============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 88 rings ring int. center anis. iso. PHE 5 1.000 77.947 9.061 -5.076 -99.200 -91.000 PHE 29 1.000 102.576 24.083 -2.448 -99.200 -91.000 TYR 47 0.840 81.788 30.620 -2.707 -99.200 -91.000 TYR 48 0.840 92.728 31.146 -2.604 -99.200 -91.000 TYR 49 0.840 87.472 36.184 0.357 -99.200 -91.000 TRP 51 1.040 82.835 32.271 4.964 -99.200 -91.000 TRP6 51 1.020 83.617 32.461 2.745 -99.200 -91.000 PHE 59 1.000 91.255 21.072 10.000 -99.200 -91.000 PHE 66 1.000 94.061 12.461 15.402 -99.200 -91.000 TYR 70 0.840 98.169 9.223 15.685 -99.200 -91.000 TYR 81 0.840 90.453 24.364 12.673 -99.200 -91.000 PHE 109 1.000 89.052 36.110 10.604 -99.200 -91.000 PHE 116 1.000 85.793 40.546 3.068 -99.200 -91.000 TRP 120 1.040 80.707 38.331 4.452 -99.200 -91.000 TRP6 120 1.020 80.811 37.998 2.105 -99.200 -91.000 TYR 138 0.840 93.999 17.073 18.390 -99.200 -91.000 TRP 141 1.040 92.957 11.282 19.781 -99.200 -91.000 TRP6 141 1.020 95.284 11.680 19.985 -99.200 -91.000 TYR 147 0.840 99.813 13.075 24.141 -99.200 -91.000 TRP 156 1.040 90.436 26.595 29.448 -99.200 -91.000 TRP6 156 1.020 88.220 25.810 29.178 -99.200 -91.000 TYR 165 0.840 80.953 36.072 19.751 -99.200 -91.000 TYR 169 0.840 79.541 39.627 22.255 -99.200 -91.000 TRP 170 1.040 72.673 33.386 24.912 -99.200 -91.000 TRP6 170 1.020 70.357 33.000 24.594 -99.200 -91.000 PHE 175 1.000 73.798 40.080 8.158 -99.200 -91.000 TRP 178 1.040 71.558 29.261 3.944 -99.200 -91.000 TRP6 178 1.020 73.190 27.545 3.736 -99.200 -91.000 PHE 186 1.000 66.253 24.760 14.623 -99.200 -91.000 PHE 187 1.000 74.715 25.531 11.304 -99.200 -91.000 HIS 193 0.900 71.680 23.259 24.467 -99.200 -91.000 TYR 213 0.840 82.120 28.496 29.609 -99.200 -91.000 PHE 223 1.000 65.775 32.842 20.749 -99.200 -91.000 PHE 227 1.000 65.235 29.946 16.242 -99.200 -91.000 TRP 228 1.040 57.068 22.935 16.487 -99.200 -91.000 TRP6 228 1.020 57.763 21.556 14.698 -99.200 -91.000 TYR 234 0.840 57.307 25.893 8.520 -99.200 -91.000 HIS 258 0.900 76.615 19.665 10.417 -99.200 -91.000 PHE 260 1.000 73.083 10.849 15.230 -99.200 -91.000 PHE 271 1.000 64.710 20.105 14.153 -99.200 -91.000 PHE 289 1.000 64.508 23.225 -1.443 -99.200 -91.000 TYR 293 0.840 65.454 23.254 -6.847 -99.200 -91.000 TYR 310 0.840 67.081 30.910 0.753 -99.200 -91.000 TYR 315 0.840 75.177 32.537 -4.447 -99.200 -91.000 TYR 316 0.840 76.576 31.548 -9.054 -99.200 -91.000 TRP 321 1.040 73.224 25.426 -2.725 -99.200 -91.000 TRP6 321 1.020 74.803 26.553 -1.393 -99.200 -91.000 TYR 322 0.840 76.792 18.506 -6.325 -99.200 -91.000 PHE 326 1.000 76.287 14.349 -1.207 -99.200 -91.000 TYR 333 0.840 71.964 7.109 4.737 -99.200 -91.000 TYR 337 0.840 73.892 4.503 15.503 -99.200 -91.000 TRP 339 1.040 63.543 5.447 14.079 -99.200 -91.000 TRP6 339 1.020 63.164 6.088 11.841 -99.200 -91.000 PHE 354 1.000 59.911 10.979 7.620 -99.200 -91.000 PHE 355 1.000 57.791 8.002 10.965 -99.200 -91.000 TYR 367 0.840 53.584 1.347 14.568 -99.200 -91.000 PHE 374 1.000 61.941 -1.487 13.594 -99.200 -91.000 TYR 384 0.840 62.271 10.210 1.234 -99.200 -91.000 PHE 388 1.000 66.111 12.943 0.119 -99.200 -91.000 TYR 395 0.840 71.105 15.604 -11.564 -99.200 -91.000 PHE 406 1.000 72.320 18.830 -7.541 -99.200 -91.000 HIS 418 0.900 87.664 20.339 -7.183 -99.200 -91.000 TRP 421 1.040 79.115 22.467 4.621 -99.200 -91.000 TRP6 421 1.020 78.145 24.538 5.210 -99.200 -91.000 TYR 423 0.840 85.207 17.801 -2.728 -99.200 -91.000 PHE 426 1.000 80.703 10.699 -0.664 -99.200 -91.000 TRP 441 1.040 75.924 16.907 21.163 -99.200 -91.000 TRP6 441 1.020 74.614 18.477 22.362 -99.200 -91.000 TYR 462 0.840 85.506 37.780 25.348 -99.200 -91.000 PHE 470 1.000 98.359 21.555 19.353 -99.200 -91.000 TYR 486 0.840 95.033 11.605 2.632 -99.200 -91.000 PHE 501 1.000 101.136 37.037 -10.802 -99.200 -91.000 HIS 502 0.900 93.339 37.433 -3.945 -99.200 -91.000 PHE 509 1.000 86.516 57.369 -16.116 -99.200 -91.000 TRP 525 1.040 111.314 43.555 -14.977 -99.200 -91.000 TRP6 525 1.020 109.981 43.778 -13.034 -99.200 -91.000 TYR 538 0.840 87.806 49.088 -6.699 -99.200 -91.000 HIS 542 0.900 88.324 42.097 -0.537 -99.200 -91.000 TRP 545 1.040 91.798 45.530 -9.487 -99.200 -91.000 TRP6 545 1.020 91.344 46.283 -11.685 -99.200 -91.000 TYR 559 0.840 104.679 39.271 -8.345 -99.200 -91.000 TYR 561 0.840 100.219 42.464 -8.267 -99.200 -91.000 TRP 572 1.040 106.544 51.192 -13.310 -99.200 -91.000 TRP6 572 1.020 107.037 48.922 -13.765 -99.200 -91.000 HIS 578 0.900 104.825 42.142 -4.896 -99.200 -91.000 TYR 580 0.840 104.534 32.276 -6.128 -99.200 -91.000 TRP 597 1.040 99.706 50.144 -5.033 -99.200 -91.000 TRP6 597 1.020 100.020 49.699 -7.335 -99.200 -91.000