============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. HIS 1 0.900 28.303 -7.078 26.631 -99.200 -91.000 PHE 4 1.000 28.711 -7.937 15.331 -99.200 -91.000 PHE 5 1.000 23.276 -12.165 17.335 -99.200 -91.000 TYR 15 0.840 22.764 -9.579 3.446 -99.200 -91.000 TYR 20 0.840 17.981 4.221 -2.790 -99.200 -91.000 PHE 25 1.000 26.610 4.649 -8.289 -99.200 -91.000 PHE 28 1.000 27.427 12.483 -7.573 -99.200 -91.000 TRP 29 1.040 29.946 8.103 -8.514 -99.200 -91.000 TRP6 29 1.020 31.541 9.258 -7.178 -99.200 -91.000 PHE 39 1.000 39.933 22.304 -11.796 -99.200 -91.000 PHE 45 1.000 55.447 11.240 -8.144 -99.200 -91.000 HIS 51 0.900 67.950 9.855 10.178 -99.200 -91.000 TYR 58 0.840 61.297 9.803 -5.226 -99.200 -91.000 PHE 62 1.000 46.873 12.939 -5.654 -99.200 -91.000 TYR 65 0.840 35.409 17.739 -5.674 -99.200 -91.000 TRP 73 1.040 54.522 10.008 3.495 -99.200 -91.000 TRP6 73 1.020 55.921 11.917 3.521 -99.200 -91.000 TYR 90 0.840 43.192 4.494 -2.499 -99.200 -91.000 TYR 93 0.840 35.985 8.238 10.237 -99.200 -91.000 PHE 99 1.000 56.491 10.998 11.556 -99.200 -91.000 HIS 101 0.900 58.928 6.298 10.655 -99.200 -91.000 TRP 103 1.040 52.517 4.919 5.244 -99.200 -91.000 TRP6 103 1.020 50.329 4.106 5.612 -99.200 -91.000 PHE 105 1.000 53.512 -6.524 3.789 -99.200 -91.000 TRP 106 1.040 51.635 -3.494 0.185 -99.200 -91.000 TRP6 106 1.020 51.443 -5.667 -0.754 -99.200 -91.000 TYR 111 0.840 54.064 -5.834 -5.054 -99.200 -91.000 PHE 114 1.000 50.409 8.256 -5.065 -99.200 -91.000 TRP 125 1.040 44.305 5.737 12.668 -99.200 -91.000 TRP6 125 1.020 45.934 4.663 11.337 -99.200 -91.000 TYR 133 0.840 41.902 22.103 -0.437 -99.200 -91.000 TYR 142 0.840 27.289 13.118 16.368 -99.200 -91.000 PHE 145 1.000 36.879 13.840 9.086 -99.200 -91.000 TYR 156 0.840 28.857 11.851 2.180 -99.200 -91.000 TYR 157 0.840 35.690 13.702 3.994 -99.200 -91.000 TYR 158 0.840 33.841 9.137 3.130 -99.200 -91.000 PHE 162 1.000 34.180 7.121 -2.143 -99.200 -91.000 PHE 175 1.000 58.732 7.551 -9.123 -99.200 -91.000 PHE 213 1.000 33.251 3.486 7.803 -99.200 -91.000 HIS 216 0.900 23.162 -3.505 3.213 -99.200 -91.000 PHE 217 1.000 27.285 4.413 3.524 -99.200 -91.000 HIS 227 0.900 30.918 7.544 17.271 -99.200 -91.000 TYR 229 0.840 29.222 1.690 8.709 -99.200 -91.000 PHE 235 1.000 22.560 14.931 9.507 -99.200 -91.000 HIS 239 0.900 19.840 17.769 11.245 -99.200 -91.000 PHE 247 1.000 19.765 5.642 5.655 -99.200 -91.000 TYR 252 0.840 23.569 9.764 -6.089 -99.200 -91.000 PHE 253 1.000 28.849 10.108 -2.255 -99.200 -91.000 PHE 258 1.000 31.298 3.815 -5.842 -99.200 -91.000 PHE 268 1.000 35.905 -7.681 -1.865 -99.200 -91.000 PHE 283 1.000 30.887 -13.183 3.708 -99.200 -91.000 TYR 286 0.840 33.609 -12.374 -1.955 -99.200 -91.000 TYR 288 0.840 24.341 -7.217 -4.980 -99.200 -91.000 TYR 289 0.840 35.221 -6.785 -7.126 -99.200 -91.000 TYR 298 0.840 41.6