============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 99 rings ring int. center anis. iso. TYR 21 0.840 23.296 -45.832 57.297 -99.200 -91.000 HIS 32 0.900 12.151 -30.106 62.770 -99.200 -91.000 TYR 57 0.840 27.465 -42.890 73.319 -99.200 -91.000 HIS 64 0.900 26.363 -25.642 79.513 -99.200 -91.000 TYR 68 0.840 26.667 -29.886 69.057 -99.200 -91.000 TYR 69 0.840 30.191 -37.241 72.932 -99.200 -91.000 TYR 88 0.840 18.325 -28.173 62.574 -99.200 -91.000 TYR 89 0.840 21.170 -25.271 67.151 -99.200 -91.000 PHE 94 1.000 27.994 -36.550 60.641 -99.200 -91.000 TYR 111 0.840 28.559 -24.855 76.480 -99.200 -91.000 TYR 116 0.840 15.748 -16.335 73.991 -99.200 -91.000 PHE 123 1.000 14.914 -4.049 56.529 -99.200 -91.000 TYR 124 0.840 12.164 3.475 60.137 -99.200 -91.000 TRP 128 1.040 15.252 -8.712 54.094 -99.200 -91.000 TRP6 128 1.020 16.122 -10.010 55.851 -99.200 -91.000 HIS 130 0.900 6.805 -16.403 51.419 -99.200 -91.000 PHE 139 1.000 23.660 -17.677 55.837 -99.200 -91.000 TYR 140 0.840 17.961 -16.051 59.731 -99.200 -91.000 TYR 147 0.840 12.407 -13.433 60.309 -99.200 -91.000 TYR 149 0.840 7.023 -9.956 59.282 -99.200 -91.000 TYR 156 0.840 -2.359 -5.756 56.320 -99.200 -91.000 HIS 157 0.900 6.024 -4.456 62.946 -99.200 -91.000 TRP 162 1.040 -1.538 -0.694 65.484 -99.200 -91.000 TRP6 162 1.020 -2.842 -1.432 67.305 -99.200 -91.000 TYR 166 0.840 0.339 -9.646 58.493 -99.200 -91.000 PHE 188 1.000 7.515 -15.413 61.625 -99.200 -91.000 TRP 190 1.040 3.699 -10.660 63.179 -99.200 -91.000 TRP6 190 1.020 2.146 -9.224 64.193 -99.200 -91.000 HIS 193 0.900 6.657 0.860 65.259 -99.200 -91.000 TRP 200 1.040 -1.458 4.335 76.724 -99.200 -91.000 TRP6 200 1.020 -0.264 2.372 76.122 -99.200 -91.000 PHE 212 1.000 0.870 -9.902 70.179 -99.200 -91.000 TYR 215 0.840 -1.522 -20.199 69.837 -99.200 -91.000 PHE 222 1.000 2.482 -14.264 69.511 -99.200 -91.000 PHE 225 1.000 10.127 -4.781 67.595 -99.200 -91.000 PHE 226 1.000 5.023 -0.154 73.363 -99.200 -91.000 TYR 245 0.840 -5.116 -7.618 79.219 -99.200 -91.000 PHE 250 1.000 -1.471 -14.736 72.736 -99.200 -91.000 TYR 266 0.840 15.792 3.186 69.810 -99.200 -91.000 TRP 270 1.040 17.927 8.751 70.695 -99.200 -91.000 TRP6 270 1.020 16.116 8.051 69.298 -99.200 -91.000 TYR 277 0.840 10.765 4.433 78.492 -99.200 -91.000 TRP 292 1.040 20.857 -0.613 75.819 -99.200 -91.000 TRP6 292 1.020 19.593 1.226 76.557 -99.200 -91.000 TRP 308 1.040 24.106 3.992 82.189 -99.200 -91.000 TRP6 308 1.020 22.032 4.195 81.076 -99.200 -91.000 TYR 318 0.840 16.197 -10.687 72.673 -99.200 -91.000 TRP 320 1.040 17.284 -3.193 66.796 -99.200 -91.000 TRP6 320 1.020 14.949 -3.289 66.658 -99.200 -91.000 TRP 321 1.040 25.924 -4.277 66.670 -99.200 -91.000 TRP6 321 1.020 27.164 -5.397 65.002 -99.200 -91.000 PHE 323 1.000 27.952 -3.946 60.095 -99.200 -91.000 TYR 328 0.840 22.345 4.673 59.615 -99.200 -91.000 HIS 332 0.900 27.730 5.287 51.506 -99.200 -91.000 TYR 339 0.840 35.101 -3.235 62.994 -99.200 -91.000 PHE 351 1.000 24.887 -9.020 69.171 -99.200 -91.000 HIS 357 0.900 20.255 -3.534 49.216 -99.200 -91.000 TYR 366 0.840 29.490 -17.920 58.105 -99.200 -91.000 TYR 371 0.840 29.602 -11.009 69.729 -99.200 -91.000 TRP 373 1.040 27.750 -22.157 69.355 -99.200 -91.000 TRP6 373 1.020 25.698 -23.330 69.468 -99.200 -91.000 TYR 378 0.840 33.316 -12.397 65.743 -99.200 -91.000 TRP 381 1.040 40.105 -8.404 59.800 -99.200 -91.000 TRP6 381 1.020 39.243 -7.367 57.858 -99.200 -91.000 TRP 384 1.040 34.363 -9.643 55.620 -99.200 -91.000 TRP6 384 1.020 36.191 -9.374 54.154 -99.200 -91.000 PHE 402 1.000 30.705 -4.844 45.405 -99.200 -91.000 HIS 404 0.900 38.969 -2.010 48.118 -99.200 -91.000 HIS 413 0.900 21.345 7.347 63.545 -99.200 -91.000 TYR 415 0.840 28.404 1.733 63.455 -99.200 -91.000 PHE 429 1.000 50.236 8.145 43.233 -99.200 -91.000 PHE 433 1.000 50.573 13.556 41.055 -99.200 -91.000 TYR 439 0.840 54.809 8.213 41.085 -99.200 -91.000 PHE 444 1.000 51.826 4.693 38.511 -99.200 -91.000 TYR 449 0.840 46.902 -6.916 43.077 -99.200 -91.000 PHE 451 1.000 43.006 2.441 40.893 -99.200 -91.000 TRP 475 1.040 25.791 0.211 45.953 -99.200 -91.000 TRP6 475 1.020 23.510 -0.348 45.996 -99.200 -91.000 HIS 477 0.900 26.328 -2.566 35.931 -99.200 -91.000 PHE 479 1.000 34.728 -2.780 43.310 -99.200 -91.000 TYR 498 0.840 48.644 7.861 26.956 -99.200 -91.000 PHE 499 1.000 47.007 15.474 31.348 -99.200 -91.000 TYR 503 0.840 40.385 16.917 31.002 -99.200 -91.000 HIS 505 0.900 38.403 5.999 28.774 -99.200 -91.000 PHE 513 1.000 24.545 13.570 36.987 -99.200 -91.000 TYR 514 0.840 22.106 6.338 32.753 -99.200 -91.000 TYR 524 0.840 13.068 8.124 53.140 -99.200 -91.000 PHE 543 1.000 40.352 14.595 36.348 -99.200 -91.000 PHE 549 1.000 51.476 18.929 39.939 -99.200 -91.000 PHE 550 1.000 47.834 19.234 29.728 -99.200 -91.000 PHE 554 1.000 51.901 20.695 28.283 -99.200 -91.000 HIS 557 0.900 43.158 29.152 30.501 -99.200 -91.000 TYR 564 0.840 28.238 15.498 33.654 -99.200 -91.000 HIS 566 0.900 20.916 20.508 36.142 -99.200 -91.000 TYR 591 0.840 14.994 20.063 33.066 -99.200 -91.000 PHE 600 1.000 18.789 33.415 52.985 -99.200 -91.000 PHE 613 1.000 19.966 30.948 31.717 -99.200 -91.000 PHE 616 1.000 17.498 35.387 47.152 -99.200 -91.000 PHE 617 1.000 19.189 29.316 46.100 -99.200 -91.000