============================================================================= 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 -17.769 -11.966 -15.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pnhA4 THR 1 H -0.00 0.00 0.07 -0.55 8.28 7.80 1pnhA4 THR 1 HA -0.00 -0.06 0.15 -0.75 4.39 3.72 1pnhA4 THR 1 HB -0.00 0.06 -0.01 -0.04 4.32 4.33 1pnhA4 THR 1 HG23 -0.00 0.01 0.09 -0.04 1.22 1.28 1pnhA4 VAL 2 H -0.00 0.06 0.11 -0.55 8.24 7.86 1pnhA4 VAL 2 HA -0.00 0.26 0.86 -0.75 4.13 4.49 1pnhA4 VAL 2 HB -0.00 0.05 0.13 -0.04 2.12 2.26 1pnhA4 VAL 2 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.89 1pnhA4 VAL 2 HG23 -0.00 -0.02 -0.03 -0.04 0.95 0.85 1pnhA4 CYS 3 H -0.00 0.21 0.13 -0.55 8.50 8.29 1pnhA4 CYS 3 HA -0.00 0.18 0.67 -0.75 4.58 4.66 1pnhA4 CYS 3 HB2 -0.00 0.01 -0.02 -0.04 2.97 2.91 1pnhA4 CYS 3 HB3 -0.00 0.08 -0.05 -0.04 2.97 2.96 1pnhA4 ASN 4 H -0.00 0.19 0.09 -0.55 8.53 8.26 1pnhA4 ASN 4 HA -0.00 0.10 0.45 -0.75 4.76 4.55 1pnhA4 ASN 4 HB2 -0.00 0.11 0.16 -0.04 2.88 3.10 1pnhA4 ASN 4 HB3 -0.00 -0.13 0.10 -0.04 2.79 2.72 1pnhA4 ASN 4 HD21 -0.00 0.05 0.01 -0.04 7.03 7.04 1pnhA4 ASN 4 HD22 -0.00 0.06 -0.00 -0.04 7.74 7.76 1pnhA4 LEU 5 H -0.00 0.26 0.27 -0.55 8.37 8.35 1pnhA4 LEU 5 HA -0.01 0.14 0.47 -0.75 4.35 4.20 1pnhA4 LEU 5 HB2 -0.00 0.17 0.17 -0.04 1.64 1.93 1pnhA4 LEU 5 HB3 -0.01 -0.05 0.24 -0.04 1.64 1.78 1pnhA4 LEU 5 HG -0.01 -0.08 0.04 -0.04 1.64 1.55 1pnhA4 LEU 5 HD13 -0.01 -0.01 0.07 -0.04 0.93 0.94 1pnhA4 LEU 5 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 1pnhA4 ARG 6 H -0.01 0.16 0.10 -0.55 8.46 8.16 1pnhA4 ARG 6 HA -0.01 0.09 0.32 -0.75 4.34 3.99 1pnhA4 ARG 6 HB2 -0.01 -0.05 0.11 -0.04 1.90 1.91 1pnhA4 ARG 6 HB3 -0.01 0.09 -0.06 -0.04 1.80 1.78 1pnhA4 ARG 6 HG2 -0.01 0.07 0.03 -0.04 1.67 1.72 1pnhA4 ARG 6 HG3 -0.02 -0.00 0.07 -0.04 1.67 1.68 1pnhA4 ARG 6 HD2 -0.01 0.05 0.04 -0.04 3.22 3.26 1pnhA4 ARG 6 HD3 -0.01 -0.10 0.09 -0.04 3.22 3.17 1pnhA4 ARG 7 H -0.01 -0.02 -0.53 -0.55 8.46 7.35 1pnhA4 ARG 7 HA -0.01 0.13 0.41 -0.75 4.34 4.12 1pnhA4 ARG 7 HB2 -0.00 -0.11 0.02 -0.04 1.90 1.76 1pnhA4 ARG 7 HB3 -0.00 0.09 -0.08 -0.04 1.80 1.77 1pnhA4 ARG 7 HG2 -0.00 0.02 -0.00 -0.04 1.67 1.64 1pnhA4 ARG 7 HG3 -0.00 0.01 -0.01 -0.04 1.67 1.62 1pnhA4 ARG 7 HD2 -0.00 0.00 -0.09 -0.04 3.22 3.09 1pnhA4 ARG 7 HD3 -0.00 0.04 -0.03 -0.04 3.22 3.18 1pnhA4 CYS 8 H -0.01 0.45 -0.19 -0.55 8.50 8.21 1pnhA4 CYS 8 HA -0.00 -0.02 0.41 -0.75 4.58 4.21 1pnhA4 CYS 8 HB2 -0.00 -0.09 0.08 -0.04 2.97 2.91 1pnhA4 CYS 8 HB3 -0.00 0.01 0.30 -0.04 2.97 3.24 1pnhA4 GLN 9 H -0.01 0.90 0.02 -0.55 8.47 8.83 1pnhA4 GLN 9 HA -0.01 -0.13 0.56 -0.75 4.36 4.03 1pnhA4 GLN 9 HB2 -0.02 -0.29 -0.08 -0.04 2.15 1.72 1pnhA4 GLN 9 HB3 -0.02 0.08 -0.05 -0.04 2.02 2.00 1pnhA4 GLN 9 HG2 -0.02 0.31 0.02 -0.04 2.40 2.67 1pnhA4 GLN 9 HG3 -0.02 -0.04 -0.36 -0.04 2.39 1.93 1pnhA4 GLN 9 HE21 -0.05 -0.08 -0.06 -0.04 6.97 6.75 1pnhA4 GLN 9 HE22 -0.06 0.01 -0.05 -0.04 7.69 7.55 1pnhA4 LEU 10 H -0.01 0.41 -0.33 -0.55 8.37 7.90 1pnhA4 LEU 10 HA -0.01 0.02 0.43 -0.75 4.35 4.04 1pnhA4 LEU 10 HB2 -0.01 0.03 0.23 -0.04 1.64 1.85 1pnhA4 LEU 10 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 1pnhA4 LEU 10 HG -0.01 0.11 0.10 -0.04 1.64 1.79 1pnhA4 LEU 10 HD13 -0.01 -0.05 -0.07 -0.04 0.93 0.75 1pnhA4 LEU 10 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.82 1pnhA4 SER 11 H -0.00 0.42 -0.38 -0.55 8.46 7.94 1pnhA4 SER 11 HA -0.00 0.03 0.43 -0.75 4.49 4.19 1pnhA4 SER 11 HB2 -0.00 0.11 0.25 -0.04 3.95 4.27 1pnhA4 SER 11 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 1pnhA4 CYS 12 H -0.00 0.48 -0.02 -0.55 8.50 8.41 1pnhA4 CYS 12 HA 0.00 -0.01 0.38 -0.75 4.58 4.19 1pnhA4 CYS 12 HB2 -0.00 -0.02 -0.16 -0.04 2.97 2.75 1pnhA4 CYS 12 HB3 0.00 0.18 -0.34 -0.04 2.97 2.77 1pnhA4 ARG 13 H -0.00 0.41 -0.32 -0.55 8.46 7.99 1pnhA4 ARG 13 HA 0.00 0.20 0.05 -0.75 4.34 3.84 1pnhA4 ARG 13 HB2 -0.01 0.02 0.13 -0.04 1.90 2.00 1pnhA4 ARG 13 HB3 -0.00 0.17 -0.03 -0.04 1.80 1.90 1pnhA4 ARG 13 HG2 -0.00 0.05 -0.02 -0.04 1.67 1.66 1pnhA4 ARG 13 HG3 -0.01 -0.10 -0.03 -0.04 1.67 1.49 1pnhA4 ARG 13 HD2 -0.00 0.01 -0.08 -0.04 3.22 3.10 1pnhA4 ARG 13 HD3 -0.00 0.02 -0.15 -0.04 3.22 3.05 1pnhA4 SER 14 H -0.00 0.38 -0.94 -0.55 8.46 7.35 1pnhA4 SER 14 HA 0.00 -0.02 0.32 -0.75 4.49 4.03 1pnhA4 SER 14 HB2 -0.00 0.27 0.18 -0.04 3.95 4.36 1pnhA4 SER 14 HB3 0.00 -0.06 0.06 -0.04 3.93 3.88 1pnhA4 LEU 15 H 0.00 0.73 0.01 -0.55 8.37 8.56 1pnhA4 LEU 15 HA 0.00 0.04 0.53 -0.75 4.35 4.17 1pnhA4 LEU 15 HB2 0.00 0.14 0.17 -0.04 1.64 1.91 1pnhA4 LEU 15 HB3 0.00 -0.11 0.02 -0.04 1.64 1.51 1pnhA4 LEU 15 HG 0.00 0.01 0.07 -0.04 1.64 1.68 1pnhA4 LEU 15 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1pnhA4 LEU 15 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1pnhA4 GLY 16 H 0.00 0.32 -0.51 -0.55 8.43 7.70 1pnhA4 GLY 16 HA2 0.01 0.07 0.33 -0.51 4.01 3.90 1pnhA4 GLY 16 HA3 0.01 0.09 0.82 -0.51 4.01 4.42 1pnhA4 LEU 17 H 0.01 0.08 -0.25 -0.55 8.37 7.66 1pnhA4 LEU 17 HA 0.02 0.01 0.62 -0.75 4.35 4.25 1pnhA4 LEU 17 HB2 0.02 -0.08 -0.32 -0.04 1.64 1.22 1pnhA4 LEU 17 HB3 0.01 -0.02 -0.09 -0.04 1.64 1.50 1pnhA4 LEU 17 HG 0.01 0.33 -0.19 -0.04 1.64 1.75 1pnhA4 LEU 17 HD13 0.01 -0.02 -0.41 -0.04 0.93 0.46 1pnhA4 LEU 17 HD23 0.01 -0.03 -0.18 -0.04 0.89 0.65 1pnhA4 LEU 18 H 0.02 0.28 0.32 -0.55 8.37 8.45 1pnhA4 LEU 18 HA -0.00 0.22 0.54 -0.75 4.35 4.35 1pnhA4 LEU 18 HB2 -0.02 -0.09 0.11 -0.04 1.64 1.59 1pnhA4 LEU 18 HB3 -0.01 0.00 0.10 -0.04 1.64 1.68 1pnhA4 LEU 18 HG 0.02 -0.00 -0.10 -0.04 1.64 1.51 1pnhA4 LEU 18 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1pnhA4 LEU 18 HD23 0.07 0.01 -0.29 -0.04 0.89 0.63 1pnhA4 GLY 19 H -0.01 0.08 0.10 -0.55 8.43 8.05 1pnhA4 GLY 19 HA2 0.00 0.24 0.49 -0.51 4.01 4.23 1pnhA4 GLY 19 HA3 -0.00 0.06 0.22 -0.51 4.01 3.78 1pnhA4 LYS 20 H 0.00 0.46 0.12 -0.55 8.42 8.45 1pnhA4 LYS 20 HA -0.01 0.04 0.44 -0.75 4.32 4.04 1pnhA4 LYS 20 HB2 0.00 0.12 0.09 -0.04 1.87 2.04 1pnhA4 LYS 20 HB3 0.00 -0.01 -0.03 -0.04 1.79 1.72 1pnhA4 LYS 20 HG2 -0.01 -0.04 -0.03 -0.04 1.46 1.34 1pnhA4 LYS 20 HG3 0.00 0.06 -0.02 -0.04 1.46 1.46 1pnhA4 LYS 20 HD2 -0.01 -0.10 0.05 -0.04 1.69 1.59 1pnhA4 LYS 20 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 1pnhA4 LYS 20 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.96 1pnhA4 LYS 20 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 1pnhA4 CYS 21 H -0.00 0.15 0.05 -0.55 8.50 8.15 1pnhA4 CYS 21 HA -0.00 0.28 0.83 -0.75 4.58 4.93 1pnhA4 CYS 21 HB2 -0.00 0.06 -0.24 -0.04 2.97 2.74 1pnhA4 CYS 21 HB3 -0.00 -0.09 0.05 -0.04 2.97 2.89 1pnhA4 ILE 22 H 0.00 0.56 0.05 -0.55 8.25 8.31 1pnhA4 ILE 22 HA 0.00 0.08 0.74 -0.75 4.18 4.25 1pnhA4 ILE 22 HB 0.00 0.08 0.07 -0.04 1.89 2.00 1pnhA4 ILE 22 HG12 0.00 0.03 -0.04 -0.04 1.49 1.45 1pnhA4 ILE 22 HG13 0.00 0.01 -0.00 -0.04 1.21 1.18 1pnhA4 ILE 22 HG23 0.00 0.00 -0.12 -0.04 0.93 0.77 1pnhA4 ILE 22 HD13 0.00 -0.04 -0.24 -0.04 0.88 0.56 1pnhA4 GLY 23 H 0.00 0.18 0.15 -0.55 8.43 8.22 1pnhA4 GLY 23 HA2 0.00 0.04 0.39 -0.51 4.01 3.93 1pnhA4 GLY 23 HA3 0.00 0.06 0.44 -0.51 4.01 4.00 1pnhA4 VAL 24 H 0.00 0.31 0.31 -0.55 8.24 8.31 1pnhA4 VAL 24 HA -0.00 0.05 0.57 -0.75 4.13 4.00 1pnhA4 VAL 24 HB -0.00 -0.02 -0.22 -0.04 2.12 1.83 1pnhA4 VAL 24 HG13 0.00 0.00 0.01 -0.04 0.97 0.94 1pnhA4 VAL 24 HG23 -0.00 0.00 0.09 -0.04 0.95 1.00 1pnhA4 LYS 25 H 0.00 0.51 -0.03 -0.55 8.42 8.35 1pnhA4 LYS 25 HA 0.00 0.11 0.80 -0.75 4.32 4.48 1pnhA4 LYS 25 HB2 0.00 -0.06 -0.02 -0.04 1.87 1.75 1pnhA4 LYS 25 HB3 0.00 0.09 -0.00 -0.04 1.79 1.84 1pnhA4 LYS 25 HG2 0.00 0.01 0.08 -0.04 1.46 1.51 1pnhA4 LYS 25 HG3 0.00 0.13 0.19 -0.04 1.46 1.73 1pnhA4 LYS 25 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1pnhA4 LYS 25 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 1pnhA4 LYS 25 HE2 0.00 0.19 -0.04 -0.04 2.99 3.09 1pnhA4 LYS 25 HE3 0.00 -0.10 -0.12 -0.04 2.99 2.73 1pnhA4 CYS 26 H 0.00 0.12 0.12 -0.55 8.50 8.19 1pnhA4 CYS 26 HA -0.00 0.19 0.65 -0.75 4.58 4.66 1pnhA4 CYS 26 HB2 0.00 -0.02 0.06 -0.04 2.97 2.97 1pnhA4 CYS 26 HB3 -0.00 0.01 -0.07 -0.04 2.97 2.88 1pnhA4 GLU 27 H 0.00 0.73 0.07 -0.55 8.60 8.86 1pnhA4 GLU 27 HA 0.00 0.16 0.83 -0.75 4.29 4.53 1pnhA4 GLU 27 HB2 0.00 -0.08 -0.11 -0.04 2.09 1.86 1pnhA4 GLU 27 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.88 1pnhA4 GLU 27 HG2 0.00 -0.00 -0.05 -0.04 2.34 2.26 1pnhA4 GLU 27 HG3 0.00 0.16 0.04 -0.04 2.34 2.50 1pnhA4 CYS 28 H 0.00 0.16 0.05 -0.55 8.50 8.17 1pnhA4 CYS 28 HA 0.01 0.30 0.79 -0.75 4.58 4.92 1pnhA4 CYS 28 HB2 0.00 -0.04 0.14 -0.04 2.97 3.03 1pnhA4 CYS 28 HB3 0.01 0.05 -0.01 -0.04 2.97 2.97 1pnhA4 VAL 29 H 0.01 0.55 0.21 -0.55 8.24 8.47 1pnhA4 VAL 29 HA 0.01 0.12 0.63 -0.75 4.13 4.14 1pnhA4 VAL 29 HB 0.02 0.03 0.07 -0.04 2.12 2.20 1pnhA4 VAL 29 HG13 0.01 0.04 -0.28 -0.04 0.97 0.69 1pnhA4 VAL 29 HG23 0.02 0.00 -0.17 -0.04 0.95 0.77 1pnhA4 LYS 30 H 0.02 0.18 0.16 -0.55 8.42 8.22 1pnhA4 LYS 30 HA 0.04 0.08 0.86 -0.75 4.32 4.55 1pnhA4 LYS 30 HB2 0.02 0.06 0.04 -0.04 1.87 1.94 1pnhA4 LYS 30 HB3 0.01 0.02 0.11 -0.04 1.79 1.90 1pnhA4 LYS 30 HG2 0.03 -0.19 0.03 -0.04 1.46 1.29 1pnhA4 LYS 30 HG3 0.01 0.06 -0.02 -0.04 1.46 1.47 1pnhA4 LYS 30 HD2 0.00 -0.01 -0.15 -0.04 1.69 1.50 1pnhA4 LYS 30 HD3 -0.01 -0.06 -0.52 -0.04 1.68 1.04 1pnhA4 LYS 30 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.88 1pnhA4 LYS 30 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.89 1pnhA4 HIS 31 H 0.11 0.16 0.10 -0.55 8.41 8.22 1pnhA4 HIS 31 HA 0.00 0.25 0.68 -0.75 4.63 4.80 1pnhA4 HIS 31 HB2 0.00 0.05 -0.13 -0.04 3.26 3.14 1pnhA4 HIS 31 HB3 0.00 0.01 0.01 -0.04 3.20 3.17 1pnhA4 HIS 31 HD2 0.00 0.00 0.00 -0.04 6.97 6.93 1pnhA4 HIS 31 HE1 0.00 0.01 0.01 -0.04 7.75 7.73