============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. HIS 14 0.900 -7.526 30.062 9.278 -99.200 -91.000 PHE 15 1.000 -10.151 25.778 2.945 -99.200 -91.000 TRP 19 1.040 -0.303 40.708 4.929 -99.200 -91.000 TRP6 19 1.020 1.996 40.510 5.369 -99.200 -91.000 HIS 20 0.900 -4.197 33.976 7.247 -99.200 -91.000 TYR 23 0.840 0.680 32.450 18.523 -99.200 -91.000 TRP 43 1.040 3.924 27.345 -1.004 -99.200 -91.000 TRP6 43 1.020 6.086 26.398 -1.051 -99.200 -91.000 PHE 46 1.000 12.151 34.353 2.153 -99.200 -91.000 PHE 56 1.000 12.241 45.207 -1.515 -99.200 -91.000 TYR 57 0.840 21.699 50.873 -2.698 -99.200 -91.000 TRP 60 1.040 23.495 43.755 9.478 -99.200 -91.000 TRP6 60 1.020 24.161 42.020 8.000 -99.200 -91.000 TYR 63 0.840 17.448 44.054 2.691 -99.200 -91.000 PHE 67 1.000 13.188 46.351 3.184 -99.200 -91.000 PHE 74 1.000 6.012 40.990 2.448 -99.200 -91.000 TRP 75 1.040 14.316 40.837 3.916 -99.200 -91.000 TRP6 75 1.020 14.870 39.192 2.304 -99.200 -91.000 HIS 82 0.900 18.318 31.977 12.866 -99.200 -91.000 PHE 99 1.000 7.597 44.649 -15.941 -99.200 -91.000 TYR 103 0.840 1.960 33.738 -14.964 -99.200 -91.000 PHE 105 1.000 8.399 25.756 -10.597 -99.200 -91.000 TYR 108 0.840 16.863 26.419 -4.905 -99.200 -91.000 PHE 111 1.000 15.779 30.213 2.518 -99.200 -91.000 TYR 120 0.840 20.545 38.128 9.967 -99.200 -91.000 PHE 127 1.000 16.184 23.780 -10.088 -99.200 -91.000 PHE 138 1.000 27.810 31.976 -8.194 -99.200 -91.000 HIS 139 0.900 24.374 34.336 -4.894 -99.200 -91.000 PHE 144 1.000 21.071 39.853 3.041 -99.200 -91.000 PHE 162 1.000 26.590 43.776 -10.058 -99.200 -91.000 TRP 166 1.040 21.069 37.259 -3.712 -99.200 -91.000 TRP6 166 1.020 18.704 37.397 -3.675 -99.200 -91.000 TRP 167 1.040 22.139 34.922 1.779 -99.200 -91.000 TRP6 167 1.020 20.216 34.824 0.393 -99.200 -91.000 TYR 168 0.840 24.985 41.041 -3.959 -99.200 -91.000 HIS 172 0.900 23.694 39.517 -9.693 -99.200 -91.000 TYR 180 0.840 9.070 46.689 -9.963 -99.200 -91.000 HIS 185 0.900 18.266 45.613 -15.961 -99.200 -91.000 PHE 188 1.000 26.672 42.485 -15.964 -99.200 -91.000 TRP 194 1.040 16.588 32.489 -11.211 -99.200 -91.000 TRP6 194 1.020 16.451 32.175 -8.873 -99.200 -91.000 TYR 200 0.840 24.225 38.133 -14.783 -99.200 -91.000 TYR 202 0.840 12.187 41.106 -18.598 -99.200 -91.000 TYR 204 0.840 12.193 37.342 -13.594 -99.200 -91.000