============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 16 1.000 9.019 41.804 30.374 -99.200 -91.000 PHE 20 1.000 2.411 41.177 29.368 -99.200 -91.000 PHE 24 1.000 -2.870 41.384 27.954 -99.200 -91.000 PHE 28 1.000 -4.648 45.835 25.604 -99.200 -91.000 PHE 33 1.000 -5.799 36.617 33.345 -99.200 -91.000 PHE 42 1.000 13.529 35.288 27.218 -99.200 -91.000 TRP 43 1.040 11.123 34.683 22.311 -99.200 -91.000 TRP6 43 1.020 12.362 36.640 22.756 -99.200 -91.000 TYR 48 0.840 -0.391 37.195 27.208 -99.200 -91.000 TRP 63 1.040 7.365 44.268 25.348 -99.200 -91.000 TRP6 63 1.020 6.139 42.257 25.672 -99.200 -91.000 PHE 68 1.000 6.506 46.472 31.263 -99.200 -91.000 PHE 69 1.000 11.415 47.383 29.611 -99.200 -91.000 PHE 70 1.000 11.468 55.124 37.378 -99.200 -91.000 PHE 94 1.000 31.370 44.886 34.780 -99.200 -91.000 PHE 103 1.000 15.463 53.491 18.695 -99.200 -91.000 TYR 105 0.840 8.586 55.827 25.764 -99.200 -91.000 TYR 108 0.840 14.997 58.106 31.296 -99.200 -91.000 TYR 111 0.840 22.217 53.411 31.089 -99.200 -91.000 TRP 113 1.040 13.872 49.079 38.120 -99.200 -91.000 TRP6 113 1.020 15.253 47.365 39.008 -99.200 -91.000 TYR 117 0.840 14.210 49.761 43.037 -99.200 -91.000 PHE 118 1.000 21.038 47.171 42.291 -99.200 -91.000 PHE 122 1.000 25.793 47.913 40.973 -99.200 -91.000 TRP 156 1.040 28.825 34.653 29.382 -99.200 -91.000 TRP6 156 1.020 27.212 33.222 28.361 -99.200 -91.000 HIS 158 0.900 22.133 30.674 31.065 -99.200 -91.000 PHE 161 1.000 16.753 34.594 39.653 -99.200 -91.000 HIS 165 0.900 10.978 32.467 31.250 -99.200 -91.000 HIS 168 0.900 6.280 23.612 35.371 -99.200 -91.000 HIS 179 0.900 17.010 25.843 42.389 -99.200 -91.000 TRP 181 1.040 18.282 37.566 43.023 -99.200 -91.000 TRP6 181 1.020 20.588 37.245 42.588 -99.200 -91.000 TRP 185 1.040 23.432 35.420 46.737 -99.200 -91.000 TRP6 185 1.020 25.446 36.640 47.036 -99.200 -91.000