============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 87 rings ring int. center anis. iso. HIS 5 0.900 50.398 1.973 3.278 -99.200 -91.000 PHE 10 1.000 35.410 2.554 4.661 -99.200 -91.000 PHE 29 1.000 29.465 3.845 16.465 -99.200 -91.000 TYR 41 0.840 28.179 3.952 -3.137 -99.200 -91.000 HIS 43 0.900 22.393 9.165 3.023 -99.200 -91.000 TYR 52 0.840 10.789 10.688 5.497 -99.200 -91.000 HIS 58 0.900 18.410 3.775 -2.869 -99.200 -91.000 TYR 71 0.840 -4.496 6.148 3.121 -99.200 -91.000 TRP 75 1.040 6.093 6.598 1.668 -99.200 -91.000 TRP6 75 1.020 6.730 6.436 -0.598 -99.200 -91.000 TRP 115 1.040 25.426 -12.405 31.773 -99.200 -91.000 TRP6 115 1.020 26.722 -14.384 31.913 -99.200 -91.000 PHE 121 1.000 28.144 -9.169 21.343 -99.200 -91.000 PHE 125 1.000 31.235 -7.319 16.648 -99.200 -91.000 PHE 129 1.000 27.153 -6.866 13.795 -99.200 -91.000 TYR 139 0.840 21.189 4.451 4.211 -99.200 -91.000 PHE 143 1.000 19.695 7.300 18.279 -99.200 -91.000 TYR 164 0.840 11.028 -0.731 7.989 -99.200 -91.000 PHE 188 1.000 29.229 8.704 19.749 -99.200 -91.000 HIS 193 0.900 19.710 -2.985 11.803 -99.200 -91.000 TRP 209 1.040 12.199 -7.641 6.041 -99.200 -91.000 TRP6 209 1.020 11.579 -5.384 6.416 -99.200 -91.000 HIS 220 0.900 19.971 -4.842 24.399 -99.200 -91.000 PHE 230 1.000 24.377 -10.306 11.480 -99.200 -91.000 TYR 234 0.840 8.947 -5.701 15.101 -99.200 -91.000 PHE 245 1.000 20.202 5.611 24.967 -99.200 -91.000 TRP 259 1.040 17.936 8.883 35.233 -99.200 -91.000 TRP6 259 1.020 17.278 8.182 33.069 -99.200 -91.000 HIS 263 0.900 6.306 -1.520 27.371 -99.200 -91.000 TYR 278 0.840 0.521 16.701 32.011 -99.200 -91.000 PHE 283 1.000 -2.387 0.018 30.578 -99.200 -91.000 TRP 302 1.040 -14.560 13.809 32.256 -99.200 -91.000 TRP6 302 1.020 -12.911 13.632 33.959 -99.200 -91.000 TRP 313 1.040 14.026 7.737 29.225 -99.200 -91.000 TRP6 313 1.020 15.699 8.816 27.944 -99.200 -91.000 PHE 316 1.000 10.053 11.121 42.996 -99.200 -91.000 PHE 331 1.000 1.925 9.070 19.008 -99.200 -91.000 PHE 332 1.000 7.248 -0.190 15.361 -99.200 -91.000 PHE 356 1.000 -0.358 3.076 7.540 -99.200 -91.000 TYR 368 0.840 -10.301 -3.443 5.018 -99.200 -91.000 TRP 369 1.040 -6.282 -1.827 10.769 -99.200 -91.000 TRP6 369 1.020 -4.928 -0.116 9.858 -99.200 -91.000 TRP 385 1.040 0.354 -10.782 6.690 -99.200 -91.000 TRP6 385 1.020 2.518 -11.547 7.242 -99.200 -91.000 TRP 390 1.040 -7.332 -12.059 3.599 -99.200 -91.000 TRP6 390 1.020 -9.103 -10.755 4.458 -99.200 -91.000 HIS 400 0.900 2.519 -10.685 12.018 -99.200 -91.000 PHE 405 1.000 -0.501 3.398 14.419 -99.200 -91.000 TRP 419 1.040 4.786 16.984 21.664 -99.200 -91.000 TRP6 419 1.020 6.257 15.445 20.615 -99.200 -91.000 PHE 432 1.000 2.612 -0.465 38.154 -99.200 -91.000 TYR 444 0.840 -5.893 -4.112 42.142 -99.200 -91.000 TRP 449 1.040 6.734 3.972 46.300 -99.200 -91.000 TRP6 449 1.020 6.079 5.085 44.309 -99.200 -91.000 HIS 451 0.900 -1.455 -3.111 47.788 -99.200 -91.000 PHE 454 1.000 2.308 -8.113 45.888 -99.200 -91.000 HIS 469 0.900 7.149 -15.210 24.780 -99.200 -91.000 HIS 476 0.900 4.330 -14.325 37.295 -99.200 -91.000 PHE 479 1.000 7.196 -2.017 38.867 -99.200 -91.000 PHE 484 1.000 10.342 -4.100 26.378 -99.200 -91.000 PHE 485 1.000 12.312 -6.005 34.656 -99.200 -91.000 TYR 487 0.840 18.375 -2.242 37.056 -99.200 -91.000 PHE 489 1.000 11.174 -7.999 38.932 -99.200 -91.000 TYR 492 0.840 12.136 -2.084 37.520 -99.200 -91.000 HIS 495 0.900 16.315 3.266 41.049 -99.200 -91.000 TRP 496 1.040 10.103 1.215 39.895 -99.200 -91.000 TRP6 496 1.020 8.222 2.618 39.612 -99.200 -91.000 HIS 501 0.900 12.352 4.735 52.734 -99.200 -91.000 PHE 511 1.000 -5.497 5.182 40.908 -99.200 -91.000 HIS 512 0.900 -3.512 -4.712 37.891 -99.200 -91.000 TRP 515 1.040 -7.941 -0.971 29.588 -99.200 -91.000 TRP6 515 1.020 -8.675 0.317 31.437 -99.200 -91.000 PHE 516 1.000 -7.166 -5.780 27.484 -99.200 -91.000 PHE 524 1.000 -12.248 -8.341 25.331 -99.200 -91.000 TRP 526 1.040 -14.365 -1.193 30.699 -99.200 -91.000 TRP6 526 1.020 -16.060 -0.028 31.870 -99.200 -91.000 PHE 529 1.000 -10.842 -0.492 22.007 -99.200 -91.000 TRP 538 1.040 -13.207 5.467 41.717 -99.200 -91.000 TRP6 538 1.020 -11.335 4.135 42.333 -99.200 -91.000 PHE 540 1.000 -9.046 15.102 37.513 -99.200 -91.000 TYR 556 0.840 -8.731 2.316 50.202 -99.200 -91.000 PHE 577 1.000 -17.242 -2.620 38.555 -99.200 -91.000 PHE 583 1.000 -8.106 -14.771 40.070 -99.200 -91.000 TRP 584 1.040 -8.254 -11.763 44.027 -99.200 -91.000 TRP6 584 1.020 -6.401 -10.583 43.170 -99.200 -91.000 TYR 594 0.840 7.566 -14.179 38.483 -99.200 -91.000 TYR 605 0.840 10.460 -8.038 55.529 -99.200 -91.000