============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. HIS 1 0.900 -10.134 93.116 38.040 -99.200 -91.000 HIS 24 0.900 -3.577 94.799 48.215 -99.200 -91.000 PHE 28 1.000 -8.968 82.320 42.837 -99.200 -91.000 PHE 33 1.000 -9.537 67.501 48.197 -99.200 -91.000 PHE 43 1.000 -14.644 54.798 60.182 -99.200 -91.000 TRP 52 1.040 -19.328 74.946 42.000 -99.200 -91.000 TRP6 52 1.020 -17.322 73.758 42.355 -99.200 -91.000 TRP 56 1.040 -17.070 77.144 46.833 -99.200 -91.000 TRP6 56 1.020 -18.446 75.319 47.431 -99.200 -91.000 TYR 61 0.840 -7.588 80.378 55.575 -99.200 -91.000 TYR 68 0.840 -4.514 64.723 71.635 -99.200 -91.000 PHE 73 1.000 3.865 72.356 77.206 -99.200 -91.000 PHE 76 1.000 5.183 77.629 74.736 -99.200 -91.000 TRP 82 1.040 3.210 73.538 65.889 -99.200 -91.000 TRP6 82 1.020 4.216 73.830 63.787 -99.200 -91.000 TYR 94 0.840 -14.448 72.172 51.803 -99.200 -91.000 TRP 98 1.040 -2.582 82.116 49.574 -99.200 -91.000 TRP6 98 1.020 -2.757 80.069 50.730 -99.200 -91.000 TRP 112 1.040 2.016 72.652 53.606 -99.200 -91.000 TRP6 112 1.020 4.256 72.090 54.071 -99.200 -91.000 TYR 114 0.840 -2.815 68.832 56.747 -99.200 -91.000 PHE 118 1.000 0.963 59.443 57.949 -99.200 -91.000 TYR 119 0.840 -1.351 63.306 66.582 -99.200 -91.000 TYR 128 0.840 1.332 74.207 57.882 -99.200 -91.000 TYR 132 0.840 3.591 86.559 54.438 -99.200 -91.000 TYR 135 0.840 4.721 90.268 46.594 -99.200 -91.000 TYR 146 0.840 -3.194 64.488 55.161 -99.200 -91.000 PHE 151 1.000 -12.956 60.987 62.690 -99.200 -91.000 PHE 153 1.000 -4.003 57.949 57.137 -99.200 -91.000 HIS 157 0.900 -6.151 43.761 53.010 -99.200 -91.000 TRP 177 1.040 -10.632 70.311 41.481 -99.200 -91.000 TRP6 177 1.020 -9.685 72.481 41.454 -99.200 -91.000 HIS 179 0.900 -3.093 66.009 35.378 -99.200 -91.000 PHE 184 1.000 -9.441 75.499 33.168 -99.200 -91.000 PHE 185 1.000 -7.828 78.063 39.930 -99.200 -91.000 PHE 195 1.000 5.934 73.039 49.511 -99.200 -91.000 HIS 207 0.900 0.437 60.678 47.302 -99.200 -91.000 PHE 217 1.000 4.385 63.066 42.429 -99.200 -91.000 TRP 231 1.040 7.883 58.262 62.166 -99.200 -91.000 TRP6 231 1.020 6.571 59.573 60.693 -99.200 -91.000 HIS 262 0.900 -24.719 50.383 62.047 -99.200 -91.000 TRP 277 1.040 -3.405 59.846 71.375 -99.200 -91.000 TRP6 277 1.020 -1.312 59.923 70.289 -99.200 -91.000 PHE 282 1.000 4.774 49.640 70.163 -99.200 -91.000 PHE 286 1.000 8.771 60.466 65.727 -99.200 -91.000 PHE 288 1.000 3.021 59.652 65.357 -99.200 -91.000 PHE 290 1.000 -6.878 54.222 64.578 -99.200 -91.000 PHE 298 1.000 -1.402 55.132 48.240 -99.200 -91.000 PHE 299 1.000 2.097 52.356 50.451 -99.200 -91.000 PHE 312 1.000 12.721 54.524 43.195 -99.200 -91.000 PHE 328 1.000 6.656 68.978 69.617 -99.200 -91.000 PHE 329 1.000 8.451 63.772 67.643 -99.200 -91.000 TYR 332 0.840 4.072 68.126 73.377 -99.200 -91.000 PHE 337 1.000 13.878 64.569 77.848 -99.200 -91.000 PHE 350 1.000 20.668 57.225 78.210 -99.200 -91.000 HIS 360 0.900 11.623 48.893 67.112 -99.200 -91.000 TYR 373 0.840 22.676 57.116 69.704 -99.200 -91.000 TRP 376 1.040 30.015 53.591 77.688 -99.200 -91.000 TRP6 376 1.020 28.276 52.689 79.011 -99.200 -91.000 HIS 396 0.900 14.048 53.783 65.734 -99.200 -91.000 HIS 404 0.900 17.572 51.750 53.729 -99.200 -91.000 PHE 405 1.000 12.883 58.128 49.687 -99.200 -91.000 TYR 409 0.840 14.326 58.897 44.237 -99.200 -91.000 PHE 412 1.000 17.298 51.664 40.751 -99.200 -91.000 TYR 417 0.840 19.954 69.153 43.432 -99.200 -91.000 TYR 419 0.840 16.459 70.540 54.022 -99.200 -91.000 PHE 420 1.000 22.403 68.944 60.261 -99.200 -91.000 PHE 421 1.000 16.404 75.369 59.573 -99.200 -91.000 HIS 423 0.900 19.206 80.781 62.396 -99.200 -91.000 TRP 430 1.040 8.439 75.190 71.211 -99.200 -91.000 TRP6 430 1.020 7.140 73.889 72.705 -99.200 -91.000 TRP 433 1.040 15.112 71.724 77.402 -99.200 -91.000 TRP6 433 1.020 14.106 69.777 76.506 -99.200 -91.000 HIS 438 0.900 9.698 66.767 63.253 -99.200 -91.000 TYR 440 0.840 9.076 75.344 65.901 -99.200 -91.000 PHE 444 1.000 14.026 80.658 59.522 -99.200 -91.000 PHE 446 1.000 4.285 77.172 53.543 -99.200 -91.000 TYR 456 0.840 10.994 84.882 62.424 -99.200 -91.000 HIS 469 0.900 15.539 82.306 43.744 -99.200 -91.000 TYR 470 0.840 19.544 77.484 48.341 -99.200 -91.000 TRP 471 1.040 11.761 74.262 50.077 -99.200 -91.000 TRP6 471 1.020 13.908 73.830 50.985 -99.200 -91.000 PHE 474 1.000 13.755 70.075 43.569 -99.200 -91.000 HIS 484 0.900 27.207 82.261 34.754 -99.200 -91.000 TRP 490 1.040 21.749 71.687 47.947 -99.200 -91.000 TRP6 490 1.020 19.669 72.449 48.774 -99.200 -91.000 PHE 493 1.000 23.387 61.613 49.213 -99.200 -91.000 PHE 500 1.000 25.573 66.858 55.106 -99.200 -91.000 HIS 511 0.900 29.310 70.408 56.753 -99.200 -91.000 PHE 521 1.000 23.008 50.740 67.051 -99.200 -91.000 TRP 522 1.040 19.971 54.461 65.032 -99.200 -91.000 TRP6 522 1.020 18.564 53.561 66.697 -99.200 -91.000 PHE 525 1.000 25.350 45.343 65.749 -99.200 -91.000