============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 4 1.000 40.751 194.632-206.374 -99.200 -91.000 TRP 15 1.040 35.732 174.681-212.052 -99.200 -91.000 TRP6 15 1.020 35.093 172.594-211.141 -99.200 -91.000 TYR 16 0.840 43.619 176.143-212.485 -99.200 -91.000 HIS 40 0.900 46.366 180.950-206.911 -99.200 -91.000 TYR 44 0.840 43.367 195.023-201.520 -99.200 -91.000 HIS 47 0.900 36.358 191.568-197.914 -99.200 -91.000 TYR 53 0.840 35.067 176.544-208.328 -99.200 -91.000 TYR 74 0.840 43.843 160.745-190.851 -99.200 -91.000 TYR 75 0.840 43.179 159.567-181.906 -99.200 -91.000 HIS 76 0.900 34.376 160.459-185.704 -99.200 -91.000 HIS 77 0.900 32.498 161.959-178.319 -99.200 -91.000 HIS 80 0.900 25.338 160.259-179.660 -99.200 -91.000 PHE 89 1.000 47.637 157.355-195.386 -99.200 -91.000 PHE 119 1.000 36.034 170.174-197.978 -99.200 -91.000 TYR 125 0.840 35.652 163.298-209.099 -99.200 -91.000 HIS 130 0.900 38.263 165.015-214.505 -99.200 -91.000 HIS 132 0.900 32.966 167.637-210.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbkJ1 MET 1 HA 0.02 -0.03 0.17 -0.75 4.52 3.94 2qbkJ1 MET 1 HB2 0.03 -0.00 0.05 -0.04 2.15 2.18 2qbkJ1 MET 1 HB3 0.04 -0.16 0.09 -0.04 2.03 1.95 2qbkJ1 MET 1 HG2 0.03 0.10 -0.12 -0.04 2.63 2.60 2qbkJ1 MET 1 HG3 0.02 -0.01 -0.02 -0.04 2.56 2.51 2qbkJ1 MET 1 HE3 0.02 -0.01 -0.00 -0.04 2.10 2.07 2qbkJ1 LYS 2 H 0.05 0.09 -0.08 -0.55 8.42 7.92 2qbkJ1 LYS 2 HA 0.05 0.02 0.50 -0.75 4.32 4.13 2qbkJ1 LYS 2 HB2 0.03 0.07 0.06 -0.04 1.87 1.99 2qbkJ1 LYS 2 HB3 0.03 0.14 0.03 -0.04 1.79 1.95 2qbkJ1 LYS 2 HG2 0.03 -0.13 -0.22 -0.04 1.46 1.10 2qbkJ1 LYS 2 HG3 0.04 0.02 0.08 -0.04 1.46 1.55 2qbkJ1 LYS 2 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 2qbkJ1 LYS 2 HD3 0.02 0.03 -0.04 -0.04 1.68 1.64 2qbkJ1 LYS 2 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.86 2qbkJ1 LYS 2 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2qbkJ1 THR 3 H 0.11 0.08 0.09 -0.55 8.28 8.01 2qbkJ1 THR 3 HA 0.17 -0.02 0.37 -0.75 4.39 4.15 2qbkJ1 THR 3 HB 0.60 0.01 0.07 -0.04 4.32 4.96 2qbkJ1 THR 3 HG23 0.14 -0.01 0.07 -0.04 1.22 1.38 2qbkJ1 PHE 4 H 0.28 -0.02 0.15 -0.55 8.34 8.21 2qbkJ1 PHE 4 HA -0.21 0.09 0.31 -0.75 4.62 4.05 2qbkJ1 PHE 4 HB2 -0.17 -0.03 0.17 -0.04 3.15 3.09 2qbkJ1 PHE 4 HB3 -1.26 -0.00 0.05 -0.04 3.06 1.81 2qbkJ1 PHE 4 HD2 -0.24 0.06 0.07 -0.04 7.28 7.13 2qbkJ1 PHE 4 HE2 -0.08 0.07 0.03 -0.04 7.38 7.36 2qbkJ1 PHE 4 HZ -0.06 0.03 0.03 -0.04 7.32 7.27 2qbkJ1 THR 5 H -2.53 0.06 -0.02 -0.55 8.28 5.24 2qbkJ1 THR 5 HA -0.69 0.03 0.35 -0.75 4.39 3.33 2qbkJ1 THR 5 HB -0.15 0.17 0.28 -0.04 4.32 4.58 2qbkJ1 THR 5 HG23 -0.20 -0.02 -0.24 -0.04 1.22 0.71 2qbkJ1 ALA 6 H -0.80 0.43 0.24 -0.55 8.40 7.72 2qbkJ1 ALA 6 HA -0.43 -0.06 0.40 -0.75 4.34 3.49 2qbkJ1 ALA 6 HB3 -0.11 0.04 0.00 -0.04 1.41 1.30 2qbkJ1 LYS 7 H -0.08 0.11 0.18 -0.55 8.42 8.08 2qbkJ1 LYS 7 HA -0.07 0.26 0.79 -0.75 4.32 4.55 2qbkJ1 LYS 7 HB2 -0.01 -0.30 0.16 -0.04 1.87 1.69 2qbkJ1 LYS 7 HB3 -0.02 0.03 0.12 -0.04 1.79 1.88 2qbkJ1 LYS 7 HG2 -0.03 -0.02 0.14 -0.04 1.46 1.50 2qbkJ1 LYS 7 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.45 2qbkJ1 LYS 7 HD2 -0.06 -0.05 0.00 -0.04 1.69 1.55 2qbkJ1 LYS 7 HD3 -0.16 0.26 -0.28 -0.04 1.68 1.47 2qbkJ1 LYS 7 HE2 -0.14 0.09 0.01 -0.04 2.99 2.91 2qbkJ1 LYS 7 HE3 -0.09 -0.09 -0.01 -0.04 2.99 2.76 2qbkJ1 PRO 8 HA -0.01 0.12 0.26 -0.51 4.44 4.30 2qbkJ1 PRO 8 HB2 0.01 -0.02 0.00 -0.04 2.28 2.23 2qbkJ1 PRO 8 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2qbkJ1 PRO 8 HG2 0.02 0.02 0.08 -0.04 2.03 2.10 2qbkJ1 PRO 8 HG3 -0.00 0.09 0.07 -0.04 2.03 2.15 2qbkJ1 PRO 8 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 2qbkJ1 PRO 8 HD3 -0.02 0.30 0.26 -0.04 3.65 4.15 2qbkJ1 GLU 9 H 0.00 -0.11 -0.77 -0.55 8.60 7.18 2qbkJ1 GLU 9 HA 0.02 0.20 0.80 -0.75 4.29 4.56 2qbkJ1 GLU 9 HB2 0.01 -0.08 0.06 -0.04 2.09 2.05 2qbkJ1 GLU 9 HB3 0.02 0.02 -0.00 -0.04 1.99 1.99 2qbkJ1 GLU 9 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.29 2qbkJ1 GLU 9 HG3 0.02 0.06 -0.06 -0.04 2.34 2.31 2qbkJ1 THR 10 H 0.02 -0.03 -0.00 -0.55 8.28 7.72 2qbkJ1 THR 10 HA 0.04 0.11 0.49 -0.75 4.39 4.27 2qbkJ1 THR 10 HB 0.06 0.01 0.18 -0.04 4.32 4.53 2qbkJ1 THR 10 HG23 0.03 -0.02 0.06 -0.04 1.22 1.25 2qbkJ1 VAL 11 H 0.04 0.67 -0.22 -0.55 8.24 8.18 2qbkJ1 VAL 11 HA 0.05 0.10 0.85 -0.75 4.13 4.38 2qbkJ1 VAL 11 HB 0.06 0.04 -0.10 -0.04 2.12 2.08 2qbkJ1 VAL 11 HG13 0.04 0.01 -0.02 -0.04 0.97 0.97 2qbkJ1 VAL 11 HG23 0.02 -0.01 -0.44 -0.04 0.95 0.47 2qbkJ1 LYS 12 H 0.08 0.11 0.12 -0.55 8.42 8.17 2qbkJ1 LYS 12 HA 0.09 0.15 0.76 -0.75 4.32 4.56 2qbkJ1 LYS 12 HB2 0.10 -0.01 -0.10 -0.04 1.87 1.82 2qbkJ1 LYS 12 HB3 0.08 -0.02 -0.00 -0.04 1.79 1.81 2qbkJ1 LYS 12 HG2 0.08 -0.02 0.19 -0.04 1.46 1.67 2qbkJ1 LYS 12 HG3 0.11 0.10 0.01 -0.04 1.46 1.63 2qbkJ1 LYS 12 HD2 0.09 -0.04 -0.00 -0.04 1.69 1.70 2qbkJ1 LYS 12 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.68 2qbkJ1 LYS 12 HE2 0.08 0.04 0.03 -0.04 2.99 3.10 2qbkJ1 LYS 12 HE3 0.07 -0.05 0.02 -0.04 2.99 2.98 2qbkJ1 ARG 13 H 0.11 0.12 0.05 -0.55 8.46 8.19 2qbkJ1 ARG 13 HA 0.12 0.50 0.38 -0.75 4.34 4.59 2qbkJ1 ARG 13 HB2 0.29 0.02 0.21 -0.04 1.90 2.37 2qbkJ1 ARG 13 HB3 0.57 0.06 -0.06 -0.04 1.80 2.33 2qbkJ1 ARG 13 HG2 0.15 -0.19 -0.50 -0.04 1.67 1.08 2qbkJ1 ARG 13 HG3 0.29 -0.05 -0.19 -0.04 1.67 1.69 2qbkJ1 ARG 13 HD2 0.13 -0.06 -0.05 -0.04 3.22 3.20 2qbkJ1 ARG 13 HD3 0.01 0.41 -0.01 -0.04 3.22 3.59 2qbkJ1 ASP 14 H 0.25 0.35 0.21 -0.55 8.40 8.66 2qbkJ1 ASP 14 HA 0.17 -0.02 0.38 -0.75 4.63 4.40 2qbkJ1 ASP 14 HB2 0.43 0.13 0.20 -0.04 2.71 3.43 2qbkJ1 ASP 14 HB3 0.03 -0.02 0.00 -0.04 2.70 2.67 2qbkJ1 TRP 15 H 0.21 0.15 0.12 -0.55 7.97 7.90 2qbkJ1 TRP 15 HA 0.20 0.14 0.70 -0.75 4.62 4.91 2qbkJ1 TRP 15 HB2 -0.10 0.06 0.03 -0.04 3.23 3.18 2qbkJ1 TRP 15 HB3 -0.03 -0.01 -0.09 -0.04 3.23 3.07 2qbkJ1 TRP 15 HD1 -0.21 -0.08 -0.16 -0.04 7.22 6.73 2qbkJ1 TRP 15 HE1 -1.16 0.02 -0.07 -0.04 10.20 8.95 2qbkJ1 TRP 15 HE3 0.06 -0.02 -0.01 -0.04 7.59 7.58 2qbkJ1 TRP 15 HZ2 -0.41 0.01 -0.02 -0.04 7.44 6.97 2qbkJ1 TRP 15 HZ3 0.02 -0.13 -0.01 -0.04 7.13 6.96 2qbkJ1 TRP 15 HH2 -0.43 -0.02 -0.01 -0.04 7.19 6.68 2qbkJ1 TYR 16 H 0.29 0.33 -0.03 -0.55 8.29 8.33 2qbkJ1 TYR 16 HA 0.12 0.16 0.52 -0.75 4.56 4.61 2qbkJ1 TYR 16 HB2 0.02 -0.17 -0.15 -0.04 3.06 2.72 2qbkJ1 TYR 16 HB3 0.03 -0.00 0.01 -0.04 2.98 2.97 2qbkJ1 TYR 16 HD2 0.03 0.06 -0.25 -0.04 7.15 6.94 2qbkJ1 TYR 16 HE2 0.03 0.11 -0.09 -0.04 6.85 6.87 2qbkJ1 VAL 17 H 0.19 0.36 -0.06 -0.55 8.24 8.18 2qbkJ1 VAL 17 HA 0.06 0.21 0.68 -0.75 4.13 4.32 2qbkJ1 VAL 17 HB -0.00 -0.02 -0.17 -0.04 2.12 1.89 2qbkJ1 VAL 17 HG13 -0.20 -0.01 -0.18 -0.04 0.97 0.54 2qbkJ1 VAL 17 HG23 -0.04 0.01 -0.28 -0.04 0.95 0.59 2qbkJ1 VAL 18 H 0.01 0.65 0.19 -0.55 8.24 8.54 2qbkJ1 VAL 18 HA 0.01 0.16 0.78 -0.75 4.13 4.33 2qbkJ1 VAL 18 HB 0.01 0.08 -0.27 -0.04 2.12 1.90 2qbkJ1 VAL 18 HG13 0.02 -0.01 -0.31 -0.04 0.97 0.63 2qbkJ1 VAL 18 HG23 0.01 0.00 -0.06 -0.04 0.95 0.86 2qbkJ1 ASP 19 H 0.01 0.26 0.14 -0.55 8.40 8.26 2qbkJ1 ASP 19 HA 0.02 -0.00 1.05 -0.75 4.63 4.94 2qbkJ1 ASP 19 HB2 0.00 0.08 0.02 -0.04 2.71 2.78 2qbkJ1 ASP 19 HB3 0.01 0.06 0.22 -0.04 2.70 2.94 2qbkJ1 ALA 20 H 0.03 0.08 0.05 -0.55 8.40 8.01 2qbkJ1 ALA 20 HA 0.03 0.08 0.53 -0.75 4.34 4.22 2qbkJ1 ALA 20 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 2qbkJ1 THR 21 H 0.02 0.32 0.14 -0.55 8.28 8.21 2qbkJ1 THR 21 HA 0.04 0.32 0.60 -0.75 4.39 4.59 2qbkJ1 THR 21 HB 0.02 -0.17 0.25 -0.04 4.32 4.38 2qbkJ1 THR 21 HG23 0.02 0.05 0.01 -0.04 1.22 1.26 2qbkJ1 GLY 22 H 0.02 0.12 0.18 -0.55 8.43 8.20 2qbkJ1 GLY 22 HA2 0.02 0.12 0.39 -0.51 4.01 4.03 2qbkJ1 GLY 22 HA3 0.01 0.02 0.36 -0.51 4.01 3.89 2qbkJ1 LYS 23 H 0.02 -0.19 -0.83 -0.55 8.42 6.87 2qbkJ1 LYS 23 HA 0.01 0.06 0.35 -0.75 4.32 3.98 2qbkJ1 LYS 23 HB2 0.03 0.03 -0.08 -0.04 1.87 1.81 2qbkJ1 LYS 23 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 2qbkJ1 LYS 23 HG2 0.02 -0.23 0.12 -0.04 1.46 1.33 2qbkJ1 LYS 23 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 2qbkJ1 LYS 23 HD2 0.01 0.07 -0.00 -0.04 1.69 1.72 2qbkJ1 LYS 23 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2qbkJ1 LYS 23 HE2 0.01 0.12 0.16 -0.04 2.99 3.24 2qbkJ1 LYS 23 HE3 0.01 -0.07 0.00 -0.04 2.99 2.89 2qbkJ1 THR 24 H 0.01 0.10 0.12 -0.55 8.28 7.96 2qbkJ1 THR 24 HA 0.00 0.09 0.35 -0.75 4.39 4.08 2qbkJ1 THR 24 HB -0.01 0.05 0.09 -0.04 4.32 4.40 2qbkJ1 THR 24 HG23 -0.00 -0.00 0.04 -0.04 1.22 1.21 2qbkJ1 LEU 25 H 0.03 -0.13 -0.53 -0.55 8.37 7.19 2qbkJ1 LEU 25 HA 0.05 -0.10 0.28 -0.75 4.35 3.84 2qbkJ1 LEU 25 HB2 0.10 0.12 -0.13 -0.04 1.64 1.70 2qbkJ1 LEU 25 HB3 0.06 0.42 0.08 -0.04 1.64 2.16 2qbkJ1 LEU 25 HG 0.21 0.10 0.02 -0.04 1.64 1.93 2qbkJ1 LEU 25 HD13 0.09 0.01 -0.14 -0.04 0.93 0.85 2qbkJ1 LEU 25 HD23 0.10 -0.20 0.14 -0.04 0.89 0.89 2qbkJ1 GLY 26 H 0.05 0.20 0.13 -0.55 8.43 8.28 2qbkJ1 GLY 26 HA2 0.04 0.13 0.46 -0.51 4.01 4.13 2qbkJ1 GLY 26 HA3 0.03 0.27 0.47 -0.51 4.01 4.27 2qbkJ1 ARG 27 H 0.02 0.96 0.14 -0.55 8.46 9.02 2qbkJ1 ARG 27 HA 0.01 0.10 0.34 -0.75 4.34 4.03 2qbkJ1 ARG 27 HB2 0.01 -0.04 -0.03 -0.04 1.90 1.80 2qbkJ1 ARG 27 HB3 0.00 0.01 0.01 -0.04 1.80 1.78 2qbkJ1 ARG 27 HG2 0.00 0.01 0.05 -0.04 1.67 1.70 2qbkJ1 ARG 27 HG3 0.00 0.08 0.07 -0.04 1.67 1.79 2qbkJ1 ARG 27 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 2qbkJ1 ARG 27 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 2qbkJ1 LEU 28 H 0.02 -0.13 -0.98 -0.55 8.37 6.73 2qbkJ1 LEU 28 HA 0.01 0.28 0.68 -0.75 4.35 4.56 2qbkJ1 LEU 28 HB2 0.01 0.07 -0.03 -0.04 1.64 1.65 2qbkJ1 LEU 28 HB3 0.02 -0.14 -0.09 -0.04 1.64 1.39 2qbkJ1 LEU 28 HG 0.02 0.06 -0.55 -0.04 1.64 1.14 2qbkJ1 LEU 28 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 2qbkJ1 LEU 28 HD23 0.04 -0.07 -0.04 -0.04 0.89 0.78 2qbkJ1 ALA 29 H 0.03 -0.16 -0.19 -0.55 8.40 7.53 2qbkJ1 ALA 29 HA 0.03 0.04 0.33 -0.75 4.34 3.98 2qbkJ1 ALA 29 HB3 0.04 0.04 0.06 -0.04 1.41 1.50 2qbkJ1 THR 30 H 0.02 0.86 -0.08 -0.55 8.28 8.52 2qbkJ1 THR 30 HA 0.01 0.06 0.31 -0.75 4.39 4.02 2qbkJ1 THR 30 HB 0.01 0.02 0.04 -0.04 4.32 4.35 2qbkJ1 THR 30 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.05 2qbkJ1 GLU 31 H 0.01 0.17 -0.46 -0.55 8.60 7.77 2qbkJ1 GLU 31 HA 0.01 0.01 0.33 -0.75 4.29 3.89 2qbkJ1 GLU 31 HB2 -0.00 0.04 0.10 -0.04 2.09 2.19 2qbkJ1 GLU 31 HB3 -0.01 0.05 0.09 -0.04 1.99 2.08 2qbkJ1 GLU 31 HG2 -0.03 0.11 -0.04 -0.04 2.34 2.34 2qbkJ1 GLU 31 HG3 -0.03 -0.07 -0.14 -0.04 2.34 2.07 2qbkJ1 LEU 32 H 0.00 0.64 -0.05 -0.55 8.37 8.42 2qbkJ1 LEU 32 HA -0.02 -0.08 0.29 -0.75 4.35 3.79 2qbkJ1 LEU 32 HB2 0.02 0.19 0.26 -0.04 1.64 2.07 2qbkJ1 LEU 32 HB3 0.01 0.02 -0.03 -0.04 1.64 1.59 2qbkJ1 LEU 32 HG 0.01 0.10 -0.16 -0.04 1.64 1.55 2qbkJ1 LEU 32 HD13 0.03 -0.05 -0.12 -0.04 0.93 0.75 2qbkJ1 LEU 32 HD23 -0.00 -0.02 -0.15 -0.04 0.89 0.68 2qbkJ1 ALA 33 H 0.01 0.86 -0.05 -0.55 8.40 8.68 2qbkJ1 ALA 33 HA 0.01 0.00 0.34 -0.75 4.34 3.94 2qbkJ1 ALA 33 HB3 0.01 0.03 0.02 -0.04 1.41 1.44 2qbkJ1 ARG 34 H 0.00 0.82 -0.01 -0.55 8.46 8.72 2qbkJ1 ARG 34 HA -0.02 -0.04 0.37 -0.75 4.34 3.90 2qbkJ1 ARG 34 HB2 0.01 0.11 0.13 -0.04 1.90 2.11 2qbkJ1 ARG 34 HB3 0.04 0.08 0.13 -0.04 1.80 2.01 2qbkJ1 ARG 34 HG2 -0.01 -0.06 0.08 -0.04 1.67 1.65 2qbkJ1 ARG 34 HG3 0.01 0.02 -0.01 -0.04 1.67 1.65 2qbkJ1 ARG 34 HD2 0.11 -0.10 -0.17 -0.04 3.22 3.02 2qbkJ1 ARG 34 HD3 0.04 -0.00 -0.08 -0.04 3.22 3.14 2qbkJ1 ARG 35 H 0.01 0.73 -0.32 -0.55 8.46 8.33 2qbkJ1 ARG 35 HA 0.22 -0.07 0.54 -0.75 4.34 4.27 2qbkJ1 ARG 35 HB2 -0.02 0.16 0.16 -0.04 1.90 2.16 2qbkJ1 ARG 35 HB3 -0.04 -0.04 0.06 -0.04 1.80 1.74 2qbkJ1 ARG 35 HG2 -0.20 -0.08 -0.02 -0.04 1.67 1.33 2qbkJ1 ARG 35 HG3 0.04 -0.02 0.07 -0.04 1.67 1.72 2qbkJ1 ARG 35 HD2 0.06 -0.02 -0.06 -0.04 3.22 3.16 2qbkJ1 ARG 35 HD3 -0.12 -0.01 -0.11 -0.04 3.22 2.95 2qbkJ1 LEU 36 H -0.04 0.60 0.15 -0.55 8.37 8.53 2qbkJ1 LEU 36 HA -0.13 0.02 0.29 -0.75 4.35 3.77 2qbkJ1 LEU 36 HB2 -0.03 0.03 0.14 -0.04 1.64 1.74 2qbkJ1 LEU 36 HB3 -0.07 0.04 -0.08 -0.04 1.64 1.49 2qbkJ1 LEU 36 HG -0.05 0.03 -0.02 -0.04 1.64 1.56 2qbkJ1 LEU 36 HD13 -0.21 0.01 -0.01 -0.04 0.93 0.68 2qbkJ1 LEU 36 HD23 -0.05 -0.05 -0.14 -0.04 0.89 0.62 2qbkJ1 ARG 37 H -0.06 0.56 -0.31 -0.55 8.46 8.10 2qbkJ1 ARG 37 HA -0.06 0.09 0.57 -0.75 4.34 4.18 2qbkJ1 ARG 37 HB2 -0.04 0.04 -0.00 -0.04 1.90 1.86 2qbkJ1 ARG 37 HB3 -0.06 -0.07 0.02 -0.04 1.80 1.66 2qbkJ1 ARG 37 HG2 -0.05 0.01 -0.01 -0.04 1.67 1.57 2qbkJ1 ARG 37 HG3 -0.03 0.00 0.02 -0.04 1.67 1.62 2qbkJ1 ARG 37 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.15 2qbkJ1 ARG 37 HD3 -0.03 -0.05 -0.05 -0.04 3.22 3.04 2qbkJ1 GLY 38 H -0.16 0.31 -0.18 -0.55 8.43 7.86 2qbkJ1 GLY 38 HA2 -0.55 -0.02 0.31 -0.51 4.01 3.24 2qbkJ1 GLY 38 HA3 -0.20 0.09 0.16 -0.51 4.01 3.55 2qbkJ1 LYS 39 H -0.19 0.38 0.05 -0.55 8.42 8.11 2qbkJ1 LYS 39 HA -0.09 0.07 0.35 -0.75 4.32 3.90 2qbkJ1 LYS 39 HB2 -0.06 0.02 0.05 -0.04 1.87 1.84 2qbkJ1 LYS 39 HB3 -0.05 -0.04 0.09 -0.04 1.79 1.75 2qbkJ1 LYS 39 HG2 -0.01 -0.03 -0.08 -0.04 1.46 1.30 2qbkJ1 LYS 39 HG3 -0.02 0.04 -0.06 -0.04 1.46 1.38 2qbkJ1 LYS 39 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 2qbkJ1 LYS 39 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.61 2qbkJ1 LYS 39 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2qbkJ1 LYS 39 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 2qbkJ1 HIS 40 H -0.30 0.08 -0.14 -0.55 8.41 7.50 2qbkJ1 HIS 40 HA -0.01 0.04 0.36 -0.75 4.63 4.27 2qbkJ1 HIS 40 HB2 -0.02 0.01 -0.03 -0.04 3.26 3.18 2qbkJ1 HIS 40 HB3 -0.03 -0.03 0.04 -0.04 3.20 3.13 2qbkJ1 HIS 40 HD2 -0.07 -0.01 -0.12 -0.04 6.97 6.72 2qbkJ1 HIS 40 HE1 -0.01 0.11 -0.00 -0.04 7.75 7.80 2qbkJ1 LYS 41 H -0.33 0.05 -0.36 -0.55 8.42 7.22 2qbkJ1 LYS 41 HA 0.15 0.05 0.34 -0.75 4.32 4.11 2qbkJ1 LYS 41 HB2 -0.04 0.19 -0.01 -0.04 1.87 1.98 2qbkJ1 LYS 41 HB3 0.07 -0.29 0.15 -0.04 1.79 1.67 2qbkJ1 LYS 41 HG2 0.17 -0.02 0.01 -0.04 1.46 1.58 2qbkJ1 LYS 41 HG3 0.48 -0.09 -0.02 -0.04 1.46 1.79 2qbkJ1 LYS 41 HD2 0.05 0.09 -0.00 -0.04 1.69 1.79 2qbkJ1 LYS 41 HD3 0.10 -0.02 0.01 -0.04 1.68 1.72 2qbkJ1 LYS 41 HE2 0.19 -0.08 -0.05 -0.04 2.99 3.01 2qbkJ1 LYS 41 HE3 0.39 -0.08 -0.02 -0.04 2.99 3.23 2qbkJ1 ALA 42 H 0.06 0.15 0.00 -0.55 8.40 8.07 2qbkJ1 ALA 42 HA 0.06 0.18 0.74 -0.75 4.34 4.57 2qbkJ1 ALA 42 HB3 0.05 0.00 0.16 -0.04 1.41 1.59 2qbkJ1 GLU 43 H 0.02 0.45 -0.55 -0.55 8.60 7.97 2qbkJ1 GLU 43 HA 0.02 0.08 0.16 -0.75 4.29 3.79 2qbkJ1 GLU 43 HB2 -0.06 0.42 0.05 -0.04 2.09 2.45 2qbkJ1 GLU 43 HB3 -0.00 -0.06 -0.04 -0.04 1.99 1.85 2qbkJ1 GLU 43 HG2 -0.03 0.07 -0.04 -0.04 2.34 2.29 2qbkJ1 GLU 43 HG3 -0.05 -0.02 -0.30 -0.04 2.34 1.92 2qbkJ1 TYR 44 H 0.23 0.02 -0.94 -0.55 8.29 7.05 2qbkJ1 TYR 44 HA 0.04 -0.06 0.27 -0.75 4.56 4.06 2qbkJ1 TYR 44 HB2 0.13 -0.02 0.06 -0.04 3.06 3.18 2qbkJ1 TYR 44 HB3 0.37 0.04 0.15 -0.04 2.98 3.50 2qbkJ1 TYR 44 HD2 0.11 0.05 -0.30 -0.04 7.15 6.97 2qbkJ1 TYR 44 HE2 0.09 -0.08 -0.06 -0.04 6.85 6.76 2qbkJ1 THR 45 H 0.15 0.07 0.32 -0.55 8.28 8.27 2qbkJ1 THR 45 HA -0.09 -0.04 0.34 -0.75 4.39 3.85 2qbkJ1 THR 45 HB -0.28 -0.09 0.62 -0.04 4.32 4.54 2qbkJ1 THR 45 HG23 -0.07 0.02 -0.35 -0.04 1.22 0.78 2qbkJ1 PRO 46 HA -0.02 0.15 0.41 -0.51 4.44 4.48 2qbkJ1 PRO 46 HB2 0.08 0.01 0.01 -0.04 2.28 2.34 2qbkJ1 PRO 46 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 2qbkJ1 PRO 46 HG2 0.03 0.04 0.07 -0.04 2.03 2.12 2qbkJ1 PRO 46 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 2qbkJ1 PRO 46 HD2 0.15 0.14 0.17 -0.04 3.68 4.10 2qbkJ1 PRO 46 HD3 0.12 -0.19 0.29 -0.04 3.65 3.83 2qbkJ1 HIS 47 H -0.24 0.02 -0.76 -0.55 8.41 6.88 2qbkJ1 HIS 47 HA -0.01 0.12 0.73 -0.75 4.63 4.72 2qbkJ1 HIS 47 HB2 -0.01 -0.02 0.16 -0.04 3.26 3.36 2qbkJ1 HIS 47 HB3 -0.00 -0.05 -0.01 -0.04 3.20 3.10 2qbkJ1 HIS 47 HD2 0.02 -0.07 -0.05 -0.04 6.97 6.83 2qbkJ1 HIS 47 HE1 -0.07 0.06 -0.05 -0.04 7.75 7.65 2qbkJ1 VAL 48 H -0.15 0.55 -0.22 -0.55 8.24 7.87 2qbkJ1 VAL 48 HA -0.06 0.05 0.69 -0.75 4.13 4.06 2qbkJ1 VAL 48 HB -0.22 0.07 -0.06 -0.04 2.12 1.86 2qbkJ1 VAL 48 HG13 -0.07 -0.02 -0.42 -0.04 0.97 0.42 2qbkJ1 VAL 48 HG23 -0.24 0.01 -0.28 -0.04 0.95 0.40 2qbkJ1 ASP 49 H -0.03 0.12 0.04 -0.55 8.40 7.98 2qbkJ1 ASP 49 HA -0.06 0.09 0.55 -0.75 4.63 4.46 2qbkJ1 ASP 49 HB2 -0.04 -0.05 0.05 -0.04 2.71 2.64 2qbkJ1 ASP 49 HB3 -0.03 -0.01 0.19 -0.04 2.70 2.80 2qbkJ1 THR 50 H -0.06 0.39 0.27 -0.55 8.28 8.32 2qbkJ1 THR 50 HA -0.01 0.07 0.68 -0.75 4.39 4.37 2qbkJ1 THR 50 HB -0.01 -0.14 0.06 -0.04 4.32 4.19 2qbkJ1 THR 50 HG23 -0.02 0.02 -0.19 -0.04 1.22 0.99 2qbkJ1 GLY 51 H -0.09 0.04 -0.26 -0.55 8.43 7.58 2qbkJ1 GLY 51 HA2 -0.12 -0.13 0.22 -0.51 4.01 3.47 2qbkJ1 GLY 51 HA3 -0.12 0.31 0.02 -0.51 4.01 3.71 2qbkJ1 ASP 52 H 0.01 0.20 0.10 -0.55 8.40 8.16 2qbkJ1 ASP 52 HA 0.13 0.64 0.59 -0.75 4.63 5.24 2qbkJ1 ASP 52 HB2 -0.01 -0.20 0.11 -0.04 2.71 2.56 2qbkJ1 ASP 52 HB3 0.19 -0.14 0.20 -0.04 2.70 2.91 2qbkJ1 TYR 53 H 0.08 -0.03 0.07 -0.55 8.29 7.86 2qbkJ1 TYR 53 HA -0.44 0.15 0.35 -0.75 4.56 3.87 2qbkJ1 TYR 53 HB2 -0.66 0.21 -0.43 -0.04 3.06 2.14 2qbkJ1 TYR 53 HB3 -2.14 -0.14 0.10 -0.04 2.98 0.76 2qbkJ1 TYR 53 HD2 -0.61 -0.03 -0.21 -0.04 7.15 6.25 2qbkJ1 TYR 53 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.77 2qbkJ1 ILE 54 H -0.09 0.09 -0.02 -0.55 8.25 7.68 2qbkJ1 ILE 54 HA 0.07 -0.04 0.25 -0.75 4.18 3.71 2qbkJ1 ILE 54 HB -0.08 0.01 -0.02 -0.04 1.89 1.76 2qbkJ1 ILE 54 HG12 -0.03 -0.03 -0.20 -0.04 1.49 1.18 2qbkJ1 ILE 54 HG13 -0.01 -0.01 -0.58 -0.04 1.21 0.56 2qbkJ1 ILE 54 HG23 -0.08 0.02 -0.01 -0.04 0.93 0.83 2qbkJ1 ILE 54 HD13 0.03 -0.05 -0.31 -0.04 0.88 0.50 2qbkJ1 ILE 55 H 0.07 0.19 -0.01 -0.55 8.25 7.95 2qbkJ1 ILE 55 HA 0.03 0.01 0.99 -0.75 4.18 4.45 2qbkJ1 ILE 55 HB 0.29 -0.01 0.03 -0.04 1.89 2.17 2qbkJ1 ILE 55 HG12 0.22 0.39 0.29 -0.04 1.49 2.35 2qbkJ1 ILE 55 HG13 0.09 -0.20 0.26 -0.04 1.21 1.33 2qbkJ1 ILE 55 HG23 0.12 0.07 -0.05 -0.04 0.93 1.03 2qbkJ1 ILE 55 HD13 0.36 -0.02 0.01 -0.04 0.88 1.19 2qbkJ1 VAL 56 H 0.05 0.28 -0.07 -0.55 8.24 7.95 2qbkJ1 VAL 56 HA 0.04 -0.08 0.34 -0.75 4.13 3.67 2qbkJ1 VAL 56 HB 0.06 0.15 0.03 -0.04 2.12 2.31 2qbkJ1 VAL 56 HG13 0.05 -0.03 -0.07 -0.04 0.97 0.88 2qbkJ1 VAL 56 HG23 0.03 0.00 -0.04 -0.04 0.95 0.90 2qbkJ1 LEU 57 H 0.04 -0.30 0.18 -0.55 8.37 7.75 2qbkJ1 LEU 57 HA 0.08 0.32 0.96 -0.75 4.35 4.96 2qbkJ1 LEU 57 HB2 -0.02 0.25 0.02 -0.04 1.64 1.85 2qbkJ1 LEU 57 HB3 0.01 -0.35 0.39 -0.04 1.64 1.65 2qbkJ1 LEU 57 HG 0.02 -0.31 0.09 -0.04 1.64 1.40 2qbkJ1 LEU 57 HD13 -0.06 0.03 -0.01 -0.04 0.93 0.84 2qbkJ1 LEU 57 HD23 -0.02 0.04 0.00 -0.04 0.89 0.87 2qbkJ1 ASN 58 H 0.03 -0.02 0.13 -0.55 8.53 8.12 2qbkJ1 ASN 58 HA 0.05 0.20 0.36 -0.75 4.76 4.61 2qbkJ1 ASN 58 HB2 0.03 -0.16 -0.05 -0.04 2.88 2.66 2qbkJ1 ASN 58 HB3 0.03 0.13 -0.08 -0.04 2.79 2.83 2qbkJ1 ASN 58 HD21 0.02 0.05 -0.08 -0.04 7.03 6.97 2qbkJ1 ASN 58 HD22 0.02 0.09 -0.07 -0.04 7.74 7.74 2qbkJ1 ALA 59 H 0.04 -0.03 -0.09 -0.55 8.40 7.77 2qbkJ1 ALA 59 HA 0.05 0.04 0.44 -0.75 4.34 4.12 2qbkJ1 ALA 59 HB3 0.03 0.10 -0.09 -0.04 1.41 1.41 2qbkJ1 ASP 60 H 0.03 1.17 -0.09 -0.55 8.40 8.96 2qbkJ1 ASP 60 HA -0.00 0.05 0.41 -0.75 4.63 4.33 2qbkJ1 ASP 60 HB2 -0.01 0.02 0.21 -0.04 2.71 2.90 2qbkJ1 ASP 60 HB3 0.00 0.05 0.24 -0.04 2.70 2.95 2qbkJ1 LYS 61 H 0.05 -0.05 -1.48 -0.55 8.42 6.38 2qbkJ1 LYS 61 HA 0.06 0.19 0.61 -0.75 4.32 4.42 2qbkJ1 LYS 61 HB2 0.04 -0.15 -0.10 -0.04 1.87 1.61 2qbkJ1 LYS 61 HB3 0.04 -0.06 0.11 -0.04 1.79 1.84 2qbkJ1 LYS 61 HG2 0.03 0.13 -0.06 -0.04 1.46 1.52 2qbkJ1 LYS 61 HG3 0.03 -0.00 -0.45 -0.04 1.46 0.99 2qbkJ1 LYS 61 HD2 0.02 -0.10 -0.08 -0.04 1.69 1.49 2qbkJ1 LYS 61 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 2qbkJ1 LYS 61 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 2qbkJ1 LYS 61 HE3 0.02 0.06 -0.04 -0.04 2.99 2.99 2qbkJ1 VAL 62 H 0.10 0.53 0.10 -0.55 8.24 8.42 2qbkJ1 VAL 62 HA 0.06 0.35 0.77 -0.75 4.13 4.55 2qbkJ1 VAL 62 HB 0.07 -0.08 0.18 -0.04 2.12 2.25 2qbkJ1 VAL 62 HG13 0.17 0.09 0.09 -0.04 0.97 1.28 2qbkJ1 VAL 62 HG23 0.07 0.00 -0.15 -0.04 0.95 0.83 2qbkJ1 ALA 63 H 0.04 0.48 0.17 -0.55 8.40 8.54 2qbkJ1 ALA 63 HA 0.01 0.01 0.35 -0.75 4.34 3.95 2qbkJ1 ALA 63 HB3 -0.00 -0.06 0.04 -0.04 1.41 1.34 2qbkJ1 VAL 64 H -0.10 -0.27 0.24 -0.55 8.24 7.56 2qbkJ1 VAL 64 HA -0.09 0.31 0.66 -0.75 4.13 4.26 2qbkJ1 VAL 64 HB -0.66 0.13 -0.27 -0.04 2.12 1.29 2qbkJ1 VAL 64 HG13 -0.44 0.04 -0.17 -0.04 0.97 0.36 2qbkJ1 VAL 64 HG23 -0.33 -0.01 0.03 -0.04 0.95 0.60 2qbkJ1 THR 65 H -0.09 -0.21 0.20 -0.55 8.28 7.63 2qbkJ1 THR 65 HA -0.06 -0.00 0.44 -0.75 4.39 4.02 2qbkJ1 THR 65 HB -0.04 0.01 -0.24 -0.04 4.32 4.00 2qbkJ1 THR 65 HG23 -0.05 0.11 0.01 -0.04 1.22 1.25 2qbkJ1 GLY 66 H -0.04 0.09 0.17 -0.55 8.43 8.10 2qbkJ1 GLY 66 HA2 -0.04 0.07 0.38 -0.51 4.01 3.91 2qbkJ1 GLY 66 HA3 -0.05 0.09 0.42 -0.51 4.01 3.96 2qbkJ1 ASN 67 H -0.04 0.20 0.17 -0.55 8.53 8.31 2qbkJ1 ASN 67 HA -0.04 0.15 0.55 -0.75 4.76 4.66 2qbkJ1 ASN 67 HB2 -0.03 0.07 0.09 -0.04 2.88 2.97 2qbkJ1 ASN 67 HB3 -0.02 -0.00 0.14 -0.04 2.79 2.87 2qbkJ1 ASN 67 HD21 -0.02 0.04 0.02 -0.04 7.03 7.03 2qbkJ1 ASN 67 HD22 -0.02 0.02 0.07 -0.04 7.74 7.76 2qbkJ1 LYS 68 H -0.09 0.24 -0.49 -0.55 8.42 7.53 2qbkJ1 LYS 68 HA -0.08 0.13 0.09 -0.75 4.32 3.70 2qbkJ1 LYS 68 HB2 -0.25 0.10 -0.07 -0.04 1.87 1.61 2qbkJ1 LYS 68 HB3 -0.18 -0.06 -0.05 -0.04 1.79 1.46 2qbkJ1 LYS 68 HG2 -0.08 -0.05 0.02 -0.04 1.46 1.31 2qbkJ1 LYS 68 HG3 -0.09 -0.02 0.04 -0.04 1.46 1.35 2qbkJ1 LYS 68 HD2 -0.12 0.50 0.11 -0.04 1.69 2.14 2qbkJ1 LYS 68 HD3 -0.09 -0.12 0.04 -0.04 1.68 1.47 2qbkJ1 LYS 68 HE2 -0.05 -0.09 0.01 -0.04 2.99 2.83 2qbkJ1 LYS 68 HE3 -0.06 -0.10 -0.05 -0.04 2.99 2.73 2qbkJ1 ARG 69 H -0.20 0.25 -0.40 -0.55 8.46 7.56 2qbkJ1 ARG 69 HA -0.35 0.04 0.24 -0.75 4.34 3.51 2qbkJ1 ARG 69 HB2 -0.12 0.03 0.00 -0.04 1.90 1.77 2qbkJ1 ARG 69 HB3 -0.02 0.03 -0.11 -0.04 1.80 1.65 2qbkJ1 ARG 69 HG2 0.02 0.01 -0.04 -0.04 1.67 1.62 2qbkJ1 ARG 69 HG3 0.13 -0.00 -0.00 -0.04 1.67 1.75 2qbkJ1 ARG 69 HD2 -0.58 -0.02 -0.06 -0.04 3.22 2.52 2qbkJ1 ARG 69 HD3 -0.15 -0.07 -0.04 -0.04 3.22 2.92 2qbkJ1 THR 70 H -0.02 0.52 -0.42 -0.55 8.28 7.81 2qbkJ1 THR 70 HA 0.06 0.08 0.99 -0.75 4.39 4.77 2qbkJ1 THR 70 HB 0.02 -0.01 0.08 -0.04 4.32 4.37 2qbkJ1 THR 70 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 2qbkJ1 ASP 71 H -0.02 0.38 0.09 -0.55 8.40 8.30 2qbkJ1 ASP 71 HA -0.00 0.23 0.98 -0.75 4.63 5.08 2qbkJ1 ASP 71 HB2 -0.03 -0.10 -0.15 -0.04 2.71 2.40 2qbkJ1 ASP 71 HB3 -0.02 0.01 0.18 -0.04 2.70 2.82 2qbkJ1 LYS 72 H 0.02 0.03 -0.22 -0.55 8.42 7.69 2qbkJ1 LYS 72 HA -0.10 0.18 0.73 -0.75 4.32 4.38 2qbkJ1 LYS 72 HB2 0.13 0.09 0.17 -0.04 1.87 2.22 2qbkJ1 LYS 72 HB3 -0.04 -0.05 0.22 -0.04 1.79 1.89 2qbkJ1 LYS 72 HG2 -0.03 0.05 0.00 -0.04 1.46 1.45 2qbkJ1 LYS 72 HG3 0.19 0.04 0.06 -0.04 1.46 1.71 2qbkJ1 LYS 72 HD2 -0.67 -0.24 0.10 -0.04 1.69 0.84 2qbkJ1 LYS 72 HD3 -0.22 0.10 0.09 -0.04 1.68 1.61 2qbkJ1 LYS 72 HE2 -0.08 0.05 0.03 -0.04 2.99 2.94 2qbkJ1 LYS 72 HE3 -0.34 0.03 0.03 -0.04 2.99 2.66 2qbkJ1 VAL 73 H -0.40 0.09 0.01 -0.55 8.24 7.39 2qbkJ1 VAL 73 HA -0.33 0.18 0.58 -0.75 4.13 3.80 2qbkJ1 VAL 73 HB -0.54 -0.02 0.04 -0.04 2.12 1.56 2qbkJ1 VAL 73 HG13 -0.06 0.05 -0.15 -0.04 0.97 0.77 2qbkJ1 VAL 73 HG23 -0.28 -0.06 0.03 -0.04 0.95 0.61 2qbkJ1 TYR 74 H -0.36 0.09 0.11 -0.55 8.29 7.58 2qbkJ1 TYR 74 HA -0.05 0.04 0.39 -0.75 4.56 4.18 2qbkJ1 TYR 74 HB2 -0.10 0.57 0.17 -0.04 3.06 3.66 2qbkJ1 TYR 74 HB3 -0.06 0.01 0.16 -0.04 2.98 3.05 2qbkJ1 TYR 74 HD2 -0.02 0.11 -0.09 -0.04 7.15 7.11 2qbkJ1 TYR 74 HE2 0.07 -0.01 -0.01 -0.04 6.85 6.86 2qbkJ1 TYR 75 H 0.11 0.01 0.10 -0.55 8.29 7.96 2qbkJ1 TYR 75 HA 0.13 0.30 0.80 -0.75 4.56 5.03 2qbkJ1 TYR 75 HB2 0.06 -0.05 0.03 -0.04 3.06 3.06 2qbkJ1 TYR 75 HB3 0.07 0.01 0.00 -0.04 2.98 3.03 2qbkJ1 TYR 75 HD2 0.04 0.06 -0.09 -0.04 7.15 7.11 2qbkJ1 TYR 75 HE2 0.02 0.02 -0.08 -0.04 6.85 6.76 2qbkJ1 HIS 76 H 0.26 0.49 0.20 -0.55 8.41 8.81 2qbkJ1 HIS 76 HA 0.12 -0.00 0.43 -0.75 4.63 4.42 2qbkJ1 HIS 76 HB2 0.07 0.02 0.12 -0.04 3.26 3.42 2qbkJ1 HIS 76 HB3 0.08 0.07 -0.51 -0.04 3.20 2.79 2qbkJ1 HIS 76 HD2 0.03 0.07 -0.14 -0.04 6.97 6.89 2qbkJ1 HIS 76 HE1 -0.00 -0.03 -0.13 -0.04 7.75 7.55 2qbkJ1 HIS 77 H 0.07 0.20 0.16 -0.55 8.41 8.30 2qbkJ1 HIS 77 HA -0.23 -0.01 1.02 -0.75 4.63 4.66 2qbkJ1 HIS 77 HB2 -0.05 0.06 0.10 -0.04 3.26 3.33 2qbkJ1 HIS 77 HB3 -0.04 0.08 0.07 -0.04 3.20 3.27 2qbkJ1 HIS 77 HD2 -0.04 0.13 0.23 -0.04 6.97 7.24 2qbkJ1 HIS 77 HE1 0.01 0.09 -0.31 -0.04 7.75 7.49 2qbkJ1 THR 78 H -0.76 -0.04 0.26 -0.55 8.28 7.19 2qbkJ1 THR 78 HA -0.11 0.21 0.52 -0.75 4.39 4.25 2qbkJ1 THR 78 HB -0.13 0.09 0.07 -0.04 4.32 4.31 2qbkJ1 THR 78 HG23 -0.25 -0.01 0.06 -0.04 1.22 0.98 2qbkJ1 GLY 79 H -0.81 0.00 -0.02 -0.55 8.43 7.05 2qbkJ1 GLY 79 HA2 0.31 0.04 0.21 -0.51 4.01 4.06 2qbkJ1 GLY 79 HA3 0.11 0.25 0.79 -0.51 4.01 4.65 2qbkJ1 HIS 80 H -0.00 -0.09 -0.06 -0.55 8.41 7.71 2qbkJ1 HIS 80 HA 0.04 0.28 0.86 -0.75 4.63 5.06 2qbkJ1 HIS 80 HB2 -0.06 -0.08 -0.07 -0.04 3.26 3.01 2qbkJ1 HIS 80 HB3 -0.01 -0.04 0.06 -0.04 3.20 3.16 2qbkJ1 HIS 80 HD2 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2qbkJ1 HIS 80 HE1 -0.01 0.09 -0.10 -0.04 7.75 7.68 2qbkJ1 ILE 81 H 0.11 0.14 0.08 -0.55 8.25 8.03 2qbkJ1 ILE 81 HA 0.07 0.07 0.33 -0.75 4.18 3.89 2qbkJ1 ILE 81 HB 0.05 0.05 0.13 -0.04 1.89 2.08 2qbkJ1 ILE 81 HG12 0.04 0.06 -0.18 -0.04 1.49 1.37 2qbkJ1 ILE 81 HG13 0.03 0.04 -0.04 -0.04 1.21 1.20 2qbkJ1 ILE 81 HG23 0.06 -0.18 0.02 -0.04 0.93 0.79 2qbkJ1 ILE 81 HD13 0.02 0.00 0.01 -0.04 0.88 0.87 2qbkJ1 GLY 82 H 0.06 -0.04 -0.01 -0.55 8.43 7.89 2qbkJ1 GLY 82 HA2 0.10 0.19 0.78 -0.51 4.01 4.57 2qbkJ1 GLY 82 HA3 0.05 0.00 0.31 -0.51 4.01 3.86 2qbkJ1 GLY 83 H -0.01 -0.00 0.04 -0.55 8.43 7.92 2qbkJ1 GLY 83 HA2 -0.11 0.04 0.32 -0.51 4.01 3.75 2qbkJ1 GLY 83 HA3 -0.33 -0.21 0.40 -0.51 4.01 3.36 2qbkJ1 ILE 84 H -0.31 -0.19 0.37 -0.55 8.25 7.58 2qbkJ1 ILE 84 HA 0.05 -0.02 0.43 -0.75 4.18 3.89 2qbkJ1 ILE 84 HB 0.25 0.01 0.11 -0.04 1.89 2.21 2qbkJ1 ILE 84 HG12 -0.01 -0.02 -0.02 -0.04 1.49 1.40 2qbkJ1 ILE 84 HG13 0.07 0.04 -0.14 -0.04 1.21 1.14 2qbkJ1 ILE 84 HG23 0.06 0.02 -0.26 -0.04 0.93 0.71 2qbkJ1 ILE 84 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 2qbkJ1 LYS 85 H -0.16 0.38 0.26 -0.55 8.42 8.35 2qbkJ1 LYS 85 HA 0.08 0.16 0.74 -0.75 4.32 4.54 2qbkJ1 LYS 85 HB2 0.29 0.02 -0.01 -0.04 1.87 2.14 2qbkJ1 LYS 85 HB3 0.13 0.02 0.05 -0.04 1.79 1.95 2qbkJ1 LYS 85 HG2 -0.09 -0.19 -0.16 -0.04 1.46 0.98 2qbkJ1 LYS 85 HG3 0.11 -0.00 -0.06 -0.04 1.46 1.47 2qbkJ1 LYS 85 HD2 0.04 0.03 -0.01 -0.04 1.69 1.70 2qbkJ1 LYS 85 HD3 0.01 0.15 -0.15 -0.04 1.68 1.64 2qbkJ1 LYS 85 HE2 -0.06 -0.13 -0.06 -0.04 2.99 2.70 2qbkJ1 LYS 85 HE3 0.00 0.01 -0.04 -0.04 2.99 2.93 2qbkJ1 GLN 86 H 0.11 0.25 0.23 -0.55 8.47 8.52 2qbkJ1 GLN 86 HA 0.12 0.35 0.76 -0.75 4.36 4.84 2qbkJ1 GLN 86 HB2 -0.14 0.03 -0.12 -0.04 2.15 1.87 2qbkJ1 GLN 86 HB3 0.44 -0.01 -0.25 -0.04 2.02 2.16 2qbkJ1 GLN 86 HG2 0.17 0.02 -0.06 -0.04 2.40 2.50 2qbkJ1 GLN 86 HG3 0.08 -0.02 -0.14 -0.04 2.39 2.28 2qbkJ1 GLN 86 HE21 0.23 -0.02 -0.06 -0.04 6.97 7.09 2qbkJ1 GLN 86 HE22 0.22 0.04 -0.06 -0.04 7.69 7.84 2qbkJ1 ALA 87 H 0.00 0.59 0.16 -0.55 8.40 8.60 2qbkJ1 ALA 87 HA 0.02 -0.02 0.63 -0.75 4.34 4.22 2qbkJ1 ALA 87 HB3 0.01 0.01 -0.06 -0.04 1.41 1.33 2qbkJ1 THR 88 H 0.03 0.09 0.09 -0.55 8.28 7.94 2qbkJ1 THR 88 HA 0.05 0.08 0.25 -0.75 4.39 4.02 2qbkJ1 THR 88 HB 0.03 0.12 0.05 -0.04 4.32 4.47 2qbkJ1 THR 88 HG23 0.06 -0.03 -0.01 -0.04 1.22 1.20 2qbkJ1 PHE 89 H 0.25 0.03 0.10 -0.55 8.34 8.17 2qbkJ1 PHE 89 HA 0.30 0.06 0.32 -0.75 4.62 4.55 2qbkJ1 PHE 89 HB2 0.10 -0.06 0.07 -0.04 3.15 3.22 2qbkJ1 PHE 89 HB3 0.05 0.13 0.04 -0.04 3.06 3.24 2qbkJ1 PHE 89 HD2 0.13 0.03 -0.14 -0.04 7.28 7.26 2qbkJ1 PHE 89 HE2 0.05 0.02 -0.08 -0.04 7.38 7.34 2qbkJ1 PHE 89 HZ 0.03 0.22 -0.07 -0.04 7.32 7.46 2qbkJ1 GLU 90 H 0.29 0.27 -0.11 -0.55 8.60 8.50 2qbkJ1 GLU 90 HA 0.19 0.02 0.37 -0.75 4.29 4.11 2qbkJ1 GLU 90 HB2 0.14 0.33 0.24 -0.04 2.09 2.76 2qbkJ1 GLU 90 HB3 0.09 -0.13 0.11 -0.04 1.99 2.02 2qbkJ1 GLU 90 HG2 0.05 -0.01 -0.21 -0.04 2.34 2.13 2qbkJ1 GLU 90 HG3 0.08 -0.01 0.02 -0.04 2.34 2.39 2qbkJ1 GLU 91 H 0.05 0.09 -0.24 -0.55 8.60 7.95 2qbkJ1 GLU 91 HA -0.01 -0.01 0.38 -0.75 4.29 3.89 2qbkJ1 GLU 91 HB2 0.01 0.12 -0.00 -0.04 2.09 2.18 2qbkJ1 GLU 91 HB3 -0.01 0.01 -0.00 -0.04 1.99 1.95 2qbkJ1 GLU 91 HG2 0.02 0.01 0.05 -0.04 2.34 2.37 2qbkJ1 GLU 91 HG3 0.03 -0.07 0.08 -0.04 2.34 2.34 2qbkJ1 MET 92 H -0.07 0.44 -0.23 -0.55 8.47 8.06 2qbkJ1 MET 92 HA -0.15 0.04 0.30 -0.75 4.52 3.95 2qbkJ1 MET 92 HB2 -0.34 0.12 0.10 -0.04 2.15 1.99 2qbkJ1 MET 92 HB3 -0.36 -0.07 -0.07 -0.04 2.03 1.49 2qbkJ1 MET 92 HG2 -0.10 0.12 -0.14 -0.04 2.63 2.46 2qbkJ1 MET 92 HG3 -0.69 -0.11 -0.07 -0.04 2.56 1.65 2qbkJ1 MET 92 HE3 -0.59 -0.03 -0.07 -0.04 2.10 1.37 2qbkJ1 ILE 93 H -0.27 0.52 -0.21 -0.55 8.25 7.74 2qbkJ1 ILE 93 HA -0.19 -0.10 0.28 -0.75 4.18 3.40 2qbkJ1 ILE 93 HB -0.16 0.12 0.13 -0.04 1.89 1.94 2qbkJ1 ILE 93 HG12 -0.03 -0.03 -0.03 -0.04 1.49 1.37 2qbkJ1 ILE 93 HG13 -0.10 -0.03 0.04 -0.04 1.21 1.08 2qbkJ1 ILE 93 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.68 2qbkJ1 ILE 93 HD13 -0.77 -0.01 -0.05 -0.04 0.88 0.01 2qbkJ1 ALA 94 H -0.06 0.40 -0.19 -0.55 8.40 8.00 2qbkJ1 ALA 94 HA -0.02 -0.08 0.36 -0.75 4.34 3.84 2qbkJ1 ALA 94 HB3 -0.02 0.01 0.13 -0.04 1.41 1.48 2qbkJ1 ARG 95 H -0.06 0.41 -0.18 -0.55 8.46 8.07 2qbkJ1 ARG 95 HA -0.04 0.06 0.94 -0.75 4.34 4.54 2qbkJ1 ARG 95 HB2 -0.04 -0.04 -0.03 -0.04 1.90 1.74 2qbkJ1 ARG 95 HB3 -0.03 -0.01 -0.00 -0.04 1.80 1.72 2qbkJ1 ARG 95 HG2 -0.03 -0.05 -0.04 -0.04 1.67 1.51 2qbkJ1 ARG 95 HG3 -0.04 -0.03 -0.03 -0.04 1.67 1.53 2qbkJ1 ARG 95 HD2 -0.05 0.06 -0.01 -0.04 3.22 3.17 2qbkJ1 ARG 95 HD3 -0.06 0.07 0.08 -0.04 3.22 3.27 2qbkJ1 ARG 96 H -0.05 0.09 0.14 -0.55 8.46 8.09 2qbkJ1 ARG 96 HA -0.05 -0.07 0.40 -0.75 4.34 3.87 2qbkJ1 ARG 96 HB2 -0.07 0.22 -0.15 -0.04 1.90 1.86 2qbkJ1 ARG 96 HB3 -0.08 -0.14 0.23 -0.04 1.80 1.78 2qbkJ1 ARG 96 HG2 -0.04 -0.03 0.07 -0.04 1.67 1.62 2qbkJ1 ARG 96 HG3 -0.04 0.01 -0.05 -0.04 1.67 1.55 2qbkJ1 ARG 96 HD2 -0.04 -0.05 0.01 -0.04 3.22 3.10 2qbkJ1 ARG 96 HD3 -0.04 0.01 -0.00 -0.04 3.22 3.15 2qbkJ1 PRO 97 HA -0.17 0.14 0.27 -0.51 4.44 4.17 2qbkJ1 PRO 97 HB2 -0.05 -0.01 -0.00 -0.04 2.28 2.18 2qbkJ1 PRO 97 HB3 -0.11 0.01 0.05 -0.04 2.02 1.93 2qbkJ1 PRO 97 HG2 -0.04 0.01 0.13 -0.04 2.03 2.09 2qbkJ1 PRO 97 HG3 -0.09 0.54 0.13 -0.04 2.03 2.57 2qbkJ1 PRO 97 HD2 -0.04 -0.00 0.20 -0.04 3.68 3.80 2qbkJ1 PRO 97 HD3 -0.05 0.02 0.09 -0.04 3.65 3.66 2qbkJ1 GLU 98 H -0.05 0.13 -0.23 -0.55 8.60 7.90 2qbkJ1 GLU 98 HA -0.01 0.10 0.28 -0.75 4.29 3.91 2qbkJ1 GLU 98 HB2 -0.03 0.00 0.00 -0.04 2.09 2.02 2qbkJ1 GLU 98 HB3 -0.02 -0.01 -0.01 -0.04 1.99 1.91 2qbkJ1 GLU 98 HG2 -0.05 -0.05 0.00 -0.04 2.34 2.20 2qbkJ1 GLU 98 HG3 -0.02 0.22 -0.03 -0.04 2.34 2.46 2qbkJ1 ARG 99 H -0.07 0.29 -0.29 -0.55 8.46 7.84 2qbkJ1 ARG 99 HA -0.02 -0.04 0.36 -0.75 4.34 3.89 2qbkJ1 ARG 99 HB2 -0.19 0.12 -0.04 -0.04 1.90 1.75 2qbkJ1 ARG 99 HB3 -0.11 -0.02 0.04 -0.04 1.80 1.66 2qbkJ1 ARG 99 HG2 -0.05 -0.10 0.03 -0.04 1.67 1.50 2qbkJ1 ARG 99 HG3 -0.10 0.30 0.07 -0.04 1.67 1.90 2qbkJ1 ARG 99 HD2 -0.09 0.01 0.01 -0.04 3.22 3.12 2qbkJ1 ARG 99 HD3 -0.14 0.05 -0.00 -0.04 3.22 3.09 2qbkJ1 VAL 100 H -0.16 0.54 -0.37 -0.55 8.24 7.70 2qbkJ1 VAL 100 HA -0.22 -0.02 0.31 -0.75 4.13 3.45 2qbkJ1 VAL 100 HB -0.09 0.16 0.04 -0.04 2.12 2.19 2qbkJ1 VAL 100 HG13 0.10 -0.03 -0.02 -0.04 0.97 0.98 2qbkJ1 VAL 100 HG23 -0.40 -0.00 0.01 -0.04 0.95 0.52 2qbkJ1 ILE 101 H -0.01 0.62 -0.44 -0.55 8.25 7.87 2qbkJ1 ILE 101 HA 0.06 0.04 0.87 -0.75 4.18 4.40 2qbkJ1 ILE 101 HB 0.05 0.13 0.10 -0.04 1.89 2.13 2qbkJ1 ILE 101 HG12 0.02 0.19 0.00 -0.04 1.49 1.66 2qbkJ1 ILE 101 HG13 0.04 -0.07 -0.01 -0.04 1.21 1.13 2qbkJ1 ILE 101 HG23 0.05 -0.05 -0.04 -0.04 0.93 0.86 2qbkJ1 ILE 101 HD13 0.06 -0.01 -0.22 -0.04 0.88 0.67 2qbkJ1 GLU 102 H 0.06 0.44 0.14 -0.55 8.60 8.69 2qbkJ1 GLU 102 HA 0.38 0.11 0.32 -0.75 4.29 4.34 2qbkJ1 GLU 102 HB2 0.07 -0.08 0.11 -0.04 2.09 2.15 2qbkJ1 GLU 102 HB3 0.34 0.06 -0.03 -0.04 1.99 2.31 2qbkJ1 GLU 102 HG2 0.20 0.14 -0.09 -0.04 2.34 2.55 2qbkJ1 GLU 102 HG3 0.09 0.04 -0.23 -0.04 2.34 2.19 2qbkJ1 ILE 103 H -0.02 0.75 -0.12 -0.55 8.25 8.32 2qbkJ1 ILE 103 HA -0.12 0.12 0.60 -0.75 4.18 4.03 2qbkJ1 ILE 103 HB -0.01 -0.00 -0.00 -0.04 1.89 1.84 2qbkJ1 ILE 103 HG12 -0.12 -0.02 -0.12 -0.04 1.49 1.19 2qbkJ1 ILE 103 HG13 0.01 -0.07 -0.02 -0.04 1.21 1.08 2qbkJ1 ILE 103 HG23 -0.10 0.01 -0.02 -0.04 0.93 0.79 2qbkJ1 ILE 103 HD13 0.25 -0.02 -0.22 -0.04 0.88 0.85 2qbkJ1 ALA 104 H 0.04 0.21 -0.34 -0.55 8.40 7.77 2qbkJ1 ALA 104 HA 0.07 0.03 0.41 -0.75 4.34 4.09 2qbkJ1 ALA 104 HB3 0.09 0.03 0.27 -0.04 1.41 1.76 2qbkJ1 VAL 105 H 0.05 0.54 -0.47 -0.55 8.24 7.81 2qbkJ1 VAL 105 HA 0.04 0.05 0.75 -0.75 4.13 4.21 2qbkJ1 VAL 105 HB 0.08 -0.03 0.00 -0.04 2.12 2.14 2qbkJ1 VAL 105 HG13 0.06 -0.00 -0.06 -0.04 0.97 0.93 2qbkJ1 VAL 105 HG23 0.21 0.06 -0.05 -0.04 0.95 1.13 2qbkJ1 LYS 106 H -0.04 0.23 -0.12 -0.55 8.42 7.94 2qbkJ1 LYS 106 HA -0.11 0.05 0.46 -0.75 4.32 3.97 2qbkJ1 LYS 106 HB2 -0.52 0.21 0.21 -0.04 1.87 1.74 2qbkJ1 LYS 106 HB3 -0.19 -0.06 0.17 -0.04 1.79 1.67 2qbkJ1 LYS 106 HG2 -0.34 -0.07 -0.00 -0.04 1.46 1.01 2qbkJ1 LYS 106 HG3 -0.17 0.04 0.02 -0.04 1.46 1.30 2qbkJ1 LYS 106 HD2 -0.30 0.02 0.05 -0.04 1.69 1.42 2qbkJ1 LYS 106 HD3 -0.76 -0.03 0.01 -0.04 1.68 0.86 2qbkJ1 LYS 106 HE2 -0.08 -0.09 -0.08 -0.04 2.99 2.70 2qbkJ1 LYS 106 HE3 -0.14 -0.04 0.01 -0.04 2.99 2.78 2qbkJ1 GLY 107 H -0.01 0.25 -0.46 -0.55 8.43 7.66 2qbkJ1 GLY 107 HA2 -0.01 0.12 0.59 -0.51 4.01 4.20 2qbkJ1 GLY 107 HA3 0.00 -0.04 0.22 -0.51 4.01 3.69 2qbkJ1 MET 108 H 0.01 0.04 -0.36 -0.55 8.47 7.61 2qbkJ1 MET 108 HA 0.01 0.01 0.42 -0.75 4.52 4.20 2qbkJ1 MET 108 HB2 0.02 0.12 0.08 -0.04 2.15 2.32 2qbkJ1 MET 108 HB3 0.01 -0.07 0.03 -0.04 2.03 1.96 2qbkJ1 MET 108 HG2 0.02 0.10 0.12 -0.04 2.63 2.83 2qbkJ1 MET 108 HG3 0.02 -0.10 0.02 -0.04 2.56 2.45 2qbkJ1 MET 108 HE3 0.02 0.03 0.06 -0.04 2.10 2.18 2qbkJ1 LEU 109 H 0.00 0.26 -0.32 -0.55 8.37 7.76 2qbkJ1 LEU 109 HA 0.00 0.01 0.40 -0.75 4.35 4.01 2qbkJ1 LEU 109 HB2 -0.01 0.05 0.01 -0.04 1.64 1.65 2qbkJ1 LEU 109 HB3 0.01 0.01 -0.03 -0.04 1.64 1.59 2qbkJ1 LEU 109 HG 0.04 0.14 0.02 -0.04 1.64 1.79 2qbkJ1 LEU 109 HD13 0.12 0.00 -0.12 -0.04 0.93 0.89 2qbkJ1 LEU 109 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 2qbkJ1 PRO 110 HA -0.00 0.17 0.65 -0.51 4.44 4.75 2qbkJ1 PRO 110 HB2 -0.00 -0.07 0.05 -0.04 2.28 2.21 2qbkJ1 PRO 110 HB3 -0.00 0.07 0.07 -0.04 2.02 2.11 2qbkJ1 PRO 110 HG2 -0.00 -0.09 -0.05 -0.04 2.03 1.85 2qbkJ1 PRO 110 HG3 -0.00 0.07 0.02 -0.04 2.03 2.07 2qbkJ1 PRO 110 HD2 -0.00 0.08 0.16 -0.04 3.68 3.87 2qbkJ1 PRO 110 HD3 -0.00 0.18 0.15 -0.04 3.65 3.93 2qbkJ1 LYS 111 H -0.00 0.09 0.13 -0.55 8.42 8.09 2qbkJ1 LYS 111 HA -0.00 0.05 0.33 -0.75 4.32 3.95 2qbkJ1 LYS 111 HB2 0.00 -0.15 0.10 -0.04 1.87 1.78 2qbkJ1 LYS 111 HB3 0.00 0.02 0.20 -0.04 1.79 1.97 2qbkJ1 LYS 111 HG2 0.01 0.05 0.04 -0.04 1.46 1.51 2qbkJ1 LYS 111 HG3 0.00 0.03 0.08 -0.04 1.46 1.52 2qbkJ1 LYS 111 HD2 0.00 -0.01 -0.47 -0.04 1.69 1.17 2qbkJ1 LYS 111 HD3 0.01 -0.07 -0.08 -0.04 1.68 1.50 2qbkJ1 LYS 111 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2qbkJ1 LYS 111 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2qbkJ1 GLY 112 H 0.00 0.03 0.20 -0.55 8.43 8.11 2qbkJ1 GLY 112 HA2 -0.00 0.26 0.90 -0.51 4.01 4.66 2qbkJ1 GLY 112 HA3 0.00 0.05 0.31 -0.51 4.01 3.86 2qbkJ1 PRO 113 HA 0.02 0.13 0.46 -0.51 4.44 4.54 2qbkJ1 PRO 113 HB2 0.01 0.10 0.05 -0.04 2.28 2.41 2qbkJ1 PRO 113 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 2qbkJ1 PRO 113 HG2 0.01 -0.11 0.18 -0.04 2.03 2.06 2qbkJ1 PRO 113 HG3 0.01 0.12 0.13 -0.04 2.03 2.25 2qbkJ1 PRO 113 HD2 0.01 -0.45 0.34 -0.04 3.68 3.53 2qbkJ1 PRO 113 HD3 0.01 0.22 0.21 -0.04 3.65 4.04 2qbkJ1 LEU 114 H 0.01 0.06 -0.01 -0.55 8.37 7.88 2qbkJ1 LEU 114 HA 0.01 0.17 0.53 -0.75 4.35 4.31 2qbkJ1 LEU 114 HB2 0.02 -0.01 0.04 -0.04 1.64 1.64 2qbkJ1 LEU 114 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.58 2qbkJ1 LEU 114 HG -0.01 0.03 -0.17 -0.04 1.64 1.45 2qbkJ1 LEU 114 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2qbkJ1 LEU 114 HD23 0.00 0.00 -0.19 -0.04 0.89 0.66 2qbkJ1 GLY 115 H 0.01 -0.05 -0.27 -0.55 8.43 7.57 2qbkJ1 GLY 115 HA2 0.01 0.02 0.25 -0.51 4.01 3.78 2qbkJ1 GLY 115 HA3 0.01 0.56 0.16 -0.51 4.01 4.23 2qbkJ1 ARG 116 H 0.02 0.40 -0.19 -0.55 8.46 8.14 2qbkJ1 ARG 116 HA 0.11 0.01 0.40 -0.75 4.34 4.10 2qbkJ1 ARG 116 HB2 0.02 0.02 0.15 -0.04 1.90 2.04 2qbkJ1 ARG 116 HB3 0.04 0.12 0.08 -0.04 1.80 2.00 2qbkJ1 ARG 116 HG2 0.06 -0.02 -0.03 -0.04 1.67 1.65 2qbkJ1 ARG 116 HG3 0.16 -0.06 -0.06 -0.04 1.67 1.67 2qbkJ1 ARG 116 HD2 0.02 -0.02 0.04 -0.04 3.22 3.21 2qbkJ1 ARG 116 HD3 -0.05 0.03 0.03 -0.04 3.22 3.20 2qbkJ1 ALA 117 H 0.03 0.23 -0.50 -0.55 8.40 7.62 2qbkJ1 ALA 117 HA 0.03 -0.05 0.37 -0.75 4.34 3.94 2qbkJ1 ALA 117 HB3 0.01 0.06 0.20 -0.04 1.41 1.64 2qbkJ1 MET 118 H 0.03 0.53 -0.56 -0.55 8.47 7.92 2qbkJ1 MET 118 HA -0.09 0.12 0.72 -0.75 4.52 4.52 2qbkJ1 MET 118 HB2 -0.00 0.12 0.04 -0.04 2.15 2.27 2qbkJ1 MET 118 HB3 -0.06 0.01 -0.03 -0.04 2.03 1.91 2qbkJ1 MET 118 HG2 -0.05 -0.04 -0.07 -0.04 2.63 2.42 2qbkJ1 MET 118 HG3 -0.02 0.24 -0.14 -0.04 2.56 2.60 2qbkJ1 MET 118 HE3 -0.01 -0.03 -0.32 -0.04 2.10 1.71 2qbkJ1 PHE 119 H 0.15 0.32 0.02 -0.55 8.34 8.28 2qbkJ1 PHE 119 HA -0.06 -0.01 0.47 -0.75 4.62 4.27 2qbkJ1 PHE 119 HB2 -0.03 -0.02 0.06 -0.04 3.15 3.12 2qbkJ1 PHE 119 HB3 -0.02 0.07 0.24 -0.04 3.06 3.31 2qbkJ1 PHE 119 HD2 -0.02 -0.01 -0.05 -0.04 7.28 7.15 2qbkJ1 PHE 119 HE2 -0.02 -0.11 -0.01 -0.04 7.38 7.20 2qbkJ1 PHE 119 HZ -0.03 -0.13 -0.07 -0.04 7.32 7.06 2qbkJ1 ARG 120 H 0.03 0.49 -0.08 -0.55 8.46 8.35 2qbkJ1 ARG 120 HA -0.33 -0.02 0.27 -0.75 4.34 3.51 2qbkJ1 ARG 120 HB2 -0.02 -0.05 -0.01 -0.04 1.90 1.78 2qbkJ1 ARG 120 HB3 0.03 -0.07 0.05 -0.04 1.80 1.77 2qbkJ1 ARG 120 HG2 -0.03 0.04 -0.21 -0.04 1.67 1.44 2qbkJ1 ARG 120 HG3 -0.01 -0.01 -0.13 -0.04 1.67 1.48 2qbkJ1 ARG 120 HD2 0.02 0.03 0.15 -0.04 3.22 3.38 2qbkJ1 ARG 120 HD3 0.03 -0.08 0.00 -0.04 3.22 3.13 2qbkJ1 LYS 121 H -0.20 0.17 -0.82 -0.55 8.42 7.02 2qbkJ1 LYS 121 HA -0.08 -0.03 0.33 -0.75 4.32 3.79 2qbkJ1 LYS 121 HB2 -0.36 0.11 0.10 -0.04 1.87 1.68 2qbkJ1 LYS 121 HB3 -0.77 -0.08 -0.05 -0.04 1.79 0.85 2qbkJ1 LYS 121 HG2 -0.58 -0.09 0.00 -0.04 1.46 0.75 2qbkJ1 LYS 121 HG3 -0.29 0.05 0.05 -0.04 1.46 1.22 2qbkJ1 LYS 121 HD2 -1.31 0.22 0.03 -0.04 1.69 0.60 2qbkJ1 LYS 121 HD3 -0.55 -0.05 0.00 -0.04 1.68 1.04 2qbkJ1 LYS 121 HE2 -0.23 -0.10 0.13 -0.04 2.99 2.75 2qbkJ1 LYS 121 HE3 -0.33 -0.08 0.05 -0.04 2.99 2.59 2qbkJ1 LEU 122 H -0.26 0.15 -0.03 -0.55 8.37 7.68 2qbkJ1 LEU 122 HA -0.17 0.18 0.36 -0.75 4.35 3.98 2qbkJ1 LEU 122 HB2 -0.12 -0.08 0.09 -0.04 1.64 1.49 2qbkJ1 LEU 122 HB3 -0.18 0.09 0.15 -0.04 1.64 1.65 2qbkJ1 LEU 122 HG -0.05 -0.07 0.03 -0.04 1.64 1.51 2qbkJ1 LEU 122 HD13 0.00 -0.06 -0.09 -0.04 0.93 0.74 2qbkJ1 LEU 122 HD23 -0.05 -0.04 -0.21 -0.04 0.89 0.55 2qbkJ1 LYS 123 H -0.02 -0.00 0.26 -0.55 8.42 8.10 2qbkJ1 LYS 123 HA -0.08 0.25 0.78 -0.75 4.32 4.51 2qbkJ1 LYS 123 HB2 0.26 -0.01 0.14 -0.04 1.87 2.23 2qbkJ1 LYS 123 HB3 0.16 -0.32 0.18 -0.04 1.79 1.77 2qbkJ1 LYS 123 HG2 0.66 -0.10 0.02 -0.04 1.46 2.00 2qbkJ1 LYS 123 HG3 0.10 -0.06 0.05 -0.04 1.46 1.51 2qbkJ1 LYS 123 HD2 -0.02 0.20 -0.52 -0.04 1.69 1.32 2qbkJ1 LYS 123 HD3 0.09 0.03 -0.01 -0.04 1.68 1.75 2qbkJ1 LYS 123 HE2 0.24 -0.17 -0.01 -0.04 2.99 3.02 2qbkJ1 LYS 123 HE3 0.12 -0.09 -0.01 -0.04 2.99 2.96 2qbkJ1 VAL 124 H -0.07 0.05 0.05 -0.55 8.24 7.72 2qbkJ1 VAL 124 HA 0.07 0.01 0.59 -0.75 4.13 4.04 2qbkJ1 VAL 124 HB -0.00 0.09 0.03 -0.04 2.12 2.20 2qbkJ1 VAL 124 HG13 0.02 0.03 -0.13 -0.04 0.97 0.85 2qbkJ1 VAL 124 HG23 -0.10 -0.10 -0.03 -0.04 0.95 0.68 2qbkJ1 TYR 125 H -0.16 0.02 0.13 -0.55 8.29 7.72 2qbkJ1 TYR 125 HA 0.01 -0.03 0.41 -0.75 4.56 4.20 2qbkJ1 TYR 125 HB2 0.04 0.48 0.14 -0.04 3.06 3.68 2qbkJ1 TYR 125 HB3 0.03 -0.15 0.12 -0.04 2.98 2.93 2qbkJ1 TYR 125 HD2 0.04 0.13 -0.04 -0.04 7.15 7.24 2qbkJ1 TYR 125 HE2 0.06 0.05 0.06 -0.04 6.85 6.98 2qbkJ1 ALA 126 H 0.19 0.07 0.16 -0.55 8.40 8.28 2qbkJ1 ALA 126 HA 0.05 0.12 0.66 -0.75 4.34 4.42 2qbkJ1 ALA 126 HB3 0.05 -0.00 0.12 -0.04 1.41 1.54 2qbkJ1 GLY 127 H 0.08 0.03 -0.10 -0.55 8.43 7.89 2qbkJ1 GLY 127 HA2 0.05 -0.15 0.10 -0.51 4.01 3.50 2qbkJ1 GLY 127 HA3 0.04 0.16 0.50 -0.51 4.01 4.20 2qbkJ1 ASN 128 H 0.02 0.02 0.01 -0.55 8.53 8.04 2qbkJ1 ASN 128 HA 0.01 -0.01 0.30 -0.75 4.76 4.30 2qbkJ1 ASN 128 HB2 0.02 0.25 -0.25 -0.04 2.88 2.85 2qbkJ1 ASN 128 HB3 0.01 0.04 0.30 -0.04 2.79 3.11 2qbkJ1 ASN 128 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.96 2qbkJ1 ASN 128 HD22 0.01 0.05 -0.16 -0.04 7.74 7.60 2qbkJ1 GLU 129 H -0.02 0.03 -0.19 -0.55 8.60 7.87 2qbkJ1 GLU 129 HA -0.01 0.07 0.39 -0.75 4.29 3.99 2qbkJ1 GLU 129 HB2 -0.02 -0.04 0.02 -0.04 2.09 2.00 2qbkJ1 GLU 129 HB3 -0.02 0.11 0.15 -0.04 1.99 2.18 2qbkJ1 GLU 129 HG2 0.01 0.04 -0.14 -0.04 2.34 2.21 2qbkJ1 GLU 129 HG3 0.01 0.22 -1.15 -0.04 2.34 1.38 2qbkJ1 HIS 130 H 0.08 0.24 0.11 -0.55 8.41 8.29 2qbkJ1 HIS 130 HA -1.69 0.20 0.95 -0.75 4.63 3.33 2qbkJ1 HIS 130 HB2 -0.55 0.06 0.03 -0.04 3.26 2.76 2qbkJ1 HIS 130 HB3 -0.68 0.08 -0.02 -0.04 3.20 2.54 2qbkJ1 HIS 130 HD2 0.10 0.09 -0.13 -0.04 6.97 6.99 2qbkJ1 HIS 130 HE1 -0.04 0.05 -0.01 -0.04 7.75 7.71 2qbkJ1 ASN 131 H -0.28 0.23 0.10 -0.55 8.53 8.04 2qbkJ1 ASN 131 HA -0.20 0.12 0.56 -0.75 4.76 4.48 2qbkJ1 ASN 131 HB2 -0.06 0.05 0.14 -0.04 2.88 2.97 2qbkJ1 ASN 131 HB3 -0.05 0.04 0.21 -0.04 2.79 2.95 2qbkJ1 ASN 131 HD21 0.07 0.02 0.02 -0.04 7.03 7.10 2qbkJ1 ASN 131 HD22 0.06 0.03 0.05 -0.04 7.74 7.84 2qbkJ1 HIS 132 H -0.28 0.18 -0.80 -0.55 8.41 6.96 2qbkJ1 HIS 132 HA -0.10 0.28 0.90 -0.75 4.63 4.95 2qbkJ1 HIS 132 HB2 0.26 -0.00 -0.05 -0.04 3.26 3.44 2qbkJ1 HIS 132 HB3 -0.16 0.06 0.10 -0.04 3.20 3.16 2qbkJ1 HIS 132 HD2 0.63 0.02 -0.03 -0.04 6.97 7.54 2qbkJ1 HIS 132 HE1 0.17 0.03 -0.05 -0.04 7.75 7.86 2qbkJ1 ALA 133 H -0.28 0.21 -0.04 -0.55 8.40 7.74 2qbkJ1 ALA 133 HA -0.11 0.06 0.38 -0.75 4.34 3.91 2qbkJ1 ALA 133 HB3 -0.18 0.03 0.08 -0.04 1.41 1.31 2qbkJ1 ALA 134 H -0.11 0.07 -0.50 -0.55 8.40 7.32 2qbkJ1 ALA 134 HA -0.11 0.04 0.28 -0.75 4.34 3.80 2qbkJ1 ALA 134 HB3 -0.11 0.01 0.04 -0.04 1.41 1.30 2qbkJ1 GLN 135 H -0.20 0.37 -0.75 -0.55 8.47 7.34 2qbkJ1 GLN 135 HA -0.33 0.18 0.90 -0.75 4.36 4.36 2qbkJ1 GLN 135 HB2 -0.62 0.08 0.01 -0.04 2.15 1.57 2qbkJ1 GLN 135 HB3 -0.87 -0.05 0.01 -0.04 2.02 1.07 2qbkJ1 GLN 135 HG2 -1.95 -0.00 -0.03 -0.04 2.40 0.37 2qbkJ1 GLN 135 HG3 -0.74 0.04 -0.07 -0.04 2.39 1.58 2qbkJ1 GLN 135 HE21 -0.22 -0.07 -0.16 -0.04 6.97 6.48 2qbkJ1 GLN 135 HE22 -0.32 0.16 -0.39 -0.04 7.69 7.10 2qbkJ1 GLN 136 H -0.09 0.58 0.12 -0.55 8.47 8.53 2qbkJ1 GLN 136 HA -0.01 -0.03 0.34 -0.75 4.36 3.91 2qbkJ1 GLN 136 HB2 -0.06 0.09 0.10 -0.04 2.15 2.25 2qbkJ1 GLN 136 HB3 -0.03 -0.07 0.08 -0.04 2.02 1.95 2qbkJ1 GLN 136 HG2 -0.05 -0.04 -0.05 -0.04 2.40 2.21 2qbkJ1 GLN 136 HG3 -0.09 -0.02 -0.45 -0.04 2.39 1.78 2qbkJ1 GLN 136 HE21 -0.06 -0.04 -0.05 -0.04 6.97 6.78 2qbkJ1 GLN 136 HE22 -0.07 0.03 -0.10 -0.04 7.69 7.50 2qbkJ1 PRO 137 HA 0.03 0.22 0.33 -0.51 4.44 4.51 2qbkJ1 PRO 137 HB2 0.17 -0.10 -0.42 -0.04 2.28 1.89 2qbkJ1 PRO 137 HB3 0.28 0.00 -0.50 -0.04 2.02 1.76 2qbkJ1 PRO 137 HG2 0.40 0.00 -0.15 -0.04 2.03 2.24 2qbkJ1 PRO 137 HG3 0.26 0.09 -0.26 -0.04 2.03 2.09 2qbkJ1 PRO 137 HD2 0.18 -0.00 0.01 -0.04 3.68 3.83 2qbkJ1 PRO 137 HD3 0.01 0.01 -0.15 -0.04 3.65 3.48 2qbkJ1 GLN 138 H -0.16 0.38 0.21 -0.55 8.47 8.35 2qbkJ1 GLN 138 HA 0.01 0.03 0.61 -0.75 4.36 4.26 2qbkJ1 GLN 138 HB2 0.01 0.05 0.10 -0.04 2.15 2.28 2qbkJ1 GLN 138 HB3 -0.00 -0.04 0.10 -0.04 2.02 2.04 2qbkJ1 GLN 138 HG2 -0.08 0.06 0.09 -0.04 2.40 2.43 2qbkJ1 GLN 138 HG3 -0.29 0.13 0.25 -0.04 2.39 2.43 2qbkJ1 GLN 138 HE21 -0.03 -0.04 0.03 -0.04 6.97 6.89 2qbkJ1 GLN 138 HE22 -0.10 0.05 0.06 -0.04 7.69 7.66 2qbkJ1 VAL 139 H 0.05 0.09 0.16 -0.55 8.24 7.99 2qbkJ1 VAL 139 HA 0.07 0.10 0.39 -0.75 4.13 3.93 2qbkJ1 VAL 139 HB 0.04 -0.02 0.05 -0.04 2.12 2.15 2qbkJ1 VAL 139 HG13 0.02 0.00 0.05 -0.04 0.97 1.01 2qbkJ1 VAL 139 HG23 0.04 -0.00 -0.02 -0.04 0.95 0.92 2qbkJ1 LEU 140 H 0.06 0.33 0.34 -0.55 8.37 8.55 2qbkJ1 LEU 140 HA 0.06 0.21 0.86 -0.75 4.35 4.73 2qbkJ1 LEU 140 HB2 0.09 0.05 -0.13 -0.04 1.64 1.61 2qbkJ1 LEU 140 HB3 0.00 -0.14 -0.10 -0.04 1.64 1.37 2qbkJ1 LEU 140 HG -0.09 0.05 0.04 -0.04 1.64 1.59 2qbkJ1 LEU 140 HD13 -0.44 0.01 -0.10 -0.04 0.93 0.36 2qbkJ1 LEU 140 HD23 -0.08 -0.01 -0.27 -0.04 0.89 0.48 2qbkJ1 ASP 141 H -0.00 0.24 0.07 -0.55 8.40 8.16 2qbkJ1 ASP 141 HA 0.00 0.05 0.65 -0.75 4.63 4.58 2qbkJ1 ASP 141 HB2 -0.01 0.03 0.17 -0.04 2.71 2.87 2qbkJ1 ASP 141 HB3 -0.01 0.04 0.09 -0.04 2.70 2.78 2qbkJ1 ILE 142 H 0.00 0.21 0.13 -0.55 8.25 8.05 2qbkJ1 ILE 142 HA 0.00 -0.03 0.16 -0.75 4.18 3.56 2qbkJ1 ILE 142 HB -0.01 0.24 0.03 -0.04 1.89 2.11 2qbkJ1 ILE 142 HG12 0.00 -0.03 -0.04 -0.04 1.49 1.38 2qbkJ1 ILE 142 HG13 -0.00 -0.12 -0.38 -0.04 1.21 0.67 2qbkJ1 ILE 142 HG23 0.00 -0.02 0.00 -0.04 0.93 0.88 2qbkJ1 ILE 142 HD13 -0.00 0.02 -0.08 -0.04 0.88 0.78