============================================================================= 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 45.598 -7.693 75.993 -99.200 -91.000 TYR 11 0.840 35.361 -8.398 65.933 -99.200 -91.000 PHE 12 1.000 34.899 -4.044 63.652 -99.200 -91.000 HIS 17 0.900 22.345 2.090 68.576 -99.200 -91.000 TYR 24 0.840 30.117 -3.610 59.589 -99.200 -91.000 TRP 27 1.040 25.050 1.831 56.594 -99.200 -91.000 TRP6 27 1.020 23.560 2.474 58.298 -99.200 -91.000 TYR 29 0.840 18.426 8.181 51.699 -99.200 -91.000 HIS 30 0.900 25.714 11.127 52.805 -99.200 -91.000 TYR 49 0.840 17.617 11.355 62.476 -99.200 -91.000 PHE 53 1.000 27.381 17.146 70.013 -99.200 -91.000 TYR 62 0.840 38.115 13.146 86.986 -99.200 -91.000 TYR 74 0.840 20.151 13.134 75.430 -99.200 -91.000 TYR 78 0.840 26.313 0.403 72.026 -99.200 -91.000 TRP 81 1.040 36.570 10.915 70.388 -99.200 -91.000 TRP6 81 1.020 35.699 9.504 72.080 -99.200 -91.000 PHE 89 1.000 27.541 11.967 72.305 -99.200 -91.000 PHE 90 1.000 27.272 6.087 66.711 -99.200 -91.000 PHE 110 1.000 34.064 18.521 74.388 -99.200 -91.000 TRP 116 1.040 32.157 17.429 54.078 -99.200 -91.000 TRP6 116 1.020 33.423 16.567 55.891 -99.200 -91.000 TYR 123 0.840 31.906 21.388 50.773 -99.200 -91.000 HIS 130 0.900 45.378 19.725 68.021 -99.200 -91.000 TRP 134 1.040 56.412 24.886 73.337 -99.200 -91.000 TRP6 134 1.020 55.635 27.117 73.361 -99.200 -91.000 HIS 136 0.900 54.516 13.498 76.748 -99.200 -91.000 HIS 138 0.900 62.414 14.740 71.984 -99.200 -91.000 TYR 156 0.840 32.331 28.473 68.257 -99.200 -91.000 TYR 158 0.840 34.445 31.122 58.375 -99.200 -91.000 PHE 159 1.000 33.349 22.200 64.740 -99.200 -91.000 HIS 162 0.900 26.772 22.226 56.856 -99.200 -91.000 HIS 183 0.900 52.824 14.525 54.414 -99.200 -91.000 HIS 193 0.900 63.837 24.373 65.583 -99.200 -91.000 TYR 240 0.840 68.489 27.700 59.134 -99.200 -91.000 TYR 245 0.840 67.502 18.556 70.485 -99.200 -91.000 PHE 254 1.000 64.506 22.768 70.207 -99.200 -91.000 TRP 285 1.040 59.806 32.856 61.753 -99.200 -91.000 TRP6 285 1.020 59.878 34.972 62.828 -99.200 -91.000 TRP 293 1.040 51.579 31.159 68.954 -99.200 -91.000 TRP6 293 1.020 50.838 30.163 70.971 -99.200 -91.000 TYR 299 0.840 50.701 37.344 57.777 -99.200 -91.000 TRP 307 1.040 39.138 28.680 49.093 -99.200 -91.000 TRP6 307 1.020 37.987 27.860 50.984 -99.200 -91.000 HIS 314 0.900 30.625 20.980 44.943 -99.200 -91.000 TRP 320 1.040 40.563 31.109 44.287 -99.200 -91.000 TRP6 320 1.020 41.850 32.207 45.937 -99.200 -91.000 TRP 326 1.040 50.891 28.701 42.510 -99.200 -91.000 TRP6 326 1.020 50.177 28.387 44.759 -99.200 -91.000 PHE 329 1.000 47.450 31.879 47.506 -99.200 -91.000 PHE 330 1.000 52.481 33.902 46.783 -99.200 -91.000 PHE 337 1.000 57.579 33.594 44.934 -99.200 -91.000 HIS 340 0.900 62.977 34.080 52.783 -99.200 -91.000 TYR 345 0.840 64.493 18.489 51.492 -99.200 -91.000 TYR 350 0.840 61.436 15.957 36.662 -99.200 -91.000 PHE 351 1.000 63.189 8.439 41.105 -99.200 -91.000 TYR 352 0.840 56.561 11.659 44.939 -99.200 -91.000 PHE 355 1.000 57.994 6.678 40.758 -99.200 -91.000 PHE 361 1.000 44.297 2.908 38.714 -99.200 -91.000 TRP 363 1.040 39.331 -0.173 36.843 -99.200 -91.000 TRP6 363 1.020 41.312 -1.011 37.834 -99.200 -91.000