============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. HIS 23 0.900 33.032 61.387 47.687 -99.200 -91.000 PHE 24 1.000 33.062 52.504 50.877 -99.200 -91.000 TRP 26 1.040 24.495 56.108 46.186 -99.200 -91.000 TRP6 26 1.020 22.624 57.480 45.672 -99.200 -91.000 PHE 32 1.000 29.433 54.253 55.038 -99.200 -91.000 TYR 33 0.840 20.683 50.176 59.235 -99.200 -91.000 HIS 36 0.900 22.084 57.100 69.951 -99.200 -91.000 PHE 60 1.000 26.609 62.284 66.308 -99.200 -91.000 HIS 63 0.900 32.520 65.910 76.000 -99.200 -91.000 TRP 66 1.040 35.149 57.628 63.714 -99.200 -91.000 TRP6 66 1.020 33.406 57.226 65.266 -99.200 -91.000 HIS 68 0.900 37.586 55.759 59.749 -99.200 -91.000 HIS 75 0.900 46.305 49.972 53.179 -99.200 -91.000 PHE 76 1.000 48.357 45.244 46.784 -99.200 -91.000 TYR 79 0.840 57.218 39.556 48.708 -99.200 -91.000 TYR 91 0.840 58.204 29.700 45.811 -99.200 -91.000 HIS 121 0.900 40.309 27.490 40.158 -99.200 -91.000 TYR 124 0.840 49.042 25.443 41.030 -99.200 -91.000 TYR 128 0.840 57.601 35.647 49.085 -99.200 -91.000 TRP 134 1.040 46.316 42.039 37.365 -99.200 -91.000 TRP6 134 1.020 47.001 44.278 37.751 -99.200 -91.000 TRP 140 1.040 53.015 30.143 36.900 -99.200 -91.000 TRP6 140 1.020 51.562 29.129 38.468 -99.200 -91.000 TYR 146 0.840 54.972 39.613 38.795 -99.200 -91.000 TRP 162 1.040 35.872 51.540 62.693 -99.200 -91.000 TRP6 162 1.020 37.309 50.525 61.110 -99.200 -91.000 TYR 163 0.840 32.519 47.601 71.841 -99.200 -91.000 TRP 186 1.040 40.432 48.345 53.443 -99.200 -91.000 TRP6 186 1.020 38.416 49.547 53.115 -99.200 -91.000 TYR 200 0.840 45.896 62.495 57.361 -99.200 -91.000 TYR 208 0.840 59.276 48.854 59.317 -99.200 -91.000 TRP 239 1.040 55.697 42.523 53.536 -99.200 -91.000 TRP6 239 1.020 53.402 42.279 54.056 -99.200 -91.000 PHE 264 1.000 43.029 73.771 56.492 -99.200 -91.000 TRP 273 1.040 53.452 67.009 49.936 -99.200 -91.000 TRP6 273 1.020 53.331 67.644 47.651 -99.200 -91.000 PHE 284 1.000 55.381 60.319 57.225 -99.200 -91.000 TYR 300 0.840 35.205 73.251 46.151 -99.200 -91.000 HIS 324 0.900 32.714 75.702 40.896 -99.200 -91.000 PHE 326 1.000 39.129 73.943 42.063 -99.200 -91.000 TRP 358 1.040 27.885 73.790 33.357 -99.200 -91.000 TRP6 358 1.020 30.135 73.091 33.457 -99.200 -91.000 PHE 370 1.000 28.689 67.798 35.259 -99.200 -91.000 TYR 372 0.840 27.446 69.830 24.074 -99.200 -91.000 PHE 373 1.000 34.643 70.819 32.259 -99.200 -91.000 PHE 376 1.000 38.084 70.071 26.144 -99.200 -91.000 PHE 380 1.000 42.943 69.676 28.696 -99.200 -91.000 TRP 387 1.040 47.410 70.057 32.368 -99.200 -91.000 TRP6 387 1.020 45.264 70.833 33.008 -99.200 -91.000 PHE 391 1.000 52.472 68.942 40.807 -99.200 -91.000 TRP 436 1.040 24.094 66.370 36.534 -99.200 -91.000 TRP6 436 1.020 25.136 64.805 35.089 -99.200 -91.000 HIS 457 0.900 37.875 59.878 38.968 -99.200 -91.000 PHE 458 1.000 34.329 64.492 34.651 -99.200 -91.000 TYR 461 0.840 34.835 68.631 49.388 -99.200 -91.000 HIS 472 0.900 17.669 55.375 33.591 -99.200 -91.000 TYR 481 0.840 26.382 59.070 58.520 -99.200 -91.000 PHE 487 1.000 31.743 67.985 69.021 -99.200 -91.000 PHE 500 1.000 23.319 54.669 50.464 -99.200 -91.000 HIS 510 0.900 11.605 54.327 57.465 -99.200 -91.000 TYR 511 0.840 13.213 51.254 47.218 -99.200 -91.000 PHE 518 1.000 22.428 63.348 47.858 -99.200 -91.000 TRP 523 1.040 22.771 68.027 53.558 -99.200 -91.000 TRP6 523 1.020 25.044 68.433 54.097 -99.200 -91.000 PHE 528 1.000 24.904 61.132 70.967 -99.200 -91.000