============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 97 rings ring int. center anis. iso. TRP 4 1.040 19.569 9.927 -9.421 -99.200 -91.000 TRP6 4 1.020 17.622 8.757 -8.732 -99.200 -91.000 PHE 24 1.000 13.980 4.760 5.696 -99.200 -91.000 TRP 26 1.040 5.605 7.003 0.849 -99.200 -91.000 TRP6 26 1.020 5.726 4.943 -0.303 -99.200 -91.000 TYR 27 0.840 5.694 4.344 7.782 -99.200 -91.000 TYR 31 0.840 11.170 5.830 8.607 -99.200 -91.000 TYR 33 0.840 12.987 16.543 14.157 -99.200 -91.000 HIS 38 0.900 23.770 24.903 11.869 -99.200 -91.000 TYR 42 0.840 28.682 16.938 15.446 -99.200 -91.000 PHE 50 1.000 11.511 5.606 13.687 -99.200 -91.000 TYR 52 0.840 17.787 6.653 13.389 -99.200 -91.000 PHE 57 1.000 18.145 9.454 4.471 -99.200 -91.000 HIS 59 0.900 24.841 20.632 2.634 -99.200 -91.000 TRP 65 1.040 25.529 12.595 5.565 -99.200 -91.000 TRP6 65 1.020 26.748 14.535 6.166 -99.200 -91.000 PHE 71 1.000 17.499 -5.790 1.316 -99.200 -91.000 PHE 78 1.000 27.062 -20.215 14.076 -99.200 -91.000 TYR 89 0.840 24.040 -26.642 31.830 -99.200 -91.000 TYR 90 0.840 25.502 -23.210 24.235 -99.200 -91.000 HIS 92 0.900 31.211 -23.078 21.539 -99.200 -91.000 TRP 96 1.040 27.181 -31.699 27.424 -99.200 -91.000 TRP6 96 1.020 25.439 -31.452 25.849 -99.200 -91.000 PHE 116 1.000 8.956 -13.100 26.629 -99.200 -91.000 TRP 119 1.040 15.502 -19.947 27.134 -99.200 -91.000 TRP6 119 1.020 16.382 -20.997 29.049 -99.200 -91.000 HIS 123 0.900 27.362 -20.634 18.089 -99.200 -91.000 TYR 137 0.840 17.196 -24.753 14.152 -99.200 -91.000 TRP 143 1.040 24.216 -6.531 12.744 -99.200 -91.000 TRP6 143 1.020 22.626 -6.291 14.463 -99.200 -91.000 TRP 154 1.040 24.312 6.793 9.488 -99.200 -91.000 TRP6 154 1.020 23.432 4.623 9.355 -99.200 -91.000 HIS 156 0.900 31.899 10.938 16.737 -99.200 -91.000 TRP 163 1.040 37.582 7.799 -0.220 -99.200 -91.000 TRP6 163 1.020 35.423 6.910 -0.543 -99.200 -91.000 TRP 166 1.040 31.462 9.768 4.537 -99.200 -91.000 TRP6 166 1.020 31.169 8.016 2.972 -99.200 -91.000 TRP 179 1.040 26.882 4.824 5.658 -99.200 -91.000 TRP6 179 1.020 28.435 5.818 7.170 -99.200 -91.000 TYR 180 0.840 24.841 5.032 -1.990 -99.200 -91.000 TYR 181 0.840 33.205 11.990 -0.054 -99.200 -91.000 TYR 190 0.840 28.357 1.283 -3.059 -99.200 -91.000 HIS 192 0.900 27.179 -4.088 1.039 -99.200 -91.000 TYR 196 0.840 28.981 -7.188 5.315 -99.200 -91.000 HIS 203 0.900 28.770 -20.742 7.256 -99.200 -91.000 TRP 215 1.040 30.897 -26.865 10.502 -99.200 -91.000 TRP6 215 1.020 31.756 -26.439 8.354 -99.200 -91.000 TRP 217 1.040 30.064 -16.513 11.453 -99.200 -91.000 TRP6 217 1.020 28.839 -14.697 12.291 -99.200 -91.000 PHE 223 1.000 36.182 0.298 5.376 -99.200 -91.000 TYR 230 0.840 37.596 9.427 -3.898 -99.200 -91.000 TYR 236 0.840 25.979 5.785 -14.026 -99.200 -91.000 TRP 240 1.040 14.918 1.418 -6.606 -99.200 -91.000 TRP6 240 1.020 13.610 1.986 -8.486 -99.200 -91.000 TYR 248 0.840 28.791 -8.218 -0.911 -99.200 -91.000 PHE 254 1.000 11.445 -17.577 1.384 -99.200 -91.000 PHE 256 1.000 17.771 -8.665 -1.622 -99.200 -91.000 TRP 258 1.040 21.279 -7.885 -5.054 -99.200 -91.000 TRP6 258 1.020 23.003 -7.881 -3.425 -99.200 -91.000 TRP 283 1.040 13.390 16.847 -8.066 -99.200 -91.000 TRP6 283 1.020 13.977 16.498 -5.805 -99.200 -91.000 PHE 299 1.000 9.278 -11.090 -17.461 -99.200 -91.000 TRP 326 1.040 2.816 2.355 -21.341 -99.200 -91.000 TRP6 326 1.020 2.815 0.692 -19.653 -99.200 -91.000 TRP 339 1.040 -1.636 4.268 -13.314 -99.200 -91.000 TRP6 339 1.020 -1.025 2.264 -12.246 -99.200 -91.000 TRP 350 1.040 2.270 -13.134 -20.373 -99.200 -91.000 TRP6 350 1.020 4.534 -12.833 -19.794 -99.200 -91.000 PHE 367 1.000 8.939 -25.480 1.495 -99.200 -91.000 TRP 370 1.040 7.944 -19.583 0.565 -99.200 -91.000 TRP6 370 1.020 9.927 -20.693 1.248 -99.200 -91.000 TYR 371 0.840 10.273 -19.582 -5.168 -99.200 -91.000 TYR 376 0.840 2.601 -5.476 -12.054 -99.200 -91.000 TYR 397 0.840 15.597 -11.054 -17.797 -99.200 -91.000 PHE 414 1.000 9.077 -21.505 -20.112 -99.200 -91.000 TRP 431 1.040 -9.323 -11.556 -25.479 -99.200 -91.000 TRP6 431 1.020 -9.286 -9.218 -25.846 -99.200 -91.000 TYR 438 0.840 -10.691 -3.436 -16.956 -99.200 -91.000 TRP 445 1.040 -10.004 -3.149 -22.024 -99.200 -91.000 TRP6 445 1.020 -8.485 -4.938 -22.000 -99.200 -91.000 PHE 454 1.000 2.511 10.836 2.747 -99.200 -91.000 PHE 459 1.000 10.052 -0.090 11.270 -99.200 -91.000 PHE 460 1.000 9.348 -1.151 15.175 -99.200 -91.000 HIS 472 0.900 -6.008 7.563 2.505 -99.200 -91.000 TYR 476 0.840 3.588 3.058 -5.237 -99.200 -91.000 PHE 488 1.000 28.949 19.020 -2.180 -99.200 -91.000 TRP 500 1.040 16.604 22.991 -3.675 -99.200 -91.000 TRP6 500 1.020 18.581 22.840 -4.974 -99.200 -91.000 PHE 510 1.000 1.443 20.421 20.153 -99.200 -91.000 HIS 520 0.900 5.893 25.353 9.896 -99.200 -91.000 TYR 521 0.840 -1.145 17.235 11.447 -99.200 -91.000 TYR 528 0.840 6.347 12.299 -1.235 -99.200 -91.000 PHE 531 1.000 6.936 13.234 -8.937 -99.200 -91.000 TRP 537 1.040 16.978 27.972 4.236 -99.200 -91.000 TRP6 537 1.020 17.513 28.794 2.091 -99.200 -91.000 HIS 546 0.900 15.612 31.969 3.347 -99.200 -91.000 HIS 554 0.900 19.541 32.233 28.521 -99.200 -91.000