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 |
|
|
512608 |
2lb5   |
17546 | cing | 1-original | 7 | XPLOR/CNS | distance | NOE | ambi |
assign (resid 31 and name HA ) (resid 34 and name HN ) 3.2 1.3 1.3 assign (resid 31 and (name HB2 or name HB1 )) (resid 32 and name HN ) 3.5 3.5 1.4 assign (resid 31 and (name HD1# or name HD2# )) (resid 196 and name HN ) 3.4 3.4 1.4 !added 0.5A to 2.9 2.9 1.2 assign (resid 31 and (name HD1# or name HD2# )) (resid 32 and name HN ) 3.7 3.7 1.5 assign (resid 32 and name HA ) (resid 32 and name HN ) 2.9 2.9 1.2 assign (resid 32 and name HA ) (resid 34 and name HN ) 3.6 1.4 1.4 assign (resid 32 and name HA ) (resid 35 and name HN ) 3.6 1.4 1.4 assign (resid 32 and (name HB1 or name HB2 )) (resid 32 and name HN ) 2.5 2.5 1.0 assign (resid 32 and name HN ) (resid 33 and (name HB2 or name HB1 )) 3.5 3.5 1.4 assign (resid 32 and name HN ) (resid 33 and name HN ) 3.8 1.5 1.5 assign (resid 33 and name HA ) (resid 34 and name HN ) 3.4 1.4 1.4 assign (resid 33 and (name HG1 or name HG2 )) (resid 34 and name HN ) 3.2 3.2 1.3 assign (resid 33 and (name HG1 or name HG2 )) (resid 36 and name HN ) 3.7 3.7 1.5 assign (resid 33 and name HN ) (resid 34 and name HN ) 3.1 1.2 1.2 assign (resid 34 and name HA ) (resid 34 and name HN ) 3.1 3.1 1.2 assign (resid 34 and name HA ) (resid 37 and name HN ) 3.1 1.2 1.2 assign (resid 34 and name HB ) (resid 34 and name HN ) 2.6 2.6 1.0 assign (resid 34 and (name HG2# or name HD1# )) (resid 34 and name HN ) 2.1 2.1 0.8 assign (resid 34 and (name HG2# or name HD1# )) (resid 35 and name HN ) 2.3 2.3 0.9 assign (resid 34 and (name HG2# or name HD1# )) (resid 37 and name HN ) 2.9 2.9 1.2 !added 0.5A to 2.4 2.4 1.0 assign (resid 34 and (name HG2# or name HD1# )) (resid 38 and name HN ) 2.6 2.6 1.0 assign (resid 34 and name HN ) (resid 35 and name HN ) 3.2 1.3 1.3 assign (resid 35 and name HA ) (resid 35 and name HN ) 3.4 3.4 1.4 assign (resid 35 and (name HD1# or name HD2# )) (resid 35 and name HN ) 2.8 2.8 1.1 assign (resid 35 and (name HD2# or name HD1# )) (resid 195 and name HN ) 2.8 2.8 1.1 assign (resid 35 and name HG ) (resid 34 and name HN ) 2.9 1.2 1.2 assign (resid 35 and name HG ) (resid 36 and name HN ) 3.2 3.2 1.3 !added 0.5A to 2.7 1.1 1.1 assign (resid 36 and name HA ) (resid 37 and name HN ) 2.7 1.1 1.1 assign (resid 36 and (name HB1 or name HB2 )) (resid 37 and name HN ) 1.9 1.9 0.8 assign (resid 36 and (name HD2 or name HD1 )) (resid 37 and name HN ) 3.4 3.4 1.3 assign (resid 36 and (name HG1 or name HG2 )) (resid 67 and name HN ) 3.4 3.4 1.4 assign (resid 36 and name HN ) (resid 34 and (name HG2# or name HD1# )) 2.7 2.7 1.1 assign (resid 36 and name HN ) (resid 35 and name HN ) 3.0 1.2 1.2 assign (resid 36 and name HN ) (resid 36 and name HA ) 2.5 1.0 1.0 assign (resid 36 and name HN ) (resid 36 and (name HB1 or name HB2 )) 1.7 1.7 0.7 assign (resid 36 and name HN ) (resid 36 and (name HD1 or name HD2 )) 3.4 3.4 1.4 assign (resid 36 and name HN ) (resid 36 and (name HD2 or name HD1 )) 3.6 3.6 1.4 assign (resid 36 and name HN ) (resid 38 and name HG2# ) 3.1 3.1 1.2 !added 0.5A to 2.6 2.6 1.0 assign (resid 37 and name HA ) (resid 37 and name HN ) 2.2 2.2 0.9 assign (resid 37 and name HA ) (resid 38 and name HN ) 2.6 1.1 1.1 assign (resid 37 and name HA ) (resid 40 and name HN ) 3.1 1.2 1.2 assign (resid 37 and name HB# ) (resid 37 and name HN ) 1.7 1.7 0.7 assign (resid 37 and name HB# ) (resid 38 and name HN ) 2.5 2.5 1.0 assign (resid 37 and name HB# ) (resid 40 and name HN ) 3.5 3.5 1.4 assign (resid 37 and name HN ) (resid 38 and name HN ) 2.5 1.0 1.0 assign (resid 38 and name HA ) (resid 38 and name HN ) 3.3 3.3 1.3 assign (resid 38 and name HB ) (resid 39 and name HN ) 2.6 1.1 1.1 assign (resid 38 and name HG2# ) (resid 37 and name HN ) 2.5 2.5 1.0 assign (resid 38 and name HG2# ) (resid 38 and name HN ) 2.3 2.3 0.9 assign (resid 38 and name HN ) (resid 39 and name HB ) 3.3 1.3 1.3 assign (resid 38 and name HN ) (resid 39 and (name HG1# or name HG2# )) 3.6 3.6 1.4 assign (resid 39 and name HA ) (resid 40 and name HN ) 3.7 1.5 1.5 assign (resid 39 and name HB ) (resid 67 and name HN ) 2.6 1.0 1.0 assign (resid 39 and (name HG1# or name HG2# )) (resid 40 and name HN ) 2.6 2.6 1.0 assign (resid 39 and (name HG1# or name HG2# )) (resid 67 and name HN ) 2.8 2.8 1.1 assign (resid 39 and (name HG2# or name HG1# )) (resid 40 and name HN ) 2.8 2.8 1.1 assign (resid 39 and (name HG2# or name HG1# )) (resid 51 and name HN ) 2.5 2.5 1.0 assign (resid 39 and name HN ) (resid 36 and name HA ) 3.1 1.2 1.2 assign (resid 39 and name HN ) (resid 37 and name HB# ) 3.2 3.2 1.3 assign (resid 39 and name HN ) (resid 39 and name HA ) 2.7 1.1 1.1 assign (resid 39 and name HN ) (resid 39 and name HB ) 2.6 1.0 1.0 assign (resid 39 and name HN ) (resid 39 and (name HG1# or name HG2# )) 2.0 2.0 0.8 assign (resid 39 and name HN ) (resid 39 and (name HG2# or name HG1# )) 1.8 1.8 0.7 assign (resid 39 and name HN ) (resid 40 and (name HG1 or name HG2 )) 3.6 3.6 1.4 assign (resid 39 and name HN ) (resid 40 and name HN ) 2.9 1.2 1.2 assign (resid 39 and name HN ) (resid 66 and name HB# ) 2.6 2.6 1.0 assign (resid 40 and name HA ) (resid 40 and name HN ) 3.1 3.1 1.2 assign (resid 40 and name HA ) (resid 44 and name HN ) 3.0 1.2 1.2 !added 0.5A to 2.5 1.0 1.0 assign (resid 40 and (name HB1 or name HB2 )) (resid 40 and name HN ) 2.3 2.3 0.9 assign (resid 40 and (name HG1 or name HG2 )) (resid 40 and name HN ) 2.8 2.8 1.1 assign (resid 40 and name HN ) (resid 41 and name HN ) 3.4 1.3 1.3 assign (resid 40 and name HN ) (resid 68 and name HB# ) 3.2 3.2 1.3 assign (resid 42 and name HA ) (resid 44 and name HN ) 3.4 1.3 1.3 assign (resid 42 and name HB ) (resid 43 and name HN ) 2.7 1.1 1.1 assign (resid 42 and (name HG1# or name HG2# )) (resid 43 and name HN ) 3.2 3.2 1.3 assign (resid 42 and name HN ) (resid 41 and name HN ) 3.5 1.4 1.4 assign (resid 43 and name HA ) (resid 45 and name HN ) 3.6 1.4 1.4 assign (resid 43 and name HN ) (resid 44 and name HN ) 3.2 1.3 1.3 assign (resid 44 and name HA ) (resid 44 and name HN ) 2.1 2.1 0.8 assign (resid 44 and name HA ) (resid 45 and name HN ) 3.2 1.3 1.3 assign (resid 44 and name HA ) (resid 47 and name HN ) 3.7 1.5 1.5 assign (resid 44 and name HB# ) (resid 45 and name HN ) 2.2 2.2 0.9 assign (resid 44 and name HN ) (resid 45 and name HN ) 2.3 0.9 0.9 assign (resid 45 and name HA ) (resid 45 and name HN ) 2.5 2.5 1.0 assign (resid 45 and (name HB1 or name HB2 )) (resid 45 and name HN ) 2.6 2.6 1.0 assign (resid 45 and (name HB2 or name HB1 )) (resid 45 and name HN ) 2.5 2.5 1.0 assign (resid 45 and (name HD1 or name HD2 )) (resid 45 and name HN ) 3.2 3.2 1.3 assign (resid 46 and (name HB1 or name HB2 )) (resid 47 and name HN ) 3.2 3.2 1.3 assign (resid 46 and (name HB1 or name HB2 )) (resid 48 and name HN ) 2.7 2.7 1.1 assign (resid 46 and (name HB2 or name HB1 )) (resid 47 and name HN ) 3.7 3.7 1.5 assign (resid 46 and (name HB2 or name HB1 )) (resid 48 and name HN ) 3.2 3.2 1.3 assign (resid 46 and (name HD1# or name HD2# )) (resid 46 and name HN ) 2.1 2.1 0.9 assign (resid 46 and (name HD1# or name HD2# )) (resid 47 and name HN ) 3.2 3.2 1.3 assign (resid 46 and name HN ) (resid 44 and name HB# ) 3.3 3.3 1.3 assign (resid 46 and name HN ) (resid 45 and name HA ) 3.0 1.2 1.2 assign (resid 46 and name HN ) (resid 45 and (name HB1 or name HB2 )) 3.1 3.1 1.2 assign (resid 46 and name HN ) (resid 45 and (name HB2 or name HB1 )) 2.9 2.9 1.2 assign (resid 46 and name HN ) (resid 45 and name HN ) 2.7 1.1 1.1 assign (resid 46 and name HN ) (resid 46 and name HA ) 2.5 1.0 1.0 assign (resid 46 and name HN ) (resid 46 and (name HB1 or name HB2 )) 2.6 2.6 1.0 assign (resid 46 and name HN ) (resid 46 and (name HB2 or name HB1 )) 3.3 3.3 1.3 assign (resid 46 and name HN ) (resid 47 and name HN ) 3.1 1.2 1.2 assign (resid 46 and name HN ) (resid 48 and name HN ) 2.9 1.2 1.2 assign (resid 47 and (name HA1 or name HA2 )) (resid 47 and name HN ) 2.1 2.1 0.8 assign (resid 47 and (name HA1 or name HA2 )) (resid 48 and name HN ) 2.3 2.3 0.9 assign (resid 47 and name HN ) (resid 48 and name HN ) 2.6 1.1 1.1 assign (resid 48 and name HG2# ) (resid 48 and name HN ) 2.5 2.5 1.0 assign (resid 50 and name HA ) (resid 51 and name HN ) 3.2 1.3 1.3 assign (resid 50 and (name HG1 or name HG2 )) (resid 169 and name HN ) 4.1 4.1 1.6 assign (resid 50 and (name HG1 or name HG2 )) (resid 68 and name HN ) 3.8 3.8 1.5 assign (resid 51 and name HA ) (resid 51 and name HN ) 3.0 3.0 1.2 assign (resid 51 and name HB ) (resid 167 and name HN ) 4.5 1.8 1.8 assign (resid 51 and name HB ) (resid 169 and name HN ) 4.2 1.7 1.7 assign (resid 51 and name HB ) (resid 51 and name HN ) 2.8 2.8 1.1 assign (resid 51 and (name HG1# or name HG2# )) (resid 167 and name HN ) 3.2 3.2 1.3 assign (resid 51 and (name HG1# or name HG2# )) (resid 169 and name HN ) 2.7 2.7 1.1 assign (resid 51 and (name HG1# or name HG2# )) (resid 52 and name HN ) 2.6 2.6 1.0 assign (resid 52 and name HA ) (resid 53 and name HN ) 3.0 1.2 1.2 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 ) 3.7 1.5 1.5 assign (resid 52 and (name HB1 or name HB2 )) (resid 66 and name HN ) 3.0 3.0 1.2 assign (resid 52 and (name HB1 or name HB2 )) (resid 68 and name HN ) 3.3 3.3 1.3 assign (resid 52 and name HN ) (resid 168 and name HA ) 3.1 1.2 1.2 assign (resid 52 and name HN ) (resid 169 and name HN ) 4.5 1.8 1.8 assign (resid 53 and (name HG1# or name HG2# )) (resid 164 and name HN ) 3.8 3.8 1.5 assign (resid 53 and (name HG1# or name HG2# )) (resid 54 and name HN ) 3.2 3.2 1.3 assign (resid 53 and name HN ) (resid 66 and name HB# ) 2.8 2.8 1.1 assign (resid 53 and name HN ) (resid 66 and name HN ) 3.6 1.4 1.4 assign (resid 54 and name HA ) (resid 165 and name HN ) 4.5 1.8 1.8 assign (resid 54 and (name HB1 or name HB2 )) (resid 165 and name HN ) 3.9 3.9 1.6 assign (resid 54 and (name HD1 or name HD2 )) (resid 164 and name HN ) 4.4 4.4 1.8 assign (resid 54 and name HN ) (resid 165 and name HN ) 4.7 1.9 1.9 assign (resid 54 and name HN ) (resid 167 and name HN ) 4.8 1.9 1.9 assign (resid 56 and name HA ) (resid 57 and name HN ) 2.9 1.2 1.2 assign (resid 57 and (name HB1 or name HB2 )) (resid 57 and name HN ) 2.9 2.9 1.2 assign (resid 57 and (name HB2 or name HB1 )) (resid 57 and name HN ) 2.8 2.8 1.1 assign (resid 58 and (name HB1 or name HB2 )) (resid 60 and name HN ) 3.1 3.1 1.2 assign (resid 59 and name HA ) (resid 60 and name HN ) 2.8 1.1 1.1 assign (resid 59 and (name HG1 or name HG2 )) (resid 60 and name HN ) 3.7 3.7 1.5 assign (resid 61 and name HA ) (resid 57 and name HN ) 3.6 1.4 1.4 assign (resid 61 and name HA ) (resid 62 and name HN ) 3.2 1.3 1.3 assign (resid 61 and (name HB1 or name HB2 )) (resid 62 and name HN ) 3.7 3.7 1.5 assign (resid 61 and (name HB2 or name HB1 )) (resid 62 and name HN ) 3.6 3.6 1.4 assign (resid 62 and (name HA1 or name HA2 )) (resid 63 and name HN ) 3.2 3.2 1.3 assign (resid 62 and (name HA2 or name HA1 )) (resid 63 and name HN ) 3.1 3.1 1.3 assign (resid 62 and name HN ) (resid 63 and name HN ) 3.7 1.5 1.5 assign (resid 62 and name HN ) (resid 81 and name HG2# ) 3.7 3.7 1.5 assign (resid 63 and name HA ) (resid 64 and name HN ) 3.6 1.4 1.4 assign (resid 63 and name HB ) (resid 63 and name HN ) 3.7 3.7 1.5 assign (resid 63 and name HG2# ) (resid 82 and name HN ) 2.8 2.8 1.1 assign (resid 64 and name HA ) (resid 65 and name HN ) 3.0 1.2 1.2 assign (resid 64 and name HB ) (resid 64 and name HN ) 3.7 3.7 1.5 assign (resid 64 and (name HG1# or name HG2# )) (resid 64 and name HN ) 2.6 2.6 1.0 assign (resid 64 and (name HG1# or name HG2# )) (resid 79 and name HN ) 2.8 2.8 1.1 assign (resid 65 and name HA ) (resid 66 and name HN ) 2.3 0.9 0.9 assign (resid 65 and name HB ) (resid 65 and name HN ) 3.6 3.6 1.5 assign (resid 65 and name HB ) (resid 66 and name HN ) 3.4 1.3 1.3 assign (resid 65 and (name HG1# or name HG2# )) (resid 65 and name HN ) 2.3 2.3 0.9 assign (resid 65 and (name HG1# or name HG2# )) (resid 66 and name HN ) 1.9 1.9 0.7 assign (resid 65 and name HN ) (resid 66 and name HB# ) 3.4 3.4 1.3 assign (resid 65 and name HN ) (resid 66 and name HN ) 3.4 1.3 1.3 assign (resid 66 and name HA ) (resid 67 and name HN ) 2.2 0.9 0.9 assign (resid 66 and name HB# ) (resid 66 and name HN ) 2.1 2.1 0.9 assign (resid 66 and name HB# ) (resid 67 and name HN ) 2.2 2.2 0.9 assign (resid 66 and name HN ) (resid 78 and (name HD1# or name HD2# )) 1.9 1.9 0.8 assign (resid 67 and name HA ) (resid 68 and name HN ) 3.0 1.2 1.2 assign (resid 67 and (name HB1 or name HB2 )) (resid 68 and name HN ) 2.7 2.7 1.1 assign (resid 67 and name HN ) (resid 68 and name HN ) 3.6 1.4 1.4 assign (resid 67 and name HN ) (resid 78 and (name HD1# or name HD2# )) 2.6 2.6 1.1 assign (resid 67 and name HN ) (resid 78 and (name HD2# or name HD1# )) 2.4 2.4 1.0 assign (resid 68 and name HA ) (resid 69 and name HN ) 2.4 1.0 1.0 assign (resid 68 and name HB# ) (resid 68 and name HN ) 2.7 2.7 1.1 assign (resid 68 and name HB# ) (resid 69 and name HN ) 2.3 2.3 0.9 assign (resid 69 and name HA ) (resid 69 and name HN ) 3.3 3.3 1.3 assign (resid 69 and name HA ) (resid 70 and name HN ) 3.6 1.4 1.4 assign (resid 69 and (name HB1 or name HB2 )) (resid 69 and name HN ) 3.4 3.4 1.3 assign (resid 69 and (name HG1 or name HG2 )) (resid 69 and name HN ) 2.7 2.7 1.1 assign (resid 70 and (name HA1 or name HA2 )) (resid 70 and name HN ) 3.3 3.3 1.3 assign (resid 73 and (name HB2 or name HB1 )) (resid 73 and name HN ) 2.4 2.4 1.0 assign (resid 73 and (name HG1 or name HG2 )) (resid 74 and name HN ) 1.8 1.8 0.7 assign (resid 74 and name HN ) (resid 72 and name HA ) 3.3 1.3 1.3 assign (resid 75 and name HA ) (resid 76 and name HN ) 2.9 1.2 1.2 assign (resid 75 and (name HB1 or name HB2 )) (resid 76 and name HN ) 3.0 3.0 1.2 assign (resid 75 and (name HB2 or name HB1 )) (resid 76 and name HN ) 3.0 3.0 1.2 assign (resid 76 and (name HB1 or name HB2 )) (resid 76 and name HN ) 2.4 2.4 1.0 assign (resid 78 and (name HB1 or name HB2 )) (resid 78 and name HN ) 2.9 2.9 1.2 assign (resid 78 and (name HD1# or name HD2# )) (resid 78 and name HN ) 3.0 3.0 1.2 assign (resid 78 and (name HD2# or name HD1# )) (resid 78 and name HN ) 3.5 3.5 1.4 assign (resid 78 and (name HD2# or name HD1# )) (resid 79 and name HN ) 2.9 2.9 1.2 assign (resid 78 and name HG ) (resid 79 and name HN ) 3.8 1.5 1.5 assign (resid 79 and (name HA1 or name HA2 )) (resid 79 and name HN ) 2.8 2.8 1.1 assign (resid 79 and (name HA2 or name HA1 )) (resid 79 and name HN ) 3.1 3.1 1.2 assign (resid 83 and name HA ) (resid 84 and name HN ) 2.7 1.1 1.1 assign (resid 83 and (name HB1 or name HB2 )) (resid 84 and name HN ) 2.6 2.6 1.0 assign (resid 85 and (name HA1 or name HA2 )) (resid 85 and name HN ) 3.2 3.2 1.3 assign (resid 85 and (name HA1 or name HA2 )) (resid 86 and name HN ) 2.8 2.8 1.1 assign (resid 86 and name HA ) (resid 86 and name HN ) 2.8 2.8 1.1 assign (resid 86 and (name HB1 or name HB2 )) (resid 86 and name HN ) 3.1 3.1 1.2 assign (resid 86 and (name HB1 or name HB2 )) (resid 87 and name HN ) 3.8 3.8 1.5 assign (resid 86 and (name HB2 or name HB1 )) (resid 86 and name HN ) 3.3 3.3 1.3 assign (resid 86 and (name HB2 or name HB1 )) (resid 87 and name HN ) 3.8 3.8 1.5 assign (resid 87 and name HA ) (resid 87 and name HN ) 3.0 3.0 1.2 assign (resid 87 and name HB ) (resid 87 and name HN ) 3.4 3.4 1.3 assign (resid 87 and (name HD1# or name HG2# )) (resid 87 and name HN ) 3.7 3.7 1.5 assign (resid 87 and (name HG11 or name HG12 )) (resid 87 and name HN ) 3.3 3.3 1.3 !assign (resid 87 and (name HG2# or name HD1# )) (resid 82 and name HN ) 3.4 3.4 1.4 assign (resid 87 and (name HG2# or name HD1# )) (resid 87 and name HN ) 3.3 3.3 1.3 assign (resid 90 and (name HB1 or name HB2 )) (resid 91 and name HN ) 2.9 2.9 1.1 assign (resid 90 and (name HG2 or name HG1 )) (resid 91 and name HN ) 3.7 3.7 1.5 assign (resid 91 and name HA ) (resid 91 and name HN ) 3.3 3.3 1.3 assign (resid 91 and name HA ) (resid 92 and name HN ) 3.6 1.4 1.4 assign (resid 91 and name HB# ) (resid 91 and name HN ) 2.8 2.8 1.1 assign (resid 91 and name HB# ) (resid 92 and name HN ) 3.2 3.2 1.3 assign (resid 91 and name HN ) (resid 92 and name HN ) 3.6 1.4 1.4 assign (resid 92 and (name HB1 or name HB2 )) (resid 92 and name HN ) 3.1 3.1 1.2 assign (resid 92 and name HN ) (resid 93 and (name HG1 or name HG2 )) 3.2 3.2 1.3 assign (resid 93 and (name HB1 or name HB2 )) (resid 94 and name HN ) 2.9 2.9 1.2 assign (resid 96 and (name HD1 or name HD2 )) (resid 96 and name HN ) 3.6 3.6 1.4 assign (resid 96 and (name HD2 or name HD1 )) (resid 162 and name HN ) 3.5 3.5 1.4 assign (resid 96 and (name HD2 or name HD1 )) (resid 96 and name HN ) 3.5 3.5 1.4 assign (resid 97 and name HA ) (resid 97 and name HN ) 3.0 3.0 1.2 assign (resid 97 and (name HB1 or name HB2 )) (resid 97 and name HN ) 2.5 2.5 1.0 assign (resid 97 and (name HB2 or name HB1 )) (resid 97 and name HN ) 3.0 3.0 1.2 assign (resid 97 and (name HD1# or name HD2# )) (resid 94 and name HN ) 3.2 3.2 1.3 assign (resid 97 and (name HD1# or name HD2# )) (resid 97 and name HN ) 2.6 2.6 1.0 assign (resid 97 and name HN ) (resid 98 and name HN ) 3.2 1.3 1.3 assign (resid 98 and name HA ) (resid 127 and name HN ) 4.0 1.6 1.6 !added 1A to 3.0 1.2 1.2 , ovl. with water assign (resid 98 and name HA ) (resid 98 and name HN ) 3.7 3.7 1.5 assign (resid 98 and name HB# ) (resid 98 and name HN ) 2.4 2.4 1.0 assign (resid 98 and name HB# ) (resid 99 and name HN ) 3.5 3.5 1.4 assign (resid 99 and (name HB1 or name HB2 )) (resid 99 and name HN ) 3.5 3.5 1.4 !assign (resid 99 and (name HG1 or name HG2 )) (resid 101 and name HN ) 3.6 3.6 1.4 assign (resid 99 and (name HG2 or name HG1 )) (resid 99 and name HN ) 3.3 3.3 1.3 assign (resid 101 and name HN ) (resid 153 and (name HG1# or name HG2# )) 3.1 3.1 1.2 !added 0.5A to 2.6 2.6 1.0 assign (resid 102 and name HA ) (resid 101 and name HN ) 3.8 1.5 1.5 assign (resid 102 and name HA ) (resid 133 and name HN ) 4.3 1.7 1.7 assign (resid 102 and name HB ) (resid 102 and name HN ) 3.5 3.5 1.4 assign (resid 102 and (name HG1# or name HG2# )) (resid 102 and name HN ) 2.7 2.7 1.1 assign (resid 102 and (name HG1# or name HG2# )) (resid 103 and name HN ) 2.9 2.9 1.1 assign (resid 102 and name HN ) (resid 103 and (name HG11 or name HG12 )) 3.6 3.6 1.4 assign (resid 103 and name HA ) (resid 104 and name HN ) 3.4 1.4 1.4 assign (resid 103 and name HA ) (resid 133 and name HN ) 4.4 1.8 1.8 assign (resid 103 and name HB ) (resid 103 and name HN ) 3.7 3.7 1.5 assign (resid 103 and (name HG11 or name HG12 )) (resid 103 and name HN ) 3.5 3.5 1.4 assign (resid 103 and (name HG11 or name HG12 )) (resid 135 and name HN ) 4.3 4.3 1.7 assign (resid 103 and (name HG12 or name HG11 )) (resid 135 and name HN ) 3.6 3.6 1.4 assign (resid 103 and (name HG2# or name HD1# )) (resid 103 and name HN ) 3.3 3.3 1.3 assign (resid 103 and (name HG2# or name HD1# )) (resid 104 and name HN ) 3.0 3.0 1.2 assign (resid 103 and (name HG2# or name HD1# )) (resid 151 and name HN ) 4.0 4.0 1.6 assign (resid 104 and name HB ) (resid 104 and name HN ) 3.7 3.7 1.5 assign (resid 104 and (name HG1# or name HG2# )) (resid 105 and name HN ) 3.4 3.4 1.4 assign (resid 104 and (name HG1# or name HG2# )) (resid 133 and name HN ) 3.4 3.4 1.4 assign (resid 104 and (name HG2# or name HG1# )) (resid 105 and name HN ) 3.5 3.5 1.4 assign (resid 104 and name HN ) (resid 151 and name HN ) 4.2 1.7 1.7 assign (resid 105 and name HA ) (resid 105 and name HN ) 3.5 3.5 1.4 assign (resid 105 and name HA ) (resid 150 and name HN ) 4.1 1.6 1.6 assign (resid 105 and name HA ) (resid 151 and name HN ) 4.1 1.6 1.6 assign (resid 105 and name HN ) (resid 105 and (name HB1 or name HB2 )) 3.6 3.6 1.4 assign (resid 105 and name HN ) (resid 105 and (name HB2 or name HB1 )) 3.6 3.6 1.4 assign (resid 106 and (name HG2# or name HG1# )) (resid 107 and name HN ) 2.1 2.1 0.8 assign (resid 106 and name HN ) (resid 107 and name HN ) 3.1 1.2 1.2 assign (resid 107 and (name HB1 or name HB2 )) (resid 108 and name HN ) 2.4 2.4 1.0 assign (resid 107 and name HN ) (resid 149 and name HB# ) 2.9 2.9 1.2 !assign (resid 107 and name HN ) (resid 150 and (name HB2 or name HB1 )) 3.0 3.0 1.2 assign (resid 108 and name HA ) (resid 109 and name HN ) 3.5 1.4 1.4 assign (resid 108 and name HB# ) (resid 107 and name HN ) 3.0 3.0 1.2 assign (resid 108 and name HB# ) (resid 108 and name HN ) 2.1 2.1 0.9 assign (resid 108 and name HB# ) (resid 109 and name HN ) 2.9 2.9 1.2 assign (resid 108 and name HN ) (resid 109 and name HA ) 3.7 1.5 1.5 assign (resid 109 and name HN ) (resid 106 and (name HG2# or name HG1# )) 3.2 3.2 1.3 assign (resid 109 and name HN ) (resid 107 and (name HB1 or name HB2 )) 3.3 3.3 1.3 assign (resid 109 and name HN ) (resid 107 and (name HG1 or name HG2 )) 2.9 2.9 1.1 assign (resid 109 and name HN ) (resid 109 and name HA ) 2.8 1.1 1.1 assign (resid 110 and name HA ) (resid 111 and name HN ) 2.5 1.0 1.0 assign (resid 111 and name HA ) (resid 111 and name HN ) 3.5 3.5 1.4 assign (resid 111 and name HA ) (resid 112 and name HN ) 3.4 1.3 1.3 assign (resid 111 and name HN ) (resid 112 and name HA ) 4.3 1.7 1.7 assign (resid 111 and name HN ) (resid 112 and name HN ) 3.4 1.3 1.3 assign (resid 111 and name HN ) (resid 134 and (name HB1 or name HB2 )) 4.5 4.5 1.8 assign (resid 111 and name HN ) (resid 134 and (name HB2 or name HB1 )) 3.4 3.4 1.4 assign (resid 112 and name HA ) (resid 112 and name HN ) 3.9 3.9 1.6 assign (resid 112 and name HA ) (resid 113 and name HN ) 3.0 1.2 1.2 assign (resid 112 and (name HB1 or name HB2 )) (resid 112 and name HN ) 3.9 3.9 1.6 assign (resid 112 and (name HB1 or name HB2 )) (resid 113 and name HN ) 3.9 3.9 1.6 assign (resid 112 and (name HB1 or name HB2 )) (resid 136 and name HN ) 3.6 3.6 1.4 assign (resid 112 and (name HB2 or name HB1 )) (resid 112 and name HN ) 4.1 4.1 1.6 assign (resid 112 and (name HB2 or name HB1 )) (resid 113 and name HN ) 4.3 4.3 1.7 assign (resid 112 and name HN ) (resid 113 and (name HG2# or name HD1# )) 3.9 3.9 1.5 assign (resid 112 and name HN ) (resid 113 and name HN ) 4.0 1.6 1.6 assign (resid 112 and name HN ) (resid 134 and (name HB2 or name HB1 )) 3.7 3.7 1.5 assign (resid 112 and name HN ) (resid 140 and (name HG2# or name HG1# )) 4.4 4.4 1.8 assign (resid 113 and name HA ) (resid 114 and name HN ) 3.3 1.3 1.3 assign (resid 113 and name HB ) (resid 114 and name HN ) 3.6 1.5 1.5 assign (resid 113 and (name HD1# or name HG2# )) (resid 113 and name HN ) 3.9 3.9 1.6 assign (resid 113 and (name HG11 or name HG12 )) (resid 113 and name HN ) 3.9 3.9 1.5 assign (resid 113 and (name HG12 or name HG11 )) (resid 113 and name HN ) 4.3 4.3 1.7 assign (resid 113 and (name HG2# or name HD1# )) (resid 113 and name HN ) 3.2 3.2 1.3 assign (resid 113 and (name HG2# or name HD1# )) (resid 114 and name HN ) 3.3 3.3 1.3 assign (resid 113 and name HN ) (resid 114 and name HN ) 4.8 1.9 1.9 assign (resid 113 and name HN ) (resid 134 and (name HB2 or name HB1 )) 4.2 4.2 1.7 assign (resid 123 and name HB# ) (resid 123 and name HN ) 1.8 1.8 0.7 assign (resid 124 and name HA ) (resid 125 and name HN ) 3.0 1.2 1.2 assign (resid 126 and name HA ) (resid 127 and name HN ) 2.5 1.0 1.0 assign (resid 130 and name HA ) (resid 131 and name HN ) 3.7 1.5 1.5 assign (resid 130 and (name HB1 or name HB2 )) (resid 131 and name HN ) 4.0 4.0 1.6 assign (resid 130 and (name HB2 or name HB1 )) (resid 131 and name HN ) 4.5 4.5 1.8 assign (resid 132 and name HA ) (resid 132 and name HN ) 4.0 4.0 1.6 assign (resid 132 and name HA ) (resid 133 and name HN ) 2.9 1.1 1.1 assign (resid 132 and name HE22 ) (resid 133 and name HN ) 4.6 1.8 1.8 assign (resid 134 and name HA ) (resid 135 and name HN ) 3.0 1.2 1.2 assign (resid 134 and (name HB1 or name HB2 )) (resid 135 and name HN ) 4.0 4.0 1.6 assign (resid 134 and (name HB2 or name HB1 )) (resid 135 and name HN ) 4.2 4.2 1.7 assign (resid 135 and name HA ) (resid 135 and name HN ) 3.9 3.9 1.6 assign (resid 135 and name HB ) (resid 135 and name HN ) 3.4 3.4 1.3 assign (resid 135 and (name HG1# or name HG2# )) (resid 140 and name HN ) 3.6 3.6 1.4 assign (resid 135 and (name HG2# or name HG1# )) (resid 135 and name HN ) 2.9 2.9 1.2 assign (resid 136 and name HA ) (resid 136 and name HN ) 4.2 4.2 1.7 assign (resid 136 and (name HB1 or name HB2 )) (resid 136 and name HN ) 3.2 3.2 1.3 assign (resid 136 and (name HB2 or name HB1 )) (resid 136 and name HN ) 3.6 3.6 1.4 assign (resid 136 and name HN ) (resid 137 and (name HD2 or name HD1 )) 4.0 4.0 1.6 assign (resid 137 and name HA ) (resid 140 and name HN ) 3.5 1.4 1.4 assign (resid 137 and name HA ) (resid 141 and name HN ) 3.0 1.2 1.2 assign (resid 137 and (name HB1 or name HB2 )) (resid 140 and name HN ) 4.5 4.5 1.8 assign (resid 139 and name HA ) (resid 142 and name HN ) 3.6 1.4 1.4 assign (resid 140 and name HA ) (resid 140 and name HN ) 3.6 3.6 1.4 assign (resid 140 and name HA ) (resid 144 and name HN ) 4.1 1.6 1.6 assign (resid 140 and name HB ) (resid 140 and name HN ) 3.2 3.2 1.3 assign (resid 140 and name HB ) (resid 141 and name HN ) 3.0 1.2 1.2 assign (resid 140 and (name HG1# or name HG2# )) (resid 140 and name HN ) 2.6 2.6 1.0 assign (resid 140 and (name HG1# or name HG2# )) (resid 141 and name HN ) 2.7 2.7 1.1 assign (resid 140 and name HN ) (resid 141 and name HN ) 3.4 1.3 1.3 assign (resid 140 and name HN ) (resid 142 and name HN ) 4.3 1.7 1.7 assign (resid 141 and (name HB1 or name HB2 )) (resid 141 and name HN ) 2.3 2.3 0.9 assign (resid 141 and (name HB1 or name HB2 )) (resid 142 and name HN ) 2.5 2.5 1.0 assign (resid 141 and name HN ) (resid 142 and name HN ) 3.7 1.5 1.5 assign (resid 141 and name HN ) (resid 144 and (name HB1 or name HB2 )) 3.4 3.4 1.4 assign (resid 142 and name HA ) (resid 142 and name HN ) 3.0 3.0 1.2 assign (resid 142 and name HN ) (resid 142 and (name HD1 or name HD2 )) 4.6 4.6 1.8 assign (resid 142 and name HN ) (resid 143 and name HN ) 4.1 1.6 1.6 assign (resid 143 and name HA ) (resid 144 and name HN ) 4.1 1.6 1.6 assign (resid 143 and (name HB1 or name HB2 )) (resid 143 and name HN ) 3.4 3.4 1.3 assign (resid 143 and (name HB1 or name HB2 )) (resid 144 and name HN ) 2.9 2.9 1.2 assign (resid 143 and (name HB2 or name HB1 )) (resid 143 and name HN ) 3.1 3.1 1.2 assign (resid 143 and (name HB2 or name HB1 )) (resid 144 and name HN ) 2.8 2.8 1.1 assign (resid 143 and (name HB2 or name HB1 )) (resid 145 and name HN ) 3.8 3.8 1.5 assign (resid 143 and (name HB2 or name HB1 )) (resid 149 and name HN ) 3.9 3.9 1.6 assign (resid 143 and (name HD1# or name HD2# )) (resid 143 and name HN ) 3.9 3.9 1.6 assign (resid 143 and (name HD2# or name HD1# )) (resid 143 and name HN ) 3.4 3.4 1.4 assign (resid 143 and (name HD2# or name HD1# )) (resid 144 and name HN ) 4.2 4.2 1.7 assign (resid 143 and name HG ) (resid 143 and name HN ) 3.5 3.5 1.4 assign (resid 143 and name HN ) (resid 144 and name HN ) 3.5 1.4 1.4 assign (resid 143 and name HN ) (resid 145 and name HN ) 4.4 1.8 1.8 assign (resid 144 and name HA ) (resid 144 and name HN ) 3.0 3.0 1.2 assign (resid 144 and (name HB1 or name HB2 )) (resid 144 and name HN ) 2.5 2.5 1.0 assign (resid 144 and (name HB1 or name HB2 )) (resid 145 and name HN ) 2.5 2.5 1.0 assign (resid 144 and (name HB1 or name HB2 )) (resid 147 and name HN ) 4.1 4.1 1.6 assign (resid 144 and (name HD1 or name HD2 )) (resid 145 and name HN ) 3.5 3.5 1.4 assign (resid 144 and (name HD1 or name HD2 )) (resid 147 and name HN ) 3.7 3.7 1.5 assign (resid 144 and (name HD1 or name HD2 )) (resid 148 and name HN ) 2.8 2.8 1.1 assign (resid 144 and (name HG1 or name HG2 )) (resid 144 and name HN ) 3.8 3.8 1.5 assign (resid 144 and (name HG1 or name HG2 )) (resid 145 and name HN ) 3.9 3.9 1.6 assign (resid 144 and name HN ) (resid 145 and name HN ) 3.1 1.2 1.2 assign (resid 145 and name HA ) (resid 146 and name HN ) 3.8 1.5 1.5 assign (resid 145 and (name HB2 or name HB1 )) (resid 146 and name HN ) 4.1 4.1 1.6 assign (resid 145 and name HN ) (resid 145 and name HA ) 2.6 1.1 1.1 assign (resid 145 and name HN ) (resid 145 and (name HB1 or name HB2 )) 2.6 2.6 1.0 assign (resid 146 and name HA ) (resid 146 and name HN ) 3.4 3.4 1.4 assign (resid 146 and name HA ) (resid 147 and name HN ) 3.5 1.4 1.4 assign (resid 146 and (name HG2 or name HG1 )) (resid 146 and name HN ) 3.1 3.1 1.2 assign (resid 146 and (name HG2 or name HG1 )) (resid 147 and name HN ) 3.6 3.6 1.4 assign (resid 146 and name HN ) (resid 147 and (name HA2 or name HA1 )) 4.1 4.1 1.6 assign (resid 146 and name HN ) (resid 147 and name HN ) 3.1 1.2 1.2 assign (resid 146 and name HN ) (resid 148 and name HN ) 4.2 1.7 1.7 assign (resid 147 and (name HA1 or name HA2 )) (resid 147 and name HN ) 2.3 2.3 0.9 assign (resid 147 and (name HA1 or name HA2 )) (resid 148 and name HN ) 3.2 3.2 1.3 assign (resid 147 and (name HA2 or name HA1 )) (resid 147 and name HN ) 2.3 2.3 0.9 assign (resid 147 and (name HA2 or name HA1 )) (resid 148 and name HN ) 3.1 3.1 1.2 assign (resid 147 and name HN ) (resid 148 and (name HG1# or name HG2# )) 4.3 4.3 1.7 assign (resid 147 and name HN ) (resid 148 and (name HG2# or name HG1# )) 4.1 4.1 1.6 assign (resid 147 and name HN ) (resid 148 and name HN ) 2.7 1.1 1.1 assign (resid 148 and name HA ) (resid 148 and name HN ) 3.7 3.7 1.5 assign (resid 148 and name HA ) (resid 149 and name HN ) 4.0 1.6 1.6 assign (resid 148 and (name HG1# or name HG2# )) (resid 148 and name HN ) 3.6 3.6 1.5 assign (resid 148 and (name HG1# or name HG2# )) (resid 150 and name HN ) 4.4 4.4 1.8 assign (resid 148 and (name HG2# or name HG1# )) (resid 148 and name HN ) 2.8 2.8 1.1 assign (resid 148 and (name HG2# or name HG1# )) (resid 149 and name HN ) 3.4 3.4 1.4 assign (resid 148 and (name HG2# or name HG1# )) (resid 150 and name HN ) 3.1 3.1 1.2 assign (resid 148 and name HN ) (resid 149 and name HN ) 3.9 1.6 1.6 assign (resid 149 and name HA ) (resid 149 and name HN ) 3.5 3.5 1.4 assign (resid 149 and name HA ) (resid 150 and name HN ) 4.1 1.6 1.6 assign (resid 149 and name HB# ) (resid 149 and name HN ) 3.3 3.3 1.3 assign (resid 149 and name HB# ) (resid 150 and name HN ) 3.4 3.4 1.4 assign (resid 149 and name HN ) (resid 150 and name HN ) 3.9 1.6 1.6 assign (resid 149 and name HN ) (resid 171 and name HB# ) 4.4 4.4 1.7 assign (resid 150 and (name HB2 or name HB1 )) (resid 150 and name HN ) 4.6 4.6 1.8 assign (resid 150 and name HN ) (resid 170 and name HA ) 4.5 1.8 1.8 assign (resid 150 and name HN ) (resid 171 and name HB# ) 4.5 4.5 1.8 assign (resid 151 and name HA ) (resid 151 and name HN ) 4.7 4.7 1.9 assign (resid 151 and name HA ) (resid 152 and name HN ) 3.3 1.3 1.3 assign (resid 151 and name HA ) (resid 169 and name HN ) 4.3 1.7 1.7 assign (resid 151 and name HA ) (resid 170 and name HN ) 4.3 1.7 1.7 assign (resid 151 and (name HB1 or name HB2 )) (resid 149 and name HN ) 4.7 4.7 1.9 assign (resid 151 and (name HB1 or name HB2 )) (resid 151 and name HN ) 3.6 3.6 1.4 assign (resid 151 and (name HB1 or name HB2 )) (resid 152 and name HN ) 4.5 4.5 1.8 assign (resid 151 and (name HB1 or name HB2 )) (resid 169 and name HN ) 4.4 4.4 1.8 assign (resid 151 and (name HB2 or name HB1 )) (resid 152 and name HN ) 4.1 4.1 1.6 assign (resid 151 and (name HB2 or name HB1 )) (resid 169 and name HN ) 4.6 4.6 1.8 assign (resid 151 and name HN ) (resid 150 and name HN ) 3.1 1.2 1.2 assign (resid 152 and name HA ) (resid 152 and name HN ) 4.6 4.6 1.8 assign (resid 152 and name HA ) (resid 153 and name HN ) 3.4 1.3 1.3 assign (resid 152 and (name HB1 or name HB2 )) (resid 152 and name HN ) 4.2 4.2 1.7 assign (resid 152 and (name HB1 or name HB2 )) (resid 153 and name HN ) 4.1 4.1 1.6 assign (resid 152 and (name HB1 or name HB2 )) (resid 168 and name HN ) 4.6 4.6 1.9 assign (resid 152 and (name HB2 or name HB1 )) (resid 152 and name HN ) 3.8 3.8 1.5 assign (resid 152 and (name HD2# or name HD1# )) (resid 152 and name HN ) 3.9 3.9 1.6 !assign (resid 152 and name HG ) (resid 101 and name HN ) 3.0 1.2 1.2 assign (resid 153 and name HB ) (resid 154 and name HN ) 3.0 1.2 1.2 assign (resid 153 and (name HG1# or name HG2# )) (resid 154 and name HN ) 2.6 2.6 1.0 assign (resid 153 and (name HG2# or name HG1# )) (resid 153 and name HN ) 4.3 4.3 1.7 assign (resid 153 and (name HG2# or name HG1# )) (resid 154 and name HN ) 4.3 4.3 1.7 assign (resid 154 and name HN ) (resid 166 and name HA ) 3.8 1.5 1.5 assign (resid 155 and name HA ) (resid 166 and name HN ) 4.1 1.7 1.7 assign (resid 155 and (name HB1 or name HB2 )) (resid 156 and name HN ) 2.4 2.4 1.0 assign (resid 155 and (name HG1 or name HG2 )) (resid 156 and name HN ) 3.4 3.4 1.4 assign (resid 156 and name HA ) (resid 157 and name HN ) 3.2 1.3 1.3 assign (resid 156 and (name HB1 or name HB2 )) (resid 156 and name HN ) 2.9 2.9 1.2 assign (resid 156 and (name HB1 or name HB2 )) (resid 157 and name HN ) 3.6 3.6 1.4 assign (resid 156 and (name HD1# or name HD2# )) (resid 156 and name HN ) 2.2 2.2 0.9 assign (resid 156 and (name HD1# or name HD2# )) (resid 157 and name HN ) 2.7 2.7 1.1 assign (resid 156 and (name HD1# or name HD2# )) (resid 164 and name HN ) 3.6 3.6 1.4 assign (resid 156 and name HN ) (resid 157 and name HN ) 4.4 1.8 1.8 assign (resid 156 and name HN ) (resid 163 and (name HB1 or name HB2 )) 4.3 4.3 1.7 assign (resid 156 and name HN ) (resid 164 and (name HA1 or name HA2 )) 3.6 3.6 1.4 assign (resid 157 and name HA ) (resid 157 and name HN ) 3.6 3.6 1.4 assign (resid 157 and name HA ) (resid 158 and name HN ) 2.8 1.1 1.1 assign (resid 157 and name HA ) (resid 161 and name HN ) 4.0 1.6 1.6 assign (resid 157 and name HA ) (resid 163 and name HN ) 4.7 1.9 1.9 assign (resid 157 and (name HB1 or name HB2 )) (resid 157 and name HN ) 3.2 3.2 1.3 assign (resid 157 and (name HB1 or name HB2 )) (resid 158 and name HN ) 3.0 3.0 1.2 assign (resid 157 and (name HB1 or name HB2 )) (resid 164 and name HN ) 4.7 4.7 1.9 assign (resid 157 and (name HB2 or name HB1 )) (resid 157 and name HN ) 2.6 2.6 1.1 assign (resid 157 and (name HB2 or name HB1 )) (resid 158 and name HN ) 2.9 2.9 1.1 assign (resid 157 and name HE# ) (resid 161 and name HN ) 2.6 2.6 1.0 assign (resid 157 and (name HG1 or name HG2 )) (resid 157 and name HN ) 3.3 3.3 1.3 assign (resid 157 and (name HG1 or name HG2 )) (resid 158 and name HN ) 3.0 3.0 1.2 assign (resid 157 and (name HG1 or name HG2 )) (resid 161 and name HN ) 3.5 3.5 1.4 assign (resid 157 and (name HG2 or name HG1 )) (resid 157 and name HN ) 3.0 3.0 1.2 assign (resid 157 and (name HG2 or name HG1 )) (resid 158 and name HN ) 3.3 3.3 1.3 assign (resid 157 and name HN ) (resid 158 and name HN ) 4.0 1.6 1.6 assign (resid 157 and name HN ) (resid 162 and name HA ) 4.4 1.8 1.8 assign (resid 157 and name HN ) (resid 163 and (name HB1 or name HB2 )) 4.7 4.7 1.9 assign (resid 157 and name HN ) (resid 192 and name HN ) 4.5 1.8 1.8 assign (resid 158 and name HN ) (resid 161 and name HN ) 3.3 1.3 1.3 assign (resid 158 and name HN ) (resid 162 and name HA ) 3.6 1.4 1.4 assign (resid 158 and name HN ) (resid 163 and name HN ) 4.0 1.6 1.6 assign (resid 158 and name HN ) (resid 195 and (name HG2# or name HD1# )) 4.3 4.3 1.7 assign (resid 160 and (name HB1 or name HB2 )) (resid 161 and name HN ) 2.4 2.4 1.0 !added 0.5A to 1.9 1.9 0.8 assign (resid 160 and name HE21 ) (resid 160 and name HE22 ) 2.1 2.1 0.8 assign (resid 161 and name HA ) (resid 161 and name HN ) 2.5 2.5 1.0 assign (resid 161 and (name HB1 or name HB2 )) (resid 161 and name HN ) 1.8 1.8 0.7 assign (resid 161 and (name HG1 or name HG2 )) (resid 163 and name HN ) 4.7 4.7 1.9 assign (resid 161 and (name HG2 or name HG1 )) (resid 162 and name HN ) 3.0 3.0 1.2 assign (resid 162 and name HN ) (resid 161 and name HA ) 2.4 1.0 1.0 assign (resid 162 and name HN ) (resid 161 and (name HB1 or name HB2 )) 2.3 2.3 0.9 assign (resid 162 and name HN ) (resid 161 and name HN ) 3.7 1.5 1.5 assign (resid 162 and name HN ) (resid 164 and name HN ) 4.4 1.8 1.8 assign (resid 163 and name HA ) (resid 163 and name HN ) 4.2 4.2 1.7 assign (resid 163 and name HA ) (resid 164 and name HN ) 3.5 1.4 1.4 assign (resid 163 and (name HB1 or name HB2 )) (resid 164 and name HN ) 3.5 3.5 1.4 assign (resid 163 and (name HB2 or name HB1 )) (resid 163 and name HN ) 3.8 3.8 1.5 assign (resid 163 and name HN ) (resid 164 and name HN ) 3.5 1.4 1.4 !assign (resid 163 and name HZ3 ) (resid 164 and name HN ) 4.1 1.7 1.7 assign (resid 165 and name HA ) (resid 166 and name HN ) 3.6 1.4 1.4 assign (resid 165 and (name HB1 or name HB2 )) (resid 165 and name HN ) 3.6 3.6 1.5 assign (resid 165 and (name HB2 or name HB1 )) (resid 165 and name HN ) 3.7 3.7 1.5 assign (resid 165 and (name HD1# or name HD2# )) (resid 165 and name HN ) 4.2 4.2 1.7 assign (resid 165 and (name HD2# or name HD1# )) (resid 165 and name HN ) 4.3 4.3 1.7 assign (resid 165 and (name HD2# or name HD1# )) (resid 166 and name HN ) 3.7 3.7 1.5 assign (resid 165 and (name HD2# or name HD1# )) (resid 168 and name HN ) 4.3 4.3 1.7 assign (resid 165 and name HN ) (resid 166 and (name HB2 or name HB1 )) 3.6 3.6 1.4 assign (resid 166 and name HA ) (resid 167 and name HN ) 3.9 1.6 1.6 assign (resid 166 and (name HD1# or name HD2# )) (resid 167 and name HN ) 3.4 3.4 1.4 assign (resid 166 and (name HD2# or name HD1# )) (resid 167 and name HN ) 3.9 3.9 1.6 assign (resid 166 and name HG ) (resid 167 and name HN ) 3.4 1.4 1.4 assign (resid 166 and name HN ) (resid 153 and (name HG1# or name HG2# )) 3.0 3.0 1.2 assign (resid 166 and name HN ) (resid 156 and (name HD1# or name HD2# )) 3.0 3.0 1.2 assign (resid 166 and name HN ) (resid 166 and (name HD2# or name HD1# )) 4.4 4.4 1.8 assign (resid 166 and name HN ) (resid 166 and name HG ) 3.5 1.4 1.4 assign (resid 166 and name HN ) (resid 167 and name HB ) 3.9 1.5 1.5 assign (resid 167 and name HB ) (resid 167 and name HN ) 3.8 3.8 1.5 assign (resid 167 and (name HG2# or name HG1# )) (resid 168 and name HN ) 3.5 3.5 1.4 assign (resid 167 and (name HG2# or name HG1# )) (resid 169 and name HN ) 3.7 3.7 1.5 assign (resid 168 and name HA ) (resid 169 and name HN ) 2.8 1.1 1.1 assign (resid 168 and name HN ) (resid 153 and (name HG1# or name HG2# )) 3.8 3.8 1.5 assign (resid 168 and name HN ) (resid 166 and (name HB1 or name HB2 )) 4.4 4.4 1.8 assign (resid 169 and (name HB1 or name HB2 )) (resid 169 and name HN ) 3.6 3.6 1.4 assign (resid 170 and name HN ) (resid 150 and name HN ) 4.3 1.7 1.7 assign (resid 170 and name HN ) (resid 169 and (name HB1 or name HB2 )) 3.8 3.8 1.5 assign (resid 170 and name HN ) (resid 171 and name HA ) 4.3 1.7 1.7 assign (resid 170 and name HN ) (resid 171 and name HB# ) 4.4 4.4 1.8 assign (resid 171 and name HA ) (resid 171 and name HN ) 3.8 3.8 1.5 assign (resid 191 and (name HG1# or name HG2# )) (resid 195 and name HN ) 2.8 2.8 1.1 assign (resid 194 and name HB# ) (resid 195 and name HN ) 2.2 2.2 0.9 assign (resid 194 and name HN ) (resid 195 and name HN ) 3.8 1.5 1.5 assign (resid 195 and name HA ) (resid 195 and name HN ) 3.1 3.1 1.2 assign (resid 195 and name HA ) (resid 196 and name HN ) 3.7 1.5 1.5 assign (resid 195 and (name HD1# or name HG2# )) (resid 195 and name HN ) 2.5 2.5 1.0 assign (resid 195 and (name HD1# or name HG2# )) (resid 196 and name HN ) 3.0 3.0 1.2 assign (resid 195 and (name HG11 or name HG12 )) (resid 164 and name HN ) 3.5 3.5 1.4 assign (resid 195 and (name HG11 or name HG12 )) (resid 195 and name HN ) 3.1 3.1 1.2 assign (resid 195 and (name HG11 or name HG12 )) (resid 196 and name HN ) 3.5 3.5 1.4 assign (resid 195 and (name HG2# or name HD1# )) (resid 195 and name HN ) 2.8 2.8 1.1 assign (resid 195 and (name HG2# or name HD1# )) (resid 196 and name HN ) 2.7 2.7 1.1 assign (resid 195 and name HN ) (resid 196 and name HN ) 2.8 1.1 1.1 assign (resid 196 and name HA ) (resid 196 and name HN ) 2.6 2.6 1.0 assign (resid 196 and name HB# ) (resid 196 and name HN ) 1.7 1.7 0.7 assign (resid 196 and name HN ) (resid 197 and name HN ) 2.5 1.0 1.0 assign (resid 198 and name HB# ) (resid 198 and name HN ) 1.6 1.6 0.6 !! 4.4e3 weakest 21.0e3 strongest !! bins: (4.4 <-> 10) 4.8A+/-40%; (10 <-> 15) 3.3A+/-40%; (15 <->21) 1.8A+/-40% !*** (z=17) 22.79/1.525 ppm HAE#? ! * 1.30 ppm 15.0e3 - HAF# only if it doesn't change in Pfr! assign (resid 138 and name HAE# ) (resid 138 and name HAF# ) 1.8 1.8 0.7 !1.29 !!assign (resid 138 and name HAE# ) (resid 165 and (name HB1 or name HB2 )) 3.3 3.3 1.3 !1.29 !!assign (resid 138 and name HAE# ) (resid 153 and (name HG2# or name HG1# )) 3.3 3.3 1.3 !1.30 !!assign (resid 138 and name HAE# ) (resid 166 and (name HB1 or name HB2 )) 3.3 3.3 1.3 !1.32 ! * 1.37 ppm 11.0e3 sinc artifact or other conf. for HAF# in Pfr? !!assign (resid 138 and name HAE# ) (resid 94 and (name HB2 or name HB1 )) 3.3 3.3 1.3 !1.36 !!assign (resid 138 and name HAE# ) (resid 52 and (name HB2 or name HB1 )) 3.3 3.3 1.3 !1.38 !!assign (resid 138 and name HAE# ) (resid 87 and (name HG11 or name HG12 )) 3.3 3.3 1.3 !1.34 !!assign (resid 138 and name HAE# ) (resid 135 and name HB) 3.3 3.3 1.3 !1.33 !!assign (resid 138 and name HAE# ) (resid 166 and (name HB1 or name HB2 )) 3.3 3.3 1.3 !1.32 ! * 1.92 ppm 7.8e3 ! * 2.43 ppm 6.3e3 assign (resid 138 and name HAE# ) (resid 137 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !2.42 OR (resid 138 and name HAE# ) (resid 136 and (name HB2 or name HB1 )) !4.8 4.8 1.9 !2.47 ! * 2.558 ppm 16.0e3 assign (resid 138 and name HAE# ) (resid 138 and name HBQ1 ) 1.8 1.8 0.7 !2.52 or 2.46? !!assign (resid 138 and name HAE# ) (resid 86 and (name HB2 or name HB1 )) 1.8 1.8 0.7 !2.57 !!assign (resid 138 and name HAE# ) (resid 54 and (name HB1 or name HB2 )) 1.8 1.8 0.7 !2.59 !!assign (resid 138 and name HAE# ) (resid 134 and (name HB1 or name HB2 )) 1.8 1.8 0.7 !2.59 !!assign (resid 138 and name HAE# ) (resid 56 and (name HB1 or name HB2 )) 1.8 1.8 0.7 !2.53 !!assign (resid 138 and name HAE# ) (resid 114 and (name HB2 or name HB1 )) 1.8 1.8 0.7 !2.51 ! * 2.83 ppm 8.8e3 assign (resid 138 and name HAE# ) (resid 138 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !2.848 OR (resid 138 and name HAE# ) (resid 136 and (name HB1 or name HB2 )) !4.8 4.8 1.9 !2.88 ! * 3.07 ppm 18.0e3 assign (resid 138 and name HAE# ) (resid 138 and name HBR1 ) 1.8 1.8 0.7 !3.15 !assign (resid 138 and name HAE# ) (resid 138 and (name HB2 or name HB1 )) 3.3 3.3 1.3 !3.15 spin diff? (HBP1) !!assign (resid 138 and name HAE# ) (resid 95 and (name HB1 or name HB2 )) 1.8 1.8 0.7 !3.08 ! * 3.39 ppm 21.0e3 assign (resid 138 and name HAE# ) (resid 138 and name HBP1 ) 1.8 1.8 0.7 !3.40 ! * 4.237 ppm 7.1e3 assign (resid 138 and name HAE# ) (resid 138 and name HA ) 4.8 4.8 1.9 !4.286 ! * 1.26 ppm 4.6e3 (has a bit different C13/H1: 22.25/1.538 ppm, exchange?) !assign (resid 138 and name HAE# ) (resid 140 and (name HG1# or name HG2# )) 4.8 4.8 1.9 !1.26 !assign (resid 138 and name HAE# ) (resid 138 and name HAF# ) 4.8 4.8 1.9 !1.29 !assign (resid 138 and name HAE# ) (resid 83 and (name HG1# or name HG2# )) 4.8 4.8 1.9 !1.23 !assign (resid 138 and name HAE# ) (resid 84 and name HB# ) 4.8 4.8 1.9 !1.24 !assign (resid 138 and name HAE# ) (resid 165 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !assign (resid 138 and name HAE# ) (resid 153 and (name HG2# or name HG1# )) 4.8 4.8 1.9 ! * 2.55 ppm 4.4e3 (has a bit different C13/H1: 22.25/1.538 ppm, exchange?) !assign (resid 138 and name HAE# ) (resid 138 and name HBQ1 ) 3.3 1.3 1.3 !2.56 ! * 2.90 ppm 5.5e3 (has a bit different C13/H1: 22.25/1.538 ppm, exchange?) !assign (resid 138 and name HAE# ) (resid 136 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !2.88 ! * 3.07 ppm 7.9e3 (has a bit different C13/H1: 22.25/1.538 ppm, exchange?) !!assign (resid 138 and name HAE# ) (resid 169 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !3.087 ! * 3.24 ppm 5.8e3 (has a bit different C13/H1: 22.25/1.538 ppm, exchange?) !!assign (resid 138 and name HAE# ) (resid 151 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !3.279 ! * 3.40 ppm 9.8e3 (has a bit different C13/H1: 22.25/1.538 ppm, exchange?) !assign (resid 138 and name HAE# ) (resid 138 and name HBP1 ) 4.8 4.8 1.9 !3.40 ! * 7.59 ppm 7.0e3 (has a bit different C13/H1: 22.25/1.538 ppm, exchange?) !!assign (resid 138 and name HAE# ) (resid 160 and name HE21 ) 4.8 4.8 1.9 !7.59 !!assign (resid 138 and name HAE# ) (resid 63 and name HN ) 4.8 4.8 1.9 !7.559 !*** (z=45) 15.48/1.01 ppm HAB#? (ex HAC) (HAC# or HAF# ?) ! * 0.871 ppm near diag. 10.6e3 !!assign (resid 138 and name HAB# ) (resid 153 and (name HG1# or name HG2# )) 4.8 4.8 1.9 !0.886 !!assign (resid 138 and name HAB# ) (resid 143 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !0.85 !assign (resid 138 and name HAF# ) (resid 143 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !0.85 !assign (resid 138 and name HAC# ) (resid 153 and (name HG1# or name HG2# )) 4.8 4.8 1.9 !0.886 assign (resid 138 and name HAB# ) (resid 140 and (name HG1# or name HG2# )) 4.8 1.9 1.9 !0.812 ! * 1.335 ppm 6.9e3 assign (resid 138 and name HAB# ) (resid 135 and name HB ) 4.8 4.8 1.9 !1.33 !assign (resid 138 and name HAF# ) (resid 87 and (name HG11 or name HG12 )) 4.8 4.8 1.9 !1.34 !assign (resid 138 and name HAC# ) (resid 153 and (name HG2# or name HG1# )) 4.8 4.8 1.9 !1.30 ! * 1.379 ppm 5.9e3 noise? !!assign (resid 138 and name HAB# ) (resid 94 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !1.364 ! * 1.528 ppm 5.5e3 confirms HAE# in Pfr (shifted)!!! !assign (resid 138 and name HAF# ) (resid 138 and name HAE# ) 4.8 4.8 1.9 !1.525 assign (resid 138 and name HAB# ) (resid 138 and name HAE# ) 4.8 4.8 1.9 !1.525 !assign (resid 138 and name HAB# ) (resid 148 and name HB ) 4.8 4.8 1.9 !1.520 !assign (resid 138 and name HAB# ) (resid 103 and (name HG11 or name HG12 )) 4.8 4.8 1.9 !1.510 !assign (resid 138 and name HAB# ) (resid 94 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !1.508 !assign (resid 138 and name HAB# ) (resid 167 and name HB ) 4.8 4.8 1.9 !1.548 !assign (resid 138 and name HAC# ) (resid 152 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !1.55 ! * 1.93-1.95 ppm 8.2e3 !assign (resid 138 and name HAB# ) (resid 102 and name HB ) 4.8 4.8 1.9 !1.957 assign (resid 138 and name HAB# ) (resid 90 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !1.96 !assign (resid 138 and name HAF# ) (resid 140 and name HB ) 4.8 4.8 1.9 !1.974 ! * 2.25 ppm 12.0e3 !assign (resid 138 and name HAB# ) (resid 90 and (name HG2 or name HG1 )) 3.3 3.3 1.3 !2.240 assign (resid 138 and name HAF# ) (resid 83 and (name HG1 or name HG2 )) 3.3 3.3 1.3 !2.230 !assign (resid 138 and name HAF# ) (resid 83 and (name HG1 or name HG2 )) 4.8 4.8 1.9 !2.230 spin diff. ! * 2.39 ppm 13.0e3 assign (resid 138 and name HAB# ) (resid 90 and (name HG1 or name HG2 )) 3.3 3.3 1.3 !2.335 OR (resid 138 and name HAB# ) (resid 137 and (name HB1 or name HB2 )) !3.3 3.3 1.3 !2.42 ! * 2.51 ppm 5.6e3 assign (resid 138 and name HAB# ) (resid 114 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !2.511 ! * 2.566 ppm 6.0e3 assign (resid 138 and name HAB# ) (resid 138 and name HBQ1 ) 4.8 4.8 1.9 !2.46 OR (resid 138 and name HAB# ) (resid 86 and (name HB2 or name HB1 )) !4.8 4.8 1.9 !2.571 !assign (resid 138 and name HAF# ) (resid 86 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !2.571 !! 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% !! PCB methines ! - 5.510 methine 15 (seen by HAC# weak and HAD# strong) name HAP1 !inferred ! - 5.796 methine 5 (seen by HAB# strongest, HAE# strong and HAF# weak) name HAN1 !inferred !*** 18 Me (z=80) 14.6/0.23 HAA# ! - 9.591 2.23e4 !new peak in Pfr? assign (resid 138 and name HAA# ) (resid 165 and name HN ) 4.8 4.8 1.9 !9.563 OR (resid 138 and name HAA# ) (resid 166 and name HN ) !4.8 4.8 1.9 !9.562 !assign (resid 138 and name HAA# ) (resid 52 and name HN ) 4.8 4.8 1.9 !9.557 !!assign (resid 138 and name HAA# ) (resid 168 and name HN ) 4.8 4.8 1.9 !9.613 ! - 9.357 8.0e3 !new peak in Pfr? (maybe the unassigned sc NHs of H139 or H169?) !!assign (resid 138 and name HAA# ) (resid 171 and name HN ) 4.8 4.8 1.9 !9.323 !!assign (resid 138 and name HAA# ) (resid 163 and name HN ) 4.8 4.8 1.9 !9.323 ! - 8.315 7.56e3 !new peak in Pfr? ! - 7.590 1.12e5 assign (resid 138 and name HAA# ) (resid 63 and name HN ) 4.8 4.8 1.9 !7.559 !OR (resid 138 and name HAA# ) (resid 169 and name HD1 ) !4.8 4.9 4.9 !7.6? ! - 7.31 F82.HE1 gone in Pfr ! - 6.374 6.68e4 assign (resid 138 and name HAA# ) (resid 54 and (name HE1 or name HE2 )) 4.8 4.8 1.9 !6.35 ! - 6.131 1.01e5 assign (resid 138 and name HAA# ) (resid 54 and (name HD1 or name HD2 )) 4.8 4.8 1.9 !6.11 ! - 5.42 7.9e3 !new or stronger peak in Pfr assign (resid 138 and name HAA# ) (resid 52 and name HA ) 4.8 4.8 1.9 !5.41 OR (resid 138 and name HAA# ) (resid 51 and name HA ) !4.8 4.8 1.9 !5.41 !assign (resid 138 and name HAA# ) (resid 56 and name HA ) 4.8 4.8 1.9 !5.43 ! - 4.925 2.93e4 assign (resid 138 and name HAA# ) (resid 54 and name HA ) 4.8 4.8 1.9 !4.894 OR (resid 138 and name HAA# ) (resid 165 and name HA ) !4.8 4.8 1.9 !4.903 ! - 4.578 V64 gone in Pfr ! - 2.805 2.12e4 assign (resid 138 and name HAA# ) (resid 64 and name HB) 4.8 4.8 1.9 !2.814 ! - 2.587 3.53e4 assign (resid 138 and name HAA# ) (resid 54 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !2.593 OR (resid 138 and name HAA# ) (resid 86 and (name HB1 or name HB2 )) !4.8 4.8 1.9 !2.571 ! - 2.327 1.12e5 !F82??? !!assign (resid 138 and name HAA# ) (resid 90 and (name HG1 or name HG2 )) 3.3 3.3 1.3 !2.335 !!assign (resid 138 and name HAA# ) (resid 57 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !2.35 !!assign (resid 138 and name HAA# ) (resid 72 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !2.303 !assign (resid 138 and name HAA# ) (resid 65 and name HB) 4.8 4.8 1.9 !2.404 ! - 2.137 5.43e4 !!assign (resid 138 and name HAA# ) (resid 57 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !2.14 assign (resid 138 and name HAA# ) (resid 54 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !2.119 ! - 2.032 3.91e4 assign (resid 138 and name HAA# ) (resid 80 and (name HB1 or name HB2 )) 4.8 4.8 1.9 OR (resid 138 and name HAA# ) (resid 153 and name HB ) !4.8 4.8 1.9 ! - 1.871 4.08e4 assign (resid 138 and name HAA# ) (resid 138 and name HAC#) 4.8 4.8 1.9 !1.87 !assign (resid 138 and name HAA# ) (resid 51 and name HB) 4.8 4.8 1.9 !1.879 ! - 1.670 2.08e5 !!assign (resid 138 and name HAA# ) (resid 139 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !1.66 assign (resid 138 and name HAA# ) (resid 52 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !1.654 OR (resid 138 and name HAA# ) (resid 77 and (name HB1 or name HB2 )) !4.8 4.8 1.9 !1.64 !!assign (resid 138 and name HAA# ) (resid 96 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !1.639 ! - 1.567 4.03e5 ovl., used height of symmetrical assign (resid 138 and name HAA# ) (resid 138 and name HAD# ) 3.3 3.3 1.3 !1.59 OR (resid 138 and name HAA# ) (resid 167 and name HB ) !3.3 1.3 1.3 !1.548 ! - 1.299 4.44e5 assign (resid 138 and name HAA# ) (resid 165 and (name HB1 or name HB2 )) 3.3 3.3 1.3 !1.29 !assign (resid 138 and name HAA# ) (resid 153 and (name HG1# or name HG2# )) 3.3 3.3 1.3 !1.312 ! - 0.940 3.09e5 assign (resid 138 and name HAA# ) (resid 53 and (name HG1# or name HG2# )) 3.3 3.3 1.3 !0.961 !assign (resid 138 and name HAA# ) (resid 80 and (name HD1# or name HD2# )) 3.3 3.3 1.3 !0.94 !!assign (resid 138 and name HAA# ) (resid 103 and name HD1# ) 3.3 3.3 1.3 !0.94 !!assign (resid 138 and name HAA# ) (resid 154 and (name HG1# or name HG2# )) 3.3 3.3 1.3 !0.93 !assign (resid 138 and name HAA# ) (resid 78 and (name HD1# or name HD2# )) 3.3 3.3 1.3 !0.92 ! - 0.753 6.70e4 !!assign (resid 138 and name HAA# ) (resid 94 and (name HD1# or name HD2# )) 4.8 4.8 1.9 !0.742 assign (resid 138 and name HAA# ) (resid 87 and name HD1# ) 4.8 4.8 1.9 !0.760 OR (resid 138 and name HAA# ) (resid 65 and (name HG1# or name HG2# )) !4.8 4.8 1.9 !0.74 !!assign (resid 138 and name HAA# ) (resid 154 and (name HG1# or name HG2# )) 4.8 4.8 1.9 !assign (resid 138 and name HAA# ) (resid 78 and (name HD2# or name HD1# )) 4.8 4.8 1.9 !assign (resid 138 and name HAA# ) (resid 80 and (name HD2# or name HD1# )) 4.8 4.8 1.9 ! - 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 4.8 1.9 !0.558 ! - 0.508 1.83e5 assign (resid 138 and name HAA# ) (resid 167 and (name HG2# or name HG1# )) 4.8 4.8 1.9 !0.482 !*** 13 Me (z=82) 14.3/1.87 HAC# (ex HAB) ! - 6.850 Y142.HD2 gone in Pfr ! - 5.078 V153.HA v. weak gone in Pfr ! - 5.497 methine 15 much weaker in Pfr ! - -0.242 3.46e4 assign (resid 138 and name HAC# ) (resid 87 and (name HG12 or name HG11 )) 4.8 4.8 1.9 !-0.27 ! - 0.263 1.02e5 ! assign (resid 138 and name HAC# ) (resid 165 and (name HD2# or name HD1# )) 4.8 4.8 1.9 ! 0.25 !assign (resid 138 and name HAC# ) (resid 143 and (name HD1# or name HD2# )) 4.8 4.8 1.9 ! 0.23 ! - 0.480 3.16e5 assign (resid 138 and name HAC# ) (resid 167 and (name HG2# or name HG1# )) 3.3 3.3 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 ! - 0.590 8.94e4 !assigned to 167 but that's redundant with above 0.569 !!assign (resid 138 and name HAC# ) (resid 100 and (name HG2# or name HG1# )) 4.8 4.8 1.9 !0.60 !!assign (resid 138 and name HAC# ) (resid 104 and (name HG2# or name HG1# )) 4.8 4.8 1.9 !0.61 !assign (resid 138 and name HAC# ) (resid 167 and (name HG1# or name HG2# )) 4.8 4.8 1.9 !0.558 ! - 0.569 8.63e4 assign (resid 138 and name HAC# ) (resid 167 and (name HG1# or name HG2# )) 4.8 4.8 1.9 !0.558 ! - 0.753 2.39e5 assign (resid 138 and name HAC# ) (resid 87 and name HD1# ) 4.8 4.8 1.9 !0.76 OR (resid 138 and name HAC# ) (resid 154 and (name HG1# or name HG2# )) !4.8 4.8 1.9 !0.74 OR (resid 138 and name HAA# ) (resid 65 and (name HG1# or name HG2# )) !4.8 4.8 1.9 !0.74 !assign (resid 138 and name HAC# ) (resid 103 and (name HG12 or name HG11 )) 4.8 4.8 1.9 !0.77 !!assign (resid 138 and name HAC# ) (resid 94 and (name HD1# or name HD2# )) 4.8 4.8 1.9 !0.742 !!assign (resid 138 and name HAC# ) (resid 80 and (name HD2# or name HD1# )) 4.8 4.8 1.9 !0.783 !!assign (resid 138 and name HAC# ) (resid 106 and (name HG2# or name HG1# )) 4.8 4.8 1.9 ! - 0.912 2.63e5 assign (resid 138 and name HAC# ) (resid 103 and name HD1# ) 3.3 3.3 1.3 !0.94 OR (resid 138 and name HAC# ) (resid 153 and (name HG1# or name HG2# )) !3.3 3.3 1.3 !0.886 !assign (resid 138 and name HAC# ) (resid 53 and (name HG2# or name HG1# )) 3.3 3.3 1.3 !0.881 !!assign (resid 138 and name HAC# ) (resid 51 and (name HG1# or name HG2# )) 3.3 3.3 1.3 !0.880 !!assign (resid 138 and name HAC# ) (resid 131 and (name HD2# or name HD1# )) 3.3 3.3 1.3 !!assign (resid 138 and name HAC# ) (resid 42 and (name HG2# or name HG1# )) 3.3 3.3 1.3 !!assign (resid 138 and name HAC# ) (resid 154 and (name HG1# or name HG2# )) 3.3 3.3 1.3 !!assign (resid 138 and name HAC# ) (resid 80 and (name HD1# or name HD2# )) 3.3 3.3 1.3 ! - 1.119 9.93e4 !!assign (resid 138 and name HAC# ) (resid 91 and name HB# ) 4.8 4.8 1.9 !1.117 assign (resid 138 and name HAC# ) (resid 143 and name HG ) 4.8 4.8 1.9 !1.120 !!assign (resid 138 and name HAC# ) (resid 166 and (name HB1 or name HB2 )) !4.8 4.8 1.9 !1.32 !!assign (resid 138 and name HAC# ) (resid 152 and name HG ) 4.8 4.8 1.9 !1.14 !!assign (resid 138 and name HAC# ) (resid 104 and (name HG1# or name HG2# )) 4.8 4.8 1.9 !1.095 ! - 1.320 3.34e5 !!assign (resid 138 and name HAC# ) (resid 135 and name HB ) 3.3 3.3 1.3 !1.33 assign (resid 138 and name HAC# ) (resid 153 and (name HG2# or name HG1# )) 3.3 3.3 1.3 !1.30 ! - 1.565 6.54e4 ovl.w. HAD# weak assign (resid 138 and name HAC# ) (resid 167 and name HB ) 4.8 4.8 1.9 !1.548 OR (resid 138 and name HAC# ) (resid 138 and name HAD# ) !4.8 4.8 1.9 !1.59 !!assign (resid 138 and name HAC# ) (resid 152 and name HB1 ) 4.8 4.8 1.9 !1.55 ! - 2.096 8.86e4 ovl. w. sinc? AND Me-7? assign (resid 138 and name HAC# ) (resid 54 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !2.119 OR (resid 138 and name HAC# ) (resid 153 and name HB ) !4.8 4.8 1.9 !2.068 ! - 2.378 9.78e4 !!assign (resid 138 and name HAC# ) (resid 146 and (name HG1 or name HG2 )) 4.8 4.8 1.9 !2.167 !!assign (resid 138 and name HAC# ) (resid 56 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !2.37 ! - 2.618 1.72e5 assign (resid 138 and name HAC# ) (resid 54 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !2.593 ! - 3.096 8.28e4 assign (resid 138 and name HAC# ) (resid 95 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !3.085 !assign (resid 138 and name HAC# ) (resid 169 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !3.04 ! - 5.078 2.21e4 gone in Pfr ! - 5.510 2.97e4 PCB methine 15? (also seen by HAD#!) assign (resid 138 and name HAC# ) (resid 138 and name HAP1 ) 4.8 4.8 1.9 !inferred !!assign (resid 138 and name HAC# ) (resid 132 and name HA ) 4.8 4.8 1.9 !5.5 !assign (resid 138 and name HAC# ) (resid 170 and name HA ) 4.8 4.8 1.9 !5.56 ! - 6.666 3.50e4 assign (resid 138 and name HAC# ) (resid 139 and name HD2 ) 4.8 1.9 1.9 !6.65 OR (resid 138 and name HAC# ) (resid 142 and (name HD2 or name HD1 ) ) !4.8 4.8 1.9 !6.72 ! - 6.850 3.84e4 gone in Pfr ! - 7.107 1.14e5 assign (resid 138 and name HAC# ) (resid 139 and name HE1 ) 4.8 4.8 1.9 !7.107 (inferred from this peak) !!assign (resid 138 and name HAC# ) (resid 56 and (name HD1 or name HD2 )) 4.8 4.8 1.9 !7.11 ! - 7.249 1.17e5 assign (resid 138 and name HAC# ) (resid 95 and name HZ ) 4.8 4.8 1.9 !7.23 !!OR (resid 138 and name HAC# ) (resid 82 and name HD1 ) !4.8 4.8 1.9 !7.28 !!assign (resid 138 and name HAC# ) (resid 87 and name HN ) 4.8 4.8 1.9 ! - 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 4.8 1.9 !7.43 OR (resid 138 and name HAC# ) (resid 95 and (name HD1 or name HD2 )) !4.8 4.8 1.9 !7.42 !!assign (resid 138 and name HAC# ) (resid 148 and name HN ) 4.8 4.8 1.9 ! 7.42 ! weak peaks noticed in Pfr spectrum, present in Pr too (baseline distorted), exchange shifted?: ! - 8.736 1.1e4 ! - 8.966 1.0e4 ! - 9.59-9.64 L166.HN ! -10.50-10.53 !*** 17 Me (z=98) 11.81/1.59 HAD# unchanged in Pfr except: ! - 10.103 6.08e3 assign (resid 138 and name HAD# ) (resid 169 and name HE2 ) 4.8 4.8 1.9 !10.07 ! - 9.112 7.75e3 noise ! - 7.558 1.63e5 - (F82-Pr) !!assign (resid 138 and name HAD# ) (resid 92 and name HN ) 4.8 4.8 1.9 !7.826 !assign (resid 138 and name HAD# ) (resid 82 and (name HD1 or name HD2 )) 4.8 4.8 1.9 !7.53 - Pr peak! ! - 7.293 7.86e4 - (F82-Pfr) assign (resid 138 and name HAD# ) (resid 82 and (name HD1 or name HD2 )) 4.8 4.8 1.9 !7.28 OR (resid 138 and name HAD# ) (resid 87 and name HN ) !4.8 4.8 1.9 !7.266 !!assign (resid 138 and name HAD# ) (resid 169 and name HE1 ) 4.8 4.8 1.9 !7.330 ! - 6.130 4.69e4 assign (resid 138 and name HAD# ) (resid 54 and (name HD1 or name HD2 )) 4.8 4.8 1.9 !6.11 ! - 6.376 1.31e5 assign (resid 138 and name HAD# ) (resid 54 and (name HE1 or name HE2 )) 4.8 4.8 1.9 !6.35 ! - 6.858 3.84e4 !assign (resid 138 and name HAD# ) (resid 142 and (name HD1 or name HD2 )) 4.8 4.8 1.9 !6.77? ! - 6.559 1.02e5 assign (resid 138 and name HAD# ) (resid 142 and (name HE1 or name HE2 )) 4.8 4.8 1.9 !6.530 !assign (resid 138 and name HAD# ) (resid 139 and name HD2 ) 4.8 4.8 1.9 ! - 5.510 3.45e5 PCB methine 15? (also seen by HAC#!) assign (resid 138 and name HAD# ) (resid 138 and name HAP1 ) 3.3 3.3 1.3 !inferred !!assign (resid 138 and name HAD# ) (resid 51 and name HA ) 3.3 3.3 1.3 !5.47 !!assign (resid 138 and name HAD# ) (resid 132 and name HA ) 3.3 3.3 1.3 !5.5 !!assign (resid 138 and name HAD# ) (resid 170 and name HA ) 3.3 3.3 1.3 !5.56 ! - 5.048 3.97e4 assign (resid 138 and name HAD# ) (resid 82 and name HA ) 4.8 4.8 1.9 !5.040 !!assign (resid 138 and name HAD# ) (resid 166 and name HA ) 4.8 4.8 1.9 !4.798 !assign (resid 138 and name HAD# ) (resid 153 and name HA ) 4.8 4.8 1.9 !5.077 ! - 4.059 6.23e4 assign (resid 138 and name HAD# ) (resid 86 and name HA ) 4.8 4.8 1.9 !4.049 ! - 3.708 1.39e5 !assign (resid 138 and name HAD# ) (resid 85 and (name HA1 or name HA2 )) 4.8 4.8 1.9 !3.695 assign (resid 138 and name HAD# ) (resid 82 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !3.69 OR (resid 138 and name HAD# ) (resid 87 and name HA ) !4.8 4.8 1.9 !3.72 !!assign (resid 138 and name HAD# ) (resid 143 and name HA ) 4.8 4.8 1.9 !3.721 !!assign (resid 138 and name HAD# ) (resid 145 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !3.709 ! - 3.277 1.07e5 !!assign (resid 138 and name HAD# ) (resid 151 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !3.279 assign (resid 138 and name HAD# ) (resid 82 and (name HB2 or name HB1 )) 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 4.8 1.9 !2.72 assign (resid 138 and name HAD# ) (resid 86 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !2.715 !assign (resid 138 and name HAD# ) (resid 62 and (name HA2 or name HA1 )) 4.8 4.8 1.9 !2.709 ! - 2.581 1.35e5 assign (resid 138 and name HAD# ) (resid 86 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !2.571 OR (resid 138 and name HAD# ) (resid 54 and (name HB1 or name HB2 )) !4.8 4.8 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 4.8 1.9 !1.86 !!assign (resid 138 and name HAD# ) (resid 155 and (name HB1 or name HB2 )) 4.8 4.8 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 4.8 1.9 ! - 1.331 2.85e5 ovl. w sinc? !!assign (resid 138 and name HAD# ) (resid 135 and name HB ) 3.3 3.3 1.3 !1.33 assign (resid 138 and name HAD# ) (resid 87 and (name HG11 or name HG12 )) 3.3 3.3 1.3 !1.34 !assign (resid 138 and name HAD# ) (resid 153 and (name HG2# or name HG1# )) 3.3 3.3 1.3 !1.30 !!assign (resid 138 and name HAD# ) (resid 138 and name HAF# ) 3.3 3.3 1.3 !1.29 !!assign (resid 138 and name HAD# ) (resid 94 and (name HB2 or name HB1 )) 3.3 3.3 1.3 !1.364 ! - 1.160 3.70e4 (can't be 166 because its HBs move in Pfr but the NOE is identical) assign (resid 138 and name HAD# ) (resid 80 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !1.157 !!assign (resid 138 and name HAD# ) (resid 166 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !1.32 !assign (resid 138 and name HAD# ) (resid 143 and name HG ) 4.8 4.8 1.9 !1.12 !assign (resid 138 and name HAD# ) (resid 91 and name HB# ) 4.8 4.8 1.9 !1.12 ! - 0.936 7.19e4 !assign (resid 138 and name HAD# ) (resid 103 and name HD1# ) 4.8 4.8 1.9 !0.94 assign (resid 138 and name HAD# ) (resid 80 and (name HD1# or name HD2# )) 4.8 4.8 1.9 !0.94 !!assign (resid 138 and name HAD# ) (resid 77 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !0.81 !assign (resid 138 and name HAD# ) (resid 78 and (name HD1# or name HD2# )) 4.8 4.8 1.9 !0.92 !assign (resid 138 and name HAD# ) (resid 154 and (name HG1# or name HG2# )) 4.8 4.8 1.9 !0.93 !assign (resid 138 and name HAD# ) (resid 53 and (name HG1# or name HG2# )) 4.8 4.8 1.9 !0.961 ! - 0.752 1.78e5 assign (resid 138 and name HAD# ) (resid 87 and name HD1# ) 4.8 4.8 1.9 !0.76 !!assign (resid 138 and name HAD# ) (resid 94 and (name HD1# or name HD2# )) 4.8 4.8 1.9 !0.742 !!assign (resid 138 and name HAD# ) (resid 154 and (name HG1# or name HG2# )) 4.8 4.8 1.9 !0.74 !!assign (resid 138 and name HAD# ) (resid 65 and (name HG1# or name HG2# )) 4.8 4.8 1.9 !0.74 !!assign (resid 138 and name HAD# ) (resid 78 and (name HD2# or name HD1# )) 4.8 4.8 1.9 !0.73 !!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 4.8 1.9 !0.783 ! - 0.451 7.02e4 assign (resid 138 and name HAD# ) (resid 165 and (name HD1# or name HD2# )) 4.8 4.8 1.9 !0.455 OR (resid 138 and name HAD# ) (resid 143 and (name HD2# or name HD1# )) !4.8 4.8 1.9 !0.430 !!assign (resid 138 and name HAD# ) (resid 167 and (name HG2# or name HG1# )) 4.8 4.8 1.9 !0.482 ! - 0.235 2.36e5 assign (resid 138 and name HAD# ) (resid 138 and name HAA# ) 4.8 4.8 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 4.8 1.9 !-0.27 !! 3' Me (z=31) 22.3/1.65 HAE# minor conformation ! - 0.99 1.29e4 ! - 1.27 2.67e4 ! - 2.12 2.53e4 ! - 2.50 2.25e4 ! - 3.06 6.06e4 ! - 3.26 3.59e4 ! - 3.40 3.59e4 ! - 5.67 2.75e4 !*** 2 Me (z=43) 20.4/1.29 HAF# no change in Pfr? ! - 5.793 8.67e4 ! methine 5? (also seen by HAE# and HAC#!) assign (resid 138 and name HAF# ) (resid 138 and name HAN1 ) 4.8 4.8 1.9 !assign (resid 138 and name HAF# ) (resid 112 and name HA ) 4.8 4.8 1.9 !assign (resid 138 and name HAF# ) (resid 113 and name HA ) 4.8 4.8 1.9 ! - 4.058 2.30e5 assign (resid 138 and name HAF# ) (resid 86 and name HA ) 4.8 4.8 1.9 !4.049 ! - 3.714 4.25e4 assign (resid 138 and name HAF# ) (resid 87 and name HA ) 4.8 4.8 1.9 !3.72 !assign (resid 138 and name HAF# ) (resid 137 and (name HD2 or name HD1 )) 4.8 4.8 1.9 !3.70 !assign (resid 138 and name HAF# ) (resid 85 and (name HA1 or name HA2 )) 4.8 4.8 1.9 !3.695 ! - 3.404 1.49e5 assign (resid 138 and name HAF# ) (resid 138 and name HBP1 ) 4.8 4.8 1.9 !3.40 !assign (resid 138 and name HAF# ) (resid 138 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !3.397 ! - 3.148 4.30e5 !3-H = HBR1 assign (resid 138 and name HAF# ) (resid 138 and name HBR1 ) 3.3 3.3 1.3 !3.15 !!assign (resid 138 and name HAF# ) (resid 106 and name HA ) 3.3 3.3 1.3 !!assign (resid 138 and name HAF# ) (resid 140 and name HA ) 3.3 3.3 1.3 !!assign (resid 138 and name HAF# ) (resid 142 and (name HB2 or name HB1 )) 3.3 3.3 1.3 !3.160 !!assign (resid 138 and name HAF# ) (resid 141 and (name HB1 or name HB2 )) 3.3 3.3 1.3 ! - 2.863 3.68e4 #HBf shold be very different !assign (resid 138 and name HAF# ) (resid 138 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !2.848 !assign (resid 138 and name HAF# ) (resid 136 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !2.880 ! - 2.707 5.04e4 assign (resid 138 and name HAF# ) (resid 86 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !2.715 !assign (resid 138 and name HAF# ) (resid 139 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !2.72 ! - 2.557 7.22e5 !2-H = HBQ1 assign (resid 138 and name HAF# ) (resid 138 and name HBQ1 ) 1.8 1.8 0.7 !2.56 !assign (resid 138 and name HAF# ) (resid 86 and (name HB2 or name HB1 )) 1.8 1.8 0.7 !2.57 !assign (resid 138 and name HAF# ) (resid 134 and (name HB2 or name HB1 )) 1.8 1.8 0.7 !2.59 !assign (resid 138 and name HAF# ) (resid 54 and (name HB1 or name HB2 )) 1.8 1.8 0.7 !2.59 ! - 2.093 4.48e4 can't be to HAB# in Pfr - 1.01ppm!!! !!assign (resid 138 and name HAF# ) (resid 138 and name HAB# ) 4.8 4.8 1.9 !!assign (resid 138 and name HAF# ) (resid 137 and (name HG1 or name HG2 )) 4.8 4.8 1.9 !2.12 ! - 1.585 5.99e5 !assign (resid 138 and name HAF# ) (resid 138 and name HAE# ) 1.8 1.8 0.7 !1.525 ppm !*** 2 Me (z=51) 19.14/1.28 HAF# minor conformation ! - 1.437 5.31e4 ! - 1.65 ~1.0e4 ! - 2.516 6.24e4 ! - 3.039 4.11e4 ! - 3.406 2.72e4 !assign (resid 138 and name HAF# ) (resid 138 and name HBP1 ) 4.8 4.8 1.9 !3.40 ! - 4.069 2.47e4 !! ****************** 3-ALA 2.5e3 weakest 45e3 strongest ****************** !! bins: (2.5e3 <-> 10e3) 4.8A+/-40%; (10e3 <-> 30e3) 3.3A+/-40%; (30e3 <-> 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 4.8 1.9 !1.29 ! - 1.58 15.4e3 assign (resid 138 and name HBP1 ) (resid 138 and name HAE# ) 3.3 3.3 1.3 !1.58 ! - 2.09 gone in Pfr ! - 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 gone in Pfr ! - 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 ) 4.8 1.9 1.9 !5.79 !*** 2-H (HBQ1) 2.46/40.4 ppm ! - 1.27 45.3e3- confirms HAF# Pfr assignment (unchanged)!!! assign (resid 138 and name HBQ1 ) (resid 138 and name HAF# ) 1.8 1.8 0.7 !1.29 ! - 1.51 37.4e3 - confirms HAE# Pfr assignment (shifted)!!! assign (resid 138 and name HBQ1 ) (resid 138 and name HAE# ) 1.8 1.8 0.7 !1.525 !! - 2.80/2.83 too weak? !assign (resid 138 and name HBQ1 ) (resid 138 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !2.85 ! - 3.05 15.1e3 assign (resid 138 and name HBQ1 ) (resid 138 and name HBR1 ) 3.3 1.3 1.3 !3.15 ! - 3.38 6.7e3 assign (resid 138 and name HBQ1 ) (resid 138 and name HBP1 ) 4.8 1.9 1.9 !3.39 ! - 4.05 too weak? !assign (resid 138 and name HBQ1 ) (resid 86 and name HA ) 4.8 1.9 1.9 !4.05 ! - 5.76? too weak? !assign (resid 138 and name HBQ1 ) (resid 138 and name HAN1 ) 4.8 1.9 1.9 !5.79 ! - 6.40? too weak? !*** 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 3.3 1.3 !0.23 ! - 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 3.3 1.3 !1.29 !!assign (resid 138 and name HAQ1 ) (resid 153 and (name HG1# or name HG2# )) 3.3 3.3 1.3 !1.312 ! - 2.53/2.548 4.0e3 !!assign (resid 138 and name HAQ1 ) (resid 114 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !2.53 assign (resid 138 and name HAQ1 ) (resid 86 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !2.571 !!assign (resid 138 and name HAQ1 ) (resid 56 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !2.511 !*** 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 3.3 1.3 !0.23 ! - 1.54 11.9e3 assign (resid 138 and name HAQ2 ) (resid 138 and name HAQ1 ) 1.8 0.7 0.7 !1.54 ! - 2.53/2.55 7.6e3 !assign (resid 138 and name HAQ2 ) (resid 114 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !2.53 assign (resid 138 and name HAQ2 ) (resid 86 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !2.57 !assign (resid 138 and name HAQ3 ) (resid 56 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !2.51 !! 5.38e3 weakest 9.14e4 strongest !! bins: (5.38e3 <-> 3.4e4) 4.8A+/-40%; (3.4e4 <-> 6.5e4) 3.3A+/-40%; (6.5e4 <-> 9.14e4) 1.8 +/-40% ! - 0.247 1.82e4 ovl. or both? assign (resid 138 and name HND ) (resid 165 and (name HD1# or name HD2# )) 4.8 4.8 1.9 !0.25 !assign (resid 138 and name HND ) (resid 138 and name HAA# ) 4.8 4.8 1.9 !0.23 !assign (resid 138 and name HND ) (resid 143 and (name HD1# or name HD2# )) 4.8 4.8 1.9 !0.230 ! - 0.459 4.26e4 assign (resid 138 and name HND ) (resid 167 and (name HG2# or name HG1# )) 3.3 3.3 1.3 !0.482 !assign (resid 138 and name HND ) (resid 143 and (name HD2# or name HD1# )) 3.3 3.3 1.3 !0.430 ! - 0.744 1.44e4 !!assign (resid 138 and name HND ) (resid 94 and (name HD1# or name HD2# )) 4.8 4.8 1.9 !0.742 !!assign (resid 138 and name HND ) (resid 154 and (name HG2# or name HG1# )) 4.8 4.8 1.9 !0.740 !!assign (resid 138 and name HND ) (resid 65 and (name HG1# or name HG2# )) 4.8 4.8 1.9 !0.74 !assign (resid 138 and name HND ) (resid 87 and name HD1# ) 4.8 4.8 1.9 !0.760 assign (resid 138 and name HND ) (resid 103 and (name HG12 or name HG11 )) 4.8 4.8 1.9 !0.770 !!assign (resid 138 and name HND ) (resid 78 and (name HD2# or name HD1# )) 4.8 4.8 1.9 !0.71 !!assign (resid 138 and name HND ) (resid 80 and (name HD2# or name HD1# )) 4.8 4.8 1.9 !0.783 ! - 0.902 1.73e4 assign (resid 138 and name HND ) (resid 153 and (name HG1# or name HG2# )) 4.8 4.8 1.9 !0.906 !assign (resid 138 and name HND ) (resid 51 and (name HG1# or name HG2# )) 4.8 4.8 1.9 !0.897 !assign (resid 138 and name HND ) (resid 97 and (name HD1# or name HD2# )) 4.8 4.8 1.9 !0.896 !assign (resid 138 and name HND ) (resid 63 and name HG2# ) 4.8 4.8 1.9 !0.875 !assign (resid 138 and name HND ) (resid 53 and (name HG2# or name HG1# )) 4.8 4.8 1.9 !0.881 !assign (resid 138 and name HND ) (resid 154 and (name HG1# or name HG2# )) 4.8 4.8 1.9 !0.930 ! - 1.111 1.03e4 assign (resid 138 and name HND ) (resid 143 and name HG ) 4.8 1.9 1.9 !1.120 !assign (resid 138 and name HND ) (resid 91 and name HB# ) 4.8 4.8 1.9 !1.117 !assign (resid 138 and name HND ) (resid 104 and (name HG1# or name HG2# )) 4.8 4.8 1.9 !1.095 !assign (resid 138 and name HND ) (resid 152 and name HG ) 4.8 1.9 1.9 !1.140 ! - 1.319 2.64e4 assign (resid 138 and name HND ) (resid 153 and (name HG2# or name HG1# )) 4.8 4.8 1.9 !1.312 !assign (resid 138 and name HND ) (resid 135 and name HB ) 4.8 1.9 1.9 !1.330 ! - 1.595 1.60e4 Me-17 or Me-3' assign (resid 138 and name HND ) (resid 138 and name HAD# ) 4.8 4.8 1.9 !1.59 !assign (resid 138 and name HND ) (resid 138 and name HAE# ) 4.8 4.8 1.9 !1.58 ! - 1.867 9.14e4 Me-13 assign (resid 138 and name HND ) (resid 138 and name HAC# ) 1.8 1.8 0.7 !1.87 !assign (resid 138 and name HND ) (resid 155 and (name HB1 or name HB2 )) 1.8 1.8 0.7 !1.855 !assign (resid 138 and name HND ) (resid 154 and name HB ) 1.8 0.7 0.7 !1.880 !assign (resid 138 and name HND ) (resid 166 and (name HB1 or name HB2 )) 1.8 1.8 0.7 !1.890 !assign (resid 138 and name HND ) (resid 90 and (name HB1 or name HB2 )) 1.8 1.8 0.7 !1.855 ! - 2.038 5.38e3 noise? !assign (resid 138 and name HND ) (resid 153 and name HB ) 4.8 1.9 1.9 !2.068 !!assign (resid 138 and name HND ) (resid 80 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !2.013 ! - 2.372 7.88e3 assign (resid 138 and name HND ) (resid 146 and (name HG1 or name HG2 )) 4.8 4.8 1.9 !2.40 !!assign (resid 138 and name HND ) (resid 90 and (name HG1 or name HG2 )) 4.8 4.8 1.9 !2.319 ! - 2.631 1.01e4 assign (resid 138 and name HND ) (resid 54 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !2.59 !assign (resid 138 and name HND ) (resid 86 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !2.57 ! - 3.749 5.48e3 assign (resid 138 and name HND ) (resid 151 and (name HB1 or name HB2 )) 4.8 4.8 1.9 !3.772 !assign (resid 138 and name HND ) (resid 143 and name HA ) 4.8 1.9 1.9 !3.721 !!assign (resid 138 and name HND ) (resid 87 and name HA ) 4.8 1.9 1.9 !3.72 !!assign (resid 138 and name HND ) (resid 150 and name HA ) 4.8 1.9 1.9 !!assign (resid 138 and name HND ) (resid 81 and name HA ) 4.8 1.9 1.9 !assign (resid 138 and name HND ) (resid 137 and (name HD2 or name HD1 )) 4.8 4.8 1.9 !3.70 !assign (resid 138 and name HND ) (resid 85 and (name HA1 or name HA2 )) 4.8 4.8 1.9 !3.695 !assign (resid 138 and name HND ) (resid 145 and (name HB2 or name HB1 )) 4.8 4.8 1.9 !3.689 ! - 4.797 1.98e4 !assign (resid 138 and name HND ) (resid 53 and name HA ) 4.8 1.9 1.9 !4.795 !assign (resid 138 and name HND ) (resid 54 and name HA ) 4.8 1.9 1.9 !4.89 !!assign (resid 138 and name HND ) (resid 165 and name HA ) 4.8 1.9 1.9 !4.9 !!assign (resid 138 and name HND ) (resid 136 and name HA ) 4.8 1.9 1.9 !4.73 !!assign (resid 138 and name HND ) (resid 102 and name HA ) 4.8 1.9 1.9 !4.718 !!assign (resid 138 and name HND ) (resid 154 and name HA ) 4.8 1.9 1.9 !4.74 !!assign (resid 138 and name HND ) (resid 77 and name HA ) 4.8 1.9 1.9 ! - 5.507 5.67e3 - PCB methine 15 assign (resid 138 and name HND ) (resid 138 and name HAP1 ) 4.8 1.9 1.9 !5.51 inferred !assign (resid 138 and name HND ) (resid 51 and name HA ) 4.8 1.9 1.9 !5.47 !assign (resid 138 and name HND ) (resid 132 and name HA ) 4.8 1.9 1.9 !5.5 !assign (resid 138 and name HND ) (resid 170 and name HA ) 4.8 1.9 1.9 !5.56 ! - 6.469 3.72e4 assign (resid 138 and name HND ) (resid 142 and (name HE1 or name HE2 )) 3.3 3.3 1.3 !6.530 !assign (resid 138 and name HND ) (resid 100 and name HN ) 3.3 1.3 1.3 !6.442 !assign (resid 138 and name HND ) (resid 54 and (name HE1 or name HE2 )) 3.3 3.3 1.3 !6.35 ! - 6.847 9.48e3 assign (resid 138 and name HND ) (resid 142 and (name HD1 or name HD2 )) 4.8 4.8 1.9 !6.82 !assign (resid 138 and name HND ) (resid 99 and (name HE22 or name HE21 )) 4.8 4.8 1.9 !6.85 ! - 7.281 6.15e3 assign (resid 138 and name HND ) (resid 82 and (name HE1 or name HE2 )) 4.8 4.8 1.9 !7.28 !assign (resid 138 and name HND ) (resid 169 and name HE1 ) 4.8 1.9 1.9 !7.28 !!assign (resid 138 and name HND ) (resid 158 and name HD2 ) 4.8 1.9 1.9 !7.29 !!assign (resid 138 and name HND ) (resid 56 and name HZ ) 4.8 1.9 1.9 !7.21 !!assign (resid 138 and name HND ) (resid 87 and name HN ) 4.8 1.9 1.9 ! - 7.604 6.50e3 (must be the unassigned sc NHs of H139 or H169) !!assign (resid 138 and name HND ) (resid 63 and name HN ) 4.8 1.9 1.9 !7.559 !!assign (resid 138 and name HND ) (resid 92 and name HN ) 4.8 1.9 1.9 !7.553 !!assign (resid 138 and name HND ) (resid 132 and name HN ) 4.8 1.9 1.9 !7.562 !!assign (resid 138 and name HND ) (resid 82 and (name HD1 or name HD2 )) 4.8 4.8 1.9 !7.53 !assign (resid 138 and name HND ) (resid 139 and (name HE2 or name HD1 )) 4.8 4.8 1.9 !7.6? !assign (resid 138 and name HND ) (resid 169 and name HD1 ) 4.8 1.9 1.9 !7.6? ! - 10.070 7.97e3 assign (resid 138 and name HND ) (resid 169 and name HE2 ) 4.8 1.9 1.9 !10.07 !assign (resid 138 and name HND ) (resid 169 and name HN ) 4.8 1.9 1.9 !10.151 !!assign (resid 138 and name HND ) (resid 119 and name HE1 ) 4.8 1.9 1.9
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