============================================================================= 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 -4.071 -13.127 -1.343 -99.200 -91.000 HIS 4 0.900 4.656 -12.699 4.203 -99.200 -91.000 TYR 70 0.840 -6.829 -7.241 9.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2opvA4 GLY 5 HA2 -0.06 0.06 0.12 -0.51 4.01 3.62 2opvA4 GLY 5 HA3 -0.08 -0.09 0.13 -0.51 4.01 3.46 2opvA4 GLN 6 H -0.03 0.11 0.09 -0.55 8.47 8.09 2opvA4 GLN 6 HA -0.16 0.05 0.60 -0.75 4.36 4.10 2opvA4 GLN 6 HB2 0.05 0.01 0.07 -0.04 2.15 2.24 2opvA4 GLN 6 HB3 0.05 -0.03 0.09 -0.04 2.02 2.09 2opvA4 GLN 6 HG2 -0.03 0.02 0.07 -0.04 2.40 2.42 2opvA4 GLN 6 HG3 -0.01 0.02 0.10 -0.04 2.39 2.46 2opvA4 GLN 6 HE21 0.02 0.01 0.03 -0.04 6.97 6.99 2opvA4 GLN 6 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 2opvA4 PHE 7 H -0.03 0.05 0.19 -0.55 8.34 8.00 2opvA4 PHE 7 HA 0.06 0.01 0.25 -0.75 4.62 4.17 2opvA4 PHE 7 HB2 0.03 -0.07 0.20 -0.04 3.15 3.27 2opvA4 PHE 7 HB3 0.03 0.01 0.11 -0.04 3.06 3.17 2opvA4 PHE 7 HD2 0.02 0.00 0.11 -0.04 7.28 7.37 2opvA4 PHE 7 HE2 0.02 0.05 -0.04 -0.04 7.38 7.37 2opvA4 PHE 7 HZ 0.01 0.01 0.04 -0.04 7.32 7.34 2opvA4 HIS 8 H 0.22 0.20 0.05 -0.55 8.41 8.34 2opvA4 HIS 8 HA 0.08 0.13 0.77 -0.75 4.63 4.85 2opvA4 HIS 8 HB2 0.03 0.32 -0.20 -0.04 3.26 3.36 2opvA4 HIS 8 HB3 0.03 -0.09 -0.59 -0.04 3.20 2.50 2opvA4 HIS 8 HD2 0.02 0.06 -0.04 -0.04 6.97 6.97 2opvA4 HIS 8 HE1 0.02 -0.00 0.05 -0.04 7.75 7.77 2opvA4 ASP 9 H -0.03 0.13 0.08 -0.55 8.40 8.04 2opvA4 ASP 9 HA 0.07 0.05 0.64 -0.75 4.63 4.63 2opvA4 ASP 9 HB2 0.06 -0.01 -0.07 -0.04 2.71 2.65 2opvA4 ASP 9 HB3 0.02 0.57 0.17 -0.04 2.70 3.41 2opvA4 ASN 10 H 0.22 0.03 -0.03 -0.55 8.53 8.21 2opvA4 ASN 10 HA 0.06 0.18 0.54 -0.75 4.76 4.79 2opvA4 ASN 10 HB2 0.06 0.02 0.05 -0.04 2.88 2.97 2opvA4 ASN 10 HB3 0.04 -0.12 0.15 -0.04 2.79 2.83 2opvA4 ASN 10 HD21 0.03 0.01 -0.03 -0.04 7.03 7.00 2opvA4 ASN 10 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.68 2opvA4 ALA 11 H -0.01 0.05 -0.02 -0.55 8.40 7.87 2opvA4 ALA 11 HA -0.02 0.15 0.47 -0.75 4.34 4.19 2opvA4 ALA 11 HB3 -0.12 0.00 0.08 -0.04 1.41 1.33 2opvA4 ASN 12 H 0.02 0.40 0.07 -0.55 8.53 8.47 2opvA4 ASN 12 HA 0.01 0.28 0.71 -0.75 4.76 5.01 2opvA4 ASN 12 HB2 0.04 -0.03 -0.12 -0.04 2.88 2.73 2opvA4 ASN 12 HB3 0.14 -0.13 -0.13 -0.04 2.79 2.63 2opvA4 ASN 12 HD21 0.14 0.21 -0.02 -0.04 7.03 7.31 2opvA4 ASN 12 HD22 0.09 0.10 -0.19 -0.04 7.74 7.70 2opvA4 GLY 13 H -0.13 0.59 0.02 -0.55 8.43 8.36 2opvA4 GLY 13 HA2 -0.06 0.08 0.85 -0.51 4.01 4.37 2opvA4 GLY 13 HA3 -0.10 0.08 0.36 -0.51 4.01 3.84 2opvA4 GLY 14 H -0.04 0.29 0.12 -0.55 8.43 8.24 2opvA4 GLY 14 HA2 -0.04 0.06 0.34 -0.51 4.01 3.85 2opvA4 GLY 14 HA3 -0.04 0.07 0.55 -0.51 4.01 4.08 2opvA4 GLN 15 H 0.05 0.28 0.09 -0.55 8.47 8.34 2opvA4 GLN 15 HA 0.02 0.18 0.79 -0.75 4.36 4.59 2opvA4 GLN 15 HB2 0.02 0.02 -0.02 -0.04 2.15 2.13 2opvA4 GLN 15 HB3 0.04 0.03 0.20 -0.04 2.02 2.24 2opvA4 GLN 15 HG2 0.02 0.01 -0.12 -0.04 2.40 2.28 2opvA4 GLN 15 HG3 0.02 0.02 0.07 -0.04 2.39 2.45 2opvA4 GLN 15 HE21 0.01 0.02 0.01 -0.04 6.97 6.98 2opvA4 GLN 15 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2opvA4 ASN 16 H 0.03 0.22 -0.03 -0.55 8.53 8.20 2opvA4 ASN 16 HA 0.04 0.07 0.26 -0.75 4.76 4.37 2opvA4 ASN 16 HB2 0.04 0.19 -0.12 -0.04 2.88 2.95 2opvA4 ASN 16 HB3 0.04 -0.02 0.04 -0.04 2.79 2.81 2opvA4 ASN 16 HD21 0.02 0.00 -0.06 -0.04 7.03 6.95 2opvA4 ASN 16 HD22 0.02 -0.02 -0.24 -0.04 7.74 7.46 2opvA4 GLY 17 H 0.09 -0.16 -1.11 -0.55 8.43 6.70 2opvA4 GLY 17 HA2 0.28 -0.04 0.17 -0.51 4.01 3.90 2opvA4 GLY 17 HA3 0.24 0.22 0.70 -0.51 4.01 4.66 2opvA4 THR 18 H 0.14 0.65 0.34 -0.55 8.28 8.87 2opvA4 THR 18 HA 0.03 0.17 0.91 -0.75 4.39 4.74 2opvA4 THR 18 HB -0.10 -0.06 -0.14 -0.04 4.32 3.98 2opvA4 THR 18 HG23 -0.09 -0.01 -0.14 -0.04 1.22 0.93 2opvA4 VAL 19 H 0.01 0.20 0.06 -0.55 8.24 7.96 2opvA4 VAL 19 HA 0.00 0.61 1.07 -0.75 4.13 5.06 2opvA4 VAL 19 HB 0.02 0.03 -0.25 -0.04 2.12 1.88 2opvA4 VAL 19 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 2opvA4 VAL 19 HG23 0.01 -0.02 -0.31 -0.04 0.95 0.58 2opvA4 GLN 20 H -0.01 0.49 0.27 -0.55 8.47 8.68 2opvA4 GLN 20 HA -0.01 0.18 0.93 -0.75 4.36 4.71 2opvA4 GLN 20 HB2 -0.02 0.03 0.10 -0.04 2.15 2.22 2opvA4 GLN 20 HB3 -0.01 -0.01 0.00 -0.04 2.02 1.96 2opvA4 GLN 20 HG2 -0.02 0.04 0.00 -0.04 2.40 2.38 2opvA4 GLN 20 HG3 -0.02 -0.02 -0.14 -0.04 2.39 2.17 2opvA4 GLN 20 HE21 -0.02 -0.00 -0.03 -0.04 6.97 6.88 2opvA4 GLN 20 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 2opvA4 GLU 21 H -0.01 0.18 0.11 -0.55 8.60 8.34 2opvA4 GLU 21 HA -0.00 0.48 1.07 -0.75 4.29 5.08 2opvA4 GLU 21 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.12 2opvA4 GLU 21 HB3 -0.00 -0.01 -0.05 -0.04 1.99 1.89 2opvA4 GLU 21 HG2 0.00 0.00 -0.14 -0.04 2.34 2.16 2opvA4 GLU 21 HG3 0.00 0.01 -0.49 -0.04 2.34 1.81 2opvA4 ILE 22 H -0.00 0.64 0.33 -0.55 8.25 8.66 2opvA4 ILE 22 HA -0.01 0.16 0.86 -0.75 4.18 4.45 2opvA4 ILE 22 HB -0.01 -0.01 0.01 -0.04 1.89 1.84 2opvA4 ILE 22 HG12 -0.01 0.08 -0.03 -0.04 1.49 1.50 2opvA4 ILE 22 HG13 -0.01 0.01 -0.05 -0.04 1.21 1.12 2opvA4 ILE 22 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.84 2opvA4 ILE 22 HD13 -0.01 0.01 -0.21 -0.04 0.88 0.63 2opvA4 MET 23 H -0.00 0.19 0.09 -0.55 8.47 8.20 2opvA4 MET 23 HA -0.00 0.26 0.89 -0.75 4.52 4.91 2opvA4 MET 23 HB2 -0.00 0.02 0.18 -0.04 2.15 2.31 2opvA4 MET 23 HB3 -0.00 -0.04 0.00 -0.04 2.03 1.95 2opvA4 MET 23 HG2 -0.00 0.02 -0.11 -0.04 2.63 2.49 2opvA4 MET 23 HG3 -0.00 0.01 -0.05 -0.04 2.56 2.48 2opvA4 MET 23 HE3 -0.00 -0.02 -0.13 -0.04 2.10 1.90 2opvA4 ILE 24 H -0.00 0.67 0.13 -0.55 8.25 8.50 2opvA4 ILE 24 HA -0.00 0.14 0.46 -0.75 4.18 4.02 2opvA4 ILE 24 HB -0.00 -0.01 -0.00 -0.04 1.89 1.83 2opvA4 ILE 24 HG12 -0.00 0.12 -0.08 -0.04 1.49 1.48 2opvA4 ILE 24 HG13 -0.01 -0.04 -0.09 -0.04 1.21 1.04 2opvA4 ILE 24 HG23 -0.00 0.02 -0.21 -0.04 0.93 0.70 2opvA4 ILE 24 HD13 -0.01 -0.00 -0.19 -0.04 0.88 0.64 2opvA4 PRO 25 HA -0.00 0.21 0.53 -0.51 4.44 4.66 2opvA4 PRO 25 HB2 -0.00 -0.18 0.10 -0.04 2.28 2.16 2opvA4 PRO 25 HB3 -0.00 0.08 0.15 -0.04 2.02 2.20 2opvA4 PRO 25 HG2 -0.00 0.07 0.12 -0.04 2.03 2.18 2opvA4 PRO 25 HG3 -0.00 0.09 0.13 -0.04 2.03 2.21 2opvA4 PRO 25 HD2 -0.00 0.05 0.20 -0.04 3.68 3.89 2opvA4 PRO 25 HD3 -0.00 0.33 0.32 -0.04 3.65 4.26 2opvA4 ALA 26 H -0.00 0.47 0.26 -0.55 8.40 8.57 2opvA4 ALA 26 HA -0.00 0.13 0.15 -0.75 4.34 3.86 2opvA4 ALA 26 HB3 -0.00 0.04 -0.02 -0.04 1.41 1.39 2opvA4 GLY 27 H -0.00 0.08 -0.28 -0.55 8.43 7.68 2opvA4 GLY 27 HA2 -0.00 0.18 0.69 -0.51 4.01 4.37 2opvA4 GLY 27 HA3 -0.00 0.06 0.28 -0.51 4.01 3.84 2opvA4 LYS 28 H -0.00 0.27 -0.31 -0.55 8.42 7.82 2opvA4 LYS 28 HA -0.00 0.16 0.55 -0.75 4.32 4.28 2opvA4 LYS 28 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.85 2opvA4 LYS 28 HB3 -0.00 0.04 0.02 -0.04 1.79 1.81 2opvA4 LYS 28 HG2 -0.00 0.09 0.09 -0.04 1.46 1.59 2opvA4 LYS 28 HG3 -0.00 -0.09 0.13 -0.04 1.46 1.46 2opvA4 LYS 28 HD2 -0.00 -0.04 0.05 -0.04 1.69 1.65 2opvA4 LYS 28 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.56 2opvA4 LYS 28 HE2 -0.00 0.04 0.08 -0.04 2.99 3.06 2opvA4 LYS 28 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 2opvA4 ALA 29 H -0.00 0.28 -0.54 -0.55 8.40 7.59 2opvA4 ALA 29 HA -0.00 -0.00 0.33 -0.75 4.34 3.91 2opvA4 ALA 29 HB3 -0.00 0.07 -0.04 -0.04 1.41 1.39 2opvA4 GLY 30 H -0.00 0.27 -0.57 -0.55 8.43 7.58 2opvA4 GLY 30 HA2 -0.00 0.11 0.31 -0.51 4.01 3.92 2opvA4 GLY 30 HA3 -0.00 0.11 0.17 -0.51 4.01 3.78 2opvA4 LEU 31 H -0.00 0.43 -0.61 -0.55 8.37 7.64 2opvA4 LEU 31 HA -0.00 0.12 0.74 -0.75 4.35 4.45 2opvA4 LEU 31 HB2 -0.01 0.11 0.07 -0.04 1.64 1.77 2opvA4 LEU 31 HB3 -0.01 -0.00 -0.10 -0.04 1.64 1.49 2opvA4 LEU 31 HG -0.00 -0.04 -0.07 -0.04 1.64 1.48 2opvA4 LEU 31 HD13 -0.00 0.04 -0.07 -0.04 0.93 0.85 2opvA4 LEU 31 HD23 -0.00 0.00 -0.13 -0.04 0.89 0.72 2opvA4 VAL 32 H -0.00 0.22 0.01 -0.55 8.24 7.91 2opvA4 VAL 32 HA -0.01 0.09 0.36 -0.75 4.13 3.82 2opvA4 VAL 32 HB -0.01 -0.01 -0.08 -0.04 2.12 1.98 2opvA4 VAL 32 HG13 -0.01 0.01 -0.05 -0.04 0.97 0.88 2opvA4 VAL 32 HG23 -0.00 0.02 0.05 -0.04 0.95 0.98 2opvA4 ILE 33 H -0.00 0.58 -0.08 -0.55 8.25 8.19 2opvA4 ILE 33 HA -0.00 0.08 0.65 -0.75 4.18 4.15 2opvA4 ILE 33 HB -0.00 0.14 0.02 -0.04 1.89 2.01 2opvA4 ILE 33 HG12 -0.00 -0.04 -0.03 -0.04 1.49 1.37 2opvA4 ILE 33 HG13 -0.00 0.01 0.03 -0.04 1.21 1.21 2opvA4 ILE 33 HG23 -0.00 -0.04 -0.03 -0.04 0.93 0.81 2opvA4 ILE 33 HD13 -0.00 -0.00 -0.08 -0.04 0.88 0.75 2opvA4 GLY 34 H -0.00 0.09 -0.62 -0.55 8.43 7.35 2opvA4 GLY 34 HA2 -0.00 0.27 0.35 -0.51 4.01 4.12 2opvA4 GLY 34 HA3 -0.00 -0.19 0.78 -0.51 4.01 4.08 2opvA4 LYS 35 H -0.00 0.15 0.14 -0.55 8.42 8.15 2opvA4 LYS 35 HA -0.00 0.20 0.58 -0.75 4.32 4.34 2opvA4 LYS 35 HB2 -0.00 -0.04 0.23 -0.04 1.87 2.02 2opvA4 LYS 35 HB3 -0.00 0.04 0.24 -0.04 1.79 2.03 2opvA4 LYS 35 HG2 -0.00 0.02 0.06 -0.04 1.46 1.50 2opvA4 LYS 35 HG3 -0.00 0.04 0.05 -0.04 1.46 1.50 2opvA4 LYS 35 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.66 2opvA4 LYS 35 HD3 -0.00 0.05 -0.09 -0.04 1.68 1.60 2opvA4 LYS 35 HE2 -0.00 -0.13 0.12 -0.04 2.99 2.94 2opvA4 LYS 35 HE3 -0.00 0.02 0.05 -0.04 2.99 3.01 2opvA4 GLY 36 H -0.00 0.64 -0.23 -0.55 8.43 8.29 2opvA4 GLY 36 HA2 -0.00 0.07 0.27 -0.51 4.01 3.84 2opvA4 GLY 36 HA3 -0.00 0.21 0.87 -0.51 4.01 4.58 2opvA4 GLY 37 H -0.00 -0.01 -0.28 -0.55 8.43 7.59 2opvA4 GLY 37 HA2 -0.00 0.18 0.36 -0.51 4.01 4.05 2opvA4 GLY 37 HA3 -0.00 0.27 0.91 -0.51 4.01 4.68 2opvA4 GLU 38 H -0.00 0.05 -0.11 -0.55 8.60 7.99 2opvA4 GLU 38 HA -0.00 0.17 0.52 -0.75 4.29 4.22 2opvA4 GLU 38 HB2 -0.00 -0.03 0.02 -0.04 2.09 2.04 2opvA4 GLU 38 HB3 -0.00 0.05 0.03 -0.04 1.99 2.02 2opvA4 GLU 38 HG2 -0.00 0.05 -0.04 -0.04 2.34 2.30 2opvA4 GLU 38 HG3 -0.00 -0.04 -0.11 -0.04 2.34 2.15 2opvA4 THR 39 H -0.00 -0.00 -0.02 -0.55 8.28 7.71 2opvA4 THR 39 HA -0.00 0.11 0.43 -0.75 4.39 4.17 2opvA4 THR 39 HB -0.00 0.10 -0.25 -0.04 4.32 4.12 2opvA4 THR 39 HG23 -0.01 0.05 -0.07 -0.04 1.22 1.15 2opvA4 ILE 40 H -0.00 0.45 -0.18 -0.55 8.25 7.96 2opvA4 ILE 40 HA -0.00 0.08 0.44 -0.75 4.18 3.94 2opvA4 ILE 40 HB -0.00 0.17 0.30 -0.04 1.89 2.31 2opvA4 ILE 40 HG12 -0.00 -0.02 -0.04 -0.04 1.49 1.38 2opvA4 ILE 40 HG13 -0.00 -0.01 0.09 -0.04 1.21 1.25 2opvA4 ILE 40 HG23 -0.00 0.02 0.10 -0.04 0.93 1.00 2opvA4 ILE 40 HD13 -0.00 0.03 0.07 -0.04 0.88 0.94 2opvA4 LYS 41 H -0.00 0.24 -0.49 -0.55 8.42 7.61 2opvA4 LYS 41 HA 0.00 0.03 0.45 -0.75 4.32 4.05 2opvA4 LYS 41 HB2 0.00 0.09 0.17 -0.04 1.87 2.09 2opvA4 LYS 41 HB3 -0.00 0.25 0.20 -0.04 1.79 2.20 2opvA4 LYS 41 HG2 0.00 -0.01 -0.25 -0.04 1.46 1.16 2opvA4 LYS 41 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 2opvA4 LYS 41 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2opvA4 LYS 41 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2opvA4 LYS 41 HE2 -0.00 0.03 0.15 -0.04 2.99 3.13 2opvA4 LYS 41 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2opvA4 GLN 42 H -0.00 0.37 -0.28 -0.55 8.47 8.02 2opvA4 GLN 42 HA -0.00 0.03 0.42 -0.75 4.36 4.05 2opvA4 GLN 42 HB2 -0.00 0.15 0.21 -0.04 2.15 2.46 2opvA4 GLN 42 HB3 -0.00 -0.05 0.03 -0.04 2.02 1.96 2opvA4 GLN 42 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.34 2opvA4 GLN 42 HG3 -0.00 0.26 0.12 -0.04 2.39 2.73 2opvA4 GLN 42 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2opvA4 GLN 42 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2opvA4 LEU 43 H -0.01 0.56 -0.06 -0.55 8.37 8.31 2opvA4 LEU 43 HA -0.01 0.01 0.31 -0.75 4.35 3.90 2opvA4 LEU 43 HB2 -0.01 0.10 0.16 -0.04 1.64 1.85 2opvA4 LEU 43 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.54 2opvA4 LEU 43 HG -0.01 0.37 -0.01 -0.04 1.64 1.95 2opvA4 LEU 43 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2opvA4 LEU 43 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.76 2opvA4 GLN 44 H -0.00 0.49 -0.19 -0.55 8.47 8.22 2opvA4 GLN 44 HA -0.01 -0.00 0.34 -0.75 4.36 3.94 2opvA4 GLN 44 HB2 0.00 0.09 0.18 -0.04 2.15 2.38 2opvA4 GLN 44 HB3 0.00 0.11 0.20 -0.04 2.02 2.29 2opvA4 GLN 44 HG2 -0.00 -0.26 0.16 -0.04 2.40 2.25 2opvA4 GLN 44 HG3 -0.00 0.33 0.20 -0.04 2.39 2.88 2opvA4 GLN 44 HE21 0.00 0.11 0.00 -0.04 6.97 7.04 2opvA4 GLN 44 HE22 0.00 -0.06 0.04 -0.04 7.69 7.63 2opvA4 GLU 45 H -0.00 0.32 -0.20 -0.55 8.60 8.17 2opvA4 GLU 45 HA 0.00 0.06 0.48 -0.75 4.29 4.08 2opvA4 GLU 45 HB2 0.00 -0.04 0.06 -0.04 2.09 2.08 2opvA4 GLU 45 HB3 0.00 -0.01 0.11 -0.04 1.99 2.05 2opvA4 GLU 45 HG2 -0.00 0.24 0.27 -0.04 2.34 2.81 2opvA4 GLU 45 HG3 -0.00 0.06 0.10 -0.04 2.34 2.46 2opvA4 ARG 46 H -0.01 0.60 -0.04 -0.55 8.46 8.47 2opvA4 ARG 46 HA -0.01 0.05 0.44 -0.75 4.34 4.07 2opvA4 ARG 46 HB2 -0.01 -0.05 0.05 -0.04 1.90 1.84 2opvA4 ARG 46 HB3 -0.01 -0.01 0.08 -0.04 1.80 1.82 2opvA4 ARG 46 HG2 -0.01 0.19 0.11 -0.04 1.67 1.92 2opvA4 ARG 46 HG3 -0.02 0.02 -0.13 -0.04 1.67 1.50 2opvA4 ARG 46 HD2 -0.01 -0.04 -0.11 -0.04 3.22 3.02 2opvA4 ARG 46 HD3 -0.01 -0.05 -0.10 -0.04 3.22 3.02 2opvA4 ALA 47 H -0.01 0.41 -0.20 -0.55 8.40 8.05 2opvA4 ALA 47 HA -0.03 0.10 0.62 -0.75 4.34 4.27 2opvA4 ALA 47 HB3 -0.03 -0.02 0.02 -0.04 1.41 1.34 2opvA4 GLY 48 H -0.01 0.28 -0.21 -0.55 8.43 7.95 2opvA4 GLY 48 HA2 -0.00 0.05 0.35 -0.51 4.01 3.90 2opvA4 GLY 48 HA3 -0.01 0.04 0.62 -0.51 4.01 4.15 2opvA4 VAL 49 H -0.01 0.37 0.15 -0.55 8.24 8.20 2opvA4 VAL 49 HA 0.01 0.12 0.76 -0.75 4.13 4.27 2opvA4 VAL 49 HB 0.00 0.10 -0.03 -0.04 2.12 2.15 2opvA4 VAL 49 HG13 -0.01 -0.03 -0.34 -0.04 0.97 0.55 2opvA4 VAL 49 HG23 -0.02 -0.02 -0.32 -0.04 0.95 0.55 2opvA4 LYS 50 H 0.01 0.72 0.33 -0.55 8.42 8.93 2opvA4 LYS 50 HA 0.01 0.13 1.02 -0.75 4.32 4.73 2opvA4 LYS 50 HB2 0.02 0.01 0.03 -0.04 1.87 1.89 2opvA4 LYS 50 HB3 0.02 0.07 0.24 -0.04 1.79 2.08 2opvA4 LYS 50 HG2 0.01 -0.03 -0.30 -0.04 1.46 1.09 2opvA4 LYS 50 HG3 0.01 0.00 -0.01 -0.04 1.46 1.42 2opvA4 LYS 50 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 2opvA4 LYS 50 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 2opvA4 LYS 50 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2opvA4 LYS 50 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.84 2opvA4 MET 51 H 0.00 0.23 0.11 -0.55 8.47 8.27 2opvA4 MET 51 HA -0.00 0.28 1.03 -0.75 4.52 5.08 2opvA4 MET 51 HB2 -0.00 0.01 0.10 -0.04 2.15 2.22 2opvA4 MET 51 HB3 -0.01 -0.00 -0.10 -0.04 2.03 1.88 2opvA4 MET 51 HG2 -0.01 0.02 -0.20 -0.04 2.63 2.39 2opvA4 MET 51 HG3 -0.01 -0.02 -0.34 -0.04 2.56 2.15 2opvA4 MET 51 HE3 -0.01 -0.00 -0.14 -0.04 2.10 1.90 2opvA4 ILE 52 H 0.00 0.73 0.17 -0.55 8.25 8.61 2opvA4 ILE 52 HA 0.00 0.16 0.95 -0.75 4.18 4.54 2opvA4 ILE 52 HB 0.01 0.02 -0.01 -0.04 1.89 1.86 2opvA4 ILE 52 HG12 0.00 -0.05 -0.37 -0.04 1.49 1.04 2opvA4 ILE 52 HG13 0.00 0.03 -0.07 -0.04 1.21 1.14 2opvA4 ILE 52 HG23 0.00 0.05 0.18 -0.04 0.93 1.13 2opvA4 ILE 52 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.80 2opvA4 LEU 53 H 0.00 0.25 0.08 -0.55 8.37 8.15 2opvA4 LEU 53 HA -0.00 0.16 0.75 -0.75 4.35 4.50 2opvA4 LEU 53 HB2 -0.00 0.02 0.14 -0.04 1.64 1.76 2opvA4 LEU 53 HB3 -0.00 -0.02 -0.02 -0.04 1.64 1.56 2opvA4 LEU 53 HG -0.00 -0.04 -0.22 -0.04 1.64 1.34 2opvA4 LEU 53 HD13 -0.00 0.01 -0.15 -0.04 0.93 0.75 2opvA4 LEU 53 HD23 -0.00 0.01 -0.25 -0.04 0.89 0.60 2opvA4 ILE 54 H 0.00 0.72 0.16 -0.55 8.25 8.58 2opvA4 ILE 54 HA 0.00 0.04 0.56 -0.75 4.18 4.02 2opvA4 ILE 54 HB 0.00 0.06 0.29 -0.04 1.89 2.20 2opvA4 ILE 54 HG12 0.00 -0.04 -0.07 -0.04 1.49 1.34 2opvA4 ILE 54 HG13 0.00 0.22 0.03 -0.04 1.21 1.43 2opvA4 ILE 54 HG23 0.00 -0.06 -0.05 -0.04 0.93 0.78 2opvA4 ILE 54 HD13 0.00 -0.02 0.00 -0.04 0.88 0.82 2opvA4 GLN 55 H 0.00 0.34 0.17 -0.55 8.47 8.44 2opvA4 GLN 55 HA -0.00 0.12 0.31 -0.75 4.36 4.03 2opvA4 GLN 55 HB2 0.00 -0.03 0.10 -0.04 2.15 2.18 2opvA4 GLN 55 HB3 -0.00 0.03 0.03 -0.04 2.02 2.04 2opvA4 GLN 55 HG2 -0.00 -0.02 -0.06 -0.04 2.40 2.27 2opvA4 GLN 55 HG3 -0.00 0.22 0.02 -0.04 2.39 2.59 2opvA4 GLN 55 HE21 -0.00 0.05 0.05 -0.04 6.97 7.03 2opvA4 GLN 55 HE22 -0.00 0.00 0.02 -0.04 7.69 7.67 2opvA4 ASP 56 H 0.00 0.09 -0.15 -0.55 8.40 7.80 2opvA4 ASP 56 HA 0.00 0.19 0.89 -0.75 4.63 4.95 2opvA4 ASP 56 HB2 0.00 0.00 0.12 -0.04 2.71 2.79 2opvA4 ASP 56 HB3 0.00 -0.00 0.16 -0.04 2.70 2.82 2opvA4 GLY 57 H 0.00 0.35 -0.24 -0.55 8.43 7.99 2opvA4 GLY 57 HA2 0.00 0.18 0.79 -0.51 4.01 4.47 2opvA4 GLY 57 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 2opvA4 SER 58 H 0.00 -0.01 -0.31 -0.55 8.46 7.60 2opvA4 SER 58 HA 0.00 0.02 0.23 -0.75 4.49 3.99 2opvA4 SER 58 HB2 0.00 0.27 0.10 -0.04 3.95 4.28 2opvA4 SER 58 HB3 0.00 -0.13 0.17 -0.04 3.93 3.93 2opvA4 GLN 59 H 0.00 0.18 0.10 -0.55 8.47 8.20 2opvA4 GLN 59 HA 0.00 0.07 0.41 -0.75 4.36 4.08 2opvA4 GLN 59 HB2 0.00 0.16 0.10 -0.04 2.15 2.37 2opvA4 GLN 59 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 2opvA4 GLN 59 HG2 0.00 -0.01 0.02 -0.04 2.40 2.37 2opvA4 GLN 59 HG3 0.00 0.03 -0.19 -0.04 2.39 2.19 2opvA4 GLN 59 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 2opvA4 GLN 59 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2opvA4 ASN 60 H 0.00 0.57 0.31 -0.55 8.53 8.87 2opvA4 ASN 60 HA -0.00 0.18 0.72 -0.75 4.76 4.91 2opvA4 ASN 60 HB2 -0.00 0.10 0.00 -0.04 2.88 2.94 2opvA4 ASN 60 HB3 -0.00 -0.12 0.10 -0.04 2.79 2.73 2opvA4 ASN 60 HD21 -0.00 -0.05 -0.01 -0.04 7.03 6.93 2opvA4 ASN 60 HD22 -0.00 0.04 -0.05 -0.04 7.74 7.69 2opvA4 THR 61 H 0.00 0.07 -0.72 -0.55 8.28 7.08 2opvA4 THR 61 HA -0.00 0.31 0.43 -0.75 4.39 4.38 2opvA4 THR 61 HB -0.00 0.11 -0.00 -0.04 4.32 4.38 2opvA4 THR 61 HG23 0.00 0.10 0.07 -0.04 1.22 1.35 2opvA4 ASN 62 H -0.00 0.06 -0.38 -0.55 8.53 7.66 2opvA4 ASN 62 HA -0.00 0.12 0.37 -0.75 4.76 4.50 2opvA4 ASN 62 HB2 -0.00 -0.05 0.03 -0.04 2.88 2.82 2opvA4 ASN 62 HB3 -0.00 0.03 -0.03 -0.04 2.79 2.75 2opvA4 ASN 62 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.98 2opvA4 ASN 62 HD22 -0.00 -0.00 0.03 -0.04 7.74 7.73 2opvA4 VAL 63 H -0.00 0.23 -0.75 -0.55 8.24 7.17 2opvA4 VAL 63 HA -0.00 0.16 0.95 -0.75 4.13 4.48 2opvA4 VAL 63 HB -0.00 -0.01 -0.06 -0.04 2.12 2.02 2opvA4 VAL 63 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 2opvA4 VAL 63 HG23 -0.00 -0.04 0.06 -0.04 0.95 0.92 2opvA4 ASP 64 H -0.00 0.50 0.22 -0.55 8.40 8.57 2opvA4 ASP 64 HA -0.00 0.16 0.63 -0.75 4.63 4.66 2opvA4 ASP 64 HB2 -0.00 -0.01 -0.06 -0.04 2.71 2.61 2opvA4 ASP 64 HB3 -0.00 -0.16 -0.16 -0.04 2.70 2.34 2opvA4 LYS 65 H -0.00 -0.03 -0.04 -0.55 8.42 7.79 2opvA4 LYS 65 HA -0.00 0.23 0.65 -0.75 4.32 4.44 2opvA4 LYS 65 HB2 -0.00 -0.14 0.06 -0.04 1.87 1.75 2opvA4 LYS 65 HB3 -0.00 -0.04 -0.13 -0.04 1.79 1.58 2opvA4 LYS 65 HG2 -0.00 0.20 -0.68 -0.04 1.46 0.93 2opvA4 LYS 65 HG3 -0.00 -0.12 -0.24 -0.04 1.46 1.06 2opvA4 LYS 65 HD2 -0.00 -0.10 -0.02 -0.04 1.69 1.54 2opvA4 LYS 65 HD3 -0.00 -0.03 -0.08 -0.04 1.68 1.53 2opvA4 LYS 65 HE2 -0.00 0.21 0.25 -0.04 2.99 3.41 2opvA4 LYS 65 HE3 -0.00 0.06 0.29 -0.04 2.99 3.30 2opvA4 PRO 66 HA -0.00 0.12 0.53 -0.51 4.44 4.57 2opvA4 PRO 66 HB2 0.00 -0.03 0.19 -0.04 2.28 2.40 2opvA4 PRO 66 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2opvA4 PRO 66 HG2 0.00 0.01 0.07 -0.04 2.03 2.08 2opvA4 PRO 66 HG3 0.00 -0.00 0.02 -0.04 2.03 2.01 2opvA4 PRO 66 HD2 -0.00 0.43 0.24 -0.04 3.68 4.31 2opvA4 PRO 66 HD3 -0.00 0.12 -0.03 -0.04 3.65 3.70 2opvA4 LEU 67 H -0.00 0.69 0.42 -0.55 8.37 8.94 2opvA4 LEU 67 HA -0.00 0.33 1.05 -0.75 4.35 4.98 2opvA4 LEU 67 HB2 -0.00 0.01 -0.05 -0.04 1.64 1.55 2opvA4 LEU 67 HB3 -0.00 -0.06 0.22 -0.04 1.64 1.76 2opvA4 LEU 67 HG -0.01 -0.06 -0.31 -0.04 1.64 1.23 2opvA4 LEU 67 HD13 -0.00 0.03 -0.31 -0.04 0.93 0.60 2opvA4 LEU 67 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 2opvA4 ARG 68 H 0.00 0.47 0.18 -0.55 8.46 8.56 2opvA4 ARG 68 HA 0.00 0.47 1.13 -0.75 4.34 5.18 2opvA4 ARG 68 HB2 0.00 -0.03 0.18 -0.04 1.90 2.02 2opvA4 ARG 68 HB3 0.01 0.02 -0.03 -0.04 1.80 1.76 2opvA4 ARG 68 HG2 0.00 0.07 -0.10 -0.04 1.67 1.61 2opvA4 ARG 68 HG3 0.00 -0.06 -0.16 -0.04 1.67 1.41 2opvA4 ARG 68 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.13 2opvA4 ARG 68 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 2opvA4 ILE 69 H -0.00 0.71 0.28 -0.55 8.25 8.68 2opvA4 ILE 69 HA -0.00 0.25 1.06 -0.75 4.18 4.73 2opvA4 ILE 69 HB -0.01 -0.14 0.23 -0.04 1.89 1.93 2opvA4 ILE 69 HG12 -0.01 0.00 -0.15 -0.04 1.49 1.29 2opvA4 ILE 69 HG13 -0.01 0.01 -0.24 -0.04 1.21 0.93 2opvA4 ILE 69 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 2opvA4 ILE 69 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 2opvA4 ILE 70 H 0.01 0.93 0.41 -0.55 8.25 9.05 2opvA4 ILE 70 HA 0.02 0.27 0.92 -0.75 4.18 4.63 2opvA4 ILE 70 HB 0.03 -0.04 0.13 -0.04 1.89 1.96 2opvA4 ILE 70 HG12 0.01 -0.05 -0.29 -0.04 1.49 1.12 2opvA4 ILE 70 HG13 0.01 0.13 -0.15 -0.04 1.21 1.16 2opvA4 ILE 70 HG23 0.04 0.04 -0.01 -0.04 0.93 0.96 2opvA4 ILE 70 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 2opvA4 GLY 71 H 0.04 0.72 0.34 -0.55 8.43 8.99 2opvA4 GLY 71 HA2 0.08 0.28 0.43 -0.51 4.01 4.28 2opvA4 GLY 71 HA3 0.04 -0.05 0.89 -0.51 4.01 4.38 2opvA4 ASP 72 H 0.03 0.17 0.03 -0.55 8.40 8.07 2opvA4 ASP 72 HA 0.09 0.20 0.68 -0.75 4.63 4.84 2opvA4 ASP 72 HB2 0.07 0.12 -0.29 -0.04 2.71 2.56 2opvA4 ASP 72 HB3 0.03 -0.03 0.04 -0.04 2.70 2.69 2opvA4 PRO 73 HA -0.13 0.09 0.23 -0.51 4.44 4.13 2opvA4 PRO 73 HB2 -0.11 0.02 0.08 -0.04 2.28 2.23 2opvA4 PRO 73 HB3 -0.19 0.07 0.08 -0.04 2.02 1.95 2opvA4 PRO 73 HG2 -0.60 0.07 0.11 -0.04 2.03 1.57 2opvA4 PRO 73 HG3 -0.78 0.09 0.10 -0.04 2.03 1.40 2opvA4 PRO 73 HD2 -0.18 0.11 0.21 -0.04 3.68 3.78 2opvA4 PRO 73 HD3 -0.55 0.24 0.28 -0.04 3.65 3.58 2opvA4 TYR 74 H 0.08 0.13 -0.34 -0.55 8.29 7.61 2opvA4 TYR 74 HA -0.05 0.10 0.28 -0.75 4.56 4.14 2opvA4 TYR 74 HB2 -0.04 0.02 0.07 -0.04 3.06 3.08 2opvA4 TYR 74 HB3 -0.03 0.01 0.07 -0.04 2.98 2.99 2opvA4 TYR 74 HD2 -0.03 0.01 -0.01 -0.04 7.15 7.08 2opvA4 TYR 74 HE2 -0.02 0.03 -0.02 -0.04 6.85 6.80 2opvA4 LYS 75 H 0.03 0.14 -0.09 -0.55 8.42 7.95 2opvA4 LYS 75 HA -0.21 0.08 0.59 -0.75 4.32 4.03 2opvA4 LYS 75 HB2 -0.05 0.03 -0.13 -0.04 1.87 1.68 2opvA4 LYS 75 HB3 -0.06 0.12 0.07 -0.04 1.79 1.88 2opvA4 LYS 75 HG2 0.03 -0.17 0.05 -0.04 1.46 1.33 2opvA4 LYS 75 HG3 -0.01 -0.08 -0.04 -0.04 1.46 1.30 2opvA4 LYS 75 HD2 -0.02 0.18 -0.11 -0.04 1.69 1.70 2opvA4 LYS 75 HD3 -0.00 0.01 0.06 -0.04 1.68 1.71 2opvA4 LYS 75 HE2 -0.02 -0.08 0.01 -0.04 2.99 2.86 2opvA4 LYS 75 HE3 -0.02 -0.09 -0.01 -0.04 2.99 2.83 2opvA4 VAL 76 H -0.04 0.65 -0.25 -0.55 8.24 8.05 2opvA4 VAL 76 HA -0.04 0.07 0.44 -0.75 4.13 3.85 2opvA4 VAL 76 HB -0.05 0.03 -0.16 -0.04 2.12 1.91 2opvA4 VAL 76 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.66 2opvA4 VAL 76 HG23 -0.01 0.07 -0.40 -0.04 0.95 0.57 2opvA4 GLN 77 H -0.07 0.46 -0.28 -0.55 8.47 8.04 2opvA4 GLN 77 HA -0.05 0.03 0.51 -0.75 4.36 4.10 2opvA4 GLN 77 HB2 -0.04 0.03 0.11 -0.04 2.15 2.21 2opvA4 GLN 77 HB3 -0.08 0.18 0.22 -0.04 2.02 2.30 2opvA4 GLN 77 HG2 -0.02 0.00 -0.01 -0.04 2.40 2.33 2opvA4 GLN 77 HG3 -0.07 -0.00 -0.23 -0.04 2.39 2.05 2opvA4 GLN 77 HE21 -0.05 -0.11 0.04 -0.04 6.97 6.82 2opvA4 GLN 77 HE22 -0.03 0.01 0.01 -0.04 7.69 7.64 2opvA4 GLN 78 H -0.20 0.60 0.03 -0.55 8.47 8.35 2opvA4 GLN 78 HA -0.14 0.02 0.35 -0.75 4.36 3.83 2opvA4 GLN 78 HB2 -0.24 0.00 0.17 -0.04 2.15 2.04 2opvA4 GLN 78 HB3 -0.17 0.01 -0.01 -0.04 2.02 1.81 2opvA4 GLN 78 HG2 -0.31 -0.04 0.03 -0.04 2.40 2.04 2opvA4 GLN 78 HG3 -0.69 0.19 0.09 -0.04 2.39 1.94 2opvA4 GLN 78 HE21 -0.28 -0.02 -0.01 -0.04 6.97 6.61 2opvA4 GLN 78 HE22 -0.13 0.01 -0.02 -0.04 7.69 7.50 2opvA4 ALA 79 H -0.09 0.52 -0.44 -0.55 8.40 7.85 2opvA4 ALA 79 HA -0.05 0.06 0.48 -0.75 4.34 4.07 2opvA4 ALA 79 HB3 -0.04 0.03 0.01 -0.04 1.41 1.37 2opvA4 CYS 80 H -0.05 0.43 -0.35 -0.55 8.50 7.98 2opvA4 CYS 80 HA -0.03 -0.00 0.40 -0.75 4.58 4.19 2opvA4 CYS 80 HB2 -0.03 0.08 0.13 -0.04 2.97 3.11 2opvA4 CYS 80 HB3 -0.04 0.11 0.22 -0.04 2.97 3.23 2opvA4 GLU 81 H -0.05 0.77 -0.01 -0.55 8.60 8.77 2opvA4 GLU 81 HA -0.03 0.01 0.35 -0.75 4.29 3.87 2opvA4 GLU 81 HB2 -0.03 -0.03 0.04 -0.04 2.09 2.03 2opvA4 GLU 81 HB3 -0.04 -0.01 0.06 -0.04 1.99 1.96 2opvA4 GLU 81 HG2 -0.07 0.19 0.13 -0.04 2.34 2.54 2opvA4 GLU 81 HG3 -0.05 0.11 -0.11 -0.04 2.34 2.24 2opvA4 MET 82 H -0.04 0.24 -0.75 -0.55 8.47 7.37 2opvA4 MET 82 HA -0.03 0.05 0.47 -0.75 4.52 4.26 2opvA4 MET 82 HB2 -0.04 0.13 0.13 -0.04 2.15 2.32 2opvA4 MET 82 HB3 -0.04 0.12 0.22 -0.04 2.03 2.29 2opvA4 MET 82 HG2 -0.02 -0.03 -0.21 -0.04 2.63 2.33 2opvA4 MET 82 HG3 -0.02 -0.05 -0.01 -0.04 2.56 2.44 2opvA4 MET 82 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.03 2opvA4 VAL 83 H -0.02 0.62 0.00 -0.55 8.24 8.29 2opvA4 VAL 83 HA -0.01 0.07 0.38 -0.75 4.13 3.81 2opvA4 VAL 83 HB -0.01 -0.07 -0.00 -0.04 2.12 1.99 2opvA4 VAL 83 HG13 -0.02 0.04 0.00 -0.04 0.97 0.95 2opvA4 VAL 83 HG23 -0.02 0.07 0.03 -0.04 0.95 0.99 2opvA4 MET 84 H -0.02 0.67 -0.06 -0.55 8.47 8.51 2opvA4 MET 84 HA -0.01 0.02 0.41 -0.75 4.52 4.19 2opvA4 MET 84 HB2 -0.01 0.01 0.07 -0.04 2.15 2.17 2opvA4 MET 84 HB3 -0.02 0.05 0.04 -0.04 2.03 2.06 2opvA4 MET 84 HG2 -0.01 0.00 -0.18 -0.04 2.63 2.40 2opvA4 MET 84 HG3 -0.01 -0.04 0.01 -0.04 2.56 2.49 2opvA4 MET 84 HE3 -0.01 -0.00 -0.06 -0.04 2.10 1.98 2opvA4 ASP 85 H -0.02 0.30 -0.58 -0.55 8.40 7.56 2opvA4 ASP 85 HA -0.01 0.03 0.40 -0.75 4.63 4.30 2opvA4 ASP 85 HB2 -0.02 0.26 0.18 -0.04 2.71 3.09 2opvA4 ASP 85 HB3 -0.01 0.14 0.11 -0.04 2.70 2.89 2opvA4 ILE 86 H -0.01 0.35 -0.29 -0.55 8.25 7.75 2opvA4 ILE 86 HA -0.01 -0.01 0.42 -0.75 4.18 3.83 2opvA4 ILE 86 HB -0.01 0.15 0.07 -0.04 1.89 2.06 2opvA4 ILE 86 HG12 -0.01 -0.07 0.03 -0.04 1.49 1.40 2opvA4 ILE 86 HG13 -0.01 0.43 0.18 -0.04 1.21 1.76 2opvA4 ILE 86 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2opvA4 ILE 86 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.73 2opvA4 LEU 87 H -0.01 0.33 -0.48 -0.55 8.37 7.67 2opvA4 LEU 87 HA -0.01 0.03 0.33 -0.75 4.35 3.95 2opvA4 LEU 87 HB2 -0.01 0.17 0.08 -0.04 1.64 1.85 2opvA4 LEU 87 HB3 -0.01 -0.07 0.09 -0.04 1.64 1.62 2opvA4 LEU 87 HG -0.01 0.43 0.08 -0.04 1.64 2.10 2opvA4 LEU 87 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.80 2opvA4 LEU 87 HD23 -0.01 -0.05 -0.06 -0.04 0.89 0.73 2opvA4 ARG 88 H -0.01 0.22 -0.51 -0.55 8.46 7.60 2opvA4 ARG 88 HA -0.01 0.16 0.84 -0.75 4.34 4.58 2opvA4 ARG 88 HB2 -0.01 -0.06 0.07 -0.04 1.90 1.87 2opvA4 ARG 88 HB3 -0.01 -0.03 -0.02 -0.04 1.80 1.70 2opvA4 ARG 88 HG2 -0.01 0.10 0.19 -0.04 1.67 1.91 2opvA4 ARG 88 HG3 -0.01 0.01 -0.13 -0.04 1.67 1.50 2opvA4 ARG 88 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.09 2opvA4 ARG 88 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.09 2opvA4 GLU 89 H -0.01 0.20 -0.18 -0.55 8.60 8.06 2opvA4 GLU 89 HA -0.00 0.18 0.67 -0.75 4.29 4.38 2opvA4 GLU 89 HB2 -0.01 0.13 0.06 -0.04 2.09 2.23 2opvA4 GLU 89 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 2opvA4 GLU 89 HG2 -0.01 0.03 -0.08 -0.04 2.34 2.25 2opvA4 GLU 89 HG3 -0.01 -0.06 -0.03 -0.04 2.34 2.20