============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 2 0.840 22.666 7.535 117.045 -99.200 -91.000 PHE 3 1.000 22.417 8.965 108.041 -99.200 -91.000 HIS 13 0.900 19.579 25.306 114.115 -99.200 -91.000 TYR 19 0.840 11.212 36.059 101.804 -99.200 -91.000 TRP 24 1.040 12.072 34.506 106.254 -99.200 -91.000 TRP6 24 1.020 11.227 32.518 105.295 -99.200 -91.000 TYR 39 0.840 8.451 4.927 110.970 -99.200 -91.000 PHE 45 1.000 9.001 23.584 111.626 -99.200 -91.000 PHE 66 1.000 6.501 41.766 85.200 -99.200 -91.000 TRP 71 1.040 14.081 38.209 88.519 -99.200 -91.000 TRP6 71 1.020 16.363 37.818 88.910 -99.200 -91.000 HIS 93 0.900 22.600 24.347 102.631 -99.200 -91.000 TYR 113 0.840 20.583 10.481 100.179 -99.200 -91.000 HIS 120 0.900 23.182 21.212 90.924 -99.200 -91.000 PHE 123 1.000 15.804 25.890 91.336 -99.200 -91.000 TYR 125 0.840 16.810 22.635 80.195 -99.200 -91.000 PHE 126 1.000 13.509 25.246 83.113 -99.200 -91.000 TRP 163 1.040 -0.684 15.265 98.880 -99.200 -91.000 TRP6 163 1.020 -0.265 13.002 98.298 -99.200 -91.000 TYR 165 0.840 7.934 12.317 93.784 -99.200 -91.000 TRP 172 1.040 9.976 19.464 87.804 -99.200 -91.000 TRP6 172 1.020 8.542 17.784 86.966 -99.200 -91.000 PHE 200 1.000 9.735 30.787 98.485 -99.200 -91.000 PHE 208 1.000 16.623 35.375 93.399 -99.200 -91.000 HIS 230 0.900 -5.308 40.103 93.198 -99.200 -91.000 PHE 238 1.000 -3.493 21.972 91.170 -99.200 -91.000 HIS 247 0.900 -12.731 25.641 93.125 -99.200 -91.000 PHE 272 1.000 3.149 -5.420 72.608 -99.200 -91.000 PHE 277 1.000 8.172 -13.034 83.050 -99.200 -91.000 TYR 289 0.840 3.672 -2.277 93.935 -99.200 -91.000 PHE 290 1.000 11.151 3.027 92.034 -99.200 -91.000 HIS 291 0.900 6.267 9.392 97.818 -99.200 -91.000 PHE 312 1.000 3.549 -8.799 84.751 -99.200 -91.000 PHE 329 1.000 14.870 10.200 107.988 -99.200 -91.000 HIS 343 0.900 -3.565 9.151 98.656 -99.200 -91.000 TYR 350 0.840 -10.763 4.588 93.965 -99.200 -91.000 PHE 378 1.000 4.782 2.155 107.090 -99.200 -91.000 PHE 379 1.000 -3.828 -0.333 101.415 -99.200 -91.000 PHE 399 1.000 -0.811 10.439 93.221 -99.200 -91.000 PHE 408 1.000 -1.086 -6.640 75.164 -99.200 -91.000 TYR 423 0.840 -6.694 10.700 84.921 -99.200 -91.000 PHE 430 1.000 9.119 -2.186 80.252 -99.200 -91.000 TRP 450 1.040 9.278 6.933 80.357 -99.200 -91.000 TRP6 450 1.020 7.542 6.888 81.942 -99.200 -91.000 PHE 454 1.000 6.008 3.172 84.267 -99.200 -91.000 HIS 455 0.900 8.308 5.619 88.036 -99.200 -91.000 TYR 457 0.840 10.508 12.761 86.983 -99.200 -91.000 PHE 458 1.000 15.380 13.301 80.029 -99.200 -91.000 TRP 463 1.040 5.634 15.194 83.527 -99.200 -91.000 TRP6 463 1.020 6.139 12.893 83.286 -99.200 -91.000 TYR 466 0.840 -1.109 13.584 73.658 -99.200 -91.000 TYR 483 0.840 6.556 29.750 84.669 -99.200 -91.000 HIS 488 0.900 4.072 42.087 64.621 -99.200 -91.000 TRP 500 1.040 -11.606 54.681 54.729 -99.200 -91.000 TRP6 500 1.020