============================================================================= 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 -3.401 4.438 -2.400 -99.200 -91.000 HIS 18 0.900 3.705 -2.161 11.437 -99.200 -91.000 HIS 25 0.900 4.723 11.497 9.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1co4A5 MET 1 HA 0.07 -0.26 0.25 -0.75 4.52 3.83 1co4A5 MET 1 HB3 0.05 -0.20 -0.01 -0.04 2.03 1.83 1co4A5 MET 1 HG3 0.01 -0.13 -0.20 -0.04 2.56 2.20 1co4A5 MET 1 HE3 -0.00 0.02 0.02 -0.04 2.10 2.09 1co4A5 MET 1 HB2 0.03 0.03 0.04 -0.04 2.15 2.22 1co4A5 MET 1 HG2 0.02 0.14 -0.15 -0.04 2.63 2.60 1co4A5 VAL 2 H 0.08 0.28 -0.14 -0.55 8.24 7.91 1co4A5 VAL 2 HA 0.02 0.22 0.87 -0.75 4.13 4.49 1co4A5 VAL 2 HB 0.22 -0.12 0.02 -0.04 2.12 2.20 1co4A5 VAL 2 HG13 0.11 0.01 -0.13 -0.04 0.97 0.93 1co4A5 VAL 2 HG23 0.07 0.01 -0.30 -0.04 0.95 0.68 1co4A5 VAL 3 H -0.05 0.24 0.10 -0.55 8.24 7.98 1co4A5 VAL 3 HA -0.31 0.17 1.00 -0.75 4.13 4.24 1co4A5 VAL 3 HB -0.07 -0.03 0.10 -0.04 2.12 2.08 1co4A5 VAL 3 HG13 -0.10 -0.05 -0.18 -0.04 0.97 0.61 1co4A5 VAL 3 HG23 -0.07 -0.04 -0.07 -0.04 0.95 0.74 1co4A5 ILE 4 H -0.31 0.46 0.19 -0.55 8.25 8.03 1co4A5 ILE 4 HA -0.07 0.16 0.86 -0.75 4.18 4.37 1co4A5 ILE 4 HB -0.09 -0.04 0.05 -0.04 1.89 1.77 1co4A5 ILE 4 HG13 -0.03 0.26 -0.48 -0.04 1.21 0.92 1co4A5 ILE 4 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.84 1co4A5 ILE 4 HD13 -0.17 -0.01 -0.44 -0.04 0.88 0.21 1co4A5 ILE 4 HG12 0.07 -0.01 -0.14 -0.04 1.49 1.36 1co4A5 ASN 5 H -0.04 0.20 0.09 -0.55 8.53 8.23 1co4A5 ASN 5 HA -0.02 0.05 0.40 -0.75 4.76 4.43 1co4A5 ASN 5 HB3 -0.02 0.13 0.01 -0.04 2.79 2.86 1co4A5 ASN 5 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 1co4A5 ASN 5 HD22 -0.00 0.02 -0.00 -0.04 7.74 7.71 1co4A5 ASN 5 HB2 -0.01 0.01 0.01 -0.04 2.88 2.84 1co4A5 GLY 6 H -0.04 0.24 0.42 -0.55 8.43 8.49 1co4A5 GLY 6 HA2 -0.04 0.18 0.74 -0.51 4.01 4.38 1co4A5 GLY 6 HA3 -0.03 -0.03 0.36 -0.51 4.01 3.80 1co4A5 VAL 7 H -0.13 0.56 0.16 -0.55 8.24 8.29 1co4A5 VAL 7 HA -0.09 0.24 1.07 -0.75 4.13 4.59 1co4A5 VAL 7 HB -0.38 -0.04 0.12 -0.04 2.12 1.78 1co4A5 VAL 7 HG13 0.06 0.01 0.07 -0.04 0.97 1.08 1co4A5 VAL 7 HG23 -0.00 0.02 -0.09 -0.04 0.95 0.83 1co4A5 LYS 8 H -0.13 0.64 0.37 -0.55 8.42 8.75 1co4A5 LYS 8 HA -0.25 0.08 0.92 -0.75 4.32 4.31 1co4A5 LYS 8 HB3 -0.07 0.01 -0.14 -0.04 1.79 1.55 1co4A5 LYS 8 HG3 0.01 0.04 0.01 -0.04 1.46 1.48 1co4A5 LYS 8 HD3 0.01 0.02 -0.11 -0.04 1.68 1.56 1co4A5 LYS 8 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.91 1co4A5 LYS 8 HB2 -0.03 0.04 -0.07 -0.04 1.87 1.78 1co4A5 LYS 8 HG2 -0.03 -0.02 -0.02 -0.04 1.46 1.36 1co4A5 LYS 8 HD2 0.02 -0.05 -0.14 -0.04 1.69 1.48 1co4A5 LYS 8 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 1co4A5 TYR 9 H -0.09 0.34 -0.00 -0.55 8.29 7.98 1co4A5 TYR 9 HA 0.01 0.11 1.03 -0.75 4.56 4.96 1co4A5 TYR 9 HB3 0.01 0.05 0.20 -0.04 2.98 3.20 1co4A5 TYR 9 HD2 0.01 -0.03 -0.07 -0.04 7.15 7.02 1co4A5 TYR 9 HE2 0.00 -0.02 -0.06 -0.04 6.85 6.73 1co4A5 TYR 9 HB2 0.01 0.04 0.18 -0.04 3.06 3.25 1co4A5 ALA 10 H 0.13 0.74 0.33 -0.55 8.40 9.06 1co4A5 ALA 10 HA 0.09 0.08 0.37 -0.75 4.34 4.12 1co4A5 ALA 10 HB3 0.07 0.03 -0.14 -0.04 1.41 1.33 1co4A5 CYS 11 H 0.07 0.13 0.14 -0.55 8.50 8.29 1co4A5 CYS 11 HA 0.03 0.20 0.60 -0.75 4.58 4.66 1co4A5 CYS 11 HB3 0.08 0.11 0.03 -0.04 2.97 3.14 1co4A5 CYS 11 HB2 0.03 0.21 -0.02 -0.04 2.97 3.15 1co4A5 ASP 12 H -0.00 0.71 0.24 -0.55 8.40 8.80 1co4A5 ASP 12 HA -0.01 0.09 0.42 -0.75 4.63 4.38 1co4A5 ASP 12 HB3 -0.02 -0.01 0.01 -0.04 2.70 2.64 1co4A5 ASP 12 HB2 -0.01 0.17 0.19 -0.04 2.71 3.01 1co4A5 SER 13 H -0.03 0.08 -0.56 -0.55 8.46 7.40 1co4A5 SER 13 HA -0.06 0.26 0.78 -0.75 4.49 4.72 1co4A5 SER 13 HB3 -0.23 0.02 0.13 -0.04 3.93 3.81 1co4A5 SER 13 HB2 -0.11 0.01 -0.02 -0.04 3.95 3.80 1co4A5 CYS 14 H -0.01 0.23 -0.46 -0.55 8.50 7.70 1co4A5 CYS 14 HA 0.02 0.13 0.77 -0.75 4.58 4.74 1co4A5 CYS 14 HB3 0.08 -0.04 -0.03 -0.04 2.97 2.94 1co4A5 CYS 14 HB2 0.07 0.02 0.04 -0.04 2.97 3.05 1co4A5 ILE 15 H 0.01 0.63 0.11 -0.55 8.25 8.46 1co4A5 ILE 15 HA 0.01 0.10 0.27 -0.75 4.18 3.81 1co4A5 ILE 15 HB 0.03 0.07 -0.08 -0.04 1.89 1.86 1co4A5 ILE 15 HG13 0.03 -0.01 -0.06 -0.04 1.21 1.12 1co4A5 ILE 15 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.68 1co4A5 ILE 15 HD13 0.06 0.02 -0.35 -0.04 0.88 0.57 1co4A5 ILE 15 HG12 0.02 0.04 -0.13 -0.04 1.49 1.38 1co4A5 LYS 16 H -0.03 -0.02 -0.43 -0.55 8.42 7.38 1co4A5 LYS 16 HA -0.07 0.17 0.48 -0.75 4.32 4.14 1co4A5 LYS 16 HB3 -0.04 -0.00 -0.06 -0.04 1.79 1.64 1co4A5 LYS 16 HG3 -0.04 0.03 0.06 -0.04 1.46 1.47 1co4A5 LYS 16 HD3 -0.02 0.03 0.04 -0.04 1.68 1.68 1co4A5 LYS 16 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 1co4A5 LYS 16 HB2 -0.04 0.17 0.08 -0.04 1.87 2.05 1co4A5 LYS 16 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.40 1co4A5 LYS 16 HD2 -0.03 -0.07 -0.13 -0.04 1.69 1.42 1co4A5 LYS 16 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.91 1co4A5 SER 17 H -0.05 0.01 -0.70 -0.55 8.46 7.17 1co4A5 SER 17 HA -0.08 0.24 0.85 -0.75 4.49 4.74 1co4A5 SER 17 HB3 0.02 -0.03 0.05 -0.04 3.93 3.93 1co4A5 SER 17 HB2 0.00 -0.13 0.14 -0.04 3.95 3.91 1co4A5 HIS 18 H 0.05 -0.03 0.27 -0.55 8.41 8.15 1co4A5 HIS 18 HA 0.02 0.10 0.28 -0.75 4.63 4.28 1co4A5 HIS 18 HB3 0.01 -0.06 -0.02 -0.04 3.20 3.09 1co4A5 HIS 18 HD2 0.01 -0.08 0.02 -0.04 6.97 6.87 1co4A5 HIS 18 HE1 0.01 -0.05 0.01 -0.04 7.75 7.67 1co4A5 HIS 18 HB2 0.01 0.00 -0.39 -0.04 3.26 2.84 1co4A5 LYS 19 H 0.10 0.11 0.17 -0.55 8.42 8.24 1co4A5 LYS 19 HA 0.07 0.14 0.35 -0.75 4.32 4.14 1co4A5 LYS 19 HB3 0.08 0.06 0.11 -0.04 1.79 2.00 1co4A5 LYS 19 HG3 0.17 0.08 0.06 -0.04 1.46 1.73 1co4A5 LYS 19 HD3 0.02 0.07 0.08 -0.04 1.68 1.81 1co4A5 LYS 19 HE3 0.03 0.03 0.02 -0.04 2.99 3.02 1co4A5 LYS 19 HB2 0.12 0.06 0.04 -0.04 1.87 2.04 1co4A5 LYS 19 HG2 0.09 -0.24 0.20 -0.04 1.46 1.47 1co4A5 LYS 19 HD2 0.06 -0.04 0.09 -0.04 1.69 1.76 1co4A5 LYS 19 HE2 0.06 0.02 0.02 -0.04 2.99 3.05 1co4A5 ALA 20 H 0.09 -0.00 -0.78 -0.55 8.40 7.16 1co4A5 ALA 20 HA 0.08 -0.06 0.31 -0.75 4.34 3.91 1co4A5 ALA 20 HB3 0.07 0.02 -0.20 -0.04 1.41 1.26 1co4A5 ALA 21 H 0.07 0.41 -0.64 -0.55 8.40 7.68 1co4A5 ALA 21 HA 0.03 -0.02 0.29 -0.75 4.34 3.88 1co4A5 ALA 21 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 1co4A5 GLN 22 H 0.03 0.53 -0.49 -0.55 8.47 8.00 1co4A5 GLN 22 HA 0.01 0.24 0.67 -0.75 4.36 4.52 1co4A5 GLN 22 HB3 0.00 0.01 -0.17 -0.04 2.02 1.82 1co4A5 GLN 22 HG3 -0.02 -0.06 0.03 -0.04 2.39 2.31 1co4A5 GLN 22 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.87 1co4A5 GLN 22 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.58 1co4A5 GLN 22 HB2 -0.01 -0.02 0.17 -0.04 2.15 2.25 1co4A5 GLN 22 HG2 0.00 0.06 -0.09 -0.04 2.40 2.32 1co4A5 CYS 23 H 0.04 0.59 0.12 -0.55 8.50 8.70 1co4A5 CYS 23 HA 0.04 -0.11 0.27 -0.75 4.58 4.02 1co4A5 CYS 23 HB3 0.07 0.34 0.17 -0.04 2.97 3.51 1co4A5 CYS 23 HB2 0.12 -0.21 0.10 -0.04 2.97 2.94 1co4A5 GLU 24 H -0.24 -0.12 0.17 -0.55 8.60 7.86 1co4A5 GLU 24 HA -0.04 0.13 0.41 -0.75 4.29 4.03 1co4A5 GLU 24 HB3 -0.06 0.27 0.07 -0.04 1.99 2.23 1co4A5 GLU 24 HG3 -0.16 -0.09 -0.02 -0.04 2.34 2.03 1co4A5 GLU 24 HB2 -0.08 -0.07 0.22 -0.04 2.09 2.12 1co4A5 GLU 24 HG2 -0.30 -0.15 -0.10 -0.04 2.34 1.74 1co4A5 HIS 25 H 0.04 -0.05 0.13 -0.55 8.41 7.99 1co4A5 HIS 25 HA 0.01 0.16 0.66 -0.75 4.63 4.70 1co4A5 HIS 25 HB3 0.01 -0.11 0.12 -0.04 3.20 3.18 1co4A5 HIS 25 HD2 0.01 -0.07 0.02 -0.04 6.97 6.89 1co4A5 HIS 25 HE1 0.01 0.03 -0.02 -0.04 7.75 7.73 1co4A5 HIS 25 HB2 0.01 0.07 -0.00 -0.04 3.26 3.30 1co4A5 ASN 26 H 0.12 -0.03 0.13 -0.55 8.53 8.21 1co4A5 ASN 26 HA 0.04 0.27 0.98 -0.75 4.76 5.29 1co4A5 ASN 26 HB3 0.03 0.07 0.05 -0.04 2.79 2.89 1co4A5 ASN 26 HD21 0.02 0.05 0.08 -0.04 7.03 7.14 1co4A5 ASN 26 HD22 0.03 0.04 0.08 -0.04 7.74 7.85 1co4A5 ASN 26 HB2 0.03 0.00 0.05 -0.04 2.88 2.92 1co4A5 ASP 27 H 0.04 -0.02 0.15 -0.55 8.40 8.02 1co4A5 ASP 27 HA 0.01 0.07 0.30 -0.75 4.63 4.26 1co4A5 ASP 27 HB3 0.01 0.01 0.16 -0.04 2.70 2.84 1co4A5 ASP 27 HB2 -0.00 -0.06 0.17 -0.04 2.71 2.78 1co4A5 ARG 28 H -0.00 0.04 0.09 -0.55 8.46 8.03 1co4A5 ARG 28 HA -0.01 0.03 0.41 -0.75 4.34 4.01 1co4A5 ARG 28 HB3 -0.01 0.21 0.15 -0.04 1.80 2.11 1co4A5 ARG 28 HG3 -0.02 0.19 0.03 -0.04 1.67 1.83 1co4A5 ARG 28 HD3 -0.02 0.04 0.08 -0.04 3.22 3.28 1co4A5 ARG 28 HB2 -0.04 -0.06 -0.24 -0.04 1.90 1.52 1co4A5 ARG 28 HG2 -0.04 -0.30 -0.06 -0.04 1.67 1.23 1co4A5 ARG 28 HD2 -0.02 0.02 -0.06 -0.04 3.22 3.11 1co4A5 PRO 29 HA -0.01 0.15 0.55 -0.51 4.44 4.62 1co4A5 PRO 29 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1co4A5 PRO 29 HG3 -0.01 0.06 0.08 -0.04 2.03 2.11 1co4A5 PRO 29 HD3 -0.01 0.09 0.21 -0.04 3.65 3.89 1co4A5 PRO 29 HB2 -0.02 0.12 -0.04 -0.04 2.28 2.30 1co4A5 PRO 29 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 1co4A5 PRO 29 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 1co4A5 LEU 30 H -0.01 0.15 0.17 -0.55 8.37 8.13 1co4A5 LEU 30 HA 0.00 -0.01 0.70 -0.75 4.35 4.29 1co4A5 LEU 30 HB3 -0.03 -0.01 0.08 -0.04 1.64 1.63 1co4A5 LEU 30 HG -0.00 0.15 -0.12 -0.04 1.64 1.63 1co4A5 LEU 30 HD13 0.05 -0.06 -0.28 -0.04 0.93 0.60 1co4A5 LEU 30 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78 1co4A5 LEU 30 HB2 0.00 0.05 0.05 -0.04 1.64 1.70 1co4A5 LYS 31 H 0.00 0.65 0.41 -0.55 8.42 8.93 1co4A5 LYS 31 HA -0.05 0.17 0.94 -0.75 4.32 4.62 1co4A5 LYS 31 HB3 0.00 0.13 0.01 -0.04 1.79 1.90 1co4A5 LYS 31 HG3 -0.01 -0.05 -0.04 -0.04 1.46 1.32 1co4A5 LYS 31 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.65 1co4A5 LYS 31 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1co4A5 LYS 31 HB2 -0.00 -0.09 -0.01 -0.04 1.87 1.73 1co4A5 LYS 31 HG2 -0.03 0.05 -0.02 -0.04 1.46 1.43 1co4A5 LYS 31 HD2 -0.01 -0.07 0.14 -0.04 1.69 1.71 1co4A5 LYS 31 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 1co4A5 ILE 32 H -0.03 0.13 0.19 -0.55 8.25 7.99 1co4A5 ILE 32 HA 0.16 0.15 1.00 -0.75 4.18 4.73 1co4A5 ILE 32 HB -0.09 0.02 0.07 -0.04 1.89 1.85 1co4A5 ILE 32 HG13 0.03 -0.01 -0.18 -0.04 1.21 1.00 1co4A5 ILE 32 HG23 -0.25 0.01 -0.08 -0.04 0.93 0.57 1co4A5 ILE 32 HD13 0.18 -0.03 -0.20 -0.04 0.88 0.78 1co4A5 ILE 32 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.40 1co4A5 LEU 33 H 0.34 0.41 0.31 -0.55 8.37 8.89 1co4A5 LEU 33 HA 0.07 0.08 0.68 -0.75 4.35 4.43 1co4A5 LEU 33 HB3 0.07 0.02 -0.05 -0.04 1.64 1.63 1co4A5 LEU 33 HG 0.04 -0.04 -0.06 -0.04 1.64 1.54 1co4A5 LEU 33 HD13 0.03 0.02 -0.06 -0.04 0.93 0.88 1co4A5 LEU 33 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.75 1co4A5 LEU 33 HB2 0.09 -0.09 -0.37 -0.04 1.64 1.23 1co4A5 LYS 34 H 0.05 0.22 -0.00 -0.55 8.42 8.13 1co4A5 LYS 34 HA 0.02 0.05 0.46 -0.75 4.32 4.10 1co4A5 LYS 34 HB3 0.04 0.01 0.04 -0.04 1.79 1.84 1co4A5 LYS 34 HG3 -0.00 -0.03 0.23 -0.04 1.46 1.61 1co4A5 LYS 34 HD3 -0.01 0.05 0.17 -0.04 1.68 1.85 1co4A5 LYS 34 HE3 -0.00 0.08 0.07 -0.04 2.99 3.11 1co4A5 LYS 34 HB2 0.07 0.00 -0.35 -0.04 1.87 1.55 1co4A5 LYS 34 HG2 -0.02 -0.06 0.44 -0.04 1.46 1.79 1co4A5 LYS 34 HD2 0.01 -0.09 0.18 -0.04 1.69 1.75 1co4A5 LYS 34 HE2 0.00 -0.05 0.06 -0.04 2.99 2.96 1co4A5 PRO 35 HA 0.02 0.08 0.55 -0.51 4.44 4.58 1co4A5 PRO 35 HB3 0.02 -0.01 0.13 -0.04 2.02 2.11 1co4A5 PRO 35 HG3 0.03 0.00 0.05 -0.04 2.03 2.07 1co4A5 PRO 35 HD3 0.05 0.10 0.05 -0.04 3.65 3.81 1co4A5 PRO 35 HB2 0.02 0.08 0.25 -0.04 2.28 2.58 1co4A5 PRO 35 HG2 0.03 0.09 0.06 -0.04 2.03 2.17 1co4A5 PRO 35 HD2 0.05 0.01 0.07 -0.04 3.68 3.76 1co4A5 ARG 36 H 0.02 0.57 -0.16 -0.55 8.46 8.34 1co4A5 ARG 36 HA 0.02 -0.01 0.28 -0.75 4.34 3.87 1co4A5 ARG 36 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 1co4A5 ARG 36 HG3 0.01 0.49 -0.07 -0.04 1.67 2.06 1co4A5 ARG 36 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 1co4A5 ARG 36 HB2 0.01 -0.17 0.17 -0.04 1.90 1.87 1co4A5 ARG 36 HG2 0.01 -0.11 -0.56 -0.04 1.67 0.97 1co4A5 ARG 36 HD2 0.01 -0.07 -0.05 -0.04 3.22 3.07 1co4A5 GLY 37 H 0.01 0.00 0.10 -0.55 8.43 8.00 1co4A5 GLY 37 HA2 0.01 0.12 0.48 -0.51 4.01 4.10 1co4A5 GLY 37 HA3 0.01 -0.04 0.34 -0.51 4.01 3.80 1co4A5 ARG 38 H 0.00 0.12 0.05 -0.55 8.46 8.08 1co4A5 ARG 38 HA 0.00 0.31 1.04 -0.75 4.34 4.94 1co4A5 ARG 38 HB3 0.00 0.04 -0.01 -0.04 1.80 1.79 1co4A5 ARG 38 HG3 -0.00 -0.01 0.07 -0.04 1.67 1.69 1co4A5 ARG 38 HD3 -0.00 -0.04 0.04 -0.04 3.22 3.17 1co4A5 ARG 38 HB2 -0.00 0.03 0.04 -0.04 1.90 1.93 1co4A5 ARG 38 HG2 -0.00 -0.04 0.21 -0.04 1.67 1.80 1co4A5 ARG 38 HD2 -0.00 0.06 -0.03 -0.04 3.22 3.21 1co4A5 PRO 39 HA 0.00 0.10 0.52 -0.51 4.44 4.55 1co4A5 PRO 39 HB3 0.00 -0.02 0.05 -0.04 2.02 2.01 1co4A5 PRO 39 HG3 0.00 0.01 -0.01 -0.04 2.03 1.99 1co4A5 PRO 39 HD3 0.00 0.27 -0.21 -0.04 3.65 3.67 1co4A5 PRO 39 HB2 0.00 0.11 -0.03 -0.04 2.28 2.32 1co4A5 PRO 39 HG2 0.00 0.01 0.00 -0.04 2.03 2.01 1co4A5 PRO 39 HD2 0.00 0.10 0.17 -0.04 3.68 3.91 1co4A5 PRO 40 HA -0.00 0.08 0.52 -0.51 4.44 4.53 1co4A5 PRO 40 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1co4A5 PRO 40 HG3 -0.00 0.04 0.07 -0.04 2.03 2.09 1co4A5 PRO 40 HD3 0.00 0.14 0.22 -0.04 3.65 3.97 1co4A5 PRO 40 HB2 -0.00 0.07 -0.08 -0.04 2.28 2.24 1co4A5 PRO 40 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 1co4A5 PRO 40 HD2 0.00 0.08 0.18 -0.04 3.68 3.89 1co4A5 THR 41 H -0.00 0.10 0.13 -0.55 8.28 7.96 1co4A5 THR 41 HA 0.00 0.01 0.37 -0.75 4.39 4.02 1co4A5 THR 41 HB 0.00 -0.00 0.04 -0.04 4.32 4.32 1co4A5 THR 41 HG23 -0.00 0.01 0.07 -0.04 1.22 1.27 1co4A5 THR 42 H 0.00 0.15 0.15 -0.55 8.28 8.03 1co4A5 THR 42 HA 0.00 0.21 0.69 -0.75 4.39 4.54 1co4A5 THR 42 HB 0.00 -0.04 0.05 -0.04 4.32 4.29 1co4A5 THR 42 HG23 0.00 0.04 -0.23 -0.04 1.22 0.99