============================================================================= 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 8 1.000 24.763 -6.139 7.600 -99.200 -91.000 PHE 21 1.000 29.469 4.540 14.027 -99.200 -91.000 TRP 27 1.040 35.167 0.410 17.772 -99.200 -91.000 TRP6 27 1.020 33.840 0.755 15.857 -99.200 -91.000 TRP 46 1.040 45.294 -0.193 -6.108 -99.200 -91.000 TRP6 46 1.020 46.167 -2.220 -5.240 -99.200 -91.000 PHE 58 1.000 45.212 -7.245 12.181 -99.200 -91.000 HIS 68 0.900 49.908 3.090 11.802 -99.200 -91.000 TRP 94 1.040 39.367 -4.860 1.617 -99.200 -91.000 TRP6 94 1.020 39.328 -4.613 3.979 -99.200 -91.000 TYR 96 0.840 48.661 -10.120 -1.399 -99.200 -91.000 PHE 97 1.000 44.052 -8.074 6.239 -99.200 -91.000 TYR 106 0.840 59.332 -1.307 13.300 -99.200 -91.000 TYR 110 0.840 52.591 4.907 0.141 -99.200 -91.000 PHE 112 1.000 55.987 5.363 -4.439 -99.200 -91.000 HIS 114 0.900 53.154 13.436 4.430 -99.200 -91.000 HIS 117 0.900 48.091 13.846 -2.981 -99.200 -91.000 HIS 118 0.900 44.485 16.889 -7.634 -99.200 -91.000 TYR 125 0.840 53.439 17.687 3.488 -99.200 -91.000 PHE 131 1.000 58.046 14.212 -5.421 -99.200 -91.000 PHE 133 1.000 57.513 9.097 -6.241 -99.200 -91.000 TYR 140 0.840 62.408 -13.097 -2.645 -99.200 -91.000 TYR 152 0.840 50.508 -7.748 11.853 -99.200 -91.000 TRP 155 1.040 37.977 -14.504 10.650 -99.200 -91.000 TRP6 155 1.020 35.794 -15.379 10.295 -99.200 -91.000 TYR 158 0.840 32.290 -8.754 5.443 -99.200 -91.000 TYR 166 0.840 28.471 1.405 1.097 -99.200 -91.000 PHE 171 1.000 25.954 0.541 15.952 -99.200 -91.000 PHE 172 1.000 26.020 -4.516 14.766 -99.200 -91.000 PHE 176 1.000 32.237 -0.301 4.603 -99.200 -91.000 PHE 180 1.000 34.583 9.502 -4.783 -99.200 -91.000 TYR 183 0.840 31.509 12.558 -12.743 -99.200 -91.000 PHE 186 1.000 36.573 14.206 -4.312 -99.200 -91.000 TYR 189 0.840 34.423 18.586 0.337 -99.200 -91.000 TYR 194 0.840 31.396 16.012 -5.121 -99.200 -91.000 HIS 195 0.900 24.948 18.292 -5.248 -99.200 -91.000 HIS 196 0.900 29.493 15.563 -11.771 -99.200 -91.000 TYR 201 0.840 35.248 8.610 -14.962 -99.200 -91.000 HIS 205 0.900 40.466 8.762 -4.896 -99.200 -91.000 TRP 212 1.040 25.066 7.465 9.995 -99.200 -91.000 TRP6 212 1.020 25.844 5.343 10.716 -99.200 -91.000 TYR 220 0.840 27.277 14.445 7.065 -99.200 -91.000 TRP 221 1.040 27.498 7.592 2.357 -99.200 -91.000 TRP6 221 1.020 26.789 5.932 3.912 -99.200 -91.000 TRP 227 1.040 44.047 12.639 -3.070 -99.200 -91.000 TRP6 227 1.020 42.423 13.748 -4.394 -99.200 -91.000 TRP 231 1.040 41.503 17.361 -1.389 -99.200 -91.000 TRP6 231 1.020 39.602 16.160 -0.686 -99.200 -91.000 TYR 236 0.840 38.514 12.814 8.390 -99.200 -91.000 PHE 237 1.000 35.148 12.409 -0.135 -99.200 -91.000