============================================================================= 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 1.371 -20.590 4.291 -99.200 -91.000 PHE 24 1.000 -1.405 4.236 2.709 -99.200 -91.000 HIS 41 0.900 -10.950 12.588 2.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2osgA16 MET 1 HA -0.01 -0.06 0.17 -0.75 4.52 3.87 2osgA16 MET 1 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.17 2osgA16 MET 1 HB3 -0.00 -0.01 0.15 -0.04 2.03 2.12 2osgA16 MET 1 HG2 -0.00 -0.02 -0.05 -0.04 2.63 2.52 2osgA16 MET 1 HG3 -0.00 -0.00 -0.02 -0.04 2.56 2.49 2osgA16 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 2osgA16 ILE 2 H -0.01 0.17 0.07 -0.55 8.25 7.94 2osgA16 ILE 2 HA -0.01 0.15 0.96 -0.75 4.18 4.54 2osgA16 ILE 2 HB -0.01 0.05 -0.09 -0.04 1.89 1.80 2osgA16 ILE 2 HG12 -0.01 0.02 0.08 -0.04 1.49 1.54 2osgA16 ILE 2 HG13 -0.01 -0.03 -0.02 -0.04 1.21 1.11 2osgA16 ILE 2 HG23 -0.01 -0.02 0.04 -0.04 0.93 0.90 2osgA16 ILE 2 HD13 -0.01 0.03 -0.27 -0.04 0.88 0.59 2osgA16 GLY 3 H -0.01 0.19 0.13 -0.55 8.43 8.20 2osgA16 GLY 3 HA2 -0.01 0.20 0.94 -0.51 4.01 4.63 2osgA16 GLY 3 HA3 -0.01 0.02 0.25 -0.51 4.01 3.76 2osgA16 VAL 4 H -0.02 0.20 0.15 -0.55 8.24 8.02 2osgA16 VAL 4 HA -0.01 0.18 0.94 -0.75 4.13 4.48 2osgA16 VAL 4 HB -0.02 -0.02 0.02 -0.04 2.12 2.06 2osgA16 VAL 4 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 2osgA16 VAL 4 HG23 -0.01 0.04 -0.23 -0.04 0.95 0.71 2osgA16 LEU 5 H -0.00 0.19 0.11 -0.55 8.37 8.12 2osgA16 LEU 5 HA -0.02 0.13 0.82 -0.75 4.35 4.52 2osgA16 LEU 5 HB2 0.00 -0.01 0.14 -0.04 1.64 1.73 2osgA16 LEU 5 HB3 0.01 0.03 -0.04 -0.04 1.64 1.60 2osgA16 LEU 5 HG -0.01 -0.00 -0.11 -0.04 1.64 1.48 2osgA16 LEU 5 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 2osgA16 LEU 5 HD23 0.00 0.01 -0.02 -0.04 0.89 0.85 2osgA16 LEU 6 H -0.04 0.20 0.18 -0.55 8.37 8.15 2osgA16 LEU 6 HA 0.06 0.17 0.89 -0.75 4.35 4.71 2osgA16 LEU 6 HB2 -0.06 -0.00 -0.03 -0.04 1.64 1.50 2osgA16 LEU 6 HB3 -0.14 -0.02 -0.03 -0.04 1.64 1.42 2osgA16 LEU 6 HG 0.24 0.11 0.04 -0.04 1.64 1.99 2osgA16 LEU 6 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.92 2osgA16 LEU 6 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 2osgA16 MET 7 H 0.15 0.16 0.14 -0.55 8.47 8.38 2osgA16 MET 7 HA 0.20 0.17 0.89 -0.75 4.52 5.04 2osgA16 MET 7 HB2 0.06 0.01 -0.04 -0.04 2.15 2.14 2osgA16 MET 7 HB3 0.05 0.01 0.02 -0.04 2.03 2.07 2osgA16 MET 7 HG2 0.00 0.33 -0.02 -0.04 2.63 2.90 2osgA16 MET 7 HG3 0.04 -0.10 0.13 -0.04 2.56 2.59 2osgA16 MET 7 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2osgA16 LYS 8 H -0.00 0.11 0.13 -0.55 8.42 8.11 2osgA16 LYS 8 HA -0.55 0.09 0.53 -0.75 4.32 3.63 2osgA16 LYS 8 HB2 -0.13 -0.04 0.11 -0.04 1.87 1.77 2osgA16 LYS 8 HB3 -0.13 0.08 -0.06 -0.04 1.79 1.64 2osgA16 LYS 8 HG2 -0.39 0.06 -0.08 -0.04 1.46 1.01 2osgA16 LYS 8 HG3 -0.51 -0.07 -0.09 -0.04 1.46 0.74 2osgA16 LYS 8 HD2 -0.12 -0.23 0.00 -0.04 1.69 1.30 2osgA16 LYS 8 HD3 -0.09 -0.00 -0.00 -0.04 1.68 1.55 2osgA16 LYS 8 HE2 -0.07 0.19 -0.04 -0.04 2.99 3.03 2osgA16 LYS 8 HE3 -0.09 0.02 -0.11 -0.04 2.99 2.77 2osgA16 SER 9 H -0.21 0.14 0.08 -0.55 8.46 7.93 2osgA16 SER 9 HA -0.05 0.24 0.82 -0.75 4.49 4.74 2osgA16 SER 9 HB2 -0.06 0.06 -0.02 -0.04 3.95 3.90 2osgA16 SER 9 HB3 -0.05 0.03 -0.04 -0.04 3.93 3.83 2osgA16 ARG 10 H -0.03 0.17 0.06 -0.55 8.46 8.10 2osgA16 ARG 10 HA -0.03 0.12 0.52 -0.75 4.34 4.19 2osgA16 ARG 10 HB2 -0.02 0.02 0.22 -0.04 1.90 2.08 2osgA16 ARG 10 HB3 -0.02 0.02 0.16 -0.04 1.80 1.92 2osgA16 ARG 10 HG2 -0.02 -0.06 0.06 -0.04 1.67 1.61 2osgA16 ARG 10 HG3 -0.01 0.03 0.06 -0.04 1.67 1.70 2osgA16 ARG 10 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.16 2osgA16 ARG 10 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 2osgA16 ALA 11 H -0.06 0.62 -0.23 -0.55 8.40 8.18 2osgA16 ALA 11 HA -0.03 0.18 0.78 -0.75 4.34 4.52 2osgA16 ALA 11 HB3 -0.05 0.02 -0.03 -0.04 1.41 1.30 2osgA16 ASN 12 H -0.03 0.10 -0.13 -0.55 8.53 7.93 2osgA16 ASN 12 HA -0.02 -0.00 0.38 -0.75 4.76 4.36 2osgA16 ASN 12 HB2 -0.02 0.22 -0.14 -0.04 2.88 2.90 2osgA16 ASN 12 HB3 -0.02 0.00 0.12 -0.04 2.79 2.86 2osgA16 ASN 12 HD21 -0.02 -0.09 -0.19 -0.04 7.03 6.69 2osgA16 ASN 12 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 2osgA16 GLU 13 H -0.03 0.56 0.49 -0.55 8.60 9.07 2osgA16 GLU 13 HA -0.06 0.05 0.53 -0.75 4.29 4.06 2osgA16 GLU 13 HB2 -0.01 -0.09 0.12 -0.04 2.09 2.06 2osgA16 GLU 13 HB3 -0.02 0.10 -0.14 -0.04 1.99 1.89 2osgA16 GLU 13 HG2 -0.01 -0.04 -0.07 -0.04 2.34 2.19 2osgA16 GLU 13 HG3 -0.01 0.03 -0.18 -0.04 2.34 2.14 2osgA16 GLU 14 H -0.03 0.07 0.10 -0.55 8.60 8.19 2osgA16 GLU 14 HA 0.08 -0.03 0.41 -0.75 4.29 4.00 2osgA16 GLU 14 HB2 0.03 -0.01 -0.11 -0.04 2.09 1.96 2osgA16 GLU 14 HB3 0.01 0.35 0.18 -0.04 1.99 2.48 2osgA16 GLU 14 HG2 0.06 -0.10 0.01 -0.04 2.34 2.27 2osgA16 GLU 14 HG3 0.10 -0.13 0.18 -0.04 2.34 2.45 2osgA16 TYR 15 H 0.28 0.08 0.17 -0.55 8.29 8.27 2osgA16 TYR 15 HA 0.00 0.19 0.61 -0.75 4.56 4.61 2osgA16 TYR 15 HB2 0.00 -0.07 0.12 -0.04 3.06 3.07 2osgA16 TYR 15 HB3 0.00 0.06 0.00 -0.04 2.98 3.00 2osgA16 TYR 15 HD2 0.00 -0.04 -0.02 -0.04 7.15 7.06 2osgA16 TYR 15 HE2 0.00 0.02 -0.29 -0.04 6.85 6.55 2osgA16 GLY 16 H 0.11 -0.04 0.04 -0.55 8.43 8.00 2osgA16 GLY 16 HA2 0.04 0.03 0.23 -0.51 4.01 3.80 2osgA16 GLY 16 HA3 0.04 0.23 0.66 -0.51 4.01 4.43 2osgA16 LEU 17 H 0.08 -0.05 -0.02 -0.55 8.37 7.84 2osgA16 LEU 17 HA 0.03 0.20 0.82 -0.75 4.35 4.63 2osgA16 LEU 17 HB2 0.02 -0.09 0.08 -0.04 1.64 1.61 2osgA16 LEU 17 HB3 -0.00 0.04 -0.10 -0.04 1.64 1.53 2osgA16 LEU 17 HG 0.02 0.06 -0.06 -0.04 1.64 1.62 2osgA16 LEU 17 HD13 0.09 -0.00 -0.33 -0.04 0.93 0.65 2osgA16 LEU 17 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.77 2osgA16 ARG 18 H 0.02 0.23 0.11 -0.55 8.46 8.27 2osgA16 ARG 18 HA 0.01 0.11 0.78 -0.75 4.34 4.49 2osgA16 ARG 18 HB2 0.01 0.01 0.15 -0.04 1.90 2.03 2osgA16 ARG 18 HB3 0.01 0.02 -0.04 -0.04 1.80 1.75 2osgA16 ARG 18 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 2osgA16 ARG 18 HG3 0.01 0.01 -0.09 -0.04 1.67 1.57 2osgA16 ARG 18 HD2 0.02 -0.05 -0.33 -0.04 3.22 2.81 2osgA16 ARG 18 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 2osgA16 LEU 19 H 0.01 0.21 0.16 -0.55 8.37 8.20 2osgA16 LEU 19 HA 0.00 0.14 0.96 -0.75 4.35 4.70 2osgA16 LEU 19 HB2 -0.00 0.06 0.06 -0.04 1.64 1.71 2osgA16 LEU 19 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.53 2osgA16 LEU 19 HG 0.00 0.05 -0.04 -0.04 1.64 1.61 2osgA16 LEU 19 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 2osgA16 LEU 19 HD23 0.00 0.00 0.16 -0.04 0.89 1.01 2osgA16 GLY 20 H 0.01 0.13 0.12 -0.55 8.43 8.14 2osgA16 GLY 20 HA2 0.01 0.22 0.84 -0.51 4.01 4.57 2osgA16 GLY 20 HA3 0.01 0.01 0.33 -0.51 4.01 3.85 2osgA16 SER 21 H 0.02 0.20 0.22 -0.55 8.46 8.34 2osgA16 SER 21 HA 0.04 0.17 0.78 -0.75 4.49 4.73 2osgA16 SER 21 HB2 0.04 0.02 -0.09 -0.04 3.95 3.87 2osgA16 SER 21 HB3 0.03 0.10 -0.00 -0.04 3.93 4.02 2osgA16 GLN 22 H 0.09 0.26 0.18 -0.55 8.47 8.46 2osgA16 GLN 22 HA 0.05 0.08 1.12 -0.75 4.36 4.86 2osgA16 GLN 22 HB2 0.09 0.10 -0.03 -0.04 2.15 2.28 2osgA16 GLN 22 HB3 0.05 0.01 -0.01 -0.04 2.02 2.03 2osgA16 GLN 22 HG2 0.07 -0.08 0.07 -0.04 2.40 2.42 2osgA16 GLN 22 HG3 0.12 0.03 -0.02 -0.04 2.39 2.47 2osgA16 GLN 22 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.91 2osgA16 GLN 22 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 2osgA16 ILE 23 H 0.05 0.57 0.34 -0.55 8.25 8.66 2osgA16 ILE 23 HA -0.05 0.05 0.74 -0.75 4.18 4.16 2osgA16 ILE 23 HB -0.00 0.06 0.21 -0.04 1.89 2.13 2osgA16 ILE 23 HG12 -0.03 -0.03 -0.17 -0.04 1.49 1.21 2osgA16 ILE 23 HG13 0.00 0.07 -0.05 -0.04 1.21 1.19 2osgA16 ILE 23 HG23 -0.08 -0.01 -0.08 -0.04 0.93 0.71 2osgA16 ILE 23 HD13 -0.02 -0.04 -0.20 -0.04 0.88 0.59 2osgA16 PHE 24 H -0.40 0.18 0.22 -0.55 8.34 7.78 2osgA16 PHE 24 HA 0.01 0.20 1.00 -0.75 4.62 5.08 2osgA16 PHE 24 HB2 0.01 -0.04 -0.42 -0.04 3.15 2.65 2osgA16 PHE 24 HB3 0.01 -0.04 -0.35 -0.04 3.06 2.63 2osgA16 PHE 24 HD2 0.00 0.07 -0.28 -0.04 7.28 7.03 2osgA16 PHE 24 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 2osgA16 PHE 24 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.26 2osgA16 VAL 25 H 0.22 0.39 0.10 -0.55 8.24 8.40 2osgA16 VAL 25 HA -0.01 0.09 0.54 -0.75 4.13 4.00 2osgA16 VAL 25 HB 0.09 -0.02 0.10 -0.04 2.12 2.25 2osgA16 VAL 25 HG13 0.02 0.01 -0.33 -0.04 0.97 0.63 2osgA16 VAL 25 HG23 0.05 0.03 -0.10 -0.04 0.95 0.89 2osgA16 LYS 26 H -0.11 0.26 0.18 -0.55 8.42 8.19 2osgA16 LYS 26 HA 0.21 0.10 0.43 -0.75 4.32 4.30 2osgA16 LYS 26 HB2 -0.24 0.04 0.11 -0.04 1.87 1.74 2osgA16 LYS 26 HB3 -0.06 -0.03 0.14 -0.04 1.79 1.79 2osgA16 LYS 26 HG2 -0.01 -0.00 -0.02 -0.04 1.46 1.38 2osgA16 LYS 26 HG3 0.06 0.02 -0.09 -0.04 1.46 1.41 2osgA16 LYS 26 HD2 0.18 -0.02 -0.01 -0.04 1.69 1.80 2osgA16 LYS 26 HD3 0.05 -0.00 -0.00 -0.04 1.68 1.68 2osgA16 LYS 26 HE2 0.20 0.01 -0.01 -0.04 2.99 3.15 2osgA16 LYS 26 HE3 0.11 -0.00 -0.01 -0.04 2.99 3.04 2osgA16 GLU 27 H -0.02 0.15 0.03 -0.55 8.60 8.22 2osgA16 GLU 27 HA 0.00 0.11 0.54 -0.75 4.29 4.19 2osgA16 GLU 27 HB2 -0.00 0.03 -0.04 -0.04 2.09 2.04 2osgA16 GLU 27 HB3 0.01 0.15 -0.10 -0.04 1.99 2.00 2osgA16 GLU 27 HG2 -0.01 -0.03 -0.15 -0.04 2.34 2.11 2osgA16 GLU 27 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 2osgA16 MET 28 H -0.01 0.22 0.08 -0.55 8.47 8.21 2osgA16 MET 28 HA -0.01 0.20 0.93 -0.75 4.52 4.89 2osgA16 MET 28 HB2 -0.01 -0.02 0.00 -0.04 2.15 2.09 2osgA16 MET 28 HB3 -0.01 0.01 -0.14 -0.04 2.03 1.85 2osgA16 MET 28 HG2 -0.02 -0.02 -0.02 -0.04 2.63 2.52 2osgA16 MET 28 HG3 -0.02 0.02 -0.27 -0.04 2.56 2.25 2osgA16 MET 28 HE3 -0.06 0.07 -0.02 -0.04 2.10 2.05 2osgA16 THR 29 H -0.01 0.13 0.12 -0.55 8.28 7.96 2osgA16 THR 29 HA -0.01 0.05 0.47 -0.75 4.39 4.15 2osgA16 THR 29 HB -0.01 -0.08 0.15 -0.04 4.32 4.34 2osgA16 THR 29 HG23 -0.01 0.06 -0.06 -0.04 1.22 1.18 2osgA16 ARG 30 H -0.01 0.13 0.21 -0.55 8.46 8.24 2osgA16 ARG 30 HA -0.01 0.00 0.42 -0.75 4.34 4.00 2osgA16 ARG 30 HB2 -0.01 0.05 0.16 -0.04 1.90 2.06 2osgA16 ARG 30 HB3 -0.01 0.05 0.00 -0.04 1.80 1.80 2osgA16 ARG 30 HG2 -0.01 0.04 0.03 -0.04 1.67 1.70 2osgA16 ARG 30 HG3 -0.01 -0.10 0.14 -0.04 1.67 1.66 2osgA16 ARG 30 HD2 -0.01 0.01 0.05 -0.04 3.22 3.23 2osgA16 ARG 30 HD3 -0.01 0.03 0.03 -0.04 3.22 3.23 2osgA16 THR 31 H -0.01 0.13 0.14 -0.55 8.28 8.00 2osgA16 THR 31 HA -0.00 0.05 0.32 -0.75 4.39 4.01 2osgA16 THR 31 HB -0.00 0.08 0.21 -0.04 4.32 4.57 2osgA16 THR 31 HG23 -0.00 0.00 0.07 -0.04 1.22 1.25 2osgA16 GLY 32 H -0.00 -0.07 -0.22 -0.55 8.43 7.58 2osgA16 GLY 32 HA2 -0.00 0.32 0.84 -0.51 4.01 4.65 2osgA16 GLY 32 HA3 -0.00 0.03 0.31 -0.51 4.01 3.84 2osgA16 LEU 33 H -0.00 0.21 0.18 -0.55 8.37 8.21 2osgA16 LEU 33 HA 0.00 0.21 0.59 -0.75 4.35 4.39 2osgA16 LEU 33 HB2 0.00 -0.01 0.17 -0.04 1.64 1.76 2osgA16 LEU 33 HB3 0.00 0.05 0.03 -0.04 1.64 1.69 2osgA16 LEU 33 HG 0.00 0.02 -0.00 -0.04 1.64 1.61 2osgA16 LEU 33 HD13 0.00 0.02 0.05 -0.04 0.93 0.96 2osgA16 LEU 33 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 2osgA16 ALA 34 H 0.00 0.10 0.02 -0.55 8.40 7.97 2osgA16 ALA 34 HA 0.01 0.13 0.56 -0.75 4.34 4.28 2osgA16 ALA 34 HB3 0.00 0.04 0.05 -0.04 1.41 1.47 2osgA16 THR 35 H -0.00 0.02 -0.24 -0.55 8.28 7.51 2osgA16 THR 35 HA -0.00 0.18 0.53 -0.75 4.39 4.34 2osgA16 THR 35 HB -0.01 -0.03 0.00 -0.04 4.32 4.25 2osgA16 THR 35 HG23 -0.02 0.04 0.03 -0.04 1.22 1.22 2osgA16 LYS 36 H 0.00 0.16 -0.34 -0.55 8.42 7.69 2osgA16 LYS 36 HA 0.00 0.04 0.35 -0.75 4.32 3.97 2osgA16 LYS 36 HB2 0.00 0.00 0.20 -0.04 1.87 2.03 2osgA16 LYS 36 HB3 0.00 0.01 -0.05 -0.04 1.79 1.71 2osgA16 LYS 36 HG2 0.00 -0.12 -0.01 -0.04 1.46 1.29 2osgA16 LYS 36 HG3 0.00 0.02 -0.05 -0.04 1.46 1.39 2osgA16 LYS 36 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2osgA16 LYS 36 HD3 0.00 0.00 0.03 -0.04 1.68 1.68 2osgA16 LYS 36 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 2osgA16 LYS 36 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2osgA16 ASP 37 H 0.01 0.08 -0.39 -0.55 8.40 7.55 2osgA16 ASP 37 HA 0.01 0.20 0.78 -0.75 4.63 4.87 2osgA16 ASP 37 HB2 0.01 0.02 0.04 -0.04 2.71 2.73 2osgA16 ASP 37 HB3 0.01 -0.08 -0.05 -0.04 2.70 2.54 2osgA16 GLY 38 H 0.02 0.19 -0.11 -0.55 8.43 7.98 2osgA16 GLY 38 HA2 0.04 0.05 0.37 -0.51 4.01 3.95 2osgA16 GLY 38 HA3 0.06 0.11 0.45 -0.51 4.01 4.11 2osgA16 ASN 39 H 0.03 0.11 0.11 -0.55 8.53 8.24 2osgA16 ASN 39 HA 0.03 0.17 0.46 -0.75 4.76 4.67 2osgA16 ASN 39 HB2 0.02 -0.06 0.06 -0.04 2.88 2.86 2osgA16 ASN 39 HB3 0.02 0.03 0.05 -0.04 2.79 2.85 2osgA16 ASN 39 HD21 0.01 -0.08 0.12 -0.04 7.03 7.04 2osgA16 ASN 39 HD22 0.01 0.08 0.04 -0.04 7.74 7.83 2osgA16 LEU 40 H 0.05 0.08 -0.03 -0.55 8.37 7.92 2osgA16 LEU 40 HA 0.07 0.20 0.83 -0.75 4.35 4.70 2osgA16 LEU 40 HB2 0.04 -0.06 -0.06 -0.04 1.64 1.52 2osgA16 LEU 40 HB3 0.06 0.03 -0.05 -0.04 1.64 1.63 2osgA16 LEU 40 HG 0.03 0.17 -0.46 -0.04 1.64 1.35 2osgA16 LEU 40 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.80 2osgA16 LEU 40 HD23 0.03 0.00 -0.18 -0.04 0.89 0.70 2osgA16 HIS 41 H 0.15 0.15 0.07 -0.55 8.41 8.24 2osgA16 HIS 41 HA 0.02 0.15 0.71 -0.75 4.63 4.76 2osgA16 HIS 41 HB2 0.01 0.00 0.04 -0.04 3.26 3.28 2osgA16 HIS 41 HB3 0.01 0.06 -0.15 -0.04 3.20 3.09 2osgA16 HIS 41 HD2 0.01 0.05 -0.18 -0.04 6.97 6.80 2osgA16 HIS 41 HE1 0.00 0.01 -0.00 -0.04 7.75 7.71 2osgA16 GLU 42 H -0.15 0.14 0.11 -0.55 8.60 8.15 2osgA16 GLU 42 HA 0.06 0.07 0.42 -0.75 4.29 4.09 2osgA16 GLU 42 HB2 -0.05 -0.06 0.19 -0.04 2.09 2.13 2osgA16 GLU 42 HB3 0.03 0.18 0.05 -0.04 1.99 2.22 2osgA16 GLU 42 HG2 0.01 0.07 -0.28 -0.04 2.34 2.11 2osgA16 GLU 42 HG3 -0.02 -0.09 -0.09 -0.04 2.34 2.10 2osgA16 GLY 43 H 0.19 0.28 0.37 -0.55 8.43 8.73 2osgA16 GLY 43 HA2 0.08 -0.02 0.24 -0.51 4.01 3.80 2osgA16 GLY 43 HA3 -0.01 0.20 0.83 -0.51 4.01 4.52 2osgA16 ASP 44 H 0.11 0.50 0.07 -0.55 8.40 8.53 2osgA16 ASP 44 HA 0.03 0.06 0.47 -0.75 4.63 4.45 2osgA16 ASP 44 HB2 0.09 -0.04 0.12 -0.04 2.71 2.84 2osgA16 ASP 44 HB3 0.05 0.02 -0.01 -0.04 2.70 2.72 2osgA16 ILE 45 H 0.03 0.14 0.20 -0.55 8.25 8.07 2osgA16 ILE 45 HA 0.16 0.08 0.45 -0.75 4.18 4.11 2osgA16 ILE 45 HB 0.05 0.05 -0.05 -0.04 1.89 1.90 2osgA16 ILE 45 HG12 0.00 0.04 0.13 -0.04 1.49 1.62 2osgA16 ILE 45 HG13 0.02 -0.11 0.27 -0.04 1.21 1.36 2osgA16 ILE 45 HG23 0.00 0.02 -0.01 -0.04 0.93 0.91 2osgA16 ILE 45 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 2osgA16 ILE 46 H 0.11 0.54 0.42 -0.55 8.25 8.76 2osgA16 ILE 46 HA 0.04 0.08 0.68 -0.75 4.18 4.23 2osgA16 ILE 46 HB 0.03 0.11 0.12 -0.04 1.89 2.11 2osgA16 ILE 46 HG12 0.04 -0.06 -0.08 -0.04 1.49 1.36 2osgA16 ILE 46 HG13 0.07 0.05 0.14 -0.04 1.21 1.43 2osgA16 ILE 46 HG23 0.02 -0.03 -0.07 -0.04 0.93 0.81 2osgA16 ILE 46 HD13 0.01 -0.04 -0.22 -0.04 0.88 0.59 2osgA16 LEU 47 H 0.02 0.86 0.40 -0.55 8.37 9.10 2osgA16 LEU 47 HA 0.02 0.13 0.78 -0.75 4.35 4.52 2osgA16 LEU 47 HB2 0.02 0.02 -0.11 -0.04 1.64 1.53 2osgA16 LEU 47 HB3 0.01 -0.03 -0.08 -0.04 1.64 1.50 2osgA16 LEU 47 HG 0.01 -0.06 -0.05 -0.04 1.64 1.50 2osgA16 LEU 47 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 2osgA16 LEU 47 HD23 0.01 0.01 -0.11 -0.04 0.89 0.75 2osgA16 LYS 48 H 0.01 0.26 0.27 -0.55 8.42 8.41 2osgA16 LYS 48 HA 0.01 0.24 0.70 -0.75 4.32 4.52 2osgA16 LYS 48 HB2 0.01 -0.06 -0.11 -0.04 1.87 1.67 2osgA16 LYS 48 HB3 0.01 -0.07 -0.22 -0.04 1.79 1.46 2osgA16 LYS 48 HG2 0.01 0.08 -0.06 -0.04 1.46 1.45 2osgA16 LYS 48 HG3 0.01 -0.02 -0.31 -0.04 1.46 1.10 2osgA16 LYS 48 HD2 0.00 0.01 -0.17 -0.04 1.69 1.50 2osgA16 LYS 48 HD3 0.00 -0.09 -0.36 -0.04 1.68 1.19 2osgA16 LYS 48 HE2 0.00 -0.10 -0.41 -0.04 2.99 2.44 2osgA16 LYS 48 HE3 0.00 -0.00 -0.10 -0.04 2.99 2.85 2osgA16 ILE 49 H 0.00 1.00 0.19 -0.55 8.25 8.90 2osgA16 ILE 49 HA 0.00 0.31 0.94 -0.75 4.18 4.69 2osgA16 ILE 49 HB -0.00 0.01 0.07 -0.04 1.89 1.93 2osgA16 ILE 49 HG12 0.01 0.05 -0.13 -0.04 1.49 1.37 2osgA16 ILE 49 HG13 0.00 -0.08 -0.44 -0.04 1.21 0.65 2osgA16 ILE 49 HG23 -0.00 0.01 -0.00 -0.04 0.93 0.89 2osgA16 ILE 49 HD13 -0.01 0.00 -0.08 -0.04 0.88 0.75 2osgA16 ASN 50 H 0.00 0.35 0.19 -0.55 8.53 8.52 2osgA16 ASN 50 HA 0.00 0.01 0.38 -0.75 4.76 4.39 2osgA16 ASN 50 HB2 -0.00 0.18 -0.06 -0.04 2.88 2.96 2osgA16 ASN 50 HB3 -0.00 0.05 0.24 -0.04 2.79 3.05 2osgA16 ASN 50 HD21 -0.00 0.02 -0.30 -0.04 7.03 6.71 2osgA16 ASN 50 HD22 -0.00 0.02 -0.03 -0.04 7.74 7.68 2osgA16 GLY 51 H 0.00 0.01 -0.33 -0.55 8.43 7.57 2osgA16 GLY 51 HA2 0.00 -0.02 0.19 -0.51 4.01 3.67 2osgA16 GLY 51 HA3 0.00 0.15 0.47 -0.51 4.01 4.12 2osgA16 THR 52 H 0.00 0.31 -0.57 -0.55 8.28 7.47 2osgA16 THR 52 HA 0.00 0.15 0.93 -0.75 4.39 4.71 2osgA16 THR 52 HB -0.00 0.09 0.08 -0.04 4.32 4.44 2osgA16 THR 52 HG23 -0.00 -0.04 0.03 -0.04 1.22 1.17 2osgA16 VAL 53 H 0.00 0.14 0.16 -0.55 8.24 7.99 2osgA16 VAL 53 HA 0.01 0.17 0.55 -0.75 4.13 4.10 2osgA16 VAL 53 HB 0.00 -0.00 0.08 -0.04 2.12 2.16 2osgA16 VAL 53 HG13 0.01 0.05 0.18 -0.04 0.97 1.16 2osgA16 VAL 53 HG23 0.00 0.01 0.10 -0.04 0.95 1.03 2osgA16 THR 54 H 0.01 0.57 0.18 -0.55 8.28 8.49 2osgA16 THR 54 HA 0.00 0.15 0.79 -0.75 4.39 4.58 2osgA16 THR 54 HB 0.02 0.24 -0.21 -0.04 4.32 4.33 2osgA16 THR 54 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.12 2osgA16 GLU 55 H 0.01 0.14 0.03 -0.55 8.60 8.24 2osgA16 GLU 55 HA 0.02 0.12 1.16 -0.75 4.29 4.85 2osgA16 GLU 55 HB2 0.02 0.01 0.13 -0.04 2.09 2.21 2osgA16 GLU 55 HB3 0.01 0.01 0.10 -0.04 1.99 2.07 2osgA16 GLU 55 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 2osgA16 GLU 55 HG3 0.03 0.00 0.18 -0.04 2.34 2.51 2osgA16 ASN 56 H 0.02 0.66 0.37 -0.55 8.53 9.03 2osgA16 ASN 56 HA 0.01 -0.02 0.44 -0.75 4.76 4.44 2osgA16 ASN 56 HB2 0.01 0.15 0.18 -0.04 2.88 3.18 2osgA16 ASN 56 HB3 0.01 -0.04 0.18 -0.04 2.79 2.90 2osgA16 ASN 56 HD21 0.01 0.01 -0.02 -0.04 7.03 7.00 2osgA16 ASN 56 HD22 0.01 -0.14 0.13 -0.04 7.74 7.70 2osgA16 MET 57 H 0.01 -0.07 -1.09 -0.55 8.47 6.76 2osgA16 MET 57 HA 0.00 0.10 0.33 -0.75 4.52 4.20 2osgA16 MET 57 HB2 0.00 -0.03 -0.24 -0.04 2.15 1.83 2osgA16 MET 57 HB3 -0.01 0.02 -0.16 -0.04 2.03 1.85 2osgA16 MET 57 HG2 -0.00 0.15 -0.01 -0.04 2.63 2.73 2osgA16 MET 57 HG3 -0.00 -0.17 0.08 -0.04 2.56 2.42 2osgA16 MET 57 HE3 0.00 0.07 0.04 -0.04 2.10 2.17 2osgA16 SER 58 H -0.00 0.12 0.12 -0.55 8.46 8.14 2osgA16 SER 58 HA -0.01 0.22 0.65 -0.75 4.49 4.60 2osgA16 SER 58 HB2 -0.01 -0.22 0.08 -0.04 3.95 3.76 2osgA16 SER 58 HB3 -0.01 0.04 0.11 -0.04 3.93 4.03 2osgA16 LEU 59 H -0.02 0.25 0.15 -0.55 8.37 8.21 2osgA16 LEU 59 HA -0.04 0.12 0.36 -0.75 4.35 4.04 2osgA16 LEU 59 HB2 -0.03 0.01 0.17 -0.04 1.64 1.75 2osgA16 LEU 59 HB3 -0.03 0.05 -0.05 -0.04 1.64 1.57 2osgA16 LEU 59 HG -0.06 0.02 0.02 -0.04 1.64 1.58 2osgA16 LEU 59 HD13 -0.04 0.02 0.02 -0.04 0.93 0.89 2osgA16 LEU 59 HD23 -0.08 0.01 0.01 -0.04 0.89 0.79 2osgA16 THR 60 H -0.02 0.10 -0.13 -0.55 8.28 7.68 2osgA16 THR 60 HA -0.02 0.13 0.40 -0.75 4.39 4.14 2osgA16 THR 60 HB -0.01 0.08 0.01 -0.04 4.32 4.36 2osgA16 THR 60 HG23 -0.01 0.02 0.02 -0.04 1.22 1.21 2osgA16 ASP 61 H -0.01 0.04 -0.36 -0.55 8.40 7.52 2osgA16 ASP 61 HA -0.01 0.10 0.43 -0.75 4.63 4.39 2osgA16 ASP 61 HB2 -0.01 -0.05 0.11 -0.04 2.71 2.72 2osgA16 ASP 61 HB3 -0.01 0.09 0.11 -0.04 2.70 2.85 2osgA16 ALA 62 H -0.02 0.53 -0.10 -0.55 8.40 8.27 2osgA16 ALA 62 HA -0.01 0.08 0.37 -0.75 4.34 4.03 2osgA16 ALA 62 HB3 -0.03 0.04 0.01 -0.04 1.41 1.40 2osgA16 ARG 63 H -0.02 0.46 -0.26 -0.55 8.46 8.09 2osgA16 ARG 63 HA -0.03 0.05 0.48 -0.75 4.34 4.09 2osgA16 ARG 63 HB2 -0.03 0.10 0.12 -0.04 1.90 2.04 2osgA16 ARG 63 HB3 -0.02 0.04 0.07 -0.04 1.80 1.85 2osgA16 ARG 63 HG2 -0.02 -0.03 0.05 -0.04 1.67 1.63 2osgA16 ARG 63 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.61 2osgA16 ARG 63 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.11 2osgA16 ARG 63 HD3 -0.02 0.01 -0.07 -0.04 3.22 3.10 2osgA16 LYS 64 H -0.01 0.48 -0.20 -0.55 8.42 8.13 2osgA16 LYS 64 HA -0.01 0.02 0.47 -0.75 4.32 4.05 2osgA16 LYS 64 HB2 -0.01 0.10 0.15 -0.04 1.87 2.07 2osgA16 LYS 64 HB3 -0.01 0.06 0.15 -0.04 1.79 1.95 2osgA16 LYS 64 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.35 2osgA16 LYS 64 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 2osgA16 LYS 64 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.62 2osgA16 LYS 64 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2osgA16 LYS 64 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 2osgA16 LYS 64 HE3 -0.01 -0.00 -0.12 -0.04 2.99 2.82 2osgA16 LEU 65 H -0.01 0.58 -0.18 -0.55 8.37 8.22 2osgA16 LEU 65 HA -0.01 0.03 0.38 -0.75 4.35 3.99 2osgA16 LEU 65 HB2 -0.01 0.16 0.14 -0.04 1.64 1.89 2osgA16 LEU 65 HB3 -0.01 0.03 0.01 -0.04 1.64 1.64 2osgA16 LEU 65 HG -0.00 0.06 -0.01 -0.04 1.64 1.64 2osgA16 LEU 65 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2osgA16 LEU 65 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 2osgA16 ILE 66 H -0.01 0.35 -0.28 -0.55 8.25 7.76 2osgA16 ILE 66 HA -0.01 0.03 0.41 -0.75 4.18 3.86 2osgA16 ILE 66 HB -0.01 0.09 0.08 -0.04 1.89 2.01 2osgA16 ILE 66 HG12 -0.01 -0.07 -0.01 -0.04 1.49 1.36 2osgA16 ILE 66 HG13 -0.01 0.27 0.12 -0.04 1.21 1.55 2osgA16 ILE 66 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2osgA16 ILE 66 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.75 2osgA16 GLU 67 H -0.01 0.34 -0.29 -0.55 8.60 8.10 2osgA16 GLU 67 HA -0.01 0.03 0.41 -0.75 4.29 3.97 2osgA16 GLU 67 HB2 -0.01 0.05 0.23 -0.04 2.09 2.32 2osgA16 GLU 67 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.88 2osgA16 GLU 67 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.27 2osgA16 GLU 67 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 2osgA16 LYS 68 H -0.01 0.78 -0.01 -0.55 8.42 8.63 2osgA16 LYS 68 HA -0.00 0.01 0.42 -0.75 4.32 3.99 2osgA16 LYS 68 HB2 -0.00 -0.04 0.10 -0.04 1.87 1.89 2osgA16 LYS 68 HB3 -0.00 0.07 0.07 -0.04 1.79 1.88 2osgA16 LYS 68 HG2 -0.00 -0.04 -0.01 -0.04 1.46 1.37 2osgA16 LYS 68 HG3 -0.00 -0.01 -0.00 -0.04 1.46 1.40 2osgA16 LYS 68 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.67 2osgA16 LYS 68 HD3 -0.00 0.02 0.10 -0.04 1.68 1.75 2osgA16 LYS 68 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2osgA16 LYS 68 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 2osgA16 SER 69 H -0.00 0.25 -0.66 -0.55 8.46 7.50 2osgA16 SER 69 HA -0.00 0.02 0.43 -0.75 4.49 4.19 2osgA16 SER 69 HB2 -0.00 0.14 0.12 -0.04 3.95 4.16 2osgA16 SER 69 HB3 -0.00 0.05 0.18 -0.04 3.93 4.12 2osgA16 ARG 70 H -0.00 0.57 0.08 -0.55 8.46 8.55 2osgA16 ARG 70 HA -0.00 0.09 0.58 -0.75 4.34 4.25 2osgA16 ARG 70 HB2 -0.00 0.11 0.16 -0.04 1.90 2.12 2osgA16 ARG 70 HB3 -0.00 -0.06 0.17 -0.04 1.80 1.87 2osgA16 ARG 70 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.62 2osgA16 ARG 70 HG3 -0.00 0.12 -0.00 -0.04 1.67 1.74 2osgA16 ARG 70 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.20 2osgA16 ARG 70 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.14 2osgA16 GLY 71 H -0.00 0.32 -0.01 -0.55 8.43 8.20 2osgA16 GLY 71 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 2osgA16 GLY 71 HA3 -0.00 0.10 0.57 -0.51 4.01 4.17 2osgA16 LYS 72 H -0.00 0.24 -0.05 -0.55 8.42 8.06 2osgA16 LYS 72 HA 0.00 0.13 0.86 -0.75 4.32 4.55 2osgA16 LYS 72 HB2 0.00 -0.02 0.03 -0.04 1.87 1.84 2osgA16 LYS 72 HB3 0.00 0.00 -0.07 -0.04 1.79 1.69 2osgA16 LYS 72 HG2 0.00 -0.01 0.01 -0.04 1.46 1.43 2osgA16 LYS 72 HG3 0.00 0.18 -0.19 -0.04 1.46 1.41 2osgA16 LYS 72 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 2osgA16 LYS 72 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 2osgA16 LYS 72 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.90 2osgA16 LYS 72 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2osgA16 LEU 73 H 0.00 0.16 0.13 -0.55 8.37 8.12 2osgA16 LEU 73 HA 0.00 0.18 0.96 -0.75 4.35 4.74 2osgA16 LEU 73 HB2 -0.00 0.03 0.06 -0.04 1.64 1.69 2osgA16 LEU 73 HB3 -0.00 0.10 0.03 -0.04 1.64 1.73 2osgA16 LEU 73 HG 0.00 -0.06 -0.03 -0.04 1.64 1.52 2osgA16 LEU 73 HD13 0.00 0.00 -0.29 -0.04 0.93 0.61 2osgA16 LEU 73 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 2osgA16 GLN 74 H 0.00 0.14 0.21 -0.55 8.47 8.28 2osgA16 GLN 74 HA 0.00 0.24 0.92 -0.75 4.36 4.77 2osgA16 GLN 74 HB2 0.00 0.12 -0.02 -0.04 2.15 2.21 2osgA16 GLN 74 HB3 0.00 -0.27 0.15 -0.04 2.02 1.87 2osgA16 GLN 74 HG2 0.00 -0.09 -0.18 -0.04 2.40 2.09 2osgA16 GLN 74 HG3 0.01 0.02 0.01 -0.04 2.39 2.39 2osgA16 GLN 74 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 2osgA16 GLN 74 HE22 0.00 0.03 -0.03 -0.04 7.69 7.65 2osgA16 LEU 75 H 0.01 0.26 0.16 -0.55 8.37 8.25 2osgA16 LEU 75 HA 0.01 0.25 1.03 -0.75 4.35 4.89 2osgA16 LEU 75 HB2 0.01 -0.00 0.02 -0.04 1.64 1.64 2osgA16 LEU 75 HB3 0.02 0.03 -0.02 -0.04 1.64 1.62 2osgA16 LEU 75 HG 0.01 0.01 -0.74 -0.04 1.64 0.87 2osgA16 LEU 75 HD13 0.01 0.02 -0.11 -0.04 0.93 0.81 2osgA16 LEU 75 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 2osgA16 VAL 76 H 0.01 0.79 0.38 -0.55 8.24 8.87 2osgA16 VAL 76 HA 0.01 0.21 1.00 -0.75 4.13 4.60 2osgA16 VAL 76 HB 0.01 -0.25 0.19 -0.04 2.12 2.02 2osgA16 VAL 76 HG13 0.01 0.04 -0.03 -0.04 0.97 0.95 2osgA16 VAL 76 HG23 0.01 0.04 -0.17 -0.04 0.95 0.79 2osgA16 VAL 77 H 0.01 0.26 0.22 -0.55 8.24 8.18 2osgA16 VAL 77 HA 0.02 0.21 0.97 -0.75 4.13 4.58 2osgA16 VAL 77 HB 0.03 0.01 0.00 -0.04 2.12 2.12 2osgA16 VAL 77 HG13 0.04 0.00 -0.28 -0.04 0.97 0.69 2osgA16 VAL 77 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 2osgA16 LEU 78 H 0.02 0.31 0.16 -0.55 8.37 8.30 2osgA16 LEU 78 HA 0.01 0.17 0.96 -0.75 4.35 4.73 2osgA16 LEU 78 HB2 0.01 0.02 0.04 -0.04 1.64 1.67 2osgA16 LEU 78 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 2osgA16 LEU 78 HG 0.00 0.05 -0.02 -0.04 1.64 1.63 2osgA16 LEU 78 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.79 2osgA16 LEU 78 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2osgA16 ARG 79 H 0.00 0.20 0.10 -0.55 8.46 8.21 2osgA16 ARG 79 HA -0.01 0.05 0.69 -0.75 4.34 4.32 2osgA16 ARG 79 HB2 -0.00 -0.03 0.18 -0.04 1.90 2.00 2osgA16 ARG 79 HB3 -0.01 0.13 0.05 -0.04 1.80 1.93 2osgA16 ARG 79 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.61 2osgA16 ARG 79 HG3 -0.00 -0.01 -0.01 -0.04 1.67 1.60 2osgA16 ARG 79 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.18 2osgA16 ARG 79 HD3 -0.01 0.04 0.02 -0.04 3.22 3.23 2osgA16 ASP 80 H -0.01 0.13 0.21 -0.55 8.40 8.18 2osgA16 ASP 80 HA -0.01 0.03 0.33 -0.75 4.63 4.22 2osgA16 ASP 80 HB2 -0.02 0.04 0.15 -0.04 2.71 2.84 2osgA16 ASP 80 HB3 -0.01 -0.11 0.05 -0.04 2.70 2.59 2osgA16 SER 81 H -0.01 0.09 0.11 -0.55 8.46 8.10 2osgA16 SER 81 HA -0.01 0.28 0.85 -0.75 4.49 4.85 2osgA16 SER 81 HB2 -0.01 0.01 0.04 -0.04 3.95 3.95 2osgA16 SER 81 HB3 -0.01 -0.03 0.16 -0.04 3.93 4.01 2osgA16 LEU 82 H -0.01 0.07 -0.20 -0.55 8.37 7.69 2osgA16 LEU 82 HA -0.01 0.13 0.68 -0.75 4.35 4.40 2osgA16 LEU 82 HB2 -0.01 -0.05 0.07 -0.04 1.64 1.61 2osgA16 LEU 82 HB3 -0.01 0.06 -0.08 -0.04 1.64 1.57 2osgA16 LEU 82 HG -0.01 -0.00 -0.01 -0.04 1.64 1.57 2osgA16 LEU 82 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 2osgA16 LEU 82 HD23 -0.01 0.01 0.06 -0.04 0.89 0.91 2osgA16 GLU 83 H -0.01 0.09 0.06 -0.55 8.60 8.19 2osgA16 GLU 83 HA -0.01 0.27 0.68 -0.75 4.29 4.48 2osgA16 GLU 83 HB2 -0.01 0.01 0.02 -0.04 2.09 2.07 2osgA16 GLU 83 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 2osgA16 GLU 83 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 2osgA16 GLU 83 HG3 -0.01 0.02 -0.05 -0.04 2.34 2.27