============================================================================= 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 98.035 98.388 68.535 -99.200 -91.000 HIS 14 0.900 100.647 103.355 69.656 -99.200 -91.000 PHE 19 1.000 100.333 97.278 60.625 -99.200 -91.000 TYR 20 0.840 106.052 91.253 57.194 -99.200 -91.000 TRP 34 1.040 100.491 68.482 52.226 -99.200 -91.000 TRP6 34 1.020 101.843 69.539 50.609 -99.200 -91.000 PHE 38 1.000 100.110 67.633 46.990 -99.200 -91.000 HIS 44 0.900 109.943 65.988 56.613 -99.200 -91.000 TYR 45 0.840 107.361 76.354 56.574 -99.200 -91.000 PHE 66 1.000 108.691 72.087 61.678 -99.200 -91.000 PHE 89 1.000 121.649 70.565 57.751 -99.200 -91.000 HIS 91 0.900 122.378 73.852 51.503 -99.200 -91.000 PHE 101 1.000 123.130 72.055 66.523 -99.200 -91.000 PHE 112 1.000 124.166 61.340 48.358 -99.200 -91.000 PHE 116 1.000 135.826 66.254 46.575 -99.200 -91.000 HIS 122 0.900 133.593 56.623 56.050 -99.200 -91.000 TYR 124 0.840 134.337 65.784 60.101 -99.200 -91.000 HIS 125 0.900 124.874 62.718 61.194 -99.200 -91.000 PHE 149 1.000 122.118 73.942 45.988 -99.200 -91.000 HIS 158 0.900 131.409 58.422 41.090 -99.200 -91.000 TYR 162 0.840 133.110 58.184 47.271 -99.200 -91.000 PHE 175 1.000 110.992 65.740 42.116 -99.200 -91.000 HIS 176 0.900 112.389 73.123 44.895 -99.200 -91.000 TYR 187 0.840 106.206 69.874 41.043 -99.200 -91.000 TYR 188 0.840 103.604 61.414 34.734 -99.200 -91.000 PHE 198 1.000 112.916 54.183 45.789 -99.200 -91.000 HIS 206 0.900 123.052 52.523 48.676 -99.200 -91.000 TYR 209 0.840 113.186 54.144 54.507 -99.200 -91.000 HIS 218 0.900 103.183 80.105 43.424 -99.200 -91.000 TYR 232 0.840 100.194 65.056 34.843 -99.200 -91.000 PHE 240 1.000 106.285 57.181 36.452 -99.200 -91.000 PHE 241 1.000 108.794 56.522 43.471 -99.200 -91.000 PHE 255 1.000 99.725 74.115 49.574 -99.200 -91.000 PHE 256 1.000 101.608 73.747 54.269 -99.200 -91.000 HIS 259 0.900 97.743 82.471 49.719 -99.200 -91.000 TYR 260 0.840 101.962 83.151 59.696 -99.200 -91.000 TYR 277 0.840 98.729 112.016 40.610 -99.200 -91.000 TYR 279 0.840 101.313 108.151 45.478 -99.200 -91.000 PHE 280 1.000 110.388 108.319 46.934 -99.200 -91.000 PHE 281 1.000 103.755 103.045 49.305 -99.200 -91.000 TYR 286 0.840 118.540 97.421 48.793 -99.200 -91.000 PHE 289 1.000 106.809 95.468 49.557 -99.200 -91.000 PHE 294 1.000 117.128 88.617 45.144 -99.200 -91.000 TYR 313 0.840 91.537 102.732 40.491 -99.200 -91.000 TYR 319 0.840 110.268 105.856 42.662 -99.200 -91.000 HIS 331 0.900 110.335 99.984 37.915 -99.200 -91.000 HIS 339 0.900 95.529 112.550 49.325 -99.200 -91.000 TRP 343 1.040 98.976 103.551 58.154 -99.200 -91.000 TRP6 343 1.020 100.909 102.264 58.597 -99.200 -91.000 TYR 345 0.840 95.231 94.790 53.021 -99.200 -91.000 PHE 346 1.000 102.187 96.360 48.516 -99.200 -91.000 TRP 349 1.040 105.049 91.104 50.755 -99.200 -91.000 TRP6 349 1.020 104.735 91.084 48.393 -99.200 -91.000 TYR 352 0.840 111.056 81.700 49.505 -99.200 -91.000 PHE 360 1.000 121.765 99.924 51.282 -99.200 -91.000 PHE 363 1.000 114.946 104.299 55.774 -99.200 -91.000 TYR 366 0.840 109.814 92.545 60.250 -99.200 -91.000 TYR 369 0.840 100.301 95.133 65.507 -99.200 -91.000 TYR 370 0.840 102.431 86.621 65.711 -99.200 -91.000