============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. PHE 4 1.000 5.501 30.569 36.978 -99.200 -91.000 TRP 7 1.040 12.755 35.935 39.977 -99.200 -91.000 TRP6 7 1.020 12.519 38.191 39.340 -99.200 -91.000 HIS 43 0.900 23.797 35.758 35.571 -99.200 -91.000 TYR 44 0.840 16.366 39.727 34.780 -99.200 -91.000 TYR 86 0.840 21.824 34.997 17.957 -99.200 -91.000 TYR 88 0.840 24.037 25.102 23.085 -99.200 -91.000 TRP 96 1.040 17.893 23.303 28.964 -99.200 -91.000 TRP6 96 1.020 17.132 25.484 28.459 -99.200 -91.000 TRP 100 1.040 16.777 37.622 30.764 -99.200 -91.000 TRP6 100 1.020 15.637 35.819 31.794 -99.200 -91.000 HIS 106 0.900 22.116 58.312 33.620 -99.200 -91.000 PHE 115 1.000 25.372 33.366 30.197 -99.200 -91.000 HIS 117 0.900 26.714 28.631 31.805 -99.200 -91.000 HIS 127 0.900 29.043 19.707 27.222 -99.200 -91.000 TYR 132 0.840 23.569 31.830 21.044 -99.200 -91.000 PHE 150 1.000 10.148 32.165 32.384 -99.200 -91.000 PHE 151 1.000 3.518 35.787 28.844 -99.200 -91.000 HIS 155 0.900 6.890 23.475 20.297 -99.200 -91.000 HIS 168 0.900 19.782 26.751 43.315 -99.200 -91.000 TRP 180 1.040 28.461 50.379 29.278 -99.200 -91.000 TRP6 180 1.020 27.328 48.795 30.624 -99.200 -91.000 TRP 183 1.040 27.019 44.407 26.853 -99.200 -91.000 TRP6 183 1.020 25.571 43.461 28.468 -99.200 -91.000 TYR 199 0.840 38.595 36.122 30.326 -99.200 -91.000 TYR 201 0.840 39.391 24.878 32.248 -99.200 -91.000 TRP 213 1.040 32.611 47.093 34.178 -99.200 -91.000 TRP6 213 1.020 30.378 46.813 34.905 -99.200 -91.000 TYR 218 0.840 26.209 38.529 43.022 -99.200 -91.000 HIS 228 0.900 24.651 25.838 37.850 -99.200 -91.000 HIS 239 0.900 30.399 37.702 23.159 -99.200 -91.000 HIS 242 0.900 19.972 36.769 12.459 -99.200 -91.000 PHE 243 1.000 25.872 42.025 11.844 -99.200 -91.000 HIS 255 0.900 34.958 44.667 15.999 -99.200 -91.000 HIS 259 0.900 39.666 49.647 19.909 -99.200 -91.000 PHE 265 1.000 29.821 49.617 13.042 -99.200 -91.000 HIS 268 0.900 14.924 50.318 17.531 -99.200 -91.000 TYR 282 0.840 27.587 55.503 11.894 -99.200 -91.000 TYR 291 0.840 34.704 45.479 -3.857 -99.200 -91.000 TRP 298 1.040 34.666 40.786 -1.185 -99.200 -91.000 TRP6 298 1.020 34.941 43.063 -0.577 -99.200 -91.000 PHE 343 1.000 30.846 32.691 4.677 -99.200 -91.000 TYR 387 0.840 44.731 35.062 19.201 -99.200 -91.000 PHE 393 1.000 50.233 43.692 26.976 -99.200 -91.000 PHE 402 1.000 48.923 54.832 16.065 -99.200 -91.000 TRP 410 1.040 54.895 55.489 22.097 -99.200 -91.000 TRP6 410 1.020 53.703 54.016 23.516 -99.200 -91.000 HIS 419 0.900 60.767 45.669 25.659 -99.200 -91.000 TYR 427 0.840 52.080 39.132 24.527 -99.200 -91.000 PHE 429 1.000 61.128 44.784 18.552 -99.200 -91.000 TYR 432 0.840 61.441 48.934 15.220 -99.200 -91.000 HIS 433 0.900 53.143 46.366 9.505 -99.200 -91.000 PHE 436 1.000 47.019 52.329 5.364 -99.200 -91.000 PHE 445 1.000 44.500 52.318 20.373 -99.200 -91.000 TRP 459 1.040 56.711 33.624 -1.358 -99.200 -91.000 TRP6 459 1.020 58.029 32.395 0.171 -99.200 -91.000 PHE 462 1.000 51.545 42.662 10.663 -99.200 -91.000 TYR 463 0.840 55.431 40.169 3.443 -99.200 -91.000 TYR 472 0.840 61.236 56.667 8.470 -99.200 -91.000 TYR 474 0.840 57.661 48.285 2.894 -99.200 -91.000 TYR 495 0.840 56.967 44.175 22.060 -99.200 -91.000 PHE 504 1.000 58.508 34.411 15.282 -99.200 -91.000 TYR 505 0.840 60.960 26.862 11.741 -99.200 -91.000 HIS 526 0.900 53.021 24.708 7.477 -99.200 -91.000 TRP 551 1.040 47.506 36.880 6.582 -99.200 -91.000 TRP6 551 1.020 47.879 39.111 7.271 -99.200 -91.000 TYR 593 0.840 63.740 35.271 14.499 -99.200 -91.000