============================================================================= 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 59.896 28.059 -15.851 -99.200 -91.000 PHE 4 1.000 61.229 32.984 -9.982 -99.200 -91.000 TYR 20 0.840 61.496 26.573 6.581 -99.200 -91.000 PHE 35 1.000 48.287 44.820 1.249 -99.200 -91.000 HIS 39 0.900 50.005 41.771 4.937 -99.200 -91.000 HIS 44 0.900 50.052 37.805 7.989 -99.200 -91.000 HIS 45 0.900 46.467 42.129 11.375 -99.200 -91.000 HIS 53 0.900 49.473 20.176 20.939 -99.200 -91.000 TYR 55 0.840 41.505 22.267 16.015 -99.200 -91.000 TYR 61 0.840 40.390 20.458 11.549 -99.200 -91.000 TRP 72 1.040 53.788 25.945 14.807 -99.200 -91.000 TRP6 72 1.020 54.171 27.530 13.096 -99.200 -91.000 TYR 73 0.840 57.972 22.405 20.932 -99.200 -91.000 HIS 80 0.900 66.838 36.824 14.513 -99.200 -91.000 HIS 81 0.900 62.786 37.225 13.740 -99.200 -91.000 PHE 84 1.000 54.470 26.310 21.887 -99.200 -91.000 PHE 92 1.000 35.905 28.776 30.807 -99.200 -91.000 PHE 100 1.000 36.142 24.358 21.243 -99.200 -91.000 HIS 111 0.900 43.628 11.646 17.639 -99.200 -91.000 TRP 127 1.040 44.647 28.155 35.404 -99.200 -91.000 TRP6 127 1.020 43.447 26.176 34.897 -99.200 -91.000 TYR 136 0.840 30.137 27.795 32.345 -99.200 -91.000 PHE 140 1.000 46.207 23.749 31.479 -99.200 -91.000 PHE 148 1.000 55.013 34.974 21.293 -99.200 -91.000 TYR 156 0.840 57.793 28.661 8.584 -99.200 -91.000 HIS 170 0.900 54.382 46.983 -0.300 -99.200 -91.000 PHE 176 1.000 45.840 33.417 -10.198 -99.200 -91.000 TYR 192 0.840 57.501 37.900 -12.024 -99.200 -91.000 TRP 204 1.040 42.488 40.667 -1.030 -99.200 -91.000 TRP6 204 1.020 43.503 40.961 1.092 -99.200 -91.000 TYR 221 0.840 31.781 35.790 8.612 -99.200 -91.000 PHE 227 1.000 47.028 42.729 22.425 -99.200 -91.000 PHE 228 1.000 39.856 44.577 26.744 -99.200 -91.000 TYR 235 0.840 43.062 38.002 34.968 -99.200 -91.000 PHE 241 1.000 44.269 33.752 32.958 -99.200 -91.000 PHE 244 1.000 40.880 33.133 27.604 -99.200 -91.000 TYR 253 0.840 32.908 35.793 24.153 -99.200 -91.000 TYR 254 0.840 40.097 34.495 19.516 -99.200 -91.000 PHE 256 1.000 46.029 34.648 22.147 -99.200 -91.000 PHE 259 1.000 52.111 35.598 26.012 -99.200 -91.000 TYR 268 0.840 31.035 37.191 20.394 -99.200 -91.000 HIS 269 0.900 36.638 31.295 16.514 -99.200 -91.000 PHE 271 1.000 29.047 40.228 15.640 -99.200 -91.000 PHE 284 1.000 39.035 47.292 19.469 -99.200 -91.000 TYR 287 0.840 31.697 47.973 12.329 -99.200 -91.000 PHE 297 1.000 34.990 35.434 28.286 -99.200 -91.000 TYR 301 0.840 31.801 33.674 31.518 -99.200 -91.000 TYR 317 0.840 37.965 34.529 12.754 -99.200 -91.000 HIS 324 0.900 35.358 20.712 9.238 -99.200 -91.000 PHE 325 1.000 41.907 24.504 8.650 -99.200 -91.000 HIS 330 0.900 41.574 24.486 -10.682 -99.200 -91.000 HIS 333 0.900 43.846 23.970 -14.856 -99.200 -91.000 PHE 342 1.000 44.053 27.387 5.591 -99.200 -91.000 HIS 345 0.900 39.417 25.875 12.476 -99.200 -91.000 PHE 347 1.000 50.319 31.742 12.276 -99.200 -91.000 PHE 349 1.000 45.284 22.756 12.602 -99.200 -91.000 HIS 368 0.900 51.380 15.799 6.608 -99.200 -91.000 PHE 373 1.000 41.950 19.857 6.544 -99.200 -91.000