============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 2 1.000 9.578 -11.244 6.370 -99.200 -91.000 PHE 22 1.000 0.576 0.670 5.347 -99.200 -91.000 PHE 29 1.000 2.458 -5.203 13.324 -99.200 -91.000 PHE 48 1.000 2.045 15.144 9.321 -99.200 -91.000 HIS 76 0.900 -0.354 -9.605 11.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cm3A1 MET 1 HA 0.06 0.14 0.40 -0.75 4.52 4.37 1cm3A1 MET 1 HB2 0.02 -0.03 0.04 -0.04 2.15 2.14 1cm3A1 MET 1 HB3 0.02 -0.02 0.05 -0.04 2.03 2.04 1cm3A1 MET 1 HG2 -0.00 -0.01 -0.12 -0.04 2.63 2.45 1cm3A1 MET 1 HG3 0.00 -0.00 -0.40 -0.04 2.56 2.11 1cm3A1 MET 1 HE3 0.00 -0.00 -0.09 -0.04 2.10 1.97 1cm3A1 PHE 2 H 0.12 0.53 0.31 -0.55 8.34 8.75 1cm3A1 PHE 2 HA -0.01 0.15 0.82 -0.75 4.62 4.82 1cm3A1 PHE 2 HB2 -0.02 -0.01 -0.18 -0.04 3.15 2.90 1cm3A1 PHE 2 HB3 -0.03 -0.02 -0.08 -0.04 3.06 2.88 1cm3A1 PHE 2 HD2 -0.03 0.02 -0.08 -0.04 7.28 7.16 1cm3A1 PHE 2 HE2 -0.03 -0.00 -0.04 -0.04 7.38 7.27 1cm3A1 PHE 2 HZ -0.02 0.00 -0.01 -0.04 7.32 7.25 1cm3A1 GLN 3 H -0.57 0.24 0.20 -0.55 8.47 7.79 1cm3A1 GLN 3 HE21 -0.08 0.00 -0.12 -0.04 6.97 6.72 1cm3A1 GLN 3 HE22 -0.04 0.01 -0.10 -0.04 7.69 7.51 1cm3A1 GLN 3 HA -0.03 0.41 1.11 -0.75 4.36 5.10 1cm3A1 GLN 3 HB2 -0.14 -0.03 -0.08 -0.04 2.15 1.86 1cm3A1 GLN 3 HB3 -0.07 0.00 -0.12 -0.04 2.02 1.80 1cm3A1 GLN 3 HG2 -0.02 -0.01 -0.08 -0.04 2.40 2.25 1cm3A1 GLN 3 HG3 -0.05 -0.13 -0.62 -0.04 2.39 1.54 1cm3A1 GLN 4 H -0.03 0.62 0.34 -0.55 8.47 8.86 1cm3A1 GLN 4 HE21 0.02 0.07 0.03 -0.04 6.97 7.05 1cm3A1 GLN 4 HE22 0.04 -0.03 -0.01 -0.04 7.69 7.65 1cm3A1 GLN 4 HA -0.09 0.09 0.84 -0.75 4.36 4.44 1cm3A1 GLN 4 HB2 -0.00 -0.03 -0.36 -0.04 2.15 1.72 1cm3A1 GLN 4 HB3 0.05 0.01 -0.02 -0.04 2.02 2.01 1cm3A1 GLN 4 HG2 0.00 0.21 0.08 -0.04 2.40 2.65 1cm3A1 GLN 4 HG3 -0.03 -0.02 0.13 -0.04 2.39 2.43 1cm3A1 GLU 5 H -0.03 0.12 0.21 -0.55 8.60 8.35 1cm3A1 GLU 5 HA -0.00 0.28 1.08 -0.75 4.29 4.89 1cm3A1 GLU 5 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.09 1cm3A1 GLU 5 HB3 -0.01 0.03 0.00 -0.04 1.99 1.97 1cm3A1 GLU 5 HG2 -0.02 0.03 -0.10 -0.04 2.34 2.21 1cm3A1 GLU 5 HG3 -0.03 -0.06 -0.07 -0.04 2.34 2.14 1cm3A1 VAL 6 H -0.00 0.61 0.35 -0.55 8.24 8.66 1cm3A1 VAL 6 HA 0.01 0.06 0.58 -0.75 4.13 4.02 1cm3A1 VAL 6 HB 0.03 0.04 -0.12 -0.04 2.12 2.03 1cm3A1 VAL 6 HG13 0.02 0.00 -0.10 -0.04 0.97 0.86 1cm3A1 VAL 6 HG23 0.02 0.07 -0.01 -0.04 0.95 0.98 1cm3A1 THR 7 H 0.00 0.16 0.13 -0.55 8.28 8.03 1cm3A1 THR 7 HA -0.01 0.24 1.02 -0.75 4.39 4.88 1cm3A1 THR 7 HB -0.00 -0.02 0.05 -0.04 4.32 4.31 1cm3A1 THR 7 HG23 -0.01 0.03 -0.30 -0.04 1.22 0.91 1cm3A1 ILE 8 H -0.02 0.77 0.22 -0.55 8.25 8.67 1cm3A1 ILE 8 HA -0.02 0.15 0.62 -0.75 4.18 4.18 1cm3A1 ILE 8 HB -0.03 0.01 0.14 -0.04 1.89 1.97 1cm3A1 ILE 8 HG12 -0.06 0.03 -0.10 -0.04 1.49 1.33 1cm3A1 ILE 8 HG13 -0.05 0.06 -0.04 -0.04 1.21 1.14 1cm3A1 ILE 8 HG23 -0.03 0.01 -0.21 -0.04 0.93 0.66 1cm3A1 ILE 8 HD13 -0.08 -0.01 -0.09 -0.04 0.88 0.65 1cm3A1 THR 9 H -0.01 0.30 0.18 -0.55 8.28 8.21 1cm3A1 THR 9 HA -0.01 0.10 0.93 -0.75 4.39 4.66 1cm3A1 THR 9 HB -0.00 -0.04 0.11 -0.04 4.32 4.34 1cm3A1 THR 9 HG23 -0.00 0.02 -0.15 -0.04 1.22 1.05 1cm3A1 ALA 10 H -0.01 0.03 0.02 -0.55 8.40 7.90 1cm3A1 PRO 11 HA -0.00 0.08 0.45 -0.51 4.44 4.46 1cm3A1 PRO 11 HB2 -0.00 -0.01 0.04 -0.04 2.28 2.27 1cm3A1 PRO 11 HB3 -0.00 0.03 0.15 -0.04 2.02 2.16 1cm3A1 PRO 11 HG2 0.00 -0.01 0.14 -0.04 2.03 2.12 1cm3A1 PRO 11 HG3 0.00 0.02 0.12 -0.04 2.03 2.13 1cm3A1 PRO 11 HD2 0.00 0.19 0.30 -0.04 3.68 4.13 1cm3A1 PRO 11 HD3 0.00 0.17 0.26 -0.04 3.65 4.04 1cm3A1 ASN 12 H -0.00 0.23 -0.19 -0.55 8.53 8.01 1cm3A1 ASN 12 HD21 0.00 -0.05 0.01 -0.04 7.03 6.96 1cm3A1 ASN 12 HD22 0.00 0.00 -0.01 -0.04 7.74 7.70 1cm3A1 ASN 12 HA -0.00 0.18 0.79 -0.75 4.76 4.97 1cm3A1 ASN 12 HB2 0.00 0.05 0.04 -0.04 2.88 2.93 1cm3A1 ASN 12 HB3 -0.00 -0.07 0.14 -0.04 2.79 2.81 1cm3A1 GLY 13 H -0.01 0.38 -0.61 -0.55 8.43 7.64 1cm3A1 GLY 13 HA2 -0.02 0.06 0.09 -0.51 4.01 3.63 1cm3A1 GLY 13 HA3 -0.02 0.10 0.42 -0.51 4.01 4.00 1cm3A1 LEU 14 H -0.04 0.75 0.19 -0.55 8.37 8.72 1cm3A1 LEU 14 HA -0.04 0.07 0.64 -0.75 4.35 4.26 1cm3A1 LEU 14 HB2 -0.12 0.01 0.05 -0.04 1.64 1.54 1cm3A1 LEU 14 HB3 -0.09 0.01 0.21 -0.04 1.64 1.74 1cm3A1 LEU 14 HG -0.07 -0.07 -0.13 -0.04 1.64 1.32 1cm3A1 LEU 14 HD13 -0.09 0.02 -0.16 -0.04 0.93 0.66 1cm3A1 LEU 14 HD23 -0.38 0.00 -0.04 -0.04 0.89 0.44 1cm3A1 ASP 15 H -0.01 0.32 -0.23 -0.55 8.40 7.94 1cm3A1 ASP 15 HA -0.00 0.21 0.68 -0.75 4.63 4.77 1cm3A1 ASP 15 HB2 0.01 -0.16 0.15 -0.04 2.71 2.67 1cm3A1 ASP 15 HB3 -0.00 0.25 0.05 -0.04 2.70 2.96 1cm3A1 THR 16 H 0.01 0.17 0.11 -0.55 8.28 8.03 1cm3A1 THR 16 HA 0.02 0.07 0.33 -0.75 4.39 4.06 1cm3A1 THR 16 HB 0.02 -0.12 0.15 -0.04 4.32 4.33 1cm3A1 THR 16 HG23 0.02 0.02 -0.04 -0.04 1.22 1.18 1cm3A1 ARG 17 H 0.02 0.11 -0.00 -0.55 8.46 8.03 1cm3A1 ARG 17 HA 0.02 0.03 0.40 -0.75 4.34 4.04 1cm3A1 ARG 17 HB2 0.02 -0.01 0.12 -0.04 1.90 1.99 1cm3A1 ARG 17 HB3 0.02 0.05 0.10 -0.04 1.80 1.93 1cm3A1 ARG 17 HG2 0.02 0.01 -0.15 -0.04 1.67 1.51 1cm3A1 ARG 17 HG3 0.02 -0.01 0.04 -0.04 1.67 1.67 1cm3A1 ARG 17 HD2 0.01 -0.00 0.01 -0.04 3.22 3.20 1cm3A1 ARG 17 HD3 0.01 0.01 -0.00 -0.04 3.22 3.20 1cm3A1 PRO 18 HA 0.05 0.03 0.43 -0.51 4.44 4.44 1cm3A1 PRO 18 HB2 0.01 0.11 0.01 -0.04 2.28 2.37 1cm3A1 PRO 18 HB3 0.03 0.02 0.03 -0.04 2.02 2.06 1cm3A1 PRO 18 HG2 0.01 0.08 0.02 -0.04 2.03 2.10 1cm3A1 PRO 18 HG3 0.02 -0.03 0.03 -0.04 2.03 2.01 1cm3A1 PRO 18 HD2 0.01 0.27 -0.22 -0.04 3.68 3.71 1cm3A1 PRO 18 HD3 0.02 0.00 0.07 -0.04 3.65 3.69 1cm3A1 ALA 19 H 0.03 0.73 -0.34 -0.55 8.40 8.27 1cm3A1 ALA 19 HA 0.05 0.04 0.36 -0.75 4.34 4.03 1cm3A1 ALA 19 HB3 0.01 0.07 -0.13 -0.04 1.41 1.32 1cm3A1 ALA 20 H 0.04 0.63 -0.11 -0.55 8.40 8.42 1cm3A1 ALA 20 HA 0.03 -0.01 0.42 -0.75 4.34 4.02 1cm3A1 ALA 20 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1cm3A1 GLN 21 H 0.06 0.50 -0.21 -0.55 8.47 8.28 1cm3A1 GLN 21 HE21 0.03 0.00 -0.03 -0.04 6.97 6.93 1cm3A1 GLN 21 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.64 1cm3A1 GLN 21 HA 0.03 0.01 0.43 -0.75 4.36 4.07 1cm3A1 GLN 21 HB2 0.04 0.07 0.12 -0.04 2.15 2.33 1cm3A1 GLN 21 HB3 0.08 0.14 0.14 -0.04 2.02 2.34 1cm3A1 GLN 21 HG2 0.05 0.01 -0.09 -0.04 2.40 2.32 1cm3A1 GLN 21 HG3 0.02 -0.03 0.04 -0.04 2.39 2.38 1cm3A1 PHE 22 H 0.20 0.56 -0.21 -0.55 8.34 8.34 1cm3A1 PHE 22 HA 0.03 -0.00 0.36 -0.75 4.62 4.26 1cm3A1 PHE 22 HB2 0.02 0.06 0.09 -0.04 3.15 3.28 1cm3A1 PHE 22 HB3 0.01 0.13 0.18 -0.04 3.06 3.34 1cm3A1 PHE 22 HD2 0.02 0.04 -0.12 -0.04 7.28 7.18 1cm3A1 PHE 22 HE2 0.03 0.04 -0.05 -0.04 7.38 7.36 1cm3A1 PHE 22 HZ 0.02 -0.03 -0.10 -0.04 7.32 7.17 1cm3A1 VAL 23 H 0.19 0.60 -0.12 -0.55 8.24 8.35 1cm3A1 VAL 23 HA 0.04 0.22 0.42 -0.75 4.13 4.05 1cm3A1 VAL 23 HB 0.03 0.06 0.13 -0.04 2.12 2.30 1cm3A1 VAL 23 HG13 -0.03 -0.07 -0.18 -0.04 0.97 0.66 1cm3A1 VAL 23 HG23 0.11 0.06 -0.08 -0.04 0.95 1.01 1cm3A1 LYS 24 H 0.00 0.52 -0.27 -0.55 8.42 8.12 1cm3A1 LYS 24 HA -0.04 0.00 0.36 -0.75 4.32 3.89 1cm3A1 LYS 24 HB2 -0.02 0.05 0.12 -0.04 1.87 1.98 1cm3A1 LYS 24 HB3 -0.02 0.10 0.13 -0.04 1.79 1.95 1cm3A1 LYS 24 HG2 -0.05 -0.00 -0.13 -0.04 1.46 1.24 1cm3A1 LYS 24 HG3 -0.04 -0.03 0.04 -0.04 1.46 1.38 1cm3A1 LYS 24 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 1cm3A1 LYS 24 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1cm3A1 LYS 24 HE2 -0.01 0.05 0.00 -0.04 2.99 2.99 1cm3A1 LYS 24 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 1cm3A1 GLU 25 H -0.06 0.53 -0.21 -0.55 8.60 8.31 1cm3A1 GLU 25 HA -0.10 0.01 0.44 -0.75 4.29 3.88 1cm3A1 GLU 25 HB2 -0.14 0.13 0.14 -0.04 2.09 2.18 1cm3A1 GLU 25 HB3 -0.02 -0.08 0.00 -0.04 1.99 1.85 1cm3A1 GLU 25 HG2 -0.04 -0.07 0.01 -0.04 2.34 2.20 1cm3A1 GLU 25 HG3 -0.01 0.12 -0.01 -0.04 2.34 2.41 1cm3A1 ALA 26 H -0.18 0.61 -0.17 -0.55 8.40 8.11 1cm3A1 ALA 26 HA 0.07 -0.03 0.32 -0.75 4.34 3.94 1cm3A1 ALA 26 HB3 -0.17 0.01 -0.04 -0.04 1.41 1.16 1cm3A1 LYS 27 H -0.06 0.53 -0.25 -0.55 8.42 8.09 1cm3A1 LYS 27 HA -0.02 0.03 0.45 -0.75 4.32 4.03 1cm3A1 LYS 27 HB2 -0.06 0.15 0.12 -0.04 1.87 2.04 1cm3A1 LYS 27 HB3 -0.05 -0.08 0.08 -0.04 1.79 1.70 1cm3A1 LYS 27 HG2 -0.03 -0.08 0.09 -0.04 1.46 1.41 1cm3A1 LYS 27 HG3 -0.03 0.24 0.11 -0.04 1.46 1.73 1cm3A1 LYS 27 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.56 1cm3A1 LYS 27 HD3 -0.04 -0.05 0.03 -0.04 1.68 1.58 1cm3A1 LYS 27 HE2 -0.04 0.03 0.09 -0.04 2.99 3.03 1cm3A1 LYS 27 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.90 1cm3A1 GLY 28 H -0.14 0.34 -0.67 -0.55 8.43 7.42 1cm3A1 GLY 28 HA2 -0.20 -0.00 0.41 -0.51 4.01 3.70 1cm3A1 GLY 28 HA3 -0.39 0.01 0.29 -0.51 4.01 3.40 1cm3A1 PHE 29 H -0.02 0.47 -0.44 -0.55 8.34 7.80 1cm3A1 PHE 29 HA -0.05 0.05 0.81 -0.75 4.62 4.67 1cm3A1 PHE 29 HB2 -0.05 0.21 0.04 -0.04 3.15 3.31 1cm3A1 PHE 29 HB3 -0.04 -0.26 -0.02 -0.04 3.06 2.71 1cm3A1 PHE 29 HD2 -0.08 0.01 -0.01 -0.04 7.28 7.16 1cm3A1 PHE 29 HE2 -0.12 -0.02 -0.15 -0.04 7.38 7.04 1cm3A1 PHE 29 HZ -0.35 -0.02 -0.09 -0.04 7.32 6.82 1cm3A1 THR 30 H 0.11 0.03 0.12 -0.55 8.28 7.99 1cm3A1 THR 30 HA 0.03 0.27 0.59 -0.75 4.39 4.52 1cm3A1 THR 30 HB 0.02 0.01 0.07 -0.04 4.32 4.38 1cm3A1 THR 30 HG23 0.00 0.03 0.01 -0.04 1.22 1.22 1cm3A1 SER 31 H 0.09 -0.09 -0.16 -0.55 8.46 7.74 1cm3A1 SER 31 HA 0.03 0.02 0.36 -0.75 4.49 4.15 1cm3A1 SER 31 HB2 0.01 0.07 -0.29 -0.04 3.95 3.70 1cm3A1 SER 31 HB3 0.01 0.07 -0.39 -0.04 3.93 3.59 1cm3A1 GLU 32 H 0.02 0.57 0.33 -0.55 8.60 8.97 1cm3A1 GLU 32 HA 0.03 0.10 0.59 -0.75 4.29 4.25 1cm3A1 GLU 32 HB2 0.02 0.03 0.19 -0.04 2.09 2.29 1cm3A1 GLU 32 HB3 0.02 -0.02 0.29 -0.04 1.99 2.25 1cm3A1 GLU 32 HG2 0.02 -0.01 -0.22 -0.04 2.34 2.09 1cm3A1 GLU 32 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 1cm3A1 ILE 33 H 0.03 0.19 0.21 -0.55 8.25 8.14 1cm3A1 ILE 33 HA 0.03 0.34 1.16 -0.75 4.18 4.95 1cm3A1 ILE 33 HB 0.03 -0.10 0.07 -0.04 1.89 1.85 1cm3A1 ILE 33 HG12 -0.02 -0.07 -0.25 -0.04 1.49 1.10 1cm3A1 ILE 33 HG13 0.02 0.15 -0.50 -0.04 1.21 0.84 1cm3A1 ILE 33 HG23 0.03 0.02 -0.17 -0.04 0.93 0.77 1cm3A1 ILE 33 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 1cm3A1 THR 34 H 0.04 0.90 0.39 -0.55 8.28 9.06 1cm3A1 THR 34 HA 0.05 0.18 1.06 -0.75 4.39 4.93 1cm3A1 THR 34 HB 0.03 -0.03 0.03 -0.04 4.32 4.31 1cm3A1 THR 34 HG23 0.03 0.01 -0.20 -0.04 1.22 1.01 1cm3A1 VAL 35 H 0.06 0.75 0.36 -0.55 8.24 8.86 1cm3A1 VAL 35 HA 0.06 0.27 1.02 -0.75 4.13 4.72 1cm3A1 VAL 35 HB 0.05 0.00 0.05 -0.04 2.12 2.18 1cm3A1 VAL 35 HG13 -0.03 0.00 -0.17 -0.04 0.97 0.73 1cm3A1 VAL 35 HG23 0.18 -0.02 -0.14 -0.04 0.95 0.94 1cm3A1 THR 36 H 0.02 0.65 0.32 -0.55 8.28 8.71 1cm3A1 THR 36 HA 0.01 0.44 1.05 -0.75 4.39 5.14 1cm3A1 THR 36 HB 0.00 -0.07 0.06 -0.04 4.32 4.28 1cm3A1 THR 36 HG23 0.00 -0.02 -0.39 -0.04 1.22 0.77 1cm3A1 SER 37 H -0.00 0.82 0.20 -0.55 8.46 8.94 1cm3A1 SER 37 HA -0.01 0.22 0.91 -0.75 4.49 4.86 1cm3A1 SER 37 HB2 -0.02 0.04 -0.12 -0.04 3.95 3.80 1cm3A1 SER 37 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.92 1cm3A1 ASN 38 H -0.01 0.26 0.17 -0.55 8.53 8.41 1cm3A1 ASN 38 HD21 -0.00 -0.02 0.08 -0.04 7.03 7.04 1cm3A1 ASN 38 HD22 -0.00 0.00 0.04 -0.04 7.74 7.74 1cm3A1 ASN 38 HA -0.01 0.05 0.38 -0.75 4.76 4.42 1cm3A1 ASN 38 HB2 -0.01 0.02 0.04 -0.04 2.88 2.89 1cm3A1 ASN 38 HB3 -0.00 0.12 -0.02 -0.04 2.79 2.85 1cm3A1 GLY 39 H -0.00 0.05 -0.29 -0.55 8.43 7.64 1cm3A1 GLY 39 HA2 -0.00 -0.02 0.24 -0.51 4.01 3.71 1cm3A1 GLY 39 HA3 -0.00 0.12 0.37 -0.51 4.01 3.98 1cm3A1 LYS 40 H 0.00 0.50 -0.66 -0.55 8.42 7.71 1cm3A1 LYS 40 HA 0.01 0.07 0.78 -0.75 4.32 4.42 1cm3A1 LYS 40 HB2 0.00 0.15 0.20 -0.04 1.87 2.18 1cm3A1 LYS 40 HB3 0.01 0.02 -0.02 -0.04 1.79 1.75 1cm3A1 LYS 40 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 1cm3A1 LYS 40 HG3 0.00 -0.03 0.04 -0.04 1.46 1.44 1cm3A1 LYS 40 HD2 0.00 -0.06 0.00 -0.04 1.69 1.60 1cm3A1 LYS 40 HD3 0.00 0.18 0.03 -0.04 1.68 1.85 1cm3A1 LYS 40 HE2 -0.00 -0.00 0.09 -0.04 2.99 3.03 1cm3A1 LYS 40 HE3 -0.00 -0.03 0.07 -0.04 2.99 2.99 1cm3A1 SER 41 H 0.01 0.16 0.19 -0.55 8.46 8.28 1cm3A1 SER 41 HA 0.02 0.41 1.18 -0.75 4.49 5.34 1cm3A1 SER 41 HB2 0.02 -0.03 0.02 -0.04 3.95 3.92 1cm3A1 SER 41 HB3 0.02 -0.04 -0.05 -0.04 3.93 3.82 1cm3A1 ALA 42 H 0.03 0.59 0.34 -0.55 8.40 8.81 1cm3A1 ALA 42 HA 0.03 0.06 0.66 -0.75 4.34 4.35 1cm3A1 ALA 42 HB3 0.04 0.02 -0.21 -0.04 1.41 1.21 1cm3A1 SER 43 H 0.04 0.11 0.15 -0.55 8.46 8.22 1cm3A1 SER 43 HA 0.05 0.26 0.76 -0.75 4.49 4.80 1cm3A1 SER 43 HB2 0.03 0.06 0.15 -0.04 3.95 4.15 1cm3A1 SER 43 HB3 0.04 -0.04 0.17 -0.04 3.93 4.06 1cm3A1 ALA 44 H 0.07 0.71 0.28 -0.55 8.40 8.92 1cm3A1 ALA 44 HA 0.19 0.12 0.35 -0.75 4.34 4.25 1cm3A1 ALA 44 HB3 0.16 0.01 -0.07 -0.04 1.41 1.47 1cm3A1 LYS 45 H 0.04 0.03 -0.38 -0.55 8.42 7.56 1cm3A1 LYS 45 HA 0.01 0.26 0.68 -0.75 4.32 4.52 1cm3A1 LYS 45 HB2 0.01 -0.05 0.01 -0.04 1.87 1.80 1cm3A1 LYS 45 HB3 -0.01 0.04 0.13 -0.04 1.79 1.91 1cm3A1 LYS 45 HG2 0.01 0.06 -0.34 -0.04 1.46 1.15 1cm3A1 LYS 45 HG3 0.02 -0.14 -0.06 -0.04 1.46 1.25 1cm3A1 LYS 45 HD2 0.01 -0.10 0.02 -0.04 1.69 1.59 1cm3A1 LYS 45 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 1cm3A1 LYS 45 HE2 0.05 0.28 -0.02 -0.04 2.99 3.25 1cm3A1 LYS 45 HE3 0.04 -0.19 0.04 -0.04 2.99 2.84 1cm3A1 SER 46 H 0.03 0.37 -0.54 -0.55 8.46 7.78 1cm3A1 SER 46 HA -0.10 0.18 0.94 -0.75 4.49 4.76 1cm3A1 SER 46 HB2 0.00 0.09 -0.06 -0.04 3.95 3.94 1cm3A1 SER 46 HB3 0.03 0.06 0.15 -0.04 3.93 4.12 1cm3A1 LEU 47 H -0.20 0.26 0.05 -0.55 8.37 7.93 1cm3A1 LEU 47 HA -0.01 0.15 0.33 -0.75 4.35 4.07 1cm3A1 LEU 47 HB2 -0.10 0.07 0.06 -0.04 1.64 1.62 1cm3A1 LEU 47 HB3 -0.31 -0.03 0.08 -0.04 1.64 1.34 1cm3A1 LEU 47 HG 0.04 0.01 -0.18 -0.04 1.64 1.47 1cm3A1 LEU 47 HD13 0.02 0.02 -0.13 -0.04 0.93 0.80 1cm3A1 LEU 47 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 1cm3A1 PHE 48 H -0.36 0.07 -0.17 -0.55 8.34 7.32 1cm3A1 PHE 48 HA 0.01 0.11 0.30 -0.75 4.62 4.30 1cm3A1 PHE 48 HB2 0.02 -0.06 0.06 -0.04 3.15 3.12 1cm3A1 PHE 48 HB3 0.01 0.08 -0.02 -0.04 3.06 3.09 1cm3A1 PHE 48 HD2 0.01 0.02 -0.02 -0.04 7.28 7.25 1cm3A1 PHE 48 HE2 0.01 0.03 -0.00 -0.04 7.38 7.37 1cm3A1 PHE 48 HZ 0.01 0.03 0.00 -0.04 7.32 7.32 1cm3A1 LYS 49 H 0.14 0.05 -0.20 -0.55 8.42 7.85 1cm3A1 LYS 49 HA 0.08 0.11 0.45 -0.75 4.32 4.21 1cm3A1 LYS 49 HB2 0.06 0.05 0.16 -0.04 1.87 2.10 1cm3A1 LYS 49 HB3 0.05 0.01 0.10 -0.04 1.79 1.92 1cm3A1 LYS 49 HG2 0.07 0.07 0.05 -0.04 1.46 1.60 1cm3A1 LYS 49 HG3 0.11 -0.07 0.02 -0.04 1.46 1.48 1cm3A1 LYS 49 HD2 0.05 -0.01 0.09 -0.04 1.69 1.77 1cm3A1 LYS 49 HD3 0.06 0.04 0.04 -0.04 1.68 1.77 1cm3A1 LYS 49 HE2 0.07 -0.02 0.04 -0.04 2.99 3.04 1cm3A1 LYS 49 HE3 0.05 -0.02 0.11 -0.04 2.99 3.09 1cm3A1 LEU 50 H 0.06 0.38 -0.30 -0.55 8.37 7.96 1cm3A1 LEU 50 HA 0.03 0.02 0.29 -0.75 4.35 3.93 1cm3A1 LEU 50 HB2 0.05 0.16 0.07 -0.04 1.64 1.89 1cm3A1 LEU 50 HB3 0.03 0.05 0.03 -0.04 1.64 1.71 1cm3A1 LEU 50 HG -0.04 -0.00 -0.04 -0.04 1.64 1.51 1cm3A1 LEU 50 HD13 0.03 0.00 -0.11 -0.04 0.93 0.82 1cm3A1 LEU 50 HD23 0.06 -0.00 -0.07 -0.04 0.89 0.84 1cm3A1 GLN 51 H 0.07 0.43 -0.29 -0.55 8.47 8.13 1cm3A1 GLN 51 HE21 0.15 0.12 0.00 -0.04 6.97 7.21 1cm3A1 GLN 51 HE22 0.17 -0.07 -0.04 -0.04 7.69 7.70 1cm3A1 GLN 51 HA 0.02 0.07 0.37 -0.75 4.36 4.07 1cm3A1 GLN 51 HB2 0.09 0.14 0.10 -0.04 2.15 2.45 1cm3A1 GLN 51 HB3 0.05 -0.05 0.07 -0.04 2.02 2.05 1cm3A1 GLN 51 HG2 0.04 -0.03 0.02 -0.04 2.40 2.40 1cm3A1 GLN 51 HG3 0.06 0.11 0.02 -0.04 2.39 2.54 1cm3A1 THR 52 H 0.04 0.32 -0.64 -0.55 8.28 7.45 1cm3A1 THR 52 HA 0.02 0.07 0.63 -0.75 4.39 4.35 1cm3A1 THR 52 HB 0.02 -0.08 0.11 -0.04 4.32 4.33 1cm3A1 THR 52 HG23 0.04 0.00 0.03 -0.04 1.22 1.25 1cm3A1 LEU 53 H 0.01 0.39 -0.29 -0.55 8.37 7.93 1cm3A1 LEU 53 HA 0.00 0.08 0.59 -0.75 4.35 4.27 1cm3A1 LEU 53 HB2 -0.01 0.14 -0.01 -0.04 1.64 1.72 1cm3A1 LEU 53 HB3 -0.01 -0.07 -0.10 -0.04 1.64 1.42 1cm3A1 LEU 53 HG 0.01 0.08 -0.08 -0.04 1.64 1.60 1cm3A1 LEU 53 HD13 -0.00 -0.02 -0.17 -0.04 0.93 0.70 1cm3A1 LEU 53 HD23 0.01 -0.00 -0.29 -0.04 0.89 0.56 1cm3A1 GLY 54 H -0.01 0.15 0.05 -0.55 8.43 8.08 1cm3A1 GLY 54 HA2 -0.01 0.14 0.63 -0.51 4.01 4.26 1cm3A1 GLY 54 HA3 -0.01 0.00 0.36 -0.51 4.01 3.85 1cm3A1 LEU 55 H -0.02 0.40 -0.02 -0.55 8.37 8.18 1cm3A1 LEU 55 HA -0.04 0.21 0.82 -0.75 4.35 4.59 1cm3A1 LEU 55 HB2 -0.05 0.09 0.10 -0.04 1.64 1.74 1cm3A1 LEU 55 HB3 -0.08 -0.08 0.15 -0.04 1.64 1.59 1cm3A1 LEU 55 HG -0.04 0.05 -0.38 -0.04 1.64 1.23 1cm3A1 LEU 55 HD13 -0.11 -0.00 -0.06 -0.04 0.93 0.72 1cm3A1 LEU 55 HD23 -0.07 0.02 -0.21 -0.04 0.89 0.59 1cm3A1 THR 56 H -0.02 0.15 -0.42 -0.55 8.28 7.43 1cm3A1 THR 56 HA -0.02 0.13 0.53 -0.75 4.39 4.28 1cm3A1 THR 56 HB -0.01 0.02 0.05 -0.04 4.32 4.33 1cm3A1 THR 56 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 1cm3A1 GLN 57 H -0.01 0.13 0.02 -0.55 8.47 8.06 1cm3A1 GLN 57 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.92 1cm3A1 GLN 57 HE22 -0.00 -0.06 0.02 -0.04 7.69 7.61 1cm3A1 GLN 57 HA -0.01 0.08 0.28 -0.75 4.36 3.95 1cm3A1 GLN 57 HB2 -0.01 0.22 0.10 -0.04 2.15 2.41 1cm3A1 GLN 57 HB3 -0.01 -0.08 0.09 -0.04 2.02 1.98 1cm3A1 GLN 57 HG2 -0.01 -0.05 -0.27 -0.04 2.40 2.03 1cm3A1 GLN 57 HG3 -0.01 0.02 -0.18 -0.04 2.39 2.18 1cm3A1 GLY 58 H -0.01 0.80 0.33 -0.55 8.43 9.01 1cm3A1 GLY 58 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.81 1cm3A1 GLY 58 HA3 -0.01 0.08 0.62 -0.51 4.01 4.19 1cm3A1 THR 59 H -0.02 0.39 -0.17 -0.55 8.28 7.93 1cm3A1 THR 59 HA -0.01 0.03 0.58 -0.75 4.39 4.23 1cm3A1 THR 59 HB -0.03 -0.03 0.09 -0.04 4.32 4.31 1cm3A1 THR 59 HG23 -0.02 0.05 -0.06 -0.04 1.22 1.15 1cm3A1 VAL 60 H -0.01 0.14 0.25 -0.55 8.24 8.07 1cm3A1 VAL 60 HA -0.01 0.19 0.91 -0.75 4.13 4.46 1cm3A1 VAL 60 HB -0.01 -0.07 0.21 -0.04 2.12 2.21 1cm3A1 VAL 60 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.76 1cm3A1 VAL 60 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.92 1cm3A1 VAL 61 H -0.02 0.74 0.38 -0.55 8.24 8.79 1cm3A1 VAL 61 HA -0.01 0.33 1.23 -0.75 4.13 4.93 1cm3A1 VAL 61 HB -0.02 -0.01 -0.01 -0.04 2.12 2.03 1cm3A1 VAL 61 HG13 -0.05 -0.00 -0.23 -0.04 0.97 0.65 1cm3A1 VAL 61 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 1cm3A1 THR 62 H -0.00 0.64 0.36 -0.55 8.28 8.73 1cm3A1 THR 62 HA 0.00 0.21 1.00 -0.75 4.39 4.84 1cm3A1 THR 62 HB -0.00 -0.06 0.10 -0.04 4.32 4.32 1cm3A1 THR 62 HG23 -0.02 -0.00 -0.23 -0.04 1.22 0.93 1cm3A1 ILE 63 H 0.02 0.75 0.34 -0.55 8.25 8.82 1cm3A1 ILE 63 HA 0.07 0.30 1.08 -0.75 4.18 4.88 1cm3A1 ILE 63 HB 0.08 -0.01 0.17 -0.04 1.89 2.09 1cm3A1 ILE 63 HG12 0.13 0.01 -0.13 -0.04 1.49 1.47 1cm3A1 ILE 63 HG13 0.07 0.02 -0.22 -0.04 1.21 1.04 1cm3A1 ILE 63 HG23 0.10 -0.01 -0.11 -0.04 0.93 0.87 1cm3A1 ILE 63 HD13 0.22 -0.01 -0.21 -0.04 0.88 0.84 1cm3A1 SER 64 H 0.04 0.74 0.34 -0.55 8.46 9.04 1cm3A1 SER 64 HA 0.04 0.34 1.15 -0.75 4.49 5.27 1cm3A1 SER 64 HB2 0.02 -0.06 0.03 -0.04 3.95 3.90 1cm3A1 SER 64 HB3 0.02 0.02 -0.01 -0.04 3.93 3.91 1cm3A1 ALA 65 H 0.07 0.65 0.41 -0.55 8.40 8.99 1cm3A1 ALA 65 HA 0.03 0.41 1.05 -0.75 4.34 5.08 1cm3A1 ALA 65 HB3 0.01 -0.02 -0.07 -0.04 1.41 1.30 1cm3A1 GLU 66 H 0.02 0.64 0.23 -0.55 8.60 8.96 1cm3A1 GLU 66 HA 0.03 0.18 0.85 -0.75 4.29 4.61 1cm3A1 GLU 66 HB2 0.03 0.06 -0.03 -0.04 2.09 2.11 1cm3A1 GLU 66 HB3 0.02 -0.01 0.19 -0.04 1.99 2.15 1cm3A1 GLU 66 HG2 0.02 0.01 0.01 -0.04 2.34 2.33 1cm3A1 GLU 66 HG3 0.02 -0.06 -0.17 -0.04 2.34 2.09 1cm3A1 GLY 67 H 0.02 0.36 0.19 -0.55 8.43 8.45 1cm3A1 GLY 67 HA2 0.02 0.16 0.34 -0.51 4.01 4.01 1cm3A1 GLY 67 HA3 0.02 0.03 0.63 -0.51 4.01 4.18 1cm3A1 GLU 68 H 0.02 0.22 0.13 -0.55 8.60 8.42 1cm3A1 GLU 68 HA 0.01 0.16 0.37 -0.75 4.29 4.07 1cm3A1 GLU 68 HB2 0.01 0.07 0.11 -0.04 2.09 2.24 1cm3A1 GLU 68 HB3 0.01 0.05 0.14 -0.04 1.99 2.14 1cm3A1 GLU 68 HG2 0.02 -0.09 0.08 -0.04 2.34 2.31 1cm3A1 GLU 68 HG3 0.02 0.02 -0.12 -0.04 2.34 2.22 1cm3A1 ASP 69 H 0.02 0.01 -0.27 -0.55 8.40 7.62 1cm3A1 ASP 69 HA -0.01 0.29 0.92 -0.75 4.63 5.08 1cm3A1 ASP 69 HB2 0.12 0.01 0.17 -0.04 2.71 2.97 1cm3A1 ASP 69 HB3 0.07 0.12 -0.02 -0.04 2.70 2.83 1cm3A1 GLU 70 H -0.02 0.45 -0.36 -0.55 8.60 8.12 1cm3A1 GLU 70 HA -0.07 0.03 0.11 -0.75 4.29 3.60 1cm3A1 GLU 70 HB2 0.05 0.14 -0.21 -0.04 2.09 2.03 1cm3A1 GLU 70 HB3 0.01 -0.15 -0.15 -0.04 1.99 1.65 1cm3A1 GLU 70 HG2 -0.01 0.04 0.04 -0.04 2.34 2.36 1cm3A1 GLU 70 HG3 0.00 0.00 -0.12 -0.04 2.34 2.18 1cm3A1 GLN 71 H -0.19 0.16 -0.21 -0.55 8.47 7.68 1cm3A1 GLN 71 HE21 -0.15 -0.01 -0.04 -0.04 6.97 6.73 1cm3A1 GLN 71 HE22 -0.05 0.03 -0.01 -0.04 7.69 7.61 1cm3A1 GLN 71 HA -1.15 0.12 0.41 -0.75 4.36 2.98 1cm3A1 GLN 71 HB2 -0.57 0.07 0.07 -0.04 2.15 1.68 1cm3A1 GLN 71 HB3 -0.31 -0.03 0.07 -0.04 2.02 1.71 1cm3A1 GLN 71 HG2 -0.39 0.00 -0.24 -0.04 2.40 1.73 1cm3A1 GLN 71 HG3 -1.19 -0.00 -0.01 -0.04 2.39 1.15 1cm3A1 LYS 72 H -0.18 0.10 -0.17 -0.55 8.42 7.61 1cm3A1 LYS 72 HA -0.09 0.07 0.33 -0.75 4.32 3.88 1cm3A1 LYS 72 HB2 0.18 0.06 -0.03 -0.04 1.87 2.04 1cm3A1 LYS 72 HB3 0.08 0.03 0.07 -0.04 1.79 1.93 1cm3A1 LYS 72 HG2 -0.00 0.12 0.12 -0.04 1.46 1.66 1cm3A1 LYS 72 HG3 0.06 0.05 0.05 -0.04 1.46 1.58 1cm3A1 LYS 72 HD2 -0.12 -0.23 0.03 -0.04 1.69 1.32 1cm3A1 LYS 72 HD3 -0.03 0.08 0.06 -0.04 1.68 1.74 1cm3A1 LYS 72 HE2 -0.01 0.06 0.01 -0.04 2.99 3.01 1cm3A1 LYS 72 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 1cm3A1 ALA 73 H -0.35 0.47 -0.30 -0.55 8.40 7.68 1cm3A1 ALA 73 HA -2.33 0.07 0.29 -0.75 4.34 1.62 1cm3A1 ALA 73 HB3 -0.45 0.01 -0.05 -0.04 1.41 0.88 1cm3A1 VAL 74 H -0.21 0.51 -0.18 -0.55 8.24 7.82 1cm3A1 VAL 74 HA -0.03 0.02 0.28 -0.75 4.13 3.64 1cm3A1 VAL 74 HB 0.23 0.06 0.06 -0.04 2.12 2.43 1cm3A1 VAL 74 HG13 0.19 -0.02 -0.20 -0.04 0.97 0.90 1cm3A1 VAL 74 HG23 0.13 0.05 -0.16 -0.04 0.95 0.93 1cm3A1 GLU 75 H -0.15 0.60 -0.15 -0.55 8.60 8.36 1cm3A1 GLU 75 HA -0.01 0.02 0.37 -0.75 4.29 3.93 1cm3A1 GLU 75 HB2 -0.19 0.04 0.12 -0.04 2.09 2.02 1cm3A1 GLU 75 HB3 -0.18 -0.03 -0.00 -0.04 1.99 1.74 1cm3A1 GLU 75 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 1cm3A1 GLU 75 HG3 -0.22 0.19 0.06 -0.04 2.34 2.32 1cm3A1 HIS 76 H -0.06 0.59 -0.19 -0.55 8.41 8.21 1cm3A1 HIS 76 HA 0.02 0.02 0.44 -0.75 4.63 4.36 1cm3A1 HIS 76 HB2 -0.03 0.17 0.13 -0.04 3.26 3.49 1cm3A1 HIS 76 HB3 0.15 -0.03 -0.01 -0.04 3.20 3.26 1cm3A1 HIS 76 HD2 0.07 -0.01 0.00 -0.04 6.97 6.98 1cm3A1 HIS 76 HE1 0.05 -0.06 -0.01 -0.04 7.75 7.70 1cm3A1 LEU 77 H -0.03 0.52 -0.19 -0.55 8.37 8.12 1cm3A1 LEU 77 HA 0.04 0.03 0.43 -0.75 4.35 4.10 1cm3A1 LEU 77 HB2 -0.01 0.07 0.06 -0.04 1.64 1.72 1cm3A1 LEU 77 HB3 0.08 -0.05 -0.04 -0.04 1.64 1.59 1cm3A1 LEU 77 HG -0.15 0.16 -0.01 -0.04 1.64 1.60 1cm3A1 LEU 77 HD13 -0.17 -0.02 -0.12 -0.04 0.93 0.58 1cm3A1 LEU 77 HD23 -0.47 -0.01 -0.14 -0.04 0.89 0.23 1cm3A1 VAL 78 H 0.05 0.64 -0.14 -0.55 8.24 8.24 1cm3A1 VAL 78 HA 0.10 0.03 0.39 -0.75 4.13 3.90 1cm3A1 VAL 78 HB 0.04 0.10 0.13 -0.04 2.12 2.35 1cm3A1 VAL 78 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 1cm3A1 VAL 78 HG23 0.07 0.00 -0.07 -0.04 0.95 0.91 1cm3A1 LYS 79 H 0.04 0.43 -0.23 -0.55 8.42 8.10 1cm3A1 LYS 79 HA 0.03 0.03 0.35 -0.75 4.32 3.97 1cm3A1 LYS 79 HB2 -0.01 0.06 0.13 -0.04 1.87 2.00 1cm3A1 LYS 79 HB3 0.03 0.12 0.15 -0.04 1.79 2.05 1cm3A1 LYS 79 HG2 0.03 -0.01 -0.15 -0.04 1.46 1.29 1cm3A1 LYS 79 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1cm3A1 LYS 79 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 1cm3A1 LYS 79 HD3 0.02 0.02 -0.02 -0.04 1.68 1.65 1cm3A1 LYS 79 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.93 1cm3A1 LYS 79 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1cm3A1 LEU 80 H 0.10 0.54 -0.18 -0.55 8.37 8.28 1cm3A1 LEU 80 HA 0.09 -0.00 0.34 -0.75 4.35 4.02 1cm3A1 LEU 80 HB2 0.11 0.09 0.12 -0.04 1.64 1.92 1cm3A1 LEU 80 HB3 0.18 0.08 0.14 -0.04 1.64 1.99 1cm3A1 LEU 80 HG 0.18 -0.04 -0.15 -0.04 1.64 1.59 1cm3A1 LEU 80 HD13 0.08 -0.02 -0.01 -0.04 0.93 0.94 1cm3A1 LEU 80 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.84 1cm3A1 MET 81 H 0.18 0.59 -0.27 -0.55 8.47 8.42 1cm3A1 MET 81 HA 0.09 -0.04 0.32 -0.75 4.52 4.14 1cm3A1 MET 81 HB2 0.19 0.08 0.10 -0.04 2.15 2.48 1cm3A1 MET 81 HB3 0.08 0.11 0.10 -0.04 2.03 2.29 1cm3A1 MET 81 HG2 -0.03 -0.03 -0.16 -0.04 2.63 2.38 1cm3A1 MET 81 HG3 -0.02 -0.00 -0.23 -0.04 2.56 2.26 1cm3A1 MET 81 HE3 -0.47 -0.01 -0.10 -0.04 2.10 1.49 1cm3A1 ALA 82 H 0.06 0.53 -0.19 -0.55 8.40 8.25 1cm3A1 ALA 82 HA 0.02 0.04 0.47 -0.75 4.34 4.11 1cm3A1 ALA 82 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 1cm3A1 GLU 83 H 0.05 0.36 -0.37 -0.55 8.60 8.09 1cm3A1 GLU 83 HA 0.03 0.05 0.60 -0.75 4.29 4.21 1cm3A1 GLU 83 HB2 0.05 0.06 0.13 -0.04 2.09 2.29 1cm3A1 GLU 83 HB3 0.04 -0.12 -0.05 -0.04 1.99 1.81 1cm3A1 GLU 83 HG2 0.03 -0.07 -0.02 -0.04 2.34 2.24 1cm3A1 GLU 83 HG3 0.04 0.21 0.02 -0.04 2.34 2.57 1cm3A1 LEU 84 H 0.05 0.68 0.04 -0.55 8.37 8.60 1cm3A1 LEU 84 HA 0.04 -0.16 0.40 -0.75 4.35 3.87 1cm3A1 LEU 84 HB2 0.05 0.20 0.15 -0.04 1.64 2.00 1cm3A1 LEU 84 HB3 0.02 -0.08 -0.06 -0.04 1.64 1.48 1cm3A1 LEU 84 HG 0.06 -0.15 0.05 -0.04 1.64 1.56 1cm3A1 LEU 84 HD13 0.08 0.05 0.01 -0.04 0.93 1.03 1cm3A1 LEU 84 HD23 0.14 -0.01 -0.10 -0.04 0.89 0.89 1cm3A1 GLU 85 H 0.02 0.03 0.11 -0.55 8.60 8.22 1cm3A1 GLU 85 HA 0.01 0.26 0.57 -0.75 4.29 4.38 1cm3A1 GLU 85 HB2 0.01 -0.05 0.10 -0.04 2.09 2.11 1cm3A1 GLU 85 HB3 0.01 0.07 0.08 -0.04 1.99 2.10 1cm3A1 GLU 85 HG2 0.01 -0.01 0.04 -0.04 2.34 2.35 1cm3A1 GLU 85 HG3 0.02 0.12 0.07 -0.04 2.34 2.51