============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 10 1.000 135.865 14.184 80.747 -99.200 -91.000 TYR 11 0.840 135.020 16.188 71.589 -99.200 -91.000 PHE 19 1.000 130.932 22.470 73.957 -99.200 -91.000 PHE 21 1.000 119.526 24.035 77.056 -99.200 -91.000 PHE 25 1.000 126.462 10.480 68.415 -99.200 -91.000 HIS 26 0.900 126.752 16.883 59.944 -99.200 -91.000 HIS 30 0.900 134.858 13.280 52.064 -99.200 -91.000 PHE 54 1.000 131.352 26.424 70.386 -99.200 -91.000 TRP 58 1.040 136.536 9.497 67.442 -99.200 -91.000 TRP6 58 1.020 136.074 9.639 69.754 -99.200 -91.000 PHE 70 1.000 124.705 28.592 62.178 -99.200 -91.000 PHE 87 1.000 114.339 43.836 68.035 -99.200 -91.000 TRP 100 1.040 117.675 14.385 56.934 -99.200 -91.000 TRP6 100 1.020 117.695 15.383 54.795 -99.200 -91.000 TRP 110 1.040 113.883 31.236 74.837 -99.200 -91.000 TRP6 110 1.020 115.680 29.802 75.329 -99.200 -91.000 HIS 112 0.900 112.338 38.282 72.541 -99.200 -91.000 TRP 113 1.040 108.613 39.388 63.789 -99.200 -91.000 TRP6 113 1.020 109.834 39.789 61.806 -99.200 -91.000 PHE 131 1.000 120.252 31.826 63.304 -99.200 -91.000 TYR 143 0.840 110.513 26.850 58.629 -99.200 -91.000 TYR 155 0.840 98.243 39.074 66.434 -99.200 -91.000 PHE 160 1.000 94.556 38.935 72.771 -99.200 -91.000 TRP 162 1.040 93.760 31.228 63.468 -99.200 -91.000 TRP6 162 1.020 94.302 28.970 62.983 -99.200 -91.000 TYR 166 0.840 102.442 35.878 72.465 -99.200 -91.000 PHE 171 1.000 111.016 24.929 74.864 -99.200 -91.000 TYR 189 0.840 98.305 28.259 66.491 -99.200 -91.000 TYR 190 0.840 97.846 35.239 74.894 -99.200 -91.000 PHE 191 1.000 102.487 32.440 76.287 -99.200 -91.000 PHE 204 1.000 119.930 24.775 53.475 -99.200 -91.000 TYR 207 0.840 117.808 32.951 54.464 -99.200 -91.000 TRP 214 1.040 111.501 32.778 53.693 -99.200 -91.000 TRP6 214 1.020 112.684 33.439 55.620 -99.200 -91.000 HIS 215 0.900 104.244 33.962 51.445 -99.200 -91.000 PHE 223 1.000 95.193 22.021 61.728 -99.200 -91.000 TYR 230 0.840 94.580 20.137 72.999 -99.200 -91.000 PHE 231 1.000 92.146 27.825 76.476 -99.200 -91.000 TYR 234 0.840 103.959 26.179 78.748 -99.200 -91.000 TRP 235 1.040 100.236 19.403 71.194 -99.200 -91.000 TRP6 235 1.020 100.515 19.739 68.877 -99.200 -91.000 TYR 237 0.840 109.183 21.964 78.120 -99.200 -91.000 PHE 244 1.000 104.854 5.350 67.676 -99.200 -91.000 TYR 253 0.840 105.136 14.809 61.862 -99.200 -91.000 TRP 260 1.040 96.321 18.495 76.732 -99.200 -91.000 TRP6 260 1.020 94.914 16.798 77.589 -99.200 -91.000 TRP 262 1.040 92.807 23.667 84.112 -99.200 -91.000 TRP6 262 1.020 91.302 22.758 82.533 -99.200 -91.000 TYR 273 0.840 97.800 15.186 55.236 -99.200 -91.000 TYR 274 0.840 101.031 19.437 61.990 -99.200 -91.000 HIS 278 0.900 96.167 6.104 72.347 -99.200 -91.000 TYR 288 0.840 107.014 20.737 82.792 -99.200 -91.000 PHE 289 1.000 102.811 11.161 80.441 -99.200 -91.000 HIS 291 0.900 112.097 17.771 80.478 -99.200 -91.000 HIS 304 0.900 109.967 3.184 64.989 -99.200 -91.000 TYR 313 0.840 105.013 9.422 89.833 -99.200 -91.000 TYR 329 0.840 104.599 7.459 83.316 -99.200 -91.000 PHE 331 1.000 102.721 4.776 77.551 -99.200 -91.000 HIS 338 0.900 94.120 -4.673 67.893 -99.200 -91.000 TYR 353 0.840 113.925 17.888 96.205 -99.200 -91.000 PHE 356 1.000 114.693 7.083 85.843 -99.200 -91.000 TYR 371 0.840 115.195 -8.960 72.335 -99.200 -91.000 TYR 380 0.840 119.934 19.065 88.465 -99.200 -91.000 PHE 392 1.000 116.716 1.749 83.006 -99.200 -91.000 PHE 411 1.000 131.460 16.680 82.898 -99.200 -91.000 PHE 417 1.000 126.819 12.555 83.397 -99.200 -91.000 PHE 419 1.000 118.483 20.240 80.144 -99.200 -91.000 TYR 432 0.840 130.418 -4.110 70.006 -99.200 -91.000 TYR 440 0.840 122.223 23.196 81.586 -99.200 -91.000 TYR 448 0.840 130.159 8.276 79.688 -99.200 -91.000