============================================================================= 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 31 0.900 -19.691 -10.829 -15.990 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pnhA13 THR 1 H 0.00 0.00 0.05 -0.55 8.28 7.78 1pnhA13 THR 1 HA 0.00 -0.03 0.23 -0.75 4.39 3.83 1pnhA13 THR 1 HB 0.00 -0.00 -0.01 -0.04 4.32 4.27 1pnhA13 THR 1 HG23 0.00 -0.00 0.04 -0.04 1.22 1.21 1pnhA13 VAL 2 H 0.00 0.03 0.03 -0.55 8.24 7.75 1pnhA13 VAL 2 HA 0.00 0.19 0.59 -0.75 4.13 4.16 1pnhA13 VAL 2 HB 0.00 -0.01 0.11 -0.04 2.12 2.17 1pnhA13 VAL 2 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 1pnhA13 VAL 2 HG23 0.00 0.05 0.13 -0.04 0.95 1.10 1pnhA13 CYS 3 H 0.00 0.23 0.15 -0.55 8.50 8.34 1pnhA13 CYS 3 HA 0.00 0.21 0.85 -0.75 4.58 4.88 1pnhA13 CYS 3 HB2 0.00 0.14 -0.16 -0.04 2.97 2.91 1pnhA13 CYS 3 HB3 0.00 0.12 -0.07 -0.04 2.97 2.98 1pnhA13 ASN 4 H 0.00 0.23 0.04 -0.55 8.53 8.26 1pnhA13 ASN 4 HA 0.00 0.09 0.51 -0.75 4.76 4.61 1pnhA13 ASN 4 HB2 0.00 0.07 0.16 -0.04 2.88 3.07 1pnhA13 ASN 4 HB3 0.00 -0.17 0.03 -0.04 2.79 2.61 1pnhA13 ASN 4 HD21 0.00 -0.07 -0.00 -0.04 7.03 6.92 1pnhA13 ASN 4 HD22 0.00 0.07 -0.02 -0.04 7.74 7.76 1pnhA13 LEU 5 H 0.00 0.28 0.30 -0.55 8.37 8.41 1pnhA13 LEU 5 HA 0.00 0.11 0.48 -0.75 4.35 4.18 1pnhA13 LEU 5 HB2 0.00 0.17 0.21 -0.04 1.64 1.98 1pnhA13 LEU 5 HB3 0.00 -0.06 0.26 -0.04 1.64 1.80 1pnhA13 LEU 5 HG 0.00 -0.16 0.12 -0.04 1.64 1.56 1pnhA13 LEU 5 HD13 0.00 0.03 0.08 -0.04 0.93 1.00 1pnhA13 LEU 5 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 1pnhA13 ARG 6 H 0.00 0.17 0.09 -0.55 8.46 8.17 1pnhA13 ARG 6 HA 0.00 0.09 0.35 -0.75 4.34 4.03 1pnhA13 ARG 6 HB2 0.00 -0.04 0.11 -0.04 1.90 1.93 1pnhA13 ARG 6 HB3 0.00 0.09 -0.06 -0.04 1.80 1.79 1pnhA13 ARG 6 HG2 0.00 0.07 0.04 -0.04 1.67 1.74 1pnhA13 ARG 6 HG3 0.00 0.01 0.08 -0.04 1.67 1.73 1pnhA13 ARG 6 HD2 0.00 0.05 0.05 -0.04 3.22 3.28 1pnhA13 ARG 6 HD3 0.00 -0.11 0.11 -0.04 3.22 3.18 1pnhA13 ARG 7 H 0.00 -0.04 -0.67 -0.55 8.46 7.20 1pnhA13 ARG 7 HA 0.00 0.10 0.40 -0.75 4.34 4.09 1pnhA13 ARG 7 HB2 0.00 -0.06 0.02 -0.04 1.90 1.82 1pnhA13 ARG 7 HB3 0.00 0.11 0.03 -0.04 1.80 1.90 1pnhA13 ARG 7 HG2 0.00 0.01 -0.04 -0.04 1.67 1.59 1pnhA13 ARG 7 HG3 0.00 0.02 -0.08 -0.04 1.67 1.57 1pnhA13 ARG 7 HD2 0.00 0.04 -0.01 -0.04 3.22 3.21 1pnhA13 ARG 7 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1pnhA13 CYS 8 H 0.00 0.47 -0.02 -0.55 8.50 8.40 1pnhA13 CYS 8 HA 0.00 -0.00 0.43 -0.75 4.58 4.26 1pnhA13 CYS 8 HB2 0.00 0.03 0.26 -0.04 2.97 3.22 1pnhA13 CYS 8 HB3 0.00 0.08 -0.15 -0.04 2.97 2.86 1pnhA13 GLN 9 H 0.01 0.70 0.01 -0.55 8.47 8.64 1pnhA13 GLN 9 HA 0.01 -0.21 0.54 -0.75 4.36 3.95 1pnhA13 GLN 9 HB2 0.01 0.06 0.12 -0.04 2.15 2.29 1pnhA13 GLN 9 HB3 0.01 -0.02 -0.03 -0.04 2.02 1.94 1pnhA13 GLN 9 HG2 0.01 -0.19 -0.56 -0.04 2.40 1.61 1pnhA13 GLN 9 HG3 0.01 0.04 -0.10 -0.04 2.39 2.30 1pnhA13 GLN 9 HE21 0.01 -0.03 -0.08 -0.04 6.97 6.83 1pnhA13 GLN 9 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 1pnhA13 LEU 10 H 0.00 0.61 -0.08 -0.55 8.37 8.36 1pnhA13 LEU 10 HA 0.00 0.02 0.37 -0.75 4.35 4.00 1pnhA13 LEU 10 HB2 0.00 0.05 0.13 -0.04 1.64 1.78 1pnhA13 LEU 10 HB3 0.00 -0.02 0.04 -0.04 1.64 1.62 1pnhA13 LEU 10 HG 0.00 0.12 0.13 -0.04 1.64 1.86 1pnhA13 LEU 10 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.80 1pnhA13 LEU 10 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1pnhA13 SER 11 H 0.00 0.29 -0.66 -0.55 8.46 7.54 1pnhA13 SER 11 HA 0.00 0.02 0.40 -0.75 4.49 4.15 1pnhA13 SER 11 HB2 0.00 0.15 0.29 -0.04 3.95 4.36 1pnhA13 SER 11 HB3 0.00 -0.02 0.05 -0.04 3.93 3.92 1pnhA13 CYS 12 H 0.00 0.54 -0.01 -0.55 8.50 8.49 1pnhA13 CYS 12 HA 0.00 -0.02 0.35 -0.75 4.58 4.17 1pnhA13 CYS 12 HB2 0.01 -0.02 -0.51 -0.04 2.97 2.41 1pnhA13 CYS 12 HB3 0.01 0.01 -0.31 -0.04 2.97 2.64 1pnhA13 ARG 13 H 0.01 0.53 -0.27 -0.55 8.46 8.18 1pnhA13 ARG 13 HA 0.01 0.24 0.12 -0.75 4.34 3.95 1pnhA13 ARG 13 HB2 0.01 -0.00 0.08 -0.04 1.90 1.94 1pnhA13 ARG 13 HB3 0.00 0.18 -0.02 -0.04 1.80 1.92 1pnhA13 ARG 13 HG2 0.00 -0.05 -0.05 -0.04 1.67 1.53 1pnhA13 ARG 13 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 1pnhA13 ARG 13 HD2 0.00 0.03 -0.08 -0.04 3.22 3.14 1pnhA13 ARG 13 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.07 1pnhA13 SER 14 H 0.00 0.39 -0.93 -0.55 8.46 7.37 1pnhA13 SER 14 HA 0.00 -0.02 0.33 -0.75 4.49 4.05 1pnhA13 SER 14 HB2 0.00 0.25 0.18 -0.04 3.95 4.34 1pnhA13 SER 14 HB3 0.00 -0.10 -0.01 -0.04 3.93 3.78 1pnhA13 LEU 15 H 0.00 0.75 0.01 -0.55 8.37 8.58 1pnhA13 LEU 15 HA 0.00 0.06 0.56 -0.75 4.35 4.21 1pnhA13 LEU 15 HB2 0.00 0.12 0.16 -0.04 1.64 1.88 1pnhA13 LEU 15 HB3 0.00 -0.12 0.00 -0.04 1.64 1.49 1pnhA13 LEU 15 HG 0.00 0.01 0.08 -0.04 1.64 1.69 1pnhA13 LEU 15 HD13 0.00 0.00 -0.01 -0.04 0.93 0.89 1pnhA13 LEU 15 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1pnhA13 GLY 16 H 0.00 0.32 -0.51 -0.55 8.43 7.70 1pnhA13 GLY 16 HA2 0.00 0.08 0.32 -0.51 4.01 3.90 1pnhA13 GLY 16 HA3 0.00 0.09 0.80 -0.51 4.01 4.40 1pnhA13 LEU 17 H 0.01 0.07 -0.33 -0.55 8.37 7.57 1pnhA13 LEU 17 HA 0.02 0.06 0.52 -0.75 4.35 4.19 1pnhA13 LEU 17 HB2 0.02 -0.09 -0.33 -0.04 1.64 1.19 1pnhA13 LEU 17 HB3 0.01 -0.01 -0.11 -0.04 1.64 1.49 1pnhA13 LEU 17 HG 0.01 0.33 -0.28 -0.04 1.64 1.67 1pnhA13 LEU 17 HD13 0.01 -0.03 -0.35 -0.04 0.93 0.52 1pnhA13 LEU 17 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.67 1pnhA13 LEU 18 H 0.03 0.37 0.25 -0.55 8.37 8.47 1pnhA13 LEU 18 HA 0.02 0.15 0.54 -0.75 4.35 4.30 1pnhA13 LEU 18 HB2 0.03 -0.10 0.11 -0.04 1.64 1.64 1pnhA13 LEU 18 HB3 0.05 -0.00 0.11 -0.04 1.64 1.75 1pnhA13 LEU 18 HG 0.02 -0.09 -0.04 -0.04 1.64 1.48 1pnhA13 LEU 18 HD13 0.02 -0.05 -0.04 -0.04 0.93 0.82 1pnhA13 LEU 18 HD23 0.04 -0.09 -0.05 -0.04 0.89 0.74 1pnhA13 GLY 19 H 0.01 0.06 0.11 -0.55 8.43 8.07 1pnhA13 GLY 19 HA2 0.01 0.31 0.73 -0.51 4.01 4.54 1pnhA13 GLY 19 HA3 0.01 0.11 0.23 -0.51 4.01 3.85 1pnhA13 LYS 20 H 0.01 0.34 0.11 -0.55 8.42 8.32 1pnhA13 LYS 20 HA 0.01 -0.01 0.50 -0.75 4.32 4.06 1pnhA13 LYS 20 HB2 0.00 0.08 0.11 -0.04 1.87 2.03 1pnhA13 LYS 20 HB3 0.00 0.00 -0.09 -0.04 1.79 1.66 1pnhA13 LYS 20 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.40 1pnhA13 LYS 20 HG3 0.00 0.04 -0.01 -0.04 1.46 1.45 1pnhA13 LYS 20 HD2 0.00 -0.10 0.09 -0.04 1.69 1.64 1pnhA13 LYS 20 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 1pnhA13 LYS 20 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 1pnhA13 LYS 20 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1pnhA13 CYS 21 H 0.00 0.10 0.15 -0.55 8.50 8.20 1pnhA13 CYS 21 HA 0.00 0.18 0.68 -0.75 4.58 4.68 1pnhA13 CYS 21 HB2 0.00 0.05 -0.10 -0.04 2.97 2.88 1pnhA13 CYS 21 HB3 0.00 -0.10 0.11 -0.04 2.97 2.94 1pnhA13 ILE 22 H 0.00 0.58 0.21 -0.55 8.25 8.49 1pnhA13 ILE 22 HA -0.00 0.07 0.70 -0.75 4.18 4.19 1pnhA13 ILE 22 HB -0.00 0.04 0.12 -0.04 1.89 2.01 1pnhA13 ILE 22 HG12 -0.00 0.12 -0.09 -0.04 1.49 1.48 1pnhA13 ILE 22 HG13 -0.00 0.02 -0.04 -0.04 1.21 1.14 1pnhA13 ILE 22 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.83 1pnhA13 ILE 22 HD13 -0.00 -0.00 -0.23 -0.04 0.88 0.61 1pnhA13 GLY 23 H -0.00 0.18 0.14 -0.55 8.43 8.20 1pnhA13 GLY 23 HA2 -0.00 0.03 0.38 -0.51 4.01 3.91 1pnhA13 GLY 23 HA3 -0.00 0.05 0.41 -0.51 4.01 3.96 1pnhA13 VAL 24 H 0.00 0.28 0.27 -0.55 8.24 8.24 1pnhA13 VAL 24 HA 0.00 0.09 0.54 -0.75 4.13 4.01 1pnhA13 VAL 24 HB 0.00 -0.04 -0.23 -0.04 2.12 1.81 1pnhA13 VAL 24 HG13 0.00 0.00 0.00 -0.04 0.97 0.94 1pnhA13 VAL 24 HG23 0.00 -0.00 -0.01 -0.04 0.95 0.90 1pnhA13 LYS 25 H 0.00 0.50 -0.11 -0.55 8.42 8.26 1pnhA13 LYS 25 HA 0.00 0.11 0.74 -0.75 4.32 4.41 1pnhA13 LYS 25 HB2 0.00 -0.01 0.01 -0.04 1.87 1.83 1pnhA13 LYS 25 HB3 0.00 0.07 -0.05 -0.04 1.79 1.76 1pnhA13 LYS 25 HG2 0.00 0.03 0.15 -0.04 1.46 1.59 1pnhA13 LYS 25 HG3 0.00 0.02 -0.25 -0.04 1.46 1.19 1pnhA13 LYS 25 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1pnhA13 LYS 25 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 1pnhA13 LYS 25 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1pnhA13 LYS 25 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 1pnhA13 CYS 26 H 0.00 0.16 0.08 -0.55 8.50 8.19 1pnhA13 CYS 26 HA 0.00 0.03 0.45 -0.75 4.58 4.32 1pnhA13 CYS 26 HB2 0.00 0.02 0.04 -0.04 2.97 2.99 1pnhA13 CYS 26 HB3 0.00 0.07 -0.08 -0.04 2.97 2.92 1pnhA13 GLU 27 H 0.00 1.04 0.22 -0.55 8.60 9.31 1pnhA13 GLU 27 HA 0.00 0.16 1.01 -0.75 4.29 4.70 1pnhA13 GLU 27 HB2 0.00 0.06 0.14 -0.04 2.09 2.25 1pnhA13 GLU 27 HB3 -0.00 -0.03 -0.07 -0.04 1.99 1.84 1pnhA13 GLU 27 HG2 -0.00 0.05 0.00 -0.04 2.34 2.35 1pnhA13 GLU 27 HG3 -0.00 0.00 -0.15 -0.04 2.34 2.15 1pnhA13 CYS 28 H 0.00 0.17 0.12 -0.55 8.50 8.25 1pnhA13 CYS 28 HA 0.01 0.32 0.93 -0.75 4.58 5.08 1pnhA13 CYS 28 HB2 0.00 -0.04 0.14 -0.04 2.97 3.03 1pnhA13 CYS 28 HB3 0.01 0.04 -0.01 -0.04 2.97 2.96 1pnhA13 VAL 29 H 0.01 0.64 0.24 -0.55 8.24 8.58 1pnhA13 VAL 29 HA 0.01 0.07 0.65 -0.75 4.13 4.10 1pnhA13 VAL 29 HB -0.00 0.05 -0.01 -0.04 2.12 2.12 1pnhA13 VAL 29 HG13 -0.00 0.00 -0.15 -0.04 0.97 0.78 1pnhA13 VAL 29 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.77 1pnhA13 LYS 30 H 0.01 0.11 0.09 -0.55 8.42 8.08 1pnhA13 LYS 30 HA 0.04 0.06 0.59 -0.75 4.32 4.26 1pnhA13 LYS 30 HB2 0.03 0.04 0.11 -0.04 1.87 2.00 1pnhA13 LYS 30 HB3 0.04 -0.04 0.18 -0.04 1.79 1.92 1pnhA13 LYS 30 HG2 0.02 0.06 -0.02 -0.04 1.46 1.47 1pnhA13 LYS 30 HG3 0.01 -0.06 0.03 -0.04 1.46 1.40 1pnhA13 LYS 30 HD2 0.01 0.00 0.02 -0.04 1.69 1.69 1pnhA13 LYS 30 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1pnhA13 LYS 30 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1pnhA13 LYS 30 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1pnhA13 HIS 31 H 0.10 0.11 0.06 -0.55 8.41 8.14 1pnhA13 HIS 31 HA 0.00 0.26 0.70 -0.75 4.63 4.84 1pnhA13 HIS 31 HB2 0.00 0.05 -0.14 -0.04 3.26 3.13 1pnhA13 HIS 31 HB3 0.00 0.02 0.05 -0.04 3.20 3.23 1pnhA13 HIS 31 HD2 0.00 -0.00 0.03 -0.04 6.97 6.95 1pnhA13 HIS 31 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70