============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 10 1.000 135.353 13.676 80.911 -99.200 -91.000 TYR 11 0.840 134.628 15.843 71.825 -99.200 -91.000 PHE 19 1.000 130.538 22.044 74.230 -99.200 -91.000 PHE 21 1.000 119.217 23.758 77.305 -99.200 -91.000 PHE 25 1.000 125.932 9.975 68.476 -99.200 -91.000 HIS 26 0.900 126.432 16.575 60.163 -99.200 -91.000 HIS 30 0.900 134.150 12.880 52.069 -99.200 -91.000 PHE 54 1.000 130.909 26.076 70.507 -99.200 -91.000 TRP 58 1.040 136.038 9.150 67.572 -99.200 -91.000 TRP6 58 1.020 135.595 9.201 69.891 -99.200 -91.000 PHE 70 1.000 124.174 28.214 62.337 -99.200 -91.000 PHE 87 1.000 114.076 43.563 68.153 -99.200 -91.000 TRP 100 1.040 117.273 13.960 57.079 -99.200 -91.000 TRP6 100 1.020 117.342 14.969 54.944 -99.200 -91.000 TRP 110 1.040 113.408 30.888 74.971 -99.200 -91.000 TRP6 110 1.020 115.216 29.452 75.426 -99.200 -91.000 HIS 112 0.900 112.056 37.926 72.645 -99.200 -91.000 TRP 113 1.040 108.167 39.005 63.876 -99.200 -91.000 TRP6 113 1.020 109.372 39.381 61.873 -99.200 -91.000 PHE 131 1.000 119.878 31.347 63.436 -99.200 -91.000 TYR 143 0.840 110.123 26.417 58.832 -99.200 -91.000 TYR 155 0.840 97.848 38.722 66.459 -99.200 -91.000 PHE 160 1.000 94.420 38.836 72.611 -99.200 -91.000 TRP 162 1.040 93.479 30.578 63.592 -99.200 -91.000 TRP6 162 1.020 94.204 28.389 63.051 -99.200 -91.000 TYR 166 0.840 102.096 35.521 72.563 -99.200 -91.000 PHE 171 1.000 110.617 24.604 74.970 -99.200 -91.000 TYR 189 0.840 97.913 27.873 66.568 -99.200 -91.000 TYR 190 0.840 97.498 34.887 74.942 -99.200 -91.000 PHE 191 1.000 102.135 31.892 76.383 -99.200 -91.000 PHE 204 1.000 119.573 24.352 53.511 -99.200 -91.000 TYR 207 0.840 117.516 32.520 54.571 -99.200 -91.000 TRP 214 1.040 111.118 32.319 53.648 -99.200 -91.000 TRP6 214 1.020 112.250 32.867 55.643 -99.200 -91.000 HIS 215 0.900 103.929 33.556 51.402 -99.200 -91.000 PHE 223 1.000 94.807 21.807 61.733 -99.200 -91.000 TYR 230 0.840 94.154 19.791 73.168 -99.200 -91.000 PHE 231 1.000 91.707 27.547 76.574 -99.200 -91.000 TYR 234 0.840 103.489 25.827 78.964 -99.200 -91.000 TRP 235 1.040 99.748 19.094 71.340 -99.200 -91.000 TRP6 235 1.020 100.102 19.393 69.028 -99.200 -91.000 TYR 237 0.840 108.725 21.589 78.286 -99.200 -91.000 PHE 244 1.000 104.265 5.032 67.653 -99.200 -91.000 TYR 253 0.840 104.433 14.682 62.143 -99.200 -91.000 TRP 260 1.040 95.805 18.152 76.924 -99.200 -91.000 TRP6 260 1.020 94.456 16.430 77.818 -99.200 -91.000 TRP 262 1.040 92.259 23.368 84.170 -99.200 -91.000 TRP6 262 1.020 90.792 22.439 82.556 -99.200 -91.000 TYR 273 0.840 97.161 14.900 55.445 -99.200 -91.000 TYR 274 0.840 100.467 19.033 62.093 -99.200 -91.000 HIS 278 0.900 95.862 5.724 72.597 -99.200 -91.000 TYR 288 0.840 106.488 20.435 82.968 -99.200 -91.000 PHE 289 1.000 102.276 10.873 80.605 -99.200 -91.000 HIS 291 0.900 111.514 17.435 80.680 -99.200 -91.000 HIS 304 0.900 109.530 2.953 65.267 -99.200 -91.000 TYR 313 0.840 104.574 9.145 90.075 -99.200 -91.000 TYR 329 0.840 104.129 7.142 83.466 -99.200 -91.000 PHE 331 1.000 102.101 4.472 77.722 -99.200 -91.000 HIS 338 0.900 93.735 -4.727 67.800 -99.200 -91.000 TYR 353 0.840 113.544 17.582 96.340 -99.200 -91.000 PHE 356 1.000 114.071 6.798 85.994 -99.200 -91.000 TYR 371 0.840 114.700 -9.334 72.523 -99.200 -91.000 TYR 380 0.840 119.535 18.781 88.635 -99.200 -91.000 PHE 392 1.000 116.304 1.464 83.199 -99.200 -91.000 PHE 411 1.000 131.077 16.269 83.061 -99.200 -91.000 PHE 417 1.000 126.368 12.183 83.590 -99.200 -91.000 PHE 419 1.000 118.163 19.948 80.207 -99.200 -91.000 TYR 432 0.840 129.964 -4.405 70.206 -99.200 -91.000 TYR 440 0.840 121.811 22.840 81.755 -99.200 -91.000 TYR 448 0.840 129.683 7.933 79.810 -99.200 -91.000