============================================================================= 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 0.900 142.499 -63.469 -55.722 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qba41 MET 1 HA 0.01 0.18 0.29 -0.75 4.52 4.25 2qba41 MET 1 HB2 0.01 -0.09 0.02 -0.04 2.15 2.04 2qba41 MET 1 HB3 0.01 -0.12 0.01 -0.04 2.03 1.89 2qba41 MET 1 HG2 0.01 0.19 -0.52 -0.04 2.63 2.27 2qba41 MET 1 HG3 0.01 0.08 -0.29 -0.04 2.56 2.32 2qba41 MET 1 HE3 0.01 -0.02 -0.06 -0.04 2.10 1.99 2qba41 LYS 2 H 0.02 0.42 0.17 -0.55 8.42 8.47 2qba41 LYS 2 HA 0.01 0.00 0.57 -0.75 4.32 4.14 2qba41 LYS 2 HB2 0.02 0.00 0.04 -0.04 1.87 1.89 2qba41 LYS 2 HB3 0.02 0.10 0.02 -0.04 1.79 1.89 2qba41 LYS 2 HG2 0.01 -0.01 -0.41 -0.04 1.46 1.01 2qba41 LYS 2 HG3 0.01 -0.11 0.01 -0.04 1.46 1.32 2qba41 LYS 2 HD2 0.01 0.12 -0.06 -0.04 1.69 1.72 2qba41 LYS 2 HD3 0.00 0.01 -0.11 -0.04 1.68 1.54 2qba41 LYS 2 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2qba41 LYS 2 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 2qba41 VAL 3 H 0.01 0.02 0.15 -0.55 8.24 7.86 2qba41 VAL 3 HA 0.01 0.12 0.85 -0.75 4.13 4.35 2qba41 VAL 3 HB 0.00 0.07 0.03 -0.04 2.12 2.19 2qba41 VAL 3 HG13 0.00 0.02 -0.04 -0.04 0.97 0.91 2qba41 VAL 3 HG23 0.00 -0.10 0.16 -0.04 0.95 0.97 2qba41 ARG 4 H 0.00 -0.02 0.11 -0.55 8.46 8.01 2qba41 ARG 4 HA 0.00 -0.03 0.34 -0.75 4.34 3.90 2qba41 ARG 4 HB2 0.00 0.27 -0.39 -0.04 1.90 1.75 2qba41 ARG 4 HB3 0.00 -0.26 0.03 -0.04 1.80 1.53 2qba41 ARG 4 HG2 0.00 -0.05 0.05 -0.04 1.67 1.62 2qba41 ARG 4 HG3 0.00 -0.00 -0.15 -0.04 1.67 1.49 2qba41 ARG 4 HD2 -0.00 -0.08 0.01 -0.04 3.22 3.10 2qba41 ARG 4 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 2qba41 ALA 5 H 0.00 0.04 0.16 -0.55 8.40 8.05 2qba41 ALA 5 HA 0.00 0.22 0.78 -0.75 4.34 4.58 2qba41 ALA 5 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 2qba41 SER 6 H -0.00 -0.04 -0.01 -0.55 8.46 7.87 2qba41 SER 6 HA -0.00 0.24 0.86 -0.75 4.49 4.83 2qba41 SER 6 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.03 2qba41 SER 6 HB3 -0.00 0.04 0.09 -0.04 3.93 4.01 2qba41 VAL 7 H -0.00 0.23 -0.23 -0.55 8.24 7.69 2qba41 VAL 7 HA 0.00 0.02 0.29 -0.75 4.13 3.68 2qba41 VAL 7 HB 0.00 0.51 -0.01 -0.04 2.12 2.58 2qba41 VAL 7 HG13 0.00 -0.18 -0.04 -0.04 0.97 0.71 2qba41 VAL 7 HG23 0.00 -0.05 -0.31 -0.04 0.95 0.55 2qba41 LYS 8 H -0.00 0.01 -0.13 -0.55 8.42 7.74 2qba41 LYS 8 HA -0.01 -0.11 0.31 -0.75 4.32 3.75 2qba41 LYS 8 HB2 -0.01 -0.11 -0.14 -0.04 1.87 1.57 2qba41 LYS 8 HB3 -0.01 0.35 -0.25 -0.04 1.79 1.84 2qba41 LYS 8 HG2 -0.03 0.29 -0.24 -0.04 1.46 1.45 2qba41 LYS 8 HG3 -0.02 -0.15 -0.00 -0.04 1.46 1.25 2qba41 LYS 8 HD2 -0.02 -0.07 -0.05 -0.04 1.69 1.51 2qba41 LYS 8 HD3 -0.01 -0.08 -0.04 -0.04 1.68 1.51 2qba41 LYS 8 HE2 -0.02 0.18 -0.01 -0.04 2.99 3.11 2qba41 LYS 8 HE3 -0.03 0.08 -0.00 -0.04 2.99 3.00 2qba41 LYS 9 H -0.01 0.03 0.03 -0.55 8.42 7.91 2qba41 LYS 9 HA -0.01 -0.02 0.24 -0.75 4.32 3.77 2qba41 LYS 9 HB2 -0.02 -0.16 0.06 -0.04 1.87 1.71 2qba41 LYS 9 HB3 -0.01 0.03 -0.07 -0.04 1.79 1.70 2qba41 LYS 9 HG2 -0.01 0.06 -0.02 -0.04 1.46 1.44 2qba41 LYS 9 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 2qba41 LYS 9 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 2qba41 LYS 9 HD3 -0.03 -0.07 -0.19 -0.04 1.68 1.36 2qba41 LYS 9 HE2 -0.04 -0.07 -0.23 -0.04 2.99 2.60 2qba41 LYS 9 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.84 2qba41 LEU 10 H -0.07 -0.01 -0.05 -0.55 8.37 7.70 2qba41 LEU 10 HA -0.13 0.20 0.60 -0.75 4.35 4.27 2qba41 LEU 10 HB2 -0.47 -0.19 0.02 -0.04 1.64 0.96 2qba41 LEU 10 HB3 -0.62 -0.06 0.04 -0.04 1.64 0.96 2qba41 LEU 10 HG -0.12 0.29 -0.25 -0.04 1.64 1.53 2qba41 LEU 10 HD13 -0.16 -0.05 -0.02 -0.04 0.93 0.66 2qba41 LEU 10 HD23 -0.11 0.00 0.10 -0.04 0.89 0.85 2qba41 CYS 11 H -0.30 0.01 0.06 -0.55 8.50 7.73 2qba41 CYS 11 HA -0.04 0.23 0.55 -0.75 4.58 4.56 2qba41 CYS 11 HB2 0.09 0.01 0.24 -0.04 2.97 3.27 2qba41 CYS 11 HB3 0.18 0.10 0.13 -0.04 2.97 3.33 2qba41 ARG 12 H 0.05 0.03 0.20 -0.55 8.46 8.19 2qba41 ARG 12 HA 0.01 0.33 0.93 -0.75 4.34 4.86 2qba41 ARG 12 HB2 0.01 0.09 0.09 -0.04 1.90 2.05 2qba41 ARG 12 HB3 0.02 -0.03 0.07 -0.04 1.80 1.81 2qba41 ARG 12 HG2 0.02 -0.07 -0.09 -0.04 1.67 1.50 2qba41 ARG 12 HG3 0.02 0.04 -0.37 -0.04 1.67 1.31 2qba41 ARG 12 HD2 0.01 0.04 0.00 -0.04 3.22 3.23 2qba41 ARG 12 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 2qba41 ASN 13 H 0.07 -0.07 0.10 -0.55 8.53 8.08 2qba41 ASN 13 HA 0.03 0.28 0.61 -0.75 4.76 4.92 2qba41 ASN 13 HB2 0.06 -0.12 0.09 -0.04 2.88 2.87 2qba41 ASN 13 HB3 0.03 -0.12 0.19 -0.04 2.79 2.85 2qba41 ASN 13 HD21 0.01 0.08 -0.06 -0.04 7.03 7.02 2qba41 ASN 13 HD22 0.01 -0.03 -0.14 -0.04 7.74 7.54 2qba41 CYS 14 H 0.04 0.08 -0.75 -0.55 8.50 7.32 2qba41 CYS 14 HA 0.05 0.19 0.58 -0.75 4.58 4.64 2qba41 CYS 14 HB2 0.00 0.14 -0.03 -0.04 2.97 3.05 2qba41 CYS 14 HB3 0.02 0.08 -0.09 -0.04 2.97 2.94 2qba41 LYS 15 H 0.02 0.22 0.26 -0.55 8.42 8.36 2qba41 LYS 15 HA 0.01 0.25 0.89 -0.75 4.32 4.72 2qba41 LYS 15 HB2 0.01 0.02 -0.03 -0.04 1.87 1.83 2qba41 LYS 15 HB3 0.01 -0.09 0.10 -0.04 1.79 1.77 2qba41 LYS 15 HG2 0.01 -0.06 -0.11 -0.04 1.46 1.26 2qba41 LYS 15 HG3 0.01 0.13 -0.50 -0.04 1.46 1.06 2qba41 LYS 15 HD2 0.01 0.05 0.12 -0.04 1.69 1.82 2qba41 LYS 15 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.59 2qba41 LYS 15 HE2 0.00 0.13 -0.02 -0.04 2.99 3.07 2qba41 LYS 15 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 2qba41 ILE 16 H 0.01 -0.22 0.14 -0.55 8.25 7.63 2qba41 ILE 16 HA 0.01 0.15 0.58 -0.75 4.18 4.16 2qba41 ILE 16 HB 0.00 0.35 0.59 -0.04 1.89 2.79 2qba41 ILE 16 HG12 0.00 0.04 -0.16 -0.04 1.49 1.33 2qba41 ILE 16 HG13 0.00 -0.18 -0.62 -0.04 1.21 0.37 2qba41 ILE 16 HG23 0.00 0.04 -0.06 -0.04 0.93 0.88 2qba41 ILE 16 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.74 2qba41 VAL 17 H 0.01 -0.00 -0.10 -0.55 8.24 7.59 2qba41 VAL 17 HA 0.00 0.23 0.62 -0.75 4.13 4.23 2qba41 VAL 17 HB 0.01 -0.02 0.06 -0.04 2.12 2.12 2qba41 VAL 17 HG13 0.00 -0.09 0.03 -0.04 0.97 0.87 2qba41 VAL 17 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.84 2qba41 LYS 18 H 0.00 0.07 -0.00 -0.55 8.42 7.94 2qba41 LYS 18 HA 0.00 0.23 0.17 -0.75 4.32 3.97 2qba41 LYS 18 HB2 0.00 0.27 -0.31 -0.04 1.87 1.79 2qba41 LYS 18 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.71 2qba41 LYS 18 HG2 0.00 -0.12 -0.10 -0.04 1.46 1.21 2qba41 LYS 18 HG3 0.00 -0.02 -0.32 -0.04 1.46 1.08 2qba41 LYS 18 HD2 0.00 0.07 -0.06 -0.04 1.69 1.66 2qba41 LYS 18 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 2qba41 LYS 18 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 2qba41 LYS 18 HE3 0.00 0.03 -0.08 -0.04 2.99 2.90 2qba41 ARG 19 H 0.00 0.21 0.14 -0.55 8.46 8.26 2qba41 ARG 19 HA 0.00 0.15 0.65 -0.75 4.34 4.39 2qba41 ARG 19 HB2 0.00 0.06 0.09 -0.04 1.90 2.02 2qba41 ARG 19 HB3 0.00 0.05 0.08 -0.04 1.80 1.90 2qba41 ARG 19 HG2 0.00 0.07 0.02 -0.04 1.67 1.72 2qba41 ARG 19 HG3 0.00 -0.22 0.05 -0.04 1.67 1.46 2qba41 ARG 19 HD2 0.00 0.04 0.02 -0.04 3.22 3.24 2qba41 ARG 19 HD3 0.00 0.06 0.01 -0.04 3.22 3.24 2qba41 ASP 20 H 0.00 0.20 0.16 -0.55 8.40 8.21 2qba41 ASP 20 HA 0.00 0.05 0.35 -0.75 4.63 4.28 2qba41 ASP 20 HB2 0.00 0.20 -0.13 -0.04 2.71 2.74 2qba41 ASP 20 HB3 0.00 0.03 0.10 -0.04 2.70 2.80 2qba41 GLY 21 H 0.00 -0.01 -1.49 -0.55 8.43 6.39 2qba41 GLY 21 HA2 0.00 0.05 0.11 -0.51 4.01 3.66 2qba41 GLY 21 HA3 0.00 0.16 0.67 -0.51 4.01 4.33 2qba41 VAL 22 H 0.00 0.55 -0.20 -0.55 8.24 8.04 2qba41 VAL 22 HA 0.00 0.15 0.84 -0.75 4.13 4.37 2qba41 VAL 22 HB 0.00 -0.01 0.11 -0.04 2.12 2.18 2qba41 VAL 22 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 2qba41 VAL 22 HG23 0.00 0.01 -0.16 -0.04 0.95 0.76 2qba41 ILE 23 H 0.00 0.17 0.04 -0.55 8.25 7.92 2qba41 ILE 23 HA 0.00 0.18 0.40 -0.75 4.18 4.00 2qba41 ILE 23 HB 0.00 -0.21 0.21 -0.04 1.89 1.85 2qba41 ILE 23 HG12 0.00 0.07 0.03 -0.04 1.49 1.55 2qba41 ILE 23 HG13 0.00 -0.02 0.08 -0.04 1.21 1.23 2qba41 ILE 23 HG23 0.00 0.04 -0.08 -0.04 0.93 0.85 2qba41 ILE 23 HD13 0.00 -0.00 0.05 -0.04 0.88 0.88 2qba41 ARG 24 H 0.00 0.11 0.08 -0.55 8.46 8.10 2qba41 ARG 24 HA 0.01 0.36 0.54 -0.75 4.34 4.49 2qba41 ARG 24 HB2 0.01 -0.23 -0.05 -0.04 1.90 1.58 2qba41 ARG 24 HB3 0.01 0.09 0.07 -0.04 1.80 1.93 2qba41 ARG 24 HG2 0.01 0.04 -0.04 -0.04 1.67 1.63 2qba41 ARG 24 HG3 0.00 0.04 -0.42 -0.04 1.67 1.26 2qba41 ARG 24 HD2 0.00 -0.14 0.10 -0.04 3.22 3.13 2qba41 ARG 24 HD3 0.00 -0.05 0.00 -0.04 3.22 3.13 2qba41 VAL 25 H 0.01 0.51 0.06 -0.55 8.24 8.28 2qba41 VAL 25 HA 0.01 -0.06 0.83 -0.75 4.13 4.15 2qba41 VAL 25 HB 0.02 0.10 -0.06 -0.04 2.12 2.14 2qba41 VAL 25 HG13 0.04 -0.01 -0.32 -0.04 0.97 0.63 2qba41 VAL 25 HG23 0.01 0.09 -0.47 -0.04 0.95 0.53 2qba41 ILE 26 H 0.02 -0.05 0.17 -0.55 8.25 7.85 2qba41 ILE 26 HA 0.03 0.28 1.00 -0.75 4.18 4.73 2qba41 ILE 26 HB 0.01 -0.04 0.07 -0.04 1.89 1.89 2qba41 ILE 26 HG12 0.01 -0.21 -0.24 -0.04 1.49 1.01 2qba41 ILE 26 HG13 0.01 0.03 -0.08 -0.04 1.21 1.13 2qba41 ILE 26 HG23 0.01 0.03 -0.10 -0.04 0.93 0.82 2qba41 ILE 26 HD13 0.01 0.14 -0.22 -0.04 0.88 0.77 2qba41 CYS 27 H 0.02 0.29 0.08 -0.55 8.50 8.35 2qba41 CYS 27 HA 0.05 0.40 0.93 -0.75 4.58 5.21 2qba41 CYS 27 HB2 0.23 0.00 -0.13 -0.04 2.97 3.03 2qba41 CYS 27 HB3 -0.01 0.27 0.16 -0.04 2.97 3.35 2qba41 SER 28 H 0.01 0.36 0.13 -0.55 8.46 8.41 2qba41 SER 28 HA -0.01 0.14 0.43 -0.75 4.49 4.30 2qba41 SER 28 HB2 -0.00 0.04 0.17 -0.04 3.95 4.11 2qba41 SER 28 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 2qba41 ALA 29 H -0.05 -0.13 -0.85 -0.55 8.40 6.83 2qba41 ALA 29 HA -0.04 0.27 0.92 -0.75 4.34 4.73 2qba41 ALA 29 HB3 -0.02 -0.03 0.02 -0.04 1.41 1.34 2qba41 GLU 30 H -0.33 0.00 0.06 -0.55 8.60 7.78 2qba41 GLU 30 HA -0.17 0.34 1.00 -0.75 4.29 4.71 2qba41 GLU 30 HB2 -0.90 -0.08 0.09 -0.04 2.09 1.16 2qba41 GLU 30 HB3 -0.48 -0.07 -0.02 -0.04 1.99 1.37 2qba41 GLU 30 HG2 -0.11 0.06 -0.15 -0.04 2.34 2.10 2qba41 GLU 30 HG3 -0.06 0.01 -0.02 -0.04 2.34 2.22 2qba41 PRO 31 HA -0.05 0.09 0.56 -0.51 4.44 4.52 2qba41 PRO 31 HB2 -0.03 0.05 0.06 -0.04 2.28 2.32 2qba41 PRO 31 HB3 -0.02 0.08 0.12 -0.04 2.02 2.16 2qba41 PRO 31 HG2 -0.03 0.07 0.08 -0.04 2.03 2.11 2qba41 PRO 31 HG3 -0.04 0.07 0.03 -0.04 2.03 2.05 2qba41 PRO 31 HD2 -0.07 0.09 0.24 -0.04 3.68 3.90 2qba41 PRO 31 HD3 -0.09 0.30 0.21 -0.04 3.65 4.03 2qba41 LYS 32 H -0.07 0.10 -0.17 -0.55 8.42 7.73 2qba41 LYS 32 HA 0.03 0.15 0.31 -0.75 4.32 4.05 2qba41 LYS 32 HB2 0.06 -0.07 -0.03 -0.04 1.87 1.79 2qba41 LYS 32 HB3 0.08 0.06 0.04 -0.04 1.79 1.92 2qba41 LYS 32 HG2 0.01 0.07 0.03 -0.04 1.46 1.53 2qba41 LYS 32 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.41 2qba41 LYS 32 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.65 2qba41 LYS 32 HD3 0.03 0.03 0.00 -0.04 1.68 1.70 2qba41 LYS 32 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 2qba41 LYS 32 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2qba41 HIS 33 H -0.01 0.17 -0.79 -0.55 8.41 7.24 2qba41 HIS 33 HA 0.00 0.15 0.51 -0.75 4.63 4.54 2qba41 HIS 33 HB2 0.00 0.04 0.03 -0.04 3.26 3.30 2qba41 HIS 33 HB3 0.00 -0.05 -0.07 -0.04 3.20 3.03 2qba41 HIS 33 HD2 0.00 0.05 -0.34 -0.04 6.97 6.63 2qba41 HIS 33 HE1 0.00 -0.06 0.05 -0.04 7.75 7.69 2qba41 LYS 34 H 0.05 0.27 -0.01 -0.55 8.42 8.19 2qba41 LYS 34 HA 0.04 0.16 0.53 -0.75 4.32 4.29 2qba41 LYS 34 HB2 0.01 -0.20 0.30 -0.04 1.87 1.94 2qba41 LYS 34 HB3 0.01 0.16 0.33 -0.04 1.79 2.26 2qba41 LYS 34 HG2 0.01 0.02 -0.00 -0.04 1.46 1.45 2qba41 LYS 34 HG3 0.01 0.10 0.11 -0.04 1.46 1.64 2qba41 LYS 34 HD2 0.00 -0.03 0.03 -0.04 1.69 1.66 2qba41 LYS 34 HD3 0.00 -0.11 0.09 -0.04 1.68 1.62 2qba41 LYS 34 HE2 -0.00 0.05 0.13 -0.04 2.99 3.13 2qba41 LYS 34 HE3 0.00 0.06 0.05 -0.04 2.99 3.06 2qba41 GLN 35 H 0.03 0.08 0.41 -0.55 8.47 8.44 2qba41 GLN 35 HA 0.02 0.15 0.84 -0.75 4.36 4.61 2qba41 GLN 35 HB2 0.01 -0.10 0.08 -0.04 2.15 2.10 2qba41 GLN 35 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 2qba41 GLN 35 HG2 0.01 -0.12 -0.05 -0.04 2.40 2.20 2qba41 GLN 35 HG3 0.03 -0.02 -0.21 -0.04 2.39 2.15 2qba41 GLN 35 HE21 -0.03 0.14 0.07 -0.04 6.97 7.11 2qba41 GLN 35 HE22 -0.00 -0.20 0.04 -0.04 7.69 7.49 2qba41 ARG 36 H 0.01 0.32 0.23 -0.55 8.46 8.47 2qba41 ARG 36 HA 0.01 0.04 0.94 -0.75 4.34 4.58 2qba41 ARG 36 HB2 0.01 0.13 -0.09 -0.04 1.90 1.90 2qba41 ARG 36 HB3 0.00 0.02 0.20 -0.04 1.80 1.98 2qba41 ARG 36 HG2 0.00 -0.10 0.10 -0.04 1.67 1.64 2qba41 ARG 36 HG3 0.01 0.03 0.02 -0.04 1.67 1.68 2qba41 ARG 36 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 2qba41 ARG 36 HD3 0.00 0.04 0.01 -0.04 3.22 3.24 2qba41 GLN 37 H 0.00 -0.01 0.08 -0.55 8.47 7.99 2qba41 GLN 37 HA 0.00 -0.03 0.18 -0.75 4.36 3.77 2qba41 GLN 37 HB2 0.00 -0.07 0.10 -0.04 2.15 2.14 2qba41 GLN 37 HB3 0.00 -0.04 0.11 -0.04 2.02 2.06 2qba41 GLN 37 HG2 0.00 0.02 -0.38 -0.04 2.40 2.00 2qba41 GLN 37 HG3 0.00 -0.06 -0.05 -0.04 2.39 2.24 2qba41 GLN 37 HE21 0.00 -0.14 -0.22 -0.04 6.97 6.57 2qba41 GLN 37 HE22 0.00 -0.12 -0.14 -0.04 7.69 7.39 2qba41 GLY 38 H 0.00 -0.05 0.12 -0.55 8.43 7.96 2qba41 GLY 38 HA2 0.00 0.12 0.23 -0.51 4.01 3.85 2qba41 GLY 38 HA3 0.00 -0.06 0.28 -0.51 4.01 3.72