============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TRP 4 1.040 81.113 52.791 3.207 -99.200 -91.000 TRP6 4 1.020 78.962 53.700 2.860 -99.200 -91.000 TRP 5 1.040 75.981 49.832 1.084 -99.200 -91.000 TRP6 5 1.020 74.672 51.699 1.703 -99.200 -91.000 TRP 13 1.040 75.157 59.963 17.365 -99.200 -91.000 TRP6 13 1.020 73.762 58.106 16.961 -99.200 -91.000 TYR 21 0.840 74.898 65.047 19.661 -99.200 -91.000 PHE 25 1.000 68.539 60.999 9.091 -99.200 -91.000 TRP 26 1.040 75.159 56.788 6.164 -99.200 -91.000 TRP6 26 1.020 76.644 57.733 4.591 -99.200 -91.000 TRP 27 1.040 67.079 53.908 0.665 -99.200 -91.000 TRP6 27 1.020 66.975 54.134 -1.686 -99.200 -91.000 HIS 36 0.900 73.221 48.579 -14.324 -99.200 -91.000 TRP 43 1.040 60.759 63.281 -2.133 -99.200 -91.000 TRP6 43 1.020 61.534 65.439 -2.691 -99.200 -91.000 TYR 45 0.840 56.931 63.547 6.184 -99.200 -91.000 HIS 52 0.900 52.352 69.329 8.248 -99.200 -91.000 HIS 53 0.900 53.635 69.331 12.308 -99.200 -91.000 TRP 69 1.040 70.275 57.256 -3.651 -99.200 -91.000 TRP6 69 1.020 69.571 59.141 -4.894 -99.200 -91.000 TRP 71 1.040 69.178 65.823 3.943 -99.200 -91.000 TRP6 71 1.020 68.267 65.768 6.115 -99.200 -91.000 TRP 79 1.040 64.507 65.840 17.293 -99.200 -91.000 TRP6 79 1.020 64.866 64.001 15.872 -99.200 -91.000 TYR 83 0.840 64.687 57.739 10.328 -99.200 -91.000 PHE 85 1.000 65.808 56.856 4.939 -99.200 -91.000 PHE 94 1.000 56.963 68.014 -2.107 -99.200 -91.000 PHE 97 1.000 59.352 74.556 -2.634 -99.200 -91.000 TRP 112 1.040 55.831 66.666 2.486 -99.200 -91.000 TRP6 112 1.020 57.740 65.501 1.745 -99.200 -91.000 TRP 129 1.040 56.175 53.148 15.003 -99.200 -91.000 TRP6 129 1.020 58.289 54.160 15.286 -99.200 -91.000 HIS 135 0.900 53.888 57.212 6.455 -99.200 -91.000 TRP 150 1.040 57.414 53.385 26.278 -99.200 -91.000 TRP6 150 1.020 55.959 52.288 24.792 -99.200 -91.000 TYR 157 0.840 53.751 39.563 36.764 -99.200 -91.000 TRP 163 1.040 30.730 51.627 24.944 -99.200 -91.000 TRP6 163 1.020 31.847 53.696 24.643 -99.200 -91.000 HIS 164 0.900 27.902 46.316 20.269 -99.200 -91.000 TRP 175 1.040 42.407 46.325 22.462 -99.200 -91.000 TRP6 175 1.020 41.811 47.983 20.902 -99.200 -91.000 PHE 197 1.000 50.355 54.826 17.458 -99.200 -91.000 TRP 198 1.040 48.442 55.286 22.729 -99.200 -91.000 TRP6 198 1.020 50.729 55.742 22.382 -99.200 -91.000 TRP 204 1.040 49.005 45.502 25.444 -99.200 -91.000 TRP6 204 1.020 47.061 46.658 26.112 -99.200 -91.000 HIS 212 0.900 59.042 42.696 38.546 -99.200 -91.000 TYR 221 0.840 47.432 51.083 32.986 -99.200 -91.000 HIS 231 0.900 32.716 56.905 13.155 -99.200 -91.000 PHE 242 1.000 34.906 59.421 23.616 -99.200 -91.000 TRP 243 1.040 35.117 63.017 27.243 -99.200 -91.000 TRP6 243 1.020 36.619 61.358 28.006 -99.200 -91.000 PHE 260 1.000 36.330 51.528 37.319 -99.200 -91.000 PHE 274 1.000 41.022 67.208 16.456 -99.200 -91.000 TYR 281 0.840 34.375 68.846 26.707 -99.200 -91.000 TRP 286 1.040 31.073 65.478 32.802 -99.200 -91.000 TRP6 286 1.020 31.775 65.835 30.577 -99.200 -91.000 PHE 290 1.000 36.192 60.787 33.232 -99.200 -91.000 PHE 300 1.000 44.576 71.596 25.279 -99.200 -91.000 TRP 301 1.040 45.067 73.420 17.117 -99.200 -91.000 TRP6 301 1.020 43.263 72.731 15.759 -99.200 -91.000 TRP 302 1.040 37.982 71.837 17.641 -99.200 -91.000 TRP6 302 1.020 36.065 72.219 18.956 -99.200 -91.000 HIS 304 0.900 37.369 78.466 13.202 -99.200 -91.000 PHE 341 1.000 56.360 75.335 22.992 -99.200 -91.000 TYR 348 0.840 51.854 76.655 32.709 -99.200 -91.000 PHE 359 1.000 53.242 67.463 38.283 -99.200 -91.000 TRP 360 1.040 55.364 73.916 29.966 -99.200 -91.000 TRP6 360 1.020 53.708 74.089 28.297 -99.200 -91.000 HIS 367 0.900 50.357 66.347 16.106 -99.200 -91.000 TRP 372 1.040 52.623 62.775 21.116 -99.200 -91.000 TRP6 372 1.020 51.188 62.472 19.253 -99.200 -91.000 TRP 383 1.040 47.553 57.167 38.871 -99.200 -91.000 TRP6 383 1.020 47.768 55.570 37.138 -99.200 -91.000