============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. HIS 5 0.900 5.990 28.576 7.577 -99.200 -91.000 TRP 8 1.040 7.569 28.289 -0.587 -99.200 -91.000 TRP6 8 1.020 6.560 27.797 -2.666 -99.200 -91.000 HIS 15 0.900 6.316 38.600 -15.956 -99.200 -91.000 TYR 36 0.840 -27.526 17.402 -23.669 -99.200 -91.000 PHE 63 1.000 -9.806 33.178 -10.647 -99.200 -91.000 HIS 64 0.900 -6.703 38.347 -12.186 -99.200 -91.000 HIS 83 0.900 -11.285 30.542 18.198 -99.200 -91.000 PHE 90 1.000 -13.832 17.768 20.813 -99.200 -91.000 HIS 91 0.900 -12.506 18.592 26.270 -99.200 -91.000 HIS 100 0.900 -4.952 11.316 22.807 -99.200 -91.000 TYR 102 0.840 -10.469 8.864 14.324 -99.200 -91.000 TRP 107 1.040 0.266 4.027 -0.631 -99.200 -91.000 TRP6 107 1.020 -0.159 6.263 -1.242 -99.200 -91.000 PHE 122 1.000 0.911 28.422 -11.776 -99.200 -91.000 HIS 137 0.900 8.915 7.531 -5.273 -99.200 -91.000 TYR 154 0.840 -0.727 24.116 2.024 -99.200 -91.000 TYR 155 0.840 1.764 25.432 -5.102 -99.200 -91.000 TYR 168 0.840 -6.139 22.770 -7.166 -99.200 -91.000 TYR 182 0.840 -9.926 6.951 4.122 -99.200 -91.000 TRP 184 1.040 -11.036 15.498 10.876 -99.200 -91.000 TRP6 184 1.020 -12.563 16.083 12.586 -99.200 -91.000 TYR 195 0.840 -20.170 15.090 7.657 -99.200 -91.000 PHE 202 1.000 -31.128 5.468 0.146 -99.200 -91.000 PHE 205 1.000 -35.011 16.311 4.135 -99.200 -91.000 TRP 212 1.040 -41.326 18.355 13.190 -99.200 -91.000 TRP6 212 1.020 -40.528 20.542 12.761 -99.200 -91.000 PHE 215 1.000 -37.057 18.780 19.683 -99.200 -91.000 PHE 223 1.000 -27.043 25.694 12.064 -99.200 -91.000 TRP 228 1.040 -17.636 28.051 7.034 -99.200 -91.000 TRP6 228 1.020 -18.733 28.117 9.118 -99.200 -91.000 TYR 246 0.840 -11.149 13.562 22.535 -99.200 -91.000 TYR 247 0.840 -12.462 12.387 18.028 -99.200 -91.000 TYR 248 0.840 -6.086 11.358 12.922 -99.200 -91.000 TRP 252 1.040 -0.374 9.282 12.892 -99.200 -91.000 TRP6 252 1.020 1.035 9.401 11.001 -99.200 -91.000 HIS 253 0.900 -1.555 14.471 19.537 -99.200 -91.000 PHE 255 1.000 0.164 14.823 8.550 -99.200 -91.000 HIS 262 0.900 3.619 24.359 5.751 -99.200 -91.000 TYR 276 0.840 -4.884 35.012 -3.685 -99.200 -91.000 TYR 303 0.840 -20.287 31.416 21.747 -99.200 -91.000 PHE 305 1.000 -30.537 26.435 21.455 -99.200 -91.000 TYR 313 0.840 -21.291 27.994 26.701 -99.200 -91.000 PHE 316 1.000 -27.097 21.673 23.226 -99.200 -91.000 HIS 323 0.900 -30.185 16.601 11.960 -99.200 -91.000 PHE 330 1.000 -32.381 20.804 9.821 -99.200 -91.000 PHE 341 1.000 -29.614 29.772 17.334 -99.200 -91.000 HIS 350 0.900 -20.975 41.451 13.213 -99.200 -91.000 TYR 368 0.840 -42.889 29.690 12.629 -99.200 -91.000 PHE 370 1.000 -39.790 16.710 8.554 -99.200 -91.000 PHE 375 1.000 -29.090 18.892 6.060 -99.200 -91.000 HIS 378 0.900 -31.557 17.088 -2.443 -99.200 -91.000 TRP 385 1.040 -44.211 3.935 1.770 -99.200 -91.000 TRP6 385 1.020 -42.733 3.755 -0.068 -99.200 -91.000 TYR 392 0.840 -41.892 13.618 5.832 -99.200 -91.000 TYR 414 0.840 -22.194 7.083 -16.578 -99.200 -91.000 PHE 420 1.000 -30.184 1.055 -8.111 -99.200 -91.000 PHE 422 1.000 -30.306 11.779 -11.148 -99.200 -91.000 TYR 426 0.840 -33.827 13.195 -6.848 -99.200 -91.000 TRP 428 1.040 -39.170 12.421 -4.615 -99.200 -91.000 TRP6 428 1.020 -39.748 14.415 -5.730 -99.200 -91.000 TYR 454 0.840 -26.399 5.406 -3.405 -99.200 -91.000 TYR 455 0.840 -22.170 -1.196 -8.258 -99.200 -91.000 TYR 456 0.840 -29.025 -2.456 -11.588 -99.200 -91.000 TYR 464 0.840 -37.604 1.790 -4.690 -99.200 -91.000 PHE 480 1.000 -52.574 18.268 -5.797 -99.200 -91.000 TRP 496 1.040 -44.044 20.559 -17.729 -99.200 -91.000 TRP6 496 1.020 -44.670 18.915 -16.143 -99.200 -91.000 HIS 499 0.900 -51.577 16.126 -24.609 -99.200 -91.000 TRP 518 1.040 -42.124 -6.297 -21.422 -99.200 -91.000 TRP6 518 1.020 -41.614 -8.606 -21.387 -99.200 -91.000 HIS 532 0.900 -50.066 -7.514 -18.931 -99.200 -91.000 TYR 534 0.840 -39.735 -6.611 -12.903 -99.200 -91.000 TYR 540 0.840 -28.439 -9.038 -2.608 -99.200 -91.000