============================================================================= 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 33 0.900 69.771 132.775-169.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qox41 MET 1 HA 0.01 0.01 0.26 -0.75 4.52 4.04 2qox41 MET 1 HB2 0.01 0.25 -0.15 -0.04 2.15 2.22 2qox41 MET 1 HB3 0.01 -0.11 -0.02 -0.04 2.03 1.87 2qox41 MET 1 HG2 0.01 -0.08 -0.01 -0.04 2.63 2.50 2qox41 MET 1 HG3 0.01 0.11 -0.26 -0.04 2.56 2.38 2qox41 MET 1 HE3 0.01 -0.02 -0.35 -0.04 2.10 1.69 2qox41 LYS 2 H 0.01 0.24 0.18 -0.55 8.42 8.31 2qox41 LYS 2 HA 0.01 -0.02 0.44 -0.75 4.32 4.00 2qox41 LYS 2 HB2 0.01 0.02 0.13 -0.04 1.87 1.99 2qox41 LYS 2 HB3 0.01 0.10 -0.00 -0.04 1.79 1.86 2qox41 LYS 2 HG2 0.01 0.04 -0.01 -0.04 1.46 1.45 2qox41 LYS 2 HG3 0.00 -0.17 0.02 -0.04 1.46 1.27 2qox41 LYS 2 HD2 0.01 0.04 0.05 -0.04 1.69 1.75 2qox41 LYS 2 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 2qox41 LYS 2 HE2 0.00 -0.13 0.09 -0.04 2.99 2.91 2qox41 LYS 2 HE3 0.00 0.01 0.03 -0.04 2.99 3.00 2qox41 VAL 3 H 0.00 -0.03 0.14 -0.55 8.24 7.81 2qox41 VAL 3 HA 0.00 0.18 0.85 -0.75 4.13 4.41 2qox41 VAL 3 HB 0.00 0.02 -0.01 -0.04 2.12 2.09 2qox41 VAL 3 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 2qox41 VAL 3 HG23 0.00 -0.11 0.15 -0.04 0.95 0.95 2qox41 ARG 4 H 0.00 -0.05 0.10 -0.55 8.46 7.96 2qox41 ARG 4 HA -0.00 -0.12 0.42 -0.75 4.34 3.89 2qox41 ARG 4 HB2 -0.00 0.39 -0.04 -0.04 1.90 2.20 2qox41 ARG 4 HB3 -0.00 -0.06 0.06 -0.04 1.80 1.75 2qox41 ARG 4 HG2 -0.00 -0.09 0.01 -0.04 1.67 1.55 2qox41 ARG 4 HG3 0.00 -0.17 -0.36 -0.04 1.67 1.11 2qox41 ARG 4 HD2 -0.00 0.27 -0.01 -0.04 3.22 3.44 2qox41 ARG 4 HD3 -0.00 -0.06 0.01 -0.04 3.22 3.13 2qox41 ALA 5 H -0.00 0.05 0.12 -0.55 8.40 8.03 2qox41 ALA 5 HA -0.00 0.06 0.33 -0.75 4.34 3.98 2qox41 ALA 5 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.43 2qox41 SER 6 H -0.00 -0.03 -0.32 -0.55 8.46 7.57 2qox41 SER 6 HA -0.00 0.14 0.88 -0.75 4.49 4.75 2qox41 SER 6 HB2 -0.01 -0.05 0.10 -0.04 3.95 3.96 2qox41 SER 6 HB3 -0.01 0.03 -0.06 -0.04 3.93 3.85 2qox41 VAL 7 H -0.00 0.08 0.06 -0.55 8.24 7.83 2qox41 VAL 7 HA -0.01 0.17 0.62 -0.75 4.13 4.17 2qox41 VAL 7 HB -0.00 0.34 -0.10 -0.04 2.12 2.32 2qox41 VAL 7 HG13 -0.00 -0.15 0.09 -0.04 0.97 0.86 2qox41 VAL 7 HG23 -0.00 -0.01 -0.24 -0.04 0.95 0.65 2qox41 LYS 8 H -0.01 0.03 0.05 -0.55 8.42 7.93 2qox41 LYS 8 HA -0.01 -0.06 0.33 -0.75 4.32 3.83 2qox41 LYS 8 HB2 -0.01 -0.09 -0.18 -0.04 1.87 1.54 2qox41 LYS 8 HB3 -0.02 0.32 -0.11 -0.04 1.79 1.94 2qox41 LYS 8 HG2 -0.02 -0.06 0.08 -0.04 1.46 1.42 2qox41 LYS 8 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.40 2qox41 LYS 8 HD2 -0.02 -0.07 -0.04 -0.04 1.69 1.53 2qox41 LYS 8 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 2qox41 LYS 8 HE2 -0.03 0.18 -0.07 -0.04 2.99 3.04 2qox41 LYS 8 HE3 -0.03 0.04 -0.07 -0.04 2.99 2.89 2qox41 LYS 9 H -0.02 0.03 0.08 -0.55 8.42 7.95 2qox41 LYS 9 HA -0.03 0.05 0.36 -0.75 4.32 3.95 2qox41 LYS 9 HB2 -0.03 -0.27 0.18 -0.04 1.87 1.71 2qox41 LYS 9 HB3 -0.01 0.11 0.06 -0.04 1.79 1.90 2qox41 LYS 9 HG2 -0.02 0.06 0.02 -0.04 1.46 1.49 2qox41 LYS 9 HG3 -0.02 -0.04 0.08 -0.04 1.46 1.44 2qox41 LYS 9 HD2 -0.02 0.00 -0.09 -0.04 1.69 1.54 2qox41 LYS 9 HD3 -0.04 0.05 -0.41 -0.04 1.68 1.24 2qox41 LYS 9 HE2 -0.05 -0.25 -0.14 -0.04 2.99 2.51 2qox41 LYS 9 HE3 -0.02 0.09 -0.04 -0.04 2.99 2.97 2qox41 LEU 10 H -0.10 -0.29 0.21 -0.55 8.37 7.64 2qox41 LEU 10 HA -0.16 0.21 0.62 -0.75 4.35 4.28 2qox41 LEU 10 HB2 -0.67 -0.14 -0.03 -0.04 1.64 0.76 2qox41 LEU 10 HB3 -0.70 -0.05 0.07 -0.04 1.64 0.92 2qox41 LEU 10 HG -0.14 0.24 -0.41 -0.04 1.64 1.30 2qox41 LEU 10 HD13 -0.12 -0.03 -0.01 -0.04 0.93 0.73 2qox41 LEU 10 HD23 -0.11 0.01 0.10 -0.04 0.89 0.85 2qox41 CYS 11 H -0.07 -0.13 0.16 -0.55 8.50 7.92 2qox41 CYS 11 HA -0.01 0.25 0.55 -0.75 4.58 4.62 2qox41 CYS 11 HB2 0.11 -0.00 0.25 -0.04 2.97 3.28 2qox41 CYS 11 HB3 0.20 0.23 -0.09 -0.04 2.97 3.27 2qox41 ARG 12 H 0.05 0.11 0.20 -0.55 8.46 8.27 2qox41 ARG 12 HA 0.01 0.31 0.94 -0.75 4.34 4.85 2qox41 ARG 12 HB2 0.01 0.07 0.13 -0.04 1.90 2.08 2qox41 ARG 12 HB3 0.02 0.02 0.02 -0.04 1.80 1.81 2qox41 ARG 12 HG2 0.03 -0.06 0.03 -0.04 1.67 1.63 2qox41 ARG 12 HG3 0.02 0.02 -0.33 -0.04 1.67 1.35 2qox41 ARG 12 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 2qox41 ARG 12 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 2qox41 ASN 13 H 0.07 -0.10 0.10 -0.55 8.53 8.05 2qox41 ASN 13 HA 0.03 0.31 0.77 -0.75 4.76 5.11 2qox41 ASN 13 HB2 0.06 -0.12 0.03 -0.04 2.88 2.81 2qox41 ASN 13 HB3 0.02 0.01 0.11 -0.04 2.79 2.90 2qox41 ASN 13 HD21 0.04 0.13 0.02 -0.04 7.03 7.18 2qox41 ASN 13 HD22 0.09 -0.10 0.12 -0.04 7.74 7.80 2qox41 CYS 14 H 0.06 -0.13 -0.16 -0.55 8.50 7.72 2qox41 CYS 14 HA 0.05 0.07 0.23 -0.75 4.58 4.19 2qox41 CYS 14 HB2 0.01 0.07 0.07 -0.04 2.97 3.08 2qox41 CYS 14 HB3 0.01 0.14 -0.09 -0.04 2.97 3.00 2qox41 LYS 15 H 0.02 0.82 0.49 -0.55 8.42 9.20 2qox41 LYS 15 HA 0.01 0.12 0.46 -0.75 4.32 4.15 2qox41 LYS 15 HB2 0.01 0.04 0.18 -0.04 1.87 2.07 2qox41 LYS 15 HB3 0.01 -0.24 0.23 -0.04 1.79 1.76 2qox41 LYS 15 HG2 0.01 -0.08 -0.14 -0.04 1.46 1.20 2qox41 LYS 15 HG3 0.01 0.11 -0.38 -0.04 1.46 1.16 2qox41 LYS 15 HD2 0.01 0.05 0.02 -0.04 1.69 1.72 2qox41 LYS 15 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 2qox41 LYS 15 HE2 0.00 0.05 -0.06 -0.04 2.99 2.94 2qox41 LYS 15 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2qox41 ILE 16 H 0.01 -0.34 0.13 -0.55 8.25 7.51 2qox41 ILE 16 HA 0.01 0.10 0.52 -0.75 4.18 4.05 2qox41 ILE 16 HB 0.00 0.23 0.53 -0.04 1.89 2.61 2qox41 ILE 16 HG12 -0.00 -0.04 -0.21 -0.04 1.49 1.19 2qox41 ILE 16 HG13 0.00 -0.11 -0.98 -0.04 1.21 0.08 2qox41 ILE 16 HG23 0.00 -0.00 -0.03 -0.04 0.93 0.86 2qox41 ILE 16 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.77 2qox41 VAL 17 H 0.01 -0.11 -0.13 -0.55 8.24 7.45 2qox41 VAL 17 HA 0.00 0.18 0.58 -0.75 4.13 4.14 2qox41 VAL 17 HB 0.01 -0.03 -0.09 -0.04 2.12 1.96 2qox41 VAL 17 HG13 0.00 0.00 -0.10 -0.04 0.97 0.83 2qox41 VAL 17 HG23 0.01 -0.03 -0.09 -0.04 0.95 0.80 2qox41 LYS 18 H 0.00 0.14 -0.03 -0.55 8.42 7.99 2qox41 LYS 18 HA 0.00 0.24 0.82 -0.75 4.32 4.63 2qox41 LYS 18 HB2 0.00 0.07 -0.15 -0.04 1.87 1.75 2qox41 LYS 18 HB3 0.00 -0.03 0.11 -0.04 1.79 1.83 2qox41 LYS 18 HG2 0.00 -0.00 -0.26 -0.04 1.46 1.15 2qox41 LYS 18 HG3 0.00 0.01 -0.21 -0.04 1.46 1.22 2qox41 LYS 18 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 2qox41 LYS 18 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 2qox41 LYS 18 HE2 0.00 0.02 -0.06 -0.04 2.99 2.90 2qox41 LYS 18 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2qox41 ARG 19 H 0.00 0.22 -0.07 -0.55 8.46 8.06 2qox41 ARG 19 HA 0.00 0.12 0.61 -0.75 4.34 4.33 2qox41 ARG 19 HB2 0.00 0.01 0.06 -0.04 1.90 1.93 2qox41 ARG 19 HB3 0.00 0.01 0.02 -0.04 1.80 1.79 2qox41 ARG 19 HG2 0.00 0.04 -0.04 -0.04 1.67 1.63 2qox41 ARG 19 HG3 0.00 -0.10 -0.13 -0.04 1.67 1.41 2qox41 ARG 19 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 2qox41 ARG 19 HD3 0.00 0.02 -0.03 -0.04 3.22 3.18 2qox41 ASP 20 H 0.00 0.15 0.11 -0.55 8.40 8.11 2qox41 ASP 20 HA 0.00 0.05 0.38 -0.75 4.63 4.31 2qox41 ASP 20 HB2 0.00 -0.01 -0.05 -0.04 2.71 2.61 2qox41 ASP 20 HB3 0.00 0.03 0.11 -0.04 2.70 2.81 2qox41 GLY 21 H 0.00 -0.11 0.44 -0.55 8.43 8.21 2qox41 GLY 21 HA2 0.00 0.20 0.69 -0.51 4.01 4.39 2qox41 GLY 21 HA3 0.00 -0.02 0.28 -0.51 4.01 3.76 2qox41 VAL 22 H 0.00 -0.04 0.27 -0.55 8.24 7.92 2qox41 VAL 22 HA 0.00 -0.02 0.55 -0.75 4.13 3.91 2qox41 VAL 22 HB 0.00 -0.13 0.12 -0.04 2.12 2.08 2qox41 VAL 22 HG13 0.00 0.02 0.09 -0.04 0.97 1.04 2qox41 VAL 22 HG23 0.00 -0.02 0.20 -0.04 0.95 1.09 2qox41 ILE 23 H 0.00 0.05 0.27 -0.55 8.25 8.02 2qox41 ILE 23 HA 0.00 0.12 0.53 -0.75 4.18 4.07 2qox41 ILE 23 HB 0.00 -0.19 0.25 -0.04 1.89 1.91 2qox41 ILE 23 HG12 0.00 0.04 -0.01 -0.04 1.49 1.48 2qox41 ILE 23 HG13 0.00 0.06 0.19 -0.04 1.21 1.42 2qox41 ILE 23 HG23 0.00 0.03 0.01 -0.04 0.93 0.93 2qox41 ILE 23 HD13 -0.00 0.00 0.06 -0.04 0.88 0.90 2qox41 ARG 24 H 0.00 0.52 0.06 -0.55 8.46 8.49 2qox41 ARG 24 HA 0.00 0.07 0.22 -0.75 4.34 3.88 2qox41 ARG 24 HB2 0.01 -0.13 -0.02 -0.04 1.90 1.71 2qox41 ARG 24 HB3 0.01 0.20 0.27 -0.04 1.80 2.24 2qox41 ARG 24 HG2 0.00 -0.17 0.07 -0.04 1.67 1.53 2qox41 ARG 24 HG3 0.00 0.49 0.18 -0.04 1.67 2.30 2qox41 ARG 24 HD2 0.00 -0.12 -0.03 -0.04 3.22 3.04 2qox41 ARG 24 HD3 0.01 0.04 -0.02 -0.04 3.22 3.20 2qox41 VAL 25 H 0.01 0.64 0.26 -0.55 8.24 8.60 2qox41 VAL 25 HA 0.01 -0.22 0.77 -0.75 4.13 3.94 2qox41 VAL 25 HB 0.01 0.16 -0.05 -0.04 2.12 2.20 2qox41 VAL 25 HG13 0.01 -0.03 -0.33 -0.04 0.97 0.58 2qox41 VAL 25 HG23 0.00 0.04 -0.30 -0.04 0.95 0.65 2qox41 ILE 26 H 0.02 -0.14 0.23 -0.55 8.25 7.81 2qox41 ILE 26 HA 0.03 0.31 1.01 -0.75 4.18 4.77 2qox41 ILE 26 HB 0.01 -0.03 0.02 -0.04 1.89 1.85 2qox41 ILE 26 HG12 0.01 -0.21 -0.16 -0.04 1.49 1.09 2qox41 ILE 26 HG13 0.01 0.05 -0.08 -0.04 1.21 1.15 2qox41 ILE 26 HG23 0.01 0.03 -0.08 -0.04 0.93 0.85 2qox41 ILE 26 HD13 0.01 0.13 -0.26 -0.04 0.88 0.72 2qox41 CYS 27 H 0.04 0.34 0.04 -0.55 8.50 8.37 2qox41 CYS 27 HA 0.04 0.22 0.80 -0.75 4.58 4.89 2qox41 CYS 27 HB2 0.17 -0.00 -0.16 -0.04 2.97 2.93 2qox41 CYS 27 HB3 0.08 0.28 0.09 -0.04 2.97 3.38 2qox41 SER 28 H 0.01 0.28 0.04 -0.55 8.46 8.24 2qox41 SER 28 HA -0.01 0.13 0.34 -0.75 4.49 4.20 2qox41 SER 28 HB2 -0.00 0.05 0.09 -0.04 3.95 4.04 2qox41 SER 28 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 2qox41 ALA 29 H -0.02 -0.15 -0.59 -0.55 8.40 7.09 2qox41 ALA 29 HA -0.04 0.20 0.67 -0.75 4.34 4.42 2qox41 ALA 29 HB3 -0.05 -0.04 0.05 -0.04 1.41 1.33 2qox41 GLU 30 H -0.26 -0.01 0.02 -0.55 8.60 7.80 2qox41 GLU 30 HA -0.14 0.34 0.99 -0.75 4.29 4.72 2qox41 GLU 30 HB2 -0.94 -0.06 0.09 -0.04 2.09 1.14 2qox41 GLU 30 HB3 -0.37 -0.09 -0.01 -0.04 1.99 1.47 2qox41 GLU 30 HG2 -0.16 0.02 -0.18 -0.04 2.34 1.97 2qox41 GLU 30 HG3 -0.18 0.02 -0.02 -0.04 2.34 2.11 2qox41 PRO 31 HA -0.02 0.10 0.48 -0.51 4.44 4.50 2qox41 PRO 31 HB2 -0.02 0.02 0.07 -0.04 2.28 2.31 2qox41 PRO 31 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2qox41 PRO 31 HG2 -0.02 0.06 0.09 -0.04 2.03 2.11 2qox41 PRO 31 HG3 -0.03 0.09 0.03 -0.04 2.03 2.08 2qox41 PRO 31 HD2 -0.06 0.06 0.24 -0.04 3.68 3.88 2qox41 PRO 31 HD3 -0.07 0.32 0.25 -0.04 3.65 4.11 2qox41 LYS 32 H -0.03 0.10 -0.10 -0.55 8.42 7.83 2qox41 LYS 32 HA 0.03 0.12 0.35 -0.75 4.32 4.07 2qox41 LYS 32 HB2 0.07 -0.04 -0.04 -0.04 1.87 1.82 2qox41 LYS 32 HB3 0.05 0.06 0.03 -0.04 1.79 1.90 2qox41 LYS 32 HG2 0.01 0.05 0.05 -0.04 1.46 1.52 2qox41 LYS 32 HG3 -0.02 -0.07 0.08 -0.04 1.46 1.41 2qox41 LYS 32 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 2qox41 LYS 32 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 2qox41 LYS 32 HE2 0.03 0.03 0.01 -0.04 2.99 3.01 2qox41 LYS 32 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2qox41 HIS 33 H 0.05 0.10 -0.57 -0.55 8.41 7.44 2qox41 HIS 33 HA 0.00 0.09 0.31 -0.75 4.63 4.28 2qox41 HIS 33 HB2 0.00 0.19 0.07 -0.04 3.26 3.48 2qox41 HIS 33 HB3 0.00 -0.08 -0.07 -0.04 3.20 3.00 2qox41 HIS 33 HD2 0.00 0.03 -0.16 -0.04 6.97 6.79 2qox41 HIS 33 HE1 0.00 -0.05 -0.08 -0.04 7.75 7.57 2qox41 LYS 34 H 0.07 0.44 -0.29 -0.55 8.42 8.08 2qox41 LYS 34 HA 0.04 0.07 0.58 -0.75 4.32 4.25 2qox41 LYS 34 HB2 0.02 -0.23 0.23 -0.04 1.87 1.85 2qox41 LYS 34 HB3 0.02 0.26 0.30 -0.04 1.79 2.33 2qox41 LYS 34 HG2 0.02 0.02 -0.18 -0.04 1.46 1.28 2qox41 LYS 34 HG3 0.02 0.07 0.02 -0.04 1.46 1.52 2qox41 LYS 34 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2qox41 LYS 34 HD3 0.01 -0.11 0.03 -0.04 1.68 1.58 2qox41 LYS 34 HE2 0.01 0.04 0.08 -0.04 2.99 3.08 2qox41 LYS 34 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 2qox41 GLN 35 H 0.02 0.29 0.43 -0.55 8.47 8.67 2qox41 GLN 35 HA 0.01 0.16 0.82 -0.75 4.36 4.60 2qox41 GLN 35 HB2 0.01 0.03 -0.02 -0.04 2.15 2.13 2qox41 GLN 35 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.96 2qox41 GLN 35 HG2 0.01 -0.09 -0.10 -0.04 2.40 2.18 2qox41 GLN 35 HG3 0.03 0.06 -0.39 -0.04 2.39 2.04 2qox41 GLN 35 HE21 -0.00 -0.04 -0.09 -0.04 6.97 6.79 2qox41 GLN 35 HE22 0.02 0.04 0.17 -0.04 7.69 7.88 2qox41 ARG 36 H 0.01 0.65 0.31 -0.55 8.46 8.87 2qox41 ARG 36 HA 0.01 -0.02 0.84 -0.75 4.34 4.42 2qox41 ARG 36 HB2 0.01 0.03 -0.16 -0.04 1.90 1.74 2qox41 ARG 36 HB3 0.00 0.06 -0.02 -0.04 1.80 1.81 2qox41 ARG 36 HG2 0.00 -0.55 0.16 -0.04 1.67 1.24 2qox41 ARG 36 HG3 0.00 0.01 0.06 -0.04 1.67 1.71 2qox41 ARG 36 HD2 0.00 -0.09 0.05 -0.04 3.22 3.14 2qox41 ARG 36 HD3 0.00 0.04 -0.00 -0.04 3.22 3.22 2qox41 GLN 37 H 0.00 -0.05 -0.01 -0.55 8.47 7.87 2qox41 GLN 37 HA 0.00 -0.22 0.36 -0.75 4.36 3.75 2qox41 GLN 37 HB2 0.00 -0.09 -0.03 -0.04 2.15 1.99 2qox41 GLN 37 HB3 0.00 0.19 -0.31 -0.04 2.02 1.86 2qox41 GLN 37 HG2 0.00 -0.08 -0.17 -0.04 2.40 2.11 2qox41 GLN 37 HG3 0.00 -0.08 -0.11 -0.04 2.39 2.16 2qox41 GLN 37 HE21 0.00 -0.23 -1.34 -0.04 6.97 5.35 2qox41 GLN 37 HE22 0.00 -0.16 -0.31 -0.04 7.69 7.17 2qox41 GLY 38 H 0.00 -0.14 0.04 -0.55 8.43 7.78 2qox41 GLY 38 HA2 -0.00 0.39 0.63 -0.51 4.01 4.51 2qox41 GLY 38 HA3 -0.00 0.15 0.16 -0.51 4.01 3.82