============================================================================= 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 -18.228 -0.521 -0.507 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zrvA3 HIS 1 HA 0.00 0.02 0.18 -0.75 4.63 4.08 1zrvA3 HIS 1 HB2 0.00 0.05 0.03 -0.04 3.26 3.30 1zrvA3 HIS 1 HB3 0.00 -0.12 0.05 -0.04 3.20 3.08 1zrvA3 HIS 1 HD2 0.00 -0.08 -0.05 -0.04 6.97 6.79 1zrvA3 HIS 1 HE1 0.00 0.04 -0.04 -0.04 7.75 7.71 1zrvA3 VAL 2 H 0.02 0.13 0.07 -0.55 8.24 7.92 1zrvA3 VAL 2 HA -0.05 -0.05 0.35 -0.75 4.13 3.63 1zrvA3 VAL 2 HB -0.09 0.18 0.13 -0.04 2.12 2.30 1zrvA3 VAL 2 HG13 -0.04 -0.02 -0.01 -0.04 0.97 0.86 1zrvA3 VAL 2 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.80 1zrvA3 ASP 3 H -0.08 0.05 0.04 -0.55 8.40 7.86 1zrvA3 ASP 3 HA -0.30 0.23 0.51 -0.75 4.63 4.31 1zrvA3 ASP 3 HB2 0.20 0.14 0.08 -0.04 2.71 3.09 1zrvA3 ASP 3 HB3 0.03 -0.30 0.20 -0.04 2.70 2.59 1zrvA3 LYS 4 H -0.08 0.28 0.16 -0.55 8.42 8.23 1zrvA3 LYS 4 HA -0.03 0.11 0.48 -0.75 4.32 4.13 1zrvA3 LYS 4 HB2 -0.03 0.02 0.20 -0.04 1.87 2.02 1zrvA3 LYS 4 HB3 -0.02 0.03 0.23 -0.04 1.79 1.99 1zrvA3 LYS 4 HG2 -0.03 0.03 0.07 -0.04 1.46 1.48 1zrvA3 LYS 4 HG3 -0.04 0.01 0.00 -0.04 1.46 1.39 1zrvA3 LYS 4 HD2 -0.10 -0.00 0.18 -0.04 1.69 1.74 1zrvA3 LYS 4 HD3 -0.05 -0.02 0.11 -0.04 1.68 1.67 1zrvA3 LYS 4 HE2 -0.04 -0.04 0.05 -0.04 2.99 2.91 1zrvA3 LYS 4 HE3 -0.06 0.01 0.04 -0.04 2.99 2.95 1zrvA3 LYS 5 H -0.01 0.28 -0.71 -0.55 8.42 7.42 1zrvA3 LYS 5 HA 0.00 0.13 0.45 -0.75 4.32 4.15 1zrvA3 LYS 5 HB2 0.01 0.21 -0.18 -0.04 1.87 1.86 1zrvA3 LYS 5 HB3 0.02 -0.07 -0.06 -0.04 1.79 1.63 1zrvA3 LYS 5 HG2 0.01 0.05 -0.02 -0.04 1.46 1.45 1zrvA3 LYS 5 HG3 0.01 -0.02 -0.14 -0.04 1.46 1.27 1zrvA3 LYS 5 HD2 0.00 0.12 0.15 -0.04 1.69 1.92 1zrvA3 LYS 5 HD3 0.00 0.04 0.03 -0.04 1.68 1.71 1zrvA3 LYS 5 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1zrvA3 LYS 5 HE3 0.00 -0.21 0.17 -0.04 2.99 2.91 1zrvA3 VAL 6 H 0.02 0.13 0.02 -0.55 8.24 7.86 1zrvA3 VAL 6 HA 0.02 0.16 0.44 -0.75 4.13 4.00 1zrvA3 VAL 6 HB 0.06 -0.06 0.13 -0.04 2.12 2.20 1zrvA3 VAL 6 HG13 0.03 0.03 -0.06 -0.04 0.97 0.93 1zrvA3 VAL 6 HG23 0.05 0.03 0.04 -0.04 0.95 1.03 1zrvA3 ALA 7 H 0.01 0.24 -0.04 -0.55 8.40 8.06 1zrvA3 ALA 7 HA 0.01 0.11 0.44 -0.75 4.34 4.14 1zrvA3 ALA 7 HB3 -0.01 0.02 0.09 -0.04 1.41 1.48 1zrvA3 ASP 8 H -0.00 0.08 -0.36 -0.55 8.40 7.57 1zrvA3 ASP 8 HA -0.00 -0.03 0.49 -0.75 4.63 4.33 1zrvA3 ASP 8 HB2 0.00 0.17 0.10 -0.04 2.71 2.94 1zrvA3 ASP 8 HB3 -0.00 0.02 0.01 -0.04 2.70 2.69 1zrvA3 LYS 9 H 0.01 0.70 -0.05 -0.55 8.42 8.52 1zrvA3 LYS 9 HA 0.00 0.02 0.36 -0.75 4.32 3.95 1zrvA3 LYS 9 HB2 0.01 0.06 0.11 -0.04 1.87 2.01 1zrvA3 LYS 9 HB3 0.01 0.05 0.07 -0.04 1.79 1.87 1zrvA3 LYS 9 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 1zrvA3 LYS 9 HG3 0.01 0.02 0.15 -0.04 1.46 1.59 1zrvA3 LYS 9 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 1zrvA3 LYS 9 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1zrvA3 LYS 9 HE2 0.00 0.01 0.04 -0.04 2.99 3.00 1zrvA3 LYS 9 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1zrvA3 VAL 10 H 0.01 0.06 -1.05 -0.55 8.24 6.71 1zrvA3 VAL 10 HA 0.00 0.20 0.92 -0.75 4.13 4.50 1zrvA3 VAL 10 HB 0.01 -0.02 0.15 -0.04 2.12 2.22 1zrvA3 VAL 10 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 1zrvA3 VAL 10 HG23 0.01 0.02 -0.12 -0.04 0.95 0.82 1zrvA3 LEU 11 H 0.00 0.59 0.27 -0.55 8.37 8.69 1zrvA3 LEU 11 HA 0.00 0.13 0.61 -0.75 4.35 4.34 1zrvA3 LEU 11 HB2 0.00 0.00 0.15 -0.04 1.64 1.75 1zrvA3 LEU 11 HB3 0.00 0.07 0.25 -0.04 1.64 1.92 1zrvA3 LEU 11 HG -0.00 -0.01 -0.25 -0.04 1.64 1.34 1zrvA3 LEU 11 HD13 0.00 0.00 0.03 -0.04 0.93 0.93 1zrvA3 LEU 11 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 1zrvA3 LEU 12 H 0.00 0.20 0.25 -0.55 8.37 8.28 1zrvA3 LEU 12 HA 0.00 0.08 0.50 -0.75 4.35 4.18 1zrvA3 LEU 12 HB2 0.00 0.06 0.20 -0.04 1.64 1.85 1zrvA3 LEU 12 HB3 -0.00 0.03 0.03 -0.04 1.64 1.66 1zrvA3 LEU 12 HG -0.00 -0.05 0.08 -0.04 1.64 1.63 1zrvA3 LEU 12 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 1zrvA3 LEU 12 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 1zrvA3 LEU 13 H 0.00 0.76 -0.02 -0.55 8.37 8.57 1zrvA3 LEU 13 HA 0.00 0.02 0.33 -0.75 4.35 3.95 1zrvA3 LEU 13 HB2 0.00 0.07 0.09 -0.04 1.64 1.76 1zrvA3 LEU 13 HB3 0.00 0.14 -0.22 -0.04 1.64 1.52 1zrvA3 LEU 13 HG 0.00 0.03 0.04 -0.04 1.64 1.67 1zrvA3 LEU 13 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 1zrvA3 LEU 13 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1zrvA3 LYS 14 H 0.00 0.26 -0.53 -0.55 8.42 7.59 1zrvA3 LYS 14 HA 0.00 0.05 0.49 -0.75 4.32 4.10 1zrvA3 LYS 14 HB2 0.00 0.05 0.14 -0.04 1.87 2.02 1zrvA3 LYS 14 HB3 0.00 0.15 0.18 -0.04 1.79 2.07 1zrvA3 LYS 14 HG2 0.00 -0.03 -0.17 -0.04 1.46 1.22 1zrvA3 LYS 14 HG3 0.00 -0.05 0.06 -0.04 1.46 1.43 1zrvA3 LYS 14 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1zrvA3 LYS 14 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 1zrvA3 LYS 14 HE2 0.00 -0.03 0.02 -0.04 2.99 2.95 1zrvA3 LYS 14 HE3 0.00 0.07 0.05 -0.04 2.99 3.07 1zrvA3 GLN 15 H 0.00 0.44 -0.25 -0.55 8.47 8.11 1zrvA3 GLN 15 HA 0.00 -0.01 0.42 -0.75 4.36 4.02 1zrvA3 GLN 15 HB2 0.00 0.22 0.24 -0.04 2.15 2.58 1zrvA3 GLN 15 HB3 0.00 0.08 0.16 -0.04 2.02 2.22 1zrvA3 GLN 15 HG2 -0.00 -0.03 -0.00 -0.04 2.40 2.33 1zrvA3 GLN 15 HG3 0.00 -0.05 0.02 -0.04 2.39 2.32 1zrvA3 GLN 15 HE21 -0.00 0.00 0.00 -0.04 6.97 6.93 1zrvA3 GLN 15 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 1zrvA3 LEU 16 H 0.00 0.68 -0.22 -0.55 8.37 8.28 1zrvA3 LEU 16 HA 0.00 -0.01 0.42 -0.75 4.35 4.00 1zrvA3 LEU 16 HB2 0.00 0.22 0.14 -0.04 1.64 1.96 1zrvA3 LEU 16 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 1zrvA3 LEU 16 HG 0.00 0.34 0.01 -0.04 1.64 1.95 1zrvA3 LEU 16 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.82 1zrvA3 LEU 16 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 1zrvA3 ARG 17 H 0.00 0.39 -0.22 -0.55 8.46 8.08 1zrvA3 ARG 17 HA 0.00 0.02 0.47 -0.75 4.34 4.08 1zrvA3 ARG 17 HB2 0.00 0.15 0.19 -0.04 1.90 2.20 1zrvA3 ARG 17 HB3 0.00 -0.04 0.04 -0.04 1.80 1.76 1zrvA3 ARG 17 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 1zrvA3 ARG 17 HG3 0.00 0.22 0.14 -0.04 1.67 1.98 1zrvA3 ARG 17 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 1zrvA3 ARG 17 HD3 0.00 -0.00 0.03 -0.04 3.22 3.20 1zrvA3 ILE 18 H 0.00 0.68 -0.09 -0.55 8.25 8.29 1zrvA3 ILE 18 HA 0.00 -0.00 0.42 -0.75 4.18 3.85 1zrvA3 ILE 18 HB 0.00 0.15 0.23 -0.04 1.89 2.23 1zrvA3 ILE 18 HG12 0.00 -0.04 0.03 -0.04 1.49 1.43 1zrvA3 ILE 18 HG13 0.00 0.22 0.02 -0.04 1.21 1.41 1zrvA3 ILE 18 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 1zrvA3 ILE 18 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.75 1zrvA3 MET 19 H 0.00 0.70 -0.12 -0.55 8.47 8.51 1zrvA3 MET 19 HA 0.00 -0.00 0.47 -0.75 4.52 4.23 1zrvA3 MET 19 HB2 0.00 0.18 0.20 -0.04 2.15 2.49 1zrvA3 MET 19 HB3 0.00 -0.06 0.02 -0.04 2.03 1.96 1zrvA3 MET 19 HG2 0.00 0.17 0.07 -0.04 2.63 2.83 1zrvA3 MET 19 HG3 -0.00 -0.05 0.00 -0.04 2.56 2.47 1zrvA3 MET 19 HE3 0.00 -0.01 -0.05 -0.04 2.10 2.00 1zrvA3 ARG 20 H 0.00 0.54 -0.14 -0.55 8.46 8.31 1zrvA3 ARG 20 HA 0.00 -0.06 0.48 -0.75 4.34 4.01 1zrvA3 ARG 20 HB2 0.00 0.13 0.20 -0.04 1.90 2.19 1zrvA3 ARG 20 HB3 0.00 -0.03 0.03 -0.04 1.80 1.76 1zrvA3 ARG 20 HG2 0.00 -0.07 0.05 -0.04 1.67 1.61 1zrvA3 ARG 20 HG3 0.00 0.21 0.10 -0.04 1.67 1.94 1zrvA3 ARG 20 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1zrvA3 ARG 20 HD3 0.00 0.01 0.00 -0.04 3.22 3.20 1zrvA3 LEU 21 H 0.00 0.66 -0.15 -0.55 8.37 8.33 1zrvA3 LEU 21 HA 0.00 0.00 0.43 -0.75 4.35 4.03 1zrvA3 LEU 21 HB2 0.00 0.01 0.09 -0.04 1.64 1.70 1zrvA3 LEU 21 HB3 0.00 0.10 0.18 -0.04 1.64 1.88 1zrvA3 LEU 21 HG 0.00 0.02 -0.16 -0.04 1.64 1.46 1zrvA3 LEU 21 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 1zrvA3 LEU 21 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1zrvA3 LEU 22 H 0.00 0.55 -0.14 -0.55 8.37 8.23 1zrvA3 LEU 22 HA 0.00 0.05 0.54 -0.75 4.35 4.18 1zrvA3 LEU 22 HB2 0.00 0.04 0.18 -0.04 1.64 1.81 1zrvA3 LEU 22 HB3 0.00 -0.06 0.01 -0.04 1.64 1.55 1zrvA3 LEU 22 HG 0.00 0.18 0.07 -0.04 1.64 1.86 1zrvA3 LEU 22 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.82 1zrvA3 LEU 22 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1zrvA3 THR 23 H 0.00 0.65 0.06 -0.55 8.28 8.43 1zrvA3 THR 23 HA 0.00 0.03 0.47 -0.75 4.39 4.15 1zrvA3 THR 23 HB 0.00 -0.06 -0.04 -0.04 4.32 4.18 1zrvA3 THR 23 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 1zrvA3 ARG 24 H 0.00 0.48 -0.14 -0.55 8.46 8.25 1zrvA3 ARG 24 HA 0.00 0.09 0.32 -0.75 4.34 3.99 1zrvA3 ARG 24 HB2 0.00 0.16 0.02 -0.04 1.90 2.04 1zrvA3 ARG 24 HB3 0.00 -0.12 0.18 -0.04 1.80 1.82 1zrvA3 ARG 24 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 1zrvA3 ARG 24 HG3 0.00 0.16 -0.39 -0.04 1.67 1.39 1zrvA3 ARG 24 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1zrvA3 ARG 24 HD3 0.00 -0.11 0.02 -0.04 3.22 3.10 1zrvA3 LEU 25 H 0.00 0.08 -0.11 -0.55 8.37 7.80 1zrvA3 LEU 25 HA 0.00 0.20 0.34 -0.75 4.35 4.14 1zrvA3 LEU 25 HB2 0.00 -0.02 0.05 -0.04 1.64 1.62 1zrvA3 LEU 25 HB3 0.00 0.00 0.03 -0.04 1.64 1.63 1zrvA3 LEU 25 HG 0.00 -0.05 -0.14 -0.04 1.64 1.41 1zrvA3 LEU 25 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1zrvA3 LEU 25 HD23 0.00 0.04 -0.11 -0.04 0.89 0.78