============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 13 1.040 45.481 15.253 -20.379 -99.200 -91.000 TRP6 13 1.020 45.068 17.308 -21.471 -99.200 -91.000 HIS 32 0.900 59.966 42.799 -14.440 -99.200 -91.000 HIS 45 0.900 53.671 12.869 0.247 -99.200 -91.000 TYR 49 0.840 48.096 16.200 -0.263 -99.200 -91.000 PHE 60 1.000 44.474 17.273 -11.006 -99.200 -91.000 HIS 66 0.900 57.754 20.055 -5.870 -99.200 -91.000 TYR 92 0.840 59.147 24.613 -2.887 -99.200 -91.000 PHE 101 1.000 55.654 37.343 4.992 -99.200 -91.000 PHE 129 1.000 53.527 25.349 -18.878 -99.200 -91.000 HIS 138 0.900 52.610 28.336 -15.743 -99.200 -91.000 TYR 139 0.840 52.265 21.130 -8.196 -99.200 -91.000 PHE 145 1.000 56.941 16.204 -12.768 -99.200 -91.000 TYR 148 0.840 62.513 24.293 -24.480 -99.200 -91.000 TYR 179 0.840 73.131 22.058 4.775 -99.200 -91.000 PHE 197 1.000 60.771 10.985 16.080 -99.200 -91.000 PHE 228 1.000 66.477 1.249 11.054 -99.200 -91.000 PHE 234 1.000 73.017 10.808 3.153 -99.200 -91.000 PHE 245 1.000 62.618 -0.009 20.972 -99.200 -91.000 TYR 263 0.840 68.568 21.674 18.781 -99.200 -91.000 PHE 265 1.000 66.178 18.490 13.339 -99.200 -91.000 HIS 282 0.900 66.755 17.027 29.124 -99.200 -91.000 TRP 285 1.040 68.195 21.017 26.690 -99.200 -91.000 TRP6 285 1.020 68.768 20.410 28.903 -99.200 -91.000 PHE 305 1.000 54.263 19.474 33.165 -99.200 -91.000 TRP 313 1.040 55.733 20.930 17.868 -99.200 -91.000 TRP6 313 1.020 53.661 20.108 18.670 -99.200 -91.000 PHE 318 1.000 64.073 25.857 -0.913 -99.200 -91.000 TRP 321 1.040 68.284 26.463 2.814 -99.200 -91.000 TRP6 321 1.020 70.385 27.001 3.758 -99.200 -91.000 TYR 334 0.840 76.975 18.425 -5.957 -99.200 -91.000 PHE 344 1.000 70.475 13.524 0.001 -99.200 -91.000 HIS 347 0.900 65.697 3.445 -7.783 -99.200 -91.000 PHE 351 1.000 59.239 14.731 -19.719 -99.200 -91.000 PHE 358 1.000 54.552 11.250 -10.004 -99.200 -91.000 HIS 362 0.900 52.973 6.079 -5.533 -99.200 -91.000