============================================================================= 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 -22.991 -12.632 -11.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pnhA8 THR 1 H 0.00 0.00 0.05 -0.55 8.28 7.79 1pnhA8 THR 1 HA 0.00 -0.03 0.23 -0.75 4.39 3.83 1pnhA8 THR 1 HB 0.00 -0.09 0.08 -0.04 4.32 4.27 1pnhA8 THR 1 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 1pnhA8 VAL 2 H 0.00 0.01 0.02 -0.55 8.24 7.73 1pnhA8 VAL 2 HA 0.00 0.18 0.65 -0.75 4.13 4.20 1pnhA8 VAL 2 HB 0.00 -0.04 0.11 -0.04 2.12 2.14 1pnhA8 VAL 2 HG13 0.00 0.00 -0.02 -0.04 0.97 0.91 1pnhA8 VAL 2 HG23 0.00 0.05 0.17 -0.04 0.95 1.12 1pnhA8 CYS 3 H 0.00 0.24 0.16 -0.55 8.50 8.35 1pnhA8 CYS 3 HA 0.00 0.20 0.76 -0.75 4.58 4.79 1pnhA8 CYS 3 HB2 0.00 0.01 -0.15 -0.04 2.97 2.79 1pnhA8 CYS 3 HB3 0.00 0.02 -0.15 -0.04 2.97 2.80 1pnhA8 ASN 4 H 0.00 0.18 0.10 -0.55 8.53 8.27 1pnhA8 ASN 4 HA 0.00 0.19 0.68 -0.75 4.76 4.88 1pnhA8 ASN 4 HB2 0.00 0.09 0.10 -0.04 2.88 3.03 1pnhA8 ASN 4 HB3 0.00 -0.28 -0.08 -0.04 2.79 2.39 1pnhA8 ASN 4 HD21 0.00 -0.16 0.01 -0.04 7.03 6.84 1pnhA8 ASN 4 HD22 0.00 0.09 -0.01 -0.04 7.74 7.78 1pnhA8 LEU 5 H 0.00 0.22 0.17 -0.55 8.37 8.22 1pnhA8 LEU 5 HA 0.00 0.09 0.53 -0.75 4.35 4.21 1pnhA8 LEU 5 HB2 0.00 0.04 0.25 -0.04 1.64 1.89 1pnhA8 LEU 5 HB3 -0.00 0.06 0.13 -0.04 1.64 1.79 1pnhA8 LEU 5 HG 0.00 0.08 0.09 -0.04 1.64 1.77 1pnhA8 LEU 5 HD13 0.00 0.00 0.11 -0.04 0.93 1.00 1pnhA8 LEU 5 HD23 0.00 0.05 0.04 -0.04 0.89 0.94 1pnhA8 ARG 6 H -0.00 0.18 0.11 -0.55 8.46 8.20 1pnhA8 ARG 6 HA -0.00 0.10 0.33 -0.75 4.34 4.01 1pnhA8 ARG 6 HB2 -0.00 -0.04 0.08 -0.04 1.90 1.89 1pnhA8 ARG 6 HB3 -0.00 0.10 -0.03 -0.04 1.80 1.83 1pnhA8 ARG 6 HG2 -0.00 0.09 0.05 -0.04 1.67 1.76 1pnhA8 ARG 6 HG3 -0.00 -0.01 0.09 -0.04 1.67 1.71 1pnhA8 ARG 6 HD2 -0.00 -0.11 0.11 -0.04 3.22 3.17 1pnhA8 ARG 6 HD3 -0.00 0.05 0.04 -0.04 3.22 3.27 1pnhA8 ARG 7 H 0.00 -0.06 -0.71 -0.55 8.46 7.14 1pnhA8 ARG 7 HA 0.00 0.12 0.32 -0.75 4.34 4.03 1pnhA8 ARG 7 HB2 0.00 -0.02 -0.01 -0.04 1.90 1.82 1pnhA8 ARG 7 HB3 0.00 -0.02 -0.01 -0.04 1.80 1.74 1pnhA8 ARG 7 HG2 0.00 0.03 -0.08 -0.04 1.67 1.58 1pnhA8 ARG 7 HG3 0.00 0.03 -0.04 -0.04 1.67 1.61 1pnhA8 ARG 7 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.09 1pnhA8 ARG 7 HD3 0.00 0.03 -0.26 -0.04 3.22 2.95 1pnhA8 CYS 8 H 0.00 0.52 -0.10 -0.55 8.50 8.38 1pnhA8 CYS 8 HA 0.00 0.04 0.34 -0.75 4.58 4.21 1pnhA8 CYS 8 HB2 0.00 0.12 0.16 -0.04 2.97 3.21 1pnhA8 CYS 8 HB3 0.00 -0.04 -0.20 -0.04 2.97 2.69 1pnhA8 GLN 9 H 0.00 0.92 -0.13 -0.55 8.47 8.72 1pnhA8 GLN 9 HA 0.01 -0.03 0.22 -0.75 4.36 3.80 1pnhA8 GLN 9 HB2 0.00 -0.03 0.04 -0.04 2.15 2.11 1pnhA8 GLN 9 HB3 0.00 0.01 -0.02 -0.04 2.02 1.97 1pnhA8 GLN 9 HG2 0.00 0.15 -0.29 -0.04 2.40 2.22 1pnhA8 GLN 9 HG3 0.00 0.00 -0.16 -0.04 2.39 2.19 1pnhA8 GLN 9 HE21 -0.00 -0.03 0.03 -0.04 6.97 6.92 1pnhA8 GLN 9 HE22 0.00 0.06 0.08 -0.04 7.69 7.79 1pnhA8 LEU 10 H 0.00 0.83 -0.02 -0.55 8.37 8.64 1pnhA8 LEU 10 HA 0.00 -0.01 0.34 -0.75 4.35 3.93 1pnhA8 LEU 10 HB2 0.00 0.10 0.17 -0.04 1.64 1.87 1pnhA8 LEU 10 HB3 0.00 -0.04 0.02 -0.04 1.64 1.58 1pnhA8 LEU 10 HG 0.00 -0.04 0.13 -0.04 1.64 1.70 1pnhA8 LEU 10 HD13 -0.00 -0.05 -0.09 -0.04 0.93 0.74 1pnhA8 LEU 10 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1pnhA8 SER 11 H 0.00 0.34 -0.78 -0.55 8.46 7.47 1pnhA8 SER 11 HA 0.00 0.01 0.40 -0.75 4.49 4.14 1pnhA8 SER 11 HB2 0.00 0.15 0.12 -0.04 3.95 4.18 1pnhA8 SER 11 HB3 0.00 0.13 0.12 -0.04 3.93 4.14 1pnhA8 CYS 12 H 0.01 0.51 0.00 -0.55 8.50 8.48 1pnhA8 CYS 12 HA 0.01 0.01 0.38 -0.75 4.58 4.23 1pnhA8 CYS 12 HB2 0.01 0.03 -0.00 -0.04 2.97 2.98 1pnhA8 CYS 12 HB3 0.01 -0.08 -0.29 -0.04 2.97 2.57 1pnhA8 ARG 13 H 0.01 0.71 -0.09 -0.55 8.46 8.53 1pnhA8 ARG 13 HA 0.02 0.37 0.21 -0.75 4.34 4.18 1pnhA8 ARG 13 HB2 0.01 -0.06 0.00 -0.04 1.90 1.82 1pnhA8 ARG 13 HB3 0.01 0.14 -0.01 -0.04 1.80 1.89 1pnhA8 ARG 13 HG2 0.01 -0.05 -0.03 -0.04 1.67 1.55 1pnhA8 ARG 13 HG3 0.01 0.02 0.08 -0.04 1.67 1.74 1pnhA8 ARG 13 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1pnhA8 ARG 13 HD3 -0.00 -0.09 -0.02 -0.04 3.22 3.07 1pnhA8 SER 14 H 0.01 0.29 -1.01 -0.55 8.46 7.20 1pnhA8 SER 14 HA 0.01 -0.01 0.31 -0.75 4.49 4.04 1pnhA8 SER 14 HB2 0.00 0.03 0.14 -0.04 3.95 4.09 1pnhA8 SER 14 HB3 0.01 0.08 0.12 -0.04 3.93 4.09 1pnhA8 LEU 15 H 0.01 0.53 -0.11 -0.55 8.37 8.24 1pnhA8 LEU 15 HA 0.01 0.07 0.55 -0.75 4.35 4.22 1pnhA8 LEU 15 HB2 0.01 0.13 0.13 -0.04 1.64 1.86 1pnhA8 LEU 15 HB3 0.01 -0.11 0.01 -0.04 1.64 1.51 1pnhA8 LEU 15 HG 0.00 0.01 -0.00 -0.04 1.64 1.61 1pnhA8 LEU 15 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 1pnhA8 LEU 15 HD23 0.00 -0.00 0.06 -0.04 0.89 0.90 1pnhA8 GLY 16 H 0.02 0.26 -0.53 -0.55 8.43 7.63 1pnhA8 GLY 16 HA2 0.03 0.09 0.34 -0.51 4.01 3.96 1pnhA8 GLY 16 HA3 0.03 0.09 0.81 -0.51 4.01 4.43 1pnhA8 LEU 17 H 0.03 0.04 -0.35 -0.55 8.37 7.54 1pnhA8 LEU 17 HA 0.10 0.04 0.38 -0.75 4.35 4.12 1pnhA8 LEU 17 HB2 0.03 -0.03 -0.31 -0.04 1.64 1.28 1pnhA8 LEU 17 HB3 0.01 -0.01 -0.08 -0.04 1.64 1.52 1pnhA8 LEU 17 HG 0.02 0.11 -0.38 -0.04 1.64 1.35 1pnhA8 LEU 17 HD13 0.01 -0.03 -0.27 -0.04 0.93 0.59 1pnhA8 LEU 17 HD23 0.01 0.03 -0.15 -0.04 0.89 0.74 1pnhA8 LEU 18 H 0.08 0.45 0.22 -0.55 8.37 8.58 1pnhA8 LEU 18 HA 0.03 0.18 0.87 -0.75 4.35 4.67 1pnhA8 LEU 18 HB2 0.02 -0.03 0.10 -0.04 1.64 1.69 1pnhA8 LEU 18 HB3 0.06 -0.02 0.01 -0.04 1.64 1.65 1pnhA8 LEU 18 HG 0.04 0.02 -0.21 -0.04 1.64 1.45 1pnhA8 LEU 18 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.82 1pnhA8 LEU 18 HD23 0.09 0.01 -0.15 -0.04 0.89 0.80 1pnhA8 GLY 19 H 0.01 0.18 0.22 -0.55 8.43 8.30 1pnhA8 GLY 19 HA2 0.01 0.06 0.72 -0.51 4.01 4.29 1pnhA8 GLY 19 HA3 0.01 0.16 0.52 -0.51 4.01 4.19 1pnhA8 LYS 20 H 0.01 0.56 0.34 -0.55 8.42 8.77 1pnhA8 LYS 20 HA 0.00 0.02 0.46 -0.75 4.32 4.04 1pnhA8 LYS 20 HB2 0.00 -0.02 0.12 -0.04 1.87 1.93 1pnhA8 LYS 20 HB3 0.01 0.13 -0.42 -0.04 1.79 1.46 1pnhA8 LYS 20 HG2 0.00 0.00 -0.56 -0.04 1.46 0.87 1pnhA8 LYS 20 HG3 0.00 0.04 -0.18 -0.04 1.46 1.28 1pnhA8 LYS 20 HD2 0.01 -0.07 -0.13 -0.04 1.69 1.46 1pnhA8 LYS 20 HD3 0.00 -0.06 -0.17 -0.04 1.68 1.42 1pnhA8 LYS 20 HE2 0.01 0.00 -0.13 -0.04 2.99 2.83 1pnhA8 LYS 20 HE3 0.01 0.04 -0.16 -0.04 2.99 2.83 1pnhA8 CYS 21 H 0.00 0.15 0.11 -0.55 8.50 8.22 1pnhA8 CYS 21 HA 0.00 0.31 1.04 -0.75 4.58 5.18 1pnhA8 CYS 21 HB2 0.00 0.03 -0.22 -0.04 2.97 2.75 1pnhA8 CYS 21 HB3 0.00 -0.13 -0.13 -0.04 2.97 2.67 1pnhA8 ILE 22 H 0.00 0.78 0.28 -0.55 8.25 8.76 1pnhA8 ILE 22 HA 0.00 0.12 0.83 -0.75 4.18 4.37 1pnhA8 ILE 22 HB 0.00 -0.00 0.13 -0.04 1.89 1.98 1pnhA8 ILE 22 HG12 0.00 0.02 -0.18 -0.04 1.49 1.29 1pnhA8 ILE 22 HG13 0.00 0.03 -0.08 -0.04 1.21 1.12 1pnhA8 ILE 22 HG23 0.00 0.00 -0.05 -0.04 0.93 0.84 1pnhA8 ILE 22 HD13 0.00 0.02 -0.23 -0.04 0.88 0.62 1pnhA8 GLY 23 H 0.00 0.23 0.12 -0.55 8.43 8.23 1pnhA8 GLY 23 HA2 0.00 0.05 0.40 -0.51 4.01 3.94 1pnhA8 GLY 23 HA3 0.00 0.06 0.43 -0.51 4.01 3.99 1pnhA8 VAL 24 H 0.00 0.38 0.36 -0.55 8.24 8.43 1pnhA8 VAL 24 HA 0.00 0.05 0.65 -0.75 4.13 4.08 1pnhA8 VAL 24 HB 0.00 -0.03 -0.18 -0.04 2.12 1.86 1pnhA8 VAL 24 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 1pnhA8 VAL 24 HG23 0.00 -0.01 0.08 -0.04 0.95 0.98 1pnhA8 LYS 25 H 0.00 0.39 -0.06 -0.55 8.42 8.19 1pnhA8 LYS 25 HA 0.00 0.17 0.80 -0.75 4.32 4.53 1pnhA8 LYS 25 HB2 0.00 -0.04 -0.13 -0.04 1.87 1.67 1pnhA8 LYS 25 HB3 0.00 -0.02 -0.01 -0.04 1.79 1.72 1pnhA8 LYS 25 HG2 0.00 0.02 0.12 -0.04 1.46 1.56 1pnhA8 LYS 25 HG3 0.00 0.07 0.13 -0.04 1.46 1.62 1pnhA8 LYS 25 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1pnhA8 LYS 25 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1pnhA8 LYS 25 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 1pnhA8 LYS 25 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1pnhA8 CYS 26 H 0.00 0.24 0.18 -0.55 8.50 8.37 1pnhA8 CYS 26 HA 0.00 0.25 1.16 -0.75 4.58 5.24 1pnhA8 CYS 26 HB2 0.00 0.03 0.09 -0.04 2.97 3.05 1pnhA8 CYS 26 HB3 0.00 0.04 0.01 -0.04 2.97 2.98 1pnhA8 GLU 27 H 0.00 0.71 0.43 -0.55 8.60 9.20 1pnhA8 GLU 27 HA 0.00 0.24 1.03 -0.75 4.29 4.80 1pnhA8 GLU 27 HB2 0.00 -0.04 -0.07 -0.04 2.09 1.95 1pnhA8 GLU 27 HB3 0.01 -0.01 -0.05 -0.04 1.99 1.89 1pnhA8 GLU 27 HG2 0.00 -0.02 0.16 -0.04 2.34 2.44 1pnhA8 GLU 27 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 1pnhA8 CYS 28 H 0.01 0.27 0.23 -0.55 8.50 8.46 1pnhA8 CYS 28 HA 0.01 0.20 1.03 -0.75 4.58 5.07 1pnhA8 CYS 28 HB2 0.01 -0.02 -0.00 -0.04 2.97 2.91 1pnhA8 CYS 28 HB3 0.01 0.05 -0.09 -0.04 2.97 2.90 1pnhA8 VAL 29 H 0.02 1.29 0.43 -0.55 8.24 9.43 1pnhA8 VAL 29 HA 0.01 0.02 0.61 -0.75 4.13 4.01 1pnhA8 VAL 29 HB 0.01 0.02 0.08 -0.04 2.12 2.19 1pnhA8 VAL 29 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 1pnhA8 VAL 29 HG23 0.02 -0.02 -0.15 -0.04 0.95 0.76 1pnhA8 LYS 30 H -0.01 0.10 0.14 -0.55 8.42 8.10 1pnhA8 LYS 30 HA -0.00 0.05 0.53 -0.75 4.32 4.15 1pnhA8 LYS 30 HB2 -0.04 0.02 0.14 -0.04 1.87 1.94 1pnhA8 LYS 30 HB3 -0.09 0.01 0.03 -0.04 1.79 1.70 1pnhA8 LYS 30 HG2 -0.15 0.04 0.05 -0.04 1.46 1.36 1pnhA8 LYS 30 HG3 -0.19 -0.02 0.12 -0.04 1.46 1.33 1pnhA8 LYS 30 HD2 -0.03 0.02 -0.05 -0.04 1.69 1.59 1pnhA8 LYS 30 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.57 1pnhA8 LYS 30 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 1pnhA8 LYS 30 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.88 1pnhA8 HIS 31 H -0.39 0.17 0.07 -0.55 8.41 7.72 1pnhA8 HIS 31 HA 0.00 0.28 0.76 -0.75 4.63 4.92 1pnhA8 HIS 31 HB2 0.00 0.02 0.06 -0.04 3.26 3.30 1pnhA8 HIS 31 HB3 0.00 0.06 -0.08 -0.04 3.20 3.14 1pnhA8 HIS 31 HD2 0.00 -0.01 0.01 -0.04 6.97 6.93 1pnhA8 HIS 31 HE1 0.00 0.01 0.01 -0.04 7.75 7.73