============================================================================= 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 15 0.840 1.581 -20.581 4.469 -99.200 -91.000 PHE 24 1.000 -1.271 4.293 2.737 -99.200 -91.000 HIS 41 0.900 -11.021 12.764 2.395 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2osgA5 MET 1 HA -0.01 -0.08 0.20 -0.75 4.52 3.88 2osgA5 MET 1 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.13 2osgA5 MET 1 HB3 -0.01 -0.02 -0.11 -0.04 2.03 1.85 2osgA5 MET 1 HG2 -0.01 -0.01 -0.00 -0.04 2.63 2.58 2osgA5 MET 1 HG3 -0.01 0.00 0.04 -0.04 2.56 2.55 2osgA5 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 2osgA5 ILE 2 H -0.01 0.16 0.06 -0.55 8.25 7.91 2osgA5 ILE 2 HA -0.01 0.15 0.84 -0.75 4.18 4.40 2osgA5 ILE 2 HB -0.01 0.09 -0.13 -0.04 1.89 1.80 2osgA5 ILE 2 HG12 -0.01 -0.03 -0.05 -0.04 1.49 1.36 2osgA5 ILE 2 HG13 -0.01 -0.03 -0.29 -0.04 1.21 0.84 2osgA5 ILE 2 HG23 -0.01 -0.02 0.03 -0.04 0.93 0.89 2osgA5 ILE 2 HD13 -0.01 -0.01 0.06 -0.04 0.88 0.89 2osgA5 GLY 3 H -0.01 0.25 0.14 -0.55 8.43 8.26 2osgA5 GLY 3 HA2 -0.02 0.18 0.89 -0.51 4.01 4.55 2osgA5 GLY 3 HA3 -0.01 0.02 0.24 -0.51 4.01 3.75 2osgA5 VAL 4 H -0.02 0.22 0.15 -0.55 8.24 8.04 2osgA5 VAL 4 HA -0.01 0.17 0.89 -0.75 4.13 4.42 2osgA5 VAL 4 HB -0.03 -0.02 0.02 -0.04 2.12 2.06 2osgA5 VAL 4 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 2osgA5 VAL 4 HG23 -0.01 0.06 -0.27 -0.04 0.95 0.69 2osgA5 LEU 5 H -0.01 0.20 0.09 -0.55 8.37 8.10 2osgA5 LEU 5 HA -0.04 0.14 0.88 -0.75 4.35 4.57 2osgA5 LEU 5 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.70 2osgA5 LEU 5 HB3 0.00 0.03 -0.01 -0.04 1.64 1.62 2osgA5 LEU 5 HG -0.02 0.01 -0.07 -0.04 1.64 1.52 2osgA5 LEU 5 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 2osgA5 LEU 5 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 2osgA5 LEU 6 H -0.09 0.18 0.15 -0.55 8.37 8.06 2osgA5 LEU 6 HA 0.04 0.12 0.71 -0.75 4.35 4.46 2osgA5 LEU 6 HB2 -0.31 -0.02 0.12 -0.04 1.64 1.38 2osgA5 LEU 6 HB3 0.03 0.06 -0.03 -0.04 1.64 1.66 2osgA5 LEU 6 HG 0.03 0.03 0.00 -0.04 1.64 1.67 2osgA5 LEU 6 HD13 -0.04 0.00 -0.22 -0.04 0.93 0.63 2osgA5 LEU 6 HD23 -0.06 0.00 -0.02 -0.04 0.89 0.77 2osgA5 MET 7 H 0.15 0.17 0.18 -0.55 8.47 8.42 2osgA5 MET 7 HA 0.20 0.18 0.91 -0.75 4.52 5.06 2osgA5 MET 7 HB2 0.06 0.04 -0.07 -0.04 2.15 2.15 2osgA5 MET 7 HB3 0.06 0.01 0.02 -0.04 2.03 2.08 2osgA5 MET 7 HG2 0.03 0.25 -0.04 -0.04 2.63 2.83 2osgA5 MET 7 HG3 0.05 -0.10 0.15 -0.04 2.56 2.62 2osgA5 MET 7 HE3 0.03 -0.00 0.01 -0.04 2.10 2.09 2osgA5 LYS 8 H 0.04 0.14 0.16 -0.55 8.42 8.20 2osgA5 LYS 8 HA -0.20 0.19 0.73 -0.75 4.32 4.29 2osgA5 LYS 8 HB2 -0.15 -0.10 0.06 -0.04 1.87 1.64 2osgA5 LYS 8 HB3 -0.21 0.09 0.07 -0.04 1.79 1.70 2osgA5 LYS 8 HG2 -0.02 0.05 0.13 -0.04 1.46 1.58 2osgA5 LYS 8 HG3 -0.03 0.02 0.07 -0.04 1.46 1.47 2osgA5 LYS 8 HD2 -0.05 -0.26 0.02 -0.04 1.69 1.36 2osgA5 LYS 8 HD3 -0.06 0.05 0.06 -0.04 1.68 1.70 2osgA5 LYS 8 HE2 -0.02 0.02 0.04 -0.04 2.99 2.99 2osgA5 LYS 8 HE3 -0.01 0.06 0.04 -0.04 2.99 3.05 2osgA5 SER 9 H -0.09 0.22 0.03 -0.55 8.46 8.08 2osgA5 SER 9 HA -0.02 0.13 0.68 -0.75 4.49 4.52 2osgA5 SER 9 HB2 -0.01 0.03 -0.03 -0.04 3.95 3.90 2osgA5 SER 9 HB3 -0.01 0.02 0.20 -0.04 3.93 4.10 2osgA5 ARG 10 H -0.05 -0.00 -0.06 -0.55 8.46 7.80 2osgA5 ARG 10 HA -0.03 0.19 0.50 -0.75 4.34 4.25 2osgA5 ARG 10 HB2 -0.06 -0.11 -0.21 -0.04 1.90 1.48 2osgA5 ARG 10 HB3 -0.04 0.07 0.06 -0.04 1.80 1.85 2osgA5 ARG 10 HG2 -0.02 -0.00 0.05 -0.04 1.67 1.65 2osgA5 ARG 10 HG3 -0.03 0.25 0.17 -0.04 1.67 2.03 2osgA5 ARG 10 HD2 -0.04 -0.04 -0.14 -0.04 3.22 2.97 2osgA5 ARG 10 HD3 -0.04 -0.01 -0.06 -0.04 3.22 3.07 2osgA5 ALA 11 H -0.03 0.04 -0.01 -0.55 8.40 7.86 2osgA5 ALA 11 HA -0.02 -0.02 0.33 -0.75 4.34 3.87 2osgA5 ALA 11 HB3 -0.02 0.04 -0.04 -0.04 1.41 1.35 2osgA5 ASN 12 H -0.04 -0.04 -0.04 -0.55 8.53 7.87 2osgA5 ASN 12 HA -0.04 -0.06 0.34 -0.75 4.76 4.24 2osgA5 ASN 12 HB2 -0.02 -0.07 -0.23 -0.04 2.88 2.52 2osgA5 ASN 12 HB3 -0.02 0.17 0.29 -0.04 2.79 3.19 2osgA5 ASN 12 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 2osgA5 ASN 12 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 2osgA5 GLU 13 H -0.10 0.11 0.05 -0.55 8.60 8.12 2osgA5 GLU 13 HA -0.05 0.14 0.62 -0.75 4.29 4.24 2osgA5 GLU 13 HB2 -0.08 -0.12 -0.40 -0.04 2.09 1.46 2osgA5 GLU 13 HB3 -0.10 0.10 -0.14 -0.04 1.99 1.82 2osgA5 GLU 13 HG2 -0.04 0.23 0.07 -0.04 2.34 2.57 2osgA5 GLU 13 HG3 -0.04 0.01 -0.03 -0.04 2.34 2.23 2osgA5 GLU 14 H -0.05 0.15 0.11 -0.55 8.60 8.26 2osgA5 GLU 14 HA -0.06 0.08 0.51 -0.75 4.29 4.07 2osgA5 GLU 14 HB2 0.03 -0.12 0.11 -0.04 2.09 2.08 2osgA5 GLU 14 HB3 -0.00 0.06 0.10 -0.04 1.99 2.11 2osgA5 GLU 14 HG2 -0.02 0.00 0.06 -0.04 2.34 2.34 2osgA5 GLU 14 HG3 0.01 -0.02 -0.12 -0.04 2.34 2.17 2osgA5 TYR 15 H 0.15 0.10 0.18 -0.55 8.29 8.16 2osgA5 TYR 15 HA 0.00 0.18 0.50 -0.75 4.56 4.49 2osgA5 TYR 15 HB2 0.00 -0.07 0.13 -0.04 3.06 3.08 2osgA5 TYR 15 HB3 0.00 0.05 -0.01 -0.04 2.98 2.98 2osgA5 TYR 15 HD2 0.00 -0.01 0.01 -0.04 7.15 7.11 2osgA5 TYR 15 HE2 0.00 0.03 -0.20 -0.04 6.85 6.64 2osgA5 GLY 16 H 0.10 -0.02 -0.04 -0.55 8.43 7.93 2osgA5 GLY 16 HA2 0.04 0.01 0.21 -0.51 4.01 3.76 2osgA5 GLY 16 HA3 0.04 0.19 0.49 -0.51 4.01 4.22 2osgA5 LEU 17 H 0.09 -0.03 -0.07 -0.55 8.37 7.81 2osgA5 LEU 17 HA 0.03 0.20 0.81 -0.75 4.35 4.63 2osgA5 LEU 17 HB2 0.03 -0.09 0.05 -0.04 1.64 1.58 2osgA5 LEU 17 HB3 -0.00 0.02 -0.11 -0.04 1.64 1.51 2osgA5 LEU 17 HG 0.02 0.08 -0.06 -0.04 1.64 1.63 2osgA5 LEU 17 HD13 0.04 0.02 -0.14 -0.04 0.93 0.80 2osgA5 LEU 17 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.77 2osgA5 ARG 18 H 0.01 0.24 0.11 -0.55 8.46 8.27 2osgA5 ARG 18 HA 0.01 0.13 0.84 -0.75 4.34 4.57 2osgA5 ARG 18 HB2 0.01 0.03 0.05 -0.04 1.90 1.94 2osgA5 ARG 18 HB3 0.01 -0.00 0.06 -0.04 1.80 1.83 2osgA5 ARG 18 HG2 0.01 0.00 -0.07 -0.04 1.67 1.57 2osgA5 ARG 18 HG3 0.01 0.02 0.01 -0.04 1.67 1.67 2osgA5 ARG 18 HD2 0.01 0.01 -0.04 -0.04 3.22 3.17 2osgA5 ARG 18 HD3 0.01 0.00 -0.04 -0.04 3.22 3.16 2osgA5 LEU 19 H 0.01 0.22 0.13 -0.55 8.37 8.18 2osgA5 LEU 19 HA 0.00 0.15 1.00 -0.75 4.35 4.75 2osgA5 LEU 19 HB2 -0.00 0.06 0.05 -0.04 1.64 1.71 2osgA5 LEU 19 HB3 -0.00 -0.03 -0.07 -0.04 1.64 1.50 2osgA5 LEU 19 HG 0.01 0.03 -0.07 -0.04 1.64 1.57 2osgA5 LEU 19 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 2osgA5 LEU 19 HD23 0.01 -0.00 0.13 -0.04 0.89 0.98 2osgA5 GLY 20 H 0.01 0.14 0.14 -0.55 8.43 8.18 2osgA5 GLY 20 HA2 0.01 0.21 0.86 -0.51 4.01 4.58 2osgA5 GLY 20 HA3 0.01 0.02 0.31 -0.51 4.01 3.85 2osgA5 SER 21 H 0.02 0.19 0.23 -0.55 8.46 8.35 2osgA5 SER 21 HA 0.04 0.21 0.89 -0.75 4.49 4.87 2osgA5 SER 21 HB2 0.04 0.01 -0.08 -0.04 3.95 3.88 2osgA5 SER 21 HB3 0.04 0.08 0.02 -0.04 3.93 4.02 2osgA5 GLN 22 H 0.09 0.28 0.20 -0.55 8.47 8.49 2osgA5 GLN 22 HA 0.05 0.05 1.09 -0.75 4.36 4.80 2osgA5 GLN 22 HB2 0.08 0.12 0.00 -0.04 2.15 2.31 2osgA5 GLN 22 HB3 0.05 0.01 -0.04 -0.04 2.02 2.00 2osgA5 GLN 22 HG2 0.07 -0.08 0.07 -0.04 2.40 2.42 2osgA5 GLN 22 HG3 0.12 0.03 -0.03 -0.04 2.39 2.47 2osgA5 GLN 22 HE21 -0.02 0.02 -0.00 -0.04 6.97 6.92 2osgA5 GLN 22 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 2osgA5 ILE 23 H 0.05 0.67 0.40 -0.55 8.25 8.82 2osgA5 ILE 23 HA -0.05 0.04 0.77 -0.75 4.18 4.18 2osgA5 ILE 23 HB -0.01 0.07 0.25 -0.04 1.89 2.16 2osgA5 ILE 23 HG12 -0.04 -0.04 -0.14 -0.04 1.49 1.24 2osgA5 ILE 23 HG13 0.00 0.03 -0.07 -0.04 1.21 1.13 2osgA5 ILE 23 HG23 -0.10 0.01 -0.06 -0.04 0.93 0.75 2osgA5 ILE 23 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.67 2osgA5 PHE 24 H -0.41 0.16 0.22 -0.55 8.34 7.76 2osgA5 PHE 24 HA 0.01 0.23 0.98 -0.75 4.62 5.08 2osgA5 PHE 24 HB2 0.01 -0.04 -0.42 -0.04 3.15 2.66 2osgA5 PHE 24 HB3 0.01 -0.04 -0.30 -0.04 3.06 2.69 2osgA5 PHE 24 HD2 0.00 0.07 -0.24 -0.04 7.28 7.07 2osgA5 PHE 24 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.33 2osgA5 PHE 24 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 2osgA5 VAL 25 H 0.21 0.43 0.05 -0.55 8.24 8.39 2osgA5 VAL 25 HA -0.01 0.10 0.53 -0.75 4.13 4.00 2osgA5 VAL 25 HB 0.10 -0.08 0.15 -0.04 2.12 2.24 2osgA5 VAL 25 HG13 0.02 0.01 -0.27 -0.04 0.97 0.68 2osgA5 VAL 25 HG23 0.05 0.02 -0.12 -0.04 0.95 0.86 2osgA5 LYS 26 H -0.15 0.30 0.22 -0.55 8.42 8.24 2osgA5 LYS 26 HA 0.17 0.08 0.38 -0.75 4.32 4.19 2osgA5 LYS 26 HB2 -0.21 0.04 0.17 -0.04 1.87 1.83 2osgA5 LYS 26 HB3 -0.05 0.01 -0.00 -0.04 1.79 1.71 2osgA5 LYS 26 HG2 -0.08 0.00 0.01 -0.04 1.46 1.35 2osgA5 LYS 26 HG3 -0.14 -0.01 0.02 -0.04 1.46 1.29 2osgA5 LYS 26 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 2osgA5 LYS 26 HD3 0.03 0.00 -0.09 -0.04 1.68 1.59 2osgA5 LYS 26 HE2 0.39 -0.00 0.00 -0.04 2.99 3.33 2osgA5 LYS 26 HE3 0.13 0.00 -0.00 -0.04 2.99 3.08 2osgA5 GLU 27 H -0.02 0.16 0.04 -0.55 8.60 8.23 2osgA5 GLU 27 HA 0.00 0.18 0.61 -0.75 4.29 4.33 2osgA5 GLU 27 HB2 -0.00 -0.01 -0.27 -0.04 2.09 1.76 2osgA5 GLU 27 HB3 -0.01 -0.01 -0.12 -0.04 1.99 1.81 2osgA5 GLU 27 HG2 -0.01 -0.10 0.16 -0.04 2.34 2.35 2osgA5 GLU 27 HG3 0.00 0.07 0.04 -0.04 2.34 2.41 2osgA5 MET 28 H -0.02 0.26 0.13 -0.55 8.47 8.30 2osgA5 MET 28 HA -0.01 0.15 0.79 -0.75 4.52 4.70 2osgA5 MET 28 HB2 -0.03 0.05 -0.07 -0.04 2.15 2.06 2osgA5 MET 28 HB3 -0.01 -0.09 0.05 -0.04 2.03 1.93 2osgA5 MET 28 HG2 -0.01 0.06 -0.24 -0.04 2.63 2.41 2osgA5 MET 28 HG3 -0.01 -0.13 -0.64 -0.04 2.56 1.74 2osgA5 MET 28 HE3 0.00 0.01 -0.15 -0.04 2.10 1.92 2osgA5 THR 29 H -0.01 0.07 0.13 -0.55 8.28 7.93 2osgA5 THR 29 HA -0.01 0.12 0.49 -0.75 4.39 4.24 2osgA5 THR 29 HB -0.01 0.07 0.11 -0.04 4.32 4.46 2osgA5 THR 29 HG23 -0.01 -0.04 0.09 -0.04 1.22 1.23 2osgA5 ARG 30 H -0.01 0.16 0.18 -0.55 8.46 8.24 2osgA5 ARG 30 HA -0.01 0.07 0.57 -0.75 4.34 4.22 2osgA5 ARG 30 HB2 -0.01 0.01 0.17 -0.04 1.90 2.03 2osgA5 ARG 30 HB3 -0.01 0.05 0.04 -0.04 1.80 1.84 2osgA5 ARG 30 HG2 -0.01 0.03 -0.00 -0.04 1.67 1.65 2osgA5 ARG 30 HG3 -0.01 -0.02 0.08 -0.04 1.67 1.68 2osgA5 ARG 30 HD2 -0.01 0.00 0.04 -0.04 3.22 3.21 2osgA5 ARG 30 HD3 -0.01 0.01 0.02 -0.04 3.22 3.21 2osgA5 THR 31 H -0.01 0.17 0.18 -0.55 8.28 8.08 2osgA5 THR 31 HA -0.00 0.05 0.30 -0.75 4.39 3.98 2osgA5 THR 31 HB -0.00 0.05 0.21 -0.04 4.32 4.53 2osgA5 THR 31 HG23 -0.00 0.01 0.04 -0.04 1.22 1.23 2osgA5 GLY 32 H -0.00 0.11 -0.61 -0.55 8.43 7.37 2osgA5 GLY 32 HA2 -0.00 0.27 0.50 -0.51 4.01 4.27 2osgA5 GLY 32 HA3 -0.00 -0.08 0.23 -0.51 4.01 3.65 2osgA5 LEU 33 H -0.00 0.19 0.16 -0.55 8.37 8.17 2osgA5 LEU 33 HA 0.00 0.20 0.52 -0.75 4.35 4.32 2osgA5 LEU 33 HB2 0.00 -0.03 0.16 -0.04 1.64 1.73 2osgA5 LEU 33 HB3 0.00 0.06 0.04 -0.04 1.64 1.70 2osgA5 LEU 33 HG 0.00 0.01 0.02 -0.04 1.64 1.63 2osgA5 LEU 33 HD13 -0.00 0.02 0.05 -0.04 0.93 0.96 2osgA5 LEU 33 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 2osgA5 ALA 34 H 0.00 0.05 -0.06 -0.55 8.40 7.84 2osgA5 ALA 34 HA 0.01 0.15 0.55 -0.75 4.34 4.29 2osgA5 ALA 34 HB3 0.00 0.04 0.07 -0.04 1.41 1.47 2osgA5 THR 35 H -0.00 0.01 -0.27 -0.55 8.28 7.47 2osgA5 THR 35 HA 0.00 0.16 0.53 -0.75 4.39 4.33 2osgA5 THR 35 HB -0.00 0.06 -0.06 -0.04 4.32 4.27 2osgA5 THR 35 HG23 -0.02 0.01 0.04 -0.04 1.22 1.21 2osgA5 LYS 36 H 0.00 0.26 -0.32 -0.55 8.42 7.80 2osgA5 LYS 36 HA 0.01 0.06 0.36 -0.75 4.32 3.99 2osgA5 LYS 36 HB2 0.00 -0.01 0.14 -0.04 1.87 1.97 2osgA5 LYS 36 HB3 0.01 -0.01 -0.04 -0.04 1.79 1.71 2osgA5 LYS 36 HG2 0.00 -0.04 0.01 -0.04 1.46 1.39 2osgA5 LYS 36 HG3 0.00 0.01 -0.10 -0.04 1.46 1.33 2osgA5 LYS 36 HD2 0.00 -0.02 -0.21 -0.04 1.69 1.42 2osgA5 LYS 36 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.55 2osgA5 LYS 36 HE2 0.00 0.10 0.02 -0.04 2.99 3.07 2osgA5 LYS 36 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.90 2osgA5 ASP 37 H 0.01 0.10 -0.40 -0.55 8.40 7.57 2osgA5 ASP 37 HA 0.01 0.19 0.75 -0.75 4.63 4.82 2osgA5 ASP 37 HB2 0.01 0.08 0.09 -0.04 2.71 2.85 2osgA5 ASP 37 HB3 0.01 -0.07 -0.06 -0.04 2.70 2.54 2osgA5 GLY 38 H 0.02 0.21 -0.15 -0.55 8.43 7.97 2osgA5 GLY 38 HA2 0.05 0.03 0.36 -0.51 4.01 3.94 2osgA5 GLY 38 HA3 0.05 0.10 0.44 -0.51 4.01 4.09 2osgA5 ASN 39 H 0.03 0.14 0.10 -0.55 8.53 8.25 2osgA5 ASN 39 HA 0.02 0.11 0.34 -0.75 4.76 4.47 2osgA5 ASN 39 HB2 0.02 0.01 0.03 -0.04 2.88 2.90 2osgA5 ASN 39 HB3 0.02 0.01 0.10 -0.04 2.79 2.87 2osgA5 ASN 39 HD21 0.01 0.05 0.01 -0.04 7.03 7.06 2osgA5 ASN 39 HD22 0.01 -0.07 0.00 -0.04 7.74 7.64 2osgA5 LEU 40 H 0.05 0.14 -0.20 -0.55 8.37 7.81 2osgA5 LEU 40 HA 0.07 0.15 0.42 -0.75 4.35 4.24 2osgA5 LEU 40 HB2 0.07 0.03 -0.06 -0.04 1.64 1.64 2osgA5 LEU 40 HB3 0.05 0.12 0.01 -0.04 1.64 1.78 2osgA5 LEU 40 HG 0.03 -0.08 -0.54 -0.04 1.64 1.01 2osgA5 LEU 40 HD13 0.03 -0.01 -0.18 -0.04 0.93 0.73 2osgA5 LEU 40 HD23 0.03 -0.00 -0.20 -0.04 0.89 0.68 2osgA5 HIS 41 H 0.15 0.14 0.10 -0.55 8.41 8.26 2osgA5 HIS 41 HA 0.02 0.17 0.78 -0.75 4.63 4.84 2osgA5 HIS 41 HB2 0.01 -0.01 0.06 -0.04 3.26 3.28 2osgA5 HIS 41 HB3 0.02 0.09 -0.12 -0.04 3.20 3.14 2osgA5 HIS 41 HD2 0.01 0.04 -0.19 -0.04 6.97 6.78 2osgA5 HIS 41 HE1 0.00 0.01 -0.00 -0.04 7.75 7.71 2osgA5 GLU 42 H -0.13 0.13 0.10 -0.55 8.60 8.15 2osgA5 GLU 42 HA 0.06 0.07 0.42 -0.75 4.29 4.09 2osgA5 GLU 42 HB2 -0.05 -0.07 0.17 -0.04 2.09 2.10 2osgA5 GLU 42 HB3 0.04 0.19 0.00 -0.04 1.99 2.17 2osgA5 GLU 42 HG2 0.01 0.04 -0.40 -0.04 2.34 1.94 2osgA5 GLU 42 HG3 -0.02 -0.07 -0.17 -0.04 2.34 2.04 2osgA5 GLY 43 H 0.19 0.21 0.32 -0.55 8.43 8.60 2osgA5 GLY 43 HA2 0.13 -0.02 0.24 -0.51 4.01 3.84 2osgA5 GLY 43 HA3 0.01 0.20 0.82 -0.51 4.01 4.53 2osgA5 ASP 44 H 0.11 0.48 -0.03 -0.55 8.40 8.41 2osgA5 ASP 44 HA 0.04 0.04 0.41 -0.75 4.63 4.37 2osgA5 ASP 44 HB2 0.08 -0.02 0.10 -0.04 2.71 2.83 2osgA5 ASP 44 HB3 0.05 0.05 0.00 -0.04 2.70 2.77 2osgA5 ILE 45 H 0.04 0.12 0.21 -0.55 8.25 8.07 2osgA5 ILE 45 HA 0.15 0.06 0.46 -0.75 4.18 4.10 2osgA5 ILE 45 HB 0.05 0.03 -0.04 -0.04 1.89 1.89 2osgA5 ILE 45 HG12 0.01 -0.03 0.19 -0.04 1.49 1.61 2osgA5 ILE 45 HG13 0.03 -0.02 0.29 -0.04 1.21 1.47 2osgA5 ILE 45 HG23 0.02 0.01 0.00 -0.04 0.93 0.92 2osgA5 ILE 45 HD13 0.01 -0.05 0.01 -0.04 0.88 0.81 2osgA5 ILE 46 H 0.10 0.63 0.40 -0.55 8.25 8.83 2osgA5 ILE 46 HA 0.04 0.12 0.83 -0.75 4.18 4.41 2osgA5 ILE 46 HB 0.03 0.10 0.12 -0.04 1.89 2.10 2osgA5 ILE 46 HG12 0.04 -0.04 -0.12 -0.04 1.49 1.32 2osgA5 ILE 46 HG13 0.07 0.04 0.12 -0.04 1.21 1.40 2osgA5 ILE 46 HG23 0.02 -0.05 -0.04 -0.04 0.93 0.81 2osgA5 ILE 46 HD13 0.00 -0.04 -0.32 -0.04 0.88 0.49 2osgA5 LEU 47 H 0.02 0.86 0.37 -0.55 8.37 9.07 2osgA5 LEU 47 HA 0.02 0.13 0.75 -0.75 4.35 4.49 2osgA5 LEU 47 HB2 0.02 -0.00 -0.11 -0.04 1.64 1.51 2osgA5 LEU 47 HB3 0.01 -0.04 -0.09 -0.04 1.64 1.49 2osgA5 LEU 47 HG 0.01 -0.05 -0.17 -0.04 1.64 1.39 2osgA5 LEU 47 HD13 0.01 0.01 -0.03 -0.04 0.93 0.87 2osgA5 LEU 47 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 2osgA5 LYS 48 H 0.01 0.22 0.24 -0.55 8.42 8.34 2osgA5 LYS 48 HA 0.01 0.23 0.75 -0.75 4.32 4.56 2osgA5 LYS 48 HB2 0.01 -0.04 -0.23 -0.04 1.87 1.56 2osgA5 LYS 48 HB3 0.01 -0.07 -0.20 -0.04 1.79 1.48 2osgA5 LYS 48 HG2 0.00 0.07 -0.59 -0.04 1.46 0.90 2osgA5 LYS 48 HG3 0.01 0.03 -0.21 -0.04 1.46 1.24 2osgA5 LYS 48 HD2 0.00 -0.04 -0.19 -0.04 1.69 1.43 2osgA5 LYS 48 HD3 0.00 0.03 -0.35 -0.04 1.68 1.33 2osgA5 LYS 48 HE2 0.00 0.04 -0.11 -0.04 2.99 2.88 2osgA5 LYS 48 HE3 0.00 -0.00 -0.14 -0.04 2.99 2.81 2osgA5 ILE 49 H 0.00 1.02 0.20 -0.55 8.25 8.92 2osgA5 ILE 49 HA 0.00 0.39 1.00 -0.75 4.18 4.83 2osgA5 ILE 49 HB -0.00 0.02 0.05 -0.04 1.89 1.92 2osgA5 ILE 49 HG12 0.00 -0.15 -0.60 -0.04 1.49 0.70 2osgA5 ILE 49 HG13 -0.01 0.01 -0.12 -0.04 1.21 1.04 2osgA5 ILE 49 HG23 -0.00 0.01 -0.11 -0.04 0.93 0.78 2osgA5 ILE 49 HD13 0.00 0.03 0.05 -0.04 0.88 0.92 2osgA5 ASN 50 H 0.00 0.48 0.26 -0.55 8.53 8.72 2osgA5 ASN 50 HA 0.00 -0.04 0.40 -0.75 4.76 4.36 2osgA5 ASN 50 HB2 -0.00 -0.03 -0.09 -0.04 2.88 2.72 2osgA5 ASN 50 HB3 -0.00 0.13 0.18 -0.04 2.79 3.05 2osgA5 ASN 50 HD21 -0.00 -0.39 0.23 -0.04 7.03 6.82 2osgA5 ASN 50 HD22 -0.00 0.17 0.15 -0.04 7.74 8.02 2osgA5 GLY 51 H 0.00 0.02 -0.29 -0.55 8.43 7.61 2osgA5 GLY 51 HA2 0.00 -0.02 0.19 -0.51 4.01 3.67 2osgA5 GLY 51 HA3 0.00 0.13 0.42 -0.51 4.01 4.05 2osgA5 THR 52 H 0.00 0.27 -0.57 -0.55 8.28 7.44 2osgA5 THR 52 HA 0.00 0.14 0.95 -0.75 4.39 4.72 2osgA5 THR 52 HB -0.00 0.19 0.09 -0.04 4.32 4.55 2osgA5 THR 52 HG23 -0.00 -0.04 -0.00 -0.04 1.22 1.13 2osgA5 VAL 53 H 0.00 0.14 0.15 -0.55 8.24 7.98 2osgA5 VAL 53 HA 0.01 0.14 0.54 -0.75 4.13 4.05 2osgA5 VAL 53 HB 0.00 -0.01 0.08 -0.04 2.12 2.15 2osgA5 VAL 53 HG13 0.01 0.06 0.18 -0.04 0.97 1.17 2osgA5 VAL 53 HG23 0.00 0.01 0.10 -0.04 0.95 1.03 2osgA5 THR 54 H 0.01 0.63 0.27 -0.55 8.28 8.63 2osgA5 THR 54 HA 0.00 0.15 0.80 -0.75 4.39 4.59 2osgA5 THR 54 HB 0.02 0.24 -0.22 -0.04 4.32 4.32 2osgA5 THR 54 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 2osgA5 GLU 55 H 0.01 0.14 0.06 -0.55 8.60 8.27 2osgA5 GLU 55 HA 0.03 0.10 1.18 -0.75 4.29 4.84 2osgA5 GLU 55 HB2 0.02 0.03 0.13 -0.04 2.09 2.22 2osgA5 GLU 55 HB3 0.01 0.00 0.12 -0.04 1.99 2.08 2osgA5 GLU 55 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 2osgA5 GLU 55 HG3 0.03 0.01 0.23 -0.04 2.34 2.57 2osgA5 ASN 56 H 0.02 0.58 0.29 -0.55 8.53 8.88 2osgA5 ASN 56 HA 0.01 -0.04 0.43 -0.75 4.76 4.41 2osgA5 ASN 56 HB2 0.01 0.15 0.21 -0.04 2.88 3.21 2osgA5 ASN 56 HB3 0.01 -0.04 0.18 -0.04 2.79 2.90 2osgA5 ASN 56 HD21 0.01 0.31 -0.26 -0.04 7.03 7.05 2osgA5 ASN 56 HD22 0.01 -0.03 -0.13 -0.04 7.74 7.56 2osgA5 MET 57 H 0.01 -0.08 -1.06 -0.55 8.47 6.79 2osgA5 MET 57 HA 0.00 0.09 0.32 -0.75 4.52 4.19 2osgA5 MET 57 HB2 0.00 -0.05 -0.25 -0.04 2.15 1.81 2osgA5 MET 57 HB3 -0.01 0.04 -0.15 -0.04 2.03 1.88 2osgA5 MET 57 HG2 -0.00 0.19 -0.01 -0.04 2.63 2.76 2osgA5 MET 57 HG3 -0.00 -0.18 0.07 -0.04 2.56 2.41 2osgA5 MET 57 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 2osgA5 SER 58 H -0.00 0.11 0.11 -0.55 8.46 8.13 2osgA5 SER 58 HA -0.00 0.22 0.64 -0.75 4.49 4.59 2osgA5 SER 58 HB2 -0.01 -0.24 0.04 -0.04 3.95 3.71 2osgA5 SER 58 HB3 -0.00 0.04 0.12 -0.04 3.93 4.04 2osgA5 LEU 59 H -0.01 0.23 0.15 -0.55 8.37 8.20 2osgA5 LEU 59 HA -0.03 0.14 0.38 -0.75 4.35 4.09 2osgA5 LEU 59 HB2 -0.02 -0.01 0.18 -0.04 1.64 1.75 2osgA5 LEU 59 HB3 -0.03 0.05 -0.04 -0.04 1.64 1.59 2osgA5 LEU 59 HG -0.05 0.02 0.03 -0.04 1.64 1.60 2osgA5 LEU 59 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 2osgA5 LEU 59 HD23 -0.03 0.02 0.00 -0.04 0.89 0.84 2osgA5 THR 60 H -0.01 0.12 -0.04 -0.55 8.28 7.80 2osgA5 THR 60 HA -0.02 0.12 0.38 -0.75 4.39 4.12 2osgA5 THR 60 HB -0.01 0.08 -0.06 -0.04 4.32 4.29 2osgA5 THR 60 HG23 -0.01 0.03 0.03 -0.04 1.22 1.22 2osgA5 ASP 61 H -0.01 0.01 -0.45 -0.55 8.40 7.40 2osgA5 ASP 61 HA -0.01 0.11 0.42 -0.75 4.63 4.40 2osgA5 ASP 61 HB2 -0.01 -0.12 0.10 -0.04 2.71 2.64 2osgA5 ASP 61 HB3 -0.01 0.10 -0.01 -0.04 2.70 2.74 2osgA5 ALA 62 H -0.02 0.53 -0.11 -0.55 8.40 8.26 2osgA5 ALA 62 HA -0.02 0.08 0.38 -0.75 4.34 4.04 2osgA5 ALA 62 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 2osgA5 ARG 63 H -0.03 0.53 -0.21 -0.55 8.46 8.20 2osgA5 ARG 63 HA -0.03 0.05 0.45 -0.75 4.34 4.06 2osgA5 ARG 63 HB2 -0.02 0.06 0.13 -0.04 1.90 2.02 2osgA5 ARG 63 HB3 -0.02 -0.01 -0.03 -0.04 1.80 1.70 2osgA5 ARG 63 HG2 -0.04 -0.02 0.02 -0.04 1.67 1.59 2osgA5 ARG 63 HG3 -0.04 0.05 0.02 -0.04 1.67 1.66 2osgA5 ARG 63 HD2 -0.03 -0.05 -0.10 -0.04 3.22 3.00 2osgA5 ARG 63 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.12 2osgA5 LYS 64 H -0.02 0.47 -0.22 -0.55 8.42 8.09 2osgA5 LYS 64 HA -0.01 0.02 0.45 -0.75 4.32 4.03 2osgA5 LYS 64 HB2 -0.01 0.07 0.15 -0.04 1.87 2.04 2osgA5 LYS 64 HB3 -0.01 0.07 0.16 -0.04 1.79 1.97 2osgA5 LYS 64 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.39 2osgA5 LYS 64 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 2osgA5 LYS 64 HD2 -0.01 0.03 -0.06 -0.04 1.69 1.61 2osgA5 LYS 64 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.57 2osgA5 LYS 64 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 2osgA5 LYS 64 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 2osgA5 LEU 65 H -0.01 0.55 -0.21 -0.55 8.37 8.16 2osgA5 LEU 65 HA -0.01 0.04 0.36 -0.75 4.35 3.99 2osgA5 LEU 65 HB2 -0.01 0.03 0.09 -0.04 1.64 1.71 2osgA5 LEU 65 HB3 -0.01 0.10 0.12 -0.04 1.64 1.81 2osgA5 LEU 65 HG -0.01 -0.05 -0.13 -0.04 1.64 1.42 2osgA5 LEU 65 HD13 -0.00 0.02 0.00 -0.04 0.93 0.91 2osgA5 LEU 65 HD23 -0.01 -0.02 -0.18 -0.04 0.89 0.64 2osgA5 ILE 66 H -0.01 0.37 -0.27 -0.55 8.25 7.79 2osgA5 ILE 66 HA -0.01 0.04 0.41 -0.75 4.18 3.87 2osgA5 ILE 66 HB -0.02 0.09 0.08 -0.04 1.89 1.99 2osgA5 ILE 66 HG12 -0.02 -0.07 -0.01 -0.04 1.49 1.35 2osgA5 ILE 66 HG13 -0.02 0.12 0.09 -0.04 1.21 1.37 2osgA5 ILE 66 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.81 2osgA5 ILE 66 HD13 -0.03 -0.04 -0.04 -0.04 0.88 0.73 2osgA5 GLU 67 H -0.01 0.39 -0.27 -0.55 8.60 8.16 2osgA5 GLU 67 HA -0.01 0.03 0.42 -0.75 4.29 3.97 2osgA5 GLU 67 HB2 -0.01 0.13 0.21 -0.04 2.09 2.37 2osgA5 GLU 67 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.89 2osgA5 GLU 67 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.24 2osgA5 GLU 67 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.30 2osgA5 LYS 68 H -0.01 0.69 -0.12 -0.55 8.42 8.42 2osgA5 LYS 68 HA -0.00 0.04 0.52 -0.75 4.32 4.12 2osgA5 LYS 68 HB2 -0.01 0.15 0.11 -0.04 1.87 2.09 2osgA5 LYS 68 HB3 -0.00 -0.06 0.10 -0.04 1.79 1.78 2osgA5 LYS 68 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.37 2osgA5 LYS 68 HG3 -0.01 -0.05 -0.00 -0.04 1.46 1.36 2osgA5 LYS 68 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.62 2osgA5 LYS 68 HD3 -0.00 -0.00 0.07 -0.04 1.68 1.70 2osgA5 LYS 68 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2osgA5 LYS 68 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 2osgA5 SER 69 H -0.01 0.20 -0.84 -0.55 8.46 7.27 2osgA5 SER 69 HA -0.00 0.08 0.53 -0.75 4.49 4.34 2osgA5 SER 69 HB2 -0.01 0.24 0.20 -0.04 3.95 4.34 2osgA5 SER 69 HB3 -0.00 -0.11 0.15 -0.04 3.93 3.93 2osgA5 ARG 70 H -0.00 0.50 -0.49 -0.55 8.46 7.91 2osgA5 ARG 70 HA -0.00 0.08 0.51 -0.75 4.34 4.17 2osgA5 ARG 70 HB2 -0.00 0.08 0.06 -0.04 1.90 2.00 2osgA5 ARG 70 HB3 -0.00 -0.03 0.22 -0.04 1.80 1.95 2osgA5 ARG 70 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.62 2osgA5 ARG 70 HG3 -0.00 -0.02 -0.00 -0.04 1.67 1.61 2osgA5 ARG 70 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 2osgA5 ARG 70 HD3 -0.00 0.18 -0.01 -0.04 3.22 3.34 2osgA5 GLY 71 H -0.00 0.44 -0.04 -0.55 8.43 8.28 2osgA5 GLY 71 HA2 -0.00 0.01 0.35 -0.51 4.01 3.85 2osgA5 GLY 71 HA3 -0.00 0.08 0.49 -0.51 4.01 4.08 2osgA5 LYS 72 H -0.00 0.24 -0.02 -0.55 8.42 8.08 2osgA5 LYS 72 HA -0.00 0.14 0.87 -0.75 4.32 4.58 2osgA5 LYS 72 HB2 0.00 0.03 -0.14 -0.04 1.87 1.72 2osgA5 LYS 72 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 2osgA5 LYS 72 HG2 0.00 -0.01 -0.13 -0.04 1.46 1.29 2osgA5 LYS 72 HG3 0.00 0.03 0.00 -0.04 1.46 1.45 2osgA5 LYS 72 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 2osgA5 LYS 72 HD3 0.00 -0.06 -0.16 -0.04 1.68 1.43 2osgA5 LYS 72 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.85 2osgA5 LYS 72 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 2osgA5 LEU 73 H 0.00 0.22 0.13 -0.55 8.37 8.17 2osgA5 LEU 73 HA -0.00 0.15 0.99 -0.75 4.35 4.74 2osgA5 LEU 73 HB2 -0.00 0.05 0.05 -0.04 1.64 1.69 2osgA5 LEU 73 HB3 -0.00 0.08 -0.07 -0.04 1.64 1.61 2osgA5 LEU 73 HG -0.00 -0.01 -0.34 -0.04 1.64 1.24 2osgA5 LEU 73 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.85 2osgA5 LEU 73 HD23 -0.00 -0.03 0.08 -0.04 0.89 0.90 2osgA5 GLN 74 H 0.00 0.11 0.20 -0.55 8.47 8.24 2osgA5 GLN 74 HA 0.00 0.23 0.84 -0.75 4.36 4.67 2osgA5 GLN 74 HB2 0.00 0.09 0.01 -0.04 2.15 2.21 2osgA5 GLN 74 HB3 0.00 -0.21 0.13 -0.04 2.02 1.90 2osgA5 GLN 74 HG2 0.00 -0.04 -0.28 -0.04 2.40 2.05 2osgA5 GLN 74 HG3 0.00 0.06 0.02 -0.04 2.39 2.44 2osgA5 GLN 74 HE21 0.00 0.04 -0.02 -0.04 6.97 6.95 2osgA5 GLN 74 HE22 0.00 0.02 -0.04 -0.04 7.69 7.63 2osgA5 LEU 75 H 0.01 0.25 0.17 -0.55 8.37 8.26 2osgA5 LEU 75 HA 0.01 0.27 1.06 -0.75 4.35 4.93 2osgA5 LEU 75 HB2 0.01 0.02 0.03 -0.04 1.64 1.66 2osgA5 LEU 75 HB3 0.01 0.03 -0.02 -0.04 1.64 1.63 2osgA5 LEU 75 HG 0.00 0.01 -0.75 -0.04 1.64 0.86 2osgA5 LEU 75 HD13 0.01 0.02 -0.05 -0.04 0.93 0.87 2osgA5 LEU 75 HD23 0.00 -0.00 -0.12 -0.04 0.89 0.74 2osgA5 VAL 76 H 0.01 0.75 0.36 -0.55 8.24 8.82 2osgA5 VAL 76 HA 0.01 0.22 0.97 -0.75 4.13 4.58 2osgA5 VAL 76 HB 0.01 -0.29 0.18 -0.04 2.12 1.98 2osgA5 VAL 76 HG13 0.01 0.04 -0.06 -0.04 0.97 0.92 2osgA5 VAL 76 HG23 0.01 -0.02 -0.18 -0.04 0.95 0.72 2osgA5 VAL 77 H 0.01 0.25 0.21 -0.55 8.24 8.17 2osgA5 VAL 77 HA 0.03 0.21 1.08 -0.75 4.13 4.69 2osgA5 VAL 77 HB 0.02 0.01 0.08 -0.04 2.12 2.19 2osgA5 VAL 77 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 2osgA5 VAL 77 HG23 0.03 -0.01 -0.24 -0.04 0.95 0.69 2osgA5 LEU 78 H 0.02 0.45 0.20 -0.55 8.37 8.49 2osgA5 LEU 78 HA 0.01 0.17 0.94 -0.75 4.35 4.72 2osgA5 LEU 78 HB2 0.01 -0.08 -0.09 -0.04 1.64 1.45 2osgA5 LEU 78 HB3 0.01 -0.00 -0.08 -0.04 1.64 1.53 2osgA5 LEU 78 HG 0.01 0.07 -0.06 -0.04 1.64 1.62 2osgA5 LEU 78 HD13 0.01 0.02 -0.04 -0.04 0.93 0.88 2osgA5 LEU 78 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 2osgA5 ARG 79 H 0.00 0.18 0.11 -0.55 8.46 8.20 2osgA5 ARG 79 HA 0.00 0.07 0.84 -0.75 4.34 4.50 2osgA5 ARG 79 HB2 -0.00 -0.00 0.16 -0.04 1.90 2.01 2osgA5 ARG 79 HB3 -0.00 0.12 0.04 -0.04 1.80 1.91 2osgA5 ARG 79 HG2 0.00 -0.08 -0.21 -0.04 1.67 1.34 2osgA5 ARG 79 HG3 -0.00 0.02 0.00 -0.04 1.67 1.65 2osgA5 ARG 79 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.16 2osgA5 ARG 79 HD3 -0.01 0.04 0.01 -0.04 3.22 3.23 2osgA5 ASP 80 H -0.00 0.10 0.14 -0.55 8.40 8.09 2osgA5 ASP 80 HA 0.00 -0.02 0.31 -0.75 4.63 4.17 2osgA5 ASP 80 HB2 -0.01 0.03 0.12 -0.04 2.71 2.81 2osgA5 ASP 80 HB3 -0.01 -0.07 -0.01 -0.04 2.70 2.57 2osgA5 SER 81 H -0.00 0.02 0.16 -0.55 8.46 8.10 2osgA5 SER 81 HA -0.00 0.12 0.43 -0.75 4.49 4.28 2osgA5 SER 81 HB2 -0.00 -0.05 0.17 -0.04 3.95 4.03 2osgA5 SER 81 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.90 2osgA5 LEU 82 H -0.00 -0.09 -0.11 -0.55 8.37 7.61 2osgA5 LEU 82 HA -0.01 0.12 0.44 -0.75 4.35 4.14 2osgA5 LEU 82 HB2 -0.01 -0.06 0.04 -0.04 1.64 1.57 2osgA5 LEU 82 HB3 -0.01 -0.00 -0.00 -0.04 1.64 1.59 2osgA5 LEU 82 HG -0.01 0.03 0.04 -0.04 1.64 1.66 2osgA5 LEU 82 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.84 2osgA5 LEU 82 HD23 -0.01 0.00 0.00 -0.04 0.89 0.85 2osgA5 GLU 83 H -0.01 0.03 0.04 -0.55 8.60 8.11 2osgA5 GLU 83 HA -0.01 0.02 0.18 -0.75 4.29 3.73 2osgA5 GLU 83 HB2 -0.01 0.28 0.09 -0.04 2.09 2.41 2osgA5 GLU 83 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 2osgA5 GLU 83 HG2 -0.01 0.01 -0.07 -0.04 2.34 2.23 2osgA5 GLU 83 HG3 -0.01 -0.16 -0.41 -0.04 2.34 1.72