============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. TRP 16 1.040 -19.198 51.123 23.725 -99.200 -91.000 TRP6 16 1.020 -20.983 52.556 23.127 -99.200 -91.000 TRP 19 1.040 -17.427 55.084 13.230 -99.200 -91.000 TRP6 19 1.020 -19.205 56.108 12.050 -99.200 -91.000 PHE 22 1.000 -24.625 49.971 18.558 -99.200 -91.000 TYR 28 0.840 -32.254 58.356 26.720 -99.200 -91.000 PHE 38 1.000 -18.536 51.605 30.430 -99.200 -91.000 TYR 48 0.840 -12.314 49.601 29.850 -99.200 -91.000 TYR 50 0.840 -13.553 60.278 29.393 -99.200 -91.000 TRP 57 1.040 -24.048 64.216 18.166 -99.200 -91.000 TRP6 57 1.020 -24.736 66.411 18.744 -99.200 -91.000 TRP 58 1.040 -26.251 69.098 14.861 -99.200 -91.000 TRP6 58 1.020 -24.188 70.161 14.419 -99.200 -91.000 TRP 75 1.040 -30.315 62.134 19.914 -99.200 -91.000 TRP6 75 1.020 -28.853 60.695 21.085 -99.200 -91.000 TYR 85 0.840 -29.480 55.731 31.974 -99.200 -91.000 HIS 87 0.900 -22.659 63.813 33.622 -99.200 -91.000 TYR 96 0.840 -18.119 62.916 15.158 -99.200 -91.000 TYR 106 0.840 -22.526 67.858 2.724 -99.200 -91.000 TYR 107 0.840 -17.590 67.697 3.421 -99.200 -91.000 TYR 108 0.840 -15.633 61.182 3.400 -99.200 -91.000 HIS 123 0.900 -22.342 78.688 14.559 -99.200 -91.000 TYR 124 0.840 -13.841 76.180 15.454 -99.200 -91.000 PHE 131 1.000 -20.616 70.145 21.254 -99.200 -91.000 TRP 134 1.040 -27.149 70.413 25.403 -99.200 -91.000 TRP6 134 1.020 -26.528 70.156 23.126 -99.200 -91.000 PHE 136 1.000 -22.685 65.396 25.473 -99.200 -91.000 PHE 138 1.000 -13.542 61.941 24.486 -99.200 -91.000 TRP 143 1.040 -8.643 67.569 8.835 -99.200 -91.000 TRP6 143 1.020 -8.504 69.801 9.621 -99.200 -91.000 TYR 157 0.840 -8.223 69.463 14.976 -99.200 -91.000 TRP 182 1.040 -9.598 61.688 9.810 -99.200 -91.000 TRP6 182 1.020 -10.179 62.993 7.918 -99.200 -91.000 TYR 184 0.840 -5.626 62.945 5.744 -99.200 -91.000 TRP 188 1.040 3.923 62.773 13.673 -99.200 -91.000 TRP6 188 1.020 2.271 61.604 12.447 -99.200 -91.000 TRP 190 1.040 0.060 69.755 14.143 -99.200 -91.000 TRP6 190 1.020 -2.207 69.343 14.685 -99.200 -91.000 TRP 198 1.040 -1.434 63.136 18.540 -99.200 -91.000 TRP6 198 1.020 -0.708 63.778 20.702 -99.200 -91.000 TYR 206 0.840 -12.407 53.567 6.646 -99.200 -91.000 TYR 207 0.840 -22.322 51.505 7.053 -99.200 -91.000 PHE 220 1.000 2.019 48.845 17.905 -99.200 -91.000 HIS 225 0.900 4.272 59.296 14.787 -99.200 -91.000 HIS 230 0.900 5.876 64.923 25.587 -99.200 -91.000 TYR 233 0.840 0.194 67.499 26.706 -99.200 -91.000 TYR 234 0.840 -1.373 59.311 27.247 -99.200 -91.000 PHE 247 1.000 -9.466 41.522 15.674 -99.200 -91.000 HIS 255 0.900 -7.399 46.284 19.123 -99.200 -91.000 TRP 259 1.040 -5.379 50.525 20.714 -99.200 -91.000 TRP6 259 1.020 -4.609 49.615 18.654 -99.200 -91.000 TYR 313 0.840 6.645 46.717 18.684 -99.200 -91.000 HIS 335 0.900 9.367 31.352 13.138 -99.200 -91.000 TRP 341 1.040 17.605 41.616 31.862 -99.200 -91.000 TRP6 341 1.020 15.544 40.732 31.083 -99.200 -91.000 TRP 357 1.040 -2.782 38.900 27.873 -99.200 -91.000 TRP6 357 1.020 -5.003 39.613 28.296 -99.200 -91.000 TYR 369 0.840 10.640 35.008 29.317 -99.200 -91.000 TYR 394 0.840 23.722 65.851 31.026 -99.200 -91.000 TYR 402 0.840 18.370 71.306 32.338 -99.200 -91.000 TYR 419 0.840 7.595 69.332 38.017 -99.200 -91.000 PHE 443 1.000 7.403 70.815 33.434 -99.200 -91.000 TYR 503 0.840 9.536 69.898 5.361 -99.200 -91.000 TRP 516 1.040 16.212 70.551 7.933 -99.200 -91.000 TRP6 516 1.020 14.914 71.564 6.232 -99.200 -91.000 TRP 526 1.040 18.425 57.819 8.265 -99.200 -91.000 TRP6 526 1.020 16.568 57.310 6.880 -99.200 -91.000 TYR 528 0.840 23.668 48.497 7.192 -99.200 -91.000 TYR 537 0.840 9.740 58.445 10.868 -99.200 -91.000 TYR 545 0.840 8.324 55.576 -6.659 -99.200 -91.000 TRP 558 1.040 6.627 51.451 -0.179 -99.200 -91.000 TRP6 558 1.020 5.651 53.071 -1.609 -99.200 -91.000 TRP 568 1.040 19.617 51.325 1.250 -99.200 -91.000 TRP6 568 1.020 19.759 52.897 -0.510 -99.200 -91.000 TYR 588 0.840 19.124 66.245 -9.172 -99.200 -91.000 TRP 601 1.040 24.594 60.628 -11.168 -99.200 -91.000 TRP6 601 1.020 22.720 61.721 -12.121 -99.200 -91.000 TRP 611 1.040 26.145 59.531 1.615 -99.200 -91.000 TRP6 611 1.020 24.590 61.293 1.939 -99.200 -91.000