============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 4 0.840 18.493 -6.641 4.747 -99.200 -91.000 PHE 8 1.000 19.432 -5.420 9.777 -99.200 -91.000 PHE 10 1.000 23.357 -8.819 6.307 -99.200 -91.000 TRP 20 1.040 22.596 -3.532 18.908 -99.200 -91.000 TRP6 20 1.020 22.875 -3.263 21.251 -99.200 -91.000 PHE 29 1.000 5.794 -1.637 -2.166 -99.200 -91.000 TYR 30 0.840 4.808 -0.761 -10.836 -99.200 -91.000 TRP 45 1.040 4.705 -3.806 20.355 -99.200 -91.000 TRP6 45 1.020 2.507 -3.243 19.632 -99.200 -91.000 PHE 46 1.000 9.121 -5.884 14.154 -99.200 -91.000 PHE 58 1.000 4.066 -5.033 11.963 -99.200 -91.000 HIS 78 0.900 3.262 2.693 -3.886 -99.200 -91.000 HIS 79 0.900 11.607 5.123 1.128 -99.200 -91.000 TRP 83 1.040 12.220 2.520 13.814 -99.200 -91.000 TRP6 83 1.020 13.948 3.922 12.971 -99.200 -91.000 PHE 95 1.000 13.498 -7.470 9.708 -99.200 -91.000 PHE 98 1.000 10.663 -6.816 3.289 -99.200 -91.000 PHE 100 1.000 8.064 -6.204 -2.244 -99.200 -91.000 PHE 118 1.000 21.960 9.164 17.841 -99.200 -91.000 TYR 127 0.840 11.458 2.224 30.507 -99.200 -91.000 PHE 138 1.000 9.716 -1.516 28.293 -99.200 -91.000 TYR 146 0.840 9.883 6.949 12.164 -99.200 -91.000 TYR 149 0.840 18.571 11.289 22.166 -99.200 -91.000 TRP 166 1.040 20.311 -3.932 27.899 -99.200 -91.000 TRP6 166 1.020 20.417 -5.766 26.373 -99.200 -91.000 TYR 175 0.840 16.415 2.032 38.418 -99.200 -91.000 TYR 187 0.840 30.563 0.601 21.084 -99.200 -91.000 TYR 189 0.840 29.324 -9.352 22.216 -99.200 -91.000 TYR 193 0.840 19.021 -10.870 25.418 -99.200 -91.000 TRP 198 1.040 29.343 -3.380 14.290 -99.200 -91.000 TRP6 198 1.020 27.944 -3.815 12.401 -99.200 -91.000 PHE 200 1.000 32.586 -1.705 16.866 -99.200 -91.000 TYR 203 0.840 26.582 3.176 10.558 -99.200 -91.000 PHE 217 1.000 26.791 9.949 38.725 -99.200 -91.000 PHE 221 1.000 24.020 10.969 44.195 -99.200 -91.000 PHE 227 1.000 30.014 8.613 35.066 -99.200 -91.000 TYR 231 0.840 31.093 9.603 29.283 -99.200 -91.000 TYR 242 0.840 33.043 4.060 15.035 -99.200 -91.000 HIS 246 0.900 33.631 16.280 13.926 -99.200 -91.000 PHE 248 1.000 28.677 16.451 18.570 -99.200 -91.000 TRP 256 1.040 16.274 13.614 40.899 -99.200 -91.000 TRP6 256 1.020 16.239 14.289 43.180 -99.200 -91.000 TYR 266 0.840 31.563 12.650 39.361 -99.200 -91.000 TYR 283 0.840 32.944 18.449 19.169 -99.200 -91.000 PHE 284 1.000 28.264 18.634 29.094 -99.200 -91.000 PHE 287 1.000 20.314 16.060 24.851 -99.200 -91.000 TYR 296 0.840 7.465 14.140 34.199 -99.200 -91.000 TRP 300 1.040 8.736 9.561 37.596 -99.200 -91.000 TRP6 300 1.020 8.413 11.736 38.457 -99.200 -91.000 HIS 301 0.900 12.479 5.722 31.691 -99.200 -91.000 HIS 307 0.900 12.800 10.639 23.432 -99.200 -91.000 TRP 324 1.040 27.306 16.432 8.411 -99.200 -91.000 TRP6 324 1.020 26.740 14.471 9.616 -99.200 -91.000