============================================================================= 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 53.972 -82.736-113.653 -99.200 -91.000 HIS 9 0.900 56.162 -75.994-118.575 -99.200 -91.000 TYR 38 0.840 53.395 -97.680 -97.125 -99.200 -91.000 HIS 60 0.900 44.364 -96.780-124.602 -99.200 -91.000 PHE 75 1.000 65.153 -88.392-118.468 -99.200 -91.000 HIS 102 0.900 60.084 -79.320-118.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbeS1 MET 1 HA 0.01 -0.12 0.24 -0.75 4.52 3.89 2qbeS1 MET 1 HB2 0.00 -0.04 0.08 -0.04 2.15 2.16 2qbeS1 MET 1 HB3 0.01 0.12 -0.15 -0.04 2.03 1.97 2qbeS1 MET 1 HG2 0.00 -0.03 0.04 -0.04 2.63 2.60 2qbeS1 MET 1 HG3 0.00 0.05 -0.09 -0.04 2.56 2.47 2qbeS1 MET 1 HE3 0.00 0.00 0.05 -0.04 2.10 2.11 2qbeS1 GLU 2 H 0.01 0.01 0.10 -0.55 8.60 8.17 2qbeS1 GLU 2 HA 0.02 0.15 0.63 -0.75 4.29 4.33 2qbeS1 GLU 2 HB2 0.01 -0.08 0.10 -0.04 2.09 2.09 2qbeS1 GLU 2 HB3 0.02 0.01 -0.12 -0.04 1.99 1.86 2qbeS1 GLU 2 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.23 2qbeS1 GLU 2 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.26 2qbeS1 THR 3 H 0.01 -0.08 0.02 -0.55 8.28 7.68 2qbeS1 THR 3 HA 0.01 -0.08 0.34 -0.75 4.39 3.90 2qbeS1 THR 3 HB 0.01 -0.00 -0.10 -0.04 4.32 4.19 2qbeS1 THR 3 HG23 0.01 0.07 -0.35 -0.04 1.22 0.91 2qbeS1 ILE 4 H 0.01 0.03 0.08 -0.55 8.25 7.82 2qbeS1 ILE 4 HA -0.00 0.29 1.20 -0.75 4.18 4.91 2qbeS1 ILE 4 HB -0.01 0.09 0.06 -0.04 1.89 1.99 2qbeS1 ILE 4 HG12 0.01 -0.07 -0.03 -0.04 1.49 1.35 2qbeS1 ILE 4 HG13 -0.01 0.02 -0.35 -0.04 1.21 0.83 2qbeS1 ILE 4 HG23 0.03 -0.01 -0.27 -0.04 0.93 0.63 2qbeS1 ILE 4 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.70 2qbeS1 ALA 5 H -0.03 0.72 0.40 -0.55 8.40 8.94 2qbeS1 ALA 5 HA -0.03 0.08 0.81 -0.75 4.34 4.45 2qbeS1 ALA 5 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 2qbeS1 LYS 6 H -0.05 0.24 0.22 -0.55 8.42 8.28 2qbeS1 LYS 6 HA -0.05 0.11 1.01 -0.75 4.32 4.63 2qbeS1 LYS 6 HB2 -0.08 0.13 0.02 -0.04 1.87 1.90 2qbeS1 LYS 6 HB3 -0.09 -0.03 -0.09 -0.04 1.79 1.54 2qbeS1 LYS 6 HG2 -0.06 -0.02 0.10 -0.04 1.46 1.43 2qbeS1 LYS 6 HG3 -0.09 -0.04 -0.13 -0.04 1.46 1.16 2qbeS1 LYS 6 HD2 -0.04 -0.01 -0.13 -0.04 1.69 1.46 2qbeS1 LYS 6 HD3 -0.05 0.01 -0.05 -0.04 1.68 1.55 2qbeS1 LYS 6 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.86 2qbeS1 LYS 6 HE3 -0.08 -0.02 -0.08 -0.04 2.99 2.77 2qbeS1 HIS 7 H 0.05 0.91 0.20 -0.55 8.41 9.03 2qbeS1 HIS 7 HA -0.04 0.19 0.92 -0.75 4.63 4.95 2qbeS1 HIS 7 HB2 -0.02 0.05 -0.06 -0.04 3.26 3.19 2qbeS1 HIS 7 HB3 -0.01 -0.19 0.18 -0.04 3.20 3.14 2qbeS1 HIS 7 HD2 -0.00 0.06 -0.05 -0.04 6.97 6.93 2qbeS1 HIS 7 HE1 0.04 0.11 -0.21 -0.04 7.75 7.66 2qbeS1 ARG 8 H 0.01 0.23 0.09 -0.55 8.46 8.23 2qbeS1 ARG 8 HA 0.09 0.06 0.86 -0.75 4.34 4.59 2qbeS1 ARG 8 HB2 -0.28 0.04 0.06 -0.04 1.90 1.69 2qbeS1 ARG 8 HB3 -0.73 -0.00 0.06 -0.04 1.80 1.09 2qbeS1 ARG 8 HG2 -0.35 0.00 -0.12 -0.04 1.67 1.16 2qbeS1 ARG 8 HG3 -0.17 0.03 -0.08 -0.04 1.67 1.41 2qbeS1 ARG 8 HD2 -0.20 0.02 -0.04 -0.04 3.22 2.96 2qbeS1 ARG 8 HD3 -0.24 0.02 -0.01 -0.04 3.22 2.95 2qbeS1 HIS 9 H 0.61 0.11 0.17 -0.55 8.41 8.76 2qbeS1 HIS 9 HA 0.15 -0.00 0.33 -0.75 4.63 4.34 2qbeS1 HIS 9 HB2 0.13 0.24 0.04 -0.04 3.26 3.64 2qbeS1 HIS 9 HB3 0.09 0.01 0.20 -0.04 3.20 3.46 2qbeS1 HIS 9 HD2 0.05 0.03 -0.06 -0.04 6.97 6.94 2qbeS1 HIS 9 HE1 0.15 0.00 0.02 -0.04 7.75 7.88 2qbeS1 ALA 10 H 0.10 0.56 0.06 -0.55 8.40 8.57 2qbeS1 ALA 10 HA -0.20 0.09 0.31 -0.75 4.34 3.78 2qbeS1 ALA 10 HB3 -0.33 -0.05 0.03 -0.04 1.41 1.01 2qbeS1 ARG 11 H -0.04 0.15 0.10 -0.55 8.46 8.12 2qbeS1 ARG 11 HA -0.00 0.24 0.72 -0.75 4.34 4.55 2qbeS1 ARG 11 HB2 0.01 -0.05 0.23 -0.04 1.90 2.05 2qbeS1 ARG 11 HB3 0.01 0.03 0.14 -0.04 1.80 1.94 2qbeS1 ARG 11 HG2 0.06 0.04 0.06 -0.04 1.67 1.79 2qbeS1 ARG 11 HG3 0.04 -0.02 0.06 -0.04 1.67 1.71 2qbeS1 ARG 11 HD2 0.02 -0.03 0.02 -0.04 3.22 3.18 2qbeS1 ARG 11 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 2qbeS1 SER 12 H -0.04 0.25 -0.20 -0.55 8.46 7.93 2qbeS1 SER 12 HA -0.02 0.19 0.66 -0.75 4.49 4.57 2qbeS1 SER 12 HB2 -0.05 0.09 -0.33 -0.04 3.95 3.62 2qbeS1 SER 12 HB3 -0.05 -0.23 -0.09 -0.04 3.93 3.52 2qbeS1 SER 13 H -0.04 0.04 -0.23 -0.55 8.46 7.68 2qbeS1 SER 13 HA -0.03 0.16 -0.09 -0.75 4.49 3.78 2qbeS1 SER 13 HB2 -0.02 0.01 0.05 -0.04 3.95 3.95 2qbeS1 SER 13 HB3 -0.02 0.50 0.21 -0.04 3.93 4.57 2qbeS1 ALA 14 H -0.02 -0.04 -0.08 -0.55 8.40 7.71 2qbeS1 ALA 14 HA -0.02 0.06 0.34 -0.75 4.34 3.97 2qbeS1 ALA 14 HB3 -0.01 0.11 -0.01 -0.04 1.41 1.46 2qbeS1 GLN 15 H -0.01 0.30 0.08 -0.55 8.47 8.30 2qbeS1 GLN 15 HA 0.00 0.14 0.26 -0.75 4.36 4.01 2qbeS1 GLN 15 HB2 0.00 0.12 0.06 -0.04 2.15 2.29 2qbeS1 GLN 15 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2qbeS1 GLN 15 HG2 -0.01 -0.06 -0.02 -0.04 2.40 2.27 2qbeS1 GLN 15 HG3 -0.00 0.04 -0.42 -0.04 2.39 1.96 2qbeS1 GLN 15 HE21 -0.00 0.05 -0.04 -0.04 6.97 6.93 2qbeS1 GLN 15 HE22 -0.00 -0.01 -0.12 -0.04 7.69 7.52 2qbeS1 LYS 16 H -0.01 -0.22 -0.62 -0.55 8.42 7.01 2qbeS1 LYS 16 HA -0.00 0.24 0.51 -0.75 4.32 4.31 2qbeS1 LYS 16 HB2 -0.01 -0.16 -0.10 -0.04 1.87 1.55 2qbeS1 LYS 16 HB3 -0.01 0.04 -0.05 -0.04 1.79 1.72 2qbeS1 LYS 16 HG2 -0.01 0.06 -0.10 -0.04 1.46 1.38 2qbeS1 LYS 16 HG3 -0.01 -0.02 -0.07 -0.04 1.46 1.32 2qbeS1 LYS 16 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.57 2qbeS1 LYS 16 HD3 -0.01 0.05 -0.02 -0.04 1.68 1.66 2qbeS1 LYS 16 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.97 2qbeS1 LYS 16 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.92 2qbeS1 VAL 17 H -0.01 0.27 -0.16 -0.55 8.24 7.79 2qbeS1 VAL 17 HA -0.01 0.14 0.76 -0.75 4.13 4.26 2qbeS1 VAL 17 HB -0.02 0.04 0.10 -0.04 2.12 2.20 2qbeS1 VAL 17 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 2qbeS1 VAL 17 HG23 -0.04 -0.03 -0.13 -0.04 0.95 0.71 2qbeS1 ARG 18 H -0.00 0.84 0.17 -0.55 8.46 8.92 2qbeS1 ARG 18 HA 0.02 -0.00 0.36 -0.75 4.34 3.96 2qbeS1 ARG 18 HB2 0.03 0.07 0.13 -0.04 1.90 2.09 2qbeS1 ARG 18 HB3 0.02 -0.07 0.05 -0.04 1.80 1.76 2qbeS1 ARG 18 HG2 0.01 0.01 -0.26 -0.04 1.67 1.39 2qbeS1 ARG 18 HG3 0.02 0.09 -0.07 -0.04 1.67 1.66 2qbeS1 ARG 18 HD2 0.01 -0.28 -0.70 -0.04 3.22 2.21 2qbeS1 ARG 18 HD3 0.01 0.04 -0.11 -0.04 3.22 3.12 2qbeS1 LEU 19 H 0.00 -0.11 -2.00 -0.55 8.37 5.72 2qbeS1 LEU 19 HA 0.01 0.18 0.61 -0.75 4.35 4.39 2qbeS1 LEU 19 HB2 0.00 0.46 -0.00 -0.04 1.64 2.06 2qbeS1 LEU 19 HB3 0.00 0.07 -0.12 -0.04 1.64 1.54 2qbeS1 LEU 19 HG 0.00 -0.01 -0.07 -0.04 1.64 1.52 2qbeS1 LEU 19 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2qbeS1 LEU 19 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 2qbeS1 VAL 20 H 0.00 0.38 0.09 -0.55 8.24 8.17 2qbeS1 VAL 20 HA 0.01 0.23 0.72 -0.75 4.13 4.33 2qbeS1 VAL 20 HB 0.00 0.02 0.03 -0.04 2.12 2.13 2qbeS1 VAL 20 HG13 -0.00 0.03 -0.09 -0.04 0.97 0.87 2qbeS1 VAL 20 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 2qbeS1 ALA 21 H 0.01 0.40 0.10 -0.55 8.40 8.36 2qbeS1 ALA 21 HA 0.01 0.05 0.32 -0.75 4.34 3.96 2qbeS1 ALA 21 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.34 2qbeS1 ASP 22 H 0.02 0.08 -0.80 -0.55 8.40 7.14 2qbeS1 ASP 22 HA 0.02 0.08 0.28 -0.75 4.63 4.27 2qbeS1 ASP 22 HB2 0.01 0.10 -0.13 -0.04 2.71 2.65 2qbeS1 ASP 22 HB3 0.02 0.03 -0.08 -0.04 2.70 2.62 2qbeS1 LEU 23 H 0.01 0.20 -0.41 -0.55 8.37 7.62 2qbeS1 LEU 23 HA 0.01 0.04 0.32 -0.75 4.35 3.96 2qbeS1 LEU 23 HB2 0.02 0.11 0.08 -0.04 1.64 1.80 2qbeS1 LEU 23 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.55 2qbeS1 LEU 23 HG 0.01 0.01 0.14 -0.04 1.64 1.77 2qbeS1 LEU 23 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.88 2qbeS1 LEU 23 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2qbeS1 ILE 24 H 0.02 0.14 -0.37 -0.55 8.25 7.48 2qbeS1 ILE 24 HA 0.01 0.05 0.46 -0.75 4.18 3.95 2qbeS1 ILE 24 HB 0.01 -0.14 0.19 -0.04 1.89 1.91 2qbeS1 ILE 24 HG12 0.02 0.02 -0.03 -0.04 1.49 1.46 2qbeS1 ILE 24 HG13 0.01 0.05 -0.01 -0.04 1.21 1.22 2qbeS1 ILE 24 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 2qbeS1 ILE 24 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 2qbeS1 ARG 25 H 0.02 0.13 0.06 -0.55 8.46 8.12 2qbeS1 ARG 25 HA 0.03 -0.06 0.33 -0.75 4.34 3.89 2qbeS1 ARG 25 HB2 0.04 0.02 0.08 -0.04 1.90 1.99 2qbeS1 ARG 25 HB3 0.03 0.15 0.00 -0.04 1.80 1.94 2qbeS1 ARG 25 HG2 0.03 0.04 -0.07 -0.04 1.67 1.63 2qbeS1 ARG 25 HG3 0.05 -0.06 0.02 -0.04 1.67 1.64 2qbeS1 ARG 25 HD2 0.03 -0.00 0.02 -0.04 3.22 3.23 2qbeS1 ARG 25 HD3 0.04 -0.02 0.04 -0.04 3.22 3.23 2qbeS1 GLY 26 H 0.02 0.29 0.01 -0.55 8.43 8.21 2qbeS1 GLY 26 HA2 0.02 0.04 0.22 -0.51 4.01 3.78 2qbeS1 GLY 26 HA3 0.02 0.14 0.68 -0.51 4.01 4.34 2qbeS1 LYS 27 H 0.01 0.72 -0.36 -0.55 8.42 8.24 2qbeS1 LYS 27 HA 0.01 0.02 0.42 -0.75 4.32 4.01 2qbeS1 LYS 27 HB2 0.01 0.03 0.14 -0.04 1.87 2.02 2qbeS1 LYS 27 HB3 0.01 -0.18 0.01 -0.04 1.79 1.59 2qbeS1 LYS 27 HG2 0.01 -0.09 0.03 -0.04 1.46 1.37 2qbeS1 LYS 27 HG3 0.01 0.35 0.10 -0.04 1.46 1.88 2qbeS1 LYS 27 HD2 0.01 0.17 0.08 -0.04 1.69 1.91 2qbeS1 LYS 27 HD3 0.01 -0.16 -0.00 -0.04 1.68 1.48 2qbeS1 LYS 27 HE2 0.01 -0.07 0.01 -0.04 2.99 2.90 2qbeS1 LYS 27 HE3 0.01 0.11 0.04 -0.04 2.99 3.11 2qbeS1 LYS 28 H 0.01 0.40 0.37 -0.55 8.42 8.65 2qbeS1 LYS 28 HA 0.01 0.19 0.42 -0.75 4.32 4.18 2qbeS1 LYS 28 HB2 0.00 -0.01 -0.29 -0.04 1.87 1.54 2qbeS1 LYS 28 HB3 0.01 -0.81 0.40 -0.04 1.79 1.34 2qbeS1 LYS 28 HG2 0.00 0.11 0.10 -0.04 1.46 1.63 2qbeS1 LYS 28 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 2qbeS1 LYS 28 HD2 0.00 -0.20 0.14 -0.04 1.69 1.59 2qbeS1 LYS 28 HD3 0.01 0.22 0.02 -0.04 1.68 1.88 2qbeS1 LYS 28 HE2 0.00 -0.09 0.06 -0.04 2.99 2.93 2qbeS1 LYS 28 HE3 0.00 0.18 0.08 -0.04 2.99 3.21 2qbeS1 VAL 29 H 0.01 -0.26 0.34 -0.55 8.24 7.77 2qbeS1 VAL 29 HA 0.01 0.15 0.56 -0.75 4.13 4.10 2qbeS1 VAL 29 HB 0.01 0.14 -0.02 -0.04 2.12 2.22 2qbeS1 VAL 29 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.72 2qbeS1 VAL 29 HG23 0.01 -0.00 -0.48 -0.04 0.95 0.43 2qbeS1 SER 30 H 0.01 0.09 0.24 -0.55 8.46 8.25 2qbeS1 SER 30 HA 0.01 0.13 0.42 -0.75 4.49 4.30 2qbeS1 SER 30 HB2 0.00 -0.03 0.15 -0.04 3.95 4.03 2qbeS1 SER 30 HB3 0.00 0.06 0.09 -0.04 3.93 4.04 2qbeS1 GLN 31 H 0.00 0.13 0.01 -0.55 8.47 8.06 2qbeS1 GLN 31 HA -0.00 0.09 0.57 -0.75 4.36 4.26 2qbeS1 GLN 31 HB2 0.00 0.05 -0.00 -0.04 2.15 2.15 2qbeS1 GLN 31 HB3 -0.00 0.08 -0.03 -0.04 2.02 2.03 2qbeS1 GLN 31 HG2 -0.01 -0.07 -0.01 -0.04 2.40 2.27 2qbeS1 GLN 31 HG3 -0.01 0.06 -0.00 -0.04 2.39 2.40 2qbeS1 GLN 31 HE21 -0.04 0.04 -0.02 -0.04 6.97 6.91 2qbeS1 GLN 31 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.55 2qbeS1 ALA 32 H 0.01 -0.03 -0.53 -0.55 8.40 7.30 2qbeS1 ALA 32 HA 0.01 0.09 0.30 -0.75 4.34 4.00 2qbeS1 ALA 32 HB3 0.01 0.11 -0.10 -0.04 1.41 1.39 2qbeS1 LEU 33 H 0.02 -0.02 -1.26 -0.55 8.37 6.56 2qbeS1 LEU 33 HA 0.03 0.09 0.80 -0.75 4.35 4.51 2qbeS1 LEU 33 HB2 0.02 0.25 0.14 -0.04 1.64 2.01 2qbeS1 LEU 33 HB3 0.03 -0.06 -0.05 -0.04 1.64 1.51 2qbeS1 LEU 33 HG 0.02 0.05 -0.19 -0.04 1.64 1.48 2qbeS1 LEU 33 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 2qbeS1 LEU 33 HD23 0.02 -0.04 -0.01 -0.04 0.89 0.82 2qbeS1 ASP 34 H 0.03 0.32 0.14 -0.55 8.40 8.33 2qbeS1 ASP 34 HA 0.11 0.02 0.34 -0.75 4.63 4.34 2qbeS1 ASP 34 HB2 -0.00 -0.01 0.19 -0.04 2.71 2.85 2qbeS1 ASP 34 HB3 -0.05 0.02 0.02 -0.04 2.70 2.65 2qbeS1 ILE 35 H 0.04 0.41 -0.43 -0.55 8.25 7.72 2qbeS1 ILE 35 HA 0.06 0.10 0.30 -0.75 4.18 3.89 2qbeS1 ILE 35 HB 0.03 -0.09 -0.08 -0.04 1.89 1.71 2qbeS1 ILE 35 HG12 0.02 0.18 0.01 -0.04 1.49 1.65 2qbeS1 ILE 35 HG13 0.02 0.05 -0.12 -0.04 1.21 1.12 2qbeS1 ILE 35 HG23 0.03 0.00 -0.27 -0.04 0.93 0.65 2qbeS1 ILE 35 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 2qbeS1 LEU 36 H 0.04 0.15 -0.26 -0.55 8.37 7.75 2qbeS1 LEU 36 HA 0.03 0.01 0.25 -0.75 4.35 3.89 2qbeS1 LEU 36 HB2 0.03 0.09 0.10 -0.04 1.64 1.82 2qbeS1 LEU 36 HB3 0.02 -0.05 -0.05 -0.04 1.64 1.52 2qbeS1 LEU 36 HG 0.02 -0.06 0.04 -0.04 1.64 1.59 2qbeS1 LEU 36 HD13 0.01 -0.03 -0.00 -0.04 0.93 0.87 2qbeS1 LEU 36 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 2qbeS1 THR 37 H 0.08 0.63 -0.22 -0.55 8.28 8.22 2qbeS1 THR 37 HA -0.02 -0.06 0.26 -0.75 4.39 3.81 2qbeS1 THR 37 HB 0.07 -0.05 -0.01 -0.04 4.32 4.30 2qbeS1 THR 37 HG23 0.05 -0.01 -0.05 -0.04 1.22 1.18 2qbeS1 TYR 38 H 0.20 0.51 -0.90 -0.55 8.29 7.55 2qbeS1 TYR 38 HA 0.00 0.04 0.86 -0.75 4.56 4.71 2qbeS1 TYR 38 HB2 0.00 0.18 0.19 -0.04 3.06 3.39 2qbeS1 TYR 38 HB3 0.00 -0.10 0.18 -0.04 2.98 3.02 2qbeS1 TYR 38 HD2 0.00 0.01 -0.13 -0.04 7.15 6.99 2qbeS1 TYR 38 HE2 0.00 -0.05 -0.04 -0.04 6.85 6.72 2qbeS1 THR 39 H 0.00 0.24 -0.24 -0.55 8.28 7.73 2qbeS1 THR 39 HA 0.04 0.05 0.48 -0.75 4.39 4.20 2qbeS1 THR 39 HB 0.02 -0.13 0.07 -0.04 4.32 4.24 2qbeS1 THR 39 HG23 0.04 0.08 -0.05 -0.04 1.22 1.25 2qbeS1 ASN 40 H -0.00 0.16 0.02 -0.55 8.53 8.16 2qbeS1 ASN 40 HA -0.02 0.01 0.36 -0.75 4.76 4.36 2qbeS1 ASN 40 HB2 -0.01 -0.01 0.07 -0.04 2.88 2.89 2qbeS1 ASN 40 HB3 -0.02 0.04 0.11 -0.04 2.79 2.88 2qbeS1 ASN 40 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 2qbeS1 ASN 40 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 2qbeS1 LYS 41 H -0.01 0.27 0.31 -0.55 8.42 8.44 2qbeS1 LYS 41 HA -0.01 0.07 0.57 -0.75 4.32 4.19 2qbeS1 LYS 41 HB2 0.00 0.15 -0.13 -0.04 1.87 1.84 2qbeS1 LYS 41 HB3 -0.00 -0.18 -0.02 -0.04 1.79 1.55 2qbeS1 LYS 41 HG2 -0.00 -0.06 0.16 -0.04 1.46 1.52 2qbeS1 LYS 41 HG3 0.00 0.26 -0.09 -0.04 1.46 1.59 2qbeS1 LYS 41 HD2 0.00 0.05 -0.08 -0.04 1.69 1.62 2qbeS1 LYS 41 HD3 0.00 -0.08 -0.04 -0.04 1.68 1.52 2qbeS1 LYS 41 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 2qbeS1 LYS 41 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2qbeS1 LYS 42 H -0.01 0.22 0.12 -0.55 8.42 8.21 2qbeS1 LYS 42 HA -0.01 0.09 0.36 -0.75 4.32 4.01 2qbeS1 LYS 42 HB2 -0.01 0.07 0.15 -0.04 1.87 2.04 2qbeS1 LYS 42 HB3 -0.01 -0.09 0.11 -0.04 1.79 1.76 2qbeS1 LYS 42 HG2 -0.01 0.09 0.00 -0.04 1.46 1.50 2qbeS1 LYS 42 HG3 -0.01 -0.03 -0.22 -0.04 1.46 1.15 2qbeS1 LYS 42 HD2 -0.00 0.07 -0.03 -0.04 1.69 1.69 2qbeS1 LYS 42 HD3 -0.00 -0.06 0.02 -0.04 1.68 1.59 2qbeS1 LYS 42 HE2 -0.01 0.03 0.03 -0.04 2.99 3.00 2qbeS1 LYS 42 HE3 -0.00 0.05 0.01 -0.04 2.99 3.01 2qbeS1 ALA 43 H -0.01 0.15 -0.14 -0.55 8.40 7.84 2qbeS1 ALA 43 HA -0.02 0.01 0.28 -0.75 4.34 3.86 2qbeS1 ALA 43 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2qbeS1 ALA 44 H -0.00 0.51 -0.38 -0.55 8.40 7.98 2qbeS1 ALA 44 HA 0.00 -0.04 0.46 -0.75 4.34 4.01 2qbeS1 ALA 44 HB3 0.00 0.04 0.17 -0.04 1.41 1.59 2qbeS1 VAL 45 H -0.00 0.40 0.02 -0.55 8.24 8.10 2qbeS1 VAL 45 HA 0.00 0.04 0.42 -0.75 4.13 3.84 2qbeS1 VAL 45 HB 0.00 -0.00 0.18 -0.04 2.12 2.25 2qbeS1 VAL 45 HG13 -0.01 0.01 0.01 -0.04 0.97 0.93 2qbeS1 VAL 45 HG23 0.00 0.08 -0.01 -0.04 0.95 0.98 2qbeS1 LEU 46 H 0.01 0.18 -1.08 -0.55 8.37 6.94 2qbeS1 LEU 46 HA 0.06 0.21 0.85 -0.75 4.35 4.71 2qbeS1 LEU 46 HB2 -0.03 0.03 0.05 -0.04 1.64 1.66 2qbeS1 LEU 46 HB3 -0.03 -0.04 -0.04 -0.04 1.64 1.49 2qbeS1 LEU 46 HG -0.00 0.22 -0.39 -0.04 1.64 1.42 2qbeS1 LEU 46 HD13 -0.05 -0.05 -0.21 -0.04 0.93 0.59 2qbeS1 LEU 46 HD23 0.04 0.09 -0.12 -0.04 0.89 0.86 2qbeS1 VAL 47 H 0.00 0.77 0.31 -0.55 8.24 8.77 2qbeS1 VAL 47 HA 0.00 0.06 0.45 -0.75 4.13 3.88 2qbeS1 VAL 47 HB -0.01 -0.01 0.04 -0.04 2.12 2.11 2qbeS1 VAL 47 HG13 -0.02 0.06 0.04 -0.04 0.97 1.01 2qbeS1 VAL 47 HG23 0.00 0.04 -0.03 -0.04 0.95 0.92 2qbeS1 LYS 48 H 0.01 0.46 -0.02 -0.55 8.42 8.32 2qbeS1 LYS 48 HA 0.01 0.12 0.58 -0.75 4.32 4.27 2qbeS1 LYS 48 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 2qbeS1 LYS 48 HB3 0.01 0.04 0.14 -0.04 1.79 1.95 2qbeS1 LYS 48 HG2 0.01 -0.05 -0.28 -0.04 1.46 1.10 2qbeS1 LYS 48 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 2qbeS1 LYS 48 HD2 0.01 -0.01 -0.15 -0.04 1.69 1.51 2qbeS1 LYS 48 HD3 0.00 0.01 -0.12 -0.04 1.68 1.54 2qbeS1 LYS 48 HE2 0.01 -0.04 -0.09 -0.04 2.99 2.83 2qbeS1 LYS 48 HE3 0.02 0.01 -0.06 -0.04 2.99 2.93 2qbeS1 LYS 49 H 0.02 0.16 -0.37 -0.55 8.42 7.68 2qbeS1 LYS 49 HA 0.01 0.03 0.28 -0.75 4.32 3.89 2qbeS1 LYS 49 HB2 0.04 0.06 -0.02 -0.04 1.87 1.90 2qbeS1 LYS 49 HB3 0.03 0.03 -0.02 -0.04 1.79 1.79 2qbeS1 LYS 49 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 2qbeS1 LYS 49 HG3 0.01 0.06 0.01 -0.04 1.46 1.50 2qbeS1 LYS 49 HD2 0.02 0.07 0.06 -0.04 1.69 1.81 2qbeS1 LYS 49 HD3 0.00 -0.02 0.03 -0.04 1.68 1.66 2qbeS1 LYS 49 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 2qbeS1 LYS 49 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2qbeS1 VAL 50 H 0.02 0.04 -1.26 -0.55 8.24 6.50 2qbeS1 VAL 50 HA -0.00 0.19 0.66 -0.75 4.13 4.22 2qbeS1 VAL 50 HB 0.01 0.08 -0.08 -0.04 2.12 2.09 2qbeS1 VAL 50 HG13 -0.01 -0.02 -0.29 -0.04 0.97 0.61 2qbeS1 VAL 50 HG23 0.10 0.08 -0.17 -0.04 0.95 0.92 2qbeS1 LEU 51 H 0.01 0.23 -0.09 -0.55 8.37 7.97 2qbeS1 LEU 51 HA -0.00 0.08 0.48 -0.75 4.35 4.15 2qbeS1 LEU 51 HB2 0.00 0.09 0.20 -0.04 1.64 1.88 2qbeS1 LEU 51 HB3 0.01 0.05 0.29 -0.04 1.64 1.95 2qbeS1 LEU 51 HG 0.01 -0.07 -0.22 -0.04 1.64 1.31 2qbeS1 LEU 51 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 2qbeS1 LEU 51 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 2qbeS1 GLU 52 H 0.00 0.54 0.01 -0.55 8.60 8.61 2qbeS1 GLU 52 HA 0.00 0.07 0.55 -0.75 4.29 4.16 2qbeS1 GLU 52 HB2 -0.00 0.01 -0.04 -0.04 2.09 2.02 2qbeS1 GLU 52 HB3 0.00 0.02 0.03 -0.04 1.99 2.00 2qbeS1 GLU 52 HG2 0.00 0.26 0.08 -0.04 2.34 2.65 2qbeS1 GLU 52 HG3 -0.00 0.05 -0.11 -0.04 2.34 2.24 2qbeS1 SER 53 H -0.01 0.16 -0.66 -0.55 8.46 7.42 2qbeS1 SER 53 HA -0.02 0.05 0.40 -0.75 4.49 4.18 2qbeS1 SER 53 HB2 -0.02 0.13 0.14 -0.04 3.95 4.16 2qbeS1 SER 53 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.97 2qbeS1 ALA 54 H -0.00 -0.15 -1.41 -0.55 8.40 6.28 2qbeS1 ALA 54 HA -0.01 0.18 0.65 -0.75 4.34 4.41 2qbeS1 ALA 54 HB3 -0.01 0.14 0.05 -0.04 1.41 1.55 2qbeS1 ILE 55 H 0.00 0.40 0.16 -0.55 8.25 8.27 2qbeS1 ILE 55 HA 0.01 0.12 0.31 -0.75 4.18 3.87 2qbeS1 ILE 55 HB 0.00 -0.04 0.21 -0.04 1.89 2.02 2qbeS1 ILE 55 HG12 0.01 -0.05 -0.06 -0.04 1.49 1.34 2qbeS1 ILE 55 HG13 0.01 0.01 -0.02 -0.04 1.21 1.17 2qbeS1 ILE 55 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.67 2qbeS1 ILE 55 HD13 0.01 0.05 -0.06 -0.04 0.88 0.84 2qbeS1 ALA 56 H 0.00 0.38 -0.38 -0.55 8.40 7.85 2qbeS1 ALA 56 HA 0.01 -0.01 0.36 -0.75 4.34 3.95 2qbeS1 ALA 56 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.36 2qbeS1 ASN 57 H 0.01 0.13 -0.49 -0.55 8.53 7.63 2qbeS1 ASN 57 HA 0.06 0.20 0.28 -0.75 4.76 4.54 2qbeS1 ASN 57 HB2 0.01 0.19 -0.07 -0.04 2.88 2.97 2qbeS1 ASN 57 HB3 0.02 -0.08 -0.02 -0.04 2.79 2.66 2qbeS1 ASN 57 HD21 -0.01 -0.06 0.08 -0.04 7.03 7.01 2qbeS1 ASN 57 HD22 -0.00 0.14 0.04 -0.04 7.74 7.88 2qbeS1 ALA 58 H 0.02 0.16 -0.77 -0.55 8.40 7.26 2qbeS1 ALA 58 HA 0.01 0.03 0.27 -0.75 4.34 3.90 2qbeS1 ALA 58 HB3 0.01 0.07 -0.03 -0.04 1.41 1.41 2qbeS1 GLU 59 H 0.03 0.30 -0.83 -0.55 8.60 7.55 2qbeS1 GLU 59 HA 0.02 0.04 0.64 -0.75 4.29 4.24 2qbeS1 GLU 59 HB2 0.06 -0.38 0.25 -0.04 2.09 1.99 2qbeS1 GLU 59 HB3 0.03 -0.15 0.08 -0.04 1.99 1.91 2qbeS1 GLU 59 HG2 0.03 0.34 0.14 -0.04 2.34 2.80 2qbeS1 GLU 59 HG3 0.03 -0.12 0.10 -0.04 2.34 2.31 2qbeS1 HIS 60 H 0.13 0.10 0.10 -0.55 8.41 8.20 2qbeS1 HIS 60 HA -0.00 -0.02 0.40 -0.75 4.63 4.25 2qbeS1 HIS 60 HB2 -0.00 -0.06 0.11 -0.04 3.26 3.28 2qbeS1 HIS 60 HB3 -0.00 0.03 0.17 -0.04 3.20 3.35 2qbeS1 HIS 60 HD2 -0.00 -0.03 -0.00 -0.04 6.97 6.89 2qbeS1 HIS 60 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.61 2qbeS1 ASN 61 H -0.12 0.17 0.11 -0.55 8.53 8.15 2qbeS1 ASN 61 HA -0.08 -0.10 0.35 -0.75 4.76 4.18 2qbeS1 ASN 61 HB2 0.07 0.26 0.08 -0.04 2.88 3.25 2qbeS1 ASN 61 HB3 0.03 -0.08 0.03 -0.04 2.79 2.72 2qbeS1 ASN 61 HD21 0.09 -0.10 0.04 -0.04 7.03 7.02 2qbeS1 ASN 61 HD22 0.06 -0.01 0.08 -0.04 7.74 7.83 2qbeS1 ASP 62 H 0.01 0.63 -0.20 -0.55 8.40 8.29 2qbeS1 ASP 62 HA -0.01 0.00 0.91 -0.75 4.63 4.78 2qbeS1 ASP 62 HB2 0.01 0.13 0.04 -0.04 2.71 2.84 2qbeS1 ASP 62 HB3 0.00 -0.08 -0.02 -0.04 2.70 2.56 2qbeS1 GLY 63 H -0.01 -0.00 0.12 -0.55 8.43 7.99 2qbeS1 GLY 63 HA2 -0.01 -0.10 0.35 -0.51 4.01 3.74 2qbeS1 GLY 63 HA3 -0.00 0.00 0.43 -0.51 4.01 3.94 2qbeS1 ALA 64 H 0.00 0.19 0.30 -0.55 8.40 8.34 2qbeS1 ALA 64 HA 0.01 0.25 0.42 -0.75 4.34 4.26 2qbeS1 ALA 64 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 2qbeS1 ASP 65 H 0.01 0.06 0.07 -0.55 8.40 7.99 2qbeS1 ASP 65 HA 0.01 -0.11 0.41 -0.75 4.63 4.19 2qbeS1 ASP 65 HB2 0.00 -0.01 -0.16 -0.04 2.71 2.50 2qbeS1 ASP 65 HB3 0.00 0.23 0.15 -0.04 2.70 3.04 2qbeS1 ILE 66 H 0.01 0.06 0.11 -0.55 8.25 7.87 2qbeS1 ILE 66 HA 0.01 0.31 0.61 -0.75 4.18 4.36 2qbeS1 ILE 66 HB 0.01 0.02 -0.02 -0.04 1.89 1.86 2qbeS1 ILE 66 HG12 0.01 0.03 -0.14 -0.04 1.49 1.35 2qbeS1 ILE 66 HG13 0.01 0.04 -0.04 -0.04 1.21 1.18 2qbeS1 ILE 66 HG23 0.01 0.02 -0.10 -0.04 0.93 0.83 2qbeS1 ILE 66 HD13 0.01 -0.03 0.11 -0.04 0.88 0.92 2qbeS1 ASP 67 H 0.01 0.05 0.04 -0.55 8.40 7.95 2qbeS1 ASP 67 HA 0.00 0.04 0.37 -0.75 4.63 4.29 2qbeS1 ASP 67 HB2 0.00 0.03 0.00 -0.04 2.71 2.71 2qbeS1 ASP 67 HB3 0.00 0.04 0.12 -0.04 2.70 2.83 2qbeS1 ASP 68 H 0.01 0.09 -0.89 -0.55 8.40 7.06 2qbeS1 ASP 68 HA 0.00 0.18 0.86 -0.75 4.63 4.92 2qbeS1 ASP 68 HB2 0.00 0.02 0.14 -0.04 2.71 2.84 2qbeS1 ASP 68 HB3 0.00 -0.07 -0.08 -0.04 2.70 2.51 2qbeS1 LEU 69 H 0.01 0.52 -0.03 -0.55 8.37 8.32 2qbeS1 LEU 69 HA 0.01 0.33 0.86 -0.75 4.35 4.80 2qbeS1 LEU 69 HB2 0.01 0.03 0.19 -0.04 1.64 1.83 2qbeS1 LEU 69 HB3 0.01 -0.11 -0.12 -0.04 1.64 1.38 2qbeS1 LEU 69 HG 0.01 -0.02 -0.20 -0.04 1.64 1.39 2qbeS1 LEU 69 HD13 0.01 0.06 -0.29 -0.04 0.93 0.67 2qbeS1 LEU 69 HD23 0.01 0.05 -0.09 -0.04 0.89 0.81 2qbeS1 LYS 70 H 0.01 0.71 0.38 -0.55 8.42 8.97 2qbeS1 LYS 70 HA 0.01 0.07 0.41 -0.75 4.32 4.05 2qbeS1 LYS 70 HB2 0.01 0.09 0.01 -0.04 1.87 1.94 2qbeS1 LYS 70 HB3 0.01 -0.08 -0.05 -0.04 1.79 1.63 2qbeS1 LYS 70 HG2 0.01 0.22 0.13 -0.04 1.46 1.78 2qbeS1 LYS 70 HG3 0.01 -0.12 0.11 -0.04 1.46 1.42 2qbeS1 LYS 70 HD2 0.01 -0.10 0.03 -0.04 1.69 1.59 2qbeS1 LYS 70 HD3 0.01 0.26 0.07 -0.04 1.68 1.98 2qbeS1 LYS 70 HE2 0.01 -0.15 -0.08 -0.04 2.99 2.73 2qbeS1 LYS 70 HE3 0.01 0.05 -0.08 -0.04 2.99 2.93 2qbeS1 VAL 71 H 0.01 0.63 -0.01 -0.55 8.24 8.32 2qbeS1 VAL 71 HA 0.01 0.09 0.49 -0.75 4.13 3.97 2qbeS1 VAL 71 HB 0.01 0.03 0.02 -0.04 2.12 2.13 2qbeS1 VAL 71 HG13 0.02 -0.09 -0.13 -0.04 0.97 0.73 2qbeS1 VAL 71 HG23 0.02 -0.03 -0.14 -0.04 0.95 0.76 2qbeS1 THR 72 H 0.02 0.43 0.33 -0.55 8.28 8.51 2qbeS1 THR 72 HA 0.02 0.02 0.33 -0.75 4.39 4.01 2qbeS1 THR 72 HB 0.03 -0.07 0.02 -0.04 4.32 4.26 2qbeS1 THR 72 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 2qbeS1 LYS 73 H 0.05 0.39 -0.05 -0.55 8.42 8.26 2qbeS1 LYS 73 HA 0.09 0.17 0.77 -0.75 4.32 4.60 2qbeS1 LYS 73 HB2 0.10 -0.01 -0.10 -0.04 1.87 1.82 2qbeS1 LYS 73 HB3 0.25 -0.04 -0.14 -0.04 1.79 1.82 2qbeS1 LYS 73 HG2 0.06 0.07 -0.11 -0.04 1.46 1.43 2qbeS1 LYS 73 HG3 0.07 -0.06 -0.05 -0.04 1.46 1.38 2qbeS1 LYS 73 HD2 0.08 0.13 0.25 -0.04 1.69 2.11 2qbeS1 LYS 73 HD3 0.04 -0.03 0.05 -0.04 1.68 1.70 2qbeS1 LYS 73 HE2 0.07 -0.05 -0.05 -0.04 2.99 2.91 2qbeS1 LYS 73 HE3 0.33 -0.04 0.00 -0.04 2.99 3.24 2qbeS1 ILE 74 H 0.17 0.33 0.20 -0.55 8.25 8.40 2qbeS1 ILE 74 HA -0.05 0.34 0.92 -0.75 4.18 4.63 2qbeS1 ILE 74 HB 0.02 -0.01 -0.05 -0.04 1.89 1.80 2qbeS1 ILE 74 HG12 -0.00 -0.11 -0.13 -0.04 1.49 1.21 2qbeS1 ILE 74 HG13 -0.06 0.21 0.16 -0.04 1.21 1.47 2qbeS1 ILE 74 HG23 0.05 0.00 0.02 -0.04 0.93 0.96 2qbeS1 ILE 74 HD13 -0.00 0.01 0.04 -0.04 0.88 0.89 2qbeS1 PHE 75 H -0.31 0.53 0.31 -0.55 8.34 8.32 2qbeS1 PHE 75 HA 0.01 -0.01 0.48 -0.75 4.62 4.35 2qbeS1 PHE 75 HB2 0.01 0.02 -0.00 -0.04 3.15 3.13 2qbeS1 PHE 75 HB3 0.01 0.21 0.04 -0.04 3.06 3.28 2qbeS1 PHE 75 HD2 0.02 -0.02 -0.42 -0.04 7.28 6.82 2qbeS1 PHE 75 HE2 0.01 0.01 -0.16 -0.04 7.38 7.20 2qbeS1 PHE 75 HZ 0.01 0.01 -0.12 -0.04 7.32 7.18 2qbeS1 VAL 76 H 0.11 0.17 0.16 -0.55 8.24 8.13 2qbeS1 VAL 76 HA 0.00 0.32 0.73 -0.75 4.13 4.42 2qbeS1 VAL 76 HB -0.01 -0.05 -0.07 -0.04 2.12 1.95 2qbeS1 VAL 76 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.78 2qbeS1 VAL 76 HG23 0.02 -0.01 -0.13 -0.04 0.95 0.79 2qbeS1 ASP 77 H 0.08 0.13 0.15 -0.55 8.40 8.20 2qbeS1 ASP 77 HA 0.07 0.19 0.97 -0.75 4.63 5.11 2qbeS1 ASP 77 HB2 0.18 -0.00 0.05 -0.04 2.71 2.90 2qbeS1 ASP 77 HB3 0.10 0.08 0.00 -0.04 2.70 2.85 2qbeS1 GLU 78 H 0.00 0.15 0.16 -0.55 8.60 8.36 2qbeS1 GLU 78 HA -0.07 0.14 0.60 -0.75 4.29 4.21 2qbeS1 GLU 78 HB2 -0.01 -0.01 0.20 -0.04 2.09 2.22 2qbeS1 GLU 78 HB3 -0.03 0.09 0.05 -0.04 1.99 2.06 2qbeS1 GLU 78 HG2 -0.02 0.00 0.05 -0.04 2.34 2.33 2qbeS1 GLU 78 HG3 -0.01 -0.10 0.08 -0.04 2.34 2.27 2qbeS1 GLY 79 H -0.18 0.62 0.28 -0.55 8.43 8.60 2qbeS1 GLY 79 HA2 -0.26 0.18 0.72 -0.51 4.01 4.14 2qbeS1 GLY 79 HA3 -0.46 -0.06 0.14 -0.51 4.01 3.12 2qbeS1 PRO 80 HA 0.00 0.00 0.41 -0.51 4.44 4.34 2qbeS1 PRO 80 HB2 -0.03 0.02 0.13 -0.04 2.28 2.36 2qbeS1 PRO 80 HB3 0.00 0.06 0.05 -0.04 2.02 2.09 2qbeS1 PRO 80 HG2 0.16 0.04 0.08 -0.04 2.03 2.27 2qbeS1 PRO 80 HG3 0.09 0.05 0.08 -0.04 2.03 2.21 2qbeS1 PRO 80 HD2 0.28 0.06 0.16 -0.04 3.68 4.14 2qbeS1 PRO 80 HD3 0.15 0.13 0.19 -0.04 3.65 4.09 2qbeS1 SER 81 H -0.01 0.09 0.22 -0.55 8.46 8.21 2qbeS1 SER 81 HA -0.02 0.19 0.60 -0.75 4.49 4.50 2qbeS1 SER 81 HB2 -0.01 -0.06 -0.33 -0.04 3.95 3.51 2qbeS1 SER 81 HB3 -0.02 -0.06 0.08 -0.04 3.93 3.88 2qbeS1 MET 82 H -0.02 0.67 0.22 -0.55 8.47 8.79 2qbeS1 MET 82 HA -0.02 0.04 0.52 -0.75 4.52 4.31 2qbeS1 MET 82 HB2 -0.01 -0.07 0.15 -0.04 2.15 2.17 2qbeS1 MET 82 HB3 -0.02 0.06 0.09 -0.04 2.03 2.12 2qbeS1 MET 82 HG2 -0.03 0.00 0.04 -0.04 2.63 2.60 2qbeS1 MET 82 HG3 -0.02 0.19 0.20 -0.04 2.56 2.89 2qbeS1 MET 82 HE3 -0.02 -0.00 0.02 -0.04 2.10 2.06 2qbeS1 LYS 83 H -0.01 0.10 0.23 -0.55 8.42 8.19 2qbeS1 LYS 83 HA -0.01 0.09 0.66 -0.75 4.32 4.32 2qbeS1 LYS 83 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 2qbeS1 LYS 83 HB3 -0.01 0.05 0.12 -0.04 1.79 1.91 2qbeS1 LYS 83 HG2 -0.01 0.02 0.11 -0.04 1.46 1.54 2qbeS1 LYS 83 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 2qbeS1 LYS 83 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 2qbeS1 LYS 83 HD3 -0.01 -0.01 -0.16 -0.04 1.68 1.46 2qbeS1 LYS 83 HE2 -0.00 -0.06 -0.04 -0.04 2.99 2.85 2qbeS1 LYS 83 HE3 -0.01 0.12 -0.01 -0.04 2.99 3.06 2qbeS1 ARG 84 H -0.01 0.48 0.33 -0.55 8.46 8.71 2qbeS1 ARG 84 HA -0.01 0.03 0.61 -0.75 4.34 4.22 2qbeS1 ARG 84 HB2 -0.01 0.04 -0.24 -0.04 1.90 1.66 2qbeS1 ARG 84 HB3 -0.00 -0.01 0.07 -0.04 1.80 1.81 2qbeS1 ARG 84 HG2 -0.00 -0.03 0.05 -0.04 1.67 1.64 2qbeS1 ARG 84 HG3 -0.00 -0.03 0.18 -0.04 1.67 1.77 2qbeS1 ARG 84 HD2 -0.01 -0.01 -0.20 -0.04 3.22 2.96 2qbeS1 ARG 84 HD3 -0.01 -0.07 -0.02 -0.04 3.22 3.08 2qbeS1 ILE 85 H -0.00 0.21 0.19 -0.55 8.25 8.10 2qbeS1 ILE 85 HA -0.00 0.47 0.84 -0.75 4.18 4.73 2qbeS1 ILE 85 HB -0.00 -0.05 0.02 -0.04 1.89 1.82 2qbeS1 ILE 85 HG12 -0.00 0.07 0.05 -0.04 1.49 1.57 2qbeS1 ILE 85 HG13 -0.00 -0.00 -0.50 -0.04 1.21 0.66 2qbeS1 ILE 85 HG23 -0.00 -0.04 -0.19 -0.04 0.93 0.66 2qbeS1 ILE 85 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 2qbeS1 MET 86 H -0.00 0.12 0.21 -0.55 8.47 8.25 2qbeS1 MET 86 HA -0.00 0.28 0.97 -0.75 4.52 5.01 2qbeS1 MET 86 HB2 -0.00 -0.05 -0.04 -0.04 2.15 2.01 2qbeS1 MET 86 HB3 -0.00 -0.03 -0.01 -0.04 2.03 1.95 2qbeS1 MET 86 HG2 -0.00 0.04 -0.12 -0.04 2.63 2.51 2qbeS1 MET 86 HG3 -0.00 -0.06 -0.08 -0.04 2.56 2.38 2qbeS1 MET 86 HE3 -0.00 0.01 0.02 -0.04 2.10 2.10 2qbeS1 PRO 87 HA -0.00 0.09 0.49 -0.51 4.44 4.52 2qbeS1 PRO 87 HB2 -0.00 -0.02 0.18 -0.04 2.28 2.41 2qbeS1 PRO 87 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2qbeS1 PRO 87 HG2 -0.00 0.03 0.07 -0.04 2.03 2.09 2qbeS1 PRO 87 HG3 -0.00 0.03 0.01 -0.04 2.03 2.02 2qbeS1 PRO 87 HD2 -0.00 0.08 0.20 -0.04 3.68 3.92 2qbeS1 PRO 87 HD3 -0.00 0.31 0.09 -0.04 3.65 4.00 2qbeS1 ARG 88 H -0.00 0.75 0.49 -0.55 8.46 9.15 2qbeS1 ARG 88 HA -0.00 0.08 0.66 -0.75 4.34 4.32 2qbeS1 ARG 88 HB2 -0.00 0.05 -0.21 -0.04 1.90 1.69 2qbeS1 ARG 88 HB3 -0.00 0.03 -0.06 -0.04 1.80 1.72 2qbeS1 ARG 88 HG2 -0.00 -0.02 -0.06 -0.04 1.67 1.55 2qbeS1 ARG 88 HG3 -0.00 -0.11 0.07 -0.04 1.67 1.58 2qbeS1 ARG 88 HD2 -0.00 0.04 -0.10 -0.04 3.22 3.11 2qbeS1 ARG 88 HD3 -0.00 0.08 -0.23 -0.04 3.22 3.02 2qbeS1 ALA 89 H -0.00 0.09 0.13 -0.55 8.40 8.07 2qbeS1 ALA 89 HA -0.00 0.08 0.53 -0.75 4.34 4.20 2qbeS1 ALA 89 HB3 -0.00 0.01 0.09 -0.04 1.41 1.48 2qbeS1 LYS 90 H -0.00 0.13 0.19 -0.55 8.42 8.18 2qbeS1 LYS 90 HA -0.00 0.03 0.35 -0.75 4.32 3.95 2qbeS1 LYS 90 HB2 -0.00 0.21 0.11 -0.04 1.87 2.15 2qbeS1 LYS 90 HB3 -0.00 0.01 0.21 -0.04 1.79 1.97 2qbeS1 LYS 90 HG2 -0.00 0.01 0.02 -0.04 1.46 1.46 2qbeS1 LYS 90 HG3 -0.00 -0.10 -0.25 -0.04 1.46 1.06 2qbeS1 LYS 90 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.63 2qbeS1 LYS 90 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 2qbeS1 LYS 90 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2qbeS1 LYS 90 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2qbeS1 GLY 91 H -0.00 0.12 -0.07 -0.55 8.43 7.93 2qbeS1 GLY 91 HA2 -0.00 0.01 0.27 -0.51 4.01 3.78 2qbeS1 GLY 91 HA3 -0.00 0.05 0.37 -0.51 4.01 3.92 2qbeS1 ARG 92 H -0.00 0.20 -0.79 -0.55 8.46 7.32 2qbeS1 ARG 92 HA -0.00 0.11 0.63 -0.75 4.34 4.32 2qbeS1 ARG 92 HB2 -0.00 0.07 -0.04 -0.04 1.90 1.88 2qbeS1 ARG 92 HB3 -0.00 0.00 0.01 -0.04 1.80 1.78 2qbeS1 ARG 92 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.61 2qbeS1 ARG 92 HG3 -0.00 0.07 -0.11 -0.04 1.67 1.59 2qbeS1 ARG 92 HD2 -0.00 0.25 0.05 -0.04 3.22 3.47 2qbeS1 ARG 92 HD3 -0.00 -0.08 0.01 -0.04 3.22 3.10 2qbeS1 ALA 93 H -0.00 0.21 0.23 -0.55 8.40 8.29 2qbeS1 ALA 93 HA -0.00 0.32 0.88 -0.75 4.34 4.78 2qbeS1 ALA 93 HB3 -0.00 0.00 -0.04 -0.04 1.41 1.32 2qbeS1 ASP 94 H -0.00 0.04 0.26 -0.55 8.40 8.15 2qbeS1 ASP 94 HA -0.00 0.19 0.89 -0.75 4.63 4.96 2qbeS1 ASP 94 HB2 -0.00 0.03 0.02 -0.04 2.71 2.71 2qbeS1 ASP 94 HB3 -0.00 -0.11 0.05 -0.04 2.70 2.60 2qbeS1 ARG 95 H -0.00 0.12 0.15 -0.55 8.46 8.17 2qbeS1 ARG 95 HA -0.00 0.18 0.44 -0.75 4.34 4.21 2qbeS1 ARG 95 HB2 -0.00 0.01 0.14 -0.04 1.90 2.01 2qbeS1 ARG 95 HB3 -0.00 -0.11 0.12 -0.04 1.80 1.77 2qbeS1 ARG 95 HG2 -0.00 -0.02 -0.04 -0.04 1.67 1.57 2qbeS1 ARG 95 HG3 -0.00 -0.00 -0.31 -0.04 1.67 1.32 2qbeS1 ARG 95 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.19 2qbeS1 ARG 95 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2qbeS1 ILE 96 H -0.00 -0.01 -0.09 -0.55 8.25 7.60 2qbeS1 ILE 96 HA -0.00 -0.06 0.32 -0.75 4.18 3.69 2qbeS1 ILE 96 HB -0.00 -0.06 -0.15 -0.04 1.89 1.64 2qbeS1 ILE 96 HG12 -0.01 0.04 -0.34 -0.04 1.49 1.15 2qbeS1 ILE 96 HG13 -0.00 0.00 -0.15 -0.04 1.21 1.02 2qbeS1 ILE 96 HG23 -0.00 0.04 -0.57 -0.04 0.93 0.36 2qbeS1 ILE 96 HD13 -0.00 -0.00 -0.13 -0.04 0.88 0.70 2qbeS1 LEU 97 H -0.01 0.02 0.07 -0.55 8.37 7.91 2qbeS1 LEU 97 HA -0.01 0.40 0.83 -0.75 4.35 4.82 2qbeS1 LEU 97 HB2 -0.01 -0.08 0.03 -0.04 1.64 1.53 2qbeS1 LEU 97 HB3 -0.01 0.00 -0.13 -0.04 1.64 1.47 2qbeS1 LEU 97 HG -0.01 -0.00 -0.08 -0.04 1.64 1.51 2qbeS1 LEU 97 HD13 -0.01 0.06 -0.26 -0.04 0.93 0.69 2qbeS1 LEU 97 HD23 -0.00 -0.05 -0.11 -0.04 0.89 0.68 2qbeS1 LYS 98 H -0.01 0.89 0.16 -0.55 8.42 8.90 2qbeS1 LYS 98 HA -0.01 0.14 0.86 -0.75 4.32 4.56 2qbeS1 LYS 98 HB2 -0.01 -0.07 0.26 -0.04 1.87 2.01 2qbeS1 LYS 98 HB3 -0.01 0.02 0.10 -0.04 1.79 1.86 2qbeS1 LYS 98 HG2 -0.01 -0.00 -0.13 -0.04 1.46 1.28 2qbeS1 LYS 98 HG3 -0.01 0.10 -0.24 -0.04 1.46 1.28 2qbeS1 LYS 98 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.58 2qbeS1 LYS 98 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 2qbeS1 LYS 98 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2qbeS1 LYS 98 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.93 2qbeS1 ARG 99 H -0.01 0.17 -0.10 -0.55 8.46 7.97 2qbeS1 ARG 99 HA -0.02 -0.00 0.44 -0.75 4.34 4.00 2qbeS1 ARG 99 HB2 -0.02 -0.10 -0.03 -0.04 1.90 1.70 2qbeS1 ARG 99 HB3 -0.02 0.03 0.09 -0.04 1.80 1.86 2qbeS1 ARG 99 HG2 -0.01 -0.00 -0.04 -0.04 1.67 1.58 2qbeS1 ARG 99 HG3 -0.01 0.03 0.07 -0.04 1.67 1.72 2qbeS1 ARG 99 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.19 2qbeS1 ARG 99 HD3 -0.01 -0.08 -0.01 -0.04 3.22 3.07 2qbeS1 THR 100 H -0.04 0.25 0.11 -0.55 8.28 8.06 2qbeS1 THR 100 HA -0.03 0.08 0.85 -0.75 4.39 4.54 2qbeS1 THR 100 HB 0.03 -0.01 -0.02 -0.04 4.32 4.28 2qbeS1 THR 100 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.07 2qbeS1 SER 101 H -0.06 0.37 0.24 -0.55 8.46 8.47 2qbeS1 SER 101 HA -0.16 0.30 1.06 -0.75 4.49 4.93 2qbeS1 SER 101 HB2 -0.05 -0.11 0.00 -0.04 3.95 3.76 2qbeS1 SER 101 HB3 -0.06 0.37 -0.34 -0.04 3.93 3.86 2qbeS1 HIS 102 H -0.02 0.31 0.26 -0.55 8.41 8.42 2qbeS1 HIS 102 HA -0.02 0.34 1.18 -0.75 4.63 5.38 2qbeS1 HIS 102 HB2 0.01 -0.06 0.23 -0.04 3.26 3.40 2qbeS1 HIS 102 HB3 -0.02 0.08 0.10 -0.04 3.20 3.31 2qbeS1 HIS 102 HD2 0.02 0.04 -0.08 -0.04 6.97 6.91 2qbeS1 HIS 102 HE1 -0.03 0.08 0.07 -0.04 7.75 7.82 2qbeS1 ILE 103 H -0.01 0.20 0.02 -0.55 8.25 7.91 2qbeS1 ILE 103 HA -0.06 -0.06 0.38 -0.75 4.18 3.69 2qbeS1 ILE 103 HB 0.02 0.02 0.08 -0.04 1.89 1.97 2qbeS1 ILE 103 HG12 -0.07 -0.10 -0.04 -0.04 1.49 1.24 2qbeS1 ILE 103 HG13 -0.12 0.02 0.01 -0.04 1.21 1.08 2qbeS1 ILE 103 HG23 -0.04 0.00 -0.11 -0.04 0.93 0.74 2qbeS1 ILE 103 HD13 -0.14 0.01 -0.15 -0.04 0.88 0.56 2qbeS1 THR 104 H -0.23 0.14 0.19 -0.55 8.28 7.83 2qbeS1 THR 104 HA -0.19 0.14 1.04 -0.75 4.39 4.62 2qbeS1 THR 104 HB -1.36 0.11 0.23 -0.04 4.32 3.26 2qbeS1 THR 104 HG23 -0.45 -0.01 -0.22 -0.04 1.22 0.50 2qbeS1 VAL 105 H -0.12 0.82 0.38 -0.55 8.24 8.77 2qbeS1 VAL 105 HA -0.09 0.14 1.13 -0.75 4.13 4.56 2qbeS1 VAL 105 HB -0.04 0.15 0.07 -0.04 2.12 2.26 2qbeS1 VAL 105 HG13 -0.01 -0.03 -0.07 -0.04 0.97 0.82 2qbeS1 VAL 105 HG23 -0.04 -0.03 -0.19 -0.04 0.95 0.65 2qbeS1 VAL 106 H -0.01 0.62 0.27 -0.55 8.24 8.57 2qbeS1 VAL 106 HA 0.00 0.21 1.08 -0.75 4.13 4.67 2qbeS1 VAL 106 HB 0.07 -0.08 0.23 -0.04 2.12 2.30 2qbeS1 VAL 106 HG13 0.04 0.01 -0.13 -0.04 0.97 0.85 2qbeS1 VAL 106 HG23 0.06 -0.03 -0.26 -0.04 0.95 0.68 2qbeS1 VAL 107 H 0.00 0.20 0.09 -0.55 8.24 7.98 2qbeS1 VAL 107 HA 0.01 0.01 0.71 -0.75 4.13 4.10 2qbeS1 VAL 107 HB 0.01 -0.12 -0.02 -0.04 2.12 1.94 2qbeS1 VAL 107 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 2qbeS1 VAL 107 HG23 0.01 -0.02 -0.27 -0.04 0.95 0.63 2qbeS1 SER 108 H 0.01 0.65 0.53 -0.55 8.46 9.10 2qbeS1 SER 108 HA 0.01 0.28 0.78 -0.75 4.49 4.81 2qbeS1 SER 108 HB2 0.01 0.28 0.25 -0.04 3.95 4.45 2qbeS1 SER 108 HB3 0.02 -0.08 -0.09 -0.04 3.93 3.74 2qbeS1 ASP 109 H 0.01 0.33 0.20 -0.55 8.40 8.39 2qbeS1 ASP 109 HA 0.01 0.23 0.61 -0.75 4.63 4.73 2qbeS1 ASP 109 HB2 0.01 -0.30 0.28 -0.04 2.71 2.66 2qbeS1 ASP 109 HB3 0.01 0.01 0.13 -0.04 2.70 2.81 2qbeS1 ARG 110 H 0.01 0.12 0.06 -0.55 8.46 8.09 2qbeS1 ARG 110 HA 0.01 0.08 0.20 -0.75 4.34 3.87 2qbeS1 ARG 110 HB2 0.01 -0.00 0.11 -0.04 1.90 1.97 2qbeS1 ARG 110 HB3 0.01 0.02 0.06 -0.04 1.80 1.85 2qbeS1 ARG 110 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 2qbeS1 ARG 110 HG3 0.01 0.02 0.04 -0.04 1.67 1.69 2qbeS1 ARG 110 HD2 0.00 0.02 0.04 -0.04 3.22 3.25 2qbeS1 ARG 110 HD3 0.00 -0.02 0.03 -0.04 3.22 3.19