============================================================================= 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 11 1.000 -0.018 19.071 144.094 -99.200 -91.000 HIS 14 0.900 5.276 12.589 145.022 -99.200 -91.000 HIS 21 0.900 3.081 23.809 143.182 -99.200 -91.000 HIS 26 0.900 8.240 29.402 142.863 -99.200 -91.000 HIS 33 0.900 8.386 26.464 134.027 -99.200 -91.000 HIS 35 0.900 10.703 17.843 140.313 -99.200 -91.000 HIS 40 0.900 7.685 9.054 139.971 -99.200 -91.000 HIS 66 0.900 11.692 34.462 140.050 -99.200 -91.000 PHE 70 1.000 21.688 33.008 135.840 -99.200 -91.000 PHE 73 1.000 25.097 33.086 141.829 -99.200 -91.000 HIS 78 0.900 36.030 41.175 135.660 -99.200 -91.000 HIS 81 0.900 43.169 42.691 143.761 -99.200 -91.000 PHE 96 1.000 47.676 30.191 157.321 -99.200 -91.000 HIS 103 0.900 44.930 22.277 158.428 -99.200 -91.000 PHE 105 1.000 42.916 25.802 155.273 -99.200 -91.000 PHE 107 1.000 51.419 20.552 151.227 -99.200 -91.000 HIS 109 0.900 43.246 30.237 153.700 -99.200 -91.000 HIS 115 0.900 28.538 34.010 147.296 -99.200 -91.000 PHE 117 1.000 35.061 32.916 138.643 -99.200 -91.000 HIS 122 0.900 36.084 21.480 147.153 -99.200 -91.000 PHE 123 1.000 34.921 19.950 141.883 -99.200 -91.000 TYR 129 0.840 38.971 17.374 145.013 -99.200 -91.000 PHE 133 1.000 39.110 16.794 139.909 -99.200 -91.000 PHE 135 1.000 39.455 27.476 136.475 -99.200 -91.000 TRP 138 1.040 47.824 28.620 133.225 -99.200 -91.000 TRP6 138 1.020 48.192 29.153 135.501 -99.200 -91.000 TRP 152 1.040 32.867 18.057 136.497 -99.200 -91.000 TRP6 152 1.020 35.135 17.924 137.114 -99.200 -91.000 PHE 168 1.000 46.751 12.973 139.539 -99.200 -91.000 HIS 188 0.900 25.496 17.412 147.809 -99.200 -91.000 TRP 192 1.040 24.753 14.633 152.278 -99.200 -91.000 TRP6 192 1.020 27.050 14.055 152.298 -99.200 -91.000 TYR 194 0.840 19.794 16.064 159.513 -99.200 -91.000 HIS 199 0.900 18.616 6.344 154.250 -99.200 -91.000 TRP 204 1.040 27.084 10.855 145.253 -99.200 -91.000 TRP6 204 1.020 28.932 9.634 144.448 -99.200 -91.000 PHE 213 1.000 29.577 14.144 146.767 -99.200 -91.000 HIS 219 0.900 24.211 22.721 137.735 -99.200 -91.000 PHE 224 1.000 18.382 23.393 144.634 -99.200 -91.000 HIS 227 0.900 15.205 32.654 147.688 -99.200 -91.000 HIS 230 0.900 8.914 21.223 145.753 -99.200 -91.000 TYR 253 0.840 19.590 35.673 165.341 -99.200 -91.000 HIS 255 0.900 26.205 34.207 172.865 -99.200 -91.000 PHE 270 1.000 11.096 17.016 152.170 -99.200 -91.000 PHE 277 1.000 17.816 10.247 151.186 -99.200 -91.000 HIS 296 0.900 30.402 33.434 153.726 -99.200 -91.000 TYR 299 0.840 34.551 23.633 157.715 -99.200 -91.000 TYR 305 0.840 45.102 13.247 164.582 -99.200 -91.000 HIS 322 0.900 29.913 19.529 166.017 -99.200 -91.000 PHE 323 1.000 27.413 24.248 159.770 -99.200 -91.000 PHE 324 1.000 33.830 22.780 166.290 -99.200 -91.000 TRP 325 1.040 24.401 27.934 166.072 -99.200 -91.000 TRP6 325 1.020 24.587 29.107 164.019 -99.200 -91.000 PHE 329 1.000 36.706 36.142 173.955 -99.200 -91.000 TYR 331 0.840 36.657 26.131 168.051 -99.200 -91.000 PHE 340 1.000 37.812 17.075 165.367 -99.200 -91.000 PHE 341 1.000 44.488 16.893 168.708 -99.200 -91.000 PHE 343 1.000 47.382 22.239 162.863 -99.200 -91.000 HIS 345 0.900 53.503 24.470 164.843 -99.200 -91.000 HIS 357 0.900 34.816 29.315 156.094 -99.200 -91.000 PHE 363 1.000 25.941 40.966 162.099 -99.200 -91.000 TRP 364 1.040 25.452 34.665 166.431 -99.200 -91.000 TRP6 364 1.020 26.287 32.544 167.068 -99.200 -91.000 HIS 368 0.900 26.739 48.029 162.051 -99.200 -91.000 HIS 379 0.900 28.894 41.920 153.167 -99.200 -91.000 TYR 391 0.840 17.004 43.844 140.629 -99.200 -91.000 HIS 394 0.900 19.160 37.321 144.919 -99.200 -91.000 HIS 411 0.900 25.900 54.347 160.103 -99.200 -91.000 TRP 414 1.040 30.010 58.911 159.187 -99.200 -91.000 TRP6 414 1.020 30.050 56.622 159.781 -99.200 -91.000 TYR 421 0.840 39.423 58.954 158.611 -99.200 -91.000 TYR 425 0.840 40.324 54.630 164.559 -99.200 -91.000 TYR 429 0.840 43.213 48.656 167.898 -99.200 -91.000 HIS 431 0.900 47.203 43.411 158.576 -99.200 -91.000 TYR 439 0.840 58.048 39.875 167.544 -99.200 -91.000 TRP 440 1.040 54.700 39.450 171.220 -99.200 -91.000 TRP6 440 1.020 56.543 39.236 172.689 -99.200 -91.000 PHE 448 1.000 57.051 24.481 172.117 -99.200 -91.000 HIS 468 0.900 51.400 26.383 169.265 -99.200 -91.000 TYR 469 0.840 42.836 24.257 171.840 -99.200 -91.000 HIS 472 0.900 46.362 27.870 165.596 -99.200 -91.000 TYR 474 0.840 41.175 32.706 173.155 -99.200 -91.000 TRP 475 1.040 47.080 34.576 164.227 -99.200 -91.000 TRP6 475 1.020 47.524 32.466 163.251 -99.200 -91.000 TRP 477 1.040 36.816 33.787 165.678 -99.200 -91.000 TRP6 477 1.020 35.701 31.788 166.246 -99.200 -91.000 TRP 478 1.040 40.044 37.414 166.039 -99.200 -91.000 TRP6 478 1.020 37.817 38.234 165.850 -99.200 -91.000 PHE 486 1.000 32.274 47.423 159.511 -99.200 -91.000 HIS 487 0.900 31.547 40.631 159.135 -99.200 -91.000