============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. TRP 4 1.040 3.418 18.612 19.581 -99.200 -91.000 TRP6 4 1.020 4.451 16.722 18.635 -99.200 -91.000 HIS 23 0.900 -9.398 -3.792 -8.354 -99.200 -91.000 PHE 27 1.000 1.516 3.090 0.466 -99.200 -91.000 TYR 45 0.840 -7.153 -4.485 -11.277 -99.200 -91.000 PHE 68 1.000 -0.752 -13.370 3.974 -99.200 -91.000 TYR 72 0.840 -4.092 -8.362 11.769 -99.200 -91.000 TRP 73 1.040 -0.408 -5.326 9.701 -99.200 -91.000 TRP6 73 1.020 -0.349 -5.237 12.060 -99.200 -91.000 HIS 76 0.900 -5.903 -5.512 14.320 -99.200 -91.000 TRP 87 1.040 11.988 15.506 20.485 -99.200 -91.000 TRP6 87 1.020 9.877 16.447 20.023 -99.200 -91.000 HIS 88 0.900 11.542 7.958 18.487 -99.200 -91.000 TYR 92 0.840 26.038 8.267 14.824 -99.200 -91.000 PHE 93 1.000 26.425 6.062 20.419 -99.200 -91.000 PHE 94 1.000 17.778 2.237 21.061 -99.200 -91.000 PHE 100 1.000 24.931 1.154 17.323 -99.200 -91.000 PHE 103 1.000 14.785 -3.630 28.859 -99.200 -91.000 HIS 113 0.900 10.221 -15.431 18.693 -99.200 -91.000 TYR 125 0.840 24.137 -12.910 25.095 -99.200 -91.000 PHE 128 1.000 16.167 -5.439 17.666 -99.200 -91.000 HIS 137 0.900 28.198 -11.024 4.301 -99.200 -91.000 HIS 161 0.900 17.990 -31.092 1.701 -99.200 -91.000 PHE 164 1.000 20.485 -23.620 -2.054 -99.200 -91.000 TYR 165 0.840 16.057 -16.205 0.262 -99.200 -91.000 PHE 168 1.000 19.534 -19.505 2.910 -99.200 -91.000 TYR 174 0.840 28.059 -8.509 -4.231 -99.200 -91.000 PHE 175 1.000 28.145 -9.065 0.608 -99.200 -91.000 TYR 180 0.840 32.425 -16.047 3.753 -99.200 -91.000 TRP 182 1.040 27.367 -21.831 -2.525 -99.200 -91.000 TRP6 182 1.020 25.650 -21.829 -0.923 -99.200 -91.000 TYR 189 0.840 29.507 -30.532 1.004 -99.200 -91.000 TYR 198 0.840 31.476 -29.020 5.502 -99.200 -91.000 HIS 214 0.900 14.789 -30.161 13.565 -99.200 -91.000 TYR 224 0.840 18.043 -25.294 12.838 -99.200 -91.000 TYR 228 0.840 8.949 -18.325 4.230 -99.200 -91.000 TYR 229 0.840 8.097 -23.333 13.820 -99.200 -91.000 TRP 230 1.040 6.428 -16.112 12.305 -99.200 -91.000 TRP6 230 1.020 6.474 -15.450 14.599 -99.200 -91.000 HIS 232 0.900 0.657 -15.099 9.344 -99.200 -91.000 TYR 233 0.840 3.802 -17.761 6.156 -99.200 -91.000 TYR 238 0.840 9.805 -28.431 15.872 -99.200 -91.000 PHE 247 1.000 11.722 -16.879 14.654 -99.200 -91.000 PHE 252 1.000 4.165 -12.678 13.555 -99.200 -91.000 HIS 255 0.900 4.093 -3.957 8.893 -99.200 -91.000 PHE 260 1.000 13.453 -4.867 13.759 -99.200 -91.000 TRP 262 1.040 13.300 -11.555 16.040 -99.200 -91.000 TRP6 262 1.020 11.398 -10.583 15.070 -99.200 -91.000 TYR 271 0.840 25.016 -10.089 22.055 -99.200 -91.000 TYR 277 0.840 27.946 -8.014 8.924 -99.200 -91.000 PHE 317 1.000 -6.430 -11.078 7.748 -99.200 -91.000 PHE 319 1.000 -5.308 -22.397 9.206 -99.200 -91.000 TRP 326 1.040 -2.155 -26.262 0.055 -99.200 -91.000 TRP6 326 1.020 -0.391 -26.058 -1.457 -99.200 -91.000 PHE 339 1.000 0.951 -26.881 -15.326 -99.200 -91.000 TYR 341 0.840 -0.868 -30.140 -5.132 -99.200 -91.000 TYR 349 0.840 -2.172 -30.484 19.196 -99.200 -91.000 TYR 352 0.840 -1.355 -19.124 17.973 -99.200 -91.000 PHE 353 1.000 -4.192 -21.503 14.455 -99.200 -91.000 TYR 363 0.840 7.247 -18.726 -1.235 -99.200 -91.000 TRP 365 1.040 9.273 -27.129 -5.254 -99.200 -91.000 TRP6 365 1.020 10.687 -25.576 -6.325 -99.200 -91.000 TRP 370 1.040 1.419 -32.781 -19.870 -99.200 -91.000 TRP6 370 1.020 0.055 -31.281 -21.071 -99.200 -91.000 TYR 377 0.840 10.965 -17.693 -16.028 -99.200 -91.000 PHE 380 1.000 3.429 -22.437 -14.311 -99.200 -91.000 PHE 393 1.000 13.483 -21.165 -5.500 -99.200 -91.000 TYR 399 0.840 10.481 -29.769 -9.138 -99.200 -91.000 PHE 411 1.000 -5.337 -17.665 -4.963 -99.200 -91.000 TYR 416 0.840 -8.660 -15.087 -17.092 -99.200 -91.000 TYR 417 0.840 -3.447 -14.396 -17.534 -99.200 -91.000