============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. HIS 2 0.900 81.907 124.395 78.350 -99.200 -91.000 PHE 5 1.000 81.502 114.861 68.031 -99.200 -91.000 TYR 7 0.840 76.469 111.688 68.778 -99.200 -91.000 PHE 13 1.000 75.137 108.874 56.647 -99.200 -91.000 HIS 17 0.900 72.352 100.735 67.881 -99.200 -91.000 TYR 21 0.840 74.875 98.183 71.779 -99.200 -91.000 HIS 30 0.900 88.955 109.175 82.260 -99.200 -91.000 HIS 31 0.900 89.092 105.097 85.706 -99.200 -91.000 HIS 34 0.900 93.000 111.313 83.174 -99.200 -91.000 PHE 43 1.000 107.330 108.889 74.489 -99.200 -91.000 TRP 46 1.040 99.516 114.064 75.686 -99.200 -91.000 TRP6 46 1.020 97.175 113.818 75.796 -99.200 -91.000 TYR 53 0.840 101.192 126.881 82.938 -99.200 -91.000 PHE 58 1.000 102.455 131.122 80.483 -99.200 -91.000 TYR 84 0.840 105.921 124.423 59.627 -99.200 -91.000 HIS 95 0.900 95.089 141.818 58.526 -99.200 -91.000 PHE 97 1.000 95.295 138.981 52.734 -99.200 -91.000 TYR 98 0.840 101.445 138.715 62.179 -99.200 -91.000 PHE 113 1.000 106.140 129.478 61.085 -99.200 -91.000 TYR 122 0.840 110.445 128.458 52.556 -99.200 -91.000 PHE 133 1.000 117.814 137.428 60.829 -99.200 -91.000 PHE 151 1.000 120.785 127.284 65.100 -99.200 -91.000 PHE 154 1.000 117.869 130.962 56.632 -99.200 -91.000 TYR 162 0.840 121.579 141.564 64.299 -99.200 -91.000 TYR 172 0.840 115.265 134.831 72.014 -99.200 -91.000 TYR 191 0.840 122.824 130.107 70.681 -99.200 -91.000 PHE 194 1.000 112.245 130.091 76.646 -99.200 -91.000 PHE 204 1.000 99.376 113.635 71.676 -99.200 -91.000 PHE 234 1.000 86.759 118.186 76.181 -99.200 -91.000 TYR 245 0.840 87.398 110.234 77.131 -99.200 -91.000 TYR 247 0.840 86.492 113.729 66.426 -99.200 -91.000 TYR 255 0.840 89.439 102.038 60.357 -99.200 -91.000 TYR 266 0.840 81.676 125.603 55.065 -99.200 -91.000 TYR 272 0.840 100.229 125.993 57.393 -99.200 -91.000 PHE 273 1.000 92.876 123.151 65.094 -99.200 -91.000 TRP 276 1.040 98.363 120.701 66.281 -99.200 -91.000 TRP6 276 1.020 96.339 120.041 67.296 -99.200 -91.000 TRP 277 1.040 91.968 116.596 63.026 -99.200 -91.000 TRP6 277 1.020 91.677 115.457 61.004 -99.200 -91.000 PHE 281 1.000 92.381 112.805 65.729 -99.200 -91.000 PHE 293 1.000 95.038 109.838 53.382 -99.200 -91.000 PHE 299 1.000 84.017 121.781 51.807 -99.200 -91.000 HIS 304 0.900 82.978 126.738 43.649 -99.200 -91.000 TYR 309 0.840 86.285 111.112 45.238 -99.200 -91.000 PHE 318 1.000 84.835 110.067 59.697 -99.200 -91.000 HIS 329 0.900 87.864 141.945 61.152 -99.200 -91.000 TYR 345 0.840 68.695 135.849 47.295 -99.200 -91.000 PHE 353 1.000 71.327 134.745 55.791 -99.200 -91.000 TYR 359 0.840 77.667 124.280 59.090 -99.200 -91.000 HIS 366 0.900 79.371 117.750 50.941 -99.200 -91.000 TYR 384 0.840 88.557 129.765 77.822 -99.200 -91.000 PHE 386 1.000 95.636 126.988 68.980 -99.200 -91.000 TYR 388 0.840 86.793 123.585 75.956 -99.200 -91.000 TYR 391 0.840 93.411 118.437 77.647 -99.200 -91.000 PHE 392 1.000 86