NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
1880 |
1b4c   |
4001 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | ambi |
!Ser 1a
!(nh-10.23; n= 121.93 ppm) hn104 no sidechain peaks in 3D TOCSY
!INTRA
!I assign (segid="sbm1" and resid 1 and name ha) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 1 and name ha) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
! {vw, 4.66d, , 0}
!amb assign (segid="sbm1" and resid 1 and name hb) (segid="sbm1" and resid 1 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 1 and name hb) (segid="sbm2" and resid 1 and name hn) 1.8 0 ?
! {, , , }
!Ser 1b (nh-9.95ppm; n= 120.73) hn108
!NOTES 3D NOESY: noesy100-115 61 30
! no sidechain peaks in 3D TOCSY
! sc NOEs at 4.33, 2.27, 1.84, 1.73
! NN, 98, could ovlp nn+2
! N+2 (hn70/hn71) 98
! N+3 (hn55) 128
! N+4 (hn26) 112
!NOTES 4D CN: signals stronger in 4D than 3D as exected in range of H2O
!Glu 2
!INTRA
assign (segid="sbm1" and resid 2 and name ha) (segid="sbm1" and resid 2 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 2 and name ha) (segid="sbm2" and resid 2 and name hn) 1.8 0 1.7
! {m, 4.04, 8}
assign (segid="sbm1" and resid 2 and name hb*) (segid="sbm1" and resid 2 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 2 and name hb*) (segid="sbm2" and resid 2 and name hn) 1.8 0 1.1
! {s, 2.08, 10}
!
!assign (segid="sbm1" and resid 2 and name hg*) (segid="sbm1" and resid 2 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 2 and name hg*) (segid="sbm2" and resid 2 and name hn) 1.8 0 1.7
! {m?, 2.46, 10}
!remove 1ha-2hn b/c dispersive and very weak in 3d
!NOTES 3D NOESY
! (nh- 8.93ppm; n= 120.7) hn62
! noesy100- 202 98 30
! NN (hn70), 8.94, could ovlp hn62
! NN+2 (hn55) 129
! NN+3 (hn24/hn26?), 113
!NOTES 4D CN: Y= S1 or F43
!Leu 3a
!INTRA
assign (segid="sbm1" and resid 3 and name ha) (segid="sbm1" and resid 3 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm2" and resid 3 and name hn) 1.8 0 1.7
! {m, 4.04, 9, 0}
!S assign (segid="sbm1" and resid 3 and name ha) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.4
!S assign (segid="sbm2" and resid 3 and name ha) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.4
! {d', m, 4.04, 10?, 2.9, amb ovlp 10ha} shows in 3D and 4D
assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm1" and resid 3 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm2" and resid 3 and name hn) 1.8 0 1.1
! {b<, s, 1.89, 11ov?, 0.6}
!S assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm1" and resid 3 and name hn) 1.8 0 1.7
!S assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm2" and resid 3 and name hn) 1.8 0 1.7
! {b>, m?, 1.75, 10, 0} ovlp? 39hb* at 1.73
!amb assign (segid="sbm1" and resid 3 and name hg) (segid="sbm1" and resid 3 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hg) (segid="sbm2" and resid 3 and name hn) 1.8 0 4.2
! {vw, 1.54, 1, 0, amb}, not sure if hg @ 1.21 or 1.54, think 1.54 based on 4Dcc for hd1&2
!S assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm1" and resid 3 and name hn) 1.8 0 3.2
!S assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm2" and resid 3 and name hn) 1.8 0 3.2
! {d', w, 0.99, 3, 2.9}
!S assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm1" and resid 3 and name hn) 1.8 0 3.2
!S assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm2" and resid 3 and name hn) 1.8 0 3.2
! {d'', w, 0.75, 3, 2.9, amb}
!NOTES 3D NOESY: noesy100- 201 98 29
! ovlps hn62(E2) in 1H and one 15N plane away
! NN (hn55) 129, ovlps hn62(E2)
! (nh- 8.94; n= 121.37) hn70
!Leu 3b (nh- 9.01ppm) hn73
!NOTES 3D NOESY: noesy100- 194 95 28
! NN (hn35) 7.76ppm, vw(9), 142
!NOTES 4D CN: could not find
!Leu 3c (nh- 8.92; n= 121.62) hn71
! overlaps L3a in 1H and 15N in 3D
!Glu 4a
!INTRA
!I assign (segid="sbm1" and resid 4 and name ha) (segid="sbm1" and resid 4 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 4 and name ha) (segid="sbm2" and resid 4 and name hn) 1.8 0 3.2
! {w, 3.27, 5, 0}
assign (segid="sbm1" and resid 4 and name hb*) (segid="sbm1" and resid 4 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 4 and name hb*) (segid="sbm2" and resid 4 and name hn) 1.8 0 1.7
! {m, 2.24, 8ov, 1}, E4ahn at 2.24 seen by E4bhn also
!amb assign (segid="sbm1" and resid 4 and name hg*??) (segid="sbm1" and resid 4 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 4 and name hg*??) (segid="sbm2" and resid 4 and name hn) 1.8 0 3.2
! {w, 2.43, 6, 1.0, amb}
!NOTES 3D NOESY: noesy100-273 129 31
! NN-1 (hn70/71) 98, could ovlp nn-2
! NN-2 (hn62), could ovlp nn-1
!Glu 4b (nh- 7.73ppm; n= 118.47) hn35
!NOTES 3D NOESY: noesy100- 305 142 33
! K5 NN (hn30) 7.89ppm, (~3), ~137 ovlps E4b hn35
!NOTES 4D CN: could not find ha=3.33
!Lys 5a
!INTRA
assign (segid="sbm1" and resid 5 and name ha) (segid="sbm1" and resid 5 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 5 and name ha) (segid="sbm2" and resid 5 and name hn) 1.8 0 1.7
! {m, 3.90, 7, 0}
assign (segid="sbm1" and resid 5 and name hb*) (segid="sbm1" and resid 5 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 5 and name hb*) (segid="sbm2" and resid 5 and name hn) 1.8 0 1.1
! {s, 1.89, 11, 1}
!assign (segid="sbm1" and resid 5 and name hg*) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 5 and name hg*) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
! {w, 1.43, 3, 1}
assign (segid="sbm1" and resid 5 and name hd*) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 5 and name hd*) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
! {w?, 1.65 ovlp 6hb*?, 11, 1}
!I assign (segid="sbm1" and resid 5 and name he*) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 5 and name he*) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
! {vw, 2.90, 5*, 1}
!NOTES 3D NOESY: noesy100- 233 112 35
! (nh- 8.57ppm; n= 117.59) hn24; multiple with hn26 and hn30
! A6a NN (hn83) 131, could ovlp nn-1
! NN-2 (hn70/71) 97, could ovlp NN-3, not ovlpd in hn70/71 strip
! NN-3 (hn62) 97, could ovlp NN-2
!Lys5c (nh- 8.51ppm; n= 117.59) hn26
!3D NOESY: noesy100- 238 114 35
! NN-1 (hn55), could ovlp nn
! NN (hn83) 131, could ovlp nn-1
! NN-2 (hn70/71) 98, could ovlp NN-3
! NN-3 (hn62) 98, could ovlp NN-2
!4D CN: 1.65 may be hd and hg
!Lys 5b (nh- 7.88ppm; n= 118.15) hn30
!NOTES 3D NOESY: noesy100- 292 137 34
!Ala 6a
!INTRA
!I assign (segid="sbm1" and resid 6 and name ha) (segid="sbm1" and resid 6 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 6 and name ha) (segid="sbm2" and resid 6 and name hn) 1.8 0 3.2
! {w, 4.28, 5, 0}
assign (segid="sbm1" and resid 6 and name hb*) (segid="sbm1" and resid 6 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 6 and name hb*) (segid="sbm2" and resid 6 and name hn) 1.8 0 1.1
! {s, 1.67, 18, 1.1} could have inter contribution from A9hb*
!NOTES 3D NOESY: noesy100- 279 131 26
! aN-2 (hn55) 3.3ppm,~304, ovlpd w/another peak
!Ala 6b (nh- 8.18ppm) hn82
!NOTES 3D NOESY: noesy100- 267 126 26
! M7 NN (hn8) 8.33ppm, (2), 121 could ovlp V8 nn+2
! K5 aN-1 (hn30) 4.01ppm, (2), 280 could ovlp an-3,an-4
! V8 NN+2 (hn42) 8.34ppm, (), could ovlp M7 nn
! L3b aN-3 (hn70/71) 4.01ppm, (2), 280 could ovlp an-1/-4
! E2 aN-4 (hn62) 4.01ppm, (2), 280 could ovlp an-1/-3
!NOTES 4D CN: could not find
!Met 7
!INTRA
!I assign (segid="sbm1" and resid 7 and name ha) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 7 and name ha) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
! {w, 4.80, 3, 0}
assign (segid="sbm1" and resid 7 and name ha) (segid="sbm1" and resid 7 and name he*) 1.8 0 2.4
assign (segid="sbm2" and resid 7 and name ha) (segid="sbm2" and resid 7 and name he*) 1.8 0 2.4
! {mw, 4.75, 8, 1.5}
assign (segid="sbm1" and resid 7 and name hb*) (segid="sbm1" and resid 7 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 7 and name hb*) (segid="sbm2" and resid 7 and name hn) 1.8 0 1.1
! {b<, s?, 2.54, 12?, 0.6}
!RS assign (segid="sbm1" and resid 7 and name hb*) (segid="sbm1" and resid 7 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 7 and name hb*) (segid="sbm2" and resid 7 and name hn) 1.8 0 1.7
! {b>, m, 2.11, 8, 0}
!I assign (segid="sbm1" and resid 7 and name hg*) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 7 and name hg*) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
! {w, 2.85, 6, 1.0, cn}
!NOTES 3D NOESY
! noesy100- 254 121 39
! (nh- 8.33ppm; n= 115.25) hn8 close to hn9[N38], L44d&e
! V8 NN (hn43) 114, could ovlp K5 nn-2, as well as L44,N38
! K5 bN-1 (hn83) 365, ovlps L44hb and hg
! K5 NN-2 (hn24), could ovlp nn, as well as L44,N38
! A9 NN+2 9 (hn81) 140, could ovlp hn[9]N38 nn-1[13]
! L3 aN-4 (hn70) (9/3), 279, could ovlp other peaks hn9[N38]an-4, ha12[L44a], ha10[L44]
!NOTES 4D CN
! same coordinates as N38
! ha dispersive in 3D 5 ctrs in 4D go with 3
!Val 8a
!INTRA
!I assign (segid="sbm1" and resid 8 and name ha) (segid="sbm1" and resid 8 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 8 and name ha) (segid="sbm2" and resid 8 and name hn) 1.8 0 3.2
! {w, 3.52, 6, 0}
assign (segid="sbm1" and resid 8 and name hb) (segid="sbm1" and resid 8 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 8 and name hb) (segid="sbm2" and resid 8 and name hn) 1.8 0 1.1
! {s, 2.24, 10, 0}
!assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm1" and resid 8 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm2" and resid 8 and name hn) 1.8 0 1.1
! {g<, s, 1.24, 10, 2.2}
!I assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm1" and resid 8 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm2" and resid 8 and name hn) 1.8 0 3.2
! {g>, w, 0.97, 6, 2.2}
!NOTES 3D NOESY: noesy100- 239 113 33
! (nh- 8.50ppm; n= 199.20) hn43
! NN-1 (hn8) 8.33, 121, could ovlp NN+2
! NN+2 (hn52) 8.29, could ovlp nn-1
! aN-3 (hn24) 3.90ppm, ovlps hn40[E67] an-1/an-3, but it's real
!NOTES 4D CN: V8 is in same cube as E67
!
!Val 8b (nh- 8.34ppm; n= 119.20) hn42, wkr than hn43
!NOTES 3D NOESY: noesy100- 253 120 32
! NN-1 (hn) 8.33ppm, (),could ovlp hn42
! NN+2 (hn65) 8.4ppm, (), could ovlp hn42
!Ala 9
!INTRA
!I assign (segid="sbm1" and resid 9 and name ha) (segid="sbm1" and resid 9 and name hn) 1.8 0 1.5
!I assign (segid="sbm2" and resid 9 and name ha) (segid="sbm2" and resid 9 and name hn) 1.8 0 1.5
! {m?, 4.28, 7?, 0}
assign (segid="sbm1" and resid 9 and name hb*) (segid="sbm1" and resid 9 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 9 and name hb*) (segid="sbm2" and resid 9 and name hn) 1.8 0 1.1
! {s, 1.65, 11, 1.1}
!NOTES 3D NOESY:
! noesy100- 307 143 27
! (nh- 7.71ppm; n= 122.98) hn81
! V8a or b NN-1 (hn43) 114, could ovlp nn+2
! L10 or b NN (hn52) 8.31ppm,, 122, could ovlp nn-2
! M7 NN-2 (hn8) 8.33ppm, could ovlp nn
! I11 NN+2 (hn65) 8.4ppm, could ovlp nn-1
!Leu 10a
!INTRA
!I assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.7
! {m, 4.12, 9, 0}
!I assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 10 and name hd*) 1.8 0 0.9
!I assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 10 and name hd*) 1.8 0 0.9
! {d'', s, 4.12, >10}
assign (segid="sbm1" and resid 10 and name hb*) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 10 and name hb*) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.1
! {s, 2.52, 10, 0.6}
!I assign (segid="sbm1" and resid 10 and name hg?) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 10 and name hg?) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.7
! {m, 2.00, 12, 0, amb}, not sure which is 10hg, above or below
!I assign (segid="sbm1" and resid 10 and name hg?) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 10 and name hg?) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.7
! {m, 1.81, ?, 0}
!I assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
! {d', w, 1.08, 6, 2.9}
!I assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
! {d'', w, 1.02, 5, 2.9}
!NOTES 3D NOESY: noesy100- 257 122 32
! Leu 10a (nh- 8.29ppm; n= 119.76) hn52; strgr of the pair in the HSQC
! Leu 10b (nh- 8.26ppm; n= 119.60) hn48
!Ile 11a
!INTRA
!I assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 11 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 11 and name hn) 1.8 0 4.2
! {vw, 3.39, 2, 0}
assign (segid="sbm1" and resid 11 and name hb) (segid="sbm1" and resid 11 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 11 and name hb) (segid="sbm2" and resid 11 and name hn) 1.8 0 1.7
! {m, 1.67, 8, 0}
!amb assign (segid="sbm1" and resid 11 and name hg1*) (segid="sbm1" and resid 11 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 11 and name hg1*) (segid="sbm2" and resid 11 and name hn) 1.8 0 ?
! {, 1.81, ?, ?}
!amb assign (segid="sbm1" and resid 11 and name hd*) (segid="sbm1" and resid 11 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 11 and name hd*) (segid="sbm2" and resid 11 and name hn) 1.8 0 4.2
! {vw, 0.12, 2ov, 1.5, amb}
!amb assign (segid="sbm1" and resid 11 and name hg2*) (segid="sbm1" and resid 11 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 11 and name hg2*) (segid="sbm2" and resid 11 and name hn) 1.8 0 4.2
! {vw, 0.15, 2ov, 1.5, amb}
!NOTES 3D NOESY: noesy100- 246 117 29
! Ile 11a (nh- 8.44ppm; n= 121.21) hn65 close to hn67 (V13), but wkr than hn67
! Ile 11b (nh- 8.39ppm; n= 121.21) hn65a, wkr than hn65
! NN (hn) 8.1ppm, (), could be ovlpd
! NN-1 (hn) 8.2ppm, (), could be ovlpd
!NOTES 4D CN: too weak
!Asp 12
!INTRA
!I assign (segid="sbm1" and resid 12 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 12 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
! {vw, 4.26, 6*, 0}
assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 12 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 12 and name hn) 1.8 0 1.1
! {b<, s, 2.90, 9/~20, 0.6}
!RS assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 12 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 12 and name hn) 1.8 0 1.7
! {b>, m, 2.81, 7/~20, 0.6}
!NOTES 3D NOESY: noesy100- 269 127 30
! Illhb could also be K26hb*
! (nh- 8.15ppm; n= 120.73) hn64; in NOESY seems to have vw mult peak
!Val 13
!INTRA
assign (segid="sbm1" and resid 13 and name ha) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 13 and name ha) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.1
! {s, 3.82, 10, 0}
assign (segid="sbm1" and resid 13 and name hb) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 13 and name hb) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.1
! {s, 2.30, 13, 0}
!assign (segid="sbm1" and resid 13 and name hg2*) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 13 and name hg2*) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.1
! {s, 1.21, 15, 2.7}
!NOTES 3D NOESY
! (nh- 8.41ppm) hn67
! noesy100- 248 118 29
! F14 NN (hn50) 8.4ppm, could ovlp w/hn[67]- assumed f14hn-acd
! I11 NN-2 (hn65) 8.4ppm, could ovlp w/hn[67]
!NOTES HNH (clvl=0.1): 119.68 (7) F14 and 120.73 D12
!Phe 14a
!Phe 14b
!INTRA
assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 14 and name hn) 1.8 0 1.5
assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 14 and name hn) 1.8 0 1.5
! {m, 3.52, 9, 0}
!RS assign (segid="sbm1" and resid 14 and name hb*) (segid="sbm1" and resid 14 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 14 and name hb*) (segid="sbm2" and resid 14 and name hn) 1.8 0 1.7
! {m, 3.14, 9, 1.0}
assign (segid="sbm1" and resid 14 and name hb*) (segid="sbm1" and resid 14 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 14 and name hb*) (segid="sbm2" and resid 14 and name hn) 1.8 0 1.1
! {s, 2.68, 10, 0.6}
assign (segid="sbm1" and resid 14 and name hd*) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 14 and name hd*) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
! {w, 6.24, 3, 2.4}
!amb assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
! {w, 7.11, 5, 2.4}, could be to F73he* also
!NOTES 3D NOESY: noesy100- ~244 117 31
! V13 NN-1 ovlps diag
! D12 NN-2 (hn64) 8.17ppm very weak but seems to be there
!NOTES 4D CN
! an-4 or G66 4.15 in 3D and 4.17 in 4D, 13C goes w/G66 not an-4 sofrom another cube ?
! Phe 14a (nh- 8.47ppm; n= 119.76) hn50 strgr of the pair
! Phe 14b (nh- 8.43ppm; n= 119.84) hn51
!His 15
!INTRA
!I assign (segid="sbm1" and resid 15 and name ha) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 15 and name ha) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
! {vw, 5.15, 7*, 0}
assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 15 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 15 and name hn) 1.8 0 1.7
! {m?, 3.20, 4, 0.6} med-stg relative to diagonal
!RS assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 15 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 15 and name hn) 1.8 0 1.7
! {m?, 3.09, 4, 0.6} med-stg relative to diagonal
!NOTES 3D NOESY: noesy100- 219 106 35
! bN-1 (hn50) 3.14ppm, (4/2), ovlps beta2
! NN-2 (hn67) 8.4ppm, could ovlp NN-1
! (nh- 8.74ppm; n= 117.42) hn109 - VERY WEAK SIGNAL FOR 3D AND 4D
!Gln 16
!INTRA
assign (segid="sbm1" and resid 16 and name ha) (segid="sbm1" and resid 16 and name hn) 1.8 0 1.5
assign (segid="sbm2" and resid 16 and name ha) (segid="sbm2" and resid 16 and name hn) 1.8 0 1.5
! {m, 3.82, 8, 0}
assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 16 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 16 and name hn) 1.8 0 1.1
! {b<, s?, 2.41, 15/>10, 0.6, cn}
!R assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 16 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 16 and name hn) 1.8 0 1.1
! {b>, s?, 2.14, 16/>10, 0, cn}
!assign (segid="sbm1" and resid 16 and name hg*) (segid="sbm1" and resid 16 and name hn) 1.8 0 1.5
!assign (segid="sbm2" and resid 16 and name hg*) (segid="sbm2" and resid 16 and name hn) 1.8 0 1.5
! {g', m, 2.47, 10/9, 0, cn}
!R assign (segid="sbm1" and resid 16 and name hg*) (segid="sbm1" and resid 16 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 16 and name hg*) (segid="sbm2" and resid 16 and name hn) 1.8 0 3.2
! {g'', w?, 2.22, 9/7, 0, cn}
!I assign (segid="sbm1" and resid 16 and name he2*) (segid="sbm1" and resid 16 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 16 and name he2*) (segid="sbm2" and resid 16 and name hn) 1.8 0 4.2
! {e2', vw, 7.11, 5*, 1.0}
!I assign (segid="sbm1" and resid 16 and name he2*) (segid="sbm1" and resid 16 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 16 and name he2*) (segid="sbm2" and resid 16 and name hn) 1.8 0 4.2
! {e2'', vw, 6.78, *, 1.0}
!NOTES 3D NOESY: noesy100- 255 120 27
! F14 NN-2 (hn50) 8.4ppm, (),could ovlp diag
! (nh- 8.32ppm; n= 122.25) hn75; close in 15n/1H to hn74(E72)
!Tyr 17
!INTRA
assign (segid="sbm1" and resid 17 and name ha) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 17 and name ha) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.1
! {s, 4.15, 10, 0}
assign (segid="sbm1" and resid 17 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 17 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.1
! {s, 2.65, >10, 1}
!I assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 17 and name hb*) 1.8 0 3.2
!I assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 17 and name hb*) 1.8 0 3.2
! {w, 7.30, 6, 3.4}
!amb assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.7
! {m?, 7.30, ovlps 17hn, 2.4}
!SD? assign (segid="sbm1" and resid 17 and name he*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 17 and name he*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
! {vw, 6.68, 2, 2.4}
!NOTES 3D NOESY (nh- 7.37ppm; n= 115.73) hn14
! noesy100- 336 156 38
! aN-2 (hn109) 5.15ppm, other signals are present in 4D CN at 5.1 that aren't H15
!NOTES 4D CN
! aN-1 (hn75) 3.82ppm is only 1 contour
! not all Y17 peaks optimize at one 15N value
! Q16hg2 could alos be M79hb1
!Ser 18
!INTRA
!I assign (segid="sbm1" and resid 18 and name ha) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 18 and name ha) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
! {w, 4.01, 5*, 0}
!I assign (segid="sbm1" and resid 18 and name hb*) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 18 and name hb*) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
! {w, 3.49, 3*, 1}
!? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 18 and name hn) 1.8 0 ?
!? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 18 and name hn) 1.8 0 ?
! {vw, 2.38, 6*, ?}, Q16hb1 2.41, E31hg* 2.35 (E31hg* not see pk @ 9.64), or Y17hb2?
!NOTES 3D NOESY: noesy100- 140 72 29
! (nh- 9.64ppm; n= 121.37) hn112 vwk peak, may be multiple
! seems to have mult peaks in NOESY 9.66, 9.63, 9.60
! aN-4 (hn50) 3.49ppm, could ovlp beta
!NOTES 4D CN - too weak
!Gly 19
!INTRA
assign (segid="sbm1" and resid 19 and name ha*) (segid="sbm1" and resid 19 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 19 and name ha*) (segid="sbm2" and resid 19 and name hn) 1.8 0 1.7
! {s, 3.98, 8, 1.0} looks stg relative to diagonal ?
!RS assign (segid="sbm1" and resid 19 and name ha*) (segid="sbm1" and resid 19 and name hn) 1.8 0 1.1
!RS assign (segid="sbm2" and resid 19 and name ha*) (segid="sbm2" and resid 19 and name hn) 1.8 0 1.1
! {s, 3.71, 8, 1.0} looks stg relative to diagonal ?
!AMB
!amb/art assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 19 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 19 and name hn) 1.8 0 4.2
! {vw, 2.38, 3*, 1.0, amb}, could be 16hb1 2.41 ?, 31hg* at 2.35
!NOTES 3D NOESY: noesy100- 280 132 51
! S18 aN-1 (hn112) 3.9ppm, could ovlp alpha1
! (nh- 8.02ppm; n= 107.28) hn1, may be multiple
!Arg 20
!INTRA
assign (segid="sbm1" and resid 20 and name ha) (segid="sbm1" and resid 20 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 20 and name ha) (segid="sbm2" and resid 20 and name hn) 1.8 0 1.7
! {s, 3.96, 10, stg in 4d}
assign (segid="sbm1" and resid 20 and name hb*) (segid="sbm1" and resid 20 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 20 and name hb*) (segid="sbm2" and resid 20 and name hn) 1.8 0 1.7
! {s, 1.86, >10, 1}
!assign (segid="sbm1" and resid 20 and name hg*) (segid="sbm1" and resid 20 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 20 and name hg*) (segid="sbm2" and resid 20 and name hn) 1.8 0 1.7
! {g', m, 1.78, 10, cn}
!RS assign (segid="sbm1" and resid 20 and name hg*) (segid="sbm1" and resid 20 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 20 and name hg*) (segid="sbm2" and resid 20 and name hn) 1.8 0 3.2
! {w, 1.59, 6}
!I assign (segid="sbm1" and resid 20 and name hd*) (segid="sbm1" and resid 20 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 20 and name hd*) (segid="sbm2" and resid 20 and name hn) 1.8 0 4.2
! {vw, 3.17, 1}
!NOTES 3D NOESY: noesy100- 353 163 33
! (nh- 7.17ppm; n= 118.63) hn38
!Glu 21
!INTRA
!I assign (segid="sbm1" and resid 21 and name ha) (segid="sbm1" and resid 21 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 21 and name ha) (segid="sbm2" and resid 21 and name hn) 1.8 0 3.2
! {w, 4.20, 12&4, 0}
assign (segid="sbm1" and resid 21 and name hb*) (segid="sbm1" and resid 21 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 21 and name hb*) (segid="sbm2" and resid 21 and name hn) 1.8 0 3.2
! {b<, m, 2.08, 9/7, 0.6}
!amb/RS assign (segid="sbm1" and resid 21 and name hb*) (segid="sbm1" and resid 21 and name hn) 1.8 0 1.7
!amb/RS assign (segid="sbm2" and resid 21 and name hb*) (segid="sbm2" and resid 21 and name hn) 1.8 0 1.7
! {b>, m?, 1.89, 12ov/6, 0.6} 20hb* at 1.86
!assign (segid="sbm1" and resid 21 and name hg*) (segid="sbm1" and resid 21 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 21 and name hg*) (segid="sbm2" and resid 21 and name hn) 1.8 0 1.7
! {m, 2.18, 10/~8, 1}
!NOTES 3D NOESY: noesy100- ~302 142/143 38
! G22 NN (hn3) 8.3ppm, could ovlp N37 nn
! (nh- 7.77ppm; n= 115.81) (hn15) - close N37 (hn13) in 1H and 15N
!Gly 22
!INTRA
!R assign (segid="sbm1" and resid 22 and name ha*) (segid="sbm1" and resid 22 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 22 and name ha*) (segid="sbm2" and resid 22 and name hn) 1.8 0 1.7
! {a', m, 3.90, 10, 1.0}
assign (segid="sbm1" and resid 22 and name ha*) (segid="sbm1" and resid 22 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 22 and name ha*) (segid="sbm2" and resid 22 and name hn) 1.8 0 1.7
! {a'', s, 3.68, >10, 0}
!NOTES 3D NOESY: noesy100- 252 120 48
!NOTES 4D CN
! (nh- 8.35ppm; n= 109.13) hn3
! E21hb1 could also be K55hb1,E91hb1,K5hb*,M57hb2
! E21hb2 could also be K55hb2,E91hb2,V52hb,V53hb,V80hb
! E21hg* could also be E46hg*,E49hg2
!Asp 23
!INTRA
assign (segid="sbm1" and resid 23 and name ha) (segid="sbm1" and resid 23 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 23 and name ha) (segid="sbm2" and resid 23 and name hn) 1.8 0 1.7
! {m, 4.48, 8, 0, cn, amb}
assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 23 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 23 and name hn) 1.8 0 1.7
! {b<, m, 2.73, 10, 0.6}
!RS assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 23 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 23 and name hn) 1.8 0 1.7
! {b>, m, 2.62, 10, 0.6
!AMB
!amb/art assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 23 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 23 and name hn) 1.8 0 4.2
! {vw, 4.69, 4*, 0, amb}
!NOTES 3D NOESY
! (nh- 8.61ppm; n= 125.47) hn86
! noesy100- 229 110 23
! NN (hn) 8.57ppm, could ovlp hn86
!NOTES 4D CN: Close to O1 in D1, so signal not so good
!Lys 24
!INTRA
!I assign (segid="sbm1" and resid 24 and name ha) (segid="sbm1" and resid 24 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 24 and name ha) (segid="sbm2" and resid 24 and name hn) 1.8 0 3.2
! {vw, 4.26, 1, 0}
assign (segid="sbm1" and resid 24 and name hb*) (segid="sbm1" and resid 24 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 24 and name hb*) (segid="sbm2" and resid 24 and name hn) 1.8 0 1.1
! {s, 1.67, 9, 1}
!I assign (segid="sbm1" and resid 24 and name hg*) (segid="sbm1" and resid 24 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 24 and name hg*) (segid="sbm2" and resid 24 and name hn) 1.8 0 3.2
! {w, 1.13, 6, 1}
!? assign (segid="sbm1" and resid 24 and name hd*) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!? assign (segid="sbm2" and resid 24 and name hd*) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
! {vw, 1.51?, 8*, 1.0}, 26hd* at 1.51, not sure about 24hd*
!? assign (segid="sbm1" and resid 24 and name he*) (segid="sbm1" and resid 24 and name hn) 1.8 0 ?
!? assign (segid="sbm2" and resid 24 and name he*) (segid="sbm2" and resid 24 and name hn) 1.8 0 ?
! {, ?, , 1.0}
!AMB
!art? assign (segid="sbm1" and resid ? and name ?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
! {vw, 0.72-5, 1, 1.5, amb}, 40hd2* 0.72, 3hd2* 0.75, 44hd** 0.75, 77hg1*, 0.77
!art? assign (segid="sbm1" and resid ? and name ?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
! {vw, 7.08, 2*, 0} , could be 14hd* at 7.11
!art? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
! {vw, 2.22, ~5*, 0, amb}
!art? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
! {vw, 2.43, 1*, 0, amb}
!NOTES 3D NOESY: noesy100- 232 111 22
! NN-1 (hn86) 8.6ppm,could ovlp hn106
! beta-N-1 (hn86) ovlps hn86 (D23) from 15N plane one up
!NOTES 4D CN: ha only sidechain atom of K24 present
!His 25
!INTRA
!I assign (segid="sbm1" and resid 25 and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 25 and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 3.2
! {w, 4.90, 0/4}
!R assign (segid="sbm1" and resid 25 and name hb*) (segid="sbm1" and resid 25 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 25 and name hb*) (segid="sbm2" and resid 25 and name hn) 1.8 0 3.2
! {b<, w, 3.68, 4}
assign (segid="sbm1" and resid 25 and name hb*) (segid="sbm1" and resid 25 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 25 and name hb*) (segid="sbm2" and resid 25 and name hn) 1.8 0 1.1
! {b>, s, 3.25, 8} stg relative to other pks
!AMB
!art? assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
! {vw, 3.52, 3*, 0, amb}
!amb assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
! {vw, 5.34, 7*, 0} , D69ha sees wk pk @ 9.10, K26ha sees vw pk @ 9.19 - ??
!NOTES 3D NOESY: noesy100- 184 90 35
! (nh- 9.14ppm; n= 117.50) hn25 close to hn21 (E51) in 1H and 15N
! K26 (NN) 7.71ppm, could ovlp E21(n-2) from next 15N plane, so use 6 ctrs vs. 9
! 8.57/7.11 are dispersive so intensity may be reduced
! 6.78/7.11 correspond to Q16 he22 and he21, both are present in 200 ms NOESY
!NOTES 4D CN: ha 7 ctrs in 4D 1 in 3D go with 4 ctrs
!Lys 26
!INTRA
assign (segid="sbm1" and resid 26 and name ha) (segid="sbm1" and resid 26 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 26 and name ha) (segid="sbm2" and resid 26 and name hn) 1.8 0 1.1
! {s?, 5.37, 9}
assign (segid="sbm1" and resid 26 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 26 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 1.1
! {s, 1.73, >10}
!I assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 26 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 26 and name hn) 1.8 0 3.2
! {g', w, 1.51, 6, cn}
!I assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 26 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 26 and name hn) 1.8 0 3.2
! {g'', w, 1.26, 3, cn}
!I assign (segid="sbm1" and resid 26 and name hd*) (segid="sbm1" and resid 26 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 26 and name hd*) (segid="sbm2" and resid 26 and name hn) 1.8 0 3.2
! {w, 1.51, 4, 1, cn}
!I assign (segid="sbm1" and resid 26 and name he*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 26 and name he*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
! {e', vw, 3.03, 8*, 1.0}
!I assign (segid="sbm1" and resid 26 and name he*) (segid="sbm1" and resid 26 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 26 and name he*) (segid="sbm2" and resid 26 and name hn) 1.8 0 3.2
! {e'', w, 2.73, 3, 1.0}
!I assign (segid="sbm1" and resid 26 and name he*) (segid="sbm1" and resid 26 and name hg*) 1.8 0 3.2
!I assign (segid="sbm2" and resid 26 and name he*) (segid="sbm2" and resid 26 and name hg*) 1.8 0 3.2
! {w, 3.00, 4, 2.0}
!assign (segid="sbm1" and resid 26 and name ha) (segid="sbm1" and resid 26 and name hg*) 1.8 0 3.2
!assign (segid="sbm2" and resid 26 and name ha) (segid="sbm2" and resid 26 and name hg*) 1.8 0 3.2
! {w, 5.37, 3, 0.6}
!NOTES 3D: noesy100- 309 144 35
! H25 (NN-1) 9.17ppm, (9), 90, could also be F70; F70 has 7.11/7.30
!NOTES 4D CN
! hb could also ovlp I11hb,Ihb
! hd 5 at H=596, 3 at H=595, split difference and use 4 contours
! hg1 could ovlp K5,K28,K55
! hg2 could ovlp K33,K48
! hd* could ovlp K48hd*
!NOTES 13C NOESY: 23hb1-26ha could also be 69hb2 (commented out above), but probably to 23hb1
! 33ha-26hb* could also be from s18b* or v8(ab)ha;
! viol!- now think above is 33ha-36hb, 36hb & K26hb* overlap
! 23hb1-26hg2 could also be intra to 26he2, which may be at 2.72(42.07)
!Leu 27
!INTRA
!I assign (segid="sbm1" and resid 27 and name ha) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 27 and name ha) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
! {vw, 4.80, *, 0}
assign (segid="sbm1" and resid 27 and name ha) (segid="sbm1" and resid 27 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 27 and name ha) (segid="sbm2" and resid 27 and name hd*) 1.8 0 1.5
! {m, 4.84, 9, 1.7}
!amb/R assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.7
!amb/R assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.7
! {m?, 1.51, 12ov, 0.6} 26hg1 and 26hd* at 1.51
assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.7
! {m, 1.26, 9 ov?, 0.6}
!I assign (segid="sbm1" and resid 27 and name hg) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 27 and name hg) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.7
! {m?, 1.51, 12ov, 0}
assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 27 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 27 and name hn) 1.8 0 2.4
! {mw, 0.61, 7, 3.4?}
!NOTES 3D NOESY: noesy100- 223 107 31
! ha missing in 3D; very weak in 200ms
!NOTES 4D NOESY: too weak, in solvent ridge
!Lys 28
!INTRA
!I assign (segid="sbm1" and resid 28 and name hn) (segid="sbm1" and resid 28 and name hg*) 1.8 0 4.2
!I assign (segid="sbm2" and resid 28 and name hn) (segid="sbm2" and resid 28 and name hg*) 1.8 0 4.2
! {vw, 9.19, 1, 1.0}
!I assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
! {w, 4.93, 3, 0}
!I assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 28 and name hg*) 1.8 0 3.2
!I assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 28 and name hg*) 1.8 0 3.2
! {w, 4.89, 4, 1.0}
!I assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 28 and name hd*) 1.8 0 4.2
!I assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 28 and name hd*) 1.8 0 4.2
! {vw, 4.89, 2, 1.0}
!R assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
! {b<, w?, 2.35, 9/4 ovlp 31hg*?, 0.6, cn}
assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 28 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 28 and name hn) 1.8 0 1.7
! {b>, m, 1.73ov, 8, 0.6, cn}
!assign (segid="sbm1" and resid 28 and name hg*) (segid="sbm1" and resid 28 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 28 and name hg*) (segid="sbm2" and resid 28 and name hn) 1.8 0 1.7
! {m, 1.54, 9, 1, cn}
!I assign (segid="sbm1" and resid 28 and name hd*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 28 and name hd*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
! {w, 1.73 ov?, 5, 1, cn}
!I assign (segid="sbm1" and resid 28 and name he*) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 28 and name he*) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
! {vw, 3.01, 6*, 1}
!AMB
!amb/art assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
! {vw, 3.82, 1*, 0}, 13ha 3.82, 16ha 3.82, 60ha 3.85, 29ha 3.77
!NOTES 3D NOESY: noesy100- 179 88 24
! NN (hn89) 9.15ppm, vw(7), 91, nearly ovlps hn85
!NOTES 4D CN: L27 an >10 in 4D vw in 3D go with 5 ctrs
!Lys 29
!INTRA
assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 29 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 29 and name hn) 1.8 0 1.7
! {m, 3.77, 9/5}
assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 29 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 29 and name hn) 1.8 0 1.1
! {s, 2.30, >10}
!assign (segid="sbm1" and resid 29 and name hg*) (segid="sbm1" and resid 29 and name hn) 1.8 0 2.4
!assign (segid="sbm2" and resid 29 and name hg*) (segid="sbm2" and resid 29 and name hn) 1.8 0 2.4
! {mw?, 1.78, 10} some SD??
!I/RS assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 29 and name hn) 1.8 0 1.7
!I/RS assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 29 and name hn) 1.8 0 1.7
! {d', m, 1.53, 10ov?}
!I assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 29 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 29 and name hn) 1.8 0 1.7
! {d'', m, 1.07, 8, 1.0}
!I assign (segid="sbm1" and resid 29 and name he*) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 29 and name he*) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
! {vw, 2.81, 3, 1}
!NOTES 3D NOESY: noesy100- 188 92 21
! NN-1 (hn) ppm, (), ovlps hn89
!NOTES 4D CN: ha NOEs fairly strong, the rest are weak
!NOTES 13C: K29ha close to S41(e)hb at 3.79(61.90) so could have some ambiguity
!Ser 30
!INTRA
assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 30 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 30 and name hn) 1.8 0 1.1
! {s, 4.17, 10, 0}
assign (segid="sbm1" and resid 30 and name hb*) (segid="sbm1" and resid 30 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 30 and name hb*) (segid="sbm2" and resid 30 and name hn) 1.8 0 1.1
! {s, 3.88, >10, 1}
!NOTES 3D NOESY: noesy100- 166 83 40
!NOTES 4D CN: none of the NOEs to K29 are in the 4D
!Glu 31
!INTRA
!I assign (segid="sbm1" and resid 31 and name ha) (segid="sbm1" and resid 31 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 31 and name ha) (segid="sbm2" and resid 31 and name hn) 1.8 0 3.2
! {w, 4.31, 4, 0}
assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 1.7
! {b<, s, 2.52, >10&9, 0.6}
!RS assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 1.7
! {b>, m?, 2.05, 9&4, 0.6}
!assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 31 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 31 and name hn) 1.8 0 1.7
! {m, 2.35, >10ov/~10, 1.0} 28hb1 ovlps
!NOTES 3D NOESY: noesy100- 368 170 25
!Leu 32
!INTRA
assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
! {s, 4.01, 10, 0}
assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 2.4
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 2.4
! {d', s, 3.97, 12, 2.2}
!amb/RS assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
!amb/RS assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
! {m?, 2.16, ~13/2, 0.6}
assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
! {s, 1.35, ~16/~10, 0.6}
!amb assign (segid="sbm1" and resid 32 and name hg) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 32 and name hg) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
! {m?, 1.51, 10, 0} 27hb1 also at 1.51 and could be as close
!I/RS assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 32 and name hn) 1.8 0 4.2
!I/RS assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 32 and name hn) 1.8 0 4.2
! {d', vw, 1.21, 2, 2.9, amb}
assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 32 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 32 and name hn) 1.8 0 3.2
! {d'', w, 0.94, 6, 2.9, ncn}
!NOTES 3D NOESY: noesy100- 249 118 27
!Lys 33
!INTRA
assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 1.7
! {s, 3.49, >10, 0}
assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 33 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 33 and name hn) 1.8 0 1.7
! {b<, s, 1.94, 15, 0.6}
!R assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
! {w, 1.65, 6, 0, ncn}
!amb assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
! {g', w?, 1.37, 8ov/2, 1.0, ncn} ovlps 32hb2 at 1.35
!amb assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
! {g'', w?, 1.21, 10ov/0, 1.0, ncn} 32hd1*? at 1.21 and 60hb2 at 1.24
!I assign (segid="sbm1" and resid 33 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 33 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
! {w, 2.16, ~7ov/3, 1.0, ncn}
!I assign (segid="sbm1" and resid 33 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 33 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
! {vw, 1.65, 6ov/2, 1.0, ncn}
!I assign (segid="sbm1" and resid 33 and name he*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 33 and name he*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
! {w, 2.90, 3, 1, n}
!NOTES 3D NOESY: noesy100- 278 131 31
! NN-2 (hn84) 7.0ppm, (), could ovlp NN
!Glu 34
!INTRA
assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.7
! {s, 4.04, >10, 0}
assign (segid="sbm1" and resid 34 and name hb*) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 34 and name hb*) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.7
! {s, 2.33, ~15 ovlp, 0.6}
!I/RS assign (segid="sbm1" and resid 34 and name hb*) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.1
!I/RS assign (segid="sbm2" and resid 34 and name hb*) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.1
! {s, 2.19, ~15, 0.6}
!assign (segid="sbm1" and resid 34 and name hg*) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 34 and name hg*) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.7
! {m, 2.46, 9/~10, 1.0, ncn}
!RS assign (segid="sbm1" and resid 34 and name hg*) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 34 and name hg*) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.7
! {m, 2.28, 10/~10, 1.0, ncn}
!NOTES 3D NOESY: noesy100- 375 173 34
!Leu 35
!INTRA
assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
! {s, 3.58, >10, 0}
assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 35 and name hd*) 1.8 0 1.7
assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 35 and name hd*) 1.8 0 1.7
! {d', m, 3.55, 8, 2.2}
!RS assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
! {m?, 1.67, ~15ov?/8, 0.6} 35hg may ovlp but think it is at 0.78
assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
! {s, 0.94, ~15/~15, 0.6}
!amb assign (segid="sbm1" and resid 35 and name hg?) (segid="sbm1" and resid 35 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 35 and name hg?) (segid="sbm2" and resid 35 and name hn) 1.8 0 3.2
! {w?, 0.77, 8, 0} other possibilities at 0.77 L3hd2* and V77hg1* - both look too far, 36hg12?
!amb assign (segid="sbm1" and resid 35 and name hg?) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.1
!amb assign (segid="sbm2" and resid 35 and name hg?) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.1
! {w?, 1.67, >10ov/3, 0} ovlp 35hb1?, previously assigned 1.72/36.2 - dont think so
!I assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
! {d', m?, 0.61, 9, 2.9}
!I assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
! {d'', m?, 0.39, 9/?, 2.9, n}
!NOTES 3D NOESY: noesy100- 268 127 28
!NOTES 4D CN
! L32ha could also be L44, M57, E91 ha's
! L35ha could also overlap Q50ha, Q71ha
! L35bn-1 could overlap E49hb1, E72hb1
!Ile 36
!INTRA
assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 1.7
! {s, 3.22, 10, 0}
!assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 1.5
!assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 1.5
! {m, 3.48, 12/ov, 1.5}
assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
! {w, 3.48, 8, 1.5}
assign (segid="sbm1" and resid 36 and name hb) (segid="sbm1" and resid 36 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 36 and name hb) (segid="sbm2" and resid 36 and name hn) 1.8 0 1.7
! {s, 1.75, 15/>20, 0}
!amb assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
! {g1', w, ~1.75, 15/4, 1.0, cn}
!I assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 3.2
!I assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 3.2
! {g1', w, ~1.75, 7, 2.5}
!amb assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
! {g1'', w?, ~0.78, >10/1ov, 1.0, cn} 36hg2* and 35hg also at ~0.78
!assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
! {w?, 0.78ov, >10/5, 1.5} 36hg12 and 35hg also at ~0.78
assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 36 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 36 and name hn) 1.8 0 4.2
! {w?, 0.59, 10ov/5, 1.5} 35hd1* at 0.61 close to 36hn, probably closer than 36hd*
!NOTES 3D NOESY: noesy100- 235 112 29
!NOTES 4D CN: V56hg2 signal doesn't max at H=522
!Asn 37
!INTRA
assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.7
! {s, 4.20, 10, 0}
assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.7
! {s, 2.71, ~15/~15, 0.6}
!R assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.7
! {m, 2.57, >10/8, 0.6}
!amb assign (segid="sbm1" and resid 37 and name hd2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 37 and name hd2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {vw, 7.18, 9*, 1.0??} ovlps 38hn at 7.19
!amb assign (segid="sbm1" and resid 37 and name hd2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 37 and name hd2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {vw, 6.31, 2, 1.0}
!NOTES 3D NOESY: noesy100- 300 141 38
!Asn 38
!INTRA
assign (segid="sbm1" and resid 38 and name ha) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 38 and name ha) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.7
! {s, 4.66, >10, 0, cn}
assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.7
! {s, 3.03, ~15/7, 0.6}
!RS assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.1
!RS assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.1
! {s, 2.81, ~15/7, 0.6}
!I assign (segid="sbm1" and resid 38 and name hd2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 38 and name hd2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {vw, 7.56, 2, 1.0}
!I assign (segid="sbm1" and resid 38 and name hd2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 38 and name hd2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {vw, 7.06, 1, 1.0}
!NOTES 3D NOESY: noesy100- 255 121 39
!NOTES 4D CN: N37ha could also be E21ha
!no good evidence for 35ha-38hb1/2 NOE, but assigned 38hb2-35ha
!dont see 41hb*-38ha or vice versa, could be b/c 38ha at carrier frequencey
!Glu 39
!INTRA
!I assign (segid="sbm1" and resid 39 and name ha) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 39 and name ha) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
! {vw, 4.83, 3*, 0}
assign (segid="sbm1" and resid 39 and name hb*) (segid="sbm1" and resid 39 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 39 and name hb*) (segid="sbm2" and resid 39 and name hn) 1.8 0 1.7
! {m, 1.73, 8, 1}
!amb assign (segid="sbm1" and resid 39 and name hg*) (segid="sbm1" and resid 39 and name hn) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 39 and name hg*) (segid="sbm2" and resid 39 and name hn) 1.8 0 1.5
! {m, 2.79, 10 ovlp, 1.0} 38hb2 also at 2.79
!I assign (segid="sbm1" and resid 39 and name hg*) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 39 and name hg*) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
! {w, 2.35, 4, 1.0, ncn}
!3D NOESY: noesy100- 184 90 39
!4D CN: hb1? Wk signal at 2.41, 30.32 which could ovlp hg2 in 3D
!13C: 39hb*-36ha assigned, dont see 36ha-39hb*
!Leu 40
!INTRA
!I assign (segid="sbm1" and resid 40 and name ha) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 40 and name ha) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
! {w, 5.04, 4, 0, ncn}
assign (segid="sbm1" and resid 40 and name ha) (segid="sbm1" and resid 40 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 40 and name ha) (segid="sbm2" and resid 40 and name hd*) 1.8 0 1.5
! {m, 5.04, 11, 2.2}
assign (segid="sbm1" and resid 40 and name hb*) (segid="sbm1" and resid 40 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 40 and name hb*) (segid="sbm2" and resid 40 and name hn) 1.8 0 1.7
! {m, 2.05, 10/5, 0.6, ncn}
!amb assign (segid="sbm1" and resid 40 and name hb*) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 40 and name hb*) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
! {w, 1.83, 8/2, 0.6, ncn} ovlps 39hb* at 1.73
!I assign (segid="sbm1" and resid 40 and name hg) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 40 and name hg) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
! {w, 1.47, 6, 0, ncn}
assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
! {d', w, 0.91, 5, 2.9, ncn} V80hg2* at 0.94
!amb assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
! {d'', w, 0.75, 9ovlp, 2.9, amb} 44hd*, 3hd2* and V77hg1* also near 0.75
!NOTES 3D NOESY: noesy100- 298 139 33
!Dont see 40hb*-37ha or 37ha-40hb*
!Ser 41d
!INTRA
assign (segid="sbm1" and resid 41 and name ha) (segid="sbm1" and resid 41 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 41 and name ha) (segid="sbm2" and resid 41 and name hn) 1.8 0 1.7
! {m, 4.01, 9}
assign (segid="sbm1" and resid 41 and name hb*) (segid="sbm1" and resid 41 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 41 and name hb*) (segid="sbm2" and resid 41 and name hn) 1.8 0 1.1
! {s, 3.85, 11}
!AMB
!amb assign (segid="sbm1" and resid ? and name hn) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name hn) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
! {vw, 8.33, 5*, 0}, 7hn, 38hn, F43hn, or L44hn ??
!?!assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!?!assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
! {vw, 1.73-5, 8*, 0}, too many choices - all 41 multiples see it
!NOTES 3D NOESY: noesy100- 394 181 44
! (nh- 6.70ppm; n= 111.79) hn97 mult peak with 98/99
!Ser 41e (nh- 6.71ppm; n= 112.27) hn98
!NOTES 3D NOESY: noesy100- 393 ~181 43
! 7.41 is dispersive
!NOTES 4D CN: overlaps Ser 41d
!Ser 41f (nh- 6.78ppm; n= 112.75) hn99
!NOTES 3D NOESY: noesy100- 387 ~178 43
! 7.41 is dipsersive
!NOTES 4D CN: Ser41f missing or too weak
!His 42d
!INTRA
!I assign (segid="sbm1" and resid 42 and name ha) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 42 and name ha) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
! {?, 4.64, ?, 0}
!I assign (segid="sbm1" and resid 42 and name hb*) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 42 and name hb*) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
! {b<, vw, 3.60, 2, 0.6}
!I assign (segid="sbm1" and resid 42 and name hb*) (segid="sbm1" and resid 42 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 42 and name hb*) (segid="sbm2" and resid 42 and name hn) 1.8 0 3.2
! {b>, w, 3.33, 3, 0.6}
!AMB
!M assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
! {vw, 0.74, 4*, ?} , too many choices
!NOTES 3D NOESY: noesy100- 135 70 27
!His 42e (nh- 9.57ppm; n= 122.25) hn105
!NOTES 3D NOESY: noesy100- 148 75 28
!His 42f (nh- 9.46ppm; n= 121.37) hn100
!NOTES 3D NOESY: noesy100- 157 79 29
!Phe 43d
!INTRA
!I assign (segid="sbm1" and resid 43 and name ha) (segid="sbm1" and resid 43 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 43 and name ha) (segid="sbm2" and resid 43 and name hn) 1.8 0 4.2
! {vw, 4.64, 4*, 0}
assign (segid="sbm1" and resid 43 and name hb*) (segid="sbm1" and resid 43 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 43 and name hb*) (segid="sbm2" and resid 43 and name hn) 1.8 0 1.7
! {m?, 3.39, 5, 1.0}
assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 43 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 43 and name hn) 1.8 0 3.2
! {w, 7.17, 3, 2.4, amb}
!I assign (segid="sbm1" and resid 43 and name he*) (segid="sbm1" and resid 43 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 43 and name he*) (segid="sbm2" and resid 43 and name hn) 1.8 0 4.2
! {vw, 7.36, 4*, 2.4, amb}
!AMB
!NOTES 3D NOESY: noesy100- 242 116 25
! ha dispersive
!Phe 43e (nh- 8.33ppm; n= 123.78) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26
!Phe 43f (nh- 8.06ppm; n= 123.22) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26
!Leu 44d
!INTRA
assign (segid="sbm1" and resid 44 and name ha) (segid="sbm1" and resid 44 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 44 and name ha) (segid="sbm2" and resid 44 and name hn) 1.8 0 1.7
! {m, 4.04, 8, 0}
!amb assign (segid="sbm1" and resid 44 and name hb*) (segid="sbm1" and resid 44 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 44 and name hb*) (segid="sbm2" and resid 44 and name hn) 1.8 0 3.2
! {b<, w?, 1.75, 10ov, 0.6}
assign (segid="sbm1" and resid 44 and name hb*) (segid="sbm1" and resid 44 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 44 and name hb*) (segid="sbm2" and resid 44 and name hn) 1.8 0 1.1
! {b>, s, 1.62, 10, 0.6}
!amb assign (segid="sbm1" and resid 44 and name hg) (segid="sbm1" and resid 44 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 44 and name hg) (segid="sbm2" and resid 44 and name hn) 1.8 0 3.2
! {w?, 1.75, 10ov, 0}
!I assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 44 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 44 and name hn) 1.8 0 1.7
! {m, 0.78, 10, 2.3}
!NOTES 3D NOESY: noesy100- ~254 ~120 39
! alpha- 4.04 ppm (8) ~279 ovlps N38 an-4[9/31] & M7 an-4[8/70]
! beta- 1.75 ppm (10) 363 ovlps M7 bn-1[8/83]
! NN-1 (hn102) 8.50ppm, (9/2), 115 ovlps nn[43]
!Leu 44e (nh- 8.28ppm; n= 115.41) hn12
!NOTES 3D NOESY: noesy100- ~257 ~122 39
! NN-1 (hn103) 8.33ppm, (), could ovlp hn12
!Leu 44f (nh- 8.15ppm; n= 115.33) hn11
!NOTES 3D NOESY: noesy100- 268 ~128 39
! NN-1 (hn123)8.06ppm, (5), 131 nearly ovlps hn11
!NOTES 4D CN: too weak and overlapped
!Glu 45
!INTRA
assign (segid="sbm1" and resid 45 and name ha) (segid="sbm1" and resid 45 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 45 and name ha) (segid="sbm2" and resid 45 and name hn) 1.8 0 1.1
! {s, 4.23, 10}
assign (segid="sbm1" and resid 45 and name hb*) (segid="sbm1" and resid 45 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 45 and name hb*) (segid="sbm2" and resid 45 and name hn) 1.8 0 1.1
! {s, 2.24, 10}
!assign (segid="sbm1" and resid 45 and name hg*) (segid="sbm1" and resid 45 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 45 and name hg*) (segid="sbm2" and resid 45 and name hn) 1.8 0 1.7
! {g', m, 2.79, 10}
!RS assign (segid="sbm1" and resid 45 and name hg*) (segid="sbm1" and resid 45 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 45 and name hg*) (segid="sbm2" and resid 45 and name hn) 1.8 0 1.7
! {g'', m, 2.35, 8, 1.0}
!AMB
!amb/art? assign (segid="sbm1" and resid 84 and name ha) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 84 and name ha) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
! {vw, 4.68, 5, 0, cn}, chem shift 84ha not in 3D; could be 42ha as assigned
!NOTES 3D NOESY: noesy100- 338 157 33
!Glu 45e (nh- 7.35ppm; n= 118.63) hn36
!NOTES 3D NOESY: noesy100- 338 157 33
! NOE to 8.15 verifies that d/f overlap
!Glu 45f (nh- 7.32ppm; n= 118.63) hn37
!NOTES 3D NOESY: noesy100- 340 159 33
! NN-2 (hn103) 8.3ppm, (), could ovlp nn-1!
!Glu 46d
!Glu 46e
!Glu 46f
!INTRA
!I assign (segid="sbm1" and resid 46 and name ha) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 46 and name ha) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
! {vw, 4.64, 4*&6, 0}
assign (segid="sbm1" and resid 46 and name hb*) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 46 and name hb*) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.7
! {m, 1.97, 8, 1}
!assign (segid="sbm1" and resid 46 and name hg*) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 46 and name hg*) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.7
! {m, 2.22, 10, 1} ovlps 46hb<
!AMB
!amb assign (segid="sbm1" and resid C and name hb?) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid C and name hb?) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.7
! {m, 1.97, 9, 0, cn} , E91hb1, 5hb*, 55hb*, 31hb2
!amb/art? assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
! {vw, 1.10, 6*, 1.0}, could be 80hg1* at 1.10; 47hg12 at 1.07
!amb assign (segid="sbm1" and resid and name h?) (segid="sbm1" and resid 46 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid and name h?) (segid="sbm2" and resid 46 and name hn) 1.8 0 ?
! {w, 1.78, 5, , }, 44hg, 47hb, or 47hg11
!NOTES 3D NOESY: noesy100- 313 ~146 32
! NN (hn116) 7.82ppm, (8/2), ~140 nearly ovlps hn45
! beta-N-1 (hn36) 2.22ppm, (10/2), could ovlp beta
!Ile 47
!INTRA
!assign (segid="sbm1" and resid 47 and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 1.1
!assign (segid="sbm2" and resid 47 and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 1.1
! {s, 3.90, 10, 1.5}
!AMB
!art? assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
! {vw, 3.83, 2, 1.5}
!NOTES 3D NOESY: noesy100-302 141 28 (values from HOHAHA-HSQC)
! hn too weak to observe in 3D or 4D
!Ile 47e? (nh- 7.81ppm) N= 122.25 hn116 very weak peak
!NOTES 4D CN: too weak
!Lys 48
!nitrogen data too weak
!INTRA
!SEQ
!MED
!LONG
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 217 105 20
! an-1 and he could overlap
!NOTES 4D CN: too weak
!Glu 49
!INTRA
!I assign (segid="sbm1" and resid 49 and name ha) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 49 and name ha) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
! {w, 4.80 5, cn}
assign (segid="sbm1" and resid 49 and name hb*) (segid="sbm1" and resid 49 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 49 and name hb*) (segid="sbm2" and resid 49 and name hn) 1.8 0 1.1
! {b<, s, 2.09, >10ovlp/~10, 0.6, cn}
!RS assign (segid="sbm1" and resid 49 and name hb*) (segid="sbm1" and resid 49 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 49 and name hb*) (segid="sbm2" and resid 49 and name hn) 1.8 0 1.7
! {m, 2.03, >10ovlp/~10, 0.6}
!amb assign (segid="sbm1" and resid 49 and name hg*) (segid="sbm1" and resid 49 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 49 and name hg*) (segid="sbm2" and resid 49 and name hn) 1.8 0 1.7
! {g', m, 2.28, 8ovlp/8, 1.0, cn}
!amb assign (segid="sbm1" and resid 49 and name hg*) (segid="sbm1" and resid 49 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 49 and name hg*) (segid="sbm2" and resid 49 and name hn) 1.8 0 1.7
! {m, 2.13, >10ovlp/7, 1.0, cn} 50hb1 at 2.16
!NOTES 3D NOESY: noesy100- 304 ~141 31
! NN (hn88) 8.5ppm, , ~113 ovlps nn-1
! NN-2 (hn116) 7.8ppm, (), could ovlp hn59
!NOTES 4D CN: plane overlaps K55, so any NOEs from the CN could be to K55hn
!Gln 50 - INTRA
assign (segid="sbm1" and resid 50 and name ha) (segid="sbm1" and resid 50 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 50 and name ha) (segid="sbm2" and resid 50 and name hn) 1.8 0 1.7
! {s, 3.66, 12}{DJW lowered this to 1.7}
assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 50 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 50 and name hn) 1.8 0 1.7
! {b<, s, 2.16, 18/6} 49hg2 at 2.13 ?
!RS assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 50 and name hn) 1.8 0 1.1
!RS assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 50 and name hn) 1.8 0 1.1
! {b>, s, 1.94, 15/8}
!amb assign (segid="sbm1" and resid 50 and name hg*) (segid="sbm1" and resid 50 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 50 and name hg*) (segid="sbm2" and resid 50 and name hn) 1.8 0 3.2
! {w, 2.35, 9ov/4} 51hg* also at 2.35
!NOTES 3D NOESY: noesy100- 237 113 22
!NOTES 4D CN: close to D23 in H and N, baseline troulbes at N=11, h=515-525
!Glu 51
!INTRA
assign (segid="sbm1" and resid 51 and name ha) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 51 and name ha) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.7
! {s, 4.09, >10, 0}
assign (segid="sbm1" and resid 51 and name hb*) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 51 and name hb*) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.7
! {s, 2.05, >10ov?/>10, 0}
!amb assign (segid="sbm1" and resid 51 and name hg*) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 51 and name hg*) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.7
! {m?, 2.35, >10/~10, 0} 50hg* also at 2.35
!AMB
!art? assign (segid="sbm1" and resid X and name hb?) (segid="sbm1" and resid 51 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid X and name hb?) (segid="sbm2" and resid 51 and name hn) 1.8 0 4.2
! {vw, 2.79, 2, 0, ncn}, X= N37hb1, N38hb2, F76hb2 - dont like any
!NOTES 3D NOESY: noesy100- 184 90 36
! NN-2 (hn59) 7.71ppm, (6), 144 ovlps hn[25]H25 nn[27]
! beta-N-1 (hn88) 1.9ppm, (), could ovlp beta, beta and beta-1 carbons also overlap
!Val 52
!INTRA
assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.7
! {m, 3.63, 8, 0}
assign (segid="sbm1" and resid 52 and name hb) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 52 and name hb) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.7
! {s, 2.11, 13, 0}
!assign (segid="sbm1" and resid 52 and name hg2*) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 52 and name hg2*) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.1
! {s, 1.02, 11, 1.5, g<}
!assign (segid="sbm1" and resid 52 and name hg1*) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 52 and name hg1*) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.7
! {w?, 0.83, 9/4, 1.5, g>}
!AMB
!NOTES 3D NOESY: noesy100- 365 168 34
!Val 53
!INTRA
assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 53 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 53 and name hn) 1.8 0 1.7
! {m, 3.36, 9, 0}
assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 53 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 53 and name hn) 1.8 0 1.7
! {s, 2.08, >10/ovlp, 0}
!I assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 53 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 53 and name hn) 1.8 0 3.2
! {w, 0.96, 5/ovlp, 1.5, cn}
!assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 53 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 53 and name hn) 1.8 0 1.1
! {s, 0.90, >10, 1.5, cn}
!AMB
!NOTES 3D NOESY: noesy100- 387 178 32
! beta-N-1 (hn2.0) 2.0ppm, (10/2),could ovlp beta, ovlps in Carbon as well
!Asp 54
!INTRA
assign (segid="sbm1" and resid 54 and name ha) (segid="sbm1" and resid 54 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 54 and name ha) (segid="sbm2" and resid 54 and name hn) 1.8 0 1.7
! {m, 4.28, 9, 0}
assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 54 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 54 and name hn) 1.8 0 1.7
! {s, 2.65, >10, 1}
!AMB
!art? assign (segid="sbm1" and resid 76 and name he*) (segid="sbm1" and resid 54 and name hn) 1.8 0 6.6
!art? assign (segid="sbm2" and resid 76 and name he*) (segid="sbm2" and resid 54 and name hn) 1.8 0 6.6
! {vw, 7.30, 7*, 2.4}, shoulder of bigger peak
!NOTES 3D NOESY: noesy100- 227 108 31
! V52 alpha-N-2 (hn34) 3.66ppm, (9/2), 293 could ovlp an-4
! Q50 alpha-N-4 (hn88) 3.66ppm, (9/2), 293 could ovlp an-2
!NOTES 4D CN: close to O1 in D1
!Lys 55
!hn nearly ovlps E49
!INTRA
assign (segid="sbm1" and resid 55 and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 55 and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.7
! {s, 4.15, 10, 0}
assign (segid="sbm1" and resid 55 and name hb*) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 55 and name hb*) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.7
! {s, 1.97, ~10, 1, cn}
!assign (segid="sbm1" and resid 55 and name hg*) (segid="sbm1" and resid 55 and name hn) 1.8 0 2.4
!assign (segid="sbm2" and resid 55 and name hg*) (segid="sbm2" and resid 55 and name hn) 1.8 0 2.4
! {mw, 1.51, 7, 1, cn}
!amb assign (segid="sbm1" and resid 55 and name hd*) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 55 and name hd*) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.7
! {m, 1.65?, 7, 1, cn}
!I assign (segid="sbm1" and resid 55 and name he*) (segid="sbm1" and resid 55 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 55 and name he*) (segid="sbm2" and resid 55 and name hn) 1.8 0 4.2
! {vw, 2.92, 9*, 1, cn}
!NOTES 3D NOESY: noesy100- 302 141 31
!NOTES 4D CN: plane overlaps E49, so NOEs from 4D CN could be to E49 instead
!Val 56
!INTRA
assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.7
! {s, 3.60, >10, 0}
assign (segid="sbm1" and resid 56 and name hb) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 56 and name hb) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.7
! {s, 2.35, >10ov bn+1, 0}
!assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.1
! {s, 1.21, >>10, 1.5}
!assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 56 and name hn) 1.8 0 2.4
!assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 56 and name hn) 1.8 0 2.4
! {mw?, 0.83, 10, 1.5}
!NOTES 3D NOESY: noesy100- 278 131 27
! E58 NN+2 (hn39) 8.27ppm, (), could ovlp nn
! V52 alpha-N-4 (hn34) 3.66ppm, (10/2), ~293, could ovlp ha
!Met 57
!INTRA
assign (segid="sbm1" and resid 57 and name ha) (segid="sbm1" and resid 57 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 57 and name ha) (segid="sbm2" and resid 57 and name hn) 1.8 0 1.7
! {s, 4.03, 10, 0}
assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 57 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 57 and name hn) 1.8 0 1.7
! {b<, s, 2.33, >10ov, 0.6, cn/amb}
!R assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 57 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 57 and name hn) 1.8 0 1.7
! {b>, m, 1.89, 10, 0.6}
!assign (segid="sbm1" and resid 57 and name hg*) (segid="sbm1" and resid 57 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 57 and name hg*) (segid="sbm2" and resid 57 and name hn) 1.8 0 1.7
! {m?, 2.84, >10, 1.0, cn} viol with stg asbd8
!? assign (segid="sbm1" and resid 57 and name he*) (segid="sbm1" and resid 57 and name hn) 1.8 0 ?
!? assign (segid="sbm2" and resid 57 and name he*) (segid="sbm2" and resid 57 and name hn) 1.8 0 ?
! {?, 1.99, ?, 1.5}
!NOTES 3D NOESY: noesy100- 256 ~121 37
! E58 NN (hn39) 8.27ppm, (>10/2), ~123 ovlps hn19
! V56 beta-N-1 (hn80) 2.33ppm, (10/2), ovlps hb2 in H and C
!Glu 58
!INTRA
assign (segid="sbm1" and resid 58 and name ha) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 58 and name ha) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.7
! {s, 4.04, 15, 0}
assign (segid="sbm1" and resid 58 and name hb*) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 58 and name hb*) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.7
! {s, 2.13, 15, 1}
!assign (segid="sbm1" and resid 58 and name hg*) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 58 and name hg*) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.7
! {m, 2.38, 11&10, 1.0}
!I assign (segid="sbm1" and resid 58 and name hg*) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 58 and name hg*) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.7
! {m?, 2.27, 12&4, 1.0}
!NOTES 3D NOESY: noesy100- 260 123 33
!NOTES 4D CN
! M57 NN-1 (hn19) 8.30ppm, (), could ovlp hn39
! T59 NN (hn18) 8.04ppm, (12), 132 could ovlp nn-2[80]
!Thr 59
!INTRA
assign (segid="sbm1" and resid 59 and name ha) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 59 and name ha) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.7
! {s, 3.98, 15}
assign (segid="sbm1" and resid 59 and name hb) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 59 and name hb) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.7
! {m, 4.42, 9}
!assign (segid="sbm1" and resid 59 and name hg2*) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 59 and name hg2*) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.7
! {m?, 1.37, 11}
!NOTES 3D NOESY: noesy100- 298 140 29
! D61 NN (hn20) 7.7ppm, (11), ovlps L60 hn[68]
!Asp 61
!INTRA
assign (segid="sbm1" and resid 61 and name ha) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 61 and name ha) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.7
! {s, 4.39, >10}
assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.7
! {s, 2.65, 16}
!NOTES 3D NOESY: noesy100- 304 142 36
! NN-1 (hn68) 7.81ppm, (25/3), could ovlp D61 hn20
! NN (hn53) 7.78ppm, (25/3), could ovlp D61 hn20
!Glu 62
!INTRA
assign (segid="sbm1" and resid 62 and name ha) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 62 and name ha) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.2
! {s, 4.12, 16, 0}
assign (segid="sbm1" and resid 62 and name hb*) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 62 and name hb*) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.2
! {s, 2.11, 18, 1}
assign (segid="sbm1" and resid 62 and name hg*) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 62 and name hg*) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.2
! {m?, 2.38, 11}
!NOTES 3D NOESY: noesy100- 301 141 32
! NN-1 (hn20) 7.74ppm, (), ovlps E62 hn53
! NN-2 (hn68) 7.81ppm, (), ovlps E62 hn53
!Asp 63
!INTRA
assign (segid="sbm1" and resid 63 and name ha) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 63 and name ha) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.2
! {m, 5.02, 9, 0}
assign (segid="sbm1" and resid 63 and name hb*) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 63 and name hb*) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.2
! {s, 2.57, 12, 1}
!NOTES 3D NOESY: noesy100- 350 162 34
! E62 NN-1 (hn53) 7.79ppm, (14/2), 141 could ovlp nn-2[20]
! D61 NN-2 (hn20) 7.74ppm, (14/2), 141 could ovlp nn-1[53]
!Gly 64
!INTRA
assign (segid="sbm1" and resid 64 and name ha*) (segid="sbm1" and resid 64 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 64 and name ha*) (segid="sbm2" and resid 64 and name hn) 1.8 0 1.2
! {s, 3.93, 14, 0}
!NOTES 3D NOESY: noesy100- 290 136 49
! G66 NN+2 (hn4) 8.09ppm, (), could ovlp nn
!Asp 65
!INTRA
assign (segid="sbm1" and resid 65 and name ha) (segid="sbm1" and resid 65 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 65 and name ha) (segid="sbm2" and resid 65 and name hn) 1.8 0 1.7
! {m/s, 4.88, 8}
!R assign (segid="sbm1" and resid 65 and name hb*) (segid="sbm1" and resid 65 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 65 and name hb*) (segid="sbm2" and resid 65 and name hn) 1.8 0 1.1
! {b<, s, 2.81, 11}
assign (segid="sbm1" and resid 65 and name hb*) (segid="sbm1" and resid 65 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 65 and name hb*) (segid="sbm2" and resid 65 and name hn) 1.8 0 1.2
! {b>, s, 2.60, 15}
!NOTES 3D NOESY: noesy100- 274 129 38
! NN (hn4) 8.09ppm, (24/2), could ovlp hn16
!Gly 66
!INTRA
assign (segid="sbm1" and resid 66 and name ha*) (segid="sbm1" and resid 66 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 66 and name ha*) (segid="sbm2" and resid 66 and name hn) 1.8 0 1.2
! {a>, s, 3.88, 14}
!RS assign (segid="sbm1" and resid 66 and name ha*) (segid="sbm1" and resid 66 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 66 and name ha*) (segid="sbm2" and resid 66 and name hn) 1.8 0 1.7
! {a<, s, 4.15, 11}
!NOTES 3D NOESY: noesy100- 274 129 47
! D65 NN-1 (hn16) 8.09ppm, (), ovlps hn4
!Glu 67
!INTRA
assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 67 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 67 and name hn) 1.8 0 1.7
! {m-s, 5.07, 8, 0}
assign (segid="sbm1" and resid 67 and name hb*) (segid="sbm1" and resid 67 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 67 and name hb*) (segid="sbm2" and resid 67 and name hn) 1.8 0 1.2
! {s, 1.97, 14ov, 1}
assign (segid="sbm1" and resid 67 and name hb*) (segid="sbm1" and resid 67 and name ha) 1.8 0 1.2
assign (segid="sbm2" and resid 67 and name hb*) (segid="sbm2" and resid 67 and name ha) 1.8 0 1.2
assign (segid="sbm1" and resid 67 and name hg*) (segid="sbm1" and resid 67 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 67 and name hg*) (segid="sbm2" and resid 67 and name ha) 1.8 0 3.2
!I assign (segid="sbm1" and resid 67 and name hg*) (segid="sbm1" and resid 67 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 67 and name hg*) (segid="sbm2" and resid 67 and name hn) 1.8 0 1.7
! {g', m, 2.38, 8, 1.0, cn}
!I assign (segid="sbm1" and resid 67 and name hg*) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 67 and name hg*) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
! {g'', vw, 2.03, ?/1, 0, cn}
!NOTES 3D NOESY: noesy100- 241 115 33
! D65 NN-2 (hn16) 8.09ppm, (), could ovlp nn-1
!Cys 68
!INTRA
assign (segid="sbm1" and resid 68 and name ha) (segid="sbm1" and resid 68 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 68 and name ha) (segid="sbm2" and resid 68 and name hn) 1.8 0 1.2
! {ms, 5.18, 9}
!R assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 1.7
! {b<, m, 3.11, 8}
assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 1.1
! {b>, s, 2.84, 11}
assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 68 and name ha) 1.8 0 1.2
assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 68 and name ha) 1.8 0 1.2
!NOTES 3D NOESY: noesy100- 164 82 31
! X/Y= R20hg1,hg2 not in 4D NOESY, also observed for G66
!NOTES 4D CN
! K26ha 4 ctrs in 4D 9* in 3D go with 2
! K28ha 6ctrs in 4D 3 in 3D go with 4
!Asp 69
!INTRA
assign (segid="sbm1" and resid 69 and name ha) (segid="sbm1" and resid 69 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 69 and name ha) (segid="sbm2" and resid 69 and name hn) 1.8 0 1.2
! {m, 5.34, 8}
!R assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 2.4
!R assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 2.4
! {b<, w, 3.55, 6}
assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 1.2
! {b>, m?, 2.79, 10?}
assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 69 and name ha) 1.8 0 1.2
assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 69 and name ha) 1.8 0 1.2
!NOTES 3D NOESY: noesy100- 233 111 27
!Phe 70
!INTRA
assign (segid="sbm1" and resid 70 and name ha) (segid="sbm1" and resid 70 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 70 and name ha) (segid="sbm2" and resid 70 and name hn) 1.8 0 1.7
! {w, 3.39, 3; but med rel to others}
assign (segid="sbm1" and resid 70 and name hb*) (segid="sbm1" and resid 70 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 70 and name hb*) (segid="sbm2" and resid 70 and name hn) 1.8 0 1.2
! {s, 2.60, 6} strong relative to others
assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
! {w, 6.32, 1}
assign (segid="sbm1" and resid 70 and name hb*) (segid="sbm1" and resid 70 and name ha) 1.8 0 1.2
assign (segid="sbm2" and resid 70 and name hb*) (segid="sbm2" and resid 70 and name ha) 1.8 0 1.2
assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm1" and resid 70 and name ha) 1.8 0 4.2
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm2" and resid 70 and name ha) 1.8 0 4.2
!I assign (segid="sbm1" and resid 70 and name he*) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 70 and name he*) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
! {vw, 6.95, 4*}
!amb assign (segid="sbm1" and resid 70 and name hz) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 70 and name hz) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
! {vw, 7.11, 8*} 14he* and 73he* at 7.11 and close in space
!NOTES 3D NOESY: noesy100- 181 89 32
!Gln 71
!INTRA
assign (segid="sbm1" and resid 71 and name ha) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 71 and name ha) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.1
! {s, 3.55, 15, 0}
assign (segid="sbm1" and resid 71 and name hb*) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 71 and name hb*) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.1
! {s, 2.13, 17ovlp/>10, 1.0} 71hg2 at 2.16?, 72hb2 at 2.09 should be wk
!assign (segid="sbm1" and resid 71 and name hg*) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 71 and name hg*) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.7
! {g', m, 2.30, 14ovlp/10, 1.0} 72hg2 at 2.33?
!RS assign (segid="sbm1" and resid 71 and name hg*) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 71 and name hg*) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.7
! {g'', m, 2.16, 17ovlp/10, 1.0} 71b* at 2.13
!I assign (segid="sbm1" and resid 71 and name he2*) (segid="sbm1" and resid 71 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 71 and name he2*) (segid="sbm2" and resid 71 and name hn) 1.8 0 4.2
! {e2', vw, 7.32, 1ov?, 1.0}
!assign (segid="sbm1" and resid 71 and name he2*) (segid="sbm1" and resid 71 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 71 and name he2*) (segid="sbm2" and resid 71 and name hn) 1.8 0 4.2
! {e2'', vw, 6.73, 3*, 1.0}
assign (segid="sbm1" and resid 71 and name he2*) (segid="sbm1" and resid 71 and name ha) 1.8 0 4.2
assign (segid="sbm2" and resid 71 and name he2*) (segid="sbm2" and resid 71 and name ha) 1.8 0 4.2
assign (segid="sbm1" and resid 71 and name hg*) (segid="sbm1" and resid 71 and name ha) 1.8 0 1.7
assign (segid="sbm2" and resid 71 and name hg*) (segid="sbm2" and resid 71 and name ha) 1.8 0 1.7
assign (segid="sbm1" and resid 71 and name hb*) (segid="sbm1" and resid 71 and name ha) 1.8 0 1.7
assign (segid="sbm2" and resid 71 and name hb*) (segid="sbm2" and resid 71 and name ha) 1.8 0 1.7
!NOTES 3D NOESY: noesy100- 288 135 35
! D69 NN-2 (hn78) 8.58ppm, (4/2), 110 could ovlp nn+2
! F73 NN+2 (hn72) 8.62ppm, (4/2), 110 could ovlp nn-2
!Glu 72
!close to Q16 in 1H and 15N
!INTRA
assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.1
! {s, 4.01, 12, 0}
assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.2
! {b<, s, 2.35, 17, 0.6}
!RS assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.7
! {b>, m, 2.09, 8, 0.6}
assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.7
! {g', m, 2.46, 9, 1.0}
assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 72 and name ha) 1.8 0 1.7
assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 72 and name ha) 1.8 0 1.7
assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 72 and name ha) 1.8 0 1.2
assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 72 and name ha) 1.8 0 1.2
!RS assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.7
! {g'', m, 2.33, 8, 1.0}
!NOTES 3D NOESY: noesy100- 254 121 28
! M74 NN+2 (hn32) 8.00ppm, () could ovlp nn-1
!Phe 73
!INTRA
!I assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 73 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 73 and name hn) 1.8 0 3.2
! {w, 4.39, 4, 0}
assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.7
! {s, 3.33, 12, 0.6}
!RS assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.7
! {m?, 3.22, 10, 0.6}
!amb assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.7
! {m, 6.92, 7, 2.4, amb}
!NOTES 3D NOESY: noesy100- 229 110 29
! Q71 NN-2 (hn28) 7.93ppm, (), could ovlp nn
!NOTES 4D CN: close to O1 in D1 so intensity greatly attenuated
!Met 74
!INTRA
assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.7
! {s, 3.68, 10, 0}
!amb assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 74 and name he*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 74 and name he*) 1.8 0 1.5
! {m, 3.69, 10, 1.5, vvw cfilt}
!R assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.7
! {b<, m, 1.67, 13ov, 0.6, amb} 74he* at ~1.64
assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.7
! {b>, s, 1.48, 13&10, 0.6, cn}
!assign (segid="sbm1" and resid 74 and name hg*) (segid="sbm1" and resid 74 and name hn) 1.8 0 2.4
!assign (segid="sbm2" and resid 74 and name hg*) (segid="sbm2" and resid 74 and name hn) 1.8 0 2.4
! {mw?, 1.94, 7, 1, ncn}
!amb assign (segid="sbm1" and resid 74 and name he*) (segid="sbm1" and resid 74 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 74 and name he*) (segid="sbm2" and resid 74 and name hn) 1.8 0 3.2
! {w, 1.64, 13ov, 1.5, amb}
!NOTES 3D NOESY: noesy100- 282 133 34
! F76 NN+2 (hn23) 7.99ppm, (), could ovlp M74 hn32
!Ala 75
!INTRA
assign (segid="sbm1" and resid 75 and name ha) (segid="sbm1" and resid 75 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 75 and name ha) (segid="sbm2" and resid 75 and name hn) 1.8 0 1.7
! {s, 4.01, 12, 0, cn}
assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 1.7
! {s, 1.24, 19, 1.1}
!NOTES 3D NOESY: noesy100- 294 138 22
! M74 NN-1 (hn32) 8.00ppm, (14/2), 133 ovlps nn
! F76 NN (hn23) 7.99ppm, (14/2), 133 ovlps nn-1
!Phe 76
!INTRA
!I assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 76 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 76 and name hn) 1.8 0 3.2
! {w, 4.31, 5, 0, cn}
assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 76 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 76 and name hn) 1.8 0 1.7
! {b<, s, 3.06, 13/11, 0.6}
!RS assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 76 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 76 and name hn) 1.8 0 1.7
! {b>, m, 2.81, 10/5, 0.6}
!amb assign (segid="sbm1" and resid 76 and name hd*) (segid="sbm1" and resid 76 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 76 and name hd*) (segid="sbm2" and resid 76 and name hn) 1.8 0 1.7
! {m, 7.30, 9, 2.4, amb}
!NOTES 3D NOESY: noesy100- 283 133 35
! ha vw in 3D NOESY and 10 ctrs in 4D go with 5 ctrs
!Val 77
!INTRA
assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.1
! {s, 3.44, 11, 0}
assign (segid="sbm1" and resid 77 and name hb) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 77 and name hb) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.1
! {s, 1.73, 15, 0}
!amb assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.7
! {m?, 0.77, 11, 1.5} 3hd2* may contribute as inter
!assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.1
! {s, 0.48, 15, 1.5}
!NOTES 3D NOESY: noesy100- 244 116 35
! A75 NN-2 (hn87) 7.8ppm, (5/2), 139 could ovlp nn+2
! M79 NN+2 (hn79) 7.8ppm, (5/2), 139 could ovlp nn-2
!Ser 78
!INTRA
assign (segid="sbm1" and resid 78 and name ha) (segid="sbm1" and resid 78 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 78 and name ha) (segid="sbm2" and resid 78 and name hn) 1.8 0 1.1
! {s?, 3.66, 10ov, 0}
assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 78 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 78 and name hn) 1.8 0 1.1
! {s, 3.96, 13ov, 0}
!NOTES 3D NOESY: noesy100- 228 109 32
! M79 NN (hn79) 7.85ppm, (12), 139 could ovlp nn+2
!Met 79
!INTRA
assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 79 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 79 and name hn) 1.8 0 1.1
! {s, 3.93, 11}
assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 79 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 79 and name hn) 1.8 0 1.1
! {b<, s, 2.22, 15}
!I assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 79 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 79 and name hn) 1.8 0 1.7
! {b>, m?, 1.92, 13ov?/~9} 79he* at 1.92 also
!I assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 79 and name hn) 1.8 0 1.1
!I assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 79 and name hn) 1.8 0 1.1
! {g', s, 2.52, 12/~12}
!I assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
! {g'', w?, 2.35, 9/5}
!I assign (segid="sbm1" and resid 79 and name he*) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 79 and name he*) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
! {w?, 1.92ov, 13}
!NOTES 3D NOESY: noesy100- 297 139 27
! V80 NN (hn22) 7.80ppm, (25/2), ~139 could ovlp M79 hn79
!Val 80 - INTRA
assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.1
! {s, 3.39, 11}
assign (segid="sbm1" and resid 80 and name hb) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 80 and name hb) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.1
! {s, 2.05, 9}
!assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.1
! {s, 1.10, 14}
!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.7
! {m?, 0.94, 9ov}
!assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 1.1
!assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 1.1
! {s, 3.37, >12, 1.5}
!NOTES 3D NOESY: noesy100- 298 139 36
! M79 NN-1 (hn79) ppm, (22/2), ~139 ovlps V80 hn22
! T81 NN+2 (hn) ppm, (), could ovlp hn22
!NOTES 4D CN: M79 an-1 could also be R20, F88
!Thr 81
!INTRA
!I assign (segid="sbm1" and resid 81 and name ha) (segid="sbm1" and resid 81 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 81 and name ha) (segid="sbm2" and resid 81 and name hn) 1.8 0 3.2
! {w?, 3.68, 6ov}
assign (segid="sbm1" and resid 81 and name hb) (segid="sbm1" and resid 81 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 81 and name hb) (segid="sbm2" and resid 81 and name hn) 1.8 0 1.7
! {m?, 4.26, 8}
!assign (segid="sbm1" and resid 81 and name hg2*) (segid="sbm1" and resid 81 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 81 and name hg2*) (segid="sbm2" and resid 81 and name hn) 1.8 0 1.7
! {m?, 1.05, 8}
!NOTES 3D NOESY: noesy100- ~270 ~127 38
! V80 NN-1 (hn22) 7.80ppm, (10/3), ~139 could ovlp nn and nn-2
! T82 NN (hn111) 7.87ppm, (10/3), ~139 could ovlp nn-1/-2
! M79 NN-2 (hn79) 7.83ppm, (10/3), ~139 could ovlp nn and nn-1
!NOTES 4D CN
! V80 aN-1 (hn22) and V77 aN-4 (hn29) 3.4ppm, ovlp @ C=67.23; could also be I11 or V53
! S78an-3 could also be S41ha,hb or I47hb
!Thr 82
!INTRA
!I assign (segid="sbm1" and resid 82 and name ha) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 82 and name ha) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
! {vw, 3.28, 2}
!I assign (segid="sbm1" and resid 82 and name hb) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 82 and name hb) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
! {vw, 3.74, 8*}
!assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
! {w?, 0.59, 6}
!NOTES 3D NOESY: noesy100- 293 137 45
! there was some uncertainty about the assignment of ha and hb however a unique
! noe was observed for A83 to 3.79,68.38 consistent with the current
! assignment of the ha and hb for T82
! M79 aN-3 (hn79) 3.96ppm, vw(9), ~282 could ovlp an-4; strgr at 8.6ppm
! S78 aN-4 (hn49) 3.96ppm, vw(9), ~282 could ovlp an-3; strgr at 8.6ppm
!vw pk 100ms NOESY looks like two peaks 7.88/7.86
!Ala 83
!INTRA
assign (segid="sbm1" and resid 83 and name ha) (segid="sbm1" and resid 83 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 83 and name ha) (segid="sbm2" and resid 83 and name hn) 1.8 0 1.7
! {m, 4.48, 9, cn}
assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 83 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 83 and name hn) 1.8 0 1.1
! {s, 1.61, 17}
!NOTES 3D NOESY: noesy100- 347 160 29
! ha dispersive in 3D NOESY; hb 17 ctrs in both expts so 9 ctrs used for ha
!Cys 84
!INTRA
!I assign (segid="sbm1" and resid 84 and name ha) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 84 and name ha) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
! {vw, 4.75, 5*}
!I assign (segid="sbm1" and resid 84 and name hb*) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 84 and name hb*) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
! {b<, vw, 2.98, 7*}
!I assign (segid="sbm1" and resid 84 and name hb*) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 84 and name hb*) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
! {b>, vw, 2.73, 1, 0.6}
!NOTES 3D NOESY: noesy100- 325 151 37
!His 85?
!INTRA
!(nh- 8.35ppm) hn119
! seems to be multiple 8.35, 8.34, 8.33
! nn region differs a little between 100 and 200 ms
!
!noesy100- ~254 ~121 48
!alpha?- 3.68 ppm () ~292 ovlps has[3], could be 3.8 instead
!beta1- 2.16 ppm () 348 ovlps peak from G22(hn3)
!beta2- 1.89 ppm () 358 ovlps peak from G22
!Glu 86?
!INTRA
!(nh- 8.01ppm) hn107 dispersive amide in 100ms close to E91 in 1H and 15N
!noesy100- 281 ~132 20
!alpha- 4.36 ppm () missing in NOESY, present in TOCSY
!beta1- 2.22 ppm vw(8) 346 close to negative peak
!beta2- 1.86 ppm (4) 359
!gamma1- 2.57 ppm vw(9) 340
!gamma2- 2.38 ppm vw(6) 333 close to negative peak
!Phe 87
!INTRA
!(nh- 8.61ppm) hn122
!noesy100- 229 ~109 25
!alpha- 3.96 ppm (4) 282
!beta1- 2.00 ppm (5) 354
!beta2- 1.86 ppm (5) 359 could ovpl b2n-1
!??in tocsy- 1.56 ppm (3)
!
!Phe 88
!INTRA
assign (segid="sbm1" and resid 88 and name ha) (segid="sbm1" and resid 88 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 88 and name ha) (segid="sbm2" and resid 88 and name hn) 1.8 0 1.1
! {s, 3.98, 10}
!I assign (segid="sbm1" and resid 88 and name hb*) (segid="sbm1" and resid 88 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 88 and name hb*) (segid="sbm2" and resid 88 and name hn) 1.8 0 1.7
! {b<, m, 3.30, 8/4}
assign (segid="sbm1" and resid 88 and name hb*) (segid="sbm1" and resid 88 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 88 and name hb*) (segid="sbm2" and resid 88 and name hn) 1.8 0 1.7
! {b>, m, 2.95, 10/~10}
!amb assign (segid="sbm1" and resid 88 and name hd*) (segid="sbm1" and resid 88 and name hn) 1.8 0 1.1
!amb assign (segid="sbm2" and resid 88 and name hd*) (segid="sbm2" and resid 88 and name hn) 1.8 0 1.1
! {s, 7.33, 11, amb}
!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
! {vw, 7.14, 8*, 2.4} probably 88he*
!NOTES 3D NOESY: noesy100- 329 ~153 40
! E89 NN (hn60) 7.57ppm, (~6), ~149 ovlps F88 hn5
!Glu 89
!INTRA
assign (segid="sbm1" and resid 89 and name ha) (segid="sbm1" and resid 89 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 89 and name ha) (segid="sbm2" and resid 89 and name hn) 1.8 0 1.1
! {s, 4.17, 11}
!R assign (segid="sbm1" and resid 89 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 2.3
!R assign (segid="sbm2" and resid 89 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 2.3
! {b<, m?, 1.97, 12/ov?}
assign (segid="sbm1" and resid 89 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 89 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 1.1
! {b>, s, 1.81, 14}
!I assign (segid="sbm1" and resid 89 and name hg*) (segid="sbm1" and resid 89 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 89 and name hg*) (segid="sbm2" and resid 89 and name hn) 1.8 0 1.7
! {m?, 2.16, 12ov}
!NOTES 3D NOESY: noesy100-320 149 31
!His 90
!INTRA
assign (segid="sbm1" and resid 90 and name ha) (segid="sbm1" and resid 90 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 90 and name ha) (segid="sbm2" and resid 90 and name hn) 1.8 0 1.7
! {m, 4.66, 7, cn}
!I assign (segid="sbm1" and resid 90 and name hb*) (segid="sbm1" and resid 90 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 90 and name hb*) (segid="sbm2" and resid 90 and name hn) 1.8 0 4.2
! {b<, vw, 3.14, *}
!I assign (segid="sbm1" and resid 90 and name hb*) (segid="sbm1" and resid 90 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 90 and name hb*) (segid="sbm2" and resid 90 and name hn) 1.8 0 4.2
! {b>, vw, 3.06, *}
!NOTES 3D NOESY: noesy100- 274 129 32
! ha dispersive in 3D, stronger in 4D E91 NN (hn90) ppm, (17/2), ~129 could ovlp H90 hn114
!Glu 91
!INTRA
!I assign (segid="sbm1" and resid 91 and name ha) (segid="sbm1" and resid 91 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 91 and name ha) (segid="sbm2" and resid 91 and name hn) 1.8 0 3.2
! {w, 4.04, 5}
!I assign (segid="sbm1" and resid 91 and name hb*) (segid="sbm1" and resid 91 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 91 and name hb*) (segid="sbm2" and resid 91 and name hn) 1.8 0 3.2
! {b<, w, 2.00, 3}
assign (segid="sbm1" and resid 91 and name hb*) (segid="sbm1" and resid 91 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 91 and name hb*) (segid="sbm2" and resid 91 and name hn) 1.8 0 1.7
! {b>, m, 1.86, 8}
!I assign (segid="sbm1" and resid 91 and name hg*) (segid="sbm1" and resid 91 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 91 and name hg*) (segid="sbm2" and resid 91 and name hn) 1.8 0 3.2
! {w, 2.16, 4}
!NOTES 3D NOESY
! noesy100- 273 129 20
! H90 NN-1 (hn114) 8.0ppm, (), could ovlp E91 hn90
!NOTES 4D CN
! H90ha 13 ctrs in 4D close to H2O in 3D go with 6 ctrs
!Note 1: number in parentheses are number of contours seen at lvl=0.02 of NOESY-HMQC
! for weak peaks and at lvl=0.1 for others
! Nilges et al. Biopolymers 29, 813-822, (1990).
!note 2: Naming- upfield = > , downfield = <
! previous naming was downfield "1" and upfield "2"
! Two beta protons are named downfield beta proton, hb1,
! and upfield beta proton, hb2; if degenerate, then hb*.
! For CH3 protons the protons hb11,hb12,hb13 and hb21,hb22,hb23.
! If degenerate, use hb1* for the downfield and hb2* for the upfield.
! Gamma, delta, epsilon, and eta, protons were treated in a similar manner.
!note 3a: Pseudo-corrections - NOT USED as of noe10.tbl, swith to sum averaging - ACD 971126
! (a) CH3 groups add 1.0 A to the upper limit
! (b) CH2 group with degenerate protons add 1.0 A to the upper limit
! (c) degenerate CH3 groups for V, L add 1.7 A to the upper limit
! (d) aromatics add 2.3 A to the upper limit
!Conditions for 3D 100 ms NOESY-HSQC
!contour level = 0.1
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contour) = 1.8 0 0.9 (0 to 2.7 angstroms)
!strong noe (>10 contour) = 1.8 0 1.1 (0 to 2.9 angstroms for hn)
!medium noe (7-10 contours) = 1.8 0 1.5 (0 to 3.3 angstroms)
!medium noe (7-10 contours) = 1.8 0 1.7 (0 to 3.5 angstroms for hns)
!weak noe (3-6 countours) = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours) = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!residue (nh- ppm) arbitrary assignment
! (destination residue) (origin residue)
!assign (segid="sbm1" and resid and name hn) (segid="sbm1" and resid and name hn)
! {s-m-w, dest'n ppm, # contours,correction}
!order:
! intraresidue
! sequentials
! medium range
! long range ordered by dest'n ppm value
! notes about questions
!Definitions of codes for commenting out NOEs
! !I!: all intraresidue NOEs commented out
! !viol!: comment out b/c violation in xplor run(s)
! !R!: redundant; weaker of two removed, if equal # levels first appearing removed
! !amb!: ambiguous and may not necessarily be resolved from any NOESY spectra
!*******************************************************************************************
!**** DATA FROM 3D 13C-EDITED AND 4D 13C,13C-EDITED NOESY SPECTRA **************************
!*******************************************************************************************
!All parameters not mentioned here are same for the 13C-edited NOESY
!
!Conditions for 3D 13C-edited NOESY-HSQC
!contour level = 0.2
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contours) = 1.8 0 0.9 (0 to 2.7 angstroms)
!medium noe (7-10 contours) = 1.8 0 1.5 (0 to 3.3 angstroms)
!weak noe (3-6 countours) = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours) = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!*******************************************************************************************
!Ser 1a
!(nh-10.23; n= 121.93 ppm) hn104 no sidechain peaks in 3D TOCSY
!SEQ
!M assign (segid="sbm1" and resid 0 and name ha) (segid="sbm1" and resid 1 and name hn) 1.8 0 3.2
!M assign (segid="sbm2" and resid 0 and name ha) (segid="sbm2" and resid 1 and name hn) 1.8 0 3.2
! {w, 3.82, 5, 0}
assign (segid="sbm1" and resid 2 and name hn) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 2 and name hn) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
! {vw, 8.93, 4*, 0}
!AMB
!amb assign (segid="sbm1" and resid and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ?
! {, 0.61, 2*, }
!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ?
! {, 1.70, ?*, }
!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ?
! {, 2.60, 4*, }
!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ?
! {, 8.39, 3*, }
!NOTES 3D NOESY: noesy100-92 51 28
! NOE, hn[], D2(pt), ovlp
! NN,98, could ovlp nn+2
! N+2 (hn70/hn71), 98, could ovlp nn
! N+3 (hn55), 129
! N+4 (hn26), 112
!Ser 1b (nh-9.95ppm; n= 120.73) hn108
!NOTES 3D NOESY: noesy100-115 61 30
! no sidechain peaks in 3D TOCSY
! sc NOEs at 4.33, 2.27, 1.84, 1.73
! NN, 98, could ovlp nn+2
! N+2 (hn70/hn71) 98
! N+3 (hn55) 128
! N+4 (hn26) 112
!NOTES 4D CN: signals stronger in 4D than 3D as exected in range of H2O
!Glu 2
!SEQ
assign (segid="sbm1" and resid 1 and name ha) (segid="sbm1" and resid 2 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 1 and name ha) (segid="sbm2" and resid 2 and name hn) 1.8 0 1.1
! {s, 4.66, 11?, 0, cn, amb}
!R assign (segid="sbm1" and resid 3 and name hn) (segid="sbm1" and resid 2 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 3 and name hn) (segid="sbm2" and resid 2 and name hn) 1.8 0 1.1
! {s?, 8.94, ovlps 2hn, 0}
!remove 1ha-2hn b/c dispersive and very weak in 3d
!NOTES 3D NOESY
! (nh- 8.93ppm; n= 120.7) hn62
! noesy100- 202 98 30
! NN (hn70), 8.94, could ovlp hn62
! NN+2 (hn55) 129
! NN+3 (hn24/hn26?), 113
!NOTES 4D CN: Y= S1 or F43
!Leu 3a
!SEQ
assign (segid="sbm1" and resid 2 and name hn) (segid="sbm1" and resid 3 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 2 and name hn) (segid="sbm2" and resid 3 and name hn) 1.8 0 1.1
! {s?, 8.94, ovlps 3hn, 0}
assign (segid="sbm1" and resid 2 and name ha) (segid="sbm1" and resid 3 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 2 and name ha) (segid="sbm2" and resid 3 and name hn) 1.8 0 2.4
! {mw, 4.04, 8, 0, cn, amb}
assign (segid="sbm1" and resid 2 and name hb*) (segid="sbm1" and resid 3 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 2 and name hb*) (segid="sbm2" and resid 3 and name hn) 1.8 0 1.7
! {m, 2.08, 7, 1}
!amb assign (segid="sbm1" and resid 2 and name hg*) (segid="sbm1" and resid 3 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 2 and name hg*) (segid="sbm2" and resid 3 and name hn) 1.8 0 3.2
! {w?, 2.47, 13/*, 1}, s in 4D but vw in 3D?
!R assign (segid="sbm1" and resid 4 and name hn) (segid="sbm1" and resid 3 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 4 and name hn) (segid="sbm2" and resid 3 and name hn) 1.8 0 1.1
! {s, 8.11, 14?, 0}, 3a/c see 4ahn at 8.11, 3bhn sees 4bhn at 7.73
!M assign (segid="sbm1" and resid 4 and name hb*) (segid="sbm1" and resid 3 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 4 and name hb*) (segid="sbm2" and resid 3 and name hn) 1.8 0 4.2
! {vw, 2.27, 6*, 1.0, amb}, or inter to 34hg2, 13hb ??
!NOTES 3D NOESY: noesy100- 201 98 29
! ovlps hn62(E2) in 1H and one 15N plane away
! NN (hn55) 129, ovlps hn62(E2)
! (nh- 8.94; n= 121.37) hn70
!Leu 3b (nh- 9.01ppm) hn73
!NOTES 3D NOESY: noesy100- 194 95 28
! NN (hn35) 7.76ppm, vw(9), 142
!NOTES 4D CN: could not find
!Leu 3c (nh- 8.92; n= 121.62) hn71
! overlaps L3a in 1H and 15N in 3D
!Glu 4a
!SEQ
assign (segid="sbm1" and resid 3 and name hn) (segid="sbm1" and resid 4 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 3 and name hn) (segid="sbm2" and resid 4 and name hn) 1.8 0 1.1
! {s?, 8.96, 7ov, 0}, 4ahn sees above, 4bhn see 9.04 but is vw, relatively stg for strip
assign (segid="sbm1" and resid 3 and name ha) (segid="sbm1" and resid 4 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm2" and resid 4 and name hn) 1.8 0 2.4
! {mw, 4.04, 5?, 0}
!amb/R assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm1" and resid 4 and name hn) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm2" and resid 4 and name hn) 1.8 0 3.2
! {w, 1.89, 6ov, 1.0}, not seen by E4bhn
assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm1" and resid 4 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm2" and resid 4 and name hn) 1.8 0 1.1
! {s?, 1.75, 10 ov?, 1.0} 39hb* may contribute as inter
!amb assign (segid="sbm1" and resid 3 and name hg) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hg) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
! {vw, 1.54?, 1, 0, amb}
!SD? assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
! {vw, 0.99d', 2, 2.9, amb}
assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
! {w, 0.75, 3, 2.9, amb}
assign (segid="sbm1" and resid 5 and name hn) (segid="sbm1" and resid 4 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 5 and name hn) (segid="sbm2" and resid 4 and name hn) 1.8 0 1.1
! {s?, 8.53-8, 7, 0}, this is 5a/chn; vw pk to 5bhn at 7.88 also seen; vice versa for E4bhn
!amb/DL assign (segid="sbm1" and resid 5 and name hd*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!amb/DL assign (segid="sbm2" and resid 5 and name hd*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
! {w, 1.73, 10 ov, 1} could be 39hb*??
!NOTES 3D NOESY: noesy100-273 129 31
! NN-1 (hn70/71) 98, could ovlp nn-2
! NN-2 (hn62), could ovlp nn-1
!Glu 4b (nh- 7.73ppm; n= 118.47) hn35
!NOTES 3D NOESY: noesy100- 305 142 33
! K5 NN (hn30) 7.89ppm, (~3), ~137 ovlps E4b hn35
!NOTES 4D CN: could not find ha=3.33
!Lys 5a
!SEQ
!R assign (segid="sbm1" and resid 4 and name hn) (segid="sbm1" and resid 5 and name hn) 1.8 0 1.5
!R assign (segid="sbm2" and resid 4 and name hn) (segid="sbm2" and resid 5 and name hn) 1.8 0 1.5
! {m, 8.09, 7?, 0}, 4bhn vw at 7.79 seen by 5ahn, vw 7.74 by 5chn, w at 7.76 by 5bhn
assign (segid="sbm1" and resid 4 and name ha) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 4 and name ha) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
! {w, 3.28, 7*, 0}, 4.28 is 4ahn, 5bhn sees 4bhn at 4.33
assign (segid="sbm1" and resid 4 and name hb*) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 4 and name hb*) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
! {w, 2.24, 4, 1.0, amb} vw or not there for 5bhn
!M assign (segid="sbm1" and resid 6 and name hn) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
!M assign (segid="sbm2" and resid 6 and name hn) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
! {w, 8.20, 4, 0}, this peak only shows for 5b-hn
!NOTES 3D NOESY: noesy100- 233 112 35
! (nh- 8.57ppm; n= 117.59) hn24; multiple with hn26 and hn30
! A6a NN (hn83) 131, could ovlp nn-1
! NN-2 (hn70/71) 97, could ovlp NN-3, not ovlpd in hn70/71 strip
! NN-3 (hn62) 97, could ovlp NN-2
!Lys5c (nh- 8.51ppm; n= 117.59) hn26
!3D NOESY: noesy100- 238 114 35
! NN-1 (hn55), could ovlp nn
! NN (hn83) 131, could ovlp nn-1
! NN-2 (hn70/71) 98, could ovlp NN-3
! NN-3 (hn62) 98, could ovlp NN-2
!4D CN: 1.65 may be hd and hg
!Lys 5b (nh- 7.88ppm; n= 118.15) hn30
!NOTES 3D NOESY: noesy100- 292 137 34
!Ala 6a
!SEQ
assign (segid="sbm1" and resid 5 and name hn) (segid="sbm1" and resid 6 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 5 and name hn) (segid="sbm2" and resid 6 and name hn) 1.8 0 1.1
! {s?, 8.55, 10, 0}, above is 5a/c-hn, 6b-hn sees 5b-hn at 7.90 (so does 6a-hn vw)
assign (segid="sbm1" and resid 5 and name ha) (segid="sbm1" and resid 6 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 5 and name ha) (segid="sbm2" and resid 6 and name hn) 1.8 0 2.4
! {mw, 3.90-3, 6, 0}, above is 5a/c-ha, 6b-hn sees 5b-hn at 4.01
assign (segid="sbm1" and resid 5 and name hb*) (segid="sbm1" and resid 6 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 5 and name hb*) (segid="sbm2" and resid 6 and name hn) 1.8 0 1.1
! {s, 1.89, 13?, 1}, above is 5a/c-hb*, 6b-hn sees 5b-hb* at 1.94 9 lvls
!amb assign (segid="sbm1" and resid 5 and name hg*) (segid="sbm1" and resid 6 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 5 and name hg*) (segid="sbm2" and resid 6 and name hn) 1.8 0 4.2
! {vw, 1.43, 8*, 1.0, amb}, above is 5a-hg*, 6b-hn sees 5b/c-hg* at 1.48
!R assign (segid="sbm1" and resid 7 and name hn) (segid="sbm1" and resid 6 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 7 and name hn) (segid="sbm2" and resid 6 and name hn) 1.8 0 1.1
! {s, 8.33, 10, 0}
!M assign (segid="sbm1" and resid 7 and name hg*) (segid="sbm1" and resid 6 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 7 and name hg*) (segid="sbm2" and resid 6 and name hn) 1.8 0 4.2
! {vw, 2.84, 2, 1.0, amb}, notsen by 6b-hn
!NOTES 3D NOESY: noesy100- 279 131 26
! aN-2 (hn55) 3.3ppm,~304, ovlpd w/another peak
!Ala 6b (nh- 8.18ppm) hn82
!NOTES 3D NOESY: noesy100- 267 126 26
! M7 NN (hn8) 8.33ppm, (2), 121 could ovlp V8 nn+2
! K5 aN-1 (hn30) 4.01ppm, (2), 280 could ovlp an-3,an-4
! V8 NN+2 (hn42) 8.34ppm, (), could ovlp M7 nn
! L3b aN-3 (hn70/71) 4.01ppm, (2), 280 could ovlp an-1/-4
! E2 aN-4 (hn62) 4.01ppm, (2), 280 could ovlp an-1/-3
!NOTES 4D CN: could not find
!Met 7
!SEQ
assign (segid="sbm1" and resid 6 and name hn) (segid="sbm1" and resid 7 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 6 and name hn) (segid="sbm2" and resid 7 and name hn) 1.8 0 1.1
! {s, 8.06, 10, 0}
assign (segid="sbm1" and resid 6 and name ha) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 6 and name ha) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
! {w, 4.28, 2?, 0, amb}
!R assign (segid="sbm1" and resid 8 and name hn) (segid="sbm1" and resid 7 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 8 and name hn) (segid="sbm2" and resid 7 and name hn) 1.8 0 1.1
! {s?, 8.5, 9?, 0}
!assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm1" and resid 7 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm2" and resid 7 and name hn) 1.8 0 4.2
! {vw?, 1.21, 4, 1.5, ncn} viol as wk asbd8
!amb assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
! {vw, 0.99, 7, 2.9, ncn}
!NOTES 3D NOESY
! noesy100- 254 121 39
! (nh- 8.33ppm; n= 115.25) hn8 close to hn9[N38], L44d&e
! V8 NN (hn43) 114, could ovlp K5 nn-2, as well as L44,N38
! K5 bN-1 (hn83) 365, ovlps L44hb and hg
! K5 NN-2 (hn24), could ovlp nn, as well as L44,N38
! A9 NN+2 9 (hn81) 140, could ovlp hn[9]N38 nn-1[13]
! L3 aN-4 (hn70) (9/3), 279, could ovlp other peaks hn9[N38]an-4, ha12[L44a], ha10[L44]
!NOTES 4D CN
! same coordinates as N38
! ha dispersive in 3D 5 ctrs in 4D go with 3
!Val 8a
!SEQ
assign (segid="sbm1" and resid 7 and name hn) (segid="sbm1" and resid 8 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 7 and name hn) (segid="sbm2" and resid 8 and name hn) 1.8 0 1.1
! {s?, 8.3, 7, 0} strong b/c signal split by 2 resonances
assign (segid="sbm1" and resid 7 and name hb*) (segid="sbm1" and resid 8 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 7 and name hb*) (segid="sbm2" and resid 8 and name hn) 1.8 0 3.2
! {w, 2.54, 2, 1.0}
!R assign (segid="sbm1" and resid 9 and name hn) (segid="sbm1" and resid 8 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 9 and name hn) (segid="sbm2" and resid 8 and name hn) 1.8 0 1.1
! {s?, 7.74, 6, 0} strong b/c signal split by 2 resonances
!NOTES 3D NOESY: noesy100- 239 113 33
! (nh- 8.50ppm; n= 199.20) hn43
! NN-1 (hn8) 8.33, 121, could ovlp NN+2
! NN+2 (hn52) 8.29, could ovlp nn-1
! aN-3 (hn24) 3.90ppm, ovlps hn40[E67] an-1/an-3, but it's real
!NOTES 4D CN: V8 is in same cube as E67
!
!Val 8b (nh- 8.34ppm; n= 119.20) hn42, wkr than hn43
!NOTES 3D NOESY: noesy100- 253 120 32
! NN-1 (hn) 8.33ppm, (),could ovlp hn42
! NN+2 (hn65) 8.4ppm, (), could ovlp hn42
!Ala 9
!SEQ
assign (segid="sbm1" and resid 8 and name hn) (segid="sbm1" and resid 9 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 8 and name hn) (segid="sbm2" and resid 9 and name hn) 1.8 0 1.1
! {s?, 8.53, 8, 0}
assign (segid="sbm1" and resid 8 and name ha) (segid="sbm1" and resid 9 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 8 and name ha) (segid="sbm2" and resid 9 and name hn) 1.8 0 3.2
! {w, 3.52, 4, 0}
assign (segid="sbm1" and resid 8 and name hb) (segid="sbm1" and resid 9 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 8 and name hb) (segid="sbm2" and resid 9 and name hn) 1.8 0 1.1
! {s, 2.24, 10, 0}
assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
! {w, 1.21, 5, 2.9}
assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm1" and resid 9 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm2" and resid 9 and name hn) 1.8 0 3.2
! {m/w, 0.96, 7, 2.9}
!R assign (segid="sbm1" and resid 10 and name hn) (segid="sbm1" and resid 9 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 10 and name hn) (segid="sbm2" and resid 9 and name hn) 1.8 0 1.1
! {s, 8.31, 11, 0}
!SD? assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
! {vw, 4.12, 5*, 0, amb}
!amb assign (segid="sbm1" and resid 10 and name hb*) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 10 and name hb*) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
! {vw, 2.49, 2, 0, amb}
!NOTES 3D NOESY:
! noesy100- 307 143 27
! (nh- 7.71ppm; n= 122.98) hn81
! V8a or b NN-1 (hn43) 114, could ovlp nn+2
! L10 or b NN (hn52) 8.31ppm,, 122, could ovlp nn-2
! M7 NN-2 (hn8) 8.33ppm, could ovlp nn
! I11 NN+2 (hn65) 8.4ppm, could ovlp nn-1
!Leu 10a
!SEQ
assign (segid="sbm1" and resid 9 and name hn) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 9 and name hn) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.1
! {s?, 7.74, 9, 0}
assign (segid="sbm1" and resid 9 and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 9 and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
! {w, 4.28, 9*, 0, amb}
assign (segid="sbm1" and resid 9 and name hb*) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 9 and name hb*) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.1
! {s, 1.65, 13, 1.5} some contribution may be from A6hb* as intermolecular
assign (segid="sbm1" and resid 11 and name hn) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 11 and name hn) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.1
! {s, 8.47, 10, 0, amb}
!SD? assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
! {vw, 3.39, 3*, 0, amb}
!amb assign (segid="sbm1" and resid 11 and name hg2/d*) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 11 and name hg2/d*) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
! {vw, 0.10-2, 4*, 1.5}
!NOTES 3D NOESY: noesy100- 257 122 32
! Leu 10a (nh- 8.29ppm; n= 119.76) hn52; strgr of the pair in the HSQC
! Leu 10b (nh- 8.26ppm; n= 119.60) hn48
!Ile 11a
!SEQ
!R assign (segid="sbm1" and resid 10 and name hn) (segid="sbm1" and resid 11 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 10 and name hn) (segid="sbm2" and resid 11 and name hn) 1.8 0 3.2
! {w, 8.2, 3, ?}
assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 11 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 11 and name hn) 1.8 0 2.4
! {mw, 4.12, 6?, 0, amb}
!amb assign (segid="sbm1" and resid 10 and name hb*) (segid="sbm1" and resid 11 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 10 and name hb*) (segid="sbm2" and resid 11 and name hn) 1.8 0 3.2
! {w, 2.46, 3, 1} off in CS
!R assign (segid="sbm1" and resid 12 and name hn) (segid="sbm1" and resid 11 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 12 and name hn) (segid="sbm2" and resid 11 and name hn) 1.8 0 3.2
! {w, 8.1, 3, ?}
!NOTES 3D NOESY: noesy100- 246 117 29
! Ile 11a (nh- 8.44ppm; n= 121.21) hn65 close to hn67 (V13), but wkr than hn67
! Ile 11b (nh- 8.39ppm; n= 121.21) hn65a, wkr than hn65
! NN (hn) 8.1ppm, (), could be ovlpd
! NN-1 (hn) 8.2ppm, (), could be ovlpd
!NOTES 4D CN: too weak
!Asp 12
!SEQ
assign (segid="sbm1" and resid 11 and name hn) (segid="sbm1" and resid 12 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 11 and name hn) (segid="sbm2" and resid 12 and name hn) 1.8 0 1.1
! {s?, 8.42, 9?, 0, amb}
assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 3.2
! {w, 3.39, 5*, 0, amb}
assign (segid="sbm1" and resid 11 and name hb) (segid="sbm1" and resid 12 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 11 and name hb) (segid="sbm2" and resid 12 and name hn) 1.8 0 1.1
! {s, 1.67, 10, 0}
!assign (segid="sbm1" and resid 11 and name hg2*) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 11 and name hg2*) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
! {vw, 0.15, 8*, 1.5, amb}
!R assign (segid="sbm1" and resid 13 and name hn) (segid="sbm1" and resid 12 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 13 and name hn) (segid="sbm2" and resid 12 and name hn) 1.8 0 1.1
! {s?, 8.42, 9?, 0}
!SD? assign (segid="sbm1" and resid 13 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 13 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
! {vw, 3.39, 5*, 0, amb 16ha}
!assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
! {vw, 1.21, 2, 2.9}
!NOTES 3D NOESY: noesy100- 269 127 30
! Illhb could also be K26hb*
! (nh- 8.15ppm; n= 120.73) hn64; in NOESY seems to have vw mult peak
!Val 13
!SEQ
assign (segid="sbm1" and resid 12 and name hn) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 12 and name hn) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.1
! {s?, 8.17, 8, 0}
assign (segid="sbm1" and resid 12 and name ha) (segid="sbm1" and resid 13 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 12 and name ha) (segid="sbm2" and resid 13 and name hn) 1.8 0 3.2
! {w, 4.28, 6*, 0, amb}
assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.7
! {m, 2.90, 8, 1.0}
!RS assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.7
! {m, 2.81, 8, 1.0}
!assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 2.4
!assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 2.4
! {mw, 2.81-90, 6, 2.5} {DJW removed}
assign (segid="sbm1" and resid 14 and name hn) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 14 and name hn) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.1
! {s?, 8.4, ?, 0}
!SD? assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 13 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 13 and name hn) 1.8 0 4.2
! {vw, 3.52, 1, 0, amb}
!assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 3.2
!assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 3.2
! {w, 3.52, 3, 1.5} {DJW removed}
!NOTES 3D NOESY
! (nh- 8.41ppm) hn67
! noesy100- 248 118 29
! F14 NN (hn50) 8.4ppm, could ovlp w/hn[67]- assumed f14hn-acd
! I11 NN-2 (hn65) 8.4ppm, could ovlp w/hn[67]
!NOTES HNH (clvl=0.1): 119.68 (7) F14 and 120.73 D12
!Phe 14a
!Phe 14b
!SEQ
!R assign (segid="sbm1" and resid 13 and name hn) (segid="sbm1" and resid 14 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 13 and name hn) (segid="sbm2" and resid 14 and name hn) 1.8 0 1.1
! {s, 8.4, ? ovlps 14hn, 0}
assign (segid="sbm1" and resid 13 and name ha) (segid="sbm1" and resid 14 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 13 and name ha) (segid="sbm2" and resid 14 and name hn) 1.8 0 2.4
! {mw, 3.86, 5, 0, ncn}
assign (segid="sbm1" and resid 13 and name hb) (segid="sbm1" and resid 14 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 13 and name hb) (segid="sbm2" and resid 14 and name hn) 1.8 0 1.1
! {s, 2.30, 10, 0}
assign (segid="sbm1" and resid 13 and name hg1*) (segid="sbm1" and resid 14 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 13 and name hg1*) (segid="sbm2" and resid 14 and name hn) 1.8 0 1.7
! {m, 1.21, 9, 1.5, ncn}
assign (segid="sbm1" and resid 15 and name hn) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 15 and name hn) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
! {w, 8.72, 4, 0}
!NOTES 3D NOESY: noesy100- ~244 117 31
! V13 NN-1 ovlps diag
! D12 NN-2 (hn64) 8.17ppm very weak but seems to be there
!NOTES 4D CN
! an-4 or G66 4.15 in 3D and 4.17 in 4D, 13C goes w/G66 not an-4 sofrom another cube ?
! Phe 14a (nh- 8.47ppm; n= 119.76) hn50 strgr of the pair
! Phe 14b (nh- 8.43ppm; n= 119.84) hn51
!His 15
!SEQ
!R assign (segid="sbm1" and resid 14 and name hn) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 14 and name hn) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
! {vw, 8.44, 7*, 0}
assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
! {vw, 3.49, 5*, 0}
assign (segid="sbm1" and resid 14 and name hb*) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 14 and name hb*) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
! {vw, 2.68, 7*, 1.0}
!assign (segid="sbm1" and resid 14 and name hd*) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 14 and name hd*) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
! {vw, 6.24, 7*, 2.4} DJW removed}
!amb assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
! {vw, 7.11, 3*, 2.4}, could be F73he*, 16he21, 73hz, 70hz
!R assign (segid="sbm1" and resid 16 and name hn) (segid="sbm1" and resid 15 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 16 and name hn) (segid="sbm2" and resid 15 and name hn) 1.8 0 1.7
! {m?, 8.33, 3, 0} med-stg relative to diagonal
!NOTES 3D NOESY: noesy100- 219 106 35
! bN-1 (hn50) 3.14ppm, (4/2), ovlps beta2
! NN-2 (hn67) 8.4ppm, could ovlp NN-1
! (nh- 8.74ppm; n= 117.42) hn109 - VERY WEAK SIGNAL FOR 3D AND 4D
!Gln 16
!SEQ
assign (segid="sbm1" and resid 15 and name hn) (segid="sbm1" and resid 16 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 15 and name hn) (segid="sbm2" and resid 16 and name hn) 1.8 0 1.7
! {m?, 8.74, 5, 0}
assign (segid="sbm1" and resid 15 and name ha) (segid="sbm1" and resid 16 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 15 and name ha) (segid="sbm2" and resid 16 and name hn) 1.8 0 3.2
! {w, 5.15, 3, 0}
assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 16 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 16 and name hn) 1.8 0 4.2
! {vw, 3.22, 9*, 1.0}
!RS assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 16 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 16 and name hn) 1.8 0 4.2
! {vw, 3.09, 9*, 1.0}
!R assign (segid="sbm1" and resid 17 and name hn) (segid="sbm1" and resid 16 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 17 and name hn) (segid="sbm2" and resid 16 and name hn) 1.8 0 1.1
! {s, 7.38, 10, 0}
!assign (segid="sbm1" and resid 17 and name hb*) (segid="sbm1" and resid 16 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 17 and name hb*) (segid="sbm2" and resid 16 and name hn) 1.8 0 3.2
! {w, 2.65, 4, 1.0, amb} {DJW removed}
!NOTES 3D NOESY: noesy100- 255 120 27
! F14 NN-2 (hn50) 8.4ppm, (),could ovlp diag
! (nh- 8.32ppm; n= 122.25) hn75; close in 15n/1H to hn74(E72)
!Tyr 17
!SEQ
assign (segid="sbm1" and resid 16 and name hn) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 16 and name hn) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.1
! {s, 8.33, 11, 0}
assign (segid="sbm1" and resid 16 and name ha) (segid="sbm1" and resid 17 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 16 and name ha) (segid="sbm2" and resid 17 and name hn) 1.8 0 2.4
! {mw?, 3.82, 7&1 ovlp w/13ha?, 0, ncn}
assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.7
! {m, 2.38, 10&1, 1.0}
!RS assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.7
! {m?, 2.19, 10ovlp/4, 1.0}
assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 17 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 17 and name hd*) 1.8 0 3.2
! {w, 2.20, 4, 3.4}
assign (segid="sbm1" and resid 16 and name hg*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 16 and name hg*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
! {w, 2.19, 10ovlp/5, 1.0}
!R assign (segid="sbm1" and resid 18 and name hn) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 18 and name hn) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.7
! {m, 9.67, 8, 0}
assign (segid="sbm1" and resid 18 and name ha) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 18 and name ha) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
! {vw, 4.01, 7*, 0, amb}
!assign (segid="sbm1" and resid 18 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 18 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
! {vw, 3.49, 2ov?, 1.0, amb} {DJW removed}
!NOTES 3D NOESY (nh- 7.37ppm; n= 115.73) hn14
! noesy100- 336 156 38
! aN-2 (hn109) 5.15ppm, other signals are present in 4D CN at 5.1 that aren't H15
!NOTES 4D CN
! aN-1 (hn75) 3.82ppm is only 1 contour
! not all Y17 peaks optimize at one 15N value
! Q16hg2 could alos be M79hb1
!Ser 18
!SEQ
assign (segid="sbm1" and resid 17 and name hn) (segid="sbm1" and resid 18 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 17 and name hn) (segid="sbm2" and resid 18 and name hn) 1.8 0 1.1
! {s, 7.38, 1, 0} strong relative to other peaks
assign (segid="sbm1" and resid 17 and name ha) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 17 and name ha) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
! {w, 4.15, 2*, 0}
assign (segid="sbm1" and resid 17 and name hb*) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 17 and name hb*) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
! {w, 2.65, 8*, 1}
!R assign (segid="sbm1" and resid 19 and name hn) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 19 and name hn) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
! {w, 8.06, 3*, 0}
!NOTES 3D NOESY: noesy100- 140 72 29
! (nh- 9.64ppm; n= 121.37) hn112 vwk peak, may be multiple
! seems to have mult peaks in NOESY 9.66, 9.63, 9.60
! aN-4 (hn50) 3.49ppm, could ovlp beta
!NOTES 4D CN - too weak
!Gly 19
!SEQ
!assign (segid="sbm1" and resid 18 and name hn) (segid="sbm1" and resid 19 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 18 and name hn) (segid="sbm2" and resid 19 and name hn) 1.8 0 3.2
! {w, 9.67, 1}{DJW removed for now}
!amb assign (segid="sbm1" and resid 18 and name ha) (segid="sbm1" and resid 19 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 18 and name ha) (segid="sbm2" and resid 19 and name hn) 1.8 0 ?
! {?, 3.9, ? ovlp 19ha1}
!assign (segid="sbm1" and resid 18 and name hb*) (segid="sbm1" and resid 19 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 18 and name hb*) (segid="sbm2" and resid 19 and name hn) 1.8 0 3.2
! {w, 3.47, 4*}{DJW removed for now}
!R assign (segid="sbm1" and resid 20 and name hn) (segid="sbm1" and resid 19 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 20 and name hn) (segid="sbm2" and resid 19 and name hn) 1.8 0 3.2
! {w, 7.17, 3, 0}
!assign (segid="sbm1" and resid 20 and name hb*) (segid="sbm1" and resid 19 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 20 and name hb*) (segid="sbm2" and resid 19 and name hn) 1.8 0 4.2
! {vw, 1.84, 5*, 1.0, amb}
!NOTES 3D NOESY: noesy100- 280 132 51
! S18 aN-1 (hn112) 3.9ppm, could ovlp alpha1
! (nh- 8.02ppm; n= 107.28) hn1, may be multiple
!Arg 20
!SEQ
assign (segid="sbm1" and resid 19 and name hn) (segid="sbm1" and resid 20 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 19 and name hn) (segid="sbm2" and resid 20 and name hn) 1.8 0 4.2
! {w, 8.04, 3}
!amb/R assign (segid="sbm1" and resid 19 and name ha*) (segid="sbm1" and resid 20 and name hn) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 19 and name ha*) (segid="sbm2" and resid 20 and name hn) 1.8 0 3.2
! {w?, 3.96, 10ovlp? 20ha?, amb}
!assign (segid="sbm1" and resid 19 and name ha*) (segid="sbm1" and resid 20 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 19 and name ha*) (segid="sbm2" and resid 20 and name hn) 1.8 0 3.2
! {w, 3.71, 3, amb}{DJW removed for now}
!R assign (segid="sbm1" and resid 21 and name hn) (segid="sbm1" and resid 20 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 21 and name hn) (segid="sbm2" and resid 20 and name hn) 1.8 0 3.2
! {w, 7.79, 6}
!NOTES 3D NOESY: noesy100- 353 163 33
! (nh- 7.17ppm; n= 118.63) hn38
!Glu 21
!SEQ
assign (segid="sbm1" and resid 20 and name hn) (segid="sbm1" and resid 21 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 20 and name hn) (segid="sbm2" and resid 21 and name hn) 1.8 0 1.1
! {s?, 7.19, 9} 37hd21 7.18-37hn contributing ?
assign (segid="sbm1" and resid 20 and name ha) (segid="sbm1" and resid 21 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 20 and name ha) (segid="sbm2" and resid 21 and name hn) 1.8 0 3.2
! {m, 3.96, 8/6, cn 4.04/58.9}, L3,L10,E34,E51,E58,E72,F88 also listed for 4D CS
assign (segid="sbm1" and resid 20 and name hb*) (segid="sbm1" and resid 21 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 20 and name hb*) (segid="sbm2" and resid 21 and name hn) 1.8 0 3.2
! {w, 1.86, 12ov&6, ncn}
!amb assign (segid="sbm1" and resid 22 and name hn) (segid="sbm1" and resid 21 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 22 and name hn) (segid="sbm2" and resid 21 and name hn) 1.8 0 ?
! {?, 8.33, 11, amb} could be 38hn 8.32 to 37hn
!NOTES 3D NOESY: noesy100- ~302 142/143 38
! G22 NN (hn3) 8.3ppm, could ovlp N37 nn
! (nh- 7.77ppm; n= 115.81) (hn15) - close N37 (hn13) in 1H and 15N
!Gly 22
!SEQ
assign (segid="sbm1" and resid 21 and name hn) (segid="sbm1" and resid 22 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 21 and name hn) (segid="sbm2" and resid 22 and name hn) 1.8 0 4.2
! {vw, 7.79, 9*}
assign (segid="sbm1" and resid 21 and name hb*) (segid="sbm1" and resid 22 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 21 and name hb*) (segid="sbm2" and resid 22 and name hn) 1.8 0 3.2
! {s, 1.91, 10/9}, {m, 2.08, 8/7}{DJW moved down to weak for test}
assign (segid="sbm1" and resid 21 and name hg*) (segid="sbm1" and resid 22 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 21 and name hg*) (segid="sbm2" and resid 22 and name hn) 1.8 0 3.2
! {m, 2.19, 9/~9, cn}{moveed to wak for test} DJW}
!R assign (segid="sbm1" and resid 23 and name hn) (segid="sbm1" and resid 22 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 23 and name hn) (segid="sbm2" and resid 22 and name hn) 1.8 0 4.2
! {vw, 8.63, 8*, 0}
!amb/art assign (segid="sbm1" and resid 23 and name ha) (segid="sbm1" and resid 22 and name hn) 1.8 0 1.1
!amb/art assign (segid="sbm2" and resid 23 and name ha) (segid="sbm2" and resid 22 and name hn) 1.8 0 1.1
! {s, 4.48, 3*/>15, 0, cn}, no clear peak in 3d, only 4d
!NOTES 3D NOESY: noesy100- 252 120 48
!NOTES 4D CN
! (nh- 8.35ppm; n= 109.13) hn3
! E21hb1 could also be K55hb1,E91hb1,K5hb*,M57hb2
! E21hb2 could also be K55hb2,E91hb2,V52hb,V53hb,V80hb
! E21hg* could also be E46hg*,E49hg2
!Asp 23
!SEQ
assign (segid="sbm1" and resid 22 and name hn) (segid="sbm1" and resid 23 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 22 and name hn) (segid="sbm2" and resid 23 and name hn) 1.8 0 4.2
! {vw, 8.39, 4*}
assign (segid="sbm1" and resid 22 and name ha*) (segid="sbm1" and resid 23 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 22 and name ha*) (segid="sbm2" and resid 23 and name hn) 1.8 0 1.7
! {s?, 3.88, 11&4}
!RS assign (segid="sbm1" and resid 22 and name ha*) (segid="sbm1" and resid 23 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 22 and name ha*) (segid="sbm2" and resid 23 and name hn) 1.8 0 1.7
! {m, 3.68, 9/0?, amb}, G22ha2 makes sense in 3d; 4D sees wk G19ha2 but looks too far
!amb assign (segid="sbm1" and resid 24 and name hn) (segid="sbm1" and resid 23 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 24 and name hn) (segid="sbm2" and resid 23 and name hn) 1.8 0 ?
! {w?, 8.57, 10, ovlp 23hn}
!NOTES 3D NOESY
! (nh- 8.61ppm; n= 125.47) hn86
! noesy100- 229 110 23
! NN (hn) 8.57ppm, could ovlp hn86
!NOTES 4D CN: Close to O1 in D1, so signal not so good
!Lys 24
!SEQ
!amb assign (segid="sbm1" and resid 23 and name hn) (segid="sbm1" and resid 24 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 23 and name hn) (segid="sbm2" and resid 24 and name hn) 1.8 0 1.7
! {m, 8.6, ?}
assign (segid="sbm1" and resid 23 and name ha) (segid="sbm1" and resid 24 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 23 and name ha) (segid="sbm2" and resid 24 and name hn) 1.8 0 3.2
! {w, 4.48, 5*}
assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 24 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 24 and name hn) 1.8 0 3.2
! {w, 2.7, 3}
!RS assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 24 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 24 and name hn) 1.8 0 3.2
! {w, 2.6, 4}
!R assign (segid="sbm1" and resid 25 and name hn) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 25 and name hn) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
! {vw, 9.17, 1}
!amb assign (segid="sbm1" and resid 25 and name ha) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 25 and name ha) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
! {vw, 4.91, 4*, amb}
!NOTES 3D NOESY: noesy100- 232 111 22
! NN-1 (hn86) 8.6ppm,could ovlp hn106
! beta-N-1 (hn86) ovlps hn86 (D23) from 15N plane one up
!NOTES 4D CN: ha only sidechain atom of K24 present
!His 25
!SEQ
assign (segid="sbm1" and resid 24 and name hn) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 24 and name hn) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
! {vw, 8.57, 7*}
assign (segid="sbm1" and resid 24 and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 24 and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
! {vw, 4.26, 2}, could also be D12 ,E45,D54; 4ctrs in 4D 1 in 3D go with 24
assign (segid="sbm1" and resid 24 and name hb*) (segid="sbm1" and resid 25 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 24 and name hb*) (segid="sbm2" and resid 25 and name hn) 1.8 0 3.2
! {w, 1.70, 3, 1}
!SD assign (segid="sbm1" and resid 24 and name hg*) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!SD assign (segid="sbm2" and resid 24 and name hg*) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
! {vw, 1.13, 1, 1}
assign (segid="sbm1" and resid 26 and name hn) (segid="sbm1" and resid 25 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 26 and name hn) (segid="sbm2" and resid 25 and name hn) 1.8 0 1.1
! {s, 7.71, 9} stg relative to other peaks and diagonal
!amb assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
! {vw, 1.26, ~12*, 1.0, amb}
!amb assign (segid="sbm1" and resid 26 and name hg*/d*) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 26 and name hg*/d*) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
! {vw, 1.51, 1, 1/0, amb}
!AMB
!art? assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
! {vw, 3.52, 3*, 0, amb}
!amb assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
! {vw, 5.34, 7*, 0} , D69ha sees wk pk @ 9.10, K26ha sees vw pk @ 9.19 - ??
!NOTES 3D NOESY: noesy100- 184 90 35
! (nh- 9.14ppm; n= 117.50) hn25 close to hn21 (E51) in 1H and 15N
! K26 (NN) 7.71ppm, could ovlp E21(n-2) from next 15N plane, so use 6 ctrs vs. 9
! 8.57/7.11 are dispersive so intensity may be reduced
! 6.78/7.11 correspond to Q16 he22 and he21, both are present in 200 ms NOESY
!NOTES 4D CN: ha 7 ctrs in 4D 1 in 3D go with 4 ctrs
!Lys 26
!SEQ
!R assign (segid="sbm1" and resid 25 and name hn) (segid="sbm1" and resid 26 and name hn) 1.8 0 1.5
!R assign (segid="sbm2" and resid 25 and name hn) (segid="sbm2" and resid 26 and name hn) 1.8 0 1.5
! {m, 9.17, 9, 0}
assign (segid="sbm1" and resid 25 and name ha) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 25 and name ha) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
! {vw, 4.91, 2, 0}
!RS assign (segid="sbm1" and resid 25 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 25 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
! {vw, 3.66, 8*, 1.0}
assign (segid="sbm1" and resid 25 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 25 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 3.2
! {w, 3.25, 3, 1.0}
!R assign (segid="sbm1" and resid 27 and name hn) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 27 and name hn) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
! {vw, 8.69, 8*, 0}
!assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
! {vw, 0.61-4, 5*, 2.9} {DJW removed}
!NOTES 3D: noesy100- 309 144 35
! H25 (NN-1) 9.17ppm, (9), 90, could also be F70; F70 has 7.11/7.30
!NOTES 4D CN
! hb could also ovlp I11hb,Ihb
! hd 5 at H=596, 3 at H=595, split difference and use 4 contours
! hg1 could ovlp K5,K28,K55
! hg2 could ovlp K33,K48
! hd* could ovlp K48hd*
!NOTES 13C NOESY: 23hb1-26ha could also be 69hb2 (commented out above), but probably to 23hb1
! 33ha-26hb* could also be from s18b* or v8(ab)ha;
! viol!- now think above is 33ha-36hb, 36hb & K26hb* overlap
! 23hb1-26hg2 could also be intra to 26he2, which may be at 2.72(42.07)
!Leu 27
!SEQ
assign (segid="sbm1" and resid 26 and name hn) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 26 and name hn) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
! {vw, 7.71, 7*, 0}
assign (segid="sbm1" and resid 26 and name ha) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 26 and name ha) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.1
! {s?, 5.37, ~17 ovlp?, 0, amb}
! D69ha@5.34/51.6, K26ha@5.37/54.3, 26ha sees w @8.62, 69ha sees vw @8.77
assign (segid="sbm1" and resid 26 and name hb*) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 26 and name hb*) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.7
! {s?, 1.73, ~13, 1.0}, maybe 28hb2 or 28hd*, 28hd* sees wk pk @8.67 so assign 28hd* below
!amb assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 27 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 27 and name hn) 1.8 0 3.2
! {w?, 1.26, 9 ov 27hb2?, 1.0, amb}
!amb assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 27 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 27 and name hn) 1.8 0 3.2
! {w?, 1.51, 12 ovlp 27hb1/g ?, 1.0, amb}
!amb assign (segid="sbm1" and resid 26 and name hd*) (segid="sbm1" and resid 27 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 26 and name hd*) (segid="sbm2" and resid 27 and name hn) 1.8 0 3.2
! {w?, 1.51, 12 ovlp 27hb1/g ? , 1.0, amb}
!R assign (segid="sbm1" and resid 28 and name hn) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 28 and name hn) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
! {vw, 9.23, 9*, 0}
!amb assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
! {vw, 2.33, 7*ov, 1.0}
!amb assign (segid="sbm1" and resid 28 and name hd*) (segid="sbm1" and resid 27 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 28 and name hd*) (segid="sbm2" and resid 27 and name hn) 1.8 0 3.2
! {w?, 1.73, ~13 ovlp 26hb* ?, 1}
!NOTES 3D NOESY: noesy100- 223 107 31
! ha missing in 3D; very weak in 200ms
!NOTES 4D NOESY: too weak, in solvent ridge
!Lys 28
!SEQ
assign (segid="sbm1" and resid 27 and name hn) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 27 and name hn) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
! {vw, 8.71, 7*, 0}
!amb assign (segid="sbm1" and resid 27 and name hn) (segid="sbm1" and resid 28 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 27 and name hn) (segid="sbm2" and resid 28 and name hd*) 1.8 0 4.2
! {vw, 8.67, 2, 1.0}
assign (segid="sbm1" and resid 27 and name ha) (segid="sbm1" and resid 28 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 27 and name ha) (segid="sbm2" and resid 28 and name hn) 1.8 0 1.1
! {s?, 4.80, >10, 0, 4d15n}
!assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
! {vw, 1.26, 4ov, 1.0, amb}
assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
! {m, 0.64, 8, 3.4}
assign (segid="sbm1" and resid 29 and name hn) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name hn) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
! {vw, 9.15, 7*, 0}
!amb assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
! {w?, 1.54, 9 ov 28hg*?, 1.0} dont think so
!NOTES 3D NOESY: noesy100- 179 88 24
! NN (hn89) 9.15ppm, vw(7), 91, nearly ovlps hn85
!NOTES 4D CN: L27 an >10 in 4D vw in 3D go with 5 ctrs
!Lys 29
!SEQ
!R assign (segid="sbm1" and resid 28 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 ?
!R assign (segid="sbm2" and resid 28 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 ?
! {w?, 9.1, ? ovlps own hn, 0}
assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 29 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 29 and name hn) 1.8 0 1.1
! {s, 4.85, 10/>>10, 0, ncn}
!SD? assign (segid="sbm1" and resid 28 and name he*) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 28 and name he*) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
! {vw, 3.03, 3*, 1.0, amb}
!R assign (segid="sbm1" and resid 30 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 30 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 1.7
! {m, 9.37, 7, 0}
!SD? assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
! {vw, 4.17, 5*ov, 0, amb}
!NOTES 3D NOESY: noesy100- 188 92 21
! NN-1 (hn) ppm, (), ovlps hn89
!NOTES 4D CN: ha NOEs fairly strong, the rest are weak
!NOTES 13C: K29ha close to S41(e)hb at 3.79(61.90) so could have some ambiguity
!Ser 30
!SEQ
assign (segid="sbm1" and resid 29 and name hn) (segid="sbm1" and resid 30 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 29 and name hn) (segid="sbm2" and resid 30 and name hn) 1.8 0 1.7
! {m, 9.10, 8, 0}
assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 30 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 30 and name hn) 1.8 0 1.7
! {m?, 2.33, >10/0, 1} 29hb1 at 2.33
!amb assign (segid="sbm1" and resid 29 and name hg*) (segid="sbm1" and resid 30 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 29 and name hg*) (segid="sbm2" and resid 30 and name hn) 1.8 0 1.7
! {m?, 1.75, ~10, 1, amb}
!assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 30 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 30 and name hn) 1.8 0 3.2
! {w, 1.53, 5, 1.0} {DJW removed}
!RS assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
! {vw, 1.08, 7*, 1.0}
!SD? assign (segid="sbm1" and resid 29 and name he*) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 29 and name he*) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
! {vw, 2.81, 4*, 1}
assign (segid="sbm1" and resid 31 and name hn) (segid="sbm1" and resid 30 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 31 and name hn) (segid="sbm2" and resid 30 and name hn) 1.8 0 1.1
! {s, 7.00, 10, 0}
assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
! {vw, 2.52, 6*, 1.0, amb}
!NOTES 3D NOESY: noesy100- 166 83 40
!NOTES 4D CN: none of the NOEs to K29 are in the 4D
!Glu 31
!SEQ
!R assign (segid="sbm1" and resid 30 and name hn) (segid="sbm1" and resid 31 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 30 and name hn) (segid="sbm2" and resid 31 and name hn) 1.8 0 1.1
! {s?, 9.36, 9, 0}
assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 31 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 31 and name hn) 1.8 0 2.4
! {mw, 4.17, 5, 0}
assign (segid="sbm1" and resid 30 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 30 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 2.4
! {mw, 3.88, 6, 1}
!R assign (segid="sbm1" and resid 32 and name hn) (segid="sbm1" and resid 31 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 32 and name hn) (segid="sbm2" and resid 31 and name hn) 1.8 0 1.1
! {s, 8.42, >10, 0}
!amb/SD? assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!amb/SD? assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
! {vw, 4.01, 2, 0, amb}, S18ha and L32ha at 4.01 - 18ha looks too far
! G19ha1 at 3.98 but it sees 7.01 and only 31hn makes sense to 19ha1
!amb assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 3.2
! {w, 1.35, 3, 1.0, amb}
!NOTES 3D NOESY: noesy100- 368 170 25
!Leu 32
!SEQ
assign (segid="sbm1" and resid 31 and name hn) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 31 and name hn) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.1
! {s, 7.00, >10, 0}
assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
! {m, 2.52, 8/5, 1.0}
!RS assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 32 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 32 and name hn) 1.8 0 3.2
! {w?, 2.05, 6&0, 1.0}
assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 32 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 32 and name hn) 1.8 0 3.2
! {w, 2.35, 5, 1.0, ncn}
!art? assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
! {vw, 2.5, 3, 3.9}
!R assign (segid="sbm1" and resid 33 and name hn) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 33 and name hn) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.1
! {s, 8.06, 10, 0}
!SD? assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 32 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 32 and name hn) 1.8 0 4.2
! {vw, 3.49, 7*, 0, amb}
!SD? assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 32 and name hn) 1.8 0 3.2
!SD? assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 32 and name hn) 1.8 0 3.2
! {w, 1.65, 3, 1.0, ncn}
!amb/art? assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
! {vw, 1.42, 3, 3.9}
!amb/art? assign (segid="sbm1" and resid 33 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!amb/art? assign (segid="sbm2" and resid 33 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {w, 2.20, 4, 3.9}
!NOTES 3D NOESY: noesy100- 249 118 27
!Lys 33
!SEQ
assign (segid="sbm1" and resid 32 and name hn) (segid="sbm1" and resid 33 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 32 and name hn) (segid="sbm2" and resid 33 and name hn) 1.8 0 1.1
! {s?, 8.42, 10, 0}
assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 2.4
! {mw, 4.01, 6ov, 0}
assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 33 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 33 and name hn) 1.8 0 1.1
! {s, 2.19, 11/5, 1.0, ncn}
!amb/RS assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!amb/RS assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
! {w?, 1.35 ov, 6, 1.0, n}
!amb assign (segid="sbm1" and resid 32 and name hg) (segid="sbm1" and resid 33 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 32 and name hg) (segid="sbm2" and resid 33 and name hn) 1.8 0 1.7
! {m?, 1.51, 8/?, 0, n, amb} nothing else looks close enough
assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
! {w, 0.94, 5, 2.9, ncn}
!R assign (segid="sbm1" and resid 34 and name hn) (segid="sbm1" and resid 33 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 34 and name hn) (segid="sbm2" and resid 33 and name hn) 1.8 0 1.1
! {s, 6.92, 11, 0}
!amb assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
! {vw, 4.04, 6ov, 0, amb}
!NOTES 3D NOESY: noesy100- 278 131 31
! NN-2 (hn84) 7.0ppm, (), could ovlp NN
!Glu 34
!SEQ
assign (segid="sbm1" and resid 33 and name hn) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 33 and name hn) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.1
! {s, 8.06, >10, 0}
assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 34 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 34 and name hn) 1.8 0 2.4
! {mw, 3.49, 6, 0}
assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.1
! {s, 1.97, >10&8, 1.0}
!RS assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.7
! {m, 1.65, ~10&5, 1.0}
!assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 34 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 34 and name hn) 1.8 0 3.2
! {w, 1.24, 5, 1.0, n, amb} could be 13hg1*/hg2* or 32hd1* but both look too far {DJW removed}
!SD? assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
! {vw, 1.46, 1, 1.0, n, amb}
!SD? assign (segid="sbm1" and resid 33 and name he*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 33 and name he*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
! {vw, 2.87, 6*, 1.0, amb}
!R assign (segid="sbm1" and resid 35 and name hn) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 35 and name hn) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.1
! {s, 8.17, 10, 0}
!assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
! {vw, 0.94, 2, 1.0, n, amb} 32hd2* also at 0.94 but looks too far
!NOTES 3D NOESY: noesy100- 375 173 34
!Leu 35
!SEQ
assign (segid="sbm1" and resid 34 and name hn) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 34 and name hn) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.1
! {s, 6.92, >10, 0}
assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 35 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 35 and name hn) 1.8 0 2.4
! {mw?, 4.04, 12ov, 0, amb}
assign (segid="sbm1" and resid 34 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 34 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
! {m?, 2.33, 13ovlp/~12, 1.0} viol at stg in asbd8
!RS assign (segid="sbm1" and resid 34 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 34 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
! {m?, 2.19, 11/~12, 1.0} viol as stg in asbd8, and as med in asbd9
assign (segid="sbm1" and resid 34 and name hg*) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 34 and name hg*) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
! {w, 2.46, 3, 1.0, ncn}
!RS assign (segid="sbm1" and resid 34 and name hg*) (segid="sbm1" and resid 35 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 34 and name hg*) (segid="sbm2" and resid 35 and name hn) 1.8 0 3.2
! {w, 2.28, 5, 1.0, ncn}
assign (segid="sbm1" and resid 36 and name hn) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 36 and name hn) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.1
! {s, 8.58, 10, 0}
!SD? assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
! {vw, 3.22, 5*, 0, amb}
assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
! {d', m, 3.19, 10, 2.9}
!amb assign (segid="sbm1" and resid 36 and name hb) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 36 and name hb) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
! {vw, 1.67, >10ov/4, 0, cn} may be in shoulder of 1.67
!amb assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 35 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 35 and name hn) 1.8 0 3.2
! {w?, 0.77, 8, 1.0} other possibilities at 0.77 L3hd2* and V77hg1* - both look too far
!assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
! {d', w, 0.78, 4, 4.4} {DJW removed}
!assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
! {d', w, 0.57, 5, 4.4} {DJW removed}
!NOTES 3D NOESY: noesy100- 268 127 28
!NOTES 4D CN
! L32ha could also be L44, M57, E91 ha's
! L35ha could also overlap Q50ha, Q71ha
! L35bn-1 could overlap E49hb1, E72hb1
!Ile 36
!SEQ
!R assign (segid="sbm1" and resid 35 and name hn) (segid="sbm1" and resid 36 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 35 and name hn) (segid="sbm2" and resid 36 and name hn) 1.8 0 1.7
! {m, 8.17, 7, 0}
assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 2.4
! {mw, 3.52, 5?, 0, amb} ovlp pk at 3.52?
!amb/RS assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 36 and name hn) 1.8 0 1.1
!amb/RS assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 36 and name hn) 1.8 0 1.1
! {s?, 1.65, >10ov/7?, 1.0, cn} strong shoulder on pk at 1.75
assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 36 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 36 and name hn) 1.8 0 1.7
! {m, 0.94, 7/2, 1.0, cn}
!amb assign (segid="sbm1" and resid 35 and name hg) (segid="sbm1" and resid 36 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 35 and name hg) (segid="sbm2" and resid 36 and name hn) 1.8 0 ?
! {?, ~0.78, 1, 0, cn} 36hg12 and 36hg2* also at ~0.78
assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 36 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 36 and name hn) 1.8 0 4.2
! {w?, 0.59, 10ov/?, 2.9} 36hd* at 0.59 also
!R assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
! {w, 0.57, 6, 4.4}
!RS assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
! {w, 0.39, 3, 2.9, amb} L60hd1* also at 0.39
!R assign (segid="sbm1" and resid 37 and name hn) (segid="sbm1" and resid 36 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 37 and name hn) (segid="sbm2" and resid 36 and name hn) 1.8 0 1.7
! {m, 7.82, 7, 0}
!SD? assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 4.2
! {vw, 4.20, 6*, 0, amb}
!assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 1.5
!assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 1.5
! {m, 4.19, 8, 1.5} {DJW removed}
!NOTES 3D NOESY: noesy100- 235 112 29
!NOTES 4D CN: V56hg2 signal doesn't max at H=522
!Asn 37
!SEQ
assign (segid="sbm1" and resid 36 and name hn) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 36 and name hn) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.1
! {s, 8.58, 11, 0}
assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 37 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 37 and name hn) 1.8 0 2.4
! {mw, 3.22, 6, 0}
assign (segid="sbm1" and resid 36 and name hb) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 36 and name hb) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.1
! {s, 1.78, 13/7, 0} 36hg11 also at ~1.78
!amb assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.7
! {m, 1.78, 13/?, 1.0, amb} 36hb also at ~1.78
!RS assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 37 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 37 and name hn) 1.8 0 3.2
! {w?, 0.80, 12/?, 1.0, amb} 36hg12 also at 0.78, viol as med for asbd8
assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 3.2
! {m, 0.80, 12/7, 1.5, cn} 36hg12 also at 0.78
assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {w, 0.58, 5, 1.5, ncn}
assign (segid="sbm1" and resid 38 and name hn) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 38 and name hn) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.1
! {s, 8.33, 10, 0}
!SD? assign (segid="sbm1" and resid 38 and name ha) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 38 and name ha) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {vw, 4.69, ~7*, 0, amb}
!assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {vw, 3.03, ~9*, 1.0, ncn}
!art/SD? assign (segid="sbm1" and resid 38 and name hd2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!art/SD? assign (segid="sbm2" and resid 38 and name hd2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {vw, 7.57, 6*, 1.0, amb} E89hn also at 7.56
!NOTES 3D NOESY: noesy100- 300 141 38
!Asn 38
!SEQ
!amb/R assign (segid="sbm1" and resid 37 and name hn) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.1
!amb/R assign (segid="sbm2" and resid 37 and name hn) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.1
! {s, 7.81, ~11, 0}
assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 38 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 38 and name hn) 1.8 0 2.4
! {mw, 4.20, 5, 0}
assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.1
! {s, 2.71, ~14/7?, 1.0, cn}
!amb assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.7
! {w?, 2.57, ~12/6?, 1.0, cn} ovlps M7hb (M7hn close to 38hn in CS)
!R assign (segid="sbm1" and resid 39 and name hn) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 39 and name hn) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.7
! {m, 9.18, 9, 0}
!NOTES 3D NOESY: noesy100- 255 121 39
!NOTES 4D CN: N37ha could also be E21ha
!no good evidence for 35ha-38hb1/2 NOE, but assigned 38hb2-35ha
!dont see 41hb*-38ha or vice versa, could be b/c 38ha at carrier frequencey
!Glu 39
!SEQ
assign (segid="sbm1" and resid 38 and name hn) (segid="sbm1" and resid 39 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 38 and name hn) (segid="sbm2" and resid 39 and name hn) 1.8 0 1.1
! {s, 8.33, 9} stg relative to other pks
!amb assign (segid="sbm1" and resid 38 and name ha) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 38 and name ha) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
! {vw, 3.66, 0*}
assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 39 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 39 and name hn) 1.8 0 1.7
! {m, 3.03, 6/6, cn}
!amb assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
! {w, 2.79, 10/5, 1.0, cn} ovlps 39hg1
!SD? assign (segid="sbm1" and resid 38 and name hd2*) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 38 and name hd2*) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
! {vw, 7.57, 2*, 1.0}
!assign (segid="sbm1" and resid 38 and name hd2*) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 38 and name hd2*) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
! {vw, 7.06, 9*, 1.0} {DJW removed}
!R assign (segid="sbm1" and resid 40 and name hn) (segid="sbm1" and resid 39 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 40 and name hn) (segid="sbm2" and resid 39 and name hn) 1.8 0 1.1
! {s, 7.82, 10, 0}
!amb assign (segid="sbm1" and resid 40 and name hg) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 40 and name hg) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
! {vw, 1.46-8, 3*, 1.0}
!3D NOESY: noesy100- 184 90 39
!4D CN: hb1? Wk signal at 2.41, 30.32 which could ovlp hg2 in 3D
!13C: 39hb*-36ha assigned, dont see 36ha-39hb*
!Leu 40
!SEQ
assign (segid="sbm1" and resid 39 and name hn) (segid="sbm1" and resid 40 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 39 and name hn) (segid="sbm2" and resid 40 and name hn) 1.8 0 1.1
! {s, 9.18, 10}
assign (segid="sbm1" and resid 39 and name ha) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 39 and name ha) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
! {vw, 4.86, 3*, ncn}
assign (segid="sbm1" and resid 39 and name hb*) (segid="sbm1" and resid 40 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 39 and name hb*) (segid="sbm2" and resid 40 and name hn) 1.8 0 1.7
! {m, 1.73, 8&3}
!amb/SD? assign (segid="sbm1" and resid 39 and name hg*) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
!amb/SD? assign (segid="sbm2" and resid 39 and name hg*) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
! {w, 2.35, 3, ncn}
!R assign (segid="sbm1" and resid 41 and name hn) (segid="sbm1" and resid 40 and name hn) 1.8 0 1.5
!R assign (segid="sbm2" and resid 41 and name hn) (segid="sbm2" and resid 40 and name hn) 1.8 0 1.5
! {m, 6.73, 8}
!assign (segid="sbm1" and resid 41 and name hb*) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 41 and name hb*) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
! {vw, 3.85, 1, amb}
!amb assign (segid="sbm1" and resid 41 and name ha) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 41 and name ha) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
! {vw, 4.04, 9*, amb}, could be 2ha or 3ha at 4.04 also, but no cfilt for these
!NOTES 3D NOESY: noesy100- 298 139 33
!Dont see 40hb*-37ha or 37ha-40hb*
!Ser 41d - SEQ
assign (segid="sbm1" and resid 40 and name hn) (segid="sbm1" and resid 41 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 40 and name hn) (segid="sbm2" and resid 41 and name hn) 1.8 0 1.7
! {m?, 7.82, 9/7/5} strong relative to other peaks
assign (segid="sbm1" and resid 40 and name ha) (segid="sbm1" and resid 41 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 40 and name ha) (segid="sbm2" and resid 41 and name hn) 1.8 0 3.2
! {w, 5.04, 4}
!M assign (segid="sbm1" and resid 40 and name hb*) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 40 and name hb*) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
! {vw, 2.08, 9*}
!assign (segid="sbm1" and resid 40 and name hg) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 40 and name hg) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
! {vw, 1.48, 5*}
!amb assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
! {vw, 0.94, 5*, amb} 80hg2*
assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
! {vw, 0.71, ~8*, amb} ovlps 3hd2* at 0.75 ?
!M assign (segid="sbm1" and resid 42 and name hn) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 42 and name hn) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
! {vw, 9.72, 1}
!NOTES 3D NOESY: noesy100- 394 181 44
! (nh- 6.70ppm; n= 111.79) hn97 mult peak with 98/99
!Ser 41e (nh- 6.71ppm; n= 112.27) hn98
!NOTES 3D NOESY: noesy100- 393 ~181 43
! 7.41 is dispersive
!NOTES 4D CN: overlaps Ser 41d
!Ser 41f (nh- 6.78ppm; n= 112.75) hn99
!NOTES 3D NOESY: noesy100- 387 ~178 43
! 7.41 is dipsersive
!NOTES 4D CN: Ser41f missing or too weak
!His 42d - SEQ
!R assign (segid="sbm1" and resid 41 and name hn) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 41 and name hn) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
! {vw, 6.70, 9*}
assign (segid="sbm1" and resid 41 and name ha) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 41 and name ha) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
! {vw, 4.04, 5*}
assign (segid="sbm1" and resid 41 and name hb*) (segid="sbm1" and resid 42 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 41 and name hb*) (segid="sbm2" and resid 42 and name hn) 1.8 0 3.2
! {w, 3.88, 1}
assign (segid="sbm1" and resid 43 and name hn) (segid="sbm1" and resid 42 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 43 and name hn) (segid="sbm2" and resid 42 and name hn) 1.8 0 1.1
! {s?, 8.47, 6} strong relative to other peaks
!NOTES 3D NOESY: noesy100- 135 70 27
!His 42e (nh- 9.57ppm; n= 122.25) hn105
!NOTES 3D NOESY: noesy100- 148 75 28
!His 42f (nh- 9.46ppm; n= 121.37) hn100
!NOTES 3D NOESY: noesy100- 157 79 29
!Phe 43d
!SEQ
!R assign (segid="sbm1" and resid 42 and name hn) (segid="sbm1" and resid 43 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 42 and name hn) (segid="sbm2" and resid 43 and name hn) 1.8 0 3.2
! {w, 9.72, 5}
!amb assign (segid="sbm1" and resid 44 and name hn) (segid="sbm1" and resid 43 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 44 and name hn) (segid="sbm2" and resid 43 and name hn) 1.8 0 3.2
! {w, 8.33, 3}
!NOTES 3D NOESY: noesy100- 242 116 25
! ha dispersive
!Phe 43e (nh- 8.33ppm; n= 123.78) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26
!Phe 43f (nh- 8.06ppm; n= 123.22) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26
!Leu 44d
!SEQ
!amb assign (segid="sbm1" and resid 43 and name hn) (segid="sbm1" and resid 44 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 43 and name hn) (segid="sbm2" and resid 44 and name hn) 1.8 0 3.2
! {?, 8.5, 9ovlp?}
!amb assign (segid="sbm1" and resid 45 and name hn) (segid="sbm1" and resid 44 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 45 and name hn) (segid="sbm2" and resid 44 and name hn) 1.8 0 3.2
! {w, 7.38, 6, 0} 43he* at 7.40
!43hn - 44hn assign weak b/c may overlap w/hn[115]
!NOTES 3D NOESY: noesy100- ~254 ~120 39
! alpha- 4.04 ppm (8) ~279 ovlps N38 an-4[9/31] & M7 an-4[8/70]
! beta- 1.75 ppm (10) 363 ovlps M7 bn-1[8/83]
! NN-1 (hn102) 8.50ppm, (9/2), 115 ovlps nn[43]
!Leu 44e (nh- 8.28ppm; n= 115.41) hn12
!NOTES 3D NOESY: noesy100- ~257 ~122 39
! NN-1 (hn103) 8.33ppm, (), could ovlp hn12
!Leu 44f (nh- 8.15ppm; n= 115.33) hn11
!NOTES 3D NOESY: noesy100- 268 ~128 39
! NN-1 (hn123)8.06ppm, (5), 131 nearly ovlps hn11
!NOTES 4D CN: too weak and overlapped
!Glu 45 - SEQ
!R assign (segid="sbm1" and resid 44 and name hn) (segid="sbm1" and resid 45 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 44 and name hn) (segid="sbm2" and resid 45 and name hn) 1.8 0 3.2
! {w, 8.33, 4}
assign (segid="sbm1" and resid 44 and name ha) (segid="sbm1" and resid 45 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 44 and name ha) (segid="sbm2" and resid 45 and name hn) 1.8 0 3.2
! {w, 4.07, 4}
assign (segid="sbm1" and resid 44 and name hb*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 44 and name hb*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
! {vw, 1.75, 6ov&1}
!RS assign (segid="sbm1" and resid 44 and name hb*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 44 and name hb*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
! {vw, 1.59, 1, amb}
!assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
! {vw, 0.75, 2} {DJW removed}
!R assign (segid="sbm1" and resid 46 and name hn) (segid="sbm1" and resid 45 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 46 and name hn) (segid="sbm2" and resid 45 and name hn) 1.8 0 1.1
! {s, 7.65, 10}
!SD/art? assign (segid="sbm1" and resid 46 and name hb*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!SD/art? assign (segid="sbm2" and resid 46 and name hb*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
! {vw, 1.97, 8*, amb}
!NOTES 3D NOESY: noesy100- 338 157 33
!Glu 45e (nh- 7.35ppm; n= 118.63) hn36
!NOTES 3D NOESY: noesy100- 338 157 33
! NOE to 8.15 verifies that d/f overlap
!Glu 45f (nh- 7.32ppm; n= 118.63) hn37
!NOTES 3D NOESY: noesy100- 340 159 33
! NN-2 (hn103) 8.3ppm, (), could ovlp nn-1!
!Glu 46d
!Glu 46e
!Glu 46f
!SEQ
assign (segid="sbm1" and resid 45 and name hn) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 45 and name hn) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.1
! {s, 7.36, 11}
assign (segid="sbm1" and resid 45 and name ha) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 45 and name ha) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.7
! {m, 4.20, 7, cn, amb}
assign (segid="sbm1" and resid 45 and name hb*) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 45 and name hb*) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
! {w, 2.22, 4, cn}
!SD? assign (segid="sbm1" and resid 45 and name hg*) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 45 and name hg*) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
! {vw, 2.79, ~10*, amb}
assign (segid="sbm1" and resid 47 and name hn) (segid="sbm1" and resid 46 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 47 and name hn) (segid="sbm2" and resid 46 and name hn) 1.8 0 3.2
! {w, 7.82, 8ovlp}
!amb assign (segid="sbm1" and resid 47 and name hg2*) (segid="sbm1" and resid 46 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 47 and name hg2*) (segid="sbm2" and resid 46 and name hn) 1.8 0 3.2
! {w, 0.75, 2} think it is 44hd*
!amb assign (segid="sbm1" and resid 47 and name hd*) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 47 and name hd*) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
! {vw, 0.94, 1}, V80hg2* and V53hg1* also near 0.94
!AMB
!amb assign (segid="sbm1" and resid C and name hb?) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid C and name hb?) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.7
! {m, 1.97, 9, 0, cn} , E91hb1, 5hb*, 55hb*, 31hb2
!amb/art? assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
! {vw, 1.10, 6*, 1.0}, could be 80hg1* at 1.10; 47hg12 at 1.07
!amb assign (segid="sbm1" and resid and name h?) (segid="sbm1" and resid 46 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid and name h?) (segid="sbm2" and resid 46 and name hn) 1.8 0 ?
! {w, 1.78, 5, , }, 44hg, 47hb, or 47hg11
!NOTES 3D NOESY: noesy100- 313 ~146 32
! NN (hn116) 7.82ppm, (8/2), ~140 nearly ovlps hn45
! beta-N-1 (hn36) 2.22ppm, (10/2), could ovlp beta
!Ile 47
!SEQ
!amb assign (segid="sbm1" and resid 48 and name hg*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 48 and name hg*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
! {vw, 1.28, 3, 2.5}
!AMB
!art? assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
! {vw, 3.83, 2, 1.5}
!NOTES 3D NOESY: noesy100-302 141 28 (values from HOHAHA-HSQC)
! hn too weak to observe in 3D or 4D
!Ile 47e? (nh- 7.81ppm) N= 122.25 hn116 very weak peak
!NOTES 4D CN: too weak
!Lys 48
!nitrogen data too weak
!INTRA
!SEQ
!MED
!LONG
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 217 105 20
! an-1 and he could overlap
!NOTES 4D CN: too weak
!Glu 49
!SEQ
assign (segid="sbm1" and resid 48 and name hn) (segid="sbm1" and resid 49 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 48 and name hn) (segid="sbm2" and resid 49 and name hn) 1.8 0 1.1
! {s?, 8.77, 10}
assign (segid="sbm1" and resid 48 and name ha) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 48 and name ha) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
! {w, 4.42, 6&1, cn}
assign (segid="sbm1" and resid 48 and name hb*) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 48 and name hb*) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
! {w, 1.73, 9ovlp/5}
assign (segid="sbm1" and resid 48 and name hg*) (segid="sbm1" and resid 49 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 48 and name hg*) (segid="sbm2" and resid 49 and name hn) 1.8 0 4.2
! {w, 1.35, 4}
!R assign (segid="sbm1" and resid 50 and name hn) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 50 and name hn) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
! {?, 8.5, ?}
!NOTES 3D NOESY: noesy100- 304 ~141 31
! NN (hn88) 8.5ppm, , ~113 ovlps nn-1
! NN-2 (hn116) 7.8ppm, (), could ovlp hn59
!NOTES 4D CN: plane overlaps K55, so any NOEs from the CN could be to K55hn
!Gln 50
!SEQ
!assign (segid="sbm1" and resid 49 and name hn) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 49 and name hn) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
! {vw, 7.76, 2}
assign (segid="sbm1" and resid 49 and name ha) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 49 and name ha) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
! {vw, 4.80, 8*, amb}
assign (segid="sbm1" and resid 51 and name hn) (segid="sbm1" and resid 50 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 51 and name hn) (segid="sbm2" and resid 50 and name hn) 1.8 0 1.7
! {s, 9.18, 10}
!SD? assign (segid="sbm1" and resid 51 and name ha) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 51 and name ha) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
! {vw, 4.09, 8*, amb}
!NOTES 3D NOESY: noesy100- 237 113 22
!NOTES 4D CN: close to D23 in H and N, baseline troulbes at N=11, h=515-525
!Glu 51
!SEQ
!R assign (segid="sbm1" and resid 50 and name hn) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 50 and name hn) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.1
! {s, 8.55, 9, 0}
assign (segid="sbm1" and resid 50 and name ha) (segid="sbm1" and resid 51 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 50 and name ha) (segid="sbm2" and resid 51 and name hn) 1.8 0 3.2
! {mw?, 3.66, 10ov/2, 0}
!amb assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.7
! {m, 1.94, >10 ov51hb1/0, 1.0, amb}
!amb assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.7
! {m, 2.16, >10 ov51hb1/0, 1.0, amb}
assign (segid="sbm1" and resid 52 and name hn) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 52 and name hn) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.7
! {s, 7.06, >10, 0}{ made med for test, DJW}
!assign (segid="sbm1" and resid 52 and name hg2*) (segid="sbm1" and resid 51 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 52 and name hg2*) (segid="sbm2" and resid 51 and name hn) 1.8 0 3.2
! {w?, 1.02, 5/1, 1.5, ncn} viol for w asbd9 {DJW removed}
!NOTES 3D NOESY: noesy100- 184 90 36
! NN-2 (hn59) 7.71ppm, (6), 144 ovlps hn[25]H25 nn[27]
! beta-N-1 (hn88) 1.9ppm, (), could ovlp beta, beta and beta-1 carbons also overlap
!Val 52
!SEQ
!R assign (segid="sbm1" and resid 51 and name hn) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 51 and name hn) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.1
! {s, 9.18, 10, 0}
assign (segid="sbm1" and resid 51 and name ha) (segid="sbm1" and resid 52 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 51 and name ha) (segid="sbm2" and resid 52 and name hn) 1.8 0 3.2
! {mw, 4.09, 5, 0, cn}
!assign (segid="sbm1" and resid 51 and name hb*) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 51 and name hb*) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.7
! {m?, 2.10, >10ov/8ov, 0, cn}
!assign (segid="sbm1" and resid 51 and name hb*) (segid="sbm1" and resid 52 and name hg2*) 1.8 0 3.2
!assign (segid="sbm2" and resid 51 and name hb*) (segid="sbm2" and resid 52 and name hg2*) 1.8 0 3.2
! {g', w, 2.05, 11, 3.9} mostly to 49hb1 ? {DJW removed}
!assign (segid="sbm1" and resid 51 and name hg*) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 51 and name hg*) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
! {w, 2.34, 6, 1.0, ncn}
!R assign (segid="sbm1" and resid 53 and name hn) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 53 and name hn) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.1
! {s, 6.78, 10, 0}
!SD? assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
! {vw, 3.36, 7*, 0, amb}
!assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
! {vw, 0.90, ?/3, 1.5, cn} {DJW removed}
!NOTES 3D NOESY: noesy100- 365 168 34
!Val 53
!SEQ
assign (segid="sbm1" and resid 52 and name hn) (segid="sbm1" and resid 53 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 52 and name hn) (segid="sbm2" and resid 53 and name hn) 1.8 0 1.1
! {s, 7.06, 11, 0}
assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 53 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 53 and name hn) 1.8 0 3.2
! {mw, 3.63, 8ovlp, 0, amb}
assign (segid="sbm1" and resid 52 and name hb) (segid="sbm1" and resid 53 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 52 and name hb) (segid="sbm2" and resid 53 and name hn) 1.8 0 3.2
! {s, 2.11, >10/ovlp, 0, amb}
assign (segid="sbm1" and resid 52 and name hg1*) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name hg1*) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
! {m, 0.83, 7&2, 1.5, cn}
!R assign (segid="sbm1" and resid 54 and name hn) (segid="sbm1" and resid 53 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 54 and name hn) (segid="sbm2" and resid 53 and name hn) 1.8 0 1.1
! {s, 8.66, 10, 0}
!assign (segid="sbm1" and resid 54 and name ha) (segid="sbm1" and resid 53 and name hg1*) 1.8 0 3.2
!assign (segid="sbm2" and resid 54 and name ha) (segid="sbm2" and resid 53 and name hg1*) 1.8 0 3.2
! {w, 4.26, 5, 1.5, amb} {DJW removed}
!SD? assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
! {vw, 2.68, 9*, 1.0, amb}
!NOTES 3D NOESY: noesy100- 387 178 32
! beta-N-1 (hn2.0) 2.0ppm, (10/2),could ovlp beta, ovlps in Carbon as well
!Asp 54
!SEQ
assign (segid="sbm1" and resid 53 and name hn) (segid="sbm1" and resid 54 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 53 and name hn) (segid="sbm2" and resid 54 and name hn) 1.8 0 1.1
! {s?, 6.78, 10, 0}
assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 54 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 54 and name hn) 1.8 0 2.4
! {mw?, 3.36, 8ovlp?, 0}, V80ha @ 3.39 also ?
assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 54 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 54 and name hn) 1.8 0 1.1
! {s, 2.08, 10, 0}
!R assign (segid="sbm1" and resid 55 and name hn) (segid="sbm1" and resid 54 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 55 and name hn) (segid="sbm2" and resid 54 and name hn) 1.8 0 1.1
! {s, 7.79, 12, 0}
!amb assign (segid="sbm1" and resid 55 and name hg*) (segid="sbm1" and resid 54 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 55 and name hg*) (segid="sbm2" and resid 54 and name hn) 1.8 0 3.2
! {w, 1.51, 5, 1.0, amb}
!NOTES 3D NOESY: noesy100- 227 108 31
! V52 alpha-N-2 (hn34) 3.66ppm, (9/2), 293 could ovlp an-4
! Q50 alpha-N-4 (hn88) 3.66ppm, (9/2), 293 could ovlp an-2
!NOTES 4D CN: close to O1 in D1
!Lys 55
!hn nearly ovlps E49
!SEQ
assign (segid="sbm1" and resid 54 and name hn) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 54 and name hn) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.1
! {s, 8.66, 10, 0}
assign (segid="sbm1" and resid 54 and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 54 and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
! {w, 4.28, 3, 0, amb}
assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.1
! {s, 2.65, 10&9, 1, cn}
!R assign (segid="sbm1" and resid 56 and name hn) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 56 and name hn) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.1
! {s, 8.06, 10, 0}
!SD? assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 4.2
! {vw, 3.36, 1, 0, amb}
!amb assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
! {w, 1.21, 5, 1.5, amb}
!NOTES 3D NOESY: noesy100- 302 141 31
!NOTES 4D CN: plane overlaps E49, so NOEs from 4D CN could be to E49 instead
!Val 56
!SEQ
assign (segid="sbm1" and resid 55 and name hn) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 55 and name hn) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.1
! {s, 7.79, >10, 0}
assign (segid="sbm1" and resid 55 and name ha) (segid="sbm1" and resid 56 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 55 and name ha) (segid="sbm2" and resid 56 and name hn) 1.8 0 2.4
! {mw, 4.15, 6, 0, ncn, amb}
assign (segid="sbm1" and resid 55 and name hb*) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 55 and name hb*) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.1
! {s, 2.00, >10, 1.0}
!assign (segid="sbm1" and resid 55 and name hb*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 1.5
!assign (segid="sbm2" and resid 55 and name hb*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 1.5
! {m, 1.92, 8, 2.5} {DJW removed}
!assign (segid="sbm1" and resid 55 and name hg*) (segid="sbm1" and resid 56 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 55 and name hg*) (segid="sbm2" and resid 56 and name hn) 1.8 0 3.2
! {w, 1.51, 6, 1.0, amb} {DJW removed}
!amb/sani assign (segid="sbm1" and resid 55 and name he*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 4.2
!amb/sani assign (segid="sbm2" and resid 55 and name he*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 4.2
! {vw, 2.91, 2, 2.5}
!R assign (segid="sbm1" and resid 57 and name hn) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 57 and name hn) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.1
! {s, 8.33, >10, 0}
!assign (segid="sbm1" and resid 57 and name hg*) (segid="sbm1" and resid 56 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 57 and name hg*) (segid="sbm2" and resid 56 and name hn) 1.8 0 4.2
! {vw?, 2.84, 4, 1.0, amb} viol for wk asbd8 {DJW removed}
!amb/art? assign (segid="sbm1" and resid 57 and name he*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 3.2
!amb/art? assign (segid="sbm2" and resid 57 and name he*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 3.2
! {w, 2.06, 6 shoulder, 2.5, amb} 80hb at 2.05?
!NOTES 3D NOESY: noesy100- 278 131 27
! E58 NN+2 (hn39) 8.27ppm, (), could ovlp nn
! V52 alpha-N-4 (hn34) 3.66ppm, (10/2), ~293, could ovlp ha
!Met 57
!SEQ
assign (segid="sbm1" and resid 56 and name hn) (segid="sbm1" and resid 57 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 56 and name hn) (segid="sbm2" and resid 57 and name hn) 1.8 0 1.1
! {s?, 8.06, 10, 0}
assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 57 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 57 and name hn) 1.8 0 2.4
! {mw, 3.60, 6, 0}
assign (segid="sbm1" and resid 56 and name hb) (segid="sbm1" and resid 57 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 56 and name hb) (segid="sbm2" and resid 57 and name hn) 1.8 0 1.7
! {m?, 2.3, >10ov, 0, cn/amb}
assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 57 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 57 and name hn) 1.8 0 3.2
! {mw?, 1.21, 8, 1.5, cn}
assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 57 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 57 and name hn) 1.8 0 3.2
! {m, 0.83, 10, 1, cn}
!assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 57 and name he*) 1.8 0 1.5
!assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 57 and name he*) 1.8 0 1.5
! {m, 0.78, 9, 3.0} {DJW removed}
!R assign (segid="sbm1" and resid 58 and name hn) (segid="sbm1" and resid 57 and name hn) 1.8 0 ?
!R assign (segid="sbm2" and resid 58 and name hn) (segid="sbm2" and resid 57 and name hn) 1.8 0 ?
! {s, 8.2, ?, 0}
!assign (segid="sbm1" and resid 58 and name hb*) (segid="sbm1" and resid 57 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 58 and name hb*) (segid="sbm2" and resid 57 and name hn) 1.8 0 4.2
! {vw, 2.13, 2, 1.0, amb}
!NOTES 3D NOESY: noesy100- 256 ~121 37
! E58 NN (hn39) 8.27ppm, (>10/2), ~123 ovlps hn19
! V56 beta-N-1 (hn80) 2.33ppm, (10/2), ovlps hb2 in H and C
!Glu 58
!SEQ
assign (segid="sbm1" and resid 57 and name hn) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 57 and name hn) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.1
! {s?, 8.3, >10?, 0, amb}
assign (segid="sbm1" and resid 57 and name ha) (segid="sbm1" and resid 58 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 57 and name ha) (segid="sbm2" and resid 58 and name hn) 1.8 0 2.4
! {mw, 4.03, 15?, 0, amb}
assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.1
! {s, 2.33, 10 ovlps 58hg1/2, 1.0, amb}
!amb assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 58 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 58 and name hn) 1.8 0 3.2
! {w?, 1.89, 8&1, 1.0} viol for med asbd9
assign (segid="sbm1" and resid 57 and name hg*) (segid="sbm1" and resid 58 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 57 and name hg*) (segid="sbm2" and resid 58 and name hn) 1.8 0 4.2
! {w, 2.87, 5, 1.0, amb}
!R assign (segid="sbm1" and resid 59 and name hn) (segid="sbm1" and resid 58 and name hn) 1.8 0 ?
!R assign (segid="sbm2" and resid 59 and name hn) (segid="sbm2" and resid 58 and name hn) 1.8 0 ?
! {?, 8.04, 12?, 0}
!NOTES 3D NOESY: noesy100- 260 123 33
!NOTES 4D CN
! M57 NN-1 (hn19) 8.30ppm, (), could ovlp hn39
! T59 NN (hn18) 8.04ppm, (12), 132 could ovlp nn-2[80]
!Thr 59
!SEQ
assign (segid="sbm1" and resid 58 and name hn) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 58 and name hn) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.1
! {s, 8.27, ~16, 0, amb}
assign (segid="sbm1" and resid 58 and name ha) (segid="sbm1" and resid 59 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 58 and name ha) (segid="sbm2" and resid 59 and name hn) 1.8 0 2.4
! {mw?, 4.04, 15ovlp59hb/9, 0, ncn}
assign (segid="sbm1" and resid 58 and name hb*) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 58 and name hb*) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.1
! {s, 4.42, 10, 1}
assign (segid="sbm1" and resid 60 and name hn) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 60 and name hn) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.1
! {s, 7.82, 13, 0}
!SD? assign (segid="sbm1" and resid 60 and name ha) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 60 and name ha) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
! {vw, 3.85, 9*, 0, amb}
!assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
! {vw?, 1.70, 9 ovlp?, 1.0} 60hg also @ 1.70, and 55hd* and 33hb2 @ 1.65 ??
!amb assign (segid="sbm1" and resid 60 and name hg) (segid="sbm1" and resid 59 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 60 and name hg) (segid="sbm2" and resid 59 and name hn) 1.8 0 3.2
! {w?, 1.70, 9 ovlp?, 0} 60hb1 also @ 1.70, and 55hd* and 33hb2 @ 1.65 ??
!assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
! {vw, 0.39, 6*, 2.9, amb}
!RS assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
! {vw, 0.07, 8*, 2.9, amb}
!NOTES 3D NOESY: noesy100- 281 132 37
! NN-1 (hn39) 8.2ppm, (14), 123 could ovlp nn-2[19]
! NN-2 (hn19) 8.3ppm, (14/2), could ovlp nn-1[39]
!Leu 60
!SEQ
!R assign (segid="sbm1" and resid 59 and name hn) (segid="sbm1" and resid 60 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 59 and name hn) (segid="sbm2" and resid 60 and name hn) 1.8 0 1.1
! {s?, 8.04, 8, 0}
assign (segid="sbm1" and resid 59 and name ha) (segid="sbm1" and resid 60 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 59 and name ha) (segid="sbm2" and resid 60 and name hn) 1.8 0 3.2
! {w, 4.42, 3, 0, cn}
assign (segid="sbm1" and resid 59 and name hb) (segid="sbm1" and resid 60 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 59 and name hb) (segid="sbm2" and resid 60 and name hn) 1.8 0 1.7
! {m, 3.98, 8 ovlp 57ha/~7, 0, ncn}
assign (segid="sbm1" and resid 59 and name hg2*) (segid="sbm1" and resid 60 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 59 and name hg2*) (segid="sbm2" and resid 60 and name hn) 1.8 0 3.2
! {m, 1.37, 7, 1.5, ncn}
!R assign (segid="sbm1" and resid 61 and name hn) (segid="sbm1" and resid 60 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 61 and name hn) (segid="sbm2" and resid 60 and name hn) 1.8 0 1.1
! {s, 7.7, 11, 0}
!assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
! {vw, 2.65, 8*, 1.0, amb}
!NOTES 3D NOESY: noesy100- 298 140 29
! D61 NN (hn20) 7.7ppm, (11), ovlps L60 hn[68]
!Asp 61
!SEQ
assign (segid="sbm1" and resid 60 and name hn) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 60 and name hn) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.1
! {s, 7.8, 25?, 0, amb}
assign (segid="sbm1" and resid 60 and name ha) (segid="sbm1" and resid 61 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 60 and name ha) (segid="sbm2" and resid 61 and name hn) 1.8 0 3.2
! {w, 3.85, 3, 0, ncn}
assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.1
! {s, 1.67, 12ovlp, 1.0} 33hb2 at 1.65, 60hg at 1.70
!RS assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.7
! {m, 1.24, 8, 1.0, n}
!assign (segid="sbm1" and resid 60 and name hg) (segid="sbm1" and resid 61 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 60 and name hg) (segid="sbm2" and resid 61 and name hn) 1.8 0 3.2
! {w, 1.67, 12ovlp, 0, amb} 33hb2 at 1.65, 60hb1 at 1.70
!assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
! {w, 0.39, 4, 2.9, n} {DJW removed}
!RS assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 61 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 61 and name hn) 1.8 0 3.2
! {vw, 0.07, 2, 2.9, n}
!R assign (segid="sbm1" and resid 62 and name hn) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 62 and name hn) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.1
! {s, 7.8, 25?, 0}
!NOTES 3D NOESY: noesy100- 304 142 36
! NN-1 (hn68) 7.81ppm, (25/3), could ovlp D61 hn20
! NN (hn53) 7.78ppm, (25/3), could ovlp D61 hn20
!Glu 62
!SEQ
assign (segid="sbm1" and resid 61 and name hn) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 61 and name hn) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.1
! {s?, 7.7, ?ovlps own}
assign (segid="sbm1" and resid 61 and name ha) (segid="sbm1" and resid 62 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 61 and name ha) (segid="sbm2" and resid 62 and name hn) 1.8 0 3.2
! {w, 4.39, 4}
assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.7
! {s, 2.66, >10/8?, ncn, amb}
assign (segid="sbm1" and resid 63 and name hn) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 63 and name hn) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.1
! {s, 7.22, 11}
!NOTES 3D NOESY: noesy100- 301 141 32
! NN-1 (hn20) 7.74ppm, (), ovlps E62 hn53
! NN-2 (hn68) 7.81ppm, (), ovlps E62 hn53
!Asp 63
!SEQ
!R assign (segid="sbm1" and resid 62 and name hn) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 62 and name hn) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.1
! {s, 7.78, 14?, 0}
assign (segid="sbm1" and resid 62 and name ha) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 62 and name ha) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.2
! {m?, 4.12, 12/8, 0} G66ha1 at 4.12 also
assign (segid="sbm1" and resid 62 and name hb*) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 62 and name hb*) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.7
! {m?, 2.11, 12/8, 0}
assign (segid="sbm1" and resid 62 and name hg*) (segid="sbm1" and resid 63 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 62 and name hg*) (segid="sbm2" and resid 63 and name hn) 1.8 0 3.2
! {w, 2.35, 4, 1.0, ncn}
!R assign (segid="sbm1" and resid 64 and name hn) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.5
!R assign (segid="sbm2" and resid 64 and name hn) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.5
! {m, 7.93, 7, 0}
!NOTES 3D NOESY: noesy100- 350 162 34
! E62 NN-1 (hn53) 7.79ppm, (14/2), 141 could ovlp nn-2[20]
! D61 NN-2 (hn20) 7.74ppm, (14/2), 141 could ovlp nn-1[53]
!Gly 64
!SEQ
assign (segid="sbm1" and resid 63 and name hn) (segid="sbm1" and resid 64 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 63 and name hn) (segid="sbm2" and resid 64 and name hn) 1.8 0 1.7
! {m, 7.21, 8}{made weak for test DJW}
assign (segid="sbm1" and resid 63 and name ha) (segid="sbm1" and resid 64 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 63 and name ha) (segid="sbm2" and resid 64 and name hn) 1.8 0 1.7
! {m, 5.02, 10} viol as s 971205 {Made weak for test; DJW}
assign (segid="sbm1" and resid 63 and name hb*) (segid="sbm1" and resid 64 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 63 and name hb*) (segid="sbm2" and resid 64 and name hn) 1.8 0 3.2
! {w, 2.57, 3, ncn}
!R assign (segid="sbm1" and resid 65 and name hn) (segid="sbm1" and resid 64 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 65 and name hn) (segid="sbm2" and resid 64 and name hn) 1.8 0 1.7
! {m, 8.12, 7}
!NOTES 3D NOESY: noesy100- 290 136 49
! G66 NN+2 (hn4) 8.09ppm, (), could ovlp nn
!Asp 65
!SEQ
assign (segid="sbm1" and resid 64 and name hn) (segid="sbm1" and resid 65 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 64 and name hn) (segid="sbm2" and resid 65 and name hn) 1.8 0 1.7
! {m, 7.93, 8}{made weak for test DJW}
assign (segid="sbm1" and resid 64 and name ha*) (segid="sbm1" and resid 65 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 64 and name ha*) (segid="sbm2" and resid 65 and name hn) 1.8 0 1.2
! {s, 3.93, 10{made med for test DJW}
!amb assign (segid="sbm1" and resid 66 and name hn) (segid="sbm1" and resid 65 and name hn) 1.8 0 1.1
!amb assign (segid="sbm2" and resid 66 and name hn) (segid="sbm2" and resid 65 and name hn) 1.8 0 1.1
! {?, 8.0, 24?, 0} ovlps own at 8.09
!NOTES 3D NOESY: noesy100- 274 129 38
! NN (hn4) 8.09ppm, (24/2), could ovlp hn16
!Gly 66
!SEQ
assign (segid="sbm1" and resid 65 and name hn) (segid="sbm1" and resid 66 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 65 and name hn) (segid="sbm2" and resid 66 and name hn) 1.8 0 3.2
! {w?, 8.09, ?, amb} ovlp at 8.09
assign (segid="sbm1" and resid 65 and name ha) (segid="sbm1" and resid 66 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 65 and name ha) (segid="sbm2" and resid 66 and name hn) 1.8 0 3.2
! {w, 4.88, 4}
assign (segid="sbm1" and resid 65 and name hb*) (segid="sbm1" and resid 66 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 65 and name hb*) (segid="sbm2" and resid 66 and name hn) 1.8 0 1.7
! {w, 2.81, 6}
!RS assign (segid="sbm1" and resid 65 and name hb*) (segid="sbm1" and resid 66 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 65 and name hb*) (segid="sbm2" and resid 66 and name hn) 1.8 0 3.2
! {w, 2.60, 6}
!R assign (segid="sbm1" and resid 67 and name hn) (segid="sbm1" and resid 66 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 67 and name hn) (segid="sbm2" and resid 66 and name hn) 1.8 0 3.2
! {w, 8.50, 4}
!NOTES 3D NOESY: noesy100- 274 129 47
! D65 NN-1 (hn16) 8.09ppm, (), ovlps hn4
!Glu 67
!SEQ
assign (segid="sbm1" and resid 66 and name hn) (segid="sbm1" and resid 67 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 66 and name hn) (segid="sbm2" and resid 67 and name hn) 1.8 0 3.2
! {w, 8.11, 6} amb b/c 65hn also at 8.09 but it looks too far {made weak for test DJW}
assign (segid="sbm1" and resid 66 and name ha*) (segid="sbm1" and resid 67 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 66 and name ha*) (segid="sbm2" and resid 67 and name hn) 1.8 0 1.2
! {s, 4.15, 14}{made med for test DJW}
!RS assign (segid="sbm1" and resid 66 and name ha*) (segid="sbm1" and resid 67 and name hn) 1.8 0 1.1
!RS assign (segid="sbm2" and resid 66 and name ha*) (segid="sbm2" and resid 67 and name hn) 1.8 0 1.1
! {s, 3.88, 13}
assign (segid="sbm1" and resid 68 and name hn) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 68 and name hn) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
! {vw, 9.40, 1}
!assign (segid="sbm1" and resid 68 and name hg*) (segid="sbm1" and resid 67 and name ha) 1.8 0 3.2
!assign (segid="sbm2" and resid 68 and name hg*) (segid="sbm2" and resid 67 and name ha) 1.8 0 3.2
!assign (segid="sbm1" and resid 68 and name ha) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 68 and name ha) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
! {vw, 5.18, 4*, amb}
!NOTES 3D NOESY: noesy100- 241 115 33
! D65 NN-2 (hn16) 8.09ppm, (), could ovlp nn-1
!Cys 68
!SEQ
assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 68 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 68 and name hn) 1.8 0 1.1
! {s, 5.07, 15}
assign (segid="sbm1" and resid 67 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 67 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 1.7
! {m, 1.99, 9}
assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 68 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 68 and name ha) 1.8 0 2.4
assign (segid="sbm1" and resid 67 and name hg*) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 67 and name hg*) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
! {w, 2.35, 5/3, cn}
!R assign (segid="sbm1" and resid 67 and name hg*) (segid="sbm1" and resid 68 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 67 and name hg*) (segid="sbm2" and resid 68 and name hn) 1.8 0 3.2
! {w, 1.96, 9ovlp/2, cn}
!R assign (segid="sbm1" and resid 69 and name hn) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 69 and name hn) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
! {vw, 8.60, *}
!NOTES 3D NOESY: noesy100- 164 82 31
! X/Y= R20hg1,hg2 not in 4D NOESY, also observed for G66
!NOTES 4D CN
! K26ha 4 ctrs in 4D 9* in 3D go with 2
! K28ha 6ctrs in 4D 3 in 3D go with 4
!Asp 69
!SEQ
assign (segid="sbm1" and resid 68 and name hn) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 68 and name hn) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
! {vw, 9.39, 5*, 0}
assign (segid="sbm1" and resid 68 and name ha) (segid="sbm1" and resid 69 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 68 and name ha) (segid="sbm2" and resid 69 and name hn) 1.8 0 1.1
! {s, 5.18, 18}
assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 3.2
! {m/w sd?, 3.11, 8}
!amb/R assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 3.2
! {w, 2.79, 10ov?} 68hb2 at 2.84
!R assign (segid="sbm1" and resid 70 and name hn) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 70 and name hn) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
! {vw, 9.18, 5*, 0}
!NOTES 3D NOESY: noesy100- 233 111 27
!Phe 70
!SEQ
assign (segid="sbm1" and resid 69 and name hn) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 69 and name hn) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
! {vw, 8.61, 4*}
assign (segid="sbm1" and resid 69 and name ha) (segid="sbm1" and resid 70 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 69 and name ha) (segid="sbm2" and resid 70 and name hn) 1.8 0 1.1
! {s, 5.34, 7} strong relative to others
assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 70 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 70 and name hn) 1.8 0 1.7
! {m/s, 3.55, 9} strong relative to others
!RS assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 70 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 70 and name hn) 1.8 0 1.7
! {m, 2.73, 8}
!R assign (segid="sbm1" and resid 71 and name hn) (segid="sbm1" and resid 70 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 71 and name hn) (segid="sbm2" and resid 70 and name hn) 1.8 0 3.2
! {w, 7.95, 4}
!NOTES 3D NOESY: noesy100- 181 89 32
!Gln 71
!SEQ
assign (segid="sbm1" and resid 70 and name hn) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 70 and name hn) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.1
! {s?, 9.20, 7, 0}
assign (segid="sbm1" and resid 70 and name ha) (segid="sbm1" and resid 71 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 70 and name ha) (segid="sbm2" and resid 71 and name hn) 1.8 0 2.4
! {mw, 3.39, 4, 0, amb}
assign (segid="sbm1" and resid 69 and name ha) (segid="sbm1" and resid 71 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 69 and name ha) (segid="sbm2" and resid 71 and name hn) 1.8 0 3.2
assign (segid="sbm1" and resid 70 and name hb*) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 70 and name hb*) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.1
! {s, 2.57, 10, 1}
assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm1" and resid 71 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm2" and resid 71 and name hn) 1.8 0 2.4
! {w, 6.32, 5, 2.4, amb}
!R assign (segid="sbm1" and resid 72 and name hn) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 72 and name hn) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.1
! {s, 8.36, 14, 0}
!amb/SD? assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 71 and name hn) 1.8 0 3.2
!amb/SD? assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 71 and name hn) 1.8 0 3.2
! {w, 3.98, 5/5, 0, ncn} 3.98/59.3 fm 3D/4D: 20ha, 88ha, 5ha, 72ha
!NOTES 3D NOESY: noesy100- 288 135 35
! D69 NN-2 (hn78) 8.58ppm, (4/2), 110 could ovlp nn+2
! F73 NN+2 (hn72) 8.62ppm, (4/2), 110 could ovlp nn-2
!Glu 72
!close to Q16 in 1H and 15N
!SEQ
assign (segid="sbm1" and resid 71 and name hn) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 71 and name hn) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.1
! {s, 7.94, 12, 0}
assign (segid="sbm1" and resid 71 and name ha) (segid="sbm1" and resid 72 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 71 and name ha) (segid="sbm2" and resid 72 and name hn) 1.8 0 2.4
! {mw, 3.55, 6, 0}
assign (segid="sbm1" and resid 71 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 71 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.1
! {s, 2.13, 17, 1}
!R assign (segid="sbm1" and resid 73 and name hn) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 73 and name hn) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.1
! {s, 8.63, 11, 0}
!assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
! {vw, 3.33, ~10*, 1.0, amb}
!NOTES 3D NOESY: noesy100- 254 121 28
! M74 NN+2 (hn32) 8.00ppm, () could ovlp nn-1
!Phe 73
!SEQ
assign (segid="sbm1" and resid 72 and name hn) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 72 and name hn) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.1
! {s, 8.36, 11, 0}
assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.7
! {mw, 4.01, 5, 0}
assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.7
! {m?, 2.34, 9ov, 1.0}
!RS assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 3.2
! {w, 2.11, 6ov, 1.0}
!assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
! {vw, 2.49, 1, 1.0, amb}
!amb assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 73 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 73 and name hn) 1.8 0 3.2
! {w, 2.34, 9ov, 1.0, amb}
!R assign (segid="sbm1" and resid 74 and name hn) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 74 and name hn) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.1
! {s?, 8.01, 8, 0}
!NOTES 3D NOESY: noesy100- 229 110 29
! Q71 NN-2 (hn28) 7.93ppm, (), could ovlp nn
!NOTES 4D CN: close to O1 in D1 so intensity greatly attenuated
!Met 74
!SEQ
assign (segid="sbm1" and resid 73 and name hn) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 73 and name hn) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.1
! {s?, 8.63, 9, 0}
assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
! {vw, 4.39, 6*, 0}
assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.7
! {m, 3.33, 8, 1.0}
!RS assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 74 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 74 and name hn) 1.8 0 3.2
! {w, 3.22, 6, 1.0}
assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 74 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 74 and name hn) 1.8 0 3.2
! {m, 6.92, 9, 2.4, amb}
!amb/art? assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 74 and name he*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 74 and name he*) 1.8 0 4.2
! {vw, 6.88, 1*, 4.4}
!amb assign (segid="sbm1" and resid 73/14 and name he*) (segid="sbm1" and resid 74 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 73/14 and name he*) (segid="sbm2" and resid 74 and name hn) 1.8 0 3.2
! {w, 7.11, 3, 2.4, amb}
assign (segid="sbm1" and resid 75 and name hn) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 75 and name hn) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.1
! {s?, 7.87, 10, 0}
!assign (segid="sbm1" and resid 75 and name ha) (segid="sbm1" and resid 74 and name he*) 1.8 0 4.2
!assign (segid="sbm2" and resid 75 and name ha) (segid="sbm2" and resid 74 and name he*) 1.8 0 4.2
! {vw, 3.90, 2, 1.5, wk cfilt 3.99} think cfilt for S78hb* b/c 75ha looks closer as intra
!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
! {vw, 1.24, 10*, 1.5, amb} 27hb2 1.26 and 32hd1* 1.21 possible
!NOTES 3D NOESY: noesy100- 282 133 34
! F76 NN+2 (hn23) 7.99ppm, (), could ovlp M74 hn32
!Ala 75
!SEQ
!R assign (segid="sbm1" and resid 74 and name hn) (segid="sbm1" and resid 75 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 74 and name hn) (segid="sbm2" and resid 75 and name hn) 1.8 0 1.1
! {s?, 8.0, 14ov, 0}
assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 75 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 75 and name hn) 1.8 0 2.4
! {mw, 3.68, 6, 0}
assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 1.1
! {s?, 1.67, 9, 1.0}
!RS assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 1.1
!RS assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 1.1
! {s?, 1.48, 8, 1.0}
!assign (segid="sbm1" and resid 74 and name hg*) (segid="sbm1" and resid 75 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 74 and name hg*) (segid="sbm2" and resid 75 and name hn) 1.8 0 3.2
! {w, 1.94, 1, 1.0, amb}
!R assign (segid="sbm1" and resid 76 and name hn) (segid="sbm1" and resid 75 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 76 and name hn) (segid="sbm2" and resid 75 and name hn) 1.8 0 1.1
! {s?, 7.9, 14ov, 0}
!assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
! {vw, 3.06, 8*, 1.0, amb}
!SD? assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
! {vw, 2.81, 6*, 1.0, amb}
!NOTES 3D NOESY: noesy100- 294 138 22
! M74 NN-1 (hn32) 8.00ppm, (14/2), 133 ovlps nn
! F76 NN (hn23) 7.99ppm, (14/2), 133 ovlps nn-1
!Phe 76
!SEQ
assign (segid="sbm1" and resid 75 and name hn) (segid="sbm1" and resid 76 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 75 and name hn) (segid="sbm2" and resid 76 and name hn) 1.8 0 1.1
! {s, 7.87, 13, 0}
assign (segid="sbm1" and resid 75 and name ha) (segid="sbm1" and resid 76 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 75 and name ha) (segid="sbm2" and resid 76 and name hn) 1.8 0 2.4
! {mw, 4.01, 8ov, 0, amb}
assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 76 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 76 and name hn) 1.8 0 1.1
! {s, 1.24, 15, 1}
!R assign (segid="sbm1" and resid 77 and name hn) (segid="sbm1" and resid 76 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 77 and name hn) (segid="sbm2" and resid 76 and name hn) 1.8 0 1.1
! {s, 8.47, 11, 0}
!SD? assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 76 and name hn) 1.8 0 3.2
!SD? assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 76 and name hn) 1.8 0 3.2
! {w, 0.48, 3, 1.5, ncn}
!amb assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 76 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 76 and name hn) 1.8 0 4.2
! {vw, 0.80, 2ov, 1.5, ncn} 77hg1 at 0.78, 56hg2* at 0.83, could be both?, 77hg1* looks too far
!NOTES 3D NOESY: noesy100- 283 133 35
! ha vw in 3D NOESY and 10 ctrs in 4D go with 5 ctrs
!Val 77
!SEQ
assign (segid="sbm1" and resid 76 and name hn) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 76 and name hn) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.1
! {s, 8.01, 11, 0}
assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
! {vw, 4.34, 6*, 0}
assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.7
! {m, 3.06, 9, 1.0}
!RS assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.7
! {m, 2.81, 7ov?, 1.0}
assign (segid="sbm1" and resid 76 and name hd*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name hd*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
! {w, 7.30, 2, 2.4, amb}
!R assign (segid="sbm1" and resid 78 and name hn) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 78 and name hn) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.1
! {s, 8.63, 10, 0}
!NOTES 3D NOESY: noesy100- 244 116 35
! A75 NN-2 (hn87) 7.8ppm, (5/2), 139 could ovlp nn+2
! M79 NN+2 (hn79) 7.8ppm, (5/2), 139 could ovlp nn-2
!Ser 78
!SEQ
assign (segid="sbm1" and resid 77 and name hn) (segid="sbm1" and resid 78 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 77 and name hn) (segid="sbm2" and resid 78 and name hn) 1.8 0 1.1
! {s?, 8.47, 10, 0}
assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 78 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 78 and name hn) 1.8 0 2.4
! {mw, 3.41, 6, 0}
assign (segid="sbm1" and resid 77 and name hb) (segid="sbm1" and resid 78 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 77 and name hb) (segid="sbm2" and resid 78 and name hn) 1.8 0 1.1
! {s, 1.73, 10ov?, 0}
assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
! {m, 0.77, 8, 1.5, amb}
assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
! {w, 0.48, 7, 1.5, ncn}
assign (segid="sbm1" and resid 79 and name hn) (segid="sbm1" and resid 78 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 79 and name hn) (segid="sbm2" and resid 78 and name hn) 1.8 0 1.1
! {s, 7.83, 12ov, 0}
!amb assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
! {w, 2.35, 4, 1.0, amb}
!NOTES 3D NOESY: noesy100- 228 109 32
! M79 NN (hn79) 7.85ppm, (12), 139 could ovlp nn+2
!Met 79
!SEQ
assign (segid="sbm1" and resid 78 and name hn) (segid="sbm1" and resid 79 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 78 and name hn) (segid="sbm2" and resid 79 and name hn) 1.8 0 1.1
! {s, 8.6, 10, 0}
assign (segid="sbm1" and resid 78 and name ha) (segid="sbm1" and resid 79 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 78 and name ha) (segid="sbm2" and resid 79 and name hn) 1.8 0 2.4
! {mw, 3.63, 6, 0}
assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
! {w, 3.93, 4, 1, cn}
assign (segid="sbm1" and resid 80 and name hn) (segid="sbm1" and resid 79 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 80 and name hn) (segid="sbm2" and resid 79 and name hn) 1.8 0 1.1
! {s?, 7.8, ?, 0}
!assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
! {vw, 1.10, 3, 1.5, amb} vw b/c some SD?
!NOTES 3D NOESY: noesy100- 297 139 27
! V80 NN (hn22) 7.80ppm, (25/2), ~139 could ovlp M79 hn79
!Val 80
!SEQ
assign (segid="sbm1" and resid 79 and name hn) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 79 and name hn) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.1
! {s?, 7.8, 22?, 0, amb}
assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 80 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 80 and name hn) 1.8 0 2.4
! {mw, 3.93, 6, 0}
assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 80 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 80 and name hn) 1.8 0 3.2
! {w?, 2.22, 9&6, 1.0} viol for med asbd9
assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.7
! {m, 1.92ov, 9&7, 1.0}
assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 3.2
! {w, 2, 1.85, 2.5}
assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 80 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 80 and name hn) 1.8 0 4.2
! {w, 2.53, 2/4, 1.0, cn}
!assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 4.2
!assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 4.2
! {vw, 2, 2.49, 3.5}
assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 80 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 80 and name hn) 1.8 0 4.2
! {w, 2.28, 4/4, 1.0, cn}
!assign (segid="sbm1" and resid 79 and name he*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 4.2
!assign (segid="sbm2" and resid 79 and name he*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 4.2
! {vw, 1.85, 2, 3.0}
assign (segid="sbm1" and resid 81 and name hn) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 81 and name hn) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.7
! {m?, 8.17, 6, 0}
!assign (segid="sbm1" and resid 81 and name hb) (segid="sbm1" and resid 80 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 81 and name hb) (segid="sbm2" and resid 80 and name hn) 1.8 0 4.2
! {vw, 4.28, 5*ov, 0, amb}
!NOTES 3D NOESY: noesy100- 298 139 36
! M79 NN-1 (hn79) ppm, (22/2), ~139 ovlps V80 hn22
! T81 NN+2 (hn) ppm, (), could ovlp hn22
!NOTES 4D CN: M79 an-1 could also be R20, F88
!Thr 81
!SEQ
assign (segid="sbm1" and resid 80 and name hn) (segid="sbm1" and resid 81 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 80 and name hn) (segid="sbm2" and resid 81 and name hn) 1.8 0 1.1
! {s?, 7.8, ~18, 0}
assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 81 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 81 and name hn) 1.8 0 2.4
! {mw, 3.39, 6ov, 0, amb}
assign (segid="sbm1" and resid 80 and name hb) (segid="sbm1" and resid 81 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 80 and name hb) (segid="sbm2" and resid 81 and name hn) 1.8 0 1.7
! {m, 2.05, 10, 0}
assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 81 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 81 and name hn) 1.8 0 3.2
! {m?, 0.94, 8ov, 1.5, amb}
assign (segid="sbm1" and resid 82 and name hn) (segid="sbm1" and resid 81 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 82 and name hn) (segid="sbm2" and resid 81 and name hn) 1.8 0 1.1
! {s?, 7.8?, ~18, 0}
!NOTES 3D NOESY: noesy100- ~270 ~127 38
! V80 NN-1 (hn22) 7.80ppm, (10/3), ~139 could ovlp nn and nn-2
! T82 NN (hn111) 7.87ppm, (10/3), ~139 could ovlp nn-1/-2
! M79 NN-2 (hn79) 7.83ppm, (10/3), ~139 could ovlp nn and nn-1
!NOTES 4D CN
! V80 aN-1 (hn22) and V77 aN-4 (hn29) 3.4ppm, ovlp @ C=67.23; could also be I11 or V53
! S78an-3 could also be S41ha,hb or I47hb
!Thr 82
!SEQ
assign (segid="sbm1" and resid 81 and name hn) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 81 and name hn) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
! {vw, 8.13, 8*, 0}
assign (segid="sbm1" and resid 81 and name hb) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 81 and name hb) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
! {w, 4.28, 4*, 0}
assign (segid="sbm1" and resid 81 and name ha) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 81 and name ha) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
! {w, 3.66, 4*, 0}
!assign (segid="sbm1" and resid 81 and name hg2*) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 81 and name hg2*) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
! {w, 1.02, 8*, 1.5, amb}
assign (segid="sbm1" and resid 83 and name hn) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 83 and name hn) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
! {w, 7.27, 3, 0}
!NOTES 3D NOESY: noesy100- 293 137 45
! there was some uncertainty about the assignment of ha and hb however a unique
! noe was observed for A83 to 3.79,68.38 consistent with the current
! assignment of the ha and hb for T82
! M79 aN-3 (hn79) 3.96ppm, vw(9), ~282 could ovlp an-4; strgr at 8.6ppm
! S78 aN-4 (hn49) 3.96ppm, vw(9), ~282 could ovlp an-3; strgr at 8.6ppm
!vw pk 100ms NOESY looks like two peaks 7.88/7.86
!Ala 83
!SEQ
assign (segid="sbm1" and resid 82 and name hn) (segid="sbm1" and resid 83 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 82 and name hn) (segid="sbm2" and resid 83 and name hn) 1.8 0 1.1
! {s?, 7.90, 8}
assign (segid="sbm1" and resid 82 and name ha) (segid="sbm1" and resid 83 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 82 and name ha) (segid="sbm2" and resid 83 and name hn) 1.8 0 2.4
! {w, 3.30, 4}
assign (segid="sbm1" and resid 82 and name hb) (segid="sbm1" and resid 83 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 82 and name hb) (segid="sbm2" and resid 83 and name hn) 1.8 0 3.2
! {w, 3.77, 4}
assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
! {w, 0.59, 3}
!R assign (segid="sbm1" and resid 84 and name hn) (segid="sbm1" and resid 83 and name hn) 1.8 0 1.5
!R assign (segid="sbm2" and resid 84 and name hn) (segid="sbm2" and resid 83 and name hn) 1.8 0 1.5
! {m, 7.52, 9}
!assign (segid="sbm1" and resid 84 and name hb*) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 84 and name hb*) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
! {vw, 2.73, 4*, amb}
!NOTES 3D NOESY: noesy100- 347 160 29
! ha dispersive in 3D NOESY; hb 17 ctrs in both expts so 9 ctrs used for ha
!Cys 84
!SEQ
assign (segid="sbm1" and resid 83 and name hn) (segid="sbm1" and resid 84 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 83 and name hn) (segid="sbm2" and resid 84 and name hn) 1.8 0 1.7
! {s, 7.25, 7} strong relative to others
assign (segid="sbm1" and resid 83 and name ha) (segid="sbm1" and resid 84 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 83 and name ha) (segid="sbm2" and resid 84 and name hn) 1.8 0 3.2
! {w, 4.48, 1, amb}
assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 84 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 84 and name hn) 1.8 0 3.2
! {w, 1.62, 4}
!NOTES 3D NOESY: noesy100- 325 151 37
!His 85?
!SEQ
!assign (segid="sbm1" and resid 86 and name hn) (segid="sbm1" and resid 85 and name hn)
!assign (segid="sbm2" and resid 86 and name hn) (segid="sbm2" and resid 85 and name hn)
! ??NN (hn107) 8.0ppm, vw(), braod peak
!assign (segid="sbm1" and resid 84 and name ha) (segid="sbm1" and resid 85 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 84 and name ha) (segid="sbm2" and resid 85 and name hn) 1.8 0 4.2
! alpha-N-1 (hn110) 4.7ppm, (), ~255, dispersive in 100ms and 200ms strgr,
!assign (segid="sbm1" and resid 84 and name hb*) (segid="sbm1" and resid 85 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 84 and name hb*) (segid="sbm2" and resid 85 and name hn) 1.8 0 4.2
! beta1-N-1 (hn110) 3.00ppm, vw(), 317, centered more at 254
!assign (segid="sbm1" and resid 84and name hb*) (segid="sbm1" and resid 85 and name hn)
!assign (segid="sbm2" and resid 84and name hb*) (segid="sbm2" and resid 85 and name hn)
! beta2-N-1 (hn110) 2.7ppm, (), could ovlp another peak
!(nh- 8.35ppm) hn119
! seems to be multiple 8.35, 8.34, 8.33
! nn region differs a little between 100 and 200 ms
!
!noesy100- ~254 ~121 48
!alpha?- 3.68 ppm () ~292 ovlps has[3], could be 3.8 instead
!beta1- 2.16 ppm () 348 ovlps peak from G22(hn3)
!beta2- 1.89 ppm () 358 ovlps peak from G22
!Glu 86?
!INTRA
!SEQ
!assign (segid="sbm1" and resid 85 and name hb) (segid="sbm1" and resid 86 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 85 and name hb) (segid="sbm2" and resid 86 and name hn) 1.8 0 4.2
! beta1-N-1 (hn119) 2.2ppm, (), could ovlp beta1
!assign (segid="sbm1" and resid 85 and name hb) (segid="sbm1" and resid 86 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 85 and name hb) (segid="sbm2" and resid 86 and name hn) 1.8 0 3.2
! beta2-N-1 (hn119) ppm, (4/2), could ovlp beta2
!(nh- 8.01ppm) hn107 dispersive amide in 100ms close to E91 in 1H and 15N
!noesy100- 281 ~132 20
!alpha- 4.36 ppm () missing in NOESY, present in TOCSY
!beta1- 2.22 ppm vw(8) 346 close to negative peak
!beta2- 1.86 ppm (4) 359
!gamma1- 2.57 ppm vw(9) 340
!gamma2- 2.38 ppm vw(6) 333 close to negative peak
!Phe 87
!SEQ
!assign (segid="sbm1" and resid 86 and name hn) (segid="sbm1" and resid 87 and name hn)
!assign (segid="sbm2" and resid 86 and name hn) (segid="sbm2" and resid 87 and name hn)
! ?? NN-1 (hn) 8.01ppm, (), negative peak at 8.01
!assign (segid="sbm1" and resid 86 and name hb) (segid="sbm1" and resid 87 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 86 and name hb) (segid="sbm2" and resid 87 and name hn) 1.8 0 4.2
! beta-N-1 (hn107) 2.19ppm, vw(3), ~347, close to negative peak
!assign (segid="sbm1" and resid 86 and name hb) (segid="sbm1" and resid 87 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 86 and name hb) (segid="sbm2" and resid 87 and name hn) 1.8 0 4.2
! beta-N-1 (hn107) 1.84ppm, (), could ovlp beta2
!assign (segid="sbm1" and resid 88 and name hn) (segid="sbm1" and resid 87 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 88 and name hn) (segid="sbm2" and resid 87 and name hn) 1.8 0 4.2
! NN (hn5) 7.49ppm, vw(3), ~152
!(nh- 8.61ppm) hn122
!noesy100- 229 ~109 25
!alpha- 3.96 ppm (4) 282
!beta1- 2.00 ppm (5) 354
!beta2- 1.86 ppm (5) 359 could ovpl b2n-1
!??in tocsy- 1.56 ppm (3)
!
!Phe 88
!SEQ
!amb assign (segid="sbm1" and resid 87 and name hn) (segid="sbm1" and resid 88 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 87 and name hn) (segid="sbm2" and resid 88 and name hn) 1.8 0 3.2
! {w?, 7.5, 6?}
assign (segid="sbm1" and resid 87 and name ha) (segid="sbm1" and resid 88 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 87 and name ha) (segid="sbm2" and resid 88 and name hn) 1.8 0 3.2
! {w, 3.98, 3, cn}
assign (segid="sbm1" and resid 87 and name hb*) (segid="sbm1" and resid 88 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 87 and name hb*) (segid="sbm2" and resid 88 and name hn) 1.8 0 3.2
! {w, 2.43, 3, ncn}
assign (segid="sbm1" and resid 87 and name hd*) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 87 and name hd*) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
! {vw, 6.10, 9*}
assign (segid="sbm1" and resid 87 and name he*) (segid="sbm1" and resid 88 and name he*) 1.8 0 3.5
assign (segid="sbm2" and resid 87 and name he*) (segid="sbm2" and resid 88 and name he*) 1.8 0 3.5
! {m, 6.50, ~10, 2Droe, amb}
!amb assign (segid="sbm1" and resid 87 and name hz) (segid="sbm1" and resid 88 and name he*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 87 and name hz) (segid="sbm2" and resid 88 and name he*) 1.8 0 1.5
! {m, 6.97, >10, 2Droe, amb}
!amb assign (segid="sbm1" and resid 89 and name hn) (segid="sbm1" and resid 88 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 89 and name hn) (segid="sbm2" and resid 88 and name hn) 1.8 0 1.7
! {m?, ~7.6, 9ov, amb}
!assign (segid="sbm1" and resid 89 and name ha) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 89 and name ha) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
! {vw, 4.20, ~12*, 0, amb}
!amb assign (segid="sbm1" and resid 89 and name hb*) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 89 and name hb*) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
! {vw, 1.81, 6*, 1.0, amb}
!assign (segid="sbm1" and resid 89 and name hb*) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 89 and name hb*) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
! {vw, 1.97, 9*, 1.0, amb}
!amb/SD assign (segid="sbm1" and resid 89 and name hg*) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
!amb/SD assign (segid="sbm2" and resid 89 and name hg*) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
! {vw, 2.16, 10*, 0, amb}
!NOTES 3D NOESY: noesy100- 329 ~153 40
! E89 NN (hn60) 7.57ppm, (~6), ~149 ovlps F88 hn5
!Glu 89
!SEQ
assign (segid="sbm1" and resid 88 and name hn) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 88 and name hn) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
! {w, 7.46, 6}
assign (segid="sbm1" and resid 88 and name ha) (segid="sbm1" and resid 89 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 88 and name ha) (segid="sbm2" and resid 89 and name hn) 1.8 0 1.7
! {m, 3.98, 10ov, amb}
assign (segid="sbm1" and resid 88 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 88 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
! {w, 3.30, 4}
!RS assign (segid="sbm1" and resid 88 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 88 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
! {w, 2.95, 4}
assign (segid="sbm1" and resid 88 and name hd*) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 88 and name hd*) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
! {w, 7.33, 6, amb}
assign (segid="sbm1" and resid 90 and name hn) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 90 and name hn) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
! {vw, 8.12, 2}
!amb assign (segid="sbm1" and resid 90 and name ha) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 90 and name ha) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
! {vw?, 3.98, 10ov}
!assign (segid="sbm1" and resid 90 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 90 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
! {vw, 3.14, 7*, amb}
!NOTES 3D NOESY: noesy100-320 149 31
!His 90
!SEQ
!R assign (segid="sbm1" and resid 89 and name hn) (segid="sbm1" and resid 90 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 89 and name hn) (segid="sbm2" and resid 90 and name hn) 1.8 0 4.2
! {vw, 7.57, 5*, 0}
assign (segid="sbm1" and resid 89 and name ha) (segid="sbm1" and resid 90 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 89 and name ha) (segid="sbm2" and resid 90 and name hn) 1.8 0 1.1
! {s, 4.17, 7, 0, ncn, amb}
!R assign (segid="sbm1" and resid 91 and name hn) (segid="sbm1" and resid 90 and name hn) 1.8 0 ?
!R assign (segid="sbm2" and resid 91 and name hn) (segid="sbm2" and resid 90 and name hn) 1.8 0 ?
! {?, 8.0, ?, 0}
!NOTES 3D NOESY: noesy100- 274 129 32
! ha dispersive in 3D, stronger in 4D E91 NN (hn90) ppm, (17/2), ~129 could ovlp H90 hn114
!Glu 91
!SEQ
!amb assign (segid="sbm1" and resid 90 and name hn) (segid="sbm1" and resid 91 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 90 and name hn) (segid="sbm2" and resid 91 and name hn) 1.8 0 3.2
! {w?, 8.09, ?, amb}
assign (segid="sbm1" and resid 90 and name ha) (segid="sbm1" and resid 91 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 90 and name ha) (segid="sbm2" and resid 91 and name hn) 1.8 0 1.1
! {s, 4.66, 6, cn} strong relative to other pks
assign (segid="sbm1" and resid 90 and name hb*) (segid="sbm1" and resid 91 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 90 and name hb*) (segid="sbm2" and resid 91 and name hn) 1.8 0 4.2
! {vw, 3.14, 6*}
!RS assign (segid="sbm1" and resid 90 and name hb*) (segid="sbm1" and resid 91 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 90 and name hb*) (segid="sbm2" and resid 91 and name hn) 1.8 0 4.2
! {vw, 3.06, 6*}
!NOTES 3D NOESY
! noesy100- 273 129 20
! H90 NN-1 (hn114) 8.0ppm, (), could ovlp E91 hn90
!NOTES 4D CN
! H90ha 13 ctrs in 4D close to H2O in 3D go with 6 ctrs
!Note 1: number in parentheses are number of contours seen at lvl=0.02 of NOESY-HMQC
! for weak peaks and at lvl=0.1 for others
! Nilges et al. Biopolymers 29, 813-822, (1990).
!note 2: Naming- upfield = > , downfield = <
! previous naming was downfield "1" and upfield "2"
! Two beta protons are named downfield beta proton, hb1,
! and upfield beta proton, hb2; if degenerate, then hb*.
! For CH3 protons the protons hb11,hb12,hb13 and hb21,hb22,hb23.
! If degenerate, use hb1* for the downfield and hb2* for the upfield.
! Gamma, delta, epsilon, and eta, protons were treated in a similar manner.
!note 3a: Pseudo-corrections - NOT USED as of noe10.tbl, swith to sum averaging - ACD 971126
! (a) CH3 groups add 1.0 A to the upper limit
! (b) CH2 group with degenerate protons add 1.0 A to the upper limit
! (c) degenerate CH3 groups for V, L add 1.7 A to the upper limit
! (d) aromatics add 2.3 A to the upper limit
!Conditions for 3D 100 ms NOESY-HSQC
!contour level = 0.1
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contour) = 1.8 0 0.9 (0 to 2.7 angstroms)
!strong noe (>10 contour) = 1.8 0 1.1 (0 to 2.9 angstroms for hn)
!medium noe (7-10 contours) = 1.8 0 1.5 (0 to 3.3 angstroms)
!medium noe (7-10 contours) = 1.8 0 1.7 (0 to 3.5 angstroms for hns)
!weak noe (3-6 countours) = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours) = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!residue (nh- ppm) arbitrary assignment
! (destination residue) (origin residue)
!assign (segid="sbm1" and resid and name hn) (segid="sbm1" and resid and name hn)
! {s-m-w, dest'n ppm, # contours,correction}
!order:
! intraresidue
! sequentials
! medium range
! long range ordered by dest'n ppm value
! notes about questions
!Definitions of codes for commenting out NOEs
! !I!: all intraresidue NOEs commented out
! !viol!: comment out b/c violation in xplor run(s)
! !R!: redundant; weaker of two removed, if equal # levels first appearing removed
! !amb!: ambiguous and may not necessarily be resolved from any NOESY spectra
!*******************************************************************************************
!**** DATA FROM 3D 13C-EDITED AND 4D 13C,13C-EDITED NOESY SPECTRA **************************
!*******************************************************************************************
!All parameters not mentioned here are same for the 13C-edited NOESY
!
!Conditions for 3D 13C-edited NOESY-HSQC
!contour level = 0.2
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contours) = 1.8 0 0.9 (0 to 2.7 angstroms)
!medium noe (7-10 contours) = 1.8 0 1.5 (0 to 3.3 angstroms)
!weak noe (3-6 countours) = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours) = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!*******************************************************************************************
!M = restraint not used b/c pk does not show for all of mulpiples (ie 3a,3b,3c not all show the peak)
!Ser 1a
!(nh-10.23; n= 121.93 ppm) hn104 no sidechain peaks in 3D TOCSY
!MED
assign (segid="sbm1" and resid 3 and name hn) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 3 and name hn) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
! {vw, 8.96/9, 4*, 0}, 3ahn 8.94, 3bhn 9.01, 3chhn 8.92
!R assign (segid="sbm1" and resid 4 and name hn) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 4 and name hn) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
! {vw, 8.09, 5*, 0}
!assign (segid="sbm1" and resid 4 and name hb*) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 4 and name hb*) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
! {vw?, 2.00, 7*, 1.0, amb}, 4b-hb* 2.00, helix 1 cap ? {DJW removed}?
!R assign (segid="sbm1" and resid 4 and name hb*) (segid="sbm1" and resid 1 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 4 and name hb*) (segid="sbm2" and resid 1 and name hn) 1.8 0 3.2
! {w?, 2.22, 5*, 1.0, amb}, TO OTHER 4hb*:4a_hb* at 2.24, helix 1 cap
!assign (segid="sbm1" and resid 4 and name hg*) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 4 and name hg*) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
! {vw?, 2.43, 7*, 1.0, amb}, 2hg* 2.46 ? {DJW removed}?
!amb assign (segid="sbm1" and resid 5 and name hn) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 5 and name hn) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
! {vw, 8.55/8, 4*, 0}, K5chn 8.51, K5ahn 8.57; K5bhn 7.88 vvw cl=0.01 in 3D
!NOTES 3D NOESY: noesy100-92 51 28
! NOE, hn[], D2(pt), ovlp
! NN,98, could ovlp nn+2
! N+2 (hn70/hn71), 98, could ovlp nn
! N+3 (hn55), 129
! N+4 (hn26), 112
!Ser 1b (nh-9.95ppm; n= 120.73) hn108
!NOTES 3D NOESY: noesy100-115 61 30
! no sidechain peaks in 3D TOCSY
! sc NOEs at 4.33, 2.27, 1.84, 1.73
! NN, 98, could ovlp nn+2
! N+2 (hn70/hn71) 98
! N+3 (hn55) 128
! N+4 (hn26) 112
!NOTES 4D CN: signals stronger in 4D than 3D as exected in range of H2O
!Glu 2
!MED
assign (segid="sbm1" and resid 4 and name hn) (segid="sbm1" and resid 2 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 4 and name hn) (segid="sbm2" and resid 2 and name hn) 1.8 0 4.2
! {vw, 8.09, *, 0}
!assign (segid="sbm1" and resid 5 and name hn) (segid="sbm1" and resid 2 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 5 and name hn) (segid="sbm2" and resid 2 and name hn) 1.8 0 4.2
! {vw, 8.53, *, 0} {DJW removed}
assign (segid="sbm1" and resid 5 and name hb*) (segid="sbm1" and resid 2 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 5 and name hb*) (segid="sbm2" and resid 2 and name ha) 1.8 0 1.5
! {m?, 1.89, 8?, 1.0}
!NOTES 3D NOESY
! (nh- 8.93ppm; n= 120.7) hn62
! noesy100- 202 98 30
! NN (hn70), 8.94, could ovlp hn62
! NN+2 (hn55) 129
! NN+3 (hn24/hn26?), 113
!NOTES 4D CN: Y= S1 or F43
!Leu 3a
!MED
!M assign (segid="sbm1" and resid 5 and name hn) (segid="sbm1" and resid 3 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 5 and name hn) (segid="sbm2" and resid 3 and name hn) 1.8 0 4.2
! {vw, 8.55, *, 0}
assign (segid="sbm1" and resid 6 and name hb*) (segid="sbm1" and resid 3 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 6 and name hb*) (segid="sbm2" and resid 3 and name ha) 1.8 0 1.5
! {m?, 1.68, 10?, 1.5}
!assign (segid="sbm1" and resid 7 and name he*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
!assign (segid="sbm2" and resid 7 and name he*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
! {vw, 2.09, 2, 4.4, d'} {DJW removed}
!Leu 3b (nh- 9.01ppm) hn73
!NOTES 3D NOESY: noesy100- 194 95 28
! NN (hn35) 7.76ppm, vw(9), 142
!NOTES 4D CN: could not find
!Leu 3c (nh- 8.92; n= 121.62) hn71
! overlaps L3a in 1H and 15N in 3D
!Glu 4a
!MED
!M assign (segid="sbm1" and resid 0 and name ha) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 0 and name ha) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
! {vw, 3.90, 5*, 0, amb}
!M assign (segid="sbm1" and resid 1 and name hn) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 1 and name hn) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
! {vw, 10.24, *3, 0}, this is S1ahn, S1bhn at 9.95 also here
!R/M assign (segid="sbm1" and resid 2 and name hn) (segid="sbm1" and resid 4 and name hn) 1.8 0 3.2
!R/M assign (segid="sbm2" and resid 2 and name hn) (segid="sbm2" and resid 4 and name hn) 1.8 0 3.2
! {w, 8.96, 7ov, 0}
assign (segid="sbm1" and resid 2 and name ha) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 2 and name ha) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
! {w, 4.04, 5ov, 0, amb}
assign (segid="sbm1" and resid 7 and name hb*) (segid="sbm1" and resid 4 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 7 and name hb*) (segid="sbm2" and resid 4 and name ha) 1.8 0 2.4
! {mw?, 2.54, 4?, 1.0}
!NOTES 3D NOESY: noesy100-273 129 31
! NN-1 (hn70/71) 98, could ovlp nn-2
! NN-2 (hn62), could ovlp nn-1
!Glu 4b (nh- 7.73ppm; n= 118.47) hn35
!NOTES 3D NOESY: noesy100- 305 142 33
! K5 NN (hn30) 7.89ppm, (~3), ~137 ovlps E4b hn35
!NOTES 4D CN: could not find ha=3.33
!Lys 5a
!MED
!M assign (segid="sbm1" and resid 2 and name hn) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 2 and name hn) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
! {vw, 8.98, 2*, 0}
assign (segid="sbm1" and resid 2 and name ha) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 2 and name ha) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
! {w, 4.04, 3, 0}
!R assign (segid="sbm1" and resid 3 and name hn) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 3 and name hn) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
! {vw, 8.98, 3*, 0}
assign (segid="sbm1" and resid 3 and name ha) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
! {w, 4.04, 3?, 0}
!M assign (segid="sbm1" and resid 7 and name hn) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 7 and name hn) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
! {vw, 8.33, 9*, 0}
assign (segid="sbm1" and resid 8 and name hb) (segid="sbm1" and resid 5 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 8 and name hb) (segid="sbm2" and resid 5 and name ha) 1.8 0 2.4
! {mw?, 2.24, 4, 0}
!assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
! {vw, 1.24, 9*, 2.9, amb} could be v13hg* but seems too far {DJW removed}
!M assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
! {vw, 0.97, 3*, 2.9}
!NOTES 3D NOESY: noesy100- 233 112 35
! (nh- 8.57ppm; n= 117.59) hn24; multiple with hn26 and hn30
! A6a NN (hn83) 131, could ovlp nn-1
! NN-2 (hn70/71) 97, could ovlp NN-3, not ovlpd in hn70/71 strip
! NN-3 (hn62) 97, could ovlp NN-2
!Lys5c (nh- 8.51ppm; n= 117.59) hn26
!3D NOESY: noesy100- 238 114 35
! NN-1 (hn55), could ovlp nn
! NN (hn83) 131, could ovlp nn-1
! NN-2 (hn70/71) 98, could ovlp NN-3
! NN-3 (hn62) 98, could ovlp NN-2
!4D CN: 1.65 may be hd and hg
!Lys 5b (nh- 7.88ppm; n= 118.15) hn30
!NOTES 3D NOESY: noesy100- 292 137 34
!Ala 6a
!MED
assign (segid="sbm1" and resid 2 and name ha) (segid="sbm1" and resid 6 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 2 and name ha) (segid="sbm2" and resid 6 and name hn) 1.8 0 3.2
! {w, 4.07, 2ov, 0, ncn}
assign (segid="sbm1" and resid 3 and name ha) (segid="sbm1" and resid 6 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm2" and resid 6 and name hn) 1.8 0 3.2
! {w, 4.07, 2ov, 0, amb}
assign (segid="sbm1" and resid 4 and name hn) (segid="sbm1" and resid 6 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 4 and name hn) (segid="sbm2" and resid 6 and name hn) 1.8 0 3.2
! {w, 8.06, ?, 0, amb}, above is 4a-hn, 6b-hn sees 4b-hn at 7.74
assign (segid="sbm1" and resid 9 and name hb*) (segid="sbm1" and resid 6 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 9 and name hb*) (segid="sbm2" and resid 6 and name ha) 1.8 0 1.5
! {m?, 1.65, >10?, 1.5, amb}, A6hb* and A9hb* ovlp in both 13c and 1h
!NOTES 3D NOESY: noesy100- 279 131 26
! aN-2 (hn55) 3.3ppm,~304, ovlpd w/another peak
!Ala 6b (nh- 8.18ppm) hn82
!NOTES 3D NOESY: noesy100- 267 126 26
! M7 NN (hn8) 8.33ppm, (2), 121 could ovlp V8 nn+2
! K5 aN-1 (hn30) 4.01ppm, (2), 280 could ovlp an-3,an-4
! V8 NN+2 (hn42) 8.34ppm, (), could ovlp M7 nn
! L3b aN-3 (hn70/71) 4.01ppm, (2), 280 could ovlp an-1/-4
! E2 aN-4 (hn62) 4.01ppm, (2), 280 could ovlp an-1/-3
!NOTES 4D CN: could not find
!Met 7
!MED
assign (segid="sbm1" and resid 3 and name ha) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
! {w?, 4.04, 9?, 0, amb}
assign (segid="sbm1" and resid 4 and name ha) (segid="sbm1" and resid 7 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 4 and name ha) (segid="sbm2" and resid 7 and name hn) 1.8 0 2.4
! {mw, 3.30, 5, 0}
assign (segid="sbm1" and resid 5 and name hn) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 5 and name hn) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
! {w?, 8.5, 9?, 0, amb}
assign (segid="sbm1" and resid 5 and name ha) (segid="sbm1" and resid 7 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 5 and name ha) (segid="sbm2" and resid 7 and name hn) 1.8 0 4.2
! {w, 3.88, 2, 0}
!R assign (segid="sbm1" and resid 9 and name hn) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 9 and name hn) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
! {w?, 7.7, 11 ovlp?, 0}
!dont see 10hb*-7ha b/c 7ha in along carrier, but assigned 7ha-10hb*
!assign (segid="sbm1" and resid 10 and name hb*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
!assign (segid="sbm2" and resid 10 and name hb*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
! {w, 2.52, 4, wk cfilt??} for test14d strucs:
! intramolecular: Average=4.653 Angtroms, stand. dev.=0.4284, min= 4.014, max= 5.361
! intermolecular: Average=8.302 Angtroms, stand. dev.=0.5395, min= 7.24, max= 9.299
! {DJW removed}
!NOTES 3D NOESY
! noesy100- 254 121 39
! (nh- 8.33ppm; n= 115.25) hn8 close to hn9[N38], L44d&e
! V8 NN (hn43) 114, could ovlp K5 nn-2, as well as L44,N38
! K5 bN-1 (hn83) 365, ovlps L44hb and hg
! K5 NN-2 (hn24), could ovlp nn, as well as L44,N38
! A9 NN+2 9 (hn81) 140, could ovlp hn[9]N38 nn-1[13]
! L3 aN-4 (hn70) (9/3), 279, could ovlp other peaks hn9[N38]an-4, ha12[L44a], ha10[L44]
!NOTES 4D CN
! same coordinates as N38
! ha dispersive in 3D 5 ctrs in 4D go with 3
!Val 8a
!MED
!M assign (segid="sbm1" and resid 4 and name ha) (segid="sbm1" and resid 8 and name hn) 1.8 0 3.2
!M assign (segid="sbm2" and resid 4 and name ha) (segid="sbm2" and resid 8 and name hn) 1.8 0 3.2
! {w, 3.28, 2*, 0, amb}
assign (segid="sbm1" and resid 5 and name ha) (segid="sbm1" and resid 8 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 5 and name ha) (segid="sbm2" and resid 8 and name hn) 1.8 0 3.2
! {w, 3.90, 3, 0, amb}, above is for 5a/c-hn, 8b-hn sees 5b-hn at 3.98
!R assign (segid="sbm1" and resid 10 and name hn) (segid="sbm1" and resid 8 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 10 and name hn) (segid="sbm2" and resid 8 and name hn) 1.8 0 3.2
! {w, 8.33, 7ovlp?, 0}
assign (segid="sbm1" and resid 11 and name hb) (segid="sbm1" and resid 8 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 11 and name hb) (segid="sbm2" and resid 8 and name ha) 1.8 0 1.5
! {m?, 1.67, 8?, 0}, 8 lvls in 3d along 8ha in d1 but only 1 lvl @ d2=ha
!NOTES 3D NOESY: noesy100- 239 113 33
! (nh- 8.50ppm; n= 199.20) hn43
! NN-1 (hn8) 8.33, 121, could ovlp NN+2
! NN+2 (hn52) 8.29, could ovlp nn-1
! aN-3 (hn24) 3.90ppm, ovlps hn40[E67] an-1/an-3, but it's real
!NOTES 4D CN: V8 is in same cube as E67
!
!Val 8b (nh- 8.34ppm; n= 119.20) hn42, wkr than hn43
!NOTES 3D NOESY: noesy100- 253 120 32
! NN-1 (hn) 8.33ppm, (),could ovlp hn42
! NN+2 (hn65) 8.4ppm, (), could ovlp hn42
!Ala 9
!MED
assign (segid="sbm1" and resid 5 and name ha) (segid="sbm1" and resid 9 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 5 and name ha) (segid="sbm2" and resid 9 and name hn) 1.8 0 3.2
! {w, 3.93, 1, 0, amb}
!assign (segid="sbm1" and resid 5 and name hb*) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 5 and name hb*) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
! {vw, 1.97, 9*, 1.0, amb} {DJW removed}
!assign (segid="sbm1" and resid 6 and name hn) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 6 and name hn) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
! {vw, 8.06, 9*, 0, amb}
assign (segid="sbm1" and resid 6 and name ha) (segid="sbm1" and resid 9 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 6 and name ha) (segid="sbm2" and resid 9 and name hn) 1.8 0 2.4
! {mw?, 4.28, 7?, 0, amb}
assign (segid="sbm1" and resid 7 and name hn) (segid="sbm1" and resid 9 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 7 and name hn) (segid="sbm2" and resid 9 and name hn) 1.8 0 3.2
! {w, 8.31, 11ovlp?, 0, acd11}
!assign (segid="sbm1" and resid 7 and name hb*) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 7 and name hb*) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
! {vw, 2.52, 2, 1.0, amb} {DJW removed}
assign (segid="sbm1" and resid 11 and name hn) (segid="sbm1" and resid 9 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name hn) (segid="sbm2" and resid 9 and name hn) 1.8 0 3.2
! {w, 8.39-44, 8ovlp?, 0, amb}
!assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
! {vw, 2.81, 3*, 1.0, amb} {DJW removed}
assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 9 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 9 and name ha) 1.8 0 1.5
! {m, 2.81, 11?, 1.0}
!RS assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 9 and name ha) 1.8 0 1.5
!RS assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 9 and name ha) 1.8 0 1.5
! {m, 2.90, 11?, 1.0}
!NOTES 3D NOESY:
! noesy100- 307 143 27
! (nh- 7.71ppm; n= 122.98) hn81
! V8a or b NN-1 (hn43) 114, could ovlp nn+2
! L10 or b NN (hn52) 8.31ppm,, 122, could ovlp nn-2
! M7 NN-2 (hn8) 8.33ppm, could ovlp nn
! I11 NN+2 (hn65) 8.4ppm, could ovlp nn-1
!Leu 10a
!MED
assign (segid="sbm1" and resid 6 and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 6 and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
! {w, 4.28, 9*, 0, amb}
assign (segid="sbm1" and resid 7 and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 7 and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
! {w, 4.80, 6*, 0}
assign (segid="sbm1" and resid 7 and name ha) (segid="sbm1" and resid 10 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 7 and name ha) (segid="sbm2" and resid 10 and name hb*) 1.8 0 3.2
! {w?, 4.75, 1*, 1.0}, only shows at cl=0.06, but at carrier in D1 and D2
! so may be stronger, shows @ D2=2.53
assign (segid="sbm1" and resid 7 and name ha) (segid="sbm1" and resid 10 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 7 and name ha) (segid="sbm2" and resid 10 and name hd*) 1.8 0 1.5
! {m, 4.75, 9, 2.9, no cfilt}
!amb assign (segid="sbm1" and resid 7 and name he*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 7 and name he*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
! {w, 2.06, 11, 4.4} mostly due to intermolecular contribution
assign (segid="sbm1" and resid 8 and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 8 and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
! {w, 3.52, 1, 0}
assign (segid="sbm1" and resid 8 and name hn) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 8 and name hn) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
! {w, 8.50, 10ovlp?, 0, acd11}
!amb assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
! {w, 0.90, 3, 2.9, cn} not in 3D
assign (segid="sbm1" and resid 12 and name hn) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 12 and name hn) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
! {w, 8.17, 4, 0}
assign (segid="sbm1" and resid 13 and name hb) (segid="sbm1" and resid 10 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 13 and name hb) (segid="sbm2" and resid 10 and name ha) 1.8 0 1.5
! {m, 2.30, 11?, 0}
assign (segid="sbm1" and resid 13 and name hb) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name hb) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
! {d'', w, 2.27, 4, 2.9}
!assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
! {vw, 1.21, 2, 2.9}
!RS assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
! {d', w, 1.21, 5, 5.8}
assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
! {d'', w, 1.21, 6, 5.8}
!NOTES 3D NOESY: noesy100- 257 122 32
! Leu 10a (nh- 8.29ppm; n= 119.76) hn52; strgr of the pair in the HSQC
! Leu 10b (nh- 8.26ppm; n= 119.60) hn48
!Ile 11a
!MED
assign (segid="sbm1" and resid 8 and name ha) (segid="sbm1" and resid 11 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 8 and name ha) (segid="sbm2" and resid 11 and name hn) 1.8 0 3.2
! {w, 3.52, 1, 0}
!assigned 8ha-11hb
!amb assign (segid="sbm1" and resid 9 and name hn) (segid="sbm1" and resid 11 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 9 and name hn) (segid="sbm2" and resid 11 and name hn) 1.8 0 ?
! {w, 7.74, 3, 0}
assign (segid="sbm1" and resid 9 and name ha) (segid="sbm1" and resid 11 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 9 and name ha) (segid="sbm2" and resid 11 and name hn) 1.8 0 4.2
! {w, 4.28, 4*, 0}
!assigned 11ha-14hb1&2
!NOTES 3D NOESY: noesy100- 246 117 29
! Ile 11a (nh- 8.44ppm; n= 121.21) hn65 close to hn67 (V13), but wkr than hn67
! Ile 11b (nh- 8.39ppm; n= 121.21) hn65a, wkr than hn65
! NN (hn) 8.1ppm, (), could be ovlpd
! NN-1 (hn) 8.2ppm, (), could be ovlpd
!NOTES 4D CN: too weak
!Asp 12
!MED
assign (segid="sbm1" and resid 8 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 8 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 3.2
! {w, 3.52, 1, 0, amb}
assign (segid="sbm1" and resid 9 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 9 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 3.2
! {w, 4.28, 2, 0}
assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
! {w, 4.12, 6*, 0, amb}
assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 12 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 12 and name ha) 1.8 0 3.2
! {w, 3.09, 2*, 1.0, amb}
!NOTES 3D NOESY: noesy100- 269 127 30
! Illhb could also be K26hb*
! (nh- 8.15ppm; n= 120.73) hn64; in NOESY seems to have vw mult peak
!Val 13
!MED
assign (segid="sbm1" and resid 9 and name ha) (segid="sbm1" and resid 13 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 9 and name ha) (segid="sbm2" and resid 13 and name hn) 1.8 0 3.2
! {w, 4.28, 6*, 0, amb}
assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.7
! {m?, 4.12, 6, 0}
assign (segid="sbm1" and resid 11 and name hn) (segid="sbm1" and resid 13 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name hn) (segid="sbm2" and resid 13 and name hn) 1.8 0 3.2
! {w, 8.4, ?, 0, note}
assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 13 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 13 and name hn) 1.8 0 4.2
! {w, 3.39, 2, 0, amb}
!amb/art assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 13 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 13 and name hn) 1.8 0 4.2
! {vw, 3.20, 5*, 1.0}
assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 13 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 13 and name ha) 1.8 0 1.5
! {m?, 2.14, 7?, 1.0}
!RS assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 13 and name ha) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 13 and name ha) 1.8 0 3.2
! {w, 2.41, 6?, 1.0}
!assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 4.2
!assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 4.2
! {vw, 2.34, 3, 2.5}{DJW removed}
assign (segid="sbm1" and resid 16 and name hg*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 3.2
assign (segid="sbm2" and resid 16 and name hg*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 3.2
! {w, 2.22, 4, 2.5}
assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 2.4
assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 2.4
! {mw, 7.30, 7, 3.9}
!R assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 13 and name hg*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 13 and name hg*) 1.8 0 3.2
! {w, 7.30, 4, 3.9}
!NOTES 3D NOESY
! (nh- 8.41ppm) hn67
! noesy100- 248 118 29
! F14 NN (hn50) 8.4ppm, could ovlp w/hn[67]- assumed f14hn-acd
! I11 NN-2 (hn65) 8.4ppm, could ovlp w/hn[67]
!NOTES HNH (clvl=0.1): 119.68 (7) F14 and 120.73 D12
!Phe 14a
!Phe 14b
!MED
assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
! {w, 4.12, 8?, 0, amb}
assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
! {w, 3.39, 3, 0, ncn}
assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 14 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 14 and name hb*) 1.8 0 3.2
! {w?, 3.39, 3?, 1.0, ovlps 14ha}
!amb assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 14 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 14 and name hb*) 1.8 0 3.2
! {w, 3.33, 1, 1.0, ovlps 14ha}
!amb assign (segid="sbm1" and resid 11 and name hd*) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 11 and name hd*) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
! {vw, 0.15, 6*, 1.5, amb}
!amb assign (segid="sbm1" and resid 11 and name hg2*) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 11 and name hg2*) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
! {vw, 0.18, 6*, 1.5, amb}
assign (segid="sbm1" and resid 12 and name hn) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 12 and name hn) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
! {w, 8.17, 5*, 0}
assign (segid="sbm1" and resid 16 and name hn) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 16 and name hn) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
! {w, 8.32, 6, 0}
!amb/art assign (segid="sbm1" and resid 17 and name hn) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 17 and name hn) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
! {vw, 7.38, 1*, 0, amb}
assign (segid="sbm1" and resid 17 and name hb*) (segid="sbm1" and resid 14 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 17 and name hb*) (segid="sbm2" and resid 14 and name ha) 1.8 0 3.2
! {w?, 2.67, ?, 0}, vw pk in 4D
!NOTES 3D NOESY: noesy100- ~244 117 31
! V13 NN-1 ovlps diag
! D12 NN-2 (hn64) 8.17ppm very weak but seems to be there
!NOTES 4D CN
! an-4 or G66 4.15 in 3D and 4.17 in 4D, 13C goes w/G66 not an-4 sofrom another cube ?
! Phe 14a (nh- 8.47ppm; n= 119.76) hn50 strgr of the pair
! Phe 14b (nh- 8.43ppm; n= 119.84) hn51
!His 15
!MED
assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 15 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 15 and name hn) 1.8 0 3.2
! {w, 3.38, 2*, 0}
assign (segid="sbm1" and resid 13 and name hn) (segid="sbm1" and resid 15 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name hn) (segid="sbm2" and resid 15 and name hn) 1.8 0 3.2
! {w, 8.4, 7*, 0}
assign (segid="sbm1" and resid 13 and name ha) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 13 and name ha) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
! {w, 3.82, 2*, 0} 16ha also at 3.82 but looks too far
!dont see 18hb*-15ha or 15ha-18hb*
!NOTES 3D NOESY: noesy100- 219 106 35
! bN-1 (hn50) 3.14ppm, (4/2), ovlps beta2
! NN-2 (hn67) 8.4ppm, could ovlp NN-1
! (nh- 8.74ppm; n= 117.42) hn109 - VERY WEAK SIGNAL FOR 3D AND 4D
!Gln 16
!MED
assign (segid="sbm1" and resid 13 and name ha) (segid="sbm1" and resid 16 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name ha) (segid="sbm2" and resid 16 and name hn) 1.8 0 3.2
! {w, 3.82, 3, 0}
assign (segid="sbm1" and resid 13 and name hg1*) (segid="sbm1" and resid 16 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 13 and name hg1*) (segid="sbm2" and resid 16 and name hn) 1.8 0 4.2
! {w, 1.21, 3, 3.4, ncn}
!R/amb assign (segid="sbm1" and resid 14 and name hn) (segid="sbm1" and resid 16 and name hn) 1.8 0 ?
!R/amb assign (segid="sbm2" and resid 14 and name hn) (segid="sbm2" and resid 16 and name hn) 1.8 0 ?
! {?, 8.4, ?, 0}
!NOTES 3D NOESY: noesy100- 255 120 27
! F14 NN-2 (hn50) 8.4ppm, (),could ovlp diag
! (nh- 8.32ppm; n= 122.25) hn75; close in 15n/1H to hn74(E72)
!Tyr 17
!MED
assign (segid="sbm1" and resid 13 and name ha) (segid="sbm1" and resid 17 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name ha) (segid="sbm2" and resid 17 and name hn) 1.8 0 3.2
! {w?, 3.82, 7 ovlp 16ha?, 0, amb}
!assign (segid="sbm1" and resid 13 and name hg1*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 13 and name hg1*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
! {vw, 1.21, 1, 2.9, amb}{DJW removed}
!R assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 17 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 17 and name hd*) 1.8 0 3.2
! {w, 1.21, 4, 5.1}
!amb assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 17 and name he*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 17 and name he*) 1.8 0 1.5
! {m, 1.21, 10, 5.1} neither 13hg1/2 see 17he*
!R assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 17 and name hb*) 1.8 0 4.2
!R assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 17 and name hb*) 1.8 0 4.2
! {vw, 3.52, 2*, 0}
assign (segid="sbm1" and resid 15 and name ha) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 15 and name ha) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
! {w, 5.15, 6*, 0}
!amb assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
! {vw, 3.20, 4*ov, 1.0, amb}
!R assign (segid="sbm1" and resid 19 and name hn) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 19 and name hn) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
! {vw, 8.04, 4*, 0}
!amb assign (segid="sbm1" and resid 20 and name hn) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 20 and name hn) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
! {vw, 7.17, 9*ov, amb} 20hn not see 17hn
!amb assign (segid="sbm1" and resid 20 and name hd*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 20 and name hd*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
! {vw, 3.17, 4* ov?, 1.0}, could be 14hb1 at 3.14, and 15hb1 at 3.20
!amb/art assign (segid="sbm1" and resid 20 and name hd*) (segid="sbm1" and resid 17 and name ha) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 20 and name hd*) (segid="sbm2" and resid 17 and name ha) 1.8 0 4.2
! {w, 3.14, 3, 1}
!NOTES 3D NOESY (nh- 7.37ppm; n= 115.73) hn14
! noesy100- 336 156 38
! aN-2 (hn109) 5.15ppm, other signals are present in 4D CN at 5.1 that aren't H15
!NOTES 4D CN
! aN-1 (hn75) 3.82ppm is only 1 contour
! not all Y17 peaks optimize at one 15N value
! Q16hg2 could alos be M79hb1
!Ser 18
!MED
assign (segid="sbm1" and resid 15 and name ha) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 15 and name ha) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
! {w, 5.15, 5*, 0}
assign (segid="sbm1" and resid 16 and name hn) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 16 and name hn) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
! {w, 8.33, 8*, 0} 16hn not see it
!NOTES 3D NOESY: noesy100- 140 72 29
! (nh- 9.64ppm; n= 121.37) hn112 vwk peak, may be multiple
! seems to have mult peaks in NOESY 9.66, 9.63, 9.60
! aN-4 (hn50) 3.49ppm, could ovlp beta
!NOTES 4D CN - too weak
!Gly 19
!MED
!assign (segid="sbm1" and resid 15 and name ha) (segid="sbm1" and resid 19 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 15 and name ha) (segid="sbm2" and resid 19 and name hn) 1.8 0 4.2
! {vw, 5.15, 5*, 0}{DJW removed for now}
!assign (segid="sbm1" and resid 17 and name hn) (segid="sbm1" and resid 19 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 17 and name hn) (segid="sbm2" and resid 19 and name hn) 1.8 0 4.2
! {vw, 7.38, 4*, 0}{DJW Removed for now}
!assign (segid="sbm1" and resid 17 and name hb*) (segid="sbm1" and resid 19 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 17 and name hb*) (segid="sbm2" and resid 19 and name hn) 1.8 0 4.2
! {w, 2.65, 2*, 1.0, amb} {DJW removed}
!NOTES 3D NOESY: noesy100- 280 132 51
! S18 aN-1 (hn112) 3.9ppm, could ovlp alpha1
! (nh- 8.02ppm; n= 107.28) hn1, may be multiple
!Arg 20
!MED
!assign (segid="sbm1" and resid 17 and name ha) (segid="sbm1" and resid 20 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 17 and name ha) (segid="sbm2" and resid 20 and name hn) 1.8 0 4.2
! {vw, 4.15, 6*, 0}, could be 30ha at 4.17, or 21ha at 4.20?? vios w/ sani {DJW removed for now)i
!amb assign (segid="sbm1" and resid 17 and name ha) (segid="sbm1" and resid 20 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 17 and name ha) (segid="sbm2" and resid 20 and name hb*) 1.8 0 3.2
! {w, 4.14, 4?, 1.0, amb}
!amb assign (segid="sbm1" and resid 17 and name ha) (segid="sbm1" and resid 20 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 17 and name ha) (segid="sbm2" and resid 20 and name hd*) 1.8 0 3.2
! {w, 4.14, 5, 1.0, amb}
!NOTES 3D NOESY: noesy100- 353 163 33
! (nh- 7.17ppm; n= 118.63) hn38
!Glu 21
!MED
!amb assign (segid="sbm1" and resid 17 and name hn) (segid="sbm1" and resid 21 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 17 and name hn) (segid="sbm2" and resid 21 and name hn) 1.8 0 ?
! {?, 7.38, 2*, 0} 17hn not see 21hn
!NOTES 3D NOESY: noesy100- ~302 142/143 38
! G22 NN (hn3) 8.3ppm, could ovlp N37 nn
! (nh- 7.77ppm; n= 115.81) (hn15) - close N37 (hn13) in 1H and 15N
!Gly 22
!MED
!NOTES 3D NOESY: noesy100- 252 120 48
!NOTES 4D CN
! (nh- 8.35ppm; n= 109.13) hn3
! E21hb1 could also be K55hb1,E91hb1,K5hb*,M57hb2
! E21hb2 could also be K55hb2,E91hb2,V52hb,V53hb,V80hb
! E21hg* could also be E46hg*,E49hg2
!Asp 23
!MED
!amb assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 23 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 23 and name hn) 1.8 0 4.2
! {vw, 1.51, ~6*, 1.0, amb} 26g1 sees it
!RS assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 23 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 23 and name hn) 1.8 0 4.2
! {vw, 1.26, 3*, 1.0,}
!amb/art? assign (segid="sbm1" and resid 21 and name hb*) (segid="sbm1" and resid 23 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 21 and name hb*) (segid="sbm2" and resid 23 and name hn) 1.8 0 4.2
! {vw, ~1.9, 5*, 1.0, amb}, could be to R20hb* also but do not think so
!NOTES 3D NOESY
! (nh- 8.61ppm; n= 125.47) hn86
! noesy100- 229 110 23
! NN (hn) 8.57ppm, could ovlp hn86
!NOTES 4D CN: Close to O1 in D1, so signal not so good
!Lys 24
!MED
!assign (segid="sbm1" and resid 26 and name hn) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 26 and name hn) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
! {vw, 7.71, 4*, 0, amb}{DJW removed}
!NOTES 3D NOESY: noesy100- 232 111 22
! NN-1 (hn86) 8.6ppm,could ovlp hn106
! beta-N-1 (hn86) ovlps hn86 (D23) from 15N plane one up
!NOTES 4D CN: ha only sidechain atom of K24 present
!His 25
!MED
!amb assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
! {vw, 2.71, 8*, 1.0, amb}
!amb assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
! {vw, 2.62, 8*, 1.0, amb}
!NOTES 3D NOESY: noesy100- 184 90 35
! (nh- 9.14ppm; n= 117.50) hn25 close to hn21 (E51) in 1H and 15N
! K26 (NN) 7.71ppm, could ovlp E21(n-2) from next 15N plane, so use 6 ctrs vs. 9
! 8.57/7.11 are dispersive so intensity may be reduced
! 6.78/7.11 correspond to Q16 he22 and he21, both are present in 200 ms NOESY
!NOTES 4D CN: ha 7 ctrs in 4D 1 in 3D go with 4 ctrs
!Lys 26
!MED
!amb assign (segid="sbm1" and resid 21 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 21 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
! {vw, 1.89, 2, 1.0, amb} not sure peak is real
!amb assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
! {vw, 2.73, 3, 1.0, amb} 23hb1 does not see pk at 7.7, but only assignment makes sense
!amb/art assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 26 and name ha) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 26 and name ha) 1.8 0 4.2
! {w, 2.72, 3, 1.0}, 23hb1 not see 26ha
!amb assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 26 and name hg*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 26 and name hg*) 1.8 0 4.2
! {vw, 2.72, 1, 2.0}
!amb/RS assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!amb/RS assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
! {vw, 2.6, ~8*, 1.0, amb}
!amb assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 26 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 26 and name hb*) 1.8 0 3.2
! {w, 2.63, 4, 2.0, amb rcp}
assign (segid="sbm1" and resid 24 and name ha) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 24 and name ha) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
! {vw, 4.26, 1, 0, amb}
!NOTES 3D: noesy100- 309 144 35
! H25 (NN-1) 9.17ppm, (9), 90, could also be F70; F70 has 7.11/7.30
!NOTES 4D CN
! hb could also ovlp I11hb,Ihb
! hd 5 at H=596, 3 at H=595, split difference and use 4 contours
! hg1 could ovlp K5,K28,K55
! hg2 could ovlp K33,K48
! hd* could ovlp K48hd*
!NOTES 13C NOESY: 23hb1-26ha could also be 69hb2 (commented out above), but probably to 23hb1
! 33ha-26hb* could also be from s18b* or v8(ab)ha;
! viol!- now think above is 33ha-36hb, 36hb & K26hb* overlap
! 23hb1-26hg2 could also be intra to 26he2, which may be at 2.72(42.07)
!Leu 27
!MED
!amb/SD assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!amb/SD assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
! {vw, 3.76, 1, 2.9}
!assign (segid="sbm1" and resid 31 and name ha) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!assign (segid="sbm2" and resid 31 and name ha) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
! {vw, 4.37, 2, 2.9}{DJW removed}
assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
! {w, 2.49, 5, 3.9}
!RS assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 3.2
! {w, 2.06, 5, 3.9}
!amb assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 3.2
! {w, 2.27, 3, 3.9}
assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 27 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 27 and name hd*) 1.8 0 3.2
! {m, 4.00, 8, 2.9}
!assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 3.2
! {w, 1.28, 6, 3.9} {DJW removed}
!R assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 1.5
! {m, 0.36, 10, 5.8}
!NOTES 3D NOESY: noesy100- 223 107 31
! ha missing in 3D; very weak in 200ms
!NOTES 4D NOESY: too weak, in solvent ridge
!Lys 28
!MED
!assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
! {w, 2.52, 6&3, 1.0, cn} {DJW removed}
!RS assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
! {vw?, 2.05, 4ov?/2, 1.0, cn}
!assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
! {w?, 2.35, 9ov/4, 0, cn} {DJW removed}
!assign (segid="sbm1" and resid 31 and name hn) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 31 and name hn) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
! {vw, 7.00, 7*, 0, amb}{DJW removed}
!assign (segid="sbm1" and resid 32 and name hn) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 32 and name hn) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
! {vw, 8.42, 4*, 0, amb}, might be G22hn or E67hn but dont think so {DJW removed}
!assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
! {vw, 4.01, 5*ov, 0, amb}{DJW removed}
!NOTES 3D NOESY: noesy100- 179 88 24
! NN (hn89) 9.15ppm, vw(7), 91, nearly ovlps hn85
!NOTES 4D CN: L27 an >10 in 4D vw in 3D go with 5 ctrs
!Lys 29
!MED
!art? assign (segid="sbm1" and resid 27 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 27 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
! {vw, 8.66, 2*, 0}
assign (segid="sbm1" and resid 31 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 31 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
! {vw, 7.00, 1*, 0, amb}
!assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
! {vw, 2.54, 7*, 1.0, amb}{DJW removed}
!assign (segid="sbm1" and resid 32 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 32 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
! {vw, 8.42, 4*, 0, amb}{DJW removed}
!assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 29 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 29 and name hn) 1.8 0 3.2
! {w, 2.13, 4, 1.0, amb}{DJW removed}
!assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 29 and name ha) 1.8 0 1.5
!assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 29 and name ha) 1.8 0 1.5
! {m, 2.15, 8, 1.0}{DJW removed}
!RS assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 29 and name ha) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 29 and name ha) 1.8 0 3.2
! {w, 1.35, 5, 1.0}
!assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
! {vw, 0.94, 5*, 2.9, amb}{DJW removed}
!NOTES 3D NOESY: noesy100- 188 92 21
! NN-1 (hn) ppm, (), ovlps hn89
!NOTES 4D CN: ha NOEs fairly strong, the rest are weak
!NOTES 13C: K29ha close to S41(e)hb at 3.79(61.90) so could have some ambiguity
!Ser 30
!MED
!art? assign (segid="sbm1" and resid 28 and name hn) (segid="sbm1" and resid 30 and name hn) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 28 and name hn) (segid="sbm2" and resid 30 and name hn) 1.8 0 3.2
! {w, 9.23, 3, 0}
assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
! {vw, 4.88, 1, 0, amb}
assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
! {w?, 2.33, <10/~9, 0, amb} 29hb 2.33
!amb assign (segid="sbm1" and resid 28 and name he*) (segid="sbm1" and resid 30 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 28 and name he*) (segid="sbm2" and resid 30 and name hn) 1.8 0 3.2
! {w, 3.04, 5/??, 1, amb}
!R assign (segid="sbm1" and resid 32 and name hn) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 32 and name hn) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
! {vw, 8.42, 2, 0}
!assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
! {vw, 1.94, 6*, 1.0, amb}
!30ha-33hb1/2 assigned
!NOTES 3D NOESY: noesy100- 166 83 40
!NOTES 4D CN: none of the NOEs to K29 are in the 4D
!Glu 31
!MED
!assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 31 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 31 and name hn) 1.8 0 3.2
! {w, 0.64, 5, 2.4, ncn}
assign (segid="sbm1" and resid 28 and name hn) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 28 and name hn) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
! {vw, 9.22, 1, 0}
!amb assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
! {vw, 4.93, 2*, 0, amb}
!RS assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 3.2
! {w, 2.35, 3, 1.0, cn}
!amb assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 1.7
! {m?, 1.73, 11/0, 1.0, amb} K28hb2 or hd* at 1.73, K29hg* at 1.78 - none see pk at 7.00
!amb assign (segid="sbm1" and resid 28 and name hg*) (segid="sbm1" and resid 31 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 28 and name hg*) (segid="sbm2" and resid 31 and name hn) 1.8 0 3.2
! {w, 1.54, 5, amb} could be 29hd1 1.53
!amb assign (segid="sbm1" and resid 28 and name hd*) (segid="sbm1" and resid 31 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 28 and name hd*) (segid="sbm2" and resid 31 and name hn) 1.8 0 3.2
! {w?, 1.73, 11/0, amb} K28hb2 or hd* at 1.73, K29hg* at 1.78 - none see pk at 7.00
!SD? assign (segid="sbm1" and resid 28 and name he*) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 28 and name he*) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
! {vw, 3.01, 5*, 1, amb}
assign (segid="sbm1" and resid 29 and name hn) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name hn) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
! {vw, 9.12, 4*, 0}
!R assign (segid="sbm1" and resid 33 and name hn) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 33 and name hn) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
! {vw, 8.06, 2, 0, amb}, might be to 65hn or 66hn but dont think so
!assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
! {vw, 1.92, 6*, 1.0, amb}
!assign (segid="sbm1" and resid 34 and name hn) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 34 and name hn) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
! {vw, 6.89, 6*, 0, amb}{DJW removed}
assign (segid="sbm1" and resid 34 and name hb*) (segid="sbm1" and resid 31 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 34 and name hb*) (segid="sbm2" and resid 31 and name ha) 1.8 0 2.4
! {mw?, 2.29, 13?ovlp, 1.0}
!amb assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
! {vw, 0.94, 5*, 1.0, n} 32hd2* also at 0.94 but looks too far
!NOTES 3D NOESY: noesy100- 368 170 25
!Leu 32
!MED
!assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 32 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 32 and name hn) 1.8 0 3.2
! {w, 1.51, 10 ovlp 32hg?, 1.0, amb} pk too stg for 32hg and 27hb1 close in model {DJW removed}
!assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
! {m, 0.64, 9, 3.4, ncn}{could be 35 or 27; DJW removed}
!assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 1.5
!assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 1.5
! {d', m, 0.57, 8, 5.8}{DJW removed}
!art? assign (segid="sbm1" and resid 28 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 28 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {w, 1.78, 6, 3.9}
assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
! {m?, 3.77, 9&1, 0}
!R assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 32 and name hb*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 32 and name hb*) 1.8 0 3.2
! {w, 3.76, 3, 1.0}
assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d'', w, 3.76, 4, 2.9}
!art? assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d'', w, 1.49, 6, 3.9}
assign (segid="sbm1" and resid 30 and name hn) (segid="sbm1" and resid 32 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 30 and name hn) (segid="sbm2" and resid 32 and name hn) 1.8 0 3.2
! {w, 9.37, 7*, 0}
assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 32 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 32 and name hn) 1.8 0 4.2
! {w, 4.17, 7*, 0, amb}
!assign (segid="sbm1" and resid 35 and name hn) (segid="sbm1" and resid 32 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 35 and name hn) (segid="sbm2" and resid 32 and name hn) 1.8 0 4.2
! {vw, 8.20, 8*, 0, amb}{DJW removed}
!35hb1/2-32ha weak @ d2=4.01, 32ha - 35hb1&2 assigned as w
!assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d', w, 0.93, 6, 3.9}{DJW removed}
!amb/R assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d', w, 0.57, 7, 5.8}
!art? assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d'', w, 0.57, 8, 5.8} off in 13C cs and does not look real
!amb assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d'', w, 3.19, 4, 2.9} looks far, but peak looks real, probably 36hg2* to 40hd1*
assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 1.5
! {d', m, 0.50, 8, 4.4}
!R assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d'', w?, 0.59, 8, 4.4} could be some contribution as 36hd* to 40hd1*
!amb assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d'', w?, 0.78, 6, 4.4} 2 lvls with LP, probably 36ha to 40hd1*
!NOTES 3D NOESY: noesy100- 249 118 27
!Lys 33
!MED
assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
! {w, 3.79, 3ov, 0}
!amb assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
! {w, 2.35, 8, 1, ncn} could be 56hb also
!SD assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!SD assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
! {vw, 1.07, 2*, 1.0, amb}
assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 2.4
! {mw?, 4.17, 6, 0}
assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 33 and name hb*) 1.8 0 2.4
assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 33 and name hb*) 1.8 0 2.4
! {mw, 4.17, 5, 1.0}
!RS assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 33 and name hb*) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 33 and name hb*) 1.8 0 4.2
! {vw, 4.17, 2, 1.0}
assign (segid="sbm1" and resid 31 and name hn) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 31 and name hn) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
! {w?, 7.0, ?, 0, amb}
!assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
! {vw, 2.52, 1, 1.0, amb}{DJW removed}
!33ha-36hb assigned, and 36hb-33ha also seen as weak
!amb assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
! {vw, 0.80, 1, 1.5, n, amb}
!NOTES 3D NOESY: noesy100- 278 131 31
! NN-2 (hn84) 7.0ppm, (), could ovlp NN
!Glu 34
!MED
assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 34 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 34 and name hn) 1.8 0 3.2
! {w, 4.17, 4*, 0, amb}
assign (segid="sbm1" and resid 31 and name ha) (segid="sbm1" and resid 34 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 31 and name ha) (segid="sbm2" and resid 34 and name hn) 1.8 0 3.2
! {w, 4.31, 3, 0}
assign (segid="sbm1" and resid 31 and name ha) (segid="sbm1" and resid 34 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 31 and name ha) (segid="sbm2" and resid 34 and name hb*) 1.8 0 3.2
! {b'', w, 4.33, ?, 1.0}
assign (segid="sbm1" and resid 32 and name hn) (segid="sbm1" and resid 34 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 32 and name hn) (segid="sbm2" and resid 34 and name hn) 1.8 0 3.2
! {w, 8.42, 8*, 0}
assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
! {w, 3.98, 2, 0, cn}
!R assign (segid="sbm1" and resid 36 and name hn) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 36 and name hn) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
! {vw, 8.58, 9*, 0, amb}
!assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
! {vw, 0.78, 6*, 2.5, amb} 3hd2* at 0.78 looks too far {DJW removed}
!amb assign (segid="sbm1" and resid 36 and name hb/g11) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 36 and name hb/g11) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
! {vw, ~1.75, 9*, 1.5, amb}
!assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
! {vw, 0.61, 8*, 1.5, amb} 35hd1* at 0.61 looks too far SD? {DJW removed}
!assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
! {vw, 2.71, 6*, 1.0, amb}{DJW removed}
!34ha-37hb1/2 assigned
!NOTES 3D NOESY: noesy100- 375 173 34
!Leu 35
!MED
assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 35 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 35 and name hn) 1.8 0 2.4
! {mw?, 4.01, >10&5, 0, cn}
assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 35 and name hb*) 1.8 0 2.4
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 35 and name hb*) 1.8 0 2.4
! {b', mw, 4.04, 4, 1.0}
assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 35 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 35 and name hb*) 1.8 0 3.2
! {b'', w, 4.04, 3, 0}
!SD? assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
! {d', vw, 3.97, 1, 2.9}
!assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
! {d'', w, 3.97, 5, 2.9}{DJW removed}
!SD assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
!SD assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
! {vw, 1.37, 6*, 1.0, amb}
assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
! {d', m, 1.14, 9, 5.8}
!RS assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 1.5
!RS assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 1.5
! {d'', m, 1.14, 9, 5.8}
assign (segid="sbm1" and resid 33 and name hn) (segid="sbm1" and resid 35 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 33 and name hn) (segid="sbm2" and resid 35 and name hn) 1.8 0 3.2
! {w, 8.06, 5, 0}
!assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
! {vw, 1.94, 2, 1.0, n, amb}{DJW removed}
!assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 35 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 35 and name hn) 1.8 0 3.2
! {w, 1.21, 6/?*, 2.9, ncn}, V13hg** could contribute {DJW removed}
assign (segid="sbm1" and resid 37 and name hn) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 37 and name hn) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
! {vw, 7.81, 8*, 0, amb}
!amb assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
! {vw, 2.71, 9*, 1.0, amb}
assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 35 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 35 and name ha) 1.8 0 3.2
! {w, 2.81, 3, 1.0}, 2.81/40.0 vw @ D2=3.57
!amb assign (segid="sbm1" and resid 39 and name hb*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 39 and name hb*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
! {d', w, 1.71, 6, 3.9, amb}
!SD/art? assign (segid="sbm1" and resid 39 and name hg*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
!SD/art? assign (segid="sbm2" and resid 39 and name hg*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
! {d', vw, 2.70, 1, 3.9}
!assign (segid="sbm1" and resid 39 and name hg*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 39 and name hg*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
! {d', w, 2.27, 4}{DJW removed}
!NOTES 3D NOESY: noesy100- 268 127 28
!NOTES 4D CN
! L32ha could also be L44, M57, E91 ha's
! L35ha could also overlap Q50ha, Q71ha
! L35bn-1 could overlap E49hb1, E72hb1
!Ile 36
!MED
assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
! {w, 4.01, 5?, 0, amb}
!assign (segid="sbm1" and resid 32 and name hg) (segid="sbm1" and resid 36 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 32 and name hg) (segid="sbm2" and resid 36 and name hn) 1.8 0 4.2
! {vw, 1.51, 8*, 0, amb} 27hb1 also at 1.51 but looks too far
!assign (segid="sbm1" and resid 32 and name hg) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name hg) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
! {w, 1.42, 6, 1.5}{DJW removed}
!assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
! {w, 1.21, 4, 2.9}, could be V13hg** but looks too far {DJW removed}
assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 1.7
assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 1.7
! {m, 1.21, 9, 4.4}
assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 2.4
! {mw, 3.49, 5?, 0, amb}
assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 36 and name hb) 1.8 0 3.2
assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 36 and name hb) 1.8 0 3.2
! {w, 3.52, 3, 1.0}
!amb assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 36 and name hd*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 36 and name hd*) 1.8 0 1.5
! {m?, 3.48, 10?ridge, 1.5}
!art? assign (segid="sbm1" and resid 33 and name he*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 33 and name he*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 3.2
! {w, 2.91, 5, 2.5}
assign (segid="sbm1" and resid 34 and name hn) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 34 and name hn) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
! {w, 6.89, 2, 0}
!amb assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
! {w, 4.04, 5?, 0, amb}
assign (segid="sbm1" and resid 38 and name hn) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 38 and name hn) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
! {w, 8.33, 4, 0, amb}
!amb assign (segid="sbm1" and resid 39 and name hb*) (segid="sbm1" and resid 36 and name ha) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 39 and name hb*) (segid="sbm2" and resid 36 and name ha) 1.8 0 3.2
! {w?, 1.78, 8?, 1.0}, lots possibilities for 1.78
!assign (segid="sbm1" and resid 40 and name hg) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 4.2
!assign (segid="sbm2" and resid 40 and name hg) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 4.2
! {vw, 1.42, 2, 1.5}{DJW removed}
!amb/R assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 1.5
!amb/R assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 1.5
! {m, 0.85, 12, 4.4, med cfilt}
!NOTES 3D NOESY: noesy100- 235 112 29
!NOTES 4D CN: V56hg2 signal doesn't max at H=522
!Asn 37
!MED
assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 37 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 37 and name hn) 1.8 0 3.2
! {w, 3.49, 2?, 0, amb}
!art? assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {vw, 1.43, 2*, 1.0, amb}
!assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {vw, 1.21, 2, 1.0, amb}{DJW Removed}
!assign (segid="sbm1" and resid 34 and name hn) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 34 and name hn) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {vw, 6.95, 4*, 0, amb}{DJW removed}
assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.7
! {m, 4.01, 8, 0, amb}
assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 37 and name hb*) 1.8 0 2.4
assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 37 and name hb*) 1.8 0 2.4
! {mw, 4.04, 5, 1.0}
!RS assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 37 and name hb*) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 37 and name hb*) 1.8 0 4.2
! {vw, 4.04, 1, 1.0}
assign (segid="sbm1" and resid 35 and name hn) (segid="sbm1" and resid 37 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name hn) (segid="sbm2" and resid 37 and name hn) 1.8 0 3.2
! {w, 8.17, 2, 0}
assign (segid="sbm1" and resid 39 and name hn) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 39 and name hn) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {vw, 9.15, 8*, 0}
!amb assign (segid="sbm1" and resid 39 and name hg*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 39 and name hg*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {vw, 2.33, 9*, 1.0}, could be 34hb1 at 2.33, M57hb1 2.33, V56hb 2.35
!see no evidence for 40hb*-37ha or vice versa
!assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {vw, 0.90, 2, 2.9, cn}, could be other(?) L3hd1* at 0.93/26.8 {DJW removed}
!NOTES 3D NOESY: noesy100- 300 141 38
!Asn 38
!MED
assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 38 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 38 and name hn) 1.8 0 3.2
! {w, 4.04, 8?, 0, amb}
assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 38 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 38 and name hn) 1.8 0 2.4
! {mw, 3.57, 5, 0}
!38hb2 to 35ha assigned
!amb assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 38 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 38 and name hn) 1.8 0 4.2
! {vw, 3.22, ?, 0, amb}
assign (segid="sbm1" and resid 36 and name hn) (segid="sbm1" and resid 38 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name hn) (segid="sbm2" and resid 38 and name hn) 1.8 0 3.2
! {w, 8.53, 6, 0, amb}
!NOTES 3D NOESY: noesy100- 255 121 39
!NOTES 4D CN: N37ha could also be E21ha
!no good evidence for 35ha-38hb1/2 NOE, but assigned 38hb2-35ha
!dont see 41hb*-38ha or vice versa, could be b/c 38ha at carrier frequencey
!Glu 39
!MED
assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
! {w, 3.58, 2, 0, ncn}
!assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
! {w, 0.61, 3, 2.9, n, amb}{DJW removed}
assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
! {vw, 3.22, 1, 0}
!amb/sani assign (segid="sbm1" and resid 36 and name hn) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!amb/sani assign (segid="sbm2" and resid 36 and name hn) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
! {vw, 8.58, 6*, 0} not sure 36hn sees 39hn
!R assign (segid="sbm1" and resid 37 and name hn) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 37 and name hn) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
! {w, 7.78, 9ovlp/2?, 0}
!R assign (segid="sbm1" and resid 41 and name hn) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 41 and name hn) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
! {vw, 6.70, 8*, 0}
!3D NOESY: noesy100- 184 90 39
!4D CN: hb1? Wk signal at 2.41, 30.32 which could ovlp hg2 in 3D
!13C: 39hb*-36ha assigned, dont see 36ha-39hb*
!Leu 40 - MED
!amb/SD? assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!amb/SD? assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
! {vw, 3.58, 3*, amb}, could be 42d-hb1
!assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
! {w, 0.64, 5}{DJW removed}
!SD? assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
! {vw, 0.39, 5*}
assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
! {w, 0.57, 8}
assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
! {w, 3.22, 5&2, ncn}
assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 40 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 40 and name hd*) 1.8 0 1.5
! {d', m, 3.19, 9}
!assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
! {vw, 0.77, 9ov/2, ncn}{DJW removed}
!assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 1.5
!assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 1.5
! {d<, m, 0.71, 6/11 w/o LP}{DJW removed}
assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
! {vw, 4.20, 9*ov, 0, ncn}
!amb? assign (segid="sbm1" and resid 38 and name hn) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!amb? assign (segid="sbm2" and resid 38 and name hn) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
! {vw, 8.33, 2, 0}, too many choices close by
!SD? assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
! {vw, 3.06, 6*, 1.0, amb}
!R assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
! {d'', w, 7.16, 6, 5.4}
assign (segid="sbm1" and resid 43 and name he*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 43 and name he*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
! {d'', w, 7.38, 3, 5.4}
!NOTES 3D NOESY: noesy100- 298 139 33
!Dont see 40hb*-37ha or 37ha-40hb*
!Ser 41d
!MED
assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
! {vw, 4.20, 6*, 0}, not in 4D, but only assignment that makes sense
assign (segid="sbm1" and resid 39 and name hn) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 39 and name hn) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
! {vw, 9.18, 5*, 0}
!dont see 38ha-41hb*
!NOTES 3D NOESY: noesy100- 394 181 44
! (nh- 6.70ppm; n= 111.79) hn97 mult peak with 98/99
!Ser 41e (nh- 6.71ppm; n= 112.27) hn98
!NOTES 3D NOESY: noesy100- 393 ~181 43
! 7.41 is dispersive
!NOTES 4D CN: overlaps Ser 41d
!Ser 41f (nh- 6.78ppm; n= 112.75) hn99
!NOTES 3D NOESY: noesy100- 387 ~178 43
! 7.41 is dipsersive
!NOTES 4D CN: Ser41f missing or too weak
!His 42d
!MED
assign (segid="sbm1" and resid 40 and name ha) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 40 and name ha) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
! {vw, 5.04, 6*, 0}
!NOTES 3D NOESY: noesy100- 135 70 27
!His 42e (nh- 9.57ppm; n= 122.25) hn105
!NOTES 3D NOESY: noesy100- 148 75 28
!His 42f (nh- 9.46ppm; n= 121.37) hn100
!NOTES 3D NOESY: noesy100- 157 79 29
!Phe 43d
!MED
assign (segid="sbm1" and resid 40 and name ha) (segid="sbm1" and resid 43 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 40 and name ha) (segid="sbm2" and resid 43 and name hn) 1.8 0 4.2
! {vw, 5.04, 6*, 0}
!R assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 3.2
! {w, 0.92, 4}
assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 43 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 43 and name hn) 1.8 0 4.2
! {vw, 0.72, 6*, 2.9}
assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 3.2
! {w, 0.64, 7, 5.4}
!NOTES 3D NOESY: noesy100- 242 116 25
! ha dispersive
!Phe 43e (nh- 8.33ppm; n= 123.78) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26
!Phe 43f (nh- 8.06ppm; n= 123.22) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26
!Leu 44d
!MED
assign (segid="sbm1" and resid 47 and name hd*) (segid="sbm1" and resid 44 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 47 and name hd*) (segid="sbm2" and resid 44 and name hd*) 1.8 0 1.5
! {m, 0.92, 11, 4.9}
assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 44 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 44 and name hd*) 1.8 0 3.2
! {w, 1.00, 4, 3.9}
!RS assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 44 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 44 and name hd*) 1.8 0 3.2
! {w, 1.77, 4, 3.9}
!43hn - 44hn assign weak b/c may overlap w/hn[115]
!NOTES 3D NOESY: noesy100- ~254 ~120 39
! alpha- 4.04 ppm (8) ~279 ovlps N38 an-4[9/31] & M7 an-4[8/70]
! beta- 1.75 ppm (10) 363 ovlps M7 bn-1[8/83]
! NN-1 (hn102) 8.50ppm, (9/2), 115 ovlps nn[43]
!Leu 44e (nh- 8.28ppm; n= 115.41) hn12
!NOTES 3D NOESY: noesy100- ~257 ~122 39
! NN-1 (hn103) 8.33ppm, (), could ovlp hn12
!Leu 44f (nh- 8.15ppm; n= 115.33) hn11
!NOTES 3D NOESY: noesy100- 268 ~128 39
! NN-1 (hn123)8.06ppm, (5), 131 nearly ovlps hn11
!NOTES 4D CN: too weak and overlapped
!Glu 45
!MED
!amb assign (segid="sbm1" and resid 40 and name hb*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 40 and name hb*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
! {vw, 2.05, 1, 1.0, amb}, V80hb at 2.05 also
!amb assign (segid="sbm1" and resid 42 and name ha) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 42 and name ha) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
! {vw?, 4.68/59.6, 5/3*, ncn}
!M assign (segid="sbm1" and resid 43 and name hn) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 43 and name hn) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
! {vw, 8.47, 2*, 0}
!amb/SD? assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb/SD? assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
! {vw, 7.22, 1, 2.4, amb}
!amb assign (segid="sbm1" and resid 47 and name hb) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 47 and name hb) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
! {vw, 1.78, 6ov&3, 0, cn}
!NOTES 3D NOESY: noesy100- 338 157 33
!Glu 45e (nh- 7.35ppm; n= 118.63) hn36
!NOTES 3D NOESY: noesy100- 338 157 33
! NOE to 8.15 verifies that d/f overlap
!Glu 45f (nh- 7.32ppm; n= 118.63) hn37
!NOTES 3D NOESY: noesy100- 340 159 33
! NN-2 (hn103) 8.3ppm, (), could ovlp nn-1!
!Glu 46d
!Glu 46e
!Glu 46f
!MED
assign (segid="sbm1" and resid 44 and name ha) (segid="sbm1" and resid 46 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 44 and name ha) (segid="sbm2" and resid 46 and name hn) 1.8 0 3.2
! {w, 4.07, 5, 0, cn, amb}
!art/SD? assign (segid="sbm1" and resid 44 and name hn) (segid="sbm1" and resid 46 and name hn) 1.8 0 3.2
!art/SD? assign (segid="sbm2" and resid 44 and name hn) (segid="sbm2" and resid 46 and name hn) 1.8 0 3.2
! {w, 8.17, 5*, 0, amb}, sees 44f-hn at 8.17 and 44de-hn at 8.28/31
assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 46 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 46 and name hn) 1.8 0 3.2
! {w, 0.75, 2, 3.4} could be 47hg2* also
!NOTES 3D NOESY: noesy100- 313 ~146 32
! NN (hn116) 7.82ppm, (8/2), ~140 nearly ovlps hn45
! beta-N-1 (hn36) 2.22ppm, (10/2), could ovlp beta
!Ile 47
!MED
assign (segid="sbm1" and resid 44 and name ha) (segid="sbm1" and resid 47 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 44 and name ha) (segid="sbm2" and resid 47 and name hd*) 1.8 0 3.2
! {w, 4.04, 7}
!R assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 47 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 47 and name hd*) 1.8 0 1.5
! {m, 0.71, 11}
assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 3.2
! {w, 0.71, ~5}
!R assign (segid="sbm1" and resid 49 and name hn) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 49 and name hn) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 1.5
! {m, 7.68, 6}
!art/SD? assign (segid="sbm1" and resid 49 and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!art/SD? assign (segid="sbm2" and resid 49 and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
! {vw, 4.75, 1}
!amb assign (segid="sbm1" and resid 49 and name hg*) (segid="sbm1" and resid 47 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 49 and name hg*) (segid="sbm2" and resid 47 and name hd*) 1.8 0 4.2
! {vw, 2.06, 2} looks too far
assign (segid="sbm1" and resid 50 and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 50 and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 1.5
! {m?, 3.62, >>10}
assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 3.2
! {w, 2.13, 7}
!RS assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 3.2
! {w, 1.92, 5}
!assign (segid="sbm1" and resid 50 and name hg*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!assign (segid="sbm2" and resid 50 and name hg*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
! {vw, 2.34/33.1, 2}{DJW removed}
!NOTES 3D NOESY: noesy100-302 141 28 (values from HOHAHA-HSQC)
! hn too weak to observe in 3D or 4D
!Ile 47e? (nh- 7.81ppm) N= 122.25 hn116 very weak peak
!NOTES 4D CN: too weak
!Lys 48
!nitrogen data too weak
!INTRA
!SEQ
!MED
!LONG
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 217 105 20
! an-1 and he could overlap
!NOTES 4D CN: too weak
!Glu 49
!MED
assign (segid="sbm1" and resid 47 and name ha) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 47 and name ha) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
! {w, 3.96, 5}
assign (segid="sbm1" and resid 47 and name hg2*) (segid="sbm1" and resid 49 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 47 and name hg2*) (segid="sbm2" and resid 49 and name hn) 1.8 0 1.7
! {s, 0.75, 12}
!amb assign (segid="sbm1" and resid 47/53 and name hd/g2*) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 47/53 and name hd/g2*) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
! {w, ~0.97?, 3, 1.5}
!amb assign (segid="sbm1" and resid 52 and name hn) (segid="sbm1" and resid 49 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 52 and name hn) (segid="sbm2" and resid 49 and name hn) 1.8 0 4.2
! {vw, 7.05, 5*, 0, amb - side peak}
!amb assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
! {w, 0.90-7?, 3, 1.5}
!NOTES 3D NOESY: noesy100- 304 ~141 31
! NN (hn88) 8.5ppm, , ~113 ovlps nn-1
! NN-2 (hn116) 7.8ppm, (), could ovlp hn59
!NOTES 4D CN: plane overlaps K55, so any NOEs from the CN could be to K55hn
!Gln 50
!MED
!SD? assign (segid="sbm1" and resid 47 and name ha) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 47 and name ha) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
! {vw, 3.93, 4*}
!amb assign (segid="sbm1" and resid 47 and name hg2*) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 47 and name hg2*) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
! {vw, 0.75, 9*, amb}
assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 50 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 50 and name ha) 1.8 0 1.5
! {m, 2.11, 9ov?}
!amb assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
! {vw, 0.94, 1, 1.5, amb} 53hg1*(0.96) further but closer in CS than 53hg2*(0.90)
!art? assign (segid="sbm1" and resid 48 and name hd*) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 48 and name hd*) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
! {vw, 1.48, 3*, 1.0, amb}
assign (segid="sbm1" and resid 52 and name hn) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name hn) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
! {vw, 7.06, 9*, 0}
!NOTES 3D NOESY: noesy100- 237 113 22
!NOTES 4D CN: close to D23 in H and N, baseline troulbes at N=11, h=515-525
!Glu 51
!MED
!assign (segid="sbm1" and resid 47 and name hg2*) (segid="sbm1" and resid 51 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 47 and name hg2*) (segid="sbm2" and resid 51 and name hn) 1.8 0 4.2
! {vw, 0.75, 1, 1.5, amb}{DJW removed}
!amb assign (segid="sbm1" and resid 49 and name hn) (segid="sbm1" and resid 51 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 49 and name hn) (segid="sbm2" and resid 51 and name hn) 1.8 0 3.2
! {w, 7.71, 6, 0}, 49hn not see 9.15 and off in CS (49hn at 7.74)
assign (segid="sbm1" and resid 53 and name hn) (segid="sbm1" and resid 51 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 53 and name hn) (segid="sbm2" and resid 51 and name hn) 1.8 0 4.2
! {w, 6.78, 9*, 0}
!assign (segid="sbm1" and resid 54 and name hn) (segid="sbm1" and resid 51 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 54 and name hn) (segid="sbm2" and resid 51 and name hn) 1.8 0 4.2
! {vw, 8.64, 1, 0, amb}{DJW removed}
assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 51 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 51 and name ha) 1.8 0 3.2
! {w?, 2.65, 14, 1.0}
!NOTES 3D NOESY: noesy100- 184 90 36
! NN-2 (hn59) 7.71ppm, (6), 144 ovlps hn[25]H25 nn[27]
! beta-N-1 (hn88) 1.9ppm, (), could ovlp beta, beta and beta-1 carbons also overlap
!Val 52
!MED
!amb assign (segid="sbm1" and resid 49 and name hb*) (segid="sbm1" and resid 52 and name hg2*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 49 and name hb*) (segid="sbm2" and resid 52 and name hg2*) 1.8 0 1.5
! {g<, m, 2.06, 13, 3.9} 51hb* probably ovlps and 50hb1 may also
!RS assign (segid="sbm1" and resid 49 and name hb*) (segid="sbm1" and resid 52 and name hg*) 1.8 0 1.5
!RS assign (segid="sbm2" and resid 49 and name hb*) (segid="sbm2" and resid 52 and name hg*) 1.8 0 1.5
! {g<, m, 1.92, 11, 3.9} 50hb2 may ovlp
!assign (segid="sbm1" and resid 49 and name hg*) (segid="sbm1" and resid 52 and name hg2*) 1.8 0 2.4
!assign (segid="sbm2" and resid 49 and name hg*) (segid="sbm2" and resid 52 and name hg2*) 1.8 0 2.4
! {g<, mw, 2.20, 8ovlp, 3.9}{DJW removed based on ambiguities}
assign (segid="sbm1" and resid 50 and name hn) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 50 and name hn) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
! {vw, 8.55, ~5*, 0, amb}
!assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
! {vw?, 2.16, 6, 1.0, cn} viol for wk asbd9
!amb/SD? assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 52 and name hn) 1.8 0 3.2
!amb/SD? assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 52 and name hn) 1.8 0 3.2
! {w?, 2.03, 8ov, 1.0, cn}
!R assign (segid="sbm1" and resid 54 and name hn) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 54 and name hn) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
! {vw, 8.66, 2, 0}
!assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
! {vw, 2.65, 7*, 1.0, amb}{DJW removed}
!assign (segid="sbm1" and resid 55 and name hn) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 55 and name hn) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
! {vw, 7.76, 8*, 0, amb}
assign (segid="sbm1" and resid 55 and name hb*) (segid="sbm1" and resid 52 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 55 and name hb*) (segid="sbm2" and resid 52 and name ha) 1.8 0 1.5
! {m, 1.96, 9?, 0}
!amb assign (segid="sbm1" and resid 55 and name hd*) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 55 and name hd*) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
! {vw, 1.65, 6ov?, 1.0} A83hb* at ~1.65 and it looks much closer
!amb assign (segid="sbm1" and resid 55 and name hd*) (segid="sbm1" and resid 52 and name hg*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 55 and name hd*) (segid="sbm2" and resid 52 and name hg*) 1.8 0 3.2
! {g', w, 1.63, 5, 4.4} could be inter?
!NOTES 3D NOESY: noesy100- 365 168 34
!Val 53
!MED
!art? assign (segid="sbm1" and resid 48 and name hb*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 48 and name hb*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
! {vw#, 1.71, 1, 2.5}
!art? assign (segid="sbm1" and resid 48 and name hd*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 48 and name hd*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
! {vw, 1.49, 2, 2.5}
assign (segid="sbm1" and resid 50 and name ha) (segid="sbm1" and resid 53 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 50 and name ha) (segid="sbm2" and resid 53 and name hn) 1.8 0 2.4
! {mw, 3.63, 8ov/2, 0, cn} 52ha at 3.63, 50ha at 3.60
assign (segid="sbm1" and resid 50 and name ha) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 50 and name ha) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 3.2
! {w, 3.62, 7, 1.5}
!art? assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
! {vw, 1.92, 2, 2.5}
!art? assign (segid="sbm1" and resid 50 and name hg*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 50 and name hg*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
! {vw, 2.34, 1, 2.5}
assign (segid="sbm1" and resid 51 and name hn) (segid="sbm1" and resid 53 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 51 and name hn) (segid="sbm2" and resid 53 and name hn) 1.8 0 3.2
! {w, 9.18, 7*, 0}
assign (segid="sbm1" and resid 51 and name ha) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 51 and name ha) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
! {w, 4.09, 5*, 0, amb}
!R assign (segid="sbm1" and resid 55 and name hn) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 55 and name hn) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
! {vw, 7.79, 7*, 0}
!amb assign (segid="sbm1" and resid 56 and name hb) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 56 and name hb) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
! {vw, 2.35, 1, 1.0, cn} 50hg*. 51hg*, 56hb all at 2.35 - 56hb close enough for vw
assign (segid="sbm1" and resid 56 and name hb) (segid="sbm1" and resid 53 and name ha) 1.8 0 1.7
assign (segid="sbm2" and resid 56 and name hb) (segid="sbm2" and resid 53 and name ha) 1.8 0 1.7
! {m?, 2.34, 4, 0} med relative to others
assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
! {vw, 1.21, 5*, 1.5, amb}
!assign (segid="sbm1" and resid 57 and name hg*) (segid="sbm1" and resid 53 and name hg1*) 1.8 0 2.4
!assign (segid="sbm2" and resid 57 and name hg*) (segid="sbm2" and resid 53 and name hg1*) 1.8 0 2.4
! {mw, 2.77/32.9, 7, 2.5}{DJW removed}
!SD? assign (segid="sbm1" and resid 57 and name he*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 57 and name he*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
! {vw, 2, 1.92, 3.0}
!NOTES 3D NOESY: noesy100- 387 178 32
! beta-N-1 (hn2.0) 2.0ppm, (10/2),could ovlp beta, ovlps in Carbon as well
!Asp 54
!MED
assign (segid="sbm1" and resid 50 and name ha) (segid="sbm1" and resid 54 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 50 and name ha) (segid="sbm2" and resid 54 and name hn) 1.8 0 3.2
! {w, 3.66, 9ov?, 0, amb} 52ha at 3.63
!assign (segid="sbm1" and resid 51 and name hn) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 51 and name hn) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
! {vw, 9.18, 6*, 0, amb}{DJW removed}
assign (segid="sbm1" and resid 51 and name ha) (segid="sbm1" and resid 54 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 51 and name ha) (segid="sbm2" and resid 54 and name hn) 1.8 0 1.7
! {m?, 4.09, 10ovlp?, 0}
assign (segid="sbm1" and resid 52 and name hn) (segid="sbm1" and resid 54 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 52 and name hn) (segid="sbm2" and resid 54 and name hn) 1.8 0 3.2
! {w, 7.06, 4, 0}
assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
! {w, 3.63, 9ov?, 0, amb}
!SD? assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 54 and name hn) 1.8 0 3.2
!SD? assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 54 and name hn) 1.8 0 3.2
! {w, 1.24, 4, 0, amb} off in CS shaould be 1.21 for 56hg1*
!R assign (segid="sbm1" and resid 56 and name hn) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 56 and name hn) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
! {vw, 8.06, 9*, 0}
!amb assign (segid="sbm1" and resid 56 and name hb) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 56 and name hb) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
! {vw?, 2.35, 6ov?, 0, amb} 57hb1 at 2.33
!assign (segid="sbm1" and resid 57 and name hn) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 57 and name hn) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
! {vw, 8.33, 2, 0, amb}{DJW removed}
!amb assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
! {w?, 2.35, 6ov?, 1.0, amb} 56hb at 2.35
assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 54 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 54 and name ha) 1.8 0 1.5
! {m, 2.29, 9, 1.0}
!RS assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 54 and name ha) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 54 and name ha) 1.8 0 4.2
! {w, 1.87, 3, 1.0}
!amb assign (segid="sbm1" and resid 57 and name hg*) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 57 and name hg*) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
! {vw, 2.87, 2, 1.0, amb}
!NOTES 3D NOESY: noesy100- 227 108 31
! V52 alpha-N-2 (hn34) 3.66ppm, (9/2), 293 could ovlp an-4
! Q50 alpha-N-4 (hn88) 3.66ppm, (9/2), 293 could ovlp an-2
!NOTES 4D CN: close to O1 in D1
!Lys 55
!hn nearly ovlps E49
!MED
assign (segid="sbm1" and resid 51 and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 51 and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
! {w, 4.09, ?, 0, amb}
assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.7
! {m, 3.66, 9ov, 0}
!assign (segid="sbm1" and resid 52 and name hn) (segid="sbm1" and resid 55 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 52 and name hn) (segid="sbm2" and resid 55 and name hn) 1.8 0 4.2
! {vw, 7.06, 8*, 0, amb}{DWJ removed}
assign (segid="sbm1" and resid 53 and name hn) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 53 and name hn) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
! {w, 6.81, 9*, 0}
assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 4.2
! {w, 3.36, 1, 0}
assign (segid="sbm1" and resid 57 and name hn) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 57 and name hn) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
! {w, 8.31, 2, 0}
!amb assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 55 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 55 and name hn) 1.8 0 4.2
! {vw, 2.35, >10/4, 1.0, cn}
assign (segid="sbm1" and resid 58 and name hb*) (segid="sbm1" and resid 55 and name ha) 1.8 0 1.1
assign (segid="sbm2" and resid 58 and name hb*) (segid="sbm2" and resid 55 and name ha) 1.8 0 1.1
! {s?, 2.11, 15?, 0}
!NOTES 3D NOESY: noesy100- 302 141 31
!NOTES 4D CN: plane overlaps E49, so NOEs from 4D CN could be to E49 instead
!Val 56
!MED
assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 56 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 56 and name hn) 1.8 0 3.2
! {w, 3.6, 4, 0, ncn}
!assign (segid="sbm1" and resid 53 and name hn) (segid="sbm1" and resid 56 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 53 and name hn) (segid="sbm2" and resid 56 and name hn) 1.8 0 4.2
! {vw, 3.36, 7*, 0, amb}{DJW removed}
assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.7
! {m?, 3.36, 6, 0, ncn, amb}
assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 1.5
! {m?, 3.34, 11, 1.5}
assign (segid="sbm1" and resid 54 and name hn) (segid="sbm1" and resid 56 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 54 and name hn) (segid="sbm2" and resid 56 and name hn) 1.8 0 3.2
! {w, 8.66, 2, 0}
!assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 56 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 56 and name hn) 1.8 0 4.2
! {vw, 2.65, 2, 0, amb}{DJW removed}
!amb assign (segid="sbm1" and resid 58 and name hn) (segid="sbm1" and resid 56 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 58 and name hn) (segid="sbm2" and resid 56 and name hn) 1.8 0 3.2
! {w?, 8.27, >10ov, 0, amb}
assign (segid="sbm1" and resid 59 and name hb) (segid="sbm1" and resid 56 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 59 and name hb) (segid="sbm2" and resid 56 and name ha) 1.8 0 3.2
! {w, 4.42, 1, 0}
!NOTES 3D NOESY: noesy100- 278 131 27
! E58 NN+2 (hn39) 8.27ppm, (), could ovlp nn
! V52 alpha-N-4 (hn34) 3.66ppm, (10/2), ~293, could ovlp ha
!Met 57
!MED
assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 57 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 57 and name hn) 1.8 0 3.2
! {w, 3.36, 3, 0}
!assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 57 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 57 and name hn) 1.8 0 3.2
! {w, 0.96, 6, 1.5, amb}
!assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 57 and name he*) 1.8 0 1.5
!assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 57 and name he*) 1.8 0 1.5
! {m, 0.85, 12, 3.0}{DJW removed}
assign (segid="sbm1" and resid 54 and name ha) (segid="sbm1" and resid 57 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 54 and name ha) (segid="sbm2" and resid 57 and name hn) 1.8 0 3.2
! {w, 4.28, 3, 0, ncn, amb}
!R assign (segid="sbm1" and resid 55 and name hn) (segid="sbm1" and resid 57 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 55 and name hn) (segid="sbm2" and resid 57 and name hn) 1.8 0 4.2
! {vw, 7.79, 7*, 0}
assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 57 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 57 and name ha) 1.8 0 2.4
! {mw?, 1.70, 7?, 1.0}
!RS assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 57 and name ha) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 57 and name ha) 1.8 0 4.2
! {vw, 1.26, *, 1.0}
!assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 57 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 57 and name hn) 1.8 0 4.2
! {vw, 0.39, 6*, 2.9, amb}
assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 57 and name he*) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 57 and name he*) 1.8 0 4.2
! {vw, 0.36, 6, 4.4} 60hd1* sees only vw 57he*
!60hb1-57ha very weak at d2=4.04
!NOTES 3D NOESY: noesy100- 256 ~121 37
! E58 NN (hn39) 8.27ppm, (>10/2), ~123 ovlps hn19
! V56 beta-N-1 (hn80) 2.33ppm, (10/2), ovlps hb2 in H and C
!Glu 58
!MED
assign (segid="sbm1" and resid 54 and name ha) (segid="sbm1" and resid 58 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 54 and name ha) (segid="sbm2" and resid 58 and name hn) 1.8 0 3.2
! {w, 4.28, 2, 0, ncn, amb}
!amb assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 58 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 58 and name hn) 1.8 0 3.2
! {w, 2.65, 3, 1.0, amb}
assign (segid="sbm1" and resid 55 and name ha) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 55 and name ha) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.7
! {m, 4.15, 9, 0, ncn, amb}
assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 58 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 58 and name hn) 1.8 0 4.2
! {w, 3.60, 9*, 0}
!amb assign (segid="sbm1" and resid 60 and name hn) (segid="sbm1" and resid 58 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 60 and name hn) (segid="sbm2" and resid 58 and name hn) 1.8 0 3.2
! {w, 7.76, 6, 0}
assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 58 and name ha) 1.8 0 1.1
assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 58 and name ha) 1.8 0 1.1
! {s, 2.65, 10, 1.0}
!NOTES 3D NOESY: noesy100- 260 123 33
!NOTES 4D CN
! M57 NN-1 (hn19) 8.30ppm, (), could ovlp hn39
! T59 NN (hn18) 8.04ppm, (12), 132 could ovlp nn-2[80]
!Thr 59
!MED
assign (segid="sbm1" and resid 55 and name ha) (segid="sbm1" and resid 59 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 55 and name ha) (segid="sbm2" and resid 59 and name hn) 1.8 0 3.2
! {w, 4.15, 5, 0, amb}
!amb assign (segid="sbm1" and resid 55 and name hg*) (segid="sbm1" and resid 59 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 55 and name hg*) (segid="sbm2" and resid 59 and name hn) 1.8 0 3.2
! {w, 1.51, 3, 1.0, amb}
assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.7
! {m, 3.60, 8, 0, amb}
!assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
! {vw?, 0.83, 3, 1.5, amb}
!assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 3.2
!assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 3.2
! {w, 3.55, 5, 1.5}
!amb assign (segid="sbm1" and resid 57 and name hn) (segid="sbm1" and resid 59 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 57 and name hn) (segid="sbm2" and resid 59 and name hn) 1.8 0 3.2
! {w, 8.28, 14? ovlp 58hn, 0, amb}
!art? assign (segid="sbm1" and resid 62 and name hg*) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 62 and name hg*) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 4.2
! {vw, 2.34, 2, 2.5}
!assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
! {vw, 2.67, 1, 1.0, amb}
assign (segid="sbm1" and resid 62 and name hb*) (segid="sbm1" and resid 59 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 62 and name hb*) (segid="sbm2" and resid 59 and name ha) 1.8 0 2.4
! {mw?, 2.11, 7, 1.0e
!assign (segid="sbm1" and resid 62 and name hb*) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 3.2
!assign (segid="sbm2" and resid 62 and name hb*) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 3.2
! {w, 2.27, 5, 2.5}
!NOTES 3D NOESY: noesy100- 281 132 37
! NN-1 (hn39) 8.2ppm, (14), 123 could ovlp nn-2[19]
! NN-2 (hn19) 8.3ppm, (14/2), could ovlp nn-1[39]
!Leu 60
!MED
assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
! {vw, 3.60, 9*, 0}
!SD? assign (segid="sbm1" and resid 56 and name hb) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 56 and name hb) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
! {vw, 2.35, 1, 0, amb}
!assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
! {vw, 0.83, ~10*/6, 1.5}
!assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 1.5
!assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 1.5
! {d', m, 0.78, 10, 4.4}{DJW removed}
!R assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 3.2
! {d'', w, 0.78, 5, 4.4}
assign (segid="sbm1" and resid 57 and name ha) (segid="sbm1" and resid 60 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 57 and name ha) (segid="sbm2" and resid 60 and name hn) 1.8 0 2.4
! {mw, 4.04, 5, 0, cn, amb}
!SD? assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
! {vw, 1.89, 3, 1.0, amb}
assign (segid="sbm1" and resid 57 and name ha) (segid="sbm1" and resid 60 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 57 and name ha) (segid="sbm2" and resid 60 and name hd*) 1.8 0 3.2
! {d', w, 4.05, 5, 2.9}
!R assign (segid="sbm1" and resid 58 and name hn) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 58 and name hn) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
! {vw, 8.31, 1, 0}
assign (segid="sbm1" and resid 58 and name ha) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 58 and name ha) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
! {w, 4.04, 4, 0, cn, amb}
!art? assign (segid="sbm1" and resid 63 and name ha) (segid="sbm1" and resid 60 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 63 and name ha) (segid="sbm2" and resid 60 and name hd*) 1.8 0 4.2
! {d'', vw, 4.97, 3, 2.9}
!NOTES 3D NOESY: noesy100- 298 140 29
! D61 NN (hn20) 7.7ppm, (11), ovlps L60 hn[68]
!Asp 61
!MED
assign (segid="sbm1" and resid 57 and name ha) (segid="sbm1" and resid 61 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 57 and name ha) (segid="sbm2" and resid 61 and name hn) 1.8 0 3.2
! {w, 4.03, 10ovlp?, amb} 58ha at 4.03, 59hb at 3.98
!amb assign (segid="sbm1" and resid 57 and name hg*) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 57 and name hg*) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
! {vw, 2.84, 1, amb}
!assign (segid="sbm1" and resid 58 and name hn) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 58 and name hn) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
! {vw, 8.28, 7*, amb}
assign (segid="sbm1" and resid 58 and name ha) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 58 and name ha) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.7
! {m?, 4.01, 10?, 0, ncn, amb} 57ha at 4.03, 59hb at 3.98
!assign (segid="sbm1" and resid 58 and name hg*) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 58 and name hg*) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
! {vw, 2.27, 1, 1.0, amb}
assign (segid="sbm1" and resid 59 and name hn) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 59 and name hn) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
! {vw, 8.04, 9*, 0}
!amb/SD? assign (segid="sbm1" and resid 59 and name hg2*) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!amb/SD? assign (segid="sbm2" and resid 59 and name hg2*) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
! {vw, 1.37, 1, 1.5, amb}, 33hg1 may be at 1.37
!assign (segid="sbm1" and resid 62 and name hb*) (segid="sbm1" and resid 61 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 62 and name hb*) (segid="sbm2" and resid 61 and name hn) 1.8 0 3.2
! {w, 2.11, 7, 1.0, amb}
!amb assign (segid="sbm1" and resid 63/76 and name hn/ring) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 63/77 and name hn/ring) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
! {vw, 7.25, 9*, 0} off in CS for 63 at 7.21
!NOTES 3D NOESY: noesy100- 304 142 36
! NN-1 (hn68) 7.81ppm, (25/3), could ovlp D61 hn20
! NN (hn53) 7.78ppm, (25/3), could ovlp D61 hn20
!Glu 62
assign (segid="sbm1" and resid 58 and name ha) (segid="sbm1" and resid 62 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 58 and name ha) (segid="sbm2" and resid 62 and name hn) 1.8 0 3.2
! {w?, 4.04, ?, 0, amb} ovlps other peak at 3.98
assign (segid="sbm1" and resid 59 and name ha) (segid="sbm1" and resid 62 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 59 and name ha) (segid="sbm2" and resid 62 and name hn) 1.8 0 2.4
! {mw, 3.98, 11&5, 0}
!assign (segid="sbm1" and resid 59 and name hg2*) (segid="sbm1" and resid 62 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 59 and name hg2*) (segid="sbm2" and resid 62 and name hn) 1.8 0 4.2
! {vw, 1.38, 1, 1.5, amb}
assign (segid="sbm1" and resid 60 and name hn) (segid="sbm1" and resid 62 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 60 and name hn) (segid="sbm2" and resid 62 and name hn) 1.8 0 3.2
! {w?, 7.8, ?, 0}
assign (segid="sbm1" and resid 60 and name ha) (segid="sbm1" and resid 62 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 60 and name ha) (segid="sbm2" and resid 62 and name hn) 1.8 0 3.2
! {w, 3.85, 4*, 0, amb}
assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 62 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 62 and name hn) 1.8 0 4.2
! {vw, 1.21, 3ovlp?, 1.0, amb} 33hg2 1.21
!SD? assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 62 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 62 and name hn) 1.8 0 4.2
! {vw, 0.39, 4*, 2.9, amb}
!NOTES 3D NOESY: noesy100- 301 141 32
! NN-1 (hn20) 7.74ppm, (), ovlps E62 hn53
! NN-2 (hn68) 7.81ppm, (), ovlps E62 hn53
!Asp 63
!MED
assign (segid="sbm1" and resid 60 and name ha) (segid="sbm1" and resid 63 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 60 and name ha) (segid="sbm2" and resid 63 and name hn) 1.8 0 3.2
! {w, 3.86, 5, 0, amb} S30hb* and G66ha2 at 3.88
!assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 63 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 63 and name hn) 1.8 0 4.2
! {vw, 0.07, 3*, 2.9, amb}{DJW removed}
!amb assign (segid="sbm1" and resid 61 and name hn) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.1
!amb assign (segid="sbm2" and resid 61 and name hn) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.1
! {s?, 7.74, ?, 0}
!amb assign (segid="sbm1" and resid 66 and name ha*) (segid="sbm1" and resid 63 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 66 and name ha*) (segid="sbm2" and resid 63 and name hn) 1.8 0 3.2
! {w?, 4.12, 12ovlp, amb} G62ha at 4.12 also
!amb assign (segid="sbm1" and resid 66 and name ha*) (segid="sbm1" and resid 63 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 66 and name ha*) (segid="sbm2" and resid 63 and name hn) 1.8 0 4.2
! {vw?, 3.86-8?, 5, 1.0, amb} S30hb* also at 3.88, 60ha at 3.85
!NOTES 3D NOESY: noesy100- 350 162 34
! E62 NN-1 (hn53) 7.79ppm, (14/2), 141 could ovlp nn-2[20]
! D61 NN-2 (hn20) 7.74ppm, (14/2), 141 could ovlp nn-1[53]
!Gly 64
!MED
!assign (segid="sbm1" and resid 61 and name ha) (segid="sbm1" and resid 64 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 61 and name ha) (segid="sbm2" and resid 64 and name hn) 1.8 0 4.2
! {vw, 4.39, 5*} 59ha at 4.32 but peak seems to be right on 4.39
!assign (segid="sbm1" and resid 62 and name hn) (segid="sbm1" and resid 64 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 62 and name hn) (segid="sbm2" and resid 64 and name hn) 1.8 0 3.2
! {w, 7.79, 3}{DJW removed}
assign (segid="sbm1" and resid 62 and name ha) (segid="sbm1" and resid 64 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 62 and name ha) (segid="sbm2" and resid 64 and name hn) 1.8 0 3.2
! {vw, 4.11, 1} 66ha1 also at 4.12, use 62ha since sees wk 62hn
assign (segid="sbm1" and resid 62 and name hb*) (segid="sbm1" and resid 64 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 62 and name hb*) (segid="sbm2" and resid 64 and name hn) 1.8 0 4.2
! {vw, 2.57, ~8*, amb}{modified from 62 to 63 beta-N; DJW}
!amb assign (segid="sbm1" and resid 29/65 and name he*/b1) (segid="sbm1" and resid 64 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 29/65 and name he*/b1) (segid="sbm2" and resid 64 and name hn) 1.8 0 4.2
! {vw, 2.81, 4*, 0, amb}
!R assign (segid="sbm1" and resid 66 and name hn) (segid="sbm1" and resid 64 and name hn) 1.8 0 ?
!R assign (segid="sbm2" and resid 66 and name hn) (segid="sbm2" and resid 64 and name hn) 1.8 0 ?
! {?, 8.0, ?, 0}
!NOTES 3D NOESY: noesy100- 290 136 49
! G66 NN+2 (hn4) 8.09ppm, (), could ovlp nn
!Asp 65
!MED
assign (segid="sbm1" and resid 63 and name hn) (segid="sbm1" and resid 65 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 63 and name hn) (segid="sbm2" and resid 65 and name hn) 1.8 0 4.2
! {vw, 7.2, 4*}
assign (segid="sbm1" and resid 63 and name ha) (segid="sbm1" and resid 65 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 63 and name ha) (segid="sbm2" and resid 65 and name hn) 1.8 0 3.2
! {w, 5.02, 3}{modified to 64 from 63; DJW}
assign (segid="sbm1" and resid 63 and name hb*) (segid="sbm1" and resid 65 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 63 and name hb*) (segid="sbm2" and resid 65 and name hn) 1.8 0 4.2
{amb NOE that overlaps own beta, but it seems to fit; also own beta looks a little funny; DJW}
!NOTES 3D NOESY: noesy100- 274 129 38
! NN (hn4) 8.09ppm, (24/2), could ovlp hn16
!Gly 66
!MED
assign (segid="sbm1" and resid 63 and name ha) (segid="sbm1" and resid 66 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 63 and name ha) (segid="sbm2" and resid 66 and name hn) 1.8 0 4.2
! {vw, 5.02, 7*, 0}, could be dispersive 67ha at 5.07, 63ha looks too far
assign (segid="sbm1" and resid 64 and name hn) (segid="sbm1" and resid 66 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 64 and name hn) (segid="sbm2" and resid 66 and name hn) 1.8 0 3.2
! {w, 7.95, 3, 0{DJW removed for now}
!NOTES 3D NOESY: noesy100- 274 129 47
! D65 NN-1 (hn16) 8.09ppm, (), ovlps hn4
!Glu 67
!MED
assign (segid="sbm1" and resid 65 and name hn) (segid="sbm1" and resid 67 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 65 and name hn) (segid="sbm2" and resid 67 and name hn) 1.8 0 3.2
! {?, 8.09, ?, 0} 66hn also at 8.09
!assign (segid="sbm1" and resid 65 and name ha) (segid="sbm1" and resid 67 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 65 and name ha) (segid="sbm2" and resid 67 and name hn) 1.8 0 3.2
! {vw, 4.91, 8*ovlp, 0} 65ha at 4.88 and K28ha 4.93, 65ha looks too far
!NOTES 3D NOESY: noesy100- 241 115 33
! D65 NN-2 (hn16) 8.09ppm, (), could ovlp nn-1
!Cys 68
!MED
!NOTES 3D NOESY: noesy100- 164 82 31
! X/Y= R20hg1,hg2 not in 4D NOESY, also observed for G66
!NOTES 4D CN
! K26ha 4 ctrs in 4D 9* in 3D go with 2
! K28ha 6ctrs in 4D 3 in 3D go with 4
!Asp 69
!MED
!SD? assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
! {vw, 5.04, 3*, amb}
assign (segid="sbm1" and resid 71 and name hn) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 71 and name hn) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
! {vw, 7.95, 2*}
assign (segid="sbm1" and resid 72 and name hn) (segid="sbm1" and resid 69 and name hn) 1.8 0 2.8
assign (segid="sbm2" and resid 72 and name hn) (segid="sbm2" and resid 69 and name hn) 1.8 0 2.8
! {w, 8.36, 4}{DJW removed}
assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
! {vw, 3.98, 8*, amb}
assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 2.4
! {mw?, 2.35, ~13/8, ncn} 72hg22 at 2.33 probably contributes
!RS assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 3.2
! {w, 2.13, 8/6, ncn} 72hb2 at 7.09
assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 69 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 69 and name hn) 1.8 0 3.2
! {w, 2.49, 4/3, ncn}
!RS assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 69 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 69 and name hn) 1.8 0 3.2
! {w, 2.34, ~13/5, ncn}
!NOTES 3D NOESY: noesy100- 233 111 27
!Phe 70
!MED
assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 70 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 70 and name ha) 1.8 0 3.2
! {w?, 3.33, ?, 1.0}
assign (segid="sbm1" and resid 73 and name hn) (segid="sbm1" and resid 70 and name ha) 1.8 0 1.7
assign (segid="sbm2" and resid 73 and name hn) (segid="sbm2" and resid 70 and name ha) 1.8 0 1.7
!RS assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 70 and name ha) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 70 and name ha) 1.8 0 3.2
! {w?, 3.22, ?, 1.0}
!NOTES 3D NOESY: noesy100- 181 89 32
!Gln 71
!MED
assign (segid="sbm1" and resid 69 and name hn) (segid="sbm1" and resid 71 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 69 and name hn) (segid="sbm2" and resid 71 and name hn) 1.8 0 3.2
! {w, 8.5, 4?, 0}
assign (segid="sbm1" and resid 69 and name ha) (segid="sbm1" and resid 71 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 69 and name ha) (segid="sbm2" and resid 71 and name hn) 1.8 0 4.2
! {vw, 5.34, 7*, 0}
assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 71 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 71 and name hn) 1.8 0 3.2
! {w, 2.79, 6, 1.0, amb} Z= F14hb2, N37hb1, F76hb2 from 4D - dont like any
assign (segid="sbm1" and resid 73 and name hn) (segid="sbm1" and resid 71 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 73 and name hn) (segid="sbm2" and resid 71 and name hn) 1.8 0 3.2
! {w, 8.6, 4?, 0}
assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 71 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 71 and name ha) 1.8 0 2.4
! {w?, 1.44, 1*, 1.0}
!RS assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 71 and name ha) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 71 and name ha) 1.8 0 3.2
! {w?, 1.44, 1*, 1.0}
!NOTES 3D NOESY: noesy100- 288 135 35
! D69 NN-2 (hn78) 8.58ppm, (4/2), 110 could ovlp nn+2
! F73 NN+2 (hn72) 8.62ppm, (4/2), 110 could ovlp nn-2
!Glu 72
!close to Q16 in 1H and 15N
!MED
assign (segid="sbm1" and resid 68 and name ha) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 68 and name ha) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
! {vw, 5.18, 2, 0} 51ha-16hn may contribute
assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
! {vw, 2.84, ~8*, 1.0, amb} looks too far and may be only 69hb2 at 2.79
assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
! {vw, 2.79, ~8*, 1.0, amb}{DJW removed}
assign (segid="sbm1" and resid 69 and name hn) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 69 and name hn) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
{This noe is overlapped, but fits well; DJW}
assign (segid="sbm1" and resid 70 and name ha) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 70 and name ha) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
! {vw, 3.39, 8*, 0, amb}{DJW removed}
assign (segid="sbm1" and resid 74 and name hn) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 74 and name hn) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
! {w?, 8.0, ?, 0}
!art? assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
! {vw, 1.48, 5*, 1.0, amb}
!R assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 72 and name ha) 1.8 0 1.1
!R assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 72 and name ha) 1.8 0 1.1
! {s?, 1.26, 10, 1.5}
!NOTES 3D NOESY: noesy100- 254 121 28
! M74 NN+2 (hn32) 8.00ppm, () could ovlp nn-1
!Phe 73
!MED
!amb assign (segid="sbm1" and resid 68 and name ha) (segid="sbm1" and resid 73 and name ha) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 68 and name ha) (segid="sbm2" and resid 73 and name ha) 1.8 0 3.2
! {w, 5.15, 4, 0, amb} looks too far
!assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 3.2
! {w, 2.84, 2ov, 1.0, amb}{DJW removed}
assign (segid="sbm1" and resid 70 and name ha) (segid="sbm1" and resid 73 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 70 and name ha) (segid="sbm2" and resid 73 and name hn) 1.8 0 3.2
! {w?, 3.39, 6ov?, 0, amb}
!73hb1/2-70ha assigned
!assign (segid="sbm1" and resid 71 and name hn) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 71 and name hn) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
! {w?, 7.93, 3?, 0, amb}
assign (segid="sbm1" and resid 71 and name ha) (segid="sbm1" and resid 73 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 71 and name ha) (segid="sbm2" and resid 73 and name hn) 1.8 0 2.4
! {w, 3.55, 1, 0}
!assign (segid="sbm1" and resid 71 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 71 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
! {vw, 2.13, 6ov, 1.0, amb}{DJW removed}
!R assign (segid="sbm1" and resid 75 and name hn) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 75 and name hn) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
! {vw, 7.86ov, 3, 0}
!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
! {vw, 1.24, 2ov, 1.5, amb} 75hb* looks too far, think its 32hd1* at 1.21 and 27hb2 at 1.26
!amb assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
! {vw, 2.81, 2ov?, 1.0, amb}
assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 73 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 73 and name ha) 1.8 0 3.2
! {mw?, 3.06, 4, 1.0}
!RS assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 73 and name ha) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 73 and name ha) 1.8 0 4.2
! {w, 2.81, 5?, 1.0}
!NOTES 3D NOESY: noesy100- 229 110 29
! Q71 NN-2 (hn28) 7.93ppm, (), could ovlp nn
!NOTES 4D CN: close to O1 in D1 so intensity greatly attenuated
!Met 74
!MED
assign (segid="sbm1" and resid 70 and name ha) (segid="sbm1" and resid 74 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 70 and name ha) (segid="sbm2" and resid 74 and name hn) 1.8 0 3.2
! {w, 3.39, 3?, 0, amb}
!assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
! {vw, 6.30, 5*, 2.4, amb}{DJW removed}
assign (segid="sbm1" and resid 71 and name ha) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 71 and name ha) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.7
! {mw, 3.55, 7, 0, amb}
assign (segid="sbm1" and resid 72 and name hn) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 72 and name hn) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
! {w, 8.36, 2, 0}
assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 74 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 74 and name hn) 1.8 0 3.2
! {w, 4.01, 1, 0}
!assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
! {vw, 2.33, 7*, 1.0, amb}{DJW removed}
assign (segid="sbm1" and resid 76 and name hn) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name hn) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
! {w?, 7.99, ?, 0, amb}
assign (segid="sbm1" and resid 77 and name hb) (segid="sbm1" and resid 74 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 77 and name hb) (segid="sbm2" and resid 74 and name ha) 1.8 0 2.4
! {m, 1.73, 7?, 0}, 74hg* also at 1.73, so may be weak
assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 74 and name he*) 1.8 0 1.5
assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 74 and name he*) 1.8 0 1.5
! {m?, 0.77, 11, 3.0, vwk cfilt 0.79?}
!assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
! {vw, 0.48, 7*ov, 1.5, amb}{DJW removed}
assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 74 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 74 and name he*) 1.8 0 3.2
! {w, 0.48, 7, 3.0}
!NOTES 3D NOESY: noesy100- 282 133 34
! F76 NN+2 (hn23) 7.99ppm, (), could ovlp M74 hn32
!Ala 75
!MED
assign (segid="sbm1" and resid 71 and name ha) (segid="sbm1" and resid 75 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 71 and name ha) (segid="sbm2" and resid 75 and name hn) 1.8 0 3.2
! {w, 3.55, 2, 0}
!assign (segid="sbm1" and resid 71 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 71 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
! {vw, 2.13, 1ov, 1, amb}{DJW removed}
!assign (segid="sbm1" and resid 71 and name hg*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 71 and name hg*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
! {vw, 2.30, 1, 1.0, amb}[DJW removed}
assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 75 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 75 and name hn) 1.8 0 2.4
! {mw?, 4.01, 6, 0, cn}
assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 75 and name hb*) 1.8 0 1.1
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 75 and name hb*) 1.8 0 1.1
! {s, 3.97, >10, 1.5}
assign (segid="sbm1" and resid 73 and name hn) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hn) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
! {w, 8.63, 1, 0}
!assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
! {vw, 6.92, 5*, 2.4, amb}{DJW removed}
assign (segid="sbm1" and resid 77 and name hn) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 77 and name hn) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
! {w, 8.46, 9*, 0}
!assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
! {vw, 0.48, 3*, 1.5, amb}{DJW removed}
assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 75 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 75 and name ha) 1.8 0 1.5
! {m?, 3.95, 6?, 1.0} ovlps with 75ha
!NOTES 3D NOESY: noesy100- 294 138 22
! M74 NN-1 (hn32) 8.00ppm, (14/2), 133 ovlps nn
! F76 NN (hn23) 7.99ppm, (14/2), 133 ovlps nn-1
!Phe 76
!MED
assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 76 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 76 and name hn) 1.8 0 3.2
! {w, 4.01, 8ov, 0, amb}
assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 76 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 76 and name hn) 1.8 0 3.2
! {mw?, 4.39, 4?, 0, amb}
!76hb1/2-73ha assigned
!assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 76 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 76 and name hn) 1.8 0 4.2
! {w, 3.68, 4, 0}{DJW removed}
!R assign (segid="sbm1" and resid 78 and name hn) (segid="sbm1" and resid 76 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 78 and name hn) (segid="sbm2" and resid 76 and name hn) 1.8 0 3.2
! {w, 8.63, 4, 0}
!amb assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 76 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 76 and name hn) 1.8 0 4.2
! {vw, 3.98, 8ov?, 1.0, amb} could be inter or intra, or not at all
assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 76 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 76 and name ha) 1.8 0 2.4
! {mw?, 2.20, 5?, 1.0} viol for med asbd9
assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 72 and name ha) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 72 and name ha) 1.8 0 4.2
!NOTES 3D NOESY: noesy100- 283 133 35
! ha vw in 3D NOESY and 10 ctrs in 4D go with 5 ctrs
!Val 77
!MED
assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
! {w, 4.39, 6*, 0, amb}
!assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
! {vw, 6.92, 8*, 2.4, amb}{DJW removed}
assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 4.2
! {vw, 7.09, 1, 3.9}
assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
! {vw, 7.11, 8*, 2.4, amb}
assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 4.2
! {vw, 7.02, 2, 3.9}
assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 4.2
! {w, 7.09, 3, 1.5}
assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 77 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 77 and name hn) 1.8 0 2.4
! {mw, 3.68, 7, 0}
assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 4.2
assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 4.2
! {vw, 3.66, 3, 1.5}
assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
! {m, 3.66, 10/7, 1.5}
!assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
! {vw, 1.48, 8*, 1.0, amb}{DJW removed}
!R assign (segid="sbm1" and resid 74 and name he*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 74 and name he*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 1.5
! {m, 1.56, ~12, 3.0, no cfilt}
!R assign (segid="sbm1" and resid 75 and name hn) (segid="sbm1" and resid 77 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 75 and name hn) (segid="sbm2" and resid 77 and name hn) 1.8 0 3.2
! {w?, 7.8, 5?, 0}
!assign (segid="sbm1" and resid 75 and name ha) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 75 and name ha) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
! {w, 4.01, 4, 0, amb}{DJW removed}
!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 77 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 77 and name hn) 1.8 0 3.2
! {w, 1.24, 7ov?, 1.5, amb} looks like med to 32hd1* from model
!assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
! {vw, 3.98, 4ov, 1.0, amb}{DJW removed}
!R assign (segid="sbm1" and resid 79 and name hn) (segid="sbm1" and resid 77 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 79 and name hn) (segid="sbm2" and resid 77 and name hn) 1.8 0 3.2
! {w?, 7.8, 5?, 0}
assign (segid="sbm1" and resid 80 and name hb) (segid="sbm1" and resid 77 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 80 and name hb) (segid="sbm2" and resid 77 and name ha) 1.8 0 2.4
! {mw?, 2.06, 6, 0}
!NOTES 3D NOESY: noesy100- 244 116 35
! A75 NN-2 (hn87) 7.8ppm, (5/2), 139 could ovlp nn+2
! M79 NN+2 (hn79) 7.8ppm, (5/2), 139 could ovlp nn-2
!Ser 78
!MED
assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
! {w?, 3.66, 10ov?, 0, amb} 74ha at 3.68 ovlp own ha at 3.66?
!amb assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 78 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 78 and name hn) 1.8 0 4.2
! {vw, 1.73, 10ov, 1.0, amb} 77hb at 1.73
!amb assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 78 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 78 and name hn) 1.8 0 4.2
! {vw, 1.48, 2, 1.0, amb} could have inter contribution
assign ((segid="sbm1" and resid 74 and name he*) or (segid="sbm2" and resid 74 and name he*))
(segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
assign ((segid="sbm2" and resid 74 and name he*) or (segid="sbm1" and resid 74 and name he*))
(segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
!{w, 1.62, 4, amb}
!Distance over 10 structures between: MET 74: HE3/HE2/HE1/ AND SER 78: HN/ intramolecular
!Average=5.61 Angtroms, stand. dev.=0.5718, min= 4.606, max= 6.552
!Distance over 10 structures between: MET 74: HE3/HE2/HE1/ AND SER 78: HN/ intermolecular
!Average=6.763 Angtroms, stand. dev.=0.5707, min= 5.523, max= 7.459
assign (segid="sbm1" and resid 75 and name ha) (segid="sbm1" and resid 78 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 75 and name ha) (segid="sbm2" and resid 78 and name hn) 1.8 0 2.4
! {mw?, 4.01, 12ov, 0} 78hb ovlps, and could be some inter contribution but only w-vw
!amb assign (segid="sbm1" and resid 75 and name hn) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 75 and name hn) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
! {vw, 7.85, 12ov, 0. amb}
!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
! {w, 1.24, 4, 1.5, amb} could be some inter but w-vw
assign (segid="sbm1" and resid 76 and name hn) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name hn) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
! {w, 8.00, 3, 0}
!dont see 81hb-78ha or vice versa
!NOTES 3D NOESY: noesy100- 228 109 32
! M79 NN (hn79) 7.85ppm, (12), 139 could ovlp nn+2
!Met 79
!MED
assign (segid="sbm1" and resid 75 and name ha) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 75 and name ha) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
! {w?, 4.01, ?, 0, amb} could have inter contirbution
!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
! {w, 1.21, 5, 1.5, amb} could have inter contirbution, looks about same dist either way
assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
! {w, 4.31, 6*, 0}
assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 79 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 79 and name he*) 1.8 0 3.2
! {w, 4.31, 6, 1.5}
!assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
! {vw, 3.06, 4*, 1.0, amb}{DJW removed}
!assign (segid="sbm1" and resid 76 and name hd*) (segid="sbm1" and resid 79 and name he*) 1.8 0 3.2
!assign (segid="sbm2" and resid 76 and name hd*) (segid="sbm2" and resid 79 and name he*) 1.8 0 3.2
! {w, 7.24, 3, 4.4}{DJW removed}
assign (segid="sbm1" and resid 77 and name hn) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hn) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
! {w, 8.44, 5*, 0}
assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
! {w, 3.41, 2, 0}
!amb assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
! {vw, 0.80, 3, 1.5, amb} could be to V77hg1* at 0.78 and/or 52hg2* at 0.83
!assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
! {vw, 0.50, 4*, 1.5, amb}{DJW removed}
!amb assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
! {vw, 0.56, 4*, 1.5, amb} CS at 0.56 off from 0.59 for 82hg2*
assign (segid="sbm1" and resid 82 and name hb) (segid="sbm1" and resid 79 and name ha) 1.8 0 4.2
assign (segid="sbm2" and resid 82 and name hb) (segid="sbm2" and resid 79 and name ha) 1.8 0 4.2
! {vw, 3.28, 1*, 0, amb} vw, shows only at cl=0.12, and not seen by 79ha at d2=3.95
!amb assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 79 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 79 and name he*) 1.8 0 4.2
! {vw, 0.57, 2, 3.0} 82hg2* not see 79he*
!amb assign (segid="sbm1" and resid 84? and name ha) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 84? and name ha) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
! {vw, 4.72, 5*, 0, amb} CS at 4.72 off from 4.75 for 84ha
!NOTES 3D NOESY: noesy100- 297 139 27
! V80 NN (hn22) 7.80ppm, (25/2), ~139 could ovlp M79 hn79
!Val 80
!MED
assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 80 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 80 and name hn) 1.8 0 3.2
! {w, 4.31, 5*ov, 0, amb}
!assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 80 and name hg1*) 1.8 0 4.2
!assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 80 and name hg1*) 1.8 0 4.2
! {w, 4.33, 2, 1.5}{DJW removed}
assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 80 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 80 and name hn) 1.8 0 3.2
! {w?, 3.44, ov80ha?, 0, amb}
!amb assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 80 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 80 and name hn) 1.8 0 4.2
! {vw, 0.77, 3/2, 1.5} 3hd2* could contribute
assign (segid="sbm1" and resid 78 and name hn) (segid="sbm1" and resid 80 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 78 and name hn) (segid="sbm2" and resid 80 and name hn) 1.8 0 3.2
! {w, 8.66, 4*, 0}
assign (segid="sbm1" and resid 78 and name ha) (segid="sbm1" and resid 80 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 78 and name ha) (segid="sbm2" and resid 80 and name hn) 1.8 0 4.2
! {w, 3.66, 3*, 0, amb}
!amb assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 80 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 80 and name hn) 1.8 0 4.2
! {vw, 0.59, 5, 1.5}
assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 80 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 80 and name ha) 1.8 0 1.5
! {m?, 1.59, 5?, 1.5, amb}
assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 4.2
! {w, 4, 1.56, 3.0}
!NOTES 3D NOESY: noesy100- 298 139 36
! M79 NN-1 (hn79) ppm, (22/2), ~139 ovlps V80 hn22
! T81 NN+2 (hn) ppm, (), could ovlp hn22
!NOTES 4D CN: M79 an-1 could also be R20, F88
!Thr 81
!MED
assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 81 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 81 and name hn) 1.8 0 3.2
! {w?, 3.41, 6ov, 0, amb} 77ha at 3.44
assign (segid="sbm1" and resid 78 and name ha) (segid="sbm1" and resid 81 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 78 and name ha) (segid="sbm2" and resid 81 and name hn) 1.8 0 2.4
! {mw?, 3.66, 6ov, 0, amb} syha at 3.66
!amb assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 81 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 81 and name hn) 1.8 0 3.2
! {w?, 3.98, 5ov, 0, amb}
!dont see 78ha-81hb or vice versa
!amb assign (segid="sbm1" and resid 79 and name hn) (segid="sbm1" and resid 81 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 79 and name hn) (segid="sbm2" and resid 81 and name hn) 1.8 0 3.2
! {w?, 7.8, 10?, 0, amb}
!assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 81 and name hn) 1.8 0 2.4
!assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 81 and name hn) 1.8 0 2.4
! {mw?, 3.93, 5ov, 0, amb}{DJW removed}
!R assign (segid="sbm1" and resid 83 and name hn) (segid="sbm1" and resid 81 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 83 and name hn) (segid="sbm2" and resid 81 and name hn) 1.8 0 4.2
! {vw, 7.25, 2*, 0}
!NOTES 3D NOESY: noesy100- ~270 ~127 38
! V80 NN-1 (hn22) 7.80ppm, (10/3), ~139 could ovlp nn and nn-2
! T82 NN (hn111) 7.87ppm, (10/3), ~139 could ovlp nn-1/-2
! M79 NN-2 (hn79) 7.83ppm, (10/3), ~139 could ovlp nn and nn-1
!NOTES 4D CN
! V80 aN-1 (hn22) and V77 aN-4 (hn29) 3.4ppm, ovlp @ C=67.23; could also be I11 or V53
! S78an-3 could also be S41ha,hb or I47hb
!Thr 82
!MED
assign (segid="sbm1" and resid 78 and name ha) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 78 and name ha) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
! {w?, 3.66, 9*, amb}
!amb assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
! {w, 3.96, 9*ov, amb}
assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
! {w, 3.93, 9*ov, amb}
!amb/art? assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 4.2
! {vw, 1.85, 1*}
!art? assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 4.2
! {vw, 2.34, 2}
assign (segid="sbm1" and resid 80 and name hn) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 80 and name hn) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
! {w?, 7.80, ?, amb}
assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
! {w?, 3.39, 4*, amb}
!assign (segid="sbm1" and resid 80 and name hb) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 80 and name hb) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
! {vw, 2.05, 6*, amb}{DJW removed}
!assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
! {vw, 1.61, 5*, amb}
!R assign (segid="sbm1" and resid 84 and name hn) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 84 and name hn) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
! {vw, 7.52, 4*}
!NOTES 3D NOESY: noesy100- 293 137 45
! there was some uncertainty about the assignment of ha and hb however a unique
! noe was observed for A83 to 3.79,68.38 consistent with the current
! assignment of the ha and hb for T82
! M79 aN-3 (hn79) 3.96ppm, vw(9), ~282 could ovlp an-4; strgr at 8.6ppm
! S78 aN-4 (hn49) 3.96ppm, vw(9), ~282 could ovlp an-3; strgr at 8.6ppm
!vw pk 100ms NOESY looks like two peaks 7.88/7.86
!Ala 83
!MED
assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 83 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 83 and name hn) 1.8 0 3.2
! {w?, 3.93, 9*}
!assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
! {vw, 1.92, 9*, amb}{DJW removed}
!assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 3.2
!assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 3.2
! {w, 1.92, 3}{DJW removed}
assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 83 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 83 and name hn) 1.8 0 2.4
! {mw?, 3.39, 6ov}
!R assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 83 and name hb*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 83 and name hb*) 1.8 0 1.5
! {m, 3.34, 9ov?}
assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 4.2
assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 4.2
! {w, 1.07, 3}
!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
! {vw?, 0.94, 6} 53hg1* at 0.96 also ?
assign (segid="sbm1" and resid 81 and name hn) (segid="sbm1" and resid 83 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 81 and name hn) (segid="sbm2" and resid 83 and name hn) 1.8 0 3.2
! {w, 8.17, 5*}
assign (segid="sbm1" and resid 81 and name ha) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 81 and name ha) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
! {w, 3.68, 1, amb}
!NOTES 3D NOESY: noesy100- 347 160 29
! ha dispersive in 3D NOESY; hb 17 ctrs in both expts so 9 ctrs used for ha
!Cys 84 - MED
!amb/art? assign (segid="sbm1" and resid 45/46 and name hb*/g*) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 45/46 and name hb*/g*) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
! {vw, 2.24, 5*}
!amb assign (segid="sbm1" and resid 44/81 and name hn) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 44/81 and name hn) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
! {vw, 8.14, 3*, amb}
assign (segid="sbm1" and resid 81 and name ha) (segid="sbm1" and resid 84 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 81 and name ha) (segid="sbm2" and resid 84 and name hn) 1.8 0 3.2
! {w, 3.68, 5*, amb}
assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 84 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 84 and name hn) 1.8 0 3.2
! {w, 3.39, 5*, amb}
!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
! {vw, 0.94, 7*} 53hg1 at 0.96
assign (segid="sbm1" and resid 82 and name hn) (segid="sbm1" and resid 84 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 82 and name hn) (segid="sbm2" and resid 84 and name hn) 1.8 0 3.2
! {w, 7.87, 6*}
!NOTES 3D NOESY: noesy100- 325 151 37
!His 85?
!MED
!assign (segid="sbm1" and resid 83 and name ha) (segid="sbm1" and resid 85 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 83 and name ha) (segid="sbm2" and resid 85 and name hn) 1.8 0 4.2
! alpha-N-2 (hn69) 4.42ppm, (3), ~265, dispersive in 100 and 200 ms
!(nh- 8.35ppm) hn119
! seems to be multiple 8.35, 8.34, 8.33
! nn region differs a little between 100 and 200 ms
!
!noesy100- ~254 ~121 48
!alpha?- 3.68 ppm () ~292 ovlps has[3], could be 3.8 instead
!beta1- 2.16 ppm () 348 ovlps peak from G22(hn3)
!beta2- 1.89 ppm () 358 ovlps peak from G22
!Glu 86?
!MED
!assign (segid="sbm1" and resid 84 and name ha) (segid="sbm1" and resid 86 and name hn)
!assign (segid="sbm2" and resid 84 and name ha) (segid="sbm2" and resid 86 and name hn)
! ??alpha-N-2 (hn110) 4.7ppm, (), dispersive peak in 200ms nothing in 100ms
!(nh- 8.01ppm) hn107 dispersive amide in 100ms close to E91 in 1H and 15N
!noesy100- 281 ~132 20
!alpha- 4.36 ppm () missing in NOESY, present in TOCSY
!beta1- 2.22 ppm vw(8) 346 close to negative peak
!beta2- 1.86 ppm (4) 359
!gamma1- 2.57 ppm vw(9) 340
!gamma2- 2.38 ppm vw(6) 333 close to negative peak
!Phe 87
!MED
!assign (segid="sbm1" and resid 85 and name ha) (segid="sbm1" and resid 87 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 85 and name ha) (segid="sbm2" and resid 87 and name hn) 1.8 0 4.2
! alpha-N-2 (hn119) 3.68ppm, vw(6), ~292
!(nh- 8.61ppm) hn122
!noesy100- 229 ~109 25
!alpha- 3.96 ppm (4) 282
!beta1- 2.00 ppm (5) 354
!beta2- 1.86 ppm (5) 359 could ovpl b2n-1
!??in tocsy- 1.56 ppm (3)
!
!Phe 88
!MED
!NOTES 3D NOESY: noesy100- 329 ~153 40
! E89 NN (hn60) 7.57ppm, (~6), ~149 ovlps F88 hn5
!Glu 89
!MED
!assign (segid="sbm1" and resid 87 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 87 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
! {vw, 2.43, 7*, amb}{DJW removed}
assign (segid="sbm1" and resid 87 and name hd*) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 87 and name hd*) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
! {vw, 6.13, 5*}
!amb assign (segid="sbm1" and resid 91 and name hg*) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 91 and name hg*) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
! {w?, 2.16, 12ov?}
!NOTES 3D NOESY: noesy100-320 149 31
!His 90
!MED
!amb assign (segid="sbm1" and resid 88 and name hn) (segid="sbm1" and resid 90 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 88 and name hn) (segid="sbm2" and resid 90 and name hn) 1.8 0 4.2
! {vw, 7.44, 3*, 0, amb} 88hn not see 90hn
assign (segid="sbm1" and resid 88 and name hd*) (segid="sbm1" and resid 90 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 88 and name hd*) (segid="sbm2" and resid 90 and name hn) 1.8 0 4.2
! {vw, 7.33, 2*, amb}
!NOTES 3D NOESY: noesy100- 274 129 32
! ha dispersive in 3D, stronger in 4D E91 NN (hn90) ppm, (17/2), ~129 could ovlp H90 hn114
!Glu 91
!MED
!amb assign (segid="sbm1" and resid 89 and name hn) (segid="sbm1" and resid 91 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 89 and name hn) (segid="sbm2" and resid 91 and name hn) 1.8 0 4.2
! {vw, 7.60, 2*, amb}
!NOTES 3D NOESY
! noesy100- 273 129 20
! H90 NN-1 (hn114) 8.0ppm, (), could ovlp E91 hn90
!NOTES 4D CN
! H90ha 13 ctrs in 4D close to H2O in 3D go with 6 ctrs
!Note 1: number in parentheses are number of contours seen at lvl=0.02 of NOESY-HMQC
! for weak peaks and at lvl=0.1 for others
! Nilges et al. Biopolymers 29, 813-822, (1990).
!note 2: Naming- upfield = > , downfield = <
! previous naming was downfield "1" and upfield "2"
! Two beta protons are named downfield beta proton, hb1,
! and upfield beta proton, hb2; if degenerate, then hb*.
! For CH3 protons the protons hb11,hb12,hb13 and hb21,hb22,hb23.
! If degenerate, use hb1* for the downfield and hb2* for the upfield.
! Gamma, delta, epsilon, and eta, protons were treated in a similar manner.
!note 3a: Pseudo-corrections - NOT USED as of noe10.tbl, swith to sum averaging - ACD 971126
! (a) CH3 groups add 1.0 A to the upper limit
! (b) CH2 group with degenerate protons add 1.0 A to the upper limit
! (c) degenerate CH3 groups for V, L add 1.7 A to the upper limit
! (d) aromatics add 2.3 A to the upper limit
!Conditions for 3D 100 ms NOESY-HSQC
!contour level = 0.1
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contour) = 1.8 0 0.9 (0 to 2.7 angstroms)
!strong noe (>10 contour) = 1.8 0 1.1 (0 to 2.9 angstroms for hn)
!medium noe (7-10 contours) = 1.8 0 1.5 (0 to 3.3 angstroms)
!medium noe (7-10 contours) = 1.8 0 1.7 (0 to 3.5 angstroms for hns)
!weak noe (3-6 countours) = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours) = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!residue (nh- ppm) arbitrary assignment
! (destination residue) (origin residue)
!assign (segid="sbm1" and resid and name hn) (segid="sbm1" and resid and name hn)
! {s-m-w, dest'n ppm, # contours,correction}
!order:
! intraresidue
! sequentials
! medium range
! long range ordered by dest'n ppm value
! notes about questions
!Definitions of codes for commenting out NOEs
! !I!: all intraresidue NOEs commented out
! !viol!: comment out b/c violation in xplor run(s)
! !R!: redundant; weaker of two removed, if equal # levels first appearing removed
! !amb!: ambiguous and may not necessarily be resolved from any NOESY spectra
!*******************************************************************************************
!**** DATA FROM 3D 13C-EDITED AND 4D 13C,13C-EDITED NOESY SPECTRA **************************
!*******************************************************************************************
!All parameters not mentioned here are same for the 13C-edited NOESY
!
!Conditions for 3D 13C-edited NOESY-HSQC
!contour level = 0.2
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contours) = 1.8 0 0.9 (0 to 2.7 angstroms)
!medium noe (7-10 contours) = 1.8 0 1.5 (0 to 3.3 angstroms)
!weak noe (3-6 countours) = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours) = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!*******************************************************************************************
!Ser 1a
!(nh-10.23; n= 121.93 ppm) hn104 no sidechain peaks in 3D TOCSY
!LONG
!NOTES 3D NOESY: noesy100-92 51 28
! NOE, hn[], D2(pt), ovlp
! NN,98, could ovlp nn+2
! N+2 (hn70/hn71), 98, could ovlp nn
! N+3 (hn55), 129
! N+4 (hn26), 112
!Ser 1b (nh-9.95ppm; n= 120.73) hn108
!NOTES 3D NOESY: noesy100-115 61 30
! no sidechain peaks in 3D TOCSY
! sc NOEs at 4.33, 2.27, 1.84, 1.73
! NN, 98, could ovlp nn+2
! N+2 (hn70/hn71) 98
! N+3 (hn55) 128
! N+4 (hn26) 112
!NOTES 4D CN: signals stronger in 4D than 3D as exected in range of H2O
!Glu 2
!LONG
!NOTES 3D NOESY
! (nh- 8.93ppm; n= 120.7) hn62
! noesy100- 202 98 30
! NN (hn70), 8.94, could ovlp hn62
! NN+2 (hn55) 129
! NN+3 (hn24/hn26?), 113
!NOTES 4D CN: Y= S1 or F43
!Leu 3a
!LONG
!Glu 4a
!LONG
!Lys 5a
!Ala 6a
!Met 7
!LONG
assign (segid="sbm1" and resid 70 and name he*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 70 and name he*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
! {w, 6.95, 4, 3.9, no cfilt}
!Val 8a
!LONG
!Ala 9
!Leu 10a
!LONG
!amb/art? assign (segid="sbm1" and resid 70 and name he*) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 70 and name he*) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
! {vw, 6.95, 4*} 70he* 6.95 but seems far based on model, 73hd* at 6.90
assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 4.2
! {d'', w, 5, 7.09, 5.3} amb b/c peak maxes at L3hd<, could be to F14hd* same CS
!SD? assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
! {vw, 7.11, 9*, 0, amb}, could be 14he*, 70hz
assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 10 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 10 and name hd*) 1.8 0 4.2
! {d'', w, 7, 7.09, 2.9} amb b/c peak maxes at L3hd<
!R assign (segid="sbm1" and resid 74 and name he*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 74 and name he*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 1.5
! {d'', m, 1.56, >12, 4.4, wk cfilt} could be intermolecular contribution
!amb assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
! {d'', w, 3, 1.49, 3.9} vios w/ sani
!amb/RS assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!amb/RS assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
! {d'', w, 3, 1.92, 3.9}
assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 2.4
assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 2.4
! {d>, m, 0.71, 9, 4.4} amb b/c peak maxes at L3hd<
!for test14 strucs, intramolecular was 6.6A and intermolecular was 9.2A when restraint was set for either
assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
! {d>, w, 0.43??, 6} amb b/c peak maxes at L3hd< and 10hd to 77 could be intra or intermolecular
!Distance over 10 structures between:
! VAL 77: HG23/HG22/HG21/ AND LEU 10: HD23/HD22/HD21/HD13/HD12/HD11/ intra
!Average=7.624 Angtroms, stand. dev.=0.3483, min= 6.94, max= 8.033
!Distance over 10 structures between:
! VAL 77: HG23/HG22/HG21/ AND LEU 10: HD23/HD22/HD21/HD13/HD12/HD11/ inter
!Average=11.62 Angtroms, stand. dev.=0.6026, min= 10.68, max= 12.63
!Distance over 10 structures between:
! VAL 77: HG23/HG22/HG21/ AND LEU 3: HD23/HD22/HD21/HD13/HD12/HD11/ inter (assigned already)
!Average=6.681 Angtroms, stand. dev.=0.7836, min= 5.27, max= 8.108
!NOTES 3D NOESY: noesy100- 257 122 32
! Leu 10a (nh- 8.29ppm; n= 119.76) hn52; strgr of the pair in the HSQC
! Leu 10b (nh- 8.26ppm; n= 119.60) hn48
!Ile 11a
!LONG
!NOTES 3D NOESY: noesy100- 246 117 29
! Ile 11a (nh- 8.44ppm; n= 121.21) hn65 close to hn67 (V13), but wkr than hn67
! Ile 11b (nh- 8.39ppm; n= 121.21) hn65a, wkr than hn65
! NN (hn) 8.1ppm, (), could be ovlpd
! NN-1 (hn) 8.2ppm, (), could be ovlpd
!NOTES 4D CN: too weak
!Asp 12
!LONG
!amb assign (segid="sbm1" and resid 70 and name he*) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 70 and name he*) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
! {vw, 6.95, 9*, 2.4}
!NOTES 3D NOESY: noesy100- 269 127 30
! Illhb could also be K26hb*
! (nh- 8.15ppm; n= 120.73) hn64; in NOESY seems to have vw mult peak
!Val 13
!LONG
!amb assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 4.2
! {vw, 3.62, 2} amb 971118
assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 13 and name hg*) 1.8 0 1.5
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 13 and name hg*) 1.8 0 1.5
! {m, 0.57, 9}
!R assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 3.2
! {w, 0.36, 5}
!SD? assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 13 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 13 and name hn) 1.8 0 4.2
! {vw, 7.11, 6*, amb}
assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 4.2
! {w, 7.02, 5}
!NOTES 3D NOESY
! (nh- 8.41ppm) hn67
! noesy100- 248 118 29
! F14 NN (hn50) 8.4ppm, could ovlp w/hn[67]- assumed f14hn-acd
! I11 NN-2 (hn65) 8.4ppm, could ovlp w/hn[67]
!NOTES HNH (clvl=0.1): 119.68 (7) F14 and 120.73 D12
!Phe 14a
!Phe 14b
!LONG
!amb/art assign (segid="sbm1" and resid 26 and name ha) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 26 and name ha) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
! {vw, 5.34-7, 2-4*, 0, amb}
!amb assign (segid="sbm1" and resid 26 and name ha) (segid="sbm1" and resid 14 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 26 and name ha) (segid="sbm2" and resid 14 and name hd*) 1.8 0 4.2
! {vw, 5.40, 2, 2.4, amb, 2D}
assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 14 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 14 and name hd*) 1.8 0 3.2
! {w, 0.64, 5, 5.3, 4D}
assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
! {vw, 0.39, 7*, amb}
assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 14 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 14 and name ha) 1.8 0 3.2
! {w, 0.41, 6}, 35hd2* sees wk (4lvls) to 14ha
!R/amb assign (segid="sbm1" and resid ? and name hd*) (segid="sbm1" and resid 14 and name ha) 1.8 0 3.2
!R/amb assign (segid="sbm2" and resid ? and name hd*) (segid="sbm2" and resid 14 and name ha) 1.8 0 3.2
! {w, 0.59, 3, 1}, could be to 27hd** or to 35hd1*, both are already assigned
assign (segid="sbm1" and resid 70 and name hb*) (segid="sbm1" and resid 14 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 70 and name hb*) (segid="sbm2" and resid 14 and name hd*) 1.8 0 4.2
! {vw, 2.61, 2, 3.4, amb, 2D}
assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm1" and resid 14 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm2" and resid 14 and name hd*) 1.8 0 3.2
! {w, 6.33, 6, 4.8, 2D}
!amb assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
! {vw, 6.92, 9*, 2.4, amb} amb 971205
!amb assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
! {w, 7.11, 5, 0, amb} could be to F73he* and F14he*
!NOTES 3D NOESY: noesy100- ~244 117 31
! V13 NN-1 ovlps diag
! D12 NN-2 (hn64) 8.17ppm very weak but seems to be there
!NOTES 4D CN
! an-4 or G66 4.15 in 3D and 4.17 in 4D, 13C goes w/G66 not an-4 sofrom another cube ?
! Phe 14a (nh- 8.47ppm; n= 119.76) hn50 strgr of the pair
! Phe 14b (nh- 8.43ppm; n= 119.84) hn51
!His 15
!LONG
!amb assign (segid="sbm1" and resid 70 and name he*) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 70 and name he*) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
! {vw, 6.92, 3*, 2.4, amb}, could be F73 hd* 6.90, 70 seems better from model
!NOTES 3D NOESY: noesy100- 219 106 35
! bN-1 (hn50) 3.14ppm, (4/2), ovlps beta2
! NN-2 (hn67) 8.4ppm, could ovlp NN-1
! (nh- 8.74ppm; n= 117.42) hn109 - VERY WEAK SIGNAL FOR 3D AND 4D
!Gln 16
!LONG
!NOTES 3D NOESY: noesy100- 255 120 27
! F14 NN-2 (hn50) 8.4ppm, (),could ovlp diag
! (nh- 8.32ppm; n= 122.25) hn75; close in 15n/1H to hn74(E72)
!Tyr 17
!LONG
assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
! {w, 0.64, 6, 2.9, amb} could be 35hd1, amb 980105-acd
! 27hd*-17hn: Ave=7.26 Angtroms, stand. dev.=0.8448, min= 6.301, max= 9.17 980112
! 35hd*-17hn: Ave=6.497 Angtroms, stand. dev.=0.405, min= 5.439, max= 7.11 980112
assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 17 and name hb*) 1.8 0 2.4
assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 17 and name hb*) 1.8 0 2.4
! {mw?, 0.59, 7/~9, 4.4} peak med in 4D to 17hb*, mw for vios - 980105 acd
!amb/art? assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
! {vw, 1.65, 3*, 1.0, amb}
assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 17 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 17 and name hn) 1.8 0 3.2
! {w, 0.42, 4, 2.9, amb}
assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 17 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 17 and name hb*) 1.8 0 3.2
! {w, 0.41, 3, 3.9}
!NOTES 3D NOESY (nh- 7.37ppm; n= 115.73) hn14
! noesy100- 336 156 38
! aN-2 (hn109) 5.15ppm, other signals are present in 4D CN at 5.1 that aren't H15
!NOTES 4D CN
! aN-1 (hn75) 3.82ppm is only 1 contour
! not all Y17 peaks optimize at one 15N value
! Q16hg2 could alos be M79hb1
!Ser 18
!LONG
assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
! {w, 0.61-4, 6*}
!NOTES 3D NOESY: noesy100- 140 72 29
! (nh- 9.64ppm; n= 121.37) hn112 vwk peak, may be multiple
! seems to have mult peaks in NOESY 9.66, 9.63, 9.60
! aN-4 (hn50) 3.49ppm, could ovlp beta
!NOTES 4D CN - too weak
!Gly 19
!LONG
!amb assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 19 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 19 and name hn) 1.8 0 3.2
! {w, 0.61, 5*, 3.4, ncn?}, L35hd1* vw peak at 23.80 in 4D, L27hd** @ 0.64 not see pk @ 8.02
! 27hd* makes most sense from model
!NOTES 3D NOESY: noesy100- 280 132 51
! S18 aN-1 (hn112) 3.9ppm, could ovlp alpha1
! (nh- 8.02ppm; n= 107.28) hn1, may be multiple
!Arg 20
!LONG
!amb assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 20 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 20 and name hn) 1.8 0 4.2
! {vw, 2.33, 2, 1.0, amb}, E31hg* sees 7.16; 4D 13C CS suggests E46hg*,E49hg1, or E58hg2
!NOTES 3D NOESY: noesy100- 353 163 33
! (nh- 7.17ppm; n= 118.63) hn38
!Glu 21
!LONG
!NOTES 3D NOESY: noesy100- ~302 142/143 38
! G22 NN (hn3) 8.3ppm, could ovlp N37 nn
! (nh- 7.77ppm; n= 115.81) (hn15) - close N37 (hn13) in 1H and 15N
!Gly 22
!LONG
!NOTES 3D NOESY: noesy100- 252 120 48
!NOTES 4D CN
! (nh- 8.35ppm; n= 109.13) hn3
! E21hb1 could also be K55hb1,E91hb1,K5hb*,M57hb2
! E21hb2 could also be K55hb2,E91hb2,V52hb,V53hb,V80hb
! E21hg* could also be E46hg*,E49hg2
!Asp 23
!LONG
!NOTES 3D NOESY
! (nh- 8.61ppm; n= 125.47) hn86
! noesy100- 229 110 23
! NN (hn) 8.57ppm, could ovlp hn86
!NOTES 4D CN: Close to O1 in D1, so signal not so good
!Lys 24
!LONG
!NOTES 3D NOESY: noesy100- 232 111 22
! NN-1 (hn86) 8.6ppm,could ovlp hn106
! beta-N-1 (hn86) ovlps hn86 (D23) from 15N plane one up
!NOTES 4D CN: ha only sidechain atom of K24 present
!His 25
!LONG
!amb assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
! {vw, 7.11, 7*, 0} F14&F73he*@7.11, Q16e21@7.11, F70hz@7.12, F88h?@7.13
!amb assign (segid="sbm1" and resid 18 and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 18 and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
! {vw, 4.01, 2*, 0, amb}
!NOTES 3D NOESY: noesy100- 184 90 35
! (nh- 9.14ppm; n= 117.50) hn25 close to hn21 (E51) in 1H and 15N
! K26 (NN) 7.71ppm, could ovlp E21(n-2) from next 15N plane, so use 6 ctrs vs. 9
! 8.57/7.11 are dispersive so intensity may be reduced
! 6.78/7.11 correspond to Q16 he22 and he21, both are present in 200 ms NOESY
!NOTES 4D CN: ha 7 ctrs in 4D 1 in 3D go with 4 ctrs
!Lys 26 - LONG
assign (segid="sbm1" and resid 14 and name hz) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 14 and name hz) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
! {vw, 7.30, 2, 0, amb} F14hz and 17hd* at 7.30, F76h? at 7.27/7.32, or F88h? at 7.34
assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
! {vw, 7.11, 7*, 2.4, amb} F14he* & F73he* @7.11/130.5, F73hz 7.09, F70hz@7.12 ??
!assign (segid="sbm1" and resid 18 and name ha) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 18 and name ha) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
! {vw, 4.01, 9*, amb}
assign (segid="sbm1" and resid 18 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 18 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
! {w, 3.50, 3, amb}
assign (segid="sbm1" and resid 69 and name ha) (segid="sbm1" and resid 26 and name ha) 1.8 0 1.2
assign (segid="sbm2" and resid 69 and name ha) (segid="sbm2" and resid 26 and name ha) 1.8 0 1.2
! {mw?, 5.34, ?ovlps own ha - amb!, 0} 4D sees 69ha at 1 level when 26hb* at 3 levels
!NOTES 3D: noesy100- 309 144 35
! H25 (NN-1) 9.17ppm, (9), 90, could also be F70; F70 has 7.11/7.30
!NOTES 4D CN
! hb could also ovlp I11hb,Ihb
! hd 5 at H=596, 3 at H=595, split difference and use 4 contours
! hg1 could ovlp K5,K28,K55
! hg2 could ovlp K33,K48
! hd* could ovlp K48hd*
!NOTES 13C NOESY: 23hb1-26ha could also be 69hb2 (commented out above), but probably to 23hb1
! 33ha-26hb* could also be from s18b* or v8(ab)ha;
! viol!- now think above is 33ha-36hb, 36hb & K26hb* overlap
! 23hb1-26hg2 could also be intra to 26he2, which may be at 2.72(42.07)
!Leu 27
!LONG
!amb/art assign (segid="sbm1" and resid 13 and name hb) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 13 and name hb) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
! {vw, 2.34, 2, 2.9}
!art? assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
! {vw, 3.48, 1, 2.9}
assign (segid="sbm1" and resid 14 and name hz) (segid="sbm1" and resid 27 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 14 and name hz) (segid="sbm2" and resid 27 and name hn) 1.8 0 3.2
! {w, 7.30, 4, 0, amb}, could be 17hd* both at 7.30 but 17 looks far, F76h? at 7.27/7.32
assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 3.2
! {w, 7.30/133.7, 5}
assign (segid="sbm1" and resid 18 and name ha) (segid="sbm1" and resid 27 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 18 and name ha) (segid="sbm2" and resid 27 and name hd*) 1.8 0 3.2
! {w, 4.00, 8, 2.9}, could also be to S30hb*!!
!art? assign (segid="sbm1" and resid 20 and name hb*) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 20 and name hb*) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
! {vw, 1.86, 4, 1.0, amb}
!art? assign (segid="sbm1" and resid 20 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 20 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
! {vw, 1.78, 3, 3.9}
!R assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 1.5
! {m, 0.36, 10, 5.8}
!SD? assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
! {vw, 1.63, 3, 3.9}
assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
! {vw, 5.07, 6*, 0}
assign (segid="sbm1" and resid 68 and name hn) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 68 and name hn) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.7
! {m, 9.39, 8, 0}
assign (segid="sbm1" and resid 68 and name hn) (segid="sbm1" and resid 27 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 68 and name hn) (segid="sbm2" and resid 27 and name ha) 1.8 0 3.2
! {w, 9.38, 4, 0}
assign (segid="sbm1" and resid 68 and name ha) (segid="sbm1" and resid 27 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 68 and name ha) (segid="sbm2" and resid 27 and name hn) 1.8 0 3.2
! {vw, 5.21, ~8*, 0}
!amb assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
! {vw, 2.81, 2, 1.0, amb}
assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
! {vw, 2.81, 2, 3.9}
assign (segid="sbm1" and resid 69 and name ha) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 69 and name ha) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.2
! {w?, 5.37, ~17 ovlp?, 0, amb}
! D69ha@5.34/51.6, K26ha@5.37/54.3, 26ha sees w @8.62, 69ha sees vw @8.77
!amb/art? assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
! {vw, 3.19, 1, 3.9}
!assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
! {vw, 6.88, 3, 5.3{DJW removed 62698}
!amb assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
! {vw, 7.11, 8*, 2.4, amb}, F14&F73he* @7.11/130.5, F70hz@7.12, F73hz@7.07
!assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
! {vw, 7.09, 2, 5.3}, could be F14hd* also {DJW removed}
!art? assign (segid="sbm1" and resid 77 and name hb) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 77 and name hb) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
! {vw, 1.78, 2, 2.9}
!art? assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
! {vw, 1.00, 1, 4.9}
!NOTES 3D NOESY: noesy100- 223 107 31
! ha missing in 3D; very weak in 200ms
!NOTES 4D NOESY: too weak, in solvent ridge
!Lys 28
!LONG
assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 28 and name ha) 1.8 0 1.4
assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 28 and name ha) 1.8 0 1.4
! {m?, 5.07, 8, 0}
!amb assign (segid="sbm1" and resid 67 and name hg*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 67 and name hg*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
! {w, 2.35, 4ov?, 1.0, cn} dont like it based on model
!NOTES 3D NOESY: noesy100- 179 88 24
! NN (hn89) 9.15ppm, vw(7), 91, nearly ovlps hn85
!NOTES 4D CN: L27 an >10 in 4D vw in 3D go with 5 ctrs
!Lys 29
!LONG
assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
! {vw, 0.07, 2, 2.9, ncn}
assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 29 and name ha) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 29 and name ha) 1.8 0 4.2
! {w, 0.07, 5, 2.9}
!amb assign (segid="sbm1" and resid 65 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 65 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
! {vw, 8.11, 9*, 0}
!amb assign (segid="sbm1" and resid 66 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 66 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
! {vw, 8.11, 9*, 0, recip}
assign (segid="sbm1" and resid 67 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 67 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
! {vw, 8.47, 4*, 0, amb}
assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 29 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 29 and name hn) 1.8 0 3.2
! {w, 5.07, 3, 0, ncn}
!NOTES 3D NOESY: noesy100- 188 92 21
! NN-1 (hn) ppm, (), ovlps hn89
!NOTES 4D CN: ha NOEs fairly strong, the rest are weak
!NOTES 13C: K29ha close to S41(e)hb at 3.79(61.90) so could have some ambiguity
!Ser 30
!LONG
assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
! {vw, 0.07, 8*}
!sani assign (segid="sbm1" and resid 64 and name ha*) (segid="sbm1" and resid 30 and name hn) 1.8 0 3.2
!sani assign (segid="sbm2" and resid 64 and name ha*) (segid="sbm2" and resid 30 and name hn) 1.8 0 3.2
! {w, 3.92, 1disp/8, 1.0, ncn} not clear in 3D, vio w/ sani
!art? assign (segid="sbm1" and resid 64 and name hn) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 64 and name hn) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
! {vw, 7.93, 6*, 0}
!amb assign (segid="sbm1" and resid 65 and name hn) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 65 and name hn) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
! {vw, 8.09, 9*, 0}, 33hn@8.05 sees vw at 9.40, 65hn@8.09 sees vw @9.37, 66hn@8.09 not see 9.35
! vios when sani rest added
!art? assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
! {vw, 5.07, 6*, 0, amb}
!NOTES 3D NOESY: noesy100- 166 83 40
!NOTES 4D CN: none of the NOEs to K29 are in the 4D
!Glu 31
!LONG
!NOTES 3D NOESY: noesy100- 368 170 25
!Leu 32
!LONG
!amb assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 1.5
! {d'', m, 0.64, 3 in LP, 5.8} looks too far and off in C13 CS, 40hd1* close to 32hd2* in 1h/13c CS
assign (segid="sbm1" and resid 60 and name hg) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hg) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
! {d'', vw, 1.71, 3, 2.9}
assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 32 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 32 and name hn) 1.8 0 4.2
! {vw, 0.39, 2, 2.9, n}
!R assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d'', w, 0.36, 3, 5.8}
!R assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 32 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 32 and name hn) 1.8 0 4.2
! {vw, 0.07, 9*, 2.9, n}
assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 1.5
! {d'', s, 0.08, 10, 5.8}
!SD? assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
! {d'', vw, 5.04, 1*, 2.9}
!amb assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
! {d', vw, 2.84, 1, 4.9} pk very low in noise
assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d', mw, 4.4, 7, 2.9}
!R assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d'', w, 4.4, 6, 2.9}
assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
! {m/w, 6.88, 8, 5.3}
!SD? assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!SD? assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d'', w, 6.88, 2, 5.4}
assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
! {d'', w, 3.05, 3, 3.9}
!RS assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d'', w, 2.77, 3, 3.9}
assign (segid="sbm1" and resid 76 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d'', w, 7.31, 5, 5.4} not sure if hd*/he*/hz of 76, hd* looks closest on model
!amb assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
! {d'', vw, 3.41, 2, 2.9} could be probably 77ha to 40hd1*
!art/SD? assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!art/SD? assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d', w, 0.77, 3, 4.4}
!art? assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d'', w, 0.77, 7, 4.4} peak does not look real and looks too far on model
!R assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d', w, 0.43, 4, 4.4}
!amb assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d'', w, 0.43, 6, 4.4} could be 77hg2* to 40hd1* and looks far on model
!art? assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
! {d'', w, 1.07/23.3, 3, 4.4} not sure looks real, could be based on model
!NOTES 3D NOESY: noesy100- 249 118 27
!Lys 33
!LONG
!amb assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
! {w, 0.64, 4, 3.4, n, amb} could be 35hd so !amb 980106-acd
!SD? assign (segid="sbm1" and resid 60 and name hn) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 60 and name hn) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
! {vw, 7.82, 2, 0, amb}
!amb assign (segid="sbm1" and resid 60 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 60 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
! {vw, 3.85, 3ov, 0, amb}
assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 2.4
! {mw?, 0.39, 8/5, 2.9, ncn}
!R assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
! {w, 0.07, 3, 2.9, n}
assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 33 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 33 and name ha) 1.8 0 3.2
! {w, 0.41, 6, 2.9}
!amb assign (segid="sbm1" and resid 63 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 63 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
! {vw, 4.94, 4*, 0, amb}, peak looks antiphase & thus could be 5.02-7 or 63ha, and 67ha
!amb assign (segid="sbm1" and resid 64 and name hn) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 64 and name hn) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
! {vw, 7.93, 4ov, 0}, Q71hn, and 50he21 also possible, peak looks real
!NOTES 3D NOESY: noesy100- 278 131 31
! NN-2 (hn84) 7.0ppm, (), could ovlp NN
!Glu 34
!LONG
!art? assign (segid="sbm1" and resid 17 and name he*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 17 and name he*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
! {vw, 6.70, 5*, amb} !art? - shoulder of autocorrelation and vwk
assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
! {vw, 0.39, 2, n}
!NOTES 3D NOESY: noesy100- 375 173 34
!Leu 35
!LONG
!R assign (segid="sbm1" and resid 13 and name hg1*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 13 and name hg1*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 1.5
! {d', m, 1.14, 10, 4.4}
!R assign (segid="sbm1" and resid 13 and name hg1*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 13 and name hg1*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 1.5
! {d'', m, 1.14, 10, 4.4}
!SD/art? assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
!SD/art? assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
! {d', vw, 3.48, 1, 2.9}
!R assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
! {d''. w, 3.48, 4, 2.9}
assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
! {vw, 7.30, 2, 2.4}
assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 2.4
assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 2.4
! {d', mw, 7.31, 7, 5.3}
!RS assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
! {d'', w, 7.31, 7, 5.3}
assign (segid="sbm1" and resid 17 and name he*) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 17 and name he*) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
! {vw?, 6.68, 3, 2.4} sani vios as wk
assign (segid="sbm1" and resid 17 and name he*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 17 and name he*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
! {d', vw, 6.74, 3*, 5.4}
!art? assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
! {d', w?, 0.64, ?, 5.8} should be close enough but doesnt show up with LP
assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
! {d'', mw, 0.65, 8, 5.8} mw 980105 acd, peaks not totally convincing
!SD? assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
! {d'', vw, 7.02, 2, 5.3}
assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
! {d', mw, 7.11, 7, 5.4}
!RS assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
! {d'', w, 6.92, 7, 5.4}
assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
! {d', w, 7.07, 5, 2.9}
!R assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
!R assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
! {d'', vw, 7.02, 2, 2.9}
!amb/ridge assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 1.1
!amb/ridge assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 1.1
! {d', s, 0.48, ?, 4.4}
!NOTES 3D NOESY: noesy100- 268 127 28
!NOTES 4D CN
! L32ha could also be L44, M57, E91 ha's
! L35ha could also overlap Q50ha, Q71ha
! L35bn-1 could overlap E49hb1, E72hb1
!Ile 36
!LONG
!art? assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 4.2
! {vw, 1.07, 3, 2.5}
assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 1.5
!{m, 0.78, 10, 3.0} 52hg1 too far based on distance.inp in test14d strucs
!amb assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 3.2
! {w?, 0.78, 15/ridge?, 3.0} peak wk in LP matrix
!R assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 1.5
! {m, 0.36, 9, 4.4}
!RS assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
! {w, 0.07, 3, 4.4}
!art? assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 4.2
! {vw, 4.39, 7*, 0, amb/art?}
!RS assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 4.2
! {vw, 3.05, 3, 2.5}
assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
! {w, 2.81, 5, 2.5}
assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
! {w, 3.48, 3.41/67.2, 4ovlp}
!R assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 1.5
! {m, 1.07/23.3, 9, 3.0}
assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 1.5
! {m, 0.85, 9, 3.0}
!art? assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
! {w, 0.85, 3, 3.0} not sure its real
!NOTES 3D NOESY: noesy100- 235 112 29
!NOTES 4D CN: V56hg2 signal doesn't max at H=522
!Asn 37
!LONG
!assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {vw, 0.39, 7*, 2.9, amb}{DJW removed}
!SD? assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {vw, 3.48/67.2, 5*/2, 0, ncn} 80ha 3.39/67.2, 77ha 3.44/67.2, 8ha 3.52/67.2, 3d sees 3.49
!amb assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {vw, ~1.1, 3, 1.5, amb}
!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {vw, 0.90, 2, 1.5, amb} may ovlp L40hd1* at 0.90, makes sense from model
!NOTES 3D NOESY: noesy100- 300 141 38
!Asn 38
!LONG
!NOTES 3D NOESY: noesy100- 255 121 39
!NOTES 4D CN: N37ha could also be E21ha
!no good evidence for 35ha-38hb1/2 NOE, but assigned 38hb2-35ha
!dont see 41hb*-38ha or vice versa, could be b/c 38ha at carrier frequencey
!Glu 39
!LONG
!3D NOESY: noesy100- 184 90 39
!4D CN: hb1? Wk signal at 2.41, 30.32 which could ovlp hg2 in 3D
!13C: 39hb*-36ha assigned, dont see 36ha-39hb*
!Leu 40 - LONG
assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!{d', w, 3.19, 8ovlp, 2.9} could be to 80ha also, but 77ha based on dist.inp for test14d strucs
assign (segid="sbm1" and resid 77 and name hb) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hb) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
! {d', w, 1.63, 3, 2.9}
assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 1.5
! {d', m, 0.71, 9, 4.4}
!amb assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 1.5
! {d'', m, 0.71, 11, 4.4}
assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
! {d', w, 0.48, 6, 4.4}
!amb assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
! {d'', w, 0.50, 3, 4.4}
!R assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
! {d', w, 1.07, 6, 4.4}
assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 1.5
! {d', m?, 0.85, 9, 4.4}
!R assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
! {d'', w, 0.85, 5, 4.4}
assign (segid="sbm1" and resid 80 and name hb) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 80 and name hb) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
! {d', w, 1.99, 3, 2.9}
!NOTES 3D NOESY: noesy100- 298 139 33
!Dont see 40hb*-37ha or 37ha-40hb*
!Ser 41d
!LONG
!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
! {vw, 0.94, 5*, 1.5, amb} could be 53hg1* at 0.96 ?
!NOTES 3D NOESY: noesy100- 394 181 44
! (nh- 6.70ppm; n= 111.79) hn97 mult peak with 98/99
!Ser 41e (nh- 6.71ppm; n= 112.27) hn98
!NOTES 3D NOESY: noesy100- 393 ~181 43
! 7.41 is dispersive
!NOTES 4D CN: overlaps Ser 41d
!Ser 41f (nh- 6.78ppm; n= 112.75) hn99
!NOTES 3D NOESY: noesy100- 387 ~178 43
! 7.41 is dipsersive
!NOTES 4D CN: Ser41f missing or too weak
!His 42d
!LONG
!NOTES 3D NOESY: noesy100- 135 70 27
!His 42e (nh- 9.57ppm; n= 122.25) hn105
!NOTES 3D NOESY: noesy100- 148 75 28
!His 42f (nh- 9.46ppm; n= 121.37) hn100
!NOTES 3D NOESY: noesy100- 157 79 29
!Phe 43d
!LONG
!art? assign (segid="sbm1" and resid 57 and name he*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 57 and name he*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 4.2
! {vw, 1.99, 2, 3.9}
!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 3.2
! {w, 0.85, 4, 3.9} looks too far
!NOTES 3D NOESY: noesy100- 242 116 25
! ha dispersive
!Phe 43e (nh- 8.33ppm; n= 123.78) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26
!Phe 43f (nh- 8.06ppm; n= 123.22) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26
!Leu 44d
!LONG
assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 44 and name hd*) 1.8 0 2.4
assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 44 and name hd*) 1.8 0 2.4
! {mw, 0.92, 8} both 53hg1* or V80hg2* for test14d strucs:
! 53-44: Average=5.878 Angtroms, stand. dev.=0.9916, min= 4.34, max= 7.379
! 80-44: Average=5.352 Angtroms, stand. dev.=1.498, min= 3.227, max= 8.7
assign (segid="sbm1" and resid 57 and name he*) (segid="sbm1" and resid 44 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 57 and name he*) (segid="sbm2" and resid 44 and name hd*) 1.8 0 3.2
! {w, 1.92, 5, 4.9}
assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 44 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 44 and name hd*) 1.8 0 3.2
! {w, 0.92, 8, 4.4} both 53hg1* or V80hg2* for test14d strucs:
! 53-44: Average=5.878 Angtroms, stand. dev.=0.9916, min= 4.34, max= 7.379
! 80-44: Average=5.352 Angtroms, stand. dev.=1.498, min= 3.227, max= 8.7
!NOTES 3D NOESY: noesy100- ~254 ~120 39
! alpha- 4.04 ppm (8) ~279 ovlps N38 an-4[9/31] & M7 an-4[8/70]
! beta- 1.75 ppm (10) 363 ovlps M7 bn-1[8/83]
! NN-1 (hn102) 8.50ppm, (9/2), 115 ovlps nn[43]
!Leu 44e (nh- 8.28ppm; n= 115.41) hn12
!NOTES 3D NOESY: noesy100- ~257 ~122 39
! NN-1 (hn103) 8.33ppm, (), could ovlp hn12
!Leu 44f (nh- 8.15ppm; n= 115.33) hn11
!NOTES 3D NOESY: noesy100- 268 ~128 39
! NN-1 (hn123)8.06ppm, (5), 131 nearly ovlps hn11
!NOTES 4D CN: too weak and overlapped
!Glu 45
!LONG
!art? assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
! {vw, 0.94, 6*, 1.5} 4D 0.90/22.3 = 80hg2*, 53hg2 0.90, 53hg2 0.96 40hd1* 0.93, 3hg1* ~0.91
!amb/art? assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
! {vw, 3.39, 2, 0, amb}, 43hb* at 3.41/3.44, 53hb 3.36
!NOTES 3D NOESY: noesy100- 338 157 33
!Glu 45e (nh- 7.35ppm; n= 118.63) hn36
!NOTES 3D NOESY: noesy100- 338 157 33
! NOE to 8.15 verifies that d/f overlap
!Glu 45f (nh- 7.32ppm; n= 118.63) hn37
!NOTES 3D NOESY: noesy100- 340 159 33
! NN-2 (hn103) 8.3ppm, (), could ovlp nn-1!
!Glu 46d
!Glu 46e
!Glu 46f
!LONG
!NOTES 3D NOESY: noesy100- 313 ~146 32
! NN (hn116) 7.82ppm, (8/2), ~140 nearly ovlps hn45
! beta-N-1 (hn36) 2.22ppm, (10/2), could ovlp beta
!Ile 47
!LONG
assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 3.2
! {w?, 2.06, 7} w b/c 52hb may contribute
assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 47 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 47 and name hd*) 1.8 0 3.2
! {w, 2.06, 3}
assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 2.4
assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 2.4
! {mw?, 0.85, 8}, ran as 53hg1 or 80hg1 for test14b - 53hg1 closer by 2 A
assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 1.1
assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 1.1
! {s, 0.85, 14}
!amb assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 47 and name hd*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 47 and name hd*) 1.8 0 1.5
! {m, 0.85, 9/3LP}
assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 47 and name hd*) 1.8 0 2.4
assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 47 and name hd*) 1.8 0 2.4
! {mw, 0.85, 9ovlp/5LP}
!art? assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 47 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 47 and name hd*) 1.8 0 4.2
! {vw, 1.85, 1}
assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 1.5
! {m, 1.56, 8}
!amb/art? assign (segid="sbm1" and resid 84 and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 84 and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
! {vw, 4.68, 2}
!NOTES 3D NOESY: noesy100-302 141 28 (values from HOHAHA-HSQC)
! hn too weak to observe in 3D or 4D
!Ile 47e? (nh- 7.81ppm) N= 122.25 hn116 very weak peak
!NOTES 4D CN: too weak
!Lys 48
!nitrogen data too weak
!INTRA
!SEQ
!MED
!LONG
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 217 105 20
! an-1 and he could overlap
!NOTES 4D CN: too weak
!Glu 49
!LONG
!amb assign (segid="sbm1" and resid 83 and name ha) (segid="sbm1" and resid 49 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 83 and name ha) (segid="sbm2" and resid 49 and name hn) 1.8 0 4.2
! {vw, 4.48, 3?, 0, cn, in 3D ?} not in 3D?
assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
! {w, 1.58, 9ov/6, 1.5} w-971120
!NOTES 3D NOESY: noesy100- 304 ~141 31
! NN (hn88) 8.5ppm, , ~113 ovlps nn-1
! NN-2 (hn116) 7.8ppm, (), could ovlp hn59
!NOTES 4D CN: plane overlaps K55, so any NOEs from the CN could be to K55hn
!Gln 50
!LONG
!NOTES 3D NOESY: noesy100- 237 113 22
!NOTES 4D CN: close to D23 in H and N, baseline troulbes at N=11, h=515-525
!Glu 51
!LONG
!NOTES 3D NOESY: noesy100- 184 90 36
! NN-2 (hn59) 7.71ppm, (6), 144 ovlps hn[25]H25 nn[27]
! beta-N-1 (hn88) 1.9ppm, (), could ovlp beta, beta and beta-1 carbons also overlap
!Val 52
!LONG
!amb/SD? assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!amb/SD? assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
! {vw, 3.93, 7*, 0, amb} could be 47ha but 79 looks closer
!amb assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 52 and name hg2*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 52 and name hg2*) 1.8 0 4.2
! {g1, vw, 3.90, 2, 2.9} amb 980105-acd
!amb assign (segid="sbm1" and resid 79 and name he*) (segid="sbm1" and resid 52 and name hg1*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 79 and name he*) (segid="sbm2" and resid 52 and name hg1*) 1.8 0 3.2
! {g1, w, 1.85, 5, 4.4}, max at other plane and off in 13c CS
assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 52 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 52 and name hg2*) 1.8 0 4.2
! {g1, w, 3.38, 5?}
!amb assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 52 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 52 and name hn) 1.8 0 3.2
! {w, 1.65, 6ov, amb} amb 980112 b/c off slightly in CS, 83hb at 1.62
assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 52 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 52 and name hg2*) 1.8 0 4.2
! {g1, w, 1.56, 8?shoulder, 4.4}
!art? assign (segid="sbm1" and resid 84 and name hb*) (segid="sbm1" and resid 52 and name hg1*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 84 and name hb*) (segid="sbm2" and resid 52 and name hg1*) 1.8 0 4.2
! {g1, vw, 2.70, 3, 3.9}
!AMB
!NOTES 3D NOESY: noesy100- 365 168 34
!Val 53
!LONG
!amb assign (segid="sbm1" and resid 41 and name ha) (segid="sbm1" and resid 53 and name hg1*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 41 and name ha) (segid="sbm2" and resid 53 and name hg1*) 1.8 0 4.2
! {vw, 3.97, 3 oivlp?, 1.5, amb} looks too far on model
!for test21: Average=9.127 Angtroms, stand. dev.=0.5104, min= 8.286, max= 9.724
!amb assign (segid="sbm1" and resid 44 and name hg) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 44 and name hg) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 3.2
! {w, 1.56, 5, 1.5} not sure about 44hg assignment - 980119
!R assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 53 and name hg1*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 53 and name hg1*) 1.8 0 1.5
! {m, 0.71, 11, 4.4}
!R assign (segid="sbm1" and resid 47 and name hg2*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 47 and name hg2*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 3.2
! {w, 0.71, 6, 3.0}
assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
! {vw, 1.78, 2, 2.5}
!SD? assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
! {vw, 1.00, *, 2.5}
assign (segid="sbm1" and resid 47 and name hd*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 47 and name hd*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 3.2
! {w, 0.92, 5, 3.0}
!art? assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
! {vw, 0.50, 2, 3.0}
assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
! {w, 1.65, 3/1, 1.5, cn}
assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 1.1
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 1.1
! {s, 1.63, 15, 3.0}
!NOTES 3D NOESY: noesy100- 387 178 32
! beta-N-1 (hn2.0) 2.0ppm, (10/2),could ovlp beta, ovlps in Carbon as well
!Asp 54
!LONG
!NOTES 3D NOESY: noesy100- 227 108 31
! V52 alpha-N-2 (hn34) 3.66ppm, (9/2), 293 could ovlp an-4
! Q50 alpha-N-4 (hn88) 3.66ppm, (9/2), 293 could ovlp an-2
!NOTES 4D CN: close to O1 in D1
!Lys 55
!LONG
!NOTES 3D NOESY: noesy100- 302 141 31
!NOTES 4D CN: plane overlaps E49, so NOEs from 4D CN could be to E49 instead
!Val 56
!LONG
!amb assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 4.2
! {vw, 0.59, 3, 3.0} amb - not see 56hg2 to 36hd
!art? assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 1.5
!art? assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 1.5
! {m, 1.21, 7, 2.5}
assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 4.2
! {vw, 4.33, 5, 1.5} vw for sani
assign (segid="sbm1" and resid 76 and name he*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 2.5
assign (segid="sbm2" and resid 76 and name he*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 2.5
! {m, 7.31, 8, 4.4, 76hd,e,z???} add 1A for ambigu 76he closest for test14c structures 980108
assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 3.2
! {w, 3.90, 6} viol with wk for asbd9
assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 3.2
! {w, 2.20, 4}
!R assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 3.2
! {w, 1.84, 6}
!amb/sani assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 3.2
!amb/sani assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 3.2
! {w, 2.48, 7, 2.5}
!56hg*-79he* assigened
!amb assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 1.5
! {m, 3.34, 11, 1.5} 80ha or 53ha - both make sense from model?
assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 56 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 56 and name hn) 1.8 0 4.2
! {vw, 1.07, 2, 1.5, amb}
!NOTES 3D NOESY: noesy100- 278 131 27
! E58 NN+2 (hn39) 8.27ppm, (), could ovlp nn
! V52 alpha-N-4 (hn34) 3.66ppm, (10/2), ~293, could ovlp ha
!Met 57
!LONG
assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
! {w, 3.49, 6, 1.5}
assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
! {w, 1.21, 4, 2.5}
!RS assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
! {w, 1.21, 5, 2.5}
assign (segid="sbm1" and resid 36 and name hb) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name hb) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
! {w, 1.71, 7, 1.5}
assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 57 and name he*) 1.8 0 2.4
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 57 and name he*) 1.8 0 2.4
! {mw, 0.50, 9, 3.0} 57he to 36hd onlt 7 lvls
assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 57 and name he*) 1.8 0 1.5
assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 57 and name he*) 1.8 0 1.5
! {m, 0.78, >15 ridge, 3.0}
assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
! {w, 4.19, 3, 1.5}
!R assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
! {w?, 0.71, 9, 4.4} 44 sees as weak
assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 57 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 57 and name hn) 1.8 0 4.2
! {vw, 1.07, 7*, 1.5, amb}
assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
! {w, 1.07, 7, 3.0}
!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 57 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 57 and name hn) 1.8 0 4.2
! {vw?, 0.94, 6, 1.5, amb} 53hg1* at 0.96
!NOTES 3D NOESY: noesy100- 256 ~121 37
! E58 NN (hn39) 8.27ppm, (>10/2), ~123 ovlps hn19
! V56 beta-N-1 (hn80) 2.33ppm, (10/2), ovlps hb2 in H and C
!Glu 58
!LONG
!amb assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 58 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 58 and name hn) 1.8 0 4.2
! {vw, 1.07, 8*, 1.5, amb}
!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 58 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 58 and name hn) 1.8 0 4.2
! {vw, 0.96, 7*, 1.5, amb} could be 53hg1* at 0.96
!NOTES 3D NOESY: noesy100- 260 123 33
!NOTES 4D CN
! M57 NN-1 (hn19) 8.30ppm, (), could ovlp hn39
! T59 NN (hn18) 8.04ppm, (12), 132 could ovlp nn-2[80]
!Thr 59
!LONG
!amb assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 4.2
! {vw, 2.27, 3, 2.5}
!amb assign (segid="sbm1" and resid 76 and name hz) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 76 and name hz) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
! {vw, 7.30, 8*, 0, amb}
assign (segid="sbm1" and resid 76 and name hz) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name hz) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 3.2
! {w, 7.24-31, 6, 1.5}
! 2-3 aromatics in 4D, not sure which 1H of 76 so used hz b/c looks closest on model - 3/28/96
!amb assign (segid="sbm1" and resid 76 and name hd*) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 76 and name hd*) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 3.2
! {w, 7.24-31, 6, 3.9}
!amb assign (segid="sbm1" and resid 76 and name he*) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 76 and name he*) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 3.2
! {w, 7.24-31, 6, 3.9}
!NOTES 3D NOESY: noesy100- 281 132 37
! NN-1 (hn39) 8.2ppm, (14), 123 could ovlp nn-2[19]
! NN-2 (hn19) 8.3ppm, (14/2), could ovlp nn-1[39]
!Leu 60
!LONG
!DL assign (segid="sbm1" and resid 28 and name hd*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 4.2
!DL assign (segid="sbm2" and resid 28 and name hd*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 4.2
! {d'', vw, 1.49, 3, 3.9}
!R assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 60 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 60 and name hd*) 1.8 0 3.2
! {d'', w, 3.76, 5, 2.9}
!amb/art? assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 4.2
! {d'', vw, 2.27, 2, 3.9}
!amb/art? assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 4.2
! {d'', vw, 1.49, 1, 3.9}
!amb/art? assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 4.2
! {d'', vw, 1.07, 1, 3.9}
!amb assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 4.2
! {d', vw, 1.42, 2, 3.9}
!R assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 1.5
! {d', m, 0.85, 9, 5.8}
!R assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 3.2
! {d', w, 0.85, 3, 5.8}
!R assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 60 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 60 and name hd*) 1.8 0 1.5
! {d', m, 3.48, 8, 2.9}
assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 3.2
! {d', w, 1.63, 3, 3.9}
!RS assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 3.2
! {d', w, 1.63, 3, 3.9}
assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 1.5
! {d', m, 0.59, 8, 4.4}
!amb assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 60 and name hd*) 1.8 0 7.1
!amb assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 60 and name hd*) 1.8 0 7.1
! {d'', vw, 4.26, 2, 2.9} off in CS for 37ha
assign (segid="sbm1" and resid 76 and name hz) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name hz) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
! {vw, 7.30, 8*, 0, amb} not sure which 1H of 76, used hz b/c looks closest on model - 3/28/96
!NOTES 3D NOESY: noesy100- 298 140 29
! D61 NN (hn20) 7.7ppm, (11), ovlps L60 hn[68]
!Asp 61
!LONG
!amb assign (segid="sbm1" and resid 33 and name he*) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 33 and name he*) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
! {vw, 3.05, 5*, 0, amb}, 33he* unassigned for sure (2.9 possible), and Lys he usually about 3.0
!NOTES 3D NOESY: noesy100- 304 142 36
! NN-1 (hn68) 7.81ppm, (25/3), could ovlp D61 hn20
! NN (hn53) 7.78ppm, (25/3), could ovlp D61 hn20
!Glu 62
!LONG
!NOTES 3D NOESY: noesy100- 301 141 32
! NN-1 (hn20) 7.74ppm, (), ovlps E62 hn53
! NN-2 (hn68) 7.81ppm, (), ovlps E62 hn53
!Asp 63
!LONG
!NOTES 3D NOESY: noesy100- 350 162 34
! E62 NN-1 (hn53) 7.79ppm, (14/2), 141 could ovlp nn-2[20]
! D61 NN-2 (hn20) 7.74ppm, (14/2), 141 could ovlp nn-1[53]
assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 63 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 63 and name ha) 1.8 0 3.2
!Gly 64
!LONG
!assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 64 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 64 and name hn) 1.8 0 4.2
! {vw, 2.30, 7*, 1.0, amb} 58hg2 2.27 but looks too far {DJW removed}
!amb assign (segid="sbm1" and resid 30 and name hn) (segid="sbm1" and resid 64 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 30 and name hn) (segid="sbm2" and resid 64 and name hn) 1.8 0 4.2
! {vw, 9.36, 3*, 0}
!NOTES 3D NOESY: noesy100- 290 136 49
! G66 NN+2 (hn4) 8.09ppm, (), could ovlp nn
!Asp 65
!LONG
!NOTES 3D NOESY: noesy100- 274 129 38
! NN (hn4) 8.09ppm, (24/2), could ovlp hn16
!Gly 66
!LONG
!R assign (segid="sbm1" and resid 29 and name hn) (segid="sbm1" and resid 66 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 29 and name hn) (segid="sbm2" and resid 66 and name hn) 1.8 0 4.2
! {vw?, 9.10, 3*}
assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 66 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 66 and name hn) 1.8 0 4.2
! {w, 2.30, 2, amb{DJW removed}
assign (segid="sbm1" and resid 29 and name he*) (segid="sbm1" and resid 66 and name ha) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name he*) (segid="sbm2" and resid 66 and name ha) 1.8 0 4.2
!assign (segid="sbm1" and resid 29 and name hg*) (segid="sbm1" and resid 66 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 29 and name hg*) (segid="sbm2" and resid 66 and name hn) 1.8 0 4.2
! {vw, 1.78, 2, amb}{DJW removed}
assign (segid="sbm1" and resid 29 and name he*) (segid="sbm1" and resid 66 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name he*) (segid="sbm2" and resid 66 and name hn) 1.8 0 4.2
! {vw, 1.54, 2, amb} not sure on CS assignment for 29hd1
!NOTES 3D NOESY: noesy100- 274 129 47
! D65 NN-1 (hn16) 8.09ppm, (), ovlps hn4
!Glu 67
!LONG
assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
! {vw, 4.91, 8*ov, 0, amb}, could be 65ha at 4.88
assign (segid="sbm1" and resid 28 and name hg*) (segid="sbm1" and resid 67 and name ha) 1.8 0 1.7
assign (segid="sbm2" and resid 28 and name hg*) (segid="sbm2" and resid 67 and name ha) 1.8 0 1.7
!amb assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
! {vw, 2.38, 8ov 67hg, 1.0}
assign (segid="sbm1" and resid 29 and name hn) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name hn) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
! {vw, 9.10, ~5*, 0, amb}
!amb assign (segid="sbm1" and resid 28/29 and name hd?) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 28/29 and name hd?) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
! {vw, 1.51, 1, 0, amb}
!amb assign (segid="sbm1" and resid 29 and name he*) (segid="sbm1" and resid 67 and name hn) 1.8 0 5.2
!amb assign (segid="sbm2" and resid 29 and name he*) (segid="sbm2" and resid 67 and name hn) 1.8 0 5.2
! {vw, 2.81, 2, 1.0, amb}, 29he* or 65hb1, 65hb1 looks too far
!NOTES 3D NOESY: noesy100- 241 115 33
! D65 NN-2 (hn16) 8.09ppm, (), could ovlp nn-1
!Cys 68
!LONG
assign (segid="sbm1" and resid 26 and name ha) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 26 and name ha) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
! {vw, 5.37, 2/*, 0, ncn}
assign (segid="sbm1" and resid 26 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 26 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
! {vw, 1.73, 8ov, 1.0, amb} looks far for 26hb*, but too strong for 28hb2 alone or 28hd*
assign (segid="sbm1" and resid 27 and name hn) (segid="sbm1" and resid 68 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 27 and name hn) (segid="sbm2" and resid 68 and name hn) 1.8 0 1.7
! {m, 8.71, 9, 0}
assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 3.2
! {w, 1.51, 6, 1.0, n} 26hd*, 26hg1, 27hb1, and 32hg all @ 1.51, 27hb1 looks closest
!RS assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
! {vw, 1.26, ~8*, 1.0, amb}
assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
! {vw, 0.64, ~9*, 3.4, amb}
assign (segid="sbm1" and resid 28 and name hn) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 28 and name hn) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
! {vw, 9.26, 3, 0, amb}
assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 68 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 68 and name hn) 1.8 0 3.2
! {w, 4.91, 4, 0, ncn}
assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 3.2
! {w, 2.35, 5ov?, 1.0, amb} 67hg1 at 2.38?
!RS assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 3.2
! {w, 1.73, 8ov?, 1.0, amb} could also be 28hd* and 26hb* but they look too far
assign (segid="sbm1" and resid 29 and name hn) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name hn) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
! {vw, 9.11, 1, 0, amb}
!NOTES 3D NOESY: noesy100- 164 82 31
! X/Y= R20hg1,hg2 not in 4D NOESY, also observed for G66
!NOTES 4D CN
! K26ha 4 ctrs in 4D 9* in 3D go with 2
! K28ha 6ctrs in 4D 3 in 3D go with 4
!Asp 69
!LONG
assign (segid="sbm1" and resid 26 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 26 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
! {vw, 1.73, 4*, 1.0, amb}
!amb assign (segid="sbm1" and resid 27/26 and name hb2/g2) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 27/26 and name hb2/g2) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
! {vw, 1.26, 4*, 0, amb}
!NOTES 3D NOESY: noesy100- 233 111 27
!Phe 70 - LONG
assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
! {w, 7.11, 2} lots possibilities at 7.11
assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 70 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 70 and name ha) 1.8 0 2.4
assign (segid="sbm1" and resid 14 and name hz) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 14 and name hz) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
! {w, 7.30, 8*, amb}could be 71he21 at 7.32 but dont see he22 at 6.70
! amb/anis 980106-acd b/c of large vio for 70 N-HN anis
!NOTES 3D NOESY: noesy100- 181 89 32
assign (segid="sbm1" and resid 14 and name hz) (segid="sbm1" and resid 70 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 14 and name hz) (segid="sbm2" and resid 70 and name ha) 1.8 0 3.2
!Gln 71
!LONG
!NOTES 3D NOESY: noesy100- 288 135 35
! D69 NN-2 (hn78) 8.58ppm, (4/2), 110 could ovlp nn+2
! F73 NN+2 (hn72) 8.62ppm, (4/2), 110 could ovlp nn-2
!Glu 72
!close to Q16 in 1H and 15N
!LONG
!NOTES 3D NOESY: noesy100- 254 121 28
! M74 NN+2 (hn32) 8.00ppm, () could ovlp nn-1
!Phe 73 - LONG
!SD? assign (segid="sbm1" and resid 14 and name hd*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 14 and name hd*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
! {vw, 6.24, 4*, 2.4, amb}
!amb assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 73 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 73 and name hn) 1.8 0 3.2
! {w, 7.11, 2, 2.4, amb} 73he* also at 7.11, but it could not be wk to 73hn b/c too far away
!amb assign (segid="sbm1" and resid 14 and name hz) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 14 and name hz) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
! {vw, 7.30-3, 6*, 0} 76ring 7.27 and 7.30 but far away, 88ring 7.34 could be close?
!assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
! {vw, 0.64, 5*, 3.4, amb
!assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
! {vw, 1.51, ~15*, amb} 26hg1, 26hd*, and 32hg also at 1.51
!RS assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
! {vw, 1.24, 2ov, 1.5, amb} 75hb* looks too far, think its 32hd1* at 1.21 and 27hb2 at 1.26
!amb assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
! {vw, 1.24, 2ov, 2.9, amb} could be 75hb* at 1.24
!R assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 73 and name ha) 1.8 0 3.2
!R assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 73 and name ha) 1.8 0 3.2
! {w, 1.21, 4, 2.9, nv 0}
!R assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 73 and name hb*) 1.8 0 4.2
!R assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 73 and name hb*) 1.8 0 4.2
! {vw, 1.21, 2*, 3.9}
!NOTES 3D NOESY: noesy100- 229 110 29
! Q71 NN-2 (hn28) 7.93ppm, (), could ovlp nn
!NOTES 4D CN: close to O1 in D1 so intensity greatly attenuated
!Met 74 - LONG
assign (segid="sbm1" and resid 7 and name he*) (segid="sbm2" and resid 74 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 7 and name he*) (segid="sbm1" and resid 74 and name he*) 1.8 0 3.2
! {m, 2.06, 13, 3.0, md cfilt} med as both intra and inter
! Dist over 10 (test_rama3) strucs intra: Average=5.324 Angtroms, stand. dev.=0.4607, min= 4.231, max= 6.081
! Dist over 10 (test_rama3) strucs inter: Average=5.691 Angtroms, stand. dev.=0.7689, min= 4.542, max= 6.957
assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 74 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 74 and name he*) 1.8 0 3.2
! {mw, 1.00, 16, med cfilt?} mw b/c some inter contribution
!amb assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
! {vw, 0.97, 3*, 2.9}
!RS assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 74 and name he*) 1.8 0 1.5
!RS assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 74 and name he*) 1.8 0 1.5
! {m?, 0.92, >12 ovlp L3hd1*?, 4.4, wk cfilt 1.00}
!amb assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 74 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 74 and name he*) 1.8 0 4.2
! {vw, 4.11, 2, 1.5} amb 980112 b/c off in CS
!amb assign (segid="sbm1" and resid 25 and name ha) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 25 and name ha) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
! {vw, 4.88, 4*, 0, amb}, 25ha at 4.91 to 25hn so CS off
!amb assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
! {vw, 0.61, ~9*, 3.4, amb}
!NOTES 3D NOESY: noesy100- 282 133 34
! F76 NN+2 (hn23) 7.99ppm, (), could ovlp M74 hn32
!Ala 75
!NOTES 3D NOESY: noesy100- 294 138 22
! M74 NN-1 (hn32) 8.00ppm, (14/2), 133 ovlps nn
! F76 NN (hn23) 7.99ppm, (14/2), 133 ovlps nn-1
!Phe 76
!LONG
!assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 76 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 76 and name hn) 1.8 0 4.2
! {vw, 0.94, 3, 2.9, amb}{DJW removed}
!art? assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 76 and name hn) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 76 and name hn) 1.8 0 3.2
! {w, 1.15/23.4, 5, 1.5, cn} off in CS fro 56hg1* and looks too far
!amb assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 76 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 76 and name hn) 1.8 0 4.2
! {vw, 0.80, 2ov, 1.5} 77hg1 at 0.78, 56hg2* at 0.83, could be both?, 77hg1* looks too far
!NOTES 3D NOESY: noesy100- 283 133 35
! ha vw in 3D NOESY and 10 ctrs in 4D go with 5 ctrs
!Val 77
!LONG
!amb assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
! {vw, 1.07, 9*ov, 2.9}
!R/amb assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 1.5
!R/amb assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 1.5
! {m, 0.92/25.6, 12ov?, 4.4} could be to both L3hd< and L10hd>, see L10 long
assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
! {w?, 1.24, 7ov?, 2.9, amb} 75hb* at 1.24, dist to 32hd* = 7.4A, 5.1A to 75hb*
!assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
! {w, 1.13, 7, 4.4}{DJW removed}
!amb/RS assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 77 and name hn) 1.8 0 3.2
!amb/RS assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 77 and name hn) 1.8 0 3.2
! {w, 0.94, 5, 2.9, amb} L10hd2* 0.97 also?, it should be there
assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
! {vw, 0.61, 4ov, amb}
assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
! {w, 0.57, 5, 3.0}
!R assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 1.5
! {m, 0.85, 11ov?, 4.4}
!R/amb assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
!R/amb assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
! {w?, 0.94, 8, 4.4}
!art? assign (segid="sbm1" and resid 40? and name hd2*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 1.5
!art? assign (segid="sbm2" and resid 40? and name hd2*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 1.5
! {m, 0.57, 8, 3.0} off in CS for 40hd2*
!amb assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
! {w, 0.94, 9, 4.4} looks too far for 40hd2*, probably to L3hd2*
!NOTES 3D NOESY: noesy100- 244 116 35
! A75 NN-2 (hn87) 7.8ppm, (5/2), 139 could ovlp nn+2
! M79 NN+2 (hn79) 7.8ppm, (5/2), 139 could ovlp nn-2
!Ser 78
!LONG
!NOTES 3D NOESY: noesy100- 228 109 32
! M79 NN (hn79) 7.85ppm, (12), 139 could ovlp nn+2
!Met 79 - LONG
!amb assign (segid="sbm1" and resid 52 and name hg*) (segid="sbm1" and resid 79 and name hn) 1.8 0 5.7
!amb assign (segid="sbm2" and resid 52 and name hg*) (segid="sbm2" and resid 79 and name hn) 1.8 0 5.7
! {vw, 0.80, 3, 1.5, amb} could be to V77hg1* at 0.78 and/or 52hg2* at 0.83
assign (segid="sbm1" and resid 52 and name hg1*) (segid="sbm1" and resid 79 and name he*) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name hg1*) (segid="sbm2" and resid 79 and name he*) 1.8 0 4.2
! {w, 0.78/20.7, 10, 3.0 may be to both 52hg2* and 56hg2*, at least weak to 56hg2*
!amb assign (segid="sbm1" and resid 55 and name hg*) (segid="sbm1" and resid 79 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 55 and name hg*) (segid="sbm2" and resid 79 and name he*) 1.8 0 4.2
! {vw, 1.42/24.5, 3, 2.5}
assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 79 and name he*) 1.8 0 2.5
assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 79 and name he*) 1.8 0 2.5
! {m, 1.14/23.3, 10}{lowered 1 A since ambiguous}
assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 79 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 79 and name he*) 1.8 0 3.2
! {w, 0.78/20.7, 10, 3.0} may be to both 52hg2* and 56hg2*, at least weak to 56hg2*
!NOTES 3D NOESY: noesy100- 297 139 27
! V80 NN (hn22) 7.80ppm, (25/2), ~139 could ovlp M79 hn79
!Val 80 - LONG
assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 1.5
! {m, 0.78, 9}
assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 1.5
! {m, 0.59, 9}
assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 4.2
! {w, 0.85, 6}
!amb assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 3.2
! {w, 3.28, 4}
assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 3.2
!{m?, 0.78, >15} could be to both 56hg1 and 52hg1, for test14d structures with OR assignment:
! 56hg1#-80hg2#: Ave=4.196 Angtroms, stand. dev.=0.3527, min= 3.476, max= 4.705
! 52hg1#-80hg2#: Ave=7.136 Angtroms, stand. dev.=0.2377, min= 6.701, max= 7.538
!since it could be partially from both, I lowered it from 1.1 to 3.2 DJW
!amb assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 3.2
! {w, 0.36/25.6, 4}
!NOTES 3D NOESY: noesy100- 298 139 36
! M79 NN-1 (hn79) ppm, (22/2), ~139 ovlps V80 hn22
! T81 NN+2 (hn) ppm, (), could ovlp hn22
!NOTES 4D CN: M79 an-1 could also be R20, F88
!Thr 81
!LONG
!art? assign (segid="sbm1" and resid 40 and name ha) (segid="sbm1" and resid 81 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 40 and name ha) (segid="sbm2" and resid 81 and name hn) 1.8 0 4.2
! {vw, 5.04, 2*, 0, amb}
!amb assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
! {w, 7.17, 3, 4.4}
assign (segid="sbm1" and resid 43 and name he*) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 43 and name he*) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
! {w, 7.38, 5, 4.4}
!NOTES 3D NOESY: noesy100- ~270 ~127 38
! V80 NN-1 (hn22) 7.80ppm, (10/3), ~139 could ovlp nn and nn-2
! T82 NN (hn111) 7.87ppm, (10/3), ~139 could ovlp nn-1/-2
! M79 NN-2 (hn79) 7.83ppm, (10/3), ~139 could ovlp nn and nn-1
!NOTES 4D CN
! V80 aN-1 (hn22) and V77 aN-4 (hn29) 3.4ppm, ovlp @ C=67.23; could also be I11 or V53
! S78an-3 could also be S41ha,hb or I47hb
!Thr 82
!LONG
!amb assign (segid="sbm1" and resid 48 and name hb*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 48 and name hb*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 4.2
! {vw, 1.71, 2, 2.5}
!amb assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 3.2
! {w, 0.78, 6, 3.0}
!amb assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 1.5
! {m, 0.92, 8, 3.0}
!NOTES 3D NOESY: noesy100- 293 137 45
! there was some uncertainty about the assignment of ha and hb however a unique
! noe was observed for A83 to 3.79,68.38 consistent with the current
! assignment of the ha and hb for T82
! M79 aN-3 (hn79) 3.96ppm, vw(9), ~282 could ovlp an-4; strgr at 8.6ppm
! S78 aN-4 (hn49) 3.96ppm, vw(9), ~282 could ovlp an-3; strgr at 8.6ppm
!vw pk 100ms NOESY looks like two peaks 7.88/7.86
!Ala 83
!LONG
!amb/art? assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 4.2
! {vw, 0.64, 1}
assign (segid="sbm1" and resid 49 and name hb*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 2.4
assign (segid="sbm2" and resid 49 and name hb*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 2.4
! {mw?, 1.92, 8}
assign (segid="sbm1" and resid 49 and name hg*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 49 and name hg*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 3.2
! {w, 2.13, 3}
assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 83 and name hb*) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 83 and name hb*) 1.8 0 4.2
! {vw, 3.62, 3}
assign (segid="sbm1" and resid 52 and name hb) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name hb) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
! {vw, 2.11, 3, amb}
assign (segid="sbm1" and resid 52 and name hb) (segid="sbm1" and resid 83 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 52 and name hb) (segid="sbm2" and resid 83 and name hb*) 1.8 0 3.2
! {m, 2.06, 10ov}{Lowered to 3.2 since ambiguous; DJW lowered}
!R assign (segid="sbm1" and resid 52 and name hg*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 52 and name hg*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 1.5
! {m, 0.99, 10}
assign (segid="sbm1" and resid 52 and name hg1*) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name hg1*) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
! {w, 0.83, 5/2} looks OK 971125
assign (segid="sbm1" and resid 52 and name hg1*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 1.7
assign (segid="sbm2" and resid 52 and name hg1*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 1.7
! {s?, 0.78/20.7, 16/ridge}
assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 83 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 83 and name hb*) 1.8 0 3.2
! {mw?, 3.34, 9ov?}
assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 83 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 83 and name hb*) 1.8 0 3.2
! {w?, 2.06, 10ov}
!amb assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 3.2
! {w?, 0.99, 10?, 3.0}
!NOTES 3D NOESY: noesy100- 347 160 29
! ha dispersive in 3D NOESY; hb 17 ctrs in both expts so 9 ctrs used for ha
!Cys 84
!LONG
!amb assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
! {vw, 3.33, 5*, amb}
!art? assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
! {vw, 2.08, 3*, amb}
!NOTES 3D NOESY: noesy100- 325 151 37
!His 85?
!INTRA
!LONG
!(nh- 8.35ppm) hn119
! seems to be multiple 8.35, 8.34, 8.33
! nn region differs a little between 100 and 200 ms
!
!noesy100- ~254 ~121 48
!alpha?- 3.68 ppm () ~292 ovlps has[3], could be 3.8 instead
!beta1- 2.16 ppm () 348 ovlps peak from G22(hn3)
!beta2- 1.89 ppm () 358 ovlps peak from G22
!Glu 86?
!LONG
!(nh- 8.01ppm) hn107 dispersive amide in 100ms close to E91 in 1H and 15N
!noesy100- 281 ~132 20
!alpha- 4.36 ppm () missing in NOESY, present in TOCSY
!beta1- 2.22 ppm vw(8) 346 close to negative peak
!beta2- 1.86 ppm (4) 359
!gamma1- 2.57 ppm vw(9) 340
!gamma2- 2.38 ppm vw(6) 333 close to negative peak
!Phe 87
!INTRA
!LONG
!amb assign (segid="sbm1" and resid 81 and name hg2*) (segid="sbm1" and resid 87 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 81 and name hg2*) (segid="sbm2" and resid 87 and name hd*) 1.8 0 3.2
! {w, 1.05, 4, 2D amb} 10hd1* at 1.08
assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 87 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 87 and name hd*) 1.8 0 3.2
! {w, 0.62, 4, 2D amb}
!(nh- 8.61ppm) hn122
!noesy100- 229 ~109 25
!alpha- 3.96 ppm (4) 282
!beta1- 2.00 ppm (5) 354
!beta2- 1.86 ppm (5) 359 could ovpl b2n-1
!??in tocsy- 1.56 ppm (3)
!
!Phe 88
!LONG
!NOTES 3D NOESY: noesy100- 329 ~153 40
! E89 NN (hn60) 7.57ppm, (~6), ~149 ovlps F88 hn5
!Glu 89
!LONG
!amb assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
! {vw, 7.19, 8*, amb}
!NOTES 3D NOESY: noesy100-320 149 31
!His 90
!LONG
!NOTES 3D NOESY: noesy100- 274 129 32
! ha dispersive in 3D, stronger in 4D E91 NN (hn90) ppm, (17/2), ~129 could ovlp H90 hn114
!Glu 91
!LONG
!NOTES 3D NOESY
! noesy100- 273 129 20
! H90 NN-1 (hn114) 8.0ppm, (), could ovlp E91 hn90
!NOTES 4D CN
! H90ha 13 ctrs in 4D close to H2O in 3D go with 6 ctrs
!Note 1: number in parentheses are number of contours seen at lvl=0.02 of NOESY-HMQC
! for weak peaks and at lvl=0.1 for others
! Nilges et al. Biopolymers 29, 813-822, (1990).
!note 2: Naming- upfield = > , downfield = <
! previous naming was downfield "1" and upfield "2"
! Two beta protons are named downfield beta proton, hb1,
! and upfield beta proton, hb2; if degenerate, then hb*.
! For CH3 protons the protons hb11,hb12,hb13 and hb21,hb22,hb23.
! If degenerate, use hb1* for the downfield and hb2* for the upfield.
! Gamma, delta, epsilon, and eta, protons were treated in a similar manner.
!note 3a: Pseudo-corrections - NOT USED as of noe10.tbl, swith to sum averaging - ACD 971126
! (a) CH3 groups add 1.0 A to the upper limit
! (b) CH2 group with degenerate protons add 1.0 A to the upper limit
! (c) degenerate CH3 groups for V, L add 1.7 A to the upper limit
! (d) aromatics add 2.3 A to the upper limit
!Conditions for 3D 100 ms NOESY-HSQC
!contour level = 0.1
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contour) = 1.8 0 0.9 (0 to 2.7 angstroms)
!strong noe (>10 contour) = 1.8 0 1.1 (0 to 2.9 angstroms for hn)
!medium noe (7-10 contours) = 1.8 0 1.5 (0 to 3.3 angstroms)
!medium noe (7-10 contours) = 1.8 0 1.7 (0 to 3.5 angstroms for hns)
!weak noe (3-6 countours) = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours) = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!residue (nh- ppm) arbitrary assignment
! (destination residue) (origin residue)
!assign (segid="sbm1" and resid and name hn) (segid="sbm1" and resid and name hn)
! {s-m-w, dest'n ppm, # contours,correction}
!order:
! intraresidue
! sequentials
! medium range
! long range ordered by dest'n ppm value
! notes about questions
!Definitions of codes for commenting out NOEs
! !I!: all intraresidue NOEs commented out
! !viol!: comment out b/c violation in xplor run(s)
! !R!: redundant; weaker of two removed, if equal # levels first appearing removed
! !amb!: ambiguous and may not necessarily be resolved from any NOESY spectra
!*******************************************************************************************
!**** DATA FROM 3D 13C-EDITED AND 4D 13C,13C-EDITED NOESY SPECTRA **************************
!*******************************************************************************************
!All parameters not mentioned here are same for the 13C-edited NOESY
!
!Conditions for 3D 13C-edited NOESY-HSQC
!contour level = 0.2
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contours) = 1.8 0 0.9 (0 to 2.7 angstroms)
!medium noe (7-10 contours) = 1.8 0 1.5 (0 to 3.3 angstroms)
!weak noe (3-6 countours) = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours) = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!*******************************************************************************************
!Ser 1a
!(nh-10.23; n= 121.93 ppm) hn104 no sidechain peaks in 3D TOCSY
!INTER
!AMB
!amb assign (segid="sbm1" and resid and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ?
! {, 0.61, 2*, }
!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ?
! {, 1.70, ?*, }
!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ?
! {, 2.60, 4*, }
!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ?
! {, 8.39, 3*, }
!NOTES 3D NOESY: noesy100-92 51 28
! NOE, hn[], D2(pt), ovlp
! NN,98, could ovlp nn+2
! N+2 (hn70/hn71), 98, could ovlp nn
! N+3 (hn55), 129
! N+4 (hn26), 112
!Ser 1b (nh-9.95ppm; n= 120.73) hn108
!NOTES 3D NOESY: noesy100-115 61 30
! no sidechain peaks in 3D TOCSY
! sc NOEs at 4.33, 2.27, 1.84, 1.73
! NN, 98, could ovlp nn+2
! N+2 (hn70/hn71) 98
! N+3 (hn55) 128
! N+4 (hn26) 112
!NOTES 4D CN: signals stronger in 4D than 3D as exected in range of H2O
!Glu 2
!INTER
assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm2" and resid 2 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm1" and resid 2 and name hn) 1.8 0 3.2
! {w, 1.21, 4, 2.9, cn}
!AMB
!amb assign (segid="sbm1" and resid 43 and name ha) (segid="sbm1" and resid 2 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 43 and name ha) (segid="sbm2" and resid 2 and name hn) 1.8 0 3.2
! {w, 4.66, 11?, 0, cn}, probably S1ha as assigned above
!remove 1ha-2hn b/c dispersive and very weak in 3d
!NOTES 3D NOESY
! (nh- 8.93ppm; n= 120.7) hn62
! noesy100- 202 98 30
! NN (hn70), 8.94, could ovlp hn62
! NN+2 (hn55) 129
! NN+3 (hn24/hn26?), 113
!NOTES 4D CN: Y= S1 or F43
!Leu 3a
!INTER
!amb assign (segid="sbm1" and resid 9 and name hb*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 9 and name hb*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
! {d<, w, 1.65, 12, 4.4, w cfilt} could have intra contribution from A6hb*
!amb 980108 b/c pk stronger to L10hd>, and 10hd* to 6hb* much closer from model
assign (segid="sbm1" and resid 10 and name ha) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name ha) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
! {d<, w, 4.12, >15ov, 2.9, wk cfilt}
assign (segid="sbm1" and resid 10 and name hg) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name hg) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
! {d<, w, 1.99, 9, 2.9, wk cfilt}
!R assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
! {d>, w, 0.92, 8ovlp, 5.8, wk cfilt at 0.95}
assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm2" and resid 3 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm1" and resid 3 and name hn) 1.8 0 2.4
! {mw, 1.21-4, 8, 2.9, ncn}
!R assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 1.1
!R assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 1.1
! {d<, s, 1.22, 15, 5.8}
!R assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 1.5
! {d>, m, 1.22, 9, 5.8}
assign (segid="sbm1" and resid 13 and name hb) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name hb) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
! {d<, w, 2.30, 7, 2.9, wk cfilt}
!R assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
! {d<, w?, 0.61, 9, 5.8, wk? cfilt}
!R assign (segid="sbm1" and resid 36 and name hg*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 36 and name hg*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 1.5
! {d>, m, 0.84, 9ov, 5.8, cfilt}
!amb/R assign (segid="sbm1" and resid 37 and name ha) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 37 and name ha) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
! {d>, w, 4.20, 10, 1.5, vwk cfilt}, 37ha sees m pk at 0.77 in cfilt
assign (segid="sbm1" and resid 39 and name hb*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 39 and name hb*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
! {d>, w, 1.71, 7, 3.9, wk cfilt ov 3hb2}
!amb assign (segid="sbm1" and resid 40 and name hb*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 40 and name hb*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
! {d>, vw, 2.06, 2, 3.9, no cfilt}
!amb/RS assign (segid="sbm1" and resid 40 and name hb*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
!amb/RS assign (segid="sbm2" and resid 40 and name hb*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
! {d>, vw, 1.78, 2, 3.9, ov l3hb cfilt}
!amb assign (segid="sbm1" and resid 40 and name hg) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 40 and name hg) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
! {d>, w, 1.49, >12ov, 2.9, wk cfilt}
!amb assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
! {d>, w?, 0.92, >12 ridge, 5.8, wk cfilt 0.90}
!assign (segid="sbm1" and resid 41 and name hb*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
!assign (segid="sbm2" and resid 41 and name hb*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
! {d'', vw?, 3.85, 7, 3.9, wk cfilt} could be s1hb*??, its hb* is amb, but shouldnt see cfilt
! s41hb* at 3.86/61.7 in cfilt sees m-w pk at 0.77
assign (segid="sbm1" and resid 73 and name he*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name he*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
! {d<, w, 7.09/131.2-6, 6, 5.3, m cfilt at 7.09-11} - 73he*/z ? at 7.11/130.5
assign (segid="sbm1" and resid 73 and name hz) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hz) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
! {d<, w, 7.09/128.1, 9, 2.9} 73hz/e* ? at 7.09/128.4
!amb assign (segid="sbm1" and resid 74 and name he*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 74 and name he*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
! {d<, w?, 1.64, 7, 4.4, w cfilt} amb 980108 b/c 10hd close to 3hd in CS
!R assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 1.5
! {d<, m, 0.77, 12, 4.4, s cfilt ovlps 3hd2*}
!R/amb assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!R/amb assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
! {d'', w, 0.77, 15?, 4.4, art?}, ovlps L3hd2* in cfilt
!R assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
! {d<, w, 0.48, 7, 4.4, wk cfilt}
!R assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
! {d>, w, 0.48, 6, 4.4, wk cfilt}
!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
! {d>, vw, 0.92, 8ov, 4.4, wk cfilt at 0.95} vw b/c looks far in model
!amb assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
! {d>, vw, 0.99, 3, 4.4, vw cfilt}
!AMB
!amb assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm2" and resid 3 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm1" and resid 3 and name hn) 1.8 0 4.2
! {vw, 2.41, 9*, 1.0}, 58hg1, 62hg*, 67hg1 at 2.38, 16hb1 at 2.41, 34hg1,
! 2hg* at 2.46, max at 2.43 for 3bhn; wk at 2.40 in cfilt
!NOTES 3D NOESY: noesy100- 201 98 29
! ovlps hn62(E2) in 1H and one 15N plane away
! NN (hn55) 129, ovlps hn62(E2)
! (nh- 8.94; n= 121.37) hn70
!Leu 3b (nh- 9.01ppm) hn73
!NOTES 3D NOESY: noesy100- 194 95 28
! NN (hn35) 7.76ppm, vw(9), 142
!NOTES 4D CN: could not find
!Leu 3c (nh- 8.92; n= 121.62) hn71
! overlaps L3a in 1H and 15N in 3D
!Glu 4a
!INTER
!amb assign (segid="sbm1" and resid 17 and name he*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 17 and name he*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
! {vw, 6.70-8, 5*, 2.4, amb, seen by both 4a/b hn, 41hn not see 4a/bhn
!amb/M assign (segid="sbm1" and resid 42 and name hb*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!amb/M assign (segid="sbm2" and resid 42 and name hb*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
! {vw, 3.52, 9*, 1.0} 4b does not see 3.52
!amb assign (segid="sbm1" and resid 43 and name he*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 43 and name he*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
! {vw, 7.41, *5, 2.4, amb}, this peak clear to 4a_hn, but a shoulder at 4b_hn
!AMB
!amb assign (segid="sbm1" and resid 45 and name hb*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 45 and name hb*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
! {vw, 2.28/35.6, 3, 1.0, cn}, 45hb* makes sense for intramolecular, 34hg2 closest for inter
!amb /M assign (segid="sbm1" and resid 81 and name hb) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!amb /M assign (segid="sbm2" and resid 81 and name hb) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
! {vw, 4.28, 5*, 0, amb}
!amb assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 4 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 4 and name hn) 1.8 0 3.2
! {w, 1.21-4, 5, 1.7}, not seen by E4bhn
!NOTES 3D NOESY: noesy100-273 129 31
! NN-1 (hn70/71) 98, could ovlp nn-2
! NN-2 (hn62), could ovlp nn-1
!Glu 4b (nh- 7.73ppm; n= 118.47) hn35
!NOTES 3D NOESY: noesy100- 305 142 33
! K5 NN (hn30) 7.89ppm, (~3), ~137 ovlps E4b hn35
!NOTES 4D CN: could not find ha=3.33
!Lys 5a
!INTER
!AMB
!amb/DL assign (segid="sbm1" and resid 44 and name hg) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
!amb/DL assign (segid="sbm2" and resid 44 and name hg) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
! {w, 1.65, 4, cn}
!amb/M assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!amb/M assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
! {vw, 5.18, 6*, 0}, H15hn or C68hn, neither make sense, not seen by 5chn
!amb/M assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 5 and name hn) 1.8 0 ?
!amb/M assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 5 and name hn) 1.8 0 ?
! {vw, 5.48, 2*, , amb}
!NOTES 3D NOESY: noesy100- 233 112 35
! (nh- 8.57ppm; n= 117.59) hn24; multiple with hn26 and hn30
! A6a NN (hn83) 131, could ovlp nn-1
! NN-2 (hn70/71) 97, could ovlp NN-3, not ovlpd in hn70/71 strip
! NN-3 (hn62) 97, could ovlp NN-2
!Lys5c (nh- 8.51ppm; n= 117.59) hn26
!3D NOESY: noesy100- 238 114 35
! NN-1 (hn55), could ovlp nn
! NN (hn83) 131, could ovlp nn-1
! NN-2 (hn70/71) 98, could ovlp NN-3
! NN-3 (hn62) 98, could ovlp NN-2
!4D CN: 1.65 may be hd and hg
!Lys 5b (nh- 7.88ppm; n= 118.15) hn30
!NOTES 3D NOESY: noesy100- 292 137 34
!Ala 6a
!INTER
assign (segid="sbm1" and resid 6 and name ha) (segid="sbm2" and resid 6 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 6 and name ha) (segid="sbm1" and resid 6 and name hb*) 1.8 0 3.2
! {w? , , , , } stg cfilt at 4.30, 9hb*-6ha and 6hb*-9ha also poss but look less likely
assign (segid="sbm1" and resid 10 and name ha) (segid="sbm2" and resid 6 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name ha) (segid="sbm1" and resid 6 and name hb*) 1.8 0 3.2
! {w? , , , , } wk cfilt at 4.15, check 4D for 10ha
assign (segid="sbm1" and resid 10 and name hb*) (segid="sbm2" and resid 6 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name hb*) (segid="sbm1" and resid 6 and name hb*) 1.8 0 3.2
! {w? , , , , } m-w cfilt at 2.52, check 4D for 10b*
assign (segid="sbm1" and resid 10 and name hg) (segid="sbm2" and resid 6 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name hg) (segid="sbm1" and resid 6 and name hb*) 1.8 0 3.2
! {w? , , , , } wk cfilt at 1.81 and med at 2.00, both poss l10hg, check 4D for 10hg
!AMB
!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm1" and resid 6 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm2" and resid 6 and name hn) 1.8 0 4.2
! {vw, 0.99, 5, 2.9, amb}, could be inter to L10hd2*, vw b/c vw to 6b-hn
!amb assign (segid="sbm1" and resid 41 and name ha) (segid="sbm1" and resid 6 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 41 and name ha) (segid="sbm2" and resid 6 and name hn) 1.8 0 4.2
! {vw#, 4.07, 2, 0}
!amb assign (segid="sbm1" and resid 42f and name hn) (segid="sbm1" and resid 6a and name hn) 1.8 3.2
!amb assign (segid="sbm2" and resid 42f and name hn) (segid="sbm2" and resid 6a and name hn) 1.8 3.2
! {w, 9.48, 3,1.8 0 ?, to F43-hn multiple near 6a-hn ??
!amb/M assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 6 and name hn) 1.8 0 4.2
!amb/M assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 6 and name hn) 1.8 0 4.2
! {vw, 7.17, 9*, 2.4}
!amb/M assign (segid="sbm1" and resid 43 and name he*/z?) (segid="sbm1" and resid 6 and name hn) 1.8 0 4.2
!amb/M assign (segid="sbm2" and resid 43 and name he*/z?) (segid="sbm2" and resid 6 and name hn) 1.8 0 4.2
! {vw, 7.38, 8*, 2.4}, F43-hn may have multiple near 6a-hn, and these could be to F88 ring
!NOTES 3D NOESY: noesy100- 279 131 26
! aN-2 (hn55) 3.3ppm,~304, ovlpd w/another peak
!Ala 6b (nh- 8.18ppm) hn82
!NOTES 3D NOESY: noesy100- 267 126 26
! M7 NN (hn8) 8.33ppm, (2), 121 could ovlp V8 nn+2
! K5 aN-1 (hn30) 4.01ppm, (2), 280 could ovlp an-3,an-4
! V8 NN+2 (hn42) 8.34ppm, (), could ovlp M7 nn
! L3b aN-3 (hn70/71) 4.01ppm, (2), 280 could ovlp an-1/-4
! E2 aN-4 (hn62) 4.01ppm, (2), 280 could ovlp an-1/-3
!NOTES 4D CN: could not find
!Met 7
!INTER
assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
! {w, 1.08, 12, 4.4, med cfilt} weak b/c could be some intramolecular contribution
!RS assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
! {w, 0.98, 8, 2.5, med cfilt}, weak b/c could be some intramolecular contribution
!amb assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm2" and resid 7 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm1" and resid 7 and name he*) 1.8 0 4.2
! {vw, 7.16, 5, 3.9, vwk cfilt} amb 980107
!amb assign (segid="sbm1" and resid 73 and name hz) (segid="sbm2" and resid 7 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 73 and name hz) (segid="sbm1" and resid 7 and name he*) 1.8 0 4.2
! {vw, 7.16, 5, 3.9, vwk cfilt} amb 980107
!R assign (segid="sbm1" and resid 74 and name he*) (segid="sbm2" and resid 7 and name he*) 1.8 0 0.9
!R assign (segid="sbm2" and resid 74 and name he*) (segid="sbm1" and resid 7 and name he*) 1.8 0 0.9
! {s, 1.56, >12, 3.0, stg cfilt}
!R assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm2" and resid 7 and name he*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm1" and resid 7 and name he*) 1.8 0 1.5
! {m, 0.77, 13, 3.0, med cfilt}
assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
! {w, 0.49, 7, 3.0, wk cfilt}
assign (segid="sbm1" and resid 78 and name ha) (segid="sbm2" and resid 7 and name he*) 1.8 0 4.2
assign (segid="sbm2" and resid 78 and name ha) (segid="sbm1" and resid 7 and name he*) 1.8 0 4.2
! {vw, 3.62, 3, 1.5, vw cfilt}
!amb assign (segid="sbm1" and resid 81 and name ha) (segid="sbm2" and resid 7 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 81 and name ha) (segid="sbm1" and resid 7 and name he*) 1.8 0 4.2
! {vw, 3.68, 2, 1.5, no cfilt}
assign (segid="sbm1" and resid 81 and name hb*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 81 and name hb*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
! {w, 4.26, 7, 2.5, wk cfilt}
!R assign (segid="sbm1" and resid 81 and name hg2*) (segid="sbm2" and resid 7 and name he*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 81 and name hg2*) (segid="sbm1" and resid 7 and name he*) 1.8 0 1.5
! {m, 1.05, 12, 3.0, med cfilt}
!amb assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm2" and resid 7 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm1" and resid 7 and name he*) 1.8 0 4.2
! {vw, 0.50, 2, 3.0, no cfilt}
!AMB
!amb assign (segid="sbm1" and resid 11 and name hd*/g2*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 11 and name hd*/g2*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
! {w, 0.07, 4, 2.5, no cfilt}
!amb assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 7 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 7 and name he*) 1.8 0 4.2
! {vw, 3.41, 1, 1.5, 4d, wk cfilt}
!NOTES 3D NOESY
! noesy100- 254 121 39
! (nh- 8.33ppm; n= 115.25) hn8 close to hn9[N38], L44d&e
! V8 NN (hn43) 114, could ovlp K5 nn-2, as well as L44,N38
! K5 bN-1 (hn83) 365, ovlps L44hb and hg
! K5 NN-2 (hn24), could ovlp nn, as well as L44,N38
! A9 NN+2 9 (hn81) 140, could ovlp hn[9]N38 nn-1[13]
! L3 aN-4 (hn70) (9/3), 279, could ovlp other peaks hn9[N38]an-4, ha12[L44a], ha10[L44]
!NOTES 4D CN
! same coordinates as N38
! ha dispersive in 3D 5 ctrs in 4D go with 3
!Val 8a
!INTER
assign (segid="sbm1" and resid 43 and name hz) (segid="sbm2" and resid 8 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 43 and name hz) (segid="sbm1" and resid 8 and name hg2*) 1.8 0 3.2
! {w, 7.41, 8, wk cfilt}
assign (segid="sbm1" and resid 43 and name he*) (segid="sbm2" and resid 8 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 43 and name he*) (segid="sbm1" and resid 8 and name hg2*) 1.8 0 3.2
! {w, 7.36, 8, wk cfilt}
assign (segid="sbm1" and resid 43 and name hz) (segid="sbm2" and resid 8 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 43 and name hz) (segid="sbm1" and resid 8 and name hn) 1.8 0 4.2
! {vw, 7.41, 9*, 2.4, amb}, could be 43he*, 17hn, 88hn ??
!AMB
!NOTES 3D NOESY: noesy100- 239 113 33
! (nh- 8.50ppm; n= 199.20) hn43
! NN-1 (hn8) 8.33, 121, could ovlp NN+2
! NN+2 (hn52) 8.29, could ovlp nn-1
! aN-3 (hn24) 3.90ppm, ovlps hn40[E67] an-1/an-3, but it's real
!NOTES 4D CN: V8 is in same cube as E67
!
!Val 8b (nh- 8.34ppm; n= 119.20) hn42, wkr than hn43
!NOTES 3D NOESY: noesy100- 253 120 32
! NN-1 (hn) 8.33ppm, (),could ovlp hn42
! NN+2 (hn65) 8.4ppm, (), could ovlp hn42
!Ala 9
!INTER
!amb assign (segid="sbm2" and resid 2 and name hg*) (segid="sbm1" and resid 9 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm1" and resid 2 and name hg*) (segid="sbm2" and resid 9 and name hb*) 1.8 0 3.2
! {w? , , , , } w-m cfilt at 2.47, check 4D for 2hg*
!AMB
!amb/art assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
! {vw, 7.57, ~6*, 0}
!amb/art assign (segid="sbm1" and resid 38 and name hd2*) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 38 and name hd2*) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
! {vw, 7.08, 1*, 1.0, @.015}
!amb/art assign (segid="sbm1" and resid 43 and name hz) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 43 and name hz) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
! {vw, 7.41, 13*, 0}
!amb assign (segid="sbm1" and resid 52 and name hb) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 52 and name hb) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
! {vw, 2.11, 1, 0, cn}
!amb assign (segid="sbm1" and resid 84 and name hn) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 84 and name hn) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
! {vw, 7.49, 8*, 0, amb}
!NOTES 3D NOESY:
! noesy100- 307 143 27
! (nh- 7.71ppm; n= 122.98) hn81
! V8a or b NN-1 (hn43) 114, could ovlp nn+2
! L10 or b NN (hn52) 8.31ppm,, 122, could ovlp nn-2
! M7 NN-2 (hn8) 8.33ppm, could ovlp nn
! I11 NN+2 (hn65) 8.4ppm, could ovlp nn-1
!Leu 10a
!INTER
assign (segid="sbm1" and resid 3 and name ha) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
! {d>, w, >12ov, 4.03, 2.9, wk cfilt}
!R assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
! {w, 0.71, 7, 4.4, wk cfilt at 0.77}
assign (segid="sbm1" and resid 6 and name hb*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 6 and name hb*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 1.5
! {d<, m?, 1.67, 11, 4.4, med cfilt} some might be due to intramolecular A9hb* but w-vw
assign (segid="sbm1" and resid 10 and name hg) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name hg) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
! {d<, w, >12ov, 1.92, 2.9, wk cfilt at 1.99} cfilt looks too strong for intra only
!amb/R assign (segid="sbm1" and resid 74 and name he*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 74 and name he*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
! {d<, w, 1.63, >12, 4.4, wk cfilt}
!amb/R assign (segid="sbm1" and resid 74 and name he*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 74 and name he*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
! {d>, w, 1.56, >12, 4.4, wk cfilt}, weak b/c mostly intramolecular contribution
!AMB
!amb/DL assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!amb/DL assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
! {w, 0.77, >12 ridge, 5.8, med cfilt} could be inter to V77hg1*, L3hd2* looks too far
!amb assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
! {vw, 5.18, 2*, 0}, H15,C68
!NOTES 3D NOESY: noesy100- 257 122 32
! Leu 10a (nh- 8.29ppm; n= 119.76) hn52; strgr of the pair in the HSQC
! Leu 10b (nh- 8.26ppm; n= 119.60) hn48
!Ile 11a
!INTER
!amb assign (segid="sbm1" and resid 81 and name hg2*) (segid="sbm2" and resid 11 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 81 and name hg2*) (segid="sbm1" and resid 11 and name hd*) 1.8 0 3.2
! {w, 1.00, 7, 3.0}, not sure if resonance at 0.12/12.7 is 11hd* or hg2*,
! think hd* based on 13C CS of I36 and I47, and hard to find 0.12/12.7 in cfilt
!AMB
!amb assign (segid="sbm1" and resid ? and name h?*) (segid="sbm1" and resid 11 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name h?*) (segid="sbm2" and resid 11 and name hn) 1.8 0 4.2
! {vw, 0.61, 6*, 1.5}, could be 35hd1*, 27hd**, or 82hg2* - think 82hg2* best choice
!NOTES 3D NOESY: noesy100- 246 117 29
! Ile 11a (nh- 8.44ppm; n= 121.21) hn65 close to hn67 (V13), but wkr than hn67
! Ile 11b (nh- 8.39ppm; n= 121.21) hn65a, wkr than hn65
! NN (hn) 8.1ppm, (), could be ovlpd
! NN-1 (hn) 8.2ppm, (), could be ovlpd
!NOTES 4D CN: too weak
!Asp 12
!INTER
!AMB
!amb assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
! {vw, 0.39-42, 6*, 2.9, amb}
!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
! {vw, 2.13, 10*, 0, amb}
!amb assign (segid="sbm1" and resid 48 and name hg*?) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 48 and name hg*?) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
! {vw, 1.35, 3*, 1, amb}
!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
! {vw, 1.51, 4*, , amb}
!amb assign (segid="sbm1" and resid 89 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 89 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
! {vw, 4.17, 6*, 0, amb}
!amb assign (segid="sbm1" and resid Z and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid Z and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 3.2
! {w, 3.98, 5, 0}, Z= L3, R20(R20b sees 8.20), E72, M79, or F88 (F88 close in 1h and 13C)
!NOTES 3D NOESY: noesy100- 269 127 30
! Illhb could also be K26hb*
! (nh- 8.15ppm; n= 120.73) hn64; in NOESY seems to have vw mult peak
!Val 13
!INTER
assign (segid="sbm1" and resid 2 and name hb*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 2 and name hb*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 1.5
! {m, 2.08, 11, 1.5, wk cfilt 2.10}
assign (segid="sbm1" and resid 2 and name hb*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 3.2
assign (segid="sbm2" and resid 2 and name hb*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 3.2
! {w, 2.08, 6, 1.5, wk cfilt 2.10}
assign (segid="sbm1" and resid 2 and name hg*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 2.4
assign (segid="sbm2" and resid 2 and name hg*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 2.4
! {mw?, 2.46, 8, 2.5, mw cfilt 2.42}
assign (segid="sbm1" and resid 2 and name hg*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 4.2
assign (segid="sbm2" and resid 2 and name hg*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 4.2
! {vw, 2.46, 3, 2.5, no cfilt ? 2.42}
assign (segid="sbm1" and resid 3 and name ha) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 3.2
! {w, 4.04, 9, 1.5, wk cfilt 4.04}
assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 3.2
! {w, 1.89, 7, 1.5, wk cfilt}
assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 3.2
! {w, 1.89, 5, 1.5, wk cfilt}
!amb assign (segid="sbm1" and resid 3 and name hg) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hg) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 4.2
! {vw, 1.56, 3, 1.5, wk cfilt 1.49}
!amb assign (segid="sbm1" and resid 3 and name hg) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hg) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 4.2
! {vw, 1.56, 3, 1.5, wk cfilt 1.49}
!R assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 1.5
! {m, 1.02, 10, 3.0, stg cfilt}
assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 1.1
assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 1.1
! {s, 1.02, 13, 4.4, stg cfilt}
!S assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 3.2
!S assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 3.2
! {w?, 0.77, 8, 4.4, med cfilt}
!amb/DL assign (segid="sbm1" and resid 5 and name hd*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 4.2
!amb/DL assign (segid="sbm2" and resid 5 and name hd*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 4.2
! {vw, 1.56, 4, 1.5, wk cfilt 1.65}
assign (segid="sbm1" and resid 6 and name hb*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 6 and name hb*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 3.2
! {w, 1.56, 10, 3.0, wk cfilt 1.65}, could be mostly intramolecular to A9hb*
!amb assign (segid="sbm1" and resid 87 and name hz) (segid="sbm2" and resid 13 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 87 and name hz) (segid="sbm1" and resid 13 and name hn) 1.8 0 4.2
! {vw, 7.00?, 2, 0, amb}
!AMB
!art? assign (segid="sbm1" and resid Y and name h?) (segid="sbm1" and resid 13 and name hn) 1.8 0 ?
!art? assign (segid="sbm2" and resid Y and name h?) (segid="sbm2" and resid 13 and name hn) 1.8 0 ?
! {w, 2.34, 4, ?}, Y= K28hd*, E49hb1, E72hb1
!NOTES 3D NOESY
! (nh- 8.41ppm) hn67
! noesy100- 248 118 29
! F14 NN (hn50) 8.4ppm, could ovlp w/hn[67]- assumed f14hn-acd
! I11 NN-2 (hn65) 8.4ppm, could ovlp w/hn[67]
!NOTES HNH (clvl=0.1): 119.68 (7) F14 and 120.73 D12
!Phe 14a
!Phe 14b - INTER
assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
! {vw, 0.99, >10*, 2.9, amb}
!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 14 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 14 and name hd*) 1.8 0 4.2
! {vw, 1.03, 3, 5.3, 4D}
!amb assign (segid="sbm1" and resid 87 and name hb*) (segid="sbm2" and resid 14 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 87 and name hb*) (segid="sbm1" and resid 14 and name hb*) 1.8 0 3.2
! {w, 2.43, 4, 2.0, amb} not yet checked cfilt
!amb assign (segid="sbm1" and resid 87 and name hd*) (segid="sbm2" and resid 14 and name hb*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 87 and name hd*) (segid="sbm1" and resid 14 and name hb*) 1.8 0 4.2
! {vw, 6.07, 2, 3.4, not ck cfilt}
!R assign (segid="sbm1" and resid 87 and name he*) (segid="sbm2" and resid 14 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 87 and name he*) (segid="sbm1" and resid 14 and name hd*) 1.8 0 3.2
! {w, 6.50, 4, 4.8, 2D, not ck cfilt}
assign (segid="sbm1" and resid 87 and name hz) (segid="sbm2" and resid 14 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 87 and name hz) (segid="sbm1" and resid 14 and name hd*) 1.8 0 3.2
! {w, 7.00, 3, 2D, have not ck'd cfilt}
!AMB
!amb assign (segid="sbm1" and resid 73/4 and name hb1/a) (segid="sbm1" and resid 14 and name ha) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 73/4 and name hb1/a) (segid="sbm2" and resid 14 and name ha) 1.8 0 3.2
! {w, 3.33, ~8, 0}
!NOTES 3D NOESY: noesy100- ~244 117 31
! V13 NN-1 ovlps diag
! D12 NN-2 (hn64) 8.17ppm very weak but seems to be there
!NOTES 4D CN
! an-4 or G66 4.15 in 3D and 4.17 in 4D, 13C goes w/G66 not an-4 sofrom another cube ?
! Phe 14a (nh- 8.47ppm; n= 119.76) hn50 strgr of the pair
! Phe 14b (nh- 8.43ppm; n= 119.84) hn51
!His 15
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 219 106 35
! bN-1 (hn50) 3.14ppm, (4/2), ovlps beta2
! NN-2 (hn67) 8.4ppm, could ovlp NN-1
! (nh- 8.74ppm; n= 117.42) hn109 - VERY WEAK SIGNAL FOR 3D AND 4D
!Gln 16
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 255 120 27
! F14 NN-2 (hn50) 8.4ppm, (),could ovlp diag
! (nh- 8.32ppm; n= 122.25) hn75; close in 15n/1H to hn74(E72)
!Tyr 17
!INTER
!amb assign (segid="sbm1" and resid 2 and name hb*) (segid="sbm2" and resid 17 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 2 and name hb*) (segid="sbm1" and resid 17 and name hb*) 1.8 0 3.2
! {w, 2.06, 3, 2.0, amb} NO cfilt found near 2.65/40.6
!amb assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
! {b'', vw, 1.78, 3*, 1.0, amb} could be to 20hg1
!amb assign (segid="sbm1" and resid 4 and name hb*) (segid="sbm2" and resid 17 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 4 and name hb*) (segid="sbm1" and resid 17 and name he*) 1.8 0 3.2
! {w?, 2.29, 11/~4, 3.4} 4D sees 2.20/29.4 could be to 34hg2 ??
!AMB
!amb assign (segid="sbm1" and resid ? and name hb2) (segid="sbm1" and resid 17 and name ha) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name hb2) (segid="sbm2" and resid 17 and name ha) 1.8 0 3.2
! {w, 1.82, 4, 0}, 12hg, 20hb*, 89hb2
!NOTES 3D NOESY (nh- 7.37ppm; n= 115.73) hn14
! noesy100- 336 156 38
! aN-2 (hn109) 5.15ppm, other signals are present in 4D CN at 5.1 that aren't H15
!NOTES 4D CN
! aN-1 (hn75) 3.82ppm is only 1 contour
! not all Y17 peaks optimize at one 15N value
! Q16hg2 could alos be M79hb1
!Ser 18
!INTER
!AMB
!? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 18 and name hn) 1.8 0 ?
!? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 18 and name hn) 1.8 0 ?
! {vw, 2.38, 6*, ?}, Q16hb1 2.41, E31hg* 2.35 (E31hg* not see pk @ 9.64), or Y17hb2?
!NOTES 3D NOESY: noesy100- 140 72 29
! (nh- 9.64ppm; n= 121.37) hn112 vwk peak, may be multiple
! seems to have mult peaks in NOESY 9.66, 9.63, 9.60
! aN-4 (hn50) 3.49ppm, could ovlp beta
!NOTES 4D CN - too weak
!Gly 19
!INTER
!AMB
!amb/art assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 19 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 19 and name hn) 1.8 0 4.2
! {vw, 2.38, 3*, 1.0, amb}, could be 16hb1 2.41 ?, 31hg* at 2.35
!NOTES 3D NOESY: noesy100- 280 132 51
! S18 aN-1 (hn112) 3.9ppm, could ovlp alpha1
! (nh- 8.02ppm; n= 107.28) hn1, may be multiple
!Arg 20
!INTER
!AMB
!amb/DL assign (segid="sbm1" and resid 34 and name hb*) (segid="sbm1" and resid 20 and name hn) 1.8 0 3.2
!amb/DL assign (segid="sbm2" and resid 34 and name hb*) (segid="sbm2" and resid 20 and name hn) 1.8 0 3.2
! {w, 2.22, 6, 1.0, cn}, 4D 2.22/28.8 and E34hb2 at 2.19/29.0, 3D sees 2.19; E4hb* & E49hb1 poss
!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 20 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 20 and name hn) 1.8 0 3.2
! {vw, 2.09/31.0, 3, 0, cn, amb}, 31 hb2 not see 20hn and off in CS
!NOTES 3D NOESY: noesy100- 353 163 33
! (nh- 7.17ppm; n= 118.63) hn38
!Glu 21
!INTER
!AMB
!NOTES 3D NOESY: noesy100- ~302 142/143 38
! G22 NN (hn3) 8.3ppm, could ovlp N37 nn
! (nh- 7.77ppm; n= 115.81) (hn15) - close N37 (hn13) in 1H and 15N
!Gly 22
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 252 120 48
!NOTES 4D CN
! (nh- 8.35ppm; n= 109.13) hn3
! E21hb1 could also be K55hb1,E91hb1,K5hb*,M57hb2
! E21hb2 could also be K55hb2,E91hb2,V52hb,V53hb,V80hb
! E21hg* could also be E46hg*,E49hg2
!Asp 23
!INTER
!AMB
!amb/art assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 23 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 23 and name hn) 1.8 0 4.2
! {vw, 4.69, 4*, 0, amb}
!NOTES 3D NOESY
! (nh- 8.61ppm; n= 125.47) hn86
! noesy100- 229 110 23
! NN (hn) 8.57ppm, could ovlp hn86
!NOTES 4D CN: Close to O1 in D1, so signal not so good
!Lys 24
!INTER
!AMB
!art? assign (segid="sbm1" and resid ? and name ?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
! {vw, 0.72-5, 1, 1.5, amb}, 40hd2* 0.72, 3hd2* 0.75, 44hd** 0.75, 77hg1*, 0.77
!art? assign (segid="sbm1" and resid ? and name ?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
! {vw, 7.08, 2*, 0} , could be 14hd* at 7.11
!art? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
! {vw, 2.22, ~5*, 0, amb}
!art? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
! {vw, 2.43, 1*, 0, amb}
!NOTES 3D NOESY: noesy100- 232 111 22
! NN-1 (hn86) 8.6ppm,could ovlp hn106
! beta-N-1 (hn86) ovlps hn86 (D23) from 15N plane one up
!NOTES 4D CN: ha only sidechain atom of K24 present
!His 25
!INTER
!AMB
!art? assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
! {vw, 3.52, 3*, 0, amb}
!amb assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
! {vw, 5.34, 7*, 0} , D69ha sees wk pk @ 9.10, K26ha sees vw pk @ 9.19 - ??
!NOTES 3D NOESY: noesy100- 184 90 35
! (nh- 9.14ppm; n= 117.50) hn25 close to hn21 (E51) in 1H and 15N
! K26 (NN) 7.71ppm, could ovlp E21(n-2) from next 15N plane, so use 6 ctrs vs. 9
! 8.57/7.11 are dispersive so intensity may be reduced
! 6.78/7.11 correspond to Q16 he22 and he21, both are present in 200 ms NOESY
!NOTES 4D CN: ha 7 ctrs in 4D 1 in 3D go with 4 ctrs
!Lys 26
!INTER
!AMB
!NOTES 3D: noesy100- 309 144 35
! H25 (NN-1) 9.17ppm, (9), 90, could also be F70; F70 has 7.11/7.30
!NOTES 4D CN
! hb could also ovlp I11hb,Ihb
! hd 5 at H=596, 3 at H=595, split difference and use 4 contours
! hg1 could ovlp K5,K28,K55
! hg2 could ovlp K33,K48
! hd* could ovlp K48hd*
!NOTES 13C NOESY: 23hb1-26ha could also be 69hb2 (commented out above), but probably to 23hb1
! 33ha-26hb* could also be from s18b* or v8(ab)ha;
! viol!- now think above is 33ha-36hb, 36hb & K26hb* overlap
! 23hb1-26hg2 could also be intra to 26he2, which may be at 2.72(42.07)
!Leu 27
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 223 107 31
! ha missing in 3D; very weak in 200ms
!NOTES 4D NOESY: too weak, in solvent ridge
!Lys 28
!INTER
!AMB
!amb/art assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
! {vw, 3.82, 1*, 0}, 13ha 3.82, 16ha 3.82, 60ha 3.85, 29ha 3.77
!NOTES 3D NOESY: noesy100- 179 88 24
! NN (hn89) 9.15ppm, vw(7), 91, nearly ovlps hn85
!NOTES 4D CN: L27 an >10 in 4D vw in 3D go with 5 ctrs
!Lys 29
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 188 92 21
! NN-1 (hn) ppm, (), ovlps hn89
!NOTES 4D CN: ha NOEs fairly strong, the rest are weak
!NOTES 13C: K29ha close to S41(e)hb at 3.79(61.90) so could have some ambiguity
!Ser 30
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 166 83 40
!NOTES 4D CN: none of the NOEs to K29 are in the 4D
!Glu 31
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 368 170 25
!Leu 32
!INTER
!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
! {d', w, 1.00, ?, 5.8}, wk/amb cfilt at 1.00, 3hd1* could be in ridge of 4Dcc
!AMB
!art? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
! {d'', vw, 7.31, 1, 3.9} 76h?
!NOTES 3D NOESY: noesy100- 249 118 27
!Lys 33
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 278 131 31
! NN-2 (hn84) 7.0ppm, (), could ovlp NN
!Glu 34
!INTER
!AMB
!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 34 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 34 and name hn) 1.8 0 3.2
! {w, 2.07, 5, 0, cn}, seen in 4Dcn, but not clear in 3D
!NOTES 3D NOESY: noesy100- 375 173 34
!Leu 35
!INTER
!S assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 2.4
!S assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 2.4
! {d<, mw, 1.02, 7, 5.8, m/w? cfilt}
!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 1.5
! {d<, mw, 0.76, 13ov, 5.8, stg cfilt} ovlps 35hg
!AMB
!NOTES 3D NOESY: noesy100- 268 127 28
!NOTES 4D CN
! L32ha could also be L44, M57, E91 ha's
! L35ha could also overlap Q50ha, Q71ha
! L35bn-1 could overlap E49hb1, E72hb1
!Ile 36
!art? assign (segid="sbm1" and resid 2 and name ha) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 2 and name ha) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 4.2
! {vw, 4.05, 2, 1.5}
!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 3.2
! {w, 0.71, 6, 4.4, stg cfilt} vios w/ sani
!art/SD? assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 4.2
!art/SD? assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 4.2
! {vw, 0.64, 3, 4.4, wk cfilt}
!amb assign (segid="sbm1" and resid 47 and name hd*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 47 and name hd*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 3.2
! {w, 0.92, 4, 3.0, cfilt?} this peak tp 47hg2* close in CS to 36hg2*
!AMB
!NOTES 3D NOESY: noesy100- 235 112 29
!NOTES 4D CN: V56hg2 signal doesn't max at H=522
!Asn 37
!INTER
!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 37 and name ha) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 37 and name ha) 1.8 0 4.2
! {vw, 0.78, 11, 2.9, med cfilt} vwk b/c no cfilt in L3hd2* strip, but med 37ha in 3hd2* plane
!AMB
!amb assign (segid="sbm1" and resid ? and name hg*) (segid="sbm1" and resid 37 and name ha) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name hg*) (segid="sbm2" and resid 37 and name ha) 1.8 0 4.2
! {w, 2.15, 3, 1.0}
!amb assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
! {vw, 1.78, 3, 1.0, cn} 4D gives 1.78/40.96: L3hb2 at 1.78/41.5; L44hb* at 1.78/40.5
!NOTES 3D NOESY: noesy100- 300 141 38
!Asn 38
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 255 121 39
!NOTES 4D CN: N37ha could also be E21ha
!no good evidence for 35ha-38hb1/2 NOE, but assigned 38hb2-35ha
!dont see 41hb*-38ha or vice versa, could be b/c 38ha at carrier frequencey
!Glu 39
!INTER
!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
! {w, 0.78, 5, 2.9, amb} V77hg1*, I36hg2*,47hg2, 44hd also at ~0.77
! amb 980107-acd
!AMB
!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
! {vw, 4.09, 9*, 0}
!amb assign (segid="sbm1" and resid ? and name hg?) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name hg?) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
! {w, 2.35, 4, ?, ncn} E31,E51,E58hg1/2,E62,E45hg2,E67hg1,E72hg1
!amb assign (segid="sbm1" and resid ? and name hb?) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name hb?) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
! {w, 2.09, 5, ?, ncn} 51hb*, Q16hb2,Q71hb*,Q50hb1,E2hb*,E51hb*,M7hb2
!3D NOESY: noesy100- 184 90 39
!4D CN: hb1? Wk signal at 2.41, 30.32 which could ovlp hg2 in 3D
!13C: 39hb*-36ha assigned, dont see 36ha-39hb*
!Leu 40
!INTER
!amb assign (segid="sbm1" and resid 4 and name ha) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 4 and name ha) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
! {d>, w, 3.26, 3, no cfilt}
assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 4.2
! {d<, vw, 1.21, 3, wk cfilt 1.27}
!art? assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
! {d>, w, 1.21, 4, amb no cfilt}
!AMB
!art? assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
! {vw, 2.65, 4*, 1.0, amb}, could also be 23hb2 2.62, 17hb* 2.65, 54hb* 2.65, 14hb2 2.68 ??
!NOTES 3D NOESY: noesy100- 298 139 33
!Dont see 40hb*-37ha or 37ha-40hb*
!Ser 41d
!INTER
!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 41 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 41 and name hn) 1.8 0 3.2
! {w, 0.75, 3, 2.9, amb} amb 980107 b/c 40hd2* 0.75 is closer for test14b structures by 2A
!AMB
!amb assign (segid="sbm1" and resid ? and name hn) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name hn) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
! {vw, 8.33, 5*, 0}, 7hn, 38hn, F43hn, or L44hn ??
!?!assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!?!assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
! {vw, 1.73-5, 8*, 0}, too many choices - all 41 multiples see it
!NOTES 3D NOESY: noesy100- 394 181 44
! (nh- 6.70ppm; n= 111.79) hn97 mult peak with 98/99
!Ser 41e (nh- 6.71ppm; n= 112.27) hn98
!NOTES 3D NOESY: noesy100- 393 ~181 43
! 7.41 is dispersive
!NOTES 4D CN: overlaps Ser 41d
!Ser 41f (nh- 6.78ppm; n= 112.75) hn99
!NOTES 3D NOESY: noesy100- 387 ~178 43
! 7.41 is dipsersive
!NOTES 4D CN: Ser41f missing or too weak
!His 42d
!INTER
!AMB
!M assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
! {vw, 0.74, 4*, ?} , too many choices
!NOTES 3D NOESY: noesy100- 135 70 27
!His 42e (nh- 9.57ppm; n= 122.25) hn105
!NOTES 3D NOESY: noesy100- 148 75 28
!His 42f (nh- 9.46ppm; n= 121.37) hn100
!NOTES 3D NOESY: noesy100- 157 79 29
!Phe 43d
!INTER
!amb assign (segid="sbm1" and resid 4 and name ha) (segid="sbm2" and resid 43 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 4 and name ha) (segid="sbm1" and resid 43 and name hd*) 1.8 0 3.2
! {w, 3.19, 3, 2.4}
!RS/SD? assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 4.2
!RS/SD? assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 4.2
! {vw, 0.92, 1, 5.4} 43hz and 43he* assigned to 8hg1*
assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 4.2
! {vw, 0.92??, 2, 5.4}
!art? assign (segid="sbm1" and resid 14 and name he*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 14 and name he*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 3.2
! {w, 6.24, 4, 4.8}
!AMB
!NOTES 3D NOESY: noesy100- 242 116 25
! ha dispersive
!Phe 43e (nh- 8.33ppm; n= 123.78) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26
!Phe 43f (nh- 8.06ppm; n= 123.22) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26
!Leu 44d
!INTER
!AMB
!43hn - 44hn assign weak b/c may overlap w/hn[115]
!NOTES 3D NOESY: noesy100- ~254 ~120 39
! alpha- 4.04 ppm (8) ~279 ovlps N38 an-4[9/31] & M7 an-4[8/70]
! beta- 1.75 ppm (10) 363 ovlps M7 bn-1[8/83]
! NN-1 (hn102) 8.50ppm, (9/2), 115 ovlps nn[43]
!Leu 44e (nh- 8.28ppm; n= 115.41) hn12
!NOTES 3D NOESY: noesy100- ~257 ~122 39
! NN-1 (hn103) 8.33ppm, (), could ovlp hn12
!Leu 44f (nh- 8.15ppm; n= 115.33) hn11
!NOTES 3D NOESY: noesy100- 268 ~128 39
! NN-1 (hn123)8.06ppm, (5), 131 nearly ovlps hn11
!NOTES 4D CN: too weak and overlapped
!Glu 45
!INTER
!AMB
!amb/art? assign (segid="sbm1" and resid 84 and name ha) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 84 and name ha) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
! {vw, 4.68, 5, 0, cn}, chem shift 84ha not in 3D; could be 42ha as assigned
!NOTES 3D NOESY: noesy100- 338 157 33
!Glu 45e (nh- 7.35ppm; n= 118.63) hn36
!NOTES 3D NOESY: noesy100- 338 157 33
! NOE to 8.15 verifies that d/f overlap
!Glu 45f (nh- 7.32ppm; n= 118.63) hn37
!NOTES 3D NOESY: noesy100- 340 159 33
! NN-2 (hn103) 8.3ppm, (), could ovlp nn-1!
!Glu 46d
!Glu 46e
!Glu 46f
!INTER
!AMB
!amb assign (segid="sbm1" and resid C and name hb?) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid C and name hb?) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.7
! {m, 1.97, 9, 0, cn} , E91hb1, 5hb*, 55hb*, 31hb2
!amb/art? assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
! {vw, 1.10, 6*, 1.0}, could be 80hg1* at 1.10; 47hg12 at 1.07
!amb assign (segid="sbm1" and resid and name h?) (segid="sbm1" and resid 46 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid and name h?) (segid="sbm2" and resid 46 and name hn) 1.8 0 ?
! {w, 1.78, 5, , }, 44hg, 47hb, or 47hg11
!NOTES 3D NOESY: noesy100- 313 ~146 32
! NN (hn116) 7.82ppm, (8/2), ~140 nearly ovlps hn45
! beta-N-1 (hn36) 2.22ppm, (10/2), could ovlp beta
!Ile 47
!INTER
!AMB
!art? assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
! {vw, 3.83, 2, 1.5}
!NOTES 3D NOESY: noesy100-302 141 28 (values from HOHAHA-HSQC)
! hn too weak to observe in 3D or 4D
!Ile 47e? (nh- 7.81ppm) N= 122.25 hn116 very weak peak
!NOTES 4D CN: too weak
!Lys 48
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 217 105 20
! an-1 and he could overlap
!NOTES 4D CN: too weak
!Glu 49
!INTER
!AMB
!art? assign (segid="sbm1" and resid ? and name hn) (segid="sbm1" and resid 49 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name hn) (segid="sbm2" and resid 49 and name hn) 1.8 0 4.2
! {vw, 7.27, 7*, 0, amb}
!amb/art? assign (segid="sbm1" and resid 46 and name ha) (segid="sbm1" and resid 49 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 46 and name ha) (segid="sbm2" and resid 49 and name hn) 1.8 0 4.2
! {vw, 4.61, 2, 0, cn}
!assign (segid="sbm1" and resid X and name ha) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid X and name ha) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
! {w, 4.23, 3, 0, cn}, X= A6,A9,E21,N37 ha's; based on 3D NOESY probly goes with K55
!art? assign (segid="sbm1" and resid B and name hb2) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
!art? assign (segid="sbm2" and resid B and name hb2) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
! {w, 1.65, 4, 0} , B= K28hb2, K33hb2 ?? or could be to L55hn??
!NOTES 3D NOESY: noesy100- 304 ~141 31
! NN (hn88) 8.5ppm, , ~113 ovlps nn-1
! NN-2 (hn116) 7.8ppm, (), could ovlp hn59
!NOTES 4D CN: plane overlaps K55, so any NOEs from the CN could be to K55hn
!Gln 50
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 237 113 22
!NOTES 4D CN: close to D23 in H and N, baseline troulbes at N=11, h=515-525
!Glu 51
!INTER
!AMB
!art? assign (segid="sbm1" and resid X and name hb?) (segid="sbm1" and resid 51 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid X and name hb?) (segid="sbm2" and resid 51 and name hn) 1.8 0 4.2
! {vw, 2.79, 2, 0, ncn}, X= N37hb1, N38hb2, F76hb2 - dont like any
!NOTES 3D NOESY: noesy100- 184 90 36
! NN-2 (hn59) 7.71ppm, (6), 144 ovlps hn[25]H25 nn[27]
! beta-N-1 (hn88) 1.9ppm, (), could ovlp beta, beta and beta-1 carbons also overlap
!Val 52
!INTER
!amb assign (segid="sbm1" and resid 71 and name hb*) (segid="sbm2" and resid 52 and name hg1*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 71 and name hb*) (segid="sbm1" and resid 52 and name hg1*) 1.8 0 3.2
! {g', w, 2.13, 4, 3.9}, wk cfilt but 52hb at 2.13 also
!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm2" and resid 52 and name hg1*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm1" and resid 52 and name hg1*) 1.8 0 4.2
! {g', vw, 1.26, 3, vw cfilt 1.27}
!AMB
!NOTES 3D NOESY: noesy100- 365 168 34
!Val 53
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 387 178 32
! beta-N-1 (hn2.0) 2.0ppm, (10/2),could ovlp beta, ovlps in Carbon as well
!Asp 54
!INTER
!AMB
!art? assign (segid="sbm1" and resid 76 and name he*) (segid="sbm1" and resid 54 and name hn) 1.8 0 6.6
!art? assign (segid="sbm2" and resid 76 and name he*) (segid="sbm2" and resid 54 and name hn) 1.8 0 6.6
! {vw, 7.30, 7*, 2.4}, shoulder of bigger peak
!NOTES 3D NOESY: noesy100- 227 108 31
! V52 alpha-N-2 (hn34) 3.66ppm, (9/2), 293 could ovlp an-4
! Q50 alpha-N-4 (hn88) 3.66ppm, (9/2), 293 could ovlp an-2
!NOTES 4D CN: close to O1 in D1
!Lys 55
!INTER
!AMB
!amb assign (segid="sbm1" and resid X and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid X and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
! {w, 4.23, 3, 0, cn} , X= A6,A9,E21,N37 ha's
!amb assign (segid="sbm1" and resid B and name hb2) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid B and name hb2) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
! {w, 1.65, 4, 0} , B= K28hb2, K33hb2 ??
!NOTES 3D NOESY: noesy100- 302 141 31
!NOTES 4D CN: plane overlaps E49, so NOEs from 4D CN could be to E49 instead
!Val 56
!INTER
!AMB
!amb/DL assign (segid="sbm1" and resid 48 and name hd*) (segid="sbm1" and resid 56 and name hg?*) 1.8 0 3.2
!amb/DL assign (segid="sbm2" and resid 48 and name hd*) (segid="sbm2" and resid 56 and name hg?*) 1.8 0 3.2
! {w, 1.42, 6, 2.5} inter?
!amb assign (segid="sbm1" and resid ? and name hb1) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name hb1) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 3.2
! {w, 3.19, 3, 1.5}
!art? assign (segid="sbm1" and resid X and name ha) (segid="sbm1" and resid 56 and name hn) 1.8 0 3.2
!art? assign (segid="sbm2" and resid X and name ha) (segid="sbm2" and resid 56 and name hn) 1.8 0 3.2
! {w, 4.67, 3, 0, ncn}, X= N38, H90 ha's; 2 ctrs in 4D 6 in 3D go with 3; but dont like either
!NOTES 3D NOESY: noesy100- 278 131 27
! E58 NN+2 (hn39) 8.27ppm, (), could ovlp nn
! V52 alpha-N-4 (hn34) 3.66ppm, (10/2), ~293, could ovlp ha
!Met 57
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 256 ~121 37
! E58 NN (hn39) 8.27ppm, (>10/2), ~123 ovlps hn19
! V56 beta-N-1 (hn80) 2.33ppm, (10/2), ovlps hb2 in H and C
!Glu 58
!INTER
!AMB
!amb assign (segid="sbm1" and resid ? and name hb2) (segid="sbm1" and resid 58 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name hb2) (segid="sbm2" and resid 58 and name hn) 1.8 0 3.2
! {w, 1.67, 5, 1, ncn}
!art? assign (segid="sbm1" and resid ? and name hn) (segid="sbm1" and resid 58 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name hn) (segid="sbm2" and resid 58 and name hn) 1.8 0 4.2
! {vw, 7.44, 3*, 0, amb}, 88hn not see 8.27
!amb assign (segid="sbm1" and resid Z and name hb*) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid Z and name hb*) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.7
! {m, 2.22, 9, 1, ncn} , Z= V8, K29,E45 hb's - dont like any
!NOTES 3D NOESY: noesy100- 260 123 33
!NOTES 4D CN
! M57 NN-1 (hn19) 8.30ppm, (), could ovlp hn39
! T59 NN (hn18) 8.04ppm, (12), 132 could ovlp nn-2[80]
!Thr 59
!INTER
!AMB
!art? assign (segid="sbm1" and resid A and name h?) (segid="sbm1" and resid 59 and name hn) 1.8 0 ?
!art? assign (segid="sbm2" and resid A and name h?) (segid="sbm2" and resid 59 and name hn) 1.8 0 ?
! {m, 1.65, 7, ?, ncn} , A= A6hb*,A9hb*, 6 ctrs in 4D 8 in 3D go with 7 - dont like any
!NOTES 3D NOESY: noesy100- 281 132 37
! NN-1 (hn39) 8.2ppm, (14), 123 could ovlp nn-2[19]
! NN-2 (hn19) 8.3ppm, (14/2), could ovlp nn-1[39]
!Leu 60
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 298 140 29
! D61 NN (hn20) 7.7ppm, (11), ovlps L60 hn[68]
!Asp 61
!INTER
!AMB
!art? assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
! {vw, 4.66/?, 4*, 0, amb}, could be SD or possibly noise fm carrier (4.68)
!art? assign (segid="sbm1" and resid Y and name h?) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.5?
!art? assign (segid="sbm2" and resid Y and name h?) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.5?
! {m, 2.09/31.5, 6, 0, ncn} , Y= M0hb missing,E21hg,E46hg,E49hg; may not be in this plane - dont like any
!NOTES 3D NOESY: noesy100- 304 142 36
! NN-1 (hn68) 7.81ppm, (25/3), could ovlp D61 hn20
! NN (hn53) 7.78ppm, (25/3), could ovlp D61 hn20
!Glu 62
!INTER
!AMB
!art? assign (segid="sbm1" and resid 38 and name ha) (segid="sbm1" and resid 62 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 38 and name ha) (segid="sbm2" and resid 62 and name hn) 1.8 0 4.2
! {vw, 4.66, 2, 0, cn}, 90ha also at 4.66, neither make sense-artifact at 1H carrier (4.66) ?
!art? assign (segid="sbm1" and resid 90 and name hb*) (segid="sbm1" and resid 62 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 90 and name hb*) (segid="sbm2" and resid 62 and name hn) 1.8 0 4.2
! {vw, 3.17, 4*, 1.0, amb}
!amb assign (segid="sbm1" and resid Y and name hb?) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.5?
!amb assign (segid="sbm2" and resid Y and name hb?) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.5?
! {m, 2.66, 8, ?, ncn}, Y= F14,Y17,D54,F70 hb's; C=39.82 - dont like any
!NOTES 3D NOESY: noesy100- 301 141 32
! NN-1 (hn20) 7.74ppm, (), ovlps E62 hn53
! NN-2 (hn68) 7.81ppm, (), ovlps E62 hn53
!Asp 63
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 350 162 34
! E62 NN-1 (hn53) 7.79ppm, (14/2), 141 could ovlp nn-2[20]
! D61 NN-2 (hn20) 7.74ppm, (14/2), 141 could ovlp nn-1[53]
!Gly 64
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 290 136 49
! G66 NN+2 (hn4) 8.09ppm, (), could ovlp nn
!Asp 65
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 274 129 38
! NN (hn4) 8.09ppm, (24/2), could ovlp hn16
!Gly 66
!INTER
!AMB
!amb assign (segid="sbm1" and resid ? and name hb) (segid="sbm1" and resid 66 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name hb) (segid="sbm2" and resid 66 and name hn) 1.8 0 4.2
! {vw, 2.13-16, 3ov, 1.0} 62hb* 2.11, 58hb* 2.13, 49hg1/b1 2.13, or 32hb1 2.16
!NOTES 3D NOESY: noesy100- 274 129 47
! D65 NN-1 (hn16) 8.09ppm, (), ovlps hn4
!Glu 67
!INTER
!AMB
!SD? assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 67 and name hn) 1.8 0 ?
!SD? assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 67 and name hn) 1.8 0 ?
! {vw, 5.37-40, ~8*, 0, amb} 26ha or 69ha - both seem too far away
!NOTES 3D NOESY: noesy100- 241 115 33
! D65 NN-2 (hn16) 8.09ppm, (), could ovlp nn-1
!Cys 68
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 164 82 31
! X/Y= R20hg1,hg2 not in 4D NOESY, also observed for G66
!NOTES 4D CN
! K26ha 4 ctrs in 4D 9* in 3D go with 2
! K28ha 6ctrs in 4D 3 in 3D go with 4
!Asp 69
!INTER
!AMB
!amb assign (segid="sbm1" and resid 88/14 and name he*/z?) (segid="sbm1" and resid 69 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 88/14 and name he*/z?) (segid="sbm2" and resid 69 and name hn) 1.8 0 ?
! {vw, 7.33, 5*, 2.4} F14 7.30, F71 he21 7.32 but looks too far as does 76 ring (~7.27 and ~7.32)
!? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
!? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
! {vw, 5.48, 3*, 0} unassigned peak
!NOTES 3D NOESY: noesy100- 233 111 27
!Phe 70
!INTER
!assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
! {vw, 0.59, 3*} 82hg2*-71hn assigned so could be SD?
!for test_rama3 structures (10): Average=7.145 Angtroms, stand. dev.=0.6799, min= 5.731, max= 7.841
!AMB {DJW removed}
!NOTES 3D NOESY: noesy100- 181 89 32
!Gln 71
!INTER
assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm2" and resid 71 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm1" and resid 71 and name hn) 1.8 0 3.2
! {w, 0.59, 3} 82hg2*, 36hd*, 35d1*, or 27hd** ???
!for test_rama3: Average=6.007 Angtroms, stand. dev.=0.4205, min= 5.1, max= 6.743
!amb assign (segid="sbm1" and resid 88 and name he*) (segid="sbm2" and resid 71 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 88 and name he*) (segid="sbm1" and resid 71 and name hn) 1.8 0 4.2
! {vw, 7.14, 4*, amb} could be F70hz 7.12, F14he* and F73he* 7.11
!AMB
!amb assign (segid="sbm1" and resid 70/73 and name he/d*) (segid="sbm1" and resid 71 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 70/73 and name he/d*) (segid="sbm2" and resid 71 and name hn) 1.8 0 4.2
! {vw, 6.92, 8*, 2.4} 73hd* closer in CS, and 73hd* at 6.92 for 73h
!? assign (segid="sbm1" and resid 39 and name ha) (segid="sbm1" and resid 71 and name hn) 1.8 0 4.2
!? assign (segid="sbm2" and resid 39 and name ha) (segid="sbm2" and resid 71 and name hn) 1.8 0 4.2
! {vw, 4.83, 5*, 0, ncn}
!NOTES 3D NOESY: noesy100- 288 135 35
! D69 NN-2 (hn78) 8.58ppm, (4/2), 110 could ovlp nn+2
! F73 NN+2 (hn72) 8.62ppm, (4/2), 110 could ovlp nn-2
!Glu 72
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 254 121 28
! M74 NN+2 (hn32) 8.00ppm, () could ovlp nn-1
!Phe 73
!INTER
!AMB
!NOTES 3D NOESY: noesy100- 229 110 29
! Q71 NN-2 (hn28) 7.93ppm, (), could ovlp nn
!NOTES 4D CN: close to O1 in D1 so intensity greatly attenuated
!Met 74
!INTER
!amb/R assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 74 and name he*) 1.8 0 4.2
!amb/R assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 74 and name he*) 1.8 0 4.2
! {w, 0.92, >12ovlp, 4.4, wk cfilt at 1.00}
assign (segid="sbm1" and resid 7 and name he*) (segid="sbm2" and resid 74 and name he*) 1.8 0 1.5
assign (segid="sbm2" and resid 7 and name he*) (segid="sbm1" and resid 74 and name he*) 1.8 0 1.5
! {m, 2.06, 13, 3.0, md cfilt} med as both intra and inter
! Dist over 10 (test_rama3) strucs intra: Average=5.324 Angtroms, stand. dev.=0.4607, min= 4.231, max= 6.081
! Dist over 10 (test_rama3) strucs inter: Average=5.691 Angtroms, stand. dev.=0.7689, min= 4.542, max= 6.957
assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm2" and resid 74 and name he*) 1.8 0 2.4
assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm1" and resid 74 and name he*) 1.8 0 2.4
! {mw, 1.00, 16, 4.4, med cfilt?} mw b/c some intra contribution from model
assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm2" and resid 74 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm1" and resid 74 and name he*) 1.8 0 3.2
! {w, 3.90, 3, 2.5, wk cfilt 3.99}
!AMB
!amb/DL assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!amb/DL assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
! {vw, 0.78, 3*, 2.9, amb}, probably 77hg1* at 0.77
!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 74 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 74 and name he*) 1.8 0 3.2
! {w, 7.38/130.0, 3, no cfilt}
!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 74 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 74 and name he*) 1.8 0 3.2
! {w, 7.09/131.6, 2, 1.5, no cfilt}, 73hz, 14he*, 88h?
!NOTES 3D NOESY: noesy100- 282 133 34
! F76 NN+2 (hn23) 7.99ppm, (), could ovlp M74 hn32
!Ala 75
!INTER
!amb assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 3.2
! {w, 3.66-8?, 6ov?, 1.0}
!AMB
!?!assign (segid="sbm1" and resid 14 and name hz) (segid="sbm1" and resid 75 and name hb*) 1.8 0 4.2
!?!assign (segid="sbm2" and resid 14 and name hz) (segid="sbm2" and resid 75 and name hb*) 1.8 0 4.2
! {vw, 7.24, 1, 1.5, 4d} lloks far on model but could be
!art? assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
! {vw, 0.91, 2*, 1.5, amb}
!amb assign (segid="sbm1" and resid and name h) (segid="sbm1" and resid 75 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid and name h) (segid="sbm2" and resid 75 and name hn) 1.8 0 ?
! {vw, 7.33, 6*, , amb} 14hz 7.30, 76h? 7.32, 71he21 7.32, 88h ring? 7.33
!NOTES 3D NOESY: noesy100- 294 138 22
! M74 NN-1 (hn32) 8.00ppm, (14/2), 133 ovlps nn
! F76 NN (hn23) 7.99ppm, (14/2), 133 ovlps nn-1
!Phe 76
!INTER
!AMB
!amb assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 76 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 76 and name hn) 1.8 0 4.2
! {vw, 2.52, 7*, 1.0, amb} could be inter?
!NOTES 3D NOESY: noesy100- 283 133 35
! ha vw in 3D NOESY and 10 ctrs in 4D go with 5 ctrs
!Val 77
!INTER
!amb assign (segid="sbm1" and resid 3 and name hg) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hg) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 4.2
! {vw, 1.49, 3, 1.5, amb, wk cfilt} amb 980108 off in CS for 3hg
assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 2.4
assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 2.4
! {mw, 0.92, 11ov?, 4.4, med cfilt}
!amb/R assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 3.2
! {w, 0.65, 8, 4.4, amb} off in CS for 3hd2* or 40hd2*, 40hd2* may contribute
assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
! {w, 0.71/26.8, 7, 4.4, amb, wk cfilt}
!amb/R assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
! {w, 0.92, 7, 4.4, amb, wk cfilt}
assign (segid="sbm1" and resid 7 and name he*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 1.5
assign (segid="sbm2" and resid 7 and name he*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 1.5
! {m, 2.06, ~12, 3.0, med cfilt}
!AMB
!art/SD? assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!art/SD? assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
! {vw, 4.12, 9*, 0, cn} 10 looks too far
!art? assign (segid="sbm1" and resid 10 and name hb*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 10 and name hb*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
! {vw, 2.49, 3*, 1.0} 10hb* looks too far
!NOTES 3D NOESY: noesy100- 244 116 35
! A75 NN-2 (hn87) 7.8ppm, (5/2), 139 could ovlp nn+2
! M79 NN+2 (hn79) 7.8ppm, (5/2), 139 could ovlp nn-2
!Ser 78
!INTER
!AMB
!amb assign (segid="sbm1" and resid x and name h) (segid="sbm1" and resid 78 and name hn) 1.8 0 4.7
!amb assign (segid="sbm2" and resid x and name h) (segid="sbm2" and resid 78 and name hn) 1.8 0 4.7
! {w, 0.83, 4, , cn} 0.83/24.18 in 4Dcn: nothing matches well, V53hg2, I47hg, L44hd;
! 1 ctr in 4D 8 ctrs in 3D go with 4 - dont like any
!NOTES 3D NOESY: noesy100- 228 109 32
! M79 NN (hn79) 7.85ppm, (12), 139 could ovlp nn+2
!Met 79
!INTER
assign (segid="sbm1" and resid 71 and name he2#) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 71 and name he2#) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
! {vw, 7.32, 8*, 0} 71he21, 88h?, 45hn, 76h?, 17d*, 14hz ??
! {vw, 6.70, 3*, 0} 17he*, 41hn, or 71he22 ??
!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
! {w, 1.21, 5, 1.5, amb} could have intra contirbution
!AMB
!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 79 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 79 and name he*) 1.8 0 4.2
! {vw, 0.93/24.1, 2, 3.0} 53hg2* not see 79he*
!NOTES 3D NOESY: noesy100- 297 139 27
! V80 NN (hn22) 7.80ppm, (25/2), ~139 could ovlp M79 hn79
!Val 80
!INTER
!AMB
!art? assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 8.6
!art? assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 8.6
! {vw, 7.17, 1, 4.4}
!NOTES 3D NOESY: noesy100- 298 139 36
! M79 NN-1 (hn79) ppm, (22/2), ~139 ovlps V80 hn22
! T81 NN+2 (hn) ppm, (), could ovlp hn22
!NOTES 4D CN: M79 an-1 could also be R20, F88
!Thr 81
!INTER
assign (segid="sbm1" and resid 7 and name he*) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 7 and name he*) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 1.5
! {m, 2.06, >10, 3.0, med cfilt}
!amb assign (segid="sbm1" and resid 7 and name hb*) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 7 and name hb*) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
! {w, 2.06, 5, wk cfilt} amb b/c 8hg1 close to 81hg2 in CS and maxes in other plane
!amb assign (segid="sbm1" and resid 8 and name ha) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 8 and name ha) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
! {w, 3.48, 6, 1.5, NO cfilt?} amb b/c 8hg1 close to 81hg2 in CS
!amb assign (segid="sbm1" and resid 8 and name hb) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 8 and name hb) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
! {w?, 2.13, 13, 1.5, wk cfilt} amb - off in 1H ppm for V8
!amb assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
! {w?, 1.21, ~15 max other plane} cfilt at 1.23 amb b/c 8hg1 close to 81hg2 in CS
assign (segid="sbm1" and resid 11 and name hd*) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name hd*) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
! {w, 0.07, 9, no cfilt?} amb b/c 8hg1 close to 81hg2 in CS
!AMB
!amb assign (segid="sbm1" and resid 53/8 and name hg?*) (segid="sbm2" and resid 81 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 53/8 and name hg?*) (segid="sbm1" and resid 81 and name hn) 1.8 0 4.2
! {vw, 0.96, 8&3, 1.5, cn} looks real in 4D at 0.96/21.4
!amb/art? assign (segid="sbm1" and resid 73 and name hz) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 73 and name hz) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 4.2
! {vw, 7.02, 1, 1.5}
!NOTES 3D NOESY: noesy100- ~270 ~127 38
! V80 NN-1 (hn22) 7.80ppm, (10/3), ~139 could ovlp nn and nn-2
! T82 NN (hn111) 7.87ppm, (10/3), ~139 could ovlp nn-1/-2
! M79 NN-2 (hn79) 7.83ppm, (10/3), ~139 could ovlp nn and nn-1
!NOTES 4D CN
! V80 aN-1 (hn22) and V77 aN-4 (hn29) 3.4ppm, ovlp @ C=67.23; could also be I11 or V53
! S78an-3 could also be S41ha,hb or I47hb
!Thr 82
!INTER
!amb/art assign (segid="sbm1" and resid 14 and name hd*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 14 and name hd*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 4.2
! {vw, 6.17, 2ovlp, 4.4, cfilt at 6.30}
assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 1.5
! {m, 6.31, 8, 3.9, cfilt at 6.34}
!AMB
!NOTES 3D NOESY: noesy100- 293 137 45
! there was some uncertainty about the assignment of ha and hb however a unique
! noe was observed for A83 to 3.79,68.38 consistent with the current
! assignment of the ha and hb for T82
! M79 aN-3 (hn79) 3.96ppm, vw(9), ~282 could ovlp an-4; strgr at 8.6ppm
! S78 aN-4 (hn49) 3.96ppm, vw(9), ~282 could ovlp an-3; strgr at 8.6ppm
!vw pk 100ms NOESY looks like two peaks 7.88/7.86
!Ala 83
!INTER
!AMB
!inter?!assign (segid="sbm1" and resid 6 and name hb*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 1.5
!inter?!assign (segid="sbm2" and resid 6 and name hb*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 1.5
! {m?, 1.56, >15, 3.0}
!NOTES 3D NOESY: noesy100- 347 160 29
! ha dispersive in 3D NOESY; hb 17 ctrs in both expts so 9 ctrs used for ha
!Cys 84
!INTER
!His 85?
!INTER
!AMB
!assign (segid="sbm1" and resid and name hn) (segid="sbm1" and resid 85 and name hn)
!assign (segid="sbm2" and resid and name hn) (segid="sbm2" and resid 85 and name hn)
! NN+2 (hn122) 8.61ppm, vw(), ~110
!(nh- 8.35ppm) hn119
! seems to be multiple 8.35, 8.34, 8.33
! nn region differs a little between 100 and 200 ms
!
!noesy100- ~254 ~121 48
!alpha?- 3.68 ppm () ~292 ovlps has[3], could be 3.8 instead
!beta1- 2.16 ppm () 348 ovlps peak from G22(hn3)
!beta2- 1.89 ppm () 358 ovlps peak from G22
!Glu 86?
!INTER
!AMB
!(nh- 8.01ppm) hn107 dispersive amide in 100ms close to E91 in 1H and 15N
!noesy100- 281 ~132 20
!alpha- 4.36 ppm () missing in NOESY, present in TOCSY
!beta1- 2.22 ppm vw(8) 346 close to negative peak
!beta2- 1.86 ppm (4) 359
!gamma1- 2.57 ppm vw(9) 340
!gamma2- 2.38 ppm vw(6) 333 close to negative peak
!Phe 87
!INTER
!amb assign (segid="sbm1" and resid 14 and name hb*) (segid="sbm2" and resid 87 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 14 and name hb*) (segid="sbm1" and resid 87 and name he*) 1.8 0 3.2
! {w, 2.71, 4}
assign (segid="sbm1" and resid 14 and name hd*) (segid="sbm2" and resid 87 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 14 and name hd*) (segid="sbm1" and resid 87 and name he*) 1.8 0 3.2
! {w, 6.24, 5}
!amb assign (segid="sbm1" and resid 25 and name hb*) (segid="sbm2" and resid 87 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 25 and name hb*) (segid="sbm1" and resid 87 and name he*) 1.8 0 3.2
! {w, 3.24, 4}
assign (segid="sbm1" and resid 70 and name hb*) (segid="sbm2" and resid 87 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 70 and name hb*) (segid="sbm1" and resid 87 and name he*) 1.8 0 3.2
! {w, 2.61, 4}
assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm2" and resid 87 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm1" and resid 87 and name hd*) 1.8 0 4.2
! {w, 6.31, 3}
assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm2" and resid 87 and name he*) 1.8 0 2.4
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm1" and resid 87 and name he*) 1.8 0 2.4
! {mw, 6.33, 6}
assign (segid="sbm1" and resid 70 and name he*) (segid="sbm2" and resid 87 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 70 and name he*) (segid="sbm1" and resid 87 and name hd*) 1.8 0 4.2
! {w, 6.95, 3}
!amb/sani assign (segid="sbm1" and resid 71 and name ha) (segid="sbm2" and resid 87 and name he*) 1.8 0 4.2
!amb/sani assign (segid="sbm2" and resid 71 and name ha) (segid="sbm1" and resid 87 and name he*) 1.8 0 4.2
! {vw, 3.55, 2}
!AMB
!assign (segid="sbm1" and resid and name hn) (segid="sbm1" and resid 87 and name hn)
!assign (segid="sbm2" and resid and name hn) (segid="sbm2" and resid 87 and name hn)
! NONE NN+2 (hn) ppm, (),
!assign (segid="sbm1" and resid and name hn) (segid="sbm1" and resid 87 and name hn)
!assign (segid="sbm2" and resid and name hn) (segid="sbm2" and resid 87 and name hn)
! NONE NN-2 (hn) ppm, (),
!assign (segid="sbm1" and resid and name ha) (segid="sbm1" and resid 87 and name hn)
!assign (segid="sbm2" and resid and name ha) (segid="sbm2" and resid 87 and name hn)
! NONE alpha-N-1 (hn) ppm, (),
!assign (segid="sbm1" and resid and name ha) (segid="sbm1" and resid 87 and name hn)
!assign (segid="sbm2" and resid and name ha) (segid="sbm2" and resid 87 and name hn)
! NONE alpha-N-3 (hn) ppm, (),
!assign (segid="sbm1" and resid and name ha) (segid="sbm1" and resid 87 and name hn)
!assign (segid="sbm2" and resid and name ha) (segid="sbm2" and resid 87 and name hn)
! NONE alpha-N-4 (hn) ppm, (),
!(nh- 8.61ppm) hn122
!noesy100- 229 ~109 25
!alpha- 3.96 ppm (4) 282
!beta1- 2.00 ppm (5) 354
!beta2- 1.86 ppm (5) 359 could ovpl b2n-1
!??in tocsy- 1.56 ppm (3)
!
!Phe 88
!INTER
assign (segid="sbm1" and resid 11 and name hg2*) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 11 and name hg2*) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
! {vw, 0.15, 4*, amb}
assign (segid="sbm1" and resid 14 and name hd*) (segid="sbm2" and resid 88 and name he*) 1.8 0 1.5
assign (segid="sbm2" and resid 14 and name hd*) (segid="sbm1" and resid 88 and name he*) 1.8 0 1.5
! {m, 6.27, ~10, 2Droe, amb}
!amb assign (segid="sbm1" and resid 25 and name hb*) (segid="sbm2" and resid 88 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 25 and name hb*) (segid="sbm1" and resid 88 and name he*) 1.8 0 4.2
! {vw, 3.25, 2, 2Droe, amb}
assign (segid="sbm1" and resid 70 and name he*) (segid="sbm2" and resid 88 and name he*) 1.8 0 2.5
assign (segid="sbm2" and resid 70 and name he*) (segid="sbm1" and resid 88 and name he*) 1.8 0 2.5
! {s, 6.96, >10, 2Droe, amb therefore lower category, DJW}
!amb assign (segid="sbm1" and resid 74 and name he*) (segid="sbm2" and resid 88 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 74 and name he*) (segid="sbm1" and resid 88 and name he*) 1.8 0 3.2
! {w, 1.64, ~3, 2Droe, 3.9, amb}
!NOTES 3D NOESY: noesy100- 329 ~153 40
! E89 NN (hn60) 7.57ppm, (~6), ~149 ovlps F88 hn5
!Glu 89
!INTER
!AMB
!amb/art? assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
! {vw, 2.68, 4*, 1.0, amb}
!amb/art? assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
! {vw, 2.65, 4*, 1.0, amb}
!amb assign (segid="sbm1" and resid ? and name hb1) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name hb1) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
! {w?, 1.94/31.5, 8, 0, cn} 33hb1 1.94/32.3, 5bhb* 1.92/32.3, 55hb* 1.97/31.3, 91hb1 2.00/30.9
!amb assign (segid="sbm1" and resid 58 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 58 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
! {w, 2.13/29.2, 7, 1, cn}
!amb assign (segid="sbm1" and resid 62 and name ha) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 62 and name ha) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
! {w, 4.17/58.5, 7, 0, cn} 55ha 4.15/58.6 plus others
!amb assign (segid="sbm1" and resid and name h) (segid="sbm1" and resid 89 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid and name h) (segid="sbm2" and resid 89 and name hn) 1.8 0 ?
! {vw, 4.45, 5*, }
!NOTES 3D NOESY: noesy100-320 149 31
!His 90
!INTER
!AMB
!amb/art? assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 90 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 90 and name hn) 1.8 0 4.2
! {vw, 0.94, 8*, 2.9} viol for 32hd2* and 40hd1*, probably artifact
!NOTES 3D NOESY: noesy100- 274 129 32
! ha dispersive in 3D, stronger in 4D E91 NN (hn90) ppm, (17/2), ~129 could ovlp H90 hn114
!Glu 91
!INTER
!AMB
!NOTES 3D NOESY
! noesy100- 273 129 20
! H90 NN-1 (hn114) 8.0ppm, (), could ovlp E91 hn90
!NOTES 4D CN
! H90ha 13 ctrs in 4D close to H2O in 3D go with 6 ctrs
Contact the webmaster for help, if required. Thursday, April 25, 2024 9:57:55 PM GMT (wattos1)