============================================================================= 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. PHE 4 1.000 -26.958 27.828 18.068 -99.200 -91.000 HIS 6 0.900 -32.131 27.758 10.836 -99.200 -91.000 TRP 12 1.040 -20.539 27.112 14.099 -99.200 -91.000 TRP6 12 1.020 -19.028 28.062 15.666 -99.200 -91.000 TRP 15 1.040 -14.142 31.645 12.987 -99.200 -91.000 TRP6 15 1.020 -13.954 30.578 15.093 -99.200 -91.000 HIS 19 0.900 -10.043 30.826 12.625 -99.200 -91.000 TYR 23 0.840 -15.726 24.678 19.517 -99.200 -91.000 TRP 30 1.040 -20.558 26.588 26.274 -99.200 -91.000 TRP6 30 1.020 -18.688 28.011 26.557 -99.200 -91.000 TRP 35 1.040 -18.052 32.768 14.862 -99.200 -91.000 TRP6 35 1.020 -19.691 32.740 13.151 -99.200 -91.000 HIS 45 0.900 -16.610 49.762 14.898 -99.200 -91.000 TYR 49 0.840 -15.398 53.239 8.435 -99.200 -91.000 HIS 54 0.900 -17.648 53.489 15.718 -99.200 -91.000 PHE 56 1.000 -12.120 51.293 15.677 -99.200 -91.000 PHE 63 1.000 -7.421 36.766 19.130 -99.200 -91.000 PHE 71 1.000 -7.968 38.604 23.603 -99.200 -91.000 PHE 78 1.000 2.613 46.653 31.628 -99.200 -91.000 PHE 89 1.000 14.480 60.326 25.483 -99.200 -91.000 PHE 94 1.000 18.951 75.121 22.212 -99.200 -91.000 TYR 95 0.840 15.319 65.624 17.400 -99.200 -91.000 TRP 103 1.040 12.277 53.882 14.348 -99.200 -91.000 TRP6 103 1.020 14.340 54.781 13.588 -99.200 -91.000 TYR 108 0.840 16.588 50.863 13.607 -99.200 -91.000 TRP 121 1.040 5.235 38.771 30.293 -99.200 -91.000 TRP6 121 1.020 7.394 37.807 30.490 -99.200 -91.000 PHE 123 1.000 5.657 36.666 21.706 -99.200 -91.000 PHE 134 1.000 19.186 47.219 11.466 -99.200 -91.000 TYR 167 0.840 9.445 42.572 37.567 -99.200 -91.000 PHE 169 1.000 13.357 46.022 28.129 -99.200 -91.000 TYR 171 0.840 16.776 35.860 31.874 -99.200 -91.000 TYR 184 0.840 14.902 28.374 25.537 -99.200 -91.000 TYR 186 0.840 5.513 31.623 22.475 -99.200 -91.000 TYR 195 0.840 21.443 31.923 28.657 -99.200 -91.000 TYR 199 0.840 23.270 26.772 20.232 -99.200 -91.000 PHE 207 1.000 14.511 49.111 33.640 -99.200 -91.000 HIS 235 0.900 -12.409 49.198 26.444 -99.200 -91.000 PHE 238 1.000 -5.896 46.674 20.573 -99.200 -91.000 PHE 240 1.000 -13.725 39.861 17.933 -99.200 -91.000 TYR 241 0.840 -7.101 48.217 14.012 -99.200 -91.000 TYR 246 0.840 -8.886 50.798 19.457 -99.200 -91.000 PHE 247 1.000 -11.179 58.718 20.547 -99.200 -91.000 HIS 258 0.900 -1.459 43.196 24.207 -99.200 -91.000 TYR 265 0.840 6.659 60.293 15.031 -99.200 -91.000 PHE 267 1.000 0.684 64.000 7.920 -99.200 -91.000 TYR 277 0.840 -0.652 56.841 11.518 -99.200 -91.000 TRP 278 1.040 1.288 57.441 19.784 -99.200 -91.000 TRP6 278 1.020 3.444 58.425 19.858 -99.200 -91.000 TRP 284 1.040 -2.908 39.699 20.657 -99.200 -91.000 TRP6 284 1.020 -4.657 41.265 21.020 -99.200 -91.000 TRP 288 1.040 -5.913 41.966 16.303 -99.200 -91.000 TRP6 288 1.020 -4.676 43.983 16.471 -99.200 -91.000 TYR 293 0.840 3.467 46.135 12.121 -99.200 -91.000 HIS 303 0.900 -8.129