============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. PHE 8 1.000 26.288 25.403 13.997 -99.200 -91.000 PHE 24 1.000 43.271 6.460 20.622 -99.200 -91.000 PHE 37 1.000 28.865 13.340 16.327 -99.200 -91.000 TYR 50 0.840 43.503 11.928 32.500 -99.200 -91.000 TYR 52 0.840 51.600 18.387 34.670 -99.200 -91.000 PHE 57 1.000 54.169 20.603 31.515 -99.200 -91.000 PHE 59 1.000 52.133 18.167 26.575 -99.200 -91.000 TRP 68 1.040 41.297 8.236 15.291 -99.200 -91.000 TRP6 68 1.020 39.186 9.273 15.371 -99.200 -91.000 HIS 77 0.900 36.307 23.221 23.279 -99.200 -91.000 HIS 79 0.900 36.297 19.374 29.292 -99.200 -91.000 TRP 83 1.040 36.738 21.347 35.998 -99.200 -91.000 TRP6 83 1.020 36.473 19.049 35.557 -99.200 -91.000 HIS 84 0.900 35.850 22.376 40.487 -99.200 -91.000 TYR 87 0.840 37.871 14.226 37.925 -99.200 -91.000 TRP 92 1.040 51.014 22.233 38.569 -99.200 -91.000 TRP6 92 1.020 49.389 23.942 38.579 -99.200 -91.000 PHE 100 1.000 48.070 27.394 42.578 -99.200 -91.000 PHE 104 1.000 46.897 29.624 36.752 -99.200 -91.000 HIS 107 0.900 48.415 22.664 33.231 -99.200 -91.000 HIS 114 0.900 52.597 19.101 22.934 -99.200 -91.000 PHE 115 1.000 47.781 19.203 23.181 -99.200 -91.000 TRP 122 1.040 43.377 25.101 24.149 -99.200 -91.000 TRP6 122 1.020 43.766 23.104 25.341 -99.200 -91.000 PHE 130 1.000 28.433 27.977 46.106 -99.200 -91.000 TYR 145 0.840 34.093 35.268 40.387 -99.200 -91.000 PHE 150 1.000 43.254 25.896 39.341 -99.200 -91.000 TYR 151 0.840 37.867 33.333 44.723 -99.200 -91.000 PHE 154 1.000 46.500 33.235 40.117 -99.200 -91.000 TYR 159 0.840 40.699 31.123 38.886 -99.200 -91.000 PHE 164 1.000 39.416 32.998 29.224 -99.200 -91.000 TYR 177 0.840 34.479 28.888 22.585 -99.200 -91.000 TYR 178 0.840 33.704 30.475 32.991 -99.200 -91.000 PHE 181 1.000 28.076 22.374 37.028 -99.200 -91.000 PHE 212 1.000 25.279 29.475 28.068 -99.200 -91.000 HIS 215 0.900 26.536 17.943 30.926 -99.200 -91.000 TYR 220 0.840 14.942 22.841 36.016 -99.200 -91.000 TYR 255 0.840 18.153 16.382 40.741 -99.200 -91.000 TYR 263 0.840 9.887 6.867 30.886 -99.200 -91.000 TYR 283 0.840 19.700 15.488 22.208 -99.200 -91.000 TYR 290 0.840 24.448 27.413 19.205 -99.200 -91.000 TRP 305 1.040 30.433 14.962 28.272 -99.200 -91.000 TRP6 305 1.020 32.148 16.313 27.394 -99.200 -91.000 TRP 313 1.040 27.795 13.021 32.187 -99.200 -91.000 TRP6 313 1.020 27.651 14.391 34.099 -99.200 -91.000 TYR 315 0.840 23.633 2.796 30.044 -99.200 -91.000 HIS 317 0.900 20.029 10.362 36.056 -99.200 -91.000 TRP 323 1.040 17.445 4.307 28.091 -99.200 -91.000 TRP6 323 1.020 16.027 4.567 29.956 -99.200 -91.000 PHE 327 1.000 24.501 7.643 16.419 -99.200 -91.000 TYR 337 0.840 21.408 11.141 13.285 -99.200 -91.000