============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 12 1.000 33.703 46.416 77.441 -99.200 -91.000 PHE 17 1.000 38.955 47.908 74.695 -99.200 -91.000 TYR 28 0.840 45.034 54.907 68.220 -99.200 -91.000 PHE 37 1.000 35.064 40.536 68.407 -99.200 -91.000 PHE 45 1.000 43.054 63.205 72.251 -99.200 -91.000 HIS 56 0.900 24.586 69.742 72.542 -99.200 -91.000 HIS 67 0.900 20.177 52.907 71.484 -99.200 -91.000 HIS 70 0.900 21.212 45.028 58.342 -99.200 -91.000 TYR 77 0.840 31.843 45.178 68.364 -99.200 -91.000 TYR 79 0.840 28.293 54.762 74.671 -99.200 -91.000 PHE 80 1.000 36.566 52.576 76.801 -99.200 -91.000 HIS 81 0.900 33.069 59.612 80.391 -99.200 -91.000 TYR 87 0.840 39.455 56.017 75.595 -99.200 -91.000 PHE 92 1.000 40.160 45.609 61.202 -99.200 -91.000 TYR 99 0.840 36.652 58.037 47.269 -99.200 -91.000 HIS 105 0.900 38.822 46.839 41.866 -99.200 -91.000 PHE 108 1.000 33.045 48.805 43.547 -99.200 -91.000 PHE 116 1.000 29.976 46.714 47.414 -99.200 -91.000 HIS 125 0.900 12.537 47.275 55.609 -99.200 -91.000 TYR 126 0.840 18.398 47.135 62.161 -99.200 -91.000 HIS 128 0.900 14.720 54.620 55.437 -99.200 -91.000 HIS 134 0.900 23.963 57.284 56.432 -99.200 -91.000 TYR 146 0.840 37.883 37.014 56.047 -99.200 -91.000 PHE 155 1.000 24.762 54.723 60.960 -99.200 -91.000 TRP 157 1.040 26.516 65.377 58.287 -99.200 -91.000 TRP6 157 1.020 26.136 67.313 59.596 -99.200 -91.000 HIS 160 0.900 14.139 58.135 67.152 -99.200 -91.000 TYR 174 0.840 26.535 59.945 46.275 -99.200 -91.000 HIS 185 0.900 15.601 66.341 55.296 -99.200 -91.000 TRP 192 1.040 18.777 61.826 44.984 -99.200 -91.000 TRP6 192 1.020 17.656 62.505 43.011 -99.200 -91.000 TYR 199 0.840 25.193 57.570 36.777 -99.200 -91.000 PHE 201 1.000 28.363 51.176 45.182 -99.200 -91.000 PHE 208 1.000 21.740 63.729 38.939 -99.200 -91.000 HIS 213 0.900 25.878 74.874 43.859 -99.200 -91.000 HIS 217 0.900 20.117 74.164 42.635 -99.200 -91.000 PHE 227 1.000 20.445 55.945 33.591 -99.200 -91.000 PHE 230 1.000 30.073 52.660 31.181 -99.200 -91.000 TYR 245 0.840 11.499 67.745 41.826 -99.200 -91.000 HIS 246 0.900 5.614 63.547 44.368 -99.200 -91.000 HIS 259 0.900 15.240 46.326 39.240 -99.200 -91.000 TRP 261 1.040 21.288 44.869 37.386 -99.200 -91.000 TRP6 261 1.020 22.246 46.040 39.205 -99.200 -91.000 TYR 274 0.840 26.517 34.391 68.044 -99.200 -91.000