============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 60.055 28.442 -15.788 -99.200 -91.000 PHE 4 1.000 61.197 33.235 -9.907 -99.200 -91.000 TYR 18 0.840 61.673 26.694 6.735 -99.200 -91.000 PHE 33 1.000 48.196 44.749 1.465 -99.200 -91.000 HIS 37 0.900 49.909 41.898 5.144 -99.200 -91.000 HIS 42 0.900 50.021 37.874 8.027 -99.200 -91.000 HIS 43 0.900 46.440 42.153 11.643 -99.200 -91.000 HIS 51 0.900 49.609 20.166 20.990 -99.200 -91.000 TYR 53 0.840 41.638 22.191 16.081 -99.200 -91.000 TYR 59 0.840 40.533 20.348 11.557 -99.200 -91.000 TRP 70 1.040 53.892 25.949 14.977 -99.200 -91.000 TRP6 70 1.020 54.350 27.521 13.258 -99.200 -91.000 TYR 71 0.840 58.108 22.466 21.019 -99.200 -91.000 HIS 78 0.900 66.916 36.898 14.697 -99.200 -91.000 HIS 79 0.900 62.844 37.364 13.876 -99.200 -91.000 PHE 82 1.000 54.467 26.407 21.949 -99.200 -91.000 PHE 90 1.000 35.955 28.537 30.908 -99.200 -91.000 PHE 98 1.000 36.307 24.276 21.425 -99.200 -91.000 HIS 108 0.900 43.923 11.561 17.704 -99.200 -91.000 TRP 124 1.040 44.848 27.973 35.524 -99.200 -91.000 TRP6 124 1.020 43.602 26.053 34.930 -99.200 -91.000 TYR 133 0.840 30.181 27.491 32.459 -99.200 -91.000 PHE 137 1.000 46.373 23.603 31.509 -99.200 -91.000 PHE 145 1.000 55.059 34.913 21.498 -99.200 -91.000 TYR 153 0.840 57.902 28.760 8.712 -99.200 -91.000 HIS 167 0.900 54.436 47.058 -0.274 -99.200 -91.000 PHE 173 1.000 45.951 33.352 -10.079 -99.200 -91.000 TYR 189 0.840 57.275 38.160 -11.955 -99.200 -91.000 TRP 200 1.040 42.360 40.684 -0.854 -99.200 -91.000 TRP6 200 1.020 43.384 40.961 1.270 -99.200 -91.000 TYR 217 0.840 31.702 35.703 8.822 -99.200 -91.000 PHE 223 1.000 46.941 42.748 22.548 -99.200 -91.000 PHE 224 1.000 39.750 44.437 26.965 -99.200 -91.000 TYR 231 0.840 43.016 37.827 35.088 -99.200 -91.000 PHE 237 1.000 44.317 33.538 33.075 -99.200 -91.000 PHE 240 1.000 40.924 32.925 27.740 -99.200 -91.000 TYR 248 0.840 33.086 35.787 24.310 -99.200 -91.000 TYR 249 0.840 40.053 34.390 19.680 -99.200 -91.000 PHE 251 1.000 46.084 34.511 22.220 -99.200 -91.000 PHE 254 1.000 52.171 35.619 26.201 -99.200 -91.000 TYR 263 0.840 31.036 36.978 20.569 -99.200 -91.000 HIS 264 0.900 36.652 31.172 16.677 -99.200 -91.000 PHE 266 1.000 28.916 39.968 15.786 -99.200 -91.000 PHE 279 1.000 38.784 47.160 19.650 -99.200 -91.000 TYR 282 0.840 31.537 47.868 12.518 -99.200 -91.000 PHE 292 1.000 35.074 35.247 28.478 -99.200 -91.000 TYR 296 0.840 31.874 33.475 31.687 -99.200 -91.000 TYR 310 0.840 37.984 34.445 12.932 -99.200 -91.000 HIS 317 0.900 35.623 20.571 9.162 -99.200 -91.000 PHE 318 1.000 42.123 24.463 8.634 -99.200 -91.000 HIS 323 0.900 41.691 24.522 -10.597 -99.200 -91.000 HIS 326 0.900 43.973 23.990 -14.808 -99.200 -91.000 PHE 335 1.000 44.147 27.433 5.579 -99.200 -91.000 HIS 338 0.900 39.516 25.806 12.476 -99.200 -91.000 PHE 340 1.000 50.396 31.768 12.350 -99.200 -91.000 PHE 342 1.000 45.421 22.739 12.683 -99.200 -91.000 HIS 361 0.900 51.534 15.848 6.561 -99.200 -91.000 PHE 366 1.000 42.142 19.796 6.591 -99.200 -91.000