============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. PHE 3 1.000 36.900 5.773 47.957 -99.200 -91.000 PHE 4 1.000 40.887 14.847 43.648 -99.200 -91.000 HIS 7 0.900 34.124 20.279 49.169 -99.200 -91.000 TYR 11 0.840 37.433 13.658 38.672 -99.200 -91.000 TRP 27 1.040 37.453 11.420 61.640 -99.200 -91.000 TRP6 27 1.020 37.064 13.739 61.602 -99.200 -91.000 HIS 31 0.900 36.617 5.294 64.539 -99.200 -91.000 TYR 39 0.840 45.889 11.366 65.363 -99.200 -91.000 PHE 44 1.000 42.261 30.432 57.898 -99.200 -91.000 TYR 47 0.840 28.897 25.392 67.342 -99.200 -91.000 PHE 53 1.000 32.220 14.564 60.392 -99.200 -91.000 TYR 54 0.840 30.893 20.552 66.997 -99.200 -91.000 PHE 57 1.000 35.313 15.287 66.218 -99.200 -91.000 HIS 60 0.900 37.331 7.670 68.825 -99.200 -91.000 HIS 96 0.900 47.720 19.655 71.885 -99.200 -91.000 HIS 105 0.900 47.483 27.574 53.996 -99.200 -91.000 TYR 109 0.840 40.350 17.708 58.200 -99.200 -91.000 PHE 126 1.000 36.138 20.248 62.154 -99.200 -91.000 PHE 151 1.000 50.379 10.071 57.831 -99.200 -91.000 TRP 153 1.040 46.950 9.979 61.372 -99.200 -91.000 TRP6 153 1.020 46.478 12.247 60.876 -99.200 -91.000 TRP 165 1.040 56.568 25.326 64.995 -99.200 -91.000 TRP6 165 1.020 55.374 23.665 63.854 -99.200 -91.000 HIS 166 0.900 55.716 31.415 70.156 -99.200 -91.000 HIS 168 0.900 49.207 29.489 73.683 -99.200 -91.000 TRP 180 1.040 39.975 30.251 76.865 -99.200 -91.000 TRP6 180 1.020 38.537 28.969 75.515 -99.200 -91.000 TYR 184 0.840 36.989 33.554 64.214 -99.200 -91.000 HIS 207 0.900 1.978 16.058 49.648 -99.200 -91.000 TYR 227 0.840 10.419 21.091 60.577 -99.200 -91.000 PHE 228 1.000 9.255 26.364 52.230 -99.200 -91.000 TRP 229 1.040 11.774 18.739 55.261 -99.200 -91.000 TRP6 229 1.020 12.869 17.713 57.084 -99.200 -91.000 TYR 235 0.840 27.571 21.169 57.124 -99.200 -91.000 PHE 237 1.000 21.944 30.872 52.496 -99.200 -91.000 PHE 238 1.000 20.619 28.540 56.784 -99.200 -91.000 TYR 253 0.840 24.857 20.330 67.021 -99.200 -91.000 TYR 261 0.840 8.385 33.254 56.247 -99.200 -91.000 TYR 266 0.840 5.228 37.604 60.564 -99.200 -91.000 PHE 275 1.000 23.814 19.026 60.500 -99.200 -91.000 PHE 281 1.000 24.236 12.842 59.494 -99.200 -91.000 PHE 283 1.000 22.342 22.723 57.325 -99.200 -91.000 TYR 292 0.840 -3.951 25.750 58.539 -99.200 -91.000 TYR 312 0.840 19.556 33.975 56.320 -99.200 -91.000 HIS 324 0.900 10.024 27.236 38.330 -99.200 -91.000 TYR 330 0.840 21.375 30.796 38.187 -99.200 -91.000 PHE 334 1.000 18.907 15.570 40.706 -99.200 -91.000 PHE 342 1.000 21.972 22.557 47.572 -99.200 -91.000 TYR 344 0.840 23.954 27.809 48.462 -99.200 -91.000 PHE 350 1.000 16.311 36.040 44.133 -99.200 -91.000 PHE 358 1.000 17.952 41.224 46.847 -99.200 -91.000