============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. TRP 11 1.040 103.269 31.436 124.186 -99.200 -91.000 TRP6 11 1.020 103.363 30.083 122.249 -99.200 -91.000 PHE 14 1.000 101.572 31.067 129.753 -99.200 -91.000 TRP 19 1.040 99.270 25.130 124.608 -99.200 -91.000 TRP6 19 1.020 100.618 27.072 124.768 -99.200 -91.000 PHE 28 1.000 97.239 29.564 127.102 -99.200 -91.000 TYR 33 0.840 90.844 25.243 133.955 -99.200 -91.000 TYR 36 0.840 88.758 30.998 144.003 -99.200 -91.000 PHE 42 1.000 89.279 36.449 144.413 -99.200 -91.000 TRP 54 1.040 80.935 53.528 135.824 -99.200 -91.000 TRP6 54 1.020 80.357 53.138 133.561 -99.200 -91.000 HIS 68 0.900 65.131 56.166 123.393 -99.200 -91.000 PHE 73 1.000 74.879 60.968 114.494 -99.200 -91.000 HIS 84 0.900 86.664 56.493 113.195 -99.200 -91.000 TYR 88 0.840 94.402 57.361 124.252 -99.200 -91.000 PHE 112 1.000 82.655 48.717 103.329 -99.200 -91.000 TYR 125 0.840 69.327 59.336 116.505 -99.200 -91.000 PHE 137 1.000 80.225 53.725 101.340 -99.200 -91.000 TYR 140 0.840 81.167 56.850 92.641 -99.200 -91.000 HIS 144 0.900 72.839 42.697 103.908 -99.200 -91.000 PHE 149 1.000 64.493 46.116 101.387 -99.200 -91.000 TYR 152 0.840 63.925 41.109 101.223 -99.200 -91.000 TYR 172 0.840 69.081 44.062 111.906 -99.200 -91.000 TYR 181 0.840 86.604 39.010 119.083 -99.200 -91.000 TYR 187 0.840 98.124 30.402 119.094 -99.200 -91.000 TYR 191 0.840 101.540 30.480 115.249 -99.200 -91.000 PHE 200 1.000 95.497 32.558 98.812 -99.200 -91.000 HIS 227 0.900 97.906 37.441 105.071 -99.200 -91.000 TYR 240 0.840 93.979 53.242 120.520 -99.200 -91.000 TYR 242 0.840 99.345 49.311 124.053 -99.200 -91.000 TRP 257 1.040 99.029 41.337 122.200 -99.200 -91.000 TRP6 257 1.020 99.906 43.337 123.113 -99.200 -91.000 TYR 259 0.840 88.793 46.980 123.925 -99.200 -91.000 PHE 260 1.000 94.929 47.470 121.041 -99.200 -91.000 TYR 262 0.840 84.152 43.453 121.281 -99.200 -91.000 PHE 276 1.000 85.787 40.526 125.337 -99.200 -91.000 PHE 282 1.000 93.270 33.482 126.388 -99.200 -91.000 TYR 286 0.840 98.285 35.037 128.679 -99.200 -91.000 HIS 307 0.900 91.257 51.070 134.078 -99.200 -91.000 PHE 317 1.000 78.415 48.535 116.703 -99.200 -91.000 TYR 323 0.840 69.189 47.800 115.721 -99.200 -91.000 PHE 327 1.000 67.205 44.003 116.791 -99.200 -91.000 TRP 333 1.040 71.978 41.172 122.733 -99.200 -91.000 TRP6 333 1.020 70.841 42.651 121.269 -99.200 -91.000 PHE 354 1.000 84.080 33.464 142.872 -99.200 -91.000 PHE 356 1.000 85.619 39.211 132.678 -99.200 -91.000 TYR 361 0.840 78.816 43.201 144.246 -99.200 -91.000 TRP 375 1.040 73.320 26.219 137.485 -99.200 -91.000 TRP6 375 1.020 73.640 27.702 139.305 -99.200 -91.000 PHE 383 1.000 80.796 31.415 139.446 -99.200 -91.000 PHE 386 1.000 80.537 37.236 144.126 -99.200 -91.000 TYR 399 0.840 72.361 32.859 136.973 -99.200 -91.000 PHE 409 1.000 77.518 23.504 120.943 -99.200 -91.000 TYR 414 0.840 79.025 25.928 125.820 -99.200 -91.000 PHE 431 1.000 75.001 32.197 106.736 -99.200 -91.000 PHE 432 1.000 69.546 38.015 114.323 -99.200 -91.000 TYR 444 0.840 48.489 36.705 107.868 -99.200 -91.000 TYR 472 0.840 43.972 21.191 118.824 -99.200 -91.000 HIS 481 0.900 47.191 22.634 105.412 -99.200 -91.000 PHE 482 1.000 47.200 30.385 105.867 -99.200 -91.000 TRP 485 1.040 52.941 31.815 102.748 -99.200 -91.000 TRP6 485 1.020 52.672 33.385 104.499 -99.200 -91.000 TYR 490 0.840 62.353 33.266 109.646 -99.200 -91.000 HIS 498 0.900 72.281 35.488 106.996 -99.200 -91.000 TYR 499 0.840 74.348 35.419 96.420 -99.200 -91.000 HIS 501 0.900 76.015 41.045 106.647 -99.200 -91.000 TYR 504 0.840 76.759 43.643 97.269 -99.200 -91.000 TYR 506 0.840 84.042 36.885 104.822 -99.200 -91.000 HIS 514 0.900 85.091 32.806 113.471 -99.200 -91.000 TYR 541 0.840 42.300 21.285 126.694 -99.200 -91.000 PHE 557 1.000 39.476 35.229 117.102 -99.200 -91.000 TYR 563 0.840 42.472 30.013 127.611 -99.200 -91.000 PHE 566 1.000 54.664 27.826 128.150 -99.200 -91.000 PHE 584 1.000 58.750 28.090 111.757 -99.200 -91.000 HIS 592 0.900 67.455 22.057 98.375 -99.200 -91.000 TYR 594 0.840 74.979 32.059 100.886 -99.200 -91.000 TYR 612 0.840 57.028 39.943 114.383 -99.200 -91.000 PHE 629 1.000 52.660 38.653 119.454 -99.200 -91.000 HIS 637 0.900 53.476 41.056 128.812 -99.200 -91.000 PHE 656 1.000 69.681 23.657 123.301 -99.200 -91.000 TYR 658 0.840 62.096 18.144 117.905 -99.200 -91.000 TYR 665 0.840 60.746 31.803 132.552 -99.200 -91.000 PHE 667 1.000 61.981 33.238 138.474 -99.200 -91.000 TYR 692 0.840 64.900 27.069 133.752 -99.200 -91.000 PHE 693 1.000 69.796 26.916 134.201 -99.200 -91.000 HIS 694 0.900 68.066 16.821 137.640 -99.200 -91.000 HIS 695 0.900 70.681 17.078 130.178 -99.200 -91.000 HIS 704 0.900 67.974 33.053 129.053 -99.200 -91.000 TYR 725 0.840 65.205 54.123 141.185 -99.200 -91.000 TYR 735 0.840 68.220 42.953 125.346 -99.200 -91.000 PHE 739 1.000 62.302 51.068 134.243 -99.200 -91.000 PHE 755 1.000 57.469 42.993 138.214 -99.200 -91.000