============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. TRP 10 1.040 -9.412 -1.467 69.672 -99.200 -91.000 TRP6 10 1.020 -9.772 -0.109 71.576 -99.200 -91.000 PHE 14 1.000 -15.300 6.147 60.678 -99.200 -91.000 HIS 19 0.900 -9.236 10.956 65.959 -99.200 -91.000 HIS 20 0.900 -7.486 15.094 59.482 -99.200 -91.000 PHE 24 1.000 1.975 9.272 62.248 -99.200 -91.000 PHE 37 1.000 -11.352 7.144 70.705 -99.200 -91.000 PHE 55 1.000 -15.991 2.751 77.528 -99.200 -91.000 TYR 62 0.840 4.932 6.409 89.615 -99.200 -91.000 PHE 73 1.000 -13.908 7.797 79.486 -99.200 -91.000 TRP 83 1.040 -9.865 11.454 78.890 -99.200 -91.000 TRP6 83 1.020 -9.146 10.178 77.036 -99.200 -91.000 TYR 110 0.840 -3.753 8.740 77.139 -99.200 -91.000 PHE 117 1.000 -19.881 -0.100 88.850 -99.200 -91.000 PHE 130 1.000 -6.217 5.593 73.803 -99.200 -91.000 PHE 134 1.000 1.171 18.125 71.822 -99.200 -91.000 TRP 137 1.040 -6.318 18.469 60.544 -99.200 -91.000 TRP6 137 1.020 -4.280 17.338 60.936 -99.200 -91.000 PHE 144 1.000 -7.399 25.991 64.576 -99.200 -91.000 HIS 148 0.900 -5.920 21.459 53.243 -99.200 -91.000 TYR 154 0.840 4.560 25.563 57.924 -99.200 -91.000 PHE 163 1.000 15.992 27.381 51.349 -99.200 -91.000 TRP 175 1.040 16.541 15.956 57.309 -99.200 -91.000 TRP6 175 1.020 18.871 15.720 57.633 -99.200 -91.000 PHE 177 1.000 11.593 17.631 57.410 -99.200 -91.000 PHE 180 1.000 3.452 11.087 57.652 -99.200 -91.000 PHE 198 1.000 9.341 8.548 82.217 -99.200 -91.000 TYR 214 0.840 7.505 18.847 80.275 -99.200 -91.000 TRP 236 1.040 29.421 22.331 64.568 -99.200 -91.000 TRP6 236 1.020 28.230 21.428 66.403 -99.200 -91.000 TYR 240 0.840 33.233 15.829 60.798 -99.200 -91.000 TRP 249 1.040 24.092 11.962 59.599 -99.200 -91.000 TRP6 249 1.020 23.724 9.685 60.131 -99.200 -91.000 TRP 259 1.040 19.094 7.614 70.733 -99.200 -91.000 TRP6 259 1.020 16.898 7.843 71.576 -99.200 -91.000 TYR 269 0.840 31.366 12.136 65.570 -99.200 -91.000 TRP 273 1.040 22.830 19.693 57.887 -99.200 -91.000 TRP6 273 1.020 25.048 20.488 58.117 -99.200 -91.000 PHE 275 1.000 22.891 18.299 66.996 -99.200 -91.000 PHE 296 1.000 22.183 31.510 54.734 -99.200 -91.000 HIS 300 0.900 27.720 30.166 71.282 -99.200 -91.000 TYR 311 0.840 39.302 39.161 69.832 -99.200 -91.000 TYR 312 0.840 39.779 39.292 60.912 -99.200 -91.000 TRP 327 1.040 28.264 28.979 64.763 -99.200 -91.000 TRP6 327 1.020 27.198 26.894 65.115 -99.200 -91.000 PHE 329 1.000 24.871 26.608 57.183 -99.200 -91.000 HIS 330 0.900 22.353 27.205 64.935 -99.200 -91.000 TRP 332 1.040 16.093 28.986 64.738 -99.200 -91.000 TRP6 332 1.020 17.811 30.594 64.477 -99.200 -91.000 TRP 336 1.040 0.579 27.743 64.740 -99.200 -91.000 TRP6 336 1.020 0.986 29.901 63.855 -99.200 -91.000 PHE 337 1.000 4.711 25.647 71.017 -99.200 -91.000 TYR 346 0.840 4.741 38.598 73.856 -99.200 -91.000 TRP 349 1.040 5.499 30.332 62.365 -99.200 -91.000 TRP6 349 1.020 5.398 27.987 62.016 -99.200 -91.000 PHE 364 1.000 25.451 22.278 76.135 -99.200 -91.000 PHE 383 1.000 10.737 28.317 79.100 -99.200 -91.000 PHE 387 1.000 22.102 30.944 71.775 -99.200 -91.000 PHE 389 1.000 17.282 41.340 70.070 -99.200 -91.000 TRP 399 1.040 37.401 43.439 69.652 -99.200 -91.000 TRP6 399 1.020 37.839 45.177 71.198 -99.200 -91.000 TYR 401 0.840 46.045 39.489 71.167 -99.200 -91.000 TRP 409 1.040 44.675 48.055 67.044 -99.200 -91.000 TRP6 409 1.020 46.543 46.625 67.316 -99.200 -91.000 HIS 416 0.900 22.917 48.332 60.287 -99.200 -91.000 TYR 421 0.840 20.391 37.634 51.921 -99.200 -91.000 TYR 439 0.840 13.424 34.330 63.656 -99.200 -91.000 TYR 441 0.840 10.402 46.656 64.645 -99.200 -91.000 PHE 452 1.000 22.016 45.896 69.791 -99.200 -91.000 TRP 508 1.040 44.216 31.136 58.288 -99.200 -91.000 TRP6 508 1.020 44.865 29.663 60.024 -99.200 -91.000 TYR 512 0.840 28.059 24.658 60.067 -99.200 -91.000 HIS 518 0.900 47.423 24.188 57.504 -99.200 -91.000 TRP 521 1.040 47.502 32.904 48.389 -99.200 -91.000 TRP6 521 1.020 46.671 35.029 49.015 -99.200 -91.000 HIS 537 0.900 48.138 41.420 45.567 -99.200 -91.000 TYR 543 0.840 42.214 19.734 43.869 -99.200 -91.000 TYR 546 0.840 41.124 24.567 46.515 -99.200 -91.000 TYR 549 0.840 46.607 21.447 55.339 -99.200 -91.000 PHE 603 1.000 31.452 12.709 40.976 -99.200 -91.000 PHE 645 1.000 19.222 4.158 42.639 -99.200 -91.000 PHE 661 1.000 30.224 9.254 44.248 -99.200 -91.000 PHE 666 1.000 35.538 15.913 44.068 -99.200 -91.000