============================================================================= 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 -20.059 -9.818 -15.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pnhA1 THR 1 H 0.00 0.00 0.07 -0.55 8.28 7.80 1pnhA1 THR 1 HA 0.00 -0.03 0.23 -0.75 4.39 3.84 1pnhA1 THR 1 HB 0.00 -0.09 0.07 -0.04 4.32 4.26 1pnhA1 THR 1 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 1pnhA1 VAL 2 H 0.00 0.11 0.06 -0.55 8.24 7.86 1pnhA1 VAL 2 HA 0.00 0.23 0.69 -0.75 4.13 4.30 1pnhA1 VAL 2 HB 0.00 0.03 -0.25 -0.04 2.12 1.86 1pnhA1 VAL 2 HG13 0.00 -0.00 -0.16 -0.04 0.97 0.76 1pnhA1 VAL 2 HG23 0.00 0.05 0.11 -0.04 0.95 1.07 1pnhA1 CYS 3 H 0.00 0.24 0.09 -0.55 8.50 8.29 1pnhA1 CYS 3 HA 0.00 0.20 0.86 -0.75 4.58 4.88 1pnhA1 CYS 3 HB2 0.00 0.21 -0.18 -0.04 2.97 2.96 1pnhA1 CYS 3 HB3 0.00 0.05 -0.11 -0.04 2.97 2.87 1pnhA1 ASN 4 H 0.00 0.24 0.02 -0.55 8.53 8.25 1pnhA1 ASN 4 HA 0.00 0.10 0.46 -0.75 4.76 4.57 1pnhA1 ASN 4 HB2 0.00 0.08 0.16 -0.04 2.88 3.08 1pnhA1 ASN 4 HB3 0.00 -0.17 0.04 -0.04 2.79 2.62 1pnhA1 ASN 4 HD21 0.00 -0.03 -0.00 -0.04 7.03 6.96 1pnhA1 ASN 4 HD22 0.00 0.07 -0.01 -0.04 7.74 7.76 1pnhA1 LEU 5 H 0.00 0.33 0.30 -0.55 8.37 8.46 1pnhA1 LEU 5 HA 0.00 0.06 0.31 -0.75 4.35 3.97 1pnhA1 LEU 5 HB2 0.00 0.11 0.14 -0.04 1.64 1.85 1pnhA1 LEU 5 HB3 0.00 0.01 0.24 -0.04 1.64 1.85 1pnhA1 LEU 5 HG 0.01 -0.04 -0.30 -0.04 1.64 1.27 1pnhA1 LEU 5 HD13 0.01 0.02 0.07 -0.04 0.93 0.98 1pnhA1 LEU 5 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 1pnhA1 ARG 6 H 0.00 0.17 0.02 -0.55 8.46 8.11 1pnhA1 ARG 6 HA 0.00 0.09 0.32 -0.75 4.34 4.01 1pnhA1 ARG 6 HB2 0.00 -0.05 0.09 -0.04 1.90 1.90 1pnhA1 ARG 6 HB3 0.00 0.09 -0.09 -0.04 1.80 1.76 1pnhA1 ARG 6 HG2 0.00 0.07 0.03 -0.04 1.67 1.73 1pnhA1 ARG 6 HG3 0.00 0.01 0.07 -0.04 1.67 1.72 1pnhA1 ARG 6 HD2 0.00 -0.10 0.08 -0.04 3.22 3.17 1pnhA1 ARG 6 HD3 0.00 0.05 0.03 -0.04 3.22 3.26 1pnhA1 ARG 7 H 0.00 -0.03 -0.63 -0.55 8.46 7.24 1pnhA1 ARG 7 HA 0.00 0.11 0.39 -0.75 4.34 4.08 1pnhA1 ARG 7 HB2 0.00 -0.06 0.02 -0.04 1.90 1.82 1pnhA1 ARG 7 HB3 0.00 0.09 0.05 -0.04 1.80 1.90 1pnhA1 ARG 7 HG2 0.00 0.03 -0.15 -0.04 1.67 1.51 1pnhA1 ARG 7 HG3 0.00 0.02 0.00 -0.04 1.67 1.65 1pnhA1 ARG 7 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.11 1pnhA1 ARG 7 HD3 0.00 0.04 -0.04 -0.04 3.22 3.18 1pnhA1 CYS 8 H 0.00 0.82 0.04 -0.55 8.50 8.81 1pnhA1 CYS 8 HA 0.00 0.04 0.35 -0.75 4.58 4.22 1pnhA1 CYS 8 HB2 0.00 -0.04 -0.03 -0.04 2.97 2.86 1pnhA1 CYS 8 HB3 0.00 0.16 0.02 -0.04 2.97 3.11 1pnhA1 GLN 9 H 0.01 1.07 -0.08 -0.55 8.47 8.92 1pnhA1 GLN 9 HA 0.01 -0.10 0.31 -0.75 4.36 3.82 1pnhA1 GLN 9 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 1pnhA1 GLN 9 HB3 0.01 0.00 0.01 -0.04 2.02 2.00 1pnhA1 GLN 9 HG2 0.01 -0.09 -0.48 -0.04 2.40 1.80 1pnhA1 GLN 9 HG3 0.01 -0.09 -0.25 -0.04 2.39 2.02 1pnhA1 GLN 9 HE21 0.01 -0.14 -0.09 -0.04 6.97 6.71 1pnhA1 GLN 9 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1pnhA1 LEU 10 H 0.00 0.64 -0.03 -0.55 8.37 8.44 1pnhA1 LEU 10 HA 0.00 0.01 0.33 -0.75 4.35 3.94 1pnhA1 LEU 10 HB2 0.00 -0.02 0.05 -0.04 1.64 1.63 1pnhA1 LEU 10 HB3 0.00 -0.01 0.14 -0.04 1.64 1.73 1pnhA1 LEU 10 HG 0.00 0.07 0.28 -0.04 1.64 1.95 1pnhA1 LEU 10 HD13 0.00 0.03 -0.22 -0.04 0.93 0.70 1pnhA1 LEU 10 HD23 0.00 -0.04 -0.11 -0.04 0.89 0.70 1pnhA1 SER 11 H 0.00 0.31 -0.80 -0.55 8.46 7.43 1pnhA1 SER 11 HA 0.00 0.01 0.36 -0.75 4.49 4.11 1pnhA1 SER 11 HB2 0.00 0.13 0.27 -0.04 3.95 4.30 1pnhA1 SER 11 HB3 0.00 -0.05 -0.02 -0.04 3.93 3.82 1pnhA1 CYS 12 H 0.01 0.53 -0.02 -0.55 8.50 8.47 1pnhA1 CYS 12 HA 0.00 0.03 0.40 -0.75 4.58 4.26 1pnhA1 CYS 12 HB2 0.01 0.04 -0.11 -0.04 2.97 2.87 1pnhA1 CYS 12 HB3 0.01 -0.03 -0.22 -0.04 2.97 2.68 1pnhA1 ARG 13 H 0.01 0.74 -0.14 -0.55 8.46 8.51 1pnhA1 ARG 13 HA 0.01 0.37 0.13 -0.75 4.34 4.09 1pnhA1 ARG 13 HB2 0.01 -0.08 -0.01 -0.04 1.90 1.78 1pnhA1 ARG 13 HB3 0.00 0.14 -0.01 -0.04 1.80 1.89 1pnhA1 ARG 13 HG2 0.00 -0.04 -0.03 -0.04 1.67 1.56 1pnhA1 ARG 13 HG3 0.00 0.14 0.09 -0.04 1.67 1.86 1pnhA1 ARG 13 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 1pnhA1 ARG 13 HD3 0.01 -0.06 0.01 -0.04 3.22 3.14 1pnhA1 SER 14 H 0.00 0.31 -1.01 -0.55 8.46 7.21 1pnhA1 SER 14 HA 0.00 -0.01 0.32 -0.75 4.49 4.04 1pnhA1 SER 14 HB2 0.00 0.17 0.16 -0.04 3.95 4.24 1pnhA1 SER 14 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 1pnhA1 LEU 15 H 0.00 0.66 -0.10 -0.55 8.37 8.38 1pnhA1 LEU 15 HA 0.00 0.05 0.50 -0.75 4.35 4.15 1pnhA1 LEU 15 HB2 0.00 0.15 0.15 -0.04 1.64 1.90 1pnhA1 LEU 15 HB3 0.01 -0.11 0.00 -0.04 1.64 1.50 1pnhA1 LEU 15 HG 0.00 -0.00 0.07 -0.04 1.64 1.67 1pnhA1 LEU 15 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.84 1pnhA1 LEU 15 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1pnhA1 GLY 16 H 0.01 0.31 -0.52 -0.55 8.43 7.67 1pnhA1 GLY 16 HA2 0.00 0.07 0.35 -0.51 4.01 3.93 1pnhA1 GLY 16 HA3 0.00 0.09 0.83 -0.51 4.01 4.42 1pnhA1 LEU 17 H 0.01 0.04 -0.32 -0.55 8.37 7.56 1pnhA1 LEU 17 HA 0.02 0.04 0.41 -0.75 4.35 4.07 1pnhA1 LEU 17 HB2 0.02 -0.06 0.03 -0.04 1.64 1.59 1pnhA1 LEU 17 HB3 0.01 -0.00 -0.03 -0.04 1.64 1.58 1pnhA1 LEU 17 HG 0.01 0.20 -0.20 -0.04 1.64 1.61 1pnhA1 LEU 17 HD13 0.01 -0.03 -0.39 -0.04 0.93 0.48 1pnhA1 LEU 17 HD23 0.01 0.02 -0.18 -0.04 0.89 0.70 1pnhA1 LEU 18 H 0.03 0.51 0.28 -0.55 8.37 8.64 1pnhA1 LEU 18 HA 0.02 0.20 0.91 -0.75 4.35 4.72 1pnhA1 LEU 18 HB2 0.05 -0.02 0.10 -0.04 1.64 1.73 1pnhA1 LEU 18 HB3 0.06 -0.04 -0.05 -0.04 1.64 1.57 1pnhA1 LEU 18 HG 0.04 0.01 -0.30 -0.04 1.64 1.34 1pnhA1 LEU 18 HD13 0.07 0.02 -0.14 -0.04 0.93 0.84 1pnhA1 LEU 18 HD23 0.11 -0.06 -0.37 -0.04 0.89 0.53 1pnhA1 GLY 19 H 0.02 0.17 0.21 -0.55 8.43 8.28 1pnhA1 GLY 19 HA2 0.01 0.29 1.12 -0.51 4.01 4.92 1pnhA1 GLY 19 HA3 0.01 0.02 0.30 -0.51 4.01 3.83 1pnhA1 LYS 20 H 0.01 0.56 0.32 -0.55 8.42 8.75 1pnhA1 LYS 20 HA 0.01 0.09 0.71 -0.75 4.32 4.37 1pnhA1 LYS 20 HB2 0.00 0.02 -0.24 -0.04 1.87 1.61 1pnhA1 LYS 20 HB3 0.00 -0.00 -0.11 -0.04 1.79 1.64 1pnhA1 LYS 20 HG2 0.00 0.01 -0.06 -0.04 1.46 1.37 1pnhA1 LYS 20 HG3 0.01 -0.08 0.08 -0.04 1.46 1.43 1pnhA1 LYS 20 HD2 0.02 -0.02 0.08 -0.04 1.69 1.72 1pnhA1 LYS 20 HD3 0.02 0.11 -0.23 -0.04 1.68 1.53 1pnhA1 LYS 20 HE2 0.02 0.01 -0.10 -0.04 2.99 2.87 1pnhA1 LYS 20 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.85 1pnhA1 CYS 21 H 0.00 0.20 0.07 -0.55 8.50 8.22 1pnhA1 CYS 21 HA 0.00 0.18 0.79 -0.75 4.58 4.79 1pnhA1 CYS 21 HB2 0.00 -0.12 -0.00 -0.04 2.97 2.81 1pnhA1 CYS 21 HB3 0.00 0.05 0.03 -0.04 2.97 3.02 1pnhA1 ILE 22 H 0.00 0.67 0.13 -0.55 8.25 8.50 1pnhA1 ILE 22 HA -0.00 0.12 0.85 -0.75 4.18 4.40 1pnhA1 ILE 22 HB -0.00 0.11 0.14 -0.04 1.89 2.10 1pnhA1 ILE 22 HG12 -0.00 0.02 -0.03 -0.04 1.49 1.43 1pnhA1 ILE 22 HG13 -0.00 0.02 -0.09 -0.04 1.21 1.10 1pnhA1 ILE 22 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.80 1pnhA1 ILE 22 HD13 -0.00 -0.01 -0.17 -0.04 0.88 0.66 1pnhA1 GLY 23 H -0.00 0.22 0.09 -0.55 8.43 8.20 1pnhA1 GLY 23 HA2 -0.00 0.05 0.37 -0.51 4.01 3.93 1pnhA1 GLY 23 HA3 -0.00 0.07 0.48 -0.51 4.01 4.05 1pnhA1 VAL 24 H -0.00 0.30 0.29 -0.55 8.24 8.28 1pnhA1 VAL 24 HA 0.00 0.09 0.54 -0.75 4.13 4.01 1pnhA1 VAL 24 HB 0.00 -0.02 -0.24 -0.04 2.12 1.82 1pnhA1 VAL 24 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 1pnhA1 VAL 24 HG23 0.00 -0.00 -0.05 -0.04 0.95 0.86 1pnhA1 LYS 25 H 0.00 0.51 -0.01 -0.55 8.42 8.37 1pnhA1 LYS 25 HA 0.00 0.15 0.89 -0.75 4.32 4.61 1pnhA1 LYS 25 HB2 -0.00 0.02 0.13 -0.04 1.87 1.97 1pnhA1 LYS 25 HB3 0.00 0.07 0.01 -0.04 1.79 1.83 1pnhA1 LYS 25 HG2 0.00 0.21 -0.05 -0.04 1.46 1.57 1pnhA1 LYS 25 HG3 -0.00 -0.07 -0.21 -0.04 1.46 1.13 1pnhA1 LYS 25 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1pnhA1 LYS 25 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1pnhA1 LYS 25 HE2 0.00 0.02 0.03 -0.04 2.99 2.99 1pnhA1 LYS 25 HE3 0.00 0.03 0.07 -0.04 2.99 3.04 1pnhA1 CYS 26 H 0.00 0.17 0.12 -0.55 8.50 8.24 1pnhA1 CYS 26 HA 0.00 0.27 1.08 -0.75 4.58 5.17 1pnhA1 CYS 26 HB2 0.00 -0.05 -0.02 -0.04 2.97 2.85 1pnhA1 CYS 26 HB3 0.00 0.05 -0.11 -0.04 2.97 2.87 1pnhA1 GLU 27 H 0.00 0.52 0.39 -0.55 8.60 8.96 1pnhA1 GLU 27 HA 0.00 0.15 0.72 -0.75 4.29 4.40 1pnhA1 GLU 27 HB2 0.00 0.04 -0.27 -0.04 2.09 1.82 1pnhA1 GLU 27 HB3 0.00 -0.02 -0.08 -0.04 1.99 1.85 1pnhA1 GLU 27 HG2 0.00 0.10 -0.05 -0.04 2.34 2.35 1pnhA1 GLU 27 HG3 0.00 -0.12 0.19 -0.04 2.34 2.36 1pnhA1 CYS 28 H 0.00 0.18 0.16 -0.55 8.50 8.29 1pnhA1 CYS 28 HA 0.01 0.16 0.90 -0.75 4.58 4.89 1pnhA1 CYS 28 HB2 0.00 -0.01 0.14 -0.04 2.97 3.07 1pnhA1 CYS 28 HB3 0.01 0.06 -0.01 -0.04 2.97 2.99 1pnhA1 VAL 29 H 0.01 0.81 0.43 -0.55 8.24 8.94 1pnhA1 VAL 29 HA 0.00 0.15 0.92 -0.75 4.13 4.45 1pnhA1 VAL 29 HB -0.01 0.05 0.02 -0.04 2.12 2.14 1pnhA1 VAL 29 HG13 -0.00 0.04 -0.31 -0.04 0.97 0.65 1pnhA1 VAL 29 HG23 0.00 -0.02 -0.22 -0.04 0.95 0.67 1pnhA1 LYS 30 H 0.00 0.16 0.16 -0.55 8.42 8.19 1pnhA1 LYS 30 HA 0.04 0.09 0.85 -0.75 4.32 4.55 1pnhA1 LYS 30 HB2 0.02 0.05 0.03 -0.04 1.87 1.93 1pnhA1 LYS 30 HB3 0.01 0.02 0.11 -0.04 1.79 1.89 1pnhA1 LYS 30 HG2 0.05 -0.13 0.01 -0.04 1.46 1.35 1pnhA1 LYS 30 HG3 0.02 0.06 -0.02 -0.04 1.46 1.48 1pnhA1 LYS 30 HD2 0.01 0.03 -0.11 -0.04 1.69 1.58 1pnhA1 LYS 30 HD3 0.02 -0.19 -0.70 -0.04 1.68 0.77 1pnhA1 LYS 30 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 1pnhA1 LYS 30 HE3 0.01 0.04 -0.07 -0.04 2.99 2.93 1pnhA1 HIS 31 H 0.12 0.17 0.06 -0.55 8.41 8.22 1pnhA1 HIS 31 HA 0.00 0.18 0.39 -0.75 4.63 4.45 1pnhA1 HIS 31 HB2 0.00 0.02 0.03 -0.04 3.26 3.27 1pnhA1 HIS 31 HB3 0.00 0.03 0.07 -0.04 3.20 3.26 1pnhA1 HIS 31 HD2 0.00 -0.00 -0.04 -0.04 6.97 6.88 1pnhA1 HIS 31 HE1 0.00 -0.00 0.00 -0.04 7.75 7.71