============================================================================= 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. PHE 21 1.000 12.109 44.314 76.364 -99.200 -91.000 HIS 23 0.900 5.658 53.624 70.953 -99.200 -91.000 HIS 25 0.900 2.538 48.877 69.473 -99.200 -91.000 PHE 38 1.000 7.051 58.630 68.427 -99.200 -91.000 HIS 57 0.900 35.317 56.646 70.660 -99.200 -91.000 PHE 61 1.000 19.144 58.914 65.214 -99.200 -91.000 HIS 73 0.900 -2.069 52.778 64.606 -99.200 -91.000 TYR 77 0.840 -0.265 65.020 59.619 -99.200 -91.000 HIS 92 0.900 25.591 63.210 65.388 -99.200 -91.000 PHE 96 1.000 11.858 59.973 61.264 -99.200 -91.000 HIS 97 0.900 15.589 54.465 54.382 -99.200 -91.000 PHE 121 1.000 7.762 61.002 59.074 -99.200 -91.000 PHE 129 1.000 8.011 52.910 55.546 -99.200 -91.000 TYR 131 0.840 15.050 55.942 63.747 -99.200 -91.000 HIS 132 0.900 20.104 56.542 56.875 -99.200 -91.000 TRP 141 1.040 32.839 57.446 60.990 -99.200 -91.000 TRP6 141 1.020 33.063 59.488 62.136 -99.200 -91.000 HIS 142 0.900 27.627 61.130 61.661 -99.200 -91.000 HIS 160 0.900 -6.846 43.189 58.098 -99.200 -91.000 TYR 169 0.840 1.869 43.237 66.884 -99.200 -91.000 TYR 173 0.840 10.636 40.234 72.122 -99.200 -91.000 TYR 174 0.840 14.234 48.032 65.749 -99.200 -91.000 PHE 180 1.000 28.828 48.394 65.871 -99.200 -91.000 TYR 181 0.840 31.777 47.848 58.031 -99.200 -91.000 TYR 190 0.840 38.311 43.406 66.679 -99.200 -91.000 TYR 193 0.840 40.987 54.223 66.729 -99.200 -91.000 TYR 200 0.840 36.274 59.912 58.367 -99.200 -91.000 HIS 214 0.900 33.321 43.204 66.349 -99.200 -91.000 PHE 217 1.000 20.650 39.610 65.174 -99.200 -91.000 HIS 242 0.900 16.818 41.243 61.517 -99.200 -91.000 HIS 252 0.900 16.420 29.579 59.597 -99.200 -91.000 HIS 257 0.900 9.097 26.624 59.756 -99.200 -91.000 TYR 260 0.840 0.323 34.735 58.079 -99.200 -91.000 TRP 262 1.040 3.473 42.080 55.726 -99.200 -91.000 TRP6 262 1.020 2.972 41.110 57.827 -99.200 -91.000 PHE 267 1.000 3.243 46.368 58.210 -99.200 -91.000 TRP 278 1.040 12.493 37.037 57.573 -99.200 -91.000 TRP6 278 1.020 12.114 35.102 58.896 -99.200 -91.000 PHE 279 1.000 18.634 39.726 50.668 -99.200 -91.000 PHE 289 1.000 1.266 37.221 63.343 -99.200 -91.000 TYR 290 0.840 7.049 30.349 64.310 -99.200 -91.000 PHE 292 1.000 8.322 31.591 69.064 -99.200 -91.000 TYR 298 0.840 11.898 28.080 69.032 -99.200 -91.000 TYR 300 0.840 15.382 36.865 64.378 -99.200 -91.000 HIS 303 0.900 20.823 29.674 57.907 -99.200 -91.000 PHE 309 1.000 25.229 30.190 65.044 -99.200 -91.000 HIS 316 0.900 20.949 32.220 72.534 -99.200 -91.000 PHE 317 1.000 12.252 35.062 69.872 -99.200 -91.000 TRP 323 1.040 8.626 17.741 72.028 -99.200 -91.000 TRP6 323 1.020 10.127 19.223 70.954 -99.200 -91.000