============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. HIS 3 0.900 211.602 58.052 65.038 -99.200 -91.000 TYR 6 0.840 209.657 58.054 59.130 -99.200 -91.000 TYR 8 0.840 203.028 65.227 64.021 -99.200 -91.000 PHE 34 1.000 184.753 60.760 63.716 -99.200 -91.000 PHE 39 1.000 199.357 59.407 65.251 -99.200 -91.000 PHE 41 1.000 203.676 58.275 69.480 -99.200 -91.000 PHE 57 1.000 208.111 76.661 75.884 -99.200 -91.000 TRP 67 1.040 197.866 75.658 85.019 -99.200 -91.000 TRP6 67 1.020 196.426 75.585 83.145 -99.200 -91.000 PHE 68 1.000 196.585 70.245 81.415 -99.200 -91.000 TRP 86 1.040 196.168 76.316 78.141 -99.200 -91.000 TRP6 86 1.020 194.111 75.857 77.067 -99.200 -91.000 PHE 94 1.000 188.238 82.302 73.146 -99.200 -91.000 HIS 102 0.900 181.432 85.520 84.734 -99.200 -91.000 TYR 112 0.840 192.221 70.310 78.997 -99.200 -91.000 PHE 114 1.000 186.718 72.761 89.477 -99.200 -91.000 TRP 116 1.040 192.565 65.833 84.211 -99.200 -91.000 TRP6 116 1.020 194.852 65.709 83.627 -99.200 -91.000 HIS 118 0.900 189.851 70.203 93.428 -99.200 -91.000 PHE 119 1.000 183.134 65.122 86.598 -99.200 -91.000 TYR 123 0.840 186.021 77.631 88.160 -99.200 -91.000 TYR 130 0.840 187.396 75.621 93.232 -99.200 -91.000 TRP 159 1.040 182.508 65.628 77.540 -99.200 -91.000 TRP6 159 1.020 183.220 67.246 75.967 -99.200 -91.000 HIS 173 0.900 194.201 67.119 77.346 -99.200 -91.000 PHE 175 1.000 188.324 58.387 77.513 -99.200 -91.000 PHE 178 1.000 196.658 56.682 83.321 -99.200 -91.000 PHE 179 1.000 195.681 46.110 80.596 -99.200 -91.000 TYR 196 0.840 188.018 59.912 71.225 -99.200 -91.000 PHE 208 1.000 203.214 72.286 73.631 -99.200 -91.000 TYR 213 0.840 196.726 62.857 78.287 -99.200 -91.000 HIS 218 0.900 208.113 57.902 80.842 -99.200 -91.000 HIS 229 0.900 204.439 47.596 77.236 -99.200 -91.000 PHE 231 1.000 199.855 58.737 74.639 -99.200 -91.000 HIS 239 0.900 191.348 70.010 63.833 -99.200 -91.000 TYR 241 0.840 193.169 75.038 63.168 -99.200 -91.000 HIS 244 0.900 198.728 75.370 62.103 -99.200 -91.000 PHE 259 1.000 209.936 59.535 69.380 -99.200 -91.000 TRP 264 1.040 211.398 60.047 87.183 -99.200 -91.000 TRP6 264 1.020 209.905 61.709 86.405 -99.200 -91.000 PHE 277 1.000 206.354 63.447 89.730 -99.200 -91.000 PHE 282 1.000 208.520 66.211 84.729 -99.200 -91.000 TYR 287 0.840 213.819 67.506 71.755 -99.200 -91.000 TRP 290 1.040 215.608 67.339 61.616 -99.200 -91.000 TRP6 290 1.020 217.320 67.646 60.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================