============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 7 0.840 117.420 -23.790 -75.208 -99.200 -91.000 HIS 13 0.900 118.525 -15.970 -64.811 -99.200 -91.000 HIS 23 0.900 119.964 -18.071 -46.739 -99.200 -91.000 HIS 40 0.900 124.752 -20.443 -44.710 -99.200 -91.000 TYR 45 0.840 139.088 -16.107 -33.793 -99.200 -91.000 TYR 46 0.840 141.958 -13.308 -35.051 -99.200 -91.000 HIS 49 0.900 129.324 -10.911 -35.510 -99.200 -91.000 TRP 71 1.040 141.958 -28.134 -36.976 -99.200 -91.000 TRP6 71 1.020 144.230 -28.701 -37.291 -99.200 -91.000 TYR 100 0.840 131.894 -33.792 -27.250 -99.200 -91.000 TYR 121 0.840 111.745 -21.207 -45.343 -99.200 -91.000 HIS 148 0.900 112.380 -13.449 -89.153 -99.200 -91.000 PHE 168 1.000 117.377 -25.886 -62.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbi61 MET 1 HA -0.04 -0.11 0.20 -0.75 4.52 3.81 2qbi61 MET 1 HB2 -0.04 0.00 0.11 -0.04 2.15 2.18 2qbi61 MET 1 HB3 -0.03 -0.00 0.01 -0.04 2.03 1.96 2qbi61 MET 1 HG2 -0.02 -0.00 0.03 -0.04 2.63 2.60 2qbi61 MET 1 HG3 -0.02 -0.00 0.05 -0.04 2.56 2.54 2qbi61 MET 1 HE3 -0.01 0.00 -0.00 -0.04 2.10 2.04 2qbi61 THR 2 H -0.07 0.04 0.15 -0.55 8.28 7.85 2qbi61 THR 2 HA -0.08 0.31 0.88 -0.75 4.39 4.75 2qbi61 THR 2 HB -0.07 -0.02 0.16 -0.04 4.32 4.36 2qbi61 THR 2 HG23 -0.04 0.08 -0.14 -0.04 1.22 1.08 2qbi61 LEU 3 H -0.14 0.23 0.15 -0.55 8.37 8.06 2qbi61 LEU 3 HA -0.38 0.13 0.40 -0.75 4.35 3.74 2qbi61 LEU 3 HB2 -0.18 -0.05 0.16 -0.04 1.64 1.53 2qbi61 LEU 3 HB3 -0.49 0.06 0.01 -0.04 1.64 1.17 2qbi61 LEU 3 HG -0.13 0.04 0.04 -0.04 1.64 1.54 2qbi61 LEU 3 HD13 -0.09 0.00 0.03 -0.04 0.93 0.84 2qbi61 LEU 3 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2qbi61 LYS 4 H -0.19 0.11 -0.10 -0.55 8.42 7.69 2qbi61 LYS 4 HA 0.08 0.11 0.40 -0.75 4.32 4.15 2qbi61 LYS 4 HB2 0.02 0.03 0.10 -0.04 1.87 1.97 2qbi61 LYS 4 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.76 2qbi61 LYS 4 HG2 0.06 0.01 -0.15 -0.04 1.46 1.34 2qbi61 LYS 4 HG3 0.14 0.02 0.03 -0.04 1.46 1.61 2qbi61 LYS 4 HD2 0.04 0.00 0.00 -0.04 1.69 1.70 2qbi61 LYS 4 HD3 0.02 0.01 -0.03 -0.04 1.68 1.65 2qbi61 LYS 4 HE2 0.03 0.03 -0.01 -0.04 2.99 2.99 2qbi61 LYS 4 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 2qbi61 GLU 5 H -0.10 0.02 -0.23 -0.55 8.60 7.74 2qbi61 GLU 5 HA -0.03 0.07 0.36 -0.75 4.29 3.94 2qbi61 GLU 5 HB2 -0.07 -0.13 0.19 -0.04 2.09 2.03 2qbi61 GLU 5 HB3 -0.04 0.10 0.04 -0.04 1.99 2.05 2qbi61 GLU 5 HG2 -0.02 0.06 0.03 -0.04 2.34 2.36 2qbi61 GLU 5 HG3 -0.05 -0.13 0.07 -0.04 2.34 2.20 2qbi61 LEU 6 H -0.17 0.65 -0.12 -0.55 8.37 8.19 2qbi61 LEU 6 HA -0.07 0.02 0.38 -0.75 4.35 3.92 2qbi61 LEU 6 HB2 -0.15 0.09 0.09 -0.04 1.64 1.63 2qbi61 LEU 6 HB3 -0.22 0.09 0.10 -0.04 1.64 1.57 2qbi61 LEU 6 HG -0.06 0.00 -0.01 -0.04 1.64 1.54 2qbi61 LEU 6 HD13 -0.05 0.03 -0.08 -0.04 0.93 0.79 2qbi61 LEU 6 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.79 2qbi61 TYR 7 H -0.23 0.55 -0.16 -0.55 8.29 7.89 2qbi61 TYR 7 HA -0.03 -0.03 0.37 -0.75 4.56 4.11 2qbi61 TYR 7 HB2 -0.01 0.31 0.29 -0.04 3.06 3.61 2qbi61 TYR 7 HB3 -0.00 -0.06 0.03 -0.04 2.98 2.91 2qbi61 TYR 7 HD2 -0.01 -0.06 0.01 -0.04 7.15 7.04 2qbi61 TYR 7 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.77 2qbi61 ALA 8 H 0.08 0.56 -0.06 -0.55 8.40 8.44 2qbi61 ALA 8 HA 0.04 -0.02 0.41 -0.75 4.34 4.01 2qbi61 ALA 8 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2qbi61 GLU 9 H -0.06 0.47 -0.34 -0.55 8.60 8.12 2qbi61 GLU 9 HA -0.25 -0.02 0.48 -0.75 4.29 3.75 2qbi61 GLU 9 HB2 -0.13 -0.04 0.11 -0.04 2.09 2.00 2qbi61 GLU 9 HB3 -0.12 0.24 0.34 -0.04 1.99 2.41 2qbi61 GLU 9 HG2 -0.37 0.01 -0.27 -0.04 2.34 1.66 2qbi61 GLU 9 HG3 -0.73 -0.07 -0.01 -0.04 2.34 1.49 2qbi61 THR 10 H -0.11 0.62 0.08 -0.55 8.28 8.33 2qbi61 THR 10 HA -0.19 -0.00 0.41 -0.75 4.39 3.86 2qbi61 THR 10 HB -0.01 0.14 0.19 -0.04 4.32 4.59 2qbi61 THR 10 HG23 -0.09 -0.01 -0.14 -0.04 1.22 0.93 2qbi61 ARG 11 H -0.06 0.53 -0.11 -0.55 8.46 8.27 2qbi61 ARG 11 HA -0.16 -0.01 0.37 -0.75 4.34 3.78 2qbi61 ARG 11 HB2 0.09 0.02 0.11 -0.04 1.90 2.08 2qbi61 ARG 11 HB3 0.05 0.13 0.12 -0.04 1.80 2.06 2qbi61 ARG 11 HG2 0.33 -0.02 -0.08 -0.04 1.67 1.86 2qbi61 ARG 11 HG3 0.35 -0.03 0.04 -0.04 1.67 1.99 2qbi61 ARG 11 HD2 0.10 -0.02 -0.01 -0.04 3.22 3.24 2qbi61 ARG 11 HD3 0.08 -0.01 -0.00 -0.04 3.22 3.25 2qbi61 SER 12 H -0.10 0.53 -0.22 -0.55 8.46 8.12 2qbi61 SER 12 HA 0.03 0.00 0.46 -0.75 4.49 4.24 2qbi61 SER 12 HB2 -0.01 0.02 0.16 -0.04 3.95 4.07 2qbi61 SER 12 HB3 -0.14 0.14 0.32 -0.04 3.93 4.21 2qbi61 HIS 13 H -0.22 0.70 0.14 -0.55 8.41 8.48 2qbi61 HIS 13 HA -0.05 -0.02 0.40 -0.75 4.63 4.20 2qbi61 HIS 13 HB2 -0.10 0.07 0.14 -0.04 3.26 3.34 2qbi61 HIS 13 HB3 -0.06 -0.05 0.05 -0.04 3.20 3.10 2qbi61 HIS 13 HD2 -0.04 -0.02 -0.02 -0.04 6.97 6.85 2qbi61 HIS 13 HE1 -0.02 -0.02 0.03 -0.04 7.75 7.70 2qbi61 MET 14 H -0.24 0.63 -0.28 -0.55 8.47 8.03 2qbi61 MET 14 HA -0.17 -0.03 0.45 -0.75 4.52 4.01 2qbi61 MET 14 HB2 -1.34 0.19 0.14 -0.04 2.15 1.10 2qbi61 MET 14 HB3 -1.51 -0.08 0.03 -0.04 2.03 0.42 2qbi61 MET 14 HG2 -0.25 -0.08 0.08 -0.04 2.63 2.34 2qbi61 MET 14 HG3 -0.32 0.07 0.06 -0.04 2.56 2.33 2qbi61 MET 14 HE3 -0.09 0.01 -0.03 -0.04 2.10 1.96 2qbi61 GLN 15 H -0.05 0.54 -0.17 -0.55 8.47 8.23 2qbi61 GLN 15 HA 0.32 -0.03 0.50 -0.75 4.36 4.39 2qbi61 GLN 15 HB2 0.24 0.06 0.19 -0.04 2.15 2.60 2qbi61 GLN 15 HB3 0.10 0.16 0.28 -0.04 2.02 2.52 2qbi61 GLN 15 HG2 0.09 -0.02 0.00 -0.04 2.40 2.42 2qbi61 GLN 15 HG3 0.09 -0.04 -0.16 -0.04 2.39 2.23 2qbi61 GLN 15 HE21 0.06 -0.01 0.02 -0.04 6.97 7.01 2qbi61 GLN 15 HE22 0.09 -0.05 0.06 -0.04 7.69 7.75 2qbi61 LYS 16 H 0.04 0.53 -0.05 -0.55 8.42 8.38 2qbi61 LYS 16 HA 0.03 0.02 0.44 -0.75 4.32 4.06 2qbi61 LYS 16 HB2 0.02 0.16 0.20 -0.04 1.87 2.21 2qbi61 LYS 16 HB3 0.00 -0.03 -0.00 -0.04 1.79 1.72 2qbi61 LYS 16 HG2 0.02 -0.02 0.00 -0.04 1.46 1.42 2qbi61 LYS 16 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 2qbi61 LYS 16 HD2 0.07 0.34 -0.11 -0.04 1.69 1.95 2qbi61 LYS 16 HD3 0.07 -0.06 -0.09 -0.04 1.68 1.55 2qbi61 LYS 16 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.93 2qbi61 LYS 16 HE3 0.05 -0.13 -0.27 -0.04 2.99 2.60 2qbi61 SER 17 H 0.01 0.58 -0.03 -0.55 8.46 8.47 2qbi61 SER 17 HA 0.01 0.02 0.42 -0.75 4.49 4.18 2qbi61 SER 17 HB2 0.02 -0.01 -0.01 -0.04 3.95 3.90 2qbi61 SER 17 HB3 -0.00 -0.03 0.08 -0.04 3.93 3.94 2qbi61 LEU 18 H 0.08 0.65 -0.15 -0.55 8.37 8.40 2qbi61 LEU 18 HA 0.07 -0.01 0.43 -0.75 4.35 4.09 2qbi61 LEU 18 HB2 0.23 0.04 0.16 -0.04 1.64 2.02 2qbi61 LEU 18 HB3 0.16 0.14 0.21 -0.04 1.64 2.12 2qbi61 LEU 18 HG 0.07 -0.02 -0.17 -0.04 1.64 1.48 2qbi61 LEU 18 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.93 2qbi61 LEU 18 HD23 0.08 -0.01 0.01 -0.04 0.89 0.92 2qbi61 GLU 19 H 0.06 0.60 -0.19 -0.55 8.60 8.53 2qbi61 GLU 19 HA 0.05 -0.04 0.44 -0.75 4.29 3.98 2qbi61 GLU 19 HB2 0.03 0.19 0.23 -0.04 2.09 2.51 2qbi61 GLU 19 HB3 0.03 -0.07 0.04 -0.04 1.99 1.95 2qbi61 GLU 19 HG2 0.04 -0.08 0.05 -0.04 2.34 2.32 2qbi61 GLU 19 HG3 0.06 0.11 0.13 -0.04 2.34 2.59 2qbi61 VAL 20 H 0.03 0.49 -0.21 -0.55 8.24 8.00 2qbi61 VAL 20 HA 0.06 -0.00 0.43 -0.75 4.13 3.86 2qbi61 VAL 20 HB 0.01 0.22 0.17 -0.04 2.12 2.48 2qbi61 VAL 20 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.89 2qbi61 VAL 20 HG23 0.00 0.05 0.05 -0.04 0.95 1.01 2qbi61 LEU 21 H 0.02 0.40 -0.34 -0.55 8.37 7.89 2qbi61 LEU 21 HA -0.08 0.01 0.42 -0.75 4.35 3.95 2qbi61 LEU 21 HB2 0.02 -0.02 0.18 -0.04 1.64 1.78 2qbi61 LEU 21 HB3 0.03 0.30 0.28 -0.04 1.64 2.21 2qbi61 LEU 21 HG 0.01 -0.05 -0.21 -0.04 1.64 1.35 2qbi61 LEU 21 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.85 2qbi61 LEU 21 HD23 0.04 0.00 0.06 -0.04 0.89 0.95 2qbi61 GLU 22 H 0.03 0.46 0.01 -0.55 8.60 8.55 2qbi61 GLU 22 HA 0.02 -0.03 0.41 -0.75 4.29 3.94 2qbi61 GLU 22 HB2 0.07 0.07 0.03 -0.04 2.09 2.22 2qbi61 GLU 22 HB3 0.04 -0.06 0.09 -0.04 1.99 2.03 2qbi61 GLU 22 HG2 0.03 -0.06 0.05 -0.04 2.34 2.33 2qbi61 GLU 22 HG3 0.04 0.21 0.25 -0.04 2.34 2.81 2qbi61 HIS 23 H 0.10 0.50 -0.31 -0.55 8.41 8.15 2qbi61 HIS 23 HA 0.01 -0.02 0.37 -0.75 4.63 4.24 2qbi61 HIS 23 HB2 -0.07 -0.04 0.11 -0.04 3.26 3.23 2qbi61 HIS 23 HB3 -0.09 0.23 0.23 -0.04 3.20 3.52 2qbi61 HIS 23 HD2 -0.56 -0.03 0.03 -0.04 6.97 6.37 2qbi61 HIS 23 HE1 -0.11 -0.03 -0.02 -0.04 7.75 7.54 2qbi61 ASN 24 H -0.21 0.51 -0.11 -0.55 8.53 8.17 2qbi61 ASN 24 HA -0.53 0.04 0.44 -0.75 4.76 3.95 2qbi61 ASN 24 HB2 -0.73 0.05 0.10 -0.04 2.88 2.26 2qbi61 ASN 24 HB3 -1.51 -0.06 0.04 -0.04 2.79 1.22 2qbi61 ASN 24 HD21 -0.15 -0.06 0.01 -0.04 7.03 6.78 2qbi61 ASN 24 HD22 -0.53 -0.02 -0.03 -0.04 7.74 7.12 2qbi61 LEU 25 H -0.13 0.62 -0.05 -0.55 8.37 8.26 2qbi61 LEU 25 HA 0.04 0.03 0.37 -0.75 4.35 4.04 2qbi61 LEU 25 HB2 0.00 -0.00 0.17 -0.04 1.64 1.77 2qbi61 LEU 25 HB3 0.03 -0.06 -0.02 -0.04 1.64 1.54 2qbi61 LEU 25 HG -0.02 0.24 -0.02 -0.04 1.64 1.79 2qbi61 LEU 25 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.72 2qbi61 LEU 25 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 2qbi61 ALA 26 H 0.01 0.67 0.03 -0.55 8.40 8.57 2qbi61 ALA 26 HA 0.03 -0.06 0.34 -0.75 4.34 3.90 2qbi61 ALA 26 HB3 0.09 0.01 0.01 -0.04 1.41 1.47 2qbi61 GLY 27 H -0.05 0.25 -0.67 -0.55 8.43 7.42 2qbi61 GLY 27 HA2 0.03 0.06 0.47 -0.51 4.01 4.05 2qbi61 GLY 27 HA3 -0.08 -0.01 0.34 -0.51 4.01 3.75 2qbi61 LEU 28 H 0.03 0.26 -0.93 -0.55 8.37 7.19 2qbi61 LEU 28 HA 0.04 0.15 1.02 -0.75 4.35 4.80 2qbi61 LEU 28 HB2 0.07 0.31 0.09 -0.04 1.64 2.07 2qbi61 LEU 28 HB3 0.05 -0.12 -0.08 -0.04 1.64 1.44 2qbi61 LEU 28 HG 0.15 0.12 -0.21 -0.04 1.64 1.66 2qbi61 LEU 28 HD13 0.17 -0.03 -0.10 -0.04 0.93 0.94 2qbi61 LEU 28 HD23 0.05 -0.01 0.04 -0.04 0.89 0.93 2qbi61 ARG 29 H 0.03 0.15 0.08 -0.55 8.46 8.17 2qbi61 ARG 29 HA 0.02 0.10 0.80 -0.75 4.34 4.51 2qbi61 ARG 29 HB2 0.01 0.04 0.24 -0.04 1.90 2.16 2qbi61 ARG 29 HB3 0.01 0.05 0.06 -0.04 1.80 1.89 2qbi61 ARG 29 HG2 0.02 0.03 -0.08 -0.04 1.67 1.59 2qbi61 ARG 29 HG3 0.02 -0.10 0.05 -0.04 1.67 1.60 2qbi61 ARG 29 HD2 0.01 -0.09 -0.15 -0.04 3.22 2.95 2qbi61 ARG 29 HD3 0.01 -0.04 0.03 -0.04 3.22 3.19 2qbi61 THR 30 H 0.02 0.19 0.03 -0.55 8.28 7.98 2qbi61 THR 30 HA 0.02 0.14 0.34 -0.75 4.39 4.13 2qbi61 THR 30 HB 0.01 -0.13 -0.33 -0.04 4.32 3.83 2qbi61 THR 30 HG23 0.02 0.06 0.04 -0.04 1.22 1.30 2qbi61 GLY 31 H 0.01 0.20 -0.51 -0.55 8.43 7.58 2qbi61 GLY 31 HA2 0.01 0.12 0.61 -0.51 4.01 4.23 2qbi61 GLY 31 HA3 0.01 0.19 0.46 -0.51 4.01 4.16 2qbi61 ARG 32 H 0.01 -0.41 -1.93 -0.55 8.46 5.58 2qbi61 ARG 32 HA 0.01 -0.09 0.13 -0.75 4.34 3.64 2qbi61 ARG 32 HB2 0.01 0.09 -0.01 -0.04 1.90 1.95 2qbi61 ARG 32 HB3 0.01 -0.03 0.02 -0.04 1.80 1.76 2qbi61 ARG 32 HG2 0.01 0.25 -0.34 -0.04 1.67 1.55 2qbi61 ARG 32 HG3 0.01 0.04 -0.73 -0.04 1.67 0.95 2qbi61 ARG 32 HD2 0.01 0.02 -0.09 -0.04 3.22 3.12 2qbi61 ARG 32 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.07 2qbi61 ALA 33 H 0.01 -0.02 -0.55 -0.55 8.40 7.29 2qbi61 ALA 33 HA 0.01 0.20 0.44 -0.75 4.34 4.23 2qbi61 ALA 33 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2qbi61 ASN 34 H 0.01 0.05 -0.66 -0.55 8.53 7.38 2qbi61 ASN 34 HA 0.01 0.27 0.96 -0.75 4.76 5.24 2qbi61 ASN 34 HB2 0.01 -0.01 0.05 -0.04 2.88 2.89 2qbi61 ASN 34 HB3 0.01 -0.13 -0.04 -0.04 2.79 2.59 2qbi61 ASN 34 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 2qbi61 ASN 34 HD22 0.01 -0.05 -0.00 -0.04 7.74 7.67 2qbi61 PRO 35 HA -0.00 0.14 0.45 -0.51 4.44 4.52 2qbi61 PRO 35 HB2 -0.01 0.21 0.03 -0.04 2.28 2.47 2qbi61 PRO 35 HB3 -0.01 -0.05 -0.18 -0.04 2.02 1.74 2qbi61 PRO 35 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.05 2qbi61 PRO 35 HG3 -0.00 0.05 0.12 -0.04 2.03 2.15 2qbi61 PRO 35 HD2 0.00 0.06 0.27 -0.04 3.68 3.97 2qbi61 PRO 35 HD3 0.00 0.27 0.17 -0.04 3.65 4.04 2qbi61 ALA 36 H 0.00 0.14 -0.04 -0.55 8.40 7.95 2qbi61 ALA 36 HA -0.03 0.04 0.39 -0.75 4.34 3.99 2qbi61 ALA 36 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2qbi61 LEU 37 H 0.01 0.06 -0.71 -0.55 8.37 7.19 2qbi61 LEU 37 HA 0.03 0.52 0.44 -0.75 4.35 4.59 2qbi61 LEU 37 HB2 0.02 -0.05 0.09 -0.04 1.64 1.65 2qbi61 LEU 37 HB3 0.01 -0.00 0.05 -0.04 1.64 1.66 2qbi61 LEU 37 HG 0.02 -0.02 -0.27 -0.04 1.64 1.32 2qbi61 LEU 37 HD13 0.03 0.10 -0.22 -0.04 0.93 0.80 2qbi61 LEU 37 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 2qbi61 LEU 38 H 0.01 0.22 -0.22 -0.55 8.37 7.83 2qbi61 LEU 38 HA 0.03 0.19 0.56 -0.75 4.35 4.37 2qbi61 LEU 38 HB2 -0.00 0.00 -0.07 -0.04 1.64 1.52 2qbi61 LEU 38 HB3 0.01 0.00 0.05 -0.04 1.64 1.66 2qbi61 LEU 38 HG 0.01 -0.03 -0.06 -0.04 1.64 1.52 2qbi61 LEU 38 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.77 2qbi61 LEU 38 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 2qbi61 LEU 39 H -0.01 0.36 -0.57 -0.55 8.37 7.60 2qbi61 LEU 39 HA -0.05 -0.03 0.32 -0.75 4.35 3.83 2qbi61 LEU 39 HB2 -0.14 -0.07 0.05 -0.04 1.64 1.44 2qbi61 LEU 39 HB3 -0.08 -0.00 0.16 -0.04 1.64 1.68 2qbi61 LEU 39 HG -0.32 -0.20 0.09 -0.04 1.64 1.17 2qbi61 LEU 39 HD13 -0.74 -0.02 -0.19 -0.04 0.93 -0.06 2qbi61 LEU 39 HD23 -0.10 0.02 0.08 -0.04 0.89 0.86 2qbi61 HIS 40 H 0.00 0.30 -0.12 -0.55 8.41 8.04 2qbi61 HIS 40 HA 0.03 0.01 0.33 -0.75 4.63 4.25 2qbi61 HIS 40 HB2 0.05 0.13 0.00 -0.04 3.26 3.40 2qbi61 HIS 40 HB3 0.05 -0.03 0.09 -0.04 3.20 3.27 2qbi61 HIS 40 HD2 0.08 0.13 -0.02 -0.04 6.97 7.12 2qbi61 HIS 40 HE1 -0.00 -0.04 -0.02 -0.04 7.75 7.65 2qbi61 LEU 41 H 0.06 0.26 -0.95 -0.55 8.37 7.19 2qbi61 LEU 41 HA 0.07 0.05 0.29 -0.75 4.35 4.01 2qbi61 LEU 41 HB2 0.03 0.46 0.14 -0.04 1.64 2.23 2qbi61 LEU 41 HB3 0.03 -0.07 0.04 -0.04 1.64 1.60 2qbi61 LEU 41 HG 0.04 0.08 -0.07 -0.04 1.64 1.64 2qbi61 LEU 41 HD13 0.05 -0.06 -0.02 -0.04 0.93 0.86 2qbi61 LEU 41 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.73 2qbi61 LYS 42 H 0.08 0.30 0.35 -0.55 8.42 8.59 2qbi61 LYS 42 HA 0.08 0.02 -0.42 -0.75 4.32 3.25 2qbi61 LYS 42 HB2 0.10 -0.10 0.02 -0.04 1.87 1.84 2qbi61 LYS 42 HB3 0.13 0.44 -0.39 -0.04 1.79 1.94 2qbi61 LYS 42 HG2 0.08 -0.06 0.02 -0.04 1.46 1.46 2qbi61 LYS 42 HG3 0.09 0.35 0.18 -0.04 1.46 2.04 2qbi61 LYS 42 HD2 0.03 -0.05 0.06 -0.04 1.69 1.68 2qbi61 LYS 42 HD3 0.04 -0.03 0.05 -0.04 1.68 1.70 2qbi61 LYS 42 HE2 0.05 -0.05 0.05 -0.04 2.99 3.00 2qbi61 LYS 42 HE3 0.06 0.10 0.09 -0.04 2.99 3.19 2qbi61 VAL 43 H 0.06 1.05 0.25 -0.55 8.24 9.05 2qbi61 VAL 43 HA 0.10 0.18 0.84 -0.75 4.13 4.50 2qbi61 VAL 43 HB -0.01 -0.07 -0.07 -0.04 2.12 1.93 2qbi61 VAL 43 HG13 -0.00 0.02 -0.21 -0.04 0.97 0.74 2qbi61 VAL 43 HG23 0.01 0.04 -0.09 -0.04 0.95 0.87 2qbi61 GLU 44 H -0.03 0.18 0.08 -0.55 8.60 8.29 2qbi61 GLU 44 HA -0.35 0.14 0.27 -0.75 4.29 3.59 2qbi61 GLU 44 HB2 -0.17 0.05 0.10 -0.04 2.09 2.04 2qbi61 GLU 44 HB3 -0.12 -0.06 -0.07 -0.04 1.99 1.70 2qbi61 GLU 44 HG2 -1.54 0.03 -0.16 -0.04 2.34 0.62 2qbi61 GLU 44 HG3 -0.23 -0.01 -0.09 -0.04 2.34 1.98 2qbi61 TYR 45 H -0.01 0.70 0.22 -0.55 8.29 8.66 2qbi61 TYR 45 HA -0.13 -0.02 0.53 -0.75 4.56 4.17 2qbi61 TYR 45 HB2 -0.11 0.16 -0.32 -0.04 3.06 2.75 2qbi61 TYR 45 HB3 -0.09 0.04 0.02 -0.04 2.98 2.90 2qbi61 TYR 45 HD2 -0.18 0.05 -0.03 -0.04 7.15 6.94 2qbi61 TYR 45 HE2 -0.25 -0.02 -0.06 -0.04 6.85 6.47 2qbi61 TYR 46 H -0.25 0.16 0.12 -0.55 8.29 7.76 2qbi61 TYR 46 HA -0.23 0.03 0.34 -0.75 4.56 3.94 2qbi61 TYR 46 HB2 -0.21 0.40 0.04 -0.04 3.06 3.25 2qbi61 TYR 46 HB3 -0.15 -0.00 0.27 -0.04 2.98 3.06 2qbi61 TYR 46 HD2 -0.23 0.03 0.01 -0.04 7.15 6.91 2qbi61 TYR 46 HE2 -0.10 0.00 -0.01 -0.04 6.85 6.70 2qbi61 GLY 47 H -0.01 0.03 -0.24 -0.55 8.43 7.66 2qbi61 GLY 47 HA2 -0.01 -0.01 0.27 -0.51 4.01 3.75 2qbi61 GLY 47 HA3 0.01 0.18 0.62 -0.51 4.01 4.31 2qbi61 ALA 48 H 0.03 0.33 -0.49 -0.55 8.40 7.72 2qbi61 ALA 48 HA 0.07 0.20 0.88 -0.75 4.34 4.73 2qbi61 ALA 48 HB3 0.07 0.03 -0.08 -0.04 1.41 1.38 2qbi61 HIS 49 H 0.24 0.16 -0.00 -0.55 8.41 8.26 2qbi61 HIS 49 HA 0.06 0.31 0.06 -0.75 4.63 4.30 2qbi61 HIS 49 HB2 0.03 -0.04 0.07 -0.04 3.26 3.28 2qbi61 HIS 49 HB3 0.04 0.14 -0.40 -0.04 3.20 2.94 2qbi61 HIS 49 HD2 0.03 -0.02 -0.04 -0.04 6.97 6.89 2qbi61 HIS 49 HE1 0.02 0.01 -0.04 -0.04 7.75 7.70 2qbi61 VAL 50 H 0.09 0.63 0.18 -0.55 8.24 8.58 2qbi61 VAL 50 HA 0.08 0.10 0.49 -0.75 4.13 4.05 2qbi61 VAL 50 HB 0.06 0.04 -0.15 -0.04 2.12 2.03 2qbi61 VAL 50 HG13 0.13 0.01 -0.08 -0.04 0.97 0.99 2qbi61 VAL 50 HG23 0.04 0.04 -0.09 -0.04 0.95 0.90 2qbi61 PRO 51 HA 0.06 0.11 -0.09 -0.51 4.44 4.01 2qbi61 PRO 51 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 2qbi61 PRO 51 HB3 0.07 0.08 0.06 -0.04 2.02 2.19 2qbi61 PRO 51 HG2 0.02 -0.09 0.11 -0.04 2.03 2.03 2qbi61 PRO 51 HG3 0.04 0.03 0.07 -0.04 2.03 2.13 2qbi61 PRO 51 HD2 0.05 0.04 0.18 -0.04 3.68 3.91 2qbi61 PRO 51 HD3 0.06 0.20 0.20 -0.04 3.65 4.07 2qbi61 LEU 52 H 0.03 1.07 0.00 -0.55 8.37 8.92 2qbi61 LEU 52 HA -0.01 -0.05 0.26 -0.75 4.35 3.79 2qbi61 LEU 52 HB2 0.01 0.30 0.21 -0.04 1.64 2.12 2qbi61 LEU 52 HB3 -0.01 0.03 0.05 -0.04 1.64 1.67 2qbi61 LEU 52 HG -0.02 -0.09 -0.07 -0.04 1.64 1.42 2qbi61 LEU 52 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.84 2qbi61 LEU 52 HD23 -0.02 -0.04 -0.32 -0.04 0.89 0.47 2qbi61 ASN 53 H -0.02 0.34 -0.17 -0.55 8.53 8.12 2qbi61 ASN 53 HA -0.02 0.14 0.44 -0.75 4.76 4.56 2qbi61 ASN 53 HB2 -0.03 -0.04 0.04 -0.04 2.88 2.81 2qbi61 ASN 53 HB3 -0.05 -0.05 0.12 -0.04 2.79 2.77 2qbi61 ASN 53 HD21 -0.09 -0.07 -0.19 -0.04 7.03 6.64 2qbi61 ASN 53 HD22 -0.09 -0.08 0.01 -0.04 7.74 7.54 2qbi61 GLN 54 H -0.01 0.62 -0.09 -0.55 8.47 8.44 2qbi61 GLN 54 HA -0.02 0.03 0.46 -0.75 4.36 4.07 2qbi61 GLN 54 HB2 0.01 0.03 -0.04 -0.04 2.15 2.11 2qbi61 GLN 54 HB3 0.00 -0.07 0.14 -0.04 2.02 2.06 2qbi61 GLN 54 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.31 2qbi61 GLN 54 HG3 -0.00 0.08 0.06 -0.04 2.39 2.49 2qbi61 GLN 54 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 2qbi61 GLN 54 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 2qbi61 ILE 55 H -0.02 0.30 -0.82 -0.55 8.25 7.16 2qbi61 ILE 55 HA -0.05 0.02 0.72 -0.75 4.18 4.12 2qbi61 ILE 55 HB -0.05 -0.02 -0.40 -0.04 1.89 1.38 2qbi61 ILE 55 HG12 -0.34 -0.04 -0.09 -0.04 1.49 0.98 2qbi61 ILE 55 HG13 -0.23 -0.13 0.08 -0.04 1.21 0.89 2qbi61 ILE 55 HG23 -0.09 0.03 -0.25 -0.04 0.93 0.58 2qbi61 ILE 55 HD13 -0.04 0.05 -0.05 -0.04 0.88 0.79 2qbi61 ALA 56 H -0.02 0.39 0.27 -0.55 8.40 8.49 2qbi61 ALA 56 HA 0.03 0.09 0.87 -0.75 4.34 4.59 2qbi61 ALA 56 HB3 -0.03 -0.04 -0.29 -0.04 1.41 1.01 2qbi61 THR 57 H 0.01 0.54 0.28 -0.55 8.28 8.56 2qbi61 THR 57 HA 0.01 0.18 1.01 -0.75 4.39 4.83 2qbi61 THR 57 HB 0.03 -0.13 0.20 -0.04 4.32 4.38 2qbi61 THR 57 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 2qbi61 VAL 58 H -0.01 0.20 0.12 -0.55 8.24 7.99 2qbi61 VAL 58 HA -0.03 0.57 1.24 -0.75 4.13 5.16 2qbi61 VAL 58 HB -0.02 -0.02 0.14 -0.04 2.12 2.18 2qbi61 VAL 58 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 2qbi61 VAL 58 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.66 2qbi61 THR 59 H -0.03 0.59 0.39 -0.55 8.28 8.69 2qbi61 THR 59 HA -0.01 0.15 0.92 -0.75 4.39 4.70 2qbi61 THR 59 HB -0.00 0.01 0.03 -0.04 4.32 4.31 2qbi61 THR 59 HG23 -0.01 0.02 -0.26 -0.04 1.22 0.93 2qbi61 ALA 60 H -0.00 0.16 0.07 -0.55 8.40 8.07 2qbi61 ALA 60 HA 0.00 0.31 1.05 -0.75 4.34 4.95 2qbi61 ALA 60 HB3 0.00 0.01 -0.03 -0.04 1.41 1.35 2qbi61 PRO 61 HA 0.01 -0.01 0.38 -0.51 4.44 4.32 2qbi61 PRO 61 HB2 0.03 -0.02 0.10 -0.04 2.28 2.35 2qbi61 PRO 61 HB3 0.03 -0.03 0.05 -0.04 2.02 2.03 2qbi61 PRO 61 HG2 0.04 0.00 -0.00 -0.04 2.03 2.03 2qbi61 PRO 61 HG3 0.02 -0.04 -0.01 -0.04 2.03 1.96 2qbi61 PRO 61 HD2 0.02 0.48 0.27 -0.04 3.68 4.42 2qbi61 PRO 61 HD3 -0.00 0.34 -0.02 -0.04 3.65 3.93 2qbi61 ASP 62 H 0.02 0.30 0.03 -0.55 8.40 8.20 2qbi61 ASP 62 HA 0.01 0.24 0.83 -0.75 4.63 4.96 2qbi61 ASP 62 HB2 0.01 -0.01 0.05 -0.04 2.71 2.73 2qbi61 ASP 62 HB3 0.01 0.05 -0.00 -0.04 2.70 2.72 2qbi61 PRO 63 HA 0.01 0.11 0.38 -0.51 4.44 4.43 2qbi61 PRO 63 HB2 0.01 0.00 0.04 -0.04 2.28 2.29 2qbi61 PRO 63 HB3 0.01 0.09 0.16 -0.04 2.02 2.23 2qbi61 PRO 63 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 2qbi61 PRO 63 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 2qbi61 PRO 63 HD2 0.01 0.07 0.19 -0.04 3.68 3.90 2qbi61 PRO 63 HD3 0.01 0.17 0.23 -0.04 3.65 4.02 2qbi61 ARG 64 H 0.01 -0.07 -0.79 -0.55 8.46 7.07 2qbi61 ARG 64 HA 0.01 0.37 1.00 -0.75 4.34 4.97 2qbi61 ARG 64 HB2 0.01 -0.08 -0.02 -0.04 1.90 1.77 2qbi61 ARG 64 HB3 0.01 0.03 0.16 -0.04 1.80 1.96 2qbi61 ARG 64 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.57 2qbi61 ARG 64 HG3 0.01 0.18 -0.15 -0.04 1.67 1.66 2qbi61 ARG 64 HD2 0.01 -0.21 -0.25 -0.04 3.22 2.73 2qbi61 ARG 64 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.09 2qbi61 THR 65 H 0.02 0.60 0.02 -0.55 8.28 8.37 2qbi61 THR 65 HA 0.03 0.16 0.81 -0.75 4.39 4.64 2qbi61 THR 65 HB 0.04 -0.13 0.03 -0.04 4.32 4.22 2qbi61 THR 65 HG23 0.10 -0.01 -0.26 -0.04 1.22 1.00 2qbi61 LEU 66 H 0.02 0.69 0.25 -0.55 8.37 8.78 2qbi61 LEU 66 HA -0.00 0.18 0.90 -0.75 4.35 4.67 2qbi61 LEU 66 HB2 0.01 0.11 0.06 -0.04 1.64 1.78 2qbi61 LEU 66 HB3 -0.01 -0.07 -0.08 -0.04 1.64 1.44 2qbi61 LEU 66 HG -0.01 -0.10 -0.21 -0.04 1.64 1.28 2qbi61 LEU 66 HD13 0.00 0.01 -0.33 -0.04 0.93 0.58 2qbi61 LEU 66 HD23 0.00 0.11 -0.10 -0.04 0.89 0.86 2qbi61 VAL 67 H -0.04 0.62 0.40 -0.55 8.24 8.68 2qbi61 VAL 67 HA -0.15 0.42 1.25 -0.75 4.13 4.89 2qbi61 VAL 67 HB -0.26 -0.09 -0.01 -0.04 2.12 1.72 2qbi61 VAL 67 HG13 -0.15 -0.01 -0.17 -0.04 0.97 0.59 2qbi61 VAL 67 HG23 -0.05 0.00 0.14 -0.04 0.95 1.00 2qbi61 VAL 68 H -0.17 0.43 0.34 -0.55 8.24 8.30 2qbi61 VAL 68 HA -0.06 0.53 1.10 -0.75 4.13 4.94 2qbi61 VAL 68 HB -0.07 -0.08 0.17 -0.04 2.12 2.10 2qbi61 VAL 68 HG13 -0.04 -0.00 -0.27 -0.04 0.97 0.62 2qbi61 VAL 68 HG23 -0.04 0.01 -0.23 -0.04 0.95 0.66 2qbi61 GLN 69 H -0.05 0.75 0.34 -0.55 8.47 8.96 2qbi61 GLN 69 HA -0.09 0.09 0.71 -0.75 4.36 4.33 2qbi61 GLN 69 HB2 0.01 -0.04 0.09 -0.04 2.15 2.17 2qbi61 GLN 69 HB3 -0.06 0.00 -0.07 -0.04 2.02 1.85 2qbi61 GLN 69 HG2 -0.10 -0.05 -0.09 -0.04 2.40 2.11 2qbi61 GLN 69 HG3 -0.05 0.16 0.05 -0.04 2.39 2.50 2qbi61 GLN 69 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 2qbi61 GLN 69 HE22 -0.00 0.02 -0.07 -0.04 7.69 7.60 2qbi61 SER 70 H -0.04 1.04 0.44 -0.55 8.46 9.36 2qbi61 SER 70 HA 0.07 0.17 1.12 -0.75 4.49 5.10 2qbi61 SER 70 HB2 -0.03 -0.01 -0.11 -0.04 3.95 3.75 2qbi61 SER 70 HB3 -0.03 0.00 0.18 -0.04 3.93 4.03 2qbi61 TRP 71 H 0.39 0.24 0.09 -0.55 7.97 8.15 2qbi61 TRP 71 HA -0.03 0.02 0.35 -0.75 4.62 4.21 2qbi61 TRP 71 HB2 -0.03 0.05 0.09 -0.04 3.23 3.30 2qbi61 TRP 71 HB3 -0.01 -0.02 -0.01 -0.04 3.23 3.15 2qbi61 TRP 71 HD1 -0.03 0.03 -0.06 -0.04 7.22 7.13 2qbi61 TRP 71 HE1 -0.01 0.00 -0.05 -0.04 10.20 10.10 2qbi61 TRP 71 HE3 0.00 -0.01 0.01 -0.04 7.59 7.55 2qbi61 TRP 71 HZ2 -0.00 -0.00 -0.02 -0.04 7.44 7.37 2qbi61 TRP 71 HZ3 0.00 -0.02 0.00 -0.04 7.13 7.08 2qbi61 TRP 71 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 2qbi61 ASP 72 H 0.09 0.16 -0.43 -0.55 8.40 7.67 2qbi61 ASP 72 HA 0.07 0.13 0.89 -0.75 4.63 4.96 2qbi61 ASP 72 HB2 0.04 0.08 0.01 -0.04 2.71 2.80 2qbi61 ASP 72 HB3 -0.11 -0.03 0.06 -0.04 2.70 2.58 2qbi61 GLN 73 H 0.01 0.17 0.18 -0.55 8.47 8.29 2qbi61 GLN 73 HA -0.02 0.23 0.51 -0.75 4.36 4.31 2qbi61 GLN 73 HB2 -0.01 0.05 0.07 -0.04 2.15 2.22 2qbi61 GLN 73 HB3 -0.01 0.09 0.14 -0.04 2.02 2.20 2qbi61 GLN 73 HG2 0.01 0.06 0.11 -0.04 2.40 2.54 2qbi61 GLN 73 HG3 0.01 -0.39 0.20 -0.04 2.39 2.17 2qbi61 GLN 73 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2qbi61 GLN 73 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 2qbi61 ASN 74 H 0.00 0.12 0.03 -0.55 8.53 8.13 2qbi61 ASN 74 HA -0.00 0.08 0.39 -0.75 4.76 4.48 2qbi61 ASN 74 HB2 0.06 -0.02 0.07 -0.04 2.88 2.94 2qbi61 ASN 74 HB3 0.06 0.06 -0.00 -0.04 2.79 2.87 2qbi61 ASN 74 HD21 0.03 0.02 0.03 -0.04 7.03 7.07 2qbi61 ASN 74 HD22 0.04 0.02 0.03 -0.04 7.74 7.79 2qbi61 ALA 75 H -0.14 0.05 -0.56 -0.55 8.40 7.21 2qbi61 ALA 75 HA -0.29 0.09 0.40 -0.75 4.34 3.78 2qbi61 ALA 75 HB3 -0.42 0.06 -0.01 -0.04 1.41 0.99 2qbi61 LEU 76 H -0.08 0.31 -0.23 -0.55 8.37 7.83 2qbi61 LEU 76 HA -0.06 0.04 0.33 -0.75 4.35 3.91 2qbi61 LEU 76 HB2 -0.04 0.14 0.17 -0.04 1.64 1.86 2qbi61 LEU 76 HB3 -0.03 0.11 0.16 -0.04 1.64 1.84 2qbi61 LEU 76 HG -0.03 -0.08 -0.16 -0.04 1.64 1.32 2qbi61 LEU 76 HD13 -0.05 -0.01 -0.28 -0.04 0.93 0.55 2qbi61 LEU 76 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.69 2qbi61 LYS 77 H -0.03 0.36 -0.23 -0.55 8.42 7.96 2qbi61 LYS 77 HA -0.01 0.03 0.36 -0.75 4.32 3.94 2qbi61 LYS 77 HB2 -0.01 0.04 0.08 -0.04 1.87 1.95 2qbi61 LYS 77 HB3 -0.00 -0.03 0.05 -0.04 1.79 1.77 2qbi61 LYS 77 HG2 -0.02 0.11 0.16 -0.04 1.46 1.67 2qbi61 LYS 77 HG3 -0.00 -0.07 0.03 -0.04 1.46 1.38 2qbi61 LYS 77 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 2qbi61 LYS 77 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 2qbi61 LYS 77 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2qbi61 LYS 77 HE3 -0.01 -0.02 -0.29 -0.04 2.99 2.63 2qbi61 ALA 78 H -0.03 0.38 -0.10 -0.55 8.40 8.10 2qbi61 ALA 78 HA -0.01 -0.00 0.35 -0.75 4.34 3.93 2qbi61 ALA 78 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2qbi61 ILE 79 H -0.04 0.32 -0.68 -0.55 8.25 7.30 2qbi61 ILE 79 HA -0.03 0.06 0.38 -0.75 4.18 3.84 2qbi61 ILE 79 HB -0.04 0.15 0.14 -0.04 1.89 2.09 2qbi61 ILE 79 HG12 -0.05 -0.03 -0.11 -0.04 1.49 1.26 2qbi61 ILE 79 HG13 -0.09 0.27 -0.11 -0.04 1.21 1.23 2qbi61 ILE 79 HG23 -0.03 -0.03 -0.25 -0.04 0.93 0.59 2qbi61 ILE 79 HD13 -0.06 -0.04 -0.31 -0.04 0.88 0.42 2qbi61 GLU 80 H -0.02 0.52 -0.02 -0.55 8.60 8.54 2qbi61 GLU 80 HA -0.00 -0.01 0.40 -0.75 4.29 3.92 2qbi61 GLU 80 HB2 -0.00 -0.06 0.05 -0.04 2.09 2.04 2qbi61 GLU 80 HB3 -0.00 0.20 0.17 -0.04 1.99 2.32 2qbi61 GLU 80 HG2 0.01 -0.01 -0.24 -0.04 2.34 2.06 2qbi61 GLU 80 HG3 0.01 -0.04 0.00 -0.04 2.34 2.27 2qbi61 LYS 81 H -0.00 0.36 -0.40 -0.55 8.42 7.82 2qbi61 LYS 81 HA 0.01 -0.00 0.39 -0.75 4.32 3.96 2qbi61 LYS 81 HB2 0.01 0.11 0.08 -0.04 1.87 2.03 2qbi61 LYS 81 HB3 0.01 -0.07 0.15 -0.04 1.79 1.84 2qbi61 LYS 81 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.34 2qbi61 LYS 81 HG3 0.00 0.42 0.13 -0.04 1.46 1.97 2qbi61 LYS 81 HD2 0.00 -0.05 -0.07 -0.04 1.69 1.53 2qbi61 LYS 81 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 2qbi61 LYS 81 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.83 2qbi61 LYS 81 HE3 -0.00 0.09 -0.47 -0.04 2.99 2.57 2qbi61 ALA 82 H 0.01 0.05 -1.23 -0.55 8.40 6.68 2qbi61 ALA 82 HA 0.03 0.06 0.63 -0.75 4.34 4.31 2qbi61 ALA 82 HB3 0.03 0.05 -0.06 -0.04 1.41 1.39 2qbi61 ILE 83 H 0.01 0.17 0.15 -0.55 8.25 8.03 2qbi61 ILE 83 HA 0.01 0.05 0.37 -0.75 4.18 3.86 2qbi61 ILE 83 HB 0.01 0.06 0.08 -0.04 1.89 1.99 2qbi61 ILE 83 HG12 -0.00 0.19 -0.12 -0.04 1.49 1.52 2qbi61 ILE 83 HG13 -0.01 -0.10 -0.11 -0.04 1.21 0.96 2qbi61 ILE 83 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.76 2qbi61 ILE 83 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.74 2qbi61 ARG 84 H 0.01 0.09 -0.40 -0.55 8.46 7.62 2qbi61 ARG 84 HA 0.01 0.00 0.59 -0.75 4.34 4.20 2qbi61 ARG 84 HB2 0.01 -0.12 0.15 -0.04 1.90 1.90 2qbi61 ARG 84 HB3 0.01 0.20 0.09 -0.04 1.80 2.06 2qbi61 ARG 84 HG2 0.01 0.29 0.12 -0.04 1.67 2.06 2qbi61 ARG 84 HG3 0.02 0.01 -0.07 -0.04 1.67 1.58 2qbi61 ARG 84 HD2 0.01 -0.07 0.04 -0.04 3.22 3.16 2qbi61 ARG 84 HD3 0.01 0.04 0.02 -0.04 3.22 3.25 2qbi61 ASP 85 H 0.02 0.08 0.02 -0.55 8.40 7.97 2qbi61 ASP 85 HA 0.02 -0.06 0.31 -0.75 4.63 4.14 2qbi61 ASP 85 HB2 0.03 0.18 0.00 -0.04 2.71 2.88 2qbi61 ASP 85 HB3 0.02 -0.05 0.15 -0.04 2.70 2.78 2qbi61 SER 86 H 0.01 0.10 -0.28 -0.55 8.46 7.75 2qbi61 SER 86 HA 0.01 0.01 0.37 -0.75 4.49 4.12 2qbi61 SER 86 HB2 0.02 0.42 0.08 -0.04 3.95 4.43 2qbi61 SER 86 HB3 0.02 0.05 -0.06 -0.04 3.93 3.90 2qbi61 ASP 87 H 0.01 0.22 0.15 -0.55 8.40 8.24 2qbi61 ASP 87 HA 0.01 0.06 0.43 -0.75 4.63 4.38 2qbi61 ASP 87 HB2 0.01 0.00 0.12 -0.04 2.71 2.80 2qbi61 ASP 87 HB3 0.01 -0.03 0.12 -0.04 2.70 2.76 2qbi61 LEU 88 H 0.01 0.07 -0.51 -0.55 8.37 7.39 2qbi61 LEU 88 HA 0.01 0.06 0.35 -0.75 4.35 4.02 2qbi61 LEU 88 HB2 0.02 0.12 0.07 -0.04 1.64 1.81 2qbi61 LEU 88 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 2qbi61 LEU 88 HG 0.02 -0.04 -0.02 -0.04 1.64 1.56 2qbi61 LEU 88 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 2qbi61 LEU 88 HD23 0.02 0.03 -0.05 -0.04 0.89 0.84 2qbi61 GLY 89 H 0.01 0.23 -0.26 -0.55 8.43 7.87 2qbi61 GLY 89 HA2 0.01 -0.05 0.24 -0.51 4.01 3.70 2qbi61 GLY 89 HA3 0.01 0.02 0.28 -0.51 4.01 3.80 2qbi61 LEU 90 H 0.01 0.08 -0.39 -0.55 8.37 7.53 2qbi61 LEU 90 HA 0.01 0.19 0.64 -0.75 4.35 4.43 2qbi61 LEU 90 HB2 0.01 0.04 -0.11 -0.04 1.64 1.54 2qbi61 LEU 90 HB3 0.01 -0.05 -0.15 -0.04 1.64 1.41 2qbi61 LEU 90 HG 0.01 -0.02 -0.17 -0.04 1.64 1.42 2qbi61 LEU 90 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 2qbi61 LEU 90 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 2qbi61 ASN 91 H 0.02 0.25 0.11 -0.55 8.53 8.35 2qbi61 ASN 91 HA 0.01 0.20 0.89 -0.75 4.76 5.11 2qbi61 ASN 91 HB2 0.01 0.03 0.06 -0.04 2.88 2.95 2qbi61 ASN 91 HB3 0.02 -0.04 0.17 -0.04 2.79 2.90 2qbi61 ASN 91 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.92 2qbi61 ASN 91 HD22 0.02 -0.01 -0.08 -0.04 7.74 7.62 2qbi61 PRO 92 HA 0.03 0.07 0.31 -0.51 4.44 4.33 2qbi61 PRO 92 HB2 0.01 -0.03 0.00 -0.04 2.28 2.22 2qbi61 PRO 92 HB3 0.00 -0.01 -0.03 -0.04 2.02 1.93 2qbi61 PRO 92 HG2 0.01 0.01 0.13 -0.04 2.03 2.14 2qbi61 PRO 92 HG3 0.01 0.05 -0.12 -0.04 2.03 1.92 2qbi61 PRO 92 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 2qbi61 PRO 92 HD3 0.01 0.51 -0.06 -0.04 3.65 4.07 2qbi61 SER 93 H 0.08 0.16 0.20 -0.55 8.46 8.35 2qbi61 SER 93 HA 0.05 0.16 0.91 -0.75 4.49 4.85 2qbi61 SER 93 HB2 0.06 -0.01 0.10 -0.04 3.95 4.06 2qbi61 SER 93 HB3 0.11 0.33 0.24 -0.04 3.93 4.57 2qbi61 ASN 94 H 0.05 0.19 0.13 -0.55 8.53 8.35 2qbi61 ASN 94 HA 0.06 0.20 0.78 -0.75 4.76 5.04 2qbi61 ASN 94 HB2 0.03 -0.02 0.21 -0.04 2.88 3.06 2qbi61 ASN 94 HB3 0.02 0.01 0.02 -0.04 2.79 2.80 2qbi61 ASN 94 HD21 0.01 0.04 -0.10 -0.04 7.03 6.94 2qbi61 ASN 94 HD22 0.01 0.02 -0.14 -0.04 7.74 7.59 2qbi61 LYS 95 H 0.17 0.48 0.09 -0.55 8.42 8.60 2qbi61 LYS 95 HA 0.06 0.09 0.72 -0.75 4.32 4.44 2qbi61 LYS 95 HB2 0.01 0.04 -0.26 -0.04 1.87 1.63 2qbi61 LYS 95 HB3 0.26 -0.01 0.05 -0.04 1.79 2.06 2qbi61 LYS 95 HG2 -0.18 -0.01 -0.03 -0.04 1.46 1.19 2qbi61 LYS 95 HG3 0.03 -0.04 -0.15 -0.04 1.46 1.26 2qbi61 LYS 95 HD2 0.00 0.02 0.10 -0.04 1.69 1.77 2qbi61 LYS 95 HD3 -0.04 0.02 0.03 -0.04 1.68 1.64 2qbi61 LYS 95 HE2 -0.05 -0.00 -0.02 -0.04 2.99 2.88 2qbi61 LYS 95 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.84 2qbi61 GLY 96 H 0.04 0.17 0.07 -0.55 8.43 8.16 2qbi61 GLY 96 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 2qbi61 GLY 96 HA3 0.04 0.09 0.79 -0.51 4.01 4.43 2qbi61 ASP 97 H -0.03 0.14 0.20 -0.55 8.40 8.16 2qbi61 ASP 97 HA -0.06 0.21 0.75 -0.75 4.63 4.78 2qbi61 ASP 97 HB2 -0.17 0.05 0.04 -0.04 2.71 2.60 2qbi61 ASP 97 HB3 -0.14 -0.02 0.04 -0.04 2.70 2.54 2qbi61 ALA 98 H -0.06 0.15 -0.12 -0.55 8.40 7.82 2qbi61 ALA 98 HA -0.11 0.35 1.09 -0.75 4.34 4.91 2qbi61 ALA 98 HB3 -0.26 -0.04 -0.21 -0.04 1.41 0.85 2qbi61 LEU 99 H -0.21 0.19 0.18 -0.55 8.37 7.99 2qbi61 LEU 99 HA -0.06 0.45 1.06 -0.75 4.35 5.04 2qbi61 LEU 99 HB2 -0.08 -0.07 0.18 -0.04 1.64 1.62 2qbi61 LEU 99 HB3 -0.04 -0.05 -0.03 -0.04 1.64 1.49 2qbi61 LEU 99 HG -0.05 0.00 -0.15 -0.04 1.64 1.40 2qbi61 LEU 99 HD13 -0.03 0.03 -0.03 -0.04 0.93 0.85 2qbi61 LEU 99 HD23 -0.00 0.03 -0.19 -0.04 0.89 0.69 2qbi61 TYR 100 H 0.16 0.47 0.32 -0.55 8.29 8.69 2qbi61 TYR 100 HA -0.01 0.22 0.96 -0.75 4.56 4.99 2qbi61 TYR 100 HB2 -0.01 -0.05 0.20 -0.04 3.06 3.16 2qbi61 TYR 100 HB3 -0.01 0.04 0.01 -0.04 2.98 2.98 2qbi61 TYR 100 HD2 -0.01 0.04 -0.08 -0.04 7.15 7.06 2qbi61 TYR 100 HE2 -0.02 0.17 0.01 -0.04 6.85 6.97 2qbi61 ILE 101 H 0.02 0.91 0.31 -0.55 8.25 8.94 2qbi61 ILE 101 HA 0.04 0.29 0.93 -0.75 4.18 4.69 2qbi61 ILE 101 HB 0.01 -0.01 0.10 -0.04 1.89 1.95 2qbi61 ILE 101 HG12 0.00 -0.01 -0.27 -0.04 1.49 1.18 2qbi61 ILE 101 HG13 -0.00 -0.21 -0.49 -0.04 1.21 0.47 2qbi61 ILE 101 HG23 0.01 0.03 -0.31 -0.04 0.93 0.62 2qbi61 ILE 101 HD13 -0.02 0.01 -0.21 -0.04 0.88 0.62 2qbi61 ASN 102 H 0.04 0.21 0.13 -0.55 8.53 8.36 2qbi61 ASN 102 HA 0.03 0.09 0.60 -0.75 4.76 4.73 2qbi61 ASN 102 HB2 0.03 -0.06 0.10 -0.04 2.88 2.91 2qbi61 ASN 102 HB3 0.02 -0.02 0.10 -0.04 2.79 2.85 2qbi61 ASN 102 HD21 0.01 -0.04 0.03 -0.04 7.03 6.99 2qbi61 ASN 102 HD22 0.02 -0.00 0.16 -0.04 7.74 7.88 2qbi61 ILE 103 H 0.02 0.47 0.14 -0.55 8.25 8.33 2qbi61 ILE 103 HA 0.01 0.15 0.71 -0.75 4.18 4.29 2qbi61 ILE 103 HB 0.01 -0.07 0.02 -0.04 1.89 1.81 2qbi61 ILE 103 HG12 0.01 0.00 -0.03 -0.04 1.49 1.43 2qbi61 ILE 103 HG13 0.01 -0.02 -0.15 -0.04 1.21 1.01 2qbi61 ILE 103 HG23 0.01 0.06 -0.22 -0.04 0.93 0.74 2qbi61 ILE 103 HD13 0.01 -0.05 -0.20 -0.04 0.88 0.60 2qbi61 PRO 104 HA 0.01 0.03 0.44 -0.51 4.44 4.40 2qbi61 PRO 104 HB2 0.01 0.04 -0.00 -0.04 2.28 2.29 2qbi61 PRO 104 HB3 0.01 -0.05 0.08 -0.04 2.02 2.02 2qbi61 PRO 104 HG2 0.01 -0.00 -0.03 -0.04 2.03 1.97 2qbi61 PRO 104 HG3 0.01 0.06 0.07 -0.04 2.03 2.12 2qbi61 PRO 104 HD2 0.01 0.08 0.20 -0.04 3.68 3.94 2qbi61 PRO 104 HD3 0.01 0.22 0.17 -0.04 3.65 4.01 2qbi61 PRO 105 HA 0.01 0.06 0.45 -0.51 4.44 4.44 2qbi61 PRO 105 HB2 0.00 0.02 0.00 -0.04 2.28 2.27 2qbi61 PRO 105 HB3 0.00 0.01 0.14 -0.04 2.02 2.13 2qbi61 PRO 105 HG2 0.00 -0.02 0.07 -0.04 2.03 2.04 2qbi61 PRO 105 HG3 0.00 -0.01 0.08 -0.04 2.03 2.06 2qbi61 PRO 105 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 2qbi61 PRO 105 HD3 0.01 0.12 0.20 -0.04 3.65 3.94 2qbi61 LEU 106 H 0.01 0.10 0.19 -0.55 8.37 8.11 2qbi61 LEU 106 HA 0.00 0.07 0.55 -0.75 4.35 4.22 2qbi61 LEU 106 HB2 0.00 -0.01 -0.03 -0.04 1.64 1.56 2qbi61 LEU 106 HB3 0.01 0.10 0.10 -0.04 1.64 1.81 2qbi61 LEU 106 HG 0.00 -0.12 0.13 -0.04 1.64 1.61 2qbi61 LEU 106 HD13 0.01 0.08 0.04 -0.04 0.93 1.01 2qbi61 LEU 106 HD23 0.01 -0.01 0.12 -0.04 0.89 0.96 2qbi61 THR 107 H 0.00 0.13 0.18 -0.55 8.28 8.04 2qbi61 THR 107 HA 0.00 0.12 0.41 -0.75 4.39 4.17 2qbi61 THR 107 HB 0.00 -0.28 0.09 -0.04 4.32 4.09 2qbi61 THR 107 HG23 0.00 -0.04 0.15 -0.04 1.22 1.29 2qbi61 GLU 108 H -0.00 0.16 0.21 -0.55 8.60 8.42 2qbi61 GLU 108 HA -0.00 0.23 0.52 -0.75 4.29 4.28 2qbi61 GLU 108 HB2 -0.00 -0.04 0.16 -0.04 2.09 2.17 2qbi61 GLU 108 HB3 -0.00 0.02 0.05 -0.04 1.99 2.01 2qbi61 GLU 108 HG2 -0.00 0.02 0.08 -0.04 2.34 2.40 2qbi61 GLU 108 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 2qbi61 GLU 109 H -0.00 0.09 -0.05 -0.55 8.60 8.08 2qbi61 GLU 109 HA -0.01 0.11 0.49 -0.75 4.29 4.14 2qbi61 GLU 109 HB2 -0.00 0.05 0.11 -0.04 2.09 2.21 2qbi61 GLU 109 HB3 -0.00 -0.04 0.15 -0.04 1.99 2.06 2qbi61 GLU 109 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.32 2qbi61 GLU 109 HG3 -0.00 0.04 -0.45 -0.04 2.34 1.88 2qbi61 ARG 110 H -0.00 0.09 -0.14 -0.55 8.46 7.85 2qbi61 ARG 110 HA -0.00 0.04 0.38 -0.75 4.34 4.01 2qbi61 ARG 110 HB2 0.00 0.09 0.02 -0.04 1.90 1.97 2qbi61 ARG 110 HB3 0.00 0.12 0.08 -0.04 1.80 1.96 2qbi61 ARG 110 HG2 -0.00 -0.01 0.04 -0.04 1.67 1.66 2qbi61 ARG 110 HG3 0.00 -0.15 0.08 -0.04 1.67 1.56 2qbi61 ARG 110 HD2 0.00 -0.03 0.07 -0.04 3.22 3.23 2qbi61 ARG 110 HD3 0.00 0.14 0.05 -0.04 3.22 3.37 2qbi61 ARG 111 H -0.00 0.09 -0.78 -0.55 8.46 7.21 2qbi61 ARG 111 HA -0.00 0.13 0.43 -0.75 4.34 4.15 2qbi61 ARG 111 HB2 -0.00 0.29 0.12 -0.04 1.90 2.26 2qbi61 ARG 111 HB3 -0.00 0.10 0.18 -0.04 1.80 2.03 2qbi61 ARG 111 HG2 -0.00 -0.07 0.01 -0.04 1.67 1.56 2qbi61 ARG 111 HG3 -0.00 -0.09 0.01 -0.04 1.67 1.55 2qbi61 ARG 111 HD2 0.00 0.10 0.08 -0.04 3.22 3.37 2qbi61 ARG 111 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 2qbi61 LYS 112 H -0.01 0.45 -0.14 -0.55 8.42 8.17 2qbi61 LYS 112 HA -0.01 -0.02 0.41 -0.75 4.32 3.95 2qbi61 LYS 112 HB2 -0.01 0.12 0.33 -0.04 1.87 2.27 2qbi61 LYS 112 HB3 -0.01 -0.08 0.09 -0.04 1.79 1.75 2qbi61 LYS 112 HG2 -0.01 -0.07 0.09 -0.04 1.46 1.43 2qbi61 LYS 112 HG3 -0.01 0.60 0.32 -0.04 1.46 2.33 2qbi61 LYS 112 HD2 -0.01 -0.04 0.16 -0.04 1.69 1.77 2qbi61 LYS 112 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.66 2qbi61 LYS 112 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2qbi61 LYS 112 HE3 -0.00 -0.06 -0.41 -0.04 2.99 2.47 2qbi61 ASP 113 H -0.02 0.53 0.06 -0.55 8.40 8.43 2qbi61 ASP 113 HA -0.04 -0.05 0.32 -0.75 4.63 4.11 2qbi61 ASP 113 HB2 -0.01 0.10 0.09 -0.04 2.71 2.84 2qbi61 ASP 113 HB3 -0.03 -0.01 0.05 -0.04 2.70 2.67 2qbi61 LEU 114 H -0.01 0.41 -0.65 -0.55 8.37 7.56 2qbi61 LEU 114 HA -0.02 0.00 0.53 -0.75 4.35 4.12 2qbi61 LEU 114 HB2 -0.00 0.10 0.29 -0.04 1.64 1.99 2qbi61 LEU 114 HB3 0.00 -0.08 -0.01 -0.04 1.64 1.51 2qbi61 LEU 114 HG 0.01 -0.09 0.03 -0.04 1.64 1.55 2qbi61 LEU 114 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 2qbi61 LEU 114 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 2qbi61 VAL 115 H -0.01 0.87 0.19 -0.55 8.24 8.73 2qbi61 VAL 115 HA -0.00 0.03 0.45 -0.75 4.13 3.85 2qbi61 VAL 115 HB -0.01 -0.03 0.13 -0.04 2.12 2.17 2qbi61 VAL 115 HG13 -0.00 -0.03 -0.01 -0.04 0.97 0.89 2qbi61 VAL 115 HG23 -0.00 0.16 0.07 -0.04 0.95 1.14 2qbi61 ARG 116 H -0.03 0.65 -0.03 -0.55 8.46 8.50 2qbi61 ARG 116 HA -0.04 -0.05 0.37 -0.75 4.34 3.86 2qbi61 ARG 116 HB2 -0.06 -0.08 0.01 -0.04 1.90 1.73 2qbi61 ARG 116 HB3 -0.04 -0.01 0.07 -0.04 1.80 1.78 2qbi61 ARG 116 HG2 -0.05 0.23 0.06 -0.04 1.67 1.87 2qbi61 ARG 116 HG3 -0.09 0.06 -0.01 -0.04 1.67 1.59 2qbi61 ARG 116 HD2 -0.04 -0.06 -0.02 -0.04 3.22 3.06 2qbi61 ARG 116 HD3 -0.05 -0.05 -0.05 -0.04 3.22 3.03 2qbi61 ALA 117 H -0.09 0.53 -0.30 -0.55 8.40 7.99 2qbi61 ALA 117 HA -0.39 -0.08 0.38 -0.75 4.34 3.50 2qbi61 ALA 117 HB3 -0.16 0.08 0.14 -0.04 1.41 1.44 2qbi61 VAL 118 H -0.04 0.50 -0.33 -0.55 8.24 7.82 2qbi61 VAL 118 HA 0.11 0.01 0.42 -0.75 4.13 3.92 2qbi61 VAL 118 HB 0.01 0.15 0.19 -0.04 2.12 2.43 2qbi61 VAL 118 HG13 0.04 -0.05 0.03 -0.04 0.97 0.95 2qbi61 VAL 118 HG23 0.03 0.12 0.02 -0.04 0.95 1.08 2qbi61 ARG 119 H -0.03 0.48 -0.06 -0.55 8.46 8.30 2qbi61 ARG 119 HA 0.01 0.05 0.62 -0.75 4.34 4.27 2qbi61 ARG 119 HB2 -0.03 0.04 0.17 -0.04 1.90 2.04 2qbi61 ARG 119 HB3 -0.01 -0.08 0.04 -0.04 1.80 1.72 2qbi61 ARG 119 HG2 -0.00 0.01 -0.03 -0.04 1.67 1.61 2qbi61 ARG 119 HG3 -0.01 0.03 -0.06 -0.04 1.67 1.59 2qbi61 ARG 119 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 2qbi61 ARG 119 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2qbi61 GLN 120 H -0.09 0.79 0.12 -0.55 8.47 8.75 2qbi61 GLN 120 HA -0.03 -0.04 0.38 -0.75 4.36 3.92 2qbi61 GLN 120 HB2 -0.15 0.15 0.11 -0.04 2.15 2.22 2qbi61 GLN 120 HB3 -0.24 0.07 -0.01 -0.04 2.02 1.80 2qbi61 GLN 120 HG2 -0.09 0.01 -0.01 -0.04 2.40 2.27 2qbi61 GLN 120 HG3 -0.04 -0.05 0.04 -0.04 2.39 2.30 2qbi61 GLN 120 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.86 2qbi61 GLN 120 HE22 -0.06 0.02 -0.02 -0.04 7.69 7.59 2qbi61 TYR 121 H -0.06 0.53 -0.33 -0.55 8.29 7.88 2qbi61 TYR 121 HA -0.00 -0.01 0.43 -0.75 4.56 4.22 2qbi61 TYR 121 HB2 -0.00 0.17 0.13 -0.04 3.06 3.31 2qbi61 TYR 121 HB3 -0.00 -0.07 -0.03 -0.04 2.98 2.83 2qbi61 TYR 121 HD2 -0.01 -0.05 -0.11 -0.04 7.15 6.94 2qbi61 TYR 121 HE2 -0.03 0.02 -0.06 -0.04 6.85 6.74 2qbi61 ALA 122 H 0.11 0.40 -0.25 -0.55 8.40 8.10 2qbi61 ALA 122 HA 0.07 -0.00 0.43 -0.75 4.34 4.08 2qbi61 ALA 122 HB3 0.05 0.05 0.20 -0.04 1.41 1.66 2qbi61 GLU 123 H 0.04 0.68 -0.02 -0.55 8.60 8.75 2qbi61 GLU 123 HA 0.03 -0.03 0.40 -0.75 4.29 3.94 2qbi61 GLU 123 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 2qbi61 GLU 123 HB3 0.02 0.08 0.11 -0.04 1.99 2.17 2qbi61 GLU 123 HG2 0.01 0.00 -0.04 -0.04 2.34 2.28 2qbi61 GLU 123 HG3 0.02 -0.04 -0.21 -0.04 2.34 2.07 2qbi61 GLU 124 H 0.06 0.63 -0.11 -0.55 8.60 8.63 2qbi61 GLU 124 HA 0.04 -0.07 0.36 -0.75 4.29 3.87 2qbi61 GLU 124 HB2 0.12 0.17 0.22 -0.04 2.09 2.56 2qbi61 GLU 124 HB3 0.07 -0.07 0.01 -0.04 1.99 1.96 2qbi61 GLU 124 HG2 0.06 -0.09 0.05 -0.04 2.34 2.31 2qbi61 GLU 124 HG3 0.06 0.01 0.12 -0.04 2.34 2.49 2qbi61 GLY 125 H 0.06 0.65 -0.27 -0.55 8.43 8.33 2qbi61 GLY 125 HA2 0.03 -0.06 0.34 -0.51 4.01 3.81 2qbi61 GLY 125 HA3 0.04 0.08 0.32 -0.51 4.01 3.95 2qbi61 ARG 126 H 0.04 0.55 0.04 -0.55 8.46 8.54 2qbi61 ARG 126 HA 0.04 -0.08 0.36 -0.75 4.34 3.91 2qbi61 ARG 126 HB2 0.03 0.13 0.21 -0.04 1.90 2.23 2qbi61 ARG 126 HB3 0.03 -0.09 0.01 -0.04 1.80 1.70 2qbi61 ARG 126 HG2 0.04 -0.07 0.07 -0.04 1.67 1.67 2qbi61 ARG 126 HG3 0.04 0.19 0.05 -0.04 1.67 1.91 2qbi61 ARG 126 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 2qbi61 ARG 126 HD3 0.03 -0.05 -0.00 -0.04 3.22 3.15 2qbi61 VAL 127 H 0.03 0.71 -0.12 -0.55 8.24 8.30 2qbi61 VAL 127 HA 0.02 -0.09 0.36 -0.75 4.13 3.67 2qbi61 VAL 127 HB 0.02 0.30 0.22 -0.04 2.12 2.62 2qbi61 VAL 127 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.79 2qbi61 VAL 127 HG23 0.02 0.00 -0.01 -0.04 0.95 0.92 2qbi61 ALA 128 H 0.02 0.58 0.01 -0.55 8.40 8.46 2qbi61 ALA 128 HA 0.00 -0.06 0.38 -0.75 4.34 3.90 2qbi61 ALA 128 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2qbi61 ILE 129 H 0.01 0.59 -0.04 -0.55 8.25 8.26 2qbi61 ILE 129 HA -0.03 -0.06 0.38 -0.75 4.18 3.72 2qbi61 ILE 129 HB 0.03 0.15 0.16 -0.04 1.89 2.20 2qbi61 ILE 129 HG12 -0.01 -0.07 0.05 -0.04 1.49 1.43 2qbi61 ILE 129 HG13 0.03 0.16 0.01 -0.04 1.21 1.37 2qbi61 ILE 129 HG23 0.02 -0.04 -0.08 -0.04 0.93 0.80 2qbi61 ILE 129 HD13 0.13 -0.03 -0.16 -0.04 0.88 0.78 2qbi61 ARG 130 H 0.01 0.83 -0.02 -0.55 8.46 8.73 2qbi61 ARG 130 HA 0.01 -0.06 0.46 -0.75 4.34 4.00 2qbi61 ARG 130 HB2 0.01 0.20 0.22 -0.04 1.90 2.29 2qbi61 ARG 130 HB3 0.01 -0.09 0.02 -0.04 1.80 1.70 2qbi61 ARG 130 HG2 0.02 -0.08 0.03 -0.04 1.67 1.60 2qbi61 ARG 130 HG3 0.02 0.10 0.01 -0.04 1.67 1.76 2qbi61 ARG 130 HD2 0.01 0.01 -0.06 -0.04 3.22 3.15 2qbi61 ARG 130 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 2qbi61 ASN 131 H 0.01 0.76 0.07 -0.55 8.53 8.82 2qbi61 ASN 131 HA 0.00 -0.07 0.40 -0.75 4.76 4.34 2qbi61 ASN 131 HB2 0.00 0.21 0.18 -0.04 2.88 3.23 2qbi61 ASN 131 HB3 -0.00 -0.07 -0.00 -0.04 2.79 2.67 2qbi61 ASN 131 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.97 2qbi61 ASN 131 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.68 2qbi61 ILE 132 H -0.00 0.67 -0.25 -0.55 8.25 8.12 2qbi61 ILE 132 HA 0.01 -0.05 0.36 -0.75 4.18 3.75 2qbi61 ILE 132 HB -0.04 0.35 0.23 -0.04 1.89 2.40 2qbi61 ILE 132 HG12 0.01 -0.09 -0.02 -0.04 1.49 1.35 2qbi61 ILE 132 HG13 -0.01 0.37 -0.03 -0.04 1.21 1.50 2qbi61 ILE 132 HG23 -0.02 -0.04 -0.06 -0.04 0.93 0.77 2qbi61 ILE 132 HD13 -0.05 -0.04 -0.18 -0.04 0.88 0.57 2qbi61 ARG 133 H -0.00 0.53 -0.10 -0.55 8.46 8.33 2qbi61 ARG 133 HA 0.00 -0.06 0.42 -0.75 4.34 3.95 2qbi61 ARG 133 HB2 0.01 0.01 0.17 -0.04 1.90 2.05 2qbi61 ARG 133 HB3 0.01 0.14 0.26 -0.04 1.80 2.17 2qbi61 ARG 133 HG2 0.01 -0.06 -0.20 -0.04 1.67 1.38 2qbi61 ARG 133 HG3 0.01 -0.07 -0.04 -0.04 1.67 1.54 2qbi61 ARG 133 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.12 2qbi61 ARG 133 HD3 0.02 0.02 0.01 -0.04 3.22 3.22 2qbi61 ARG 134 H 0.01 0.52 0.06 -0.55 8.46 8.49 2qbi61 ARG 134 HA 0.01 -0.07 0.35 -0.75 4.34 3.87 2qbi61 ARG 134 HB2 0.01 -0.01 0.13 -0.04 1.90 1.99 2qbi61 ARG 134 HB3 0.01 0.23 0.20 -0.04 1.80 2.19 2qbi61 ARG 134 HG2 0.01 -0.06 -0.07 -0.04 1.67 1.50 2qbi61 ARG 134 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 2qbi61 ARG 134 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 2qbi61 ARG 134 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 2qbi61 GLU 135 H 0.01 0.64 -0.30 -0.55 8.60 8.41 2qbi61 GLU 135 HA 0.01 -0.06 0.46 -0.75 4.29 3.95 2qbi61 GLU 135 HB2 0.03 0.11 0.17 -0.04 2.09 2.35 2qbi61 GLU 135 HB3 0.02 -0.09 0.07 -0.04 1.99 1.94 2qbi61 GLU 135 HG2 0.00 -0.10 0.02 -0.04 2.34 2.23 2qbi61 GLU 135 HG3 0.01 0.54 0.08 -0.04 2.34 2.93 2qbi61 ALA 136 H 0.02 0.72 0.21 -0.55 8.40 8.79 2qbi61 ALA 136 HA 0.01 -0.06 0.39 -0.75 4.34 3.92 2qbi61 ALA 136 HB3 0.02 -0.02 0.14 -0.04 1.41 1.51 2qbi61 LEU 137 H 0.01 0.74 -0.22 -0.55 8.37 8.36 2qbi61 LEU 137 HA 0.02 -0.04 0.39 -0.75 4.35 3.97 2qbi61 LEU 137 HB2 0.01 0.16 0.02 -0.04 1.64 1.79 2qbi61 LEU 137 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.57 2qbi61 LEU 137 HG 0.02 -0.05 0.01 -0.04 1.64 1.58 2qbi61 LEU 137 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.87 2qbi61 LEU 137 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 2qbi61 ASP 138 H 0.01 0.65 0.05 -0.55 8.40 8.56 2qbi61 ASP 138 HA 0.00 -0.05 0.44 -0.75 4.63 4.27 2qbi61 ASP 138 HB2 0.00 0.17 0.26 -0.04 2.71 3.10 2qbi61 ASP 138 HB3 -0.00 -0.06 0.05 -0.04 2.70 2.65 2qbi61 LYS 139 H 0.00 0.70 -0.08 -0.55 8.42 8.49 2qbi61 LYS 139 HA -0.01 -0.04 0.33 -0.75 4.32 3.85 2qbi61 LYS 139 HB2 -0.01 0.22 0.12 -0.04 1.87 2.16 2qbi61 LYS 139 HB3 -0.02 -0.09 0.03 -0.04 1.79 1.68 2qbi61 LYS 139 HG2 -0.00 -0.07 0.05 -0.04 1.46 1.40 2qbi61 LYS 139 HG3 0.01 0.15 -0.12 -0.04 1.46 1.46 2qbi61 LYS 139 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2qbi61 LYS 139 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 2qbi61 LYS 139 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2qbi61 LYS 139 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.92 2qbi61 LEU 140 H -0.00 0.48 -0.42 -0.55 8.37 7.89 2qbi61 LEU 140 HA -0.03 -0.04 0.52 -0.75 4.35 4.04 2qbi61 LEU 140 HB2 0.02 0.02 0.09 -0.04 1.64 1.73 2qbi61 LEU 140 HB3 0.01 0.20 0.23 -0.04 1.64 2.04 2qbi61 LEU 140 HG 0.01 -0.04 -0.16 -0.04 1.64 1.41 2qbi61 LEU 140 HD13 -0.01 -0.03 0.07 -0.04 0.93 0.92 2qbi61 LEU 140 HD23 0.06 0.02 -0.10 -0.04 0.89 0.83 2qbi61 LYS 141 H -0.00 0.65 0.14 -0.55 8.42 8.65 2qbi61 LYS 141 HA -0.00 -0.05 0.43 -0.75 4.32 3.95 2qbi61 LYS 141 HB2 0.00 0.01 0.16 -0.04 1.87 2.00 2qbi61 LYS 141 HB3 -0.00 0.08 0.20 -0.04 1.79 2.02 2qbi61 LYS 141 HG2 -0.00 -0.04 -0.05 -0.04 1.46 1.33 2qbi61 LYS 141 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 2qbi61 LYS 141 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 2qbi61 LYS 141 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 2qbi61 LYS 141 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2qbi61 LYS 141 HE3 -0.00 0.00 -0.09 -0.04 2.99 2.86 2qbi61 LYS 142 H -0.01 0.64 -0.06 -0.55 8.42 8.43 2qbi61 LYS 142 HA -0.02 0.01 0.35 -0.75 4.32 3.90 2qbi61 LYS 142 HB2 -0.02 0.13 0.06 -0.04 1.87 1.99 2qbi61 LYS 142 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.72 2qbi61 LYS 142 HG2 -0.01 0.05 -0.00 -0.04 1.46 1.46 2qbi61 LYS 142 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.38 2qbi61 LYS 142 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 2qbi61 LYS 142 HD3 -0.02 0.00 0.03 -0.04 1.68 1.65 2qbi61 LYS 142 HE2 -0.01 -0.04 -0.21 -0.04 2.99 2.68 2qbi61 LYS 142 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 2qbi61 LEU 143 H -0.03 0.32 -0.53 -0.55 8.37 7.58 2qbi61 LEU 143 HA -0.06 0.06 0.52 -0.75 4.35 4.12 2qbi61 LEU 143 HB2 -0.05 0.16 0.31 -0.04 1.64 2.03 2qbi61 LEU 143 HB3 -0.06 -0.11 0.02 -0.04 1.64 1.45 2qbi61 LEU 143 HG -0.07 -0.05 -0.04 -0.04 1.64 1.44 2qbi61 LEU 143 HD13 -0.05 0.09 -0.05 -0.04 0.93 0.88 2qbi61 LEU 143 HD23 -0.09 -0.02 -0.19 -0.04 0.89 0.54 2qbi61 ALA 144 H -0.03 0.73 0.16 -0.55 8.40 8.71 2qbi61 ALA 144 HA -0.03 -0.05 0.43 -0.75 4.34 3.93 2qbi61 ALA 144 HB3 -0.00 0.03 0.14 -0.04 1.41 1.53 2qbi61 LYS 145 H -0.03 0.59 -0.23 -0.55 8.42 8.20 2qbi61 LYS 145 HA -0.00 0.01 0.48 -0.75 4.32 4.06 2qbi61 LYS 145 HB2 -0.01 0.22 0.12 -0.04 1.87 2.15 2qbi61 LYS 145 HB3 -0.03 0.06 -0.00 -0.04 1.79 1.78 2qbi61 LYS 145 HG2 0.01 0.00 0.02 -0.04 1.46 1.45 2qbi61 LYS 145 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 2qbi61 LYS 145 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 2qbi61 LYS 145 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.60 2qbi61 LYS 145 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 2qbi61 LYS 145 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 2qbi61 GLU 146 H -0.10 0.28 -0.33 -0.55 8.60 7.90 2qbi61 GLU 146 HA -0.17 0.06 0.61 -0.75 4.29 4.03 2qbi61 GLU 146 HB2 -0.07 0.14 0.22 -0.04 2.09 2.33 2qbi61 GLU 146 HB3 -0.10 -0.01 0.29 -0.04 1.99 2.13 2qbi61 GLU 146 HG2 -0.10 -0.02 -0.13 -0.04 2.34 2.05 2qbi61 GLU 146 HG3 -0.07 -0.05 0.06 -0.04 2.34 2.24 2qbi61 LEU 147 H -0.17 0.86 0.19 -0.55 8.37 8.71 2qbi61 LEU 147 HA -0.23 0.12 0.62 -0.75 4.35 4.11 2qbi61 LEU 147 HB2 -0.06 -0.08 -0.10 -0.04 1.64 1.36 2qbi61 LEU 147 HB3 -0.06 -0.04 0.12 -0.04 1.64 1.61 2qbi61 LEU 147 HG -0.09 0.59 0.18 -0.04 1.64 2.28 2qbi61 LEU 147 HD13 -0.06 -0.05 -0.01 -0.04 0.93 0.78 2qbi61 LEU 147 HD23 -0.08 -0.03 -0.01 -0.04 0.89 0.73 2qbi61 HIS 148 H -0.30 0.18 -0.59 -0.55 8.41 7.17 2qbi61 HIS 148 HA -0.00 0.11 0.33 -0.75 4.63 4.32 2qbi61 HIS 148 HB2 -0.00 0.09 0.29 -0.04 3.26 3.59 2qbi61 HIS 148 HB3 -0.00 -0.10 0.07 -0.04 3.20 3.13 2qbi61 HIS 148 HD2 -0.00 -0.01 -0.13 -0.04 6.97 6.77 2qbi61 HIS 148 HE1 -0.00 -0.04 0.03 -0.04 7.75 7.69 2qbi61 LEU 149 H 0.02 0.39 0.19 -0.55 8.37 8.42 2qbi61 LEU 149 HA 0.03 0.16 0.85 -0.75 4.35 4.63 2qbi61 LEU 149 HB2 0.01 -0.05 0.13 -0.04 1.64 1.69 2qbi61 LEU 149 HB3 0.01 -0.11 -0.00 -0.04 1.64 1.50 2qbi61 LEU 149 HG -0.02 0.04 -0.13 -0.04 1.64 1.48 2qbi61 LEU 149 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.76 2qbi61 LEU 149 HD23 -0.00 0.05 -0.16 -0.04 0.89 0.73 2qbi61 SER 150 H 0.03 0.18 0.18 -0.55 8.46 8.30 2qbi61 SER 150 HA 0.02 0.15 0.38 -0.75 4.49 4.28 2qbi61 SER 150 HB2 0.02 0.07 0.16 -0.04 3.95 4.16 2qbi61 SER 150 HB3 0.02 0.16 0.20 -0.04 3.93 4.27 2qbi61 GLU 151 H 0.02 0.21 0.20 -0.55 8.60 8.49 2qbi61 GLU 151 HA 0.02 0.12 0.40 -0.75 4.29 4.06 2qbi61 GLU 151 HB2 0.01 0.08 0.16 -0.04 2.09 2.30 2qbi61 GLU 151 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 2qbi61 GLU 151 HG2 0.01 -0.01 -0.32 -0.04 2.34 1.98 2qbi61 GLU 151 HG3 0.01 -0.00 0.06 -0.04 2.34 2.37 2qbi61 ASP 152 H 0.01 0.02 -0.41 -0.55 8.40 7.48 2qbi61 ASP 152 HA 0.01 0.11 0.46 -0.75 4.63 4.46 2qbi61 ASP 152 HB2 0.01 -0.03 0.02 -0.04 2.71 2.68 2qbi61 ASP 152 HB3 0.01 0.06 -0.00 -0.04 2.70 2.73 2qbi61 GLU 153 H 0.02 0.10 -0.18 -0.55 8.60 7.99 2qbi61 GLU 153 HA 0.03 0.07 0.42 -0.75 4.29 4.05 2qbi61 GLU 153 HB2 0.02 0.02 0.07 -0.04 2.09 2.16 2qbi61 GLU 153 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 2qbi61 GLU 153 HG2 0.02 0.04 0.05 -0.04 2.34 2.41 2qbi61 GLU 153 HG3 0.02 -0.09 0.11 -0.04 2.34 2.34 2qbi61 THR 154 H 0.02 0.57 -0.18 -0.55 8.28 8.14 2qbi61 THR 154 HA 0.02 0.02 0.37 -0.75 4.39 4.04 2qbi61 THR 154 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 2qbi61 THR 154 HG23 0.02 0.14 -0.02 -0.04 1.22 1.32 2qbi61 LYS 155 H 0.02 0.55 -0.10 -0.55 8.42 8.34 2qbi61 LYS 155 HA 0.02 -0.00 0.40 -0.75 4.32 3.98 2qbi61 LYS 155 HB2 0.02 0.06 0.14 -0.04 1.87 2.05 2qbi61 LYS 155 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 2qbi61 LYS 155 HG2 0.02 0.28 0.21 -0.04 1.46 1.93 2qbi61 LYS 155 HG3 0.01 -0.06 0.03 -0.04 1.46 1.41 2qbi61 LYS 155 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 2qbi61 LYS 155 HD3 0.02 -0.06 0.03 -0.04 1.68 1.62 2qbi61 LYS 155 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2qbi61 LYS 155 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2qbi61 ARG 156 H 0.03 0.50 -0.35 -0.55 8.46 8.08 2qbi61 ARG 156 HA 0.02 -0.03 0.39 -0.75 4.34 3.97 2qbi61 ARG 156 HB2 0.02 0.05 0.16 -0.04 1.90 2.09 2qbi61 ARG 156 HB3 0.04 0.23 0.24 -0.04 1.80 2.27 2qbi61 ARG 156 HG2 0.04 -0.03 -0.01 -0.04 1.67 1.62 2qbi61 ARG 156 HG3 0.05 -0.04 -0.22 -0.04 1.67 1.42 2qbi61 ARG 156 HD2 0.01 0.01 0.05 -0.04 3.22 3.25 2qbi61 ARG 156 HD3 0.01 -0.01 0.00 -0.04 3.22 3.19 2qbi61 ALA 157 H 0.07 0.50 -0.18 -0.55 8.40 8.24 2qbi61 ALA 157 HA 0.26 -0.04 0.41 -0.75 4.34 4.21 2qbi61 ALA 157 HB3 0.11 0.04 0.14 -0.04 1.41 1.65 2qbi61 GLU 158 H 0.05 0.54 -0.08 -0.55 8.60 8.56 2qbi61 GLU 158 HA 0.05 -0.04 0.40 -0.75 4.29 3.94 2qbi61 GLU 158 HB2 0.02 0.25 0.25 -0.04 2.09 2.57 2qbi61 GLU 158 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 2qbi61 GLU 158 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 2qbi61 GLU 158 HG3 0.03 0.11 0.02 -0.04 2.34 2.45 2qbi61 ALA 159 H 0.02 0.63 -0.08 -0.55 8.40 8.42 2qbi61 ALA 159 HA 0.00 -0.04 0.35 -0.75 4.34 3.89 2qbi61 ALA 159 HB3 -0.00 0.05 0.11 -0.04 1.41 1.52 2qbi61 GLU 160 H -0.03 0.51 -0.17 -0.55 8.60 8.36 2qbi61 GLU 160 HA -0.13 -0.02 0.40 -0.75 4.29 3.78 2qbi61 GLU 160 HB2 -0.29 -0.03 0.12 -0.04 2.09 1.85 2qbi61 GLU 160 HB3 -0.27 0.20 0.22 -0.04 1.99 2.09 2qbi61 GLU 160 HG2 -2.07 -0.03 -0.04 -0.04 2.34 0.16 2qbi61 GLU 160 HG3 -0.48 -0.04 -0.19 -0.04 2.34 1.59 2qbi61 ILE 161 H 0.01 0.59 -0.07 -0.55 8.25 8.23 2qbi61 ILE 161 HA 0.02 -0.04 0.38 -0.75 4.18 3.78 2qbi61 ILE 161 HB 0.03 0.08 0.24 -0.04 1.89 2.20 2qbi61 ILE 161 HG12 0.12 0.40 0.07 -0.04 1.49 2.04 2qbi61 ILE 161 HG13 0.09 -0.07 -0.08 -0.04 1.21 1.11 2qbi61 ILE 161 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.81 2qbi61 ILE 161 HD13 0.25 -0.05 -0.03 -0.04 0.88 1.00 2qbi61 GLN 162 H 0.01 0.57 0.05 -0.55 8.47 8.55 2qbi61 GLN 162 HA 0.02 -0.06 0.34 -0.75 4.36 3.90 2qbi61 GLN 162 HB2 0.01 0.01 0.10 -0.04 2.15 2.22 2qbi61 GLN 162 HB3 0.00 0.12 0.08 -0.04 2.02 2.18 2qbi61 GLN 162 HG2 0.01 -0.00 -0.01 -0.04 2.40 2.35 2qbi61 GLN 162 HG3 0.01 -0.01 -0.09 -0.04 2.39 2.26 2qbi61 GLN 162 HE21 0.02 0.00 0.01 -0.04 6.97 6.97 2qbi61 GLN 162 HE22 0.02 -0.03 0.05 -0.04 7.69 7.68 2qbi61 LYS 163 H -0.01 0.55 -0.37 -0.55 8.42 8.03 2qbi61 LYS 163 HA 0.00 -0.06 0.37 -0.75 4.32 3.88 2qbi61 LYS 163 HB2 -0.03 0.04 0.13 -0.04 1.87 1.97 2qbi61 LYS 163 HB3 -0.05 0.25 0.24 -0.04 1.79 2.20 2qbi61 LYS 163 HG2 -0.01 -0.05 -0.14 -0.04 1.46 1.22 2qbi61 LYS 163 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.38 2qbi61 LYS 163 HD2 -0.04 -0.04 -0.02 -0.04 1.69 1.56 2qbi61 LYS 163 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.58 2qbi61 LYS 163 HE2 -0.09 0.05 0.04 -0.04 2.99 2.94 2qbi61 LYS 163 HE3 -0.02 -0.00 -0.11 -0.04 2.99 2.81 2qbi61 ILE 164 H 0.00 0.59 0.07 -0.55 8.25 8.37 2qbi61 ILE 164 HA 0.14 -0.04 0.41 -0.75 4.18 3.94 2qbi61 ILE 164 HB 0.04 0.11 0.22 -0.04 1.89 2.22 2qbi61 ILE 164 HG12 0.07 -0.06 0.06 -0.04 1.49 1.52 2qbi61 ILE 164 HG13 -0.02 0.09 0.14 -0.04 1.21 1.38 2qbi61 ILE 164 HG23 0.16 -0.03 -0.17 -0.04 0.93 0.85 2qbi61 ILE 164 HD13 -0.03 -0.02 0.02 -0.04 0.88 0.80 2qbi61 THR 165 H 0.05 0.45 -0.05 -0.55 8.28 8.19 2qbi61 THR 165 HA 0.08 -0.03 0.32 -0.75 4.39 4.01 2qbi61 THR 165 HB 0.04 0.04 0.05 -0.04 4.32 4.42 2qbi61 THR 165 HG23 0.02 -0.02 -0.02 -0.04 1.22 1.16 2qbi61 ASP 166 H 0.05 0.80 -0.05 -0.55 8.40 8.66 2qbi61 ASP 166 HA 0.05 -0.06 0.36 -0.75 4.63 4.22 2qbi61 ASP 166 HB2 0.02 0.13 0.15 -0.04 2.71 2.97 2qbi61 ASP 166 HB3 0.02 -0.08 0.04 -0.04 2.70 2.63 2qbi61 GLU 167 H 0.07 0.62 -0.09 -0.55 8.60 8.65 2qbi61 GLU 167 HA -0.03 -0.02 0.46 -0.75 4.29 3.95 2qbi61 GLU 167 HB2 -0.09 0.04 0.22 -0.04 2.09 2.22 2qbi61 GLU 167 HB3 -0.14 -0.08 0.08 -0.04 1.99 1.81 2qbi61 GLU 167 HG2 -0.03 -0.09 0.06 -0.04 2.34 2.24 2qbi61 GLU 167 HG3 0.02 0.57 0.20 -0.04 2.34 3.09 2qbi61 PHE 168 H 0.32 0.56 0.07 -0.55 8.34 8.74 2qbi61 PHE 168 HA 0.01 -0.04 0.42 -0.75 4.62 4.25 2qbi61 PHE 168 HB2 0.01 0.12 0.16 -0.04 3.15 3.40 2qbi61 PHE 168 HB3 0.01 -0.04 0.02 -0.04 3.06 3.01 2qbi61 PHE 168 HD2 0.01 0.23 -0.03 -0.04 7.28 7.44 2qbi61 PHE 168 HE2 0.00 -0.04 -0.05 -0.04 7.38 7.26 2qbi61 PHE 168 HZ 0.00 0.00 0.08 -0.04 7.32 7.36 2qbi61 ILE 169 H 0.15 0.70 -0.09 -0.55 8.25 8.46 2qbi61 ILE 169 HA 0.08 -0.04 0.39 -0.75 4.18 3.85 2qbi61 ILE 169 HB 0.06 0.19 0.14 -0.04 1.89 2.23 2qbi61 ILE 169 HG12 0.07 0.09 0.02 -0.04 1.49 1.63 2qbi61 ILE 169 HG13 0.04 -0.04 -0.03 -0.04 1.21 1.15 2qbi61 ILE 169 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 2qbi61 ILE 169 HD13 0.05 -0.00 0.06 -0.04 0.88 0.94 2qbi61 ALA 170 H 0.03 0.55 -0.30 -0.55 8.40 8.14 2qbi61 ALA 170 HA 0.01 -0.05 0.45 -0.75 4.34 4.00 2qbi61 ALA 170 HB3 -0.02 0.06 0.20 -0.04 1.41 1.61 2qbi61 LYS 171 H -0.02 0.47 0.00 -0.55 8.42 8.32 2qbi61 LYS 171 HA -0.03 -0.03 0.49 -0.75 4.32 4.00 2qbi61 LYS 171 HB2 -0.10 0.06 0.23 -0.04 1.87 2.02 2qbi61 LYS 171 HB3 -0.00 0.00 0.06 -0.04 1.79 1.80 2qbi61 LYS 171 HG2 -0.10 -0.02 0.05 -0.04 1.46 1.35 2qbi61 LYS 171 HG3 -0.15 -0.00 0.03 -0.04 1.46 1.29 2qbi61 LYS 171 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2qbi61 LYS 171 HD3 -0.02 -0.07 0.10 -0.04 1.68 1.64 2qbi61 LYS 171 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.92 2qbi61 LYS 171 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 2qbi61 ALA 172 H 0.05 0.66 0.01 -0.55 8.40 8.57 2qbi61 ALA 172 HA 0.04 -0.01 0.44 -0.75 4.34 4.05 2qbi61 ALA 172 HB3 0.06 0.03 0.10 -0.04 1.41 1.55 2qbi61 ASP 173 H 0.03 0.50 -0.31 -0.55 8.40 8.07 2qbi61 ASP 173 HA 0.02 0.00 0.44 -0.75 4.63 4.34 2qbi61 ASP 173 HB2 0.01 0.18 0.28 -0.04 2.71 3.14 2qbi61 ASP 173 HB3 0.01 -0.08 0.02 -0.04 2.70 2.61 2qbi61 GLN 174 H 0.01 0.62 0.02 -0.55 8.47 8.57 2qbi61 GLN 174 HA 0.01 -0.01 0.44 -0.75 4.36 4.05 2qbi61 GLN 174 HB2 -0.00 0.09 0.19 -0.04 2.15 2.38 2qbi61 GLN 174 HB3 -0.00 0.04 0.22 -0.04 2.02 2.23 2qbi61 GLN 174 HG2 0.00 -0.07 -0.09 -0.04 2.40 2.20 2qbi61 GLN 174 HG3 -0.00 -0.01 0.05 -0.04 2.39 2.38 2qbi61 GLN 174 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 2qbi61 GLN 174 HE22 -0.01 0.04 0.05 -0.04 7.69 7.73 2qbi61 LEU 175 H 0.01 0.62 0.06 -0.55 8.37 8.51 2qbi61 LEU 175 HA 0.01 -0.05 0.38 -0.75 4.35 3.94 2qbi61 LEU 175 HB2 0.02 0.13 0.17 -0.04 1.64 1.92 2qbi61 LEU 175 HB3 0.02 0.00 -0.05 -0.04 1.64 1.58 2qbi61 LEU 175 HG 0.02 -0.04 0.05 -0.04 1.64 1.62 2qbi61 LEU 175 HD13 0.01 0.04 0.07 -0.04 0.93 1.00 2qbi61 LEU 175 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2qbi61 ALA 176 H 0.03 0.51 -0.37 -0.55 8.40 8.03 2qbi61 ALA 176 HA 0.04 0.01 0.45 -0.75 4.34 4.08 2qbi61 ALA 176 HB3 0.04 0.03 0.15 -0.04 1.41 1.59 2qbi61 GLU 177 H 0.02 0.56 -0.03 -0.55 8.60 8.60 2qbi61 GLU 177 HA 0.01 0.00 0.53 -0.75 4.29 4.08 2qbi61 GLU 177 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 2qbi61 GLU 177 HB3 0.01 0.14 0.31 -0.04 1.99 2.40 2qbi61 GLU 177 HG2 0.01 -0.06 -0.22 -0.04 2.34 2.03 2qbi61 GLU 177 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.25 2qbi61 LYS 178 H 0.01 0.75 0.08 -0.55 8.42 8.71 2qbi61 LYS 178 HA 0.01 0.02 0.45 -0.75 4.32 4.04 2qbi61 LYS 178 HB2 0.01 0.04 0.08 -0.04 1.87 1.96 2qbi61 LYS 178 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 2qbi61 LYS 178 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 2qbi61 LYS 178 HG3 0.01 0.06 -0.10 -0.04 1.46 1.39 2qbi61 LYS 178 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 2qbi61 LYS 178 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.64 2qbi61 LYS 178 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.92 2qbi61 LYS 178 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2qbi61 LYS 179 H 0.02 0.64 -0.05 -0.55 8.42 8.47 2qbi61 LYS 179 HA 0.02 -0.05 0.37 -0.75 4.32 3.90 2qbi61 LYS 179 HB2 0.03 -0.06 0.10 -0.04 1.87 1.89 2qbi61 LYS 179 HB3 0.03 0.25 0.22 -0.04 1.79 2.25 2qbi61 LYS 179 HG2 0.06 -0.00 -0.03 -0.04 1.46 1.45 2qbi61 LYS 179 HG3 0.04 0.03 -0.29 -0.04 1.46 1.19 2qbi61 LYS 179 HD2 0.04 0.06 -0.10 -0.04 1.69 1.66 2qbi61 LYS 179 HD3 0.03 -0.16 0.00 -0.04 1.68 1.51 2qbi61 LYS 179 HE2 0.03 -0.07 -0.04 -0.04 2.99 2.87 2qbi61 LYS 179 HE3 0.03 -0.04 -0.19 -0.04 2.99 2.76 2qbi61 GLU 180 H 0.02 0.45 -0.42 -0.55 8.60 8.10 2qbi61 GLU 180 HA 0.02 -0.02 0.37 -0.75 4.29 3.90 2qbi61 GLU 180 HB2 0.02 0.41 0.28 -0.04 2.09 2.75 2qbi61 GLU 180 HB3 0.01 0.04 0.10 -0.04 1.99 2.10 2qbi61 GLU 180 HG2 0.01 -0.05 -0.03 -0.04 2.34 2.22 2qbi61 GLU 180 HG3 0.01 -0.03 0.08 -0.04 2.34 2.35 2qbi61 GLN 181 H 0.01 0.56 -0.06 -0.55 8.47 8.43 2qbi61 GLN 181 HA 0.01 0.00 0.35 -0.75 4.36 3.97 2qbi61 GLN 181 HB2 0.01 0.09 0.14 -0.04 2.15 2.35 2qbi61 GLN 181 HB3 0.01 -0.05 0.03 -0.04 2.02 1.96 2qbi61 GLN 181 HG2 0.01 -0.07 0.05 -0.04 2.40 2.34 2qbi61 GLN 181 HG3 0.01 0.52 0.19 -0.04 2.39 3.08 2qbi61 GLN 181 HE21 0.00 -0.05 -0.03 -0.04 6.97 6.86 2qbi61 GLN 181 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 2qbi61 GLU 182 H 0.01 0.55 -0.23 -0.55 8.60 8.38 2qbi61 GLU 182 HA 0.01 0.07 0.40 -0.75 4.29 4.02 2qbi61 GLU 182 HB2 0.01 0.31 0.23 -0.04 2.09 2.60 2qbi61 GLU 182 HB3 0.01 -0.24 0.05 -0.04 1.99 1.78 2qbi61 GLU 182 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.26 2qbi61 GLU 182 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 2qbi61 ILE 183 H 0.01 0.57 -0.07 -0.55 8.25 8.21 2qbi61 ILE 183 HA 0.01 -0.19 0.26 -0.75 4.18 3.51 2qbi61 ILE 183 HB 0.01 0.10 0.03 -0.04 1.89 1.99 2qbi61 ILE 183 HG12 0.02 -0.23 0.09 -0.04 1.49 1.32 2qbi61 ILE 183 HG13 0.02 0.11 -0.04 -0.04 1.21 1.25 2qbi61 ILE 183 HG23 0.01 0.01 -0.02 -0.04 0.93 0.89 2qbi61 ILE 183 HD13 0.02 0.04 -0.22 -0.04 0.88 0.68 2qbi61 LEU 184 H 0.01 0.43 -0.43 -0.55 8.37 7.84 2qbi61 LEU 184 HA 0.00 0.10 0.80 -0.75 4.35 4.50 2qbi61 LEU 184 HB2 0.00 0.04 0.07 -0.04 1.64 1.71 2qbi61 LEU 184 HB3 0.00 -0.09 0.18 -0.04 1.64 1.70 2qbi61 LEU 184 HG 0.00 0.02 -0.17 -0.04 1.64 1.45 2qbi61 LEU 184 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.78 2qbi61 LEU 184 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 2qbi61 GLY 185 H 0.01 0.39 -0.45 -0.55 8.43 7.83 2qbi61 GLY 185 HA2 0.00 0.13 0.74 -0.51 4.01 4.37 2qbi61 GLY 185 HA3 0.01 0.01 0.22 -0.51 4.01 3.74