============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. TYR 3 0.840 118.956 68.763 39.322 -99.200 -91.000 HIS 7 0.900 114.484 71.851 27.846 -99.200 -91.000 PHE 10 1.000 113.131 66.063 20.357 -99.200 -91.000 PHE 14 1.000 115.904 61.851 14.664 -99.200 -91.000 TRP 17 1.040 112.438 61.720 22.900 -99.200 -91.000 TRP6 17 1.020 110.317 61.014 23.705 -99.200 -91.000 TYR 25 0.840 111.101 58.603 8.596 -99.200 -91.000 TYR 53 0.840 110.799 53.294 22.168 -99.200 -91.000 PHE 58 1.000 123.138 56.140 30.303 -99.200 -91.000 TYR 59 0.840 119.473 60.762 30.710 -99.200 -91.000 TYR 66 0.840 112.489 61.504 38.299 -99.200 -91.000 TYR 68 0.840 107.930 61.385 33.756 -99.200 -91.000 PHE 71 1.000 105.357 73.638 26.151 -99.200 -91.000 HIS 74 0.900 95.746 68.262 16.204 -99.200 -91.000 PHE 82 1.000 98.977 65.308 20.840 -99.200 -91.000 TYR 88 0.840 107.238 50.344 36.606 -99.200 -91.000 TRP 111 1.040 104.355 74.635 18.818 -99.200 -91.000 TRP6 111 1.020 105.292 72.468 18.938 -99.200 -91.000 TYR 118 0.840 104.301 56.876 37.143 -99.200 -91.000 PHE 139 1.000 102.704 62.572 18.030 -99.200 -91.000 PHE 141 1.000 108.320 63.995 20.484 -99.200 -91.000 TYR 159 0.840 146.824 55.403 29.956 -99.200 -91.000 TYR 162 0.840 151.411 58.457 26.043 -99.200 -91.000 PHE 163 1.000 146.688 54.211 25.017 -99.200 -91.000 PHE 187 1.000 136.288 53.251 31.433 -99.200 -91.000 PHE 225 1.000 126.351 58.664 29.381 -99.200 -91.000 HIS 236 0.900 131.597 44.713 18.140 -99.200 -91.000 TRP 240 1.040 130.781 38.232 15.027 -99.200 -91.000 TRP6 240 1.020 129.656 38.492 17.098 -99.200 -91.000 HIS 241 0.900 131.471 34.090 13.512 -99.200 -91.000 TRP 247 1.040 115.499 38.307 9.474 -99.200 -91.000 TRP6 247 1.020 116.029 40.323 8.355 -99.200 -91.000 PHE 248 1.000 121.717 41.299 6.050 -99.200 -91.000 PHE 249 1.000 123.619 36.128 6.510 -99.200 -91.000 PHE 253 1.000 114.616 40.559 2.363 -99.200 -91.000 TRP 259 1.040 121.753 28.738 2.783 -99.200 -91.000 TRP6 259 1.020 122.325 30.017 4.692 -99.200 -91.000 TYR 272 0.840 123.554 46.349 8.785 -99.200 -91.000 PHE 277 1.000 129.349 53.759 8.251 -99.200 -91.000 TYR 284 0.840 121.253 59.754 18.521 -99.200 -91.000 TYR 290 0.840 137.022 56.154 18.800 -99.200 -91.000 TYR 292 0.840 130.056 50.873 12.532 -99.200 -91.000 TYR 308 0.840 146.311 22.655 3.445 -99.200 -91.000 TYR 309 0.840 139.362 24.498 3.248 -99.200 -91.000 TYR 317 0.840 122.236 31.685 11.618 -99.200 -91.000 TRP 324 1.040 128.403 37.659 6.853 -99.200 -91.000 TRP6 324 1.020 127.469 39.215 5.334 -99.200 -91.000 TYR 328 0.840 129.355 37.414 -0.392 -99.200 -91.000 PHE 333 1.000 132.846 37.224 4.573 -99.200 -91.000 PHE 338 1.000 137.464 46.424 6.340 -99.200 -91.000 TYR 340 0.840 129.329 47.032 -1.050 -99.200 -91.000 TYR 344 0.840 127.233 53.836 0.771 -99.200 -91.000 TYR 352 0.840 140.624 50.433 13.962 -99.200 -91.000 TYR 353 0.840 139.470 41.058 10.350 -99.200 -91.000 TYR 356 0.840 137.853 34.668 18.553 -99.200 -91.000 TYR 359 0.840 146.164 36.626 21.986 -99.200 -91.000 TRP 360 1.040 146.920 29.707 18.020 -99.200 -91.000 TRP6 360 1.020 144.771 28.703 17.918 -99.200 -91.000 HIS 362 0.900 145.807 29.104 13.469 -99.200 -91.000 TYR 375 0.840 148.015 50.839 5.649 -99.200 -91.000 HIS 388 0.900 137.257 39.371 24.391 -99.200 -91.000 PHE 396 1.000 146.148 30.532 22.428 -99.200 -91.000 TYR 402 0.840 148.164 42.133 23.761 -99.200 -91.000 TYR 409 0.840 147.744 42.023 14.181 -99.200 -91.000 PHE 430 1.000 146.275 32.546 35.355 -99.200 -91.000 TYR 439 0.840 143.033 44.743 32.866 -99.200 -91.000 PHE 443 1.000 145.282 50.272 29.699 -99.200 -91.000 TRP 464 1.040 133.148 42.873 25.290 -99.200 -91.000 TRP6 464 1.020 132.828 44.423 23.515 -99.200 -91.000 TRP 472 1.040 132.812 38.546 27.030 -99.200 -91.000 TRP6 472 1.020 133.080 36.938 25.309 -99.200 -91.000 PHE 482 1.000 136.927 51.338 37.880 -99.200 -91.000 TYR 492 0.840 141.370 53.355 38.175 -99.200 -91.000 TRP 504 1.040 148.487 62.127 34.332 -99.200 -91.000 TRP6 504 1.020 147.694 62.322 36.550 -99.200 -91.000