============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 73 rings ring int. center anis. iso. PHE 20 1.000 4.039 0.484 -37.516 -99.200 -91.000 PHE 31 1.000 11.401 1.111 -26.965 -99.200 -91.000 PHE 44 1.000 22.356 -2.172 -7.990 -99.200 -91.000 HIS 55 0.900 -6.121 -7.731 -19.584 -99.200 -91.000 HIS 64 0.900 15.787 -12.402 -13.484 -99.200 -91.000 TRP 65 1.040 15.649 -6.802 -10.007 -99.200 -91.000 TRP6 65 1.020 15.229 -4.613 -10.799 -99.200 -91.000 HIS 66 0.900 19.667 -12.736 -17.409 -99.200 -91.000 PHE 68 1.000 22.342 -7.447 -10.241 -99.200 -91.000 PHE 69 1.000 26.103 -15.241 -8.295 -99.200 -91.000 HIS 71 0.900 23.295 -16.705 -0.006 -99.200 -91.000 TRP 75 1.040 12.838 -10.773 -0.373 -99.200 -91.000 TRP6 75 1.020 12.610 -8.535 -1.146 -99.200 -91.000 PHE 81 1.000 1.336 -15.550 -11.234 -99.200 -91.000 HIS 91 0.900 -1.822 -1.531 -5.186 -99.200 -91.000 PHE 93 1.000 8.048 -5.962 -4.026 -99.200 -91.000 TYR 95 0.840 11.370 -5.974 -7.644 -99.200 -91.000 PHE 97 1.000 18.637 -6.204 -6.291 -99.200 -91.000 PHE 106 1.000 25.501 -8.270 -13.252 -99.200 -91.000 TRP 107 1.040 19.373 -8.887 -19.684 -99.200 -91.000 TRP6 107 1.020 17.289 -9.061 -20.798 -99.200 -91.000 TYR 108 0.840 15.844 -2.028 -16.228 -99.200 -91.000 HIS 109 0.900 14.070 -10.213 -18.327 -99.200 -91.000 HIS 111 0.900 11.305 -14.209 -15.603 -99.200 -91.000 TYR 116 0.840 12.149 -10.297 -22.291 -99.200 -91.000 TYR 127 0.840 30.360 1.432 -14.543 -99.200 -91.000 HIS 133 0.900 39.696 -8.610 -17.943 -99.200 -91.000 TYR 137 0.840 38.248 -0.900 -19.526 -99.200 -91.000 TRP 151 1.040 9.797 -2.201 -32.165 -99.200 -91.000 TRP6 151 1.020 9.372 -2.167 -29.833 -99.200 -91.000 TYR 152 0.840 8.965 -9.442 -32.468 -99.200 -91.000 HIS 153 0.900 6.766 -2.406 -37.769 -99.200 -91.000 TYR 195 0.840 36.410 4.592 -27.272 -99.200 -91.000 PHE 197 1.000 32.453 0.617 -27.938 -99.200 -91.000 TYR 208 0.840 19.851 -9.691 -32.655 -99.200 -91.000 PHE 210 1.000 28.372 -6.182 -32.115 -99.200 -91.000 HIS 215 0.900 37.137 -0.283 -36.131 -99.200 -91.000 HIS 230 0.900 39.357 -16.320 -27.861 -99.200 -91.000 PHE 238 1.000 23.377 -18.493 -29.243 -99.200 -91.000 TYR 243 0.840 29.901 -12.965 -25.418 -99.200 -91.000 PHE 245 1.000 32.789 -5.057 -28.555 -99.200 -91.000 TYR 256 0.840 35.879 2.483 -39.962 -99.200 -91.000 TRP 257 1.040 27.503 -0.039 -43.217 -99.200 -91.000 TRP6 257 1.020 25.553 1.150 -42.552 -99.200 -91.000 PHE 269 1.000 24.437 -7.149 -42.162 -99.200 -91.000 TYR 280 0.840 37.724 5.461 -35.850 -99.200 -91.000 PHE 329 1.000 15.824 -29.125 -23.856 -99.200 -91.000 PHE 331 1.000 5.414 -27.449 -29.698 -99.200 -91.000 PHE 335 1.000 8.783 -25.012 -27.138 -99.200 -91.000 PHE 342 1.000 6.421 -22.812 -14.410 -99.200 -91.000 TYR 370 0.840 13.260 -31.747 -12.504 -99.200 -91.000 PHE 391 1.000 16.848 -27.168 -34.471 -99.200 -91.000 HIS 393 0.900 14.631 -24.635 -28.253 -99.200 -91.000 PHE 395 1.000 16.363 -24.643 -21.599 -99.200 -91.000 HIS 396 0.900 19.130 -16.570 -16.569 -99.200 -91.000 HIS 398 0.900 15.727 -16.515 -13.196 -99.200 -91.000 HIS 400 0.900 22.639 -21.487 -7.984 -99.200 -91.000 PHE 402 1.000 24.923 -21.940 -16.861 -99.200 -91.000 TYR 413 0.840 31.013 -34.221 -22.191 -99.200 -91.000 TYR 415 0.840 34.418 -33.077 -17.085 -99.200 -91.000 TYR 420 0.840 32.616 -21.650 -13.424 -99.200 -91.000 PHE 437 1.000 23.183 -25.758 -10.589 -99.200 -91.000 TRP 445 1.040 17.668 -20.119 -6.613 -99.200 -91.000 TRP6 445 1.020 17.559 -17.759 -6.392 -99.200 -91.000 PHE 446 1.000 10.506 -19.937 -14.343 -99.200 -91.000 HIS 448 0.900 13.508 -18.767 -18.046 -99.200 -91.000 HIS 450 0.900 16.034 -14.735 -20.957 -99.200 -91.000 PHE 453 1.000 8.088 -13.928 -28.861 -99.200 -91.000 HIS 454 0.900 10.705 -21.165 -28.509 -99.200 -91.000 PHE 459 1.000 12.084 -25.987 -24.199 -99.200 -91.000 TRP 480 1.040 7.672 -11.499 -1.912 -99.200 -91.000 TRP6 480 1.020 6.807 -13.387 -0.760 -99.200 -91.000 TYR 487 0.840 -2.048 -11.013 -10.258 -99.200 -91.000