============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 2 1.000 2.547 51.758 155.020 -99.200 -91.000 TYR 18 0.840 6.336 43.341 168.879 -99.200 -91.000 HIS 52 0.900 16.691 46.468 172.010 -99.200 -91.000 PHE 54 1.000 13.195 51.389 175.478 -99.200 -91.000 HIS 61 0.900 7.806 67.980 188.738 -99.200 -91.000 HIS 63 0.900 9.338 73.191 187.450 -99.200 -91.000 PHE 64 1.000 10.998 72.165 178.856 -99.200 -91.000 TRP 72 1.040 15.613 81.383 185.346 -99.200 -91.000 TRP6 72 1.020 14.610 80.756 187.392 -99.200 -91.000 PHE 75 1.000 7.040 76.577 176.054 -99.200 -91.000 TYR 90 0.840 7.243 70.157 176.518 -99.200 -91.000 PHE 91 1.000 1.338 65.659 180.887 -99.200 -91.000 TYR 122 0.840 2.355 72.264 172.564 -99.200 -91.000 PHE 124 1.000 0.906 74.497 177.577 -99.200 -91.000 TRP 125 1.040 1.653 69.636 185.321 -99.200 -91.000 TRP6 125 1.020 0.397 68.151 186.654 -99.200 -91.000 HIS 135 0.900 -8.718 83.856 187.407 -99.200 -91.000 HIS 140 0.900 -11.364 70.460 183.078 -99.200 -91.000 PHE 147 1.000 -6.819 72.872 187.584 -99.200 -91.000 PHE 150 1.000 5.802 74.426 194.484 -99.200 -91.000 PHE 159 1.000 2.533 78.135 191.802 -99.200 -91.000 PHE 161 1.000 2.820 78.416 202.031 -99.200 -91.000 HIS 163 0.900 -4.533 79.626 202.913 -99.200 -91.000 HIS 184 0.900 7.951 70.844 196.663 -99.200 -91.000 TYR 209 0.840 18.709 71.583 200.929 -99.200 -91.000 PHE 228 1.000 -6.102 69.163 203.977 -99.200 -91.000 HIS 237 0.900 1.858 62.387 190.097 -99.200 -91.000 HIS 240 0.900 9.210 67.154 193.943 -99.200 -91.000 HIS 267 0.900 16.453 64.790 190.684 -99.200 -91.000 TYR 268 0.840 14.468 63.231 194.675 -99.200 -91.000 PHE 271 1.000 23.516 62.471 190.852 -99.200 -91.000 PHE 276 1.000 23.224 67.946 198.021 -99.200 -91.000 TYR 281 0.840 27.173 75.869 196.655 -99.200 -91.000 TRP 299 1.040 17.564 52.400 192.360 -99.200 -91.000 TRP6 299 1.020 16.683 51.978 190.213 -99.200 -91.000 HIS 314 0.900 15.501 70.639 182.486 -99.200 -91.000 PHE 328 1.000 20.679 75.260 204.988 -99.200 -91.000 TRP 331 1.040 16.006 78.867 192.272 -99.200 -91.000 TRP6 331 1.020 15.565 77.088 190.777 -99.200 -91.000 TYR 349 0.840 18.526 46.318 180.093 -99.200 -91.000 HIS 350 0.900 22.871 48.085 180.227 -99.200 -91.000 PHE 371 1.000 -0.990 63.234 185.132 -99.200 -91.000 TYR 374 0.840 -2.746 52.814 177.662 -99.200 -91.000 PHE 388 1.000 7.164 55.219 166.363 -99.200 -91.000 TYR 397 0.840 25.730 58.255 176.600 -99.200 -91.000 TYR 405 0.840 21.126 68.725 171.450 -99.200 -91.000 TYR 406 0.840 19.701 69.721 180.159 -99.200 -91.000 HIS 408 0.900 21.606 79.237 181.219 -99.200 -91.000 TYR 413 0.840 21.334 63.333 186.095 -99.200 -91.000 PHE 418 1.000 24.059 58.962 182.054 -99.200 -91.000 HIS 424 0.900 17.779 57.676 163.794 -99.200 -91.000 HIS 431 0.900 14.715 61.193 161.847 -99.200 -91.000 TYR 433 0.840 18.712 63.424 169.120 -99.200 -91.000 HIS 436 0.900 27.532 61.326 165.382 -99.200 -91.000