============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. PHE 3 1.000 -13.897 57.134 43.033 -99.200 -91.000 TRP 4 1.040 -11.956 52.659 44.769 -99.200 -91.000 TRP6 4 1.020 -11.003 52.879 42.628 -99.200 -91.000 TYR 18 0.840 -5.355 56.550 29.533 -99.200 -91.000 TYR 28 0.840 5.377 80.076 30.205 -99.200 -91.000 TRP 33 1.040 8.226 61.007 31.997 -99.200 -91.000 TRP6 33 1.020 10.498 61.647 32.038 -99.200 -91.000 TRP 34 1.040 4.120 59.970 26.876 -99.200 -91.000 TRP6 34 1.020 2.618 58.582 28.032 -99.200 -91.000 TYR 36 0.840 3.840 73.107 24.697 -99.200 -91.000 HIS 37 0.900 9.713 72.731 28.168 -99.200 -91.000 HIS 41 0.900 13.722 73.108 22.385 -99.200 -91.000 PHE 47 1.000 20.430 77.297 21.160 -99.200 -91.000 PHE 56 1.000 13.947 71.160 28.142 -99.200 -91.000 PHE 57 1.000 21.900 74.304 25.298 -99.200 -91.000 PHE 70 1.000 13.322 73.806 32.578 -99.200 -91.000 TYR 74 0.840 11.280 65.883 31.769 -99.200 -91.000 TRP 75 1.040 11.659 62.769 41.935 -99.200 -91.000 TRP6 75 1.020 13.245 61.004 41.942 -99.200 -91.000 TYR 79 0.840 9.223 58.495 41.902 -99.200 -91.000 TYR 84 0.840 -3.153 61.456 42.328 -99.200 -91.000 PHE 88 1.000 -7.812 52.605 38.267 -99.200 -91.000 PHE 109 1.000 0.884 52.215 28.077 -99.200 -91.000 TYR 115 0.840 8.157 53.130 38.931 -99.200 -91.000 PHE 116 1.000 10.846 53.701 28.150 -99.200 -91.000 TYR 117 0.840 8.917 58.181 28.782 -99.200 -91.000 TYR 121 0.840 15.590 60.433 29.638 -99.200 -91.000 PHE 122 1.000 15.412 61.925 37.388 -99.200 -91.000 TRP 151 1.040 7.857 46.306 38.784 -99.200 -91.000 TRP6 151 1.020 6.836 48.249 37.945 -99.200 -91.000 PHE 156 1.000 5.975 49.324 29.634 -99.200 -91.000 PHE 166 1.000 -4.453 51.345 15.655 -99.200 -91.000 PHE 185 1.000 5.886 53.767 25.955 -99.200 -91.000 TRP 195 1.040 20.780 44.678 21.393 -99.200 -91.000 TRP6 195 1.020 20.002 46.874 21.090 -99.200 -91.000 PHE 202 1.000 10.346 47.776 19.047 -99.200 -91.000 HIS 203 0.900 8.244 39.546 13.243 -99.200 -91.000 TYR 216 0.840 7.302 62.507 7.980 -99.200 -91.000 PHE 220 1.000 4.367 63.624 12.436 -99.200 -91.000 TYR 221 0.840 -0.742 68.513 9.168 -99.200 -91.000 PHE 233 1.000 -0.202 56.275 24.689 -99.200 -91.000 TYR 234 0.840 -3.938 58.756 19.121 -99.200 -91.000 TYR 237 0.840 -2.019 68.224 23.606 -99.200 -91.000 TYR 241 0.840 -13.669 68.247 26.010 -99.200 -91.000 HIS 249 0.900 6.252 78.049 25.044 -99.200 -91.000 TRP 258 1.040 5.281 84.099 22.648 -99.200 -91.000 TRP6 258 1.020 4.395 83.121 24.608 -99.200 -91.000 TYR 268 0.840 19.824 72.305 5.309 -99.200 -91.000 TYR 271 0.840 15.781 66.060 6.992 -99.200 -91.000 PHE 273 1.000 22.471 66.391 -2.270 -99.200 -91.000 PHE 279 1.000 23.444 69.225 2.200 -99.200 -91.000 TYR 281 0.840 26.080 72.974 4.134 -99.200 -91.000 TYR 286 0.840 23.929 74.668 -0.051 -99.200 -91.000 TYR 301 0.840 6.558 65.855 3.196 -99.200 -91.000 TYR 304 0.840 8.543 77.464 9.418 -99.200 -91.000 TYR 305 0.840 13.966 76.015 3.904 -99.200 -91.000 PHE 310 1.000 4.286 77.216 9.546 -99.200 -91.000 TYR 314 0.840 11.001 81.855 9.565 -99.200 -91.000 TYR 319 0.840 15.686 89.144 5.615 -99.200 -91.000 TYR 329 0.840 24.301 85.395 18.480 -99.200 -91.000 PHE 338 1.000 17.884 75.297 9.316 -99.200 -91.000 TYR 341 0.840 4.732 67.270 16.471 -99.200 -91.000 PHE 342 1.000 3.417 74.218 14.838 -99.200 -91.000 TYR 363 0.840 3.535 48.940 11.591 -99.200 -91.000 TYR 370 0.840 11.443 42.498 13.026 -99.200 -91.000 HIS 417 0.900 20.762 59.355 7.716 -99.200 -91.000 TYR 429 0.840 18.624 63.776 26.546 -99.200 -91.000 TRP 430 1.040 14.675 56.608 25.467 -99.200 -91.000 TRP6 430 1.020 14.429 54.787 23.981 -99.200 -91.000 TRP 434 1.040 21.255 54.110 19.401 -99.200 -91.000 TRP6 434 1.020 20.476 55.719 17.854 -99.200 -91.000 HIS 438 0.900 30.744 59.692 24.460 -99.200 -91.000 TRP 446 1.040 28.528 75.450 13.685 -99.200 -91.000 TRP6 446 1.020 29.530 77.570 13.451 -99.200 -91.000 TYR 450 0.840 20.735 83.129 7.257 -99.200 -91.000 TYR 456 0.840 27.918 84.231 8.540 -99.200 -91.000 TYR 469 0.840 29.860 82.202 3.113 -99.200 -91.000 TRP 471 1.040 23.214 83.094 13.841 -99.200 -91.000 TRP6 471 1.020 24.020 85.235 13.256 -99.200 -91.000 TYR 472 0.840 28.770 79.893 18.174 -99.200 -91.000 PHE 478 1.000 26.265 63.760 27.446 -99.200 -91.000 TYR 484 0.840 26.327 58.817 27.741 -99.200 -91.000 TRP 486 1.040 18.573 63.640 32.935 -99.200 -91.000 TRP6 486 1.020 16.269 64.000 32.704 -99.200 -91.000