============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 1 0.900 43.793 2.082 18.067 -99.200 -91.000 HIS 5 0.900 42.908 11.847 19.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t65B1 HIS 920 HA -0.02 -0.01 0.13 -0.75 4.63 3.97 1t65B1 HIS 920 HB2 -0.02 0.03 0.07 -0.04 3.26 3.31 1t65B1 HIS 920 HB3 -0.02 -0.10 0.15 -0.04 3.20 3.20 1t65B1 HIS 920 HD2 0.00 -0.01 0.09 -0.04 6.97 7.01 1t65B1 HIS 920 HE1 0.00 0.03 -0.01 -0.04 7.75 7.73 1t65B1 LYS 921 H 0.17 0.04 0.08 -0.55 8.42 8.16 1t65B1 LYS 921 HA 0.02 -0.06 0.33 -0.75 4.32 3.85 1t65B1 LYS 921 HB2 -0.12 0.01 -0.25 -0.04 1.87 1.47 1t65B1 LYS 921 HB3 -0.13 0.10 0.18 -0.04 1.79 1.90 1t65B1 LYS 921 HG2 0.05 -0.03 0.05 -0.04 1.46 1.48 1t65B1 LYS 921 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1t65B1 LYS 921 HD2 0.48 -0.01 0.07 -0.04 1.69 2.18 1t65B1 LYS 921 HD3 0.10 -0.04 -0.04 -0.04 1.68 1.66 1t65B1 LYS 921 HE2 0.09 -0.01 0.01 -0.04 2.99 3.04 1t65B1 LYS 921 HE3 0.19 0.02 0.02 -0.04 2.99 3.18 1t65B1 ILE 922 H -0.62 -0.02 -0.15 -0.55 8.25 6.91 1t65B1 ILE 922 HA -0.25 0.02 0.22 -0.75 4.18 3.42 1t65B1 ILE 922 HB -0.06 0.01 -0.01 -0.04 1.89 1.79 1t65B1 ILE 922 HG12 -0.02 0.05 0.07 -0.04 1.49 1.55 1t65B1 ILE 922 HG13 -0.04 -0.44 0.22 -0.04 1.21 0.91 1t65B1 ILE 922 HG23 0.00 -0.14 -0.16 -0.04 0.93 0.59 1t65B1 ILE 922 HD13 -0.04 0.03 0.04 -0.04 0.88 0.86 1t65B1 LEU 923 H -0.03 0.05 0.15 -0.55 8.37 7.99 1t65B1 LEU 923 HA -0.01 0.11 0.45 -0.75 4.35 4.15 1t65B1 LEU 923 HB2 -0.01 -0.06 0.04 -0.04 1.64 1.57 1t65B1 LEU 923 HB3 -0.00 0.02 -0.03 -0.04 1.64 1.59 1t65B1 LEU 923 HG -0.01 0.05 0.03 -0.04 1.64 1.66 1t65B1 LEU 923 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 1t65B1 LEU 923 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.83 1t65B1 HIS 924 H 0.03 -0.07 -0.19 -0.55 8.41 7.64 1t65B1 HIS 924 HA -0.03 -0.04 0.39 -0.75 4.63 4.20 1t65B1 HIS 924 HB2 -0.04 0.41 -0.13 -0.04 3.26 3.46 1t65B1 HIS 924 HB3 -0.03 0.08 0.21 -0.04 3.20 3.42 1t65B1 HIS 924 HD2 -0.01 -0.01 -0.05 -0.04 6.97 6.85 1t65B1 HIS 924 HE1 -0.00 -0.06 -0.00 -0.04 7.75 7.64 1t65B1 ARG 925 H 0.05 0.71 0.12 -0.55 8.46 8.79 1t65B1 ARG 925 HA -0.13 0.13 0.50 -0.75 4.34 4.08 1t65B1 ARG 925 HB2 0.01 0.00 0.13 -0.04 1.90 2.00 1t65B1 ARG 925 HB3 -0.02 -0.03 0.20 -0.04 1.80 1.92 1t65B1 ARG 925 HG2 0.03 -0.01 0.03 -0.04 1.67 1.68 1t65B1 ARG 925 HG3 0.11 0.08 0.12 -0.04 1.67 1.93 1t65B1 ARG 925 HD2 0.05 -0.01 0.04 -0.04 3.22 3.26 1t65B1 ARG 925 HD3 0.03 0.01 0.07 -0.04 3.22 3.29 1t65B1 LEU 926 H -0.07 0.20 -0.97 -0.55 8.37 6.99 1t65B1 LEU 926 HA -0.02 0.12 0.22 -0.75 4.35 3.91