NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
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8928 |
1n4n   |
5612 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | simple |
!=========================================================== !=== NOEs for Pet1 at 310K and 250ms mixing time ==== !=========================================================== ! !---------- examples ---------------------- !assign atom 1 atom 2 NOE lol upl !.............................................................................. !VERY STRONG !assign (resid 2 and name HN) (resid 1 and name HA) 2.3 2.3 0.2 !N(i)-a(i-1) in b-sheet !assign (resid 1 and name HA) (resid 100 and name HA) 2.3 2.3 0.2 !a(i)-a(j) across ap b-sheet ! !STRONG !assign (resid 121 and name HN) (resid 120 and name HN) 2.8 2.8 0.3 !N(i)-N(i-1) a-helix ! !MEDIUM WEAK !assign (resid 121 and name HN) (resid 120 and name Ha) 3.5 3.5 0.4 !N(i)-a(i-1) a-helix ! 3.4 !N(i)-a(i-3) a-helix !assign (resid 1 and name HA) (resid 100 and name HN) 3.2 3.2 0.4 !a(i)-N(j) across ap b-sheet !assign (resid 1 and name HN) (resid 100 and name HN) 3.3 3.3 0.4 !N(i)-N(j) across ap b-sheet ! !WEAK !assign (resid 121 and name HN) (resid 120 and name HN) 4.2 4.2 0.7 !N(i)-N(i-1) b-sheet !assign (resid 121 and name HN) (resid 117 and name Ha) 4.2 4.2 0.7 !N(i)-a(i-4) a-helix ! !N(i)-N(i-2) a-helix !VERY WEAK !assign (resid 121 and name HN) (resid 117 and name Ha) 4.5 4.5 0.7 !weak peaks !-------------------------------------------------------------------------------------------- !pseudoatom corrections: ! # - any single number ! * - any string !methylene protons ! Ha1 or Ha2 = Ha# -> +1.0 ! Hb1 or Hb2 = Hb# -> +1.0 ! Hg1 or Hg2 = Hg# -> +1.0 !====================================================================================================== !Ala1 - t257 !assign (resid 1 and name Ha) (resid 2 and name Hg2#) 4.5 4.5 1.5 !t407a- 1198 could be noise, gives violations (7-2-02) !assign (resid 1 and name Ha) (resid 47 and name Ha) 4.5 4.5 0.0 !t214 - gives violations (1-2-02),could be noise !Ala1 - t357 !No clear NOE's !Thr2 - t107a assign (resid 2 and name Hn) (resid 3 and name Hn) 5.0 5.0 0.0 !t101 - 9313 assign (resid 2 and name Hn) (resid 1 and name Ha) 2.8 2.8 0.0 !t257 - 4242 or 2.3 2.0 0.0 assign (resid 2 and name Hn) (resid 1 and name Hb#) 2.8 2.8 1.5 !t257 - 1584 or 2.8 2.8 0.0 only 1 NOE of HB !Thr2 - t207a assign (resid 2 and name Ha) (resid 1 and name Hb#) 4.5 4.5 1.5 !t357 - 1587 !Thr2 - t307a assign (resid 2 and name Hb) (resid 3 and name Hn) 5.0 5.0 0.0 !t101 - 9313 !Thr2 - t407a assign (resid 2 and name Hg2#) (resid 3 and name Hn) 3.0 3.0 1.5 !t101 - 9313 (31-1-02) !assign (resid 2 and name Hg2#) (resid 3 and name Hb2) 3.5 3.5 1.5 !t401 - 2873 from t610? violations (1-2-02) assign (resid 2 and name Hg2#) (resid 44 and name Hg2#) 4.0 4.0 3.0 !t421 - 1077 !Cys3 - t101 assign (resid 3 and name Hn) (resid 2 and name Ha) 4.5 4.5 0.0 !t107a- 4907 !Cys3 - t201 !No extra NOE's !Cys3 - t301 assign (resid 3 and name Hb1) (resid 29 and name Hd#) 3.5 3.5 2.0 !t151 - 7076 !assign (resid 3 and name Hb1) (resid 2 and name Hg2#) 4.0 4.0 1.5 !t407a- 1191 See t407a or to t610 (1-2-02) !Cys3 - t401 assign (resid 3 and name Hb2) (resid 45 and name Hd#) 4.5 4.5 1.0 !t810 - 1094 assign (resid 3 and name Hb2) (resid 45 and name Hg1) 3.5 3.5 0.0 !t410 - 1400 assign (resid 3 and name Hb2) (resid 45 and name Hg2) 3.5 3.5 0.0 !t610 - 1191 !Lys4 - t118 assign (resid 4 and name Hn) (resid 3 and name Hn) 4.5 4.5 0.0 !t101 - 9311 assign (resid 4 and name Hn) (resid 3 and name Ha) 2.3 2.0 0.0 !t101 - 5067 assign (resid 4 and name Hn) (resid 3 and name Hb1) 3.5 3.5 0.0 !t101 - 3059 assign (resid 4 and name Hn) (resid 3 and name Hb2) 4.5 4.5 0.0 !t101 - 2873 !Lys4 - t218 !No NOE's !Lys4 - t318 !assign (resid 4 and name He#) (resid 45 and name Hg#) 5.0 5.0 2.0 !t610 - 1192 assign (resid 4 and name He#) (resid 44 and name Hg2#) 5.0 5.0 2.5 !t421 - 1077 !Lys4 - t418 assign (resid 4 and name Hg#) (resid 44 and name Hg2#) 3.0 3.0 2.5 !t421 - 1079 !Lys4 - t518 ! Not sure this is a HD tower assign (resid 4 and name Hd#) (resid 32 and name Ha#) 4.5 4.5 2.0 !t323 - 3678 assign (resid 4 and name Hd#) (resid 42 and name Hb2) 4.0 4.0 1.0 !t511 - 1001 assign (resid 4 and name Hd#) (resid 42 and name Hb1) 4.5 4.5 1.0 !t411 - 1074 !Lys4 - t618 !No clear NOE's !Ala5 - t128 assign (resid 5 and name Hn) (resid 4 and name Hn) 4.5 4.5 0.0 !t118 - 8500 assign (resid 5 and name Hn) (resid 4 and name Ha) 2.3 2.0 0.0 !t118 - 5630 assign (resid 5 and name Hn) (resid 29 and name Hd#) 4.5 4.5 2.0 !t151 - 7077 assign (resid 5 and name Hn) (resid 4 and name Hb#) 3.0 3.0 1.0 !t118 - 1668 B's of t118 degenerate? assign (resid 5 and name Hn) (resid 4 and name Hg#) 4.5 4.5 1.0 !t118 - 1328 Other NOE from HG not visible assign (resid 5 and name Hn) (resid 42 and name Hb1) 4.5 4.5 0.0 !t411 - 1079 assign (resid 5 and name Hn) (resid 42 and name Hd#) 4.5 4.5 3.0 !t111 - 0688 !Ala5 - t228 !assign (resid 5 and name Ha) (resid 8 and name Hd#) 4.5 4.5 1.0 !t756 - 4028 Not sure about NOE, gives violations !Ala5 - t328 assign (resid 5 and name Hb#) (resid 4 and name Ha) 4.5 4.5 1.5 !t218 - 5630 assign (resid 5 and name Hb#) (resid 8 and name Hd#) 4.5 4.5 2.5 !t756 - 4024 assign (resid 5 and name Hb#) (resid 6 and name Hb2) 4.5 4.5 1.5 !t612 - 1899 not sure about this connection? !Glu6 - t112 assign (resid 6 and name Hn) (resid 5 and name Hn) 5.0 5.0 0.0 !t128 - 8208 assign (resid 6 and name Hn) (resid 5 and name Ha) 2.3 2.0 0.0 !t128 - 4400 assign (resid 6 and name Hn) (resid 5 and name Hb#) 2.8 2.8 1.5 !t128 - 1237 assign (resid 6 and name Hn) (resid 42 and name Hd#) 4.5 4.5 3.0 !t111 - 0688 !assign (resid 6 and name Hn) (resid 42 and name Hd1) 5.0 5.0 3.0 !t111 - 0688 !assign (resid 6 and name Hn) (resid 42 and name Hd2) 4.5 4.5 3.0 !t111 - 0640 !Glu6 - t212 assign (resid 6 and name Ha) (resid 42 and name Hd#) 4.0 4.0 3.0 !t611 - 0683 assign (resid 6 and name Ha) (resid 42 and name Hg#) 3.5 3.5 1.0 !t711 - 0642 !Glu6 - t312 !No extra NOE's !Glu6 - t412 !No extra NOE's !Glu6 - t512 !No extra NOE's !Glu6 - t612 assign (resid 6 and name Hb2) (resid 10 and name Hd1) 5.0 5.0 0.7 !t337 - 7376 is violating (8-2-02) !Cys7 - t130 assign (resid 7 and name Hn) (resid 6 and name Hn) 4.5 4.5 0.0 !t112 - 8679 assign (resid 7 and name Hn) (resid 6 and name Ha) 2.3 2.0 0.0 !t112 - 4441 assign (resid 7 and name Hn) (resid 6 and name Hb1) 3.5 3.5 0.0 !t112 - 1986 assign (resid 7 and name Hn) (resid 6 and name Hb2) 4.0 4.0 0.0 !t112 - 1889 assign (resid 7 and name Hn) (resid 6 and name Hg#) 4.5 4.5 1.0 !t112 - 2408 !assign (resid 7 and name Hn) (resid 6 and name Hg1) 4.5 4.5 0.0 !t112 - 2408 !assign (resid 7 and name Hn) (resid 6 and name Hg2) 4.5 4.5 0.0 !t112 - 2325 assign (resid 7 and name Hn) (resid 43 and name Hn) 4.5 4.5 0.0 !t107 - 8783 assign (resid 7 and name Hn) (resid 5 and name Hb#) 4.5 4.5 1.5 !t128 - 1236 SPIN - SPIN DIFFUSION?? assign (resid 7 and name Hn) (resid 42 and name Hd#) 4.5 4.5 3.0 !t111 - 0688 !assign (resid 7 and name Hn) (resid 42 and name Hd1) 4.5 4.5 1.5 !t111 - 0688 !assign (resid 7 and name Hn) (resid 42 and name Hd2) 4.5 4.5 1.5 !t111 - 0640 !Cys7 - t230 assign (resid 7 and name Ha) (resid 24 and name Ha) 4.5 4.5 0.0 !t213 - 4473 !Cys7 - t330 assign (resid 7 and name Hb2) (resid 8 and name Hd#) 4.5 4.5 1.0 !t856 - 3778 !Cys7 - t430 !No extra NOE's !Pro8 - t256 !No NOE's !Pro8 - t356 !No NOE's !Pro8 - t456 !No extra NOE's !Pro8 - t556 !No extra NOE's !Pro8 - t756 !No extra NOE's !Pro8 - t856 !No extra NOE's !Thr9 - t134 assign (resid 9 and name Hn) (resid 8 and name Ha) 4.0 4.0 0.0 !t256 - 4487 or 3.5 3.5 0.0 assign (resid 9 and name Hn) (resid 8 and name Hg#) 4.5 4.5 1.0 !t356 - 7772 !assign (resid 9 and name Hn) (resid ?? and name H?) 4.0 4.0 0.0 !t??? - 7065 UNASSIGNED NOE !assign (resid 9 and name Hn) (resid ?? and name H?) 4.5 4.5 0.0 !t??? - 1205 UNASSIGNED NOE !Thr9 - t234 !No NOE's, even in 250 mixt, D2O !Thr9 - t334 !assign (resid 9 and name Hb) (resid ?? and name H?) 4.5 4.5 0.0 !t??? - 3756 UNASSIGNED NOE !Thr9 - t434 assign (resid 9 and name Hg2#) (resid 8 and name Ha) 4.5 4.5 1.5 !t256 - 4487 assign (resid 9 and name Hg2#) (resid 8 and name Hb2) 3.5 3.5 1.5 !t556 - 2510 assign (resid 9 and name Hg2#) (resid 8 and name Hb1) 3.5 3.5 1.5 !t456 - 2122 assign (resid 9 and name Hg2#) (resid 8 and name Hg#) 3.5 3.5 2.5 !t356 - 2241 assign (resid 9 and name Hg2#) (resid 26 and name Hd#) 4.5 4.5 2.5 !t431 - 1775 !Trp10 - t137 assign (resid 10 and name Hn) (resid 9 and name Hn) 3.5 3.5 0.0 !t134 - 7798 assign (resid 10 and name Hn) (resid 9 and name Ha) 4.0 4.0 0.0 !t134 - 4345 assign (resid 10 and name Hn) (resid 8 and name Ha) 5.0 5.0 0.0 !t256 - 4487 assign (resid 10 and name Hn) (resid 9 and name Hg2#) 5.0 5.0 1.5 !t343 - 1206 assign (resid 10 and name Hn) (resid 7 and name Hb1) 4.5 4.5 0.0 !t430 - 2900 Other HB NOE might have overlap with own HB !Trp10 - t237 !No NOE's, even in 250 mixt, D2O !Trp10 - t337 assign (resid 10 and name Hb1) (resid 7 and name Hb1) 3.0 3.0 0.0 !t430 - 2899 assign (resid 10 and name Hb1) (resid 41 and name Hb1) 4.5 4.5 0.0 !t352a- 1260 !Trp10 - t437 assign (resid 10 and name Hb2) (resid 11 and name Hn) 5.0 5.0 0.0 !t329 - 8183 assign (resid 10 and name Hb2) (resid 7 and name Hn) 5.0 5.0 0.0 !t430 - 8085 assign (resid 10 and name Hb2) (resid 7 and name Hb1) 3.0 3.0 0.0 !t430 - 2899 !Trp10 - t100 (sc 1) !No NOE's !Trp10 - t143 (sc 2) assign (resid 10 and name Hd1) (resid 41 and name Hn) 4.0 4.0 0.0 !t152a- 7002 assign (resid 10 and name Hd1) (resid 11 and name Ha) 4.0 4.0 0.0 !t129 - 4903 assign (resid 10 and name Hd1) (resid 40 and name Ha) 3.5 3.5 0.0 !t638 - 4657 assign (resid 10 and name Hd1) (resid 40 and name Hd#) 4.5 4.5 1.0 !t538 - 3230 !assign (resid 10 and name Hd1) (resid 40 and name Hd1) 4.5 4.5 1.0 !t538 - 3230 !assign (resid 10 and name Hd1) (resid 40 and name Hd2) 4.5 4.5 0.0 !t438 - 3125 assign (resid 10 and name Hd1) (resid 40 and name Hg#) 4.5 4.5 1.0 !t238 - 1876 !assign (resid 10 and name Hd1) (resid 40 and name Hg1) 4.5 4.5 0.0 !t238 - 1876 !assign (resid 10 and name Hd1) (resid 40 and name Hg2) 5.0 5.0 0.0 !t238 - 1619 !assign (resid 10 and name Hd1) (resid 10 and name Hb1) 3.0 3.0 0.0 !t237 - 3496 gives violations !assign (resid 10 and name Hd1) (resid 10 and name Hb2) 3.5 3.5 0.0 !t237 - 3449 gives violations !Trp10 - t136 (sc 4) assign (resid 10 and name He3) (resid 7 and name Hb1) 4.5 4.5 0.0 !t330 - 2900 assign (resid 10 and name He3) (resid 20 and name Ha) 4.5 4.5 0.0 !t147 - 4479 assign (resid 10 and name He3) (resid 23 and name Ha) 5.5 5.5 0.0 !t233 - 4168 Gave violations (30-1-02)not in 150mixt (20-2-02) assign (resid 10 and name He3) (resid 23 and name Hb1) 4.5 4.5 0.0 !t133 - 3951 other B of C23 has overlap with NOE in t136 !assign (resid 10 and name He3) (resid 10 and name Hb2) 2.8 2.8 0.0 !t437 - 3445 !assign (resid 10 and name He3) (resid 10 and name Hb1) 3.0 3.0 0.0 !t337 - 3497 gives violations !Trp10 - t153 (sc 5) assign (resid 10 and name Hz3) (resid 20 and name Ha) 3.5 3.5 0.0 !t147 - 4482 assign (resid 10 and name Hz3) (resid 23 and name Hb2) 4.0 4.0 0.0 !t133 - 3441 assign (resid 10 and name Hz3) (resid 23 and name Hb1) 5.0 5.0 0.0 !t133 - 3958 assign (resid 10 and name Hz3) (resid 20 and name Hb#) 4.0 4.0 1.0 !t147 - 2533 assign (resid 10 and name Hz3) (resid 19 and name Hg#) 5.0 5.0 1.0 !t255 - 2269 assign (resid 10 and name Hz3) (resid 19 and name Hb2) 3.5 3.5 0.0 !t255 - 2156 !Trp10 - t149 (sc 6) assign (resid 10 and name Hh2) (resid 14 and name Ha) 4.5 4.5 0.0 !t109 - 5184 assign (resid 10 and name Hh2) (resid 20 and name Ha) 4.5 4.5 0.0 !t147 - 4482 assign (resid 10 and name Hh2) (resid 19 and name Hb1) 3.0 3.0 0.0 !t755 - 2535 assign (resid 10 and name Hh2) (resid 19 and name Hb2) 3.0 3.0 0.0 !t755 - 2155 assign (resid 10 and name Hh2) (resid 19 and name Hg#) 3.5 3.5 1.0 !t755 - 2268 !Trp10 - t145 (sc 7) assign (resid 10 and name Hz2) (resid 14 and name Ha) 2.8 2.8 0.0 !t109 - 5186 assign (resid 10 and name Hz2) (resid 12 and name Hb#) 4.5 4.5 1.0 !t454 - 3352 assign (resid 10 and name Hz2) (resid 14 and name Hb#) 5.0 5.0 1.0 !t309 - 3097 assign (resid 10 and name Hz2) (resid 19 and name Hb1) 4.5 4.5 0.0 !t755 - 2532 assign (resid 10 and name Hz2) (resid 19 and name Hb2) 4.5 4.5 0.0 !t755 - 2167 assign (resid 10 and name Hz2) (resid 19 and name Hg#) 4.5 4.5 1.0 !t455 - 2251 assign (resid 10 and name Hz2) (resid 39 and name Hg#) 5.0 5.0 1.0 !t540 - 1975 very sure (99%) about this NOE, but is violating (6-2-02) not in 150 mixingtime !Asp11 - t129 assign (resid 11 and name Hn) (resid 10 and name Hn) 5.0 5.0 0.0 !t137 - 7682 assign (resid 11 and name Hn) (resid 10 and name Ha) 2.3 2.0 0.0 !t137 - 4392 assign (resid 11 and name Hn) (resid 10 and name Hb1) 4.5 4.5 0.0 !t137 - 3505 assign (resid 11 and name Hn) (resid 10 and name Hb2) 4.5 4.5 0.0 !t137 - 3443 !Asp11 - t229 !No NOE's !Asp11 - t329 !No NOE's !Asp11 - t429 !No NOE's !Ser12 - t154 assign (resid 12 and name Hn) (resid 11 and name Hn) 3.0 3.0 0.0 !t129 - 8185 assign (resid 12 and name Hn) (resid 11 and name Ha) 4.0 4.0 0.0 !t129 - 4902 assign (resid 12 and name Hn) (resid 10 and name Hd1) 3.5 3.5 0.0 !t143 - 7377 !Ser12 - t254 !No NOE's !Ser12 - t354 !No NOE's !Val13 - t120 assign (resid 13 and name Hn) (resid 12 and name Ha) 2.8 2.8 0.0 !t154 - 4592 assign (resid 13 and name Hn) (resid 12 and name Hb#) 2.8 2.8 1.0 !t154 - 3351 or 2.3 2.0 0.0 other HB NOE cannot be found !assign (resid 13 and name Hn) (resid ?? and name H?) 4.5 4.5 0.0 !t??? - 4435 UNASSIGNED NOE !Val13 - t220 assign (resid 13 and name Ha) (resid 39 and name Hg#) 4.5 4.5 1.0 !t540 - 1972 assign (resid 13 and name Ha) (resid 39 and name Hb#) 4.5 4.5 1.0 !t340 - 2176 assign (resid 13 and name Ha) (resid 40 and name Hg#) 4.5 4.5 1.0 !t538 - 1870 or from t225 (L38) (4-2-02) !Val13 - t320 assign (resid 13 and name Hb) (resid 12 and name Hb#) 5.0 5.0 1.0 !t354 - 3348 assign (resid 13 and name Hb) (resid 38 and name Hd#) 5.0 5.0 3.0 !t725 - 0888 !Val13 - t420 !No Extra NOE's !Val13 - t520 !No Extra NOE's !Cys14 - t109 assign (resid 14 and name Hn) (resid 13 and name Ha) 2.8 2.8 0.0 !t120 - 4235 or 2.3 2.0 0.0 assign (resid 14 and name Hn) (resid 13 and name Hg1#) 4.5 4.5 1.5 !t120 - 0991 no NOE to other HG !Cys14 - t209 !no extra NOE's !Cys14 - t309 assign (resid 14 and name Hb#) (resid 34 and name Ha) 4.5 4.5 1.0 !t202 - 5248 !assign (resid 14 and name Hb#) (resid 19 and name Hd#) 5.0 5.0 2.0 !t755 - 3584 Noise (22-2-02) assign (resid 14 and name Hb#) (resid 34 and name Hb#) 4.0 4.0 2.0 !t302 - 2871 !assign (resid 14 and name Hb#) (resid 34 and name Hb2) 4.0 4.0 0.0 !t302 - 2579 !Cys14 - t409 assign (resid 14 and name Hb#) (resid 10 and name He1) 5.0 5.0 1.0 !t100 - 9405 !assign (resid 14 and name Hb#) (resid 34 and name Hb#) 4.5 4.5 2.0 !t302 - 2872 See t309 !assign (resid 14 and name Hb#) (resid 34 and name Hb2) 5.0 5.0 1.0 !t402 - 2579 See t309 Overlap !Ile15 - t115 assign (resid 15 and name Hn) (resid 14 and name Ha) 2.8 2.8 0.0 !t109 - 5186 from 2.3 to 2.8 (20-2-02) assign (resid 15 and name Hn) (resid 10 and name Hz2) 4.5 4.5 0.0 !t145 - 8602 !Ile15 - t215 !Ile15 - t315 assign (resid 15 and name Hb) (resid 14 and name Ha) 5.0 5.0 0.0 !t209 - 5186 !Asn16 - t126 assign (resid 16 and name Hn) (resid 15 and name Hn) 2.8 2.8 0.0 !t115 - 8607 from 2.3 to 2.8 (20-2-02) assign (resid 16 and name Hn) (resid 15 and name Ha) 4.0 4.0 0.0 !t115 - 4228 assign (resid 16 and name Hn) (resid 15 and name Hb) 3.0 3.0 0.0 !t115 - 1935 assign (resid 16 and name Hn) (resid 15 and name Hg2#) 4.5 4.5 1.5 !t115 - 0942 assign (resid 16 and name Hn) (resid 17 and name Hn) 5.0 5.0 0.0 !t109a- 8747 assign (resid 16 and name Hn) (resid 14 and name Ha) 4.5 4.5 0.0 !t109 - 5189 !Asn16 - t226 assign (resid 16 and name Ha) (resid 15 and name Hg2#) 5.0 5.0 1.5 !t615 - 0945 !Asn16 - t326 assign (resid 16 and name Hb1) (resid 18 and name Hn) 4.5 4.5 0.0 !t116 - 8582 assign (resid 16 and name Hb1) (resid 17 and name Hn) 4.5 4.5 0.0 !t109a- 8746 assign (resid 16 and name Hb1) (resid 19 and name Hg#) 4.5 4.5 1.0 !t455 - 2270 !Asn16 - t426 assign (resid 16 and name Hb2) (resid 17 and name Hn) 5.0 5.0 0.0 !t109a- 8746 !Lys17 - t109a assign (resid 17 and name Hn) (resid 16 and name Ha) 2.8 2.8 0.0 !t126 - 4913 (20-2-02) !Lys17 - t209a assign (resid 17 and name Ha) (resid 18 and name Hn) 4.5 4.5 0.0 !t116 - 8577 !Lys17 - t409a !assign (resid 17 and name Hb#) (resid 34 and name Hb2) 4.5 4.5 1.0 !t402 - 2578 Not a decent NOE for t409a !assign (resid 17 and name Hb#) (resid 21 and name Hg1#)5.0 5.0 2.5 !t519 - 1008 !Lys18 - t116 assign (resid 18 and name Hn) (resid 17 and name Hn) 3.5 3.5 0.0 !t109a- 8747 assign (resid 18 and name Hn) (resid 17 and name Hb#) 4.0 4.0 1.0 !t109a- 1995 !assign (resid 18 and name Hn) (resid 17 and name Hb1) ??????????? !t109a- 1995 Overlap with own HB !assign (resid 18 and name Hn) (resid 17 and name Hb2) 4.0 4.0 0.0 !t109a- 1882 assign (resid 18 and name Hn) (resid 19 and name Hd#) 3.0 1.0 1.0 !t255 - 3976 changed lower value (14-2-02) !assign (resid 18 and name Hn) (resid 19 and name Hd1) 3.0 3.0 0.0 !t255 - 3976 !assign (resid 18 and name Hn) (resid 19 and name Hd2) 3.5 3.5 0.0 !t255 - 3591 !Lys18 - t216 assign (resid 18 and name Ha) (resid 21 and name Hb) 3.5 3.5 0.0 !t319 - 2239 !Lys18 - t316 !No extra NOE's !Lys18 - t416 !No extra NOE's !Lys18 - t516 !assign (resid 18 and name Hd#) (resid 15 and name Hg1#)4.0 4.0 2.0 !t515 - 1144 might be noise (22-2-02) !assign (resid 18 and name Hd#) (resid 15 and name Hd#) 5.0 5.0 2.5 !t715 - 0888 might be noise (22-2-02) !Lys18 - t616 !No NOE's !Lys18 - t716 !No NOE's !Lys18 - t816 !No NOE's !Pro19 - t255 assign (resid 19 and name Ha) (resid 22 and name Hb#) 3.0 3.0 1.5 !t339 - 1508 !Pro19 - t755 !assign (resid 19 and name Hd#) (resid 16 and name Hb#) 4.5 4.5 2.0 !t326 - 2912 Already in Pro19 - t855 !assign (resid 19 and name Hd#) (resid 16 and name Hb1) 4.5 4.5 1.0 !t326 - 2912 !assign (resid 19 and name Hd#) (resid 16 and name Hb2) 5.0 5.0 0.0 !t426 - 2802 assign (resid 19 and name Hd#) (resid 18 and name Ha) 5.0 5.0 1.0 !t216 - 4132 assign (resid 19 and name Hd#) (resid 18 and name Hb#) 3.0 3.0 2.0 !t416 - 1934 !assign (resid 19 and name Hd#) (resid 18 and name Hb1) 3.5 3.5 1.0 !t316 - 2003 !assign (resid 19 and name Hd#) (resid 18 and name Hb2) 3.0 3.0 1.0 !t416 - 1934 assign (resid 19 and name Hd#) (resid 18 and name Hg#) 4.5 4.5 2.0 !t716 - 1426 !Pro19 - t855 assign (resid 19 and name Hd#) (resid 16 and name Hb1) 4.0 4.0 1.0 !t326 - 2912 assign (resid 19 and name Hd#) (resid 16 and name Hb2) 4.5 4.5 1.0 !t426 - 2802 !assign (resid 19 and name Hd#) (resid 18 and name Hb#) 4.0 4.0 2.0 !t426 - 1932 Already in Pro19 - t755 !assign (resid 19 and name Hd#) (resid 18 and name Hb1) 4.5 4.5 1.0 !t326 - 2002 !assign (resid 19 and name Hd#) (resid 18 and name Hb2) 4.0 4.0 1.0 !t426 - 1932 !Cys20 - t147 assign (resid 20 and name Hn) (resid 19 and name Ha) 4.5 4.5 0.0 !t255 - 4641 assign (resid 20 and name Hn) (resid 18 and name Ha) 4.5 4.5 0.0 !t116 - 4130 assign (resid 20 and name Hn) (resid 17 and name Ha) 4.5 4.5 0.0 !t109a- 3898 assign (resid 20 and name Hn) (resid 19 and name Hb2) 4.0 4.0 0.0 !t255 - 2162 other HB NOE from t255, has overlap with HB from t147 assign (resid 20 and name Hn) (resid 19 and name Hg#) 3.5 3.5 1.0 !t255 - 2272 assign (resid 20 and name Hn) (resid 19 and name Hd#) 3.5 3.5 1.0 !t255 - 3976 !assign (resid 20 and name Hn) (resid 19 and name Hd1) 3.5 3.5 0.0 !t255 - 3976 !assign (resid 20 and name Hn) (resid 19 and name Hd2) 4.5 4.5 0.0 !t255 - 3589 !assign (resid 20 and name Hn) (resid ?? and name H?) 4.5 4.5 0.0 !t??? - 1148 UNASSIGNED NOE, maybe to HG t119 !Cys20 - t247 assign (resid 20 and name Ha) (resid 23 and name Hb1) 4.0 4.0 0.0 !t333 - 3953 assign (resid 20 and name Ha) (resid 23 and name Hb2) 3.5 3.5 0.0 !t433 - 3441 !Val21 - t119 assign (resid 21 and name Hn) (resid 20 and name Hn) 2.8 2.8 0.0 !t147 - 7205 !assign (resid 21 and name Hn) (resid 20 and name Ha) 3.5 3.5 0.0 !t147 - 4484 not in 150 250 assign (resid 21 and name Hn) (resid 20 and name Hb#) 3.0 3.0 1.0 !t147 - 2539 B's in t147 degenarate assign (resid 21 and name Hn) (resid 18 and name Ha) 4.0 4.0 0.0 !t116 - 4128 !assign (resid 21 and name Hn) (resid 17 and name Ha) 4.0 4.0 0.0 !t109a- 3898 not in 150 250 !Val21 - t219 assign (resid 21 and name Ha) (resid 22 and name Hn) 4.5 4.5 0.0 !t139 - 7611 assign (resid 21 and name Ha) (resid 32 and name Ha#) 4.5 4.5 1.0 !t323 - 3674 assign (resid 21 and name Ha) (resid 31 and name Ha) 4.5 4.5 0.0 !t422 - 4864 !Val21 - t319 !Val21 - t419 assign (resid 21 and name Hg2#) (resid 18 and name Ha) 3.0 3.0 1.5 !t216 - 4128 assign (resid 21 and name Hg2#) (resid 18 and name Hb#) 4.0 4.0 1.5 !t416 - 1931 !Val21 - t519 assign (resid 21 and name Hg1#) (resid 22 and name Ha) 4.0 4.0 1.5 !t239 - 4117 assign (resid 21 and name Hg1#) (resid 25 and name Hd#) 3.5 3.5 2.5 !t404 - 1695 assign (resid 21 and name Hg1#) (resid 25 and name Hg#) 4.0 4.0 2.5 !t504 - 1587 !assign (resid 21 and name Hg#1) (resid 25 and name Hg1) 4.0 4.0 1.5 !t504 - 1587 !assign (resid 21 and name Hg#1) (resid 25 and name Hg2) 4.5 4.5 1.5 !t604 - 1451 !Ala22 - t139 assign (resid 22 and name Hn) (resid 21 and name Hn) 3.5 3.5 0.0 !t119 - 8457 assign (resid 22 and name Hn) (resid 21 and name Hb) 2.8 2.8 0.0 !t119 - 2237 assign (resid 22 and name Hn) (resid 21 and name Hg2#) 4.0 4.0 1.5 !t119 - 1149 assign (resid 22 and name Hn) (resid 21 and name Hg1#) 4.5 4.5 1.5 !t119 - 1004 !assign (resid 22 and name Hn) (resid 20 and name Hn) 4.0 4.0 0.0 !t147 - 7205 not in 150 250 !Ala22 - t239 !Cys23 - t133 assign (resid 23 and name Hn) (resid 22 and name Hn) 3.5 3.5 0.0 !t139 - 7611 close to diagonal, might be bigger NOE assign (resid 23 and name Hn) (resid 22 and name Ha) 4.5 4.5 0.0 !t139 - 4104 assign (resid 23 and name Hn) (resid 22 and name Hb#) 2.8 2.8 1.5 !t139 - 1515 assign (resid 23 and name Hn) (resid 20 and name Ha) 3.5 3.5 0.0 !t147 - 4487 !assign (resid 23 and name Hn) (resid 29 and name Hd#) 4.5 4.5 2.0 !t151 - 7071 very weak NOE, might be noise! !assign (resid 23 and name Hn) (resid ?? and name H?) 4.0 4.0 0.0 !t??? - 6536 STRANGE UNASSIGNED NOE !Cys23 - t233 !Cys24 - t113 assign (resid 24 and name Hn) (resid 23 and name Hn) 3.0 3.0 0.0 !t133 - 7832 assign (resid 24 and name Hn) (resid 23 and name Ha) 4.5 4.5 0.0 !t133 - 4170 assign (resid 24 and name Hn) (resid 23 and name Hb1) 3.0 3.0 0.0 !t133 - 3952 assign (resid 24 and name Hn) (resid 23 and name Hb2) 3.5 3.5 0.0 !t133 - 3441 assign (resid 24 and name Hn) (resid 21 and name Ha) 4.0 4.0 0.0 !t119 - 3130 !Cys24 - t213 assign (resid 24 and name Ha) (resid 29 and name Hb2) 4.0 4.0 0.0 !t417 - 2845 assign (resid 24 and name Ha) (resid 27 and name Hb#) 2.8 2.8 1.5 !t342 - 1802 !Cys24 - t313 assign (resid 24 and name Hb1) (resid 25 and name Hn) 4.5 4.5 0.0 !t104 - 8990 assign (resid 24 and name Hb1) (resid 21 and name Ha) 4.0 4.0 0.0 !t219 - 3125 See 413 assign (resid 24 and name Hb1) (resid 29 and name Hb2) 3.0 3.0 0.0 !t417 - 2842 !assign (resid 24 and name Hb1) (resid 28 and name Hd#) 4.5 4.5 1.0 !t532 - 1724 Not sure about NOE, gives violations assign (resid 24 and name Hb1) (resid 21 and name Hg2#) 5.0 5.0 1.5 !t519 - 1150 assign (resid 24 and name Hb1) (resid 21 and name Hg1#) 5.0 5.0 1.5 !t519 - 1007 !Cys24 - t413 assign (resid 24 and name Hb2) (resid 25 and name Hn) 4.5 4.5 0.0 !t104 - 8990 See t313 assign (resid 24 and name Hb2) (resid 43 and name Ha) 4.5 4.5 0.0 !t207 - 5495 See t313 assign (resid 24 and name Hb2) (resid 21 and name Ha) 3.5 3.5 0.0 !t219 - 3125 assign (resid 24 and name Hb2) (resid 25 and name He#) 4.0 4.0 1.0 !t704 - 2972 Is this possible? assign (resid 24 and name Hb2) (resid 29 and name Hb2) 4.5 4.5 0.0 !t417 - 2842 !Lys25 - t104 assign (resid 25 and name Hn) (resid 24 and name Hn) 3.5 3.5 0.0 !t113 - 8657 assign (resid 25 and name Hn) (resid 22 and name Ha) 4.5 4.5 0.0 !t139 - 4106 expect 3.4 3.4 0.4 !assign (resid 25 and name Hn) (resid 21 and name Hn) 4.5 4.5 0.0 !t119 - 3127 Not in 150 250 !Lys25 - t204 assign (resid 25 and name Ha) (resid 29 and name Hb2) 4.5 4.5 0.0 !t417 - 2843 !Lys25 - t704 assign (resid 25 and name He#) (resid 21 and name Hg1#) 3.0 3.0 2.5 !t519 - 1002 !Lys26 - t131 assign (resid 26 and name Hn) (resid 25 and name Hn) 2.8 2.8 0.0 !t104 - 8994 assign (resid 26 and name Hn) (resid 25 and name Ha) 4.0 4.0 0.0 !t104 - 4549 assign (resid 26 and name Hn) (resid 25 and name Hb#) 2.8 2.8 1.0 !t104 - 1907 no other HB NOE (due to overlap?) !assign (resid 26 and name Hn) (resid 24 and name Hn) 4.0 4.0 0.0 !t113 - 8657 not in 150 250 !assign (resid 26 and name Hn) (resid 20 and name Ha) 4.0 4.0 0.0 !t147 - 4484 not in 150 250 !Lys26 - t231 !Ala27 - t142 assign (resid 27 and name Hn) (resid 26 and name Hn) 2.8 2.8 0.0 !t131 - 7861 assign (resid 27 and name Hn) (resid 26 and name Ha) 3.5 3.5 0.0 !t131 - 4177 assign (resid 27 and name Hn) (resid 26 and name Hb#) 3.5 3.5 1.0 !t131 - 2117 !assign (resid 27 and name Hn) (resid 26 and name Hb1) 3.5 3.5 0.0 !t131 - 2117 !assign (resid 27 and name Hn) (resid 26 and name Hb2) 3.5 3.5 0.0 !t131 - 2032 !assign (resid 27 and name Hn) (resid 25 and name Hn) 4.0 4.0 0.0 !t104 - 8992 not in 250 150 !assign (resid 27 and name Hn) (resid 25 and name Ha) 4.0 4.0 0.0 !t104 - 4552 not in 250 150 assign (resid 27 and name Hn) (resid 24 and name Ha) 4.5 4.5 0.0 !t113 - 4480 !assign (resid 27 and name Hn) (resid 23 and name Ha) 4.0 4.0 0.0 !t133 - 3951 not in 250 150 assign (resid 27 and name Hn) (resid 29 and name Hd#) 4.5 4.5 2.0 !t151 - 7081 !Ala27 - t242 !no NOE's in 250 mix D2O !Ala27 - t342 assign (resid 27 and name Hb#) (resid 8 and name Hd#) 3.0 3.0 2.5 !t856 - 3784 !assign (resid 27 and name Hb#) (resid 8 and name Hd1) 3.0 3.0 1.5 !t856 - 3784 !assign (resid 27 and name Hb#) (resid 8 and name Hd2) 3.5 3.5 1.5 !t756 - 4026 assign (resid 27 and name Hb#) (resid 8 and name Hg#) 3.0 3.0 2.5 !t356 - 2249 !Lys28 - t132 assign (resid 28 and name Hn) (resid 27 and name Hn) 2.8 2.8 0.0 !t142 - 7453 assign (resid 28 and name Hn) (resid 27 and name Ha) 3.5 3.5 0.0 !t142 - 4615 assign (resid 28 and name Hn) (resid 27 and name Hb#) 3.5 3.5 1.5 !t142 - 1797 assign (resid 28 and name Hn) (resid 25 and name Ha) 3.5 3.5 0.5 !t104 - 4552 Gave violations (30-1-02) !assign (resid 28 and name Hn) (resid ?? and name H?) 4.5 4.5 0.0 !t151 - 7081 "UNASSIGNED" NOE !Lys28 - t232 !Phe29 - t117 assign (resid 29 and name Hn) (resid 28 and name Hn) 2.8 2.8 0.0 !t132 - 7838 assign (resid 29 and name Hn) (resid 28 and name Ha) 3.0 3.0 0.0 !t132 - 3949 assign (resid 29 and name Hn) (resid 27 and name Hn) 4.5 4.5 0.0 !t142 - 7453 assign (resid 29 and name Hn) (resid 25 and name Ha) 3.5 3.5 0.0 !t104 - 4552 assign (resid 29 and name Hn) (resid 28 and name Hb1) 5.0 5.0 0.0 !t332 - 2153 assign (resid 29 and name Hn) (resid 28 and name Hb2) 5.0 5.0 0.0 !t432 - 1935 assign (resid 29 and name Hn) (resid 27 and name Hb#) 4.5 4.5 1.5 !t142 - 1799 !assign (resid 29 and name Hn) (resid ?? and name H?) 2.8 2.8 0.0 !t151 - 7081 "UNASSIGNED" NOE !Phe29 - t217 !Right on water also in D2O !Phe29 - t317 assign (resid 29 and name Hb1) (resid 24 and name Hb1) 3.5 3.5 0.0 !t313 - 2700 assign (resid 29 and name Hb1) (resid 24 and name Hb2) 4.5 4.5 0.0 !t413 - 2647 assign (resid 29 and name Hb1) (resid 43 and name Hb1) 3.0 3.0 0.0 !t307 - 2507 assign (resid 29 and name Hb1) (resid 43 and name Hb2) 4.0 4.0 0.0 !t407 - 1227 assign (resid 29 and name Hb1) (resid 45 and name Hb1) 4.5 4.5 0.0 !t410 - 1991 assign (resid 29 and name Hb1) (resid 45 and name Hb2) 5.0 5.0 0.0 !t310 - 2150 assign (resid 29 and name Hb1) (resid 27 and name Hb#) 5.0 5.0 1.5 !t342 - 1801 !Phe29 - t151 assign (resid 29 and name Hd#) (resid 44 and name Ha) 2.8 2.8 2.0 !t121 - 5639 assign (resid 29 and name Hd#) (resid 45 and name Ha) 4.0 4.0 2.0 !t110 - 4909 assign (resid 29 and name Hd#) (resid 24 and name Ha) 4.0 4.0 2.0 !t213 - 4469 assign (resid 29 and name Hd#) (resid 8 and name Hd#) 3.5 3.5 3.0 !t756 - 4031 Not sure about this NOE !assign (resid 29 and name Hd#) (resid 8 and name Hd1) 3.5 3.5 2.0 !t756 - 4031 !assign (resid 29 and name Hd#) (resid 8 and name Hd2) 4.0 4.0 2.0 !t856 - 3785 assign (resid 29 and name Hd#) (resid 24 and name Hb1) 4.5 4.5 2.0 !t313 - 2705 assign (resid 29 and name Hd#) (resid 45 and name He#) 3.5 3.5 3.0 !t910 - 2632 assign (resid 29 and name Hd#) (resid 43 and name Hb1) 3.0 3.0 2.0 !t307 - 2504 assign (resid 29 and name Hd#) (resid 43 and name Hb2) 4.0 4.0 2.0 !t407 - 1990 assign (resid 29 and name Hd#) (resid 8 and name Hg#) 4.0 4.0 3.0 !t356 - 2241 assign (resid 29 and name Hd#) (resid 45 and name Hb2) 4.0 4.0 2.0 !t310 - 2153 assign (resid 29 and name Hd#) (resid 45 and name Hg#) 2.3 2.0 3.0 !t510 - 1402 !assign (resid 29 and name Hd#) (resid 45 and name Hg2) 4.0 4.0 2.0 !t610 - 1191 assign (resid 29 and name Hd#) (resid 5 and name Hb#) 2.8 2.8 3.5 !t328 - 1232 assign (resid 29 and name Hd#) (resid 45 and name Hd#) 4.0 4.0 3.0 !t610 - 1093 !assign (resid 29 and name Hd#) (resid 45 and name Hd1) 4.0 4.0 2.0 !t810 - 1093 !assign (resid 29 and name Hd#) (resid 45 and name Hd2) 4.5 4.5 2.0 !t710 - 1315 !assign (resid 29 and name Hd#) (resid 44 and name Hg2#)4.0 4.0 3.5 !t421 - 1078 gives Violations, check later. !Phe - t146 assign (resid 29 and name He#) (resid 27 and name Hb#) 5.0 5.0 3.5 !t342 - 1805 assign (resid 29 and name He#) (resid 5 and name Hb#) 2.3 2.0 3.5 !t328 - 1233 !Ser30 - t124 !assign (resid 30 and name Hn) (resid 29 and name Hn) 4.0 4.0 0.0 !t117 - 8545 Could be Noise !assign (resid 30 and name Hn) (resid 29 and name Ha) 2.8 2.8 0.0 !t117 - 4672 overlap Ha(F29) with Ha(S30) assign (resid 30 and name Hn) (resid 29 and name Hb1) 2.8 2.8 0.0 !t117 - 3442 assign (resid 30 and name Hn) (resid 29 and name Hb2) 4.0 4.0 0.0 !t117 - 2843 assign (resid 30 and name Hn) (resid 45 and name Hb2) 3.0 3.0 0.0 !t110 - 2151 assign (resid 30 and name Hn) (resid 45 and name Hb1) 3.0 3.0 0.0 !t110 - 1987 assign (resid 30 and name Hn) (resid 29 and name Hd#) 4.0 4.0 2.0 !t151 - 7081 assign (resid 30 and name Hn) (resid 45 and name Ha) 3.5 3.5 0.0 !t210 - 4972 !Ser30 - t224 !No clear NOE's, even with 250 mixingtime in D2O !Asp31 - t122 assign (resid 31 and name Hn) (resid 30 and name Hn) 3.0 3.0 0.0 !t124 - 8273 or bigger assign (resid 31 and name Hn) (resid 30 and name Ha) 3.5 3.5 0.0 !t124 - 4677 assign (resid 31 and name Hn) (resid 30 and name Hb#) 3.5 3.5 1.0 !t124 - 4068 !assign (resid 31 and name Hn) (resid 30 and name Hb1) 3.5 3.5 0.0 !t124 - 4068 !assign (resid 31 and name Hn) (resid 30 and name Hb2) 4.0 4.0 0.0 !t124 - 4009 assign (resid 31 and name Hn) (resid 29 and name Hb1) 3.0 3.0 0.0 !t117 - 3422 assign (resid 31 and name Hn) (resid 29 and name Hb2) 4.5 4.5 0.0 !t117 - 2842 !Asp31 - t222 assign (resid 31 and name Ha) (resid 21 and name Hg1#) 3.5 3.5 1.5 !t419 - 1006 assign (resid 31 and name Ha) (resid 21 and name Hg2#) 4.0 4.0 1.5 !t419 - 1144 !Gly32 - t123 assign (resid 32 and name Hn) (resid 31 and name Hn) 4.5 4.5 0.0 !t122 - 8831 cannot be determined properly, is in diagonal assign (resid 32 and name Hn) (resid 31 and name Ha) 2.3 2.3 0.0 !t122 - 4873 assign (resid 32 and name Hn) (resid 31 and name Hb2) 4.0 4.0 0.0 !t122 - 2681 assign (resid 32 and name Hn) (resid 31 and name Hb1) 4.0 4.0 0.0 !t122 - 2467 assign (resid 32 and name Hn) (resid 21 and name Ha) 3.5 3.5 0.0 !t119 - 3126 assign (resid 32 and name Hn) (resid 21 and name Hg2#) 2.3 2.3 1.5 !t119 - 1147 assign (resid 32 and name Hn) (resid 21 and name Hg1#) 3.0 3.0 1.5 !t119 - 1005 !Gly32 - t223 assign (resid 32 and name Ha#) (resid 43 and name Ha) 2.8 2.8 1.0 !t207 - 5169 !Gly32 - t323 !His33 - t106 assign (resid 33 and name Hn) (resid 32 and name Hn) 4.5 4.5 0.0 !t123 - 8291 assign (resid 33 and name Hn) (resid 32 and name Ha#) 2.3 2.0 1.0 !t123 - 5179 !assign (resid 33 and name Hn) (resid 32 and name Ha2) 2.8 2.8 0.0 !t123 - 3679 assign (resid 33 and name Hn) (resid 42 and name Hb2) 4.5 4.5 0.0 !t511 - 1000 assign (resid 33 and name Hn) (resid 42 and name Hb1) 5.0 5.0 0.0 !t411 - 1074 !His33 - t206 assign (resid 33 and name Ha) (resid 17 and name Ha) 4.5 4.5 0.0 !t209a- 3899 assign (resid 33 and name Ha) (resid 17 and name Hb#) 4.0 4.0 1.0 !t309a- 1994 assign (resid 33 and name Ha) (resid 17 and name Hd#) 4.0 4.0 1.0 !t309a- 1757 assign (resid 33 and name Ha) (resid 17 and name Hg#) 3.5 3.5 1.0 !t309a- 1404 !His33 - t306 assign (resid 33 and name Hb1) (resid 34 and name Hn) 4.0 4.0 0.0 !t102 - 9109 was violating (16-2-02) was 3.5 3.5 0.0 !His33 - t406 assign (resid 33 and name Hb2) (resid 34 and name Hn) 3.5 3.5 0.0 !t102 - 9109 assign (resid 33 and name Hb2) (resid 32 and name Ha#) 4.5 4.5 1.0 !t223 - 5174 !His33 - t123a assign (resid 33 and name He1) (resid 42 and name Hb1) 3.0 3.0 0.0 !t411 - 1079 (100 %sure, 12 contourlines) assign (resid 33 and name He1) (resid 42 and name Hb2) 4.5 4.5 0.0 !t411 - 1000 !His33 - t152 assign (resid 33 and name Hd2) (resid 42 and name Hb1) 4.0 4.0 0.0 !t411 - 1078 assign (resid 33 and name Hd2) (resid 42 and name Hb2) 5.0 5.0 0.0 !t411 - 1000 !Cys34 - t102 assign (resid 34 and name Hn) (resid 33 and name Ha) 3.5 3.5 0.0 !t106 - 4584 !Cys34 - t202 assign (resid 34 and name Ha) (resid 41 and name Ha) 3.5 3.5 0.0 !t252a- 4491 !assign (resid 34 and name Ha) (resid 33 and name Hb2) 5.0 5.0 0.0 !t406 - 3117 is noise (22-2-02) !Cys34 - t302 assign (resid 34 and name Hb#) (resid 33 and name Hb2) 4.0 4.0 1.0 !t406 - 3119 could be 3.5 (22-2-02) !Cys34 - t402 assign (resid 34 and name Hb#) (resid 33 and name Ha) 4.5 4.5 1.0 !t206 - 4581 !assign (resid 34 and name Hb#) (resid 33 and name Hb2) 4.0 4.0 1.0 !t406 - 3119 Not clear, overlap !Ser35 - t103 assign (resid 35 and name Hn) (resid 34 and name Ha) 4.0 4.0 0.0 !t102 - 5248 !Ser35 - t203 !no NOE's, even to close to water in 250 mixingtime in D2O !Ser35 - t303 !assign (resid 35 and name Hb#) (resid 42 and name Hg) 5.0 5.0 1.0 !t311 - 1334 see t711 (bigger NOE) assign (resid 35 and name Hb#) (resid 42 and name Hb2) 5.0 5.0 1.0 !t511 - 1001 not an NOE, but noise? !assign (resid 35 and name Hb#) (resid 42 and name Hd#) 4.0 4.0 4.0 !t611 - 0686 See t403 Ser35 !Ser35 - t403 assign (resid 35 and name Hb#) (resid 40 and name Hn) 5.0 5.0 1.0 !t138 - 7617 assign (resid 35 and name Hb#) (resid 42 and name Hd#) 4.0 4.0 4.0 !t611 - 0684 !Lys36 - t108a assign (resid 36 and name Hn) (resid 35 and name Ha) 2.8 2.8 0.0 !t103 - 4657 !Lys36 - t208a assign (resid 36 and name Ha) (resid 35 and name Hb#) 4.0 4.0 1.0 !t403 - 3770 Other HB has overlap !Lys36 - t308a assign (resid 36 and name Hb#) (resid 35 and name Ha) 4.5 4.5 1.0 !t203 - 4657 !Lys36 - t408a assign (resid 36 and name Hd#) (resid 39 and name Hd#) 5.0 5.0 2.0 !t840 - 3106 if gives violations, leave out !!assign (resid 36 and name Hd#) (resid 13 and name Hb) 4.5 4.5 1.0 !t320 - 2086 could be noise? not sure about peakshape similarity !Lys36 - t508a assign (resid 36 and name Hg#) (resid 39 and name Hb#) 4.5 4.5 2.0 !t340 - 2183 assign (resid 36 and name Hg#) (resid 37 and name Hb) 4.5 4.5 1.0 !t329a- 1987 Not sure if this is a NOE assign (resid 36 and name Hg#) (resid 37 and name Hg1#) 4.5 4.5 2.0 !t629a- 1232 !!assign (resid 36 and name Hg#) (resid 42 and name Hb2)4.5 4.5 1.0 !t511 - 0996 Not sure if it is an NOE !Lys36 - t608a !No NOE's !Ile37 - t129a assign (resid 37 and name Hn) (resid 36 and name Hn) 4.0 4.0 0.0 !t108a- 8756 assign (resid 37 and name Hn) (resid 36 and name Ha) 4.0 4.0 0.0 !t108a- 4162 assign (resid 37 and name Hn) (resid 36 and name Hb#) 3.5 3.5 1.0 !t108a- 1905 !Ile37 - t229a !too many towers !Ile37 - t329a !Too many towers !Ile37 - t429a !No NOE's !Ile37 - t529a !No NOE's !Ile37 - t629a !No NOE's !Ile37 - t729a !No NOE's !Leu38 - t125 assign (resid 38 and name Hn) (resid 37 and name Hn) 4.0 4.0 0.0 !t129a- 8178 assign (resid 38 and name Hn) (resid 37 and name Ha) 4.0 4.0 0.0 !t229a- 3949 assign (resid 38 and name Hn) (resid 37 and name Hb) 4.0 4.0 0.0 !t129a- 1987 overlap with NOE's of t124 and t126 !Leu38 - t225 !No NOE's !Leu38 - t325 assign (resid 38 and name Hb1) (resid 35 and name Hb#) 5.0 5.0 1.0 !t403 - 3770 assign (resid 38 and name Hb1) (resid 39 and name Hb#) 5.0 5.0 1.0 !t340 - 2171 !Leu38 - t425 !assign (resid 38 and name Hg) (resid 42 and name Hb1) 4.5 4.5 0.0 !t411 - 1075 NOT SURE ABOUT NOE CONNECTION !assign (resid 38 and name Hg) (resid 42 and name Hd#) 5.0 5.0 3.0 !t611 - 0682 NOT SURE ABOUT NOE CONNECTION !assign (resid 38 and name Hg) (resid 42 and name Hd1) 5.0 5.0 1.5 !t611 - 0682 NOT SURE ABOUT NOE CONNECTION !assign (resid 38 and name Hg) (resid 42 and name Hd2) 5.0 5.0 1.5 !t711 - 0640 NOT SURE ABOUT NOE CONNECTION !Leu38 - t525 !assign (resid 38 and name Hb2) (resid 42 and name Hb2) 4.5 4.5 0.0 !t511 - 0997 NOT SURE ABOUT NOE CONNECTION gives violations assign (resid 38 and name Hb2) (resid 40 and name Hd#) 4.5 4.5 1.0 !t338 - 3222 assign (resid 38 and name Hb2) (resid 40 and name He) 4.5 4.5 0.0 !t148 - 7170 assign (resid 38 and name Hb2) (resid 40 and name Hn) 4.5 4.5 0.0 !t138 - 7633 !assign (resid 38 and name Hb2) (resid 40 and name Hd#) 4.5 4.5 1.0 !t438 - 3120 !Leu38 - t625 !No NOE's !Leu38 - t725 !No NOE's !Arg39 - t140 assign (resid 39 and name Hn) (resid 38 and name Hn) 4.0 4.0 0.0 !t125 - 8256 assign (resid 39 and name Hn) (resid 38 and name Ha) 5.0 5.0 0.0 !t125 - 8256 Unable to determine NOE size, overlap with own HA assign (resid 39 and name Hn) (resid 38 and name Hg) 4.5 4.5 0.0 !t125 - 1509 NOE has overlap, unable to determine size !Arg39 - t240 ! No NOE's even in D2O !Arg39 - t340 assign (resid 39 and name Hb#) (resid 13 and name Hg1#) 3.5 3.5 2.5 !t520 - 0992 assign (resid 39 and name Hb#) (resid 13 and name Hg2#) 4.0 4.0 2.5 !t420 - 1053 assign (resid 39 and name Hb#) (resid 37 and name Hg2#) 5.0 5.0 2.5 !t429a- 0906 Not sure about NOE !Arg39 - t440 !No NOE's !Arg39 - t540 assign (resid 39 and name Hg#) (resid 13 and name Hg1#) 3.5 3.5 2.5 !t520 - 0989 !Arg39 - t640 !No NOE's !Arg39 - t740 assign (resid 39 and name Hd#) (resid 13 and name Hg1#) 4.5 4.5 2.5 !t520 - 0989 See t840 !Arg39 - t840 assign (resid 39 and name Hd#) (resid 37 and name Ha) 5.0 5.0 1.0 !t229a- 3949 assign (resid 39 and name Hd#) (resid 13 and name Hg1#) 4.0 4.0 2.5 !t520 - 0987 !Arg39 - t150 !assign (resid 39 and name He) (resid 16 and name Hd2#) 4.0 4.0 1.0 !t135 - 7759 Not sure about NOE assign (resid 39 and name He) (resid 13 and name Hg1#) 4.5 4.5 1.5 !t520 - 0983 !Arg40 - t138 assign (resid 40 and name Hn) (resid 39 and name Hn) 4.5 4.5 0.0 !t140 - 7588 NOE size cannot be determined! assign (resid 40 and name Hn) (resid 39 and name Ha) 3.5 3.5 0.0 !t140 - 4254 assign (resid 40 and name Hn) (resid 35 and name Hn) 4.5 4.5 0.0 !t103 - 9075 !Arg40 - t238 !No NOE's too close to water, even in D2O !Arg40 - t538 assign (resid 40 and name Hg#) (resid 38 and name Hd#) 4.5 4.5 4.0 !t725 - 0887 could be noise !Arg40 - t438 assign (resid 40 and name Hd#) (resid 38 and name Hd#) 5.0 5.0 4.0 !t725 - 0881 !Arg40 - t738 assign (resid 40 and name Hb#) (resid 38 and name Hd#) 4.0 4.0 4.0 !t725 - 0881 !Arg40 - t148 assign (resid 40 and name He) (resid 37 and name Hd#) 5.0 5.0 1.5 !t129a- 0899 Not 100% sure! !Cys41 - t152a assign (resid 41 and name Hn) (resid 40 and name Ha) 3.0 3.0 0.5 !t138 - 4659 strange peak (5-2-02) assign (resid 41 and name Hn) (resid 40 and name Hg#) 3.5 3.5 1.0 !t238 - 1873 assign (resid 41 and name Hn) (resid 40 and name Hb#) 4.5 4.5 1.0 !t238 - 1450 !Leu42 - t111 assign (resid 42 and name Hn) (resid 41 and name Ha) 2.3 2.0 0.0 !t252a- 4485 assign (resid 42 and name Hn) (resid 35 and name Ha) 5.0 5.0 0.0 !t203 - 4658 !Leu42 - t211 !assign (resid 42 and name Ha) (resid 15 and name Hg#) 5.0 5.0 1.0 !t415 - 1485 DISTANCE GIVES VIOLATIONS, check later. !Leu42 - t311 !assign (resid 42 and name Hg) (resid 41 and name Hb2) 4.5 4.5 0.0 !t452a- 0802 Might be noise !Leu42 - t611 assign (resid 42 and name Hd#) (resid 4 and name Hb#) 4.0 4.0 4.0 !t418 - 1673 assign (resid 42 and name Hd#) (resid 4 and name Hd#) 4.0 4.0 4.0 !t518 - 1605 !Leu42 - t711 assign (resid 42 and name Hg) (resid 35 and name Hb#) 4.5 4.5 1.0 !t403 - 3770 assign (resid 42 and name Hg) (resid 6 and name Hg#) 4.5 4.5 1.0 !t312 - 2420 !assign (resid 42 and name Hg) (resid 6 and name Hg1) 4.5 4.5 1.0 !t312 - 2420 !assign (resid 42 and name Hg) (resid 6 and name Hg2) 4.5 4.5 1.0 !t412 - 2349 !!assign (resid 42 and name Hg) (resid 17 and name Hb#) 4.5 4.5 1.0 !t409a- 1878 or to t538 ARG 40 assign (resid 42 and name Hg) (resid 4 and name Hb#) 4.5 4.5 1.0 !t418 - 1669 !assign (resid 42 and name Hg) (resid 4 and name Hd#) 4.5 4.5 1.0 !t518 - 1605 !!assign (resid 42 and name Hg) (resid 17 and name Hg#) 4.5 4.5 1.0 !t509a- 1464 or to t738 ARG 40 !Cys43 - t107 assign (resid 43 and name Hn) (resid 42 and name Ha) 2.3 2.0 0.0 !t111 - 4366 assign (resid 43 and name Hn) (resid 42 and name Hb1) 4.5 4.5 0.0 !t411 - 1073 assign (resid 43 and name Hn) (resid 42 and name Hb2) 5.0 5.0 0.0 !t511 - 0996 assign (resid 43 and name Hn) (resid 42 and name Hd#) 4.5 4.5 3.0 !t111 - 0686 assign (resid 43 and name Hn) (resid 42 and name Hg) 5.0 5.0 0.0 !t111 - 0641 assign (resid 43 and name Hn) (resid 4 and name Ha) 4.5 4.5 0.0 !t118 - 5630 !Cys43 - t207 assign (resid 43 and name Ha) (resid 33 and name Hn) 5.0 5.0 0.0 !t106 - 8831 assign (resid 43 and name Ha) (resid 44 and name Hg2#) 4.5 4.5 1.5 !t121 - 1077 !Cys43 - t307 !Cys43 - t407 assign (resid 43 and name Hb2) (resid 24 and name Hb1) 5.0 5.0 0.0 !t313 - 2696 !Thr44 - t121 assign (resid 44 and name Hn) (resid 43 and name Ha) 2.3 2.0 0.0 !t107 - 5497 assign (resid 44 and name Hn) (resid 43 and name Hb1) 3.5 3.5 0.0 !t107 - 2505 assign (resid 44 and name Hn) (resid 43 and name Hb2) 4.5 4.5 0.0 !t107 - 1222 assign (resid 44 and name Hn) (resid 29 and name Hd#) 4.5 4.5 2.0 !t151 - 7078 assign (resid 44 and name Hn) (resid 29 and name Hb1) 4.0 4.0 0.0 !t117 - 3422 assign (resid 44 and name Hn) (resid 29 and name Hb2) 4.5 4.5 0.0 !t117 - 2844 assign (resid 44 and name Hn) (resid 24 and name Hb1) 4.5 4.5 0.0 !t313 - 2687 !Thr44 - t221 assign (resid 44 and name Ha) (resid 3 and name Hn) 5.0 5.0 0.0 !t101 - 9312 assign (resid 44 and name Ha) (resid 2 and name Hg2#) 3.5 3.5 1.5 !t407a -1195 or to 610 (1-2-02)? !Thr44 - t321 assign (resid 44 and name Hb) (resid 2 and name Hg2#) 2.8 2.8 1.5 !t407a- 1194 (to 610 gives viol) !Lys45 - t110 assign (resid 45 and name Hn) (resid 44 and name Ha) 2.3 2.0 0.0 !t121 - 5641 assign (resid 45 and name Hn) (resid 44 and name Hb) 3.0 3.0 0.0 !t121 - 4143 assign (resid 45 and name Hn) (resid 44 and name Hg2#) 3.5 3.5 1.5 !t121 - 1076 !assign (resid 45 and name Hn) (resid 29 and name Hd#) 3.5 3.5 2.0 !t151 - 7080 assign (resid 45 and name Hn) (resid 3 and name Hb2) 4.5 4.5 0.0 !t401 - 2871 !Lys45 - t210 assign (resid 45 and name Ha) (resid 44 and name Ha) 4.5 4.5 0.0 !t221 - 5642 assign (resid 45 and name Ha) (resid 44 and name Hb) 4.5 4.5 0.0 !t321 - 4138 assign (resid 45 and name Ha) (resid 30 and name Hb#) 3.0 3.0 1.0 !t221 - 4072 assign (resid 45 and name Ha) (resid 46 and name Hg#) 4.0 4.0 1.0 !t508 - 2589 assign (resid 45 and name Ha) (resid 46 and name Hn) 4.5 4.5 0.0 !t108 - 8767 !Lys45 - t310 !Lys45 - t610 !assign (resid 45 and name Hg#) (resid 3 and name Hn) 3.0 3.0 1.0 !t101 - 9313 (1-2-02) removed (23-2-02) (31-1-02) !Glu46 - t108 assign (resid 46 and name Hn) (resid 45 and name Hb2) 3.5 3.5 0.0 !t110 - 2154 overlap with own HB assign (resid 46 and name Hn) (resid 45 and name Hb1) 4.5 4.5 0.0 !t110 - 1989 overlap with other NOE assign (resid 46 and name Hn) (resid 45 and name Hg#) 4.0 4.0 1.0 !t610 - 1191 from t107a (31-1-02)only 1 NOE of HG and overlap with HG of 107a assign (resid 46 and name Hn) (resid 3 and name Hn) 5.0 5.0 0.0 !t101 - 9313 !Glu46 - t208 assign (resid 46 and name Ha) (resid 2 and name Hg2#) 4.0 4.0 1.5 !t407a- 1192 !Glu46 - t308 assign (resid 46 and name Hb#) (resid 45 and name Hg#) 4.0 4.0 2.0 !t610 - 1195 to t407a? (1-2-02) assign (resid 46 and name Hb#) (resid 1 and name Hb#) 4.0 4.0 2.5 !t357 - 1582 !Glu46 - t408 !Cys47 - t114 assign (resid 47 and name Hn) (resid 46 and name Ha) 2.3 2.3 0.0 !t108 - 4862 assign (resid 47 and name Hn) (resid 2 and name Ha) 4.5 4.5 0.0 !t207a- 4910 assign (resid 47 and name Hn) (resid 46 and name Hb#) 4.0 4.0 1.0 !t108 - 2135 !assign (resid 47 and name Hn) (resid 46 and name Hb1) 4.0 4.0 0.0 !t108 - 2135 !assign (resid 47 and name Hn) (resid 46 and name Hb2) 4.5 4.5 0.0 !t108 - 2075 assign (resid 47 and name Hn) (resid 46 and name Hg#) 3.5 3.5 1.0 !t508 - 2583 only 1 NOE of Hg assign (resid 47 and name Hn) (resid 3 and name Hn) 4.5 4.5 0.0 !t101 - 9312 assign (resid 47 and name Hn) (resid 1 and name Ha) 4.5 1.0 0.0 !t357 - 1584 put in lower limit (21-2-02) !Cys47 - t214 assign (resid 47 and name Ha) (resid 3 and name Hb2) 4.5 4.5 0.7 !t401 - 2870 might be noise assign (resid 47 and name Ha) (resid 45 and name He#) 5.0 5.0 1.0 !t1010- 2739 !Cys47 - t314 assign (resid 47 and name Hb1) (resid 3 and name Hb2) 4.5 4.5 0.0 !t401 - 2870 assign (resid 47 and name Hb1) (resid 45 and name He#) 5.0 5.0 1.0 !t1010- 2744 assign (resid 47 and name Hb1) (resid 45 and name Hg#) 4.5 4.5 1.0 !t610 - 1193 !Cys47 - t414 !assign (resid 47 and name Hb2) (resid 46 and name Ha) 4.5 4.5 0.0 !t208 - 4863 overlap NOE, from 21 to 31? !assign (resid 47 and name Hb2) (resid 46 and name Hg#) 4.0 4.0 1.0 !t508 - 2583 overlap NOE, gives viol !-------------------------------------------------------------- !long range NOEs within the beta sheet !-------------------------------------------------------------- !Strand I - Strand III !-------------------------------------------------------------- !Thr2 - t107a !assign (resid 2 and name Ha) (resid 47 and name Hn) 4.0 4.0 0.0 !Cys47 - t114 !t207a- 4911 not sure might be to t210 !assign (resid 2 and name Ha) (resid 46 and name Ha) 2.3 2.3 0.2 !Glu46 - t108 in water region, is not there !Cys3 - t101 assign (resid 3 and name Hn) (resid 45 and name Hn) 4.0 4.0 0.0 !Lys45 - t110 Maybe smaller NOE expect 3.3 3.3 0.4 !Lys4 - t118 assign (resid 4 and name Ha) (resid 45 and name Hn) 3.5 3.5 0.4 !Lys45 - t110 overlap !Ala5 - t128 assign (resid 5 and name Hn) (resid 43 and name Hn) 3.3 3.3 0.4 !Cys43 - t107 assign (resid 5 and name Hn) (resid 44 and name Ha) 3.5 3.5 0.4 !Thr44 - t121 overlap !Glu6 - t112 assign (resid 6 and name Ha) (resid 43 and name Hn) 3.2 3.2 0.4 !Cys43 - t107 assign (resid 6 and name Ha) (resid 42 and name Ha) 2.3 2.3 0.2 !Leu42 - t111 maybe much smaller? but is close to diagonal and small because of fasing !Cys7 - t130 assign (resid 7 and name Hn) (resid 42 and name Ha) 3.2 3.2 0.4 !Leu42 - t111 !Strand II - Strand III !-------------------------------------------------------------- !Asp31 - t122 assign (resid 31 and name Hn) (resid 45 and name Ha) 4.5 4.5 0.0 !Lys45 - t110 expect 3.2 assign (resid 31 and name Hn) (resid 44 and name Hn) 3.3 3.3 0.4 !Thr44 - t121 !Gly32 - t123 assign (resid 32 and name Ha#) (resid 44 and name Hn) 3.2 3.2 1.4 !Thr44 - t121 IN 250 4.5 4.5 0.7, NOE in 400 bigger (3.5 3.5 0.5) !assign (resid 32 and name Ha#) (resid 43 and name Ha) 2.3 2.3 1.2 !Cys43 - t107 maybe NOE smaller, but close to water !His33 - t106 assign (resid 33 and name Hn) (resid 43 and name Ha) 3.2 3.2 0.4 !Cys43 - t107 NOE IN 250 a lot smaller (4.7 4.7 0.7) assign (resid 33 and name Hn) (resid 42 and name Hn) 4.0 4.0 0.5 !Leu42 - t111 expect 3.3 3.3 0.4 !Cys34 - t102 assign (resid 34 and name Ha) (resid 42 and name Hn) 4.5 4.5 0.0 !Leu42 - t111 expect 3.2 3.2 0.4
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