============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. HIS 15 0.900 39.084 54.308 16.266 -99.200 -91.000 HIS 18 0.900 43.781 63.151 16.036 -99.200 -91.000 TRP 23 1.040 45.219 56.287 11.499 -99.200 -91.000 TRP6 23 1.020 43.291 56.346 10.133 -99.200 -91.000 TRP 36 1.040 48.095 46.052 18.460 -99.200 -91.000 TRP6 36 1.020 46.884 48.057 18.820 -99.200 -91.000 HIS 47 0.900 32.395 49.597 19.777 -99.200 -91.000 HIS 62 0.900 49.221 48.986 9.613 -99.200 -91.000 TYR 79 0.840 52.380 35.053 33.282 -99.200 -91.000 TRP 88 1.040 53.104 30.343 40.510 -99.200 -91.000 TRP6 88 1.020 54.742 29.250 39.202 -99.200 -91.000 HIS 104 0.900 41.812 41.801 32.715 -99.200 -91.000 TYR 106 0.840 48.935 44.339 36.934 -99.200 -91.000 TRP 119 1.040 47.966 53.515 30.510 -99.200 -91.000 TRP6 119 1.020 47.360 51.228 30.494 -99.200 -91.000 HIS 121 0.900 39.838 58.761 26.189 -99.200 -91.000 PHE 125 1.000 36.100 48.489 27.260 -99.200 -91.000 HIS 126 0.900 38.596 47.805 31.789 -99.200 -91.000 PHE 130 1.000 33.113 44.484 30.740 -99.200 -91.000 TYR 135 0.840 26.549 48.699 41.709 -99.200 -91.000 TRP 144 1.040 36.787 50.150 40.909 -99.200 -91.000 TRP6 144 1.020 36.666 51.110 38.750 -99.200 -91.000 TRP 145 1.040 33.961 57.728 38.657 -99.200 -91.000 TRP6 145 1.020 35.156 57.106 36.709 -99.200 -91.000 PHE 155 1.000 51.002 51.456 39.476 -99.200 -91.000 TYR 160 0.840 52.081 48.987 33.450 -99.200 -91.000 TYR 169 0.840 63.395 38.605 11.490 -99.200 -91.000 TYR 177 0.840 65.896 28.426 12.236 -99.200 -91.000 TYR 189 0.840 60.469 18.609 22.484 -99.200 -91.000 TYR 202 0.840 59.776 33.399 7.311 -99.200 -91.000 PHE 210 1.000 58.499 13.822 22.403 -99.200 -91.000 PHE 217 1.000 53.185 17.700 15.278 -99.200 -91.000 TRP 229 1.040 57.342 31.206 14.835 -99.200 -91.000 TRP6 229 1.020 57.767 31.313 12.511 -99.200 -91.000 PHE 244 1.000 58.227 28.196 18.911 -99.200 -91.000 PHE 251 1.000 62.236 30.922 15.026 -99.200 -91.000 TRP 255 1.040 55.826 22.406 21.124 -99.200 -91.000 TRP6 255 1.020 54.336 20.584 21.371 -99.200 -91.000 HIS 256 0.900 48.540 26.293 22.430 -99.200 -91.000 TYR 350 0.840 69.821 10.774 40.947 -99.200 -91.000 PHE 381 1.000 48.281 17.882 38.584 -99.200 -91.000 TRP 386 1.040 62.690 19.559 43.677 -99.200 -91.000 TRP6 386 1.020 63.234 21.567 42.554 -99.200 -91.000 PHE 405 1.000 64.046 11.697 39.573 -99.200 -91.000 TRP 409 1.040 51.747 10.607 38.115 -99.200 -91.000 TRP6 409 1.020 52.196 12.748 39.012 -99.200 -91.000 PHE 414 1.000 43.257 20.518 50.091 -99.200 -91.000 TYR 426 0.840 29.727 10.707 42.121 -99.200 -91.000 PHE 436 1.000 41.587 15.190 37.376 -99.200 -91.000 HIS 475 0.900 43.832 22.536 47.029 -99.200 -91.000 TYR 477 0.840 41.040 24.738 44.296 -99.200 -91.000 PHE 483 1.000 29.313 28.385 29.966 -99.200 -91.000