============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. HIS 1 0.900 -12.497 14.183 -42.365 -99.200 -91.000 TYR 4 0.840 -20.878 11.120 -31.178 -99.200 -91.000 TRP 6 1.040 -26.230 13.611 -33.200 -99.200 -91.000 TRP6 6 1.020 -25.812 11.888 -31.635 -99.200 -91.000 HIS 33 0.900 -27.972 24.952 2.863 -99.200 -91.000 HIS 34 0.900 -32.457 17.983 2.252 -99.200 -91.000 TYR 38 0.840 -27.135 18.556 -11.023 -99.200 -91.000 PHE 54 1.000 -15.887 18.361 -31.192 -99.200 -91.000 HIS 63 0.900 8.899 18.462 -33.082 -99.200 -91.000 TYR 64 0.840 0.698 11.988 -34.809 -99.200 -91.000 HIS 95 0.900 -25.121 -6.532 -9.288 -99.200 -91.000 PHE 101 1.000 -27.553 -11.147 -30.052 -99.200 -91.000 TYR 103 0.840 -25.100 -14.127 -23.418 -99.200 -91.000 HIS 118 0.900 -24.105 -13.955 -28.461 -99.200 -91.000 HIS 120 0.900 -16.476 -20.924 -27.325 -99.200 -91.000 TRP 123 1.040 -12.210 -15.695 -31.071 -99.200 -91.000 TRP6 123 1.020 -11.142 -13.830 -30.085 -99.200 -91.000 PHE 145 1.000 -21.906 15.627 -12.118 -99.200 -91.000 PHE 157 1.000 -24.077 -0.132 -23.158 -99.200 -91.000 TYR 171 0.840 -7.482 -8.005 -18.104 -99.200 -91.000 TYR 186 0.840 -0.773 3.342 -17.747 -99.200 -91.000 PHE 188 1.000 -5.712 5.445 -15.545 -99.200 -91.000 TYR 190 0.840 3.129 6.274 -10.835 -99.200 -91.000 PHE 198 1.000 6.044 10.579 -11.840 -99.200 -91.000 TRP 203 1.040 7.226 21.782 -7.445 -99.200 -91.000 TRP6 203 1.020 5.931 22.752 -9.135 -99.200 -91.000 PHE 212 1.000 1.572 22.579 -19.451 -99.200 -91.000 TYR 214 0.840 -4.283 20.883 -23.635 -99.200 -91.000 PHE 219 1.000 -8.062 12.591 -25.420 -99.200 -91.000 TYR 235 0.840 -4.396 -1.070 -29.169 -99.200 -91.000 TYR 256 0.840 -11.839 -1.490 -30.015 -99.200 -91.000 TYR 271 0.840 -21.725 4.930 -38.522 -99.200 -91.000 TYR 291 0.840 4.042 9.193 -23.822 -99.200 -91.000 PHE 334 1.000 0.930 20.986 -24.350 -99.200 -91.000 TYR 341 0.840 0.317 17.315 -32.848 -99.200 -91.000 TYR 353 0.840 5.541 30.070 -12.727 -99.200 -91.000 HIS 369 0.900 2.934 19.828 9.568 -99.200 -91.000 TYR 377 0.840 5.260 17.459 0.370 -99.200 -91.000 TYR 378 0.840 -3.294 15.765 2.459 -99.200 -91.000 TRP 392 1.040 -28.779 9.506 -5.593 -99.200 -91.000 TRP6 392 1.020 -29.992 11.209 -6.709 -99.200 -91.000 HIS 397 0.900 -29.418 0.131 0.033 -99.200 -91.000 TRP 403 1.040 -20.534 4.744 0.956 -99.200 -91.000 TRP6 403 1.020 -19.278 3.508 2.513 -99.200 -91.000 TYR 410 0.840 -9.665 12.003 -3.171 -99.200 -91.000 TRP 415 1.040 -11.917 16.067 1.674 -99.200 -91.000 TRP6 415 1.020 -12.759 14.313 0.320 -99.200 -91.000 HIS 423 0.900 -23.692 10.117 6.761 -99.200 -91.000 PHE 424 1.000 -21.657 7.024 3.423 -99.200 -91.000 PHE 425 1.000 -16.192 2.053 9.097 -99.200 -91.000 TYR 443 0.840 -5.921 4.562 -10.549 -99.200 -91.000 TYR 447 0.840 -10.523 -3.122 -7.739 -99.200 -91.000 HIS 462 0.900 -4.054 6.717 0.959 -99.200 -91.000 PHE 467 1.000 -4.787 4.153 9.368 -99.200 -91.000 HIS 470 0.900 -0.362 17.019 13.860 -99.200 -91.000 TYR 472 0.840 -5.487 17.355 7.533 -99.200 -91.000 TRP 495 1.040 -19.452 16.025 10.371 -99.200 -91.000 TRP6 495 1.020 -20.766 14.156 9.803 -99.200 -91.000 HIS 497 0.900 -20.680 14.926 21.072 -99.200 -91.000 TYR 519 0.840 -4.408 0.680 13.603 -99.200 -91.000 PHE 521 1.000 -14.225 6.390 12.949 -99.200 -91.000 TRP 523 1.040 -10.451 11.130 12.981 -99.200 -91.000 TRP6 523 1.020 -12.331 12.476 13.459 -99.200 -91.000 TRP 545 1.040 -6.814 -3.572 -5.250 -99.200 -91.000 TRP6 545 1.020 -7.864 -1.946 -3.885 -99.200 -91.000 PHE 546 1.000 -4.068 1.604 -6.419 -99.200 -91.000 TYR 550 0.840 -8.133 -2.484 -16.491 -99.200 -91.000 TYR 556 0.840 -16.495 -8.351 -9.623 -99.200 -91.000 HIS 557 0.900 -9.048 -6.161 -11.648 -99.200 -91.000