============================================================================= 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 -3.220 4.264 -2.239 -99.200 -91.000 HIS 18 0.900 4.829 -1.630 12.326 -99.200 -91.000 HIS 25 0.900 4.292 11.622 9.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1co4A4 MET 1 HA 0.07 -0.19 0.33 -0.75 4.52 3.98 1co4A4 MET 1 HB3 0.04 -0.06 0.20 -0.04 2.03 2.16 1co4A4 MET 1 HG3 0.02 0.08 -0.04 -0.04 2.56 2.58 1co4A4 MET 1 HE3 0.01 -0.04 0.05 -0.04 2.10 2.08 1co4A4 MET 1 HB2 0.05 0.06 0.15 -0.04 2.15 2.37 1co4A4 MET 1 HG2 0.03 -0.09 -0.35 -0.04 2.63 2.18 1co4A4 VAL 2 H 0.12 0.39 0.18 -0.55 8.24 8.38 1co4A4 VAL 2 HA 0.05 0.22 0.86 -0.75 4.13 4.50 1co4A4 VAL 2 HB 0.01 -0.10 -0.08 -0.04 2.12 1.92 1co4A4 VAL 2 HG13 -0.03 -0.03 -0.04 -0.04 0.97 0.83 1co4A4 VAL 2 HG23 0.01 0.01 -0.28 -0.04 0.95 0.64 1co4A4 VAL 3 H 0.06 0.27 0.20 -0.55 8.24 8.22 1co4A4 VAL 3 HA 0.27 0.21 0.95 -0.75 4.13 4.81 1co4A4 VAL 3 HB 0.06 -0.05 0.02 -0.04 2.12 2.11 1co4A4 VAL 3 HG13 0.06 -0.05 -0.17 -0.04 0.97 0.76 1co4A4 VAL 3 HG23 0.06 0.04 -0.16 -0.04 0.95 0.85 1co4A4 ILE 4 H 0.25 0.51 0.19 -0.55 8.25 8.65 1co4A4 ILE 4 HA 0.04 0.16 0.89 -0.75 4.18 4.52 1co4A4 ILE 4 HB 0.08 -0.03 0.05 -0.04 1.89 1.95 1co4A4 ILE 4 HG13 -0.02 0.26 -0.59 -0.04 1.21 0.82 1co4A4 ILE 4 HG23 0.00 -0.00 -0.04 -0.04 0.93 0.85 1co4A4 ILE 4 HD13 -0.34 -0.01 -0.28 -0.04 0.88 0.21 1co4A4 ILE 4 HG12 -0.09 0.01 -0.11 -0.04 1.49 1.26 1co4A4 ASN 5 H 0.03 0.20 0.10 -0.55 8.53 8.31 1co4A4 ASN 5 HA 0.02 0.05 0.41 -0.75 4.76 4.48 1co4A4 ASN 5 HB3 0.05 0.12 -0.00 -0.04 2.79 2.92 1co4A4 ASN 5 HD21 0.03 -0.02 0.07 -0.04 7.03 7.08 1co4A4 ASN 5 HD22 0.02 0.03 -0.01 -0.04 7.74 7.74 1co4A4 ASN 5 HB2 0.03 0.00 0.01 -0.04 2.88 2.88 1co4A4 GLY 6 H 0.05 0.23 0.42 -0.55 8.43 8.58 1co4A4 GLY 6 HA2 0.02 0.18 0.71 -0.51 4.01 4.41 1co4A4 GLY 6 HA3 0.01 -0.03 0.35 -0.51 4.01 3.84 1co4A4 VAL 7 H 0.09 0.55 0.18 -0.55 8.24 8.52 1co4A4 VAL 7 HA -0.08 0.23 1.07 -0.75 4.13 4.60 1co4A4 VAL 7 HB 0.34 -0.05 0.13 -0.04 2.12 2.50 1co4A4 VAL 7 HG13 -0.46 0.03 0.11 -0.04 0.97 0.61 1co4A4 VAL 7 HG23 0.07 -0.03 -0.04 -0.04 0.95 0.91 1co4A4 LYS 8 H -0.38 0.59 0.48 -0.55 8.42 8.56 1co4A4 LYS 8 HA 0.08 0.24 1.18 -0.75 4.32 5.06 1co4A4 LYS 8 HB3 -0.10 -0.06 -0.06 -0.04 1.79 1.53 1co4A4 LYS 8 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 1co4A4 LYS 8 HD3 0.00 0.00 -0.14 -0.04 1.68 1.50 1co4A4 LYS 8 HE3 0.01 0.11 -0.08 -0.04 2.99 2.99 1co4A4 LYS 8 HB2 -0.05 -0.04 -0.10 -0.04 1.87 1.64 1co4A4 LYS 8 HG2 0.05 0.11 0.19 -0.04 1.46 1.77 1co4A4 LYS 8 HD2 -0.03 -0.10 -0.12 -0.04 1.69 1.40 1co4A4 LYS 8 HE2 -0.01 -0.07 -0.11 -0.04 2.99 2.76 1co4A4 TYR 9 H 0.22 0.77 0.46 -0.55 8.29 9.19 1co4A4 TYR 9 HA 0.01 0.09 0.83 -0.75 4.56 4.74 1co4A4 TYR 9 HB3 0.01 0.17 0.20 -0.04 2.98 3.32 1co4A4 TYR 9 HD2 0.01 0.16 -0.24 -0.04 7.15 7.04 1co4A4 TYR 9 HE2 0.00 -0.05 -0.17 -0.04 6.85 6.59 1co4A4 TYR 9 HB2 0.01 -0.07 -0.02 -0.04 3.06 2.93 1co4A4 ALA 10 H 0.14 0.62 0.39 -0.55 8.40 9.00 1co4A4 ALA 10 HA 0.09 0.13 0.45 -0.75 4.34 4.25 1co4A4 ALA 10 HB3 0.06 0.01 -0.08 -0.04 1.41 1.37 1co4A4 CYS 11 H 0.09 0.16 0.14 -0.55 8.50 8.34 1co4A4 CYS 11 HA 0.05 0.25 0.49 -0.75 4.58 4.61 1co4A4 CYS 11 HB3 0.08 0.17 0.02 -0.04 2.97 3.21 1co4A4 CYS 11 HB2 0.01 0.11 0.01 -0.04 2.97 3.06 1co4A4 ASP 12 H 0.01 0.71 0.27 -0.55 8.40 8.85 1co4A4 ASP 12 HA 0.02 0.09 0.41 -0.75 4.63 4.38 1co4A4 ASP 12 HB3 -0.00 -0.02 -0.02 -0.04 2.70 2.62 1co4A4 ASP 12 HB2 0.01 0.23 0.17 -0.04 2.71 3.07 1co4A4 SER 13 H -0.03 0.09 -0.48 -0.55 8.46 7.50 1co4A4 SER 13 HA -0.03 0.26 0.71 -0.75 4.49 4.66 1co4A4 SER 13 HB3 -0.19 0.01 0.10 -0.04 3.93 3.81 1co4A4 SER 13 HB2 -0.10 -0.01 0.02 -0.04 3.95 3.83 1co4A4 CYS 14 H 0.02 0.26 -0.59 -0.55 8.50 7.65 1co4A4 CYS 14 HA 0.05 0.07 0.84 -0.75 4.58 4.78 1co4A4 CYS 14 HB3 0.09 -0.00 -0.07 -0.04 2.97 2.95 1co4A4 CYS 14 HB2 0.08 0.07 0.03 -0.04 2.97 3.11 1co4A4 ILE 15 H 0.04 0.66 0.10 -0.55 8.25 8.50 1co4A4 ILE 15 HA 0.05 0.08 0.27 -0.75 4.18 3.83 1co4A4 ILE 15 HB 0.04 0.01 -0.06 -0.04 1.89 1.83 1co4A4 ILE 15 HG13 0.02 -0.01 -0.02 -0.04 1.21 1.17 1co4A4 ILE 15 HG23 0.02 -0.03 -0.14 -0.04 0.93 0.74 1co4A4 ILE 15 HD13 -0.00 0.01 -0.27 -0.04 0.88 0.57 1co4A4 ILE 15 HG12 0.01 0.03 -0.10 -0.04 1.49 1.39 1co4A4 LYS 16 H 0.03 -0.09 -0.54 -0.55 8.42 7.26 1co4A4 LYS 16 HA 0.02 0.21 0.69 -0.75 4.32 4.49 1co4A4 LYS 16 HB3 -0.01 0.00 -0.03 -0.04 1.79 1.71 1co4A4 LYS 16 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 1co4A4 LYS 16 HD3 -0.01 0.02 0.07 -0.04 1.68 1.71 1co4A4 LYS 16 HE3 -0.00 0.05 0.05 -0.04 2.99 3.05 1co4A4 LYS 16 HB2 0.01 0.15 0.11 -0.04 1.87 2.10 1co4A4 LYS 16 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 1co4A4 LYS 16 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1co4A4 LYS 16 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1co4A4 SER 17 H 0.04 -0.18 -0.55 -0.55 8.46 7.22 1co4A4 SER 17 HA -0.05 0.22 0.75 -0.75 4.49 4.65 1co4A4 SER 17 HB3 0.03 -0.04 0.04 -0.04 3.93 3.91 1co4A4 SER 17 HB2 0.03 -0.12 -0.04 -0.04 3.95 3.78 1co4A4 HIS 18 H 0.12 -0.08 0.27 -0.55 8.41 8.17 1co4A4 HIS 18 HA 0.01 0.11 0.27 -0.75 4.63 4.26 1co4A4 HIS 18 HB3 0.01 -0.05 -0.03 -0.04 3.20 3.08 1co4A4 HIS 18 HD2 0.00 -0.06 0.01 -0.04 6.97 6.88 1co4A4 HIS 18 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.64 1co4A4 HIS 18 HB2 0.01 -0.00 -0.41 -0.04 3.26 2.82 1co4A4 LYS 19 H 0.11 0.13 0.18 -0.55 8.42 8.28 1co4A4 LYS 19 HA 0.07 0.14 0.35 -0.75 4.32 4.13 1co4A4 LYS 19 HB3 0.16 0.04 0.03 -0.04 1.79 1.98 1co4A4 LYS 19 HG3 0.08 0.01 0.07 -0.04 1.46 1.57 1co4A4 LYS 19 HD3 0.18 -0.01 0.01 -0.04 1.68 1.82 1co4A4 LYS 19 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 1co4A4 LYS 19 HB2 0.12 0.00 0.18 -0.04 1.87 2.13 1co4A4 LYS 19 HG2 0.08 0.04 0.03 -0.04 1.46 1.56 1co4A4 LYS 19 HD2 0.09 0.02 0.02 -0.04 1.69 1.78 1co4A4 LYS 19 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 1co4A4 ALA 20 H 0.08 -0.00 -0.74 -0.55 8.40 7.19 1co4A4 ALA 20 HA 0.07 -0.02 0.27 -0.75 4.34 3.90 1co4A4 ALA 20 HB3 0.04 0.04 -0.26 -0.04 1.41 1.18 1co4A4 ALA 21 H 0.01 0.49 -0.49 -0.55 8.40 7.87 1co4A4 ALA 21 HA -0.01 -0.01 0.30 -0.75 4.34 3.86 1co4A4 ALA 21 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.38 1co4A4 GLN 22 H 0.02 0.47 -0.20 -0.55 8.47 8.22 1co4A4 GLN 22 HA 0.00 0.25 0.87 -0.75 4.36 4.73 1co4A4 GLN 22 HB3 -0.01 -0.06 0.16 -0.04 2.02 2.07 1co4A4 GLN 22 HG3 -0.01 0.07 0.12 -0.04 2.39 2.53 1co4A4 GLN 22 HE21 -0.00 -0.09 -0.14 -0.04 6.97 6.69 1co4A4 GLN 22 HE22 -0.01 -0.02 -0.10 -0.04 7.69 7.52 1co4A4 GLN 22 HB2 -0.00 -0.12 -0.07 -0.04 2.15 1.92 1co4A4 GLN 22 HG2 -0.01 -0.10 0.03 -0.04 2.40 2.28 1co4A4 CYS 23 H 0.03 0.34 -0.08 -0.55 8.50 8.24 1co4A4 CYS 23 HA 0.02 -0.15 0.27 -0.75 4.58 3.97 1co4A4 CYS 23 HB3 0.07 0.23 0.19 -0.04 2.97 3.42 1co4A4 CYS 23 HB2 0.13 -0.28 -0.06 -0.04 2.97 2.72 1co4A4 GLU 24 H -0.30 -0.16 0.19 -0.55 8.60 7.78 1co4A4 GLU 24 HA -0.05 0.21 0.44 -0.75 4.29 4.15 1co4A4 GLU 24 HB3 -0.11 -0.12 0.20 -0.04 1.99 1.92 1co4A4 GLU 24 HG3 -0.04 -0.03 0.02 -0.04 2.34 2.24 1co4A4 GLU 24 HB2 -0.13 0.04 -0.15 -0.04 2.09 1.80 1co4A4 GLU 24 HG2 -0.03 0.37 0.32 -0.04 2.34 2.95 1co4A4 HIS 25 H 0.02 -0.03 0.15 -0.55 8.41 8.00 1co4A4 HIS 25 HA 0.01 0.13 0.65 -0.75 4.63 4.66 1co4A4 HIS 25 HB3 0.01 -0.04 0.06 -0.04 3.20 3.19 1co4A4 HIS 25 HD2 0.02 -0.05 0.04 -0.04 6.97 6.93 1co4A4 HIS 25 HE1 0.01 0.04 -0.02 -0.04 7.75 7.73 1co4A4 HIS 25 HB2 0.01 0.02 -0.00 -0.04 3.26 3.25 1co4A4 ASN 26 H 0.11 -0.02 0.14 -0.55 8.53 8.21 1co4A4 ASN 26 HA 0.04 0.25 0.92 -0.75 4.76 5.22 1co4A4 ASN 26 HB3 0.02 0.01 0.04 -0.04 2.79 2.82 1co4A4 ASN 26 HD21 0.01 -0.05 0.03 -0.04 7.03 6.98 1co4A4 ASN 26 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 1co4A4 ASN 26 HB2 0.04 -0.14 0.22 -0.04 2.88 2.96 1co4A4 ASP 27 H 0.04 -0.02 0.15 -0.55 8.40 8.02 1co4A4 ASP 27 HA 0.02 0.08 0.32 -0.75 4.63 4.29 1co4A4 ASP 27 HB3 0.01 0.03 0.15 -0.04 2.70 2.85 1co4A4 ASP 27 HB2 0.01 -0.07 0.15 -0.04 2.71 2.75 1co4A4 ARG 28 H 0.01 0.03 0.10 -0.55 8.46 8.04 1co4A4 ARG 28 HA -0.00 0.01 0.39 -0.75 4.34 3.99 1co4A4 ARG 28 HB3 -0.00 -0.01 0.07 -0.04 1.80 1.81 1co4A4 ARG 28 HG3 -0.02 0.04 0.11 -0.04 1.67 1.76 1co4A4 ARG 28 HD3 -0.08 -0.04 -0.04 -0.04 3.22 3.02 1co4A4 ARG 28 HB2 -0.02 -0.01 -0.52 -0.04 1.90 1.31 1co4A4 ARG 28 HG2 -0.03 -0.11 0.03 -0.04 1.67 1.52 1co4A4 ARG 28 HD2 -0.05 -0.02 -0.12 -0.04 3.22 2.99 1co4A4 PRO 29 HA 0.01 0.10 0.59 -0.51 4.44 4.64 1co4A4 PRO 29 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 1co4A4 PRO 29 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 1co4A4 PRO 29 HD3 -0.00 0.10 0.22 -0.04 3.65 3.92 1co4A4 PRO 29 HB2 0.01 0.12 0.02 -0.04 2.28 2.39 1co4A4 PRO 29 HG2 0.00 0.01 0.11 -0.04 2.03 2.12 1co4A4 PRO 29 HD2 -0.00 0.02 0.23 -0.04 3.68 3.88 1co4A4 LEU 30 H 0.02 0.12 0.20 -0.55 8.37 8.17 1co4A4 LEU 30 HA 0.05 0.05 0.70 -0.75 4.35 4.39 1co4A4 LEU 30 HB3 0.04 -0.01 -0.02 -0.04 1.64 1.60 1co4A4 LEU 30 HG 0.09 0.01 0.00 -0.04 1.64 1.71 1co4A4 LEU 30 HD13 0.06 -0.04 -0.26 -0.04 0.93 0.65 1co4A4 LEU 30 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 1co4A4 LEU 30 HB2 0.03 0.08 0.03 -0.04 1.64 1.74 1co4A4 LYS 31 H 0.09 0.62 0.36 -0.55 8.42 8.92 1co4A4 LYS 31 HA 0.07 0.14 0.83 -0.75 4.32 4.60 1co4A4 LYS 31 HB3 0.04 0.02 -0.03 -0.04 1.79 1.77 1co4A4 LYS 31 HG3 0.03 -0.01 0.18 -0.04 1.46 1.62 1co4A4 LYS 31 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.56 1co4A4 LYS 31 HE3 0.01 0.10 0.01 -0.04 2.99 3.07 1co4A4 LYS 31 HB2 0.03 -0.05 -0.21 -0.04 1.87 1.59 1co4A4 LYS 31 HG2 0.02 0.15 0.14 -0.04 1.46 1.73 1co4A4 LYS 31 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1co4A4 LYS 31 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 1co4A4 ILE 32 H 0.04 0.14 0.22 -0.55 8.25 8.10 1co4A4 ILE 32 HA -0.14 0.26 1.17 -0.75 4.18 4.72 1co4A4 ILE 32 HB -0.37 0.06 0.16 -0.04 1.89 1.70 1co4A4 ILE 32 HG13 -0.14 0.05 -0.15 -0.04 1.21 0.92 1co4A4 ILE 32 HG23 0.27 -0.02 -0.15 -0.04 0.93 0.98 1co4A4 ILE 32 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.87 1co4A4 ILE 32 HG12 -0.02 -0.05 -0.07 -0.04 1.49 1.31 1co4A4 LEU 33 H -0.47 0.64 0.47 -0.55 8.37 8.47 1co4A4 LEU 33 HA -0.11 0.01 0.36 -0.75 4.35 3.85 1co4A4 LEU 33 HB3 -0.07 -0.03 -0.09 -0.04 1.64 1.41 1co4A4 LEU 33 HG -0.05 -0.06 0.16 -0.04 1.64 1.66 1co4A4 LEU 33 HD13 -0.02 -0.03 0.08 -0.04 0.93 0.92 1co4A4 LEU 33 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1co4A4 LEU 33 HB2 -0.07 0.03 -0.58 -0.04 1.64 0.97 1co4A4 LYS 34 H -0.07 0.15 0.01 -0.55 8.42 7.95 1co4A4 LYS 34 HA -0.09 0.17 0.66 -0.75 4.32 4.31 1co4A4 LYS 34 HB3 -0.06 -0.06 0.11 -0.04 1.79 1.75 1co4A4 LYS 34 HG3 -0.04 0.19 0.11 -0.04 1.46 1.68 1co4A4 LYS 34 HD3 -0.03 -0.09 -0.14 -0.04 1.68 1.39 1co4A4 LYS 34 HE3 -0.02 0.03 -0.10 -0.04 2.99 2.86 1co4A4 LYS 34 HB2 -0.10 0.04 -0.04 -0.04 1.87 1.73 1co4A4 LYS 34 HG2 -0.04 0.08 -0.08 -0.04 1.46 1.38 1co4A4 LYS 34 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.59 1co4A4 LYS 34 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 1co4A4 PRO 35 HA -0.03 0.03 0.62 -0.51 4.44 4.55 1co4A4 PRO 35 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 1co4A4 PRO 35 HG3 -0.03 0.06 -0.03 -0.04 2.03 1.99 1co4A4 PRO 35 HD3 -0.06 0.09 -0.12 -0.04 3.65 3.51 1co4A4 PRO 35 HB2 -0.03 0.00 0.01 -0.04 2.28 2.23 1co4A4 PRO 35 HG2 -0.03 0.08 0.04 -0.04 2.03 2.08 1co4A4 PRO 35 HD2 -0.05 0.16 0.09 -0.04 3.68 3.84 1co4A4 ARG 36 H -0.02 0.16 0.23 -0.55 8.46 8.28 1co4A4 ARG 36 HA -0.02 0.26 0.89 -0.75 4.34 4.72 1co4A4 ARG 36 HB3 -0.02 0.06 0.01 -0.04 1.80 1.81 1co4A4 ARG 36 HG3 -0.01 0.05 -0.30 -0.04 1.67 1.37 1co4A4 ARG 36 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 1co4A4 ARG 36 HB2 -0.01 0.02 0.12 -0.04 1.90 1.98 1co4A4 ARG 36 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.58 1co4A4 ARG 36 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.14 1co4A4 GLY 37 H -0.02 -0.02 -0.07 -0.55 8.43 7.78 1co4A4 GLY 37 HA2 -0.01 0.01 0.35 -0.51 4.01 3.85 1co4A4 GLY 37 HA3 -0.02 0.01 0.27 -0.51 4.01 3.76 1co4A4 ARG 38 H -0.01 -0.07 -0.53 -0.55 8.46 7.29 1co4A4 ARG 38 HA -0.01 -0.02 0.27 -0.75 4.34 3.82 1co4A4 ARG 38 HB3 -0.01 0.09 0.04 -0.04 1.80 1.88 1co4A4 ARG 38 HG3 -0.01 -0.02 -0.02 -0.04 1.67 1.59 1co4A4 ARG 38 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 1co4A4 ARG 38 HB2 -0.01 0.16 -0.39 -0.04 1.90 1.62 1co4A4 ARG 38 HG2 -0.01 -0.03 0.08 -0.04 1.67 1.67 1co4A4 ARG 38 HD2 -0.01 -0.07 0.01 -0.04 3.22 3.11 1co4A4 PRO 39 HA -0.01 0.08 0.51 -0.51 4.44 4.51 1co4A4 PRO 39 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.02 1co4A4 PRO 39 HG3 -0.01 0.00 0.06 -0.04 2.03 2.05 1co4A4 PRO 39 HD3 -0.01 0.06 0.16 -0.04 3.65 3.82 1co4A4 PRO 39 HB2 -0.01 0.12 0.03 -0.04 2.28 2.38 1co4A4 PRO 39 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 1co4A4 PRO 39 HD2 -0.01 0.11 0.19 -0.04 3.68 3.93 1co4A4 PRO 40 HA -0.00 0.14 0.45 -0.51 4.44 4.52 1co4A4 PRO 40 HB3 -0.00 0.05 0.09 -0.04 2.02 2.11 1co4A4 PRO 40 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1co4A4 PRO 40 HD3 -0.01 0.15 0.19 -0.04 3.65 3.94 1co4A4 PRO 40 HB2 -0.00 -0.08 0.08 -0.04 2.28 2.23 1co4A4 PRO 40 HG2 -0.01 0.03 -0.00 -0.04 2.03 2.01 1co4A4 PRO 40 HD2 -0.01 0.08 0.14 -0.04 3.68 3.85 1co4A4 THR 41 H -0.00 0.05 -0.02 -0.55 8.28 7.76 1co4A4 THR 41 HA -0.00 0.14 0.50 -0.75 4.39 4.27 1co4A4 THR 41 HB -0.00 0.19 0.01 -0.04 4.32 4.48 1co4A4 THR 41 HG23 -0.00 0.04 -0.06 -0.04 1.22 1.15 1co4A4 THR 42 H -0.00 0.18 0.05 -0.55 8.28 7.96 1co4A4 THR 42 HA -0.00 0.10 0.18 -0.75 4.39 3.91 1co4A4 THR 42 HB -0.00 0.04 0.08 -0.04 4.32 4.40 1co4A4 THR 42 HG23 -0.00 0.02 0.06 -0.04 1.22 1.25