============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 2 1.000 37.489 26.427 2.085 -99.200 -91.000 TYR 4 0.840 38.587 19.962 8.915 -99.200 -91.000 PHE 57 1.000 25.113 10.485 13.242 -99.200 -91.000 HIS 61 0.900 14.959 11.029 26.873 -99.200 -91.000 HIS 63 0.900 17.560 10.783 31.303 -99.200 -91.000 TYR 67 0.840 29.605 9.523 31.058 -99.200 -91.000 HIS 71 0.900 33.137 9.628 33.757 -99.200 -91.000 HIS 99 0.900 18.620 15.508 48.976 -99.200 -91.000 PHE 115 1.000 21.325 15.227 41.523 -99.200 -91.000 PHE 117 1.000 27.056 21.938 39.505 -99.200 -91.000 PHE 120 1.000 19.852 24.535 34.224 -99.200 -91.000 TYR 123 0.840 24.666 21.298 34.387 -99.200 -91.000 HIS 142 0.900 7.132 19.364 38.000 -99.200 -91.000 PHE 185 1.000 6.632 5.483 34.992 -99.200 -91.000 TYR 186 0.840 10.716 8.098 36.124 -99.200 -91.000 HIS 191 0.900 0.965 11.885 45.521 -99.200 -91.000 HIS 207 0.900 13.204 33.317 29.991 -99.200 -91.000 TYR 211 0.840 5.517 20.022 29.169 -99.200 -91.000 HIS 214 0.900 9.007 8.686 31.627 -99.200 -91.000 HIS 221 0.900 -5.232 4.200 33.029 -99.200 -91.000 PHE 230 1.000 -1.547 15.189 22.044 -99.200 -91.000 HIS 244 0.900 10.814 8.015 27.657 -99.200 -91.000 HIS 245 0.900 4.427 7.363 21.484 -99.200 -91.000 PHE 253 1.000 3.949 -6.187 23.682 -99.200 -91.000 TYR 277 0.840 14.191 3.542 24.315 -99.200 -91.000 TYR 279 0.840 18.855 -0.279 21.400 -99.200 -91.000 TRP 301 1.040 22.000 1.784 38.986 -99.200 -91.000 TRP6 301 1.020 21.258 2.755 41.010 -99.200 -91.000 TYR 305 0.840 20.782 -6.749 49.478 -99.200 -91.000 TYR 325 0.840 3.981 -4.399 42.751 -99.200 -91.000 TYR 338 0.840 12.205 -1.776 34.540 -99.200 -91.000 PHE 339 1.000 15.244 -7.280 27.464 -99.200 -91.000 PHE 352 1.000 4.097 9.945 13.507 -99.200 -91.000 HIS 364 0.900 26.638 9.344 35.665 -99.200 -91.000 HIS 369 0.900 18.587 -0.461 26.433 -99.200 -91.000 TRP 373 1.040 28.689 2.477 25.578 -99.200 -91.000 TRP6 373 1.020 30.852 3.321 25.108 -99.200 -91.000 PHE 376 1.000 21.889 9.086 18.243 -99.200 -91.000 HIS 382 0.900 18.508 -4.386 12.900 -99.200 -91.000 TYR 383 0.840 15.471 -0.802 13.809 -99.200 -91.000 PHE 390 1.000 14.282 4.800 9.485 -99.200 -91.000 TRP 397 1.040 14.794 15.675 8.254 -99.200 -91.000 TRP6 397 1.020 12.734 14.689 8.908 -99.200 -91.000 PHE 407 1.000 14.984 18.896 21.416 -99.200 -91.000 TYR 419 0.840 22.944 25.913 8.892 -99.200 -91.000 TYR 420 0.840 28.112 27.493 15.295 -99.200 -91.000 PHE 426 1.000 26.962 7.654 8.061 -99.200 -91.000 PHE 437 1.000 19.071 -5.342 25.407 -99.200 -91.000 HIS 439 0.900 29.863 -9.425 25.179 -99.200 -91.000 HIS 448 0.900 37.648 8.427 8.704 -99.200 -91.000 TYR 451 0.840 36.349 16.169 11.552 -99.200 -91.000 TRP 458 1.040 35.377 7.920 17.439 -99.200 -91.000 TRP6 458 1.020 35.819 7.051 19.593 -99.200 -91.000 PHE 463 1.000 38.265 13.522 24.192 -99.200 -91.000 HIS 467 0.900 38.704 18.209 27.145 -99.200 -91.000