============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. HIS 4 0.900 59.925 28.562 38.172 -99.200 -91.000 PHE 7 1.000 61.238 27.789 48.843 -99.200 -91.000 HIS 13 0.900 61.968 13.510 59.079 -99.200 -91.000 HIS 15 0.900 69.588 20.788 56.952 -99.200 -91.000 TYR 17 0.840 58.142 21.811 60.827 -99.200 -91.000 HIS 31 0.900 54.566 34.936 44.171 -99.200 -91.000 TYR 35 0.840 61.588 22.184 49.050 -99.200 -91.000 PHE 41 1.000 62.619 14.207 54.152 -99.200 -91.000 TYR 55 0.840 69.184 16.051 46.586 -99.200 -91.000 PHE 59 1.000 74.766 13.447 53.525 -99.200 -91.000 HIS 67 0.900 85.302 19.894 56.068 -99.200 -91.000 TYR 70 0.840 78.459 21.414 52.902 -99.200 -91.000 TYR 95 0.840 71.425 30.221 49.423 -99.200 -91.000 PHE 98 1.000 74.328 19.669 53.701 -99.200 -91.000 PHE 100 1.000 77.966 27.633 51.528 -99.200 -91.000 TRP 110 1.040 69.382 29.291 35.781 -99.200 -91.000 TRP6 110 1.020 68.709 27.817 37.511 -99.200 -91.000 PHE 121 1.000 72.239 29.779 67.759 -99.200 -91.000 HIS 126 0.900 80.124 42.307 64.364 -99.200 -91.000 TYR 127 0.840 77.415 32.898 67.070 -99.200 -91.000 PHE 130 1.000 77.668 25.939 59.500 -99.200 -91.000 TRP 134 1.040 84.089 23.987 60.707 -99.200 -91.000 TRP6 134 1.020 83.532 25.765 59.248 -99.200 -91.000 HIS 141 0.900 86.325 28.441 56.537 -99.200 -91.000 HIS 149 0.900 91.826 26.678 48.244 -99.200 -91.000 TYR 159 0.840 78.318 26.419 37.971 -99.200 -91.000 TYR 168 0.840 80.933 31.292 46.429 -99.200 -91.000 TRP 169 1.040 82.238 28.208 53.973 -99.200 -91.000 TRP6 169 1.020 82.491 26.052 53.048 -99.200 -91.000 PHE 179 1.000 62.688 29.714 58.046 -99.200 -91.000 PHE 184 1.000 67.591 29.793 71.193 -99.200 -91.000 PHE 187 1.000 78.676 37.672 70.244 -99.200 -91.000 PHE 191 1.000 73.942 38.118 63.255 -99.200 -91.000 PHE 195 1.000 72.324 38.523 58.527 -99.200 -91.000 PHE 197 1.000 68.015 37.396 63.560 -99.200 -91.000 TRP 206 1.040 46.834 14.349 75.967 -99.200 -91.000 TRP6 206 1.020 47.439 15.884 77.647 -99.200 -91.000 PHE 224 1.000 67.228 3.648 61.800 -99.200 -91.000 HIS 227 0.900 67.264 6.999 72.617 -99.200 -91.000 PHE 230 1.000 65.139 9.923 78.928 -99.200 -91.000 PHE 231 1.000 61.187 7.658 75.278 -99.200 -91.000 PHE 238 1.000 58.554 13.076 86.353 -99.200 -91.000 TRP 243 1.040 55.342 16.308 88.183 -99.200 -91.000 TRP6 243 1.020 55.721 18.111 86.671 -99.200 -91.000 HIS 244 0.900 48.436 12.274 82.288 -99.200 -91.000 PHE 251 1.000 62.694 4.417 63.087 -99.200 -91.000 HIS 267 0.900 49.732 8.529 73.259 -99.200 -91.000 TRP 269 1.040 53.467 8.224 64.913 -99.200 -91.000 TRP6 269 1.020 55.386 9.121 63.925 -99.200 -91.000 PHE 272 1.000 56.502 16.599 70.403 -99.200 -91.000 HIS 273 0.900 48.936 21.573 68.468 -99.200 -91.000 HIS 278 0.900 46.128 21.240 77.631 -99.200 -91.000 HIS 285 0.900 65.203 15.964 70.606 -99.200 -91.000 PHE 295 1.000 62.870 28.018 75.212 -99.200 -91.000 HIS 306 0.900 72.436 11.448 76.964 -99.200 -91.000 PHE 307 1.000 68.819 9.988 75.502 -99.200 -91.000 TYR 376 0.840 66.521 39.661 48.162 -99.200 -91.000