============================================================================= 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. TYR 24 0.840 6.012 53.937 77.221 -99.200 -91.000 TYR 27 0.840 6.716 44.815 75.459 -99.200 -91.000 TYR 28 0.840 9.970 52.381 78.740 -99.200 -91.000 TYR 29 0.840 9.421 48.339 70.851 -99.200 -91.000 PHE 40 1.000 15.302 52.240 63.644 -99.200 -91.000 TYR 42 0.840 16.268 45.523 64.041 -99.200 -91.000 TYR 46 0.840 21.370 32.889 72.657 -99.200 -91.000 TRP 55 1.040 16.733 44.511 73.693 -99.200 -91.000 TRP6 55 1.020 18.281 42.729 73.520 -99.200 -91.000 PHE 62 1.000 17.149 48.613 77.829 -99.200 -91.000 PHE 63 1.000 20.955 48.800 85.373 -99.200 -91.000 TYR 66 0.840 19.286 37.586 75.378 -99.200 -91.000 HIS 74 0.900 20.135 51.878 70.711 -99.200 -91.000 TYR 75 0.840 27.259 55.187 75.077 -99.200 -91.000 TYR 76 0.840 30.847 51.237 73.108 -99.200 -91.000 TYR 81 0.840 24.405 60.318 63.278 -99.200 -91.000 TYR 83 0.840 35.603 60.119 64.079 -99.200 -91.000 TYR 84 0.840 32.713 57.941 60.165 -99.200 -91.000 HIS 88 0.900 36.334 62.798 59.554 -99.200 -91.000 TYR 93 0.840 24.655 53.214 56.496 -99.200 -91.000 HIS 105 0.900 22.400 38.190 73.046 -99.200 -91.000 TYR 106 0.840 24.886 35.823 62.688 -99.200 -91.000 TYR 110 0.840 29.612 34.519 63.655 -99.200 -91.000 PHE 114 1.000 28.126 39.054 59.604 -99.200 -91.000 TRP 115 1.040 28.105 46.892 55.762 -99.200 -91.000 TRP6 115 1.020 26.385 48.224 56.691 -99.200 -91.000 TYR 122 0.840 28.240 44.583 66.515 -99.200 -91.000 PHE 130 1.000 37.310 37.998 69.158 -99.200 -91.000 HIS 142 0.900 37.398 46.653 61.268 -99.200 -91.000 HIS 146 0.900 34.863 46.586 56.801 -99.200 -91.000 TYR 151 0.840 25.674 53.262 51.254 -99.200 -91.000 TYR 157 0.840 36.770 42.378 53.054 -99.200 -91.000 PHE 172 1.000 38.603 57.349 59.004 -99.200 -91.000 PHE 178 1.000 43.936 57.527 70.594 -99.200 -91.000 TYR 179 0.840 33.942 62.043 69.016 -99.200 -91.000 TRP 186 1.040 47.909 54.917 68.361 -99.200 -91.000 TRP6 186 1.020 47.188 55.891 66.328 -99.200 -91.000 TYR 193 0.840 42.395 38.082 70.756 -99.200 -91.000 TYR 211 0.840 49.075 40.961 68.870 -99.200 -91.000 HIS 216 0.900 59.527 47.301 53.812 -99.200 -91.000 TYR 217 0.840 54.012 46.365 48.304 -99.200 -91.000 TYR 221 0.840 48.852 35.165 52.413 -99.200 -91.000 HIS 231 0.900 40.062 40.314 57.756 -99.200 -91.000 TYR 242 0.840 52.303 54.100 66.120 -99.200 -91.000 HIS 250 0.900 58.530 50.103 60.436 -99.200 -91.000 TYR 251 0.840 61.434 47.209 58.421 -99.200 -91.000 PHE 267 1.000 45.255 57.217 55.735 -99.200 -91.000 TYR 268 0.840 35.269 61.885 55.522 -99.200 -91.000 TYR 274 0.840 41.923 63.351 45.621 -99.200 -91.000 PHE 281 1.000 48.753 47.693 50.428 -99.200 -91.000 TYR 296 0.840 46.698 69.654 56.644 -99.200 -91.000 PHE 310 1.000 51.126 55.793 52.368 -99.200 -91.000