============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. HIS 1 0.900 38.778 3.254 35.361 -99.200 -91.000 PHE 4 1.000 38.401 4.188 46.728 -99.200 -91.000 PHE 5 1.000 43.641 8.798 44.723 -99.200 -91.000 TYR 15 0.840 39.530 11.183 57.926 -99.200 -91.000 TYR 20 0.840 25.827 18.086 62.209 -99.200 -91.000 PHE 25 1.000 23.827 10.369 68.307 -99.200 -91.000 PHE 28 1.000 16.038 10.221 66.892 -99.200 -91.000 TRP 29 1.040 19.968 7.396 68.456 -99.200 -91.000 TRP6 29 1.020 18.777 5.837 67.137 -99.200 -91.000 PHE 39 1.000 4.220 -0.593 70.987 -99.200 -91.000 PHE 45 1.000 14.020 -17.471 70.598 -99.200 -91.000 HIS 51 0.900 15.655 -31.954 53.810 -99.200 -91.000 TYR 58 0.840 15.001 -23.702 68.347 -99.200 -91.000 PHE 62 1.000 13.489 -9.207 66.902 -99.200 -91.000 TYR 65 0.840 10.074 2.699 65.078 -99.200 -91.000 TRP 73 1.040 16.437 -18.021 58.997 -99.200 -91.000 TRP6 73 1.020 14.328 -19.101 58.867 -99.200 -91.000 TYR 90 0.840 22.519 -6.742 64.377 -99.200 -91.000 TYR 93 0.840 21.089 -0.733 50.575 -99.200 -91.000 PHE 99 1.000 15.975 -20.824 51.170 -99.200 -91.000 HIS 101 0.900 20.114 -23.609 52.875 -99.200 -91.000 TRP 103 1.040 21.807 -16.773 57.620 -99.200 -91.000 TRP6 103 1.020 22.921 -14.741 57.113 -99.200 -91.000 PHE 105 1.000 32.897 -18.800 60.528 -99.200 -91.000 TRP 106 1.040 29.652 -16.232 63.483 -99.200 -91.000 TRP6 106 1.020 31.738 -16.183 64.609 -99.200 -91.000 TYR 111 0.840 31.240 -18.272 69.208 -99.200 -91.000 PHE 114 1.000 17.775 -13.167 67.174 -99.200 -91.000 TRP 125 1.040 22.793 -9.531 49.403 -99.200 -91.000 TRP6 125 1.020 23.504 -11.093 51.011 -99.200 -91.000 TYR 133 0.840 5.204 -3.638 60.074 -99.200 -91.000 TYR 142 0.840 18.014 7.688 43.055 -99.200 -91.000 PHE 145 1.000 15.379 -0.858 51.168 -99.200 -91.000 TYR 156 0.840 17.543 7.747 57.405 -99.200 -91.000 TYR 157 0.840 15.081 0.938 56.118 -99.200 -91.000 TYR 158 0.840 19.687 2.300 57.235 -99.200 -91.000 PHE 162 1.000 21.150 2.312 62.765 -99.200 -91.000 PHE 175 1.000 17.066 -21.016 72.404 -99.200 -91.000 PHE 213 1.000 25.829 1.804 53.245 -99.200 -91.000 HIS 216 0.900 33.531 11.392 57.591 -99.200 -91.000 PHE 217 1.000 25.240 8.227 56.757 -99.200 -91.000 HIS 227 0.900 23.128 3.392 43.193 -99.200 -91.000 TYR 229 0.840 28.188 5.463 52.168 -99.200 -91.000 PHE 235 1.000 16.067 13.367 49.111 -99.200 -91.000 HIS 239 0.900 13.724 16.296 46.767 -99.200 -91.000 PHE 247 1.000 25.155 15.540 53.712 -99.200 -91.000 TYR 252 0.840 19.365 13.567 65.306 -99.200 -91.000 PHE 253 1.000 18.853 7.960 62.059 -99.200 -91.000 PHE 258 1.000 24.368 5.348 66.598 -99.200 -91.000 PHE 268 1.000 35.593 -1.024 64.424 -99.200 -91.000 PHE 283 1.000 42.063 2.793 58.973 -99.200 -91.000 TYR 286 0.840 40.491 0.841 64.885 -99.200 -91.000 TYR 288 0.840 36.190 10.911 66.203 -99.200 -91.000 TYR 289 0.840 34.193 0.488 69.408 -99.200 -91.000 TYR 298 0.840 41.974 -8.515 55.874 -99.200 -91.000 TYR 300 0.840 48.258 -5.046 48.134 -99.200 -91.000 HIS 303 0.900 31.534 -3.624 50.708 -99.200 -91.000 PHE 309 1.000 43.732 -15.544 54.154 -99.200 -91.000 PHE 317 1.000 38.279 -9.382 69.285 -99.200 -91.000 PHE 322 1.000 33.094 -13.595 74.492 -99.200 -91.000