============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TYR 15 0.840 46.318 50.635 54.538 -99.200 -91.000 PHE 17 1.000 50.259 48.211 44.111 -99.200 -91.000 PHE 28 1.000 51.232 47.961 53.766 -99.200 -91.000 TYR 30 0.840 46.038 44.771 56.474 -99.200 -91.000 TRP 39 1.040 43.452 33.636 68.485 -99.200 -91.000 TRP6 39 1.020 42.986 35.950 68.512 -99.200 -91.000 HIS 46 0.900 49.663 40.175 62.315 -99.200 -91.000 TRP 48 1.040 50.200 45.441 64.332 -99.200 -91.000 TRP6 48 1.020 47.836 45.470 64.411 -99.200 -91.000 TRP 83 1.040 32.590 41.735 69.780 -99.200 -91.000 TRP6 83 1.020 32.756 41.072 67.520 -99.200 -91.000 PHE 100 1.000 27.929 27.663 59.630 -99.200 -91.000 PHE 104 1.000 34.644 37.402 63.075 -99.200 -91.000 PHE 109 1.000 38.393 53.481 69.386 -99.200 -91.000 HIS 112 0.900 36.553 58.163 64.791 -99.200 -91.000 PHE 118 1.000 35.314 64.773 56.899 -99.200 -91.000 TYR 119 0.840 29.634 57.694 50.938 -99.200 -91.000 TYR 123 0.840 28.480 55.453 41.252 -99.200 -91.000 TYR 130 0.840 28.114 59.805 37.669 -99.200 -91.000 PHE 133 1.000 33.520 65.317 51.291 -99.200 -91.000 HIS 134 0.900 26.667 64.092 53.476 -99.200 -91.000 HIS 135 0.900 28.218 67.950 55.003 -99.200 -91.000 HIS 167 0.900 29.902 69.798 42.156 -99.200 -91.000 HIS 171 0.900 27.369 71.428 50.944 -99.200 -91.000 PHE 183 1.000 42.071 59.091 50.966 -99.200 -91.000 PHE 188 1.000 39.201 59.157 38.770 -99.200 -91.000 PHE 190 1.000 43.990 51.735 45.069 -99.200 -91.000 TYR 191 0.840 37.290 53.885 40.204 -99.200 -91.000 TYR 195 0.840 42.203 48.702 33.767 -99.200 -91.000 PHE 196 1.000 40.262 49.092 43.362 -99.200 -91.000 TYR 198 0.840 30.816 50.375 45.338 -99.200 -91.000 TYR 212 0.840 43.942 57.675 61.745 -99.200 -91.000 TYR 226 0.840 44.525 42.237 29.213 -99.200 -91.000 TRP 232 1.040 44.350 43.707 40.288 -99.200 -91.000 TRP6 232 1.020 42.869 42.824 38.675 -99.200 -91.000 PHE 237 1.000 38.695 38.501 41.567 -99.200 -91.000 PHE 241 1.000 26.822 36.415 56.070 -99.200 -91.000 TYR 246 0.840 25.906 22.690 48.404 -99.200 -91.000 TYR 251 0.840 35.772 18.793 38.865 -99.200 -91.000 TRP 275 1.040 19.403 17.333 39.449 -99.200 -91.000 TRP6 275 1.020 21.341 18.244 40.450 -99.200 -91.000 TYR 287 0.840 16.222 24.773 27.640 -99.200 -91.000 TYR 303 0.840 21.905 29.851 39.099 -99.200 -91.000 TYR 306 0.840 27.021 21.924 27.703 -99.200 -91.000 TYR 316 0.840 33.949 11.778 31.336 -99.200 -91.000 TYR 318 0.840 28.709 21.796 33.453 -99.200 -91.000 HIS 331 0.900 11.356 13.489 43.928 -99.200 -91.000 PHE 346 1.000 31.598 30.032 18.740 -99.200 -91.000 PHE 353 1.000 24.351 17.008 22.565 -99.200 -91.000 TYR 363 0.840 29.059 9.233 37.043 -99.200 -91.000 HIS 370 0.900 19.826 7.537 42.435 -99.200 -91.000 PHE 375 1.000 11.775 14.659 28.646 -99.200 -91.000 TYR 383 0.840 21.004 19.833 14.185 -99.200 -91.000 HIS 402 0.900 11.616 10.451 26.141 -99.200 -91.000 PHE 404 1.000 11.769 15.752 21.650 -99.200 -91.000 HIS 409 0.900 9.770 27.921 21.059 -99.200 -91.000 HIS 420 0.900 3.099 21.083 33.485 -99.200 -91.000