============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 1 0.840 13.966 34.761 -22.551 -99.200 -91.000 PHE 3 1.000 9.631 28.270 -25.793 -99.200 -91.000 HIS 13 0.900 -10.181 14.130 -31.614 -99.200 -91.000 PHE 18 1.000 -13.333 21.940 -26.306 -99.200 -91.000 PHE 22 1.000 5.049 18.876 -21.958 -99.200 -91.000 TRP 24 1.040 4.839 20.553 -15.287 -99.200 -91.000 TRP6 24 1.020 4.135 22.617 -14.426 -99.200 -91.000 HIS 25 0.900 2.860 15.622 -10.111 -99.200 -91.000 PHE 34 1.000 2.152 16.215 -25.658 -99.200 -91.000 TYR 45 0.840 -0.165 12.552 -28.507 -99.200 -91.000 HIS 48 0.900 11.205 9.635 -27.022 -99.200 -91.000 TYR 59 0.840 -11.207 6.035 -20.139 -99.200 -91.000 PHE 68 1.000 -13.267 12.064 -21.001 -99.200 -91.000 TYR 69 0.840 -16.414 20.182 -22.016 -99.200 -91.000 TRP 73 1.040 -0.468 14.971 -16.281 -99.200 -91.000 TRP6 73 1.020 0.017 12.715 -16.792 -99.200 -91.000 TYR 75 0.840 2.639 13.063 -5.871 -99.200 -91.000 HIS 81 0.900 4.079 3.507 -9.378 -99.200 -91.000 HIS 106 0.900 -17.371 5.943 -11.967 -99.200 -91.000 TYR 107 0.840 -13.534 10.414 -6.941 -99.200 -91.000 HIS 110 0.900 -19.064 19.829 -9.957 -99.200 -91.000 PHE 119 1.000 -5.269 15.891 -8.908 -99.200 -91.000 HIS 120 0.900 -3.492 21.818 -1.233 -99.200 -91.000 HIS 134 0.900 -25.300 28.487 -11.914 -99.200 -91.000 TRP 139 1.040 -14.567 16.112 -6.204 -99.200 -91.000 TRP6 139 1.020 -16.478 14.734 -5.904 -99.200 -91.000 PHE 150 1.000 -14.987 25.378 -1.596 -99.200 -91.000 HIS 156 0.900 -18.021 32.049 -9.499 -99.200 -91.000 TYR 165 0.840 -6.268 23.796 -4.947 -99.200 -91.000 HIS 179 0.900 -19.996 39.678 -17.367 -99.200 -91.000 TRP 184 1.040 -14.707 30.322 -3.737 -99.200 -91.000 TRP6 184 1.020 -16.987 30.327 -3.044 -99.200 -91.000 TYR 199 0.840 -6.000 13.188 3.708 -99.200 -91.000 TYR 201 0.840 -16.611 8.203 5.431 -99.200 -91.000 PHE 210 1.000 -16.109 13.602 4.908 -99.200 -91.000 HIS 216 0.900 -24.389 27.295 0.549 -99.200 -91.000 PHE 217 1.000 -23.098 33.311 3.058 -99.200 -91.000 PHE 220 1.000 -12.102 40.785 -3.716 -99.200 -91.000 HIS 226 0.900 -10.996 39.921 -16.746 -99.200 -91.000 TYR 229 0.840 -19.990 33.884 -21.060 -99.200 -91.000 TRP 235 1.040 -4.428 32.278 -6.322 -99.200 -91.000 TRP6 235 1.020 -4.825 34.126 -4.877 -99.200 -91.000 TRP 252 1.040 -7.466 40.691 -10.888 -99.200 -91.000 TRP6 252 1.020 -8.726 40.214 -8.921 -99.200 -91.000 PHE 277 1.000 1.014 41.008 -18.417 -99.200 -91.000 TYR 279 0.840 -4.705 38.342 -25.164 -99.200 -91.000 TRP 285 1.040 -17.651 31.359 -24.445 -99.200 -91.000 TRP6 285 1.020 -17.897 29.422 -23.036 -99.200 -91.000 TYR 286 0.840 -12.934 25.508 -21.700 -99.200 -91.000 PHE 289 1.000 -3.745 32.941 -17.740 -99.200 -91.000 PHE 293 1.000 8.042 23.587 -10.298 -99.200 -91.000 TRP 294 1.040 11.392 26.751 -11.886 -99.200 -91.000 TRP6 294 1.020 11.926 26.369 -9.583 -99.200 -91.000 TYR 308 0.840 -0.404 37.335 -28.865 -99.200 -91.000 TRP 310 1.040 2.587 38.930 -22.422 -99.200 -91.000 TRP6 310 1.020 0.799 37.573 -23.204 -99.200 -91.000 HIS 318 0.900 4.494 48.714 -14.968 -99.200 -91.000 HIS 327 0.900 4.724 26.145 -39.162 -99.200 -91.000 HIS 328 0.900 4.277 27.688 -43.702 -99.200 -91.000 PHE 339 1.000 5.587 27.685 -21.032 -99.200 -91.000 TRP 356 1.040 -0.023 23.293 -34.167 -99.200 -91.000 TRP6 356 1.020 0.969 23.489 -36.348 -99.200 -91.000 TRP 358 1.040 5.408 26.285 -31.056 -99.200 -91.000 TRP6 358 1.020 6.210 27.890 -32.599 -99.200 -91.000