============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. TYR 5 0.840 -8.056 52.345 -18.243 -99.200 -91.000 TYR 26 0.840 -7.542 56.860 -13.214 -99.200 -91.000 TYR 43 0.840 2.197 68.625 -5.305 -99.200 -91.000 PHE 46 1.000 -10.857 66.014 -11.969 -99.200 -91.000 PHE 49 1.000 -1.515 63.643 -19.212 -99.200 -91.000 TRP 51 1.040 1.024 62.462 -10.094 -99.200 -91.000 TRP6 51 1.020 1.389 60.119 -9.898 -99.200 -91.000 TRP 58 1.040 -0.204 56.496 -13.043 -99.200 -91.000 TRP6 58 1.020 -2.562 56.550 -13.235 -99.200 -91.000 PHE 61 1.000 2.020 50.042 -11.985 -99.200 -91.000 TYR 66 0.840 -1.581 45.373 -9.617 -99.200 -91.000 PHE 77 1.000 -5.871 71.362 -6.918 -99.200 -91.000 PHE 83 1.000 -2.067 71.685 2.303 -99.200 -91.000 HIS 86 0.900 4.445 67.368 5.648 -99.200 -91.000 TRP 99 1.040 -14.985 54.430 0.796 -99.200 -91.000 TRP6 99 1.020 -14.216 54.449 -1.445 -99.200 -91.000 TRP 105 1.040 -14.361 49.231 -6.313 -99.200 -91.000 TRP6 105 1.020 -12.300 50.211 -5.694 -99.200 -91.000 PHE 113 1.000 1.370 54.276 -8.354 -99.200 -91.000 TYR 117 0.840 2.210 66.377 0.809 -99.200 -91.000 TRP 123 1.040 8.409 56.319 3.975 -99.200 -91.000 TRP6 123 1.020 9.018 54.044 4.252 -99.200 -91.000 TYR 146 0.840 14.878 69.429 12.519 -99.200 -91.000 TRP 150 1.040 9.187 70.623 5.754 -99.200 -91.000 TRP6 150 1.020 8.900 71.598 3.611 -99.200 -91.000 TYR 151 0.840 14.355 73.666 10.632 -99.200 -91.000 TRP 165 1.040 5.759 72.082 -1.220 -99.200 -91.000 TRP6 165 1.020 4.490 71.923 0.769 -99.200 -91.000 PHE 188 1.000 -1.099 82.569 -10.342 -99.200 -91.000 TRP 219 1.040 3.204 73.441 7.934 -99.200 -91.000 TRP6 219 1.020 4.638 73.604 6.044 -99.200 -91.000 HIS 227 0.900 7.655 74.654 16.865 -99.200 -91.000 TRP 234 1.040 10.282 70.258 13.398 -99.200 -91.000 TRP6 234 1.020 9.434 70.300 11.185 -99.200 -91.000 PHE 240 1.000 14.802 56.486 10.719 -99.200 -91.000 TRP 256 1.040 23.679 58.770 -6.976 -99.200 -91.000 TRP6 256 1.020 23.768 57.540 -4.955 -99.200 -91.000 TYR 257 0.840 24.325 65.544 -8.122 -99.200 -91.000 PHE 260 1.000 11.838 65.007 0.128 -99.200 -91.000 PHE 268 1.000 17.656 49.070 0.984 -99.200 -91.000 TRP 284 1.040 17.451 60.424 -12.324 -99.200 -91.000 TRP6 284 1.020 16.763 58.386 -11.352 -99.200 -91.000 HIS 286 0.900 11.676 66.361 -5.196 -99.200 -91.000 PHE 298 1.000 25.275 62.746 -14.084 -99.200 -91.000 TYR 304 0.840 12.066 57.670 -13.014 -99.200 -91.000 HIS 313 0.900 7.466 51.448 -8.964 -99.200 -91.000 PHE 316 1.000 7.771 46.235 -3.716 -99.200 -91.000 PHE 317 1.000 2.970 48.355 -6.285 -99.200 -91.000 HIS 320 0.900 6.451 41.946 -1.482 -99.200 -91.000 PHE 337 1.000 24.220 56.763 -14.205 -99.200 -91.000 TRP 344 1.040 21.011 52.957 -14.709 -99.200 -91.000 TRP6 344 1.020 19.981 53.682 -12.708 -99.200 -91.000 TRP 350 1.040 22.665 52.670 1.098 -99.200 -91.000 TRP6 350 1.020 24.141 53.718 -0.423 -99.200 -91.000 TYR 357 0.840 31.561 53.085 6.071 -99.200 -91.000 PHE 360 1.000 40.937 59.620 0.640 -99.200 -91.000 TYR 361 0.840 43.802 61.303 8.484 -99.200 -91.000 TYR 390 0.840 36.175 80.103 6.857 -99.200 -91.000 TYR 392 0.840 28.932 83.083 7.755 -99.200 -91.000 PHE 407 1.000 10.271 73.862 -4.687 -99.200 -91.000 HIS 408 0.900 19.075 79.719 -5.789 -99.200 -91.000 HIS 421 0.900 36.978 75.926 -7.418 -99.200 -91.000 TYR 429 0.840 41.419 71.995 3.374 -99.200 -91.000 PHE 449 1.000 40.069 67.225 15.698 -99.200 -91.000 PHE 459 1.000 33.265 75.939 11.362 -99.200 -91.000 PHE 467 1.000 34.450 65.633 -14.703 -99.200 -91.000 TYR 484 0.840 20.096 73.265 16.348 -99.200 -91.000 TYR 500 0.840 33.530 73.834 21.043 -99.200 -91.000 PHE 513 1.000 35.844 61.362 -6.538 -99.200 -91.000 HIS 517 0.900 37.854 62.889 -13.626 -99.200 -91.000 PHE 528 1.000 20.797 83.044 1.285 -99.200 -91.000 TYR 531 0.840 21.908 73.021 4.242 -99.200 -91.000 HIS 557 0.900 42.113 74.995 15.209 -99.200 -91.000 HIS 562 0.900 44.256 70.412 17.440 -99.200 -91.000 HIS 565 0.900 38.877 62.125 10.064 -99.200 -91.000