============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 29 1.040 -35.860 38.245 22.274 -99.200 -91.000 TRP6 29 1.020 -35.257 36.124 21.429 -99.200 -91.000 TYR 43 0.840 -40.365 41.770 22.740 -99.200 -91.000 HIS 50 0.900 -47.796 32.879 15.973 -99.200 -91.000 TRP 51 1.040 -48.591 38.665 20.763 -99.200 -91.000 TRP6 51 1.020 -48.011 40.929 21.025 -99.200 -91.000 PHE 54 1.000 -38.884 39.272 14.240 -99.200 -91.000 TYR 68 0.840 -28.580 35.205 22.809 -99.200 -91.000 TRP 69 1.040 -35.106 31.350 27.940 -99.200 -91.000 TRP6 69 1.020 -32.918 30.948 28.766 -99.200 -91.000 TRP 85 1.040 -28.633 25.850 23.011 -99.200 -91.000 TRP6 85 1.020 -27.282 24.060 23.698 -99.200 -91.000 PHE 93 1.000 -9.881 34.108 23.840 -99.200 -91.000 PHE 94 1.000 -2.934 31.138 20.932 -99.200 -91.000 PHE 109 1.000 13.084 27.898 28.263 -99.200 -91.000 TRP 126 1.040 4.929 25.663 20.842 -99.200 -91.000 TRP6 126 1.020 4.888 27.194 22.637 -99.200 -91.000 TRP 127 1.040 5.665 30.719 14.217 -99.200 -91.000 TRP6 127 1.020 6.780 30.327 12.149 -99.200 -91.000 PHE 153 1.000 11.291 30.136 23.122 -99.200 -91.000 HIS 158 0.900 -5.303 26.109 10.090 -99.200 -91.000 HIS 172 0.900 14.193 38.238 31.625 -99.200 -91.000