============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TYR 3 0.840 76.396 8.003 25.349 -99.200 -91.000 TRP 17 1.040 85.080 12.392 7.604 -99.200 -91.000 TRP6 17 1.020 86.889 10.865 7.515 -99.200 -91.000 TRP 18 1.040 81.904 16.755 7.329 -99.200 -91.000 TRP6 18 1.020 80.232 17.443 8.839 -99.200 -91.000 PHE 30 1.000 80.410 20.672 -3.683 -99.200 -91.000 TYR 33 0.840 88.480 14.010 -2.953 -99.200 -91.000 TYR 34 0.840 91.047 10.624 4.848 -99.200 -91.000 HIS 39 0.900 102.061 4.159 1.670 -99.200 -91.000 PHE 46 1.000 88.251 2.157 2.620 -99.200 -91.000 HIS 48 0.900 77.951 7.386 1.546 -99.200 -91.000 TYR 55 0.840 81.282 11.042 11.357 -99.200 -91.000 TRP 57 1.040 83.370 3.938 4.348 -99.200 -91.000 TRP6 57 1.020 83.261 1.592 4.427 -99.200 -91.000 HIS 59 0.900 86.829 6.244 14.950 -99.200 -91.000 HIS 63 0.900 92.765 -0.507 12.128 -99.200 -91.000 TYR 89 0.840 70.129 13.513 -5.194 -99.200 -91.000 HIS 94 0.900 73.791 8.483 -5.304 -99.200 -91.000 TYR 95 0.840 78.313 3.545 -13.236 -99.200 -91.000 TYR 97 0.840 76.442 14.290 -10.564 -99.200 -91.000 TRP 101 1.040 85.715 12.156 -6.816 -99.200 -91.000 TRP6 101 1.020 85.924 10.212 -5.494 -99.200 -91.000 PHE 102 1.000 85.257 5.756 -9.107 -99.200 -91.000 PHE 113 1.000 85.917 0.233 -7.170 -99.200 -91.000 HIS 116 0.900 77.240 -0.480 5.104 -99.200 -91.000 TRP 118 1.040 70.854 0.848 -2.023 -99.200 -91.000 TRP6 118 1.020 70.249 -0.192 -4.042 -99.200 -91.000 PHE 124 1.000 78.965 -6.174 -5.398 -99.200 -91.000 HIS 125 0.900 76.213 -0.470 -13.537 -99.200 -91.000 TYR 126 0.840 84.753 1.549 -12.100 -99.200 -91.000 TYR 128 0.840 77.948 -6.161 -16.766 -99.200 -91.000 HIS 130 0.900 84.108 1.301 -15.657 -99.200 -91.000 HIS 139 0.900 80.267 -8.763 -1.228 -99.200 -91.000 TRP 150 1.040 59.917 -9.280 0.733 -99.200 -91.000 TRP6 150 1.020 61.544 -7.592 1.019 -99.200 -91.000 TRP 153 1.040 65.912 -10.435 2.039 -99.200 -91.000 TRP6 153 1.020 67.101 -8.427 1.738 -99.200 -91.000 PHE 177 1.000 61.978 4.209 8.373 -99.200 -91.000 PHE 178 1.000 65.624 4.611 4.776 -99.200 -91.000 PHE 196 1.000 71.142 11.199 15.316 -99.200 -91.000 TYR 199 0.840 76.698 8.524 10.583 -99.200 -91.000 PHE 203 1.000 70.783 13.186 4.117 -99.200 -91.000 TRP 216 1.040 71.245 5.593 -2.045 -99.200 -91.000 TRP6 216 1.020 72.125 4.581 -3.985 -99.200 -91.000 TYR 237 0.840 75.444 -5.544 -9.176 -99.200 -91.000 TYR 240 0.840 82.296 -8.669 -13.268 -99.200 -91.000 PHE 251 1.000 79.188 -11.173 2.908 -99.200 -91.000 PHE 258 1.000 68.097 -4.093 8.281 -99.200 -91.000 PHE 259 1.000 71.024 -5.608 3.653 -99.200 -91.000 PHE 270 1.000 78.643 -12.239 -6.045 -99.200 -91.000 PHE 275 1.000 82.385 -16.197 2.130 -99.200 -91.000 HIS 282 0.900 72.822 -1.725 6.515 -99.200 -91.000 PHE 283 1.000 73.341 2.248 8.995 -99.200 -91.000 TYR 295 0.840 88.513 -10.036 10.493 -99.200 -91.000 PHE 299 1.000 90.6