NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
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626237 |
5yz9   |
36143 | cing | 1-original | 3 | XPLOR/CNS | distance | NOE | simple |
# Restraints file 3: 2dnoe_0420_NeNeX-ed assign ( resid 2 and name HA) ( resid 2 and name HB) 3.0 0.6 0.6 ! volume=791466936.000 peak=77 ppm1=3.497 ppm2=1.557 assign ( resid 2 and name HA) ( resid 2 and name HD1*) 2.9 0.6 0.6 ! volume=1011265904.000 peak=20 ppm1=3.496 ppm2=0.223 assign ( resid 2 and name HA) ( resid 2 and name HG1*) 3.3 0.7 0.7 ! volume=516453536.000 peak=21 ppm1=3.496 ppm2=0.030 assign ( resid 2 and name HA) ( resid 5 and name HB1) 3.3 1.7 1.7 ! volume=505931576.000 peak=76 ppm1=3.498 ppm2=1.641 assign ( resid 2 and name HA) ( resid 5 and name HG1) 3.2 1.6 1.6 ! volume=561483660.000 peak=75 ppm1=3.496 ppm2=1.417 assign ( resid 2 and name HB) ( resid 2 and name HA) 3.1 0.6 0.6 ! volume=780510440.000 peak=84 ppm1=1.558 ppm2=3.491 assign ( resid 2 and name HB) ( resid 2 and name HD1*) 3.1 0.6 0.6 ! volume=684228528.000 peak=82 ppm1=1.563 ppm2=0.224 assign ( resid 2 and name HB) ( resid 2 and name HG1*) 3.1 0.6 0.6 ! volume=659027944.000 peak=81 ppm1=1.562 ppm2=0.030 assign ( resid 2 and name HG1*) ( resid 2 and name HA) 3.4 0.7 0.7 ! volume=417467900.000 peak=80 ppm1=0.033 ppm2=3.491 assign ( resid 2 and name HG1*) ( resid 2 and name HB) 3.2 0.6 0.6 ! volume=575984364.000 peak=78 ppm1=0.033 ppm2=1.559 assign ( resid 2 and name HG1*) ( resid 3 and name HG1*) 4.0 0.8 0.8 ! volume=166181209.000 peak=79 ppm1=0.034 ppm2=1.072 assign ( resid 3 and name HA) ( resid 3 and name HB) 2.9 0.6 0.6 ! volume=1169189104.000 peak=92 ppm1=3.455 ppm2=1.990 assign ( resid 3 and name HA) ( resid 3 and name HG1*) 2.5 0.5 0.5 ! volume=2441461920.000 peak=95 ppm1=3.455 ppm2=0.797 assign ( resid 3 and name HA) ( resid 3 and name HG1*) 2.8 0.6 0.6 ! volume=1215887896.000 peak=94 ppm1=3.457 ppm2=1.070 assign ( resid 3 and name HA) ( resid 6 and name HB2) 3.4 0.7 0.7 ! volume=418104820.000 peak=93 ppm1=3.456 ppm2=2.287 assign ( resid 3 and name HG1*) ( resid 3 and name HA) 2.9 0.6 0.6 ! volume=1164472008.000 peak=103 ppm1=1.074 ppm2=3.453 assign ( resid 3 and name HG1*) ( resid 3 and name HB) 2.7 0.5 0.5 ! volume=1487893808.000 peak=101 ppm1=1.074 ppm2=1.995 assign ( resid 3 and name HG1*) ( resid 3 and name HG2*) 2.5 0.5 0.5 ! volume=2891424176.000 peak=102 ppm1=1.074 ppm2=0.806 assign ( resid 4 and name HA) ( resid 4 and name HB2) 3.2 0.6 0.6 ! volume=585566704.000 peak=137 ppm1=3.885 ppm2=1.959 assign ( resid 4 and name HA) ( resid 4 and name HG2) 3.5 0.7 0.7 ! volume=319959456.000 peak=138 ppm1=3.880 ppm2=2.270 assign ( resid 4 and name HA) ( resid 7 and name HD1) 3.8 0.8 0.8 ! volume=205074774.000 peak=141 ppm1=3.879 ppm2=3.124 assign ( resid 6 and name HA) ( resid 6 and name HD*) 3.5 1.7 1.7 ! volume=339633264.000 peak=17 ppm1=3.736 ppm2=6.797 assign ( resid 6 and name HD*) ( resid 2 and name HD1*) 3.3 0.7 0.7 ! volume=489102012.000 peak=196 ppm1=6.801 ppm2=0.218 assign ( resid 6 and name HD*) ( resid 3 and name HA) 3.3 0.7 0.7 ! volume=509468372.000 peak=202 ppm1=6.801 ppm2=3.454 assign ( resid 6 and name HD*) ( resid 3 and name HG1*) 3.2 0.6 0.6 ! volume=567026764.000 peak=273 ppm1=6.807 ppm2=0.838 assign ( resid 6 and name HD*) ( resid 5 and name HB1) 3.7 0.7 0.7 ! volume=236512202.000 peak=209 ppm1=6.802 ppm2=1.655 assign ( resid 6 and name HD*) ( resid 6 and name HA) 3.2 1.8 1.8 ! volume=626207756.000 peak=193 ppm1=6.801 ppm2=3.730 assign ( resid 6 and name HD*) ( resid 6 and name HE*) 2.5 0.5 0.5 ! volume=2358118288.000 peak=259 ppm1=6.803 ppm2=6.559 assign ( resid 6 and name HE*) ( resid 2 and name HD1*) 3.4 1.7 1.7 ! volume=420916268.000 peak=260 ppm1=6.564 ppm2=0.218 assign ( resid 6 and name HE*) ( resid 2 and name HG1*) 3.6 1.7 1.7 ! volume=316254488.000 peak=261 ppm1=6.563 ppm2=0.030 assign ( resid 6 and name HE*) ( resid 3 and name HA) 4.4 0.9 0.9 ! volume=89719989.000 peak=264 ppm1=6.563 ppm2=3.456 assign ( resid 6 and name HE*) ( resid 3 and name HG1*) 3.6 0.7 1.2 ! volume=316398844.000 peak=272 ppm1=6.563 ppm2=0.848 assign ( resid 6 and name HE*) ( resid 5 and name HB1) 3.9 0.8 0.8 ! volume=194310820.000 peak=262 ppm1=6.563 ppm2=1.659 assign ( resid 6 and name HE*) ( resid 6 and name HA) 4.4 0.9 0.9 ! volume=84870971.500 peak=263 ppm1=6.562 ppm2=3.730 assign ( resid 6 and name HE*) ( resid 6 and name HD*) 2.6 0.5 0.5 ! volume=1890574480.000 peak=258 ppm1=6.562 ppm2=6.796 assign ( resid 14 and name HA) ( resid 14 and name HG1*) 3.4 0.7 0.7 ! volume=446688520.000 peak=130 ppm1=3.988 ppm2=0.901 assign ( resid 17 and name HB1) ( resid 17 and name HD*) 3.3 0.7 0.7 ! volume=453540612.000 peak=13 ppm1=2.632 ppm2=7.050 assign ( resid 17 and name HD*) ( resid 17 and name HB2) 2.9 0.6 0.6 ! volume=1154760912.000 peak=230 ppm1=6.997 ppm2=2.958 assign ( resid 17 and name HD*) ( resid 19 and name HB1) 3.4 1.7 1.7 ! volume=445634508.000 peak=222 ppm1=7.005 ppm2=1.996 assign ( resid 17 and name HD*) ( resid 19 and name HB2) 3.6 1.7 1.7 ! volume=311435228.000 peak=236 ppm1=7.001 ppm2=2.304 assign ( resid 17 and name HE*) ( resid 16 and name HB2) 3.4 0.7 0.7 ! volume=433862288.000 peak=239 ppm1=6.871 ppm2=1.829 assign ( resid 17 and name HE*) ( resid 17 and name HB1) 3.8 0.8 0.8 ! volume=225546562.000 peak=235 ppm1=6.871 ppm2=2.592 assign ( resid 17 and name HE*) ( resid 17 and name HB2) 3.6 0.7 0.7 ! volume=272933804.000 peak=234 ppm1=6.870 ppm2=2.960 assign ( resid 17 and name HE*) ( resid 19 and name HB1) 3.8 1.8 1.8 ! volume=225675204.000 peak=238 ppm1=6.871 ppm2=2.011 assign ( resid 17 and name HE*) ( resid 19 and name HB2) 3.6 1.7 1.7 ! volume=292357054.000 peak=237 ppm1=6.872 ppm2=2.284 assign ( resid 20 and name HB1) ( resid 20 and name HN) 4.0 0.8 0.8 ! volume=148069179.000 peak=128 ppm1=3.071 ppm2=8.866 assign ( resid 20 and name HB2) ( resid 20 and name HN) 4.0 0.8 0.8 ! volume=157185305.000 peak=127 ppm1=2.989 ppm2=8.868 assign ( resid 20 and name HD*) ( resid 19 and name HB2) 3.8 1.2 1.2 ! volume=226994610.000 peak=190 ppm1=7.225 ppm2=2.313 assign ( resid 20 and name HD*) ( resid 20 and name HA) 3.3 0.7 0.7 ! volume=489850324.000 peak=188 ppm1=7.224 ppm2=4.417 assign ( resid 20 and name HD*) ( resid 20 and name HB1) 3.0 0.6 0.6 ! volume=926724440.000 peak=185 ppm1=7.224 ppm2=3.067 assign ( resid 20 and name HD*) ( resid 20 and name HB2) 3.0 0.6 0.6 ! volume=800901280.000 peak=186 ppm1=7.224 ppm2=2.991 assign ( resid 20 and name HD*) ( resid 20 and name HE*) 2.3 0.5 0.5 ! volume=4577934560.000 peak=201 ppm1=7.230 ppm2=6.803 assign ( resid 20 and name HD*) ( resid 20 and name HN) 3.3 0.7 0.7 ! volume=525108152.000 peak=275 ppm1=7.224 ppm2=8.866 assign ( resid 20 and name HD*) ( resid 21 and name HA2) 3.6 0.7 0.7 ! volume=278835900.000 peak=187 ppm1=7.223 ppm2=3.326 assign ( resid 20 and name HD*) ( resid 26 and name HA) 3.0 0.6 0.6 ! volume=847610504.000 peak=184 ppm1=7.224 ppm2=3.649 assign ( resid 20 and name HD*) ( resid 26 and name HB1) 3.4 0.7 0.7 ! volume=421865184.000 peak=191 ppm1=7.224 ppm2=2.232 assign ( resid 20 and name HE*) ( resid 19 and name HB2) 3.2 1.2 1.2 ! volume=631155404.000 peak=208 ppm1=6.801 ppm2=2.319 assign ( resid 20 and name HE*) ( resid 20 and name HB1) 3.4 0.7 0.7 ! volume=377118360.000 peak=204 ppm1=6.803 ppm2=3.052 assign ( resid 20 and name HE*) ( resid 20 and name HB2) 3.5 0.7 0.7 ! volume=371964500.000 peak=205 ppm1=6.802 ppm2=2.993 assign ( resid 20 and name HE*) ( resid 20 and name HD*) 2.2 0.4 0.4 ! volume=5047367776.000 peak=198 ppm1=6.804 ppm2=7.222 assign ( resid 20 and name HE*) ( resid 20 and name HN) 3.8 0.8 0.8 ! volume=201877938.000 peak=200 ppm1=6.802 ppm2=8.866 assign ( resid 20 and name HE*) ( resid 26 and name HA) 3.4 0.7 0.7 ! volume=377400448.000 peak=194 ppm1=6.802 ppm2=3.652 assign ( resid 20 and name HE*) ( resid 26 and name HB1) 3.5 0.7 0.7 ! volume=373981010.000 peak=207 ppm1=6.806 ppm2=2.234 assign ( resid 20 and name HE*) ( resid 3 and name HG1*) 3.9 0.8 0.8 ! volume=184800122.000 peak=210 ppm1=6.802 ppm2=1.069 assign ( resid 20 and name HN) ( resid 20 and name HB2) 3.6 0.7 0.7 ! volume=300044188.000 peak=278 ppm1=8.870 ppm2=2.988 assign ( resid 20 and name HN) ( resid 20 and name HD*) 3.3 0.7 0.7 ! volume=487213560.000 peak=274 ppm1=8.870 ppm2=7.220 assign ( resid 20 and name HN) ( resid 20 and name HE*) 4.1 0.8 0.8 ! volume=130788393.000 peak=276 ppm1=8.869 ppm2=6.801 assign ( resid 24 and name HA) ( resid 24 and name HB1) 3.1 0.6 0.6 ! volume=763227952.000 peak=133 ppm1=3.873 ppm2=2.051 assign ( resid 24 and name HA) ( resid 24 and name HB2) 2.9 0.6 0.6 ! volume=1172240488.000 peak=134 ppm1=3.870 ppm2=1.881 assign ( resid 24 and name HA) ( resid 24 and name HG1) 3.2 0.6 0.6 ! volume=565363872.000 peak=135 ppm1=3.873 ppm2=2.189 assign ( resid 24 and name HA) ( resid 27 and name HG2) 3.5 1.5 1.5 ! volume=321487544.000 peak=136 ppm1=3.870 ppm2=2.327 assign ( resid 25 and name HA) ( resid 25 and name HG1) 3.4 0.7 0.7 ! volume=400183116.000 peak=142 ppm1=3.946 ppm2=2.H223 assign ( resid 25 and name HA) ( resid 28 and name HB1) 3.2 0.6 0.6 ! volume=541883364.000 peak=126 ppm1=3.944 ppm2=1.776 assign ( resid 26 and name HA) ( resid 26 and name HN) 3.8 0.8 0.8 ! volume=214389134.000 peak=4 ppm1=3.660 ppm2=8.216 assign ( resid 29 and name HA) ( resid 29 and name HB*) 2.8 0.6 0.6 ! volume=1221071816.000 peak=124 ppm1=3.948 ppm2=0.705 assign ( resid 34 and name HD2) ( resid 34 and name HN) 3.6 0.7 0.7 ! volume=299034728.000 peak=129 ppm1=3.140 ppm2=7.319 assign ( resid 36 and name HB2) ( resid 36 and name HN) 3.5 0.7 0.7 ! volume=336632192.000 peak=5 ppm1=3.333 ppm2=8.218 assign ( resid 39 and name HD1*) ( resid 39 and name HD2*) 2.4 0.5 0.5 ! volume=3295243456.000 peak=314 ppm1=0.614 ppm2=0.266 assign ( resid 41 and name HA) ( resid 41 and name HN) 2.7 0.9 0.9 ! volume=57576847.000 peak=62 ppm1=5.645 ppm2=8.248 assign ( resid 41 and name HA) ( resid 42 and name HN) 3.5 1.8 1.8 ! volume=119926174.000 peak=36 ppm1=5.640 ppm2=9.486 assign ( resid 41 and name HA) ( resid 75 and name HD1*) 4.5 0.9 0.9 ! volume=81114865.000 peak=59 ppm1=5.641 ppm2=0.851 assign ( resid 41 and name HA) ( resid 75 and name HG1*) 4.2 0.8 0.8 ! volume=124027633.000 peak=58 ppm1=5.641 ppm2=0.903 assign ( resid 41 and name HB1) ( resid 41 and name HA) 3.5 0.7 0.7 ! volume=351940140.000 peak=87 ppm1=2.410 ppm2=5.638 assign ( resid 41 and name HB1) ( resid 41 and name HD*) 3.4 0.7 0.7 ! volume=431758296.000 peak=89 ppm1=2.411 ppm2=6.743 assign ( resid 41 and name HB1) ( resid 42 and name HN) 4.5 0.9 0.9 ! volume=75853379.000 peak=117 ppm1=2.407 ppm2=9.486 assign ( resid 41 and name HB2) ( resid 41 and name HA) 3.4 0.7 0.7 ! volume=414447800.000 peak=86 ppm1=3.008 ppm2=5.638 assign ( resid 41 and name HB2) ( resid 41 and name HD*) 3.3 0.7 0.7 ! volume=480710220.000 peak=88 ppm1=3.011 ppm2=6.743 assign ( resid 41 and name HB2) ( resid 42 and name HN) 4.5 0.9 0.9 ! volume=79213702.000 peak=116 ppm1=3.009 ppm2=9.476 assign ( resid 41 and name HD*) ( resid 41 and name HA) 3.5 0.7 0.7 ! volume=357030740.000 peak=217 ppm1=6.749 ppm2=5.638 assign ( resid 41 and name HD*) ( resid 41 and name HB1) 3.1 0.6 0.6 ! volume=659255428.000 peak=220 ppm1=6.749 ppm2=2.407 assign ( resid 41 and name HD*) ( resid 41 and name HB2) 3.2 0.6 0.6 ! volume=623923380.000 peak=219 ppm1=6.749 ppm2=3.005 assign ( resid 41 and name HD*) ( resid 41 and name HE*) 2.5 0.5 0.5 ! volume=2430959616.000 peak=215 ppm1=6.749 ppm2=7.007 assign ( resid 41 and name HD*) ( resid 43 and name HG2) 3.3 0.7 0.7 ! volume=473659444.000 peak=225 ppm1=6.749 ppm2=1.280 assign ( resid 41 and name HD*) ( resid 75 and name HA) 3.7 0.7 0.7 ! volume=263042056.000 peak=218 ppm1=6.748 ppm2=4.102 assign ( resid 41 and name HE*) ( resid 41 and name HB1) 3.8 0.8 0.8 ! volume=208032864.000 peak=221 ppm1=7.012 ppm2=2.406 assign ( resid 41 and name HE*) ( resid 41 and name HD*) 2.5 0.5 0.5 ! volume=2357073904.000 peak=214 ppm1=7.013 ppm2=6.744 assign ( resid 41 and name HE*) ( resid 43 and name HG1) 3.4 0.7 0.7 ! volume=408999380.000 peak=224 ppm1=7.009 ppm2=1.561 assign ( resid 41 and name HE*) ( resid 43 and name HG2) 3.1 0.6 0.6 ! volume=771212932.000 peak=211 ppm1=7.011 ppm2=1.281 assign ( resid 42 and name HB2) ( resid 42 and name HN) 4.4 1.9 0.9 ! volume=89217736.000 peak=118 ppm1=1.858 ppm2=9.485 assign ( resid 42 and name HG1) ( resid 42 and name HN) 4.6 0.9 0.9 ! volume=64358816.000 peak=119 ppm1=1.580 ppm2=9.484 assign ( resid 42 and name HN) ( resid 41 and name HA) 3.2 0.8 0.8 ! volume=196007630.000 peak=38 ppm1=9.491 ppm2=5.635 assign ( resid 42 and name HN) ( resid 41 and name HB1) 4.2 0.8 0.8 ! volume=109516418.000 peak=42 ppm1=9.492 ppm2=2.409 assign ( resid 42 and name HN) ( resid 41 and name HB2) 4.2 0.8 0.8 ! volume=123100353.000 peak=41 ppm1=9.492 ppm2=3.005 assign ( resid 42 and name HN) ( resid 41 and name HD*) 4.4 0.9 0.9 ! volume=87978438.000 peak=37 ppm1=9.491 ppm2=6.739 assign ( resid 42 and name HN) ( resid 42 and name HA) 3.5 1.0 1.0 ! volume=47205214.500 peak=39 ppm1=9.490 ppm2=4.974 assign ( resid 42 and name HN) ( resid 42 and name HB*) 4.1 1.8 1.8 ! volume=126889665.000 peak=44 ppm1=9.490 ppm2=1.856 assign ( resid 42 and name HN) ( resid 42 and name HG*) 4.2 1.8 0.8 ! volume=111634621.000 peak=45 ppm1=9.491 ppm2=1.577 assign ( resid 42 and name HN) ( resid 75 and name HA) 4.6 0.9 0.9 ! volume=70286658.000 peak=40 ppm1=9.490 ppm2=4.098 assign ( resid 46 and name HB1) ( resid 46 and name HA) 3.1 0.6 0.6 ! volume=741435600.000 peak=161 ppm1=2.951 ppm2=5.124 assign ( resid 46 and name HB2) ( resid 46 and name HA) 3.2 0.6 0.6 ! volume=572900140.000 peak=85 ppm1=2.389 ppm2=5.124 assign ( resid 49 and name HA) ( resid 49 and name HG2*) 2.9 0.6 0.6 ! volume=1006816848.000 peak=121 ppm1=3.751 ppm2=0.997 assign ( resid 49 and name HA) ( resid 48 and name HB1) 3.4 1.7 1.7 ! volume=433546384.000 peak=18 ppm1=3.744 ppm2=2.875 assign ( resid 49 and name HG2*) ( resid 51 and name HA) 3.4 1.7 1.7 ! volume=433546384.000 peak=18 ppm1=3.744 ppm2=2.875 assign ( resid 49 and name HG2*) ( resid 71 and name HA) 3.4 1.7 1.7 ! volume=433546384.000 peak=18 ppm1=3.744 ppm2=2.875 assign ( resid 49 and name HG2*) ( resid 49 and name HA) 3.4 1.7 1.7 ! volume=433546384.000 peak=18 ppm1=3.744 ppm2=2.875 assign ( resid 49 and name HG2*) ( resid 49 and name HB) 3.4 1.7 1.7 ! volume=433546384.000 peak=18 ppm1=3.744 ppm2=2.875 assign ( resid 49 and name HG2*) ( resid 51 and name HG1) 3.8 1.5 1.5 ! volume=433546384.000 peak=18 ppm1=3.744 ppm2=2.875 assign ( resid 49 and name HG2*) ( resid 51 and name HG2) 3.8 1.5 1.5 ! volume=433546384.000 peak=18 ppm1=3.744 ppm2=2.875 assign ( resid 49 and name HG2*) ( resid 71 and name HG2*) 3.5 1.6 1.6 ! volume=666320136.000 peak=120 ppm1=3.740 ppm2=1.887 assign ( resid 49 and name HB) ( resid 49 and name HG2*) 3.3 0.7 0.7 ! volume=528966040.000 peak=125 ppm1=3.950 ppm2=0.997 assign ( resid 29 and name HA) ( resid 29 and name HB*) 3.4 1.7 1.7 ! volume=432577248.000 peak=123 ppm1=3.948 ppm2=0.805 assign ( resid 51 and name HA) ( resid 51 and name HB1) 3.0 0.6 0.6 ! volume=929601464.000 peak=108 ppm1=3.609 ppm2=1.898 assign ( resid 51 and name HA) ( resid 51 and name HB2) 2.7 0.5 0.5 ! volume=1472395688.000 peak=107 ppm1=3.609 ppm2=2.028 assign ( resid 51 and name HA) ( resid 51 and name HG1) 3.2 0.6 0.6 ! volume=553878656.000 peak=106 ppm1=3.609 ppm2=2.199 assign ( resid 51 and name HB1) ( resid 51 and name HG2) 3.2 0.6 0.6 ! volume=553878656.000 peak=106 ppm1=3.609 ppm2=2.199 assign ( resid 53 and name HA) ( resid 53 and name HD1*) 3.2 1.5 1.5 ! volume=538977716.000 peak=305 ppm1=3.999 ppm2=0.551 assign ( resid 53 and name HD1*) ( resid 53 and name HA) 2.4 1.5 1.5 ! volume=3012908848.000 peak=297 ppm1=0.555 ppm2=3.996 assign ( resid 53 and name HD2*) ( resid 53 and name HA) 3.2 1.6 1.6 ! volume=602108696.000 peak=296 ppm1=0.316 ppm2=3.996 assign ( resid 53 and name HD1*) ( resid 53 and name HB1) 2.8 0.6 0.6 ! volume=1336572744.000 peak=293 ppm1=0.316 ppm2=1.450 assign ( resid 53 and name HD1*) ( resid 53 and name HB1) 3.0 0.6 0.6 ! volume=828576888.000 peak=301 ppm1=0.557 ppm2=1.460 assign ( resid 53 and name HD2*) ( resid 53 and name HB2) 2.9 0.6 0.6 ! volume=982204832.000 peak=302 ppm1=0.557 ppm2=0.977 assign ( resid 53 and name HD2*) ( resid 53 and name HB2) 3.0 0.6 0.6 ! volume=882091576.000 peak=303 ppm1=0.317 ppm2=0.975 assign ( resid 53 and name HD1*) ( resid 53 and name HD2*) 2.4 0.5 0.5 ! volume=3332957472.000 peak=304 ppm1=0.556 ppm2=0.312 assign ( resid 53 and name HD2*) ( resid 69 and name HE2) 3.2 0.6 0.6 ! volume=578848184.000 peak=291 ppm1=0.316 ppm2=2.066 assign ( resid 53 and name HD1*) ( resid 69 and name HE2) 3.1 0.6 0.6 ! volume=763024672.000 peak=294 ppm1=0.316 ppm2=2.833 assign ( resid 54 and name HA2) ( resid 54 and name HA1) 2.8 0.6 0.6 ! volume=1205115712.000 peak=122 ppm1=3.747 ppm2=4.192 assign ( resid 56 and name HB1) ( resid 72 and name HD2) 3.6 0.7 0.7 ! volume=287201970.000 peak=14 ppm1=2.533 ppm2=7.051 assign ( resid 56 and name HB2) ( resid 72 and name HD2) 3.7 0.7 0.7 ! volume=243580232.000 peak=154 ppm1=1.945 ppm2=7.051 assign ( resid 58 and name HD*) ( resid 58 and name HA) 3.6 0.7 0.7 ! volume=302316416.000 peak=162 ppm1=7.323 ppm2=4.346 assign ( resid 58 and name HD*) ( resid 58 and name HB1) 3.4 1.7 1.7 ! volume=442219636.000 peak=166 ppm1=7.323 ppm2=3.134 assign ( resid 58 and name HD*) ( resid 58 and name HB2) 3.8 1.8 1.8 ! volume=212084696.000 peak=164 ppm1=7.322 ppm2=3.412 assign ( resid 59 and name HA) ( resid 59 and name HB1) 3.3 0.7 0.7 ! volume=473144072.000 peak=139 ppm1=3.881 ppm2=1.746 assign ( resid 59 and name HA) ( resid 59 and name HB2) 3.1 0.6 0.6 ! volume=676936576.000 peak=132 ppm1=3.877 ppm2=1.407 assign ( resid 59 and name HA) ( resid 59 and name HD1*) 3.3 0.7 0.7 ! volume=496490624.000 peak=131 ppm1=3.877 ppm2=0.212 assign ( resid 60 and name HA) ( resid 60 and name HB1) 3.4 0.7 0.7 ! volume=414975600.000 peak=52 ppm1=5.522 ppm2=2.519 assign ( resid 60 and name HA) ( resid 60 and name HB2) 3.3 0.7 0.7 ! volume=448548544.000 peak=48 ppm1=5.522 ppm2=3.327 assign ( resid 60 and name HA) ( resid 61 and name HG2*) 4.9 1.0 1.0 ! volume=45203215.500 peak=65 ppm1=5.523 ppm2=1.133 assign ( resid 60 and name HA) ( resid 61 and name HG2*) 5.6 1.1 1.1 ! volume=20937108.625 peak=143 ppm1=5.523 ppm2=1.197 assign ( resid 60 and name HB1) ( resid 60 and name HA) 3.2 0.6 0.6 ! volume=560781232.000 peak=98 ppm1=2.520 ppm2=5.518 assign ( resid 60 and name HB2) ( resid 60 and name HA) 3.1 0.6 0.6 ! volume=681332684.000 peak=99 ppm1=3.335 ppm2=5.518 assign ( resid 62 and name HA) ( resid 62 and name HB1) 3.5 0.7 0.7 ! volume=338469458.000 peak=104 ppm1=3.615 ppm2=2.631 assign ( resid 62 and name HA) ( resid 62 and name HB2) 3.4 0.7 0.7 ! volume=418838060.000 peak=105 ppm1=3.616 ppm2=3.259 assign ( resid 62 and name HA) ( resid 67 and name HG2*) 3.3 1.7 1.7 ! volume=503067620.000 peak=109 ppm1=3.607 ppm2=0.997 assign ( resid 62 and name HB1) ( resid 62 and name HA) 3.6 0.7 0.7 ! volume=283617204.000 peak=11 ppm1=2.632 ppm2=3.610 assign ( resid 62 and name HB1) ( resid 62 and name HB2) 2.3 0.7 0.7 ! volume=537011484.000 peak=9 ppm1=2.643 ppm2=3.262 assign ( resid 62 and name HB2) ( resid 62 and name HA) 3.4 0.7 0.7 ! volume=397929344.000 peak=10 ppm1=3.266 ppm2=3.610 assign ( resid 62 and name HB2) ( resid 62 and name HB1) 2.1 0.6 0.6 ! volume=744642984.000 peak=8 ppm1=3.265 ppm2=2.628 assign ( resid 63 and name HD*) ( resid 63 and name HB1) 3.1 0.6 0.6 ! volume=694865228.000 peak=269 ppm1=6.976 ppm2=2.861 assign ( resid 63 and name HD*) ( resid 63 and name HB2) 3.2 0.6 0.6 ! volume=579498568.000 peak=270 ppm1=6.976 ppm2=2.758 assign ( resid 63 and name HD*) ( resid 63 and name HE*) 2.4 0.5 0.5 ! volume=3437474496.000 peak=265 ppm1=6.973 ppm2=7.189 assign ( resid 63 and name HE*) ( resid 63 and name HD*) 2.4 0.5 0.5 ! volume=3718469952.000 peak=266 ppm1=7.196 ppm2=6.972 assign ( resid 64 and name HB1) ( resid 64 and name HA) 3.4 0.7 0.7 ! volume=431105860.000 peak=2 ppm1=3.353 ppm2=5.073 assign ( resid 64 and name HB1) ( resid 64 and name HD2) 4.1 0.8 0.8 ! volume=133111858.000 peak=7 ppm1=3.352 ppm2=6.893 assign ( resid 64 and name HB2) ( resid 64 and name HA) 3.4 0.7 0.7 ! volume=415038086.000 peak=3 ppm1=2.841 ppm2=5.072 assign ( resid 64 and name HB2) ( resid 64 and name HB1) 2.6 0.5 0.5 ! volume=1837101936.000 peak=1 ppm1=2.837 ppm2=3.335 assign ( resid 64 and name HB2) ( resid 64 and name HD2) 3.7 0.7 0.7 ! volume=230517914.000 peak=6 ppm1=2.849 ppm2=6.894 assign ( resid 64 and name HD2) ( resid 63 and name HB2) 3.7 0.7 0.7 ! volume=240992566.000 peak=146 ppm1=6.899 ppm2=2.760 assign ( resid 64 and name HD2) ( resid 64 and name HA) 4.1 0.8 0.8 ! volume=128382249.000 peak=147 ppm1=6.898 ppm2=5.072 assign ( resid 64 and name HD2) ( resid 64 and name HB1) 3.7 0.7 0.7 ! volume=267645602.000 peak=145 ppm1=6.898 ppm2=3.339 assign ( resid 64 and name HD2) ( resid 64 and name HB2) 3.3 0.7 0.7 ! volume=515800108.000 peak=144 ppm1=6.899 ppm2=2.847 assign ( resid 65 and name HA) ( resid 65 and name HB1) 3.1 0.6 0.6 ! volume=666320136.000 peak=120 ppm1=3.740 ppm2=1.887 assign ( resid 65 and name HA) ( resid 62 and name HB2) 3.5 1.7 1.7 ! volume=337040966.000 peak=19 ppm1=3.744 ppm2=2.650 assign ( resid 66 and name HB2) ( resid 67 and name HG2*) 4.2 1.6 1.6 ! volume=666320136.000 peak=120 ppm1=3.740 ppm2=1.887 assign ( resid 67 and name HG2*) ( resid 67 and name HB) 3.2 0.6 0.6 ! volume=666320136.000 peak=120 ppm1=3.740 ppm2=1.887 assign ( resid 67 and name HG2*) ( resid 67 and name HA) 3.2 0.6 0.6 ! volume=666320136.000 peak=120 ppm1=3.740 ppm2=1.887 assign ( resid 69 and name HB1) ( resid 53 and name HD1*) 3.5 0.7 0.7 ! volume=371129082.000 peak=307 ppm1=2.072 ppm2=0.312 assign ( resid 69 and name HD1) ( resid 53 and name HD1*) 3.2 0.6 0.6 ! volume=546995392.000 peak=308 ppm1=1.780 ppm2=0.311 assign ( resid 69 and name HE2) ( resid 53 and name HD1*) 3.2 0.6 0.6 ! volume=551798956.000 peak=306 ppm1=2.839 ppm2=0.312 assign ( resid 70 and name HB1) ( resid 49 and name HA) 3.8 1.6 1.6 ! volume=1463033328.000 peak=16 ppm1=2.882 ppm2=2.659 assign ( resid 70 and name HB1) ( resid 70 and name HD*) 3.4 0.7 0.7 ! volume=430893248.000 peak=22 ppm1=2.885 ppm2=7.257 assign ( resid 70 and name HB2) ( resid 49 and name HA) 4.1 1.6 1.6 ! volume=1142934832.000 peak=15 ppm1=2.653 ppm2=2.867 assign ( resid 70 and name HB2) ( resid 70 and name HD*) 3.4 0.7 0.7 ! volume=391369918.000 peak=23 ppm1=2.656 ppm2=7.257 assign ( resid 70 and name HD*) ( resid 49 and name HB) 3.8 1.5 1.5 ! volume=3169459008.000 peak=245 ppm1=6.706 ppm2=6.463 assign ( resid 70 and name HD*) ( resid 49 and name HG2*) 3.4 1.5 1.5 ! volume=3169459008.000 peak=245 ppm1=6.706 ppm2=6.463 assign ( resid 70 and name HD*) ( resid 53 and name HD1*) 3.5 1.5 1.5 ! volume=3523755040.000 peak=35 ppm1=6.466 ppm2=6.699 assign ( resid 70 and name HD*) ( resid 53 and name HD2*) 3.8 1.5 1.5 ! volume=3523755040.000 peak=35 ppm1=6.466 ppm2=6.699 assign ( resid 70 and name HD*) ( resid 69 and name HG1) 3.4 0.7 0.7 ! volume=385660674.000 peak=180 ppm1=7.258 ppm2=1.454 assign ( resid 70 and name HD*) ( resid 70 and name HA) 3.1 1.6 1.6 ! volume=736561768.000 peak=170 ppm1=7.258 ppm2=4.183 assign ( resid 70 and name HD*) ( resid 70 and name HB1) 3.1 0.6 0.6 ! volume=743289600.000 peak=174 ppm1=7.258 ppm2=2.879 assign ( resid 70 and name HD*) ( resid 70 and name HB2) 3.1 0.6 0.6 ! volume=729536396.000 peak=175 ppm1=7.259 ppm2=2.651 assign ( resid 70 and name HD*) ( resid 70 and name HE*) 2.3 0.5 0.5 ! volume=4140477216.000 peak=173 ppm1=7.258 ppm2=6.822 assign ( resid 70 and name HD*) ( resid 70 and name HN) 3.5 0.7 0.7 ! volume=330308310.000 peak=172 ppm1=7.260 ppm2=8.368 assign ( resid 70 and name HE*) ( resid 49 and name HB) 4.2 1.5 1.5 ! volume=3523755040.000 peak=35 ppm1=6.466 ppm2=6.699 assign ( resid 70 and name HE*) ( resid 49 and name HG2*) 3.8 1.5 1.5 ! volume=3523755040.000 peak=35 ppm1=6.466 ppm2=6.699 assign ( resid 70 and name HE*) ( resid 53 and name HD1*) 3.5 1.5 1.5 ! volume=3523755040.000 peak=35 ppm1=6.466 ppm2=6.699 assign ( resid 70 and name HE*) ( resid 53 and name HD2*) 3.8 1.5 1.5 ! volume=3523755040.000 peak=35 ppm1=6.466 ppm2=6.699 assign ( resid 70 and name HE*) ( resid 69 and name HG1) 3.5 0.7 0.7 ! volume=343040726.000 peak=288 ppm1=6.827 ppm2=1.454 assign ( resid 70 and name HE*) ( resid 70 and name HA) 3.8 1.8 1.8 ! volume=207841849.000 peak=284 ppm1=6.827 ppm2=4.183 assign ( resid 70 and name HE*) ( resid 70 and name HB1) 3.8 0.8 0.8 ! volume=225007924.000 peak=286 ppm1=6.824 ppm2=2.878 assign ( resid 70 and name HE*) ( resid 70 and name HB2) 4.0 0.8 0.8 ! volume=147012315.000 peak=287 ppm1=6.828 ppm2=2.649 assign ( resid 70 and name HE*) ( resid 70 and name HD*) 2.3 0.5 0.5 ! volume=4028021536.000 peak=203 ppm1=6.826 ppm2=7.254 assign ( resid 71 and name HA) ( resid 71 and name HG1*) 2.7 0.5 0.5 ! volume=1475801552.000 peak=97 ppm1=3.454 ppm2=0.647 assign ( resid 71 and name HA) ( resid 71 and name HG2*) 3.2 0.6 0.6 ! volume=556495860.000 peak=96 ppm1=3.457 ppm2=0.709 assign ( resid 71 and name HG2*) ( resid 71 and name HN) 3.4 1.7 0.7 ! volume=426548688.000 peak=24 ppm1=0.794 ppm2=8.619 assign ( resid 72 and name HB1) ( resid 72 and name HA) 3.5 0.7 0.7 ! volume=317898114.000 peak=90 ppm1=3.460 ppm2=5.067 assign ( resid 72 and name HB2) ( resid 72 and name HA) 3.8 0.8 0.8 ! volume=221491396.000 peak=91 ppm1=2.703 ppm2=5.067 assign ( resid 72 and name HD2) ( resid 72 and name HA) 3.4 0.7 0.7 ! volume=412881180.000 peak=148 ppm1=7.056 ppm2=5.066 assign ( resid 72 and name HD2) ( resid 72 and name HB1) 3.3 0.7 0.7 ! volume=502289868.000 peak=149 ppm1=7.055 ppm2=3.457 assign ( resid 72 and name HD2) ( resid 72 and name HB2) 3.4 0.7 0.7 ! volume=403285944.000 peak=152 ppm1=7.056 ppm2=2.702 assign ( resid 73 and name HA) ( resid 45 and name HA) 3.7 0.7 0.7 ! volume=255301248.000 peak=46 ppm1=5.474 ppm2=4.141 assign ( resid 73 and name HA) ( resid 44 and name HD1*) 3.2 0.7 0.7 ! volume=255301248.000 peak=46 ppm1=5.474 ppm2=4.141 assign ( resid 73 and name HA) ( resid 45 and name HD1*) 5.1 1.0 1.0 ! volume=35502781.000 peak=68 ppm1=5.475 ppm2=0.724 assign ( resid 73 and name HA) ( resid 46 and name HN) 4.8 1.0 1.0 ! volume=54132461.500 peak=74 ppm1=5.474 ppm2=8.553 assign ( resid 73 and name HA) ( resid 73 and name HB1) 2.7 0.9 0.9 ! volume=60357353.500 peak=54 ppm1=5.523 ppm2=2.272 assign ( resid 73 and name HA) ( resid 73 and name HB2) 2.2 0.8 0.8 ! volume=118815908.000 peak=50 ppm1=5.474 ppm2=2.888 assign ( resid 73 and name HA) ( resid 74 and name HA) 5.4 1.1 1.1 ! volume=25638729.250 peak=72 ppm1=5.475 ppm2=4.967 assign ( resid 73 and name HA) ( resid 74 and name HN) 3.5 0.9 0.9 ! volume=96225955.000 peak=73 ppm1=5.475 ppm2=8.921 assign ( resid 73 and name HB1) ( resid 73 and name HA) 2.6 0.7 0.7 ! volume=298609520.000 peak=64 ppm1=2.267 ppm2=5.468 assign ( resid 73 and name HD*) ( resid 72 and name HA) 3.7 0.7 0.7 ! volume=260070070.000 peak=246 ppm1=6.703 ppm2=5.067 assign ( resid 73 and name HD*) ( resid 73 and name HA) 3.2 0.6 0.6 ! volume=612260704.000 peak=243 ppm1=6.703 ppm2=5.468 assign ( resid 73 and name HD*) ( resid 73 and name HB1) 3.0 0.6 0.6 ! volume=821317016.000 peak=250 ppm1=6.704 ppm2=2.260 assign ( resid 73 and name HD*) ( resid 73 and name HB2) 3.1 0.6 0.6 ! volume=728377320.000 peak=248 ppm1=6.704 ppm2=2.888 assign ( resid 73 and name HD*) ( resid 73 and name HE*) 2.4 0.5 0.5 ! volume=3169459008.000 peak=245 ppm1=6.706 ppm2=6.463 assign ( resid 73 and name HE*) ( resid 45 and name HB) 3.4 0.7 0.7 ! volume=387351432.000 peak=28 ppm1=6.468 ppm2=1.966 assign ( resid 73 and name HE*) ( resid 45 and name HD1*) 3.5 1.7 1.7 ! volume=348641668.000 peak=32 ppm1=6.467 ppm2=0.733 assign ( resid 73 and name HE*) ( resid 71 and name HG1*) 3.5 0.6 0.6 ! volume=1012658592.000 peak=33 ppm1=6.466 ppm2=0.646 assign ( resid 73 and name HE*) ( resid 71 and name HG2*) 3.5 0.7 0.7 ! volume=453483720.000 peak=31 ppm1=6.468 ppm2=0.795 assign ( resid 73 and name HE*) ( resid 72 and name HA) 4.1 0.8 0.8 ! volume=129840006.000 peak=247 ppm1=6.466 ppm2=5.067 assign ( resid 73 and name HE*) ( resid 72 and name HN) 3.3 0.7 0.7 ! volume=473867088.000 peak=242 ppm1=6.466 ppm2=7.007 assign ( resid 73 and name HE*) ( resid 73 and name HA) 3.7 0.7 0.7 ! volume=247066390.000 peak=244 ppm1=6.465 ppm2=5.468 assign ( resid 73 and name HE*) ( resid 73 and name HB1) 3.2 1.6 1.6 ! volume=573628052.000 peak=27 ppm1=6.467 ppm2=2.294 assign ( resid 73 and name HE*) ( resid 73 and name HD*) 2.4 0.5 0.5 ! volume=3523755040.000 peak=35 ppm1=6.466 ppm2=6.699 assign ( resid 68 and name HB2) ( resid 67 and name HN) 3.4 1.0 1.0 ! volume=3523755040.000 peak=35 ppm1=6.466 ppm2=6.699 assign ( resid 68 and name HB*) ( resid 65 and name HA) 3.5 1.0 1.0 ! assign ( resid 46 and name HD21) ( resid 71 and name HG2*) 4.2 1.0 1.0 ! volume=3523755040.000 peak=35 ppm1=6.466 ppm2=6.699 assign ( resid 46 and name HD21) ( resid 46 and name HA) 3.8 1.0 1.0 ! volume=3523755040.000 peak=35 ppm1=6.466 ppm2=6.699 assign ( resid 46 and name HD21) ( resid 46 and name HD22) 2.4 0.8 0.8 ! volume=3523755040.000 peak=35 ppm1=6.466 ppm2=6.699 assign ( resid 46 and name HD21) ( resid 46 and name HN) 3.2 1.0 1.0 ! volume=3523755040.000 peak=35 ppm1=6.466 ppm2=6.699 assign ( resid 67 and name HG2*) ( resid 64 and name HB1) 4.2 1.0 1.0 ! volume=3523755040.000 peak=35 ppm1=6.466 ppm2=6.699 assign ( resid 67 and name HG2*) ( resid 64 and name HD2) 3.5 1.0 1.0 ! volume=3523755040.000 peak=35 ppm1=6.466 ppm2=6.699 assign ( resid 40 and name HD2) ( resid 18 and name HB1) 3.5 0.8 0.8 ! height=77453816.0 peak=601 ppm1=6.466 ppm2=6.699 assign ( resid 40 and name HD2) ( resid 18 and name HB2) 3.2 0.8 0.8 ! height=87094216.0 peak=602 ppm1=6.466 ppm2=6.699 assign ( resid 40 and name HD2) ( resid 26 and name HB1) 4.2 1.8 1.8 ! height=13522181.0 peak=606 ppm1=6.466 ppm2=6.699 assign ( resid 40 and name HD2) ( resid 26 and name HB2) 4.0 1.5 1.5 ! height=48606496.0 peak=598 ppm1=6.466 ppm2=6.699 assign ( resid 40 and name HD2) ( resid 36 and name HB2) 3.5 1.0 1.0 ! height=66065128.0 peak=596 ppm1=6.466 ppm2=6.699 assign ( resid 40 and name HD2) ( resid 39 and name HB*) 4.2 1.8 1.8 ! height=27230596.0 peak=604 ppm1=6.466 ppm2=6.699
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