============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 7 1.000 -1.331 5.624 114.699 -99.200 -91.000 TYR 12 0.840 7.344 1.544 104.594 -99.200 -91.000 PHE 15 1.000 7.179 -6.842 104.064 -99.200 -91.000 HIS 31 0.900 1.172 -23.244 88.945 -99.200 -91.000 TYR 46 0.840 7.387 -6.402 89.293 -99.200 -91.000 HIS 53 0.900 8.827 -19.197 94.119 -99.200 -91.000 TYR 71 0.840 -14.977 7.288 81.517 -99.200 -91.000 TRP 78 1.040 -12.490 13.953 79.087 -99.200 -91.000 TRP6 78 1.020 -13.582 12.674 80.748 -99.200 -91.000 TYR 79 0.840 -5.966 11.519 84.069 -99.200 -91.000 HIS 91 0.900 1.294 6.122 102.176 -99.200 -91.000 TYR 97 0.840 6.807 -2.355 93.465 -99.200 -91.000 PHE 101 1.000 6.368 -1.177 87.651 -99.200 -91.000 PHE 108 1.000 -5.165 15.454 95.089 -99.200 -91.000 TRP 116 1.040 -15.383 29.651 96.620 -99.200 -91.000 TRP6 116 1.020 -15.562 31.904 97.307 -99.200 -91.000 TYR 117 0.840 -13.550 25.892 104.998 -99.200 -91.000 PHE 118 1.000 -23.392 27.571 100.542 -99.200 -91.000 TYR 138 0.840 -18.711 24.378 112.609 -99.200 -91.000 TYR 153 0.840 -8.241 14.167 115.126 -99.200 -91.000 TYR 171 0.840 -2.967 -0.043 128.109 -99.200 -91.000 TYR 176 0.840 -7.132 5.714 123.762 -99.200 -91.000 TYR 179 0.840 -12.514 5.087 124.604 -99.200 -91.000 TYR 184 0.840 -9.624 10.351 122.336 -99.200 -91.000 TYR 209 0.840 -17.307 12.785 114.514 -99.200 -91.000 TYR 210 0.840 -20.792 4.710 111.482 -99.200 -91.000 PHE 213 1.000 -9.415 8.533 118.513 -99.200 -91.000 HIS 219 0.900 -7.608 10.800 107.275 -99.200 -91.000 PHE 223 1.000 -5.938 12.626 104.148 -99.200 -91.000 TYR 225 0.840 0.717 15.013 112.805 -99.200 -91.000 PHE 229 1.000 -1.320 13.760 101.131 -99.200 -91.000 TYR 244 0.840 -1.764 -6.824 82.030 -99.200 -91.000 HIS 252 0.900 -4.047 -17.078 82.650 -99.200 -91.000 PHE 253 1.000 -6.418 -8.764 82.506 -99.200 -91.000 TYR 271 0.840 -9.548 -20.188 85.449 -99.200 -91.000 TYR 285 0.840 3.423 -22.827 98.987 -99.200 -91.000 PHE 300 1.000 -11.487 -20.018 100.297 -99.200 -91.000 HIS 310 0.900 -17.841 -13.064 113.613 -99.200 -91.000 HIS 316 0.900 -18.908 -0.594 108.330 -99.200 -91.000 TYR 317 0.840 -14.508 -3.752 102.769 -99.200 -91.000 PHE 324 1.000 -14.619 11.179 88.937 -99.200 -91.000 PHE 331 1.000 -17.385 25.938 87.542 -99.200 -91.000 TRP 332 1.040 -11.634 24.835 88.496 -99.200 -91.000 TRP6 332 1.020 -12.949 23.574 86.986 -99.200 -91.000 HIS 338 0.900 -5.200 28.339 88.969 -99.200 -91.000 PHE 350 1.000 -15.156 17.091 102.536 -99.200 -91.000 TYR 352 0.840 -10.928 16.380 97.164 -99.200 -91.000 TYR 353 0.840 -12.538 23.402 93.090 -99.200 -91.000 HIS 356 0.900 -4.959 15.998 86.242 -99.200 -91.000 PHE 358 1.000 -7.133 15.903 81.523 -99.200 -91.000 TYR 368 0.840 -13.553 10.969 97.921 -99.200 -91.000 PHE 376 1.000 -28.536 13.004 99.853 -99.200 -91.000 PHE 377 1.000 -24.501 12.454 96.100 -99.200 -91.000 PHE 382 1.000 -24.224 9.848 84.825 -99.200 -91.000 PHE 390 1.000 -24.530 20.034 86.259 -99.200 -91.000 HIS 397 0.900 -16.823 27.155 92.483 -99.200 -91.000 PHE 407 1.000 -19.526 28.233 82.109 -99.200 -91.000 TYR 409 0.840 -19.675 15.542 79.446 -99.200 -91.000 TRP 416 1.040 -14.786 3.454 94.138 -99.200 -91.000 TRP6 416 1.020 -13.844 1.837 92.695 -99.200 -91.000 TYR 421 0.840 -15.740 -8.302 89.022 -99.200 -91.000 PHE 429 1.000 -10.160 -3.779 110.440 -99.200 -91.000 TYR 432 0.840 -14.579 -3.519 121.906 -99.200 -91.000 PHE 434 1.000 -7.683 -1.123 113.123 -99.200 -91.000 HIS 436 0.900 -13.458 -10.856 117.887 -99.200 -91.000 PHE 437 1.000 -14.006 -9.571 113.562 -99.200 -91.000 TYR 449 0.840 0.937 -18.565 102.682 -99.200 -91.000 PHE 450 1.000 -7.154 -15.992 102.951 -99.200 -91.000 TYR 454 0.840 -9.179 -8.961 103.475 -99.200 -91.000 HIS 459 0.900 -7.891 -1.310 107.670 -99.200 -91.000 TRP 461 1.040 -3.851 5.695 103.358 -99.200 -91.000 TRP6 461 1.020 -3.873 7.703 102.108 -99.200 -91.000