============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. HIS 8 0.900 12.106 -21.223 -32.535 -99.200 -91.000 PHE 13 1.000 4.859 -19.155 -19.897 -99.200 -91.000 PHE 32 1.000 1.246 -7.693 -14.131 -99.200 -91.000 TYR 44 0.840 1.038 -27.154 -13.680 -99.200 -91.000 HIS 46 0.900 -6.036 -21.407 -9.781 -99.200 -91.000 TYR 55 0.840 -11.157 -19.155 1.025 -99.200 -91.000 HIS 61 0.900 -1.672 -27.449 -3.433 -99.200 -91.000 TYR 74 0.840 -11.816 -21.327 16.992 -99.200 -91.000 TRP 78 1.040 -8.797 -22.874 6.796 -99.200 -91.000 TRP6 78 1.020 -8.476 -25.148 6.200 -99.200 -91.000 TRP 118 1.040 14.966 7.796 -5.358 -99.200 -91.000 TRP6 118 1.020 17.228 8.110 -5.982 -99.200 -91.000 PHE 124 1.000 12.929 -2.737 -8.976 -99.200 -91.000 PHE 128 1.000 12.259 -7.408 -12.425 -99.200 -91.000 PHE 132 1.000 10.676 -10.332 -8.779 -99.200 -91.000 TYR 142 0.840 -1.834 -20.192 -6.892 -99.200 -91.000 PHE 146 1.000 -5.437 -6.390 -5.931 -99.200 -91.000 TYR 167 0.840 -0.365 -16.494 4.464 -99.200 -91.000 PHE 191 1.000 -3.588 -4.301 -15.481 -99.200 -91.000 HIS 196 0.900 4.584 -12.507 -2.940 -99.200 -91.000 TRP 212 1.040 6.690 -18.149 5.569 -99.200 -91.000 TRP6 212 1.020 4.391 -17.643 5.448 -99.200 -91.000 HIS 223 0.900 6.158 0.180 -2.664 -99.200 -91.000 PHE 233 1.000 13.084 -12.710 -5.112 -99.200 -91.000 TYR 237 0.840 3.598 -11.758 8.830 -99.200 -91.000 PHE 248 1.000 -4.199 -0.763 -5.762 -99.200 -91.000 TRP 262 1.040 -7.773 10.147 -5.153 -99.200 -91.000 TRP6 262 1.020 -7.169 8.059 -4.152 -99.200 -91.000 HIS 266 0.900 -1.333 2.946 9.368 -99.200 -91.000 TYR 281 0.840 -20.498 6.969 8.932 -99.200 -91.000 PHE 286 1.000 -5.515 6.203 17.242 -99.200 -91.000 TRP 305 1.040 -22.894 7.852 23.934 -99.200 -91.000 TRP6 305 1.020 -22.183 9.518 22.390 -99.200 -91.000 TRP 316 1.040 -7.668 4.378 -0.807 -99.200 -91.000 TRP6 316 1.020 -8.038 3.130 -2.853 -99.200 -91.000 PHE 319 1.000 -12.732 18.358 0.960 -99.200 -91.000 PHE 334 1.000 -12.708 -5.469 9.934 -99.200 -91.000 PHE 335 1.000 -2.338 -9.331 7.953 -99.200 -91.000 PHE 359 1.000 -7.442 -17.059 14.028 -99.200 -91.000 TYR 371 0.840 -4.504 -19.451 25.532 -99.200 -91.000 TRP 372 1.040 -4.699 -13.809 21.256 -99.200 -91.000 TRP6 372 1.020 -5.921 -14.723 19.499 -99.200 -91.000 TRP 388 1.040 5.793 -17.882 17.616 -99.200 -91.000 TRP6 388 1.020 7.159 -17.246 15.762 -99.200 -91.000 TRP 393 1.040 4.568 -21.249 25.180 -99.200 -91.000 TRP6 393 1.020 2.816 -20.417 26.520 -99.200 -91.000 HIS 403 0.900 6.505 -12.306 15.701 -99.200 -91.000 PHE 408 1.000 -8.000 -10.221 14.087 -99.200 -91.000 TRP 422 1.040 -19.333 -3.270 4.956 -99.200 -91.000 TRP6 422 1.020 -17.384 -4.231 3.950 -99.200 -91.000 PHE 435 1.000 -3.880 13.712 12.330 -99.200 -91.000 TYR 447 0.840 -3.441 18.146 21.368 -99.200 -91.000 TRP 452 1.040 -7.086 21.860 6.782 -99.200 -91.000 TRP6 452 1.020 -8.225 19.865 7.226 -99.200 -91.000 HIS 454 0.900 -2.973 23.573 16.605 -99.200 -91.000 PHE 457 1.000 2.853 21.924 14.752 -99.200 -91.000 HIS 473 0.900 9.855 13.547 15.485 -99.200 -91.000 PHE 476 1.000 -0.667 14.453 8.458 -99.200 -91.000 PHE 481 1.000 2.396 2.078 6.363 -99.200 -91.000 PHE 482 1.000 4.418 10.444 4.945 -99.200 -91.000 TYR 484 0.840 2.681 12.554 -2.148 -99.200 -91.000 PHE 486 1.000 5.530 14.802 6.384 -99.200 -91.000 TYR 489 0.840 0.530 13.167 3.761 -99.200 -91.000 HIS 492 0.900 -3.252 16.309 -2.113 -99.200 -91.000 TRP 493 1.040 -3.236 15.431 4.572 -99.200 -91.000 TRP6 493 1.020 -4.978 15.101 6.147 -99.200 -91.000 HIS 498 0.900 -6.095 28.040 1.035 -99.200 -91.000 PHE 508 1.000 -12.027 16.371 17.938 -99.200 -91.000 HIS 509 0.900 -1.936 13.848 19.534 -99.200 -91.000 TRP 512 1.040 -6.487 5.433 22.830 -99.200 -91.000 TRP6 512 1.020 -8.103 7.185 22.956 -99.200 -91.000 PHE 513 1.000 -1.347 3.498 23.842 -99.200 -91.000 PHE 521 1.000 -0.818 1.908 29.586 -99.200 -91.000 TRP 523 1.040 -8.780 6.904 29.055 -99.200 -91.000 TRP6 523 1.020 -10.469 8.134 30.188 -99.200 -91.000 PHE 526 1.000 -7.627 -1.639 25.898 -99.200 -91.000 TRP 535 1.040 -14.819 17.449 25.083 -99.200 -91.000 TRP6 535 1.020 -12.931 18.028 23.752 -99.200 -91.000 PHE 537 1.000 -22.293 12.654 17.949 -99.200 -91.000 TYR 553 0.840 -10.336 25.875 21.076 -99.200 -91.000 PHE 574 1.000 -8.044 15.773 29.781 -99.200 -91.000 PHE 580 1.000 6.003 16.381 27.023 -99.200 -91.000 TRP 581 1.040 3.084 20.276 26.068 -99.200 -91.000 TRP6 581 1.020 2.628 19.430 23.935 -99.200 -91.000 TYR 591 0.840 10.409 14.355 11.869 -99.200 -91.000 TYR 602 0.840 5.160 31.841 5.525 -99.200 -91.000