============================================================================= 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 9 1.000 44.437 279.419 25.510 -99.200 -91.000 TYR 10 0.840 43.674 288.629 23.972 -99.200 -91.000 PHE 18 1.000 36.878 286.915 20.602 -99.200 -91.000 PHE 20 1.000 33.705 283.337 9.788 -99.200 -91.000 PHE 24 1.000 49.158 290.383 14.689 -99.200 -91.000 HIS 25 0.900 43.931 299.557 15.052 -99.200 -91.000 HIS 29 0.900 49.567 307.447 22.139 -99.200 -91.000 PHE 53 1.000 33.613 291.266 21.291 -99.200 -91.000 TRP 57 1.040 51.077 291.866 24.647 -99.200 -91.000 TRP6 57 1.020 50.583 289.573 24.353 -99.200 -91.000 PHE 69 1.000 31.967 298.913 13.772 -99.200 -91.000 PHE 86 1.000 14.984 294.977 5.253 -99.200 -91.000 TRP 99 1.040 46.327 301.501 5.320 -99.200 -91.000 TRP6 99 1.020 45.571 303.735 5.226 -99.200 -91.000 TRP 109 1.040 26.623 286.338 4.450 -99.200 -91.000 TRP6 109 1.020 27.939 285.745 6.313 -99.200 -91.000 HIS 111 0.900 19.578 289.541 3.148 -99.200 -91.000 TRP 112 1.040 19.701 298.150 -1.262 -99.200 -91.000 TRP6 112 1.020 19.685 300.270 -0.235 -99.200 -91.000 PHE 130 1.000 28.353 298.595 9.341 -99.200 -91.000 TYR 142 0.840 33.081 301.346 -0.796 -99.200 -91.000 TYR 154 0.840 18.652 294.892 -11.452 -99.200 -91.000 PHE 159 1.000 17.578 288.381 -14.141 -99.200 -91.000 TRP 161 1.040 26.091 296.864 -16.481 -99.200 -91.000 TRP6 161 1.020 24.646 297.573 -18.197 -99.200 -91.000 TYR 165 0.840 21.217 288.702 -7.030 -99.200 -91.000 PHE 170 1.000 32.373 285.092 1.080 -99.200 -91.000 TYR 188 0.840 29.276 292.851 -12.307 -99.200 -91.000 TYR 189 0.840 21.166 285.750 -11.386 -99.200 -91.000 PHE 190 1.000 24.038 284.334 -6.822 -99.200 -91.000 PHE 203 1.000 36.879 306.917 7.938 -99.200 -91.000 TYR 206 0.840 28.428 307.362 6.786 -99.200 -91.000 TRP 213 1.040 27.911 306.995 0.177 -99.200 -91.000 TRP6 213 1.020 26.955 305.490 1.725 -99.200 -91.000 HIS 214 0.900 26.068 305.811 -6.726 -99.200 -91.000 PHE 222 1.000 35.787 296.537 -15.797 -99.200 -91.000 TYR 229 0.840 35.991 284.789 -15.796 -99.200 -91.000 PHE 230 1.000 27.743 282.543 -17.436 -99.200 -91.000 TYR 233 0.840 29.806 280.900 -5.539 -99.200 -91.000 TRP 234 1.040 37.407 286.969 -10.322 -99.200 -91.000 TRP6 234 1.020 37.492 289.323 -10.166 -99.200 -91.000 TYR 236 0.840 34.665 281.283 -0.648 -99.200 -91.000 PHE 243 1.000 52.248 288.582 -7.172 -99.200 -91.000 TYR 252 0.840 43.541 295.590 -6.969 -99.200 -91.000 TRP 259 1.040 37.056 280.941 -13.820 -99.200 -91.000 TRP6 259 1.020 38.458 279.718 -15.271 -99.200 -91.000 TRP 261 1.040 30.596 274.302 -16.171 -99.200 -91.000 TRP6 261 1.020 31.692 275.489 -17.889 -99.200 -91.000 TYR 272 0.840 43.851 301.553 -14.412 -99.200 -91.000 TYR 273 0.840 38.970 296.056 -10.602 -99.200 -91.000 HIS 277 0.900 49.921 282.873 -15.243 -99.200 -91.000 TYR 287 0.840 34.949 276.348 -2.439 -99.200 -91.000 PHE 288 1.000 44.397 276.757 -7.510 -99.200 -91.000 HIS 290 0.900 38.644 278.458 2.087 -99.200 -91.000 HIS 303 0.900 55.227 291.201 -2.396 -99.200 -91.000 TYR 312 0.840 44.649 267.344 -4.530 -99.200 -91.000 TYR 328 0.840 47.663 273.434 -5.780 -99.200 -91.000 PHE 330 1.000 50.824 278.499 -8.468 -99.200 -91.000 HIS 337 0.900 61.435 286.092 -18.172 -99.200 -91.000 TYR 352 0.840 36.199 263.104 5.680 -99.200 -91.000 PHE 355 1.000 48.529 271.701 4.442 -99.200 -91.000 TYR 370 0.840 66.602 282.136 2.427 -99.200 -91.000 TYR 379 0.840 36.579 271.482 11.099 -99.200 -91.000 PHE 391 1.000 54.496 273.468 5.816 -99.200 -91.000 PHE 410 1.000 41.218 277.379 21.690 -99.200 -91.000 PHE 416 1.000 44.666 275.930 16.769 -99.200 -91.000 PHE 418 1.000 36.806 279.770 8.743 -99.200 -91.000 TYR 431 0.840 63.410 286.813 17.863 -99.200 -91.000 TYR 439 0.840 33.993 278.988 12.835 -99.200 -91.000 TYR 447 0.840 49.785 278.944 19.375 -99.200 -91.000