============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 27 1.000 29.357 102.734 40.208 -99.200 -91.000 PHE 29 1.000 33.722 98.860 42.024 -99.200 -91.000 TYR 32 0.840 25.354 101.064 43.300 -99.200 -91.000 TRP 33 1.040 24.895 92.769 45.345 -99.200 -91.000 TRP6 33 1.020 25.087 90.412 45.438 -99.200 -91.000 TRP 36 1.040 33.507 90.593 35.195 -99.200 -91.000 TRP6 36 1.020 34.569 91.977 33.582 -99.200 -91.000 TRP 47 1.040 24.615 86.791 35.434 -99.200 -91.000 TRP6 47 1.020 25.116 85.142 37.061 -99.200 -91.000 TYR 60 0.840 32.316 82.491 39.859 -99.200 -91.000 PHE 68 1.000 35.087 82.222 32.185 -99.200 -91.000 TYR 80 0.840 41.036 93.737 39.365 -99.200 -91.000 TYR 94 0.840 34.585 87.419 27.798 -99.200 -91.000 TYR 95 0.840 29.139 93.701 26.155 -99.200 -91.000 PHE 101 1.000 21.091 91.914 45.799 -99.200 -91.000 TYR 104 0.840 11.294 97.417 51.915 -99.200 -91.000 HIS 106 0.900 12.321 89.605 46.832 -99.200 -91.000 TYR 107 0.840 14.531 97.970 40.418 -99.200 -91.000 TYR 111 0.840 23.960 103.993 34.757 -99.200 -91.000 TRP 112 1.040 24.309 96.656 30.763 -99.200 -91.000 TRP6 112 1.020 24.434 94.426 29.991 -99.200 -91.000 PHE 131 1.000 43.975 96.756 -0.609 -99.200 -91.000 TYR 154 0.840 40.046 93.360 10.326 -99.200 -91.000 PHE 155 1.000 42.338 85.699 13.870 -99.200 -91.000 TRP 163 1.040 35.537 107.925 7.010 -99.200 -91.000 TRP6 163 1.020 36.600 107.712 4.906 -99.200 -91.000 HIS 173 0.900 25.508 104.742 6.703 -99.200 -91.000 PHE 175 1.000 28.287 99.172 4.956 -99.200 -91.000 TYR 185 0.840 37.065 88.395 12.046 -99.200 -91.000 TYR 203 0.840 36.138 114.425 1.672 -99.200 -91.000 HIS 209 0.900 44.267 94.316 13.876 -99.200 -91.000