============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 5 1.000 2.142 16.876 37.831 -99.200 -91.000 TYR 6 0.840 3.784 13.263 45.852 -99.200 -91.000 PHE 11 1.000 8.904 10.964 45.939 -99.200 -91.000 HIS 14 0.900 -2.696 19.786 47.330 -99.200 -91.000 TYR 16 0.840 -4.508 17.494 39.951 -99.200 -91.000 TYR 28 0.840 -6.763 20.927 38.992 -99.200 -91.000 PHE 29 1.000 0.810 20.922 40.616 -99.200 -91.000 TRP 42 1.040 3.047 11.220 32.316 -99.200 -91.000 TRP6 42 1.020 0.865 12.150 32.344 -99.200 -91.000 TYR 45 0.840 4.563 21.237 27.617 -99.200 -91.000 TYR 50 0.840 -0.733 21.531 26.772 -99.200 -91.000 HIS 53 0.900 13.173 26.778 31.027 -99.200 -91.000 TYR 55 0.840 11.253 21.190 32.917 -99.200 -91.000 PHE 56 1.000 10.458 11.459 27.474 -99.200 -91.000 TYR 62 0.840 11.247 11.341 37.475 -99.200 -91.000 TYR 65 0.840 13.975 22.640 41.142 -99.200 -91.000 TRP 68 1.040 11.348 18.044 36.725 -99.200 -91.000 TRP6 68 1.020 10.522 17.481 38.838 -99.200 -91.000 PHE 71 1.000 15.224 28.661 34.786 -99.200 -91.000 HIS 84 0.900 4.280 5.267 16.105 -99.200 -91.000 PHE 88 1.000 8.572 5.949 18.041 -99.200 -91.000 TYR 93 0.840 13.282 18.649 4.934 -99.200 -91.000 PHE 98 1.000 8.918 20.489 5.962 -99.200 -91.000 PHE 116 1.000 21.795 12.611 10.351 -99.200 -91.000 HIS 117 0.900 30.185 14.678 9.647 -99.200 -91.000 HIS 122 0.900 18.561 26.852 10.480 -99.200 -91.000 TRP 131 1.040 10.499 11.307 16.506 -99.200 -91.000 TRP6 131 1.020 12.572 10.203 16.059 -99.200 -91.000 TYR 134 0.840 16.650 15.349 24.949 -99.200 -91.000 TYR 139 0.840 19.746 10.972 23.843 -99.200 -91.000 TYR 144 0.840 13.118 23.376 22.782 -99.200 -91.000 TYR 151 0.840 6.992 20.206 14.792 -99.200 -91.000 TYR 154 0.840 14.537 29.397 15.556 -99.200 -91.000 TRP 157 1.040 12.329 22.964 17.428 -99.200 -91.000 TRP6 157 1.020 12.828 22.881 15.169 -99.200 -91.000 PHE 173 1.000 11.926 3.057 31.478 -99.200 -91.000 TYR 174 0.840 9.775 -3.789 29.967 -99.200 -91.000