============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 7 0.900 -14.874 199.495-177.581 -99.200 -91.000 HIS 9 0.900 -10.633 204.337-171.234 -99.200 -91.000 TYR 38 0.840 -20.508 181.935-189.555 -99.200 -91.000 HIS 60 0.900 -25.952 210.301-190.756 -99.200 -91.000 PHE 75 1.000 -4.137 201.978-185.379 -99.200 -91.000 HIS 102 0.900 -7.390 203.602-175.950 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qoxS1 MET 1 HA 0.01 -0.14 0.21 -0.75 4.52 3.84 2qoxS1 MET 1 HB2 0.01 -0.05 0.03 -0.04 2.15 2.09 2qoxS1 MET 1 HB3 0.01 0.14 -0.12 -0.04 2.03 2.01 2qoxS1 MET 1 HG2 0.00 -0.04 -0.01 -0.04 2.63 2.54 2qoxS1 MET 1 HG3 0.00 0.11 -0.16 -0.04 2.56 2.47 2qoxS1 MET 1 HE3 0.00 -0.01 0.04 -0.04 2.10 2.09 2qoxS1 GLU 2 H 0.01 -0.00 0.07 -0.55 8.60 8.13 2qoxS1 GLU 2 HA 0.02 0.11 0.42 -0.75 4.29 4.09 2qoxS1 GLU 2 HB2 0.01 -0.11 0.19 -0.04 2.09 2.15 2qoxS1 GLU 2 HB3 0.02 -0.02 0.00 -0.04 1.99 1.95 2qoxS1 GLU 2 HG2 0.01 -0.01 0.05 -0.04 2.34 2.36 2qoxS1 GLU 2 HG3 0.02 -0.02 0.03 -0.04 2.34 2.32 2qoxS1 THR 3 H 0.01 -0.03 0.02 -0.55 8.28 7.73 2qoxS1 THR 3 HA 0.01 -0.07 0.35 -0.75 4.39 3.93 2qoxS1 THR 3 HB 0.01 -0.07 -0.08 -0.04 4.32 4.14 2qoxS1 THR 3 HG23 0.01 0.02 -0.47 -0.04 1.22 0.74 2qoxS1 ILE 4 H 0.01 -0.02 0.05 -0.55 8.25 7.75 2qoxS1 ILE 4 HA 0.01 0.24 1.05 -0.75 4.18 4.73 2qoxS1 ILE 4 HB 0.00 -0.01 0.12 -0.04 1.89 1.97 2qoxS1 ILE 4 HG12 0.03 -0.01 -0.05 -0.04 1.49 1.42 2qoxS1 ILE 4 HG13 0.02 -0.12 0.02 -0.04 1.21 1.09 2qoxS1 ILE 4 HG23 0.03 0.01 0.02 -0.04 0.93 0.96 2qoxS1 ILE 4 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.70 2qoxS1 ALA 5 H -0.01 0.49 0.25 -0.55 8.40 8.59 2qoxS1 ALA 5 HA -0.00 0.03 0.63 -0.75 4.34 4.25 2qoxS1 ALA 5 HB3 0.01 0.05 -0.13 -0.04 1.41 1.29 2qoxS1 LYS 6 H -0.01 0.13 0.18 -0.55 8.42 8.17 2qoxS1 LYS 6 HA -0.02 0.23 1.13 -0.75 4.32 4.91 2qoxS1 LYS 6 HB2 -0.04 -0.07 0.10 -0.04 1.87 1.82 2qoxS1 LYS 6 HB3 -0.08 -0.02 0.07 -0.04 1.79 1.72 2qoxS1 LYS 6 HG2 -0.03 -0.03 0.11 -0.04 1.46 1.47 2qoxS1 LYS 6 HG3 -0.04 -0.05 -0.04 -0.04 1.46 1.29 2qoxS1 LYS 6 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.56 2qoxS1 LYS 6 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.60 2qoxS1 LYS 6 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.88 2qoxS1 LYS 6 HE3 -0.09 -0.04 -0.04 -0.04 2.99 2.77 2qoxS1 HIS 7 H 0.07 0.51 0.15 -0.55 8.41 8.61 2qoxS1 HIS 7 HA 0.01 0.19 0.80 -0.75 4.63 4.88 2qoxS1 HIS 7 HB2 -0.01 0.06 -0.13 -0.04 3.26 3.14 2qoxS1 HIS 7 HB3 -0.00 -0.16 0.19 -0.04 3.20 3.18 2qoxS1 HIS 7 HD2 0.00 0.03 -0.02 -0.04 6.97 6.93 2qoxS1 HIS 7 HE1 0.03 0.02 -0.03 -0.04 7.75 7.73 2qoxS1 ARG 8 H 0.00 0.13 -0.00 -0.55 8.46 8.04 2qoxS1 ARG 8 HA 0.46 -0.05 0.52 -0.75 4.34 4.52 2qoxS1 ARG 8 HB2 0.06 0.03 0.09 -0.04 1.90 2.04 2qoxS1 ARG 8 HB3 0.20 0.04 0.04 -0.04 1.80 2.04 2qoxS1 ARG 8 HG2 -0.42 -0.02 0.05 -0.04 1.67 1.25 2qoxS1 ARG 8 HG3 -0.09 -0.02 0.03 -0.04 1.67 1.55 2qoxS1 ARG 8 HD2 -0.16 0.01 0.01 -0.04 3.22 3.04 2qoxS1 ARG 8 HD3 -0.04 0.02 0.01 -0.04 3.22 3.18 2qoxS1 HIS 9 H 0.26 0.07 0.27 -0.55 8.41 8.45 2qoxS1 HIS 9 HA -0.00 -0.04 0.46 -0.75 4.63 4.29 2qoxS1 HIS 9 HB2 0.04 0.19 -0.12 -0.04 3.26 3.33 2qoxS1 HIS 9 HB3 0.04 0.01 0.24 -0.04 3.20 3.44 2qoxS1 HIS 9 HD2 0.10 -0.06 -0.12 -0.04 6.97 6.85 2qoxS1 HIS 9 HE1 0.04 0.01 0.04 -0.04 7.75 7.79 2qoxS1 ALA 10 H 0.04 0.92 0.42 -0.55 8.40 9.24 2qoxS1 ALA 10 HA 0.23 0.06 0.45 -0.75 4.34 4.33 2qoxS1 ALA 10 HB3 -0.01 -0.05 0.09 -0.04 1.41 1.40 2qoxS1 ARG 11 H 0.06 0.08 0.21 -0.55 8.46 8.25 2qoxS1 ARG 11 HA 0.04 0.21 0.54 -0.75 4.34 4.38 2qoxS1 ARG 11 HB2 0.02 -0.09 0.10 -0.04 1.90 1.89 2qoxS1 ARG 11 HB3 0.02 -0.00 0.15 -0.04 1.80 1.93 2qoxS1 ARG 11 HG2 0.11 0.07 0.09 -0.04 1.67 1.89 2qoxS1 ARG 11 HG3 0.06 -0.03 0.06 -0.04 1.67 1.71 2qoxS1 ARG 11 HD2 0.04 -0.02 0.03 -0.04 3.22 3.23 2qoxS1 ARG 11 HD3 0.03 -0.02 0.07 -0.04 3.22 3.27 2qoxS1 SER 12 H -0.02 -0.07 -0.42 -0.55 8.46 7.40 2qoxS1 SER 12 HA -0.01 0.20 0.79 -0.75 4.49 4.71 2qoxS1 SER 12 HB2 -0.03 -0.00 -0.06 -0.04 3.95 3.82 2qoxS1 SER 12 HB3 -0.04 -0.03 -0.06 -0.04 3.93 3.75 2qoxS1 SER 13 H -0.02 0.01 0.02 -0.55 8.46 7.93 2qoxS1 SER 13 HA -0.02 0.42 0.27 -0.75 4.49 4.40 2qoxS1 SER 13 HB2 -0.01 0.04 0.13 -0.04 3.95 4.06 2qoxS1 SER 13 HB3 -0.01 0.12 0.12 -0.04 3.93 4.12 2qoxS1 ALA 14 H -0.01 0.05 0.05 -0.55 8.40 7.94 2qoxS1 ALA 14 HA -0.02 0.21 0.78 -0.75 4.34 4.56 2qoxS1 ALA 14 HB3 -0.01 0.05 0.02 -0.04 1.41 1.42 2qoxS1 GLN 15 H -0.01 0.23 0.12 -0.55 8.47 8.27 2qoxS1 GLN 15 HA 0.00 0.13 0.23 -0.75 4.36 3.97 2qoxS1 GLN 15 HB2 0.00 0.11 0.06 -0.04 2.15 2.27 2qoxS1 GLN 15 HB3 0.00 0.08 0.10 -0.04 2.02 2.15 2qoxS1 GLN 15 HG2 -0.00 -0.15 -0.01 -0.04 2.40 2.20 2qoxS1 GLN 15 HG3 -0.00 0.10 -0.01 -0.04 2.39 2.44 2qoxS1 GLN 15 HE21 -0.00 0.04 0.03 -0.04 6.97 6.99 2qoxS1 GLN 15 HE22 -0.00 0.05 0.02 -0.04 7.69 7.72 2qoxS1 LYS 16 H -0.01 -0.20 -1.13 -0.55 8.42 6.53 2qoxS1 LYS 16 HA -0.01 0.24 0.58 -0.75 4.32 4.38 2qoxS1 LYS 16 HB2 -0.01 -0.12 -0.08 -0.04 1.87 1.61 2qoxS1 LYS 16 HB3 -0.01 0.04 -0.06 -0.04 1.79 1.72 2qoxS1 LYS 16 HG2 -0.01 0.13 -0.06 -0.04 1.46 1.48 2qoxS1 LYS 16 HG3 -0.01 -0.11 -0.09 -0.04 1.46 1.21 2qoxS1 LYS 16 HD2 -0.01 -0.21 0.03 -0.04 1.69 1.45 2qoxS1 LYS 16 HD3 -0.01 0.05 -0.01 -0.04 1.68 1.67 2qoxS1 LYS 16 HE2 -0.01 0.07 -0.01 -0.04 2.99 3.00 2qoxS1 LYS 16 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 2qoxS1 VAL 17 H -0.01 0.24 -0.07 -0.55 8.24 7.85 2qoxS1 VAL 17 HA -0.02 0.11 0.56 -0.75 4.13 4.02 2qoxS1 VAL 17 HB -0.02 0.03 -0.00 -0.04 2.12 2.09 2qoxS1 VAL 17 HG13 -0.05 -0.01 -0.01 -0.04 0.97 0.86 2qoxS1 VAL 17 HG23 -0.03 0.00 -0.17 -0.04 0.95 0.71 2qoxS1 ARG 18 H -0.00 0.56 0.02 -0.55 8.46 8.48 2qoxS1 ARG 18 HA 0.02 0.04 0.28 -0.75 4.34 3.93 2qoxS1 ARG 18 HB2 0.03 0.09 0.10 -0.04 1.90 2.08 2qoxS1 ARG 18 HB3 0.03 -0.06 0.03 -0.04 1.80 1.76 2qoxS1 ARG 18 HG2 0.01 0.03 -0.24 -0.04 1.67 1.42 2qoxS1 ARG 18 HG3 0.01 0.10 -0.20 -0.04 1.67 1.55 2qoxS1 ARG 18 HD2 0.01 -0.24 -0.49 -0.04 3.22 2.46 2qoxS1 ARG 18 HD3 0.01 0.06 -0.10 -0.04 3.22 3.15 2qoxS1 LEU 19 H -0.00 -0.03 -1.94 -0.55 8.37 5.86 2qoxS1 LEU 19 HA 0.01 0.18 0.69 -0.75 4.35 4.47 2qoxS1 LEU 19 HB2 0.00 0.39 -0.05 -0.04 1.64 1.94 2qoxS1 LEU 19 HB3 -0.00 0.27 -0.06 -0.04 1.64 1.80 2qoxS1 LEU 19 HG 0.00 -0.02 -0.06 -0.04 1.64 1.52 2qoxS1 LEU 19 HD13 0.00 -0.00 0.06 -0.04 0.93 0.95 2qoxS1 LEU 19 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 2qoxS1 VAL 20 H -0.00 0.41 0.12 -0.55 8.24 8.22 2qoxS1 VAL 20 HA 0.00 0.25 0.93 -0.75 4.13 4.56 2qoxS1 VAL 20 HB -0.00 0.07 0.03 -0.04 2.12 2.17 2qoxS1 VAL 20 HG13 -0.02 0.01 0.07 -0.04 0.97 0.99 2qoxS1 VAL 20 HG23 -0.00 0.00 -0.08 -0.04 0.95 0.83 2qoxS1 ALA 21 H -0.00 0.51 0.18 -0.55 8.40 8.54 2qoxS1 ALA 21 HA 0.00 0.07 0.32 -0.75 4.34 3.98 2qoxS1 ALA 21 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 2qoxS1 ASP 22 H 0.01 0.16 -1.59 -0.55 8.40 6.44 2qoxS1 ASP 22 HA 0.02 0.19 0.71 -0.75 4.63 4.81 2qoxS1 ASP 22 HB2 0.01 0.08 -0.21 -0.04 2.71 2.56 2qoxS1 ASP 22 HB3 0.02 0.03 -0.07 -0.04 2.70 2.63 2qoxS1 LEU 23 H 0.01 0.34 0.07 -0.55 8.37 8.24 2qoxS1 LEU 23 HA 0.01 0.10 0.38 -0.75 4.35 4.09 2qoxS1 LEU 23 HB2 0.01 0.00 -0.03 -0.04 1.64 1.58 2qoxS1 LEU 23 HB3 0.01 0.00 0.10 -0.04 1.64 1.71 2qoxS1 LEU 23 HG 0.01 0.08 0.23 -0.04 1.64 1.92 2qoxS1 LEU 23 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 2qoxS1 LEU 23 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 2qoxS1 ILE 24 H 0.01 -0.05 -0.57 -0.55 8.25 7.09 2qoxS1 ILE 24 HA 0.01 0.15 0.49 -0.75 4.18 4.08 2qoxS1 ILE 24 HB 0.01 -0.12 -0.04 -0.04 1.89 1.70 2qoxS1 ILE 24 HG12 0.00 0.06 -0.14 -0.04 1.49 1.38 2qoxS1 ILE 24 HG13 0.01 0.01 -0.07 -0.04 1.21 1.11 2qoxS1 ILE 24 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.72 2qoxS1 ILE 24 HD13 -0.00 -0.02 -0.14 -0.04 0.88 0.67 2qoxS1 ARG 25 H 0.02 0.03 -0.22 -0.55 8.46 7.74 2qoxS1 ARG 25 HA 0.03 -0.01 0.22 -0.75 4.34 3.84 2qoxS1 ARG 25 HB2 0.03 0.01 0.08 -0.04 1.90 1.99 2qoxS1 ARG 25 HB3 0.02 0.07 0.07 -0.04 1.80 1.93 2qoxS1 ARG 25 HG2 0.03 0.04 -0.04 -0.04 1.67 1.66 2qoxS1 ARG 25 HG3 0.05 -0.07 0.06 -0.04 1.67 1.67 2qoxS1 ARG 25 HD2 0.03 -0.01 0.06 -0.04 3.22 3.26 2qoxS1 ARG 25 HD3 0.03 -0.04 0.06 -0.04 3.22 3.24 2qoxS1 GLY 26 H 0.02 0.27 -0.03 -0.55 8.43 8.14 2qoxS1 GLY 26 HA2 0.02 0.05 0.27 -0.51 4.01 3.84 2qoxS1 GLY 26 HA3 0.02 0.10 0.83 -0.51 4.01 4.45 2qoxS1 LYS 27 H 0.01 0.38 -0.09 -0.55 8.42 8.16 2qoxS1 LYS 27 HA 0.01 -0.09 0.31 -0.75 4.32 3.79 2qoxS1 LYS 27 HB2 0.01 0.01 0.15 -0.04 1.87 2.00 2qoxS1 LYS 27 HB3 0.01 -0.13 0.03 -0.04 1.79 1.66 2qoxS1 LYS 27 HG2 0.01 0.23 0.01 -0.04 1.46 1.67 2qoxS1 LYS 27 HG3 0.01 0.10 0.06 -0.04 1.46 1.59 2qoxS1 LYS 27 HD2 0.01 -0.09 0.02 -0.04 1.69 1.59 2qoxS1 LYS 27 HD3 0.01 -0.05 0.04 -0.04 1.68 1.64 2qoxS1 LYS 27 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2qoxS1 LYS 27 HE3 0.01 -0.08 0.01 -0.04 2.99 2.88 2qoxS1 LYS 28 H 0.01 0.10 0.25 -0.55 8.42 8.23 2qoxS1 LYS 28 HA 0.01 0.14 0.50 -0.75 4.32 4.22 2qoxS1 LYS 28 HB2 0.01 -0.10 -0.06 -0.04 1.87 1.69 2qoxS1 LYS 28 HB3 0.01 -0.14 0.32 -0.04 1.79 1.94 2qoxS1 LYS 28 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 2qoxS1 LYS 28 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 2qoxS1 LYS 28 HD2 0.01 0.06 0.10 -0.04 1.69 1.82 2qoxS1 LYS 28 HD3 0.01 0.08 0.11 -0.04 1.68 1.84 2qoxS1 LYS 28 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 2qoxS1 LYS 28 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 2qoxS1 VAL 29 H 0.01 0.01 0.27 -0.55 8.24 7.98 2qoxS1 VAL 29 HA 0.01 0.23 0.91 -0.75 4.13 4.53 2qoxS1 VAL 29 HB 0.01 0.00 0.14 -0.04 2.12 2.22 2qoxS1 VAL 29 HG13 0.00 0.00 -0.18 -0.04 0.97 0.76 2qoxS1 VAL 29 HG23 0.01 0.06 -0.50 -0.04 0.95 0.47 2qoxS1 SER 30 H 0.01 0.24 0.20 -0.55 8.46 8.36 2qoxS1 SER 30 HA 0.00 0.08 0.38 -0.75 4.49 4.20 2qoxS1 SER 30 HB2 0.01 -0.01 0.14 -0.04 3.95 4.04 2qoxS1 SER 30 HB3 0.01 0.06 0.03 -0.04 3.93 3.98 2qoxS1 GLN 31 H 0.01 0.01 -0.24 -0.55 8.47 7.71 2qoxS1 GLN 31 HA 0.02 0.07 0.38 -0.75 4.36 4.07 2qoxS1 GLN 31 HB2 0.01 -0.09 -0.06 -0.04 2.15 1.97 2qoxS1 GLN 31 HB3 0.02 0.15 -0.19 -0.04 2.02 1.95 2qoxS1 GLN 31 HG2 0.02 -0.05 -0.02 -0.04 2.40 2.30 2qoxS1 GLN 31 HG3 0.01 0.03 -0.04 -0.04 2.39 2.35 2qoxS1 GLN 31 HE21 0.02 0.02 -0.02 -0.04 6.97 6.96 2qoxS1 GLN 31 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 2qoxS1 ALA 32 H 0.01 -0.00 -0.48 -0.55 8.40 7.38 2qoxS1 ALA 32 HA 0.01 0.08 0.32 -0.75 4.34 4.00 2qoxS1 ALA 32 HB3 0.01 0.09 0.02 -0.04 1.41 1.49 2qoxS1 LEU 33 H 0.00 0.69 -0.07 -0.55 8.37 8.44 2qoxS1 LEU 33 HA -0.02 -0.05 0.30 -0.75 4.35 3.83 2qoxS1 LEU 33 HB2 -0.01 0.11 0.02 -0.04 1.64 1.72 2qoxS1 LEU 33 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.52 2qoxS1 LEU 33 HG -0.00 0.38 -0.06 -0.04 1.64 1.92 2qoxS1 LEU 33 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.79 2qoxS1 LEU 33 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 2qoxS1 ASP 34 H 0.01 0.51 -0.33 -0.55 8.40 8.04 2qoxS1 ASP 34 HA 0.02 -0.06 0.28 -0.75 4.63 4.12 2qoxS1 ASP 34 HB2 0.04 0.34 0.18 -0.04 2.71 3.22 2qoxS1 ASP 34 HB3 0.08 -0.05 -0.03 -0.04 2.70 2.66 2qoxS1 ILE 35 H 0.03 0.46 -0.37 -0.55 8.25 7.81 2qoxS1 ILE 35 HA 0.07 0.04 0.31 -0.75 4.18 3.85 2qoxS1 ILE 35 HB 0.02 -0.10 0.05 -0.04 1.89 1.81 2qoxS1 ILE 35 HG12 0.02 0.28 0.23 -0.04 1.49 1.98 2qoxS1 ILE 35 HG13 0.02 0.01 -0.01 -0.04 1.21 1.19 2qoxS1 ILE 35 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 2qoxS1 ILE 35 HD13 0.03 -0.07 -0.05 -0.04 0.88 0.75 2qoxS1 LEU 36 H 0.00 0.39 -0.03 -0.55 8.37 8.19 2qoxS1 LEU 36 HA -0.01 -0.05 0.23 -0.75 4.35 3.76 2qoxS1 LEU 36 HB2 -0.03 0.10 0.11 -0.04 1.64 1.79 2qoxS1 LEU 36 HB3 -0.03 -0.06 -0.12 -0.04 1.64 1.39 2qoxS1 LEU 36 HG -0.01 -0.01 -0.15 -0.04 1.64 1.43 2qoxS1 LEU 36 HD13 -0.02 -0.05 -0.07 -0.04 0.93 0.75 2qoxS1 LEU 36 HD23 -0.00 0.05 -0.08 -0.04 0.89 0.82 2qoxS1 THR 37 H -0.07 0.75 -0.28 -0.55 8.28 8.13 2qoxS1 THR 37 HA -0.15 -0.09 0.31 -0.75 4.39 3.70 2qoxS1 THR 37 HB -0.43 -0.10 -0.01 -0.04 4.32 3.73 2qoxS1 THR 37 HG23 -0.12 0.05 -0.08 -0.04 1.22 1.03 2qoxS1 TYR 38 H -0.01 0.57 -0.22 -0.55 8.29 8.08 2qoxS1 TYR 38 HA -0.00 0.04 0.90 -0.75 4.56 4.74 2qoxS1 TYR 38 HB2 -0.00 0.17 0.23 -0.04 3.06 3.42 2qoxS1 TYR 38 HB3 -0.00 -0.10 0.21 -0.04 2.98 3.05 2qoxS1 TYR 38 HD2 -0.00 0.05 0.03 -0.04 7.15 7.18 2qoxS1 TYR 38 HE2 -0.00 -0.04 -0.02 -0.04 6.85 6.75 2qoxS1 THR 39 H 0.03 0.30 -0.48 -0.55 8.28 7.59 2qoxS1 THR 39 HA 0.05 0.05 0.52 -0.75 4.39 4.25 2qoxS1 THR 39 HB 0.02 -0.11 0.01 -0.04 4.32 4.19 2qoxS1 THR 39 HG23 0.04 0.04 -0.16 -0.04 1.22 1.10 2qoxS1 ASN 40 H 0.04 0.15 0.00 -0.55 8.53 8.18 2qoxS1 ASN 40 HA 0.01 -0.02 0.46 -0.75 4.76 4.46 2qoxS1 ASN 40 HB2 0.01 -0.02 0.03 -0.04 2.88 2.86 2qoxS1 ASN 40 HB3 0.02 0.02 0.09 -0.04 2.79 2.89 2qoxS1 ASN 40 HD21 0.03 0.04 0.03 -0.04 7.03 7.08 2qoxS1 ASN 40 HD22 0.02 -0.02 0.06 -0.04 7.74 7.75 2qoxS1 LYS 41 H -0.00 0.09 0.08 -0.55 8.42 8.03 2qoxS1 LYS 41 HA -0.00 0.05 0.37 -0.75 4.32 3.98 2qoxS1 LYS 41 HB2 0.00 0.10 -0.34 -0.04 1.87 1.59 2qoxS1 LYS 41 HB3 -0.00 -0.11 0.15 -0.04 1.79 1.78 2qoxS1 LYS 41 HG2 0.00 -0.08 0.14 -0.04 1.46 1.48 2qoxS1 LYS 41 HG3 0.00 0.25 0.15 -0.04 1.46 1.83 2qoxS1 LYS 41 HD2 0.00 0.03 0.00 -0.04 1.69 1.69 2qoxS1 LYS 41 HD3 0.00 0.00 -0.03 -0.04 1.68 1.62 2qoxS1 LYS 41 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2qoxS1 LYS 41 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 2qoxS1 LYS 42 H -0.01 0.20 0.10 -0.55 8.42 8.16 2qoxS1 LYS 42 HA -0.01 0.08 0.40 -0.75 4.32 4.03 2qoxS1 LYS 42 HB2 -0.01 0.08 0.05 -0.04 1.87 1.95 2qoxS1 LYS 42 HB3 -0.01 -0.05 -0.08 -0.04 1.79 1.61 2qoxS1 LYS 42 HG2 -0.02 0.02 -0.03 -0.04 1.46 1.40 2qoxS1 LYS 42 HG3 -0.03 -0.02 -0.17 -0.04 1.46 1.21 2qoxS1 LYS 42 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.54 2qoxS1 LYS 42 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 2qoxS1 LYS 42 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 2qoxS1 LYS 42 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 2qoxS1 ALA 43 H -0.02 0.14 0.20 -0.55 8.40 8.17 2qoxS1 ALA 43 HA -0.05 -0.07 0.34 -0.75 4.34 3.81 2qoxS1 ALA 43 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 2qoxS1 ALA 44 H -0.02 0.37 -0.65 -0.55 8.40 7.55 2qoxS1 ALA 44 HA -0.02 -0.02 0.28 -0.75 4.34 3.83 2qoxS1 ALA 44 HB3 -0.02 0.07 0.02 -0.04 1.41 1.43 2qoxS1 VAL 45 H -0.03 0.24 -0.07 -0.55 8.24 7.84 2qoxS1 VAL 45 HA -0.03 0.04 0.28 -0.75 4.13 3.67 2qoxS1 VAL 45 HB -0.02 0.01 -0.02 -0.04 2.12 2.04 2qoxS1 VAL 45 HG13 -0.02 0.00 0.04 -0.04 0.97 0.95 2qoxS1 VAL 45 HG23 -0.03 0.11 -0.02 -0.04 0.95 0.97 2qoxS1 LEU 46 H -0.06 0.16 -0.37 -0.55 8.37 7.54 2qoxS1 LEU 46 HA -0.12 0.02 0.34 -0.75 4.35 3.84 2qoxS1 LEU 46 HB2 -0.13 -0.08 0.23 -0.04 1.64 1.62 2qoxS1 LEU 46 HB3 -0.32 -0.02 0.06 -0.04 1.64 1.32 2qoxS1 LEU 46 HG -0.08 0.05 -0.03 -0.04 1.64 1.54 2qoxS1 LEU 46 HD13 -0.12 -0.03 0.00 -0.04 0.93 0.74 2qoxS1 LEU 46 HD23 -0.09 -0.00 -0.05 -0.04 0.89 0.70 2qoxS1 VAL 47 H -0.08 0.33 0.06 -0.55 8.24 8.00 2qoxS1 VAL 47 HA -0.05 -0.04 0.23 -0.75 4.13 3.51 2qoxS1 VAL 47 HB -0.03 0.09 -0.04 -0.04 2.12 2.09 2qoxS1 VAL 47 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.76 2qoxS1 VAL 47 HG23 -0.05 0.07 -0.02 -0.04 0.95 0.92 2qoxS1 LYS 48 H -0.04 0.74 -0.26 -0.55 8.42 8.30 2qoxS1 LYS 48 HA -0.02 -0.06 0.27 -0.75 4.32 3.75 2qoxS1 LYS 48 HB2 -0.03 -0.01 -0.10 -0.04 1.87 1.68 2qoxS1 LYS 48 HB3 -0.03 0.27 0.12 -0.04 1.79 2.11 2qoxS1 LYS 48 HG2 -0.03 -0.02 -0.08 -0.04 1.46 1.29 2qoxS1 LYS 48 HG3 -0.03 -0.04 -0.34 -0.04 1.46 1.01 2qoxS1 LYS 48 HD2 -0.03 -0.06 -0.05 -0.04 1.69 1.51 2qoxS1 LYS 48 HD3 -0.05 0.02 -0.18 -0.04 1.68 1.43 2qoxS1 LYS 48 HE2 -0.04 -0.04 -0.08 -0.04 2.99 2.79 2qoxS1 LYS 48 HE3 -0.06 0.01 -0.08 -0.04 2.99 2.82 2qoxS1 LYS 49 H -0.02 0.70 0.02 -0.55 8.42 8.56 2qoxS1 LYS 49 HA -0.00 -0.03 0.46 -0.75 4.32 3.99 2qoxS1 LYS 49 HB2 0.01 0.15 0.22 -0.04 1.87 2.20 2qoxS1 LYS 49 HB3 0.03 -0.05 -0.03 -0.04 1.79 1.70 2qoxS1 LYS 49 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.40 2qoxS1 LYS 49 HG3 -0.01 0.07 0.08 -0.04 1.46 1.55 2qoxS1 LYS 49 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 2qoxS1 LYS 49 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 2qoxS1 LYS 49 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2qoxS1 LYS 49 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2qoxS1 VAL 50 H -0.01 0.70 -0.01 -0.55 8.24 8.38 2qoxS1 VAL 50 HA 0.04 0.01 0.22 -0.75 4.13 3.64 2qoxS1 VAL 50 HB -0.02 0.01 -0.08 -0.04 2.12 1.99 2qoxS1 VAL 50 HG13 0.03 0.02 -0.16 -0.04 0.97 0.82 2qoxS1 VAL 50 HG23 -0.01 0.09 -0.20 -0.04 0.95 0.79 2qoxS1 LEU 51 H -0.01 0.29 -1.20 -0.55 8.37 6.92 2qoxS1 LEU 51 HA -0.00 0.07 0.78 -0.75 4.35 4.45 2qoxS1 LEU 51 HB2 -0.01 -0.03 -0.10 -0.04 1.64 1.46 2qoxS1 LEU 51 HB3 -0.01 0.36 0.20 -0.04 1.64 2.14 2qoxS1 LEU 51 HG -0.00 -0.04 -0.20 -0.04 1.64 1.35 2qoxS1 LEU 51 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 2qoxS1 LEU 51 HD23 -0.00 -0.02 -0.13 -0.04 0.89 0.70 2qoxS1 GLU 52 H -0.00 0.60 0.29 -0.55 8.60 8.94 2qoxS1 GLU 52 HA 0.00 -0.01 0.47 -0.75 4.29 4.00 2qoxS1 GLU 52 HB2 -0.00 -0.03 0.13 -0.04 2.09 2.14 2qoxS1 GLU 52 HB3 -0.01 0.01 0.11 -0.04 1.99 2.07 2qoxS1 GLU 52 HG2 -0.00 0.05 0.12 -0.04 2.34 2.46 2qoxS1 GLU 52 HG3 -0.00 0.03 -0.22 -0.04 2.34 2.10 2qoxS1 SER 53 H 0.01 0.19 -0.88 -0.55 8.46 7.24 2qoxS1 SER 53 HA 0.01 0.11 0.65 -0.75 4.49 4.50 2qoxS1 SER 53 HB2 0.02 0.06 -0.10 -0.04 3.95 3.89 2qoxS1 SER 53 HB3 0.01 -0.04 -0.03 -0.04 3.93 3.84 2qoxS1 ALA 54 H 0.01 0.34 -0.22 -0.55 8.40 7.98 2qoxS1 ALA 54 HA 0.01 0.15 0.53 -0.75 4.34 4.28 2qoxS1 ALA 54 HB3 0.01 0.08 0.11 -0.04 1.41 1.56 2qoxS1 ILE 55 H 0.01 0.63 0.16 -0.55 8.25 8.50 2qoxS1 ILE 55 HA 0.01 0.11 0.27 -0.75 4.18 3.81 2qoxS1 ILE 55 HB 0.01 0.07 0.05 -0.04 1.89 1.97 2qoxS1 ILE 55 HG12 0.01 -0.08 -0.06 -0.04 1.49 1.32 2qoxS1 ILE 55 HG13 0.01 0.04 0.01 -0.04 1.21 1.23 2qoxS1 ILE 55 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.65 2qoxS1 ILE 55 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 2qoxS1 ALA 56 H 0.01 -0.03 -1.29 -0.55 8.40 6.55 2qoxS1 ALA 56 HA 0.02 0.04 0.40 -0.75 4.34 4.05 2qoxS1 ALA 56 HB3 0.01 0.12 -0.01 -0.04 1.41 1.49 2qoxS1 ASN 57 H 0.02 0.32 -0.16 -0.55 8.53 8.16 2qoxS1 ASN 57 HA 0.06 0.08 0.20 -0.75 4.76 4.34 2qoxS1 ASN 57 HB2 0.02 0.13 -0.01 -0.04 2.88 2.97 2qoxS1 ASN 57 HB3 0.03 -0.11 0.01 -0.04 2.79 2.68 2qoxS1 ASN 57 HD21 0.01 -0.10 0.10 -0.04 7.03 7.00 2qoxS1 ASN 57 HD22 0.01 0.19 0.09 -0.04 7.74 7.99 2qoxS1 ALA 58 H 0.02 0.56 -0.58 -0.55 8.40 7.85 2qoxS1 ALA 58 HA 0.01 -0.01 0.23 -0.75 4.34 3.82 2qoxS1 ALA 58 HB3 0.01 0.03 -0.08 -0.04 1.41 1.33 2qoxS1 GLU 59 H 0.03 0.56 -1.00 -0.55 8.60 7.65 2qoxS1 GLU 59 HA 0.02 0.09 0.81 -0.75 4.29 4.46 2qoxS1 GLU 59 HB2 0.05 0.06 0.23 -0.04 2.09 2.39 2qoxS1 GLU 59 HB3 0.04 -0.14 0.06 -0.04 1.99 1.90 2qoxS1 GLU 59 HG2 0.02 0.35 -0.07 -0.04 2.34 2.60 2qoxS1 GLU 59 HG3 0.02 -0.14 -0.03 -0.04 2.34 2.15 2qoxS1 HIS 60 H 0.13 0.17 0.06 -0.55 8.41 8.22 2qoxS1 HIS 60 HA 0.00 0.03 0.43 -0.75 4.63 4.34 2qoxS1 HIS 60 HB2 -0.00 -0.05 0.11 -0.04 3.26 3.28 2qoxS1 HIS 60 HB3 -0.00 -0.00 0.16 -0.04 3.20 3.31 2qoxS1 HIS 60 HD2 -0.00 -0.02 0.01 -0.04 6.97 6.91 2qoxS1 HIS 60 HE1 -0.00 -0.03 0.00 -0.04 7.75 7.67 2qoxS1 ASN 61 H -0.07 0.72 0.06 -0.55 8.53 8.69 2qoxS1 ASN 61 HA -0.12 -0.11 0.33 -0.75 4.76 4.10 2qoxS1 ASN 61 HB2 0.04 0.26 -0.08 -0.04 2.88 3.06 2qoxS1 ASN 61 HB3 0.01 -0.17 0.14 -0.04 2.79 2.73 2qoxS1 ASN 61 HD21 0.03 -0.10 0.06 -0.04 7.03 6.98 2qoxS1 ASN 61 HD22 0.08 0.10 0.14 -0.04 7.74 8.02 2qoxS1 ASP 62 H -0.00 0.38 0.01 -0.55 8.40 8.24 2qoxS1 ASP 62 HA -0.01 -0.03 0.72 -0.75 4.63 4.54 2qoxS1 ASP 62 HB2 0.00 0.09 0.02 -0.04 2.71 2.78 2qoxS1 ASP 62 HB3 -0.00 -0.07 -0.03 -0.04 2.70 2.56 2qoxS1 GLY 63 H -0.01 -0.01 0.19 -0.55 8.43 8.05 2qoxS1 GLY 63 HA2 -0.01 -0.10 0.36 -0.51 4.01 3.75 2qoxS1 GLY 63 HA3 -0.00 -0.01 0.39 -0.51 4.01 3.88 2qoxS1 ALA 64 H 0.00 0.09 0.26 -0.55 8.40 8.21 2qoxS1 ALA 64 HA 0.01 0.34 0.70 -0.75 4.34 4.63 2qoxS1 ALA 64 HB3 0.00 -0.06 0.01 -0.04 1.41 1.32 2qoxS1 ASP 65 H 0.01 0.04 0.11 -0.55 8.40 8.01 2qoxS1 ASP 65 HA 0.01 -0.08 0.40 -0.75 4.63 4.21 2qoxS1 ASP 65 HB2 0.00 -0.02 -0.30 -0.04 2.71 2.35 2qoxS1 ASP 65 HB3 0.01 0.18 0.14 -0.04 2.70 2.99 2qoxS1 ILE 66 H 0.01 -0.09 0.20 -0.55 8.25 7.81 2qoxS1 ILE 66 HA 0.01 0.40 0.94 -0.75 4.18 4.77 2qoxS1 ILE 66 HB 0.01 -0.03 -0.00 -0.04 1.89 1.82 2qoxS1 ILE 66 HG12 0.01 -0.04 0.04 -0.04 1.49 1.46 2qoxS1 ILE 66 HG13 0.01 0.04 -0.02 -0.04 1.21 1.19 2qoxS1 ILE 66 HG23 0.01 0.03 -0.21 -0.04 0.93 0.72 2qoxS1 ILE 66 HD13 0.01 -0.02 0.07 -0.04 0.88 0.90 2qoxS1 ASP 67 H 0.01 -0.01 0.19 -0.55 8.40 8.05 2qoxS1 ASP 67 HA 0.01 0.03 0.42 -0.75 4.63 4.33 2qoxS1 ASP 67 HB2 0.01 0.01 0.09 -0.04 2.71 2.78 2qoxS1 ASP 67 HB3 0.01 0.06 0.12 -0.04 2.70 2.84 2qoxS1 ASP 68 H 0.01 -0.00 -0.73 -0.55 8.40 7.13 2qoxS1 ASP 68 HA 0.01 0.20 0.91 -0.75 4.63 4.99 2qoxS1 ASP 68 HB2 0.01 0.03 0.17 -0.04 2.71 2.88 2qoxS1 ASP 68 HB3 0.01 -0.08 -0.03 -0.04 2.70 2.55 2qoxS1 LEU 69 H 0.01 0.29 -0.09 -0.55 8.37 8.03 2qoxS1 LEU 69 HA 0.01 0.49 1.20 -0.75 4.35 5.29 2qoxS1 LEU 69 HB2 0.01 -0.01 0.15 -0.04 1.64 1.74 2qoxS1 LEU 69 HB3 0.01 -0.11 0.04 -0.04 1.64 1.54 2qoxS1 LEU 69 HG 0.01 0.16 -0.04 -0.04 1.64 1.73 2qoxS1 LEU 69 HD13 0.01 -0.05 -0.51 -0.04 0.93 0.33 2qoxS1 LEU 69 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2qoxS1 LYS 70 H 0.01 0.46 0.19 -0.55 8.42 8.53 2qoxS1 LYS 70 HA 0.01 -0.03 0.37 -0.75 4.32 3.92 2qoxS1 LYS 70 HB2 0.01 0.24 0.01 -0.04 1.87 2.09 2qoxS1 LYS 70 HB3 0.01 -0.02 -0.17 -0.04 1.79 1.56 2qoxS1 LYS 70 HG2 0.01 0.01 -0.32 -0.04 1.46 1.13 2qoxS1 LYS 70 HG3 0.01 -0.03 -0.32 -0.04 1.46 1.08 2qoxS1 LYS 70 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 2qoxS1 LYS 70 HD3 0.01 -0.12 -0.11 -0.04 1.68 1.42 2qoxS1 LYS 70 HE2 0.01 0.06 -0.11 -0.04 2.99 2.91 2qoxS1 LYS 70 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.85 2qoxS1 VAL 71 H 0.01 0.63 -0.03 -0.55 8.24 8.30 2qoxS1 VAL 71 HA 0.02 0.07 0.47 -0.75 4.13 3.93 2qoxS1 VAL 71 HB 0.01 -0.03 0.00 -0.04 2.12 2.06 2qoxS1 VAL 71 HG13 0.02 -0.06 -0.22 -0.04 0.97 0.67 2qoxS1 VAL 71 HG23 0.03 -0.03 -0.21 -0.04 0.95 0.69 2qoxS1 THR 72 H 0.02 0.29 0.47 -0.55 8.28 8.52 2qoxS1 THR 72 HA 0.02 0.02 0.31 -0.75 4.39 3.99 2qoxS1 THR 72 HB 0.03 -0.06 -0.12 -0.04 4.32 4.13 2qoxS1 THR 72 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.12 2qoxS1 LYS 73 H 0.05 0.47 0.12 -0.55 8.42 8.51 2qoxS1 LYS 73 HA 0.08 0.20 0.78 -0.75 4.32 4.62 2qoxS1 LYS 73 HB2 0.10 -0.04 -0.09 -0.04 1.87 1.80 2qoxS1 LYS 73 HB3 0.22 -0.02 -0.13 -0.04 1.79 1.83 2qoxS1 LYS 73 HG2 0.04 0.01 -0.20 -0.04 1.46 1.27 2qoxS1 LYS 73 HG3 0.03 -0.06 -0.05 -0.04 1.46 1.33 2qoxS1 LYS 73 HD2 0.05 0.24 0.37 -0.04 1.69 2.31 2qoxS1 LYS 73 HD3 0.01 -0.03 0.07 -0.04 1.68 1.68 2qoxS1 LYS 73 HE2 -0.02 -0.05 0.02 -0.04 2.99 2.89 2qoxS1 LYS 73 HE3 0.17 -0.17 0.15 -0.04 2.99 3.10 2qoxS1 ILE 74 H 0.18 0.34 0.21 -0.55 8.25 8.44 2qoxS1 ILE 74 HA 0.04 0.40 0.87 -0.75 4.18 4.73 2qoxS1 ILE 74 HB 0.04 0.00 -0.12 -0.04 1.89 1.77 2qoxS1 ILE 74 HG12 0.01 -0.08 -0.00 -0.04 1.49 1.37 2qoxS1 ILE 74 HG13 0.01 -0.05 -0.08 -0.04 1.21 1.05 2qoxS1 ILE 74 HG23 0.06 -0.03 0.02 -0.04 0.93 0.94 2qoxS1 ILE 74 HD13 -0.04 0.10 -0.07 -0.04 0.88 0.82 2qoxS1 PHE 75 H -0.19 0.40 0.28 -0.55 8.34 8.28 2qoxS1 PHE 75 HA 0.01 0.01 0.45 -0.75 4.62 4.34 2qoxS1 PHE 75 HB2 0.01 0.01 0.07 -0.04 3.15 3.21 2qoxS1 PHE 75 HB3 0.01 0.27 0.13 -0.04 3.06 3.43 2qoxS1 PHE 75 HD2 0.02 -0.02 -0.41 -0.04 7.28 6.83 2qoxS1 PHE 75 HE2 0.01 0.00 -0.15 -0.04 7.38 7.20 2qoxS1 PHE 75 HZ 0.01 -0.01 -0.10 -0.04 7.32 7.18 2qoxS1 VAL 76 H 0.10 0.17 0.18 -0.55 8.24 8.15 2qoxS1 VAL 76 HA -0.05 0.48 0.92 -0.75 4.13 4.74 2qoxS1 VAL 76 HB -0.01 -0.05 -0.09 -0.04 2.12 1.92 2qoxS1 VAL 76 HG13 -0.03 -0.03 -0.17 -0.04 0.97 0.70 2qoxS1 VAL 76 HG23 0.02 -0.02 -0.09 -0.04 0.95 0.82 2qoxS1 ASP 77 H 0.05 0.09 0.20 -0.55 8.40 8.19 2qoxS1 ASP 77 HA 0.07 0.14 0.90 -0.75 4.63 4.98 2qoxS1 ASP 77 HB2 0.17 -0.01 0.08 -0.04 2.71 2.90 2qoxS1 ASP 77 HB3 0.11 0.07 0.01 -0.04 2.70 2.85 2qoxS1 GLU 78 H 0.01 0.12 0.12 -0.55 8.60 8.30 2qoxS1 GLU 78 HA -0.06 0.09 0.43 -0.75 4.29 3.99 2qoxS1 GLU 78 HB2 -0.01 0.00 0.11 -0.04 2.09 2.15 2qoxS1 GLU 78 HB3 -0.03 0.08 0.02 -0.04 1.99 2.02 2qoxS1 GLU 78 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.31 2qoxS1 GLU 78 HG3 0.00 -0.05 0.13 -0.04 2.34 2.37 2qoxS1 GLY 79 H -0.16 0.63 -0.06 -0.55 8.43 8.29 2qoxS1 GLY 79 HA2 -0.33 0.22 0.77 -0.51 4.01 4.16 2qoxS1 GLY 79 HA3 -0.49 -0.07 0.09 -0.51 4.01 3.03 2qoxS1 PRO 80 HA -0.03 -0.00 0.43 -0.51 4.44 4.33 2qoxS1 PRO 80 HB2 0.04 0.02 0.16 -0.04 2.28 2.45 2qoxS1 PRO 80 HB3 0.03 0.07 0.08 -0.04 2.02 2.16 2qoxS1 PRO 80 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 2qoxS1 PRO 80 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 2qoxS1 PRO 80 HD2 -0.44 0.06 0.19 -0.04 3.68 3.45 2qoxS1 PRO 80 HD3 -0.14 0.14 0.21 -0.04 3.65 3.82 2qoxS1 SER 81 H -0.02 0.08 0.23 -0.55 8.46 8.21 2qoxS1 SER 81 HA -0.01 0.17 0.59 -0.75 4.49 4.48 2qoxS1 SER 81 HB2 -0.01 -0.06 -0.20 -0.04 3.95 3.64 2qoxS1 SER 81 HB3 -0.02 -0.04 0.08 -0.04 3.93 3.90 2qoxS1 MET 82 H 0.01 0.41 0.03 -0.55 8.47 8.37 2qoxS1 MET 82 HA 0.01 0.12 0.84 -0.75 4.52 4.74 2qoxS1 MET 82 HB2 0.01 -0.03 0.20 -0.04 2.15 2.29 2qoxS1 MET 82 HB3 0.01 0.09 0.01 -0.04 2.03 2.10 2qoxS1 MET 82 HG2 0.03 -0.01 -0.02 -0.04 2.63 2.58 2qoxS1 MET 82 HG3 0.03 0.07 -0.02 -0.04 2.56 2.60 2qoxS1 MET 82 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2qoxS1 LYS 83 H 0.01 0.13 0.17 -0.55 8.42 8.17 2qoxS1 LYS 83 HA 0.00 0.04 0.49 -0.75 4.32 4.10 2qoxS1 LYS 83 HB2 0.01 -0.01 0.07 -0.04 1.87 1.89 2qoxS1 LYS 83 HB3 0.00 0.05 0.08 -0.04 1.79 1.89 2qoxS1 LYS 83 HG2 0.01 -0.00 0.13 -0.04 1.46 1.55 2qoxS1 LYS 83 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 2qoxS1 LYS 83 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 2qoxS1 LYS 83 HD3 0.00 -0.02 -0.11 -0.04 1.68 1.52 2qoxS1 LYS 83 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.87 2qoxS1 LYS 83 HE3 0.01 0.08 -0.08 -0.04 2.99 2.96 2qoxS1 ARG 84 H 0.00 0.46 0.37 -0.55 8.46 8.74 2qoxS1 ARG 84 HA 0.00 0.05 0.74 -0.75 4.34 4.38 2qoxS1 ARG 84 HB2 0.00 0.00 -0.19 -0.04 1.90 1.68 2qoxS1 ARG 84 HB3 0.00 0.07 0.00 -0.04 1.80 1.83 2qoxS1 ARG 84 HG2 0.00 0.01 0.05 -0.04 1.67 1.69 2qoxS1 ARG 84 HG3 0.00 -0.12 0.21 -0.04 1.67 1.72 2qoxS1 ARG 84 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.09 2qoxS1 ARG 84 HD3 0.00 -0.06 0.02 -0.04 3.22 3.14 2qoxS1 ILE 85 H 0.00 0.14 0.20 -0.55 8.25 8.05 2qoxS1 ILE 85 HA 0.00 0.36 1.00 -0.75 4.18 4.78 2qoxS1 ILE 85 HB 0.00 -0.03 0.03 -0.04 1.89 1.85 2qoxS1 ILE 85 HG12 0.00 0.07 -0.15 -0.04 1.49 1.37 2qoxS1 ILE 85 HG13 0.00 -0.11 -0.16 -0.04 1.21 0.90 2qoxS1 ILE 85 HG23 0.00 -0.01 -0.01 -0.04 0.93 0.87 2qoxS1 ILE 85 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.81 2qoxS1 MET 86 H 0.00 0.20 0.13 -0.55 8.47 8.26 2qoxS1 MET 86 HA 0.00 0.26 0.90 -0.75 4.52 4.92 2qoxS1 MET 86 HB2 0.00 0.01 -0.31 -0.04 2.15 1.81 2qoxS1 MET 86 HB3 0.00 -0.10 0.03 -0.04 2.03 1.92 2qoxS1 MET 86 HG2 0.00 0.07 -0.07 -0.04 2.63 2.59 2qoxS1 MET 86 HG3 0.00 -0.08 -0.10 -0.04 2.56 2.34 2qoxS1 MET 86 HE3 0.00 0.02 0.06 -0.04 2.10 2.14 2qoxS1 PRO 87 HA 0.00 0.13 0.49 -0.51 4.44 4.55 2qoxS1 PRO 87 HB2 0.00 -0.02 0.12 -0.04 2.28 2.33 2qoxS1 PRO 87 HB3 0.00 0.04 0.03 -0.04 2.02 2.05 2qoxS1 PRO 87 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 2qoxS1 PRO 87 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 2qoxS1 PRO 87 HD2 0.00 0.10 0.16 -0.04 3.68 3.90 2qoxS1 PRO 87 HD3 0.00 0.20 -0.08 -0.04 3.65 3.73 2qoxS1 ARG 88 H 0.00 0.71 0.32 -0.55 8.46 8.94 2qoxS1 ARG 88 HA 0.00 0.08 0.89 -0.75 4.34 4.55 2qoxS1 ARG 88 HB2 0.00 0.02 -0.17 -0.04 1.90 1.71 2qoxS1 ARG 88 HB3 0.00 0.05 -0.20 -0.04 1.80 1.61 2qoxS1 ARG 88 HG2 0.00 -0.05 -0.11 -0.04 1.67 1.47 2qoxS1 ARG 88 HG3 0.00 -0.04 -0.02 -0.04 1.67 1.57 2qoxS1 ARG 88 HD2 0.00 0.04 0.02 -0.04 3.22 3.24 2qoxS1 ARG 88 HD3 0.00 0.04 -0.35 -0.04 3.22 2.87 2qoxS1 ALA 89 H 0.00 0.09 0.09 -0.55 8.40 8.03 2qoxS1 ALA 89 HA 0.00 -0.04 0.32 -0.75 4.34 3.87 2qoxS1 ALA 89 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 2qoxS1 LYS 90 H 0.00 0.07 0.18 -0.55 8.42 8.12 2qoxS1 LYS 90 HA 0.00 0.00 0.38 -0.75 4.32 3.95 2qoxS1 LYS 90 HB2 0.00 0.28 0.21 -0.04 1.87 2.32 2qoxS1 LYS 90 HB3 0.00 -0.01 0.25 -0.04 1.79 1.99 2qoxS1 LYS 90 HG2 0.00 0.00 0.02 -0.04 1.46 1.44 2qoxS1 LYS 90 HG3 0.00 -0.09 -0.28 -0.04 1.46 1.05 2qoxS1 LYS 90 HD2 0.00 0.03 -0.05 -0.04 1.69 1.64 2qoxS1 LYS 90 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 2qoxS1 LYS 90 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2qoxS1 LYS 90 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 2qoxS1 GLY 91 H 0.00 0.02 0.00 -0.55 8.43 7.91 2qoxS1 GLY 91 HA2 0.00 -0.04 0.36 -0.51 4.01 3.82 2qoxS1 GLY 91 HA3 0.00 0.02 0.35 -0.51 4.01 3.87 2qoxS1 ARG 92 H 0.00 0.35 -0.72 -0.55 8.46 7.54 2qoxS1 ARG 92 HA 0.00 -0.04 0.38 -0.75 4.34 3.92 2qoxS1 ARG 92 HB2 0.00 0.05 -0.08 -0.04 1.90 1.83 2qoxS1 ARG 92 HB3 0.00 -0.04 0.06 -0.04 1.80 1.79 2qoxS1 ARG 92 HG2 0.00 -0.07 0.09 -0.04 1.67 1.65 2qoxS1 ARG 92 HG3 0.00 0.23 0.13 -0.04 1.67 1.99 2qoxS1 ARG 92 HD2 0.00 0.04 -0.00 -0.04 3.22 3.22 2qoxS1 ARG 92 HD3 0.00 -0.06 0.02 -0.04 3.22 3.14 2qoxS1 ALA 93 H 0.00 0.16 0.25 -0.55 8.40 8.26 2qoxS1 ALA 93 HA 0.00 0.22 0.93 -0.75 4.34 4.73 2qoxS1 ALA 93 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 2qoxS1 ASP 94 H 0.00 0.22 0.26 -0.55 8.40 8.33 2qoxS1 ASP 94 HA 0.00 0.22 1.02 -0.75 4.63 5.11 2qoxS1 ASP 94 HB2 0.00 0.07 0.03 -0.04 2.71 2.77 2qoxS1 ASP 94 HB3 0.00 -0.17 0.09 -0.04 2.70 2.58 2qoxS1 ARG 95 H 0.00 0.07 0.15 -0.55 8.46 8.13 2qoxS1 ARG 95 HA 0.00 0.20 0.55 -0.75 4.34 4.33 2qoxS1 ARG 95 HB2 0.00 0.01 0.12 -0.04 1.90 1.99 2qoxS1 ARG 95 HB3 0.00 -0.11 0.13 -0.04 1.80 1.77 2qoxS1 ARG 95 HG2 0.00 -0.03 -0.04 -0.04 1.67 1.56 2qoxS1 ARG 95 HG3 0.00 0.00 -0.26 -0.04 1.67 1.38 2qoxS1 ARG 95 HD2 0.00 -0.01 0.01 -0.04 3.22 3.19 2qoxS1 ARG 95 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 2qoxS1 ILE 96 H 0.00 -0.03 -0.01 -0.55 8.25 7.67 2qoxS1 ILE 96 HA 0.00 -0.07 0.35 -0.75 4.18 3.71 2qoxS1 ILE 96 HB 0.00 -0.07 -0.20 -0.04 1.89 1.58 2qoxS1 ILE 96 HG12 0.00 0.04 -0.32 -0.04 1.49 1.17 2qoxS1 ILE 96 HG13 0.00 -0.03 -0.09 -0.04 1.21 1.05 2qoxS1 ILE 96 HG23 0.00 0.05 -0.62 -0.04 0.93 0.33 2qoxS1 ILE 96 HD13 0.00 0.01 -0.11 -0.04 0.88 0.74 2qoxS1 LEU 97 H -0.00 0.04 0.09 -0.55 8.37 7.95 2qoxS1 LEU 97 HA 0.00 0.43 0.92 -0.75 4.35 4.94 2qoxS1 LEU 97 HB2 -0.00 -0.07 0.04 -0.04 1.64 1.56 2qoxS1 LEU 97 HB3 -0.00 -0.05 -0.10 -0.04 1.64 1.45 2qoxS1 LEU 97 HG -0.00 -0.01 -0.10 -0.04 1.64 1.48 2qoxS1 LEU 97 HD13 0.00 0.06 -0.26 -0.04 0.93 0.70 2qoxS1 LEU 97 HD23 -0.00 -0.04 -0.19 -0.04 0.89 0.62 2qoxS1 LYS 98 H 0.00 0.44 0.10 -0.55 8.42 8.42 2qoxS1 LYS 98 HA -0.00 0.14 0.87 -0.75 4.32 4.57 2qoxS1 LYS 98 HB2 0.01 0.01 0.23 -0.04 1.87 2.07 2qoxS1 LYS 98 HB3 0.00 0.05 0.11 -0.04 1.79 1.91 2qoxS1 LYS 98 HG2 0.00 0.01 -0.10 -0.04 1.46 1.33 2qoxS1 LYS 98 HG3 0.00 0.06 -0.26 -0.04 1.46 1.21 2qoxS1 LYS 98 HD2 0.00 0.00 -0.06 -0.04 1.69 1.60 2qoxS1 LYS 98 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2qoxS1 LYS 98 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2qoxS1 LYS 98 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 2qoxS1 ARG 99 H -0.01 0.10 -0.10 -0.55 8.46 7.91 2qoxS1 ARG 99 HA -0.02 -0.01 0.51 -0.75 4.34 4.07 2qoxS1 ARG 99 HB2 -0.03 0.14 -0.00 -0.04 1.90 1.96 2qoxS1 ARG 99 HB3 -0.02 -0.02 0.07 -0.04 1.80 1.79 2qoxS1 ARG 99 HG2 -0.01 -0.00 0.03 -0.04 1.67 1.64 2qoxS1 ARG 99 HG3 -0.02 -0.07 0.02 -0.04 1.67 1.57 2qoxS1 ARG 99 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 2qoxS1 ARG 99 HD3 -0.02 -0.06 -0.01 -0.04 3.22 3.09 2qoxS1 THR 100 H -0.06 0.16 -0.18 -0.55 8.28 7.66 2qoxS1 THR 100 HA -0.04 0.45 0.80 -0.75 4.39 4.85 2qoxS1 THR 100 HB -0.10 -0.26 0.22 -0.04 4.32 4.15 2qoxS1 THR 100 HG23 0.04 0.05 -0.07 -0.04 1.22 1.20 2qoxS1 SER 101 H -0.13 0.23 0.37 -0.55 8.46 8.38 2qoxS1 SER 101 HA -0.23 0.16 0.60 -0.75 4.49 4.26 2qoxS1 SER 101 HB2 -0.05 -0.20 -0.02 -0.04 3.95 3.63 2qoxS1 SER 101 HB3 -0.06 0.04 0.08 -0.04 3.93 3.95 2qoxS1 HIS 102 H -0.04 0.14 0.17 -0.55 8.41 8.13 2qoxS1 HIS 102 HA 0.00 0.22 0.97 -0.75 4.63 5.06 2qoxS1 HIS 102 HB2 -0.03 0.01 0.23 -0.04 3.26 3.44 2qoxS1 HIS 102 HB3 -0.04 0.04 0.03 -0.04 3.20 3.18 2qoxS1 HIS 102 HD2 -0.03 0.09 -0.05 -0.04 6.97 6.93 2qoxS1 HIS 102 HE1 -0.39 0.07 0.11 -0.04 7.75 7.50 2qoxS1 ILE 103 H 0.08 0.34 0.02 -0.55 8.25 8.14 2qoxS1 ILE 103 HA -0.08 0.04 0.50 -0.75 4.18 3.89 2qoxS1 ILE 103 HB 0.00 0.03 0.13 -0.04 1.89 2.02 2qoxS1 ILE 103 HG12 -0.06 -0.04 -0.06 -0.04 1.49 1.30 2qoxS1 ILE 103 HG13 -0.04 -0.04 -0.02 -0.04 1.21 1.07 2qoxS1 ILE 103 HG23 -0.06 0.01 -0.20 -0.04 0.93 0.63 2qoxS1 ILE 103 HD13 -0.17 0.00 -0.02 -0.04 0.88 0.66 2qoxS1 THR 104 H -0.34 0.48 0.28 -0.55 8.28 8.16 2qoxS1 THR 104 HA -0.19 0.10 1.04 -0.75 4.39 4.58 2qoxS1 THR 104 HB -1.62 0.01 0.17 -0.04 4.32 2.83 2qoxS1 THR 104 HG23 -0.19 0.00 -0.15 -0.04 1.22 0.84 2qoxS1 VAL 105 H -0.08 0.48 0.26 -0.55 8.24 8.35 2qoxS1 VAL 105 HA -0.04 0.13 1.02 -0.75 4.13 4.48 2qoxS1 VAL 105 HB -0.02 0.13 0.24 -0.04 2.12 2.43 2qoxS1 VAL 105 HG13 -0.00 -0.03 0.00 -0.04 0.97 0.90 2qoxS1 VAL 105 HG23 -0.03 -0.02 -0.23 -0.04 0.95 0.62 2qoxS1 VAL 106 H 0.03 0.46 0.30 -0.55 8.24 8.47 2qoxS1 VAL 106 HA 0.03 0.16 0.98 -0.75 4.13 4.54 2qoxS1 VAL 106 HB 0.08 -0.27 0.27 -0.04 2.12 2.16 2qoxS1 VAL 106 HG13 0.05 0.02 -0.12 -0.04 0.97 0.88 2qoxS1 VAL 106 HG23 0.12 -0.00 -0.38 -0.04 0.95 0.65 2qoxS1 VAL 107 H 0.02 0.36 0.21 -0.55 8.24 8.27 2qoxS1 VAL 107 HA 0.02 0.01 0.84 -0.75 4.13 4.25 2qoxS1 VAL 107 HB 0.01 -0.15 -0.03 -0.04 2.12 1.91 2qoxS1 VAL 107 HG13 0.01 0.06 -0.06 -0.04 0.97 0.94 2qoxS1 VAL 107 HG23 0.01 0.00 -0.06 -0.04 0.95 0.87 2qoxS1 SER 108 H 0.01 0.21 0.30 -0.55 8.46 8.43 2qoxS1 SER 108 HA 0.01 0.42 0.58 -0.75 4.49 4.75 2qoxS1 SER 108 HB2 0.02 0.19 -0.16 -0.04 3.95 3.95 2qoxS1 SER 108 HB3 0.02 -0.09 -0.05 -0.04 3.93 3.76 2qoxS1 ASP 109 H 0.01 0.11 0.18 -0.55 8.40 8.15 2qoxS1 ASP 109 HA 0.01 0.40 0.95 -0.75 4.63 5.24 2qoxS1 ASP 109 HB2 0.01 -0.16 0.18 -0.04 2.71 2.69 2qoxS1 ASP 109 HB3 0.01 0.02 0.10 -0.04 2.70 2.78 2qoxS1 ARG 110 H 0.01 0.03 0.06 -0.55 8.46 8.01 2qoxS1 ARG 110 HA 0.01 0.24 0.52 -0.75 4.34 4.35 2qoxS1 ARG 110 HB2 0.01 0.05 -0.23 -0.04 1.90 1.68 2qoxS1 ARG 110 HB3 0.01 -0.01 0.03 -0.04 1.80 1.78 2qoxS1 ARG 110 HG2 0.01 -0.01 0.03 -0.04 1.67 1.65 2qoxS1 ARG 110 HG3 0.01 0.05 0.03 -0.04 1.67 1.71 2qoxS1 ARG 110 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 2qoxS1 ARG 110 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16