============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 9 0.840 -3.849 6.271 -0.619 -99.200 -91.000 HIS 18 0.900 3.081 -2.324 11.064 -99.200 -91.000 HIS 25 0.900 4.545 11.489 9.716 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1co4A2 MET 1 HA -0.10 -0.20 0.36 -0.75 4.52 3.83 1co4A2 MET 1 HB3 -0.03 -0.33 0.01 -0.04 2.03 1.63 1co4A2 MET 1 HG3 -0.07 0.09 -0.08 -0.04 2.56 2.46 1co4A2 MET 1 HE3 -0.04 0.01 -0.13 -0.04 2.10 1.90 1co4A2 MET 1 HB2 -0.12 0.08 -0.15 -0.04 2.15 1.92 1co4A2 MET 1 HG2 -0.04 -0.18 -0.56 -0.04 2.63 1.81 1co4A2 VAL 2 H -0.50 0.44 0.33 -0.55 8.24 7.97 1co4A2 VAL 2 HA -0.24 0.21 1.01 -0.75 4.13 4.35 1co4A2 VAL 2 HB -0.60 -0.05 0.07 -0.04 2.12 1.50 1co4A2 VAL 2 HG13 0.05 -0.00 -0.05 -0.04 0.97 0.92 1co4A2 VAL 2 HG23 -0.07 0.02 -0.11 -0.04 0.95 0.75 1co4A2 VAL 3 H -0.14 0.23 0.21 -0.55 8.24 7.99 1co4A2 VAL 3 HA 0.03 0.24 1.07 -0.75 4.13 4.71 1co4A2 VAL 3 HB -0.03 -0.04 0.03 -0.04 2.12 2.04 1co4A2 VAL 3 HG13 0.05 -0.06 -0.35 -0.04 0.97 0.56 1co4A2 VAL 3 HG23 -0.08 0.02 -0.24 -0.04 0.95 0.60 1co4A2 ILE 4 H 0.31 0.51 0.16 -0.55 8.25 8.68 1co4A2 ILE 4 HA 0.11 0.19 1.01 -0.75 4.18 4.73 1co4A2 ILE 4 HB 0.10 -0.01 0.12 -0.04 1.89 2.06 1co4A2 ILE 4 HG13 0.27 0.08 -0.36 -0.04 1.21 1.16 1co4A2 ILE 4 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.87 1co4A2 ILE 4 HD13 -0.13 0.00 -0.09 -0.04 0.88 0.62 1co4A2 ILE 4 HG12 0.08 0.01 -0.02 -0.04 1.49 1.52 1co4A2 ASN 5 H 0.05 0.26 0.03 -0.55 8.53 8.32 1co4A2 ASN 5 HA 0.03 0.06 0.39 -0.75 4.76 4.48 1co4A2 ASN 5 HB3 0.02 -0.00 0.23 -0.04 2.79 3.00 1co4A2 ASN 5 HD21 0.02 0.03 0.03 -0.04 7.03 7.06 1co4A2 ASN 5 HD22 0.01 0.00 0.02 -0.04 7.74 7.74 1co4A2 ASN 5 HB2 0.03 0.09 -0.31 -0.04 2.88 2.64 1co4A2 GLY 6 H 0.04 0.32 0.44 -0.55 8.43 8.68 1co4A2 GLY 6 HA2 0.03 0.20 0.80 -0.51 4.01 4.52 1co4A2 GLY 6 HA3 0.03 -0.03 0.32 -0.51 4.01 3.82 1co4A2 VAL 7 H 0.07 0.53 0.10 -0.55 8.24 8.39 1co4A2 VAL 7 HA 0.07 0.21 0.86 -0.75 4.13 4.52 1co4A2 VAL 7 HB 0.09 -0.11 0.19 -0.04 2.12 2.25 1co4A2 VAL 7 HG13 0.03 0.02 -0.01 -0.04 0.97 0.96 1co4A2 VAL 7 HG23 0.01 -0.00 0.08 -0.04 0.95 1.00 1co4A2 LYS 8 H 0.13 0.66 0.41 -0.55 8.42 9.07 1co4A2 LYS 8 HA 0.08 0.20 1.04 -0.75 4.32 4.89 1co4A2 LYS 8 HB3 0.06 0.03 0.01 -0.04 1.79 1.85 1co4A2 LYS 8 HG3 -0.03 0.05 -0.17 -0.04 1.46 1.27 1co4A2 LYS 8 HD3 0.02 -0.01 -0.18 -0.04 1.68 1.46 1co4A2 LYS 8 HE3 0.00 0.03 -0.14 -0.04 2.99 2.84 1co4A2 LYS 8 HB2 0.03 0.01 -0.15 -0.04 1.87 1.71 1co4A2 LYS 8 HG2 0.03 -0.04 -0.47 -0.04 1.46 0.95 1co4A2 LYS 8 HD2 0.03 -0.02 -0.19 -0.04 1.69 1.48 1co4A2 LYS 8 HE2 0.01 -0.01 -0.12 -0.04 2.99 2.83 1co4A2 TYR 9 H -0.31 0.73 0.33 -0.55 8.29 8.49 1co4A2 TYR 9 HA 0.01 0.07 0.90 -0.75 4.56 4.79 1co4A2 TYR 9 HB3 0.01 -0.15 0.02 -0.04 2.98 2.82 1co4A2 TYR 9 HD2 0.01 -0.14 -0.29 -0.04 7.15 6.69 1co4A2 TYR 9 HE2 0.01 -0.11 -0.17 -0.04 6.85 6.54 1co4A2 TYR 9 HB2 0.01 0.07 0.03 -0.04 3.06 3.13 1co4A2 ALA 10 H 0.09 0.47 0.34 -0.55 8.40 8.75 1co4A2 ALA 10 HA -0.00 0.13 0.70 -0.75 4.34 4.42 1co4A2 ALA 10 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.33 1co4A2 CYS 11 H 0.05 0.17 0.16 -0.55 8.50 8.34 1co4A2 CYS 11 HA 0.04 0.25 0.42 -0.75 4.58 4.54 1co4A2 CYS 11 HB3 0.08 0.15 0.05 -0.04 2.97 3.21 1co4A2 CYS 11 HB2 0.03 0.17 0.02 -0.04 2.97 3.14 1co4A2 ASP 12 H 0.01 0.64 0.27 -0.55 8.40 8.77 1co4A2 ASP 12 HA 0.00 0.11 0.47 -0.75 4.63 4.46 1co4A2 ASP 12 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.65 1co4A2 ASP 12 HB2 -0.00 0.12 0.18 -0.04 2.71 2.97 1co4A2 SER 13 H -0.02 0.09 -0.44 -0.55 8.46 7.53 1co4A2 SER 13 HA -0.05 0.27 0.76 -0.75 4.49 4.72 1co4A2 SER 13 HB3 -0.20 0.02 0.14 -0.04 3.93 3.85 1co4A2 SER 13 HB2 -0.11 -0.00 0.02 -0.04 3.95 3.81 1co4A2 CYS 14 H -0.00 0.20 -0.56 -0.55 8.50 7.58 1co4A2 CYS 14 HA 0.03 0.09 0.68 -0.75 4.58 4.63 1co4A2 CYS 14 HB3 0.06 -0.06 -0.04 -0.04 2.97 2.90 1co4A2 CYS 14 HB2 0.06 0.03 -0.03 -0.04 2.97 3.00 1co4A2 ILE 15 H 0.02 0.78 0.09 -0.55 8.25 8.59 1co4A2 ILE 15 HA 0.03 0.08 0.27 -0.75 4.18 3.81 1co4A2 ILE 15 HB 0.03 -0.04 -0.01 -0.04 1.89 1.82 1co4A2 ILE 15 HG13 0.03 0.02 -0.01 -0.04 1.21 1.21 1co4A2 ILE 15 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 1co4A2 ILE 15 HD13 0.05 0.00 -0.21 -0.04 0.88 0.68 1co4A2 ILE 15 HG12 0.02 0.03 -0.14 -0.04 1.49 1.36 1co4A2 LYS 16 H -0.02 -0.09 -0.52 -0.55 8.42 7.23 1co4A2 LYS 16 HA -0.06 0.20 0.59 -0.75 4.32 4.30 1co4A2 LYS 16 HB3 -0.04 -0.01 -0.05 -0.04 1.79 1.65 1co4A2 LYS 16 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.37 1co4A2 LYS 16 HD3 -0.02 0.01 0.02 -0.04 1.68 1.64 1co4A2 LYS 16 HE3 -0.04 0.02 0.04 -0.04 2.99 2.97 1co4A2 LYS 16 HB2 -0.03 0.20 0.10 -0.04 1.87 2.10 1co4A2 LYS 16 HG2 -0.04 0.05 0.06 -0.04 1.46 1.49 1co4A2 LYS 16 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.62 1co4A2 LYS 16 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 1co4A2 SER 17 H -0.04 -0.02 -0.57 -0.55 8.46 7.28 1co4A2 SER 17 HA -0.09 0.24 0.83 -0.75 4.49 4.72 1co4A2 SER 17 HB3 0.02 -0.26 0.15 -0.04 3.93 3.80 1co4A2 SER 17 HB2 -0.01 -0.05 -0.05 -0.04 3.95 3.79 1co4A2 HIS 18 H 0.06 -0.06 0.25 -0.55 8.41 8.12 1co4A2 HIS 18 HA 0.00 0.11 0.27 -0.75 4.63 4.26 1co4A2 HIS 18 HB3 0.00 -0.06 -0.03 -0.04 3.20 3.07 1co4A2 HIS 18 HD2 0.00 -0.08 -0.03 -0.04 6.97 6.82 1co4A2 HIS 18 HE1 0.00 -0.05 0.00 -0.04 7.75 7.66 1co4A2 HIS 18 HB2 0.00 -0.00 -0.40 -0.04 3.26 2.82 1co4A2 LYS 19 H 0.09 0.11 0.16 -0.55 8.42 8.23 1co4A2 LYS 19 HA 0.05 0.14 0.35 -0.75 4.32 4.11 1co4A2 LYS 19 HB3 0.08 0.06 0.05 -0.04 1.79 1.94 1co4A2 LYS 19 HG3 0.06 -0.04 0.05 -0.04 1.46 1.50 1co4A2 LYS 19 HD3 0.08 0.02 0.03 -0.04 1.68 1.76 1co4A2 LYS 19 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 1co4A2 LYS 19 HB2 0.09 -0.01 0.13 -0.04 1.87 2.04 1co4A2 LYS 19 HG2 0.05 0.06 0.03 -0.04 1.46 1.56 1co4A2 LYS 19 HD2 0.04 -0.01 0.04 -0.04 1.69 1.73 1co4A2 LYS 19 HE2 0.04 0.01 0.00 -0.04 2.99 3.00 1co4A2 ALA 20 H 0.07 -0.01 -0.74 -0.55 8.40 7.18 1co4A2 ALA 20 HA 0.04 -0.04 0.30 -0.75 4.34 3.90 1co4A2 ALA 20 HB3 0.03 0.02 -0.25 -0.04 1.41 1.17 1co4A2 ALA 21 H 0.03 0.49 -0.61 -0.55 8.40 7.77 1co4A2 ALA 21 HA -0.02 -0.01 0.27 -0.75 4.34 3.83 1co4A2 ALA 21 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1co4A2 GLN 22 H -0.00 0.50 -0.52 -0.55 8.47 7.91 1co4A2 GLN 22 HA -0.04 0.25 0.64 -0.75 4.36 4.45 1co4A2 GLN 22 HB3 -0.03 -0.10 0.15 -0.04 2.02 1.99 1co4A2 GLN 22 HG3 -0.03 0.00 0.07 -0.04 2.39 2.39 1co4A2 GLN 22 HE21 -0.05 0.08 0.07 -0.04 6.97 7.03 1co4A2 GLN 22 HE22 -0.03 -0.08 0.02 -0.04 7.69 7.56 1co4A2 GLN 22 HB2 -0.02 -0.11 -0.24 -0.04 2.15 1.73 1co4A2 GLN 22 HG2 -0.04 0.11 0.17 -0.04 2.40 2.60 1co4A2 CYS 23 H -0.02 0.58 0.12 -0.55 8.50 8.63 1co4A2 CYS 23 HA -0.06 -0.09 0.32 -0.75 4.58 3.99 1co4A2 CYS 23 HB3 0.01 0.37 0.20 -0.04 2.97 3.52 1co4A2 CYS 23 HB2 0.10 -0.20 0.05 -0.04 2.97 2.88 1co4A2 GLU 24 H -0.59 -0.04 0.18 -0.55 8.60 7.61 1co4A2 GLU 24 HA -0.11 0.26 0.77 -0.75 4.29 4.46 1co4A2 GLU 24 HB3 -0.12 0.19 -0.07 -0.04 1.99 1.94 1co4A2 GLU 24 HG3 -0.45 -0.07 -0.12 -0.04 2.34 1.66 1co4A2 GLU 24 HB2 -0.11 -0.04 0.18 -0.04 2.09 2.08 1co4A2 GLU 24 HG2 -0.21 0.06 -0.00 -0.04 2.34 2.14 1co4A2 HIS 25 H -0.19 -0.01 0.09 -0.55 8.41 7.75 1co4A2 HIS 25 HA 0.00 0.13 0.71 -0.75 4.63 4.72 1co4A2 HIS 25 HB3 0.00 -0.04 0.07 -0.04 3.20 3.19 1co4A2 HIS 25 HD2 0.00 0.04 -0.03 -0.04 6.97 6.94 1co4A2 HIS 25 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 1co4A2 HIS 25 HB2 0.00 0.06 -0.04 -0.04 3.26 3.24 1co4A2 ASN 26 H 0.10 -0.04 0.17 -0.55 8.53 8.21 1co4A2 ASN 26 HA 0.05 0.26 0.97 -0.75 4.76 5.28 1co4A2 ASN 26 HB3 0.03 -0.00 -0.00 -0.04 2.79 2.77 1co4A2 ASN 26 HD21 0.03 0.02 0.06 -0.04 7.03 7.09 1co4A2 ASN 26 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.70 1co4A2 ASN 26 HB2 0.04 -0.07 0.16 -0.04 2.88 2.97 1co4A2 ASP 27 H 0.04 -0.05 0.16 -0.55 8.40 8.01 1co4A2 ASP 27 HA 0.02 0.09 0.33 -0.75 4.63 4.31 1co4A2 ASP 27 HB3 0.01 0.02 -0.00 -0.04 2.70 2.69 1co4A2 ASP 27 HB2 0.02 -0.04 0.17 -0.04 2.71 2.82 1co4A2 ARG 28 H 0.01 0.03 0.11 -0.55 8.46 8.05 1co4A2 ARG 28 HA -0.00 0.02 0.40 -0.75 4.34 4.00 1co4A2 ARG 28 HB3 -0.00 -0.03 0.08 -0.04 1.80 1.81 1co4A2 ARG 28 HG3 -0.02 0.05 0.11 -0.04 1.67 1.77 1co4A2 ARG 28 HD3 -0.07 -0.03 -0.05 -0.04 3.22 3.03 1co4A2 ARG 28 HB2 -0.01 -0.00 -0.52 -0.04 1.90 1.32 1co4A2 ARG 28 HG2 -0.03 -0.13 0.01 -0.04 1.67 1.49 1co4A2 ARG 28 HD2 -0.05 -0.03 -0.13 -0.04 3.22 2.97 1co4A2 PRO 29 HA 0.02 0.12 0.57 -0.51 4.44 4.64 1co4A2 PRO 29 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 1co4A2 PRO 29 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 1co4A2 PRO 29 HD3 -0.00 0.09 0.22 -0.04 3.65 3.92 1co4A2 PRO 29 HB2 0.01 0.13 -0.01 -0.04 2.28 2.37 1co4A2 PRO 29 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1co4A2 PRO 29 HD2 -0.00 0.01 0.23 -0.04 3.68 3.88 1co4A2 LEU 30 H 0.03 0.13 0.18 -0.55 8.37 8.16 1co4A2 LEU 30 HA 0.05 0.05 0.64 -0.75 4.35 4.34 1co4A2 LEU 30 HB3 0.07 -0.01 -0.05 -0.04 1.64 1.61 1co4A2 LEU 30 HG 0.15 0.07 -0.18 -0.04 1.64 1.65 1co4A2 LEU 30 HD13 0.07 -0.05 -0.20 -0.04 0.93 0.72 1co4A2 LEU 30 HD23 0.20 0.01 -0.11 -0.04 0.89 0.95 1co4A2 LEU 30 HB2 0.06 0.05 0.02 -0.04 1.64 1.73 1co4A2 LYS 31 H 0.08 0.63 0.22 -0.55 8.42 8.79 1co4A2 LYS 31 HA 0.04 0.16 0.93 -0.75 4.32 4.69 1co4A2 LYS 31 HB3 0.04 0.03 -0.02 -0.04 1.79 1.80 1co4A2 LYS 31 HG3 0.02 0.04 0.04 -0.04 1.46 1.52 1co4A2 LYS 31 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.57 1co4A2 LYS 31 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 1co4A2 LYS 31 HB2 0.03 -0.05 -0.09 -0.04 1.87 1.72 1co4A2 LYS 31 HG2 0.02 0.04 0.13 -0.04 1.46 1.62 1co4A2 LYS 31 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1co4A2 LYS 31 HE2 0.01 0.08 0.03 -0.04 2.99 3.07 1co4A2 ILE 32 H 0.04 0.21 0.24 -0.55 8.25 8.20 1co4A2 ILE 32 HA 0.16 0.24 1.14 -0.75 4.18 4.97 1co4A2 ILE 32 HB 0.03 0.02 0.06 -0.04 1.89 1.96 1co4A2 ILE 32 HG13 0.02 0.04 -0.19 -0.04 1.21 1.04 1co4A2 ILE 32 HG23 -0.01 0.02 -0.34 -0.04 0.93 0.56 1co4A2 ILE 32 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.73 1co4A2 ILE 32 HG12 0.01 -0.04 -0.09 -0.04 1.49 1.33 1co4A2 LEU 33 H 0.09 0.50 0.42 -0.55 8.37 8.83 1co4A2 LEU 33 HA 0.03 -0.01 0.41 -0.75 4.35 4.03 1co4A2 LEU 33 HB3 0.04 0.03 -0.03 -0.04 1.64 1.64 1co4A2 LEU 33 HG 0.02 -0.04 0.21 -0.04 1.64 1.79 1co4A2 LEU 33 HD13 0.02 -0.05 0.18 -0.04 0.93 1.05 1co4A2 LEU 33 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 1co4A2 LEU 33 HB2 0.04 0.01 -0.48 -0.04 1.64 1.17 1co4A2 LYS 34 H 0.03 0.29 0.25 -0.55 8.42 8.43 1co4A2 LYS 34 HA 0.04 0.19 0.89 -0.75 4.32 4.68 1co4A2 LYS 34 HB3 0.03 -0.01 -0.02 -0.04 1.79 1.75 1co4A2 LYS 34 HG3 0.02 0.11 -0.09 -0.04 1.46 1.46 1co4A2 LYS 34 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.59 1co4A2 LYS 34 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1co4A2 LYS 34 HB2 0.02 0.02 0.05 -0.04 1.87 1.92 1co4A2 LYS 34 HG2 0.02 -0.10 -0.03 -0.04 1.46 1.31 1co4A2 LYS 34 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 1co4A2 LYS 34 HE2 0.01 0.04 -0.18 -0.04 2.99 2.83 1co4A2 PRO 35 HA 0.02 0.14 0.57 -0.51 4.44 4.66 1co4A2 PRO 35 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1co4A2 PRO 35 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1co4A2 PRO 35 HD3 0.03 0.19 0.25 -0.04 3.65 4.08 1co4A2 PRO 35 HB2 0.01 -0.05 0.12 -0.04 2.28 2.33 1co4A2 PRO 35 HG2 0.02 -0.06 0.16 -0.04 2.03 2.10 1co4A2 PRO 35 HD2 0.02 0.10 0.22 -0.04 3.68 3.98 1co4A2 ARG 36 H 0.01 0.02 0.08 -0.55 8.46 8.02 1co4A2 ARG 36 HA 0.01 -0.10 0.39 -0.75 4.34 3.88 1co4A2 ARG 36 HB3 0.01 0.29 0.04 -0.04 1.80 2.10 1co4A2 ARG 36 HG3 0.01 0.25 -0.17 -0.04 1.67 1.71 1co4A2 ARG 36 HD3 0.01 -0.22 0.08 -0.04 3.22 3.04 1co4A2 ARG 36 HB2 0.01 -0.09 -0.19 -0.04 1.90 1.59 1co4A2 ARG 36 HG2 0.01 -0.03 -0.05 -0.04 1.67 1.55 1co4A2 ARG 36 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 1co4A2 GLY 37 H 0.01 -0.00 0.04 -0.55 8.43 7.93 1co4A2 GLY 37 HA2 0.01 0.22 0.62 -0.51 4.01 4.35 1co4A2 GLY 37 HA3 0.01 -0.10 0.37 -0.51 4.01 3.78 1co4A2 ARG 38 H 0.00 0.05 0.12 -0.55 8.46 8.09 1co4A2 ARG 38 HA 0.00 0.02 0.38 -0.75 4.34 3.99 1co4A2 ARG 38 HB3 0.00 0.22 0.34 -0.04 1.80 2.32 1co4A2 ARG 38 HG3 0.00 -0.05 0.03 -0.04 1.67 1.61 1co4A2 ARG 38 HD3 0.00 0.03 0.03 -0.04 3.22 3.25 1co4A2 ARG 38 HB2 0.00 -0.13 -0.22 -0.04 1.90 1.51 1co4A2 ARG 38 HG2 0.00 0.10 -0.03 -0.04 1.67 1.71 1co4A2 ARG 38 HD2 0.00 -0.05 0.00 -0.04 3.22 3.13 1co4A2 PRO 39 HA 0.00 0.17 0.46 -0.51 4.44 4.57 1co4A2 PRO 39 HB3 0.00 0.03 0.01 -0.04 2.02 2.03 1co4A2 PRO 39 HG3 0.00 0.02 0.02 -0.04 2.03 2.04 1co4A2 PRO 39 HD3 0.00 -0.11 0.18 -0.04 3.65 3.68 1co4A2 PRO 39 HB2 0.00 0.00 -0.13 -0.04 2.28 2.12 1co4A2 PRO 39 HG2 0.00 0.05 -0.00 -0.04 2.03 2.04 1co4A2 PRO 39 HD2 0.00 0.11 0.19 -0.04 3.68 3.94 1co4A2 PRO 40 HA 0.00 0.17 0.54 -0.51 4.44 4.65 1co4A2 PRO 40 HB3 0.00 0.10 0.11 -0.04 2.02 2.20 1co4A2 PRO 40 HG3 0.00 0.12 0.10 -0.04 2.03 2.21 1co4A2 PRO 40 HD3 0.00 0.23 0.20 -0.04 3.65 4.04 1co4A2 PRO 40 HB2 0.00 -0.15 0.15 -0.04 2.28 2.24 1co4A2 PRO 40 HG2 0.00 -0.12 0.11 -0.04 2.03 1.98 1co4A2 PRO 40 HD2 0.00 0.08 0.11 -0.04 3.68 3.84 1co4A2 THR 41 H 0.00 0.02 0.05 -0.55 8.28 7.80 1co4A2 THR 41 HA 0.00 0.08 0.30 -0.75 4.39 4.01 1co4A2 THR 41 HB 0.00 -0.08 -0.45 -0.04 4.32 3.76 1co4A2 THR 41 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.02 1co4A2 THR 42 H 0.00 0.09 0.04 -0.55 8.28 7.87 1co4A2 THR 42 HA 0.00 0.22 0.51 -0.75 4.39 4.37 1co4A2 THR 42 HB 0.00 -0.01 -0.04 -0.04 4.32 4.23 1co4A2 THR 42 HG23 0.00 0.01 0.04 -0.04 1.22 1.23