============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. PHE 5 1.000 -5.045 -16.368 4.706 -99.200 -91.000 PHE 9 1.000 -3.320 -20.310 2.990 -99.200 -91.000 TRP 11 1.040 -3.284 -17.365 -1.238 -99.200 -91.000 TRP6 11 1.020 -5.143 -17.035 0.184 -99.200 -91.000 TYR 18 0.840 -20.159 -36.036 -16.603 -99.200 -91.000 TRP 34 1.040 -22.100 -38.110 -11.716 -99.200 -91.000 TRP6 34 1.020 -24.006 -36.748 -11.512 -99.200 -91.000 HIS 35 0.900 -22.269 -40.692 -21.813 -99.200 -91.000 PHE 37 1.000 -28.140 -39.694 -11.644 -99.200 -91.000 HIS 39 0.900 -26.133 -38.740 -22.431 -99.200 -91.000 HIS 56 0.900 -9.859 -27.982 -18.627 -99.200 -91.000 TYR 57 0.840 -10.548 -34.891 -24.284 -99.200 -91.000 TRP 60 1.040 -5.773 -29.010 -23.261 -99.200 -91.000 TRP6 60 1.020 -3.432 -28.682 -23.063 -99.200 -91.000 TYR 75 0.840 -6.734 -26.969 -12.571 -99.200 -91.000 PHE 77 1.000 -5.206 -31.827 -12.613 -99.200 -91.000 TRP 81 1.040 -11.275 -45.953 -12.488 -99.200 -91.000 TRP6 81 1.020 -12.021 -46.513 -10.310 -99.200 -91.000 PHE 99 1.000 -7.722 -33.737 -20.996 -99.200 -91.000 TYR 100 0.840 -6.914 -36.420 -17.037 -99.200 -91.000 PHE 115 1.000 -2.551 -29.538 -3.201 -99.200 -91.000 TYR 119 0.840 -15.131 -41.828 -7.489 -99.200 -91.000 HIS 120 0.900 -14.843 -33.589 -7.495 -99.200 -91.000 TRP 121 1.040 -18.199 -36.901 -6.297 -99.200 -91.000 TRP6 121 1.020 -19.771 -35.126 -6.114 -99.200 -91.000 PHE 125 1.000 -23.167 -48.287 -17.310 -99.200 -91.000 TRP 133 1.040 -17.764 -45.809 -5.372 -99.200 -91.000 TRP6 133 1.020 -15.499 -45.972 -4.704 -99.200 -91.000 TRP 141 1.040 -12.760 -53.851 -9.131 -99.200 -91.000 TRP6 141 1.020 -15.094 -53.526 -8.809 -99.200 -91.000 PHE 142 1.000 -9.595 -45.069 -5.332 -99.200 -91.000 TYR 145 0.840 -8.410 -44.135 -11.190 -99.200 -91.000 PHE 150 1.000 -1.063 -43.046 -6.096 -99.200 -91.000 PHE 153 1.000 -1.148 -39.053 -15.017 -99.200 -91.000 TRP 160 1.040 -0.366 -37.771 -6.120 -99.200 -91.000 TRP6 160 1.020 -1.291 -38.559 -8.150 -99.200 -91.000 TRP 167 1.040 -22.589 -37.953 4.351 -99.200 -91.000 TRP6 167 1.020 -24.180 -36.569 3.246 -99.200 -91.000 HIS 174 0.900 -23.868 -45.693 -4.044 -99.200 -91.000 TYR 176 0.840 -29.808 -38.051 1.271 -99.200 -91.000 HIS 179 0.900 -24.707 -35.710 -6.296 -99.200 -91.000 TYR 187 0.840 -30.248 -52.843 5.554 -99.200 -91.000 PHE 190 1.000 -24.953 -45.623 6.924 -99.200 -91.000 HIS 194 0.900 -16.124 -51.083 6.330 -99.200 -91.000 HIS 200 0.900 -7.998 -42.784 2.468 -99.200 -91.000 PHE 207 1.000 1.302 -40.632 -2.526 -99.200 -91.000 PHE 220 1.000 -12.768 -36.825 5.050 -99.200 -91.000 TYR 224 0.840 -21.254 -23.300 12.903 -99.200 -91.000 PHE 225 1.000 -24.614 -30.182 9.749 -99.200 -91.000 PHE 240 1.000 -27.196 -38.847 13.071 -99.200 -91.000 HIS 242 0.900 -18.435 -32.403 13.781 -99.200 -91.000 PHE 244 1.000 -25.221 -39.778 7.944 -99.200 -91.000 TYR 247 0.840 -14.084 -33.106 11.196 -99.200 -91.000 PHE 250 1.000 -16.512 -40.919 4.930 -99.200 -91.000 TYR 255 0.840 -6.278 -38.746 11.840 -99.200 -91.000 TYR 259 0.840 -17.762 -46.728 9.849 -99.200 -91.000 PHE 266 1.000 -29.073 -43.283 10.655 -99.200 -91.000 TYR 270 0.840 -29.577 -48.816 8.472 -99.200 -91.000 TYR 275 0.840 -18.083 -51.799 11.908 -99.200 -91.000 PHE 288 1.000 -3.721 -33.462 1.351 -99.200 -91.000 TYR 293 0.840 -18.556 -23.790 5.920 -99.200 -91.000 TYR 294 0.840 -18.988 -25.579 -1.495 -99.200 -91.000 HIS 297 0.900 -27.300 -26.965 5.905 -99.200 -91.000 PHE 301 1.000 -35.856 -35.866 19.019 -99.200 -91.000 PHE 309 1.000 -30.660 -30.442 6.974 -99.200 -91.000 TRP 321 1.040 -26.552 -25.102 -0.744 -99.200 -91.000 TRP6 321 1.020 -24.559 -25.701 -1.880 -99.200 -91.000 TYR 329 0.840 -12.973 -19.806 14.817 -99.200 -91.000 TRP 330 1.040 -18.098 -25.297 15.342 -99.200 -91.000 TRP6 330 1.020 -18.426 -27.476 14.449 -99.200 -91.000 TYR 339 0.840 -11.419 -37.272 14.356 -99.200 -91.000 TYR 345 0.840 -3.053 -28.375 1.715 -99.200 -91.000 PHE 353 1.000 -23.811 -15.229 -4.465 -99.200 -91.000 HIS 364 0.900 -19.130 -5.009 -13.216 -99.200 -91.000 TYR 371 0.840 -19.433 -18.194 0.127 -99.200 -91.000 HIS 375 0.900 -17.628 -18.548 3.755 -99.200 -91.000 TRP 380 1.040 -5.312 -13.787 8.744 -99.200 -91.000 TRP6 380 1.020 -5.591 -12.598 10.766 -99.200 -91.000 TYR 392 0.840 -10.050 -20.175 0.346 -99.200 -91.000 PHE 393 1.000 -6.267 -26.114 -3.604 -99.200 -91.000 TRP 395 1.040 -16.870 -25.894 -7.250 -99.200 -91.000 TRP6 395 1.020 -15.635 -27.743 -8.009 -99.200 -91.000 PHE 401 1.000 -23.677 -32.092 -15.364 -99.200 -91.000 TRP 403 1.040 -21.569 -32.355 -9.173 -99.200 -91.000 TRP6 403 1.020 -20.333 -33.939 -10.449 -99.200 -91.000 TYR 407 0.840 -23.804 -27.676 -18.531 -99.200 -91.000 PHE 411 1.000 -21.549 -23.692 -6.703 -99.200 -91.000 TYR 415 0.840 -21.246 -15.694 -17.672 -99.200 -91.000 TYR 418 0.840 -22.017 -23.272 -19.513 -99.200 -91.000 TYR 430 0.840 -10.413 -9.125 -13.854 -99.200 -91.000 TRP 431 1.040 -11.650 -9.286 -3.417 -99.200 -91.000 TRP6 431 1.020 -11.742 -11.343 -2.236 -99.200 -91.000 TYR 432 0.840 -8.421 -16.984 -4.962 -99.200 -91.000