============================================================================= 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 18 0.900 36.426 43.034 57.820 -99.200 -91.000 HIS 29 0.900 18.213 42.465 53.263 -99.200 -91.000 PHE 36 1.000 25.383 28.868 64.740 -99.200 -91.000 PHE 43 1.000 31.586 40.697 66.672 -99.200 -91.000 PHE 48 1.000 32.120 47.670 59.387 -99.200 -91.000 TYR 57 0.840 15.058 43.525 56.485 -99.200 -91.000 PHE 61 1.000 18.624 33.587 64.098 -99.200 -91.000 TYR 64 0.840 26.403 31.751 69.427 -99.200 -91.000 PHE 73 1.000 26.211 48.172 62.295 -99.200 -91.000 PHE 85 1.000 12.872 38.948 58.811 -99.200 -91.000 PHE 86 1.000 7.853 37.441 58.951 -99.200 -91.000 TYR 88 0.840 8.323 42.907 63.732 -99.200 -91.000 PHE 93 1.000 14.387 34.994 67.037 -99.200 -91.000 HIS 97 0.900 27.748 35.223 73.693 -99.200 -91.000 TYR 104 0.840 27.035 56.751 70.109 -99.200 -91.000 TYR 124 0.840 22.674 50.489 79.844 -99.200 -91.000 TRP 130 1.040 12.323 51.644 71.892 -99.200 -91.000 TRP6 130 1.020 13.888 51.368 70.138 -99.200 -91.000 HIS 141 0.900 6.333 40.276 70.244 -99.200 -91.000 PHE 175 1.000 13.369 58.658 85.453 -99.200 -91.000 TRP 180 1.040 20.570 55.550 72.372 -99.200 -91.000 TRP6 180 1.020 19.292 53.938 71.185 -99.200 -91.000 HIS 182 0.900 29.569 52.538 80.063 -99.200 -91.000 HIS 184 0.900 28.149 56.950 73.576 -99.200 -91.000 HIS 196 0.900 12.271 69.077 60.154 -99.200 -91.000 HIS 206 0.900 16.105 73.422 54.903 -99.200 -91.000 PHE 228 1.000 12.039 61.364 47.309 -99.200 -91.000 TYR 229 0.840 22.483 62.977 48.112 -99.200 -91.000 TYR 242 0.840 18.976 63.968 37.959 -99.200 -91.000 TYR 243 0.840 12.395 59.155 35.444 -99.200 -91.000 HIS 244 0.900 10.306 61.715 43.047 -99.200 -91.000 PHE 245 1.000 16.511 52.985 42.588 -99.200 -91.000 TRP 248 1.040 17.850 56.265 49.000 -99.200 -91.000 TRP6 248 1.020 19.941 57.342 49.155 -99.200 -91.000 PHE 253 1.000 15.018 55.680 30.130 -99.200 -91.000 PHE 255 1.000 20.488 53.889 39.475 -99.200 -91.000 HIS 260 0.900 13.349 46.487 32.075 -99.200 -91.000 HIS 261 0.900 17.245 46.990 28.957 -99.200 -91.000 HIS 272 0.900 11.748 42.987 42.176 -99.200 -91.000 TYR 274 0.840 14.290 48.299 40.137 -99.200 -91.000 HIS 277 0.900 2.609 54.318 37.853 -99.200 -91.000 TYR 289 0.840 -1.231 52.273 35.838 -99.200 -91.000 HIS 310 0.900 0.369 30.048 28.847 -99.200 -91.000 TYR 364 0.840 -11.114 20.802 21.474 -99.200 -91.000 TYR 371 0.840 -31.739 19.237 31.111 -99.200 -91.000 PHE 378 1.000 -21.416 30.632 28.925 -99.200 -91.000 PHE 379 1.000 -17.314 30.662 26.638 -99.200 -91.000 TYR 395 0.840 -16.328 17.932 13.625 -99.200 -91.000 PHE 397 1.000 -19.423 26.311 18.791 -99.200 -91.000 TYR 398 0.840 -18.202 17.454 19.135 -99.200 -91.000 TRP 409 1.040 -21.222 34.294 21.684 -99.200 -91.000 TRP6 409 1.020 -20.481 32.137 21.022 -99.200 -91.000 TRP 411 1.040 -24.993 34.298 15.559 -99.200 -91.000 TRP6 411 1.020 -22.708 34.147 16.184 -99.200 -91.000 HIS 414 0.900