============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. HIS 12 0.900 141.807 84.869 66.752 -99.200 -91.000 PHE 18 1.000 138.589 85.342 59.208 -99.200 -91.000 TYR 19 0.840 132.782 91.461 56.184 -99.200 -91.000 TRP 33 1.040 138.031 114.249 50.831 -99.200 -91.000 TRP6 33 1.020 136.541 113.234 49.294 -99.200 -91.000 PHE 37 1.000 138.048 115.189 45.555 -99.200 -91.000 HIS 43 0.900 128.900 116.602 55.890 -99.200 -91.000 TYR 44 0.840 131.506 106.269 55.683 -99.200 -91.000 PHE 65 1.000 130.383 110.655 60.955 -99.200 -91.000 PHE 88 1.000 117.114 112.403 57.869 -99.200 -91.000 HIS 90 0.900 116.142 108.860 51.684 -99.200 -91.000 PHE 100 1.000 116.452 110.139 66.487 -99.200 -91.000 PHE 111 1.000 114.087 121.266 48.628 -99.200 -91.000 PHE 115 1.000 102.505 116.484 47.605 -99.200 -91.000 HIS 121 0.900 105.133 125.862 57.005 -99.200 -91.000 TYR 123 0.840 104.907 116.762 60.974 -99.200 -91.000 HIS 124 0.900 114.370 120.043 61.824 -99.200 -91.000 PHE 148 1.000 116.137 108.736 46.172 -99.200 -91.000 HIS 157 0.900 106.288 124.632 41.950 -99.200 -91.000 TYR 161 0.840 105.228 124.412 48.012 -99.200 -91.000 PHE 174 1.000 126.836 116.958 41.612 -99.200 -91.000 HIS 175 0.900 125.695 109.625 44.495 -99.200 -91.000 TYR 186 0.840 131.457 112.900 40.141 -99.200 -91.000 TYR 187 0.840 133.494 121.296 33.508 -99.200 -91.000 PHE 197 1.000 125.232 128.868 45.278 -99.200 -91.000 HIS 205 0.900 115.276 130.062 48.945 -99.200 -91.000 TYR 208 0.840 125.595 128.458 53.953 -99.200 -91.000 HIS 217 0.900 134.702 102.569 42.497 -99.200 -91.000 TYR 227 0.840 139.542 107.853 37.431 -99.200 -91.000 TYR 231 0.840 136.747 117.714 33.333 -99.200 -91.000 PHE 239 1.000 131.044 125.461 35.522 -99.200 -91.000 PHE 240 1.000 128.982 126.104 42.684 -99.200 -91.000 PHE 254 1.000 138.589 108.578 48.130 -99.200 -91.000 PHE 255 1.000 136.976 108.900 52.961 -99.200 -91.000 HIS 258 0.900 140.567 100.068 47.944 -99.200 -91.000 TYR 259 0.840 137.124 99.497 58.172 -99.200 -91.000 TYR 276 0.840 138.937 70.681 39.310 -99.200 -91.000 TYR 278 0.840 136.601 74.504 44.296 -99.200 -91.000 PHE 279 1.000 127.712 74.341 46.249 -99.200 -91.000 PHE 280 1.000 134.414 79.602 48.233 -99.200 -91.000 TYR 285 0.840 119.727 85.395 48.526 -99.200 -91.000 PHE 288 1.000 131.503 87.209 48.660 -99.200 -91.000 PHE 293 1.000 120.700 94.029 44.902 -99.200 -91.000 TYR 311 0.840 146.255 79.885 38.814 -99.200 -91.000 TYR 317 0.840 127.645 76.816 42.028 -99.200 -91.000 HIS 329 0.900 127.220 82.799 37.367 -99.200 -91.000 HIS 337 0.900 142.728 70.125 47.824 -99.200 -91.000 TRP 341 1.040 139.787 79.155 56.728 -99.200 -91.000 TRP6 341 1.020 137.867 80.393 57.370 -99.200 -91.000 TYR 343 0.840 143.199 87.840 51.191 -99.200 -91.000 PHE 344 1.000 135.983 86.146 47.399 -99.200 -91.000 TRP 347 1.040 133.255 91.568 49.693 -99.200 -91.000 TRP6 347 1.020 133.253 91.662 47.325 -99.200 -91.000 TYR 350 0.840 127.325 100.985 48.936 -99.200 -91.000 PHE 358 1.000 116.641 82.817 51.331 -99.200 -91.000 PHE 361 1.000 123.679 78.404 55.284 -99.200 -91.000 TYR 364 0.840 129.144 90.123 59.475 -99.200 -91.000 TYR 367 0.840 139.062 87.553 63.989 -99.200 -91.000 TYR 368 0.840 137.063 96.041 64.244 -99.200 -91.000