============================================================================= 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 77.971 38.243 57.011 -99.200 -91.000 PHE 27 1.000 60.898 54.597 49.469 -99.200 -91.000 TRP 28 1.040 62.066 53.339 45.096 -99.200 -91.000 TRP6 28 1.020 62.494 52.901 42.813 -99.200 -91.000 TRP 33 1.040 61.078 59.417 43.761 -99.200 -91.000 TRP6 33 1.020 60.606 57.184 43.153 -99.200 -91.000 PHE 38 1.000 65.194 58.354 56.407 -99.200 -91.000 TYR 39 0.840 70.283 56.480 49.974 -99.200 -91.000 PHE 51 1.000 66.968 48.624 63.539 -99.200 -91.000 HIS 62 0.900 67.951 52.101 35.152 -99.200 -91.000 PHE 72 1.000 64.127 61.616 34.374 -99.200 -91.000 TRP 74 1.040 76.116 59.809 37.068 -99.200 -91.000 TRP6 74 1.020 75.574 57.613 36.366 -99.200 -91.000 TYR 94 0.840 80.110 41.604 54.398 -99.200 -91.000 PHE 99 1.000 71.248 50.207 37.065 -99.200 -91.000 HIS 100 0.900 65.250 49.571 44.418 -99.200 -91.000 HIS 102 0.900 60.676 47.485 39.641 -99.200 -91.000 HIS 105 0.900 64.981 43.890 30.510 -99.200 -91.000 PHE 114 1.000 75.126 52.248 40.026 -99.200 -91.000 PHE 115 1.000 76.086 47.600 38.905 -99.200 -91.000 TYR 122 0.840 82.318 53.634 45.798 -99.200 -91.000 TYR 125 0.840 87.747 50.383 50.087 -99.200 -91.000 TYR 130 0.840 80.570 45.400 42.494 -99.200 -91.000 TYR 133 0.840 66.710 43.927 35.759 -99.200 -91.000 TRP 141 1.040 67.860 32.660 34.222 -99.200 -91.000 TRP6 141 1.020 68.926 34.221 35.643 -99.200 -91.000 TYR 148 0.840 71.509 43.953 33.131 -99.200 -91.000 TRP 172 1.040 57.050 42.745 41.077 -99.200 -91.000 TRP6 172 1.020 55.081 41.560 40.500 -99.200 -91.000 TYR 191 0.840 72.008 32.866 40.250 -99.200 -91.000 HIS 194 0.900 64.047 41.737 45.971 -99.200 -91.000 PHE 195 1.000 60.261 37.255 52.852 -99.200 -91.000 TYR 196 0.840 57.126 43.851 50.755 -99.200 -91.000 HIS 200 0.900 55.384 37.665 47.923 -99.200 -91.000 TYR 204 0.840 55.106 33.446 46.114 -99.200 -91.000 PHE 219 1.000 73.028 39.096 50.221 -99.200 -91.000 TRP 223 1.040 63.697 40.732 54.765 -99.200 -91.000 TRP6 223 1.020 62.284 40.764 56.663 -99.200 -91.000 TRP 242 1.040 58.822 34.231 53.966 -99.200 -91.000 TRP6 242 1.020 59.879 33.575 51.957 -99.200 -91.000 PHE 245 1.000 63.940 29.000 52.616 -99.200 -91.000 PHE 246 1.000 65.318 34.782 53.901 -99.200 -91.000 HIS 253 0.900 67.615 38.873 56.981 -99.200 -91.000 TRP 256 1.040 61.037 48.745 50.522 -99.200 -91.000 TRP6 256 1.020 62.728 49.600 49.108 -99.200 -91.000 PHE 268 1.000 64.131 54.961 61.037 -99.200 -91.000 TRP 274 1.040 68.520 55.344 63.756 -99.200 -91.000 TRP6 274 1.020 68.572 53.279 62.595 -99.200 -91.000 TRP 291 1.040 71.094 36.822 60.680 -99.200 -91.000 TRP6 291 1.020 68.973 35.880 60.222 -99.200 -91.000