============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 1 1.000 19.694 51.457 65.958 -99.200 -91.000 PHE 9 1.000 26.943 64.328 58.077 -99.200 -91.000 TRP 14 1.040 33.938 61.608 63.510 -99.200 -91.000 TRP6 14 1.020 33.885 62.410 65.734 -99.200 -91.000 TYR 20 0.840 30.997 61.116 47.874 -99.200 -91.000 TRP 24 1.040 23.636 67.701 55.807 -99.200 -91.000 TRP6 24 1.020 21.881 68.654 57.087 -99.200 -91.000 TYR 32 0.840 12.456 70.262 48.518 -99.200 -91.000 PHE 36 1.000 7.054 68.392 54.391 -99.200 -91.000 PHE 45 1.000 4.816 72.290 60.605 -99.200 -91.000 PHE 46 1.000 4.902 71.756 66.605 -99.200 -91.000 PHE 66 1.000 16.237 65.664 45.319 -99.200 -91.000 PHE 74 1.000 8.773 67.061 59.433 -99.200 -91.000 PHE 98 1.000 5.972 78.301 71.459 -99.200 -91.000 TYR 123 0.840 6.681 63.718 69.674 -99.200 -91.000 PHE 125 1.000 14.268 60.656 72.941 -99.200 -91.000 PHE 144 1.000 15.748 69.026 63.956 -99.200 -91.000 TRP 149 1.040 19.404 84.236 70.828 -99.200 -91.000 TRP6 149 1.020 18.240 85.749 72.232 -99.200 -91.000 TYR 154 0.840 11.434 80.362 66.591 -99.200 -91.000 TRP 170 1.040 11.818 88.333 78.535 -99.200 -91.000 TRP6 170 1.020 11.691 86.579 80.123 -99.200 -91.000 TYR 172 0.840 20.698 94.927 75.686 -99.200 -91.000 HIS 179 0.900 22.851 84.835 82.186 -99.200 -91.000 TYR 192 0.840 14.769 66.396 71.516 -99.200 -91.000 PHE 207 1.000 19.054 73.137 62.203 -99.200 -91.000 HIS 210 0.900 15.152 83.278 65.359 -99.200 -91.000 HIS 213 0.900 17.304 88.353 64.701 -99.200 -91.000 PHE 219 1.000 26.960 83.781 69.677 -99.200 -91.000 PHE 222 1.000 22.258 87.612 78.581 -99.200 -91.000 TYR 226 0.840 23.149 79.723 78.828 -99.200 -91.000 PHE 251 1.000 22.630 77.489 60.035 -99.200 -91.000 HIS 256 0.900 29.260 89.165 61.276 -99.200 -91.000 PHE 257 1.000 27.731 87.889 66.207 -99.200 -91.000 TYR 267 0.840 28.537 72.499 69.281 -99.200 -91.000 TRP 274 1.040 23.108 84.024 51.759 -99.200 -91.000 TRP6 274 1.020 21.380 83.425 53.249 -99.200 -91.000 TYR 301 0.840 13.973 80.976 44.307 -99.200 -91.000 PHE 318 1.000 32.842 76.406 52.054 -99.200 -91.000 HIS 321 0.900 42.683 68.769 52.103 -99.200 -91.000 TYR 323 0.840 32.427 72.395 51.499 -99.200 -91.000 HIS 329 0.900 17.171 80.012 56.370 -99.200 -91.000 TYR 332 0.840 14.353 80.523 51.104 -99.200 -91.000 HIS 339 0.900 16.139 74.744 38.964 -99.200 -91.000 PHE 343 1.000 23.596 72.113 46.974 -99.200 -91.000 HIS 348 0.900 26.968 63.457 45.609 -99.200 -91.000 HIS 350 0.900 34.345 71.733 41.013 -99.200 -91.000