============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 5 0.840 -2.995 27.193 27.134 -99.200 -91.000 TYR 7 0.840 6.940 30.820 26.176 -99.200 -91.000 HIS 36 0.900 6.982 11.304 18.102 -99.200 -91.000 TRP 54 1.040 32.958 8.324 26.669 -99.200 -91.000 TRP6 54 1.020 33.641 9.159 28.766 -99.200 -91.000 HIS 59 0.900 34.118 -1.254 34.053 -99.200 -91.000 PHE 62 1.000 40.012 4.324 32.782 -99.200 -91.000 HIS 64 0.900 41.436 -3.601 26.310 -99.200 -91.000 HIS 66 0.900 41.339 -6.623 37.093 -99.200 -91.000 TYR 69 0.840 46.923 1.150 37.508 -99.200 -91.000 PHE 71 1.000 43.314 -4.610 41.266 -99.200 -91.000 PHE 78 1.000 29.026 -4.676 26.517 -99.200 -91.000 TRP 80 1.040 23.855 -3.679 22.759 -99.200 -91.000 TRP6 80 1.020 25.354 -2.107 21.862 -99.200 -91.000 TYR 90 0.840 19.730 7.934 33.834 -99.200 -91.000 TYR 98 0.840 13.755 16.365 32.405 -99.200 -91.000 HIS 106 0.900 1.033 24.689 39.716 -99.200 -91.000 HIS 113 0.900 3.060 17.355 13.747 -99.200 -91.000 PHE 116 1.000 3.222 27.964 14.018 -99.200 -91.000 TYR 131 0.840 -4.547 23.352 22.273 -99.200 -91.000 HIS 135 0.900 4.875 36.969 24.214 -99.200 -91.000 HIS 148 0.900 17.778 13.009 -0.480 -99.200 -91.000 PHE 164 1.000 25.025 3.300 19.501 -99.200 -91.000 PHE 165 1.000 21.597 6.274 21.653 -99.200 -91.000 TYR 181 0.840 28.473 15.885 18.814 -99.200 -91.000 HIS 203 0.900 37.733 16.588 2.984 -99.200 -91.000 PHE 210 1.000 35.376 19.833 17.631 -99.200 -91.000 PHE 232 1.000 42.064 12.539 1.546 -99.200 -91.000 TRP 271 1.040 23.471 5.989 6.113 -99.200 -91.000 TRP6 271 1.020 25.128 6.168 4.415 -99.200 -91.000 HIS 296 0.900 19.124 24.389 9.615 -99.200 -91.000 PHE 302 1.000 17.573 41.110 21.430 -99.200 -91.000 TYR 311 0.840 8.802 35.128 20.718 -99.200 -91.000 HIS 335 0.900 14.903 35.258 33.548 -99.200 -91.000 PHE 338 1.000 6.221 34.882 28.973 -99.200 -91.000 TYR 340 0.840 6.884 42.311 31.032 -99.200 -91.000 TYR 348 0.840 23.390 31.373 20.101 -99.200 -91.000 PHE 356 1.000 31.181 13.292 27.265 -99.200 -91.000 HIS 358 0.900 36.260 5.891 24.492 -99.200 -91.000 HIS 373 0.900 39.593 36.019 8.895 -99.200 -91.000 TYR 375 0.840 41.787 38.610 18.683 -99.200 -91.000 TYR 383 0.840 52.345 31.000 25.890 -99.200 -91.000 PHE 387 1.000 49.941 16.074 30.352 -99.200 -91.000 TYR 391 0.840 44.890 4.690 34.189 -99.200 -91.000 HIS 392 0.900 47.221 5.565 29.931 -99.200 -91.000 HIS 418 0.900 41.018 25.303 20.877 -99.200 -91.000 PHE 431 1.000 41.537 25.387 33.250 -99.200 -91.000 PHE 444 1.000 43.851 30.125 31.833 -99.200 -91.000 HIS 451 0.900 52.452 17.206 41.424 -99.200 -91.000