============================================================================= 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 0.211 15.172 -36.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zkkG1 LYS 16 HA 0.01 -0.09 0.20 -0.75 4.32 3.68 1zkkG1 ARG 17 H -0.00 0.08 0.11 -0.55 8.46 8.10 1zkkG1 ARG 17 HA -0.03 0.12 0.82 -0.75 4.34 4.49 1zkkG1 ARG 17 HB2 -0.03 -0.06 0.10 -0.04 1.90 1.87 1zkkG1 ARG 17 HB3 -0.09 0.15 0.05 -0.04 1.80 1.87 1zkkG1 ARG 17 HG2 -0.05 0.02 0.01 -0.04 1.67 1.62 1zkkG1 ARG 17 HG3 -0.02 -0.04 -0.04 -0.04 1.67 1.53 1zkkG1 ARG 17 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.14 1zkkG1 ARG 17 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.14 1zkkG1 HIS 18 H -0.11 0.11 0.15 -0.55 8.41 8.01 1zkkG1 HIS 18 HA 0.00 0.17 0.85 -0.75 4.63 4.89 1zkkG1 HIS 18 HB2 0.00 -0.02 0.18 -0.04 3.26 3.38 1zkkG1 HIS 18 HB3 0.00 0.02 0.06 -0.04 3.20 3.23 1zkkG1 HIS 18 HD2 0.00 0.03 0.03 -0.04 6.97 6.99 1zkkG1 HIS 18 HE1 0.00 -0.04 -0.14 -0.04 7.75 7.52 1zkkG1 ARG 19 H 0.16 0.14 0.13 -0.55 8.46 8.34 1zkkG1 ARG 19 HA -0.06 0.20 0.75 -0.75 4.34 4.47 1zkkG1 ARG 19 HB2 0.01 0.05 0.13 -0.04 1.90 2.05 1zkkG1 ARG 19 HB3 -0.00 0.04 -0.09 -0.04 1.80 1.71 1zkkG1 ARG 19 HG2 0.05 -0.05 -0.04 -0.04 1.67 1.58 1zkkG1 ARG 19 HG3 0.04 -0.02 -0.34 -0.04 1.67 1.31 1zkkG1 ARG 19 HD2 0.01 0.04 -0.08 -0.04 3.22 3.15 1zkkG1 ARG 19 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 1zkkG1 LYS 20 H 0.03 0.23 0.17 -0.55 8.42 8.29 1zkkG1 LYS 20 HA 0.07 0.15 0.66 -0.75 4.32 4.44 1zkkG1 LYS 20 HB2 0.03 -0.01 0.10 -0.04 1.87 1.95 1zkkG1 LYS 20 HB3 0.04 0.01 0.05 -0.04 1.79 1.85 1zkkG1 LYS 20 HG2 0.10 0.05 0.01 -0.04 1.46 1.59 1zkkG1 LYS 20 HG3 0.11 -0.05 -0.24 -0.04 1.46 1.24 1zkkG1 LYS 20 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1zkkG1 LYS 20 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 1zkkG1 LYS 20 HE2 0.10 0.01 -0.03 -0.04 2.99 3.03 1zkkG1 LYS 20 HE3 0.08 0.01 -0.06 -0.04 2.99 2.97 1zkkG1 VAL 21 H 0.03 0.27 0.08 -0.55 8.24 8.07 1zkkG1 VAL 21 HA 0.01 0.14 0.76 -0.75 4.13 4.29 1zkkG1 VAL 21 HB 0.02 0.07 -0.24 -0.04 2.12 1.93 1zkkG1 VAL 21 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 1zkkG1 VAL 21 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.71 1zkkG1 LEU 22 H 0.01 0.21 0.10 -0.55 8.37 8.15 1zkkG1 LEU 22 HA 0.01 0.13 0.90 -0.75 4.35 4.63 1zkkG1 LEU 22 HB2 0.01 -0.01 0.03 -0.04 1.64 1.63 1zkkG1 LEU 22 HB3 0.01 -0.00 0.13 -0.04 1.64 1.74 1zkkG1 LEU 22 HG 0.00 0.05 -0.26 -0.04 1.64 1.39 1zkkG1 LEU 22 HD13 0.00 -0.02 0.05 -0.04 0.93 0.93 1zkkG1 LEU 22 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 1zkkG1 ARG 23 H 0.00 0.16 0.13 -0.55 8.46 8.20 1zkkG1 ARG 23 HA 0.00 0.11 0.50 -0.75 4.34 4.20 1zkkG1 ARG 23 HB2 0.00 0.03 0.04 -0.04 1.90 1.93 1zkkG1 ARG 23 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 1zkkG1 ARG 23 HG2 0.00 0.01 -0.07 -0.04 1.67 1.57 1zkkG1 ARG 23 HG3 0.00 -0.07 0.05 -0.04 1.67 1.61 1zkkG1 ARG 23 HD2 0.00 0.01 -0.02 -0.04 3.22 3.18 1zkkG1 ARG 23 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 1zkkG1 ASP 24 H 0.00 0.15 0.07 -0.55 8.40 8.08 1zkkG1 ASP 24 HA 0.00 0.04 0.19 -0.75 4.63 4.11 1zkkG1 ASP 24 HB2 0.00 0.27 0.43 -0.04 2.71 3.37 1zkkG1 ASP 24 HB3 0.00 -0.01 0.11 -0.04 2.70 2.75