============================================================================= 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. PHE 7 1.000 45.325 -7.693 75.596 -99.200 -91.000 TYR 11 0.840 35.092 -8.332 65.656 -99.200 -91.000 PHE 12 1.000 34.689 -4.053 63.483 -99.200 -91.000 HIS 17 0.900 22.195 2.192 68.290 -99.200 -91.000 TYR 24 0.840 29.850 -3.580 59.549 -99.200 -91.000 TRP 27 1.040 24.821 1.875 56.643 -99.200 -91.000 TRP6 27 1.020 23.271 2.563 58.296 -99.200 -91.000 TYR 29 0.840 18.269 8.289 51.682 -99.200 -91.000 HIS 30 0.900 25.546 11.212 52.856 -99.200 -91.000 TYR 49 0.840 17.575 11.501 62.362 -99.200 -91.000 PHE 53 1.000 27.376 17.247 69.675 -99.200 -91.000 TYR 62 0.840 38.224 13.262 86.365 -99.200 -91.000 TYR 74 0.840 20.061 13.252 75.054 -99.200 -91.000 TYR 78 0.840 26.112 0.506 71.701 -99.200 -91.000 TRP 81 1.040 36.474 10.976 70.043 -99.200 -91.000 TRP6 81 1.020 35.572 9.613 71.759 -99.200 -91.000 PHE 89 1.000 27.514 12.113 72.002 -99.200 -91.000 PHE 90 1.000 27.027 6.168 66.500 -99.200 -91.000 PHE 110 1.000 33.935 18.664 74.011 -99.200 -91.000 TRP 116 1.040 32.073 17.561 54.020 -99.200 -91.000 TRP6 116 1.020 33.268 16.662 55.861 -99.200 -91.000 TYR 123 0.840 31.760 21.511 50.689 -99.200 -91.000 HIS 130 0.900 45.224 19.696 67.831 -99.200 -91.000 TRP 134 1.040 56.285 25.006 72.637 -99.200 -91.000 TRP6 134 1.020 55.558 27.264 72.613 -99.200 -91.000 HIS 136 0.900 54.202 13.812 76.560 -99.200 -91.000 HIS 138 0.900 62.099 14.674 71.632 -99.200 -91.000 TYR 156 0.840 32.153 28.577 67.974 -99.200 -91.000 TYR 158 0.840 34.258 31.256 58.178 -99.200 -91.000 PHE 159 1.000 33.249 22.313 64.598 -99.200 -91.000 HIS 162 0.900 26.519 22.340 56.706 -99.200 -91.000 HIS 183 0.900 52.572 15.095 54.844 -99.200 -91.000 HIS 193 0.900 63.531 24.230 65.099 -99.200 -91.000 TYR 240 0.840 68.222 27.557 58.791 -99.200 -91.000 TYR 245 0.840 67.070 18.182 70.071 -99.200 -91.000 PHE 254 1.000 64.491 22.535 69.879 -99.200 -91.000 TRP 285 1.040 59.725 32.858 61.577 -99.200 -91.000 TRP6 285 1.020 59.773 34.999 62.593 -99.200 -91.000 TRP 293 1.040 51.498 31.221 68.375 -99.200 -91.000 TRP6 293 1.020 50.759 30.241 70.408 -99.200 -91.000 TYR 299 0.840 50.549 37.355 57.529 -99.200 -91.000 TRP 307 1.040 39.035 28.701 49.062 -99.200 -91.000 TRP6 307 1.020 37.836 27.900 50.929 -99.200 -91.000 HIS 314 0.900 30.471 21.020 45.073 -99.200 -91.000 TRP 320 1.040 40.398 31.180 44.269 -99.200 -91.000 TRP6 320 1.020 41.699 32.269 45.921 -99.200 -91.000 TRP 326 1.040 50.729 28.741 42.546 -99.200 -91.000 TRP6 326 1.020 50.058 28.480 44.795 -99.200 -91.000 PHE 329 1.000 47.289 31.953 47.518 -99.200 -91.000 PHE 330 1.000 52.369 34.050 46.704 -99.200 -91.000 PHE 337 1.000 57.574 33.635 44.892 -99.200 -91.000 HIS 340 0.900 62.902 34.115 52.547 -99.200 -91.000 TYR 345 0.840 64.334 18.391 51.541 -99.200 -91.000 TYR 350 0.840 61.305 15.887 36.950 -99.200 -91.000 PHE 351 1.000 63.179 8.249 41.270 -99.200 -91.000 TYR 352 0.840 56.358 11.587 45.156 -99.200 -91.000 PHE 355 1.000 57.762 6.570 41.014 -99.200 -91.000 PHE 361 1.000 44.033 2.817 38.899 -99.200 -91.000 TRP 363 1.040 39.315 -0.245 37.196 -99.200 -91.000 TRP6 363 1.020 41.334 -1.129 38.067 -99.200 -91.000