============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 1 0.900 21.071 37.451 17.995 -99.200 -91.000 PHE 6 1.000 27.501 30.680 32.552 -99.200 -91.000 HIS 12 0.900 25.135 22.130 48.311 -99.200 -91.000 HIS 22 0.900 38.793 21.823 56.914 -99.200 -91.000 TYR 27 0.840 30.360 22.374 63.978 -99.200 -91.000 PHE 34 1.000 23.004 23.519 72.309 -99.200 -91.000 TYR 44 0.840 24.837 31.513 66.220 -99.200 -91.000 PHE 57 1.000 26.135 31.868 50.711 -99.200 -91.000 PHE 62 1.000 35.321 28.067 37.348 -99.200 -91.000 TYR 63 0.840 33.901 30.485 26.636 -99.200 -91.000 PHE 75 1.000 45.344 33.424 27.851 -99.200 -91.000 PHE 77 1.000 39.954 34.912 29.361 -99.200 -91.000 TRP 87 1.040 40.452 42.465 35.046 -99.200 -91.000 TRP6 87 1.020 41.607 43.979 36.445 -99.200 -91.000 HIS 102 0.900 45.891 27.144 30.874 -99.200 -91.000 TYR 104 0.840 49.046 38.541 25.409 -99.200 -91.000 TYR 112 0.840 51.943 43.466 22.601 -99.200 -91.000 PHE 125 1.000 51.851 45.293 30.557 -99.200 -91.000 PHE 126 1.000 43.692 49.241 30.375 -99.200 -91.000 TYR 140 0.840 38.100 44.294 25.106 -99.200 -91.000 PHE 142 1.000 44.960 41.472 26.335 -99.200 -91.000 PHE 151 1.000 42.178 37.036 43.029 -99.200 -91.000 TYR 155 0.840 45.492 33.998 39.199 -99.200 -91.000 PHE 160 1.000 39.953 32.955 38.447 -99.200 -91.000 TRP 168 1.040 26.647 48.865 32.914 -99.200 -91.000 TRP6 168 1.020 25.866 50.124 31.078 -99.200 -91.000 PHE 194 1.000 25.698 40.739 29.710 -99.200 -91.000 PHE 196 1.000 24.938 35.872 32.571 -99.200 -91.000 TYR 197 0.840 17.597 28.733 29.614 -99.200 -91.000 HIS 201 0.900 14.228 21.152 35.703 -99.200 -91.000 HIS 204 0.900 26.870 21.816 40.161 -99.200 -91.000 PHE 207 1.000 23.641 26.533 28.115 -99.200 -91.000 PHE 217 1.000 18.608 30.864 25.441 -99.200 -91.000 TYR 218 0.840 12.122 36.002 25.737 -99.200 -91.000 TYR 224 0.840 13.810 45.157 27.584 -99.200 -91.000 HIS 229 0.900 25.898 52.930 40.363 -99.200 -91.000 TYR 232 0.840 28.340 49.142 41.091 -99.200 -91.000 TRP 233 1.040 25.027 44.632 34.115 -99.200 -91.000 TRP6 233 1.020 24.032 45.493 32.146 -99.200 -91.000 HIS 240 0.900 5.825 44.662 48.970 -99.200 -91.000 PHE 266 1.000 13.507 42.188 53.736 -99.200 -91.000 PHE 281 1.000 32.356 29.766 65.544 -99.200 -91.000 PHE 284 1.000 25.852 25.230 55.974 -99.200 -91.000 TYR 285 0.840 21.672 32.515 57.810 -99.200 -91.000 PHE 297 1.000 13.588 36.561 49.075 -99.200 -91.000 PHE 299 1.000 12.853 40.906 45.075 -99.200 -91.000 TYR 306 0.840 9.880 41.499 37.415 -99.200 -91.000 TYR 312 0.840 12.309 29.012 40.802 -99.200 -91.000 TYR 313 0.840 13.768 30.988 49.561 -99.200 -91.000 HIS 316 0.900 16.038 19.378 48.401 -99.200 -91.000 PHE 334 1.000 26.022 45.305 49.336 -99.200 -91.000 PHE 339 1.000 16.061 43.350 49.273 -99.200 -91.000 PHE 345 1.000 14.698 37.904 39.774 -99.200 -91.000 TYR 349 0.840 11.076 35.965 37.444 -99.200 -91.000 PHE 350 1.000