============================================================================= 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 19.364 9.927 -9.372 -99.200 -91.000 TRP6 4 1.020 17.389 8.792 -8.711 -99.200 -91.000 PHE 24 1.000 13.754 4.596 5.632 -99.200 -91.000 TRP 26 1.040 5.403 6.892 0.774 -99.200 -91.000 TRP6 26 1.020 5.458 4.809 -0.358 -99.200 -91.000 TYR 27 0.840 5.413 4.269 7.720 -99.200 -91.000 TYR 31 0.840 10.887 5.802 8.569 -99.200 -91.000 TYR 33 0.840 12.756 16.396 14.035 -99.200 -91.000 HIS 38 0.900 23.580 24.768 11.870 -99.200 -91.000 TYR 42 0.840 28.349 16.835 15.417 -99.200 -91.000 PHE 50 1.000 11.239 5.593 13.587 -99.200 -91.000 TYR 52 0.840 17.510 6.577 13.212 -99.200 -91.000 PHE 57 1.000 17.940 9.444 4.421 -99.200 -91.000 HIS 59 0.900 24.711 20.489 2.616 -99.200 -91.000 TRP 65 1.040 25.246 12.555 5.571 -99.200 -91.000 TRP6 65 1.020 26.501 14.499 6.168 -99.200 -91.000 PHE 71 1.000 17.301 -5.732 1.002 -99.200 -91.000 PHE 78 1.000 26.648 -20.148 14.016 -99.200 -91.000 TYR 89 0.840 23.638 -26.556 31.721 -99.200 -91.000 TYR 90 0.840 25.008 -23.174 24.079 -99.200 -91.000 HIS 92 0.900 30.735 -22.982 21.338 -99.200 -91.000 TRP 96 1.040 26.676 -31.657 27.389 -99.200 -91.000 TRP6 96 1.020 24.941 -31.396 25.802 -99.200 -91.000 PHE 116 1.000 8.583 -12.954 26.534 -99.200 -91.000 TRP 119 1.040 15.031 -19.989 27.080 -99.200 -91.000 TRP6 119 1.020 15.941 -21.044 28.993 -99.200 -91.000 HIS 123 0.900 26.919 -20.514 18.022 -99.200 -91.000 TYR 137 0.840 16.841 -24.503 14.034 -99.200 -91.000 TRP 143 1.040 23.792 -6.452 12.760 -99.200 -91.000 TRP6 143 1.020 22.253 -6.227 14.535 -99.200 -91.000 TRP 154 1.040 24.020 6.702 9.440 -99.200 -91.000 TRP6 154 1.020 23.147 4.526 9.317 -99.200 -91.000 HIS 156 0.900 31.577 10.678 16.653 -99.200 -91.000 TRP 163 1.040 37.335 7.869 -0.328 -99.200 -91.000 TRP6 163 1.020 35.220 6.855 -0.520 -99.200 -91.000 TRP 166 1.040 31.223 9.786 4.574 -99.200 -91.000 TRP6 166 1.020 30.904 8.026 3.009 -99.200 -91.000 TRP 179 1.040 26.590 4.807 5.637 -99.200 -91.000 TRP6 179 1.020 28.145 5.774 7.149 -99.200 -91.000 TYR 180 0.840 24.666 5.106 -2.053 -99.200 -91.000 TYR 181 0.840 32.927 11.885 -0.066 -99.200 -91.000 TYR 190 0.840 28.077 1.271 -3.059 -99.200 -91.000 HIS 192 0.900 26.881 -4.052 0.943 -99.200 -91.000 TYR 196 0.840 28.680 -7.217 5.256 -99.200 -91.000 HIS 203 0.900 28.471 -20.651 7.213 -99.200 -91.000 TRP 215 1.040 30.471 -26.681 10.440 -99.200 -91.000 TRP6 215 1.020 31.351 -26.344 8.272 -99.200 -91.000 TRP 217 1.040 29.678 -16.457 11.403 -99.200 -91.000 TRP6 217 1.020 28.442 -14.607 12.223 -99.200 -91.000 PHE 223 1.000 35.936 0.402 5.309 -99.200 -91.000 TYR 230 0.840 37.468 9.387 -3.980 -99.200 -91.000 TYR 236 0.840 25.833 5.831 -14.102 -99.200 -91.000 TRP 240 1.040 14.694 1.401 -6.623 -99.200 -91.000 TRP6 240 1.020 13.378 2.064 -8.468 -99.200 -91.000 TYR 248 0.840 28.587 -8.149 -0.891 -99.200 -91.000 PHE 254 1.000 11.041 -17.292 1.384 -99.200 -91.000 PHE 256 1.000 17.472 -8.629 -1.883 -99.200 -91.000 TRP 258 1.040 21.128 -7.783 -4.999 -99.200 -91.000 TRP6 258 1.020 22.898 -7.903 -3.436 -99.200 -91.000 TRP 283 1.040 13.169 16.754 -8.021 -99.200 -91.000 TRP6 283 1.020 13.794 16.425 -5.750 -99.200 -91.000 PHE 299 1.000 9.121 -11.054 -17.360 -99.200 -91.000 TRP 326 1.040 2.680 2.283 -21.206 -99.200 -91.000 TRP6 326 1.020 2.725 0.569 -19.589 -99.200 -91.000 TRP 339 1.040 -1.792 4.120 -13.362 -99.200 -91.000 TRP6 339 1.020 -1.121 2.143 -12.267 -99.200 -91.000 TRP 350 1.040 2.231 -13.066 -20.321 -99.200 -91.000 TRP6 350 1.020 4.497 -12.780 -19.720 -99.200 -91.000 PHE 367 1.000 8.663 -25.433 1.580 -99.200 -91.000 TRP 370 1.040 7.737 -19.354 0.522 -99.200 -91.000 TRP6 370 1.020 9.715 -20.475 1.173 -99.200 -91.000 TYR 371 0.840 10.123 -19.560 -5.232 -99.200 -91.000 TYR 376 0.840 2.482 -5.419 -12.066 -99.200 -91.000 TYR 397 0.840 15.547 -10.927 -17.780 -99.200 -91.000 PHE 414 1.000 9.005 -21.343 -20.227 -99.200 -91.000 TRP 431 1.040 -9.267 -11.623 -25.589 -99.200 -91.000 TRP6 431 1.020 -9.319 -9.293 -25.918 -99.200 -91.000 TYR 438 0.840 -10.694 -3.586 -16.954 -99.200 -91.000 TRP 445 1.040 -9.955 -3.087 -22.080 -99.200 -91.000 TRP6 445 1.020 -8.418 -4.864 -22.033 -99.200 -91.000 PHE 454 1.000 2.293 10.828 2.728 -99.200 -91.000 PHE 459 1.000 9.809 -0.186 11.220 -99.200 -91.000 PHE 460 1.000 9.072 -1.123 15.133 -99.200 -91.000 HIS 472 0.900 -6.252 7.604 2.595 -99.200 -91.000 TYR 476 0.840 3.399 3.024 -5.290 -99.200 -91.000 PHE 488 1.000 28.213 18.090 -2.653 -99.200 -91.000 TRP 500 1.040 16.405 22.904 -3.736 -99.200 -91.000 TRP6 500 1.020 18.439 22.824 -4.940 -99.200 -91.000 PHE 510 1.000 1.123 20.532 20.094 -99.200 -91.000 HIS 520 0.900 5.731 25.286 9.791 -99.200 -91.000 TYR 521 0.840 -1.328 17.197 11.386 -99.200 -91.000 TYR 528 0.840 6.095 12.310 -1.279 -99.200 -91.000 PHE 531 1.000 6.833 13.030 -8.897 -99.200 -91.000 TRP 537 1.040 16.777 27.846 4.239 -99.200 -91.000 TRP6 537 1.020 17.214 28.669 2.083 -99.200 -91.000 HIS 546 0.900 15.153 31.792 3.167 -99.200 -91.000 HIS 554 0.900 19.528 32.134 28.421 -99.200 -91.000