============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 4 0.840 3.219 -5.915 26.302 -99.200 -91.000 HIS 12 0.900 18.763 -23.867 13.401 -99.200 -91.000 PHE 14 1.000 10.207 -22.957 16.610 -99.200 -91.000 TRP 17 1.040 5.455 -17.505 19.166 -99.200 -91.000 TRP6 17 1.020 5.526 -15.370 20.160 -99.200 -91.000 TRP 25 1.040 -2.746 -16.145 16.174 -99.200 -91.000 TRP6 25 1.020 -1.503 -14.446 15.042 -99.200 -91.000 PHE 29 1.000 -6.911 -15.444 12.311 -99.200 -91.000 TYR 44 0.840 -7.170 -7.687 6.337 -99.200 -91.000 HIS 45 0.900 -12.114 -9.919 3.989 -99.200 -91.000 TRP 74 1.040 7.494 -5.232 0.785 -99.200 -91.000 TRP6 74 1.020 7.857 -3.768 2.639 -99.200 -91.000 TYR 77 0.840 15.493 -7.126 9.653 -99.200 -91.000 PHE 85 1.000 9.835 9.007 14.177 -99.200 -91.000 PHE 88 1.000 8.068 2.251 10.625 -99.200 -91.000 PHE 89 1.000 10.585 7.540 8.042 -99.200 -91.000 PHE 97 1.000 5.115 -3.909 8.663 -99.200 -91.000 PHE 102 1.000 5.200 -6.717 22.219 -99.200 -91.000 TYR 111 0.840 -5.108 1.130 23.396 -99.200 -91.000 PHE 118 1.000 -4.750 -10.325 16.108 -99.200 -91.000 HIS 119 0.900 -1.176 -2.986 14.738 -99.200 -91.000 PHE 122 1.000 -6.760 -10.454 11.826 -99.200 -91.000 HIS 124 0.900 0.001 -2.203 10.004 -99.200 -91.000 PHE 133 1.000 -0.536 -1.630 2.788 -99.200 -91.000 TYR 136 0.840 1.563 4.682 0.623 -99.200 -91.000 TYR 140 0.840 6.002 6.429 5.545 -99.200 -91.000 PHE 154 1.000 4.681 18.960 7.950 -99.200 -91.000 TYR 159 0.840 3.164 3.785 8.732 -99.200 -91.000 TRP 160 1.040 -2.994 8.591 12.833 -99.200 -91.000 TRP6 160 1.020 -2.356 7.164 14.649 -99.200 -91.000 PHE 161 1.000 -4.912 11.456 9.584 -99.200 -91.000 PHE 165 1.000 -5.864 4.465 13.474 -99.200 -91.000 TYR 177 0.840 -5.986 2.101 3.048 -99.200 -91.000 TYR 190 0.840 -14.669 6.603 16.608 -99.200 -91.000 PHE 202 1.000 -4.469 10.297 0.457 -99.200 -91.000 TYR 212 0.840 -0.937 11.733 13.852 -99.200 -91.000 TYR 221 0.840 -11.312 6.915 11.218 -99.200 -91.000 TYR 222 0.840 -7.782 13.106 5.516 -99.200 -91.000 PHE 236 1.000 2.939 12.817 -6.073 -99.200 -91.000 HIS 254 0.900 -8.437 22.035 8.692 -99.200 -91.000 PHE 258 1.000 -13.473 20.721 22.495 -99.200 -91.000