============================================================================= 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. TYR 17 0.840 50.293 26.020 41.648 -99.200 -91.000 PHE 31 1.000 52.558 26.606 23.055 -99.200 -91.000 TYR 32 0.840 52.846 27.204 28.080 -99.200 -91.000 HIS 39 0.900 46.749 38.523 30.509 -99.200 -91.000 TYR 42 0.840 59.056 36.967 40.338 -99.200 -91.000 TYR 49 0.840 56.101 31.833 39.921 -99.200 -91.000 PHE 53 1.000 40.552 39.453 30.085 -99.200 -91.000 PHE 56 1.000 40.409 35.112 43.649 -99.200 -91.000 HIS 58 0.900 52.016 35.002 42.030 -99.200 -91.000 HIS 59 0.900 51.192 30.473 40.820 -99.200 -91.000 PHE 76 1.000 43.513 18.849 42.223 -99.200 -91.000 TYR 90 0.840 41.737 11.366 52.310 -99.200 -91.000 TYR 91 0.840 46.570 12.702 49.456 -99.200 -91.000 PHE 105 1.000 56.250 22.054 48.418 -99.200 -91.000 PHE 121 1.000 49.002 10.983 37.728 -99.200 -91.000 TYR 123 0.840 46.234 14.753 42.788 -99.200 -91.000 PHE 125 1.000 45.432 17.907 47.942 -99.200 -91.000 PHE 126 1.000 46.854 26.860 46.233 -99.200 -91.000 PHE 127 1.000 42.356 30.058 52.389 -99.200 -91.000 HIS 131 0.900 43.155 37.294 47.296 -99.200 -91.000 HIS 136 0.900 36.467 41.051 36.360 -99.200 -91.000 TYR 139 0.840 36.035 43.278 28.329 -99.200 -91.000 TYR 142 0.840 38.746 38.951 25.365 -99.200 -91.000 HIS 152 0.900 39.749 19.855 31.480 -99.200 -91.000 PHE 153 1.000 45.357 20.401 37.402 -99.200 -91.000 TYR 166 0.840 43.493 9.057 45.109 -99.200 -91.000 PHE 172 1.000 38.850 15.701 42.702 -99.200 -91.000 TYR 186 0.840 38.026 0.955 26.867 -99.200 -91.000 TRP 189 1.040 36.006 13.665 31.116 -99.200 -91.000 TRP6 189 1.020 35.986 11.641 29.877 -99.200 -91.000 HIS 191 0.900 31.415 18.412 40.103 -99.200 -91.000 HIS 197 0.900 36.970 17.624 32.638 -99.200 -91.000 HIS 210 0.900 45.846 13.079 27.003 -99.200 -91.000 HIS 211 0.900 43.871 16.964 28.393 -99.200 -91.000 PHE 214 1.000 45.615 27.490 31.033 -99.200 -91.000 HIS 217 0.900 35.292 35.621 28.115 -99.200 -91.000 HIS 220 0.900 34.592 34.712 19.159 -99.200 -91.000 HIS 245 0.900 36.396 17.122 24.029 -99.200 -91.000 PHE 251 1.000 34.647 24.723 18.786 -99.200 -91.000 TYR 252 0.840 37.895 18.476 20.682 -99.200 -91.000 TYR 254 0.840 42.515 17.662 23.284 -99.200 -91.000 HIS 261 0.900 55.382 19.560 29.611 -99.200 -91.000 TYR 266 0.840 36.258 21.847 28.702 -99.200 -91.000 TYR 270 0.840 27.320 18.552 31.296 -99.200 -91.000 TYR 271 0.840 24.877 23.500 38.547 -99.200 -91.000 TRP 282 1.040 29.424 9.735 26.340 -99.200 -91.000 TRP6 282 1.020 28.558 10.660 24.338 -99.200 -91.000 HIS 285 0.900 34.047 -1.003 20.428 -99.200 -91.000 TRP 292 1.040 27.649 16.119 18.799 -99.200 -91.000 TRP6 292 1.020 26.459 14.367 19.882 -99.200 -91.000 TRP 293 1.040 31.020 18.453 15.332 -99.200 -91.000 TRP6 293 1.020 32.647 20.176 15.342 -99.200 -91.000 TRP 301 1.040 43.923 13.613 22.727 -99.200 -91.000 TRP6 301 1.020 42.628 12.385 24.279 -99.200 -91.000 TYR 302 0.840 42.749 7.177 21.599 -99.200 -91.000 PHE 336 1.000 32.907 -2.389 17.098 -99.200 -91.000 PHE 338 1.000 28.290 2.599 18.275 -99.200 -91.000 TYR 348 0.840 33.844 5.383 10.078 -99.200 -91.000 HIS 349 0.900 33.391 -2.947 11.101 -99.200 -91.000 PHE 356 1.000 42.248 11.118 7.071 -99.200 -91.000