============================================================================= 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 -3.337 4.488 -2.237 -99.200 -91.000 HIS 18 0.900 6.278 1.860 14.126 -99.200 -91.000 HIS 25 0.900 4.213 11.694 9.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1co4A12 MET 1 HA 0.07 -0.03 0.40 -0.75 4.52 4.21 1co4A12 MET 1 HB3 0.05 -0.14 0.19 -0.04 2.03 2.09 1co4A12 MET 1 HG3 0.02 0.30 0.06 -0.04 2.56 2.90 1co4A12 MET 1 HE3 0.01 -0.03 0.07 -0.04 2.10 2.11 1co4A12 MET 1 HB2 0.04 -0.02 -0.00 -0.04 2.15 2.13 1co4A12 MET 1 HG2 0.03 -0.06 -0.10 -0.04 2.63 2.46 1co4A12 VAL 2 H 0.13 0.40 0.21 -0.55 8.24 8.43 1co4A12 VAL 2 HA 0.07 0.21 0.86 -0.75 4.13 4.51 1co4A12 VAL 2 HB 0.08 -0.09 -0.07 -0.04 2.12 1.99 1co4A12 VAL 2 HG13 0.03 -0.03 -0.05 -0.04 0.97 0.88 1co4A12 VAL 2 HG23 0.02 0.10 -0.29 -0.04 0.95 0.74 1co4A12 VAL 3 H 0.09 0.27 0.20 -0.55 8.24 8.25 1co4A12 VAL 3 HA 0.21 0.22 0.95 -0.75 4.13 4.76 1co4A12 VAL 3 HB 0.05 -0.05 0.01 -0.04 2.12 2.09 1co4A12 VAL 3 HG13 0.03 -0.05 -0.19 -0.04 0.97 0.71 1co4A12 VAL 3 HG23 0.03 -0.04 -0.28 -0.04 0.95 0.61 1co4A12 ILE 4 H 0.21 0.55 0.20 -0.55 8.25 8.66 1co4A12 ILE 4 HA 0.07 0.15 0.89 -0.75 4.18 4.54 1co4A12 ILE 4 HB 0.17 -0.03 0.06 -0.04 1.89 2.04 1co4A12 ILE 4 HG13 0.06 0.26 -0.68 -0.04 1.21 0.81 1co4A12 ILE 4 HG23 0.03 -0.01 -0.02 -0.04 0.93 0.89 1co4A12 ILE 4 HD13 -0.02 -0.01 -0.26 -0.04 0.88 0.56 1co4A12 ILE 4 HG12 -0.00 0.01 -0.10 -0.04 1.49 1.35 1co4A12 ASN 5 H 0.04 0.20 0.10 -0.55 8.53 8.32 1co4A12 ASN 5 HA 0.02 0.05 0.41 -0.75 4.76 4.49 1co4A12 ASN 5 HB3 0.04 0.13 0.01 -0.04 2.79 2.93 1co4A12 ASN 5 HD21 0.02 -0.02 0.03 -0.04 7.03 7.01 1co4A12 ASN 5 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67 1co4A12 ASN 5 HB2 0.03 0.01 0.01 -0.04 2.88 2.88 1co4A12 GLY 6 H 0.03 0.24 0.43 -0.55 8.43 8.58 1co4A12 GLY 6 HA2 0.00 0.17 0.73 -0.51 4.01 4.41 1co4A12 GLY 6 HA3 0.00 -0.02 0.36 -0.51 4.01 3.84 1co4A12 VAL 7 H 0.03 0.56 0.18 -0.55 8.24 8.47 1co4A12 VAL 7 HA -0.14 0.23 1.09 -0.75 4.13 4.56 1co4A12 VAL 7 HB 0.18 -0.05 0.13 -0.04 2.12 2.34 1co4A12 VAL 7 HG13 -0.44 0.03 0.11 -0.04 0.97 0.63 1co4A12 VAL 7 HG23 0.04 -0.03 -0.03 -0.04 0.95 0.89 1co4A12 LYS 8 H -0.48 0.61 0.46 -0.55 8.42 8.46 1co4A12 LYS 8 HA -0.11 0.24 1.14 -0.75 4.32 4.84 1co4A12 LYS 8 HB3 -0.09 -0.06 -0.20 -0.04 1.79 1.40 1co4A12 LYS 8 HG3 -0.19 -0.04 -0.50 -0.04 1.46 0.70 1co4A12 LYS 8 HD3 -0.05 -0.01 -0.94 -0.04 1.68 0.64 1co4A12 LYS 8 HE3 -0.02 0.01 -0.31 -0.04 2.99 2.63 1co4A12 LYS 8 HB2 -0.06 0.06 0.00 -0.04 1.87 1.83 1co4A12 LYS 8 HG2 -0.14 -0.12 -0.37 -0.04 1.46 0.80 1co4A12 LYS 8 HD2 -0.04 0.02 -0.27 -0.04 1.69 1.36 1co4A12 LYS 8 HE2 -0.07 -0.09 -0.41 -0.04 2.99 2.37 1co4A12 TYR 9 H 0.12 0.73 0.44 -0.55 8.29 9.03 1co4A12 TYR 9 HA 0.01 0.11 0.82 -0.75 4.56 4.74 1co4A12 TYR 9 HB3 0.01 0.17 0.18 -0.04 2.98 3.30 1co4A12 TYR 9 HD2 0.00 0.12 -0.24 -0.04 7.15 6.99 1co4A12 TYR 9 HE2 0.00 -0.05 -0.15 -0.04 6.85 6.61 1co4A12 TYR 9 HB2 0.01 -0.08 -0.03 -0.04 3.06 2.92 1co4A12 ALA 10 H 0.13 0.61 0.38 -0.55 8.40 8.98 1co4A12 ALA 10 HA 0.09 0.15 0.44 -0.75 4.34 4.26 1co4A12 ALA 10 HB3 0.05 0.01 -0.09 -0.04 1.41 1.34 1co4A12 CYS 11 H 0.08 0.15 0.13 -0.55 8.50 8.31 1co4A12 CYS 11 HA 0.03 0.27 0.49 -0.75 4.58 4.61 1co4A12 CYS 11 HB3 0.07 0.16 -0.01 -0.04 2.97 3.16 1co4A12 CYS 11 HB2 0.00 0.11 -0.02 -0.04 2.97 3.02 1co4A12 ASP 12 H -0.00 0.69 0.25 -0.55 8.40 8.78 1co4A12 ASP 12 HA -0.01 0.09 0.40 -0.75 4.63 4.36 1co4A12 ASP 12 HB3 -0.02 -0.01 0.00 -0.04 2.70 2.63 1co4A12 ASP 12 HB2 -0.01 0.12 0.18 -0.04 2.71 2.95 1co4A12 SER 13 H -0.05 0.08 -0.53 -0.55 8.46 7.42 1co4A12 SER 13 HA -0.08 0.26 0.71 -0.75 4.49 4.63 1co4A12 SER 13 HB3 -0.20 0.02 0.13 -0.04 3.93 3.84 1co4A12 SER 13 HB2 -0.13 -0.01 0.01 -0.04 3.95 3.77 1co4A12 CYS 14 H -0.03 0.27 -0.57 -0.55 8.50 7.62 1co4A12 CYS 14 HA -0.05 0.08 0.81 -0.75 4.58 4.67 1co4A12 CYS 14 HB3 0.06 -0.00 -0.06 -0.04 2.97 2.93 1co4A12 CYS 14 HB2 0.05 0.05 0.04 -0.04 2.97 3.07 1co4A12 ILE 15 H 0.01 0.63 0.10 -0.55 8.25 8.43 1co4A12 ILE 15 HA 0.01 0.09 0.26 -0.75 4.18 3.79 1co4A12 ILE 15 HB 0.02 -0.02 -0.07 -0.04 1.89 1.77 1co4A12 ILE 15 HG13 0.00 0.00 -0.06 -0.04 1.21 1.12 1co4A12 ILE 15 HG23 0.00 -0.03 -0.17 -0.04 0.93 0.70 1co4A12 ILE 15 HD13 -0.00 0.01 -0.27 -0.04 0.88 0.58 1co4A12 ILE 15 HG12 -0.00 0.05 -0.09 -0.04 1.49 1.41 1co4A12 LYS 16 H -0.04 -0.11 -0.52 -0.55 8.42 7.20 1co4A12 LYS 16 HA -0.02 0.23 0.64 -0.75 4.32 4.42 1co4A12 LYS 16 HB3 -0.05 -0.02 -0.04 -0.04 1.79 1.65 1co4A12 LYS 16 HG3 -0.02 -0.07 -0.02 -0.04 1.46 1.32 1co4A12 LYS 16 HD3 -0.02 0.07 -0.01 -0.04 1.68 1.69 1co4A12 LYS 16 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1co4A12 LYS 16 HB2 -0.03 0.12 0.11 -0.04 1.87 2.03 1co4A12 LYS 16 HG2 -0.02 0.11 0.05 -0.04 1.46 1.56 1co4A12 LYS 16 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.59 1co4A12 LYS 16 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.89 1co4A12 SER 17 H -0.10 -0.15 -0.58 -0.55 8.46 7.08 1co4A12 SER 17 HA -0.27 0.22 0.75 -0.75 4.49 4.44 1co4A12 SER 17 HB3 -0.36 0.05 -0.00 -0.04 3.93 3.58 1co4A12 SER 17 HB2 -0.54 -0.23 0.12 -0.04 3.95 3.26 1co4A12 HIS 18 H -0.14 -0.07 0.25 -0.55 8.41 7.90 1co4A12 HIS 18 HA 0.01 0.14 0.26 -0.75 4.63 4.29 1co4A12 HIS 18 HB3 0.01 0.26 0.41 -0.04 3.20 3.83 1co4A12 HIS 18 HD2 0.00 0.11 -0.01 -0.04 6.97 7.04 1co4A12 HIS 18 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.64 1co4A12 HIS 18 HB2 0.01 -0.06 0.04 -0.04 3.26 3.21 1co4A12 LYS 19 H 0.03 0.12 0.17 -0.55 8.42 8.20 1co4A12 LYS 19 HA 0.16 0.14 0.36 -0.75 4.32 4.22 1co4A12 LYS 19 HB3 0.11 -0.00 0.13 -0.04 1.79 1.98 1co4A12 LYS 19 HG3 0.10 0.03 0.05 -0.04 1.46 1.61 1co4A12 LYS 19 HD3 0.13 0.04 -0.03 -0.04 1.68 1.78 1co4A12 LYS 19 HE3 0.10 0.01 -0.00 -0.04 2.99 3.06 1co4A12 LYS 19 HB2 0.15 0.06 0.14 -0.04 1.87 2.17 1co4A12 LYS 19 HG2 0.16 -0.03 -0.12 -0.04 1.46 1.43 1co4A12 LYS 19 HD2 0.24 -0.00 0.00 -0.04 1.69 1.90 1co4A12 LYS 19 HE2 0.13 -0.00 0.02 -0.04 2.99 3.09 1co4A12 ALA 20 H 0.06 0.03 -0.75 -0.55 8.40 7.19 1co4A12 ALA 20 HA 0.07 -0.04 0.26 -0.75 4.34 3.87 1co4A12 ALA 20 HB3 0.04 0.03 -0.27 -0.04 1.41 1.17 1co4A12 ALA 21 H 0.07 0.46 -0.64 -0.55 8.40 7.74 1co4A12 ALA 21 HA 0.03 -0.01 0.28 -0.75 4.34 3.89 1co4A12 ALA 21 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 1co4A12 GLN 22 H 0.04 0.55 -0.24 -0.55 8.47 8.28 1co4A12 GLN 22 HA 0.01 0.24 0.81 -0.75 4.36 4.66 1co4A12 GLN 22 HB3 0.01 -0.09 0.05 -0.04 2.02 1.95 1co4A12 GLN 22 HG3 -0.00 -0.03 0.07 -0.04 2.39 2.39 1co4A12 GLN 22 HE21 -0.00 0.00 0.00 -0.04 6.97 6.93 1co4A12 GLN 22 HE22 -0.01 -0.05 0.00 -0.04 7.69 7.59 1co4A12 GLN 22 HB2 0.01 -0.03 -0.15 -0.04 2.15 1.94 1co4A12 GLN 22 HG2 -0.01 0.15 0.12 -0.04 2.40 2.62 1co4A12 CYS 23 H 0.04 0.36 -0.05 -0.55 8.50 8.30 1co4A12 CYS 23 HA 0.01 -0.14 0.28 -0.75 4.58 3.99 1co4A12 CYS 23 HB3 0.06 0.21 0.20 -0.04 2.97 3.40 1co4A12 CYS 23 HB2 0.12 -0.25 -0.01 -0.04 2.97 2.79 1co4A12 GLU 24 H -0.33 -0.15 0.19 -0.55 8.60 7.76 1co4A12 GLU 24 HA -0.05 0.21 0.45 -0.75 4.29 4.16 1co4A12 GLU 24 HB3 -0.12 -0.12 0.16 -0.04 1.99 1.86 1co4A12 GLU 24 HG3 -0.04 -0.09 0.05 -0.04 2.34 2.22 1co4A12 GLU 24 HB2 -0.12 0.13 -0.23 -0.04 2.09 1.84 1co4A12 GLU 24 HG2 -0.03 0.31 0.18 -0.04 2.34 2.76 1co4A12 HIS 25 H -0.00 -0.03 0.15 -0.55 8.41 7.98 1co4A12 HIS 25 HA 0.00 0.13 0.64 -0.75 4.63 4.65 1co4A12 HIS 25 HB3 0.00 -0.08 0.10 -0.04 3.20 3.18 1co4A12 HIS 25 HD2 0.01 -0.04 0.03 -0.04 6.97 6.92 1co4A12 HIS 25 HE1 0.01 0.04 -0.02 -0.04 7.75 7.74 1co4A12 HIS 25 HB2 0.00 0.05 -0.00 -0.04 3.26 3.27 1co4A12 ASN 26 H 0.10 -0.07 0.21 -0.55 8.53 8.22 1co4A12 ASN 26 HA 0.03 0.27 0.94 -0.75 4.76 5.25 1co4A12 ASN 26 HB3 0.02 -0.00 -0.02 -0.04 2.79 2.75 1co4A12 ASN 26 HD21 0.02 -0.08 0.02 -0.04 7.03 6.95 1co4A12 ASN 26 HD22 0.00 0.05 -0.04 -0.04 7.74 7.72 1co4A12 ASN 26 HB2 0.03 -0.10 0.15 -0.04 2.88 2.92 1co4A12 ASP 27 H 0.05 -0.12 0.16 -0.55 8.40 7.95 1co4A12 ASP 27 HA 0.01 0.13 0.42 -0.75 4.63 4.44 1co4A12 ASP 27 HB3 0.00 -0.00 0.01 -0.04 2.70 2.67 1co4A12 ASP 27 HB2 0.02 -0.02 0.15 -0.04 2.71 2.82 1co4A12 ARG 28 H -0.00 0.04 0.10 -0.55 8.46 8.05 1co4A12 ARG 28 HA -0.01 0.03 0.39 -0.75 4.34 3.99 1co4A12 ARG 28 HB3 -0.02 -0.05 0.01 -0.04 1.80 1.70 1co4A12 ARG 28 HG3 -0.07 -0.01 -0.06 -0.04 1.67 1.49 1co4A12 ARG 28 HD3 -0.03 -0.07 0.04 -0.04 3.22 3.12 1co4A12 ARG 28 HB2 -0.03 0.05 -0.51 -0.04 1.90 1.37 1co4A12 ARG 28 HG2 -0.03 0.03 0.06 -0.04 1.67 1.69 1co4A12 ARG 28 HD2 -0.06 -0.05 -0.09 -0.04 3.22 2.98 1co4A12 PRO 29 HA 0.00 0.11 0.57 -0.51 4.44 4.62 1co4A12 PRO 29 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1co4A12 PRO 29 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 1co4A12 PRO 29 HD3 -0.01 0.10 0.21 -0.04 3.65 3.91 1co4A12 PRO 29 HB2 0.00 0.13 0.01 -0.04 2.28 2.39 1co4A12 PRO 29 HG2 -0.00 0.02 0.10 -0.04 2.03 2.11 1co4A12 PRO 29 HD2 -0.01 0.01 0.22 -0.04 3.68 3.86 1co4A12 LEU 30 H 0.01 0.12 0.18 -0.55 8.37 8.14 1co4A12 LEU 30 HA 0.03 0.06 0.64 -0.75 4.35 4.33 1co4A12 LEU 30 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.57 1co4A12 LEU 30 HG 0.08 0.02 -0.01 -0.04 1.64 1.68 1co4A12 LEU 30 HD13 0.05 0.02 -0.36 -0.04 0.93 0.60 1co4A12 LEU 30 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.74 1co4A12 LEU 30 HB2 0.01 0.06 0.03 -0.04 1.64 1.71 1co4A12 LYS 31 H 0.08 0.61 0.36 -0.55 8.42 8.90 1co4A12 LYS 31 HA 0.07 0.13 0.83 -0.75 4.32 4.60 1co4A12 LYS 31 HB3 0.03 0.05 -0.04 -0.04 1.79 1.79 1co4A12 LYS 31 HG3 0.03 0.04 0.13 -0.04 1.46 1.61 1co4A12 LYS 31 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1co4A12 LYS 31 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 1co4A12 LYS 31 HB2 0.03 -0.06 -0.19 -0.04 1.87 1.61 1co4A12 LYS 31 HG2 0.03 0.01 0.16 -0.04 1.46 1.63 1co4A12 LYS 31 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1co4A12 LYS 31 HE2 0.01 0.00 0.05 -0.04 2.99 3.01 1co4A12 ILE 32 H 0.08 0.14 0.22 -0.55 8.25 8.14 1co4A12 ILE 32 HA 0.07 0.26 1.18 -0.75 4.18 4.94 1co4A12 ILE 32 HB 0.08 0.06 0.16 -0.04 1.89 2.15 1co4A12 ILE 32 HG13 -0.05 0.07 -0.24 -0.04 1.21 0.95 1co4A12 ILE 32 HG23 0.26 -0.02 -0.14 -0.04 0.93 0.99 1co4A12 ILE 32 HD13 0.09 -0.01 -0.01 -0.04 0.88 0.91 1co4A12 ILE 32 HG12 0.04 -0.05 -0.02 -0.04 1.49 1.41 1co4A12 LEU 33 H -0.37 0.71 0.48 -0.55 8.37 8.65 1co4A12 LEU 33 HA -0.08 -0.00 0.40 -0.75 4.35 3.91 1co4A12 LEU 33 HB3 -0.06 0.09 -0.01 -0.04 1.64 1.62 1co4A12 LEU 33 HG -0.03 0.16 0.31 -0.04 1.64 2.04 1co4A12 LEU 33 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 1co4A12 LEU 33 HD23 -0.03 -0.01 0.14 -0.04 0.89 0.94 1co4A12 LEU 33 HB2 -0.06 -0.06 -0.57 -0.04 1.64 0.91 1co4A12 LYS 34 H -0.07 0.17 0.21 -0.55 8.42 8.17 1co4A12 LYS 34 HA -0.11 0.17 1.03 -0.75 4.32 4.66 1co4A12 LYS 34 HB3 -0.04 0.14 0.06 -0.04 1.79 1.90 1co4A12 LYS 34 HG3 -0.06 -0.07 0.07 -0.04 1.46 1.36 1co4A12 LYS 34 HD3 -0.03 0.03 0.09 -0.04 1.68 1.72 1co4A12 LYS 34 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.93 1co4A12 LYS 34 HB2 -0.05 -0.10 0.11 -0.04 1.87 1.79 1co4A12 LYS 34 HG2 -0.06 0.11 0.24 -0.04 1.46 1.71 1co4A12 LYS 34 HD2 -0.03 0.05 0.04 -0.04 1.69 1.72 1co4A12 LYS 34 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.92 1co4A12 PRO 35 HA -0.03 0.10 0.47 -0.51 4.44 4.47 1co4A12 PRO 35 HB3 -0.02 0.06 0.05 -0.04 2.02 2.07 1co4A12 PRO 35 HG3 -0.03 0.06 -0.04 -0.04 2.03 1.98 1co4A12 PRO 35 HD3 -0.07 0.15 0.18 -0.04 3.65 3.87 1co4A12 PRO 35 HB2 -0.02 0.01 0.07 -0.04 2.28 2.30 1co4A12 PRO 35 HG2 -0.02 0.04 0.00 -0.04 2.03 2.01 1co4A12 PRO 35 HD2 -0.04 0.11 0.19 -0.04 3.68 3.90 1co4A12 ARG 36 H -0.01 0.16 0.12 -0.55 8.46 8.18 1co4A12 ARG 36 HA -0.01 0.01 0.36 -0.75 4.34 3.95 1co4A12 ARG 36 HB3 -0.01 0.14 0.25 -0.04 1.80 2.14 1co4A12 ARG 36 HG3 -0.01 0.00 0.15 -0.04 1.67 1.78 1co4A12 ARG 36 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.16 1co4A12 ARG 36 HB2 -0.01 -0.07 -0.35 -0.04 1.90 1.43 1co4A12 ARG 36 HG2 -0.01 -0.01 0.07 -0.04 1.67 1.68 1co4A12 ARG 36 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1co4A12 GLY 37 H -0.01 -0.03 -0.58 -0.55 8.43 7.26 1co4A12 GLY 37 HA2 -0.01 0.08 0.37 -0.51 4.01 3.95 1co4A12 GLY 37 HA3 -0.01 0.05 0.28 -0.51 4.01 3.82 1co4A12 ARG 38 H 0.00 0.23 0.04 -0.55 8.46 8.18 1co4A12 ARG 38 HA 0.02 -0.02 0.28 -0.75 4.34 3.86 1co4A12 ARG 38 HB3 0.01 0.07 -0.40 -0.04 1.80 1.43 1co4A12 ARG 38 HG3 0.02 -0.05 -0.23 -0.04 1.67 1.37 1co4A12 ARG 38 HD3 0.00 0.05 -0.03 -0.04 3.22 3.20 1co4A12 ARG 38 HB2 0.01 -0.01 0.28 -0.04 1.90 2.14 1co4A12 ARG 38 HG2 0.01 0.01 -0.31 -0.04 1.67 1.34 1co4A12 ARG 38 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.10 1co4A12 PRO 39 HA 0.02 0.15 0.54 -0.51 4.44 4.63 1co4A12 PRO 39 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 1co4A12 PRO 39 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 1co4A12 PRO 39 HD3 0.00 0.20 -0.06 -0.04 3.65 3.75 1co4A12 PRO 39 HB2 0.01 -0.00 -0.09 -0.04 2.28 2.15 1co4A12 PRO 39 HG2 0.00 0.03 -0.01 -0.04 2.03 2.01 1co4A12 PRO 39 HD2 0.00 -0.07 0.14 -0.04 3.68 3.71 1co4A12 PRO 40 HA 0.01 0.21 0.55 -0.51 4.44 4.69 1co4A12 PRO 40 HB3 0.01 0.19 0.10 -0.04 2.02 2.28 1co4A12 PRO 40 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 1co4A12 PRO 40 HD3 0.02 0.17 0.24 -0.04 3.65 4.04 1co4A12 PRO 40 HB2 0.00 0.03 0.06 -0.04 2.28 2.34 1co4A12 PRO 40 HG2 0.01 -0.07 0.14 -0.04 2.03 2.08 1co4A12 PRO 40 HD2 0.01 0.04 0.17 -0.04 3.68 3.87 1co4A12 THR 41 H 0.00 0.13 0.05 -0.55 8.28 7.91 1co4A12 THR 41 HA 0.00 -0.02 0.38 -0.75 4.39 4.00 1co4A12 THR 41 HB -0.00 0.15 0.31 -0.04 4.32 4.74 1co4A12 THR 41 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.12 1co4A12 THR 42 H -0.00 0.64 -0.24 -0.55 8.28 8.14 1co4A12 THR 42 HA -0.00 0.10 0.30 -0.75 4.39 4.04 1co4A12 THR 42 HB -0.00 0.14 0.07 -0.04 4.32 4.49 1co4A12 THR 42 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.18