============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 3 1.000 54.378 -5.528 43.392 -99.200 -91.000 PHE 10 1.000 47.451 -7.069 42.819 -99.200 -91.000 PHE 16 1.000 52.437 -14.700 28.075 -99.200 -91.000 TYR 28 0.840 48.467 14.832 9.997 -99.200 -91.000 HIS 45 0.900 43.964 27.301 4.497 -99.200 -91.000 TYR 55 0.840 58.017 22.780 -7.119 -99.200 -91.000 TYR 69 0.840 74.091 8.381 -8.950 -99.200 -91.000 PHE 79 1.000 79.634 8.169 0.777 -99.200 -91.000 TYR 80 0.840 75.631 13.503 -3.736 -99.200 -91.000 TYR 84 0.840 67.886 11.253 -6.615 -99.200 -91.000 HIS 90 0.900 65.457 14.831 5.505 -99.200 -91.000 PHE 104 1.000 73.029 17.299 17.901 -99.200 -91.000 TYR 107 0.840 76.083 8.745 5.749 -99.200 -91.000 TYR 115 0.840 62.763 26.287 4.943 -99.200 -91.000 TYR 118 0.840 76.184 24.636 3.983 -99.200 -91.000 PHE 123 1.000 74.052 21.934 0.539 -99.200 -91.000 TYR 128 0.840 84.298 18.476 -6.546 -99.200 -91.000 HIS 143 0.900 80.466 11.812 6.109 -99.200 -91.000 TYR 144 0.840 76.669 18.149 2.535 -99.200 -91.000 HIS 150 0.900 72.005 28.280 15.076 -99.200 -91.000 PHE 151 1.000 72.786 19.626 8.957 -99.200 -91.000 TYR 170 0.840 69.436 18.355 31.769 -99.200 -91.000 TYR 184 0.840 65.769 15.927 10.539 -99.200 -91.000 PHE 185 1.000 65.905 8.374 14.955 -99.200 -91.000 HIS 196 0.900 66.816 0.827 25.425 -99.200 -91.000 PHE 199 1.000 63.997 6.620 20.080 -99.200 -91.000 PHE 201 1.000 70.869 8.523 29.279 -99.200 -91.000 PHE 211 1.000 64.523 11.345 20.601 -99.200 -91.000 PHE 212 1.000 61.024 13.960 10.412 -99.200 -91.000 TYR 218 0.840 64.121 -2.533 0.944 -99.200 -91.000 TYR 228 0.840 60.728 -2.173 11.817 -99.200 -91.000 TYR 240 0.840 62.424 3.788 24.517 -99.200 -91.000 PHE 253 1.000 51.084 22.028 2.042 -99.200 -91.000 TYR 256 0.840 54.617 24.085 8.583 -99.200 -91.000 PHE 273 1.000 55.521 16.209 21.756 -99.200 -91.000 TYR 280 0.840 56.523 5.032 -1.490 -99.200 -91.000 HIS 283 0.900 59.931 12.906 -5.578 -99.200 -91.000 HIS 290 0.900 50.356 16.337 -9.354 -99.200 -91.000 TYR 291 0.840 48.571 23.469 -1.939 -99.200 -91.000 TRP 297 1.040 49.332 30.184 -4.921 -99.200 -91.000 TRP6 297 1.020 49.625 29.430 -2.680 -99.200 -91.000 TRP 298 1.040 55.757 25.690 -10.544 -99.200 -91.000 TRP6 298 1.020 57.360 27.364 -9.993 -99.200 -91.000 TRP 306 1.040 63.096 26.091 -9.463 -99.200 -91.000 TRP6 306 1.020 64.612 27.529 -8.399 -99.200 -91.000 PHE 318 1.000 80.519 19.352 -10.995 -99.200 -91.000 PHE 333 1.000 100.649 16.651 10.730 -99.200 -91.000 TYR 337 0.840 94.716 15.993 21.879 -99.200 -91.000 HIS 354 0.900 108.620 11.836 3.246 -99.200 -91.000 TYR 358 0.840 112.354 11.110 0.362 -99.200 -91.000 HIS 361 0.900 109.019 10.315 -5.635 -99.200 -91.000 TYR 362 0.840 104.628 12.259 -0.812 -99.200 -91.000 HIS 366 0.900 96.659 17.626 -7.778 -99.200 -91.000 PHE 367 1.000 96.346 18.171 -1.501 -99.200 -91.000