============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 6 0.900 74.286 35.804 11.614 -99.200 -91.000 HIS 32 0.900 60.529 50.608 32.932 -99.200 -91.000 TRP 36 1.040 54.411 52.771 33.403 -99.200 -91.000 TRP6 36 1.020 55.042 50.649 34.252 -99.200 -91.000 TYR 37 0.840 59.853 55.310 31.925 -99.200 -91.000 PHE 40 1.000 63.662 57.433 26.514 -99.200 -91.000 TYR 43 0.840 64.862 54.000 10.739 -99.200 -91.000 TRP 48 1.040 72.657 56.536 19.482 -99.200 -91.000 TRP6 48 1.020 74.341 57.739 18.391 -99.200 -91.000 TRP 53 1.040 74.213 52.061 22.796 -99.200 -91.000 TRP6 53 1.020 73.320 51.293 24.843 -99.200 -91.000 PHE 58 1.000 64.315 48.101 21.254 -99.200 -91.000 TYR 63 0.840 55.682 46.085 32.635 -99.200 -91.000 TYR 69 0.840 47.050 43.699 24.023 -99.200 -91.000 TYR 92 0.840 67.813 37.823 13.659 -99.200 -91.000 TRP 97 1.040 51.092 37.885 27.007 -99.200 -91.000 TRP6 97 1.020 49.394 39.159 25.995 -99.200 -91.000 HIS 98 0.900 57.892 42.669 30.857 -99.200 -91.000 TYR 108 0.840 45.130 39.721 32.144 -99.200 -91.000 PHE 115 1.000 50.696 40.908 21.200 -99.200 -91.000 PHE 116 1.000 52.660 36.190 21.630 -99.200 -91.000 TYR 123 0.840 54.740 42.722 12.102 -99.200 -91.000 TYR 126 0.840 58.504 41.061 7.014 -99.200 -91.000 TYR 131 0.840 56.191 34.960 16.754 -99.200 -91.000 TRP 144 1.040 57.928 23.106 32.453 -99.200 -91.000 TRP6 144 1.020 58.109 24.884 30.887 -99.200 -91.000 TYR 151 0.840 50.656 31.307 28.191 -99.200 -91.000 TRP 175 1.040 59.195 37.306 39.913 -99.200 -91.000 TRP6 175 1.020 59.228 36.439 42.094 -99.200 -91.000 HIS 180 0.900 67.105 20.755 38.084 -99.200 -91.000 HIS 181 0.900 60.918 21.969 39.149 -99.200 -91.000 TYR 194 0.840 62.417 25.203 27.509 -99.200 -91.000 PHE 196 1.000 68.911 32.273 34.659 -99.200 -91.000 HIS 197 0.900 63.604 37.072 32.370 -99.200 -91.000 PHE 198 1.000 72.315 37.883 34.332 -99.200 -91.000 TYR 199 0.840 66.670 40.395 38.170 -99.200 -91.000 HIS 203 0.900 76.268 37.686 46.907 -99.200 -91.000 TYR 213 0.840 69.560 19.433 35.568 -99.200 -91.000 PHE 222 1.000 67.142 35.532 23.277 -99.200 -91.000 TRP 226 1.040 71.553 41.002 30.739 -99.200 -91.000 TRP6 226 1.020 73.205 42.398 31.634 -99.200 -91.000 PHE 238 1.000 74.473 45.291 43.487 -99.200 -91.000 TRP 245 1.040 74.941 36.470 36.302 -99.200 -91.000 TRP6 245 1.020 73.949 34.428 35.683 -99.200 -91.000 PHE 248 1.000 76.726 30.651 32.725 -99.200 -91.000 TRP 256 1.040 73.881 39.290 26.488 -99.200 -91.000 TRP6 256 1.020 73.983 41.673 26.406 -99.200 -91.000 TRP 259 1.040 64.119 46.140 33.064 -99.200 -91.000 TRP6 259 1.020 62.214 45.744 31.765 -99.200 -91.000 HIS 263 0.900 63.307 59.759 30.891 -99.200 -91.000 TRP 281 1.040 70.550 58.614 23.912 -99.200 -91.000 TRP6 281 1.020 70.116 56.358 23.403 -99.200 -91.000 PHE 292 1.000 79.059 45.972 32.527 -99.200 -91.000