============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TRP 6 1.040 36.475 -8.346 50.032 -99.200 -91.000 TRP6 6 1.020 37.311 -6.497 48.821 -99.200 -91.000 TRP 7 1.040 41.542 -4.677 51.128 -99.200 -91.000 TRP6 7 1.020 41.378 -3.569 49.052 -99.200 -91.000 HIS 11 0.900 45.666 -11.946 43.489 -99.200 -91.000 TRP 15 1.040 39.225 -8.852 32.249 -99.200 -91.000 TRP6 15 1.020 41.248 -8.459 33.409 -99.200 -91.000 PHE 23 1.000 35.995 -8.439 28.207 -99.200 -91.000 PHE 27 1.000 40.311 0.436 36.466 -99.200 -91.000 TRP 28 1.040 38.465 -4.370 43.193 -99.200 -91.000 TRP6 28 1.020 36.501 -4.055 44.463 -99.200 -91.000 TRP 29 1.040 44.655 3.001 46.442 -99.200 -91.000 TRP6 29 1.020 44.024 4.598 48.052 -99.200 -91.000 TYR 38 0.840 39.969 6.576 62.806 -99.200 -91.000 TRP 45 1.040 40.515 12.732 41.245 -99.200 -91.000 TRP6 45 1.020 38.265 13.030 40.594 -99.200 -91.000 TYR 47 0.840 45.590 11.013 33.365 -99.200 -91.000 TRP 65 1.040 38.921 4.994 48.853 -99.200 -91.000 TRP6 65 1.020 37.931 7.095 48.424 -99.200 -91.000 TRP 67 1.040 35.310 4.769 38.016 -99.200 -91.000 TRP6 67 1.020 36.665 4.663 36.089 -99.200 -91.000 TRP 75 1.040 41.941 0.854 26.116 -99.200 -91.000 TRP6 75 1.020 43.023 0.637 28.197 -99.200 -91.000 TYR 79 0.840 45.463 0.716 36.012 -99.200 -91.000 PHE 81 1.000 44.210 2.626 41.123 -99.200 -91.000 PHE 90 1.000 39.443 17.349 37.240 -99.200 -91.000 TRP 104 1.040 42.693 15.167 34.493 -99.200 -91.000 TRP6 104 1.020 42.478 13.356 35.994 -99.200 -91.000 TRP 121 1.040 55.788 1.390 33.073 -99.200 -91.000 TRP6 121 1.020 53.840 0.194 32.486 -99.200 -91.000 HIS 127 0.900 52.250 9.404 36.462 -99.200 -91.000 TRP 143 1.040 56.797 -6.486 24.234 -99.200 -91.000 TRP6 143 1.020 58.130 -5.804 26.057 -99.200 -91.000 TRP 158 1.040 79.491 7.438 24.911 -99.200 -91.000 TRP6 158 1.020 77.613 8.309 23.778 -99.200 -91.000 TRP 170 1.040 71.497 -1.361 30.447 -99.200 -91.000 TRP6 170 1.020 70.817 0.882 30.689 -99.200 -91.000 PHE 172 1.000 69.887 -9.239 25.149 -99.200 -91.000 PHE 187 1.000 59.614 2.699 29.533 -99.200 -91.000 TRP 188 1.040 62.495 1.063 25.020 -99.200 -91.000 TRP6 188 1.020 60.292 0.195 25.116 -99.200 -91.000 TRP 195 1.040 67.404 -7.043 29.508 -99.200 -91.000 TRP6 195 1.020 68.611 -5.463 28.212 -99.200 -91.000 HIS 203 0.900 66.428 -18.871 21.817 -99.200 -91.000 TYR 212 0.840 68.365 -6.294 19.508 -99.200 -91.000 HIS 222 0.900 71.834 15.931 30.749 -99.200 -91.000 HIS 225 0.900 68.896 21.274 26.615 -99.200 -91.000 PHE 233 1.000 72.147 11.103 21.125 -99.200 -91.000 TRP 234 1.040 71.100 11.223 16.165 -99.200 -91.000 TRP6 234 1.020 71.002 8.931 16.746 -99.200 -91.000 PHE 251 1.000 78.262 -2.204 15.368 -99.200 -91.000 PHE 265 1.000 61.219 15.976 22.679 -99.200 -91.000 TYR 272 0.840 68.906 15.497 13.060 -99.200 -91.000 HIS 276 0.900 70.487 16.073 8.992 -99.200 -91.000 TRP 277 1.040 75.326 11.906 9.893 -99.200 -91.000 TRP6 277 1.020 73.961 12.938 11.531 -99.200 -91.000 PHE 281 1.000 72.922 5.734 12.862 -99.200 -91.000 TYR 291 0.840 58.430 12.655 13.022 -99.200 -91.000 TRP 292 1.040 55.403 17.786 19.046 -99.200 -91.000 TRP6 292 1.020 56.638 19.180 20.515 -99.200 -91.000 TRP 293 1.040 61.888 19.952 19.130 -99.200 -91.000 TRP6 293 1.020 63.623 20.898 17.844 -99.200 -91.000 HIS 295 0.900 57.583 25.739 15.303 -99.200 -91.000 TYR 339 0.840 52.021 7.540 4.321 -99.200 -91.000 HIS 343 0.900 53.978 10.427 -3.800 -99.200 -91.000 PHE 350 1.000 58.472 -1.889 6.115 -99.200 -91.000 TRP 351 1.040 50.320 5.127 8.111 -99.200 -91.000 TRP6 351 1.020 50.924 7.091 9.287 -99.200 -91.000 HIS 358 0.900 53.210 10.355 23.361 -99.200 -91.000 TRP 363 1.040 54.688 4.495 22.115 -99.200 -91.000 TRP6 363 1.020 55.636 6.046 23.623 -99.200 -91.000 TRP 375 1.040 67.141 -5.989 11.344 -99.200 -91.000 TRP6 375 1.020 67.230 -6.117 13.698 -99.200 -91.000 PHE 379 1.000 64.866 -13.899 9.667 -99.200 -91.000