============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TYR 16 0.840 86.769 27.687 16.978 -99.200 -91.000 PHE 24 1.000 61.916 28.495 21.195 -99.200 -91.000 HIS 27 0.900 62.566 39.434 14.766 -99.200 -91.000 HIS 30 0.900 62.941 34.132 10.676 -99.200 -91.000 PHE 31 1.000 68.840 37.089 7.905 -99.200 -91.000 PHE 36 1.000 73.536 26.033 13.468 -99.200 -91.000 HIS 40 0.900 78.433 16.658 10.355 -99.200 -91.000 TRP 56 1.040 67.581 23.390 33.573 -99.200 -91.000 TRP6 56 1.020 69.391 23.287 35.100 -99.200 -91.000 TYR 61 0.840 75.610 16.176 23.629 -99.200 -91.000 TYR 63 0.840 78.189 15.880 35.256 -99.200 -91.000 TRP 74 1.040 70.014 29.960 23.431 -99.200 -91.000 TRP6 74 1.020 68.731 27.982 23.506 -99.200 -91.000 HIS 75 0.900 63.607 36.041 18.362 -99.200 -91.000 HIS 83 0.900 69.465 35.660 32.743 -99.200 -91.000 HIS 98 0.900 73.848 28.423 26.516 -99.200 -91.000 TRP 119 1.040 75.123 43.348 25.723 -99.200 -91.000 TRP6 119 1.020 77.182 43.747 26.796 -99.200 -91.000 PHE 122 1.000 72.656 36.195 29.628 -99.200 -91.000 HIS 143 0.900 90.472 31.279 19.045 -99.200 -91.000 PHE 146 1.000 83.020 26.175 20.971 -99.200 -91.000 HIS 152 0.900 91.286 21.761 33.756 -99.200 -91.000 TYR 158 0.840 74.582 35.736 25.851 -99.200 -91.000 PHE 163 1.000 67.699 40.720 13.079 -99.200 -91.000 HIS 188 0.900 103.731 14.814 34.182 -99.200 -91.000 PHE 245 1.000 87.742 1.908 44.557 -99.200 -91.000 HIS 249 0.900 87.900 -2.732 45.494 -99.200 -91.000 PHE 258 1.000 72.650 18.224 51.808 -99.200 -91.000 TRP 261 1.040 76.191 5.764 48.990 -99.200 -91.000 TRP6 261 1.020 77.189 3.840 48.066 -99.200 -91.000 PHE 273 1.000 97.201 11.966 54.211 -99.200 -91.000 TRP 284 1.040 73.943 23.221 49.841 -99.200 -91.000 TRP6 284 1.020 71.794 23.160 48.906 -99.200 -91.000 TYR 290 0.840 81.615 27.010 53.020 -99.200 -91.000 PHE 297 1.000 92.577 19.326 53.276 -99.200 -91.000 HIS 299 0.900 92.066 20.593 47.858 -99.200 -91.000 PHE 310 1.000 85.558 27.437 55.267 -99.200 -91.000 TYR 311 0.840 86.842 22.516 54.889 -99.200 -91.000 PHE 312 1.000 93.683 28.570 55.589 -99.200 -91.000 PHE 324 1.000 99.863 13.631 43.860 -99.200 -91.000 PHE 338 1.000 104.040 0.132 49.310 -99.200 -91.000 TYR 343 0.840 91.616 -5.245 48.331 -99.200 -91.000 PHE 349 1.000 89.344 -5.455 53.690 -99.200 -91.000 PHE 355 1.000 83.607 3.193 59.895 -99.200 -91.000 TRP 359 1.040 75.265 2.888 52.623 -99.200 -91.000 TRP6 359 1.020 73.694 4.582 53.127 -99.200 -91.000 TRP 362 1.040 69.339 3.090 57.437 -99.200 -91.000 TRP6 362 1.020 69.108 4.468 55.528 -99.200 -91.000 PHE 377 1.000 67.449 4.724 50.406 -99.200 -91.000 HIS 400 0.900 63.269 14.333 44.000 -99.200 -91.000 PHE 405 1.000 73.006 12.797 44.848 -99.200 -91.000 PHE 429 1.000 61.241 14.870 30.626 -99.200 -91.000 PHE 445 1.000 67.138 2.641 34.270 -99.200 -91.000 TYR 454 0.840 52.711 20.348 38.476 -99.200 -91.000 TYR 455 0.840 60.536 24.441 38.368 -99.200 -91.000 HIS 456 0.900 62.537 23.192 32.813 -99.200 -91.000 PHE 457 1.000 54.020 18.834 32.346 -99.200 -91.000 PHE 460 1.000 57.353 13.062 29.213 -99.200 -91.000 HIS 466 0.900 64.427 15.640 17.824 -99.200 -91.000 PHE 475 1.000 60.962 8.458 42.964 -99.200 -91.000 TYR 480 0.840 56.678 22.793 45.505 -99.200 -91.000 TRP 484 1.040 53.783 18.569 54.924 -99.200 -91.000 TRP6 484 1.020 54.259 16.965 56.593 -99.200 -91.000 HIS 489 0.900 61.996 19.182 63.850 -99.200 -91.000 PHE 491 1.000 59.140 28.424 60.265 -99.200 -91.000 TRP 496 1.040 53.721 30.391 51.007 -99.200 -91.000 TRP6 496 1.020 55.390 31.938 50.321 -99.200 -91.000 PHE 499 1.000 53.035 20.000 44.197 -99.200 -91.000 TRP 504 1.040 52.364 13.703 37.402 -99.200 -91.000 TRP6 504 1.020 53.250 15.457 36.078 -99.200 -91.000 PHE 511 1.000 53.446 16.413 25.936 -99.200 -91.000 TYR 514 0.840 54.389 1.958 29.281 -99.200 -91.000 TYR 578 0.840 64.893 52.643 61.885 -99.200 -91.000 HIS 585 0.900 61.697 62.074 66.630 -99.200 -91.000