============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. HIS 1 0.900 192.675 65.797 65.585 -99.200 -91.000 PHE 5 1.000 184.664 61.362 55.797 -99.200 -91.000 PHE 8 1.000 185.807 61.881 45.853 -99.200 -91.000 TRP 10 1.040 184.277 54.713 39.676 -99.200 -91.000 TRP6 10 1.020 185.746 56.446 38.997 -99.200 -91.000 TRP 13 1.040 178.451 58.751 38.711 -99.200 -91.000 TRP6 13 1.020 176.635 58.539 37.210 -99.200 -91.000 TRP 19 1.040 178.911 63.035 47.400 -99.200 -91.000 TRP6 19 1.020 178.423 60.908 48.319 -99.200 -91.000 TYR 20 0.840 179.046 68.929 45.250 -99.200 -91.000 HIS 37 0.900 192.773 69.854 56.804 -99.200 -91.000 TRP 39 1.040 189.867 64.053 47.682 -99.200 -91.000 TRP6 39 1.020 190.914 61.930 47.676 -99.200 -91.000 HIS 45 0.900 181.887 69.691 30.591 -99.200 -91.000 TYR 52 0.840 188.671 61.682 39.445 -99.200 -91.000 TYR 58 0.840 187.103 79.976 35.298 -99.200 -91.000 TYR 65 0.840 180.963 64.016 41.949 -99.200 -91.000 HIS 79 0.900 185.271 77.051 54.576 -99.200 -91.000 HIS 93 0.900 193.545 63.607 32.496 -99.200 -91.000 TYR 98 0.840 182.995 74.391 21.195 -99.200 -91.000 TYR 105 0.840 184.918 66.150 19.574 -99.200 -91.000 PHE 108 1.000 191.524 71.830 25.236 -99.200 -91.000 TRP 119 1.040 194.024 77.062 27.616 -99.200 -91.000 TRP6 119 1.020 194.432 75.328 29.178 -99.200 -91.000 HIS 122 0.900 201.105 77.018 21.008 -99.200 -91.000 TYR 131 0.840 192.894 63.613 22.012 -99.200 -91.000 PHE 144 1.000 193.087 59.925 31.435 -99.200 -91.000 HIS 152 0.900 199.960 71.287 33.315 -99.200 -91.000 TRP 164 1.040 189.281 76.463 37.419 -99.200 -91.000 TRP6 164 1.020 190.246 74.367 37.936 -99.200 -91.000 TRP 167 1.040 185.942 81.749 40.070 -99.200 -91.000 TRP6 167 1.020 184.857 79.702 39.603 -99.200 -91.000 PHE 174 1.000 186.606 73.025 46.494 -99.200 -91.000 TRP 177 1.040 195.218 73.766 45.313 -99.200 -91.000 TRP6 177 1.020 193.067 74.704 45.035 -99.200 -91.000 PHE 181 1.000 198.581 60.299 35.179 -99.200 -91.000 TYR 185 0.840 200.757 67.819 37.163 -99.200 -91.000 TYR 193 0.840 199.830 74.628 37.421 -99.200 -91.000 TRP 207 1.040 199.309 53.705 42.703 -99.200 -91.000 TRP6 207 1.020 196.998 53.256 42.476 -99.200 -91.000 TYR 220 0.840 211.535 43.752 55.587 -99.200 -91.000 HIS 225 0.900 205.902 52.682 46.109 -99.200 -91.000 TRP 232 1.040 205.883 64.787 43.061 -99.200 -91.000 TRP6 232 1.020 204.567 66.185 44.452 -99.200 -91.000 PHE 246 1.000 196.113 61.095 48.741 -99.200 -91.000 PHE 248 1.000 198.741 55.783 45.941 -99.200 -91.000 TRP 263 1.040 206.577 38.567 58.411 -99.200 -91.000 TRP6 263 1.020 207.532 39.230 56.347 -99.200 -91.000 TRP 278 1.040 212.973 56.386 55.173 -99.200 -91.000 TRP6 278 1.020 213.588 55.914 52.941 -99.200 -91.000 TRP 279 1.040 209.491 64.967 55.072 -99.200 -91.000 TRP6 279 1.020 210.492 65.799 53.098 -99.200 -91.000 PHE 286 1.000 195.844 55.340 50.259 -99.200 -91.000 HIS 290 0.900 189.229 58.240 43.725 -99.200 -91.000 TRP 299 1.040 197.429 47.204 45.681 -99.200 -91.000 TRP6 299 1.020 199.068 48.852 46.122 -99.200 -91.000 PHE 301 1.000 193.712 47.052 54.956 -99.200 -91.000 TYR 310 0.840 189.781 53.297 58.293 -99.200 -91.000 TYR 312 0.840 200.312 50.824 60.418 -99.200 -91.000 HIS 316 0.900 201.073 53.047 63.971 -99.200 -91.000 PHE 323 1.000 186.334 55.104 50.143 -99.200 -91.000 TYR 324 0.840 180.142 58.861 52.519 -99.200 -91.000 HIS 326 0.900 187.092 51.583 54.276 -99.200 -91.000 PHE 327 1.000 182.671 58.514 60.415 -99.200 -91.000 PHE 328 1.000 179.032 59.333 57.398 -99.200 -91.000 TRP 330 1.040 182.604 49.260 54.162 -99.200 -91.000 TRP6 330 1.020 184.072 47.431 53.842 -99.200 -91.000 PHE 332 1.000 183.938 47.865 60.294 -99.200 -91.000 HIS 359 0.900 209.582 43.384 64.986 -99.200 -91.000 TYR 364 0.840 202.821 47.436 64.104 -99.200 -91.000 TYR 380 0.840 192.149 37.755 73.479 -99.200 -91.000 PHE 390 1.000 200.731 52.779 77.820 -99.200 -91.000 HIS 395 0.900 187.331 45.573 73.356 -99.200 -91.000 TYR 399 0.840 189.921 47.697 66.561 -99.200 -91.000 TRP 402 1.040 196.232 47.909 76.198 -99.200 -91.000 TRP6 402 1.020 196.497 46.747 74.154 -99.200 -91.000