============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. TRP 10 1.040 76.649 65.978 -15.133 -99.200 -91.000 TRP6 10 1.020 75.833 67.993 -14.204 -99.200 -91.000 PHE 15 1.000 67.134 60.063 -5.547 -99.200 -91.000 TYR 27 0.840 44.498 57.435 -2.684 -99.200 -91.000 TRP 43 1.040 82.203 57.075 -6.706 -99.200 -91.000 TRP6 43 1.020 80.534 55.886 -5.517 -99.200 -91.000 TRP 46 1.040 86.291 62.447 -14.228 -99.200 -91.000 TRP6 46 1.020 85.944 61.001 -16.080 -99.200 -91.000 TRP 64 1.040 76.153 52.503 0.007 -99.200 -91.000 TRP6 64 1.020 78.295 52.781 -1.001 -99.200 -91.000 PHE 77 1.000 72.174 56.827 -0.348 -99.200 -91.000 TYR 85 0.840 68.628 64.904 3.789 -99.200 -91.000 HIS 114 0.900 59.355 67.589 -0.729 -99.200 -91.000 TYR 129 0.840 42.893 92.355 8.623 -99.200 -91.000 TYR 140 0.840 34.769 74.255 3.685 -99.200 -91.000 PHE 141 1.000 42.567 75.543 -3.566 -99.200 -91.000 TRP 144 1.040 35.194 72.612 -8.084 -99.200 -91.000 TRP6 144 1.020 34.777 71.472 -6.026 -99.200 -91.000 TYR 147 0.840 41.042 71.229 -13.704 -99.200 -91.000 PHE 151 1.000 41.827 81.857 -5.317 -99.200 -91.000 HIS 163 0.900 40.843 76.214 12.021 -99.200 -91.000 TYR 166 0.840 42.069 69.741 -1.619 -99.200 -91.000 PHE 168 1.000 33.287 69.610 -0.416 -99.200 -91.000 PHE 188 1.000 29.022 56.441 -10.433 -99.200 -91.000 PHE 201 1.000 30.109 52.425 1.985 -99.200 -91.000 HIS 206 0.900 35.336 63.684 -7.635 -99.200 -91.000 PHE 209 1.000 46.858 67.291 -14.682 -99.200 -91.000 TRP 222 1.040 62.025 66.354 -15.791 -99.200 -91.000 TRP6 222 1.020 62.251 64.077 -15.164 -99.200 -91.000 TYR 226 0.840 55.219 64.216 -2.534 -99.200 -91.000 PHE 230 1.000 46.211 66.177 -1.713 -99.200 -91.000 HIS 240 0.900 51.494 81.392 5.842 -99.200 -91.000 TRP 252 1.040 23.951 69.389 -3.339 -99.200 -91.000 TRP6 252 1.020 22.302 69.654 -1.608 -99.200 -91.000 PHE 258 1.000 30.109 61.516 5.342 -99.200 -91.000 PHE 259 1.000 22.365 60.518 3.738 -99.200 -91.000 PHE 260 1.000 24.430 53.464 1.403 -99.200 -91.000 PHE 270 1.000 34.825 58.136 6.541 -99.200 -91.000 PHE 277 1.000 43.477 61.850 2.355 -99.200 -91.000 TRP 281 1.040 47.641 62.007 0.799 -99.200 -91.000 TRP6 281 1.020 49.343 62.207 -0.863 -99.200 -91.000 PHE 283 1.000 48.770 68.173 2.229 -99.200 -91.000 PHE 284 1.000 44.863 67.229 3.443 -99.200 -91.000 TRP 291 1.040 25.636 62.634 6.455 -99.200 -91.000 TRP6 291 1.020 25.509 61.088 8.253 -99.200 -91.000 PHE 293 1.000 22.163 69.435 4.505 -99.200 -91.000 TYR 312 0.840 27.376 64.648 12.989 -99.200 -91.000 TYR 334 0.840 47.116 64.477 13.548 -99.200 -91.000 TYR 352 0.840 24.825 69.037 15.243 -99.200 -91.000 HIS 361 0.900 37.516 74.943 15.995 -99.200 -91.000 PHE 363 1.000 34.959 74.772 10.412 -99.200 -91.000 TYR 367 0.840 27.499 78.674 3.911 -99.200 -91.000 PHE 369 1.000 20.445 80.963 6.701 -99.200 -91.000 TYR 370 0.840 14.623 82.494 2.472 -99.200 -91.000 PHE 373 1.000 17.785 77.110 -2.461 -99.200 -91.000 HIS 380 0.900 17.905 90.069 3.368 -99.200 -91.000 TRP 389 1.040 10.556 91.164 4.087 -99.200 -91.000 TRP6 389 1.020 12.626 92.273 3.752 -99.200 -91.000 TYR 395 0.840 14.792 77.243 6.884 -99.200 -91.000 TYR 421 0.840 27.683 81.197 -1.817 -99.200 -91.000 TRP 425 1.040 15.293 83.870 -6.357 -99.200 -91.000 TRP6 425 1.020 16.115 84.931 -4.391 -99.200 -91.000 TYR 431 0.840 9.109 94.578 -6.740 -99.200 -91.000 PHE 437 1.000 15.481 90.078 -0.549 -99.200 -91.000 TRP 449 1.040 32.672 80.514 -11.421 -99.200 -91.000 TRP6 449 1.020 34.294 80.789 -13.131 -99.200 -91.000 TYR 456 0.840 32.110 90.806 -2.295 -99.200 -91.000 PHE 463 1.000 26.111 91.469 -11.635 -99.200 -91.000 TRP 468 1.040 23.114 95.743 -11.612 -99.200 -91.000 TRP6 468 1.020 22.064 93.733 -10.935 -99.200 -91.000 TYR 470 0.840 24.756 97.872 -0.905 -99.200 -91.000 TYR 472 0.840 23.984 96.038 5.982 -99.200 -91.000 TYR 480 0.840 17.678 94.314 -0.666 -99.200 -91.000 PHE 482 1.000 14.514 94.522 -7.932 -99.200 -91.000 PHE 492 1.000 25.676 91.559 -2.159 -99.200 -91.000 TYR 504 0.840 25.193 86.181 16.736 -99.200 -91.000 PHE 514 1.000 31.911 77.859 7.860 -99.200 -91.000 TRP 516 1.040 31.311 77.180 -1.013 -99.200 -91.000 TRP6 516 1.020 32.424 75.058 -0.909 -99.200 -91.000