============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 11 1.000 45.648 141.540 30.321 -99.200 -91.000 PHE 40 1.000 41.766 138.951 43.834 -99.200 -91.000 PHE 42 1.000 39.814 136.605 37.693 -99.200 -91.000 TYR 51 0.840 38.243 134.894 43.600 -99.200 -91.000 PHE 67 1.000 27.756 139.578 52.809 -99.200 -91.000 PHE 77 1.000 28.646 122.812 34.695 -99.200 -91.000 PHE 81 1.000 27.982 114.110 40.297 -99.200 -91.000 PHE 87 1.000 29.665 120.095 48.639 -99.200 -91.000 TRP 90 1.040 19.935 127.425 45.132 -99.200 -91.000 TRP6 90 1.020 21.579 129.110 44.846 -99.200 -91.000 HIS 92 0.900 15.998 129.107 47.806 -99.200 -91.000 TRP 96 1.040 20.670 123.128 53.859 -99.200 -91.000 TRP6 96 1.020 20.323 124.413 55.826 -99.200 -91.000 HIS 100 0.900 21.393 122.232 59.594 -99.200 -91.000 PHE 107 1.000 26.933 113.544 59.176 -99.200 -91.000 TYR 115 0.840 28.424 107.609 62.548 -99.200 -91.000 HIS 116 0.900 36.886 104.519 67.784 -99.200 -91.000 TRP 130 1.040 50.035 101.667 53.698 -99.200 -91.000 TRP6 130 1.020 50.028 103.772 54.768 -99.200 -91.000 HIS 138 0.900 56.315 103.375 45.199 -99.200 -91.000 PHE 158 1.000 26.080 103.065 50.728 -99.200 -91.000 TYR 160 0.840 27.769 98.303 48.564 -99.200 -91.000 PHE 162 1.000 31.551 102.243 48.105 -99.200 -91.000 PHE 165 1.000 42.624 100.062 51.902 -99.200 -91.000 TYR 166 0.840 39.545 92.475 50.592 -99.200 -91.000 HIS 171 0.900 31.009 98.792 44.011 -99.200 -91.000 PHE 173 1.000 28.392 105.080 44.416 -99.200 -91.000 TYR 198 0.840 33.101 119.007 24.279 -99.200 -91.000 PHE 205 1.000 27.381 114.330 34.394 -99.200 -91.000 HIS 236 0.900 21.872 107.408 63.157 -99.200 -91.000 TYR 256 0.840 19.308 113.253 44.138 -99.200 -91.000 PHE 261 1.000 25.558 111.709 54.333 -99.200 -91.000 HIS 266 0.900 35.570 111.561 46.859 -99.200 -91.000 PHE 275 1.000 47.656 119.206 50.699 -99.200 -91.000 TYR 278 0.840 54.607 118.239 51.526 -99.200 -91.000 PHE 279 1.000 52.338 121.094 55.099 -99.200 -91.000 HIS 285 0.900 64.266 118.094 64.866 -99.200 -91.000 TYR 305 0.840 34.549 109.093 71.194 -99.200 -91.000 TYR 313 0.840 52.541 118.075 68.106 -99.200 -91.000 TRP 325 1.040 49.181 123.772 51.005 -99.200 -91.000 TRP6 325 1.020 48.745 125.517 49.449 -99.200 -91.000 PHE 331 1.000 33.392 129.805 53.042 -99.200 -91.000 TYR 334 0.840 22.518 134.503 48.142 -99.200 -91.000 TYR 345 0.840 36.326 147.717 49.325 -99.200 -91.000 HIS 361 0.900 42.722 128.572 56.934 -99.200 -91.000 TRP 367 1.040 46.585 132.640 60.980 -99.200 -91.000 TRP6 367 1.020 45.997 130.832 62.381 -99.200 -91.000 PHE 374 1.000 52.780 120.896 59.762 -99.200 -91.000 PHE 379 1.000 45.541 125.543 64.264 -99.200 -91.000 HIS 388 0.900 33.329 134.099 61.940 -99.200 -91.000 PHE 390 1.000 41.754 126.058 61.362 -99.200 -91.000 PHE 393 1.000 36.563 120.815 59.029 -99.200 -91.000 PHE 405 1.000 32.378 109.785 59.113 -99.200 -91.000 HIS 408 0.900 36.697 109.532 66.385 -99.200 -91.000 HIS 420 0.900 50.262 99.647 64.514 -99.200 -91.000 PHE 421 1.000 52.872 100.953 59.022 -99.200 -91.000 PHE 423 1.000 54.493 106.684 57.861 -99.200 -91.000 HIS 426 0.900 59.988 106.504 48.254 -99.200 -91.000 TYR 429 0.840 55.188 115.061 46.551 -99.200 -91.000 PHE 444 1.000 53.498 112.528 50.752 -99.200 -91.000