============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TRP 12 1.040 83.809 3.849 82.572 -99.200 -91.000 TRP6 12 1.020 85.688 3.100 81.355 -99.200 -91.000 TRP 14 1.040 88.604 3.460 87.195 -99.200 -91.000 TRP6 14 1.020 88.957 1.326 86.251 -99.200 -91.000 HIS 21 0.900 75.576 19.828 104.345 -99.200 -91.000 TYR 24 0.840 71.822 19.210 95.613 -99.200 -91.000 TRP 25 1.040 75.779 15.603 101.961 -99.200 -91.000 TRP6 25 1.020 77.831 16.338 102.863 -99.200 -91.000 HIS 27 0.900 80.361 15.216 90.455 -99.200 -91.000 PHE 28 1.000 83.732 19.116 95.603 -99.200 -91.000 HIS 35 0.900 95.365 1.431 99.769 -99.200 -91.000 TRP 38 1.040 95.518 6.157 101.069 -99.200 -91.000 TRP6 38 1.020 95.886 8.354 101.838 -99.200 -91.000 HIS 44 0.900 90.962 21.739 89.206 -99.200 -91.000 HIS 64 0.900 71.050 6.726 85.883 -99.200 -91.000 TYR 66 0.840 72.984 14.652 92.821 -99.200 -91.000 TYR 67 0.840 66.741 5.731 92.444 -99.200 -91.000 HIS 80 0.900 103.094 17.848 94.505 -99.200 -91.000 PHE 83 1.000 96.648 23.536 93.141 -99.200 -91.000 TYR 84 0.840 97.958 30.641 94.587 -99.200 -91.000 HIS 106 0.900 78.351 -4.147 89.706 -99.200 -91.000 HIS 108 0.900 87.241 -3.611 89.989 -99.200 -91.000 PHE 119 1.000 99.987 6.122 80.250 -99.200 -91.000 TRP 126 1.040 87.813 4.512 76.172 -99.200 -91.000 TRP6 126 1.020 85.605 4.598 75.312 -99.200 -91.000 TRP 130 1.040 77.986 10.879 87.320 -99.200 -91.000 TRP6 130 1.020 79.547 9.859 88.767 -99.200 -91.000 PHE 141 1.000 71.297 14.942 87.800 -99.200 -91.000 HIS 154 0.900 107.692 18.397 73.326 -99.200 -91.000 TYR 160 0.840 95.895 24.793 75.626 -99.200 -91.000 HIS 161 0.900 102.659 28.681 72.732 -99.200 -91.000 TYR 165 0.840 97.269 39.490 71.993 -99.200 -91.000 TRP 203 1.040 90.275 -0.707 81.477 -99.200 -91.000 TRP6 203 1.020 90.306 0.833 79.684 -99.200 -91.000 TRP 211 1.040 95.632 23.490 82.657 -99.200 -91.000 TRP6 211 1.020 95.932 25.233 81.079 -99.200 -91.000 TYR 224 0.840 92.592 14.757 80.249 -99.200 -91.000 TYR 229 0.840 106.532 15.992 86.953 -99.200 -91.000 TYR 230 0.840 102.847 15.933 90.018 -99.200 -91.000 TRP 233 1.040 103.142 14.191 96.787 -99.200 -91.000 TRP6 233 1.020 100.812 14.160 96.445 -99.200 -91.000 HIS 235 0.900 103.822 4.472 94.152 -99.200 -91.000 HIS 236 0.900 107.123 10.400 98.544 -99.200 -91.000 TYR 237 0.840 101.468 11.817 101.487 -99.200 -91.000