============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TRP 13 1.040 54.036 -7.843 3.072 -99.200 -91.000 TRP6 13 1.020 56.272 -8.461 3.537 -99.200 -91.000 TRP 16 1.040 57.279 -9.228 14.341 -99.200 -91.000 TRP6 16 1.020 59.326 -10.358 14.682 -99.200 -91.000 PHE 19 1.000 56.350 -14.275 5.164 -99.200 -91.000 PHE 38 1.000 62.196 -8.194 3.424 -99.200 -91.000 TRP 50 1.040 48.883 -6.656 -3.352 -99.200 -91.000 TRP6 50 1.020 47.110 -6.827 -1.802 -99.200 -91.000 TYR 55 0.840 47.245 -1.914 0.822 -99.200 -91.000 TYR 57 0.840 56.004 4.096 3.014 -99.200 -91.000 TRP 64 1.040 67.518 -5.055 9.208 -99.200 -91.000 TRP6 64 1.020 69.506 -3.963 8.532 -99.200 -91.000 PHE 81 1.000 68.114 -9.240 4.074 -99.200 -91.000 HIS 83 0.900 72.591 -9.737 -5.564 -99.200 -91.000 PHE 87 1.000 69.553 -6.776 -5.827 -99.200 -91.000 TYR 91 0.840 63.368 -6.148 -7.866 -99.200 -91.000 HIS 93 0.900 63.871 3.621 -3.812 -99.200 -91.000 TYR 102 0.840 63.339 -3.859 14.205 -99.200 -91.000 PHE 108 1.000 72.676 -6.947 22.658 -99.200 -91.000 TYR 113 0.840 69.199 -10.976 14.286 -99.200 -91.000 PHE 128 1.000 69.067 2.443 9.069 -99.200 -91.000 TRP 131 1.040 72.771 1.046 3.108 -99.200 -91.000 TRP6 131 1.020 72.297 -0.355 4.953 -99.200 -91.000 PHE 142 1.000 67.379 -6.928 24.719 -99.200 -91.000 TYR 152 0.840 62.209 5.892 20.073 -99.200 -91.000 PHE 168 1.000 61.982 8.237 14.045 -99.200 -91.000 TRP 172 1.040 59.954 7.143 24.046 -99.200 -91.000 TRP6 172 1.020 60.241 9.456 23.667 -99.200 -91.000 TYR 175 0.840 59.651 -1.315 23.666 -99.200 -91.000 TYR 185 0.840 50.222 9.451 23.025 -99.200 -91.000 TRP 195 1.040 51.963 7.650 18.387 -99.200 -91.000 TRP6 195 1.020 51.975 9.738 17.281 -99.200 -91.000 TYR 198 0.840 47.696 -2.434 24.529 -99.200 -91.000 TRP 205 1.040 37.484 -11.534 17.406 -99.200 -91.000 TRP6 205 1.020 37.611 -9.622 16.017 -99.200 -91.000 TRP 206 1.040 42.347 -12.402 24.421 -99.200 -91.000 TRP6 206 1.020 44.464 -11.421 24.866 -99.200 -91.000 TRP 214 1.040 45.899 0.409 26.124 -99.200 -91.000 TRP6 214 1.020 47.007 2.069 24.847 -99.200 -91.000 PHE 215 1.000 45.328 2.142 19.657 -99.200 -91.000 HIS 218 0.900 43.707 3.587 27.916 -99.200 -91.000 HIS 230 0.900 50.118 14.877 13.861 -99.200 -91.000 TRP 231 1.040 49.261 9.149 10.033 -99.200 -91.000 TRP6 231 1.020 47.198 10.256 9.723 -99.200 -91.000 PHE 242 1.000 48.777 -19.228 8.731 -99.200 -91.000 TRP 256 1.040 44.454 -1.774 12.317 -99.200 -91.000 TRP6 256 1.020 43.460 -2.788 14.214 -99.200 -91.000 HIS 301 0.900 24.735 5.007 21.256 -99.200 -91.000 TYR 310 0.840 34.629 1.430 17.288 -99.200 -91.000 PHE 323 1.000 25.876 1.148 11.667 -99.200 -91.000 PHE 324 1.000 33.733 -5.042 16.714 -99.200 -91.000 TYR 332 0.840 21.161 -7.258 18.120 -99.200 -91.000 TYR 334 0.840 22.635 -0.727 16.416 -99.200 -91.000 HIS 335 0.900 15.510 -3.327 14.657 -99.200 -91.000 PHE 343 1.000 25.869 11.088 11.643 -99.200 -91.000 TYR 349 0.840 23.247 13.173 7.278 -99.200 -91.000 TYR 355 0.840 34.006 -4.874 4.329 -99.200 -91.000 PHE 369 1.000 20.485 3.405 10.680 -99.200 -91.000 TRP 381 1.040 25.477 1.846 6.453 -99.200 -91.000 TRP6 381 1.020 23.492 2.865 7.232 -99.200 -91.000 TYR 382 0.840 31.889 8.132 1.597 -99.200 -91.000 TYR 384 0.840 27.127 9.859 -0.079 -99.200 -91.000