============================================================================= 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 -23.197 1.766 3.412 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zrvA9 HIS 1 HA 0.00 -0.04 0.16 -0.75 4.63 4.00 1zrvA9 HIS 1 HB2 0.00 -0.02 0.00 -0.04 3.26 3.21 1zrvA9 HIS 1 HB3 0.00 0.01 0.04 -0.04 3.20 3.20 1zrvA9 HIS 1 HD2 0.00 0.02 0.02 -0.04 6.97 6.96 1zrvA9 HIS 1 HE1 0.00 0.00 -0.03 -0.04 7.75 7.68 1zrvA9 VAL 2 H -0.46 0.16 0.08 -0.55 8.24 7.47 1zrvA9 VAL 2 HA 0.04 -0.01 0.49 -0.75 4.13 3.89 1zrvA9 VAL 2 HB -0.05 0.04 0.02 -0.04 2.12 2.09 1zrvA9 VAL 2 HG13 -0.24 0.00 0.06 -0.04 0.97 0.75 1zrvA9 VAL 2 HG23 -0.13 -0.00 0.00 -0.04 0.95 0.78 1zrvA9 ASP 3 H 0.02 0.10 0.22 -0.55 8.40 8.19 1zrvA9 ASP 3 HA 0.00 0.04 0.54 -0.75 4.63 4.47 1zrvA9 ASP 3 HB2 0.02 0.11 0.13 -0.04 2.71 2.92 1zrvA9 ASP 3 HB3 0.01 0.04 0.15 -0.04 2.70 2.86 1zrvA9 LYS 4 H -0.00 -0.01 0.25 -0.55 8.42 8.10 1zrvA9 LYS 4 HA -0.01 0.21 0.78 -0.75 4.32 4.55 1zrvA9 LYS 4 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 1zrvA9 LYS 4 HB3 -0.01 0.01 0.02 -0.04 1.79 1.78 1zrvA9 LYS 4 HG2 -0.02 0.06 -0.12 -0.04 1.46 1.34 1zrvA9 LYS 4 HG3 -0.02 0.14 -0.55 -0.04 1.46 0.99 1zrvA9 LYS 4 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 1zrvA9 LYS 4 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.57 1zrvA9 LYS 4 HE2 -0.03 0.11 -0.02 -0.04 2.99 3.02 1zrvA9 LYS 4 HE3 -0.02 -0.08 -0.00 -0.04 2.99 2.84 1zrvA9 LYS 5 H -0.00 0.13 0.24 -0.55 8.42 8.23 1zrvA9 LYS 5 HA -0.00 0.14 0.54 -0.75 4.32 4.25 1zrvA9 LYS 5 HB2 -0.00 0.08 0.15 -0.04 1.87 2.06 1zrvA9 LYS 5 HB3 0.00 -0.00 0.15 -0.04 1.79 1.90 1zrvA9 LYS 5 HG2 -0.00 0.07 0.00 -0.04 1.46 1.50 1zrvA9 LYS 5 HG3 0.00 -0.01 -0.15 -0.04 1.46 1.26 1zrvA9 LYS 5 HD2 -0.00 -0.08 0.11 -0.04 1.69 1.68 1zrvA9 LYS 5 HD3 -0.00 0.05 0.03 -0.04 1.68 1.72 1zrvA9 LYS 5 HE2 -0.00 0.05 -0.00 -0.04 2.99 3.00 1zrvA9 LYS 5 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1zrvA9 VAL 6 H 0.00 0.07 -0.02 -0.55 8.24 7.74 1zrvA9 VAL 6 HA 0.00 0.14 0.40 -0.75 4.13 3.92 1zrvA9 VAL 6 HB 0.00 -0.03 0.00 -0.04 2.12 2.06 1zrvA9 VAL 6 HG13 0.00 0.03 -0.08 -0.04 0.97 0.89 1zrvA9 VAL 6 HG23 0.00 0.02 0.05 -0.04 0.95 0.97 1zrvA9 ALA 7 H 0.00 0.02 -0.55 -0.55 8.40 7.32 1zrvA9 ALA 7 HA 0.00 0.10 0.40 -0.75 4.34 4.09 1zrvA9 ALA 7 HB3 -0.00 0.08 0.04 -0.04 1.41 1.48 1zrvA9 ASP 8 H -0.00 0.45 -0.11 -0.55 8.40 8.19 1zrvA9 ASP 8 HA -0.00 -0.09 0.52 -0.75 4.63 4.31 1zrvA9 ASP 8 HB2 -0.00 0.13 0.23 -0.04 2.71 3.03 1zrvA9 ASP 8 HB3 -0.00 -0.01 0.04 -0.04 2.70 2.68 1zrvA9 LYS 9 H -0.00 0.67 -0.15 -0.55 8.42 8.38 1zrvA9 LYS 9 HA 0.00 0.01 0.37 -0.75 4.32 3.94 1zrvA9 LYS 9 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 1zrvA9 LYS 9 HB3 0.00 0.10 0.11 -0.04 1.79 1.96 1zrvA9 LYS 9 HG2 0.00 0.02 0.10 -0.04 1.46 1.54 1zrvA9 LYS 9 HG3 0.00 -0.01 0.09 -0.04 1.46 1.50 1zrvA9 LYS 9 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1zrvA9 LYS 9 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 1zrvA9 LYS 9 HE2 0.00 0.01 0.02 -0.04 2.99 2.97 1zrvA9 LYS 9 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1zrvA9 VAL 10 H 0.00 0.16 -0.90 -0.55 8.24 6.95 1zrvA9 VAL 10 HA 0.00 0.18 0.91 -0.75 4.13 4.47 1zrvA9 VAL 10 HB 0.00 -0.01 0.14 -0.04 2.12 2.22 1zrvA9 VAL 10 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.85 1zrvA9 VAL 10 HG23 0.00 0.03 -0.14 -0.04 0.95 0.80 1zrvA9 LEU 11 H 0.00 0.67 0.28 -0.55 8.37 8.78 1zrvA9 LEU 11 HA 0.00 0.10 0.53 -0.75 4.35 4.23 1zrvA9 LEU 11 HB2 0.00 0.00 0.15 -0.04 1.64 1.75 1zrvA9 LEU 11 HB3 -0.00 0.03 0.20 -0.04 1.64 1.82 1zrvA9 LEU 11 HG -0.00 0.00 -0.26 -0.04 1.64 1.33 1zrvA9 LEU 11 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1zrvA9 LEU 11 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.83 1zrvA9 LEU 12 H -0.00 0.17 0.20 -0.55 8.37 8.20 1zrvA9 LEU 12 HA -0.00 0.08 0.51 -0.75 4.35 4.18 1zrvA9 LEU 12 HB2 -0.00 0.07 0.24 -0.04 1.64 1.91 1zrvA9 LEU 12 HB3 -0.00 0.02 0.03 -0.04 1.64 1.65 1zrvA9 LEU 12 HG -0.00 -0.04 0.08 -0.04 1.64 1.64 1zrvA9 LEU 12 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 1zrvA9 LEU 12 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1zrvA9 LEU 13 H -0.00 0.76 -0.01 -0.55 8.37 8.58 1zrvA9 LEU 13 HA -0.00 0.01 0.33 -0.75 4.35 3.94 1zrvA9 LEU 13 HB2 0.00 0.04 -0.03 -0.04 1.64 1.61 1zrvA9 LEU 13 HB3 0.00 0.10 -0.16 -0.04 1.64 1.55 1zrvA9 LEU 13 HG -0.00 -0.06 0.00 -0.04 1.64 1.54 1zrvA9 LEU 13 HD13 0.00 -0.01 0.07 -0.04 0.93 0.94 1zrvA9 LEU 13 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1zrvA9 LYS 14 H 0.00 0.31 -0.49 -0.55 8.42 7.69 1zrvA9 LYS 14 HA 0.00 0.04 0.50 -0.75 4.32 4.10 1zrvA9 LYS 14 HB2 0.00 0.06 0.15 -0.04 1.87 2.04 1zrvA9 LYS 14 HB3 0.00 0.14 0.15 -0.04 1.79 2.04 1zrvA9 LYS 14 HG2 0.00 -0.04 -0.10 -0.04 1.46 1.28 1zrvA9 LYS 14 HG3 0.00 -0.04 0.08 -0.04 1.46 1.45 1zrvA9 LYS 14 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1zrvA9 LYS 14 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 1zrvA9 LYS 14 HE2 0.00 0.08 0.06 -0.04 2.99 3.08 1zrvA9 LYS 14 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1zrvA9 GLN 15 H -0.00 0.41 -0.26 -0.55 8.47 8.07 1zrvA9 GLN 15 HA -0.00 -0.01 0.44 -0.75 4.36 4.03 1zrvA9 GLN 15 HB2 -0.00 0.26 0.27 -0.04 2.15 2.65 1zrvA9 GLN 15 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 1zrvA9 GLN 15 HG2 -0.00 -0.03 0.01 -0.04 2.40 2.33 1zrvA9 GLN 15 HG3 -0.00 -0.06 0.04 -0.04 2.39 2.33 1zrvA9 GLN 15 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.94 1zrvA9 GLN 15 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1zrvA9 LEU 16 H -0.00 0.68 -0.21 -0.55 8.37 8.30 1zrvA9 LEU 16 HA -0.00 -0.01 0.42 -0.75 4.35 4.00 1zrvA9 LEU 16 HB2 -0.00 0.18 0.13 -0.04 1.64 1.90 1zrvA9 LEU 16 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.58 1zrvA9 LEU 16 HG -0.00 0.37 0.02 -0.04 1.64 1.99 1zrvA9 LEU 16 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 1zrvA9 LEU 16 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.80 1zrvA9 ARG 17 H -0.00 0.37 -0.23 -0.55 8.46 8.05 1zrvA9 ARG 17 HA -0.00 0.02 0.46 -0.75 4.34 4.07 1zrvA9 ARG 17 HB2 0.00 0.15 0.19 -0.04 1.90 2.20 1zrvA9 ARG 17 HB3 0.00 -0.04 0.05 -0.04 1.80 1.77 1zrvA9 ARG 17 HG2 -0.00 0.24 0.16 -0.04 1.67 2.03 1zrvA9 ARG 17 HG3 0.00 -0.04 0.05 -0.04 1.67 1.64 1zrvA9 ARG 17 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1zrvA9 ARG 17 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 1zrvA9 ILE 18 H -0.00 0.66 -0.10 -0.55 8.25 8.26 1zrvA9 ILE 18 HA -0.00 0.01 0.45 -0.75 4.18 3.89 1zrvA9 ILE 18 HB -0.00 0.10 0.25 -0.04 1.89 2.20 1zrvA9 ILE 18 HG12 0.00 -0.05 0.03 -0.04 1.49 1.43 1zrvA9 ILE 18 HG13 0.00 0.21 0.04 -0.04 1.21 1.42 1zrvA9 ILE 18 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1zrvA9 ILE 18 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.75 1zrvA9 MET 19 H -0.00 0.83 0.03 -0.55 8.47 8.78 1zrvA9 MET 19 HA -0.00 -0.03 0.43 -0.75 4.52 4.17 1zrvA9 MET 19 HB2 -0.00 0.10 0.17 -0.04 2.15 2.38 1zrvA9 MET 19 HB3 -0.00 -0.06 0.02 -0.04 2.03 1.96 1zrvA9 MET 19 HG2 -0.00 0.23 0.08 -0.04 2.63 2.90 1zrvA9 MET 19 HG3 -0.00 -0.07 -0.00 -0.04 2.56 2.45 1zrvA9 MET 19 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 1zrvA9 ARG 20 H -0.00 0.55 -0.24 -0.55 8.46 8.22 1zrvA9 ARG 20 HA -0.00 -0.02 0.44 -0.75 4.34 4.01 1zrvA9 ARG 20 HB2 -0.00 -0.00 0.15 -0.04 1.90 2.00 1zrvA9 ARG 20 HB3 -0.00 0.15 0.20 -0.04 1.80 2.10 1zrvA9 ARG 20 HG2 -0.00 0.05 -0.16 -0.04 1.67 1.52 1zrvA9 ARG 20 HG3 -0.00 -0.02 0.06 -0.04 1.67 1.67 1zrvA9 ARG 20 HD2 -0.00 -0.05 0.00 -0.04 3.22 3.13 1zrvA9 ARG 20 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 1zrvA9 LEU 21 H -0.00 0.44 -0.23 -0.55 8.37 8.03 1zrvA9 LEU 21 HA -0.00 0.00 0.44 -0.75 4.35 4.04 1zrvA9 LEU 21 HB2 -0.00 0.03 0.16 -0.04 1.64 1.79 1zrvA9 LEU 21 HB3 -0.00 0.12 0.20 -0.04 1.64 1.92 1zrvA9 LEU 21 HG 0.00 -0.02 0.05 -0.04 1.64 1.62 1zrvA9 LEU 21 HD13 0.00 -0.03 -0.00 -0.04 0.93 0.85 1zrvA9 LEU 21 HD23 0.00 -0.01 -0.20 -0.04 0.89 0.64 1zrvA9 LEU 22 H -0.00 0.51 -0.10 -0.55 8.37 8.24 1zrvA9 LEU 22 HA -0.00 -0.04 0.42 -0.75 4.35 3.98 1zrvA9 LEU 22 HB2 -0.00 0.09 0.18 -0.04 1.64 1.87 1zrvA9 LEU 22 HB3 -0.00 -0.11 0.02 -0.04 1.64 1.51 1zrvA9 LEU 22 HG -0.00 0.36 -0.01 -0.04 1.64 1.94 1zrvA9 LEU 22 HD13 -0.00 -0.04 -0.04 -0.04 0.93 0.80 1zrvA9 LEU 22 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.80 1zrvA9 THR 23 H -0.00 0.64 -0.09 -0.55 8.28 8.28 1zrvA9 THR 23 HA -0.00 -0.10 0.51 -0.75 4.39 4.05 1zrvA9 THR 23 HB -0.00 -0.14 0.00 -0.04 4.32 4.14 1zrvA9 THR 23 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.19 1zrvA9 ARG 24 H -0.00 0.07 0.15 -0.55 8.46 8.13 1zrvA9 ARG 24 HA -0.00 0.23 0.63 -0.75 4.34 4.44 1zrvA9 ARG 24 HB2 -0.00 -0.06 0.17 -0.04 1.90 1.97 1zrvA9 ARG 24 HB3 -0.00 -0.05 0.25 -0.04 1.80 1.95 1zrvA9 ARG 24 HG2 -0.00 -0.08 0.06 -0.04 1.67 1.61 1zrvA9 ARG 24 HG3 -0.00 0.04 0.04 -0.04 1.67 1.70 1zrvA9 ARG 24 HD2 -0.00 0.21 -0.22 -0.04 3.22 3.16 1zrvA9 ARG 24 HD3 -0.00 -0.08 0.10 -0.04 3.22 3.20 1zrvA9 LEU 25 H -0.00 0.45 -0.82 -0.55 8.37 7.45 1zrvA9 LEU 25 HA -0.00 0.14 0.35 -0.75 4.35 4.09 1zrvA9 LEU 25 HB2 -0.00 -0.01 0.03 -0.04 1.64 1.63 1zrvA9 LEU 25 HB3 -0.00 0.09 -0.21 -0.04 1.64 1.47 1zrvA9 LEU 25 HG -0.00 0.04 -0.03 -0.04 1.64 1.60 1zrvA9 LEU 25 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.86 1zrvA9 LEU 25 HD23 -0.00 -0.03 -0.14 -0.04 0.89 0.68