============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TRP 7 1.040 74.316 -23.514 28.126 -99.200 -91.000 TRP6 7 1.020 75.171 -21.312 28.379 -99.200 -91.000 HIS 17 0.900 60.128 -19.804 12.980 -99.200 -91.000 TYR 19 0.840 59.764 -17.614 22.406 -99.200 -91.000 PHE 25 1.000 74.672 -21.729 23.532 -99.200 -91.000 TYR 31 0.840 67.754 -21.863 13.127 -99.200 -91.000 TYR 37 0.840 71.293 -3.576 19.278 -99.200 -91.000 TRP 46 1.040 73.535 -11.027 9.014 -99.200 -91.000 TRP6 46 1.020 75.749 -10.244 9.389 -99.200 -91.000 TRP 51 1.040 66.108 -0.746 5.598 -99.200 -91.000 TRP6 51 1.020 68.033 -1.945 6.257 -99.200 -91.000 HIS 53 0.900 60.634 5.110 5.791 -99.200 -91.000 TRP 60 1.040 58.804 -0.256 7.470 -99.200 -91.000 TRP6 60 1.020 60.741 0.911 8.151 -99.200 -91.000 PHE 62 1.000 62.844 -5.248 5.748 -99.200 -91.000 PHE 70 1.000 67.514 -21.658 4.523 -99.200 -91.000 PHE 76 1.000 67.106 -16.178 3.385 -99.200 -91.000 PHE 85 1.000 59.208 -12.087 8.606 -99.200 -91.000 HIS 95 0.900 56.207 -16.327 18.324 -99.200 -91.000 TRP 97 1.040 57.846 -12.726 23.755 -99.200 -91.000 TRP6 97 1.020 59.765 -11.449 23.153 -99.200 -91.000 TYR 123 0.840 56.897 -1.822 17.264 -99.200 -91.000 TYR 124 0.840 59.804 3.511 19.651 -99.200 -91.000 PHE 126 1.000 59.952 -3.537 10.652 -99.200 -91.000 PHE 136 1.000 59.130 -11.546 14.125 -99.200 -91.000 PHE 138 1.000 64.435 -14.996 8.035 -99.200 -91.000 PHE 144 1.000 58.430 -23.868 7.564 -99.200 -91.000 HIS 147 0.900 52.543 -27.591 3.581 -99.200 -91.000 TRP 162 1.040 79.424 -20.694 14.701 -99.200 -91.000 TRP6 162 1.020 81.719 -21.339 14.632 -99.200 -91.000 TYR 172 0.840 78.723 -36.042 22.588 -99.200 -91.000 PHE 175 1.000 75.990 -25.613 17.571 -99.200 -91.000 TYR 181 0.840 78.179 -17.040 7.445 -99.200 -91.000 TRP 182 1.040 75.341 -14.987 4.719 -99.200 -91.000 TRP6 182 1.020 75.981 -12.721 4.992 -99.200 -91.000 PHE 193 1.000 78.554 -24.777 22.845 -99.200 -91.000 PHE 206 1.000 89.426 -22.459 32.072 -99.200 -91.000 TYR 215 0.840 81.171 -14.735 25.629 -99.200 -91.000 PHE 226 1.000 85.536 -14.189 36.565 -99.200 -91.000 PHE 229 1.000 89.379 -20.901 37.349 -99.200 -91.000 TYR 235 0.840 93.417 -21.278 34.894 -99.200 -91.000 HIS 236 0.900 92.161 -12.828 28.633 -99.200 -91.000 TYR 268 0.840 63.504 -0.116 54.206 -99.200 -91.000 TYR 281 0.840 84.707 -13.985 46.022 -99.200 -91.000 PHE 291 1.000 64.378 -1.594 32.858 -99.200 -91.000 TYR 297 0.840 63.655 6.830 26.478 -99.200 -91.000 TYR 307 0.840 71.755 -4.654 56.376 -99.200 -91.000 TRP 321 1.040 53.165 -10.572 58.517 -99.200 -91.000 TRP6 321 1.020 52.694 -12.847 58.033 -99.200 -91.000 PHE 343 1.000 67.659 -21.736 44.260 -99.200 -91.000 TYR 379 0.840 63.071 -19.444 31.645 -99.200 -91.000 PHE 387 1.000 56.329 -15.897 40.689 -99.200 -91.000 PHE 391 1.000 67.883 -15.319 42.767 -99.200 -91.000 HIS 392 0.900 62.253 -11.710 35.485 -99.200 -91.000 TRP 395 1.040 64.672 -10.547 29.277 -99.200 -91.000 TRP6 395 1.020 62.552 -10.293 28.252 -99.200 -91.000 TYR 399 0.840 65.900 -8.990 23.919 -99.200 -91.000 HIS 402 0.900 61.956 -1.986 22.620 -99.200 -91.000 PHE 404 1.000 62.189 -6.926 32.110 -99.200 -91.000 HIS 413 0.900 61.310 -14.465 30.753 -99.200 -91.000 PHE 416 1.000 49.192 -10.915 32.918 -99.200 -91.000 HIS 439 0.900 55.844 7.441 16.167 -99.200 -91.000 TYR 448 0.840 60.320 3.840 28.208 -99.200 -91.000 HIS 456 0.900 62.241 2.211 43.544 -99.200 -91.000 TYR 461 0.840 60.118 -6.091 39.086 -99.200 -91.000 TYR 466 0.840 71.945 -1.983 38.412 -99.200 -91.000 TYR 482 0.840 83.121 -8.329 26.854 -99.200 -91.000 PHE 491 1.000 80.962 -20.193 20.643 -99.200 -91.000