============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 18 1.000 115.740 133.438 36.263 -99.200 -91.000 PHE 25 1.000 126.139 133.833 19.324 -99.200 -91.000 TYR 30 0.840 138.979 125.894 22.023 -99.200 -91.000 PHE 40 1.000 148.739 110.748 22.455 -99.200 -91.000 TRP 49 1.040 133.097 129.508 9.472 -99.200 -91.000 TRP6 49 1.020 134.032 129.456 11.646 -99.200 -91.000 TRP 53 1.040 130.004 126.218 13.811 -99.200 -91.000 TRP6 53 1.020 131.561 124.635 13.007 -99.200 -91.000 TYR 58 0.840 125.526 122.865 26.204 -99.200 -91.000 PHE 70 1.000 128.104 105.179 43.924 -99.200 -91.000 PHE 73 1.000 123.178 108.807 43.978 -99.200 -91.000 HIS 74 0.900 120.790 114.448 39.298 -99.200 -91.000 TRP 79 1.040 128.993 115.469 39.780 -99.200 -91.000 TRP6 79 1.020 129.129 117.838 39.783 -99.200 -91.000 TYR 91 0.840 133.708 121.636 18.243 -99.200 -91.000 TRP 95 1.040 124.842 130.418 27.906 -99.200 -91.000 TRP6 95 1.020 126.560 128.885 28.449 -99.200 -91.000 TRP 109 1.040 132.778 126.180 34.563 -99.200 -91.000 TRP6 109 1.020 132.998 126.504 36.891 -99.200 -91.000 TYR 111 0.840 135.625 120.603 31.379 -99.200 -91.000 PHE 115 1.000 144.242 119.189 35.943 -99.200 -91.000 HIS 123 0.900 120.434 121.268 35.002 -99.200 -91.000 TYR 125 0.840 130.316 122.394 35.049 -99.200 -91.000 PHE 129 1.000 119.203 129.736 35.419 -99.200 -91.000 TYR 143 0.840 139.964 121.156 30.551 -99.200 -91.000 PHE 150 1.000 146.157 117.906 31.164 -99.200 -91.000 PHE 166 1.000 150.843 125.106 25.888 -99.200 -91.000 TRP 174 1.040 137.054 132.066 19.472 -99.200 -91.000 TRP6 174 1.020 135.141 133.010 20.496 -99.200 -91.000 PHE 182 1.000 130.439 136.326 19.726 -99.200 -91.000 PHE 192 1.000 132.952 131.180 36.488 -99.200 -91.000 HIS 204 0.900 145.193 128.932 31.983 -99.200 -91.000 HIS 211 0.900 150.798 139.366 32.879 -99.200 -91.000 PHE 214 1.000 144.482 135.137 33.962 -99.200 -91.000 PHE 224 1.000 150.973 125.947 42.304 -99.200 -91.000 TRP 228 1.040 143.866 117.164 44.152 -99.200 -91.000 TRP6 228 1.020 143.270 118.629 42.379 -99.200 -91.000 TYR 234 0.840 162.002 108.979 38.894 -99.200 -91.000 PHE 275 1.000 143.601 98.535 33.939 -99.200 -91.000 TYR 279 0.840 146.545 100.048 46.207 -99.200 -91.000 PHE 287 1.000 148.596 109.195 31.329 -99.200 -91.000 PHE 295 1.000 149.816 126.548 31.003 -99.200 -91.000 PHE 309 1.000 152.267 135.255 42.676 -99.200 -91.000 PHE 326 1.000 137.159 113.252 46.082 -99.200 -91.000 TYR 329 0.840 133.035 107.642 43.645 -99.200 -91.000 PHE 334 1.000 133.855 105.869 55.137 -99.200 -91.000 PHE 347 1.000 141.079 107.473 60.567 -99.200 -91.000 PHE 354 1.000 140.476 108.238 50.456 -99.200 -91.000 PHE 355 1.000 146.698 110.258 53.159 -99.200 -91.000 PHE 361 1.000 156.492 109.037 62.301 -99.200 -91.000 PHE 368 1.000 149.428 111.945 68.818 -99.200 -91.000 HIS 369 0.900 146.890 117.236 63.527 -99.200 -91.000 TYR 370 0.840 142.928 115.133 60.484 -99.200 -91.000 TRP 373 1.040 138.206 109.533 69.032 -99.200 -91.000 TRP6 373 1.020 138.139 110.386 66.833 -99.200 -91.000 TYR 380 0.840 138.116 105.682 65.110 -99.200 -91.000 TYR 391 0.840 147.455 114.701 51.239 -99.200 -91.000 PHE 393 1.000 139.775 118.390 46.905 -99.200 -91.000 PHE 400 1.000 146.954 130.077 44.571 -99.200 -91.000 PHE 404 1.000 147.945 135.705 43.634 -99.200 -91.000 TRP 407 1.040 155.164 137.177 46.600 -99.200 -91.000 TRP6 407 1.020 157.325 138.059 46.186 -99.200 -91.000 PHE 412 1.000 138.577 140.530 48.267 -99.200 -91.000 PHE 413 1.000 140.061 130.252 51.760 -99.200 -91.000 TYR 414 0.840 134.239 130.230 48.292 -99.200 -91.000 TYR 415 0.840 134.383 126.147 56.124 -99.200 -91.000 PHE 416 1.000 128.259 126.521 49.293 -99.200 -91.000 HIS 418 0.900 122.257 125.719 51.909 -99.200 -91.000 TRP 425 1.040 126.213 112.652 46.043 -99.200 -91.000 TRP6 425 1.020 127.268 110.609 45.524 -99.200 -91.000 TRP 428 1.040 127.180 109.206 55.048 -99.200 -91.000 TRP6 428 1.020 129.439 109.351 54.347 -99.200 -91.000 HIS 433 0.900 135.604 118.382 44.961 -99.200 -91.000 TYR 435 0.840 126.889 117.912 44.789 -99.200 -91.000 PHE 439 1.000 123.099 126.805 46.649 -99.200 -91.000 PHE 441 1.000 128.364 128.021 36.212 -99.200 -91.000 TYR 450 0.840 118.202 124.407 43.719 -99.200 -91.000 TRP 465 1.040 131.706 133.349 42.277 -99.200 -91.000 TRP6 465 1.020 131.782 133.236 44.644 -99.200 -91.000 PHE 468 1.000 137.604 138.545 42.344 -99.200 -91.000 TYR 471 0.840 131.902 146.952 39.506 -99.200 -91.000 TRP 484 1.040 135.010 137.831 51.224 -99.200 -91.000 TRP6 484 1.020 134.079 136.457 49.529 -99.200 -91.000 PHE 487 1.000 143.830 134.319 53.862 -99.200 -91.000 TYR 494 0.840 137.219 131.365 57.720 -99.200 -91.000 PHE 515 1.000 149.509 115.646 60.138 -99.200 -91.000 TRP 516 1.040 146.495 117.507 56.577 -99.200 -91.000 TRP6 516 1.020 147.058 115.290 55.997 -99.200 -91.000 PHE 519 1.000 155.162 115.233 60.959 -99.200 -91.000 PHE 520 1.000 151.354 113.278 54.786 -99.200 -91.000