============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 91 rings ring int. center anis. iso. HIS 23 0.900 76.394 29.417 -1.224 -99.200 -91.000 PHE 27 1.000 72.069 43.112 -0.022 -99.200 -91.000 PHE 32 1.000 76.763 55.742 7.830 -99.200 -91.000 PHE 42 1.000 88.530 68.731 12.082 -99.200 -91.000 TRP 51 1.040 72.666 55.131 -5.418 -99.200 -91.000 TRP6 51 1.020 72.548 55.094 -3.058 -99.200 -91.000 TRP 55 1.040 77.240 52.002 -3.497 -99.200 -91.000 TRP6 55 1.020 77.861 54.279 -3.683 -99.200 -91.000 TYR 60 0.840 84.195 43.669 4.659 -99.200 -91.000 TYR 67 0.840 99.205 55.457 16.805 -99.200 -91.000 PHE 72 1.000 103.849 43.666 20.420 -99.200 -91.000 PHE 75 1.000 101.386 38.748 18.406 -99.200 -91.000 TRP 81 1.040 92.749 43.684 17.939 -99.200 -91.000 TRP6 81 1.020 90.516 42.912 18.171 -99.200 -91.000 TYR 93 0.840 81.389 54.413 1.992 -99.200 -91.000 TRP 97 1.040 77.668 39.752 6.435 -99.200 -91.000 TRP6 97 1.020 78.721 41.584 7.493 -99.200 -91.000 TRP 111 1.040 80.676 45.355 15.788 -99.200 -91.000 TRP6 111 1.020 80.881 44.400 17.942 -99.200 -91.000 TYR 113 0.840 84.387 51.293 13.959 -99.200 -91.000 PHE 117 1.000 84.230 56.885 21.989 -99.200 -91.000 TYR 118 0.840 93.453 54.702 19.217 -99.200 -91.000 TYR 127 0.840 85.006 44.198 14.680 -99.200 -91.000 TYR 131 0.840 81.852 32.847 9.691 -99.200 -91.000 TYR 134 0.840 73.970 29.157 8.017 -99.200 -91.000 TYR 145 0.840 82.585 54.979 15.907 -99.200 -91.000 PHE 150 1.000 91.116 62.746 10.531 -99.200 -91.000 PHE 152 1.000 83.982 60.897 18.598 -99.200 -91.000 HIS 156 0.900 79.143 73.583 23.494 -99.200 -91.000 TRP 176 1.040 70.878 53.881 4.848 -99.200 -91.000 TRP6 176 1.020 70.681 51.535 4.693 -99.200 -91.000 HIS 178 0.900 63.034 54.639 12.031 -99.200 -91.000 PHE 183 1.000 62.701 50.079 1.570 -99.200 -91.000 PHE 184 1.000 69.057 46.308 2.439 -99.200 -91.000 PHE 194 1.000 76.117 43.295 18.102 -99.200 -91.000 HIS 206 0.900 74.139 56.329 19.400 -99.200 -91.000 PHE 216 1.000 68.825 52.460 21.267 -99.200 -91.000 TRP 230 1.040 87.749 54.136 28.848 -99.200 -91.000 TRP6 230 1.020 86.370 53.784 26.970 -99.200 -91.000 HIS 261 0.900 87.978 78.421 7.463 -99.200 -91.000 TRP 276 1.040 98.414 58.720 20.170 -99.200 -91.000 TRP6 276 1.020 96.868 57.446 21.427 -99.200 -91.000 PHE 281 1.000 96.282 64.558 34.294 -99.200 -91.000 PHE 285 1.000 90.983 51.228 28.955 -99.200 -91.000 PHE 287 1.000 91.456 55.232 24.584 -99.200 -91.000 PHE 289 1.000 91.670 65.227 19.289 -99.200 -91.000 PHE 297 1.000 74.830 61.827 20.953 -99.200 -91.000 PHE 298 1.000 76.632 62.190 25.703 -99.200 -91.000 PHE 311 1.000 68.219 55.613 32.408 -99.200 -91.000 PHE 327 1.000 95.529 44.760 23.066 -99.200 -91.000 PHE 328 1.000 93.481 49.284 27.265 -99.200 -91.000 TYR 331 0.840 100.116 47.480 22.317 -99.200 -91.000 PHE 336 1.000 102.688 44.970 33.417 -99.200 -91.000 PHE 349 1.000 101.170 47.770 42.444 -99.200 -91.000 HIS 359 0.900 9