============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 8 1.000 174.093 20.569 -33.008 -99.200 -91.000 HIS 12 0.900 174.262 11.691 -28.878 -99.200 -91.000 TRP 32 1.040 166.526 7.384 -31.707 -99.200 -91.000 TRP6 32 1.020 168.256 5.963 -30.948 -99.200 -91.000 PHE 39 1.000 179.868 17.678 -40.293 -99.200 -91.000 HIS 50 0.900 163.001 6.984 -34.195 -99.200 -91.000 HIS 55 0.900 166.952 3.131 -35.221 -99.200 -91.000 PHE 59 1.000 175.651 3.400 -49.248 -99.200 -91.000 HIS 67 0.900 170.631 18.492 -48.396 -99.200 -91.000 PHE 72 1.000 168.997 12.957 -47.414 -99.200 -91.000 TYR 78 0.840 149.012 11.865 -48.423 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbdS1 ARG 2 HA 0.01 -0.02 0.16 -0.75 4.34 3.74 2qbdS1 ARG 2 HB2 0.00 -0.20 0.18 -0.04 1.90 1.85 2qbdS1 ARG 2 HB3 -0.00 -0.00 0.06 -0.04 1.80 1.82 2qbdS1 ARG 2 HG2 -0.02 0.01 0.05 -0.04 1.67 1.67 2qbdS1 ARG 2 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 2qbdS1 ARG 2 HD2 -0.04 0.04 0.03 -0.04 3.22 3.21 2qbdS1 ARG 2 HD3 -0.06 -0.01 0.03 -0.04 3.22 3.14 2qbdS1 SER 3 H 0.01 0.02 0.08 -0.55 8.46 8.02 2qbdS1 SER 3 HA 0.02 -0.01 0.35 -0.75 4.49 4.09 2qbdS1 SER 3 HB2 0.01 0.01 0.02 -0.04 3.95 3.95 2qbdS1 SER 3 HB3 0.01 -0.06 0.11 -0.04 3.93 3.95 2qbdS1 LEU 4 H 0.02 0.12 0.08 -0.55 8.37 8.05 2qbdS1 LEU 4 HA 0.02 0.07 0.48 -0.75 4.35 4.16 2qbdS1 LEU 4 HB2 0.05 0.27 -0.23 -0.04 1.64 1.69 2qbdS1 LEU 4 HB3 0.05 -0.04 0.03 -0.04 1.64 1.65 2qbdS1 LEU 4 HG 0.06 0.02 0.03 -0.04 1.64 1.70 2qbdS1 LEU 4 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 2qbdS1 LEU 4 HD23 -0.00 -0.00 0.03 -0.04 0.89 0.87 2qbdS1 LYS 5 H 0.01 0.06 0.05 -0.55 8.42 7.99 2qbdS1 LYS 5 HA 0.01 -0.00 0.33 -0.75 4.32 3.90 2qbdS1 LYS 5 HB2 0.01 0.25 -0.05 -0.04 1.87 2.04 2qbdS1 LYS 5 HB3 0.01 -0.08 0.23 -0.04 1.79 1.91 2qbdS1 LYS 5 HG2 0.00 0.00 0.02 -0.04 1.46 1.44 2qbdS1 LYS 5 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.37 2qbdS1 LYS 5 HD2 -0.00 -0.01 -0.20 -0.04 1.69 1.44 2qbdS1 LYS 5 HD3 -0.00 0.07 -0.09 -0.04 1.68 1.61 2qbdS1 LYS 5 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2qbdS1 LYS 5 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2qbdS1 LYS 6 H 0.02 0.16 0.20 -0.55 8.42 8.25 2qbdS1 LYS 6 HA 0.02 0.13 0.97 -0.75 4.32 4.69 2qbdS1 LYS 6 HB2 0.02 0.01 0.14 -0.04 1.87 2.00 2qbdS1 LYS 6 HB3 0.02 0.01 0.05 -0.04 1.79 1.82 2qbdS1 LYS 6 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 2qbdS1 LYS 6 HG3 0.01 0.01 -0.01 -0.04 1.46 1.43 2qbdS1 LYS 6 HD2 0.01 -0.08 -1.20 -0.04 1.69 0.37 2qbdS1 LYS 6 HD3 0.01 -0.01 -0.14 -0.04 1.68 1.49 2qbdS1 LYS 6 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2qbdS1 LYS 6 HE3 0.01 0.02 0.03 -0.04 2.99 3.00 2qbdS1 GLY 7 H 0.03 0.10 0.02 -0.55 8.43 8.04 2qbdS1 GLY 7 HA2 0.06 0.00 0.33 -0.51 4.01 3.90 2qbdS1 GLY 7 HA3 0.07 0.19 0.93 -0.51 4.01 4.69 2qbdS1 PRO 8 HA 0.11 0.07 0.45 -0.51 4.44 4.56 2qbdS1 PRO 8 HB2 0.13 -0.02 0.06 -0.04 2.28 2.40 2qbdS1 PRO 8 HB3 -0.16 0.08 0.02 -0.04 2.02 1.91 2qbdS1 PRO 8 HG2 -0.13 0.02 0.06 -0.04 2.03 1.95 2qbdS1 PRO 8 HG3 -0.05 0.07 0.06 -0.04 2.03 2.07 2qbdS1 PRO 8 HD2 0.07 0.10 0.18 -0.04 3.68 3.99 2qbdS1 PRO 8 HD3 0.03 -0.01 0.21 -0.04 3.65 3.84 2qbdS1 PHE 9 H 0.27 0.19 0.25 -0.55 8.34 8.50 2qbdS1 PHE 9 HA 0.11 0.17 1.03 -0.75 4.62 5.17 2qbdS1 PHE 9 HB2 0.05 0.06 0.01 -0.04 3.15 3.24 2qbdS1 PHE 9 HB3 0.06 0.05 0.14 -0.04 3.06 3.27 2qbdS1 PHE 9 HD2 0.04 0.05 -0.02 -0.04 7.28 7.31 2qbdS1 PHE 9 HE2 0.02 -0.03 -0.10 -0.04 7.38 7.23 2qbdS1 PHE 9 HZ 0.03 -0.09 -0.14 -0.04 7.32 7.08 2qbdS1 ILE 10 H -0.53 0.32 0.23 -0.55 8.25 7.71 2qbdS1 ILE 10 HA -0.63 0.10 0.73 -0.75 4.18 3.63 2qbdS1 ILE 10 HB -0.27 -0.06 0.09 -0.04 1.89 1.61 2qbdS1 ILE 10 HG12 -0.28 0.04 -0.13 -0.04 1.49 1.09 2qbdS1 ILE 10 HG13 -0.30 -0.04 -0.23 -0.04 1.21 0.59 2qbdS1 ILE 10 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 2qbdS1 ILE 10 HD13 -0.54 0.00 -0.10 -0.04 0.88 0.19 2qbdS1 ASP 11 H -0.30 0.13 0.17 -0.55 8.40 7.85 2qbdS1 ASP 11 HA -0.26 0.21 0.77 -0.75 4.63 4.60 2qbdS1 ASP 11 HB2 -0.05 -0.02 0.18 -0.04 2.71 2.78 2qbdS1 ASP 11 HB3 -0.52 -0.11 0.03 -0.04 2.70 2.06 2qbdS1 LEU 12 H -0.31 0.22 0.18 -0.55 8.37 7.91 2qbdS1 LEU 12 HA -0.16 0.10 0.35 -0.75 4.35 3.88 2qbdS1 LEU 12 HB2 -0.17 0.03 0.20 -0.04 1.64 1.67 2qbdS1 LEU 12 HB3 -0.14 0.01 0.06 -0.04 1.64 1.53 2qbdS1 LEU 12 HG -0.06 0.05 0.06 -0.04 1.64 1.66 2qbdS1 LEU 12 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 2qbdS1 LEU 12 HD23 -0.05 -0.00 0.00 -0.04 0.89 0.80 2qbdS1 HIS 13 H -0.95 0.08 -0.13 -0.55 8.41 6.87 2qbdS1 HIS 13 HA 0.02 0.09 0.32 -0.75 4.63 4.30 2qbdS1 HIS 13 HB2 0.06 -0.08 0.08 -0.04 3.26 3.28 2qbdS1 HIS 13 HB3 0.08 0.11 0.07 -0.04 3.20 3.41 2qbdS1 HIS 13 HD2 0.09 -0.07 0.04 -0.04 6.97 6.99 2qbdS1 HIS 13 HE1 0.03 0.08 0.04 -0.04 7.75 7.85 2qbdS1 LEU 14 H 0.06 0.07 -0.13 -0.55 8.37 7.82 2qbdS1 LEU 14 HA 0.01 0.06 0.37 -0.75 4.35 4.03 2qbdS1 LEU 14 HB2 -0.04 0.05 0.01 -0.04 1.64 1.62 2qbdS1 LEU 14 HB3 0.02 -0.09 0.08 -0.04 1.64 1.60 2qbdS1 LEU 14 HG -0.13 0.07 0.09 -0.04 1.64 1.63 2qbdS1 LEU 14 HD13 -0.14 0.01 -0.14 -0.04 0.93 0.62 2qbdS1 LEU 14 HD23 -0.08 -0.08 0.12 -0.04 0.89 0.81 2qbdS1 LEU 15 H -0.12 0.35 -0.16 -0.55 8.37 7.90 2qbdS1 LEU 15 HA -0.15 -0.00 0.36 -0.75 4.35 3.81 2qbdS1 LEU 15 HB2 -0.17 0.04 0.06 -0.04 1.64 1.53 2qbdS1 LEU 15 HB3 -0.11 -0.01 0.11 -0.04 1.64 1.59 2qbdS1 LEU 15 HG -0.27 -0.01 -0.03 -0.04 1.64 1.28 2qbdS1 LEU 15 HD13 -0.13 0.00 -0.06 -0.04 0.93 0.70 2qbdS1 LEU 15 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.64 2qbdS1 LYS 16 H -0.05 0.54 0.03 -0.55 8.42 8.38 2qbdS1 LYS 16 HA -0.03 -0.00 0.35 -0.75 4.32 3.88 2qbdS1 LYS 16 HB2 -0.01 0.05 0.05 -0.04 1.87 1.92 2qbdS1 LYS 16 HB3 0.00 0.04 -0.08 -0.04 1.79 1.71 2qbdS1 LYS 16 HG2 -0.01 0.00 0.05 -0.04 1.46 1.46 2qbdS1 LYS 16 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.36 2qbdS1 LYS 16 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2qbdS1 LYS 16 HD3 0.00 0.03 -0.03 -0.04 1.68 1.65 2qbdS1 LYS 16 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 2qbdS1 LYS 16 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2qbdS1 LYS 17 H -0.01 0.40 -0.36 -0.55 8.42 7.90 2qbdS1 LYS 17 HA -0.01 0.06 0.53 -0.75 4.32 4.15 2qbdS1 LYS 17 HB2 -0.01 -0.00 0.16 -0.04 1.87 1.98 2qbdS1 LYS 17 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.73 2qbdS1 LYS 17 HG2 0.03 0.10 0.04 -0.04 1.46 1.60 2qbdS1 LYS 17 HG3 0.04 -0.08 -0.06 -0.04 1.46 1.32 2qbdS1 LYS 17 HD2 0.00 0.01 -0.00 -0.04 1.69 1.67 2qbdS1 LYS 17 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 2qbdS1 LYS 17 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.95 2qbdS1 LYS 17 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 2qbdS1 VAL 18 H -0.04 0.96 0.20 -0.55 8.24 8.80 2qbdS1 VAL 18 HA -0.04 0.06 0.40 -0.75 4.13 3.80 2qbdS1 VAL 18 HB -0.05 -0.04 0.08 -0.04 2.12 2.07 2qbdS1 VAL 18 HG13 -0.09 0.06 0.03 -0.04 0.97 0.92 2qbdS1 VAL 18 HG23 -0.04 -0.02 -0.16 -0.04 0.95 0.70 2qbdS1 GLU 19 H -0.05 0.77 -0.06 -0.55 8.60 8.71 2qbdS1 GLU 19 HA -0.04 -0.01 0.35 -0.75 4.29 3.84 2qbdS1 GLU 19 HB2 -0.06 -0.05 0.05 -0.04 2.09 1.99 2qbdS1 GLU 19 HB3 -0.04 0.09 0.06 -0.04 1.99 2.07 2qbdS1 GLU 19 HG2 -0.03 -0.04 -0.07 -0.04 2.34 2.16 2qbdS1 GLU 19 HG3 -0.02 0.02 -0.31 -0.04 2.34 1.99 2qbdS1 LYS 20 H -0.02 0.37 -0.28 -0.55 8.42 7.93 2qbdS1 LYS 20 HA -0.01 -0.03 0.42 -0.75 4.32 3.94 2qbdS1 LYS 20 HB2 -0.01 0.06 0.18 -0.04 1.87 2.06 2qbdS1 LYS 20 HB3 -0.02 0.15 0.14 -0.04 1.79 2.02 2qbdS1 LYS 20 HG2 -0.01 -0.06 0.09 -0.04 1.46 1.43 2qbdS1 LYS 20 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.40 2qbdS1 LYS 20 HD2 -0.01 -0.03 -0.15 -0.04 1.69 1.45 2qbdS1 LYS 20 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 2qbdS1 LYS 20 HE2 -0.01 -0.08 -0.04 -0.04 2.99 2.81 2qbdS1 LYS 20 HE3 -0.02 0.15 -0.13 -0.04 2.99 2.95 2qbdS1 ALA 21 H -0.02 0.34 -0.34 -0.55 8.40 7.83 2qbdS1 ALA 21 HA -0.02 0.06 0.37 -0.75 4.34 4.00 2qbdS1 ALA 21 HB3 -0.03 0.02 0.09 -0.04 1.41 1.44 2qbdS1 VAL 22 H -0.02 0.78 0.04 -0.55 8.24 8.50 2qbdS1 VAL 22 HA -0.01 0.03 0.29 -0.75 4.13 3.68 2qbdS1 VAL 22 HB -0.01 0.07 0.12 -0.04 2.12 2.26 2qbdS1 VAL 22 HG13 0.00 -0.03 -0.05 -0.04 0.97 0.86 2qbdS1 VAL 22 HG23 -0.01 0.16 -0.02 -0.04 0.95 1.03 2qbdS1 GLU 23 H -0.01 0.32 -0.36 -0.55 8.60 8.01 2qbdS1 GLU 23 HA -0.00 0.04 0.60 -0.75 4.29 4.17 2qbdS1 GLU 23 HB2 -0.00 -0.06 0.03 -0.04 2.09 2.01 2qbdS1 GLU 23 HB3 -0.01 -0.07 0.07 -0.04 1.99 1.94 2qbdS1 GLU 23 HG2 -0.01 -0.11 0.05 -0.04 2.34 2.23 2qbdS1 GLU 23 HG3 -0.01 0.19 0.16 -0.04 2.34 2.64 2qbdS1 SER 24 H -0.01 0.67 0.09 -0.55 8.46 8.66 2qbdS1 SER 24 HA -0.01 -0.07 0.48 -0.75 4.49 4.14 2qbdS1 SER 24 HB2 -0.01 -0.13 0.18 -0.04 3.95 3.95 2qbdS1 SER 24 HB3 -0.01 -0.11 0.16 -0.04 3.93 3.92 2qbdS1 GLY 25 H -0.01 0.08 -1.12 -0.55 8.43 6.83 2qbdS1 GLY 25 HA2 0.00 -0.01 0.27 -0.51 4.01 3.75 2qbdS1 GLY 25 HA3 -0.00 -0.03 0.49 -0.51 4.01 3.97 2qbdS1 ASP 26 H 0.00 -0.01 0.15 -0.55 8.40 8.00 2qbdS1 ASP 26 HA -0.02 0.08 0.49 -0.75 4.63 4.43 2qbdS1 ASP 26 HB2 0.01 -0.05 0.03 -0.04 2.71 2.66 2qbdS1 ASP 26 HB3 -0.00 0.00 0.17 -0.04 2.70 2.83 2qbdS1 LYS 27 H -0.04 0.21 0.18 -0.55 8.42 8.21 2qbdS1 LYS 27 HA -0.02 0.00 0.35 -0.75 4.32 3.89 2qbdS1 LYS 27 HB2 -0.02 -0.23 0.23 -0.04 1.87 1.81 2qbdS1 LYS 27 HB3 -0.02 0.34 0.03 -0.04 1.79 2.09 2qbdS1 LYS 27 HG2 -0.03 -0.01 -0.19 -0.04 1.46 1.18 2qbdS1 LYS 27 HG3 -0.04 -0.01 0.00 -0.04 1.46 1.38 2qbdS1 LYS 27 HD2 -0.02 -0.07 -0.06 -0.04 1.69 1.49 2qbdS1 LYS 27 HD3 -0.02 -0.09 -0.04 -0.04 1.68 1.50 2qbdS1 LYS 27 HE2 -0.02 0.11 -0.14 -0.04 2.99 2.90 2qbdS1 LYS 27 HE3 -0.02 -0.12 -0.11 -0.04 2.99 2.70 2qbdS1 LYS 28 H -0.04 0.07 0.14 -0.55 8.42 8.04 2qbdS1 LYS 28 HA -0.05 0.02 0.40 -0.75 4.32 3.93 2qbdS1 LYS 28 HB2 -0.06 -0.01 0.12 -0.04 1.87 1.88 2qbdS1 LYS 28 HB3 -0.04 -0.05 0.14 -0.04 1.79 1.80 2qbdS1 LYS 28 HG2 -0.05 0.22 -0.13 -0.04 1.46 1.45 2qbdS1 LYS 28 HG3 -0.05 -0.06 -0.01 -0.04 1.46 1.30 2qbdS1 LYS 28 HD2 -0.03 -0.10 0.15 -0.04 1.69 1.67 2qbdS1 LYS 28 HD3 -0.03 0.03 0.02 -0.04 1.68 1.66 2qbdS1 LYS 28 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.92 2qbdS1 LYS 28 HE3 -0.03 -0.02 0.05 -0.04 2.99 2.96 2qbdS1 PRO 29 HA -0.12 0.25 0.26 -0.51 4.44 4.32 2qbdS1 PRO 29 HB2 -0.13 -0.11 -0.15 -0.04 2.28 1.85 2qbdS1 PRO 29 HB3 -0.11 0.03 -0.10 -0.04 2.02 1.80 2qbdS1 PRO 29 HG2 -0.12 -0.01 -0.14 -0.04 2.03 1.72 2qbdS1 PRO 29 HG3 -0.09 0.03 -0.05 -0.04 2.03 1.88 2qbdS1 PRO 29 HD2 -0.07 0.04 0.17 -0.04 3.68 3.78 2qbdS1 PRO 29 HD3 -0.08 0.13 0.13 -0.04 3.65 3.80 2qbdS1 LEU 30 H -0.12 -0.08 0.09 -0.55 8.37 7.71 2qbdS1 LEU 30 HA -0.09 0.21 0.92 -0.75 4.35 4.63 2qbdS1 LEU 30 HB2 -0.09 -0.22 0.24 -0.04 1.64 1.53 2qbdS1 LEU 30 HB3 -0.07 -0.06 -0.06 -0.04 1.64 1.41 2qbdS1 LEU 30 HG -0.09 0.46 -0.18 -0.04 1.64 1.79 2qbdS1 LEU 30 HD13 -0.07 -0.04 -0.13 -0.04 0.93 0.65 2qbdS1 LEU 30 HD23 -0.05 0.02 -0.08 -0.04 0.89 0.73 2qbdS1 ARG 31 H -0.14 0.23 0.04 -0.55 8.46 8.04 2qbdS1 ARG 31 HA -0.43 0.20 0.69 -0.75 4.34 4.05 2qbdS1 ARG 31 HB2 -0.18 0.02 0.13 -0.04 1.90 1.83 2qbdS1 ARG 31 HB3 -0.17 -0.02 0.11 -0.04 1.80 1.68 2qbdS1 ARG 31 HG2 -0.28 0.01 -0.01 -0.04 1.67 1.35 2qbdS1 ARG 31 HG3 -1.07 0.00 -0.01 -0.04 1.67 0.56 2qbdS1 ARG 31 HD2 -0.78 0.06 -0.10 -0.04 3.22 2.36 2qbdS1 ARG 31 HD3 -0.34 0.00 -0.13 -0.04 3.22 2.71 2qbdS1 THR 32 H -0.26 0.54 0.26 -0.55 8.28 8.27 2qbdS1 THR 32 HA -0.05 0.14 0.78 -0.75 4.39 4.50 2qbdS1 THR 32 HB 0.07 -0.23 -0.01 -0.04 4.32 4.11 2qbdS1 THR 32 HG23 0.03 -0.01 -0.35 -0.04 1.22 0.86 2qbdS1 TRP 33 H 0.50 0.09 0.17 -0.55 7.97 8.18 2qbdS1 TRP 33 HA 0.06 0.27 0.89 -0.75 4.62 5.09 2qbdS1 TRP 33 HB2 -0.03 -0.02 0.04 -0.04 3.23 3.18 2qbdS1 TRP 33 HB3 -0.01 0.07 0.10 -0.04 3.23 3.35 2qbdS1 TRP 33 HD1 -0.50 0.06 -0.11 -0.04 7.22 6.63 2qbdS1 TRP 33 HE1 -0.77 0.04 -0.14 -0.04 10.20 9.29 2qbdS1 TRP 33 HE3 -0.04 -0.11 0.01 -0.04 7.59 7.41 2qbdS1 TRP 33 HZ2 0.04 0.03 -0.09 -0.04 7.44 7.39 2qbdS1 TRP 33 HZ3 -0.02 0.08 -0.07 -0.04 7.13 7.08 2qbdS1 TRP 33 HH2 0.04 0.03 -0.08 -0.04 7.19 7.14 2qbdS1 SER 34 H 0.24 -0.01 0.03 -0.55 8.46 8.18 2qbdS1 SER 34 HA 0.19 0.16 0.48 -0.75 4.49 4.57 2qbdS1 SER 34 HB2 0.07 -0.01 0.24 -0.04 3.95 4.20 2qbdS1 SER 34 HB3 0.27 0.02 0.15 -0.04 3.93 4.32 2qbdS1 ARG 35 H 0.14 0.79 -0.49 -0.55 8.46 8.36 2qbdS1 ARG 35 HA 0.08 0.03 0.27 -0.75 4.34 3.96 2qbdS1 ARG 35 HB2 0.09 -0.11 0.04 -0.04 1.90 1.87 2qbdS1 ARG 35 HB3 0.08 0.13 -0.02 -0.04 1.80 1.94 2qbdS1 ARG 35 HG2 0.15 0.22 0.15 -0.04 1.67 2.15 2qbdS1 ARG 35 HG3 0.12 -0.15 0.08 -0.04 1.67 1.68 2qbdS1 ARG 35 HD2 0.10 -0.00 0.05 -0.04 3.22 3.33 2qbdS1 ARG 35 HD3 0.08 -0.08 -0.00 -0.04 3.22 3.18 2qbdS1 ARG 36 H 0.12 0.06 -0.40 -0.55 8.46 7.69 2qbdS1 ARG 36 HA 0.11 0.10 0.41 -0.75 4.34 4.22 2qbdS1 ARG 36 HB2 0.18 0.06 0.10 -0.04 1.90 2.21 2qbdS1 ARG 36 HB3 0.13 0.02 0.06 -0.04 1.80 1.97 2qbdS1 ARG 36 HG2 0.15 -0.15 -0.03 -0.04 1.67 1.60 2qbdS1 ARG 36 HG3 0.22 0.00 -0.18 -0.04 1.67 1.67 2qbdS1 ARG 36 HD2 0.19 -0.04 -0.03 -0.04 3.22 3.30 2qbdS1 ARG 36 HD3 0.16 0.05 -0.01 -0.04 3.22 3.38 2qbdS1 SER 37 H 0.07 0.36 -0.57 -0.55 8.46 7.77 2qbdS1 SER 37 HA -0.07 0.22 0.76 -0.75 4.49 4.65 2qbdS1 SER 37 HB2 -0.00 0.09 0.16 -0.04 3.95 4.16 2qbdS1 SER 37 HB3 -0.08 0.06 0.17 -0.04 3.93 4.04 2qbdS1 THR 38 H 0.10 0.36 0.28 -0.55 8.28 8.47 2qbdS1 THR 38 HA 0.13 0.40 0.77 -0.75 4.39 4.94 2qbdS1 THR 38 HB 0.28 -0.15 -0.08 -0.04 4.32 4.33 2qbdS1 THR 38 HG23 -0.04 0.07 -0.04 -0.04 1.22 1.18 2qbdS1 ILE 39 H 0.09 0.69 0.28 -0.55 8.25 8.75 2qbdS1 ILE 39 HA 0.16 -0.01 0.72 -0.75 4.18 4.29 2qbdS1 ILE 39 HB -0.02 -0.07 0.10 -0.04 1.89 1.86 2qbdS1 ILE 39 HG12 0.06 -0.09 -0.31 -0.04 1.49 1.10 2qbdS1 ILE 39 HG13 0.12 0.42 -0.16 -0.04 1.21 1.55 2qbdS1 ILE 39 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.77 2qbdS1 ILE 39 HD13 0.08 -0.08 -0.41 -0.04 0.88 0.43 2qbdS1 PHE 40 H 0.33 0.09 0.14 -0.55 8.34 8.34 2qbdS1 PHE 40 HA -0.01 0.26 0.82 -0.75 4.62 4.94 2qbdS1 PHE 40 HB2 -0.02 -0.05 0.04 -0.04 3.15 3.07 2qbdS1 PHE 40 HB3 -0.02 -0.04 0.08 -0.04 3.06 3.03 2qbdS1 PHE 40 HD2 -0.02 -0.01 -0.26 -0.04 7.28 6.96 2qbdS1 PHE 40 HE2 -0.02 0.01 -0.19 -0.04 7.38 7.14 2qbdS1 PHE 40 HZ -0.00 0.12 -0.25 -0.04 7.32 7.14 2qbdS1 PRO 41 HA 0.02 0.14 0.41 -0.51 4.44 4.50 2qbdS1 PRO 41 HB2 0.02 0.07 0.00 -0.04 2.28 2.33 2qbdS1 PRO 41 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 2qbdS1 PRO 41 HG2 0.08 0.02 0.04 -0.04 2.03 2.12 2qbdS1 PRO 41 HG3 0.03 0.07 0.05 -0.04 2.03 2.13 2qbdS1 PRO 41 HD2 0.15 0.08 0.20 -0.04 3.68 4.07 2qbdS1 PRO 41 HD3 -0.05 0.18 0.15 -0.04 3.65 3.90 2qbdS1 ASN 42 H 0.12 0.06 -0.31 -0.55 8.53 7.86 2qbdS1 ASN 42 HA 0.03 0.16 0.42 -0.75 4.76 4.62 2qbdS1 ASN 42 HB2 0.01 0.07 0.03 -0.04 2.88 2.95 2qbdS1 ASN 42 HB3 0.04 -0.04 0.03 -0.04 2.79 2.79 2qbdS1 ASN 42 HD21 -0.07 -0.05 -0.21 -0.04 7.03 6.65 2qbdS1 ASN 42 HD22 -0.03 0.06 -0.21 -0.04 7.74 7.51 2qbdS1 MET 43 H 0.06 0.21 -0.41 -0.55 8.47 7.79 2qbdS1 MET 43 HA -0.01 0.13 0.46 -0.75 4.52 4.35 2qbdS1 MET 43 HB2 0.02 0.15 0.02 -0.04 2.15 2.31 2qbdS1 MET 43 HB3 -0.02 -0.05 0.05 -0.04 2.03 1.97 2qbdS1 MET 43 HG2 -0.03 0.01 -0.06 -0.04 2.63 2.52 2qbdS1 MET 43 HG3 0.03 -0.11 -0.06 -0.04 2.56 2.37 2qbdS1 MET 43 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.00 2qbdS1 ILE 44 H 0.03 0.17 -0.60 -0.55 8.25 7.30 2qbdS1 ILE 44 HA 0.03 0.04 0.32 -0.75 4.18 3.81 2qbdS1 ILE 44 HB 0.02 0.01 0.10 -0.04 1.89 1.98 2qbdS1 ILE 44 HG12 0.01 -0.08 -0.05 -0.04 1.49 1.32 2qbdS1 ILE 44 HG13 0.03 0.16 0.05 -0.04 1.21 1.41 2qbdS1 ILE 44 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 2qbdS1 ILE 44 HD13 -0.01 -0.07 -0.33 -0.04 0.88 0.43 2qbdS1 GLY 45 H 0.16 0.52 0.29 -0.55 8.43 8.85 2qbdS1 GLY 45 HA2 0.56 -0.06 0.33 -0.51 4.01 4.33 2qbdS1 GLY 45 HA3 0.19 0.02 0.41 -0.51 4.01 4.11 2qbdS1 LEU 46 H 0.03 0.27 -0.08 -0.55 8.37 8.04 2qbdS1 LEU 46 HA -0.06 0.15 0.78 -0.75 4.35 4.47 2qbdS1 LEU 46 HB2 -0.05 0.30 0.12 -0.04 1.64 1.97 2qbdS1 LEU 46 HB3 -0.09 -0.08 -0.10 -0.04 1.64 1.33 2qbdS1 LEU 46 HG -0.03 -0.12 -0.02 -0.04 1.64 1.42 2qbdS1 LEU 46 HD13 -0.04 0.00 -0.07 -0.04 0.93 0.79 2qbdS1 LEU 46 HD23 0.01 -0.05 -0.42 -0.04 0.89 0.39 2qbdS1 THR 47 H -0.15 0.21 0.10 -0.55 8.28 7.89 2qbdS1 THR 47 HA -0.41 0.17 0.78 -0.75 4.39 4.18 2qbdS1 THR 47 HB -0.14 0.13 -0.14 -0.04 4.32 4.13 2qbdS1 THR 47 HG23 -0.18 -0.03 -0.05 -0.04 1.22 0.91 2qbdS1 ILE 48 H -0.22 0.49 0.31 -0.55 8.25 8.28 2qbdS1 ILE 48 HA -0.11 0.07 1.06 -0.75 4.18 4.45 2qbdS1 ILE 48 HB -0.11 0.02 0.03 -0.04 1.89 1.78 2qbdS1 ILE 48 HG12 -0.09 0.04 -0.31 -0.04 1.49 1.08 2qbdS1 ILE 48 HG13 -0.14 0.12 -0.37 -0.04 1.21 0.78 2qbdS1 ILE 48 HG23 -0.07 -0.01 -0.10 -0.04 0.93 0.71 2qbdS1 ILE 48 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 2qbdS1 ALA 49 H -0.11 0.58 0.27 -0.55 8.40 8.60 2qbdS1 ALA 49 HA -0.05 0.42 0.71 -0.75 4.34 4.67 2qbdS1 ALA 49 HB3 -0.12 -0.02 -0.12 -0.04 1.41 1.11 2qbdS1 VAL 50 H -0.03 0.58 0.10 -0.55 8.24 8.34 2qbdS1 VAL 50 HA -0.07 0.08 0.65 -0.75 4.13 4.04 2qbdS1 VAL 50 HB 0.01 0.09 0.03 -0.04 2.12 2.21 2qbdS1 VAL 50 HG13 0.02 0.04 -0.23 -0.04 0.97 0.75 2qbdS1 VAL 50 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 2qbdS1 HIS 51 H -0.26 0.35 0.33 -0.55 8.41 8.29 2qbdS1 HIS 51 HA -0.31 0.19 0.47 -0.75 4.63 4.22 2qbdS1 HIS 51 HB2 -1.56 -0.06 -0.14 -0.04 3.26 1.46 2qbdS1 HIS 51 HB3 -0.93 0.01 0.06 -0.04 3.20 2.29 2qbdS1 HIS 51 HD2 -0.14 -0.04 -0.44 -0.04 6.97 6.30 2qbdS1 HIS 51 HE1 0.14 0.09 -0.32 -0.04 7.75 7.62 2qbdS1 ASN 52 H -0.71 0.19 0.23 -0.55 8.53 7.70 2qbdS1 ASN 52 HA -0.17 0.22 0.93 -0.75 4.76 4.98 2qbdS1 ASN 52 HB2 -0.10 0.06 -0.09 -0.04 2.88 2.71 2qbdS1 ASN 52 HB3 -0.13 0.07 -0.11 -0.04 2.79 2.58 2qbdS1 ASN 52 HD21 -0.06 -0.12 0.04 -0.04 7.03 6.84 2qbdS1 ASN 52 HD22 -0.06 0.24 0.09 -0.04 7.74 7.97 2qbdS1 GLY 53 H -0.60 -0.21 0.25 -0.55 8.43 7.32 2qbdS1 GLY 53 HA2 0.07 0.10 0.44 -0.51 4.01 4.11 2qbdS1 GLY 53 HA3 -0.05 0.11 0.34 -0.51 4.01 3.91 2qbdS1 ARG 54 H -0.15 -0.08 0.27 -0.55 8.46 7.95 2qbdS1 ARG 54 HA 0.08 0.22 0.89 -0.75 4.34 4.78 2qbdS1 ARG 54 HB2 -0.00 -0.02 0.15 -0.04 1.90 1.99 2qbdS1 ARG 54 HB3 0.03 0.03 0.06 -0.04 1.80 1.88 2qbdS1 ARG 54 HG2 0.02 0.03 -0.01 -0.04 1.67 1.66 2qbdS1 ARG 54 HG3 -0.01 -0.07 -0.06 -0.04 1.67 1.48 2qbdS1 ARG 54 HD2 -0.02 0.05 0.03 -0.04 3.22 3.24 2qbdS1 ARG 54 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 2qbdS1 GLN 55 H -0.07 0.08 0.27 -0.55 8.47 8.20 2qbdS1 GLN 55 HA 0.19 0.14 0.55 -0.75 4.36 4.48 2qbdS1 GLN 55 HB2 0.05 -0.00 -0.04 -0.04 2.15 2.11 2qbdS1 GLN 55 HB3 0.12 0.01 0.15 -0.04 2.02 2.26 2qbdS1 GLN 55 HG2 0.09 0.17 -0.37 -0.04 2.40 2.26 2qbdS1 GLN 55 HG3 0.07 -0.01 -0.05 -0.04 2.39 2.37 2qbdS1 GLN 55 HE21 0.18 -0.08 0.06 -0.04 6.97 7.10 2qbdS1 GLN 55 HE22 0.15 0.38 0.23 -0.04 7.69 8.41 2qbdS1 HIS 56 H 0.33 0.11 0.09 -0.55 8.41 8.40 2qbdS1 HIS 56 HA -0.07 0.11 0.13 -0.75 4.63 4.04 2qbdS1 HIS 56 HB2 -0.09 -0.03 -0.11 -0.04 3.26 2.99 2qbdS1 HIS 56 HB3 -0.15 0.12 -0.42 -0.04 3.20 2.71 2qbdS1 HIS 56 HD2 -0.56 0.20 0.26 -0.04 6.97 6.82 2qbdS1 HIS 56 HE1 0.04 0.03 -0.05 -0.04 7.75 7.73 2qbdS1 VAL 57 H 0.01 0.33 -0.15 -0.55 8.24 7.88 2qbdS1 VAL 57 HA 0.01 0.16 0.90 -0.75 4.13 4.45 2qbdS1 VAL 57 HB 0.01 0.04 0.11 -0.04 2.12 2.24 2qbdS1 VAL 57 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.75 2qbdS1 VAL 57 HG23 0.01 0.11 0.02 -0.04 0.95 1.06 2qbdS1 PRO 58 HA -0.06 0.28 0.73 -0.51 4.44 4.88 2qbdS1 PRO 58 HB2 -0.03 0.03 0.02 -0.04 2.28 2.26 2qbdS1 PRO 58 HB3 -0.04 -0.02 0.10 -0.04 2.02 2.02 2qbdS1 PRO 58 HG2 0.01 0.04 0.12 -0.04 2.03 2.17 2qbdS1 PRO 58 HG3 0.00 0.01 0.08 -0.04 2.03 2.09 2qbdS1 PRO 58 HD2 0.01 0.11 0.27 -0.04 3.68 4.02 2qbdS1 PRO 58 HD3 -0.00 0.11 0.15 -0.04 3.65 3.87 2qbdS1 VAL 59 H -0.12 0.33 0.43 -0.55 8.24 8.33 2qbdS1 VAL 59 HA -0.00 0.11 0.67 -0.75 4.13 4.16 2qbdS1 VAL 59 HB -0.15 -0.07 -0.07 -0.04 2.12 1.78 2qbdS1 VAL 59 HG13 0.02 0.06 -0.02 -0.04 0.97 0.98 2qbdS1 VAL 59 HG23 -0.08 -0.01 -0.09 -0.04 0.95 0.73 2qbdS1 PHE 60 H 0.05 0.21 0.08 -0.55 8.34 8.13 2qbdS1 PHE 60 HA -0.06 0.37 1.00 -0.75 4.62 5.17 2qbdS1 PHE 60 HB2 -0.03 -0.04 0.02 -0.04 3.15 3.05 2qbdS1 PHE 60 HB3 -0.04 -0.04 0.04 -0.04 3.06 2.97 2qbdS1 PHE 60 HD2 -0.03 -0.07 -0.05 -0.04 7.28 7.09 2qbdS1 PHE 60 HE2 -0.02 0.07 -0.05 -0.04 7.38 7.34 2qbdS1 PHE 60 HZ -0.02 0.00 -0.05 -0.04 7.32 7.21 2qbdS1 VAL 61 H 0.01 0.28 0.09 -0.55 8.24 8.06 2qbdS1 VAL 61 HA -0.12 0.06 0.39 -0.75 4.13 3.71 2qbdS1 VAL 61 HB 0.02 -0.04 -0.17 -0.04 2.12 1.89 2qbdS1 VAL 61 HG13 -0.03 0.06 -0.22 -0.04 0.97 0.74 2qbdS1 VAL 61 HG23 -0.07 -0.02 -0.07 -0.04 0.95 0.74 2qbdS1 THR 62 H -0.07 0.15 0.30 -0.55 8.28 8.12 2qbdS1 THR 62 HA -0.01 0.16 0.86 -0.75 4.39 4.64 2qbdS1 THR 62 HB -0.00 -0.06 -0.02 -0.04 4.32 4.20 2qbdS1 THR 62 HG23 -0.02 -0.03 0.07 -0.04 1.22 1.19 2qbdS1 ASP 63 H -0.02 0.16 0.11 -0.55 8.40 8.10 2qbdS1 ASP 63 HA -0.02 0.11 0.30 -0.75 4.63 4.26 2qbdS1 ASP 63 HB2 -0.02 0.06 0.15 -0.04 2.71 2.86 2qbdS1 ASP 63 HB3 -0.02 -0.13 0.18 -0.04 2.70 2.69 2qbdS1 GLU 64 H -0.02 0.11 -0.04 -0.55 8.60 8.10 2qbdS1 GLU 64 HA -0.04 0.05 0.32 -0.75 4.29 3.87 2qbdS1 GLU 64 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 2qbdS1 GLU 64 HB3 0.00 0.01 0.10 -0.04 1.99 2.07 2qbdS1 GLU 64 HG2 0.02 0.04 0.00 -0.04 2.34 2.36 2qbdS1 GLU 64 HG3 -0.00 -0.06 0.06 -0.04 2.34 2.31 2qbdS1 MET 65 H -0.06 0.46 -1.51 -0.55 8.47 6.82 2qbdS1 MET 65 HA -0.18 0.10 0.83 -0.75 4.52 4.51 2qbdS1 MET 65 HB2 0.03 -0.01 -0.07 -0.04 2.15 2.06 2qbdS1 MET 65 HB3 -0.08 -0.13 0.25 -0.04 2.03 2.03 2qbdS1 MET 65 HG2 -0.26 0.03 -0.09 -0.04 2.63 2.27 2qbdS1 MET 65 HG3 -0.45 0.03 -0.07 -0.04 2.56 2.03 2qbdS1 MET 65 HE3 -0.04 -0.02 0.04 -0.04 2.10 2.05 2qbdS1 VAL 66 H -0.28 0.05 -0.10 -0.55 8.24 7.37 2qbdS1 VAL 66 HA -0.07 0.10 0.69 -0.75 4.13 4.10 2qbdS1 VAL 66 HB -0.12 0.05 -0.03 -0.04 2.12 1.98 2qbdS1 VAL 66 HG13 -0.04 0.01 -0.41 -0.04 0.97 0.49 2qbdS1 VAL 66 HG23 -0.09 0.00 -0.02 -0.04 0.95 0.80 2qbdS1 GLY 67 H -0.11 0.11 0.12 -0.55 8.43 8.01 2qbdS1 GLY 67 HA2 -0.05 0.09 0.37 -0.51 4.01 3.91 2qbdS1 GLY 67 HA3 0.03 -0.01 0.38 -0.51 4.01 3.90 2qbdS1 HIS 68 H 0.07 -0.02 -1.25 -0.55 8.41 6.66 2qbdS1 HIS 68 HA 0.07 0.22 0.79 -0.75 4.63 4.96 2qbdS1 HIS 68 HB2 0.31 0.00 -0.14 -0.04 3.26 3.39 2qbdS1 HIS 68 HB3 0.19 -0.07 0.11 -0.04 3.20 3.39 2qbdS1 HIS 68 HD2 0.05 0.02 -0.61 -0.04 6.97 6.39 2qbdS1 HIS 68 HE1 0.06 0.01 0.00 -0.04 7.75 7.77 2qbdS1 LYS 69 H 0.24 0.15 0.13 -0.55 8.42 8.39 2qbdS1 LYS 69 HA 0.15 0.44 0.97 -0.75 4.32 5.13 2qbdS1 LYS 69 HB2 0.11 -0.17 0.08 -0.04 1.87 1.85 2qbdS1 LYS 69 HB3 0.12 0.19 0.07 -0.04 1.79 2.13 2qbdS1 LYS 69 HG2 0.11 -0.08 -0.27 -0.04 1.46 1.18 2qbdS1 LYS 69 HG3 0.10 0.00 -0.08 -0.04 1.46 1.44 2qbdS1 LYS 69 HD2 0.13 0.11 -0.78 -0.04 1.69 1.11 2qbdS1 LYS 69 HD3 0.13 0.05 -0.52 -0.04 1.68 1.30 2qbdS1 LYS 69 HE2 0.17 -0.07 -0.02 -0.04 2.99 3.03 2qbdS1 LYS 69 HE3 0.12 0.00 -0.11 -0.04 2.99 2.96 2qbdS1 LEU 70 H 0.12 0.49 0.17 -0.55 8.37 8.60 2qbdS1 LEU 70 HA 0.15 0.02 0.28 -0.75 4.35 4.04 2qbdS1 LEU 70 HB2 0.07 0.08 0.14 -0.04 1.64 1.89 2qbdS1 LEU 70 HB3 0.06 -0.04 -0.10 -0.04 1.64 1.52 2qbdS1 LEU 70 HG -0.02 0.01 -0.06 -0.04 1.64 1.53 2qbdS1 LEU 70 HD13 -0.00 0.02 -0.13 -0.04 0.93 0.78 2qbdS1 LEU 70 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.69 2qbdS1 GLY 71 H 0.12 0.68 -0.17 -0.55 8.43 8.52 2qbdS1 GLY 71 HA2 0.08 0.07 0.32 -0.51 4.01 3.97 2qbdS1 GLY 71 HA3 0.08 0.01 0.18 -0.51 4.01 3.78 2qbdS1 GLU 72 H 0.12 0.39 -0.23 -0.55 8.60 8.34 2qbdS1 GLU 72 HA -0.03 0.07 0.44 -0.75 4.29 4.01 2qbdS1 GLU 72 HB2 -0.19 -0.02 0.15 -0.04 2.09 1.99 2qbdS1 GLU 72 HB3 -0.05 -0.03 0.10 -0.04 1.99 1.96 2qbdS1 GLU 72 HG2 0.16 0.44 0.16 -0.04 2.34 3.06 2qbdS1 GLU 72 HG3 -0.27 0.01 -0.19 -0.04 2.34 1.86 2qbdS1 PHE 73 H 0.24 0.49 -0.65 -0.55 8.34 7.87 2qbdS1 PHE 73 HA 0.03 0.13 0.81 -0.75 4.62 4.84 2qbdS1 PHE 73 HB2 0.03 0.18 0.07 -0.04 3.15 3.39 2qbdS1 PHE 73 HB3 0.03 -0.03 0.17 -0.04 3.06 3.19 2qbdS1 PHE 73 HD2 0.06 0.08 -0.08 -0.04 7.28 7.30 2qbdS1 PHE 73 HE2 0.14 -0.06 -0.11 -0.04 7.38 7.31 2qbdS1 PHE 73 HZ 0.12 -0.04 -0.07 -0.04 7.32 7.29 2qbdS1 ALA 74 H 0.05 0.35 -0.31 -0.55 8.40 7.94 2qbdS1 ALA 74 HA 0.04 0.15 0.70 -0.75 4.34 4.48 2qbdS1 ALA 74 HB3 0.02 0.01 -0.09 -0.04 1.41 1.30 2qbdS1 PRO 75 HA -0.00 -0.03 0.45 -0.51 4.44 4.35 2qbdS1 PRO 75 HB2 0.01 0.09 -0.03 -0.04 2.28 2.31 2qbdS1 PRO 75 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2qbdS1 PRO 75 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 2qbdS1 PRO 75 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 2qbdS1 PRO 75 HD2 0.02 0.14 0.14 -0.04 3.68 3.93 2qbdS1 PRO 75 HD3 0.02 0.13 0.01 -0.04 3.65 3.76 2qbdS1 THR 76 H -0.01 0.08 0.24 -0.55 8.28 8.04 2qbdS1 THR 76 HA -0.03 0.09 0.47 -0.75 4.39 4.16 2qbdS1 THR 76 HB -0.00 -0.01 0.01 -0.04 4.32 4.27 2qbdS1 THR 76 HG23 0.00 0.05 0.10 -0.04 1.22 1.33 2qbdS1 ARG 77 H 0.00 0.05 0.03 -0.55 8.46 7.98 2qbdS1 ARG 77 HA 0.01 0.14 0.80 -0.75 4.34 4.54 2qbdS1 ARG 77 HB2 0.00 0.06 -0.10 -0.04 1.90 1.82 2qbdS1 ARG 77 HB3 -0.00 0.01 0.01 -0.04 1.80 1.78 2qbdS1 ARG 77 HG2 -0.01 -0.06 0.09 -0.04 1.67 1.65 2qbdS1 ARG 77 HG3 0.00 0.00 0.04 -0.04 1.67 1.68 2qbdS1 ARG 77 HD2 -0.04 0.00 -0.02 -0.04 3.22 3.12 2qbdS1 ARG 77 HD3 -0.05 0.02 -0.07 -0.04 3.22 3.08 2qbdS1 THR 78 H 0.03 0.15 0.12 -0.55 8.28 8.03 2qbdS1 THR 78 HA 0.05 0.14 0.61 -0.75 4.39 4.44 2qbdS1 THR 78 HB 0.03 -0.03 0.11 -0.04 4.32 4.39 2qbdS1 THR 78 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.06 2qbdS1 TYR 79 H 0.12 0.28 0.13 -0.55 8.29 8.27 2qbdS1 TYR 79 HA -0.00 0.11 0.91 -0.75 4.56 4.82 2qbdS1 TYR 79 HB2 -0.00 0.02 -0.17 -0.04 3.06 2.86 2qbdS1 TYR 79 HB3 -0.01 0.04 0.08 -0.04 2.98 3.05 2qbdS1 TYR 79 HD2 -0.00 -0.03 0.01 -0.04 7.15 7.09 2qbdS1 TYR 79 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 2qbdS1 ARG 80 H 0.07 0.15 0.01 -0.55 8.46 8.15 2qbdS1 ARG 80 HA -0.10 0.05 0.17 -0.75 4.34 3.71 2qbdS1 ARG 80 HB2 -0.73 0.10 -0.31 -0.04 1.90 0.92 2qbdS1 ARG 80 HB3 -0.26 0.03 0.07 -0.04 1.80 1.59 2qbdS1 ARG 80 HG2 -0.21 -0.02 0.01 -0.04 1.67 1.41 2qbdS1 ARG 80 HG3 -0.63 0.02 -0.06 -0.04 1.67 0.96 2qbdS1 ARG 80 HD2 -0.12 0.00 -0.00 -0.04 3.22 3.06 2qbdS1 ARG 80 HD3 -0.14 0.02 0.02 -0.04 3.22 3.08