============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 12 1.040 2.987 19.616 3.785 -99.200 -91.000 TRP6 12 1.020 3.898 18.879 1.731 -99.200 -91.000 TRP 14 1.040 9.057 17.158 4.983 -99.200 -91.000 TRP6 14 1.020 7.960 15.244 4.161 -99.200 -91.000 TYR 20 0.840 17.571 33.742 20.145 -99.200 -91.000 HIS 24 0.900 8.099 29.788 13.225 -99.200 -91.000 TRP 35 1.040 22.451 15.043 13.099 -99.200 -91.000 TRP6 35 1.020 24.091 16.756 13.270 -99.200 -91.000 HIS 41 0.900 18.159 33.494 6.476 -99.200 -91.000 PHE 43 1.000 19.668 28.214 13.275 -99.200 -91.000 HIS 47 0.900 19.520 35.484 17.583 -99.200 -91.000 TYR 51 0.840 18.750 29.740 17.909 -99.200 -91.000 HIS 58 0.900 -2.437 21.586 11.227 -99.200 -91.000 TYR 63 0.840 -0.358 19.218 24.879 -99.200 -91.000 HIS 78 0.900 29.093 25.214 3.255 -99.200 -91.000 TYR 81 0.840 24.711 33.127 5.348 -99.200 -91.000 PHE 101 1.000 12.693 9.269 12.292 -99.200 -91.000 TYR 104 0.840 0.035 13.186 13.852 -99.200 -91.000 PHE 117 1.000 14.928 17.471 -6.740 -99.200 -91.000 HIS 122 0.900 2.879 22.856 -10.731 -99.200 -91.000 TRP 128 1.040 3.302 26.560 11.710 -99.200 -91.000 TRP6 128 1.020 4.940 24.841 11.795 -99.200 -91.000 HIS 130 0.900 5.699 38.116 9.096 -99.200 -91.000 TYR 159 0.840 14.407 38.182 -6.824 -99.200 -91.000 HIS 168 0.900 18.853 42.414 -8.052 -99.200 -91.000 PHE 169 1.000 24.587 35.957 -8.922 -99.200 -91.000 TYR 179 0.840 2.658 30.261 -8.928 -99.200 -91.000 TRP 202 1.040 5.923 13.850 -1.197 -99.200 -91.000 TRP6 202 1.020 5.123 15.786 -2.342 -99.200 -91.000 TYR 203 0.840 14.214 12.094 -3.120 -99.200 -91.000 TRP 210 1.040 18.268 35.013 -1.381 -99.200 -91.000 TRP6 210 1.020 17.883 36.535 -3.135 -99.200 -91.000 TYR 223 0.840 12.153 28.160 -2.180 -99.200 -91.000 TYR 229 0.840 25.347 24.126 0.346 -99.200 -91.000 TRP 232 1.040 29.423 20.938 5.050 -99.200 -91.000 TRP6 232 1.020 27.496 21.746 6.139 -99.200 -91.000