============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. TRP 2 1.040 2.912 -40.614 -2.468 -99.200 -91.000 TRP6 2 1.020 3.606 -38.393 -2.041 -99.200 -91.000 PHE 29 1.000 29.807 -18.533 -1.869 -99.200 -91.000 TYR 42 0.840 10.042 -25.169 2.218 -99.200 -91.000 TRP 62 1.040 12.307 -42.666 -2.293 -99.200 -91.000 TRP6 62 1.020 10.379 -41.722 -1.303 -99.200 -91.000 TYR 64 0.840 10.387 -38.899 -6.514 -99.200 -91.000 PHE 68 1.000 19.638 -35.235 4.579 -99.200 -91.000 HIS 73 0.900 27.881 -19.935 2.172 -99.200 -91.000 PHE 80 1.000 22.510 -27.444 -6.771 -99.200 -91.000 TYR 107 0.840 27.116 -30.978 27.336 -99.200 -91.000 TRP 116 1.040 29.130 -23.716 12.670 -99.200 -91.000 TRP6 116 1.020 29.780 -24.910 14.608 -99.200 -91.000 TRP 133 1.040 35.114 -20.339 16.662 -99.200 -91.000 TRP6 133 1.020 32.770 -20.170 16.896 -99.200 -91.000 TYR 136 0.840 29.712 -16.629 5.549 -99.200 -91.000 TYR 138 0.840 25.279 -14.865 9.334 -99.200 -91.000 PHE 155 1.000 47.365 -23.159 16.277 -99.200 -91.000 HIS 157 0.900 41.264 -25.112 20.827 -99.200 -91.000 HIS 173 0.900 18.484 -48.987 6.726 -99.200 -91.000 PHE 188 1.000 31.187 -38.891 17.312 -99.200 -91.000 PHE 198 1.000 28.501 -42.403 5.349 -99.200 -91.000 TRP 217 1.040 42.822 -9.669 13.384 -99.200 -91.000 TRP6 217 1.020 40.707 -8.865 12.678 -99.200 -91.000 TYR 222 0.840 56.812 -13.439 7.820 -99.200 -91.000 PHE 225 1.000 55.907 -20.619 1.041 -99.200 -91.000 PHE 228 1.000 53.101 -17.123 4.937 -99.200 -91.000 PHE 243 1.000 48.891 -28.058 19.477 -99.200 -91.000 TYR 248 0.840 42.609 -16.691 12.809 -99.200 -91.000 PHE 254 1.000 47.902 -9.783 0.993 -99.200 -91.000 PHE 268 1.000 45.067 -6.379 10.778 -99.200 -91.000 PHE 269 1.000 48.026 -5.213 6.053 -99.200 -91.000 TYR 290 0.840 54.774 -15.373 0.257 -99.200 -91.000 TYR 298 0.840 42.908 -8.914 25.575 -99.200 -91.000 TYR 321 0.840 57.665 -9.365 12.821 -99.200 -91.000 PHE 325 1.000 57.163 -3.295 6.529 -99.200 -91.000 PHE 327 1.000 51.937 -3.336 9.175 -99.200 -91.000 TYR 333 0.840 36.256 -15.155 20.780 -99.200 -91.000 PHE 336 1.000 39.606 -13.280 14.642 -99.200 -91.000 HIS 341 0.900 26.554 -11.862 7.717 -99.200 -91.000 TRP 353 1.040 24.939 -16.676 -0.427 -99.200 -91.000 TRP6 353 1.020 23.983 -18.695 -1.185 -99.200 -91.000 HIS 357 0.900 31.224 -16.504 -4.891 -99.200 -91.000 TRP 359 1.040 35.570 -19.115 -3.575 -99.200 -91.000 TRP6 359 1.020 34.634 -18.871 -1.422 -99.200 -91.000 PHE 363 1.000 42.472 -30.026 4.313 -99.200 -91.000 PHE 372 1.000 49.597 -25.020 -3.999 -99.200 -91.000 PHE 377 1.000 50.195 -19.601 -3.172 -99.200 -91.000 TYR 393 0.840 44.430 -22.100 7.783 -99.200 -91.000 TRP 400 1.040 43.061 -32.355 11.005 -99.200 -91.000 TRP6 400 1.020 41.269 -31.977 9.506 -99.200 -91.000 PHE 414 1.000 46.635 -31.807 7.314 -99.200 -91.000 TYR 415 0.840 51.948 -24.867 5.321 -99.200 -91.000 PHE 421 1.000 41.754 -18.229 -7.771 -99.200 -91.000 PHE 442 1.000 53.081 -27.151 -9.483 -99.200 -91.000 TYR 450 0.840 45.871 -32.706 -5.280 -99.200 -91.000 TYR 453 0.840 37.242 -28.579 4.012 -99.200 -91.000 HIS 457 0.900 37.672 -35.504 -5.780 -99.200 -91.000 TRP 463 1.040 34.112 -38.841 -5.270 -99.200 -91.000 TRP6 463 1.020 34.225 -37.346 -3.434 -99.200 -91.000 HIS 466 0.900 38.873 -36.565 -0.908 -99.200 -91.000 PHE 467 1.000 36.297 -40.588 1.028 -99.200 -91.000 TRP 472 1.040 36.120 -46.810 -2.358 -99.200 -91.000 TRP6 472 1.020 34.494 -45.131 -2.716 -99.200 -91.000 PHE 475 1.000 32.403 -41.998 2.176 -99.200 -91.000 TYR 482 0.840 24.946 -46.457 9.866 -99.200 -91.000 PHE 495 1.000 28.958 -44.483 -2.280 -99.200 -91.000