============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. TRP 16 1.040 43.991 15.146 38.060 -99.200 -91.000 TRP6 16 1.020 42.623 16.395 39.534 -99.200 -91.000 HIS 23 0.900 50.928 21.532 32.230 -99.200 -91.000 TYR 29 0.840 59.199 25.389 39.344 -99.200 -91.000 TYR 38 0.840 50.855 -0.905 41.762 -99.200 -91.000 TYR 59 0.840 30.137 15.581 35.886 -99.200 -91.000 PHE 77 1.000 36.683 18.965 24.939 -99.200 -91.000 TRP 80 1.040 42.227 15.941 26.127 -99.200 -91.000 TRP6 80 1.020 43.658 14.055 26.240 -99.200 -91.000 PHE 86 1.000 48.943 15.869 27.096 -99.200 -91.000 TYR 89 0.840 48.932 9.894 22.780 -99.200 -91.000 TYR 90 0.840 39.266 14.598 21.232 -99.200 -91.000 HIS 91 0.900 41.442 7.945 18.585 -99.200 -91.000 PHE 128 1.000 18.694 5.963 21.612 -99.200 -91.000 PHE 141 1.000 20.462 1.177 21.428 -99.200 -91.000 TRP 144 1.040 18.853 2.751 26.461 -99.200 -91.000 TRP6 144 1.020 21.176 2.959 26.051 -99.200 -91.000 TYR 147 0.840 18.993 15.903 24.780 -99.200 -91.000 PHE 148 1.000 25.882 11.074 17.526 -99.200 -91.000 TRP 155 1.040 37.543 6.956 21.430 -99.200 -91.000 TRP6 155 1.020 39.674 5.907 21.461 -99.200 -91.000 HIS 157 0.900 45.362 3.895 24.324 -99.200 -91.000 PHE 175 1.000 57.916 10.455 35.952 -99.200 -91.000 PHE 189 1.000 52.503 14.733 58.555 -99.200 -91.000 TRP 205 1.040 62.628 9.510 48.367 -99.200 -91.000 TRP6 205 1.020 63.973 9.780 46.437 -99.200 -91.000 PHE 211 1.000 53.634 20.373 43.572 -99.200 -91.000 PHE 221 1.000 50.283 8.351 51.365 -99.200 -91.000 PHE 224 1.000 43.353 14.689 51.732 -99.200 -91.000 TRP 233 1.040 31.925 4.237 39.629 -99.200 -91.000 TRP6 233 1.020 32.961 5.841 41.041 -99.200 -91.000 HIS 237 0.900 39.871 -3.886 28.165 -99.200 -91.000 TYR 248 0.840 31.225 -4.697 16.591 -99.200 -91.000 PHE 255 1.000 28.668 7.842 30.125 -99.200 -91.000 PHE 261 1.000 31.438 4.544 30.685 -99.200 -91.000 PHE 262 1.000 28.456 0.196 23.632 -99.200 -91.000 PHE 263 1.000 34.992 4.586 26.072 -99.200 -91.000 HIS 278 0.900 28.880 0.774 39.948 -99.200 -91.000 TYR 281 0.840 30.698 -2.355 43.767 -99.200 -91.000 PHE 294 1.000 39.568 -4.225 47.263 -99.200 -91.000 PHE 322 1.000 32.506 -9.670 31.132 -99.200 -91.000 PHE 324 1.000 42.170 -5.681 32.394 -99.200 -91.000 TRP 329 1.040 39.831 1.208 44.276 -99.200 -91.000 TRP6 329 1.020 38.361 1.412 46.124 -99.200 -91.000 PHE 338 1.000 38.141 18.666 39.053 -99.200 -91.000 HIS 343 0.900 47.109 21.096 55.518 -99.200 -91.000 TYR 346 0.840 50.095 19.666 58.132 -99.200 -91.000 HIS 347 0.900 55.637 27.782 53.572 -99.200 -91.000 PHE 360 1.000 43.100 10.205 30.976 -99.200 -91.000 TYR 362 0.840 38.862 18.452 33.990 -99.200 -91.000 HIS 382 0.900 41.682 29.697 47.021 -99.200 -91.000 TRP 387 1.040 41.812 22.159 54.117 -99.200 -91.000 TRP6 387 1.020 42.796 20.033 53.754 -99.200 -91.000 TRP 397 1.040 31.480 8.643 55.439 -99.200 -91.000 TRP6 397 1.020