============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. TRP 4 1.040 63.139 69.630 1.227 -99.200 -91.000 TRP6 4 1.020 62.264 71.451 2.463 -99.200 -91.000 HIS 18 0.900 47.452 49.948 5.865 -99.200 -91.000 PHE 24 1.000 55.407 48.318 -3.188 -99.200 -91.000 TYR 25 0.840 56.558 41.214 -5.992 -99.200 -91.000 HIS 28 0.900 61.537 47.936 -15.936 -99.200 -91.000 PHE 45 1.000 62.112 49.805 -11.446 -99.200 -91.000 TYR 48 0.840 64.624 55.727 -4.530 -99.200 -91.000 HIS 49 0.900 61.367 45.989 -1.685 -99.200 -91.000 TYR 51 0.840 67.579 54.567 -0.305 -99.200 -91.000 PHE 53 1.000 58.448 48.022 1.649 -99.200 -91.000 PHE 73 1.000 77.551 59.121 -19.050 -99.200 -91.000 TYR 82 0.840 57.574 62.847 -10.141 -99.200 -91.000 TRP 99 1.040 67.141 61.414 -17.956 -99.200 -91.000 TRP6 99 1.020 69.077 60.274 -17.198 -99.200 -91.000 PHE 108 1.000 55.492 54.247 -3.847 -99.200 -91.000 TYR 113 0.840 51.845 57.276 6.753 -99.200 -91.000 TYR 117 0.840 48.704 49.905 16.955 -99.200 -91.000 PHE 120 1.000 57.100 49.083 6.260 -99.200 -91.000 PHE 133 1.000 64.412 78.578 -11.406 -99.200 -91.000 HIS 135 0.900 73.690 73.974 -13.151 -99.200 -91.000 HIS 145 0.900 90.708 70.905 4.238 -99.200 -91.000 TYR 146 0.840 91.647 62.528 -1.886 -99.200 -91.000 PHE 161 1.000 68.961 59.599 0.033 -99.200 -91.000 PHE 164 1.000 70.632 70.463 -4.279 -99.200 -91.000 HIS 168 0.900 81.025 74.283 -10.120 -99.200 -91.000 TRP 169 1.040 85.317 66.600 -8.188 -99.200 -91.000 TRP6 169 1.020 85.505 64.375 -8.995 -99.200 -91.000 HIS 170 0.900 87.075 75.120 -7.793 -99.200 -91.000 PHE 177 1.000 95.971 69.233 -11.609 -99.200 -91.000 TYR 179 0.840 91.951 64.716 -14.157 -99.200 -91.000 PHE 184 1.000 99.920 67.621 -20.414 -99.200 -91.000 TYR 193 0.840 96.542 69.178 0.065 -99.200 -91.000 HIS 197 0.900 96.059 62.960 1.040 -99.200 -91.000 TYR 199 0.840 89.410 63.057 -5.992 -99.200 -91.000 TYR 210 0.840 76.988 55.943 -5.753 -99.200 -91.000 PHE 222 1.000 89.997 69.397 -14.528 -99.200 -91.000 HIS 227 0.900 91.134 80.666 -6.967 -99.200 -91.000 TRP 231 1.040 96.122 73.929 -12.445 -99.200 -91.000 TRP6 231 1.020 95.148 73.475 -14.558 -99.200 -91.000 TYR 243 0.840 110.681 88.247 -13.504 -99.200 -91.000 PHE 249 1.000 106.966 80.501 -10.490 -99.200 -91.000 TYR 260 0.840 97.007 80.525 -25.145 -99.200 -91.000 PHE 262 1.000 99.093 72.053 -19.395 -99.200 -91.000 PHE 266 1.000 93.994 69.419 -17.718 -99.200 -91.000 PHE 267 1.000 90.562 72.851 -20.183 -99.200 -91.000 PHE 274 1.000 85.592 64.943 -15.341 -99.200 -91.000 PHE 278 1.000 76.656 73.216 -21.077 -99.200 -91.000 HIS 280 0.900 82.605 76.998 -13.689 -99.200 -91.000 PHE 288 1.000 93.554 91.646 -14.331 -99.200 -91.000 TRP 291 1.040 99.146 87.472 -16.079 -99.200 -91.000 TRP6 291 1.020 96.866 87.489 -16.707 -99.200 -91.000 PHE 300 1.000 100.935 88.354 -25.877 -99.200 -91.000 PHE 306 1.000 95.620 92.771 -25.634 -99.200 -91.000 PHE 310 1.000 98.618 94.065 -17.235 -99.200 -91.000 PHE 316 1.000 95.512 86.657 -26.773 -99.200 -91.000 TYR 317 0.840 94.045 81.500 -19.979 -99.200 -91.000 TRP 335 1.040 84.076 80.453 -11.072 -99.200 -91.000 TRP6 335 1.020 82.218 79.739 -9.795 -99.200 -91.000 PHE 339 1.000 78.118 89.709 -19.048 -99.200 -91.000 TRP 354 1.040 81.929 84.541 -8.311 -99.200 -91.000 TRP6 354 1.020 83.106 85.374 -6.439 -99.200 -91.000 TYR 359 0.840 71.732 87.799 -5.465 -99.200 -91.000 PHE 371 1.000 76.797 85.991 -23.497 -99.200 -91.000 TRP 379 1.040 70.804 79.902 -2.319 -99.200 -91.000 TRP6 379 1.020 69.959 79.921 -4.531 -99.200 -91.000 TYR 380 0.840 80.053 81.564 -2.667 -99.200 -91.000 TYR 386 0.840 73.315 80.526 17.592 -99.200 -91.000 TRP 390 1.040 66.117 76.256 8.318 -99.200 -91.000 TRP6 390 1.020 63.996 76.438 7.249 -99.200 -91.000 TYR 393 0.840 72.109 79.414 3.095 -99.200 -91.000 TYR 394 0.840 61.796 77.435 1.848 -99.200 -91.000 PHE 401 1.000 66.876 88.346 -13.117 -99.200 -91.000 PHE 411 1.000 68.132 82.033 -11.997 -99.200 -91.000 TRP 419 1.040 83.278 78.134 -2.837 -99.200 -91.000 TRP6 419 1.020 84.496 77.713 -4.820 -99.200 -91.000 TYR 422 0.840 88.332 78.249 7.011 -99.200 -91.000 TRP 433 1.040 73.685 66.807 2.479 -99.200 -91.000 TRP6 433 1.020 72.497 67.581 0.578 -99.200 -91.000 TRP 444 1.040 61.052 69.669 -7.747 -99.200 -91.000 TRP6 444 1.020 61.915 68.087 -9.293 -99.200 -91.000 TYR 456 0.840 61.079 73.953 12.554 -99.200 -91.000 HIS 462 0.900 64.220 65.595 2.781 -99.200 -91.000 TYR 477 0.840 64.976 75.724 18.334 -99.200 -91.000 TYR 480 0.840 61.684 62.921 19.928 -99.200 -91.000 HIS 483 0.900 67.892 58.151 16.104 -99.200 -91.000