============================================================================= 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. PHE 3 1.000 1.971 -13.336 -0.752 -99.200 -91.000 HIS 4 0.900 4.805 -15.226 2.558 -99.200 -91.000 TYR 70 0.840 -7.310 -10.293 6.790 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2opvA12 GLY 5 HA2 -0.73 -0.12 0.18 -0.51 4.01 2.84 2opvA12 GLY 5 HA3 -0.80 0.00 0.11 -0.51 4.01 2.81 2opvA12 GLN 6 H -0.14 0.13 -0.02 -0.55 8.47 7.89 2opvA12 GLN 6 HA -0.04 0.28 0.82 -0.75 4.36 4.66 2opvA12 GLN 6 HB2 0.20 0.00 0.06 -0.04 2.15 2.36 2opvA12 GLN 6 HB3 0.08 -0.03 0.13 -0.04 2.02 2.15 2opvA12 GLN 6 HG2 0.02 -0.00 -0.15 -0.04 2.40 2.23 2opvA12 GLN 6 HG3 0.04 -0.02 -0.02 -0.04 2.39 2.35 2opvA12 GLN 6 HE21 -0.06 0.14 -0.44 -0.04 6.97 6.57 2opvA12 GLN 6 HE22 -0.03 -0.03 -0.04 -0.04 7.69 7.55 2opvA12 PHE 7 H -0.48 0.18 -0.54 -0.55 8.34 6.95 2opvA12 PHE 7 HA 0.01 0.06 0.52 -0.75 4.62 4.47 2opvA12 PHE 7 HB2 0.05 -0.16 0.23 -0.04 3.15 3.23 2opvA12 PHE 7 HB3 0.00 0.08 -0.24 -0.04 3.06 2.86 2opvA12 PHE 7 HD2 0.06 -0.07 -0.20 -0.04 7.28 7.03 2opvA12 PHE 7 HE2 0.02 0.08 -0.02 -0.04 7.38 7.42 2opvA12 PHE 7 HZ -0.05 0.06 -0.01 -0.04 7.32 7.27 2opvA12 HIS 8 H 0.53 0.10 0.08 -0.55 8.41 8.57 2opvA12 HIS 8 HA 0.13 -0.12 0.34 -0.75 4.63 4.21 2opvA12 HIS 8 HB2 -0.15 0.43 0.30 -0.04 3.26 3.81 2opvA12 HIS 8 HB3 -0.04 0.03 0.08 -0.04 3.20 3.22 2opvA12 HIS 8 HD2 -0.13 0.06 -0.01 -0.04 6.97 6.85 2opvA12 HIS 8 HE1 0.10 0.02 -0.00 -0.04 7.75 7.82 2opvA12 ASP 9 H 0.15 -0.06 0.02 -0.55 8.40 7.96 2opvA12 ASP 9 HA 0.05 0.16 0.44 -0.75 4.63 4.52 2opvA12 ASP 9 HB2 0.10 0.13 -0.45 -0.04 2.71 2.44 2opvA12 ASP 9 HB3 0.08 -0.12 0.00 -0.04 2.70 2.62 2opvA12 ASN 10 H 0.12 -0.14 0.22 -0.55 8.53 8.19 2opvA12 ASN 10 HA 0.02 0.23 0.68 -0.75 4.76 4.94 2opvA12 ASN 10 HB2 -0.09 0.02 0.16 -0.04 2.88 2.93 2opvA12 ASN 10 HB3 -0.01 0.17 -0.05 -0.04 2.79 2.86 2opvA12 ASN 10 HD21 0.04 0.11 -0.20 -0.04 7.03 6.94 2opvA12 ASN 10 HD22 0.08 0.01 -0.03 -0.04 7.74 7.76 2opvA12 ALA 11 H 0.17 -0.16 0.20 -0.55 8.40 8.06 2opvA12 ALA 11 HA 0.15 0.17 0.78 -0.75 4.34 4.69 2opvA12 ALA 11 HB3 0.28 0.03 0.14 -0.04 1.41 1.82 2opvA12 ASN 12 H 0.11 0.22 0.12 -0.55 8.53 8.44 2opvA12 ASN 12 HA 0.07 0.21 0.81 -0.75 4.76 5.09 2opvA12 ASN 12 HB2 0.60 0.09 0.17 -0.04 2.88 3.70 2opvA12 ASN 12 HB3 0.55 -0.13 -0.05 -0.04 2.79 3.13 2opvA12 ASN 12 HD21 0.18 0.02 -0.00 -0.04 7.03 7.19 2opvA12 ASN 12 HD22 0.07 0.04 -0.08 -0.04 7.74 7.72 2opvA12 GLY 13 H 0.03 0.08 0.09 -0.55 8.43 8.09 2opvA12 GLY 13 HA2 0.01 0.24 0.88 -0.51 4.01 4.63 2opvA12 GLY 13 HA3 0.02 0.06 0.28 -0.51 4.01 3.87 2opvA12 GLY 14 H -0.02 0.21 0.04 -0.55 8.43 8.11 2opvA12 GLY 14 HA2 -0.03 0.05 0.39 -0.51 4.01 3.92 2opvA12 GLY 14 HA3 -0.03 0.12 0.60 -0.51 4.01 4.19 2opvA12 GLN 15 H -0.09 0.48 -0.10 -0.55 8.47 8.21 2opvA12 GLN 15 HA -0.11 0.21 0.86 -0.75 4.36 4.56 2opvA12 GLN 15 HB2 -0.12 -0.05 0.13 -0.04 2.15 2.08 2opvA12 GLN 15 HB3 -0.12 0.06 -0.12 -0.04 2.02 1.80 2opvA12 GLN 15 HG2 -0.07 0.09 -0.08 -0.04 2.40 2.30 2opvA12 GLN 15 HG3 -0.07 -0.05 -0.13 -0.04 2.39 2.09 2opvA12 GLN 15 HE21 -0.06 0.00 -0.03 -0.04 6.97 6.84 2opvA12 GLN 15 HE22 -0.07 0.01 -0.01 -0.04 7.69 7.59 2opvA12 ASN 16 H -0.20 0.26 -0.11 -0.55 8.53 7.93 2opvA12 ASN 16 HA -1.02 0.05 0.43 -0.75 4.76 3.47 2opvA12 ASN 16 HB2 -0.19 0.04 0.15 -0.04 2.88 2.84 2opvA12 ASN 16 HB3 -0.47 0.01 0.09 -0.04 2.79 2.38 2opvA12 ASN 16 HD21 -0.10 0.04 -0.06 -0.04 7.03 6.86 2opvA12 ASN 16 HD22 -0.05 -0.01 -0.12 -0.04 7.74 7.52 2opvA12 GLY 17 H -0.43 0.37 -0.16 -0.55 8.43 7.66 2opvA12 GLY 17 HA2 -0.02 0.11 0.30 -0.51 4.01 3.90 2opvA12 GLY 17 HA3 -0.02 0.18 0.79 -0.51 4.01 4.45 2opvA12 THR 18 H -0.03 0.68 0.31 -0.55 8.28 8.69 2opvA12 THR 18 HA -0.05 0.14 0.84 -0.75 4.39 4.56 2opvA12 THR 18 HB -0.05 -0.00 0.00 -0.04 4.32 4.23 2opvA12 THR 18 HG23 -0.05 0.01 -0.08 -0.04 1.22 1.06 2opvA12 VAL 19 H -0.03 0.19 0.15 -0.55 8.24 8.01 2opvA12 VAL 19 HA -0.00 0.56 1.03 -0.75 4.13 4.97 2opvA12 VAL 19 HB 0.00 0.03 -0.15 -0.04 2.12 1.95 2opvA12 VAL 19 HG13 -0.01 -0.00 0.03 -0.04 0.97 0.94 2opvA12 VAL 19 HG23 0.00 -0.02 -0.25 -0.04 0.95 0.64 2opvA12 GLN 20 H -0.00 0.54 0.24 -0.55 8.47 8.70 2opvA12 GLN 20 HA -0.01 0.16 1.00 -0.75 4.36 4.76 2opvA12 GLN 20 HB2 -0.00 -0.00 0.13 -0.04 2.15 2.23 2opvA12 GLN 20 HB3 -0.01 0.03 -0.04 -0.04 2.02 1.96 2opvA12 GLN 20 HG2 -0.02 0.05 -0.06 -0.04 2.40 2.34 2opvA12 GLN 20 HG3 -0.02 -0.05 -0.29 -0.04 2.39 1.99 2opvA12 GLN 20 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.90 2opvA12 GLN 20 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 2opvA12 GLU 21 H -0.01 0.17 0.10 -0.55 8.60 8.32 2opvA12 GLU 21 HA -0.00 0.54 1.06 -0.75 4.29 5.14 2opvA12 GLU 21 HB2 -0.00 -0.03 0.16 -0.04 2.09 2.17 2opvA12 GLU 21 HB3 -0.00 0.01 -0.00 -0.04 1.99 1.95 2opvA12 GLU 21 HG2 -0.00 0.03 -0.14 -0.04 2.34 2.19 2opvA12 GLU 21 HG3 -0.00 -0.05 -0.15 -0.04 2.34 2.09 2opvA12 ILE 22 H -0.00 0.70 0.41 -0.55 8.25 8.81 2opvA12 ILE 22 HA -0.00 0.14 0.80 -0.75 4.18 4.36 2opvA12 ILE 22 HB 0.00 -0.02 -0.04 -0.04 1.89 1.80 2opvA12 ILE 22 HG12 0.00 0.14 -0.11 -0.04 1.49 1.48 2opvA12 ILE 22 HG13 0.00 -0.01 -0.07 -0.04 1.21 1.09 2opvA12 ILE 22 HG23 0.00 0.01 -0.08 -0.04 0.93 0.83 2opvA12 ILE 22 HD13 -0.00 0.01 -0.26 -0.04 0.88 0.59 2opvA12 MET 23 H -0.00 0.16 0.09 -0.55 8.47 8.17 2opvA12 MET 23 HA -0.00 0.40 0.85 -0.75 4.52 5.01 2opvA12 MET 23 HB2 -0.00 -0.02 0.14 -0.04 2.15 2.23 2opvA12 MET 23 HB3 -0.00 -0.04 -0.08 -0.04 2.03 1.87 2opvA12 MET 23 HG2 -0.00 -0.01 -0.12 -0.04 2.63 2.46 2opvA12 MET 23 HG3 -0.00 -0.01 -0.07 -0.04 2.56 2.43 2opvA12 MET 23 HE3 -0.00 -0.02 -0.30 -0.04 2.10 1.74 2opvA12 ILE 24 H 0.00 0.76 0.19 -0.55 8.25 8.65 2opvA12 ILE 24 HA 0.00 0.18 0.58 -0.75 4.18 4.18 2opvA12 ILE 24 HB 0.00 -0.02 0.07 -0.04 1.89 1.90 2opvA12 ILE 24 HG12 0.00 0.17 -0.14 -0.04 1.49 1.48 2opvA12 ILE 24 HG13 0.00 -0.02 -0.13 -0.04 1.21 1.02 2opvA12 ILE 24 HG23 0.00 0.02 -0.18 -0.04 0.93 0.73 2opvA12 ILE 24 HD13 0.00 0.00 -0.26 -0.04 0.88 0.58 2opvA12 PRO 25 HA 0.00 0.01 0.31 -0.51 4.44 4.25 2opvA12 PRO 25 HB2 0.00 -0.12 0.03 -0.04 2.28 2.14 2opvA12 PRO 25 HB3 0.00 0.04 0.09 -0.04 2.02 2.10 2opvA12 PRO 25 HG2 0.00 0.12 0.08 -0.04 2.03 2.19 2opvA12 PRO 25 HG3 0.00 0.08 0.09 -0.04 2.03 2.16 2opvA12 PRO 25 HD2 0.00 0.08 0.15 -0.04 3.68 3.87 2opvA12 PRO 25 HD3 0.00 0.35 0.31 -0.04 3.65 4.27 2opvA12 ALA 26 H 0.00 0.08 0.02 -0.55 8.40 7.95 2opvA12 ALA 26 HA 0.00 0.35 0.14 -0.75 4.34 4.08 2opvA12 ALA 26 HB3 0.00 -0.03 0.04 -0.04 1.41 1.38 2opvA12 GLY 27 H 0.00 0.08 -0.02 -0.55 8.43 7.94 2opvA12 GLY 27 HA2 0.00 0.17 0.50 -0.51 4.01 4.17 2opvA12 GLY 27 HA3 0.00 0.06 0.29 -0.51 4.01 3.85 2opvA12 LYS 28 H 0.00 0.02 -0.40 -0.55 8.42 7.49 2opvA12 LYS 28 HA 0.00 0.10 0.41 -0.75 4.32 4.07 2opvA12 LYS 28 HB2 0.00 -0.03 0.05 -0.04 1.87 1.85 2opvA12 LYS 28 HB3 0.00 0.10 -0.03 -0.04 1.79 1.83 2opvA12 LYS 28 HG2 0.00 0.05 0.06 -0.04 1.46 1.53 2opvA12 LYS 28 HG3 0.00 -0.10 0.06 -0.04 1.46 1.39 2opvA12 LYS 28 HD2 0.00 0.09 0.12 -0.04 1.69 1.86 2opvA12 LYS 28 HD3 0.00 -0.07 0.07 -0.04 1.68 1.64 2opvA12 LYS 28 HE2 0.00 -0.13 0.03 -0.04 2.99 2.84 2opvA12 LYS 28 HE3 0.00 0.20 0.11 -0.04 2.99 3.26 2opvA12 ALA 29 H 0.00 0.42 -0.62 -0.55 8.40 7.66 2opvA12 ALA 29 HA 0.00 -0.03 0.29 -0.75 4.34 3.84 2opvA12 ALA 29 HB3 0.00 0.07 -0.00 -0.04 1.41 1.44 2opvA12 GLY 30 H 0.00 0.41 -0.51 -0.55 8.43 7.79 2opvA12 GLY 30 HA2 0.00 0.05 0.41 -0.51 4.01 3.96 2opvA12 GLY 30 HA3 0.00 0.11 0.27 -0.51 4.01 3.88 2opvA12 LEU 31 H 0.00 0.52 -0.38 -0.55 8.37 7.97 2opvA12 LEU 31 HA 0.00 0.04 0.57 -0.75 4.35 4.21 2opvA12 LEU 31 HB2 0.00 0.17 0.06 -0.04 1.64 1.83 2opvA12 LEU 31 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.57 2opvA12 LEU 31 HG 0.00 -0.03 -0.01 -0.04 1.64 1.56 2opvA12 LEU 31 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 2opvA12 LEU 31 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 2opvA12 VAL 32 H 0.00 0.24 -0.12 -0.55 8.24 7.81 2opvA12 VAL 32 HA 0.00 0.09 0.37 -0.75 4.13 3.84 2opvA12 VAL 32 HB 0.00 0.03 0.01 -0.04 2.12 2.12 2opvA12 VAL 32 HG13 0.00 0.04 -0.12 -0.04 0.97 0.86 2opvA12 VAL 32 HG23 0.00 -0.00 -0.06 -0.04 0.95 0.84 2opvA12 ILE 33 H 0.00 0.53 -0.18 -0.55 8.25 8.05 2opvA12 ILE 33 HA 0.00 0.08 0.71 -0.75 4.18 4.22 2opvA12 ILE 33 HB 0.00 0.11 0.10 -0.04 1.89 2.05 2opvA12 ILE 33 HG12 0.00 -0.06 -0.03 -0.04 1.49 1.37 2opvA12 ILE 33 HG13 0.00 0.12 0.00 -0.04 1.21 1.29 2opvA12 ILE 33 HG23 0.00 -0.04 -0.04 -0.04 0.93 0.80 2opvA12 ILE 33 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 2opvA12 GLY 34 H 0.00 0.44 -0.17 -0.55 8.43 8.16 2opvA12 GLY 34 HA2 0.00 0.20 0.28 -0.51 4.01 3.99 2opvA12 GLY 34 HA3 0.00 -0.23 0.98 -0.51 4.01 4.26 2opvA12 LYS 35 H 0.00 0.12 0.22 -0.55 8.42 8.21 2opvA12 LYS 35 HA 0.00 0.21 0.49 -0.75 4.32 4.26 2opvA12 LYS 35 HB2 0.00 -0.08 0.14 -0.04 1.87 1.90 2opvA12 LYS 35 HB3 0.00 0.06 0.08 -0.04 1.79 1.90 2opvA12 LYS 35 HG2 0.00 0.03 0.05 -0.04 1.46 1.51 2opvA12 LYS 35 HG3 0.00 0.07 0.06 -0.04 1.46 1.55 2opvA12 LYS 35 HD2 0.00 0.08 0.04 -0.04 1.69 1.77 2opvA12 LYS 35 HD3 0.00 -0.12 0.10 -0.04 1.68 1.63 2opvA12 LYS 35 HE2 0.00 -0.13 0.13 -0.04 2.99 2.95 2opvA12 LYS 35 HE3 0.00 0.06 0.05 -0.04 2.99 3.06 2opvA12 GLY 36 H 0.00 -0.18 -0.07 -0.55 8.43 7.63 2opvA12 GLY 36 HA2 0.00 0.31 0.68 -0.51 4.01 4.49 2opvA12 GLY 36 HA3 0.00 0.04 0.34 -0.51 4.01 3.88 2opvA12 GLY 37 H 0.00 0.13 -0.38 -0.55 8.43 7.64 2opvA12 GLY 37 HA2 0.00 0.14 0.11 -0.51 4.01 3.75 2opvA12 GLY 37 HA3 0.00 0.20 0.52 -0.51 4.01 4.23 2opvA12 GLU 38 H 0.00 -0.15 -0.32 -0.55 8.60 7.59 2opvA12 GLU 38 HA 0.00 0.22 0.58 -0.75 4.29 4.34 2opvA12 GLU 38 HB2 0.00 0.04 -0.00 -0.04 2.09 2.08 2opvA12 GLU 38 HB3 0.00 0.11 0.02 -0.04 1.99 2.08 2opvA12 GLU 38 HG2 0.00 0.11 -0.01 -0.04 2.34 2.40 2opvA12 GLU 38 HG3 0.00 -0.02 -0.08 -0.04 2.34 2.20 2opvA12 THR 39 H 0.00 -0.06 0.06 -0.55 8.28 7.73 2opvA12 THR 39 HA 0.00 0.07 0.37 -0.75 4.39 4.08 2opvA12 THR 39 HB 0.00 0.20 -0.21 -0.04 4.32 4.27 2opvA12 THR 39 HG23 0.00 0.05 -0.10 -0.04 1.22 1.13 2opvA12 ILE 40 H 0.00 0.58 -0.05 -0.55 8.25 8.23 2opvA12 ILE 40 HA 0.00 0.08 0.37 -0.75 4.18 3.88 2opvA12 ILE 40 HB 0.00 0.10 0.26 -0.04 1.89 2.22 2opvA12 ILE 40 HG12 0.00 -0.01 -0.09 -0.04 1.49 1.36 2opvA12 ILE 40 HG13 0.00 -0.01 0.09 -0.04 1.21 1.24 2opvA12 ILE 40 HG23 0.00 0.00 0.04 -0.04 0.93 0.93 2opvA12 ILE 40 HD13 0.00 -0.00 0.06 -0.04 0.88 0.90 2opvA12 LYS 41 H 0.00 0.16 -0.64 -0.55 8.42 7.39 2opvA12 LYS 41 HA 0.00 0.09 0.48 -0.75 4.32 4.14 2opvA12 LYS 41 HB2 0.00 0.05 0.13 -0.04 1.87 2.01 2opvA12 LYS 41 HB3 0.00 0.14 0.15 -0.04 1.79 2.04 2opvA12 LYS 41 HG2 0.00 -0.01 0.09 -0.04 1.46 1.51 2opvA12 LYS 41 HG3 0.00 -0.00 0.04 -0.04 1.46 1.46 2opvA12 LYS 41 HD2 0.00 0.01 -0.09 -0.04 1.69 1.57 2opvA12 LYS 41 HD3 0.00 -0.05 -0.23 -0.04 1.68 1.37 2opvA12 LYS 41 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 2opvA12 LYS 41 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2opvA12 GLN 42 H 0.00 0.40 -0.04 -0.55 8.47 8.29 2opvA12 GLN 42 HA 0.00 0.03 0.46 -0.75 4.36 4.10 2opvA12 GLN 42 HB2 0.00 0.14 0.20 -0.04 2.15 2.45 2opvA12 GLN 42 HB3 0.01 -0.04 0.05 -0.04 2.02 1.99 2opvA12 GLN 42 HG2 0.00 -0.03 0.05 -0.04 2.40 2.39 2opvA12 GLN 42 HG3 0.00 0.22 0.10 -0.04 2.39 2.67 2opvA12 GLN 42 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 2opvA12 GLN 42 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 2opvA12 LEU 43 H 0.01 0.51 -0.20 -0.55 8.37 8.14 2opvA12 LEU 43 HA 0.01 0.00 0.35 -0.75 4.35 3.96 2opvA12 LEU 43 HB2 0.01 0.16 0.07 -0.04 1.64 1.84 2opvA12 LEU 43 HB3 0.01 -0.05 -0.00 -0.04 1.64 1.56 2opvA12 LEU 43 HG 0.01 0.40 -0.02 -0.04 1.64 1.98 2opvA12 LEU 43 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.84 2opvA12 LEU 43 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.76 2opvA12 GLN 44 H 0.01 0.35 -0.30 -0.55 8.47 7.98 2opvA12 GLN 44 HA 0.01 0.08 0.40 -0.75 4.36 4.11 2opvA12 GLN 44 HB2 0.01 0.11 0.18 -0.04 2.15 2.41 2opvA12 GLN 44 HB3 0.01 0.07 0.16 -0.04 2.02 2.22 2opvA12 GLN 44 HG2 0.01 -0.23 0.14 -0.04 2.40 2.28 2opvA12 GLN 44 HG3 0.01 0.32 0.25 -0.04 2.39 2.93 2opvA12 GLN 44 HE21 0.00 0.13 -0.02 -0.04 6.97 7.04 2opvA12 GLN 44 HE22 0.00 -0.07 0.03 -0.04 7.69 7.61 2opvA12 GLU 45 H 0.01 0.28 -0.27 -0.55 8.60 8.07 2opvA12 GLU 45 HA 0.01 0.08 0.44 -0.75 4.29 4.06 2opvA12 GLU 45 HB2 0.01 0.04 0.20 -0.04 2.09 2.30 2opvA12 GLU 45 HB3 0.01 -0.04 0.06 -0.04 1.99 1.97 2opvA12 GLU 45 HG2 0.01 0.37 0.17 -0.04 2.34 2.85 2opvA12 GLU 45 HG3 0.00 -0.07 0.03 -0.04 2.34 2.26 2opvA12 ARG 46 H 0.01 0.73 0.08 -0.55 8.46 8.73 2opvA12 ARG 46 HA 0.01 0.03 0.28 -0.75 4.34 3.90 2opvA12 ARG 46 HB2 0.01 -0.04 0.03 -0.04 1.90 1.86 2opvA12 ARG 46 HB3 0.01 -0.02 0.10 -0.04 1.80 1.85 2opvA12 ARG 46 HG2 0.01 0.19 0.14 -0.04 1.67 1.97 2opvA12 ARG 46 HG3 0.01 0.02 -0.07 -0.04 1.67 1.59 2opvA12 ARG 46 HD2 0.01 -0.04 -0.10 -0.04 3.22 3.05 2opvA12 ARG 46 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.08 2opvA12 ALA 47 H 0.01 0.41 -0.20 -0.55 8.40 8.08 2opvA12 ALA 47 HA 0.02 0.12 0.65 -0.75 4.34 4.38 2opvA12 ALA 47 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 2opvA12 GLY 48 H 0.02 0.20 -0.45 -0.55 8.43 7.65 2opvA12 GLY 48 HA2 0.02 0.13 0.37 -0.51 4.01 4.02 2opvA12 GLY 48 HA3 0.03 -0.03 0.55 -0.51 4.01 4.05 2opvA12 VAL 49 H 0.02 0.19 -0.00 -0.55 8.24 7.89 2opvA12 VAL 49 HA 0.04 0.17 0.84 -0.75 4.13 4.43 2opvA12 VAL 49 HB 0.03 0.05 -0.06 -0.04 2.12 2.09 2opvA12 VAL 49 HG13 0.04 0.00 -0.39 -0.04 0.97 0.59 2opvA12 VAL 49 HG23 0.02 -0.02 -0.25 -0.04 0.95 0.65 2opvA12 LYS 50 H 0.03 0.79 0.34 -0.55 8.42 9.02 2opvA12 LYS 50 HA 0.01 0.16 1.00 -0.75 4.32 4.74 2opvA12 LYS 50 HB2 0.01 0.06 0.02 -0.04 1.87 1.92 2opvA12 LYS 50 HB3 0.02 -0.03 0.17 -0.04 1.79 1.91 2opvA12 LYS 50 HG2 0.01 -0.06 -0.28 -0.04 1.46 1.10 2opvA12 LYS 50 HG3 0.01 0.02 0.00 -0.04 1.46 1.45 2opvA12 LYS 50 HD2 0.00 0.05 -0.02 -0.04 1.69 1.68 2opvA12 LYS 50 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.57 2opvA12 LYS 50 HE2 0.00 -0.05 -0.08 -0.04 2.99 2.83 2opvA12 LYS 50 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 2opvA12 MET 51 H 0.01 0.25 0.09 -0.55 8.47 8.27 2opvA12 MET 51 HA 0.01 0.41 1.14 -0.75 4.52 5.32 2opvA12 MET 51 HB2 0.01 0.03 0.10 -0.04 2.15 2.25 2opvA12 MET 51 HB3 0.01 -0.01 -0.08 -0.04 2.03 1.90 2opvA12 MET 51 HG2 0.01 0.02 -0.13 -0.04 2.63 2.48 2opvA12 MET 51 HG3 0.01 -0.05 -0.43 -0.04 2.56 2.05 2opvA12 MET 51 HE3 0.01 -0.00 -0.12 -0.04 2.10 1.94 2opvA12 ILE 52 H 0.01 0.57 0.19 -0.55 8.25 8.47 2opvA12 ILE 52 HA 0.00 0.17 0.98 -0.75 4.18 4.58 2opvA12 ILE 52 HB 0.00 0.03 -0.01 -0.04 1.89 1.88 2opvA12 ILE 52 HG12 0.00 -0.05 -0.35 -0.04 1.49 1.05 2opvA12 ILE 52 HG13 0.00 0.03 -0.07 -0.04 1.21 1.13 2opvA12 ILE 52 HG23 0.00 0.00 0.14 -0.04 0.93 1.03 2opvA12 ILE 52 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.79 2opvA12 LEU 53 H 0.00 0.25 0.06 -0.55 8.37 8.14 2opvA12 LEU 53 HA 0.00 0.12 0.68 -0.75 4.35 4.40 2opvA12 LEU 53 HB2 0.00 0.02 0.16 -0.04 1.64 1.78 2opvA12 LEU 53 HB3 0.00 -0.03 0.01 -0.04 1.64 1.59 2opvA12 LEU 53 HG 0.00 0.00 -0.11 -0.04 1.64 1.49 2opvA12 LEU 53 HD13 0.00 0.01 -0.14 -0.04 0.93 0.76 2opvA12 LEU 53 HD23 0.00 0.01 -0.18 -0.04 0.89 0.68 2opvA12 ILE 54 H 0.00 0.58 0.26 -0.55 8.25 8.54 2opvA12 ILE 54 HA 0.00 -0.03 0.63 -0.75 4.18 4.03 2opvA12 ILE 54 HB 0.00 0.22 0.28 -0.04 1.89 2.35 2opvA12 ILE 54 HG12 0.00 -0.07 -0.08 -0.04 1.49 1.30 2opvA12 ILE 54 HG13 0.00 0.18 -0.01 -0.04 1.21 1.34 2opvA12 ILE 54 HG23 0.00 -0.04 -0.13 -0.04 0.93 0.72 2opvA12 ILE 54 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 2opvA12 GLN 55 H 0.00 0.26 0.17 -0.55 8.47 8.36 2opvA12 GLN 55 HA 0.00 0.28 0.83 -0.75 4.36 4.72 2opvA12 GLN 55 HB2 0.00 0.06 0.04 -0.04 2.15 2.22 2opvA12 GLN 55 HB3 0.00 0.01 -0.13 -0.04 2.02 1.86 2opvA12 GLN 55 HG2 0.00 0.02 -0.04 -0.04 2.40 2.34 2opvA12 GLN 55 HG3 0.00 -0.11 0.08 -0.04 2.39 2.32 2opvA12 GLN 55 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 2opvA12 GLN 55 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 2opvA12 ASP 56 H 0.00 -0.05 0.15 -0.55 8.40 7.95 2opvA12 ASP 56 HA 0.00 0.27 0.92 -0.75 4.63 5.08 2opvA12 ASP 56 HB2 0.00 -0.03 0.11 -0.04 2.71 2.75 2opvA12 ASP 56 HB3 0.00 0.04 0.07 -0.04 2.70 2.76 2opvA12 GLY 57 H 0.00 -0.05 -0.06 -0.55 8.43 7.78 2opvA12 GLY 57 HA2 0.00 0.16 0.44 -0.51 4.01 4.10 2opvA12 GLY 57 HA3 0.00 0.01 0.33 -0.51 4.01 3.83 2opvA12 SER 58 H 0.00 0.44 -0.92 -0.55 8.46 7.44 2opvA12 SER 58 HA -0.00 0.14 0.81 -0.75 4.49 4.69 2opvA12 SER 58 HB2 0.00 -0.15 -0.19 -0.04 3.95 3.57 2opvA12 SER 58 HB3 0.00 0.13 -0.14 -0.04 3.93 3.88 2opvA12 GLN 59 H -0.00 0.15 0.14 -0.55 8.47 8.22 2opvA12 GLN 59 HA -0.00 0.27 0.88 -0.75 4.36 4.75 2opvA12 GLN 59 HB2 -0.00 0.03 0.07 -0.04 2.15 2.20 2opvA12 GLN 59 HB3 -0.00 0.06 0.05 -0.04 2.02 2.09 2opvA12 GLN 59 HG2 -0.00 0.04 0.00 -0.04 2.40 2.41 2opvA12 GLN 59 HG3 -0.00 -0.01 0.06 -0.04 2.39 2.40 2opvA12 GLN 59 HE21 -0.00 0.02 -0.05 -0.04 6.97 6.90 2opvA12 GLN 59 HE22 -0.00 0.01 -0.06 -0.04 7.69 7.59 2opvA12 ASN 60 H -0.00 0.03 0.02 -0.55 8.53 8.03 2opvA12 ASN 60 HA -0.00 0.19 0.78 -0.75 4.76 4.98 2opvA12 ASN 60 HB2 -0.00 -0.02 0.15 -0.04 2.88 2.97 2opvA12 ASN 60 HB3 -0.00 0.00 0.07 -0.04 2.79 2.82 2opvA12 ASN 60 HD21 -0.00 -0.11 0.00 -0.04 7.03 6.88 2opvA12 ASN 60 HD22 -0.00 0.02 -0.07 -0.04 7.74 7.65 2opvA12 THR 61 H 0.00 0.14 -0.96 -0.55 8.28 6.92 2opvA12 THR 61 HA 0.00 0.13 0.21 -0.75 4.39 3.99 2opvA12 THR 61 HB 0.00 0.16 -0.02 -0.04 4.32 4.42 2opvA12 THR 61 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.05 2opvA12 ASN 62 H 0.00 0.00 -0.69 -0.55 8.53 7.30 2opvA12 ASN 62 HA 0.00 0.17 0.54 -0.75 4.76 4.72 2opvA12 ASN 62 HB2 0.00 -0.02 -0.02 -0.04 2.88 2.80 2opvA12 ASN 62 HB3 0.00 -0.02 0.10 -0.04 2.79 2.83 2opvA12 ASN 62 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 2opvA12 ASN 62 HD22 0.00 0.02 -0.04 -0.04 7.74 7.68 2opvA12 VAL 63 H 0.00 0.50 -0.52 -0.55 8.24 7.67 2opvA12 VAL 63 HA 0.00 0.08 0.79 -0.75 4.13 4.25 2opvA12 VAL 63 HB 0.00 -0.21 0.22 -0.04 2.12 2.09 2opvA12 VAL 63 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.77 2opvA12 VAL 63 HG23 -0.00 0.04 0.05 -0.04 0.95 1.00 2opvA12 ASP 64 H 0.00 0.02 0.09 -0.55 8.40 7.96 2opvA12 ASP 64 HA 0.00 0.19 0.20 -0.75 4.63 4.27 2opvA12 ASP 64 HB2 -0.00 -0.02 0.01 -0.04 2.71 2.66 2opvA12 ASP 64 HB3 -0.00 -0.03 -0.22 -0.04 2.70 2.41 2opvA12 LYS 65 H 0.00 0.50 0.24 -0.55 8.42 8.60 2opvA12 LYS 65 HA 0.00 0.24 0.60 -0.75 4.32 4.41 2opvA12 LYS 65 HB2 0.00 -0.20 0.07 -0.04 1.87 1.70 2opvA12 LYS 65 HB3 0.00 0.04 -0.13 -0.04 1.79 1.67 2opvA12 LYS 65 HG2 0.00 0.23 -0.02 -0.04 1.46 1.63 2opvA12 LYS 65 HG3 0.00 -0.13 -0.07 -0.04 1.46 1.22 2opvA12 LYS 65 HD2 0.00 -0.12 -0.04 -0.04 1.69 1.50 2opvA12 LYS 65 HD3 0.00 0.11 -0.16 -0.04 1.68 1.60 2opvA12 LYS 65 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 2opvA12 LYS 65 HE3 0.00 -0.12 0.00 -0.04 2.99 2.83 2opvA12 PRO 66 HA -0.00 0.11 0.61 -0.51 4.44 4.65 2opvA12 PRO 66 HB2 0.00 -0.03 0.17 -0.04 2.28 2.38 2opvA12 PRO 66 HB3 -0.00 -0.00 0.07 -0.04 2.02 2.05 2opvA12 PRO 66 HG2 0.00 0.00 0.06 -0.04 2.03 2.05 2opvA12 PRO 66 HG3 -0.00 -0.01 0.04 -0.04 2.03 2.02 2opvA12 PRO 66 HD2 0.00 0.46 0.28 -0.04 3.68 4.38 2opvA12 PRO 66 HD3 0.00 0.29 0.24 -0.04 3.65 4.14 2opvA12 LEU 67 H 0.00 0.61 0.38 -0.55 8.37 8.81 2opvA12 LEU 67 HA 0.00 0.21 1.05 -0.75 4.35 4.86 2opvA12 LEU 67 HB2 0.00 0.00 -0.14 -0.04 1.64 1.47 2opvA12 LEU 67 HB3 0.00 -0.02 0.10 -0.04 1.64 1.68 2opvA12 LEU 67 HG 0.00 -0.03 -0.43 -0.04 1.64 1.14 2opvA12 LEU 67 HD13 0.00 0.01 -0.24 -0.04 0.93 0.67 2opvA12 LEU 67 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.70 2opvA12 ARG 68 H 0.00 0.44 0.20 -0.55 8.46 8.55 2opvA12 ARG 68 HA 0.00 0.30 0.98 -0.75 4.34 4.87 2opvA12 ARG 68 HB2 0.00 -0.02 0.16 -0.04 1.90 2.01 2opvA12 ARG 68 HB3 0.00 0.02 -0.09 -0.04 1.80 1.69 2opvA12 ARG 68 HG2 0.00 0.02 -0.16 -0.04 1.67 1.48 2opvA12 ARG 68 HG3 0.00 -0.02 -0.20 -0.04 1.67 1.40 2opvA12 ARG 68 HD2 0.00 -0.00 -0.05 -0.04 3.22 3.13 2opvA12 ARG 68 HD3 0.00 0.01 -0.09 -0.04 3.22 3.10 2opvA12 ILE 69 H 0.00 0.57 0.24 -0.55 8.25 8.51 2opvA12 ILE 69 HA 0.01 0.26 1.06 -0.75 4.18 4.76 2opvA12 ILE 69 HB 0.00 -0.08 0.20 -0.04 1.89 1.97 2opvA12 ILE 69 HG12 0.01 -0.00 -0.11 -0.04 1.49 1.34 2opvA12 ILE 69 HG13 0.01 0.00 -0.15 -0.04 1.21 1.03 2opvA12 ILE 69 HG23 0.01 0.02 -0.13 -0.04 0.93 0.79 2opvA12 ILE 69 HD13 0.00 -0.00 -0.06 -0.04 0.88 0.78 2opvA12 ILE 70 H 0.02 0.89 0.37 -0.55 8.25 8.98 2opvA12 ILE 70 HA 0.02 0.40 1.12 -0.75 4.18 4.97 2opvA12 ILE 70 HB 0.03 -0.03 0.11 -0.04 1.89 1.96 2opvA12 ILE 70 HG12 0.01 -0.03 -0.26 -0.04 1.49 1.18 2opvA12 ILE 70 HG13 0.01 0.04 -0.32 -0.04 1.21 0.91 2opvA12 ILE 70 HG23 0.04 0.03 -0.04 -0.04 0.93 0.92 2opvA12 ILE 70 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 2opvA12 GLY 71 H 0.04 0.46 0.34 -0.55 8.43 8.72 2opvA12 GLY 71 HA2 0.11 0.55 0.51 -0.51 4.01 4.67 2opvA12 GLY 71 HA3 0.07 0.07 0.78 -0.51 4.01 4.42 2opvA12 ASP 72 H 0.12 0.23 0.21 -0.55 8.40 8.42 2opvA12 ASP 72 HA 0.08 0.20 0.74 -0.75 4.63 4.90 2opvA12 ASP 72 HB2 0.16 -0.04 0.16 -0.04 2.71 2.94 2opvA12 ASP 72 HB3 0.20 -0.02 0.22 -0.04 2.70 3.06 2opvA12 PRO 73 HA -0.10 0.09 0.30 -0.51 4.44 4.22 2opvA12 PRO 73 HB2 -0.63 0.01 0.10 -0.04 2.28 1.72 2opvA12 PRO 73 HB3 -0.25 0.07 0.11 -0.04 2.02 1.91 2opvA12 PRO 73 HG2 -0.18 0.06 0.16 -0.04 2.03 2.03 2opvA12 PRO 73 HG3 -0.14 0.08 0.15 -0.04 2.03 2.08 2opvA12 PRO 73 HD2 0.01 0.03 0.32 -0.04 3.68 3.99 2opvA12 PRO 73 HD3 -0.07 0.20 0.39 -0.04 3.65 4.13 2opvA12 TYR 74 H -0.01 0.06 -0.35 -0.55 8.29 7.44 2opvA12 TYR 74 HA 0.01 0.11 0.35 -0.75 4.56 4.26 2opvA12 TYR 74 HB2 0.02 -0.04 0.05 -0.04 3.06 3.05 2opvA12 TYR 74 HB3 0.01 0.07 0.00 -0.04 2.98 3.02 2opvA12 TYR 74 HD2 0.01 -0.04 -0.03 -0.04 7.15 7.06 2opvA12 TYR 74 HE2 0.00 0.02 0.03 -0.04 6.85 6.86 2opvA12 LYS 75 H 0.16 0.11 -0.07 -0.55 8.42 8.07 2opvA12 LYS 75 HA 0.07 0.05 0.39 -0.75 4.32 4.08 2opvA12 LYS 75 HB2 0.05 0.10 -0.07 -0.04 1.87 1.90 2opvA12 LYS 75 HB3 0.08 0.06 0.09 -0.04 1.79 1.97 2opvA12 LYS 75 HG2 0.11 -0.19 0.13 -0.04 1.46 1.46 2opvA12 LYS 75 HG3 0.07 0.05 -0.11 -0.04 1.46 1.43 2opvA12 LYS 75 HD2 0.09 -0.48 0.16 -0.04 1.69 1.42 2opvA12 LYS 75 HD3 0.06 0.18 -0.29 -0.04 1.68 1.58 2opvA12 LYS 75 HE2 0.06 0.27 0.06 -0.04 2.99 3.35 2opvA12 LYS 75 HE3 0.10 -0.28 0.04 -0.04 2.99 2.80 2opvA12 VAL 76 H 0.04 0.44 -0.47 -0.55 8.24 7.70 2opvA12 VAL 76 HA 0.02 0.05 0.20 -0.75 4.13 3.64 2opvA12 VAL 76 HB -0.02 0.14 -0.05 -0.04 2.12 2.14 2opvA12 VAL 76 HG13 -0.01 -0.02 -0.26 -0.04 0.97 0.65 2opvA12 VAL 76 HG23 0.01 0.07 -0.39 -0.04 0.95 0.60 2opvA12 GLN 77 H 0.01 0.40 -0.20 -0.55 8.47 8.13 2opvA12 GLN 77 HA 0.00 0.04 0.48 -0.75 4.36 4.13 2opvA12 GLN 77 HB2 0.00 0.13 0.18 -0.04 2.15 2.42 2opvA12 GLN 77 HB3 0.02 -0.00 -0.04 -0.04 2.02 1.96 2opvA12 GLN 77 HG2 -0.02 0.01 0.00 -0.04 2.40 2.35 2opvA12 GLN 77 HG3 -0.01 0.00 0.01 -0.04 2.39 2.35 2opvA12 GLN 77 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 2opvA12 GLN 77 HE22 0.00 -0.01 0.02 -0.04 7.69 7.65 2opvA12 GLN 78 H 0.05 0.62 -0.04 -0.55 8.47 8.55 2opvA12 GLN 78 HA 0.03 0.02 0.39 -0.75 4.36 4.05 2opvA12 GLN 78 HB2 0.05 0.02 0.14 -0.04 2.15 2.32 2opvA12 GLN 78 HB3 0.03 0.01 -0.02 -0.04 2.02 2.00 2opvA12 GLN 78 HG2 0.04 -0.02 0.01 -0.04 2.40 2.38 2opvA12 GLN 78 HG3 0.08 0.11 0.02 -0.04 2.39 2.55 2opvA12 GLN 78 HE21 0.11 -0.07 -0.44 -0.04 6.97 6.54 2opvA12 GLN 78 HE22 0.05 0.01 -0.10 -0.04 7.69 7.60 2opvA12 ALA 79 H 0.03 0.81 -0.20 -0.55 8.40 8.49 2opvA12 ALA 79 HA 0.02 0.03 0.44 -0.75 4.34 4.08 2opvA12 ALA 79 HB3 0.02 0.02 0.01 -0.04 1.41 1.41 2opvA12 CYS 80 H 0.01 0.50 -0.26 -0.55 8.50 8.20 2opvA12 CYS 80 HA 0.01 0.01 0.46 -0.75 4.58 4.30 2opvA12 CYS 80 HB2 0.00 0.13 0.14 -0.04 2.97 3.20 2opvA12 CYS 80 HB3 0.01 0.07 0.23 -0.04 2.97 3.24 2opvA12 GLU 81 H 0.01 0.82 -0.01 -0.55 8.60 8.87 2opvA12 GLU 81 HA 0.01 -0.01 0.34 -0.75 4.29 3.87 2opvA12 GLU 81 HB2 0.01 0.11 0.08 -0.04 2.09 2.25 2opvA12 GLU 81 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 2opvA12 GLU 81 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 2opvA12 GLU 81 HG3 0.01 0.22 0.09 -0.04 2.34 2.62 2opvA12 MET 82 H 0.01 0.32 -0.61 -0.55 8.47 7.65 2opvA12 MET 82 HA 0.01 0.02 0.42 -0.75 4.52 4.22 2opvA12 MET 82 HB2 0.01 0.14 0.14 -0.04 2.15 2.39 2opvA12 MET 82 HB3 0.01 0.14 0.22 -0.04 2.03 2.36 2opvA12 MET 82 HG2 0.01 -0.02 -0.22 -0.04 2.63 2.36 2opvA12 MET 82 HG3 0.01 -0.04 0.00 -0.04 2.56 2.49 2opvA12 MET 82 HE3 0.01 0.00 0.03 -0.04 2.10 2.10 2opvA12 VAL 83 H 0.01 0.65 -0.03 -0.55 8.24 8.31 2opvA12 VAL 83 HA 0.01 0.07 0.43 -0.75 4.13 3.88 2opvA12 VAL 83 HB 0.01 -0.05 0.02 -0.04 2.12 2.06 2opvA12 VAL 83 HG13 0.01 0.04 0.01 -0.04 0.97 0.98 2opvA12 VAL 83 HG23 0.01 0.05 0.03 -0.04 0.95 1.00 2opvA12 MET 84 H 0.01 0.77 -0.06 -0.55 8.47 8.64 2opvA12 MET 84 HA 0.00 0.02 0.41 -0.75 4.52 4.19 2opvA12 MET 84 HB2 0.00 0.01 0.04 -0.04 2.15 2.16 2opvA12 MET 84 HB3 0.00 0.04 0.03 -0.04 2.03 2.06 2opvA12 MET 84 HG2 0.00 -0.01 -0.19 -0.04 2.63 2.39 2opvA12 MET 84 HG3 0.00 -0.03 0.01 -0.04 2.56 2.50 2opvA12 MET 84 HE3 0.00 0.00 -0.09 -0.04 2.10 1.98 2opvA12 ASP 85 H 0.01 0.47 -0.40 -0.55 8.40 7.93 2opvA12 ASP 85 HA 0.00 0.00 0.41 -0.75 4.63 4.30 2opvA12 ASP 85 HB2 0.01 0.05 0.14 -0.04 2.71 2.87 2opvA12 ASP 85 HB3 0.01 0.21 0.15 -0.04 2.70 3.03 2opvA12 ILE 86 H 0.00 0.33 -0.41 -0.55 8.25 7.63 2opvA12 ILE 86 HA 0.00 0.02 0.38 -0.75 4.18 3.83 2opvA12 ILE 86 HB 0.00 0.19 0.04 -0.04 1.89 2.08 2opvA12 ILE 86 HG12 0.00 -0.08 0.02 -0.04 1.49 1.40 2opvA12 ILE 86 HG13 0.00 0.34 0.18 -0.04 1.21 1.69 2opvA12 ILE 86 HG23 0.00 -0.02 -0.03 -0.04 0.93 0.84 2opvA12 ILE 86 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.78 2opvA12 LEU 87 H 0.00 0.26 -0.54 -0.55 8.37 7.55 2opvA12 LEU 87 HA 0.00 0.08 0.57 -0.75 4.35 4.24 2opvA12 LEU 87 HB2 0.00 0.09 0.08 -0.04 1.64 1.78 2opvA12 LEU 87 HB3 0.00 -0.09 0.05 -0.04 1.64 1.57 2opvA12 LEU 87 HG 0.00 0.49 0.05 -0.04 1.64 2.14 2opvA12 LEU 87 HD13 0.00 -0.04 -0.11 -0.04 0.93 0.74 2opvA12 LEU 87 HD23 0.00 -0.03 -0.19 -0.04 0.89 0.63 2opvA12 ARG 88 H 0.00 0.47 -0.06 -0.55 8.46 8.32 2opvA12 ARG 88 HA 0.00 0.07 0.59 -0.75 4.34 4.25 2opvA12 ARG 88 HB2 0.00 0.05 0.08 -0.04 1.90 1.99 2opvA12 ARG 88 HB3 0.00 -0.05 0.06 -0.04 1.80 1.77 2opvA12 ARG 88 HG2 0.00 0.02 -0.03 -0.04 1.67 1.63 2opvA12 ARG 88 HG3 0.00 -0.07 -0.05 -0.04 1.67 1.51 2opvA12 ARG 88 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 2opvA12 ARG 88 HD3 0.00 0.04 0.02 -0.04 3.22 3.24 2opvA12 GLU 89 H 0.00 0.17 -0.55 -0.55 8.60 7.67 2opvA12 GLU 89 HA 0.00 0.11 0.42 -0.75 4.29 4.07 2opvA12 GLU 89 HB2 0.00 0.13 0.04 -0.04 2.09 2.22 2opvA12 GLU 89 HB3 0.00 0.06 0.05 -0.04 1.99 2.06 2opvA12 GLU 89 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 2opvA12 GLU 89 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29