============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. TRP 6 1.040 21.547 107.963 55.825 -99.200 -91.000 TRP6 6 1.020 22.156 106.059 57.090 -99.200 -91.000 PHE 9 1.000 20.019 100.202 52.114 -99.200 -91.000 TYR 24 0.840 1.982 109.815 57.597 -99.200 -91.000 TYR 39 0.840 4.516 112.181 77.211 -99.200 -91.000 TYR 43 0.840 12.684 112.863 84.815 -99.200 -91.000 PHE 47 1.000 16.189 115.228 88.843 -99.200 -91.000 TRP 50 1.040 12.266 115.424 94.729 -99.200 -91.000 TRP6 50 1.020 14.187 114.164 94.173 -99.200 -91.000 TYR 59 0.840 7.941 121.545 94.935 -99.200 -91.000 PHE 67 1.000 11.428 107.031 86.174 -99.200 -91.000 TYR 80 0.840 4.704 103.325 65.361 -99.200 -91.000 PHE 81 1.000 10.021 106.150 66.210 -99.200 -91.000 TYR 87 0.840 7.597 101.800 56.273 -99.200 -91.000 TYR 95 0.840 15.260 100.678 68.312 -99.200 -91.000 PHE 101 1.000 16.687 111.671 73.793 -99.200 -91.000 TRP 116 1.040 12.390 110.319 93.024 -99.200 -91.000 TRP6 116 1.020 12.745 109.918 90.720 -99.200 -91.000 TYR 127 0.840 21.041 96.526 87.420 -99.200 -91.000 TYR 133 0.840 12.671 98.176 78.695 -99.200 -91.000 TYR 137 0.840 15.510 99.860 73.983 -99.200 -91.000 HIS 140 0.900 15.202 96.975 65.944 -99.200 -91.000 TRP 144 1.040 16.077 95.253 61.910 -99.200 -91.000 TRP6 144 1.020 15.148 94.740 59.798 -99.200 -91.000 TYR 145 0.840 26.298 98.150 60.741 -99.200 -91.000 TRP 160 1.040 34.456 100.231 49.538 -99.200 -91.000 TRP6 160 1.020 35.173 102.430 50.043 -99.200 -91.000 PHE 163 1.000 30.178 97.396 52.477 -99.200 -91.000 TYR 166 0.840 24.057 100.477 55.968 -99.200 -91.000 PHE 181 1.000 22.213 102.129 74.214 -99.200 -91.000 TYR 184 0.840 23.716 105.878 78.561 -99.200 -91.000 TYR 189 0.840 30.567 102.090 83.782 -99.200 -91.000 PHE 204 1.000 31.575 107.293 70.967 -99.200 -91.000 TYR 209 0.840 38.571 103.356 56.742 -99.200 -91.000 HIS 233 0.900 44.354 100.193 63.093 -99.200 -91.000 PHE 235 1.000 42.915 105.732 68.199 -99.200 -91.000 TRP 237 1.040 47.391 108.163 69.151 -99.200 -91.000 TRP6 237 1.020 45.444 109.468 69.465 -99.200 -91.000 PHE 243 1.000 50.744 112.481 50.640 -99.200 -91.000 TRP 244 1.040 57.184 106.941 46.494 -99.200 -91.000 TRP6 244 1.020 56.706 106.639 48.790 -99.200 -91.000 TYR 249 0.840 55.859 110.494 29.953 -99.200 -91.000 PHE 254 1.000 47.948 113.948 36.609 -99.200 -91.000 PHE 262 1.000 51.543 102.896 62.152 -99.200 -91.000 TYR 264 0.840 51.471 100.434 67.577 -99.200 -91.000 TYR 276 0.840 49.207 101.512 52.600 -99.200 -91.000 PHE 281 1.000 61.943 104.492 34.720 -99.200 -91.000 HIS 287 0.900 55.111 116.747 47.908 -99.200 -91.000 TYR 296 0.840 39.960 121.790 60.836 -99.200 -91.000 PHE 315 1.000 46.962 115.953 53.703 -99.200 -91.000 TYR 316 0.840 41.820 123.157 54.815 -99.200 -91.000 TYR 325 0.840 51.108 115.085 46.057 -99.200 -91.000 PHE 340 1.000 37.432 121.863 50.632 -99.200 -91.000 PHE 341 1.000 36.895 113.097 50.693 -99.200 -91.000 PHE 343 1.000 33.442 112.330 58.694 -99.200 -91.000 TYR 358 0.840 38.287 119.225 65.539 -99.200 -91.000 HIS 360 0.900 34.506 111.301 63.439 -99.200 -91.000 TYR 364 0.840 47.241 103.951 57.630 -99.200 -91.000 TYR 372 0.840 51.836 106.289 34.156 -99.200 -91.000 PHE 379 1.000 41.972 111.894 52.016 -99.200 -91.000 TRP 381 1.040 38.267 111.133 57.894 -99.200 -91.000 TRP6 381 1.020 39.026 113.366 58.059 -99.200 -91.000 HIS 383 0.900 33.884 111.120 68.382 -99.200 -91.000 TYR 393 0.840 39.079 111.803 82.251 -99.200 -91.000 PHE 407 1.000 54.756 93.692 74.297 -99.200 -91.000 HIS 420 0.900 27.799 94.930 71.530 -99.200 -91.000 PHE 447 1.000 47.429 112.470 92.201 -99.200 -91.000 TYR 454 0.840 43.651 107.021 90.747 -99.200 -91.000 TYR 460 0.840 35.872 89.032 81.899 -99.200 -91.000 TYR 472 0.840 50.118 99.315 90.485 -99.200 -91.000 PHE 489 1.000 33.366 83.882 74.183 -99.200 -91.000 TYR 502 0.840 25.188 95.503 77.718 -99.200 -91.000 PHE 505 1.000 32.087 92.447 75.205 -99.200 -91.000 TYR 507 0.840 31.851 95.995 83.430 -99.200 -91.000 PHE 511 1.000 46.320 95.829 91.104 -99.200 -91.000