============================================================================= 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 -22.295 -9.584 -15.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pnhA6 THR 1 H 0.00 0.00 0.03 -0.55 8.28 7.77 1pnhA6 THR 1 HA 0.00 -0.03 0.23 -0.75 4.39 3.84 1pnhA6 THR 1 HB 0.00 -0.10 0.09 -0.04 4.32 4.27 1pnhA6 THR 1 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.07 1pnhA6 VAL 2 H 0.00 0.06 0.08 -0.55 8.24 7.83 1pnhA6 VAL 2 HA 0.00 0.18 0.53 -0.75 4.13 4.09 1pnhA6 VAL 2 HB 0.00 -0.03 0.11 -0.04 2.12 2.17 1pnhA6 VAL 2 HG13 0.00 0.02 0.01 -0.04 0.97 0.95 1pnhA6 VAL 2 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 1pnhA6 CYS 3 H 0.00 0.23 0.11 -0.55 8.50 8.30 1pnhA6 CYS 3 HA 0.00 0.20 0.89 -0.75 4.58 4.91 1pnhA6 CYS 3 HB2 0.00 0.19 -0.15 -0.04 2.97 2.97 1pnhA6 CYS 3 HB3 0.00 0.04 -0.09 -0.04 2.97 2.88 1pnhA6 ASN 4 H 0.00 0.23 0.04 -0.55 8.53 8.25 1pnhA6 ASN 4 HA 0.00 0.09 0.46 -0.75 4.76 4.56 1pnhA6 ASN 4 HB2 0.00 0.07 0.15 -0.04 2.88 3.05 1pnhA6 ASN 4 HB3 0.00 -0.16 -0.03 -0.04 2.79 2.56 1pnhA6 ASN 4 HD21 0.00 -0.08 0.02 -0.04 7.03 6.92 1pnhA6 ASN 4 HD22 0.00 0.08 -0.02 -0.04 7.74 7.75 1pnhA6 LEU 5 H 0.00 0.24 0.25 -0.55 8.37 8.31 1pnhA6 LEU 5 HA 0.00 0.09 0.41 -0.75 4.35 4.09 1pnhA6 LEU 5 HB2 0.00 0.14 0.17 -0.04 1.64 1.91 1pnhA6 LEU 5 HB3 0.00 -0.03 0.26 -0.04 1.64 1.82 1pnhA6 LEU 5 HG 0.00 0.02 -0.20 -0.04 1.64 1.41 1pnhA6 LEU 5 HD13 0.00 0.05 0.06 -0.04 0.93 1.01 1pnhA6 LEU 5 HD23 0.00 0.03 0.06 -0.04 0.89 0.94 1pnhA6 ARG 6 H 0.00 0.18 0.08 -0.55 8.46 8.17 1pnhA6 ARG 6 HA -0.00 0.10 0.31 -0.75 4.34 3.99 1pnhA6 ARG 6 HB2 -0.00 -0.06 0.09 -0.04 1.90 1.89 1pnhA6 ARG 6 HB3 -0.00 0.09 -0.08 -0.04 1.80 1.76 1pnhA6 ARG 6 HG2 -0.00 0.07 0.03 -0.04 1.67 1.73 1pnhA6 ARG 6 HG3 -0.00 0.01 0.08 -0.04 1.67 1.72 1pnhA6 ARG 6 HD2 -0.00 -0.08 0.08 -0.04 3.22 3.19 1pnhA6 ARG 6 HD3 -0.00 0.02 0.04 -0.04 3.22 3.24 1pnhA6 ARG 7 H 0.00 -0.08 -0.87 -0.55 8.46 6.95 1pnhA6 ARG 7 HA -0.00 0.12 0.38 -0.75 4.34 4.09 1pnhA6 ARG 7 HB2 0.00 -0.05 -0.02 -0.04 1.90 1.79 1pnhA6 ARG 7 HB3 0.00 0.07 0.03 -0.04 1.80 1.86 1pnhA6 ARG 7 HG2 0.00 0.00 -0.06 -0.04 1.67 1.57 1pnhA6 ARG 7 HG3 0.00 0.03 -0.20 -0.04 1.67 1.46 1pnhA6 ARG 7 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.19 1pnhA6 ARG 7 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.11 1pnhA6 CYS 8 H 0.00 0.70 0.07 -0.55 8.50 8.72 1pnhA6 CYS 8 HA 0.00 0.03 0.34 -0.75 4.58 4.20 1pnhA6 CYS 8 HB2 0.00 -0.03 0.01 -0.04 2.97 2.91 1pnhA6 CYS 8 HB3 0.00 0.24 0.15 -0.04 2.97 3.32 1pnhA6 GLN 9 H 0.00 0.84 -0.16 -0.55 8.47 8.61 1pnhA6 GLN 9 HA 0.00 -0.10 0.26 -0.75 4.36 3.77 1pnhA6 GLN 9 HB2 -0.00 0.05 0.00 -0.04 2.15 2.16 1pnhA6 GLN 9 HB3 -0.00 0.00 0.02 -0.04 2.02 2.00 1pnhA6 GLN 9 HG2 0.00 -0.01 -0.41 -0.04 2.40 1.94 1pnhA6 GLN 9 HG3 0.00 -0.02 -0.35 -0.04 2.39 1.98 1pnhA6 GLN 9 HE21 0.00 0.34 0.23 -0.04 6.97 7.50 1pnhA6 GLN 9 HE22 0.00 -0.07 0.07 -0.04 7.69 7.65 1pnhA6 LEU 10 H -0.00 0.54 -0.25 -0.55 8.37 8.12 1pnhA6 LEU 10 HA -0.00 -0.00 0.37 -0.75 4.35 3.97 1pnhA6 LEU 10 HB2 -0.00 0.11 0.18 -0.04 1.64 1.89 1pnhA6 LEU 10 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.59 1pnhA6 LEU 10 HG -0.00 0.09 0.14 -0.04 1.64 1.82 1pnhA6 LEU 10 HD13 -0.00 -0.05 -0.03 -0.04 0.93 0.80 1pnhA6 LEU 10 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 1pnhA6 SER 11 H 0.00 0.37 -0.56 -0.55 8.46 7.72 1pnhA6 SER 11 HA 0.00 0.02 0.40 -0.75 4.49 4.15 1pnhA6 SER 11 HB2 0.00 0.05 0.23 -0.04 3.95 4.19 1pnhA6 SER 11 HB3 0.00 -0.05 -0.03 -0.04 3.93 3.81 1pnhA6 CYS 12 H 0.00 0.47 -0.08 -0.55 8.50 8.34 1pnhA6 CYS 12 HA 0.00 0.02 0.39 -0.75 4.58 4.24 1pnhA6 CYS 12 HB2 0.00 0.06 -0.10 -0.04 2.97 2.88 1pnhA6 CYS 12 HB3 0.01 0.01 -0.36 -0.04 2.97 2.58 1pnhA6 ARG 13 H 0.00 0.66 -0.06 -0.55 8.46 8.51 1pnhA6 ARG 13 HA 0.00 0.39 0.21 -0.75 4.34 4.18 1pnhA6 ARG 13 HB2 -0.00 -0.03 0.07 -0.04 1.90 1.90 1pnhA6 ARG 13 HB3 -0.00 0.12 -0.01 -0.04 1.80 1.87 1pnhA6 ARG 13 HG2 -0.00 0.11 0.05 -0.04 1.67 1.79 1pnhA6 ARG 13 HG3 -0.01 -0.09 0.00 -0.04 1.67 1.53 1pnhA6 ARG 13 HD2 -0.00 -0.07 -0.04 -0.04 3.22 3.07 1pnhA6 ARG 13 HD3 -0.00 0.06 -0.24 -0.04 3.22 3.00 1pnhA6 SER 14 H 0.00 0.24 -1.09 -0.55 8.46 7.06 1pnhA6 SER 14 HA 0.00 -0.01 0.31 -0.75 4.49 4.04 1pnhA6 SER 14 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 1pnhA6 SER 14 HB3 0.00 0.11 0.12 -0.04 3.93 4.12 1pnhA6 LEU 15 H 0.00 0.64 -0.06 -0.55 8.37 8.40 1pnhA6 LEU 15 HA 0.00 0.06 0.55 -0.75 4.35 4.21 1pnhA6 LEU 15 HB2 0.00 -0.03 0.09 -0.04 1.64 1.66 1pnhA6 LEU 15 HB3 0.00 0.10 0.11 -0.04 1.64 1.82 1pnhA6 LEU 15 HG 0.01 -0.08 -0.15 -0.04 1.64 1.38 1pnhA6 LEU 15 HD13 0.00 0.00 0.09 -0.04 0.93 0.99 1pnhA6 LEU 15 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 1pnhA6 GLY 16 H 0.00 0.27 -0.51 -0.55 8.43 7.65 1pnhA6 GLY 16 HA2 0.00 0.09 0.34 -0.51 4.01 3.92 1pnhA6 GLY 16 HA3 0.00 0.09 0.81 -0.51 4.01 4.40 1pnhA6 LEU 17 H 0.01 0.04 -0.35 -0.55 8.37 7.52 1pnhA6 LEU 17 HA 0.01 0.05 0.39 -0.75 4.35 4.05 1pnhA6 LEU 17 HB2 0.02 -0.01 -0.22 -0.04 1.64 1.40 1pnhA6 LEU 17 HB3 0.01 -0.03 -0.10 -0.04 1.64 1.49 1pnhA6 LEU 17 HG 0.01 0.22 -0.34 -0.04 1.64 1.49 1pnhA6 LEU 17 HD13 0.01 -0.05 -0.45 -0.04 0.93 0.40 1pnhA6 LEU 17 HD23 0.01 0.01 -0.18 -0.04 0.89 0.69 1pnhA6 LEU 18 H 0.02 0.47 0.27 -0.55 8.37 8.59 1pnhA6 LEU 18 HA 0.00 0.16 0.80 -0.75 4.35 4.56 1pnhA6 LEU 18 HB2 0.00 -0.04 0.12 -0.04 1.64 1.68 1pnhA6 LEU 18 HB3 0.01 -0.02 0.06 -0.04 1.64 1.65 1pnhA6 LEU 18 HG 0.03 -0.06 -0.18 -0.04 1.64 1.39 1pnhA6 LEU 18 HD13 0.02 0.01 -0.11 -0.04 0.93 0.80 1pnhA6 LEU 18 HD23 0.07 0.05 -0.08 -0.04 0.89 0.89 1pnhA6 GLY 19 H 0.00 0.18 0.24 -0.55 8.43 8.31 1pnhA6 GLY 19 HA2 0.01 0.33 1.08 -0.51 4.01 4.92 1pnhA6 GLY 19 HA3 0.00 -0.01 0.28 -0.51 4.01 3.78 1pnhA6 LYS 20 H 0.01 0.57 0.32 -0.55 8.42 8.76 1pnhA6 LYS 20 HA 0.01 0.08 0.72 -0.75 4.32 4.37 1pnhA6 LYS 20 HB2 0.01 0.03 -0.21 -0.04 1.87 1.66 1pnhA6 LYS 20 HB3 0.01 -0.01 -0.10 -0.04 1.79 1.65 1pnhA6 LYS 20 HG2 0.01 0.01 -0.04 -0.04 1.46 1.40 1pnhA6 LYS 20 HG3 0.01 -0.09 0.10 -0.04 1.46 1.44 1pnhA6 LYS 20 HD2 0.01 -0.03 0.10 -0.04 1.69 1.72 1pnhA6 LYS 20 HD3 0.01 0.12 -0.20 -0.04 1.68 1.57 1pnhA6 LYS 20 HE2 0.02 0.02 -0.05 -0.04 2.99 2.93 1pnhA6 LYS 20 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 1pnhA6 CYS 21 H 0.00 0.19 0.07 -0.55 8.50 8.21 1pnhA6 CYS 21 HA 0.00 0.17 0.79 -0.75 4.58 4.79 1pnhA6 CYS 21 HB2 0.00 -0.12 -0.04 -0.04 2.97 2.78 1pnhA6 CYS 21 HB3 0.00 0.05 0.00 -0.04 2.97 2.98 1pnhA6 ILE 22 H 0.00 0.67 0.17 -0.55 8.25 8.54 1pnhA6 ILE 22 HA 0.00 0.12 0.87 -0.75 4.18 4.41 1pnhA6 ILE 22 HB 0.00 0.09 0.14 -0.04 1.89 2.09 1pnhA6 ILE 22 HG12 0.00 0.02 -0.03 -0.04 1.49 1.44 1pnhA6 ILE 22 HG13 0.00 0.02 -0.05 -0.04 1.21 1.15 1pnhA6 ILE 22 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.81 1pnhA6 ILE 22 HD13 0.01 -0.00 -0.18 -0.04 0.88 0.66 1pnhA6 GLY 23 H 0.00 0.22 0.10 -0.55 8.43 8.20 1pnhA6 GLY 23 HA2 0.00 0.04 0.38 -0.51 4.01 3.92 1pnhA6 GLY 23 HA3 0.00 0.07 0.49 -0.51 4.01 4.06 1pnhA6 VAL 24 H 0.00 0.27 0.30 -0.55 8.24 8.26 1pnhA6 VAL 24 HA 0.00 0.10 0.61 -0.75 4.13 4.08 1pnhA6 VAL 24 HB 0.00 -0.05 -0.20 -0.04 2.12 1.83 1pnhA6 VAL 24 HG13 0.00 0.00 -0.06 -0.04 0.97 0.87 1pnhA6 VAL 24 HG23 0.00 -0.03 0.09 -0.04 0.95 0.97 1pnhA6 LYS 25 H 0.00 0.52 0.04 -0.55 8.42 8.42 1pnhA6 LYS 25 HA 0.00 0.16 0.92 -0.75 4.32 4.65 1pnhA6 LYS 25 HB2 0.00 -0.01 0.11 -0.04 1.87 1.93 1pnhA6 LYS 25 HB3 0.00 0.06 -0.01 -0.04 1.79 1.80 1pnhA6 LYS 25 HG2 0.00 0.07 0.09 -0.04 1.46 1.58 1pnhA6 LYS 25 HG3 0.00 -0.03 -0.24 -0.04 1.46 1.14 1pnhA6 LYS 25 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 1pnhA6 LYS 25 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1pnhA6 LYS 25 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1pnhA6 LYS 25 HE3 0.00 0.02 0.03 -0.04 2.99 3.01 1pnhA6 CYS 26 H 0.00 0.18 0.13 -0.55 8.50 8.27 1pnhA6 CYS 26 HA 0.00 0.23 1.09 -0.75 4.58 5.15 1pnhA6 CYS 26 HB2 0.00 -0.04 0.00 -0.04 2.97 2.90 1pnhA6 CYS 26 HB3 0.00 0.04 -0.11 -0.04 2.97 2.86 1pnhA6 GLU 27 H 0.00 0.59 0.40 -0.55 8.60 9.05 1pnhA6 GLU 27 HA 0.00 0.18 0.86 -0.75 4.29 4.58 1pnhA6 GLU 27 HB2 0.00 -0.02 -0.08 -0.04 2.09 1.95 1pnhA6 GLU 27 HB3 0.01 0.03 -0.12 -0.04 1.99 1.87 1pnhA6 GLU 27 HG2 0.00 0.08 -0.06 -0.04 2.34 2.33 1pnhA6 GLU 27 HG3 0.00 -0.02 -0.04 -0.04 2.34 2.25 1pnhA6 CYS 28 H 0.01 0.19 0.16 -0.55 8.50 8.31 1pnhA6 CYS 28 HA 0.01 0.24 1.04 -0.75 4.58 5.12 1pnhA6 CYS 28 HB2 0.01 -0.02 0.09 -0.04 2.97 3.01 1pnhA6 CYS 28 HB3 0.01 0.07 -0.05 -0.04 2.97 2.96 1pnhA6 VAL 29 H 0.02 0.86 0.36 -0.55 8.24 8.93 1pnhA6 VAL 29 HA 0.01 0.10 0.89 -0.75 4.13 4.38 1pnhA6 VAL 29 HB 0.02 0.00 0.02 -0.04 2.12 2.12 1pnhA6 VAL 29 HG13 0.01 0.04 -0.24 -0.04 0.97 0.74 1pnhA6 VAL 29 HG23 0.02 -0.00 -0.08 -0.04 0.95 0.85 1pnhA6 LYS 30 H 0.02 0.09 0.09 -0.55 8.42 8.07 1pnhA6 LYS 30 HA 0.04 0.10 0.61 -0.75 4.32 4.32 1pnhA6 LYS 30 HB2 0.02 0.01 0.10 -0.04 1.87 1.96 1pnhA6 LYS 30 HB3 0.04 -0.02 0.17 -0.04 1.79 1.94 1pnhA6 LYS 30 HG2 0.02 0.06 -0.03 -0.04 1.46 1.46 1pnhA6 LYS 30 HG3 0.02 -0.06 0.01 -0.04 1.46 1.39 1pnhA6 LYS 30 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 1pnhA6 LYS 30 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1pnhA6 LYS 30 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 1pnhA6 LYS 30 HE3 0.01 0.03 -0.02 -0.04 2.99 2.96 1pnhA6 HIS 31 H 0.09 0.15 0.05 -0.55 8.41 8.15 1pnhA6 HIS 31 HA 0.00 0.24 0.61 -0.75 4.63 4.73 1pnhA6 HIS 31 HB2 0.00 0.06 -0.21 -0.04 3.26 3.08 1pnhA6 HIS 31 HB3 0.00 0.02 0.03 -0.04 3.20 3.20 1pnhA6 HIS 31 HD2 0.00 -0.00 0.02 -0.04 6.97 6.94 1pnhA6 HIS 31 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70