============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 3 0.900 -8.054 27.249 -57.991 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zkkH1 ARG 17 H 0.00 0.11 0.12 -0.55 8.46 8.14 1zkkH1 ARG 17 HA -0.03 0.15 0.83 -0.75 4.34 4.53 1zkkH1 ARG 17 HB2 -0.03 -0.06 0.08 -0.04 1.90 1.85 1zkkH1 ARG 17 HB3 -0.08 0.13 0.01 -0.04 1.80 1.81 1zkkH1 ARG 17 HG2 -0.05 0.02 -0.05 -0.04 1.67 1.56 1zkkH1 ARG 17 HG3 -0.02 0.02 -0.13 -0.04 1.67 1.51 1zkkH1 ARG 17 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1zkkH1 ARG 17 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.12 1zkkH1 HIS 18 H -0.15 0.13 0.17 -0.55 8.41 8.02 1zkkH1 HIS 18 HA 0.00 0.18 0.86 -0.75 4.63 4.92 1zkkH1 HIS 18 HB2 0.00 -0.02 0.18 -0.04 3.26 3.39 1zkkH1 HIS 18 HB3 0.00 0.01 0.05 -0.04 3.20 3.21 1zkkH1 HIS 18 HD2 0.00 0.03 0.03 -0.04 6.97 6.98 1zkkH1 HIS 18 HE1 0.00 -0.04 -0.15 -0.04 7.75 7.51 1zkkH1 ARG 19 H 0.15 0.14 0.13 -0.55 8.46 8.33 1zkkH1 ARG 19 HA -0.06 0.21 0.86 -0.75 4.34 4.59 1zkkH1 ARG 19 HB2 0.04 -0.04 -0.08 -0.04 1.90 1.78 1zkkH1 ARG 19 HB3 0.01 0.10 0.06 -0.04 1.80 1.93 1zkkH1 ARG 19 HG2 -0.02 0.05 -0.07 -0.04 1.67 1.59 1zkkH1 ARG 19 HG3 0.00 -0.04 -0.30 -0.04 1.67 1.28 1zkkH1 ARG 19 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 1zkkH1 ARG 19 HD3 0.00 0.02 -0.03 -0.04 3.22 3.18 1zkkH1 LYS 20 H 0.03 0.23 0.16 -0.55 8.42 8.28 1zkkH1 LYS 20 HA 0.07 0.15 0.66 -0.75 4.32 4.45 1zkkH1 LYS 20 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 1zkkH1 LYS 20 HB3 0.04 0.01 0.04 -0.04 1.79 1.84 1zkkH1 LYS 20 HG2 0.10 0.05 0.02 -0.04 1.46 1.58 1zkkH1 LYS 20 HG3 0.12 -0.04 -0.25 -0.04 1.46 1.25 1zkkH1 LYS 20 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1zkkH1 LYS 20 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 1zkkH1 LYS 20 HE2 0.10 0.01 -0.04 -0.04 2.99 3.02 1zkkH1 LYS 20 HE3 0.08 0.01 -0.06 -0.04 2.99 2.98 1zkkH1 VAL 21 H 0.03 0.27 0.05 -0.55 8.24 8.05 1zkkH1 VAL 21 HA 0.01 0.15 0.87 -0.75 4.13 4.41 1zkkH1 VAL 21 HB 0.02 -0.02 -0.05 -0.04 2.12 2.03 1zkkH1 VAL 21 HG13 0.01 0.03 -0.18 -0.04 0.97 0.79 1zkkH1 VAL 21 HG23 0.02 -0.01 -0.32 -0.04 0.95 0.61 1zkkH1 LEU 22 H 0.01 0.15 0.11 -0.55 8.37 8.09 1zkkH1 LEU 22 HA 0.01 0.07 0.60 -0.75 4.35 4.27 1zkkH1 LEU 22 HB2 0.01 -0.01 0.09 -0.04 1.64 1.69 1zkkH1 LEU 22 HB3 0.01 -0.01 0.13 -0.04 1.64 1.73 1zkkH1 LEU 22 HG 0.00 0.07 -0.17 -0.04 1.64 1.51 1zkkH1 LEU 22 HD13 0.00 -0.01 0.03 -0.04 0.93 0.92 1zkkH1 LEU 22 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1zkkH1 ARG 23 H 0.00 0.18 0.11 -0.55 8.46 8.20 1zkkH1 ARG 23 HA 0.00 0.24 0.67 -0.75 4.34 4.50 1zkkH1 ARG 23 HB2 0.00 0.00 0.08 -0.04 1.90 1.95 1zkkH1 ARG 23 HB3 0.00 0.02 0.05 -0.04 1.80 1.83 1zkkH1 ARG 23 HG2 0.01 0.03 -0.17 -0.04 1.67 1.49 1zkkH1 ARG 23 HG3 0.01 0.12 -0.20 -0.04 1.67 1.55 1zkkH1 ARG 23 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1zkkH1 ARG 23 HD3 0.00 -0.01 0.00 -0.04 3.22 3.17