============================================================================= 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 -12.233 7.304 3.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zrvA10 HIS 1 HA 0.00 -0.06 0.20 -0.75 4.63 4.02 1zrvA10 HIS 1 HB2 0.00 -0.07 0.01 -0.04 3.26 3.16 1zrvA10 HIS 1 HB3 0.00 0.07 -0.15 -0.04 3.20 3.08 1zrvA10 HIS 1 HD2 0.00 -0.01 0.01 -0.04 6.97 6.92 1zrvA10 HIS 1 HE1 0.00 0.02 0.01 -0.04 7.75 7.73 1zrvA10 VAL 2 H 0.09 0.10 0.06 -0.55 8.24 7.95 1zrvA10 VAL 2 HA 0.03 0.02 0.48 -0.75 4.13 3.91 1zrvA10 VAL 2 HB 0.02 0.00 0.01 -0.04 2.12 2.12 1zrvA10 VAL 2 HG13 0.02 0.02 0.04 -0.04 0.97 1.01 1zrvA10 VAL 2 HG23 0.04 0.01 0.04 -0.04 0.95 1.00 1zrvA10 ASP 3 H 0.02 0.15 0.21 -0.55 8.40 8.23 1zrvA10 ASP 3 HA 0.01 -0.00 0.39 -0.75 4.63 4.28 1zrvA10 ASP 3 HB2 0.01 0.19 -0.15 -0.04 2.71 2.73 1zrvA10 ASP 3 HB3 0.01 -0.09 0.20 -0.04 2.70 2.77 1zrvA10 LYS 4 H 0.03 0.23 -0.03 -0.55 8.42 8.10 1zrvA10 LYS 4 HA 0.03 0.12 0.30 -0.75 4.32 4.01 1zrvA10 LYS 4 HB2 0.04 -0.01 0.01 -0.04 1.87 1.87 1zrvA10 LYS 4 HB3 0.07 0.29 0.09 -0.04 1.79 2.19 1zrvA10 LYS 4 HG2 0.03 -0.07 0.15 -0.04 1.46 1.53 1zrvA10 LYS 4 HG3 0.02 -0.06 0.02 -0.04 1.46 1.39 1zrvA10 LYS 4 HD2 0.02 -0.01 0.00 -0.04 1.69 1.67 1zrvA10 LYS 4 HD3 0.03 0.13 0.05 -0.04 1.68 1.85 1zrvA10 LYS 4 HE2 0.01 -0.04 0.03 -0.04 2.99 2.94 1zrvA10 LYS 4 HE3 0.01 0.03 0.02 -0.04 2.99 3.02 1zrvA10 LYS 5 H 0.01 0.11 -0.12 -0.55 8.42 7.87 1zrvA10 LYS 5 HA 0.00 0.10 0.42 -0.75 4.32 4.09 1zrvA10 LYS 5 HB2 0.01 0.00 0.11 -0.04 1.87 1.95 1zrvA10 LYS 5 HB3 0.00 0.04 -0.02 -0.04 1.79 1.78 1zrvA10 LYS 5 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 1zrvA10 LYS 5 HG3 0.00 0.04 0.01 -0.04 1.46 1.48 1zrvA10 LYS 5 HD2 0.00 0.03 -0.07 -0.04 1.69 1.61 1zrvA10 LYS 5 HD3 0.00 -0.07 0.08 -0.04 1.68 1.65 1zrvA10 LYS 5 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1zrvA10 LYS 5 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1zrvA10 VAL 6 H 0.00 0.04 -0.34 -0.55 8.24 7.39 1zrvA10 VAL 6 HA -0.00 0.07 0.41 -0.75 4.13 3.85 1zrvA10 VAL 6 HB 0.00 0.19 0.11 -0.04 2.12 2.38 1zrvA10 VAL 6 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.87 1zrvA10 VAL 6 HG23 0.00 -0.03 0.03 -0.04 0.95 0.92 1zrvA10 ALA 7 H -0.00 0.54 -0.18 -0.55 8.40 8.21 1zrvA10 ALA 7 HA -0.02 0.04 0.39 -0.75 4.34 3.99 1zrvA10 ALA 7 HB3 -0.04 0.06 0.09 -0.04 1.41 1.47 1zrvA10 ASP 8 H -0.01 0.62 -0.20 -0.55 8.40 8.26 1zrvA10 ASP 8 HA -0.01 -0.11 0.52 -0.75 4.63 4.27 1zrvA10 ASP 8 HB2 -0.00 0.27 0.25 -0.04 2.71 3.18 1zrvA10 ASP 8 HB3 -0.00 -0.04 0.02 -0.04 2.70 2.63 1zrvA10 LYS 9 H -0.01 0.48 -0.26 -0.55 8.42 8.08 1zrvA10 LYS 9 HA -0.01 -0.02 0.39 -0.75 4.32 3.93 1zrvA10 LYS 9 HB2 -0.00 0.17 0.16 -0.04 1.87 2.15 1zrvA10 LYS 9 HB3 -0.00 -0.03 0.20 -0.04 1.79 1.92 1zrvA10 LYS 9 HG2 -0.00 0.13 0.09 -0.04 1.46 1.63 1zrvA10 LYS 9 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.42 1zrvA10 LYS 9 HD2 -0.00 0.01 0.03 -0.04 1.69 1.70 1zrvA10 LYS 9 HD3 -0.00 -0.06 -0.06 -0.04 1.68 1.52 1zrvA10 LYS 9 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.93 1zrvA10 LYS 9 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1zrvA10 VAL 10 H -0.01 0.17 -1.12 -0.55 8.24 6.72 1zrvA10 VAL 10 HA -0.01 0.13 0.75 -0.75 4.13 4.25 1zrvA10 VAL 10 HB -0.02 0.03 0.12 -0.04 2.12 2.21 1zrvA10 VAL 10 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.85 1zrvA10 VAL 10 HG23 -0.01 0.06 -0.22 -0.04 0.95 0.75 1zrvA10 LEU 11 H -0.02 0.76 0.29 -0.55 8.37 8.85 1zrvA10 LEU 11 HA -0.02 0.13 0.59 -0.75 4.35 4.29 1zrvA10 LEU 11 HB2 -0.04 0.04 0.13 -0.04 1.64 1.73 1zrvA10 LEU 11 HB3 -0.04 -0.04 0.22 -0.04 1.64 1.74 1zrvA10 LEU 11 HG -0.02 -0.00 -0.19 -0.04 1.64 1.38 1zrvA10 LEU 11 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 1zrvA10 LEU 11 HD23 -0.05 0.00 -0.00 -0.04 0.89 0.79 1zrvA10 LEU 12 H -0.02 0.18 0.24 -0.55 8.37 8.22 1zrvA10 LEU 12 HA -0.01 0.09 0.53 -0.75 4.35 4.22 1zrvA10 LEU 12 HB2 -0.01 0.04 0.20 -0.04 1.64 1.83 1zrvA10 LEU 12 HB3 -0.01 0.03 0.04 -0.04 1.64 1.66 1zrvA10 LEU 12 HG -0.02 -0.05 0.11 -0.04 1.64 1.65 1zrvA10 LEU 12 HD13 -0.00 0.01 0.04 -0.04 0.93 0.93 1zrvA10 LEU 12 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 1zrvA10 LEU 13 H -0.01 0.72 0.14 -0.55 8.37 8.67 1zrvA10 LEU 13 HA -0.00 0.03 0.33 -0.75 4.35 3.96 1zrvA10 LEU 13 HB2 -0.01 0.12 0.10 -0.04 1.64 1.82 1zrvA10 LEU 13 HB3 -0.01 0.01 -0.20 -0.04 1.64 1.41 1zrvA10 LEU 13 HG -0.00 -0.00 0.01 -0.04 1.64 1.60 1zrvA10 LEU 13 HD13 -0.00 0.02 -0.12 -0.04 0.93 0.78 1zrvA10 LEU 13 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 1zrvA10 LYS 14 H -0.01 0.15 -0.63 -0.55 8.42 7.38 1zrvA10 LYS 14 HA -0.01 0.08 0.54 -0.75 4.32 4.18 1zrvA10 LYS 14 HB2 -0.01 0.04 0.08 -0.04 1.87 1.95 1zrvA10 LYS 14 HB3 -0.01 0.19 0.10 -0.04 1.79 2.03 1zrvA10 LYS 14 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 1zrvA10 LYS 14 HG3 -0.01 -0.08 -0.05 -0.04 1.46 1.28 1zrvA10 LYS 14 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 1zrvA10 LYS 14 HD3 -0.00 -0.05 0.08 -0.04 1.68 1.67 1zrvA10 LYS 14 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1zrvA10 LYS 14 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1zrvA10 GLN 15 H -0.01 0.37 -0.26 -0.55 8.47 8.02 1zrvA10 GLN 15 HA -0.01 -0.02 0.42 -0.75 4.36 4.00 1zrvA10 GLN 15 HB2 -0.01 0.33 0.32 -0.04 2.15 2.75 1zrvA10 GLN 15 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1zrvA10 GLN 15 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.34 1zrvA10 GLN 15 HG3 -0.01 -0.09 0.07 -0.04 2.39 2.32 1zrvA10 GLN 15 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1zrvA10 GLN 15 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.64 1zrvA10 LEU 16 H -0.00 0.57 -0.39 -0.55 8.37 8.00 1zrvA10 LEU 16 HA -0.00 -0.00 0.39 -0.75 4.35 3.98 1zrvA10 LEU 16 HB2 -0.00 0.20 0.11 -0.04 1.64 1.90 1zrvA10 LEU 16 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 1zrvA10 LEU 16 HG -0.00 0.32 0.04 -0.04 1.64 1.96 1zrvA10 LEU 16 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.87 1zrvA10 LEU 16 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 1zrvA10 ARG 17 H -0.00 0.37 -0.20 -0.55 8.46 8.08 1zrvA10 ARG 17 HA -0.00 0.07 0.63 -0.75 4.34 4.29 1zrvA10 ARG 17 HB2 -0.00 -0.03 0.08 -0.04 1.90 1.91 1zrvA10 ARG 17 HB3 -0.00 0.00 0.09 -0.04 1.80 1.85 1zrvA10 ARG 17 HG2 -0.00 0.17 0.22 -0.04 1.67 2.02 1zrvA10 ARG 17 HG3 -0.00 -0.00 -0.12 -0.04 1.67 1.50 1zrvA10 ARG 17 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.21 1zrvA10 ARG 17 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.18 1zrvA10 ILE 18 H -0.00 0.55 -0.09 -0.55 8.25 8.16 1zrvA10 ILE 18 HA -0.00 0.03 0.46 -0.75 4.18 3.91 1zrvA10 ILE 18 HB -0.00 0.05 0.23 -0.04 1.89 2.13 1zrvA10 ILE 18 HG12 -0.00 -0.03 0.00 -0.04 1.49 1.42 1zrvA10 ILE 18 HG13 -0.00 0.23 -0.07 -0.04 1.21 1.32 1zrvA10 ILE 18 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.77 1zrvA10 ILE 18 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1zrvA10 MET 19 H -0.00 0.82 0.01 -0.55 8.47 8.74 1zrvA10 MET 19 HA -0.00 0.04 0.47 -0.75 4.52 4.28 1zrvA10 MET 19 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.13 1zrvA10 MET 19 HB3 -0.00 -0.01 0.10 -0.04 2.03 2.08 1zrvA10 MET 19 HG2 -0.00 -0.07 -0.00 -0.04 2.63 2.52 1zrvA10 MET 19 HG3 -0.00 0.20 0.17 -0.04 2.56 2.88 1zrvA10 MET 19 HE3 -0.00 -0.02 0.05 -0.04 2.10 2.09 1zrvA10 ARG 20 H -0.00 0.29 -0.42 -0.55 8.46 7.78 1zrvA10 ARG 20 HA -0.00 -0.04 0.45 -0.75 4.34 3.99 1zrvA10 ARG 20 HB2 -0.00 0.18 0.22 -0.04 1.90 2.26 1zrvA10 ARG 20 HB3 -0.00 0.10 0.22 -0.04 1.80 2.08 1zrvA10 ARG 20 HG2 -0.00 -0.09 0.06 -0.04 1.67 1.59 1zrvA10 ARG 20 HG3 -0.00 -0.01 0.01 -0.04 1.67 1.63 1zrvA10 ARG 20 HD2 -0.00 0.03 -0.11 -0.04 3.22 3.10 1zrvA10 ARG 20 HD3 -0.00 -0.01 -0.44 -0.04 3.22 2.72 1zrvA10 LEU 21 H -0.00 0.57 -0.26 -0.55 8.37 8.14 1zrvA10 LEU 21 HA -0.00 -0.00 0.43 -0.75 4.35 4.02 1zrvA10 LEU 21 HB2 -0.00 0.10 0.17 -0.04 1.64 1.86 1zrvA10 LEU 21 HB3 -0.00 0.13 0.18 -0.04 1.64 1.91 1zrvA10 LEU 21 HG -0.00 0.01 -0.10 -0.04 1.64 1.50 1zrvA10 LEU 21 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 1zrvA10 LEU 21 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1zrvA10 LEU 22 H -0.00 0.37 -0.15 -0.55 8.37 8.04 1zrvA10 LEU 22 HA -0.00 0.08 0.55 -0.75 4.35 4.23 1zrvA10 LEU 22 HB2 -0.00 -0.03 0.05 -0.04 1.64 1.61 1zrvA10 LEU 22 HB3 -0.00 -0.03 0.08 -0.04 1.64 1.65 1zrvA10 LEU 22 HG -0.00 0.12 0.25 -0.04 1.64 1.97 1zrvA10 LEU 22 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1zrvA10 LEU 22 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.80 1zrvA10 THR 23 H -0.00 0.49 -0.14 -0.55 8.28 8.08 1zrvA10 THR 23 HA -0.00 0.06 0.52 -0.75 4.39 4.21 1zrvA10 THR 23 HB -0.00 -0.10 0.01 -0.04 4.32 4.19 1zrvA10 THR 23 HG23 -0.00 0.01 0.04 -0.04 1.22 1.23 1zrvA10 ARG 24 H -0.00 0.58 -0.04 -0.55 8.46 8.45 1zrvA10 ARG 24 HA -0.00 0.02 0.29 -0.75 4.34 3.90 1zrvA10 ARG 24 HB2 -0.00 0.22 -0.06 -0.04 1.90 2.02 1zrvA10 ARG 24 HB3 -0.00 -0.10 0.20 -0.04 1.80 1.86 1zrvA10 ARG 24 HG2 -0.00 0.19 -0.31 -0.04 1.67 1.51 1zrvA10 ARG 24 HG3 -0.00 -0.08 -0.05 -0.04 1.67 1.50 1zrvA10 ARG 24 HD2 -0.00 -0.10 0.05 -0.04 3.22 3.13 1zrvA10 ARG 24 HD3 -0.00 0.00 0.09 -0.04 3.22 3.27 1zrvA10 LEU 25 H -0.00 0.03 -0.41 -0.55 8.37 7.44 1zrvA10 LEU 25 HA -0.00 0.20 0.42 -0.75 4.35 4.22 1zrvA10 LEU 25 HB2 -0.00 -0.03 0.01 -0.04 1.64 1.58 1zrvA10 LEU 25 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 1zrvA10 LEU 25 HG -0.00 0.08 -0.22 -0.04 1.64 1.46 1zrvA10 LEU 25 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1zrvA10 LEU 25 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79