============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 1 1.000 33.990 50.962 63.204 -99.200 -91.000 PHE 13 1.000 54.412 52.892 65.103 -99.200 -91.000 PHE 18 1.000 51.474 57.803 63.756 -99.200 -91.000 TRP 22 1.040 53.336 60.819 59.444 -99.200 -91.000 TRP6 22 1.020 54.023 58.904 58.223 -99.200 -91.000 TYR 23 0.840 50.265 65.413 52.689 -99.200 -91.000 PHE 32 1.000 29.279 66.458 57.428 -99.200 -91.000 PHE 35 1.000 37.012 63.542 48.333 -99.200 -91.000 HIS 40 0.900 45.372 64.966 60.640 -99.200 -91.000 PHE 42 1.000 49.842 62.671 63.659 -99.200 -91.000 HIS 43 0.900 56.972 67.737 69.710 -99.200 -91.000 TRP 56 1.040 35.332 72.262 72.375 -99.200 -91.000 TRP6 56 1.020 34.212 74.362 72.415 -99.200 -91.000 PHE 65 1.000 31.519 79.928 64.297 -99.200 -91.000 PHE 66 1.000 30.327 81.275 71.306 -99.200 -91.000 PHE 74 1.000 45.789 58.919 69.905 -99.200 -91.000 TYR 85 0.840 46.156 51.817 75.701 -99.200 -91.000 HIS 87 0.900 41.994 55.117 77.447 -99.200 -91.000 TYR 91 0.840 38.394 72.114 81.269 -99.200 -91.000 HIS 93 0.900 34.443 65.129 81.049 -99.200 -91.000 TYR 94 0.840 38.310 62.750 73.159 -99.200 -91.000 TRP 98 1.040 44.688 56.511 66.807 -99.200 -91.000 TRP6 98 1.020 46.310 57.950 65.915 -99.200 -91.000 TYR 99 0.840 43.332 48.750 69.163 -99.200 -91.000 TYR 112 0.840 52.286 50.992 54.862 -99.200 -91.000 PHE 114 1.000 45.143 49.929 57.088 -99.200 -91.000 TYR 116 0.840 39.965 48.453 64.026 -99.200 -91.000 TYR 117 0.840 39.196 56.054 63.608 -99.200 -91.000 TRP 124 1.040 27.344 55.173 69.180 -99.200 -91.000 TRP6 124 1.020 28.543 55.391 67.156 -99.200 -91.000 TYR 127 0.840 31.890 58.458 69.053 -99.200 -91.000 TYR 133 0.840 47.459 58.998 60.273 -99.200 -91.000 PHE 158 1.000 43.407 50.192 50.562 -99.200 -91.000 PHE 161 1.000 40.059 50.671 54.380 -99.200 -91.000