============================================================================= 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. PHE 7 1.000 -0.919 12.974 -6.605 -99.200 -91.000 PHE 9 1.000 1.152 11.848 -11.090 -99.200 -91.000 HIS 12 0.900 -8.420 10.857 -14.451 -99.200 -91.000 TYR 13 0.840 -12.466 12.874 -7.282 -99.200 -91.000 HIS 22 0.900 -7.492 11.304 -6.555 -99.200 -91.000 TYR 23 0.840 -9.738 6.605 -11.457 -99.200 -91.000 PHE 36 1.000 2.071 2.257 -10.099 -99.200 -91.000 HIS 38 0.900 -3.297 4.282 -0.254 -99.200 -91.000 TYR 45 0.840 2.607 13.490 -1.659 -99.200 -91.000 TRP 47 1.040 1.626 3.907 -5.079 -99.200 -91.000 TRP6 47 1.020 3.280 2.250 -4.775 -99.200 -91.000 HIS 53 0.900 11.759 6.412 -12.736 -99.200 -91.000 HIS 58 0.900 3.855 -1.180 -19.592 -99.200 -91.000 TYR 78 0.840 -13.199 3.762 6.596 -99.200 -91.000 PHE 79 1.000 -14.012 -4.806 11.309 -99.200 -91.000 PHE 80 1.000 -7.760 -7.306 3.489 -99.200 -91.000 HIS 83 0.900 -9.674 0.008 3.395 -99.200 -91.000 TYR 86 0.840 -16.565 1.192 -0.374 -99.200 -91.000 PHE 90 1.000 -10.203 2.205 -8.746 -99.200 -91.000 HIS 104 0.900 4.437 0.430 1.407 -99.200 -91.000 TRP 106 1.040 -3.049 -2.788 6.484 -99.200 -91.000 TRP6 106 1.020 -4.023 -4.896 6.799 -99.200 -91.000 PHE 112 1.000 1.510 -10.246 -2.298 -99.200 -91.000 HIS 113 0.900 -8.604 -11.834 -0.226 -99.200 -91.000 TRP 114 1.040 -8.694 -8.228 -7.706 -99.200 -91.000 TRP6 114 1.020 -7.595 -8.460 -9.768 -99.200 -91.000 PHE 130 1.000 5.772 -9.703 0.966 -99.200 -91.000 PHE 134 1.000 5.177 -9.564 10.717 -99.200 -91.000 TRP 137 1.040 2.450 -9.255 19.701 -99.200 -91.000 TRP6 137 1.020 2.469 -7.236 18.468 -99.200 -91.000 TRP 140 1.040 5.719 -5.492 14.890 -99.200 -91.000 TRP6 140 1.020 4.386 -5.362 12.956 -99.200 -91.000 PHE 143 1.000 12.100 0.068 14.093 -99.200 -91.000 PHE 148 1.000 2.732 -0.777 14.036 -99.200 -91.000 PHE 151 1.000 0.348 2.892 16.506 -99.200 -91.000 PHE 167 1.000 0.021 3.747 11.386 -99.200 -91.000 TYR 175 0.840 7.759 2.731 11.659 -99.200 -91.000 HIS 187 0.900 1.032 17.332 -1.449 -99.200 -91.000 TYR 188 0.840 2.584 10.843 2.641 -99.200 -91.000 PHE 192 1.000 -6.115 10.104 6.900 -99.200 -91.000 TRP 202 1.040 -7.742 2.015 16.842 -99.200 -91.000 TRP6 202 1.020 -9.667 0.688 16.689 -99.200 -91.000 PHE 204 1.000 -5.882 -0.095 6.270 -99.200 -91.000 TYR 224 0.840 -1.823 -12.099 1.304 -99.200 -91.000 TRP 227 1.040 -2.144 -17.699 -6.027 -99.200 -91.000 TRP6 227 1.020 -1.185 -15.622 -6.558 -99.200 -91.000 HIS 229 0.900 6.257 -18.989 0.057 -99.200 -91.000 PHE 238 1.000 11.483 -2.625 -6.579 -99.200 -91.000 TRP 239 1.040 16.273 -6.602 -0.688 -99.200 -91.000 TRP6 239 1.020 18.213 -6.255 0.628 -99.200 -91.000 HIS 271 0.900 5.703 -0.191 5.867 -99.200 -91.000 TYR 272 0.840 5.204 4.511 5.589 -99.200 -91.000 TRP 288 1.040 9.498 -7.517 -13.406 -99.200 -91.000 TRP6 288 1.020 7.390 -6.804 -12.614 -99.200 -91.000 HIS 293 0.900 2.