============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 9 0.900 97.526 34.341 5.665 -99.200 -91.000 HIS 46 0.900 79.181 15.682 -4.817 -99.200 -91.000 HIS 56 0.900 69.902 4.563 3.114 -99.200 -91.000 HIS 60 0.900 82.319 7.664 -1.220 -99.200 -91.000 PHE 66 1.000 89.355 16.013 -3.710 -99.200 -91.000 HIS 70 0.900 86.252 18.430 -7.244 -99.200 -91.000 PHE 77 1.000 101.061 21.680 -6.406 -99.200 -91.000 PHE 83 1.000 106.224 33.264 -3.253 -99.200 -91.000 HIS 87 0.900 110.166 36.158 -3.604 -99.200 -91.000 HIS 95 0.900 101.747 16.623 0.579 -99.200 -91.000 PHE 114 1.000 105.545 32.796 2.422 -99.200 -91.000 HIS 120 0.900 114.129 33.145 18.342 -99.200 -91.000 PHE 121 1.000 106.586 37.005 19.492 -99.200 -91.000 HIS 123 0.900 101.906 31.950 26.046 -99.200 -91.000 TYR 128 0.840 104.657 31.891 20.315 -99.200 -91.000 TYR 131 0.840 102.614 36.496 10.902 -99.200 -91.000 HIS 160 0.900 90.280 19.844 23.857 -99.200 -91.000 PHE 161 1.000 95.381 13.255 28.666 -99.200 -91.000 PHE 171 1.000 85.161 9.212 58.196 -99.200 -91.000 TYR 183 0.840 80.672 3.655 33.766 -99.200 -91.000 TYR 192 0.840 76.681 6.450 25.911 -99.200 -91.000 PHE 194 1.000 79.047 2.405 20.935 -99.200 -91.000 TYR 214 0.840 101.473 3.301 19.073 -99.200 -91.000 TYR 222 0.840 92.376 -0.989 27.301 -99.200 -91.000 PHE 223 1.000 93.560 -3.004 22.698 -99.200 -91.000 TYR 275 0.840 97.157 9.066 9.276 -99.200 -91.000 PHE 276 1.000 102.230 9.179 16.760 -99.200 -91.000 PHE 284 1.000 94.577 19.807 14.780 -99.200 -91.000 HIS 293 0.900 92.742 14.589 -0.149 -99.200 -91.000 HIS 297 0.900 98.166 2.992 6.559 -99.200 -91.000 TRP 306 1.040 95.936 15.815 20.096 -99.200 -91.000 TRP6 306 1.020 97.797 16.666 21.284 -99.200 -91.000 TRP 313 1.040 92.854 27.141 15.744 -99.200 -91.000 TRP6 313 1.020 93.827 25.415 14.472 -99.200 -91.000 PHE 325 1.000 88.515 19.342 9.905 -99.200 -91.000 TYR 353 0.840 80.328 32.761 28.562 -99.200 -91.000 HIS 354 0.900 87.124 32.708 23.977 -99.200 -91.000 PHE 357 1.000 88.807 24.637 13.150 -99.200 -91.000 TYR 363 0.840 82.163 21.281 5.309 -99.200 -91.000 TRP 385 1.040 83.323 16.471 32.992 -99.200 -91.000 TRP6 385 1.020 85.037 17.026 31.467 -99.200 -91.000 PHE 402 1.000 83.988 27.397 10.841 -99.200 -91.000 TRP 407 1.040 74.293 20.984 8.207 -99.200 -91.000 TRP6 407 1.020 75.069 20.611 10.406 -99.200 -91.000 TYR 440 0.840 85.276 6.522 28.657 -99.200 -91.000 PHE 461 1.000 79.445 9.073 20.960 -99.200 -91.000 TYR 478 0.840 78.785 16.920 6.696 -99.200 -91.000 TYR 484 0.840 72.223 18.709 14.433 -99.200 -91.000 PHE 491 1.000 70.469 11.693 18.113 -99.200 -91.000 HIS 492 0.900 69.303 9.075 28.088 -99.200 -91.000 TYR 508 0.840 76.608 29.145 25.515 -99.200 -91.000 TRP 514 1.040 72.170 21.007 19.396 -99.200 -91.000 TRP6 514 1.020 73.106 23.010 20.224 -99.200 -91.000