============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. TRP 24 1.040 32.152 60.112 60.692 -99.200 -91.000 TRP6 24 1.020 31.884 58.585 62.483 -99.200 -91.000 TYR 56 0.840 18.106 53.316 45.996 -99.200 -91.000 PHE 61 1.000 36.943 63.724 54.535 -99.200 -91.000 TRP 68 1.040 37.016 74.465 52.609 -99.200 -91.000 TRP6 68 1.020 37.424 72.625 54.041 -99.200 -91.000 PHE 74 1.000 29.840 58.740 43.628 -99.200 -91.000 PHE 84 1.000 29.430 51.652 33.017 -99.200 -91.000 TRP 85 1.040 34.640 48.675 24.646 -99.200 -91.000 TRP6 85 1.020 35.498 46.466 24.668 -99.200 -91.000 HIS 93 0.900 56.146 54.040 19.602 -99.200 -91.000 TYR 112 0.840 34.826 62.025 34.541 -99.200 -91.000 PHE 113 1.000 31.046 67.481 38.743 -99.200 -91.000 PHE 121 1.000 23.503 54.202 38.091 -99.200 -91.000 TYR 124 0.840 19.792 52.872 41.494 -99.200 -91.000 PHE 127 1.000 25.682 64.859 47.096 -99.200 -91.000 TYR 141 0.840 22.076 69.450 47.140 -99.200 -91.000 TYR 143 0.840 27.130 64.135 41.565 -99.200 -91.000 TRP 150 1.040 28.923 55.647 38.787 -99.200 -91.000 TRP6 150 1.020 28.100 55.963 36.591 -99.200 -91.000 PHE 157 1.000 34.471 63.837 28.621 -99.200 -91.000 PHE 168 1.000 35.403 69.715 13.166 -99.200 -91.000 TYR 178 0.840 45.193 60.247 21.377 -99.200 -91.000 TYR 180 0.840 45.144 60.001 27.890 -99.200 -91.000 TYR 185 0.840 46.591 65.703 23.137 -99.200 -91.000 HIS 195 0.900 45.547 73.665 12.771 -99.200 -91.000 HIS 205 0.900 30.023 69.570 16.047 -99.200 -91.000 TRP 209 1.040 26.688 68.558 19.524 -99.200 -91.000 TRP6 209 1.020 24.785 67.211 19.919 -99.200 -91.000 HIS 218 0.900 43.185 81.936 27.773 -99.200 -91.000 PHE 224 1.000 52.224 71.354 20.258 -99.200 -91.000 TRP 226 1.040 50.215 62.716 23.517 -99.200 -91.000 TRP6 226 1.020 50.834 60.641 22.559 -99.200 -91.000 TYR 229 0.840 56.231 58.335 23.482 -99.200 -91.000 HIS 232 0.900 61.480 68.185 19.293 -99.200 -91.000 TRP 236 1.040 59.327 59.348 17.208 -99.200 -91.000 TRP6 236 1.020 59.725 58.024 19.134 -99.200 -91.000 TRP 249 1.040 73.333 52.904 41.782 -99.200 -91.000 TRP6 249 1.020 71.883 54.171 40.406 -99.200 -91.000 TRP 263 1.040 59.639 56.573 28.103 -99.200 -91.000 TRP6 263 1.020 57.447 55.823 27.627 -99.200 -91.000 TYR 268 0.840 68.274 58.041 23.495 -99.200 -91.000 HIS 312 0.900 66.928 62.782 14.958 -99.200 -91.000 TYR 315 0.840 56.696 62.695 14.072 -99.200 -91.000 TYR 316 0.840 53.370 54.321 8.188 -99.200 -91.000 TRP 334 1.040 67.736 37.650 20.641 -99.200 -91.000 TRP6 334 1.020 68.954 36.894 18.761 -99.200 -91.000 TYR 336 0.840 62.426 45.619 18.217 -99.200 -91.000 TYR 339 0.840 66.243 50.752 8.015 -99.200 -91.000 PHE 343 1.000 71.641 51.911 7.765 -99.200 -91.000 TYR 351 0.840 62.222 38.020 22.270 -99.200 -91.000 HIS 358 0.900 66.142 22.755 29.005 -99.200 -91.000 TRP 380 1.040 54.373 51.990 11.538 -99.200 -91.000 TRP6 380 1.020 55.996 50.722 12.704 -99.200 -91.000 PHE 386 1.000 60.751 40.952 10.689 -99.200 -91.000 TRP 395 1.040 64.038 30.172 7.855 -99.200 -91.000 TRP6 395 1.020 63.128 30.486 10.012 -99.200 -91.000 TRP 398 1.040 65.116 25.855 13.629 -99.200 -91.000 TRP6 398 1.020 65.773 24.437 15.404 -99.200 -91.000 TRP 399 1.040 62.034 26.256 6.857 -99.200 -91.000 TRP6 399 1.020 60.279 24.944 5.949 -99.200 -91.000 TYR 402 0.840 61.913 22.856 16.635 -99.200 -91.000 TRP 403 1.040 59.695 19.388 17.983 -99.200 -91.000 TRP6 403 1.020 58.122 20.848 18.991 -99.200 -91.000 TRP 407 1.040 54.854 32.343 7.145 -99.200 -91.000 TRP6 407 1.020 56.039 32.356 5.099 -99.200 -91.000 TRP 411 1.040 63.753 35.315 6.122 -99.200 -91.000 TRP6 411 1.020 66.037 34.731 6.331 -99.200 -91.000 PHE 413 1.000 73.898 36.725 5.743 -99.200 -91.000 TRP 423 1.040 76.528 28.108 18.570 -99.200 -91.000 TRP6 423 1.020 78.665 28.868 17.879 -99.200 -91.000 TYR 424 0.840 74.126 20.503 19.850 -99.200 -91.000 PHE 437 1.000 80.138 5.724 26.010 -99.200 -91.000 TYR 438 0.840 72.747 -0.323 24.305 -99.200 -91.000 TYR 454 0.840 79.987 4.944 30.686 -99.200 -91.000 TYR 480 0.840 78.905 16.510 31.968 -99.200 -91.000 TYR 498 0.840 63.745 16.231 31.478 -99.200 -91.000 TYR 529 0.840 71.210 7.502 15.751 -99.200 -91.000 TRP 532 1.040 62.786 6.671 24.402 -99.200 -91.000 TRP6 532 1.020 60.992 5.234 23.827 -99.200 -91.000 HIS 536 0.900 62.061 -0.660 34.246 -99.200 -91.000