NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | position | program | type | subtype | subsubtype |
|
|
1963 |
1ba4   |
cing | recoord | dress | 1-original | 1 | XPLOR/CNS | distance | NOE | simple |
!! 50 intrares, 89 sequential, 11 (i,i+2), 41 (i,i+3), 14 (i,i+4) !! assign (resid 14 and name HA )(resid 15 and name HN ) 0.0 0.0 2.8 ! s assign (resid 14 and name HA )(resid 14 and name HN ) 0.0 0.0 4.2 ! w assign (resid 27 and name HA )(resid 27 and name HN ) 0.0 0.0 2.8 ! s assign (resid 27 and name HA )(resid 28 and name HN ) 0.0 0.0 3.4 ! m assign (resid 7 and name HA )(resid 7 and name HN ) 0.0 0.0 2.8 ! s partially overlapped assign (resid 7 and name HA )(resid 8 and name HN ) 0.0 0.0 2.8 ! s assign (resid 6 and name HN )(resid 6 and name HA ) 0.0 0.0 2.8 ! s assign (resid 6 and name HA )(resid 7 and name HN ) 0.0 0.0 2.8 ! s assign (resid 13 and name HA )(resid 13 and name HN ) 0.0 0.0 3.4 ! m assign (resid 13 and name HA )(resid 14 and name HN ) 0.0 0.0 3.4 ! m assign (resid 13 and name HA )(resid 13 and name HD2 ) 0.0 0.0 3.4 ! m assign (resid 4 and name HA )(resid 4 and name HN ) 0.0 0.0 3.4 ! m assign (resid 4 and name HA )(resid 5 and name HN ) 0.0 0.0 2.8 ! s assign (resid 4 and name HA )(resid 4 and name HD* ) 0.0 0.0 4.8 ! sa assign (resid 23 and name HA )(resid 23 and name HN ) 0.0 0.0 2.8 ! s assign (resid 23 and name HA )(resid 24 and name HN ) 0.0 0.0 3.4 ! m assign (resid 23 and name HA )(resid 26 and name HN ) 0.0 0.0 4.2 ! w ha-hn(i,i+3) assign (resid 26 and name HA )(resid 26 and name HN ) 0.0 0.0 2.8 ! s partially overlapped assign (resid 26 and name HA )(resid 27 and name HN ) 0.0 0.0 3.4 ! m partially overlapped, adjusted up assign (resid 10 and name HA )(resid 10 and name HD* ) 0.0 0.0 4.8 ! sa assign (resid 10 and name HA )(resid 10 and name HE* ) 0.0 0.0 7.0 ! vwa assign (resid 19 and name HA )(resid 19 and name HD* ) 0.0 0.0 4.8 ! sa assign (resid 19 and name HA )(resid 19 and name HE* ) 0.0 0.0 6.2 ! wa !assign (resid 19 and name HA )(resid 21 and name HN ) 0.0 0.0 4.2 ! w ha-hn(i,i+2) ? probably 26HA-25HN ha-hn(i,i+2) ? assign (resid 19 and name HA )(resid 20 and name HN ) 0.0 0.0 3.4 ! m partially overlapped, contours OKish assign (resid 8 and name HA )(resid 9 and name HN ) 0.0 0.0 2.8 ! s partially overlapped, contours OKish assign (resid 8 and name HA )(resid 8 and name HN ) 0.0 0.0 2.8 ! s partially overlapped assign (resid 20 and name HA )(resid 21 and name HN ) 0.0 0.0 4.2 ! w assign (resid 20 and name HA )(resid 20 and name HN ) 0.0 0.0 3.4 ! m assign (resid 20 and name HA )(resid 20 and name HE* ) 0.0 0.0 6.2 ! wa overlapped, contours a guess assign (resid 20 and name HA )(resid 20 and name HD* ) 0.0 0.0 4.8 ! sa assign (resid 2 and name HA )(resid 2 and name HN ) 0.0 0.0 3.4 ! m assign (resid 2 and name HA )(resid 3 and name HN ) 0.0 0.0 2.8 ! s assign (resid 35 and name HA )(resid 36 and name HN ) 0.0 0.0 3.4 ! s adjusted to medium assign (resid 35 and name HA )(resid 35 and name HN ) 0.0 0.0 3.4 ! m assign (resid 1 and name HA )(resid 2 and name HN ) 0.0 0.0 2.8 ! s assign (resid 3 and name HA )(resid 3 and name HN ) 0.0 0.0 3.4 ! m assign (resid 34 and name HA )(resid 37 and name HN ) 0.0 0.0 3.4 ! m ha-hn(i,i+3) assign (resid 34 and name HA )(resid 34 and name HN ) 0.0 0.0 2.8 ! s assign (resid 40 and name HA )(resid 40 and name HN ) 0.0 0.0 3.4 ! m assign (resid 17 and name HA )(resid 17 and name HN ) 0.0 0.0 3.4 ! m assign (resid 17 and name HA )(resid 18 and name HN ) 0.0 0.0 4.2 ! w strangely weak cross-peak assign (resid 17 and name HA )(resid 20 and name HN ) 0.0 0.0 3.4 ! m ha-hn(i,i+3) assign (resid 17 and name HA )(resid 21 and name HN ) 0.0 0.0 4.2 ! w ha-hn(i,i+4) ? assign (resid 39 and name HA )(resid 39 and name HN ) 0.0 0.0 2.8 ! s assign (resid 39 and name HA )(resid 40 and name HN ) 0.0 0.0 2.8 ! s assign (resid 16 and name HA )(resid 16 and name HN ) 0.0 0.0 3.4 ! m assign (resid 16 and name HA )(resid 17 and name HN ) 0.0 0.0 3.4 ! m assign (resid 5 and name HA )(resid 6 and name HN ) 0.0 0.0 2.8 ! s assign (resid 5 and name HA )(resid 5 and name HN ) 0.0 0.0 3.4 ! m assign (resid 22 and name HA )(resid 25 and name HN ) 0.0 0.0 3.4 ! m ha-hn(i,i+3) assign (resid 22 and name HA )(resid 22 and name HN ) 0.0 0.0 3.4 ! m assign (resid 17 and name HA )(resid 20 and name HD* ) 0.0 0.0 5.4 ! ma (i,i+3) assign (resid 16 and name HA )(resid 19 and name HD* ) 0.0 0.0 5.4 ! ma (i,i+3) assign (resid 38 and name HA* )(resid 38 and name HN ) 0.0 0.0 3.8 ! s glycine assign (resid 29 and name HA* )(resid 30 and name HN ) 0.0 0.0 3.8 ! s glycine !assign (resid 38 and name HA* )(resid 39 and name HN ) 0.0 0.0 3.8 ! s glycine assign (resid 28 and name HA )(resid 28 and name HN ) 0.0 0.0 2.8 ! s assign (resid 37 and name HA* )(resid 37 and name HN ) 0.0 0.0 3.8 ! sg glycine (degenerate) !assign (resid 38 and name HAu )(resid 38 and name HN ) 0.0 0.0 2.8 ! s glycine !assign (resid 38 and name HAu )(resid 39 and name HN ) 0.0 0.0 2.8 ! s overlapped, contours a guess assign (resid 25 and name HA* )(resid 25 and name HN ) 0.0 0.0 3.8 ! s glycine assign (resid 12 and name HA )(resid 13 and name HN ) 0.0 0.0 2.8 ! s assign (resid 9 and name HA* )(resid 9 and name HN ) 0.0 0.0 3.8 ! s glycine assign (resid 8 and name HB* )(resid 8 and name HN ) 0.0 0.0 5.4 ! mg assume no stereo !assign (resid 9 and name HAu )(resid 9 and name HN ) 0.0 0.0 2.8 ! s glycine assign (resid 9 and name HA* )(resid 10 and name HN ) 0.0 0.0 4.4 ! m overlapped and could have a bit of 9-12 assign (resid 21 and name HA )(resid 21 and name HN ) 0.0 0.0 2.8 ! s assign (resid 21 and name HA )(resid 22 and name HN ) 0.0 0.0 3.4 ! m overlapped and a bit bodgy assign (resid 33 and name HA* )(resid 33 and name HN ) 0.0 0.0 3.8 ! sg glycine (degenerate) assign (resid 33 and name HA* )(resid 34 and name HN ) 0.0 0.0 3.8 ! sg glycine (degenerate) assign (resid 12 and name HA )(resid 10 and name HD* ) 0.0 0.0 6.2 ! wa (i,i+2) assign (resid 12 and name HA )(resid 10 and name HE* ) 0.0 0.0 5.4 ! ma (i,i+2) !assign (resid 8 and name HBu )(resid 8 and name HN ) 0.0 0.0 4.4 ! mg assume no stereo assign (resid 29 and name HA* )(resid 29 and name HN ) 0.0 0.0 3.8 ! s glycine !assign (resid 29 and name HAu )(resid 30 and name HN ) 0.0 0.0 3.4 ! m glycine assign (resid 15 and name HA )(resid 15 and name HN ) 0.0 0.0 3.4 ! m assign (resid 15 and name HA )(resid 16 and name HN ) 0.0 0.0 3.4 ! m overlapped, contours a bit bodgy assign (resid 15 and name HA )(resid 18 and name HN ) 0.0 0.0 4.2 ! w ha-hn(i,i+3) assign (resid 31 and name HA )(resid 31 and name HN ) 0.0 0.0 2.8 ! s a bit overlapped assign (resid 31 and name HA )(resid 34 and name HN ) 0.0 0.0 3.4 ! m ha-hn(i,i+3) assign (resid 32 and name HA )(resid 33 and name HN ) 0.0 0.0 3.4 ! m assign (resid 32 and name HA )(resid 35 and name HN ) 0.0 0.0 3.4 ! m ha-hn(i,i+3) !assign (resid 25 and name HAu )(resid 25 and name HN ) 0.0 0.0 2.8 ! s glycine assign (resid 25 and name HA* )(resid 26 and name HN ) 0.0 0.0 4.4 ! m overlapped, contours a guess assign (resid 24 and name HA )(resid 25 and name HN ) 0.0 0.0 3.4 ! m assign (resid 24 and name HA )(resid 24 and name HN ) 0.0 0.0 3.4 ! m assign (resid 24 and name HA )(resid 27 and name HN ) 0.0 0.0 4.2 ! w ha-hn(i,i+3) assign (resid 18 and name HA )(resid 21 and name HN ) 0.0 0.0 4.2 ! w ha-hn(i,i+3) assign (resid 18 and name HA )(resid 22 and name HN ) 0.0 0.0 5.0 ! vw ha-hn(i,i+4) could be 18-20? assign (resid 18 and name HA )(resid 19 and name HN ) 0.0 0.0 4.2 ! w this is unusually weak assign (resid 18 and name HA )(resid 18 and name HN ) 0.0 0.0 3.4 ! m assign (resid 29 and name HN )(resid 30 and name HN ) 0.0 0.0 2.8 ! s assign (resid 28 and name HN )(resid 29 and name HN ) 0.0 0.0 3.4 ! m assign (resid 15 and name HN )(resid 16 and name HN ) 0.0 0.0 3.4 ! m assign (resid 14 and name HN )(resid 15 and name HN ) 0.0 0.0 4.2 ! w diagonalises assign (resid 2 and name HN )(resid 3 and name HN ) 0.0 0.0 4.2 ! w diagonalises assign (resid 24 and name HN )(resid 25 and name HN ) 0.0 0.0 2.8 ! s assign (resid 25 and name HN )(resid 26 and name HN ) 0.0 0.0 2.8 ! s assign (resid 23 and name HN )(resid 25 and name HN ) 0.0 0.0 4.2 ! w hard to tell from 21-23, could be a bit assign (resid 13 and name HN )(resid 14 and name HN ) 0.0 0.0 3.4 ! m assign (resid 12 and name HN )(resid 13 and name HN ) 0.0 0.0 4.2 ! w hard to diagonalise, contours a guess assign (resid 9 and name HN )(resid 10 and name HN ) 0.0 0.0 2.8 ! s overlapped, contours OKish assign (resid 6 and name HN )(resid 7 and name HN ) 0.0 0.0 3.4 ! m partially overlapped assign (resid 22 and name HN )(resid 23 and name HN ) 0.0 0.0 2.8 ! s assign (resid 22 and name HN )(resid 24 and name HN ) 0.0 0.0 4.2 ! w seems OK, but does not diagonalise changed to weak assign (resid 19 and name HN )(resid 20 and name HN ) 0.0 0.0 3.4 ! m overlapped but OK assign (resid 3 and name HN )(resid 4 and name HN ) 0.0 0.0 3.4 ! m assign (resid 16 and name HN )(resid 17 and name HN ) 0.0 0.0 3.4 ! m diagonalises perfectly assign (resid 5 and name HN )(resid 6 and name HN ) 0.0 0.0 3.4 ! m assign (resid 35 and name HN )(resid 36 and name HN ) 0.0 0.0 2.8 ! s o/l with 36-37, both must be strong assign (resid 36 and name HN )(resid 37 and name HN ) 0.0 0.0 2.8 ! s o/l with above, both must be strong assign (resid 33 and name HN )(resid 34 and name HN ) 0.0 0.0 2.8 ! s !assign (resid 5 and name HN )(resid 5 and name HE ) 0.0 0.0 4.2 ! w atom name OK? assign (resid 38 and name HN )(resid 39 and name HN ) 0.0 0.0 2.8 ! s close to diagonal, but OKish assign (resid 14 and name HN )(resid 14 and name HD2 ) 0.0 0.0 4.2 ! w assign (resid 4 and name HN )(resid 5 and name HN ) 0.0 0.0 3.4 ! m assign (resid 39 and name HN )(resid 40 and name HN ) 0.0 0.0 2.8 ! s assign (resid 34 and name HN )(resid 35 and name HN ) 0.0 0.0 2.8 ! s assign (resid 27 and name HN )(resid 27 and name HD2* ) 0.0 0.0 5.2 ! wg doesnt diagonalise well, but OK !assign (resid 27 and name HN )(resid 27 and name HD2d ) 0.0 0.0 5.2 ! wg assign (resid 18 and name HN )(resid 19 and name HN ) 0.0 0.0 3.4 ! m diagonalises poorly assign (resid 17 and name HN )(resid 18 and name HN ) 0.0 0.0 3.4 ! m broad, maybe overlapped with 28-28NH2 assign (resid 20 and name HD* )(resid 21 and name HN ) 0.0 0.0 5.4 ! ma does not diagonalise well assign (resid 20 and name HD* )(resid 20 and name HN ) 0.0 0.0 5.4 ! ma assign (resid 20 and name HE* )(resid 20 and name HN ) 0.0 0.0 6.2 ! wa assign (resid 4 and name HN )(resid 4 and name HD* ) 0.0 0.0 5.4 ! ma assign (resid 19 and name HN )(resid 19 and name HD* ) 0.0 0.0 5.4 ! ma assign (resid 10 and name HN )(resid 10 and name HD* ) 0.0 0.0 4.8 ! sa assign (resid 10 and name HN )(resid 10 and name HE* ) 0.0 0.0 7.0 ! vwa assign (resid 23 and name HA )(resid 26 and name HB* ) 0.0 0.0 5.2 ! wg ha-hb(i,i+3) assign (resid 17 and name HA )(resid 20 and name HB* ) 0.0 0.0 3.8 ! sg ha-hb(i,i+3) assign (resid 16 and name HA )(resid 19 and name HB* ) 0.0 0.0 4.4 ! mg ha-hb(i,i+3) assign (resid 12 and name HA )(resid 13 and name HB* ) 0.0 0.0 5.2 ! wg sequential a-b, seems OK, diagonalises assign (resid 20 and name HA )(resid 23 and name HB1 ) 0.0 0.0 3.4 ! m ha-hb(i,i+3) assign (resid 20 and name HA )(resid 23 and name HB2 ) 0.0 0.0 3.4 ! m ha-hb(i,i+3) assign (resid 19 and name HA )(resid 22 and name HG* ) 0.0 0.0 5.2 ! wg ha-hg(i,i+3) assume no stereo assign (resid 24 and name HA )(resid 27 and name HB1 ) 0.0 0.0 4.2 ! w ha-hb(i,i+3) assign (resid 24 and name HA )(resid 27 and name HB2 ) 0.0 0.0 4.2 ! w ha-hb(i,i+3) assign (resid 32 and name HA )(resid 35 and name HG* ) 0.0 0.0 5.2 ! wg ha-hg(i,i+3) assume no stereo assign (resid 19 and name HA )(resid 22 and name HB* ) 0.0 0.0 4.4 ! m ha-hb(i,i+3) !assign (resid 19 and name HA )(resid 22 and name HBu ) 0.0 0.0 3.4 ! m ha-hb(i,i+3) assign (resid 28 and name HA )(resid 31 and name HG11 ) 0.0 0.0 4.2 ! w a bit bodgy assign (resid 28 and name HA )(resid 31 and name HG2* ) 0.0 0.0 3.6 ! sm could be delta-Me, but vol of both is s assign (resid 28 and name HA )(resid 31 and name HD* ) 0.0 0.0 4.2 ! mm overlapped, contours a guess, see above assign (resid 21 and name HA )(resid 24 and name HG1* ) 0.0 0.0 4.2 ! mm ha-hg(i,i+3) assign (resid 21 and name HA )(resid 24 and name HG2* ) 0.0 0.0 3.6 ! sm ha-hg(i,i+3) assign (resid 33 and name HA* )(resid 36 and name HB ) 0.0 0.0 3.4 ! m ha-hb(i,i+3), contours a guess assign (resid 32 and name HA )(resid 35 and name HB* ) 0.0 0.0 4.4 ! m ha-hb(i,i+3) !assign (resid 32 and name HA )(resid 35 and name HBu ) 0.0 0.0 3.4 ! m ha-hb(i,i+3) assign (resid 21 and name HA )(resid 24 and name HB ) 0.0 0.0 2.8 ! s ha-hb(i,i+3) a bit overlapped assign (resid 29 and name HA* )(resid 32 and name HB ) 0.0 0.0 4.4 ! mg ha-hb(i,i+3), glycine assign (resid 31 and name HA )(resid 34 and name HB* ) 0.0 0.0 4.4 ! mg ha-hb(i,i+3) assign (resid 18 and name HA )(resid 21 and name HB* ) 0.0 0.0 3.6 ! sm ha-hb(i,i+3) assign (resid 15 and name HA )(resid 18 and name HG2* ) 0.0 0.0 5.3 ! sm ha-hg(i,i+3) assign (resid 33 and name HA* )(resid 36 and name HG2* ) 0.0 0.0 5.4 ! mg ha-hg(i,i+3) !assign (resid 20 and name HBd )(resid 21 and name HB* ) 0.0 0.0 5.0 ! wm b-b(i,i+1) assign (resid 25 and name HA* )(resid 28 and name HB* ) 0.0 0.0 7.0 ! vwg a bit bodgy assign (resid 27 and name HA )(resid 30 and name HB* ) 0.0 0.0 4.2 ! mm ha-hb(i,i+3) assign (resid 20 and name HD* )(resid 23 and name HB1 ) 0.0 0.0 6.2 ! wa i,i+3 assign (resid 20 and name HD* )(resid 23 and name HB2 ) 0.0 0.0 6.2 ! wa i,i+3 assign (resid 14 and name HD2 )(resid 13 and name HB* ) 0.0 0.0 6.2 ! wa assign (resid 15 and name HG* )(resid 19 and name HE* ) 0.0 0.0 7.2 ! wl i-i+4 assign (resid 15 and name HB* )(resid 19 and name HE* ) 0.0 0.0 7.2 ! wl i-i+4 assign (resid 15 and name HG* )(resid 19 and name HD* ) 0.0 0.0 7.2 ! wl assign (resid 15 and name HB* )(resid 19 and name HD* ) 0.0 0.0 8.0 ! vwl i,i+4 assign (resid 24 and name HB )(resid 20 and name HD* ) 0.0 0.0 6.2 ! wa assign (resid 16 and name HD* )(resid 20 and name HD* ) 0.0 0.0 7.2 ! wl i,i+4 assign (resid 21 and name HB* )(resid 20 and name HD* ) 0.0 0.0 6.4 ! ml assign (resid 2 and name HB* )(resid 4 and name HD* ) 0.0 0.0 7.2 ! wl i,i+2 assign (resid 19 and name HE* )(resid 18 and name HG1* ) 0.0 0.0 7.2 ! wl assign (resid 19 and name HD* )(resid 18 and name HG1* ) 0.0 0.0 6.4 ! ml !assign (resid 17 and name HDd )(resid 20 and name HD* ) 0.0 0.0 7.2 ! wl assign (resid 17 and name HD* )(resid 20 and name HD* ) 0.0 0.0 6.4 ! ml assign (resid 20 and name HD* )(resid 24 and name HG1* ) 0.0 0.0 6.4 ! ml assign (resid 20 and name HD* )(resid 24 and name HG2* ) 0.0 0.0 5.8 ! sl assign (resid 20 and name HE* )(resid 24 and name HG1* ) 0.0 0.0 8.0 ! vwl assign (resid 20 and name HE* )(resid 24 and name HG2* ) 0.0 0.0 6.4 ! ml assign (resid 16 and name HN )(resid 12 and name HG1* ) 0.0 0.0 5.8 ! vwm assign (resid 16 and name HN )(resid 12 and name HG2* ) 0.0 0.0 5.8 ! vwm !assign (resid 20 and name HN )(resid 18 and name HG1* ) 0.0 0.0 6.7 ! wm !assign (resid 1 and name HBd )(resid 2 and name HN ) 0.0 0.0 4.2 ! w hb-hn(i,i+1) assign (resid 1 and name HB* )(resid 2 and name HN ) 0.0 0.0 4.4 ! m hb-hn(i,i+1) assign (resid 20 and name HB* )(resid 21 and name HN ) 0.0 0.0 3.8 ! sg hb-hn(i,i+1) assign (resid 19 and name HB* )(resid 20 and name HN ) 0.0 0.0 4.4 ! mg hb-hn(i,i+1) partially overlapped but O assign (resid 13 and name HB* )(resid 14 and name HN ) 0.0 0.0 5.2 ! wg hb-hn(i,i+1) assign (resid 4 and name HB* )(resid 5 and name HN ) 0.0 0.0 4.4 ! m hb-hn(i,i+1) !assign (resid 4 and name HBu )(resid 5 and name HN ) 0.0 0.0 4.2 ! w hb-hn(i,i+1) assign (resid 7 and name HB2 )(resid 8 and name HN ) 0.0 0.0 4.2 ! w hb-hn(i,i+1) assign (resid 7 and name HB1 )(resid 8 and name HN ) 0.0 0.0 5.0 ! vw hb-hn(i,i+1) assign (resid 23 and name HB1 )(resid 24 and name HN ) 0.0 0.0 3.4 ! m hb-hn(i,i+1) assign (resid 23 and name HB2 )(resid 24 and name HN ) 0.0 0.0 4.2 ! w hb-hn(i,i+1) assign (resid 22 and name HG* )(resid 23 and name HN ) 0.0 0.0 5.2 ! wg hb-hn(i,i+1), assume no stereo !assign (resid 22 and name HGu )(resid 23 and name HN ) 0.0 0.0 6.0 ! vwg hb-hn(i,i+1), assume no stereo, see abo assign (resid 35 and name HG* )(resid 36 and name HN ) 0.0 0.0 5.2 ! wg hg-hn(i,i+1), assume no stereo, no part assign (resid 28 and name HB* )(resid 29 and name HN ) 0.0 0.0 4.4 ! m hb-hn(i,i+1) !assign (resid 28 and name HBu )(resid 29 and name HN ) 0.0 0.0 3.4 ! m hb-hn(i,i+1) assign (resid 24 and name HB )(resid 25 and name HN ) 0.0 0.0 2.8 ! s hb-hn(i,i+1) assign (resid 24 and name HG1* )(resid 25 and name HN ) 0.0 0.0 4.2 ! mm hg-hn(i,i+1) valine methyl assign (resid 24 and name HG2* )(resid 25 and name HN ) 0.0 0.0 4.2 ! mm hg-hb(i,i+1) valine methyl assign (resid 12 and name HB )(resid 13 and name HN ) 0.0 0.0 3.4 ! m hb-hn(i,i+1) assign (resid 12 and name HG1* )(resid 13 and name HN ) 0.0 0.0 4.2 ! mm hg-hn(i,i+1) valine methyl assign (resid 12 and name HG2* )(resid 13 and name HN ) 0.0 0.0 4.2 ! mm hg-hn(i,i+1) valine methyl assign (resid 21 and name HB* )(resid 22 and name HN ) 0.0 0.0 3.6 ! sm hb-hn(i,i+1) assign (resid 2 and name HB* )(resid 3 and name HN ) 0.0 0.0 4.2 ! mm hb-hn(i,i+1) assign (resid 5 and name HB* )(resid 6 and name HN ) 0.0 0.0 5.2 ! wg hb-hn(i,i+1) assume no stereo !assign (resid 5 and name HBu )(resid 6 and name HN ) 0.0 0.0 6.0 ! vwg hb-hn(i,i+1) assume no stereo, see abov assign (resid 22 and name HB* )(resid 23 and name HN ) 0.0 0.0 4.4 ! mg hb-hn(i,i+1), other of pair overlapped, assign (resid 32 and name HB )(resid 33 and name HN ) 0.0 0.0 2.8 ! s hb-hn(i,i+1) assign (resid 32 and name HG11)(resid 33 and name HN ) 0.0 0.0 4.2 ! w hg-hn(i,i+1), assume HG11 assign (resid 31 and name HB )(resid 32 and name HN ) 0.0 0.0 2.8 ! s hb-hn(i,i+1) assign (resid 34 and name HB* )(resid 35 and name HN ) 0.0 0.0 4.4 ! mg hb-hn(i,i+1), assume no stereo, partner assign (resid 16 and name HB* )(resid 17 and name HN ) 0.0 0.0 5.2 ! wg hb-hn(i,i+1), assume no stereo assign (resid 17 and name HB* )(resid 18 and name HN ) 0.0 0.0 5.2 ! wg hb-hn(i,i+1), assume no stereo assign (resid 38 and name HN )(resid 40 and name HN ) 0.0 0.0 4.2 ! w hn-hn(i,i+2) assign (resid 18 and name HN )(resid 20 and name HN ) 0.0 0.0 4.2 ! w hn-hn(i,i+2) assign (resid 19 and name HN )(resid 21 and name HN ) 0.0 0.0 4.2 ! w hn-hn(i,i+1) assign (resid 27 and name HD2*)(resid 27 and name HA ) 0.0 0.0 5.2 ! wg assume no stereo assign (resid 27 and name HD2*)(resid 26 and name HB* ) 0.0 0.0 7.2 ! wl assume no stereo on either end assign (resid 14 and name HE1 )(resid 13 and name HB* ) 0.0 0.0 6.0 ! vwg seems OK !assign (resid 11 and name HA )(resid 12 and name HB ) 0.0 0.0 5.0 ! vw added (2 contours) assign (resid 14 and name HB1 )(resid 17 and name HB* ) 0.0 0.0 6.0 ! vw i,i+3 Assume no stereo for 17B assign (resid 14 and name HB2 )(resid 17 and name HB* ) 0.0 0.0 5.2 ! vw i,i+3 Assume no stereo for 17B assign (resid 10 and name HD* )(resid 12 and name HG1* ) 0.0 0.0 7.2 ! wl to one methyl only. assign (resid 10 and name HE* )(resid 12 and name HG1* ) 0.0 0.0 7.2 ! wl assign (resid 10 and name HE* )(resid 12 and name HG2* ) 0.0 0.0 8.0 ! vwl
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