============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 6 1.000 54.312 71.074 12.672 -99.200 -91.000 TRP 12 1.040 57.158 65.020 16.642 -99.200 -91.000 TRP6 12 1.020 56.524 67.303 16.555 -99.200 -91.000 TRP 31 1.040 43.355 75.759 35.774 -99.200 -91.000 TRP6 31 1.020 45.150 74.803 37.008 -99.200 -91.000 PHE 33 1.000 41.343 68.154 31.628 -99.200 -91.000 HIS 46 0.900 60.922 68.409 23.391 -99.200 -91.000 HIS 50 0.900 63.642 55.856 21.714 -99.200 -91.000 TYR 76 0.840 46.199 82.950 37.739 -99.200 -91.000 TRP 81 1.040 52.692 74.793 30.508 -99.200 -91.000 TRP6 81 1.020 53.740 73.370 28.937 -99.200 -91.000 PHE 83 1.000 52.359 71.233 40.957 -99.200 -91.000 TRP 84 1.040 56.091 69.108 33.386 -99.200 -91.000 TRP6 84 1.020 57.137 70.055 31.500 -99.200 -91.000 TYR 95 0.840 34.469 59.566 35.736 -99.200 -91.000 HIS 98 0.900 40.161 51.296 36.952 -99.200 -91.000 TYR 104 0.840 39.222 65.739 35.117 -99.200 -91.000 HIS 111 0.900 32.253 69.998 28.302 -99.200 -91.000 HIS 112 0.900 28.491 75.186 26.118 -99.200 -91.000 TYR 137 0.840 50.460 53.964 37.436 -99.200 -91.000 TYR 141 0.840 51.839 61.972 43.684 -99.200 -91.000 HIS 146 0.900 56.142 61.050 33.579 -99.200 -91.000 TYR 147 0.840 60.039 66.034 39.110 -99.200 -91.000 TYR 149 0.840 66.630 72.210 31.266 -99.200 -91.000 TYR 152 0.840 59.805 77.811 26.733 -99.200 -91.000 TYR 166 0.840 59.586 72.567 12.009 -99.200 -91.000 PHE 175 1.000 39.284 80.133 22.598 -99.200 -91.000 TYR 178 0.840 33.862 87.670 23.563 -99.200 -91.000 PHE 181 1.000 35.115 78.030 20.677 -99.200 -91.000 TYR 184 0.840 34.831 75.009 15.008 -99.200 -91.000 TYR 189 0.840 34.980 81.691 17.299 -99.200 -91.000 HIS 191 0.900 33.228 87.555 19.672 -99.200 -91.000 HIS 200 0.900 38.027 76.568 27.297 -99.200 -91.000 TRP 207 1.040 51.336 76.611 10.584 -99.200 -91.000 TRP6 207 1.020 53.044 75.913 12.077 -99.200 -91.000 TYR 215 0.840 43.462 75.900 9.839 -99.200 -91.000 TRP 216 1.040 46.948 80.344 15.738 -99.200 -91.000 TRP6 216 1.020 49.269 79.930 15.521 -99.200 -91.000 TRP 222 1.040 34.645 72.539 26.527 -99.200 -91.000 TRP6 222 1.020 33.691 74.381 25.384 -99.200 -91.000 TRP 226 1.040 32.263 72.131 21.451 -99.200 -91.000 TRP6 226 1.020 34.303 72.907 20.527 -99.200 -91.000 PHE 231 1.000 41.898 67.459 17.639 -99.200 -91.000 PHE 232 1.000 39.195 75.845 19.213 -99.200 -91.000 HIS 240 0.900 39.203 86.419 16.194 -99.200 -91.000