============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. HIS 1 0.900 27.686 -3.237 23.355 -99.200 -91.000 PHE 4 1.000 16.342 -2.732 22.092 -99.200 -91.000 PHE 5 1.000 18.614 -7.924 17.476 -99.200 -91.000 TYR 15 0.840 4.708 -8.764 19.924 -99.200 -91.000 TYR 20 0.840 -2.092 -13.704 33.477 -99.200 -91.000 PHE 25 1.000 -7.730 -5.109 33.745 -99.200 -91.000 PHE 28 1.000 -7.223 -4.375 41.559 -99.200 -91.000 TRP 29 1.040 -7.935 -1.895 37.244 -99.200 -91.000 TRP6 29 1.020 -6.619 -0.325 38.431 -99.200 -91.000 PHE 39 1.000 -11.786 8.068 51.507 -99.200 -91.000 PHE 45 1.000 -7.987 23.617 40.574 -99.200 -91.000 HIS 51 0.900 10.110 36.275 39.947 -99.200 -91.000 TYR 58 0.840 -5.129 29.403 39.306 -99.200 -91.000 PHE 62 1.000 -5.502 15.115 42.289 -99.200 -91.000 TYR 65 0.840 -5.580 3.502 47.027 -99.200 -91.000 TRP 73 1.040 3.644 22.873 39.782 -99.200 -91.000 TRP6 73 1.020 3.557 24.263 41.694 -99.200 -91.000 TYR 90 0.840 -2.066 11.523 34.047 -99.200 -91.000 TYR 93 0.840 10.744 4.443 38.017 -99.200 -91.000 PHE 99 1.000 11.589 24.865 41.031 -99.200 -91.000 HIS 101 0.900 10.890 27.396 36.316 -99.200 -91.000 TRP 103 1.040 5.614 20.772 34.723 -99.200 -91.000 TRP6 103 1.020 5.997 18.618 33.819 -99.200 -91.000 PHE 105 1.000 4.489 21.861 23.368 -99.200 -91.000 TRP 106 1.040 0.846 20.004 26.218 -99.200 -91.000 TRP6 106 1.020 0.002 19.764 24.006 -99.200 -91.000 TYR 111 0.840 -4.364 22.367 23.679 -99.200 -91.000 PHE 114 1.000 -4.673 18.543 37.718 -99.200 -91.000 TRP 125 1.040 13.083 12.808 35.682 -99.200 -91.000 TRP6 125 1.020 11.769 14.423 34.567 -99.200 -91.000 TYR 133 0.840 -0.545 10.005 51.708 -99.200 -91.000 TYR 142 0.840 16.743 -4.269 42.943 -99.200 -91.000 PHE 145 1.000 9.305 5.232 43.603 -99.200 -91.000 TYR 156 0.840 2.635 -2.929 41.276 -99.200 -91.000 TYR 157 0.840 4.187 3.903 43.322 -99.200 -91.000 TYR 158 0.840 3.612 2.223 38.654 -99.200 -91.000 PHE 162 1.000 -1.648 2.566 36.418 -99.200 -91.000 PHE 175 1.000 -9.024 26.929 36.852 -99.200 -91.000 PHE 213 1.000 8.476 1.653 33.220 -99.200 -91.000 HIS 216 0.900 4.087 -8.405 25.947 -99.200 -91.000 PHE 217 1.000 4.230 -4.339 33.875 -99.200 -91.000 HIS 227 0.900 17.715 -0.611 37.596 -99.200 -91.000 TYR 229 0.840 9.470 -2.368 31.432 -99.200 -91.000 PHE 235 1.000 10.022 -9.106 44.501 -99.200 -91.000 HIS 239 0.900 11.598 -11.824 47.353 -99.200 -91.000 PHE 247 1.000 6.398 -11.926 35.132 -99.200 -91.000 TYR 252 0.840 -5.580 -8.269 38.911 -99.200 -91.000 PHE 253 1.000 -1.861 -2.952 39.403 -99.200 -91.000 PHE 258 1.000 -5.237 -0.417 33.035 -99.200 -91.000 PHE 268 1.000 -0.801 4.335 21.723 -99.200 -91.000 PHE 283 1.000 5.042 -0.533 16.474 -99.200 -91.000 TYR 286 0.840 -0.812 2.070 17.026 -99.200 -91.000 TYR 288 0.840 -3.848 -7.352 21.949 -99.200 -91.000 TYR 289 0.840 -6.176 3.499 22.442 -99.200 -91.000 TYR 298 0.840 9.238 10.259 16.066 -99.200 -91.000 TYR 300 0.840 17.395 5.474 11.322 -99.200 -91.000 HIS 303 0.900 12.460 6.180 27.562 -99.200 -91.000 PHE 309 1.000 12.041 17.062 13.925 -99.200 -91.000 PHE 317 1.000 -4.387 12.809 17.542 -99.200 -91.000 PHE 322 1.000 -9.876 18.089 21.400 -99.200 -91.000