============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 6 0.840 44.093 -39.818 39.669 -99.200 -91.000 HIS 15 0.900 42.610 -34.822 41.704 -99.200 -91.000 PHE 19 1.000 38.838 -30.956 34.171 -99.200 -91.000 PHE 26 1.000 42.843 -35.428 36.442 -99.200 -91.000 PHE 39 1.000 36.762 -40.259 36.965 -99.200 -91.000 HIS 55 0.900 27.132 -49.630 28.864 -99.200 -91.000 HIS 57 0.900 26.329 -40.872 28.816 -99.200 -91.000 PHE 60 1.000 24.724 -34.844 34.728 -99.200 -91.000 PHE 61 1.000 22.840 -36.129 30.474 -99.200 -91.000 TYR 74 0.840 25.032 -25.496 34.522 -99.200 -91.000 PHE 76 1.000 29.452 -20.408 34.961 -99.200 -91.000 PHE 81 1.000 20.957 -17.984 32.218 -99.200 -91.000 TYR 87 0.840 20.096 -23.301 33.922 -99.200 -91.000 TYR 91 0.840 15.150 -26.178 41.712 -99.200 -91.000 PHE 100 1.000 5.900 -18.764 28.905 -99.200 -91.000 PHE 110 1.000 13.317 -24.081 13.041 -99.200 -91.000 PHE 113 1.000 13.179 -18.671 12.703 -99.200 -91.000 HIS 119 0.900 19.132 -11.068 2.083 -99.200 -91.000 PHE 124 1.000 30.965 -12.927 6.619 -99.200 -91.000 TRP 129 1.040 34.265 -15.725 3.078 -99.200 -91.000 TRP6 129 1.020 33.222 -17.813 3.490 -99.200 -91.000 PHE 155 1.000 17.462 -9.837 18.292 -99.200 -91.000 PHE 168 1.000 22.085 -9.431 21.099 -99.200 -91.000 PHE 185 1.000 34.913 -26.264 39.605 -99.200 -91.000 HIS 201 0.900 25.758 -5.954 36.923 -99.200 -91.000 TYR 240 0.840 6.324 -16.167 33.984 -99.200 -91.000 HIS 249 0.900 16.457 -8.771 35.361 -99.200 -91.000 PHE 260 1.000 26.944 -17.539 26.563 -99.200 -91.000 HIS 264 0.900 30.225 -17.647 22.297 -99.200 -91.000 TRP 272 1.040 35.264 -28.197 16.100 -99.200 -91.000 TRP6 272 1.020 37.580 -28.645 16.071 -99.200 -91.000 HIS 276 0.900 36.745 -32.517 11.645 -99.200 -91.000 HIS 279 0.900 43.023 -33.245 6.777 -99.200 -91.000 HIS 285 0.900 33.399 -39.059 5.346 -99.200 -91.000 PHE 296 1.000 19.538 -29.732 -1.378 -99.200 -91.000 TYR 302 0.840 10.195 -26.854 7.339 -99.200 -91.000 PHE 311 1.000 27.923 -37.169 4.477 -99.200 -91.000 TYR 342 0.840 31.507 -47.094 42.422 -99.200 -91.000 HIS 358 0.900 30.169 -36.741 22.790 -99.200 -91.000 HIS 359 0.900 37.197 -37.955 22.672 -99.200 -91.000 PHE 364 1.000 30.490 -41.978 20.476 -99.200 -91.000 TRP 370 1.040 34.336 -35.039 11.538 -99.200 -91.000 TRP6 370 1.020 33.742 -34.990 9.280 -99.200 -91.000 PHE 382 1.000 25.453 -36.344 19.951 -99.200 -91.000 PHE 385 1.000 22.818 -30.808 19.442 -99.200 -91.000 HIS 390 0.900 18.023 -28.689 33.653 -99.200 -91.000 PHE 397 1.000 17.623 -20.428 15.366 -99.200 -91.000 PHE 410 1.000 32.265 -27.230 2.232 -99.200 -91.000 TYR 413 0.840 32.598 -18.894 -1.708 -99.200 -91.000 PHE 415 1.000 35.249 -22.843 2.178 -99.200 -91.000 TYR 427 0.840 40.271 -29.575 25.095 -99.200 -91.000 HIS 428 0.900 44.131 -23.141 28.033 -99.200 -91.000 TYR 443 0.840 37.595 -16.008 -0.382 -99.200 -91.000