============================================================================= 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 1 0.900 -20.810 0.475 -6.228 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zrvA4 HIS 1 HA 0.00 0.02 0.22 -0.75 4.63 4.12 1zrvA4 HIS 1 HB2 0.00 -0.13 0.07 -0.04 3.26 3.16 1zrvA4 HIS 1 HB3 0.00 0.04 -0.06 -0.04 3.20 3.14 1zrvA4 HIS 1 HD2 0.00 0.02 0.00 -0.04 6.97 6.95 1zrvA4 HIS 1 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 1zrvA4 VAL 2 H 0.11 0.11 0.00 -0.55 8.24 7.91 1zrvA4 VAL 2 HA 0.03 0.15 0.54 -0.75 4.13 4.10 1zrvA4 VAL 2 HB 0.02 -0.03 0.16 -0.04 2.12 2.24 1zrvA4 VAL 2 HG13 0.04 0.03 -0.12 -0.04 0.97 0.87 1zrvA4 VAL 2 HG23 0.04 -0.01 -0.07 -0.04 0.95 0.87 1zrvA4 ASP 3 H 0.04 0.23 0.03 -0.55 8.40 8.15 1zrvA4 ASP 3 HA 0.02 0.10 0.48 -0.75 4.63 4.48 1zrvA4 ASP 3 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 1zrvA4 ASP 3 HB3 0.02 -0.13 0.07 -0.04 2.70 2.62 1zrvA4 LYS 4 H 0.01 0.21 0.24 -0.55 8.42 8.32 1zrvA4 LYS 4 HA 0.01 0.15 0.43 -0.75 4.32 4.15 1zrvA4 LYS 4 HB2 0.00 0.04 0.12 -0.04 1.87 1.99 1zrvA4 LYS 4 HB3 0.01 0.08 0.19 -0.04 1.79 2.02 1zrvA4 LYS 4 HG2 0.00 0.08 0.06 -0.04 1.46 1.57 1zrvA4 LYS 4 HG3 0.01 -0.16 0.14 -0.04 1.46 1.40 1zrvA4 LYS 4 HD2 0.00 0.04 -0.05 -0.04 1.69 1.64 1zrvA4 LYS 4 HD3 0.00 -0.02 -0.49 -0.04 1.68 1.13 1zrvA4 LYS 4 HE2 0.00 0.04 -0.01 -0.04 2.99 2.99 1zrvA4 LYS 4 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 1zrvA4 LYS 5 H 0.01 0.08 -0.20 -0.55 8.42 7.75 1zrvA4 LYS 5 HA 0.00 0.09 0.44 -0.75 4.32 4.11 1zrvA4 LYS 5 HB2 0.01 0.01 0.09 -0.04 1.87 1.94 1zrvA4 LYS 5 HB3 0.01 0.02 0.00 -0.04 1.79 1.78 1zrvA4 LYS 5 HG2 0.00 0.05 -0.01 -0.04 1.46 1.46 1zrvA4 LYS 5 HG3 0.00 0.01 -0.05 -0.04 1.46 1.39 1zrvA4 LYS 5 HD2 0.00 -0.04 0.05 -0.04 1.69 1.66 1zrvA4 LYS 5 HD3 0.00 0.01 0.01 -0.04 1.68 1.67 1zrvA4 LYS 5 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 1zrvA4 LYS 5 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1zrvA4 VAL 6 H 0.01 0.07 -0.35 -0.55 8.24 7.42 1zrvA4 VAL 6 HA 0.00 0.09 0.37 -0.75 4.13 3.84 1zrvA4 VAL 6 HB 0.01 0.14 0.02 -0.04 2.12 2.25 1zrvA4 VAL 6 HG13 0.00 0.02 -0.11 -0.04 0.97 0.85 1zrvA4 VAL 6 HG23 0.01 -0.02 0.00 -0.04 0.95 0.90 1zrvA4 ALA 7 H 0.01 0.43 -0.26 -0.55 8.40 8.03 1zrvA4 ALA 7 HA 0.01 0.08 0.42 -0.75 4.34 4.10 1zrvA4 ALA 7 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 1zrvA4 ASP 8 H 0.00 0.76 -0.01 -0.55 8.40 8.61 1zrvA4 ASP 8 HA 0.00 -0.11 0.52 -0.75 4.63 4.29 1zrvA4 ASP 8 HB2 0.00 0.11 0.21 -0.04 2.71 2.99 1zrvA4 ASP 8 HB3 0.00 -0.03 0.02 -0.04 2.70 2.64 1zrvA4 LYS 9 H 0.00 0.61 -0.27 -0.55 8.42 8.22 1zrvA4 LYS 9 HA 0.00 -0.03 0.37 -0.75 4.32 3.91 1zrvA4 LYS 9 HB2 0.00 0.10 0.14 -0.04 1.87 2.07 1zrvA4 LYS 9 HB3 0.00 0.15 0.07 -0.04 1.79 1.96 1zrvA4 LYS 9 HG2 0.00 0.01 0.08 -0.04 1.46 1.52 1zrvA4 LYS 9 HG3 0.00 -0.04 0.10 -0.04 1.46 1.48 1zrvA4 LYS 9 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 1zrvA4 LYS 9 HD3 0.00 -0.00 0.01 -0.04 1.68 1.64 1zrvA4 LYS 9 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 1zrvA4 LYS 9 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1zrvA4 VAL 10 H 0.00 0.22 -0.89 -0.55 8.24 7.02 1zrvA4 VAL 10 HA 0.00 0.16 0.91 -0.75 4.13 4.45 1zrvA4 VAL 10 HB 0.00 0.04 0.13 -0.04 2.12 2.26 1zrvA4 VAL 10 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 1zrvA4 VAL 10 HG23 0.00 0.04 -0.12 -0.04 0.95 0.83 1zrvA4 LEU 11 H 0.00 0.71 0.27 -0.55 8.37 8.80 1zrvA4 LEU 11 HA 0.00 0.12 0.57 -0.75 4.35 4.28 1zrvA4 LEU 11 HB2 0.00 0.03 0.13 -0.04 1.64 1.76 1zrvA4 LEU 11 HB3 0.00 -0.05 0.19 -0.04 1.64 1.74 1zrvA4 LEU 11 HG 0.00 0.01 -0.23 -0.04 1.64 1.38 1zrvA4 LEU 11 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1zrvA4 LEU 11 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1zrvA4 LEU 12 H 0.00 0.15 0.22 -0.55 8.37 8.20 1zrvA4 LEU 12 HA 0.00 0.10 0.52 -0.75 4.35 4.22 1zrvA4 LEU 12 HB2 0.00 0.02 0.17 -0.04 1.64 1.79 1zrvA4 LEU 12 HB3 0.00 0.03 0.02 -0.04 1.64 1.65 1zrvA4 LEU 12 HG 0.00 -0.05 0.11 -0.04 1.64 1.65 1zrvA4 LEU 12 HD13 0.00 0.01 0.03 -0.04 0.93 0.92 1zrvA4 LEU 12 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 1zrvA4 LEU 13 H 0.00 0.75 0.08 -0.55 8.37 8.66 1zrvA4 LEU 13 HA 0.00 0.03 0.33 -0.75 4.35 3.95 1zrvA4 LEU 13 HB2 0.00 0.05 0.05 -0.04 1.64 1.71 1zrvA4 LEU 13 HB3 0.00 0.17 -0.16 -0.04 1.64 1.61 1zrvA4 LEU 13 HG 0.00 -0.03 0.03 -0.04 1.64 1.61 1zrvA4 LEU 13 HD13 0.00 0.03 -0.10 -0.04 0.93 0.82 1zrvA4 LEU 13 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1zrvA4 LYS 14 H 0.00 0.17 -0.61 -0.55 8.42 7.43 1zrvA4 LYS 14 HA 0.00 0.06 0.51 -0.75 4.32 4.15 1zrvA4 LYS 14 HB2 0.00 0.03 0.13 -0.04 1.87 1.99 1zrvA4 LYS 14 HB3 0.00 0.28 0.12 -0.04 1.79 2.15 1zrvA4 LYS 14 HG2 0.00 -0.11 -0.06 -0.04 1.46 1.25 1zrvA4 LYS 14 HG3 0.00 -0.03 0.07 -0.04 1.46 1.46 1zrvA4 LYS 14 HD2 0.00 0.05 0.02 -0.04 1.69 1.72 1zrvA4 LYS 14 HD3 0.00 -0.04 0.01 -0.04 1.68 1.60 1zrvA4 LYS 14 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 1zrvA4 LYS 14 HE3 0.00 0.08 0.10 -0.04 2.99 3.14 1zrvA4 GLN 15 H 0.00 0.34 -0.37 -0.55 8.47 7.89 1zrvA4 GLN 15 HA 0.00 -0.03 0.41 -0.75 4.36 3.98 1zrvA4 GLN 15 HB2 0.00 0.27 0.25 -0.04 2.15 2.63 1zrvA4 GLN 15 HB3 0.00 0.07 0.21 -0.04 2.02 2.27 1zrvA4 GLN 15 HG2 0.00 -0.02 -0.08 -0.04 2.40 2.27 1zrvA4 GLN 15 HG3 0.00 -0.08 0.09 -0.04 2.39 2.36 1zrvA4 GLN 15 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1zrvA4 GLN 15 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1zrvA4 LEU 16 H 0.00 0.46 -0.52 -0.55 8.37 7.76 1zrvA4 LEU 16 HA 0.00 0.00 0.39 -0.75 4.35 3.99 1zrvA4 LEU 16 HB2 0.00 0.14 0.10 -0.04 1.64 1.84 1zrvA4 LEU 16 HB3 0.00 -0.06 0.04 -0.04 1.64 1.58 1zrvA4 LEU 16 HG 0.00 0.28 0.12 -0.04 1.64 2.00 1zrvA4 LEU 16 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1zrvA4 LEU 16 HD23 0.00 -0.04 -0.01 -0.04 0.89 0.80 1zrvA4 ARG 17 H 0.00 0.41 -0.27 -0.55 8.46 8.04 1zrvA4 ARG 17 HA 0.00 0.07 0.64 -0.75 4.34 4.30 1zrvA4 ARG 17 HB2 0.00 0.16 0.17 -0.04 1.90 2.19 1zrvA4 ARG 17 HB3 0.00 -0.04 0.04 -0.04 1.80 1.75 1zrvA4 ARG 17 HG2 0.00 -0.02 0.00 -0.04 1.67 1.61 1zrvA4 ARG 17 HG3 0.00 0.05 0.05 -0.04 1.67 1.73 1zrvA4 ARG 17 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 1zrvA4 ARG 17 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 1zrvA4 ILE 18 H 0.00 0.58 0.04 -0.55 8.25 8.32 1zrvA4 ILE 18 HA 0.00 0.02 0.42 -0.75 4.18 3.87 1zrvA4 ILE 18 HB 0.00 0.05 0.21 -0.04 1.89 2.11 1zrvA4 ILE 18 HG12 0.00 -0.02 -0.00 -0.04 1.49 1.42 1zrvA4 ILE 18 HG13 0.00 0.21 -0.21 -0.04 1.21 1.17 1zrvA4 ILE 18 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 1zrvA4 ILE 18 HD13 0.00 0.00 -0.04 -0.04 0.88 0.80 1zrvA4 MET 19 H 0.00 0.83 -0.15 -0.55 8.47 8.60 1zrvA4 MET 19 HA 0.00 0.01 0.43 -0.75 4.52 4.20 1zrvA4 MET 19 HB2 0.00 0.14 0.09 -0.04 2.15 2.34 1zrvA4 MET 19 HB3 0.00 -0.04 0.01 -0.04 2.03 1.96 1zrvA4 MET 19 HG2 0.00 -0.06 0.03 -0.04 2.63 2.57 1zrvA4 MET 19 HG3 0.00 0.24 0.06 -0.04 2.56 2.82 1zrvA4 MET 19 HE3 0.00 0.03 0.02 -0.04 2.10 2.11 1zrvA4 ARG 20 H 0.00 0.29 -0.36 -0.55 8.46 7.84 1zrvA4 ARG 20 HA 0.00 -0.01 0.44 -0.75 4.34 4.01 1zrvA4 ARG 20 HB2 0.00 0.19 0.16 -0.04 1.90 2.21 1zrvA4 ARG 20 HB3 0.00 -0.10 0.08 -0.04 1.80 1.74 1zrvA4 ARG 20 HG2 0.00 -0.07 0.08 -0.04 1.67 1.64 1zrvA4 ARG 20 HG3 0.00 0.27 0.24 -0.04 1.67 2.14 1zrvA4 ARG 20 HD2 0.00 -0.04 0.10 -0.04 3.22 3.24 1zrvA4 ARG 20 HD3 0.00 -0.06 0.04 -0.04 3.22 3.16 1zrvA4 LEU 21 H 0.00 0.53 -0.23 -0.55 8.37 8.12 1zrvA4 LEU 21 HA 0.00 -0.00 0.48 -0.75 4.35 4.07 1zrvA4 LEU 21 HB2 0.00 0.04 0.12 -0.04 1.64 1.77 1zrvA4 LEU 21 HB3 0.00 0.10 0.16 -0.04 1.64 1.86 1zrvA4 LEU 21 HG 0.00 -0.03 0.05 -0.04 1.64 1.61 1zrvA4 LEU 21 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 1zrvA4 LEU 21 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.75 1zrvA4 LEU 22 H 0.00 0.62 -0.05 -0.55 8.37 8.39 1zrvA4 LEU 22 HA 0.00 0.02 0.43 -0.75 4.35 4.05 1zrvA4 LEU 22 HB2 0.00 0.07 0.17 -0.04 1.64 1.84 1zrvA4 LEU 22 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 1zrvA4 LEU 22 HG 0.00 0.27 0.05 -0.04 1.64 1.92 1zrvA4 LEU 22 HD13 0.00 -0.04 -0.04 -0.04 0.93 0.81 1zrvA4 LEU 22 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1zrvA4 THR 23 H 0.00 0.56 -0.11 -0.55 8.28 8.19 1zrvA4 THR 23 HA 0.00 0.05 0.49 -0.75 4.39 4.17 1zrvA4 THR 23 HB 0.00 -0.04 -0.05 -0.04 4.32 4.19 1zrvA4 THR 23 HG23 0.00 -0.01 0.01 -0.04 1.22 1.19 1zrvA4 ARG 24 H 0.00 0.41 -0.29 -0.55 8.46 8.03 1zrvA4 ARG 24 HA 0.00 -0.02 0.34 -0.75 4.34 3.91 1zrvA4 ARG 24 HB2 0.00 0.20 0.08 -0.04 1.90 2.15 1zrvA4 ARG 24 HB3 0.00 -0.10 0.20 -0.04 1.80 1.86 1zrvA4 ARG 24 HG2 0.00 0.28 -0.22 -0.04 1.67 1.68 1zrvA4 ARG 24 HG3 0.00 -0.08 -0.05 -0.04 1.67 1.49 1zrvA4 ARG 24 HD2 0.00 -0.05 0.04 -0.04 3.22 3.17 1zrvA4 ARG 24 HD3 0.00 -0.10 0.04 -0.04 3.22 3.12 1zrvA4 LEU 25 H 0.00 0.23 -0.03 -0.55 8.37 8.01 1zrvA4 LEU 25 HA 0.00 0.12 0.14 -0.75 4.35 3.85 1zrvA4 LEU 25 HB2 0.00 -0.01 0.06 -0.04 1.64 1.66 1zrvA4 LEU 25 HB3 0.00 -0.01 0.05 -0.04 1.64 1.64 1zrvA4 LEU 25 HG 0.00 0.02 0.04 -0.04 1.64 1.66 1zrvA4 LEU 25 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1zrvA4 LEU 25 HD23 0.00 0.02 -0.06 -0.04 0.89 0.81