============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TRP 13 1.040 49.299 4.345 18.695 -99.200 -91.000 TRP6 13 1.020 50.274 3.505 20.676 -99.200 -91.000 HIS 43 0.900 51.326 18.897 11.901 -99.200 -91.000 TYR 52 0.840 52.842 32.303 6.571 -99.200 -91.000 PHE 54 1.000 52.417 25.321 5.499 -99.200 -91.000 HIS 55 0.900 45.125 22.190 7.958 -99.200 -91.000 PHE 69 1.000 56.003 14.491 -6.565 -99.200 -91.000 HIS 77 0.900 37.461 18.369 0.180 -99.200 -91.000 PHE 82 1.000 43.043 25.162 -5.875 -99.200 -91.000 TRP 98 1.040 49.760 29.267 -3.454 -99.200 -91.000 TRP6 98 1.020 48.551 27.394 -4.225 -99.200 -91.000 HIS 109 0.900 42.773 6.725 -6.514 -99.200 -91.000 PHE 112 1.000 35.541 12.939 -6.504 -99.200 -91.000 PHE 114 1.000 31.258 11.135 -3.969 -99.200 -91.000 HIS 115 0.900 35.395 9.498 -1.857 -99.200 -91.000 TYR 133 0.840 44.314 6.312 1.298 -99.200 -91.000 PHE 151 1.000 34.785 18.474 -15.440 -99.200 -91.000 PHE 154 1.000 36.325 14.309 -12.418 -99.200 -91.000 PHE 158 1.000 31.343 13.995 -8.758 -99.200 -91.000 TYR 165 0.840 30.934 6.528 -1.288 -99.200 -91.000 TYR 169 0.840 27.107 5.361 3.501 -99.200 -91.000 TYR 186 0.840 37.754 24.151 -5.725 -99.200 -91.000 TYR 199 0.840 60.235 12.686 -17.334 -99.200 -91.000 PHE 200 1.000 59.147 16.821 -9.651 -99.200 -91.000 TYR 202 0.840 64.576 7.399 -13.758 -99.200 -91.000 HIS 206 0.900 67.874 7.834 -11.203 -99.200 -91.000 PHE 226 1.000 53.593 -3.592 8.600 -99.200 -91.000 TYR 229 0.840 42.226 -3.629 10.806 -99.200 -91.000 PHE 231 1.000 39.800 0.886 17.958 -99.200 -91.000 TYR 257 0.840 67.476 11.664 9.716 -99.200 -91.000 TYR 263 0.840 55.434 12.937 26.994 -99.200 -91.000 PHE 272 1.000 49.240 5.101 25.665 -99.200 -91.000 PHE 291 1.000 46.229 21.794 25.205 -99.200 -91.000 TRP 303 1.040 55.596 5.108 33.113 -99.200 -91.000 TRP6 303 1.020 56.598 7.043 34.047 -99.200 -91.000 TYR 311 0.840 55.091 -3.768 15.367 -99.200 -91.000 HIS 313 0.900 65.537 -0.006 13.892 -99.200 -91.000 PHE 318 1.000 62.134 4.338 13.053 -99.200 -91.000 PHE 332 1.000 57.363 12.889 34.856 -99.200 -91.000 TYR 341 0.840 54.491 -4.985 25.032 -99.200 -91.000 HIS 350 0.900 53.856 -12.317 19.986 -99.200 -91.000 TYR 365 0.840 56.042 0.124 32.842 -99.200 -91.000 TRP 371 1.040 66.494 15.589 33.534 -99.200 -91.000 TRP6 371 1.020 65.787 13.579 32.498 -99.200 -91.000 PHE 381 1.000 74.270 13.305 25.317 -99.200 -91.000 TYR 391 0.840 64.271 8.805 29.272 -99.200 -91.000 PHE 394 1.000 67.057 1.584 29.353 -99.200 -91.000 TRP 405 1.040 68.251 16.804 14.617 -99.200 -91.000 TRP6 405 1.020 67.817 15.379 12.772 -99.200 -91.000 PHE 419 1.000 74.243 11.146 14.195 -99.200 -91.000