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 |
|
|
512628 |
2lb9   |
15717 | cing | 1-original | 9 | XPLOR/CNS | distance | NOE | ambi |
assign (resid 31 and (name HB1 or name HB2 )) (resid 32 and name HN ) 4.2 1.7 1.7 assign (resid 31 and (name HB2 or name HB1 )) (resid 32 and name HN ) 3.9 1.6 1.6 assign (resid 31 and (name HD1# or name HD2# )) (resid 32 and name HN ) 4.8 1.9 1.9 assign (resid 31 and (name HD2# or name HD1# )) (resid 32 and name HN ) 4.3 1.7 1.7 assign (resid 31 and name HA ) (resid 33 and name HN ) 4.2 1.7 1.7 assign (resid 31 and name HA ) (resid 34 and name HN ) 3.3 1.3 1.3 assign (resid 31 and (name HD1# or name HD2# )) (resid 198 and name HN ) 3.2 1.3 1.3 assign (resid 32 and name HA ) (resid 32 and name HN ) 3.5 1.4 1.4 assign (resid 32 and (name HB2 or name HB1 )) (resid 32 and name HN ) 3.0 1.2 1.2 assign (resid 32 and name HA ) (resid 33 and name HN ) 3.4 1.4 1.4 assign (resid 32 and (name HB2 or name HB1 )) (resid 33 and name HN ) 3.0 1.2 1.2 assign (resid 32 and name HN ) (resid 33 and (name HB1 or name HB2 )) 4.2 1.7 1.7 assign (resid 32 and name HN ) (resid 33 and name HN ) 3.4 1.3 1.3 assign (resid 32 and name HA ) (resid 34 and name HN ) 3.8 1.5 1.5 assign (resid 32 and (name HB2 or name HB1 )) (resid 34 and name HN ) 4.5 1.8 1.8 assign (resid 32 and name HN ) (resid 34 and name HB ) 4.4 1.8 1.8 assign (resid 32 and name HA ) (resid 35 and name HN ) 3.6 1.4 1.4 assign (resid 33 and name HA ) (resid 33 and name HN ) 3.1 1.2 1.2 assign (resid 33 and (name HB1 or name HB2 )) (resid 33 and name HN ) 2.7 1.1 1.1 assign (resid 33 and name HE21 ) (resid 33 and (name HG1 or name HG2 )) 2.8 1.1 1.1 assign (resid 33 and (name HG1 or name HG2 )) (resid 33 and name HN ) 2.8 1.1 1.1 assign (resid 33 and name HA ) (resid 34 and name HN ) 3.6 1.5 1.5 assign (resid 33 and (name HB1 or name HB2 )) (resid 34 and name HN ) 3.2 1.3 1.3 assign (resid 33 and (name HG1 or name HG2 )) (resid 34 and name HN ) 3.5 1.4 1.4 assign (resid 33 and name HN ) (resid 34 and name HB ) 3.2 1.3 1.3 assign (resid 33 and name HN ) (resid 34 and (name HG2# or name HD1# )) 3.8 1.5 1.5 assign (resid 33 and name HN ) (resid 34 and name HN ) 3.0 1.2 1.2 assign (resid 33 and name HA ) (resid 35 and name HN ) 4.2 1.7 1.7 assign (resid 33 and name HN ) (resid 35 and name HN ) 4.5 1.8 1.8 assign (resid 33 and name HA ) (resid 36 and name HN ) 2.7 1.1 1.1 assign (resid 34 and name HA ) (resid 34 and name HN ) 3.1 1.3 1.3 assign (resid 34 and name HB ) (resid 34 and name HN ) 2.7 1.1 1.1 assign (resid 34 and (name HG2# or name HD1# )) (resid 34 and name HN ) 2.5 1.0 1.0 assign (resid 34 and (name HG2# or name HD1# )) (resid 35 and name HN ) 2.6 1.1 1.1 assign (resid 34 and name HN ) (resid 35 and name HG ) 3.0 1.2 1.2 assign (resid 34 and name HN ) (resid 35 and name HN ) 3.2 1.3 1.3 assign (resid 34 and name HA ) (resid 37 and name HN ) 3.3 1.3 1.3 assign (resid 34 and (name HG2# or name HD1# )) (resid 37 and name HN ) 3.0 1.2 1.2 assign (resid 34 and (name HG2# or name HD1# )) (resid 38 and name HN ) 2.8 1.1 1.1 assign (resid 35 and name HA ) (resid 35 and name HN ) 3.3 1.3 1.3 assign (resid 35 and (name HB1 or name HB2 )) (resid 35 and name HN ) 2.7 1.1 1.1 assign (resid 35 and name HG ) (resid 35 and name HN ) 2.9 1.2 1.2 assign (resid 35 and name HA ) (resid 36 and name HN ) 3.4 1.4 1.4 assign (resid 35 and name HG ) (resid 36 and name HN ) 3.0 1.2 1.2 assign (resid 35 and name HN ) (resid 36 and name HN ) 3.0 1.2 1.2 assign (resid 35 and (name HB1 or name HB2 )) (resid 37 and name HN ) 3.2 1.3 1.3 assign (resid 35 and name HN ) (resid 37 and name HN ) 4.1 1.6 1.6 assign (resid 35 and name HA ) (resid 38 and name HN ) 3.1 1.2 1.2 assign (resid 35 and name HN ) (resid 66 and name HB# ) 4.1 1.6 1.6 assign (resid 35 and (name HD2# or name HD1# )) (resid 195 and name HN ) 3.0 1.2 1.2 assign (resid 36 and (name HB1 or name HB2 )) (resid 36 and name HN ) 2.1 0.9 0.9 assign (resid 36 and (name HD1 or name HD2 )) (resid 36 and name HN ) 4.0 1.6 1.6 assign (resid 36 and (name HD2 or name HD1 )) (resid 36 and name HN ) 4.0 1.6 1.6 assign (resid 36 and (name HG1 or name HG2 )) (resid 36 and name HN ) 2.7 1.1 1.1 assign (resid 36 and name HA ) (resid 37 and name HN ) 3.1 1.2 1.2 assign (resid 36 and (name HB1 or name HB2 )) (resid 37 and name HN ) 2.4 0.9 0.9 assign (resid 36 and (name HG1 or name HG2 )) (resid 37 and name HN ) 3.3 1.3 1.3 assign (resid 36 and name HA ) (resid 38 and name HN ) 4.0 1.6 1.6 assign (resid 36 and name HN ) (resid 38 and name HN ) 4.2 1.7 1.7 assign (resid 36 and name HA ) (resid 39 and name HN ) 3.4 1.4 1.4 assign (resid 36 and name HN ) (resid 66 and name HB# ) 2.8 1.1 1.1 assign (resid 36 and (name HG1 or name HG2 )) (resid 67 and name HN ) 3.4 1.4 1.4 assign (resid 37 and name HA ) (resid 37 and name HN ) 2.5 1.0 1.0 assign (resid 37 and name HB# ) (resid 37 and name HN ) 2.2 0.9 0.9 assign (resid 37 and name HA ) (resid 38 and name HN ) 2.7 1.1 1.1 assign (resid 37 and name HB# ) (resid 38 and name HN ) 2.6 1.1 1.1 assign (resid 37 and name HN ) (resid 38 and name HN ) 2.8 1.1 1.1 assign (resid 37 and name HB# ) (resid 39 and name HN ) 3.6 1.4 1.4 assign (resid 37 and name HN ) (resid 39 and (name HG1# or name HG2# )) 3.5 1.4 1.4 assign (resid 37 and name HA ) (resid 40 and name HN ) 3.3 1.3 1.3 assign (resid 37 and name HB# ) (resid 40 and name HN ) 4.0 1.6 1.6 assign (resid 37 and name HN ) (resid 40 and name HN ) 4.4 1.8 1.8 assign (resid 38 and name HA ) (resid 38 and name HN ) 3.1 1.2 1.2 assign (resid 38 and name HG2# ) (resid 38 and name HN ) 2.5 1.0 1.0 assign (resid 38 and name HB ) (resid 39 and name HN ) 2.9 1.2 1.2 assign (resid 38 and name HN ) (resid 39 and name HB ) 3.5 1.4 1.4 assign (resid 38 and name HN ) (resid 39 and (name HG1# or name HG2# )) 3.3 1.3 1.3 assign (resid 38 and name HN ) (resid 39 and name HN ) 2.6 1.1 1.1 assign (resid 38 and name HN ) (resid 40 and name HN ) 4.2 1.7 1.7 assign (resid 38 and name HA ) (resid 41 and name HN ) 3.4 1.4 1.4 assign (resid 38 and name HN ) (resid 66 and name HB# ) 4.3 1.7 1.7 assign (resid 39 and name HA ) (resid 39 and name HN ) 3.0 1.2 1.2 assign (resid 39 and name HB ) (resid 39 and name HN ) 3.0 1.2 1.2 assign (resid 39 and (name HG1# or name HG2# )) (resid 39 and name HN ) 2.4 1.0 1.0 assign (resid 39 and (name HG2# or name HG1# )) (resid 39 and name HN ) 2.2 0.9 0.9 assign (resid 39 and name HA ) (resid 40 and name HN ) 3.6 1.4 1.4 assign (resid 39 and (name HG1# or name HG2# )) (resid 40 and name HN ) 2.6 1.1 1.1 assign (resid 39 and (name HG2# or name HG1# )) (resid 40 and name HN ) 2.9 1.2 1.2 assign (resid 39 and name HN ) (resid 40 and (name HG1 or name HG2 )) 4.0 1.6 1.6 assign (resid 39 and name HN ) (resid 40 and name HN ) 3.0 1.2 1.2 assign (resid 39 and name HN ) (resid 41 and name HN ) 3.9 1.6 1.6 assign (resid 39 and name HA ) (resid 42 and name HN ) 4.0 1.6 1.6 assign (resid 39 and (name HG1# or name HG2# )) (resid 51 and name HN ) 4.5 1.8 1.8 assign (resid 39 and (name HG2# or name HG1# )) (resid 51 and name HN ) 2.8 1.1 1.1 assign (resid 39 and name HB ) (resid 53 and name HN ) 2.8 1.1 1.1 assign (resid 39 and name HN ) (resid 66 and name HB# ) 3.1 1.2 1.2 assign (resid 39 and name HB ) (resid 67 and name HN ) 2.7 1.1 1.1 assign (resid 39 and (name HG1# or name HG2# )) (resid 67 and name HN ) 3.0 1.2 1.2 assign (resid 39 and name HN ) (resid 67 and name HN ) 4.5 1.8 1.8 assign (resid 39 and (name HG1# or name HG2# )) (resid 68 and name HN ) 3.1 1.2 1.2 assign (resid 39 and (name HG2# or name HG1# )) (resid 68 and name HN ) 2.8 1.1 1.1 assign (resid 39 and (name HG1# or name HG2# )) (resid 69 and name HN ) 4.4 1.8 1.8 assign (resid 40 and name HA ) (resid 40 and name HN ) 3.0 1.2 1.2 assign (resid 40 and (name HB1 or name HB2 )) (resid 40 and name HN ) 2.4 1.0 1.0 assign (resid 40 and (name HG1 or name HG2 )) (resid 40 and name HN ) 2.7 1.1 1.1 assign (resid 40 and name HA ) (resid 41 and name HN ) 3.5 1.4 1.4 assign (resid 40 and name HN ) (resid 41 and name HN ) 3.0 1.2 1.2 assign (resid 40 and name HA ) (resid 44 and name HN ) 3.6 1.4 1.4 assign (resid 40 and name HN ) (resid 68 and name HB# ) 3.0 1.2 1.2 assign (resid 42 and name HB ) (resid 43 and name HN ) 2.8 1.1 1.1 assign (resid 42 and (name HG1# or name HG2# )) (resid 43 and name HN ) 3.0 1.2 1.2 assign (resid 42 and (name HG2# or name HG1# )) (resid 43 and name HN ) 2.9 1.2 1.2 assign (resid 42 and name HN ) (resid 44 and name HN ) 3.5 1.4 1.4 assign (resid 42 and name HA ) (resid 45 and name HN ) 3.2 1.3 1.3 assign (resid 42 and name HA ) (resid 46 and name HN ) 3.8 1.5 1.5 assign (resid 43 and name HA ) (resid 44 and name HN ) 3.4 1.3 1.3 assign (resid 43 and name HN ) (resid 44 and name HN ) 3.0 1.2 1.2 assign (resid 43 and name HA ) (resid 45 and name HN ) 3.6 1.4 1.4 assign (resid 43 and name HA ) (resid 46 and name HN ) 3.0 1.2 1.2 assign (resid 44 and name HA ) (resid 44 and name HN ) 2.5 1.0 1.0 assign (resid 44 and name HB# ) (resid 44 and name HN ) 2.2 0.9 0.9 assign (resid 44 and name HA ) (resid 45 and name HN ) 3.4 1.4 1.4 assign (resid 44 and name HB# ) (resid 45 and name HN ) 2.6 1.0 1.0 assign (resid 44 and name HN ) (resid 45 and (name HB1 or name HB2 )) 3.3 1.3 1.3 assign (resid 44 and name HN ) (resid 45 and (name HB2 or name HB1 )) 4.0 1.6 1.6 assign (resid 44 and name HB# ) (resid 46 and name HN ) 3.9 1.5 1.5 assign (resid 44 and name HN ) (resid 46 and name HN ) 2.8 1.1 1.1 assign (resid 44 and name HA ) (resid 47 and name HN ) 3.6 1.5 1.5 assign (resid 44 and name HB# ) (resid 47 and name HN ) 3.9 1.5 1.5 assign (resid 45 and name HA ) (resid 45 and name HN ) 2.7 1.1 1.1 assign (resid 45 and (name HB1 or name HB2 )) (resid 45 and name HN ) 2.7 1.1 1.1 assign (resid 45 and (name HB2 or name HB1 )) (resid 45 and name HN ) 2.7 1.1 1.1 assign (resid 45 and (name HD1 or name HD2 )) (resid 45 and name HN ) 3.5 1.4 1.4 assign (resid 45 and name HA ) (resid 46 and name HN ) 3.5 1.4 1.4 assign (resid 45 and (name HB1 or name HB2 )) (resid 46 and name HN ) 3.4 1.4 1.4 assign (resid 45 and (name HB2 or name HB1 )) (resid 46 and name HN ) 3.2 1.3 1.3 assign (resid 45 and name HN ) (resid 46 and name HN ) 2.8 1.1 1.1 assign (resid 45 and name HA ) (resid 47 and name HN ) 4.3 1.7 1.7 assign (resid 45 and (name HB2 or name HB1 )) (resid 47 and name HN ) 4.1 1.6 1.6 assign (resid 45 and name HN ) (resid 47 and name HN ) 3.8 1.5 1.5 assign (resid 46 and (name HB1 or name HB2 )) (resid 46 and name HN ) 3.1 1.2 1.2 assign (resid 46 and (name HB2 or name HB1 )) (resid 46 and name HN ) 3.4 1.4 1.4 assign (resid 46 and (name HD1# or name HD2# )) (resid 46 and name HN ) 2.6 1.0 1.0 assign (resid 46 and (name HB1 or name HB2 )) (resid 47 and name HN ) 3.3 1.3 1.3 assign (resid 46 and (name HB2 or name HB1 )) (resid 47 and name HN ) 3.8 1.5 1.5 assign (resid 46 and (name HD1# or name HD2# )) (resid 47 and name HN ) 3.1 1.2 1.2 assign (resid 46 and (name HD2# or name HD1# )) (resid 47 and name HN ) 3.1 1.2 1.2 assign (resid 46 and name HN ) (resid 47 and name HN ) 2.9 1.2 1.2 assign (resid 46 and (name HB1 or name HB2 )) (resid 48 and name HN ) 2.9 1.2 1.2 assign (resid 46 and (name HB2 or name HB1 )) (resid 48 and name HN ) 3.4 1.3 1.3 assign (resid 46 and (name HD1# or name HD2# )) (resid 48 and name HN ) 2.7 1.1 1.1 assign (resid 46 and name HN ) (resid 48 and name HN ) 3.3 1.3 1.3 assign (resid 47 and (name HA1 or name HA2 )) (resid 47 and name HN ) 2.3 0.9 0.9 assign (resid 47 and (name HA1 or name HA2 )) (resid 48 and name HN ) 2.6 1.0 1.0 assign (resid 47 and name HN ) (resid 48 and name HN ) 2.7 1.1 1.1 assign (resid 48 and name HA ) (resid 48 and name HN ) 3.4 1.4 1.4 assign (resid 48 and name HB ) (resid 48 and name HN ) 3.7 1.5 1.5 assign (resid 48 and name HG2# ) (resid 48 and name HN ) 2.6 1.0 1.0 assign (resid 48 and name HA ) (resid 49 and name HN ) 3.1 1.2 1.2 assign (resid 48 and name HG2# ) (resid 49 and name HN ) 2.9 1.2 1.2 assign (resid 48 and name HN ) (resid 49 and name HN ) 4.2 1.7 1.7 assign (resid 48 and name HA ) (resid 50 and name HN ) 3.7 1.5 1.5 assign (resid 48 and name HG2# ) (resid 152 and name HN ) 4.3 1.7 1.7 assign (resid 48 and name HN ) (resid 168 and (name HB2 or name HB1 )) 4.6 1.8 1.8 assign (resid 49 and name HA ) (resid 49 and name HN ) 3.1 1.2 1.2 assign (resid 49 and (name HB1 or name HB2 )) (resid 49 and name HN ) 3.6 1.4 1.4 assign (resid 49 and (name HB2 or name HB1 )) (resid 49 and name HN ) 3.8 1.5 1.5 assign (resid 49 and name HA ) (resid 50 and name HN ) 3.1 1.3 1.3 assign (resid 49 and (name HB1 or name HB2 )) (resid 50 and name HN ) 3.0 1.2 1.2 assign (resid 49 and (name HB2 or name HB1 )) (resid 50 and name HN ) 3.3 1.3 1.3 assign (resid 49 and name HN ) (resid 50 and name HN ) 3.2 1.3 1.3 assign (resid 49 and name HA ) (resid 70 and name HN ) 4.1 1.6 1.6 assign (resid 49 and (name HB1 or name HB2 )) (resid 74 and name HN ) 3.9 1.6 1.6 assign (resid 49 and name HN ) (resid 169 and (name HB2 or name HB1 )) 3.3 1.3 1.3 assign (resid 49 and name HN ) (resid 170 and name HA ) 3.6 1.4 1.4 assign (resid 49 and (name HB1 or name HB2 )) (resid 171 and name HN ) 3.6 1.4 1.4 assign (resid 49 and (name HB2 or name HB1 )) (resid 171 and name HN ) 3.9 1.6 1.6 assign (resid 49 and name HN ) (resid 171 and name HN ) 4.2 1.7 1.7 assign (resid 50 and name HA ) (resid 50 and name HN ) 3.4 1.4 1.4 assign (resid 50 and name HA ) (resid 51 and name HN ) 3.2 1.3 1.3 assign (resid 50 and name HN ) (resid 51 and name HN ) 3.8 1.5 1.5 assign (resid 50 and (name HG1 or name HG2 )) (resid 68 and name HN ) 3.9 1.6 1.6 assign (resid 50 and name HN ) (resid 70 and (name HA1 or name HA2 )) 4.6 1.8 1.8 assign (resid 50 and name HN ) (resid 168 and name HA ) 3.5 1.4 1.4 assign (resid 50 and name HN ) (resid 169 and (name HB1 or name HB2 )) 3.0 1.2 1.2 assign (resid 50 and name HN ) (resid 169 and (name HB2 or name HB1 )) 4.5 1.8 1.8 assign (resid 50 and name HN ) (resid 169 and name HN ) 3.4 1.3 1.3 assign (resid 50 and name HN ) (resid 170 and name HA ) 3.4 1.3 1.3 assign (resid 50 and name HN ) (resid 171 and name HN ) 4.1 1.6 1.6 assign (resid 51 and name HB ) (resid 51 and name HN ) 2.9 1.2 1.2 assign (resid 51 and name HB ) (resid 52 and name HN ) 3.8 1.5 1.5 assign (resid 51 and (name HG1# or name HG2# )) (resid 52 and name HN ) 2.5 1.0 1.0 assign (resid 51 and name HN ) (resid 68 and name HB# ) 3.2 1.3 1.3 assign (resid 51 and (name HG1# or name HG2# )) (resid 167 and name HN ) 2.6 1.0 1.0 assign (resid 51 and name HA ) (resid 168 and name HN ) 4.3 1.7 1.7 assign (resid 51 and (name HG1# or name HG2# )) (resid 168 and name HN ) 3.4 1.4 1.4 assign (resid 51 and name HN ) (resid 168 and name HA ) 3.3 1.3 1.3 assign (resid 51 and name HB ) (resid 169 and name HN ) 4.8 1.9 1.9 assign (resid 51 and (name HG1# or name HG2# )) (resid 169 and name HN ) 2.9 1.2 1.2 assign (resid 52 and (name HB1 or name HB2 )) (resid 52 and name HN ) 3.4 1.3 1.3 assign (resid 52 and (name HB2 or name HB1 )) (resid 52 and name HN ) 3.7 1.5 1.5 assign (resid 52 and name HA ) (resid 53 and name HN ) 2.7 1.1 1.1 assign (resid 52 and (name HB2 or name HB1 )) (resid 53 and name HN ) 3.4 1.3 1.3 assign (resid 52 and name HN ) (resid 53 and name HN ) 4.2 1.7 1.7 assign (resid 52 and name HA ) (resid 66 and name HN ) 3.7 1.5 1.5 assign (resid 52 and name HA ) (resid 67 and name HN ) 3.3 1.3 1.3 assign (resid 52 and name HN ) (resid 166 and (name HD1# or name HD2# )) 3.3 1.3 1.3 assign (resid 52 and name HN ) (resid 167 and (name HG1# or name HG2# )) 3.7 1.5 1.5 assign (resid 52 and name HN ) (resid 167 and name HN ) 3.1 1.2 1.2 assign (resid 52 and name HN ) (resid 168 and name HA ) 2.8 1.1 1.1 assign (resid 52 and name HN ) (resid 169 and name HN ) 4.0 1.6 1.6 assign (resid 53 and name HA ) (resid 53 and name HN ) 4.3 1.7 1.7 assign (resid 53 and name HB ) (resid 53 and name HN ) 2.9 1.1 1.1 assign (resid 53 and name HA ) (resid 54 and name HN ) 3.3 1.3 1.3 assign (resid 53 and name HB ) (resid 54 and name HN ) 4.2 1.7 1.7 assign (resid 53 and (name HG1# or name HG2# )) (resid 54 and name HN ) 2.8 1.1 1.1 assign (resid 53 and name HN ) (resid 54 and name HN ) 3.7 1.5 1.5 assign (resid 53 and name HB ) (resid 65 and name HN ) 4.5 1.8 1.8 assign (resid 53 and name HN ) (resid 65 and name HB ) 3.8 1.5 1.5 assign (resid 53 and name HB ) (resid 66 and name HN ) 3.2 1.3 1.3 assign (resid 53 and name HN ) (resid 66 and name HA ) 3.9 1.6 1.6 assign (resid 53 and name HN ) (resid 66 and name HB# ) 2.7 1.1 1.1 assign (resid 53 and name HN ) (resid 66 and name HN ) 3.3 1.3 1.3 assign (resid 53 and name HN ) (resid 67 and name HN ) 4.6 1.9 1.9 assign (resid 53 and name HN ) (resid 68 and name HN ) 4.6 1.8 1.8 assign (resid 53 and (name HG1# or name HG2# )) (resid 165 and name HN ) 3.2 1.3 1.3 assign (resid 54 and (name HB1 or name HB2 )) (resid 54 and name HN ) 3.9 1.5 1.5 assign (resid 54 and (name HB2 or name HB1 )) (resid 54 and name HN ) 3.7 1.5 1.5 assign (resid 54 and name HA ) (resid 55 and name HN ) 3.2 1.3 1.3 assign (resid 54 and (name HB1 or name HB2 )) (resid 55 and name HN ) 3.8 1.5 1.5 assign (resid 54 and (name HB2 or name HB1 )) (resid 55 and name HN ) 4.6 1.9 1.9 assign (resid 54 and name HN ) (resid 55 and name HN ) 4.5 1.8 1.8 assign (resid 54 and name HA ) (resid 63 and name HN ) 4.0 1.6 1.6 assign (resid 54 and name HN ) (resid 64 and name HA ) 4.6 1.8 1.8 assign (resid 54 and name HA ) (resid 65 and name HN ) 3.9 1.6 1.6 assign (resid 54 and name HA ) (resid 66 and name HN ) 4.3 1.7 1.7 assign (resid 54 and name HA ) (resid 165 and name HN ) 4.1 1.6 1.6 assign (resid 54 and (name HB1 or name HB2 )) (resid 165 and name HN ) 3.9 1.5 1.5 assign (resid 54 and (name HB2 or name HB1 )) (resid 165 and name HN ) 4.0 1.6 1.6 assign (resid 54 and name HN ) (resid 165 and (name HB1 or name HB2 )) 3.7 1.5 1.5 assign (resid 54 and name HN ) (resid 165 and name HN ) 3.6 1.4 1.4 assign (resid 54 and (name HB2 or name HB1 )) (resid 167 and name HN ) 4.0 1.6 1.6 assign (resid 54 and name HN ) (resid 167 and name HB ) 4.5 1.8 1.8 assign (resid 54 and name HN ) (resid 167 and (name HG1# or name HG2# )) 3.9 1.5 1.5 assign (resid 54 and name HN ) (resid 167 and name HN ) 4.1 1.6 1.6 assign (resid 55 and name HA ) (resid 55 and name HN ) 4.0 1.6 1.6 assign (resid 55 and (name HB1 or name HB2 )) (resid 55 and name HN ) 3.2 1.3 1.3 assign (resid 55 and name HA ) (resid 56 and name HN ) 2.9 1.2 1.2 assign (resid 55 and (name HB1 or name HB2 )) (resid 56 and name HN ) 3.8 1.5 1.5 assign (resid 55 and (name HG1 or name HG2 )) (resid 56 and name HN ) 3.1 1.2 1.2 assign (resid 55 and name HN ) (resid 56 and name HN ) 4.3 1.7 1.7 assign (resid 55 and name HN ) (resid 62 and (name HA2 or name HA1 )) 4.0 1.6 1.6 assign (resid 55 and (name HB1 or name HB2 )) (resid 63 and name HN ) 3.9 1.6 1.6 assign (resid 55 and name HN ) (resid 63 and name HB ) 4.7 1.9 1.9 assign (resid 55 and name HN ) (resid 63 and name HN ) 3.2 1.3 1.3 assign (resid 55 and name HN ) (resid 64 and name HA ) 3.6 1.4 1.4 assign (resid 55 and name HN ) (resid 65 and (name HG2# or name HG1# )) 2.6 1.1 1.1 assign (resid 55 and name HN ) (resid 65 and name HN ) 3.9 1.5 1.5 assign (resid 55 and name HA ) (resid 165 and name HN ) 4.1 1.6 1.6 assign (resid 55 and name HN ) (resid 165 and name HN ) 4.2 1.7 1.7 assign (resid 55 and name HN ) (resid 195 and (name HG2# or name HD1# )) 4.4 1.8 1.8 assign (resid 56 and name HA ) (resid 56 and name HN ) 3.5 1.4 1.4 assign (resid 56 and (name HB1 or name HB2 )) (resid 56 and name HN ) 3.2 1.3 1.3 assign (resid 56 and (name HB2 or name HB1 )) (resid 56 and name HN ) 3.1 1.2 1.2 assign (resid 56 and (name HD1 or name HD2 )) (resid 56 and name HN ) 3.6 1.4 1.4 assign (resid 56 and name HA ) (resid 57 and name HN ) 2.8 1.1 1.1 assign (resid 56 and (name HB1 or name HB2 )) (resid 57 and name HN ) 3.3 1.3 1.3 assign (resid 56 and (name HD1 or name HD2 )) (resid 57 and name HN ) 4.0 1.6 1.6 assign (resid 56 and name HN ) (resid 57 and name HN ) 4.0 1.6 1.6 assign (resid 56 and name HA ) (resid 61 and name HN ) 4.6 1.9 1.9 assign (resid 56 and name HN ) (resid 62 and (name HA2 or name HA1 )) 3.9 1.6 1.6 assign (resid 56 and (name HB1 or name HB2 )) (resid 162 and name HN ) 4.6 1.9 1.9 assign (resid 56 and name HN ) (resid 164 and (name HA1 or name HA2 )) 3.6 1.4 1.4 assign (resid 56 and name HN ) (resid 164 and (name HA2 or name HA1 )) 3.5 1.4 1.4 assign (resid 56 and name HN ) (resid 164 and name HN ) 3.9 1.5 1.5 assign (resid 56 and name HN ) (resid 165 and name HN ) 4.1 1.6 1.6 assign (resid 56 and name HN ) (resid 195 and (name HG2# or name HD1# )) 3.6 1.4 1.4 assign (resid 57 and name HA ) (resid 57 and name HN ) 3.7 1.5 1.5 assign (resid 57 and (name HB1 or name HB2 )) (resid 57 and name HN ) 3.1 1.2 1.2 assign (resid 57 and (name HB2 or name HB1 )) (resid 57 and name HN ) 3.2 1.3 1.3 assign (resid 57 and name HA ) (resid 60 and name HN ) 4.0 1.6 1.6 assign (resid 57 and (name HB2 or name HB1 )) (resid 60 and name HN ) 3.0 1.2 1.2 assign (resid 57 and name HN ) (resid 60 and (name HA2 or name HA1 )) 4.0 1.6 1.6 assign (resid 57 and name HN ) (resid 60 and name HN ) 4.4 1.7 1.7 assign (resid 57 and (name HB1 or name HB2 )) (resid 61 and name HN ) 3.8 1.5 1.5 assign (resid 57 and (name HB2 or name HB1 )) (resid 61 and name HN ) 3.4 1.4 1.4 assign (resid 57 and name HN ) (resid 61 and name HN ) 3.7 1.5 1.5 assign (resid 57 and name HN ) (resid 62 and (name HA2 or name HA1 )) 3.6 1.4 1.4 assign (resid 57 and name HN ) (resid 62 and name HN ) 3.7 1.5 1.5 assign (resid 57 and name HN ) (resid 63 and name HN ) 3.8 1.5 1.5 assign (resid 58 and name HA ) (resid 59 and name HN ) 2.8 1.1 1.1 assign (resid 58 and (name HB1 or name HB2 )) (resid 59 and name HN ) 3.3 1.3 1.3 assign (resid 58 and (name HB1 or name HB2 )) (resid 60 and name HN ) 4.6 1.8 1.8 assign (resid 59 and (name HB2 or name HB1 )) (resid 59 and name HN ) 2.7 1.1 1.1 assign (resid 59 and (name HG1 or name HG2 )) (resid 59 and name HN ) 2.6 1.0 1.0 assign (resid 59 and name HA ) (resid 60 and name HN ) 3.0 1.2 1.2 assign (resid 59 and (name HG1 or name HG2 )) (resid 60 and name HN ) 3.1 1.2 1.2 assign (resid 59 and name HN ) (resid 60 and (name HA2 or name HA1 )) 3.7 1.5 1.5 assign (resid 59 and name HN ) (resid 60 and name HN ) 2.9 1.2 1.2 assign (resid 59 and name HA ) (resid 61 and name HN ) 4.1 1.6 1.6 assign (resid 59 and name HN ) (resid 61 and name HN ) 3.7 1.5 1.5 assign (resid 60 and (name HA1 or name HA2 )) (resid 60 and name HN ) 2.7 1.1 1.1 assign (resid 60 and (name HA2 or name HA1 )) (resid 60 and name HN ) 2.6 1.0 1.0 assign (resid 60 and (name HA1 or name HA2 )) (resid 61 and name HN ) 3.8 1.5 1.5 assign (resid 60 and name HN ) (resid 61 and (name HB2 or name HB1 )) 4.2 1.7 1.7 assign (resid 60 and name HN ) (resid 61 and name HN ) 2.8 1.1 1.1 assign (resid 60 and name HN ) (resid 84 and name HB# ) 3.6 1.4 1.4 assign (resid 61 and (name HB1 or name HB2 )) (resid 61 and name HN ) 3.4 1.4 1.4 assign (resid 61 and (name HB2 or name HB1 )) (resid 61 and name HN ) 3.4 1.4 1.4 assign (resid 61 and name HA ) (resid 62 and name HN ) 2.9 1.1 1.1 assign (resid 61 and (name HB1 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and name HG2# ) (resid 63 and name HN ) 2.9 1.2 1.2 assign (resid 63 and name HA ) (resid 64 and name HN ) 2.9 1.2 1.2 assign (resid 63 and name HN ) (resid 64 and name HN ) 3.5 1.4 1.4 assign (resid 63 and name HA ) (resid 81 and name HN ) 4.6 1.8 1.8 assign (resid 63 and name HN ) (resid 81 and name HA ) 4.6 1.9 1.9 assign (resid 63 and name HA ) (resid 82 and name HN ) 3.7 1.5 1.5 assign (resid 63 and name HG2# ) (resid 82 and name HN ) 4.2 1.7 1.7 assign (resid 64 and name HB ) (resid 64 and name HN ) 3.2 1.3 1.3 assign (resid 64 and (name HG1# or name HG2# )) (resid 64 and name HN ) 2.5 1.0 1.0 assign (resid 64 and name HA ) (resid 65 and name HN ) 2.8 1.1 1.1 assign (resid 64 and name HB ) (resid 65 and name HN ) 4.6 1.8 1.8 assign (resid 64 and name HN ) (resid 65 and name HN ) 4.5 1.8 1.8 assign (resid 64 and name HN ) (resid 77 and (name HB1 or name HB2 )) 4.4 1.8 1.8 assign (resid 64 and name HN ) (resid 78 and name HA ) 4.1 1.6 1.6 assign (resid 64 and name HB ) (resid 79 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and name HN ) 2.7 1.1 1.1 assign (resid 78 and (name HB2 or name HB1 )) (resid 78 and name HN ) 2.7 1.1 1.1 assign (resid 78 and (name HD2# or name HD1# )) (resid 78 and name HN ) 3.1 1.2 1.2 assign (resid 78 and name HA ) (resid 79 and name HN ) 2.6 1.0 1.0 assign (resid 78 and (name HB1 or name HB2 )) (resid 79 and name HN ) 3.7 1.5 1.5 assign (resid 78 and (name HB2 or name HB1 )) (resid 79 and name HN ) 3.3 1.3 1.3 assign (resid 78 and (name HD2# or name HD1# )) (resid 79 and name HN ) 2.8 1.1 1.1 assign (resid 78 and name HG ) (resid 79 and name HN ) 3.4 1.4 1.4 assign (resid 78 and name HN ) (resid 79 and name HN ) 4.6 1.8 1.8 assign (resid 78 and name HN ) (resid 80 and (name HB2 or name HB1 )) 4.1 1.6 1.6 assign (resid 78 and name HN ) (resid 80 and name HG ) 3.3 1.3 1.3 assign (resid 78 and name HN ) (resid 80 and name HN ) 4.7 1.9 1.9 assign (resid 79 and (name HA2 or name HA1 )) (resid 79 and name HN ) 3.0 1.2 1.2 assign (resid 79 and (name HA1 or name HA2 )) (resid 80 and name HN ) 2.8 1.1 1.1 assign (resid 79 and (name HA2 or name HA1 )) (resid 80 and name HN ) 3.2 1.3 1.3 assign (resid 79 and name HN ) (resid 80 and name HN ) 3.0 1.2 1.2 assign (resid 80 and name HA ) (resid 80 and name HN ) 2.9 1.2 1.2 assign (resid 80 and (name HB1 or name HB2 )) (resid 80 and name HN ) 2.7 1.1 1.1 assign (resid 80 and (name HB2 or name HB1 )) (resid 80 and name HN ) 2.7 1.1 1.1 assign (resid 80 and (name HD1# or name HD2# )) (resid 80 and name HN ) 2.4 1.0 1.0 assign (resid 80 and (name HD2# or name HD1# )) (resid 80 and name HN ) 2.6 1.0 1.0 assign (resid 80 and name HG ) (resid 80 and name HN ) 2.6 1.0 1.0 assign (resid 80 and name HA ) (resid 81 and name HN ) 2.3 0.9 0.9 assign (resid 80 and (name HB1 or name HB2 )) (resid 81 and name HN ) 3.0 1.2 1.2 assign (resid 80 and (name HD1# or name HD2# )) (resid 81 and name HN ) 2.9 1.1 1.1 assign (resid 80 and (name HD2# or name HD1# )) (resid 81 and name HN ) 2.5 1.0 1.0 assign (resid 80 and name HG ) (resid 81 and 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and name HN ) 3.7 1.5 1.5 assign (resid 87 and (name HG2# or name HD1# )) (resid 87 and name HN ) 3.2 1.3 1.3 assign (resid 87 and (name HG2# or name HD1# )) (resid 92 and name HN ) 2.7 1.1 1.1 assign (resid 90 and (name HB1 or name HB2 )) (resid 91 and name HN ) 2.6 1.0 1.0 assign (resid 90 and (name HG1 or name HG2 )) (resid 91 and name HN ) 3.2 1.3 1.3 assign (resid 90 and name HA ) (resid 93 and name HN ) 2.5 1.0 1.0 assign (resid 91 and name HA ) (resid 91 and name HN ) 2.7 1.1 1.1 assign (resid 91 and name HB# ) (resid 91 and name HN ) 2.4 0.9 0.9 assign (resid 91 and name HB# ) (resid 92 and name HN ) 2.7 1.1 1.1 assign (resid 91 and name HN ) (resid 92 and name HN ) 2.8 1.1 1.1 assign (resid 91 and name HN ) (resid 93 and name HN ) 3.8 1.5 1.5 assign (resid 91 and name HA ) (resid 94 and name HN ) 2.8 1.1 1.1 assign (resid 91 and name HB# ) (resid 94 and name HN ) 3.8 1.5 1.5 assign (resid 92 and name HN ) (resid 93 and name HN ) 3.0 1.2 1.2 assign (resid 92 and name HN ) 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name HN ) 3.9 1.6 1.6 assign (resid 106 and name HN ) (resid 150 and name HA ) 4.5 1.8 1.8 assign (resid 106 and name HN ) (resid 150 and (name HB1 or name HB2 )) 4.3 1.7 1.7 assign (resid 106 and name HN ) (resid 150 and name HN ) 4.6 1.9 1.9 assign (resid 107 and name HA ) (resid 107 and name HN ) 2.6 1.0 1.0 assign (resid 107 and (name HB1 or name HB2 )) (resid 107 and name HN ) 2.1 0.9 0.9 assign (resid 107 and (name HB2 or name HB1 )) (resid 107 and name HN ) 2.7 1.1 1.1 assign (resid 107 and name HA ) (resid 108 and name HN ) 3.0 1.2 1.2 assign (resid 107 and (name HB1 or name HB2 )) (resid 108 and name HN ) 2.5 1.0 1.0 assign (resid 107 and (name HB2 or name HB1 )) (resid 108 and name HN ) 3.1 1.2 1.2 assign (resid 107 and name HN ) (resid 108 and name HA ) 3.7 1.5 1.5 assign (resid 107 and name HN ) (resid 108 and name HB# ) 3.1 1.3 1.3 assign (resid 107 and name HN ) (resid 108 and name HN ) 2.3 0.9 0.9 assign (resid 107 and name HA ) (resid 109 and name HN ) 4.1 1.6 1.6 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(name HB2 or name HB1 )) (resid 169 and name HN ) 4.0 1.6 1.6 assign (resid 169 and name HA ) (resid 169 and name HN ) 4.4 1.8 1.8 assign (resid 169 and (name HB2 or name HB1 )) (resid 169 and name HN ) 3.3 1.3 1.3 assign (resid 169 and name HA ) (resid 170 and name HN ) 3.0 1.2 1.2 assign (resid 169 and (name HB2 or name HB1 )) (resid 170 and name HN ) 3.3 1.3 1.3 assign (resid 169 and name HD2 ) (resid 170 and name HN ) 4.7 1.9 1.9 assign (resid 169 and name HN ) (resid 170 and name HN ) 4.5 1.8 1.8 assign (resid 170 and name HA ) (resid 170 and name HN ) 4.2 1.7 1.7 assign (resid 170 and (name HB1 or name HB2 )) (resid 170 and name HN ) 3.8 1.5 1.5 assign (resid 170 and name HA ) (resid 171 and name HN ) 3.0 1.2 1.2 assign (resid 170 and (name HB1 or name HB2 )) (resid 171 and name HN ) 4.1 1.7 1.7 assign (resid 170 and name HN ) (resid 171 and name HA ) 4.7 1.9 1.9 assign (resid 170 and name HN ) (resid 171 and name HN ) 4.4 1.8 1.8 assign (resid 170 and name HA ) (resid 172 and name HN ) 3.5 1.4 1.4 assign (resid 170 and (name HB1 or name HB2 )) (resid 172 and name HN ) 3.0 1.2 1.2 assign (resid 170 and (name HB2 or name HB1 )) (resid 172 and name HN ) 3.6 1.5 1.5 assign (resid 171 and name HA ) (resid 171 and name HN ) 3.3 1.3 1.3 assign (resid 171 and name HB# ) (resid 171 and name HN ) 2.5 1.0 1.0 assign (resid 171 and name HB# ) (resid 172 and name HN ) 2.8 1.1 1.1 assign (resid 171 and name HN ) (resid 172 and name HN ) 2.9 1.1 1.1 assign (resid 175 and name HA ) (resid 176 and name HN ) 2.6 1.0 1.0 assign (resid 175 and (name HB1 or name HB2 )) (resid 176 and name HN ) 3.0 1.2 1.2 assign (resid 175 and (name HB2 or name HB1 )) (resid 176 and name HN ) 2.7 1.1 1.1 assign (resid 176 and (name HB1 or name HB2 )) (resid 176 and name HN ) 2.8 1.1 1.1 assign (resid 176 and (name HD1 or name HD2 )) (resid 176 and name HN ) 3.5 1.4 1.4 assign (resid 176 and (name HE1 or name HE2 )) (resid 176 and name HN ) 4.8 1.9 1.9 assign (resid 176 and name HA ) (resid 177 and name HN ) 2.8 1.1 1.1 assign (resid 176 and (name HB2 or name HB1 )) (resid 177 and name HN ) 2.8 1.1 1.1 assign (resid 176 and (name HD1 or name HD2 )) (resid 177 and name HN ) 4.2 1.7 1.7 assign (resid 176 and name HN ) (resid 177 and name HN ) 4.0 1.6 1.6 assign (resid 177 and name HN ) (resid 179 and name HN ) 3.5 1.4 1.4 assign (resid 178 and (name HB1 or name HB2 )) (resid 179 and name HN ) 2.6 1.0 1.0 assign (resid 182 and name HA ) (resid 183 and name HN ) 3.4 1.4 1.4 assign (resid 182 and (name HG1 or name HG2 )) (resid 183 and name HN ) 2.5 1.0 1.0 assign (resid 182 and name HA ) (resid 185 and name HN ) 4.6 1.8 1.8 assign (resid 183 and (name HG2# or name HG1# )) (resid 183 and name HN ) 2.4 1.0 1.0 assign (resid 183 and name HA ) (resid 184 and name HN ) 3.0 1.2 1.2 assign (resid 184 and (name HG2# or name HG1# )) (resid 184 and name HN ) 2.2 0.9 0.9 assign (resid 184 and name HA ) (resid 185 and name HN ) 3.9 1.6 1.6 assign (resid 184 and (name HG1# or name HG2# )) (resid 185 and name HN ) 3.1 1.2 1.2 assign (resid 184 and name HN ) (resid 187 and name HN ) 4.2 1.7 1.7 assign (resid 186 and name HA ) (resid 188 and name HN ) 4.1 1.6 1.6 assign (resid 187 and name HA ) (resid 188 and name HN ) 3.3 1.3 1.3 assign (resid 187 and (name HB1 or name HB2 )) (resid 188 and name HN ) 2.9 1.2 1.2 assign (resid 187 and (name HB2 or name HB1 )) (resid 188 and name HN ) 3.0 1.2 1.2 assign (resid 187 and (name HD2# or name HD1# )) (resid 188 and name HN ) 2.7 1.1 1.1 assign (resid 187 and name HN ) (resid 188 and name HN ) 2.7 1.1 1.1 assign (resid 187 and name HA ) (resid 189 and name HN ) 3.5 1.4 1.4 assign (resid 187 and (name HB1 or name HB2 )) (resid 189 and name HN ) 4.0 1.6 1.6 assign (resid 187 and (name HB2 or name HB1 )) (resid 189 and name HN ) 4.5 1.8 1.8 assign (resid 187 and name HN ) (resid 189 and name HN ) 3.5 1.4 1.4 assign (resid 187 and name HA ) (resid 190 and name HN ) 2.6 1.0 1.0 assign (resid 188 and name HA ) (resid 188 and name HN ) 2.9 1.1 1.1 assign (resid 188 and name HB# ) (resid 188 and name HN ) 2.3 0.9 0.9 assign (resid 188 and name HA ) (resid 189 and name HN ) 3.4 1.4 1.4 assign (resid 188 and name HB# ) (resid 189 and name HN ) 2.6 1.0 1.0 assign (resid 188 and name HN ) (resid 189 and (name HB1 or name HB2 )) 4.4 1.8 1.8 assign (resid 188 and name HN ) (resid 189 and (name HB2 or name HB1 )) 3.9 1.6 1.6 assign (resid 188 and name HN ) (resid 190 and name HN ) 4.0 1.6 1.6 assign (resid 188 and name HA ) (resid 191 and name HN ) 4.2 1.7 1.7 assign (resid 188 and name HB# ) (resid 191 and name HN ) 3.9 1.5 1.5 assign (resid 188 and name HN ) (resid 191 and name HB ) 3.6 1.4 1.4 assign (resid 188 and name HN ) (resid 191 and name HN ) 4.1 1.6 1.6 assign (resid 188 and name HA ) (resid 192 and name HN ) 3.7 1.5 1.5 assign (resid 189 and name HA ) (resid 189 and name HN ) 2.8 1.1 1.1 assign (resid 189 and (name HB1 or name HB2 )) (resid 189 and name HN ) 2.7 1.1 1.1 assign (resid 189 and (name HB2 or name HB1 )) (resid 189 and name HN ) 2.7 1.1 1.1 assign (resid 189 and (name HB1 or name HB2 )) (resid 190 and name HN ) 3.2 1.3 1.3 assign (resid 189 and (name HB2 or name HB1 )) (resid 190 and name HN ) 2.7 1.1 1.1 assign (resid 189 and name HN ) (resid 190 and name HN ) 2.9 1.1 1.1 assign (resid 189 and name HA ) (resid 191 and name HN ) 4.7 1.9 1.9 assign (resid 189 and (name HB2 or name HB1 )) (resid 191 and name HN ) 4.3 1.7 1.7 assign (resid 189 and name HN ) (resid 191 and name HB ) 3.3 1.3 1.3 assign (resid 189 and name HN ) (resid 191 and name HN ) 4.0 1.6 1.6 assign (resid 190 and name HA ) (resid 191 and name HN ) 3.9 1.6 1.6 assign (resid 190 and name HN ) (resid 191 and name HN ) 3.0 1.2 1.2 assign (resid 190 and name HA ) (resid 193 and name HN ) 3.3 1.3 1.3 assign (resid 190 and name HN ) (resid 193 and name HN ) 4.3 1.7 1.7 assign (resid 191 and name HA ) (resid 191 and name HN ) 3.7 1.5 1.5 assign (resid 191 and name HB ) (resid 191 and name HN ) 2.8 1.1 1.1 assign (resid 191 and (name HG1# or name HG2# )) (resid 191 and name HN ) 2.7 1.1 1.1 assign (resid 191 and (name HG2# or name HG1# )) (resid 191 and name HN ) 3.4 1.4 1.4 assign (resid 191 and name HA ) (resid 192 and name HN ) 3.9 1.6 1.6 assign (resid 191 and name HB ) (resid 192 and name HN ) 3.0 1.2 1.2 assign (resid 191 and (name HG1# or name HG2# )) (resid 192 and name HN ) 2.8 1.1 1.1 assign (resid 191 and (name HG2# or name HG1# )) (resid 192 and name HN ) 3.2 1.3 1.3 assign (resid 191 and name HN ) (resid 192 and name HA ) 4.6 1.8 1.8 assign (resid 191 and name HB ) (resid 193 and name HN ) 3.9 1.6 1.6 assign (resid 191 and name HA ) (resid 194 and name HN ) 3.7 1.5 1.5 assign (resid 191 and name HB ) (resid 194 and name HN ) 3.8 1.5 1.5 assign (resid 191 and (name HG2# or name HG1# )) (resid 194 and name HN ) 3.3 1.3 1.3 assign (resid 191 and (name HG1# or name HG2# )) (resid 195 and name HN ) 3.2 1.3 1.3 assign (resid 192 and name HA ) (resid 192 and name HN ) 2.7 1.1 1.1 assign (resid 192 and name HA ) (resid 193 and name HN ) 3.3 1.3 1.3 assign (resid 192 and name HN ) (resid 193 and name HB ) 4.1 1.6 1.6 assign (resid 192 and name HN ) (resid 193 and (name HG11 or name HG12 )) 4.3 1.7 1.7 assign (resid 192 and name HN ) (resid 193 and name HN ) 3.3 1.3 1.3 assign (resid 192 and name HA ) (resid 194 and name HN ) 3.9 1.6 1.6 assign (resid 192 and name HN ) (resid 194 and name HN ) 4.4 1.8 1.8 assign (resid 192 and name HA ) (resid 195 and name HN ) 3.7 1.5 1.5 assign (resid 192 and name HN ) (resid 195 and (name HG12 or name HG11 )) 3.9 1.5 1.5 assign (resid 192 and name HA ) (resid 196 and name HN ) 3.4 1.4 1.4 assign (resid 193 and name HA ) (resid 193 and name HN ) 3.2 1.3 1.3 assign (resid 193 and name HB ) (resid 193 and name HN ) 2.8 1.1 1.1 assign (resid 193 and (name HD1# or name HG2# )) (resid 193 and name HN ) 2.5 1.0 1.0 assign (resid 193 and (name HG11 or name HG12 )) (resid 193 and name HN ) 3.0 1.2 1.2 assign (resid 193 and (name HG12 or name HG11 )) (resid 193 and name HN ) 3.1 1.2 1.2 assign (resid 193 and name HA ) (resid 194 and name HN ) 3.6 1.5 1.5 assign (resid 193 and name HB ) (resid 194 and name HN ) 3.0 1.2 1.2 assign (resid 193 and (name HG11 or name HG12 )) (resid 194 and name HN ) 3.7 1.5 1.5 assign (resid 193 and (name HG2# or name HD1# )) (resid 194 and name HN ) 2.6 1.0 1.0 assign (resid 193 and name HN ) (resid 194 and name HB# ) 3.4 1.3 1.3 assign (resid 193 and name HN ) (resid 194 and name HN ) 3.0 1.2 1.2 assign (resid 193 and name HN ) (resid 195 and name HN ) 4.7 1.9 1.9 assign (resid 193 and name HA ) (resid 197 and name HN ) 4.1 1.6 1.6 assign (resid 193 and (name HG2# or name HD1# )) (resid 197 and name HE21 ) 4.6 1.8 1.8 assign (resid 193 and (name HG2# or name HD1# )) (resid 197 and name HN ) 3.2 1.3 1.3 assign (resid 194 and name HA ) (resid 194 and name HN ) 2.9 1.2 1.2 assign (resid 194 and name HB# ) (resid 194 and name HN ) 2.4 1.0 1.0 assign (resid 194 and name HA ) (resid 195 and name HN ) 3.9 1.6 1.6 assign (resid 194 and name HB# ) (resid 195 and name HN ) 2.4 1.0 1.0 assign (resid 194 and name HN ) (resid 195 and name HA ) 4.5 1.8 1.8 assign (resid 194 and name HN ) (resid 195 and (name HG11 or name HG12 )) 3.7 1.5 1.5 assign (resid 194 and name HN ) (resid 195 and (name HG12 or name HG11 )) 3.9 1.6 1.6 assign (resid 194 and name HN ) (resid 195 and name HN ) 3.3 1.3 1.3 assign (resid 194 and name HN ) (resid 196 and name HN ) 3.8 1.5 1.5 assign (resid 194 and name HA ) (resid 197 and name HN ) 2.9 1.2 1.2 assign (resid 194 and name HN ) (resid 197 and name HN ) 4.1 1.6 1.6 assign (resid 195 and name HA ) (resid 195 and name HN ) 3.2 1.3 1.3 assign (resid 195 and (name HG11 or name HG12 )) (resid 195 and name HN ) 3.1 1.3 1.3 assign (resid 195 and (name HG12 or name HG11 )) (resid 195 and name HN ) 2.6 1.0 1.0 assign (resid 195 and (name HG2# or name HD1# )) (resid 195 and name HN ) 2.9 1.2 1.2 assign (resid 195 and name HA ) (resid 196 and name HN ) 3.6 1.4 1.4 assign (resid 195 and (name HG11 or name HG12 )) (resid 196 and name HN ) 3.5 1.4 1.4 assign (resid 195 and (name HG12 or name HG11 )) (resid 196 and name HN ) 2.9 1.2 1.2 assign (resid 195 and name HN ) (resid 196 and name HN ) 2.8 1.1 1.1 assign (resid 195 and name HA ) (resid 197 and name HN ) 4.2 1.7 1.7 assign (resid 195 and (name HG12 or name HG11 )) (resid 197 and name HN ) 4.6 1.9 1.9 assign (resid 195 and (name HG2# or name HD1# )) (resid 197 and name HN ) 4.1 1.7 1.7 assign (resid 195 and name HN ) (resid 197 and name HN ) 4.1 1.6 1.6 assign (resid 195 and (name HG12 or name HG11 )) (resid 198 and name HN ) 4.6 1.9 1.9 assign (resid 195 and (name HG2# or name HD1# )) (resid 198 and name HN ) 4.3 1.7 1.7 assign (resid 195 and name HA ) (resid 199 and name HN ) 4.4 1.8 1.8 assign (resid 195 and (name HG2# or name HD1# )) (resid 199 and name HN ) 4.2 1.7 1.7 assign (resid 195 and name HN ) (resid 199 and name HN ) 4.5 1.8 1.8 assign (resid 196 and name HA ) (resid 196 and name HN ) 2.7 1.1 1.1 assign (resid 196 and name HB# ) (resid 196 and name HN ) 2.0 0.8 0.8 assign (resid 196 and name HB# ) (resid 197 and name HN ) 2.3 0.9 0.9 assign (resid 196 and name HN ) (resid 197 and (name HG1 or name HG2 )) 3.5 1.4 1.4 assign (resid 196 and name HN ) (resid 197 and name HN ) 2.6 1.0 1.0 assign (resid 196 and name HN ) (resid 198 and name HN ) 3.7 1.5 1.5 assign (resid 196 and name HA ) (resid 199 and name HN ) 3.1 1.2 1.2 assign (resid 196 and name HN ) (resid 199 and name HN ) 4.2 1.7 1.7 assign (resid 196 and name HA ) (resid 200 and name HN ) 4.4 1.8 1.8 assign (resid 197 and name HA ) (resid 197 and name HN ) 2.6 1.0 1.0 assign (resid 197 and (name HB1 or name HB2 )) (resid 197 and name HN ) 2.2 0.9 0.9 assign (resid 197 and name HE21 ) (resid 197 and name HE22 ) 2.3 0.9 0.9 assign (resid 197 and name HE21 ) (resid 197 and (name HG1 or name HG2 )) 3.7 1.5 1.5 assign (resid 197 and name HE22 ) (resid 197 and (name HG1 or name HG2 )) 3.7 1.5 1.5 assign (resid 197 and (name HG1 or name HG2 )) (resid 197 and name HN ) 2.5 1.0 1.0 assign (resid 197 and (name HB1 or name HB2 )) (resid 198 and name HN ) 2.5 1.0 1.0 assign (resid 197 and (name HG1 or name HG2 )) (resid 198 and name HN ) 3.3 1.3 1.3 assign (resid 197 and name HN ) (resid 199 and name HN ) 3.4 1.4 1.4 assign (resid 198 and name HA ) (resid 198 and name HN ) 2.5 1.0 1.0 assign (resid 198 and name HB# ) (resid 198 and name HN ) 2.2 0.9 0.9 assign (resid 198 and name HB# ) (resid 199 and name HN ) 2.4 1.0 1.0 assign (resid 198 and name HN ) (resid 199 and (name HB2 or name HB1 )) 3.8 1.5 1.5 assign (resid 198 and name HN ) (resid 199 and name HN ) 2.6 1.0 1.0 assign (resid 198 and name HB# ) (resid 200 and name HN ) 3.4 1.4 1.4 assign (resid 198 and name HN ) (resid 200 and (name HB2 or name HB1 )) 4.1 1.6 1.6 assign (resid 199 and name HA ) (resid 199 and name HN ) 2.3 0.9 0.9 assign (resid 199 and (name HB1 or name HB2 )) (resid 199 and name HN ) 2.1 0.8 0.8 assign (resid 199 and (name HB2 or name HB1 )) (resid 199 and name HN ) 2.3 0.9 0.9 assign (resid 199 and (name HB1 or name HB2 )) (resid 200 and name HN ) 2.9 1.2 1.2 assign (resid 199 and (name HB2 or name HB1 )) (resid 200 and name HN ) 3.0 1.2 1.2 assign (resid 199 and name HN ) (resid 200 and name HN ) 2.6 1.0 1.0 assign (resid 200 and name HA ) (resid 200 and name HN ) 2.5 1.0 1.0 assign (resid 200 and (name HB1 or name HB2 )) (resid 200 and name HN ) 2.2 0.9 0.9 assign (resid 200 and (name HB2 or name HB1 )) (resid 200 and name HN ) 2.5 1.0 1.0 assign (resid 200 and (name HD2# or name HD1# )) (resid 200 and name HN ) 2.6 1.0 1.0 assign (resid 200 and name HA ) (resid 201 and name HN ) 4.1 1.7 1.7 assign (resid 200 and name HN ) (resid 201 and name HN ) 3.4 1.4 1.4 !! 2.09e4 weakest 7.22e5 strongest !! bins: (2.09e4 <-> 2.6e5) 4.8A+/-40%; (2.6e5 <-> 4.9e5) 3.3A+/-40%; (4.9e5 <-> 7.22e5) 1.8 +/-40% !*** 18 Me (z=80) 14.6/0.23 HAA# ! - 9.571 2.23e4 assign (resid 138 and name HAA# ) (resid 165 and name HN ) 4.8 1.9 1.9 !9.563 OR (resid 138 and name HAA# ) (resid 166 and name HN ) !4.8 1.9 1.9 !9.562 !assign (resid 138 and name HAA# ) (resid 52 and name HN ) 4.8 1.9 1.9 !9.53 !!assign (resid 138 and name HAA# ) (resid 168 and name HN ) 4.8 1.9 1.9 !9.613 ! - 7.595 1.12e5 (or the unassigned sc NHs of H139 or H169) assign (resid 138 and name HAA# ) (resid 63 and name HN ) 4.8 1.9 1.9 !7.559 OR (resid 138 and name HAA# ) (resid 82 and (name HD1 or name HD2 )) !4.8 1.9 1.9 !7.53 !assign (resid 138 and name HAA# ) (resid 169 and name HD1 ) 4.8 1.9 1.9 !7.6? !!assign (resid 138 and name HAA# ) (resid 92 and name HN ) 4.8 1.9 1.9 !7.553 ! - 7.291 7.88e4 assign (resid 138 and name HAA# ) (resid 82 and (name HE1 or name HE2 )) 4.8 1.9 1.9 !7.28 OR (resid 138 and name HAA# ) (resid 169 and name HE1 ) !4.8 1.9 1.9 !7.28 !!assign (resid 138 and name HAA# ) (resid 87 and name HN ) 4.8 1.9 1.9 !7.27 !!assign (resid 138 and name HAA# ) (resid 95 and name HZ ) 4.8 1.9 1.9 !7.22 ! - 6.131 1.01e5 assign (resid 138 and name HAA# ) (resid 54 and (name HD1 or name HD2 )) 4.8 1.9 1.9 !6.11 ! - 6.374 6.68e4 assign (resid 138 and name HAA# ) (resid 54 and (name HE1 or name HE2 )) 4.8 1.9 1.9 !6.35 ! - 4.925 2.93e4 assign (resid 138 and name HAA# ) (resid 54 and name HA ) 4.8 1.9 1.9 !4.894 OR (resid 138 and name HAA# ) (resid 165 and name HA ) !4.8 1.9 1.9 !4.903 ! - 4.578 2.09e4 assign (resid 138 and name HAA# ) (resid 64 and name HA ) 4.8 1.9 1.9 !4.55 OR (resid 138 and name HAA# ) (resid 66 and name HA ) !4.8 1.9 1.9 !4.579 !assign (resid 138 and name HAA# ) (resid 56 and name HA ) 4.8 1.9 1.9 !4.584 !!assign (resid 138 and name HAA# ) (resid 139 and name HA ) 4.8 1.9 1.9 !4.588 ! - 2.805 2.12e4 assign (resid 138 and name HAA# ) (resid 64 and name HB) 4.8 1.9 1.9 !2.814 ! - 2.587 3.53e4 assign (resid 138 and name HAA# ) (resid 54 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !2.593 OR (resid 138 and name HAA# ) (resid 86 and (name HB1 or name HB2 )) !4.8 1.9 1.9 !2.571 ! - 2.327 1.12e5 !F82??? !!assign (resid 138 and name HAA# ) (resid 72 and (name HB2 or name HB1 )) 4.8 1.9 1.9 !2.313 !!assign (resid 138 and name HAA# ) (resid 90 and (name HG1 or name HG2 )) 4.8 1.9 1.9 !2.319 !!assign (resid 138 and name HAA# ) (resid 57 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !2.35 !assign (resid 138 and name HAA# ) (resid 65 and name HB) 4.8 1.9 1.9 !2.404 assign (resid 138 and name HAA# ) (resid 146 and (name HG1 or name HG2 )) 4.8 1.9 1.9 !2.40 spin diff. ! - 2.137 5.43e4 !!assign (resid 138 and name HAA# ) (resid 57 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !2.14 assign (resid 138 and name HAA# ) (resid 54 and (name HB2 or name HB1 )) 4.8 1.9 1.9 !2.119 ! - 2.032 3.91e4 assign (resid 138 and name HAA# ) (resid 80 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !2.013 OR (resid 138 and name HAA# ) (resid 153 and name HB ) !4.8 1.9 1.9 !2.068 ! - 1.871 4.08e4 assign (resid 138 and name HAA# ) (resid 138 and name HAC#) 4.8 1.9 1.9 !1.87 OR (resid 138 and name HAA# ) (resid 166 and (name HB1 or name HB2 )) !4.8 1.9 1.9 !1.89 !assign (resid 138 and name HAA# ) (resid 51 and name HB) 4.8 1.9 1.9 !1.879 ! - 1.567 4.03e5 ovl., used height of symmetrical assign (resid 138 and name HAA# ) (resid 138 and name HAD# ) 3.3 1.3 1.3 !1.59 OR (resid 138 and name HAA# ) (resid 167 and name HB ) !3.3 1.3 1.3 !1.548 ! - 1.670 2.08e5 !!assign (resid 138 and name HAA# ) (resid 139 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !1.66 !!assign (resid 138 and name HAA# ) (resid 75 and name HG2 ) 4.8 1.9 1.9 !1.677 assign (resid 138 and name HAA# ) (resid 77 and (name HB1 or name HB2 ) ) 4.8 1.9 1.9 !1.692 !!assign (resid 138 and name HAA# ) (resid 96 and (name HB1 or name HB2 )) 4.8 1.9 1.9 1.639 ! - 1.299 4.44e5 assign (resid 138 and name HAA# ) (resid 165 and (name HB1 or name HB2 )) 3.3 1.3 1.3 !1.29 !assign (resid 138 and name HAA# ) (resid 153 and (name HG1# or name HG2# )) 3.3 1.3 1.3 !1.312 ! - 0.940 3.09e5 assign (resid 138 and name HAA# ) (resid 77 and (name HB1 or name HB2 )) 3.3 1.3 1.3 !0.93 !assign (resid 138 and name HAA# ) (resid 78 and (name HD1# or name HD2# )) 3.3 1.3 1.3 !0.936 !assign (resid 138 and name HAA# ) (resid 80 and (name HD1# or name HD2# )) 3.3 1.3 1.3 !0.94 !OR (resid 138 and name HAA# ) (resid 53 and (name HG1# or name HG2# )) !3.3 1.3 1.3 !0.961 !!assign (resid 138 and name HAA# ) (resid 103 and name HD1# ) 3.3 1.3 1.3 !0.94 !!assign (resid 138 and name HAA# ) (resid 154 and (name HG1# or name HG2# )) 3.3 1.3 1.3 !0.93 ! - 0.753 6.70e4 assign (resid 138 and name HAA# ) (resid 87 and name HD1# ) 4.8 1.9 1.9 !0.760 OR (resid 138 and name HAA# ) (resid 65 and (name HG1# or name HG2# )) !4.8 1.9 1.9 !0.74 !!assign (resid 138 and name HAA# ) (resid 94 and (name HD1# or name HD2# )) 4.8 1.9 1.9 !0.742 !!assign (resid 138 and name HAA# ) (resid 154 and (name HG1# or name HG2# )) 4.8 1.9 1.9 !0.74 !!assign (resid 138 and name HAA# ) (resid 103 and (name HG12 or name HG11 )) 4.8 1.9 1.9 !0.770 !assign (resid 138 and name HAA# ) (resid 80 and (name HD2# or name HD1# )) 4.8 1.9 1.9 !0.783 !assign (resid 138 and name HAA# ) (resid 78 and (name HD2# or name HD1# )) 4.8 1.9 1.9 !0.71 ! - 0.530 1.78e5 same as below, manually added assign (resid 138 and name HAA# ) (resid 167 and (name HG1# or name HG2# )) 4.8 1.9 1.9 !0.558 ! - 0.508 1.83e5 assign (resid 138 and name HAA# ) (resid 167 and (name HG2# or name HG1# )) 4.8 1.9 1.9 !0.482 !*** 13 Me (z=82) 14.3/1.87 HAC# ! - 7.466 2.50e4 (or the unassigned sc NHs of H139 or H169) assign (resid 138 and name HAC# ) (resid 95 and (name HE1 or name HE2 )) 4.8 1.9 1.9 !7.43 OR (resid 138 and name HAC# ) (resid 95 and (name HD1 or name HD2 )) !4.8 1.9 1.9 !7.45 !!assign (resid 138 and name HAC# ) (resid 148 and name HN ) 4.8 1.9 1.9 ! 7.42 !assign (resid 138 and name HAC# ) (resid 82 and (name HD1 or name HD2 )) 4.8 1.9 1.9 !7.53 ! - 7.249 1.17e5 assign (resid 138 and name HAC# ) (resid 95 and name HZ ) 4.8 1.9 1.9 !7.22 OR (resid 138 and name HAC# ) (resid 169 and name HD2 ) !4.8 1.9 1.9 !7.33 !only one of next 3 !assign (resid 138 and name HAC# ) (resid 82 and name HZ ) 4.8 1.9 1.9 !7.22 !assign (resid 138 and name HAC# ) (resid 82 and (name HE2 or name HE1)) 4.8 1.9 1.9 !7.28 !!assign (resid 138 and name HAC# ) (resid 87 and name HN ) 4.8 1.9 1.9 !7.266 ! - 7.107 1.14e5 assign (resid 138 and name HAC# ) (resid 139 and name HE1 ) 4.8 1.9 1.9 !7.107 inferred from this peak OR (resid 138 and name HAC# ) (resid 95 and name HZ ) !4.8 1.9 1.9 !7.22 !!assign (resid 138 and name HAC# ) (resid 56 and (name HD1 or name HD2 )) 4.8 1.9 1.9 !7.11 ! - 6.850 3.84e4 !see 6.666 below! assign (resid 138 and name HAC# ) (resid 169 and (name HE1 or name HE2 )) 4.8 1.9 1.9 !6.83 OR (resid 138 and name HAC# ) (resid 142 and (name HD1 or name HD2 )) !4.8 1.9 1.9 !6.82 ! - 6.666 3.50e4 assign (resid 138 and name HAC# ) (resid 142 and (name HD2 or name HD1 ) ) 4.8 1.9 1.9 !6.66 inferred? OR (resid 138 and name HAC# ) (resid 139 and name HD2 ) !4.8 1.9 1.9 !6.59? ! - 5.510 2.97e4 PCB methine 15? (also seen by HAD#!) assign (resid 138 and name HAC# ) (resid 138 and name HAP1 ) 4.8 1.9 1.9 !inferred !!assign (resid 138 and name HAC# ) (resid 132 and name HA ) 4.8 1.9 1.9 !5.535 ! - 5.078 2.21e4 assign (resid 138 and name HAC# ) (resid 153 and name HA ) 4.8 1.9 1.9 !5.077 !assign (resid 138 and name HAC# ) (resid 166 and name HA ) 4.8 1.9 1.9 !4.967 !!assign (resid 138 and name HAC# ) (resid 134 and name HA ) 4.8 1.9 1.9 !!assign (resid 138 and name HAC# ) (resid 82 and name HA ) 4.8 1.9 1.9 !5.04 ! - 3.096 8.28e4 assign (resid 138 and name HAC# ) (resid 169 and (name HB1 or name HB2 )) 5.3 2.1 2.1 !3.087 spin diff. !assign (resid 138 and name HAC# ) (resid 169 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !3.087 ! - 2.618 1.72e5 assign (resid 138 and name HAC# ) (resid 54 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !2.593 ! - 2.378 9.78e4 assign (resid 138 and name HAC# ) (resid 146 and (name HG1 or name HG2 )) 5.3 2.1 2.1 !2.40 spin diff. !assign (resid 138 and name HAC# ) (resid 146 and (name HG1 or name HG2 )) 4.8 1.9 1.9 !2.40 ! - 2.096 8.86e4 ovl. w. sinc? AND Me-7? !assign (resid 138 and name HAC# ) (resid 138 and name HAB#) 4.8 1.9 1.9 !2.10 assign (resid 138 and name HAC# ) (resid 54 and (name HB2 or name HB1 )) 4.8 1.9 1.9 !2.119 OR (resid 138 and name HAC# ) (resid 153 and name HB ) !4.8 1.9 1.9 !2.068 ! - 1.565 6.54e4 ovl.w. Me-17 weak assign (resid 138 and name HAC# ) (resid 167 and name HB ) 4.8 1.9 1.9 !1.548 !assign (resid 138 and name HAC# ) (resid 152 and name HB1 ) 4.8 1.9 1.9 !1.548 !assign (resid 138 and name HAC# ) (resid 138 and name HAD# ) 4.8 1.9 1.9 ! - 1.320 3.34e5 !assign (resid 138 and name HAC# ) (resid 135 and name HB ) 3.3 1.3 1.3 !1.33 assign (resid 138 and name HAC# ) (resid 153 and (name HG2# or name HG1# )) 3.3 1.3 1.3 !1.31 ! - 1.119 9.93e4 assign (resid 138 and name HAC# ) (resid 91 and name HB# ) 4.8 1.9 1.9 !1.117 OR (resid 138 and name HAC# ) (resid 143 and name HG ) !4.8 1.9 1.9 !1.120 OR (resid 138 and name HAC# ) (resid 166 and (name HB2 or name HB1 )) !4.8 1.9 1.9 !1.139 OR (resid 138 and name HAC# ) (resid 152 and name HG ) !4.8 1.9 1.9 !1.14 !assign (resid 138 and name HAC# ) (resid 39 and (name HG1# or name HG2# )) 4.8 1.9 1.9 1.132 !!assign (resid 138 and name HAC# ) (resid 104 and (name HG1# or name HG2# )) 4.8 1.9 1.9 !1.095 ! - 0.912 2.63e5 assign (resid 138 and name HAC# ) (resid 103 and name HD1# ) 3.3 1.3 1.3 !0.94 !assign (resid 138 and name HAC# ) (resid 51 and (name HG1# or name HG2# )) 3.3 1.3 1.3 !0.897 !assign (resid 138 and name HAC# ) (resid 53 and (name HG2# or name HG1# )) 3.3 1.3 1.3 !0.881 !!assign (resid 138 and name HAC# ) (resid 154 and (name HG1# or name HG2# )) 3.3 1.3 1.3 !0.930 !!assign (resid 138 and name HAC# ) (resid 131 and (name HD2# or name HD1# )) 3.3 1.3 1.3 !0.887 !!assign (resid 138 and name HAC# ) (resid 42 and (name HG2# or name HG1# )) 3.3 1.3 1.3 !0.93 !!assign (resid 138 and name HAC# ) (resid 80 and (name HD1# or name HD2# )) 3.3 1.3 1.3 !0.94 ! - 0.753 2.39e5 !!assign (resid 138 and name HAC# ) (resid 94 and (name HD1# or name HD2# )) 4.8 1.9 1.9 !0.742 assign (resid 138 and name HAC# ) (resid 87 and name HD1# ) 4.8 1.9 1.9 !0.76 OR (resid 138 and name HAC# ) (resid 154 and (name HG1# or name HG2# )) !4.8 1.9 1.9 !0.74 OR (resid 138 and name HAA# ) (resid 65 and (name HG1# or name HG2# )) !4.8 1.9 1.9 !0.74 !OR (resid 138 and name HAC# ) (resid 103 and (name HG12 or name HG11 )) !4.8 1.9 1.9 !0.77 !!assign (resid 138 and name HAC# ) (resid 80 and (name HD2# or name HD1# )) 4.8 1.9 1.9 !0.783 ! - 0.590 8.94e4 !assigned to 167 but that's redundant with 0.569 below !assign (resid 138 and name HAC# ) (resid 167 and (name HG1# or name HG2# )) 4.8 1.9 1.9 !0.558 !assign (resid 138 and name HAC# ) (resid 100 and (name HG2# or name HG1# )) 4.8 1.9 1.9 !0.60 !assign (resid 138 and name HAC# ) (resid 104 and (name HG2# or name HG1# )) 4.8 1.9 1.9 !0.61 ! - 0.569 8.63e4 assign (resid 138 and name HAC# ) (resid 167 and (name HG1# or name HG2# )) 3.3 1.3 1.3 !0.558 ! - 0.480 3.16e5 assign (resid 138 and name HAC# ) (resid 167 and (name HG2# or name HG1# )) 3.3 1.3 1.3 !0.482 OR (resid 138 and name HAC# ) (resid 165 and (name HD1# or name HD2# )) !3.3 1.3 1.3 !0.455 !assign (resid 138 and name HAC# ) (resid 143 and (name HD2# or name HG1# )) 3.3 1.3 1.3 !0.430 ! - 0.263 1.02e5 ! assign (resid 138 and name HAC# ) (resid 165 and (name HD1# or name HD2# )) 4.8 1.9 1.9 ! 0.25 !assign (resid 138 and name HAC# ) (resid 143 and (name HD1# or name HD2# )) 4.8 1.9 1.9 ! 0.23 !*** 7 Me (z=98) 11.81/2.10 HAB# ! - 6.648 9.86e4 assign (resid 138 and name HAB# ) (resid 139 and name HD2 ) 4.8 1.9 1.9 !6.59 ! - 5.796 4.12e5 ! methine 5? (also seen by HAE# and HAF#!) assign (resid 138 and name HAB# ) (resid 138 and name HAN1 ) 3.3 1.3 1.3 !inferred !!assign (resid 138 and name HAB# ) (resid 112 and name HA ) 3.3 1.3 1.3 !5.829 !!assign (resid 138 and name HAB# ) (resid 113 and name HA ) 3.3 1.3 1.3 !5.829 ! - 4.186 4.43e4 assign (resid 138 and name HAB# ) (resid 138 and name HA ) 4.8 1.9 1.9 !4.174 ! - 4.735 6.42e4 assign (resid 138 and name HAB# ) (resid 136 and name HA ) 4.8 1.9 1.9 !4.73 !!assign (resid 138 and name HAB# ) (resid 102 and name HA ) 4.8 1.9 1.9 !4.718 !!assign (resid 138 and name HAB# ) (resid 154 and name HA ) 4.8 1.9 1.9 !4.74 ! - 4.600 2.52e4 assign (resid 138 and name HAB# ) (resid 139 and name HA ) 4.8 1.9 1.9 !4.588 !!assign (resid 138 and name HAB# ) (resid 134 and (name HD1 or name HD2 )) 4.8 1.9 1.9 !4.590 ! - 4.314 2.93e4 ! - 4.032 3.10e4 assign (resid 138 and name HAB# ) (resid 137 and (name HD1 or name HD2 )) 4.8 1.9 1.9 !4.020 !assign (resid 138 and name HAB# ) (resid 114 and name HA ) 4.8 1.9 1.9 !4.06 ! - 3.906 2.43e4 assign (resid 138 and name HAB# ) (resid 91 and name HA ) 4.8 1.9 1.9 !3.909 OR (resid 138 and name HAB# ) (resid 135 and name HA ) !4.8 1.9 1.9 !3.887 !!assign (resid 138 and name HAB# ) (resid 142 and name HA ) 4.8 1.9 1.9 !3.942 !assign (resid 138 and name HAB# ) (resid 112 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !3.947 ! - 3.713 5.63e4 assign (resid 138 and name HAB# ) (resid 137 and (name HD2 or name HD1 )) 4.8 1.9 1.9 !3.70 !!assign (resid 138 and name HAB# ) (resid 85 and (name HA1 or name HA2 )) 4.8 1.9 1.9 !3.695 !assign (resid 138 and name HAB# ) (resid 87 and name HA ) 4.8 1.9 1.9 !3.72 !!assign (resid 138 and name HAB# ) (resid 143 and name HA ) 4.8 1.9 1.9 !.3.721 ! - 3.404 2.89e5 !3'-H = HBP1? assign (resid 138 and name HAB# ) (resid 138 and name HBP1 ) 3.3 1.3 1.3 !3.405 OR (resid 138 and name HAB# ) (resid 138 and (name HB1 or name HB2 )) !3.3 1.3 1.3 !3.397, or both? !!assign (resid 138 and name HAB# ) (resid 109 and name HA ) 3.3 1.3 1.3 !3.396 ! - 3.144 1.73e5 assign (resid 138 and name HAB# ) (resid 142 and (name HB2 or name HB1 )) 4.8 1.9 1.9 !3.160 !assign (resid 138 and name HAB# ) (resid 140 and name HA ) 4.8 1.9 1.9 !3.135 !!assign (resid 138 and name HAB# ) (resid 141 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !3.125 !!assign (resid 138 and name HAB# ) (resid 106 and name HA ) 4.8 1.9 1.9 !3.171 ! - 2.893 4.77e5 assign (resid 138 and name HAB# ) (resid 136 and (name HB1 or name HB2 )) 3.3 1.3 1.3 !2.880 ! - 2.766 1.47e5 assign (resid 138 and name HAB# ) (resid 139 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !2.72 OR (resid 138 and name HAB# ) (resid 138 and (name HB1 or name HB2 )) !4.8 1.9 1.9 !2.85 ! - 2.490 3.40e5 assign (resid 138 and name HAB# ) (resid 136 and (name HB2 or name HB1 )) 3.3 1.3 1.3 !2.470 ! - 2.343 9.70e4 assign (resid 138 and name HAB# ) (resid 90 and (name HG1 or name HG2 )) 4.8 1.9 1.9 !2.319 ! - 1.869 1.07e5 ovl. w. sinc? AND HAC#? !assign (resid 138 and name HAB# ) (resid 138 and name HAC#) 4.8 1.9 1.9 !1.87 assign (resid 138 and name HAB# ) (resid 90 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !1.855 ! - 1.592 1.86e5 assign (resid 138 and name HAB# ) (resid 138 and name HAE#) 4.8 1.9 1.9 !1.58 ! - 1.470 1.28e5 assign (resid 138 and name HAB# ) (resid 113 and (name HG11 or name HG12 )) 4.8 1.9 1.9 !1.470 !assign (resid 138 and name HAB# ) (resid 143 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !1.460 ! - 1.330 1.70e5 assign (resid 138 and name HAB# ) (resid 135 and name HB ) 4.8 1.9 1.9 !1.33 !assign (resid 138 and name HAB# ) (resid 153 and (name HG2# or name HG1# )) 4.8 1.9 1.9 !1.31 !!assign (resid 138 and name HAB# ) (resid 94 and (name HB2 or name HB1 )) 4.8 1.9 1.9 !1.364 ! - ~1.29 weak, ovl. w. 1.330 assign (resid 138 and name HAB# ) (resid 138 and name HAF# ) 4.8 1.9 1.9 !1.29 ! - 1.110 1.00e5 assign (resid 138 and name HAB# ) (resid 91 and name HB# ) 4.8 1.9 1.9 !1.117 !OR (resid 138 and name HAB# ) (resid 104 and (name HG1# or name HG2# )) !4.8 1.9 1.9 !1.095 !OR (resid 138 and name HAB# ) (resid 143 and name HG ) !4.8 1.9 1.9 !1.120 ! - 0.791 2.24e4 assign (resid 138 and name HAB# ) (resid 140 and (name HG1# or name HG2# )) 4.8 1.9 1.9 !0.812 OR (resid 138 and name HAB# ) (resid 103 and (name HG12 or name HG11 )) !4.8 1.9 1.9 !0.770 !OR (resid 138 and name HAB# ) (resid 106 and (name HG2# or name HG1# )) !4.8 1.9 1.9 !0.770 !!assign (resid 138 and name HAB# ) (resid 113 and name HG2# ) 4.8 1.9 1.9 !0.816 !!assign (resid 138 and name HAB# ) (resid 102 and (name HG2# or name HG1# )) 4.8 1.9 1.9 !0.820 !!assign (resid 138 and name HAB# ) (resid 87 and name HD1# ) 4.8 1.9 1.9 !0.760 !*** 17 Me (z=98) 11.81/1.59 HAD# ! - 7.558 1.63e5 (or the unassigned sc NHs of H139 or H169) !!assign (resid 138 and name HAD# ) (resid 92 and name HN ) 4.8 1.9 1.9 !7.553 assign (resid 138 and name HAD# ) (resid 82 and (name HD1 or name HD2 )) 4.8 1.9 1.9 !7.53 ! - 7.293 7.86e4 assign (resid 138 and name HAD# ) (resid 82 and (name HE1 or name HE2 )) 4.8 1.9 1.9 !7.28 OR (resid 138 and name HAD# ) (resid 87 and name HN ) !4.8 1.9 1.9 !7.266 !!assign (resid 138 and name HAD# ) (resid 169 and name HE1 ) 4.8 1.9 1.9 !7.330 ! - 6.130 4.69e4 assign (resid 138 and name HAD# ) (resid 54 and (name HD1 or name HD2 )) 4.8 1.9 1.9 !6.11 ! - 6.376 1.31e5 assign (resid 138 and name HAD# ) (resid 54 and (name HE1 or name HE2 )) 4.8 1.9 1.9 !6.35 ! - 6.858 3.84e4 assign (resid 138 and name HAD# ) (resid 142 and (name HD1 or name HD2 )) 4.8 1.9 1.9 !6.82 ! - 6.559 1.02e5 assign (resid 138 and name HAD# ) (resid 142 and (name HE1 or name HE2 )) 4.8 1.9 1.9 !6.530 !assign (resid 138 and name HAD# ) (resid 139 and name HD2 ) 4.8 1.9 1.9 !6.590 ! - 5.510 3.45e5 PCB methine 15? (also seen by HAC#!) assign (resid 138 and name HAD# ) (resid 138 and name HAP1 ) 3.3 1.3 1.3 !inferred !!assign (resid 138 and name HAD# ) (resid 51 and name HA ) 3.3 1.3 1.3 !5.47 !!assign (resid 138 and name HAD# ) (resid 132 and name HA ) 3.3 1.3 1.3 !5.5 !!assign (resid 138 and name HAD# ) (resid 170 and name HA ) 3.3 1.3 1.3 !5.56 ! - 5.048 3.97e4 assign (resid 138 and name HAD# ) (resid 82 and name HA ) 4.8 1.9 1.9 !5.040 !assign (resid 138 and name HAD# ) (resid 166 and name HA ) 4.8 1.9 1.9 !4.967 !assign (resid 138 and name HAD# ) (resid 153 and name HA ) 4.8 1.9 1.9 !5.077 ! - 4.059 6.23e4 assign (resid 138 and name HAD# ) (resid 86 and name HA ) 4.8 1.9 1.9 !4.049 ! - 3.708 1.39e5 !assign (resid 138 and name HAD# ) (resid 85 and (name HA1 or name HA2 )) 4.8 1.9 1.9 !3.695 assign (resid 138 and name HAD# ) (resid 82 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !3.69 OR (resid 138 and name HAD# ) (resid 87 and name HA ) !4.8 1.9 1.9 !3.72 !!assign (resid 138 and name HAD# ) (resid 143 and name HA ) 4.8 1.9 1.9 !3.721 !!assign (resid 138 and name HAD# ) (resid 145 and (name HB2 or name HB1 )) 4.8 1.9 1.9 !3.689 ! - 3.277 1.07e5 !!assign (resid 138 and name HAD# ) (resid 151 and (name HB2 or name HB1 )) 4.8 1.9 1.9 !3.279 assign (resid 138 and name HAD# ) (resid 82 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !3.25 ! - 2.726 1.33e5 !!assign (resid 138 and name HAD# ) (resid 139 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !2.72 assign (resid 138 and name HAD# ) (resid 86 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !2.715 !assign (resid 138 and name HAD# ) (resid 62 and (name HA2 or name HA1 )) 4.8 1.9 1.9 !2.709 ! - 2.581 1.35e5 assign (resid 138 and name HAD# ) (resid 86 and (name HB2 or name HB1 )) 4.8 1.9 1.9 !2.571 OR (resid 138 and name HAD# ) (resid 54 and (name HB1 or name HB2 )) !4.8 1.9 1.9 !2.593 ! - 1.831 5.77e4 sinc? !!assign (resid 138 and name HAD# ) (resid 93 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !1.826 !!assign (resid 138 and name HAD# ) (resid 155 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !1.855 ! - 1.87 7.13e4 weak ovl. w. sinc.? Me-13 assign (resid 138 and name HAD# ) (resid 138 and name HAC# ) 4.8 1.9 1.9 ! - 1.331 2.85e5 ovl. w sinc? !!assign (resid 138 and name HAD# ) (resid 135 and name HB ) 3.3 1.3 1.3 !1.33 assign (resid 138 and name HAD# ) (resid 87 and (name HG11 or name HG12 )) 3.3 1.3 1.3 !1.34 !assign (resid 138 and name HAD# ) (resid 153 and (name HG2# or name HG1# )) 3.3 1.3 1.3 !1.31 !!assign (resid 138 and name HAD# ) (resid 138 and name HAF# ) 3.3 1.3 1.3 !1.29 !!assign (resid 138 and name HAD# ) (resid 94 and (name HB2 or name HB1 )) 3.3 1.3 1.3 !1.364 ! - 1.160 3.70e4 assign (resid 138 and name HAD# ) (resid 80 and (name HB2 or name HB1 )) 4.8 1.9 1.9 !1.157 !!assign (resid 138 and name HAD# ) (resid 152 and name HG ) 4.8 1.9 1.9 !1.14 !assign (resid 138 and name HAD# ) (resid 166 and (name HB2 or name HB1 )) 4.8 1.9 1.9 !1.139 !assign (resid 138 and name HAD# ) (resid 39 and (name HG1# or name HG2# )) 4.8 1.9 1.9 1.132 !assign (resid 138 and name HAD# ) (resid 143 and name HG ) 4.8 1.9 1.9 !1.120 !!assign (resid 138 and name HAD# ) (resid 104 and (name HG1# or name HG2# )) 4.8 1.9 1.9 !1.095 ! - 0.936 7.19e4 !assign (resid 138 and name HAD# ) (resid 103 and name HD1# ) 4.8 1.9 1.9 !0.94 assign (resid 138 and name HAD# ) (resid 80 and (name HD1# or name HD2# )) 4.8 1.9 1.9 !0.94 OR (resid 138 and name HAD# ) (resid 77 and (name HB1 or name HB2 )) !4.8 1.9 1.9 !0.93 !!assign (resid 138 and name HAD# ) (resid 78 and (name HD1# or name HD2# )) 4.8 1.9 1.9 !0.936 !!assign (resid 138 and name HAD# ) (resid 154 and (name HG1# or name HG2# )) 4.8 1.9 1.9 !0.93 !assign (resid 138 and name HAD# ) (resid 53 and (name HG1# or name HG2# )) 4.8 1.9 1.9 !0.961 ! - 0.752 1.78e5 assign (resid 138 and name HAD# ) (resid 87 and name HD1# ) 4.8 1.9 1.9 !0.76 !!assign (resid 138 and name HAD# ) (resid 94 and (name HD1# or name HD2# )) 4.8 1.9 1.9 !0.742 !!assign (resid 138 and name HAD# ) (resid 154 and (name HG1# or name HG2# )) 4.8 1.9 1.9 !0.74 !!assign (resid 138 and name HAD# ) (resid 65 and (name HG1# or name HG2# )) 4.8 1.9 1.9 !0.74 !!assign (resid 138 and name HAD# ) (resid 78 and (name HD2# or name HD1# )) 4.8 1.9 1.9 !0.71 !!assign (resid 138 and name HAD# ) (resid 103 and (name HG12 or name HG11 )) 4.8 1.9 1.9 !0.770 !!assign (resid 138 and name HAD# ) (resid 80 and (name HD2# or name HD1# )) 4.8 1.9 1.9 !0.783 ! - 0.451 7.02e4 assign (resid 138 and name HAD# ) (resid 165 and (name HD1# or name HD2# )) 4.8 1.9 1.9 !0.455 OR (resid 138 and name HAD# ) (resid 143 and (name HD2# or name HD1# )) !4.8 1.9 1.9 !0.430 !!assign (resid 138 and name HAD# ) (resid 167 and (name HG2# or name HG1# )) 4.8 1.9 1.9 !0.482 ! - 0.235 2.36e5 assign (resid 138 and name HAD# ) (resid 138 and name HAA# ) 4.8 1.9 1.9 !0.23 !!assign (resid 138 and name HAD# ) (resid 143 and (name HD1# or name HD2# )) 4.8 1.9 1.9 !0.230 !!assign (resid 138 and name HAD# ) (resid 165 and (name HD2# or name HD1# )) 4.8 1.9 1.9 !0.250 ! - -0.239 6.58e4 assign (resid 138 and name HAD# ) (resid 87 and (name HG12 or name HG11 )) 4.8 1.9 1.9 !-0.27 !*** 3' Me (z=21) 23.8/1.58 HAE# ! - 1.29 4.97e5 ! assign (resid 138 and name HAE# ) (resid 138 and name HAF# ) 1.8 0.7 0.7 !1.29 ! - 2.10 7.90e4 assign (resid 138 and name HAE# ) (resid 138 and name HAB# ) 4.8 1.9 1.9 !2.10 ! - 2.556 4.31e5 !2-H = HBQ1 assign (resid 138 and name HAE# ) (resid 138 and name HBQ1 ) 1.8 0.7 0.7 !2.56 next bin, reverse is much stronger !assign (resid 138 and name HAE# ) (resid 86 and (name HB1 or name HB2 )) 3.3 1.3 1.3 !2.57 !!assign (resid 138 and name HAE# ) (resid 134 and (name HB2 or name HB1 )) 3.3 1.3 1.3 !2.59 !!assign (resid 138 and name HAE# ) (resid 54 and (name HB1 or name HB2 )) 3.3 1.3 1.3 !2.59 ! - 2.862 1.46e5 !assign (resid 138 and name HAE# ) (resid 138 and (name HB2 or name HB1 )) 4.8 1.9 1.9 !2.848 assign (resid 138 and name HAE# ) (resid 136 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !2.88 ! - 3.148 3.73e5 !3-H = HBR1 assign (resid 138 and name HAE# ) (resid 138 and name HBR1 ) 3.3 1.3 1.3 !3.15 !!assign (resid 138 and name HAE# ) (resid 140 and name HA ) 3.3 1.3 1.3 !3.135 !assign (resid 138 and name HAE# ) (resid 142 and (name HB2 or name HB1 )) 3.3 1.3 1.3 !3.16 !!assign (resid 138 and name HAE# ) (resid 106 and name HA ) 3.3 1.3 1.3 !3.17 !assign (resid 138 and name HAE# ) (resid 141 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !3.125 ! - 3.406 4.26e5 !3'-H = HBP1 assign (resid 138 and name HAE# ) (resid 138 and name HBP1 ) 3.3 1.3 1.3 !3.40 OR (resid 138 and name HAE# ) (resid 138 and (name HB1 or name HB2 )) !3.3 1.3 1.3 !3.397 ! - 4.186 7.99e4 assign (resid 138 and name HAE# ) (resid 138 and name HA ) 4.8 1.9 1.9 !4.174 ! - 5.796 1.72e5 ! methine 5? (also seen by HAF# and HAB#!) assign (resid 138 and name HAE# ) (resid 138 and name HAN1 ) 4.8 1.9 1.9 !assign (resid 138 and name HAE# ) (resid 112 and name HA ) 4.8 1.9 1.9 !assign (resid 138 and name HAE# ) (resid 113 and name HA ) 4.8 1.9 1.9 !*** 2 Me (z=43) 20.4/1.29 HAF# ! - 5.793 8.67e4 ! methine 5? (also seen by HAE# and HAB#!) assign (resid 138 and name HAF# ) (resid 138 and name HAN1 ) 4.8 1.9 1.9 !assign (resid 138 and name HAF# ) (resid 112 and name HA ) 4.8 1.9 1.9 !assign (resid 138 and name HAF# ) (resid 113 and name HA ) 4.8 1.9 1.9 ! - 4.058 2.30e5 assign (resid 138 and name HAF# ) (resid 86 and name HA ) 4.8 1.9 1.9 !4.049 ! - 3.714 4.25e4 assign (resid 138 and name HAF# ) (resid 87 and name HA ) 4.8 1.9 1.9 !3.72 !assign (resid 138 and name HAF# ) (resid 137 and (name HD2 or name HD1 )) 4.8 1.9 1.9 !3.70 !assign (resid 138 and name HAF# ) (resid 85 and (name HA1 or name HA2 )) 4.8 1.9 1.9 !3.695 ! - 3.404 1.49e5 !3'-H = HBP1 assign (resid 138 and name HAF# ) (resid 138 and name HBP1 ) 4.8 1.9 1.9 !3.40 !assign (resid 138 and name HAF# ) (resid 138 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !3.397 ! - 3.148 4.30e5 !3-H = HBR1 assign (resid 138 and name HAF# ) (resid 138 and name HBR1 ) 3.3 1.3 1.3 !3.15 !!assign (resid 138 and name HAF# ) (resid 106 and name HA ) 3.3 1.3 1.3 !!assign (resid 138 and name HAF# ) (resid 140 and name HA ) 3.3 1.3 1.3 !!assign (resid 138 and name HAF# ) (resid 142 and (name HB2 or name HB1 )) 3.3 1.3 1.3 !3.160 !!assign (resid 138 and name HAF# ) (resid 141 and (name HB1 or name HB2 )) 3.3 1.3 1.3 ! - 2.863 3.68e4 assign (resid 138 and name HAF# ) (resid 138 and (name HB2 or name HB1 )) 4.8 1.9 1.9 !2.848 !assign (resid 138 and name HAF# ) (resid 136 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !2.880 ! - 2.707 5.04e4 assign (resid 138 and name HAF# ) (resid 86 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !2.715 !assign (resid 138 and name HAF# ) (resid 139 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !2.72 ! - 2.557 7.22e5 !2-H = HBQ1 assign (resid 138 and name HAF# ) (resid 138 and name HBQ1 ) 1.8 0.7 0.7 !2.56 !!assign (resid 138 and name HAF# ) (resid 86 and (name HB2 or name HB1 )) 1.8 0.7 0.7 !2.57 !!assign (resid 138 and name HAF# ) (resid 134 and (name HB2 or name HB1 )) 1.8 0.7 0.7 !2.59 !!assign (resid 138 and name HAF# ) (resid 54 and (name HB1 or name HB2 )) 1.8 0.7 0.7 !2.59 ! - 2.093 4.48e4 assign (resid 138 and name HAF# ) (resid 138 and name HAB# ) 4.8 1.9 1.9 !2.1 !assign (resid 138 and name HAF# ) (resid 137 and (name HG1 or name HG2 )) 4.8 1.9 1.9 !2.12 ! - 1.585 5.99e5 assign (resid 138 and name HAF# ) (resid 138 and name HAE# ) 1.8 0.7 0.7 !1.58 !! ****************** 3-ALA 2.5e3 weakest 45e3 strongest ****************** !! bins: (2.5e3 <-> 8e3) 4.8A+/-40%; (8e3 <-> 22e3) 3.3A+/-40%; (22e3 <-> 45e3) 1.8 +/-40% !*** 3'-H (HBP1) 3.40/50.50 ppm ! - 1.27 5.5e3 assign (resid 138 and name HBP1 ) (resid 138 and name HAF# ) 4.8 1.9 1.9 !1.29 ! - 1.58 15.4e3 assign (resid 138 and name HBP1 ) (resid 138 and name HAE# ) 3.3 1.3 1.3 !1.58 ! - 2.09 5.6e3 assign (resid 138 and name HBP1 ) (resid 138 and name HAB# ) 4.8 1.9 1.9 !2.10 ! - 2.55 3.3e3 assign (resid 138 and name HBP1 ) (resid 138 and name HBQ1 ) 4.8 1.9 1.9 !2.56 ! - 2.84 4.0e3 assign (resid 138 and name HBP1 ) (resid 138 and (name HB2 or name HB1 )) 4.8 1.9 1.9 !2.848 !assign (resid 138 and name HBP1 ) (resid 136 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !2.880 ! - 3.14 7.2e3 assign (resid 138 and name HBP1 ) (resid 138 and name HBR1 ) 4.8 1.9 1.9 !3.15 ! - 4.17 2.8e3 assign (resid 138 and name HBP1 ) (resid 138 and name HA ) 4.8 1.9 1.9 !4.174 ! - 5.77 8.2e3 assign (resid 138 and name HBP1 ) (resid 138 and name HAN1 ) 3.3 1.3 1.3 !5.79 !*** 2-H (HBQ1) 2.55/38.92 ppm ! - 1.27 45.3e3 assign (resid 138 and name HBQ1 ) (resid 138 and name HAF# ) 1.8 0.7 0.7 !1.29 ! - 1.57 37.4e3 assign (resid 138 and name HBQ1 ) (resid 138 and name HAE# ) 1.8 0.7 0.7 !1.58 ! - 2.80/2.83 2.9e3 assign (resid 138 and name HBQ1 ) (resid 138 and (name HB2 or name HB1 )) 4.8 1.9 1.9 !2.85 ! - 3.13 15.1e3 assign (resid 138 and name HBQ1 ) (resid 138 and name HBR1 ) 3.3 1.3 1.3 !3.15 ! - 3.385 6.7e3 assign (resid 138 and name HBQ1 ) (resid 138 and name HBP1 ) 4.8 1.9 1.9 !3.39 ! - 4.05 3.0e3 assign (resid 138 and name HBQ1 ) (resid 86 and name HA ) 4.8 1.9 1.9 !4.05 ! - 5.76? 2.6e3 assign (resid 138 and name HBQ1 ) (resid 138 and name HAN1 ) 4.8 1.9 1.9 !5.79 ! - 6.40? 3.1e3 !*** 18-CH2 (HAQ1) 1.54/18.31 ppm ! - 0.21 10.0e3 assign (resid 138 and name HAQ1 ) (resid 138 and name HAA# ) 3.3 1.3 1.3 !0.23 ! - 0.93 3.5e3 assign (resid 138 and name HAQ1 ) (resid 77 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !0.93 ! - 1.30 12.5e3 assign (resid 138 and name HAQ1 ) (resid 138 and name HAQ2 ) 1.8 0.7 0.7 !1.30 !!assign (resid 138 and name HAQ1 ) (resid 165 and (name HB1 or name HB2 )) 3.3 1.3 1.3 !1.29 !!assign (resid 138 and name HAQ1 ) (resid 153 and (name HG2# or name HG1# )) 3.3 1.3 1.3 !1.312 ! - 6.34? 2.5e3 assign (resid 138 and name HAQ1 ) (resid 54 and (name HE1 or name HE2 )) 4.8 1.9 1.9 !6.35 ! - 6.95? 2.5e3 ! - 7.60? 2.4e3 (or the unassigned sc NHs of H139 or H169) assign (resid 138 and name HAQ1 ) (resid 82 and (name HD1 or name HD2 )) 4.8 1.9 1.9 !7.53 OR (resid 138 and name HAQ1 ) (resid 63 and name HN ) !4.8 1.9 1.9 !7.559 !assign (resid 138 and name HAQ1 ) (resid 139 and (name HE2 or name HD1 )) 4.8 1.9 1.9 !7.6? !assign (resid 138 and name HAQ1 ) (resid 169 and name HD1 ) 4.8 1.9 1.9 !7.6? !*** 18-CH2 (HAQ2) 1.32/18.31 ppm ! - 0.21 10.7e3 assign (resid 138 and name HAQ2 ) (resid 138 and name HAA# ) 3.3 1.3 1.3 !0.23 ! - 0.49 2.6e3 assign (resid 138 and name HAQ2 ) (resid 167 and (name HG2# or name HG1# )) 4.8 1.9 1.9 !0.482 ! - 0.92 3.4e3 assign (resid 138 and name HAQ2 ) (resid 77 and (name HB1 or name HB2 )) 4.8 1.9 1.9 !0.93 ! - 1.54 11.9e3 assign (resid 138 and name HAQ2 ) (resid 138 and name HAQ1 ) 1.8 0.7 0.7 !1.54 ! - 3.57? 2.7e3 ! - 7.59? 3.1e3 (or the unassigned sc NHs of H139 or H169) !assign (resid 138 and name HAQ2 ) (resid 63 and name HN ) 4.8 1.9 1.9 !7.559 assign (resid 138 and name HAQ2 ) (resid 82 and (name HD1 or name HD2 )) 4.8 1.9 1.9 !7.53
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