============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 27 0.840 84.120 67.933 88.965 -99.200 -91.000 PHE 29 1.000 90.041 64.446 90.068 -99.200 -91.000 PHE 32 1.000 84.392 69.640 84.063 -99.200 -91.000 HIS 35 0.900 93.130 77.340 86.289 -99.200 -91.000 TRP 36 1.040 96.056 73.261 93.010 -99.200 -91.000 TRP6 36 1.020 95.167 72.941 95.173 -99.200 -91.000 PHE 45 1.000 91.052 85.931 95.136 -99.200 -91.000 TRP 47 1.040 97.044 80.127 87.507 -99.200 -91.000 TRP6 47 1.020 98.852 79.991 85.997 -99.200 -91.000 TRP 50 1.040 96.593 75.149 83.847 -99.200 -91.000 TRP6 50 1.020 97.099 73.250 82.528 -99.200 -91.000 TYR 54 0.840 92.169 63.010 78.675 -99.200 -91.000 PHE 60 1.000 104.474 73.160 87.380 -99.200 -91.000 PHE 64 1.000 103.304 80.940 93.735 -99.200 -91.000 PHE 70 1.000 100.371 73.091 90.623 -99.200 -91.000 TYR 80 0.840 96.209 64.611 97.201 -99.200 -91.000 TYR 94 0.840 98.703 78.761 99.867 -99.200 -91.000 TYR 95 0.840 90.487 81.060 98.142 -99.200 -91.000 TYR 102 0.840 86.890 72.530 74.788 -99.200 -91.000 TRP 104 1.040 79.455 72.731 69.283 -99.200 -91.000 TRP6 104 1.020 79.530 74.059 67.333 -99.200 -91.000 TYR 111 0.840 92.178 75.091 80.485 -99.200 -91.000 TRP 115 1.040 86.680 80.531 92.418 -99.200 -91.000 TRP6 115 1.020 88.706 81.645 92.897 -99.200 -91.000 PHE 134 1.000 96.047 90.567 130.711 -99.200 -91.000 TYR 150 0.840 94.724 85.227 119.734 -99.200 -91.000 PHE 151 1.000 101.441 81.465 116.124 -99.200 -91.000 TRP 159 1.040 80.773 89.032 125.198 -99.200 -91.000 TRP6 159 1.020 81.898 90.302 126.845 -99.200 -91.000 HIS 169 0.900 79.764 95.578 117.259 -99.200 -91.000 PHE 171 1.000 85.881 95.990 117.251 -99.200 -91.000 TYR 181 0.840 97.722 86.009 114.598 -99.200 -91.000 TYR 199 0.840 76.600 92.402 131.511 -99.200 -91.000 HIS 205 0.900 94.884 79.916 121.325 -99.200 -91.000 PHE 239 1.000 56.565 115.913 113.847 -99.200 -91.000 PHE 241 1.000 49.892 115.561 113.123 -99.200 -91.000 HIS 266 0.900 65.264 109.493 98.476 -99.200 -91.000 PHE 273 1.000 54.182 103.606 110.621 -99.200 -91.000 TRP 275 1.040 49.221 102.261 114.820 -99.200 -91.000 TRP6 275 1.020 48.887 104.571 115.224 -99.200 -91.000 TYR 276 0.840 52.385 98.671 121.462 -99.200 -91.000 HIS 283 0.900 48.098 92.839 115.984 -99.200 -91.000 TYR 294 0.840 57.683 119.131 96.053 -99.200 -91.000 TYR 298 0.840 60.980 107.502 99.799 -99.200 -91.000 HIS 308 0.900 32.464 107.454 116.353 -99.200 -91.000 TRP 311 1.040 39.292 111.151 120.870 -99.200 -91.000 TRP6 311 1.020 41.651 111.272 120.875 -99.200 -91.000 TYR 317 0.840 43.403 105.565 120.699 -99.200 -91.000 TYR 347 0.840 26.100 133.891 124.296 -99.200 -91.000 PHE 370 1.000 34.945 126.014 122.852 -99.200 -91.000 TYR 371 0.840 39.518 121.322 129.116 -99.200 -91.000 TRP 379 1.040 28.304 130.119 110.261 -99.200 -91.000 TRP6 379 1.020 26.827 131.701 111.243 -99.200 -91.000 TYR 389 0.840 30.988 127.483 107.397 -99.200 -91.000 PHE 402 1.000 40.860 125.660 125.157 -99.200 -91.000 PHE 403 1.000 37.952 133.939 122.843 -99.200 -91.000 TYR 405 0.840 34.360 136.238 118.612 -99.200 -91.000 TRP 415 1.040 21.476 140.969 107.519 -99.200 -91.000 TRP6 415 1.020 21.250 139.207 109.067 -99.200 -91.000 PHE 421 1.000 21.794 133.518 106.325 -99.200 -91.000 HIS 427 0.900 32.642 120.753 124.015 -99.200 -91.000 HIS 431 0.900 20.099 117.191 126.276 -99.200 -91.000 HIS 433 0.900 27.332 113.877 122.967 -99.200 -91.000 TYR 434 0.840 23.797 119.620 115.692 -99.200 -91.000