============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. TYR 8 0.840 39.626 75.634 47.547 -99.200 -91.000 TYR 9 0.840 43.127 81.518 39.414 -99.200 -91.000 PHE 10 1.000 45.948 82.117 47.541 -99.200 -91.000 TYR 19 0.840 45.487 88.130 35.786 -99.200 -91.000 PHE 29 1.000 47.010 78.046 37.031 -99.200 -91.000 HIS 44 0.900 31.069 72.494 41.404 -99.200 -91.000 PHE 47 1.000 38.870 85.047 42.833 -99.200 -91.000 PHE 49 1.000 40.981 81.039 50.503 -99.200 -91.000 TRP 60 1.040 36.108 91.476 46.083 -99.200 -91.000 TRP6 60 1.020 37.342 89.981 44.753 -99.200 -91.000 HIS 82 0.900 36.146 77.841 26.376 -99.200 -91.000 PHE 90 1.000 31.416 84.652 46.872 -99.200 -91.000 TRP 95 1.040 45.873 78.476 58.812 -99.200 -91.000 TRP6 95 1.020 44.967 77.097 60.493 -99.200 -91.000 TYR 96 0.840 46.695 86.051 56.277 -99.200 -91.000 TYR 97 0.840 41.591 86.919 54.183 -99.200 -91.000 HIS 105 0.900 38.202 82.707 65.068 -99.200 -91.000 TYR 108 0.840 35.626 84.278 58.493 -99.200 -91.000 PHE 121 1.000 28.524 85.727 56.070 -99.200 -91.000 TYR 132 0.840 32.839 91.991 42.808 -99.200 -91.000 PHE 134 1.000 33.100 85.394 42.411 -99.200 -91.000 TRP 141 1.040 35.153 79.703 61.151 -99.200 -91.000 TRP6 141 1.020 33.148 80.439 62.088 -99.200 -91.000 TYR 143 0.840 39.023 73.292 60.092 -99.200 -91.000 PHE 152 1.000 29.870 76.695 59.574 -99.200 -91.000 TYR 177 0.840 22.674 82.097 41.129 -99.200 -91.000 PHE 188 1.000 44.481 64.986 66.468 -99.200 -91.000 PHE 189 1.000 42.594 72.158 62.918 -99.200 -91.000 TYR 193 0.840 33.210 70.644 61.494 -99.200 -91.000 TYR 194 0.840 31.930 62.850 64.035 -99.200 -91.000 TYR 206 0.840 28.887 68.673 45.199 -99.200 -91.000 TYR 212 0.840 44.001 69.294 51.120 -99.200 -91.000 TRP 218 1.040 51.742 69.744 61.347 -99.200 -91.000 TRP6 218 1.020 51.805 70.403 59.103 -99.200 -91.000 HIS 224 0.900 53.417 57.791 52.608 -99.200 -91.000 PHE 229 1.000 42.071 52.076 51.277 -99.200 -91.000 PHE 237 1.000 48.918 61.231 63.972 -99.200 -91.000 TYR 238 0.840 43.314 61.480 72.421 -99.200 -91.000 TRP 248 1.040 26.918 58.764 70.393 -99.200 -91.000 TRP6 248 1.020 28.316 58.463 68.490 -99.200 -91.000 TRP 250 1.040 35.016 53.580 77.930 -99.200 -91.000 TRP6 250 1.020 35.610 51.509 76.957 -99.200 -91.000 PHE 257 1.000 33.864 58.629 67.523 -99.200 -91.000 PHE 261 1.000 42.378 58.290 63.698 -99.200 -91.000 HIS 272 0.900 33.392 64.136 57.338 -99.200 -91.000 PHE 289 1.000 45.778 68.969 41.368 -99.200 -91.000 TYR 290 0.840 49.649 70.861 49.285 -99.200 -91.000 PHE 294 1.000 57.962 65.630 56.760 -99.200 -91.000 TYR 305 0.840 55.755 55.029 57.757 -99.200 -91.000 HIS 308 0.900 60.450 66.201 61.050 -99.200 -91.000 TYR 316 0.840 62.704 77.390 56.009 -99.200 -91.000 TYR 321 0.840 65.235 79.765 50.888 -99.200 -91.000 TRP 322 1.040 65.889 72.486 54.210 -99.200 -91.000 TRP6 322 1.020 64.080 71.014 53.820 -99.200 -91.000 TYR 340 0.840 52.757 66.129 39.512 -99.200 -91.000 TYR 351 0.840 67.828 69.101 40.185 -99.200 -91.000 TYR 353 0.840 64.787 65.221 45.270 -99.200 -91.000 TRP 357 1.040 52.684 52.393 44.935 -99.200 -91.000 TRP6 357 1.020 51.404 54.274 44.385 -99.200 -91.000 TYR 365 0.840 58.145 56.403 49.937 -99.200 -91.000 TYR 367 0.840 65.882 57.989 51.334 -99.200 -91.000 HIS 368 0.900 68.861 64.254 47.232 -99.200 -91.000 PHE 374 1.000 58.585 60.916 53.459 -99.200 -91.000 TYR 377 0.840 55.199 62.821 44.719 -99.200 -91.000 PHE 383 1.000 45.556 63.127 42.355 -99.200 -91.000 TYR 385 0.840 45.963 52.369 43.494 -99.200 -91.000 TYR 389 0.840 37.580 55.515 49.912 -99.200 -91.000 PHE 400 1.000 42.091 70.376 41.203 -99.200 -91.000 TRP 401 1.040 45.920 74.801 48.284 -99.200 -91.000 TRP6 401 1.020 44.722 76.807 48.452 -99.200 -91.000 HIS 402 0.900 47.299 76.910 44.224 -99.200 -91.000 TYR 419 0.840 43.005 58.284 36.780 -99.200 -91.000 PHE 420 1.000 36.226 61.094 39.587 -99.200 -91.000 TYR 425 0.840 41.273 54.691 34.534 -99.200 -91.000 TYR 438 0.840 37.592 55.319 61.617 -99.200 -91.000 TYR 454 0.840 13.091 42.951 77.245 -99.200 -91.000 TYR 460 0.840 16.644 38.652 77.733 -99.200 -91.000 TYR 468 0.840 11.844 47.105 73.953 -99.200 -91.000 TYR 471 0.840 17.852 51.553 66.937 -99.200 -91.000 TRP 473 1.040 17.971 47.350 71.919 -99.200 -91.000 TRP6 473 1.020 18.605 49.497 72.665 -99.200 -91.000 TRP 477 1.040 25.441 44.527 83.939 -99.200 -91.000 TRP6 477 1.020 25.896 46.663 83.059 -99.200 -91.000 TYR 479 0.840 22.692 36.432 87.680 -99.200 -91.000 TRP 490 1.040 19.048 45.617 77.856 -99.200 -91.000 TRP6 490 1.020 19.008 43.506 76.827 -99.200 -91.000