============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TYR 4 0.840 111.251 -16.094 28.578 -99.200 -91.000 TYR 18 0.840 108.418 -22.224 22.909 -99.200 -91.000 PHE 21 1.000 100.799 -19.794 33.310 -99.200 -91.000 PHE 26 1.000 104.526 -19.739 30.216 -99.200 -91.000 TYR 35 0.840 98.989 -22.812 16.823 -99.200 -91.000 PHE 68 1.000 86.031 -21.571 43.432 -99.200 -91.000 TRP 73 1.040 91.640 -16.479 42.857 -99.200 -91.000 TRP6 73 1.020 92.857 -14.492 42.485 -99.200 -91.000 TYR 86 0.840 95.813 -0.395 41.072 -99.200 -91.000 HIS 95 0.900 106.822 -6.903 32.034 -99.200 -91.000 TYR 111 0.840 104.607 0.370 19.944 -99.200 -91.000 HIS 118 0.900 94.898 -3.672 19.690 -99.200 -91.000 PHE 126 1.000 93.635 -8.182 34.039 -99.200 -91.000 TYR 128 0.840 85.378 -0.533 36.441 -99.200 -91.000 PHE 129 1.000 85.572 -5.481 35.583 -99.200 -91.000 TRP 132 1.040 83.366 -2.821 40.206 -99.200 -91.000 TRP6 132 1.020 81.606 -2.119 41.652 -99.200 -91.000 TRP 169 1.040 90.106 -13.816 14.334 -99.200 -91.000 TRP6 169 1.020 89.798 -11.894 12.993 -99.200 -91.000 TYR 171 0.840 89.858 -4.411 19.316 -99.200 -91.000 TRP 178 1.040 87.585 -5.213 27.294 -99.200 -91.000 TRP6 178 1.020 86.077 -4.697 25.544 -99.200 -91.000 PHE 205 1.000 96.756 -12.054 31.641 -99.200 -91.000 HIS 236 0.900 86.369 -30.707 32.541 -99.200 -91.000 PHE 244 1.000 81.885 -17.504 21.170 -99.200 -91.000 HIS 253 0.900 78.718 -26.843 18.420 -99.200 -91.000 PHE 279 1.000 68.982 12.026 11.664 -99.200 -91.000 PHE 296 1.000 87.708 3.531 6.365 -99.200 -91.000 PHE 297 1.000 90.014 1.832 17.230 -99.200 -91.000 PHE 310 1.000 70.841 2.941 7.324 -99.200 -91.000 HIS 316 0.900 75.340 9.581 -0.648 -99.200 -91.000 PHE 319 1.000 80.027 10.657 5.568 -99.200 -91.000 HIS 342 0.900 94.046 -0.045 6.607 -99.200 -91.000 HIS 347 0.900 92.719 -14.727 10.402 -99.200 -91.000 HIS 350 0.900 88.792 -10.658 8.288 -99.200 -91.000 TYR 357 0.840 81.198 -7.706 2.992 -99.200 -91.000 PHE 380 1.000 98.739 -12.660 5.082 -99.200 -91.000 PHE 381 1.000 100.066 -4.182 5.300 -99.200 -91.000 PHE 382 1.000 89.928 -5.361 1.291 -99.200 -91.000 PHE 387 1.000 81.284 -2.060 -1.997 -99.200 -91.000 HIS 393 0.900 68.124 -5.487 -3.124 -99.200 -91.000 TYR 395 0.840 77.040 -11.371 1.471 -99.200 -91.000 PHE 402 1.000 85.523 -8.671 13.269 -99.200 -91.000 PHE 411 1.000 68.802 9.627 6.875 -99.200 -91.000 PHE 428 1.000 74.232 -10.131 13.074 -99.200 -91.000 PHE 435 1.000 78.655 10.389 13.783 -99.200 -91.000 TYR 444 0.840 61.585 9.336 17.767 -99.200 -91.000 PHE 455 1.000 79.736 3.919 20.607 -99.200 -91.000 TYR 459 0.840 80.289 3.679 15.864 -99.200 -91.000 PHE 468 1.000 80.972 -4.617 23.500 -99.200 -91.000 PHE 471 1.000 69.892 -4.295 23.820 -99.200 -91.000 PHE 476 1.000 72.602 -15.153 26.301 -99.200 -91.000 TYR 488 0.840 82.993 -13.683 34.142 -99.200 -91.000 PHE 496 1.000 70.927 -16.200 59.510 -99.200 -91.000 TYR 498 0.840 66.107 -13.178 64.542 -99.200 -91.000