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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636368 |
6d37   |
30453 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | simple |
# Restraints file 1: test.tbl remark Date: Tue Sep 20 15:33:57 PDT 2011 remark title /home1/dvgloyd/Desktop/test.tbl remark DISTINT version 0.8alpha remark TABLE OF INTERPROTON DISTANCES remark Values are: d, d-, d+ remark For the Eq.: d=A*(int.)^B, A=14, B=-0.25 remark For the Eq.: d+=Ae^(Bd), A=0.0384, B=0.7317 remark For the Eq.: d-=Ad+B, A=0.3167, B=-0.5167 remark (G) Geminal nOes are commented out. remark (Q) Restraints with unassigned residues are commented out. remark (A) Proton label not recognized during Precanced Mode processing. remark (Ss=0.2 Se=0.4) Sharp aromatic corrections for (s)pecific hydrogens or rotationally (e)quivalent hydrogens. remark (C2=1.04) Corrected for the contribution of 2 coincident methylene proton to the nOe. remark (C3=1.2) Corrected for the contribution of 3 coincident methyl protons to the nOe. remark (Cm=1.3) Corrected for the contribution of 2 coincident methyl groups to the nOe. remark (W2=0.2) Corrected for methylene proton not being stereospecifically assigned. (* replaced with #) remark (W3=0.4) Corrected for methyl group not being stereospecifically assigned. (* replaced with #) set echo = false end set wrnlev = 0 end ! atom1 atom2 d d- d+ # ppm1 ppm2 intens. codes ! Start Here assign (resid 10 and name ha2 ) (resid 10 and name hn ) 2.48 0.27 0.23 ! 136 0.75 8.31 1023.69 assign (resid 10 and name ha1 ) (resid 10 and name hn ) 3.11 0.47 0.37 ! 133 3.07 8.30 412.38 assign (resid 10 and name ha2 ) (resid 5 and name hz2 ) 3.82 0.49 0.56 ! 135 0.75 7.18 97.1382 Ss assign (resid 10 and name ha2 ) (resid 5 and name hh2 ) 3.76 0.37 0.51 ! 134 0.74 7.22 87.4098 Ss assign (resid 10 and name hn ) (resid 8 and name hn ) 3.86 0.87 0.95 ! 137 8.32 7.79 104.493 assign (resid 11 and name hd1 ) (resid 10 and name ha1 ) 2.50 0.50 0.22 ! 149 3.45 3.07 226.582 assign (resid 11 and name hd2 ) (resid 10 and name ha1 ) 2.38 0.25 0.21 ! 154 3.75 3.07 169.635 assign (resid 11 and name hd1 ) (resid 10 and name ha2 ) 2.80 0.50 0.50 ! 150 3.46 0.75 108.141 !assign (resid 11 and name hg# ) (resid 11 and name hb2 ) 2.24 0.28 0.30 ! 160 2.19 2.05 1534.24 !assign (resid 11 and name hd1 ) (resid 11 and name hg# ) 2.63 0.32 0.26 ! 151 3.46 2.19 797.856 assign (resid 11 and name ha ) (resid 11 and name hb1 ) 2.30 0.21 0.21 ! 139 4.62 2.54 460.505 !assign (resid 11 and name ha ) (resid 11 and name hg# ) 3.08 0.46 0.36 ! 141 4.62 2.19 429.425 !assign (resid 11 and name hd2 ) (resid 11 and name hg# ) 2.64 0.48 0.38 ! 156 3.75 2.19 396.452 assign (resid 11 and name ha ) (resid 11 and name hb2 ) 3.60 0.62 0.54 ! 140 4.62 2.04 228.454 assign (resid 11 and name hd2 ) (resid 12 and name hn ) 3.01 0.35 0.25! 157 3.75 7.35 296.82 assign (resid 11 and name ha ) (resid 12 and name hn ) 3.65 0.64 0.56 ! 142 4.62 7.35 215.932 assign (resid 11 and name hb2 ) (resid 12 and name hn ) 3.69 0.65 0.57 ! 146 2.04 7.35 206.232 assign (resid 11 and name hg2 ) (resid 12 and name hn ) 3.71 0.56 0.54 ! 161 2.20 7.36 143.289 assign (resid 11 and name hd1 ) (resid 12 and name hn ) 4.17 0.80 0.81 ! 152 3.45 7.35 127.383 assign (resid 11 and name ha ) (resid 13 and name hn ) 4.20 0.81 0.83 ! 143 4.62 8.09 123.729 assign (resid 11 and name hd1 ) (resid 5 and name hz2 ) 3.03 0.44 0.55 ! 148 3.45 7.21 453.888 Ss assign (resid 11 and name ha ) (resid 5 and name hz2 ) 2.62 0.47 0.58 ! 138 4.62 7.19 404.465 Ss assign (resid 11 and name hd1 ) (resid 5 and name hh2 ) 2.53 0.49 0.60 ! 147 3.45 7.22 369.981 Ss assign (resid 11 and name hg1 ) (resid 5 and name hz2 ) 3.38 0.55 0.65 ! 159 2.19 7.19 295.484 Ss assign (resid 11 and name hg1 ) (resid 5 and name hh2 ) 2.88 0.58 0.69 ! 158 2.19 7.22 263.353 Ss assign (resid 11 and name hb1 ) (resid 5 and name hz2 ) 4.00 0.75 0.91 ! 144 2.54 7.18 150.781 Ss assign (resid 11 and name hd2 ) (resid 5 and name hh2 ) 4.19 0.81 1.02 ! 153 3.76 7.21 125.208 Ss !assign (resid 12 and name ha ) (resid 12 and name hb# ) 2.61 0.21 0.23 ! 162 4.23 1.42 1725.58 C3 assign (resid 12 and name ha ) (resid 12 and name hn ) 2.64 0.32 0.26 ! 163 4.23 7.35 793.97 assign (resid 12 and name hb# ) (resid 12 and name hn ) 2.84 0.28 0.26 ! 167 1.42 7.35 1217.25 C3 assign (resid 12 and name hn ) (resid 13 and name hn ) 2.60 0.21 0.21 ! 169 7.35 8.09 1378.1 assign (resid 12 and name ha ) (resid 13 and name hb1 ) 4.65 0.81 1.22 ! 164 4.23 3.57 423.981 assign (resid 12 and name hb# ) (resid 13 and name hn ) 3.87 0.61 0.49 ! 168 1.42 8.09 355.275 C3 assign (resid 12 and name ha ) (resid 13 and name hn ) 3.96 0.74 0.70 ! 165 4.22 8.10 156.51 assign (resid 12 and name ha ) (resid 14 and name hn ) 3.56 0.58 0.48 ! 166 4.23 7.33 267.075 !assign (resid 13 and name ha ) (resid 13 and name hb2 ) 2.42 0.25 0.23 ! 171 4.17 3.92 1111.83 !assign (resid 13 and name ha ) (resid 13 and name hb1 ) 2.64 0.32 0.27 ! 170 4.17 3.56 787.559 assign (resid 13 and name hb1 ) (resid 13 and name hn ) 2.41 0.40 0.32 ! 174 3.57 8.09 544.376 assign (resid 13 and name ha ) (resid 13 and name hn ) 3.04 0.45 0.36 ! 172 4.17 8.10 446.964 assign (resid 13 and name hb2 ) (resid 13 and name hn ) 3.42 0.73 0.68 ! 176 3.91 8.09 161.974 assign (resid 13 and name ha ) (resid 14 and name hn ) 3.94 0.73 0.69 ! 173 4.16 7.33 158.936 assign (resid 14 and name hn ) (resid 13 and name hn ) 2.54 0.29 0.25 ! 181 7.33 8.09 922.198 assign (resid 14 and name ha ) (resid 14 and name hn ) 2.66 0.42 0.33 ! 178 4.43 7.33 501.351 assign (resid 14 and name hb# ) (resid 14 and name hn ) 3.02 0.34 0.29 ! 180 1.50 7.33 960.615 C3 !assign (resid 14 and name ha ) (resid 14 and name hb# ) 2.54 0.29 0.25 ! 177 4.42 1.51 753.876 C3 assign (resid 14 and name hn ) (resid 15 and name hn ) 2.58 0.30 0.25 ! 182 7.34 8.07 863.268 assign (resid 14 and name ha ) (resid 15 and name hn ) 3.24 0.45 0.36 ! 179 4.43 8.07 239.799 assign (resid 15 and name hb2 ) (resid 15 and name hn ) 3.04 0.45 0.35 ! 189 1.77 8.07 451.539 assign (resid 15 and name ha ) (resid 15 and name hn ) 3.04 0.45 0.35 ! 184 4.83 8.07 246.774 assign (resid 15 and name hg* ) (resid 15 and name hn ) 4.06 0.77 0.75 ! 192 1.42 8.07 140.77 assign (resid 15 and name hb3 ) (resid 15 and name hn ) 3.05 0.45 0.35 ! 191 1.87 8.07 135.062 assign (resid 15 and name hg* ) (resid 15 and name hn ) 4.27 0.83 0.87 ! 193 1.47 8.07 116.094 assign (resid 15 and name ha ) (resid 16 and name hd1 ) 2.51 0.28 0.24 ! 185 4.84 3.85 974.376 assign (resid 15 and name ha ) (resid 16 and name hd2 ) 2.70 0.48 0.49 ! 186 4.84 3.69 720.29 assign (resid 15 and name hb* ) (resid 5 and name hd1 ) 3.17 0.49 0.59 ! 187 1.77 7.09 380.801 Ss assign (resid 15 and name hg* ) (resid 5 and name he1 ) 3.32 0.54 0.64 ! 188 1.77 9.59 315.006 Ss !assign (resid 15 and name hb* ) (resid 5 and name hd1 ) 3.56 0.61 0.72 ! 190 1.85 7.09 240.213 Ss assign (resid 15 and name hn ) (resid 5 and name he1 ) 3.88 0.71 0.86 ! 194 8.09 9.60 170.021 Ss assign (resid 15 and name ha ) (resid 5 and name he1 ) 4.25 0.83 1.06 ! 183 4.83 9.59 117.768 Ss !assign (resid 16 and name hb1 ) (resid 15 and name hb* ) 2.82 0.38 0.30 ! 201 2.13 1.77 604.801 assign (resid 16 and name hd2 ) (resid 15 and name hb* ) 3.74 0.67 0.59 ! 208 3.70 1.88 196.39 assign (resid 16 and name hd2 ) (resid 15 and name hb* ) 3.93 0.73 0.68 ! 207 3.70 1.76 161.55 !assign (resid 16 and name hb1 ) (resid 16 and name hg# ) 2.36 0.23 0.22 ! 202 2.13 1.99 1241.43 !assign (resid 16 and name ha ) (resid 16 and name hb1 ) 2.58 0.43 0.34 ! 197 4.58 2.13 486.146 !assign (resid 16 and name hd1 ) (resid 16 and name hg# ) 2.97 0.49 0.39 ! 206 3.85 1.99 378.55 !assign (resid 16 and name ha ) (resid 16 and name hb2 ) 2.82 0.27 0.33 ! 198 4.58 1.75 279.647 !assign (resid 16 and name hd2 ) (resid 16 and name hg# ) 2.54 0.29 0.25 ! 209 3.70 1.99 269.108 !assign (resid 16 and name ha ) (resid 16 and name hg# ) 3.61 0.63 0.54 ! 199 4.58 1.99 225.904 !assign (resid 16 and name hb1 ) (resid 17 and name hg# ) 2.30 0.21 0.21 ! 204 2.13 1.74 1370.56 !assign (resid 16 and name ha ) (resid 17 and name hd# ) 2.35 0.23 0.22 ! 200 4.59 3.48 1249.36 !assign (resid 16 and name hg# ) (resid 17 and name hg# ) 3.00 0.43 0.34 ! 210 1.99 1.73 476.284 assign (resid 16 and name hb1 ) (resid 17 and name hd2 ) 3.16 0.68 0.77 ! 203 2.12 3.47 136.065 assign (resid 16 and name ha ) (resid 5 and name hz2 ) 4.23 0.72 0.95 ! 196 4.59 7.19 119.808 Ss assign (resid 16 and name ha ) (resid 5 and name he1 ) 4.04 0.79 0.95 ! 195 4.59 9.59 119.152 Ss !assign (resid 17 and name hd# ) (resid 17 and name hg# ) 2.83 0.44 0.35 ! 226 3.48 1.68 454.065 !assign (resid 17 and name hd# ) (resid 17 and name hg# ) 2.81 0.46 0.37 ! 225 3.48 1.73 418.341 assign (resid 17 and name ha ) (resid 17 and name hb1 ) 2.30 0.21 0.21 ! 215 2.56 0.44 320.218 assign (resid 17 and name ha ) (resid 17 and name hb2 ) 3.00 0.43 0.34 ! 216 2.56 1.33 209.867 !assign (resid 17 and name hg# ) (resid 17 and name hb1 ) 2.92 0.41 0.53 ! 228 1.68 0.45 143.795 assign (resid 17 and name hb2 ) (resid 2 and name he1 ) 3.31 0.54 0.48 ! 219 1.31 6.82 170.495 Se Ca assign (resid 17 and name hb1 ) (resid 2 and name he1 ) 3.99 0.82 1.23 ! 217 0.45 6.81 132.449 Se Ca !assign (resid 17 and name hd# ) (resid 5 and name hz2 ) 2.92 0.41 0.53 ! 224 3.47 7.19 527.867 Ss assign (resid 17 and name hd1 ) (resid 5 and name hz2 ) 2.75 0.58 0.41 ! 222 3.48 7.18 441.682 Ss assign (resid 17 and name hd1 ) (resid 5 and name hh2 ) 3.49 0.59 0.69 ! 221 3.48 7.22 259.563 Ss assign (resid 17 and name ha ) (resid 5 and name hd1 ) 3.61 0.63 0.74 ! 211 2.55 7.09 225.415 Ss assign (resid 17 and name ha ) (resid 5 and name he1 ) 3.65 0.64 0.76 ! 212 2.56 9.59 215.337 Ss assign (resid 17 and name hd1 ) (resid 5 and name hd1 ) 4.08 0.71 0.81 ! 223 3.47 7.10 169.007 Ss assign (resid 17 and name ha ) (resid 5 and name hz2 ) 4.08 0.78 0.96 ! 214 2.56 7.19 138.436 Ss assign (resid 17 and name hg1 ) (resid 5 and name hz2 ) 4.21 0.85 1.10 ! 227 1.68 7.18 111.63 Ss assign (resid 17 and name ha ) (resid 5 and name hh2 ) 4.33 0.85 1.11 ! 213 2.55 7.21 109.733 Ss assign (resid 17 and name hb1 ) (resid 5 and name hz2 ) 3.70 0.61 0.83 ! 218 0.44 7.19 93.7548 Ss assign (resid 18 and name hd1 ) (resid 17 and name ha ) 2.31 0.35 0.24 ! 234 3.17 2.56 974.184 assign (resid 18 and name hd2 ) (resid 17 and name ha ) 2.58 0.38 0.30 ! 240 2.92 2.56 604.405 assign (resid 18 and name ha ) (resid 18 and name hb1 ) 2.52 0.37 0.30 ! 229 4.35 2.25 611.605 assign (resid 18 and name hd1 ) (resid 18 and name hg# ) 2.78 0.43 0.34 ! 236 3.17 1.84 490.307 assign (resid 18 and name hd2 ) (resid 18 and name hg# ) 2.54 0.29 0.25 ! 241 2.91 1.84 288.979 assign (resid 18 and name ha ) (resid 18 and name hg# ) 3.59 0.62 0.53 ! 230 4.35 1.84 231.369 assign (resid 18 and name ha ) (resid 18 and name hb2 ) 2.89 0.62 0.53 ! Overlapped assign (resid 18 and name ha ) (resid 19 and name hn ) 2.40 0.24 0.22 ! 231 4.35 8.38 1153.92 assign (resid 18 and name hb1 ) (resid 19 and name hn ) 4.28 0.84 0.88 ! 232 2.26 8.38 113.987 assign (resid 18 and name hd1 ) (resid 2 and name hd1 ) 4.45 0.51 0.52 ! 233 3.17 7.08 263.465 Se Ca ! overlapped assign (resid 18 and name hd2 ) (resid 2 and name hd1 ) 3.14 0.71 0.66 ! 237 2.91 7.09 185.595 Se Ca assign (resid 18 and name hg# ) (resid 2 and name hd1 ) 4.04 0.74 1.10 ! 242 1.82 7.07 168.978 Se Ca assign (resid 18 and name hg# ) (resid 2 and name hn ) 4.39 0.87 0.96 ! 243 1.83 9.11 103.201 assign (resid 18 and name hd2 ) (resid 2 and name he1 ) 4.60 0.92 1.43 ! 238 2.91 6.82 100.373 Se Ca assign (resid 18 and name hd2 ) (resid 5 and name hd1 ) 3.74 0.66 0.79 ! 239 2.92 7.10 198.601 Ss assign (resid 19 and name ha ) (resid 19 and name hn ) 3.50 0.59 0.50 ! 244 4.28 8.40 255.451 assign (resid 19 and name hb1 ) (resid 19 and name hn ) 4.03 0.76 0.73 ! 245 3.82 8.38 146.045 assign (resid 1 and name ha ) (resid 1 and name hn ) 2.51 0.37 0.46 ! 1 4.20 8.68 625.102 assign (resid 1 and name hb# ) (resid 1 and name hn ) 3.09 0.69 0.97 ! 5 1.48 8.68 1144.33 C3 !assign (resid 1 and name ha ) (resid 1 and name hb# ) 2.71 0.30 0.39 ! 0 4.18 1.49 1104.12 C3 assign (resid 1 and name hn ) (resid 2 and name hn ) 2.92 0.41 0.88 ! 7 8.70 9.11 528.84 assign (resid 1 and name ha ) (resid 2 and name hn ) 3.74 0.67 0.59 ! 2 4.19 9.11 196.25 assign (resid 1 and name hb# ) (resid 2 and name hn ) 3.08 0.46 0.36 ! 6 1.48 9.11 405.116 C3 assign (resid 1 and name ha ) (resid 4 and name hb* ) 3.29 0.40 1.02 ! 3 4.19 2.16 548.443 assign (resid 1 and name ha ) (resid 4 and name hg* ) 4.45 0.89 1.00 ! 4 4.19 2.39 97.9528 assign (resid 2 and name ha ) (resid 18 and name hg* ) 2.80 0.53 0.43 ! 16 4.06 1.84 328.064 assign (resid 2 and name ha ) (resid 18 and name hd2 ) 3.00 0.50 0.50 ! 15 4.07 2.92 151.39 assign (resid 2 and name he# ) (resid 2 and name hd# ) 2.20 0.26 1.02 ! 22 6.83 7.09 4852.82 Se Se Ca Ca assign (resid 2 and name hb# ) (resid 2 and name hn ) 2.54 0.29 0.25 ! 18 3.10 9.11 1666.69 assign (resid 2 and name hb# ) (resid 2 and name hn ) 2.54 0.29 0.25 ! 21 3.10 9.11 1666.69 assign (resid 2 and name hb# ) (resid 2 and name hd# ) 2.33 0.20 0.62 ! 17 3.10 7.07 1526.49 Se Ca assign (resid 2 and name ha ) (resid 2 and name hd# ) 3.23 0.48 0.80 ! 8 4.06 7.08 415.132 Se Ca assign (resid 2 and name ha ) (resid 2 and name hn ) 3.29 0.53 0.43 ! 9 4.07 9.11 327.634 !assign (resid 2 and name hb# ) (resid 2 and name he# ) 3.80 0.67 1.00 ! 20 3.10 6.81 215.247 Se Ca assign (resid 2 and name hb# ) (resid 3 and name hn ) 2.68 0.33 0.27 ! 19 3.10 8.54 749.963 assign (resid 2 and name ha ) (resid 3 and name hn ) 3.89 0.72 0.66 ! 10 4.06 8.54 167.368 assign (resid 2 and name he# ) (resid 5 and name hz3 ) 3.30 0.51 1.03 ! 23 6.84 6.94 380.086 Se Ss Ca assign (resid 2 and name ha ) (resid 5 and name hb1 ) 2.64 0.40 0.60 ! 11 4.06 3.54 305.14 assign (resid 2 and name ha ) (resid 5 and name hn ) 3.52 0.60 0.51 ! 13 4.06 8.12 249.714 assign (resid 2 and name ha ) (resid 5 and name he3 ) 4.28 0.84 1.08 ! 12 4.06 6.95 114.239 Ss assign (resid 2 and name ha ) (resid 6 and name hn ) 4.02 0.76 0.73 ! 14 4.07 8.58 146.513 assign (resid 3 and name hn ) (resid 2 and name hn ) 2.83 0.45 0.30 ! 33 8.56 9.12 719.452 assign (resid 3 and name hb# ) (resid 3 and name hn ) 2.80 0.27 0.25 ! 30 1.54 8.54 1292.44 C3 assign (resid 3 and name ha ) (resid 3 and name hn ) 2.98 0.43 0.34 ! 25 4.12 8.54 487.066 !assign (resid 3 and name ha ) (resid 3 and name hb# ) 2.72 0.37 0.31 ! 24 4.12 1.55 845.665 C3 assign (resid 3 and name ha ) (resid 4 and name hn ) 3.40 0.56 0.46 ! 26 4.12 8.10 287.8 assign (resid 3 and name hb# ) (resid 4 and name hn ) 3.60 0.52 0.41 ! 31 1.54 8.10 475.915 C3 assign (resid 3 and name ha ) (resid 6 and name hn ) 3.48 0.59 0.49 ! 29 4.12 8.58 261.692 assign (resid 3 and name ha ) (resid 6 and name hb2 ) 3.58 0.68 0.61 ! 27 4.12 1.81 188.696 assign (resid 3 and name ha ) (resid 6 and name hd1# ) 3.85 0.60 0.48 ! 28 4.12 0.98 361.772 C3 assign (resid 3 and name hb# ) (resid 6 and name hn ) 4.85 0.92 0.89 ! 32 1.54 8.58 143.784 C3 assign (resid 1 and name ha# ) (resid 1 and name hn ) 2.55 0.21 1.06 ! 39 2.16 8.68 1647.22 assign (resid 1 and name ha# ) (resid 2 and name hn ) 4.71 0.78 0.78 ! 40 2.17 9.11 135.019 assign (resid 4 and name hn ) (resid 3 and name hn ) 2.81 0.37 0.30 ! 48 8.11 8.54 613.85 assign (resid 1 and name ha# ) (resid 3 and name hn ) 4.15 0.80 0.80 ! 41 2.17 8.54 129.397 !assign (resid 4 and name hg# ) (resid 4 and name hb# ) 2.56 0.17 0.19 ! 45 2.40 2.15 1770.64 assign (resid 4 and name hb# ) (resid 4 and name hn ) 2.63 0.42 0.41 ! 42 2.17 8.10 1302.12 assign (resid 4 and name ha ) (resid 4 and name hn ) 2.94 0.41 0.33 ! 36 4.09 8.10 513.812 !assign (resid 4 and name ha ) (resid 4 and name hb# ) 2.76 0.48 0.39 ! 34 4.09 2.16 384.582 !assign (resid 4 and name ha ) (resid 4 and name hg# ) 2.75 0.53 0.44 ! 35 4.08 2.39 317.143 !assign (resid 4 and name hg# ) (resid 4 and name he* ) 3.71 0.66 0.58 ! 46 2.39 7.46 202.672 assign (resid 4 and name hg# ) (resid 4 and name hn ) 4.37 0.87 0.94 ! 47 2.39 8.10 105.659 assign (resid 4 and name hn ) (resid 5 and name hn ) 2.62 0.41 0.53 ! 49 8.10 8.12 5297 assign (resid 4 and name hb# ) (resid 5 and name hn ) 2.85 0.39 0.31 ! 43 2.17 8.12 581.271 assign (resid 4 and name ha ) (resid 5 and name hn ) 3.35 0.44 0.44 ! 37 4.09 8.12 305.802 assign (resid 4 and name ha ) (resid 7 and name hn ) 3.13 0.48 0.38 ! 38 4.09 8.19 398.755 assign (resid 5 and name ha ) (resid 8 and name hb2 ) 3.60 0.45 0.51 ! 50 4.23 3.10 110.266 !assign (resid 5 and name hh2 ) (resid 5 and name hz3 ) 1.94 0.10 0.56 ! 69 7.22 7.09 2693.5 Ss Ss !assign (resid 5 and name hz3 ) (resid 5 and name he3 ) 2.23 0.19 0.60 ! 71 7.10 6.95 1542.2 Ss Ss assign (resid 5 and name hd1 ) (resid 5 and name he1 ) 2.31 0.22 0.61 ! 67 7.11 9.59 1347.9 Ss Ss assign (resid 5 and name hb1 ) (resid 5 and name hn ) 2.65 0.37 0.38 ! 61 3.54 8.12 932.684 assign (resid 5 and name hb2 ) (resid 5 and name hd1 ) 2.55 0.29 0.45 ! 63 3.16 7.09 910.701 Ss assign (resid 5 and name hb2 ) (resid 5 and name hn ) 2.60 0.31 0.26 ! 65 3.17 8.12 843.047 assign (resid 5 and name ha ) (resid 5 and name hb2 ) 2.54 0.38 0.31 ! 51 4.23 3.16 593.421 assign (resid 5 and name hz2 ) (resid 5 and name he1 ) 2.86 0.39 0.71 ! 70 7.20 9.60 575.832 Ss Ss assign (resid 5 and name hb1 ) (resid 5 and name he3 ) 2.90 0.50 0.52 ! 60 3.54 6.95 544.357 Ss assign (resid 5 and name ha ) (resid 5 and name hn ) 2.93 0.41 0.33 ! 53 4.23 8.12 520.685 assign (resid 5 and name ha ) (resid 5 and name hd1 ) 2.94 0.41 0.53 ! 52 4.22 7.09 516.607 Ss assign (resid 5 and name hb1 ) (resid 5 and name hd1 ) 3.28 0.62 0.73 ! 59 3.54 7.09 233.434 Ss assign (resid 5 and name hb2 ) (resid 5 and name he3 ) 4.10 0.78 0.97 ! 64 3.16 6.95 135.935 Ss assign (resid 5 and name hn ) (resid 6 and name hn ) 2.67 0.33 0.27 ! 72 8.13 8.58 755.221 assign (resid 5 and name hb1 ) (resid 6 and name hn ) 2.89 0.40 0.32 ! 62 3.54 8.58 552.232 assign (resid 5 and name he3 ) (resid 6 and name hn ) 3.07 0.45 0.56 ! 68 6.96 8.58 434.988 Ss assign (resid 5 and name hb2 ) (resid 6 and name hn ) 3.81 0.69 0.62 ! 66 3.16 8.58 183.253 !assign (resid 5 and name ha ) (resid 6 and name hd1# ) 4.37 0.76 0.66 ! 54 4.24 0.97 218.692 C3 assign (resid 5 and name ha ) (resid 6 and name hn ) 3.50 0.40 0.60 ! 55 4.21 8.58 70.3123 assign (resid 5 and name ha ) (resid 8 and name hn ) 3.75 0.73 0.66 ! 57 4.23 7.79 117.204 assign (resid 6 and name ha ) (resid 10 and name hn ) 2.92 0.41 0.33 ! 84 3.32 8.31 526.234 assign (resid 6 and name ha ) (resid 10 and name ha1 ) 3.66 0.71 0.65 ! 82 3.31 3.05 173.093 assign (resid 6 and name ha ) (resid 10 and name ha2 ) 3.12 0.41 0.33 ! 83 3.31 0.75 136.651 assign (resid 6 and name hd1# ) (resid 2 and name he2 ) 3.57 0.55 0.94 ! 95 0.98 6.82 462.053 Se C3 Ca assign (resid 6 and name hd2# ) (resid 2 and name he# ) 4.05 0.64 1.02 ! 99 0.90 6.82 344.681 Se C3 Ca assign (resid 6 and name hg ) (resid 5 and name he3 ) 2.72 0.50 0.48 ! 103 1.60 6.95 356.381 Ss assign (resid 6 and name hd2# ) (resid 5 and name hz3 ) 3.00 0.55 0.68 ! 101 0.90 7.09 422.864 Ss C3 assign (resid 6 and name hd1# ) (resid 5 and name hz3 ) 3.92 0.62 0.74 ! 97 0.98 7.08 337.916 Ss C3 assign (resid 6 and name hg ) (resid 5 and name hz3 ) 4.00 0.75 0.91 ! 104 1.59 7.09 150.736 Ss assign (resid 6 and name hd2# ) (resid 5 and name he3 ) 4.03 0.66 0.78 ! 100 0.90 6.95 301.336 Ss C3 assign (resid 6 and name hb2 ) (resid 5 and name he3 ) 4.06 0.77 0.95 ! 88 1.82 6.96 141.654 Ss assign (resid 6 and name hb2 ) (resid 5 and name hn ) 4.45 0.89 1.00 ! 89 1.82 8.12 97.8259 assign (resid 6 and name ha ) (resid 5 and name he3 ) 4.53 0.92 1.26 ! 73 3.33 6.95 91.2972 Ss assign (resid 6 and name hd1# ) (resid 5 and name he3 ) 5.18 1.02 1.33 ! 96 0.97 6.95 110.359 Ss C3 assign (resid 6 and name hb2 ) (resid 6 and name hn ) 2.71 0.34 0.28 ! 93 1.81 8.58 712.267 assign (resid 6 and name hg ) (resid 6 and name hn ) 2.83 0.38 0.30 ! 107 1.60 8.58 600.602 !assign (resid 6 and name hg ) (resid 6 and name hd2# ) 2.88 0.29 0.27 ! 106 1.61 0.90 1156.77 C3 !assign (resid 6 and name hg ) (resid 6 and name hd1# ) 2.94 0.31 0.28 ! 105 1.60 0.99 1068.24 C3 assign (resid 6 and name ha ) (resid 6 and name hn ) 2.96 0.42 0.33 ! 79 3.32 8.58 500.484 !assign (resid 6 and name ha ) (resid 6 and name hd2# ) 3.16 0.38 0.32 ! 77 3.32 0.90 802.494 C3 assign (resid 6 and name hb1 ) (resid 6 and name hn ) 3.21 0.50 0.40 ! 86 1.44 8.58 360.479 !assign (resid 6 and name hb2 ) (resid 6 and name hg ) 3.31 0.53 0.43 ! 92 1.81 1.60 319.718 assign (resid 6 and name ha ) (resid 6 and name hb1 ) 2.50 0.30 0.30 ! 74 3.31 1.43 289.263 assign (resid 6 and name ha ) (resid 6 and name hb2 ) 3.44 0.57 0.48 ! 75 3.31 1.81 273.403 !assign (resid 6 and name hb1 ) (resid 6 and name hd2# ) 3.50 0.49 0.39 ! 85 1.43 0.90 530.949 C3 assign (resid 6 and name ha ) (resid 6 and name hd1# ) 4.08 0.67 0.56 ! 76 3.31 0.97 286.603 C3 !assign (resid 6 and name ha ) (resid 6 and name hg ) 4.09 0.78 0.77 ! 78 3.31 1.60 136.674 !assign (resid 6 and name hb2 ) (resid 6 and name hd1# ) 4.09 0.68 0.56 ! 90 1.81 0.98 283.763 C3 !assign (resid 6 and name hb2 ) (resid 6 and name hd2# ) 4.69 0.87 0.81 ! 91 1.81 0.90 164.154 C3 assign (resid 6 and name hd2# ) (resid 6 and name hn ) 4.90 0.93 0.91 ! 102 0.90 8.58 138.697 C3 assign (resid 6 and name hd1# ) (resid 6 and name hn ) 5.06 0.98 1.01 ! 98 0.98 8.58 121.312 C3 assign (resid 6 and name hb2 ) (resid 7 and name hn ) 3.14 0.48 0.38 ! 94 1.81 8.19 392.815 assign (resid 6 and name hb1 ) (resid 7 and name hn ) 3.34 0.54 0.44 ! 87 1.44 8.19 309.242 assign (resid 6 and name ha ) (resid 7 and name hn ) 3.61 0.61 0.63 ! 80 3.31 8.19 134.381 assign (resid 6 and name hg ) (resid 7 and name hn ) 4.29 0.84 0.89 ! 108 1.60 8.19 113.055 assign (resid 6 and name ha ) (resid 9 and name hn ) 4.11 0.64 1.12 ! 81 3.32 7.40 84.9854 assign (resid 7 and name hb3 ) (resid 4 and name hn ) 4.65 0.79 0.70 ! 113 1.48 8.10 202.341 C3 assign (resid 7 and name hn ) (resid 6 and name hn ) 2.67 0.33 0.27 ! 116 8.20 8.58 752.114 assign (resid 7 and name ha ) (resid 7 and name hn ) 2.87 0.39 0.31 ! 109 4.07 8.19 569.85 assign (resid 7 and name hb# ) (resid 7 and name hn ) 2.75 0.29 0.27 ! 114 1.48 8.19 1173.05 C3 !assign (resid 7 and name ha ) (resid 8 and name hb1 ) 4.61 0.94 1.12 ! 110 4.06 3.10 435.37 assign (resid 7 and name hb# ) (resid 8 and name hn ) 3.79 0.58 0.46 ! 115 1.48 7.79 386.676 C3 assign (resid 7 and name ha ) (resid 8 and name hn ) 3.74 0.64 0.69 ! 111 4.07 7.79 132.102 assign (resid 7 and name ha ) (resid 9 and name hn ) 3.91 0.78 0.77 ! 112 4.07 7.41 101.057 assign (resid 8 and name hn ) (resid 7 and name hn ) 3.06 0.45 0.36 ! 123 7.80 8.19 439.43 assign (resid 8 and name hb2 ) (resid 8 and name hn ) 2.86 0.39 0.31 ! 122 2.99 7.79 574.347 assign (resid 8 and name ha ) (resid 8 and name hb2 ) 2.73 0.44 0.35 ! 118 4.63 2.99 456.777 assign (resid 8 and name ha ) (resid 8 and name hn ) 3.11 0.47 0.37 ! 119 4.63 7.79 408.378 assign (resid 8 and name ha ) (resid 8 and name hb1 ) 2.85 0.48 0.38 ! 117 4.63 3.11 390.415 assign (resid 8 and name hb1 ) (resid 8 and name hn ) 3.31 0.22 0.46 ! 121 3.08 7.79 288.014 assign (resid 8 and name ha ) (resid 9 and name hn ) 4.01 0.88 0.97 ! 120 4.63 7.41 101.388 assign (resid 9 and name hn ) (resid 10 and name hn ) 2.43 0.25 0.23 ! 131 7.42 8.31 1105.64 assign (resid 9 and name ha ) (resid 10 and name hn ) 3.81 0.69 0.63 ! 126 4.38 8.31 181.729 assign (resid 9 and name hb# ) (resid 10 and name hn ) 4.69 0.86 0.80 ! 129 1.27 8.31 165.102 C3 assign (resid 9 and name ha ) (resid 12 and name hb# ) 3.93 0.63 0.51 ! 127 4.38 1.42 332.304 C3 assign (resid 9 and name hn ) (resid 8 and name hn ) 2.83 0.38 0.30 ! 130 7.42 7.79 599.133 assign (resid 9 and name ha ) (resid 9 and name hb# ) 2.75 0.31 0.38 ! 124 4.38 1.26 1050.46 C3 assign (resid 9 and name hb# ) (resid 9 and name hn ) 3.12 0.49 0.39 ! 128 1.27 7.41 527.899 C3 assign (resid 9 and name ha ) (resid 9 and name hn ) 3.23 0.67 0.59 ! 125 4.37 7.41 197.498 assign (resid 9 and name ha ) (resid 13 and name hb1 ) 3.10 0.40 0.90 ! ! assign (resid 10 and name ha1 ) (resid 10 and name ha2 ) 2.25 0.20 0.20 ! 132 3.07 0.75 1500.36 G ! assign (resid 11 and name hb1 ) (resid 11 and name hb2 ) 2.44 0.26 0.23 ! 145 2.54 2.05 1080.07 G ! assign (resid 11 and name hd2 ) (resid 11 and name hd1 ) 2.03 0.13 0.17 ! 155 3.75 3.44 2243.3 G ! assign (resid 13 and name hb2 ) (resid 13 and name hb1 ) 1.94 0.10 0.16 ! 175 3.91 3.55 2719.88 G ! assign (resid 16 and name hd1 ) (resid 16 and name hd2 ) 1.80 0.00 0.14 ! 205 3.85 3.69 4361.51 G ! assign (resid 17 and name hb2 ) (resid 17 and name hb1 ) 2.34 0.23 0.21 ! 220 1.32 0.44 1270.68 G ! assign (resid 18 and name hd1 ) (resid 18 and name hd2 ) 2.14 0.16 0.18 ! 235 3.18 2.90 1814.82 G ! assign (resid 4 and name he* ) (resid 4 and name he* ) 1.88 0.08 0.15 ! 44 7.11 7.46 3092.07 G ! assign (resid 5 and name hb1 ) (resid 5 and name hb2 ) 2.00 0.12 0.17 ! 58 3.54 3.15 2410.6 G ! Added from 750 Data assign (resid 1 and name ha ) (resid 4 and name hn ) 3.55 0.49 0.53 assign (resid 2 and name ha ) (resid 5 and name hb2 ) 2.92 0.41 0.32 !assign (resid 2 and name hb# ) (resid 5 and name he3 ) 4.00 0.60 0.60 assign (resid 3 and name ha ) (resid 2 and name hd2 ) 3.17 0.49 0.59 assign (resid 3 and name hb# ) (resid 2 and name hd2 ) 4.30 0.40 0.60 assign (resid 4 and name hb# ) (resid 4 and name he# ) 3.93 0.73 0.68 !assign (resid 4 and name he* ) (resid 2 and name hn ) 3.20 0.39 0.32 !assign (resid 4 and name he* ) (resid 3 and name hn ) 4.11 0.79 0.98 !assign (resid 4 and name hg# ) (resid 4 and name he* ) 2.56 0.23 0.22 assign (resid 4 and name hb1 ) (resid 5 and name hn ) 2.80 0.43 0.42 assign (resid 5 and name hb1 ) (resid 2 and name hd1 ) 3.96 0.72 1.06 assign (resid 6 and name ha ) (resid 9 and name hn ) 3.85 0.70 0.64 !assign (resid 6 and name hb2 ) (resid 2 and name hn ) 4.30 0.83 1.07 assign (resid 6 and name hd1# ) (resid 2 and name hd2 ) 3.80 0.50 0.60 assign (resid 6 and name hd2# ) (resid 2 and name he2 ) 3.88 0.58 1.17 !assign (resid 6 and name hd2# ) (resid 5 and name hz3 ) 2.62 0.31 0.26 assign (resid 6 and name hd2# ) (resid 5 and name he3 ) 3.54 0.60 0.71 assign (resid 6 and name hd2# ) (resid 5 and name hh2 ) 4.69 0.97 1.19 assign (resid 6 and name hd2# ) (resid 6 and name hn ) 3.97 0.74 0.70 assign (resid 6 and name hg ) (resid 2 and name hd2 ) 4.34 0.86 1.12 assign (resid 6 and name hg ) (resid 2 and name he2 ) 3.67 0.62 0.94 assign (resid 6 and name hg ) (resid 5 and name hz3 ) 4.34 0.86 1.12 !assign (resid 7 and name hb# ) (resid 5 and name hd1 ) 4.25 0.83 0.86 assign (resid 8 and name hb1 ) (resid 9 and name hn ) 4.60 0.92 1.17 assign (resid 8 and name hb2 ) (resid 9 and name hn ) 4.29 0.97 1.19 assign (resid 8 and name hb2 ) (resid 10 and name hn ) 3.76 0.65 0.61 assign (resid 9 and name ha ) (resid 13 and name hn ) 3.82 0.69 0.63 !3.43 0.57 0.47 From 16b assign (resid 9 and name ha ) (resid 12 and name hn ) 3.92 0.72 0.67 !3.83 0.70 0.63 From 16b assign (resid 10 and name ha1 ) (resid 5 and name hh2 ) 4.34 0.86 1.12 assign (resid 10 and name ha1 ) (resid 5 and name hz2 ) 3.87 0.65 0.76 assign (resid 10 and name ha1 ) (resid 12 and name hn ) 4.30 0.83 1.07 assign (resid 10 and name ha2 ) (resid 5 and name hz3 ) 4.03 0.76 0.93 assign (resid 10 and name ha2 ) (resid 5 and name he1 ) 3.86 0.71 0.65 assign (resid 10 and name ha2 ) (resid 5 and name he3 ) 3.82 0.59 0.63 assign (resid 10 and name ha2 ) (resid 5 and name hh2 ) 4.69 0.97 1.19 !4.35 0.86 1.13 From 16b assign (resid 11 and name ha ) (resid 5 and name hh2 ) 3.95 0.73 0.89 assign (resid 11 and name hb1 ) (resid 5 and name hh2 ) 4.60 0.92 1.17 assign (resid 11 and name hb1 ) (resid 12 and name hn ) 4.34 0.86 1.12 assign (resid 11 and name hd1 ) (resid 5 and name hz3 ) 4.79 0.90 0.85 assign (resid 11 and name hd1 ) (resid 5 and name he1 ) 4.60 0.92 1.17 assign (resid 11 and name hd1 ) (resid 5 and name he3 ) 5.25 1.00 1.00 assign (resid 11 and name hd1 ) (resid 10 and name hn ) 4.69 0.97 1.19 assign (resid 11 and name hd1 ) (resid 12 and name hn ) 4.08 0.77 0.76 !4.00 0.75 0.72 From 16b assign (resid 11 and name hd2 ) (resid 5 and name hz3 ) 5.25 1.00 1.00 assign (resid 11 and name hd2 ) (resid 10 and name ha2 ) 4.25 0.83 0.86 assign (resid 11 and name hd2 ) (resid 10 and name hn ) 5.25 1.00 1.00 assign (resid 11 and name hd2 ) (resid 11 and name hb2 ) 3.60 0.63 0.74 assign (resid 13 and name hb1 ) (resid 10 and name hn ) 4.25 0.83 0.86 !assign (resid 13 and name hb1 ) (resid 14 and name hn ) 4.75 1.00 1.15 assign (resid 13 and name hb2 ) (resid 14 and name hn ) 4.69 0.97 1.19 assign (resid 14 and name ha ) (resid 15 and name hn ) 3.65 0.64 0.55 assign (resid 17 and name hg* ) (resid 2 and name hd1 ) 4.60 0.92 1.17 assign (resid 15 and name hb* ) (resid 5 and name he1 ) 4.25 0.83 0.86 !assign (resid 16 and name hd* ) (resid 2 and name he# ) 3.92 0.72 0.67 assign (resid 16 and name hd1 ) (resid 15 and name hb* ) 4.32 0.86 1.12 assign (resid 16 and name hd1 ) (resid 15 and name hb* ) 4.11 0.78 0.77 assign (resid 17 and name hb1 ) (resid 2 and name hd1 ) 4.69 0.97 1.19 assign (resid 17 and name hb1 ) (resid 5 and name hh2 ) 4.32 0.86 1.12 assign (resid 17 and name hb2 ) (resid 2 and name hd1 ) 3.92 0.72 0.67 assign (resid 17 and name hd1 ) (resid 5 and name hh2 ) 4.09 0.78 0.97 assign (resid 18 and name ha ) (resid 18 and name hb2 ) 3.11 0.47 0.37 assign (resid 18 and name hb2 ) (resid 19 and name hn ) 3.61 0.63 0.74 assign (resid 18 and name hd1 ) (resid 5 and name he1 ) 5.25 1.00 1.00 assign (resid 18 and name hd2 ) (resid 5 and name he3 ) 3.91 0.62 0.64 assign (resid 18 and name hd2 ) (resid 5 and name hn ) 5.50 1.00 1.00 assign (resid 18 and name hd2 ) (resid 17 and name hb1 ) 4.05 0.71 0.94 assign (resid 18 and name hd2 ) (resid 17 and name hb2 ) 3.80 0.69 0.62 assign (resid 12 and name ha ) (resid 14 and name hn ) 3.80 0.50 0.70 assign (resid 5 and name he3 ) (resid 17 and name hb1 ) 3.80 0.50 0.60 assign (resid 5 and name hh2 ) (resid 17 and name hb1 ) 3.80 0.50 0.60 assign (resid 10 and name ha2 ) (resid 5 and name he3 ) 3.80 0.40 0.50 assign (resid 5 and name he3 ) (resid 18 and name hd2 ) 4.00 0.60 0.70 assign (resid 5 and name hz2 ) (resid 10 and name ha1 ) 4.00 0.60 0.60 assign (resid 5 and name he3 ) (resid 17 and name hb1 ) 3.80 0.50 0.60 assign (resid 2 and name he2 ) (resid 5 and name hz3 ) 3.10 0.40 0.40 assign (resid 17 and name hg1 ) (resid 5 and name hh2 ) 3.80 0.65 0.94 assign (resid 13 and name og ) (resid 15 and name hn ) 3.10 0.25 0.25 !Artifical H-bond assign (resid 13 and name og ) (resid 10 and name o ) 2.85 0.20 0.20 !Artifical H-bond assign (resid 13 and name hb2 ) (resid 8 and name hb2 ) 4.00 0.60 0.60 assign (resid 13 and name hb2 ) (resid 8 and name hb1 ) 4.40 0.60 0.60 assign (resid 13 and name hb2 ) (resid 15 and name hn ) 3.80 0.50 0.60 !Termini assign (resid 19 and name ha ) (resid 19 and name h1 ) 3.81 0.69 0.62
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