============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 60.267 28.166 -15.589 -99.200 -91.000 PHE 4 1.000 61.348 33.155 -9.865 -99.200 -91.000 TYR 18 0.840 61.727 26.616 6.717 -99.200 -91.000 PHE 33 1.000 48.146 44.799 1.434 -99.200 -91.000 HIS 37 0.900 49.998 41.875 5.129 -99.200 -91.000 HIS 42 0.900 50.076 37.833 8.068 -99.200 -91.000 HIS 43 0.900 46.373 42.114 11.632 -99.200 -91.000 HIS 51 0.900 49.567 20.162 20.995 -99.200 -91.000 TYR 53 0.840 41.632 22.093 16.016 -99.200 -91.000 TYR 59 0.840 40.535 20.335 11.531 -99.200 -91.000 TRP 70 1.040 53.877 25.960 14.907 -99.200 -91.000 TRP6 70 1.020 54.356 27.557 13.235 -99.200 -91.000 TYR 71 0.840 58.098 22.370 21.043 -99.200 -91.000 HIS 78 0.900 66.967 36.865 14.731 -99.200 -91.000 HIS 79 0.900 62.859 37.358 13.937 -99.200 -91.000 PHE 82 1.000 54.598 26.316 22.015 -99.200 -91.000 PHE 90 1.000 35.970 28.666 31.032 -99.200 -91.000 PHE 98 1.000 36.312 24.446 21.385 -99.200 -91.000 HIS 108 0.900 43.802 11.560 17.751 -99.200 -91.000 TRP 124 1.040 44.759 28.078 35.493 -99.200 -91.000 TRP6 124 1.020 43.522 26.122 34.994 -99.200 -91.000 TYR 133 0.840 30.187 27.646 32.449 -99.200 -91.000 PHE 137 1.000 46.350 23.725 31.576 -99.200 -91.000 PHE 145 1.000 55.084 35.011 21.462 -99.200 -91.000 TYR 153 0.840 57.945 28.748 8.683 -99.200 -91.000 HIS 167 0.900 54.344 47.047 -0.234 -99.200 -91.000 PHE 173 1.000 46.000 33.338 -10.142 -99.200 -91.000 TYR 189 0.840 57.484 38.104 -11.916 -99.200 -91.000 TRP 200 1.040 42.509 40.669 -0.883 -99.200 -91.000 TRP6 200 1.020 43.496 40.984 1.244 -99.200 -91.000 TYR 217 0.840 31.716 35.660 8.797 -99.200 -91.000 PHE 223 1.000 46.940 42.785 22.540 -99.200 -91.000 PHE 224 1.000 39.832 44.561 26.912 -99.200 -91.000 TYR 231 0.840 43.083 37.963 35.113 -99.200 -91.000 PHE 237 1.000 44.330 33.668 33.108 -99.200 -91.000 PHE 240 1.000 40.901 33.054 27.811 -99.200 -91.000 TYR 248 0.840 32.933 35.862 24.383 -99.200 -91.000 TYR 249 0.840 40.024 34.654 19.960 -99.200 -91.000 PHE 251 1.000 46.106 34.630 22.270 -99.200 -91.000 PHE 254 1.000 52.150 35.665 26.175 -99.200 -91.000 TYR 263 0.840 31.063 37.120 20.588 -99.200 -91.000 HIS 264 0.900 36.616 31.225 16.679 -99.200 -91.000 PHE 266 1.000 28.998 40.101 15.799 -99.200 -91.000 PHE 279 1.000 38.939 47.208 19.616 -99.200 -91.000 TYR 282 0.840 31.627 47.918 12.423 -99.200 -91.000 PHE 292 1.000 35.043 35.398 28.480 -99.200 -91.000 TYR 296 0.840 31.840 33.549 31.750 -99.200 -91.000 TYR 310 0.840 37.971 34.404 12.997 -99.200 -91.000 HIS 317 0.900 35.519 20.617 9.232 -99.200 -91.000 PHE 318 1.000 42.078 24.420 8.571 -99.200 -91.000 HIS 323 0.900 41.699 24.515 -10.647 -99.200 -91.000 HIS 326 0.900 43.976 24.007 -14.756 -99.200 -91.000 PHE 335 1.000 44.117 27.392 5.541 -99.200 -91.000 HIS 338 0.900 39.540 25.708 12.407 -99.200 -91.000 PHE 340 1.000 50.437 31.719 12.387 -99.200 -91.000 PHE 342 1.000 45.426 22.756 12.628 -99.200 -91.000 HIS 361 0.900 51.560 15.888 6.366 -99.200 -91.000 PHE 366 1.000 42.153 19.797 6.530 -99.200 -91.000