============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 16 0.840 -6.857 -0.795 9.012 -99.200 -91.000 HIS 30 0.900 -8.245 -0.412 -9.273 -99.200 -91.000 PHE 33 1.000 -8.616 -5.639 -1.134 -99.200 -91.000 PHE 36 1.000 -12.903 -9.238 -2.155 -99.200 -91.000 TYR 48 0.840 6.546 18.560 3.401 -99.200 -91.000 HIS 53 0.900 2.555 1.364 2.721 -99.200 -91.000 PHE 56 1.000 -2.325 3.109 8.009 -99.200 -91.000 PHE 58 1.000 -8.344 3.723 6.721 -99.200 -91.000 PHE 61 1.000 -14.797 -3.434 -1.244 -99.200 -91.000 PHE 80 1.000 2.322 -7.113 -3.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cqbA20 GLY -6 HA2 0.00 -0.03 0.16 -0.51 4.01 3.63 2cqbA20 GLY -6 HA3 0.00 -0.03 0.18 -0.51 4.01 3.65 2cqbA20 SER -5 H 0.00 0.16 0.14 -0.55 8.46 8.22 2cqbA20 SER -5 HA 0.00 0.17 0.85 -0.75 4.49 4.76 2cqbA20 SER -5 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 2cqbA20 SER -5 HB3 -0.00 -0.01 0.14 -0.04 3.93 4.01 2cqbA20 SER -4 H -0.00 0.12 0.14 -0.55 8.46 8.18 2cqbA20 SER -4 HA -0.00 0.16 0.77 -0.75 4.49 4.66 2cqbA20 SER -4 HB2 -0.00 0.03 0.02 -0.04 3.95 3.96 2cqbA20 SER -4 HB3 -0.00 0.07 -0.04 -0.04 3.93 3.92 2cqbA20 GLY -3 H -0.01 0.04 0.08 -0.55 8.43 7.99 2cqbA20 GLY -3 HA2 -0.01 0.30 0.91 -0.51 4.01 4.70 2cqbA20 GLY -3 HA3 -0.01 -0.05 0.35 -0.51 4.01 3.79 2cqbA20 SER -2 H -0.01 0.08 0.15 -0.55 8.46 8.13 2cqbA20 SER -2 HA -0.01 -0.01 0.33 -0.75 4.49 4.05 2cqbA20 SER -2 HB2 -0.00 -0.08 -0.13 -0.04 3.95 3.70 2cqbA20 SER -2 HB3 -0.00 0.33 0.12 -0.04 3.93 4.33 2cqbA20 SER -1 H -0.01 -0.01 -0.10 -0.55 8.46 7.79 2cqbA20 SER -1 HA -0.01 0.11 0.23 -0.75 4.49 4.07 2cqbA20 SER -1 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.93 2cqbA20 SER -1 HB3 -0.01 -0.05 -0.06 -0.04 3.93 3.76 2cqbA20 GLY 0 H -0.01 -0.01 -0.45 -0.55 8.43 7.42 2cqbA20 GLY 0 HA2 -0.01 0.05 0.22 -0.51 4.01 3.76 2cqbA20 GLY 0 HA3 -0.01 0.18 0.90 -0.51 4.01 4.57 2cqbA20 MET 1 H -0.01 0.21 0.03 -0.55 8.47 8.15 2cqbA20 MET 1 HA -0.01 0.04 0.42 -0.75 4.52 4.21 2cqbA20 MET 1 HB2 -0.01 0.01 0.11 -0.04 2.15 2.23 2cqbA20 MET 1 HB3 -0.01 0.02 0.16 -0.04 2.03 2.16 2cqbA20 MET 1 HG2 -0.01 0.01 -0.02 -0.04 2.63 2.57 2cqbA20 MET 1 HG3 -0.01 -0.00 -0.30 -0.04 2.56 2.21 2cqbA20 MET 1 HE3 -0.00 -0.01 -0.10 -0.04 2.10 1.95 2cqbA20 ALA 2 H -0.01 0.26 0.33 -0.55 8.40 8.44 2cqbA20 ALA 2 HA -0.01 0.18 0.91 -0.75 4.34 4.67 2cqbA20 ALA 2 HB3 -0.01 -0.00 -0.00 -0.04 1.41 1.35 2cqbA20 THR 3 H -0.01 0.31 0.08 -0.55 8.28 8.11 2cqbA20 THR 3 HA -0.00 0.08 0.78 -0.75 4.39 4.49 2cqbA20 THR 3 HB -0.00 0.00 -0.02 -0.04 4.32 4.26 2cqbA20 THR 3 HG23 -0.00 0.01 -0.32 -0.04 1.22 0.87 2cqbA20 THR 4 H 0.00 0.15 0.11 -0.55 8.28 8.00 2cqbA20 THR 4 HA 0.01 0.03 0.34 -0.75 4.39 4.01 2cqbA20 THR 4 HB 0.01 0.29 0.34 -0.04 4.32 4.92 2cqbA20 THR 4 HG23 0.02 -0.01 0.13 -0.04 1.22 1.32 2cqbA20 LYS 5 H -0.00 0.08 -0.11 -0.55 8.42 7.84 2cqbA20 LYS 5 HA -0.02 0.20 0.46 -0.75 4.32 4.20 2cqbA20 LYS 5 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.84 2cqbA20 LYS 5 HB3 -0.03 0.03 0.17 -0.04 1.79 1.91 2cqbA20 LYS 5 HG2 -0.02 0.01 -0.24 -0.04 1.46 1.17 2cqbA20 LYS 5 HG3 -0.02 0.00 -0.08 -0.04 1.46 1.33 2cqbA20 LYS 5 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 2cqbA20 LYS 5 HD3 -0.04 0.05 -0.06 -0.04 1.68 1.60 2cqbA20 LYS 5 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.93 2cqbA20 LYS 5 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2cqbA20 ARG 6 H 0.01 0.39 -0.57 -0.55 8.46 7.73 2cqbA20 ARG 6 HA 0.02 0.25 0.90 -0.75 4.34 4.75 2cqbA20 ARG 6 HB2 0.04 -0.07 -0.02 -0.04 1.90 1.81 2cqbA20 ARG 6 HB3 0.08 0.13 -0.04 -0.04 1.80 1.93 2cqbA20 ARG 6 HG2 0.06 0.11 -0.41 -0.04 1.67 1.39 2cqbA20 ARG 6 HG3 0.03 -0.20 -0.55 -0.04 1.67 0.91 2cqbA20 ARG 6 HD2 0.03 -0.04 -0.09 -0.04 3.22 3.09 2cqbA20 ARG 6 HD3 0.05 0.18 -0.09 -0.04 3.22 3.31 2cqbA20 VAL 7 H 0.04 0.09 0.12 -0.55 8.24 7.94 2cqbA20 VAL 7 HA 0.10 0.32 0.79 -0.75 4.13 4.59 2cqbA20 VAL 7 HB 0.09 0.01 0.24 -0.04 2.12 2.41 2cqbA20 VAL 7 HG13 0.21 -0.00 -0.18 -0.04 0.97 0.96 2cqbA20 VAL 7 HG23 0.06 -0.02 -0.02 -0.04 0.95 0.93 2cqbA20 LEU 8 H 0.01 0.64 0.41 -0.55 8.37 8.88 2cqbA20 LEU 8 HA -0.01 0.06 0.62 -0.75 4.35 4.27 2cqbA20 LEU 8 HB2 -0.09 -0.06 0.02 -0.04 1.64 1.47 2cqbA20 LEU 8 HB3 -0.11 0.01 -0.07 -0.04 1.64 1.43 2cqbA20 LEU 8 HG -0.57 0.16 0.03 -0.04 1.64 1.21 2cqbA20 LEU 8 HD13 -1.11 0.04 -0.04 -0.04 0.93 -0.22 2cqbA20 LEU 8 HD23 -0.25 0.01 -0.35 -0.04 0.89 0.27 2cqbA20 TYR 9 H 0.10 0.65 0.27 -0.55 8.29 8.76 2cqbA20 TYR 9 HA -0.39 0.23 1.14 -0.75 4.56 4.78 2cqbA20 TYR 9 HB2 -0.26 -0.11 0.06 -0.04 3.06 2.71 2cqbA20 TYR 9 HB3 -0.07 0.31 -0.00 -0.04 2.98 3.17 2cqbA20 TYR 9 HD2 -0.56 -0.06 -0.13 -0.04 7.15 6.35 2cqbA20 TYR 9 HE2 -0.11 -0.05 -0.14 -0.04 6.85 6.51 2cqbA20 VAL 10 H -0.78 0.47 0.34 -0.55 8.24 7.72 2cqbA20 VAL 10 HA -0.24 0.39 1.13 -0.75 4.13 4.66 2cqbA20 VAL 10 HB -0.35 -0.13 -0.01 -0.04 2.12 1.58 2cqbA20 VAL 10 HG13 -0.07 0.00 -0.09 -0.04 0.97 0.77 2cqbA20 VAL 10 HG23 -0.21 0.01 -0.26 -0.04 0.95 0.45 2cqbA20 GLY 11 H -0.15 0.63 0.39 -0.55 8.43 8.76 2cqbA20 GLY 11 HA2 -0.15 0.27 1.14 -0.51 4.01 4.76 2cqbA20 GLY 11 HA3 -0.02 0.02 0.42 -0.51 4.01 3.92 2cqbA20 GLY 12 H 0.02 0.28 0.30 -0.55 8.43 8.48 2cqbA20 GLY 12 HA2 0.03 0.03 0.45 -0.51 4.01 4.01 2cqbA20 GLY 12 HA3 0.02 0.08 0.56 -0.51 4.01 4.16 2cqbA20 LEU 13 H -0.05 0.07 -0.58 -0.55 8.37 7.26 2cqbA20 LEU 13 HA -0.11 0.07 0.15 -0.75 4.35 3.71 2cqbA20 LEU 13 HB2 -0.21 -0.09 -0.27 -0.04 1.64 1.02 2cqbA20 LEU 13 HB3 -0.25 -0.10 -0.01 -0.04 1.64 1.23 2cqbA20 LEU 13 HG -0.20 0.04 -0.43 -0.04 1.64 1.01 2cqbA20 LEU 13 HD13 -0.38 -0.03 -0.32 -0.04 0.93 0.16 2cqbA20 LEU 13 HD23 -0.19 -0.00 -0.19 -0.04 0.89 0.47 2cqbA20 ALA 14 H -0.22 -0.01 0.05 -0.55 8.40 7.67 2cqbA20 ALA 14 HA 0.04 0.33 0.80 -0.75 4.34 4.76 2cqbA20 ALA 14 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.36 2cqbA20 GLU 15 H 0.08 0.21 0.15 -0.55 8.60 8.49 2cqbA20 GLU 15 HA -0.02 0.21 0.53 -0.75 4.29 4.25 2cqbA20 GLU 15 HB2 -0.03 0.04 0.12 -0.04 2.09 2.18 2cqbA20 GLU 15 HB3 0.02 0.05 0.11 -0.04 1.99 2.13 2cqbA20 GLU 15 HG2 0.07 -0.02 0.07 -0.04 2.34 2.41 2cqbA20 GLU 15 HG3 0.06 0.02 -0.29 -0.04 2.34 2.09 2cqbA20 GLU 16 H 0.12 0.02 -0.22 -0.55 8.60 7.97 2cqbA20 GLU 16 HA 0.08 0.26 0.80 -0.75 4.29 4.68 2cqbA20 GLU 16 HB2 0.14 0.01 -0.01 -0.04 2.09 2.18 2cqbA20 GLU 16 HB3 0.39 -0.01 0.03 -0.04 1.99 2.36 2cqbA20 GLU 16 HG2 0.13 0.00 0.04 -0.04 2.34 2.47 2cqbA20 GLU 16 HG3 0.15 -0.03 0.17 -0.04 2.34 2.58 2cqbA20 VAL 17 H 0.04 0.29 -0.52 -0.55 8.24 7.51 2cqbA20 VAL 17 HA -0.15 0.11 0.85 -0.75 4.13 4.19 2cqbA20 VAL 17 HB -0.28 0.10 0.04 -0.04 2.12 1.94 2cqbA20 VAL 17 HG13 -0.31 0.00 -0.15 -0.04 0.97 0.47 2cqbA20 VAL 17 HG23 -1.29 -0.02 -0.13 -0.04 0.95 -0.54 2cqbA20 ASP 18 H -0.07 0.10 0.19 -0.55 8.40 8.07 2cqbA20 ASP 18 HA -0.10 0.28 0.61 -0.75 4.63 4.66 2cqbA20 ASP 18 HB2 -0.01 -0.14 -0.02 -0.04 2.71 2.50 2cqbA20 ASP 18 HB3 -0.01 0.02 0.13 -0.04 2.70 2.80 2cqbA20 ASP 19 H -0.06 0.28 0.09 -0.55 8.40 8.16 2cqbA20 ASP 19 HA -0.07 0.07 0.26 -0.75 4.63 4.13 2cqbA20 ASP 19 HB2 -0.01 0.04 -0.01 -0.04 2.71 2.70 2cqbA20 ASP 19 HB3 -0.04 0.06 0.03 -0.04 2.70 2.70 2cqbA20 LYS 20 H -0.02 0.04 -0.50 -0.55 8.42 7.39 2cqbA20 LYS 20 HA -0.05 0.13 0.42 -0.75 4.32 4.07 2cqbA20 LYS 20 HB2 -0.01 -0.07 0.06 -0.04 1.87 1.81 2cqbA20 LYS 20 HB3 -0.02 0.08 -0.04 -0.04 1.79 1.77 2cqbA20 LYS 20 HG2 -0.08 0.07 -0.01 -0.04 1.46 1.40 2cqbA20 LYS 20 HG3 -0.05 -0.07 -0.03 -0.04 1.46 1.28 2cqbA20 LYS 20 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 2cqbA20 LYS 20 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.65 2cqbA20 LYS 20 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 2cqbA20 LYS 20 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 2cqbA20 VAL 21 H 0.01 0.03 -0.03 -0.55 8.24 7.70 2cqbA20 VAL 21 HA 0.10 0.10 0.38 -0.75 4.13 3.97 2cqbA20 VAL 21 HB -0.04 -0.17 0.22 -0.04 2.12 2.09 2cqbA20 VAL 21 HG13 0.17 0.03 -0.08 -0.04 0.97 1.04 2cqbA20 VAL 21 HG23 0.13 0.07 0.15 -0.04 0.95 1.26 2cqbA20 LEU 22 H -0.04 0.54 -0.19 -0.55 8.37 8.14 2cqbA20 LEU 22 HA 0.07 0.09 0.36 -0.75 4.35 4.12 2cqbA20 LEU 22 HB2 -0.18 0.02 -0.09 -0.04 1.64 1.35 2cqbA20 LEU 22 HB3 -0.50 0.02 -0.17 -0.04 1.64 0.95 2cqbA20 LEU 22 HG -0.19 -0.06 -0.16 -0.04 1.64 1.18 2cqbA20 LEU 22 HD13 -0.32 -0.01 -0.25 -0.04 0.93 0.32 2cqbA20 LEU 22 HD23 -0.27 0.02 -0.14 -0.04 0.89 0.46 2cqbA20 HIS 23 H 0.09 0.48 -0.27 -0.55 8.41 8.16 2cqbA20 HIS 23 HA 0.00 -0.03 0.31 -0.75 4.63 4.16 2cqbA20 HIS 23 HB2 -0.02 -0.04 0.11 -0.04 3.26 3.27 2cqbA20 HIS 23 HB3 -0.01 0.09 0.30 -0.04 3.20 3.53 2cqbA20 HIS 23 HD2 -0.01 -0.02 -0.06 -0.04 6.97 6.83 2cqbA20 HIS 23 HE1 -0.00 0.00 -0.07 -0.04 7.75 7.64 2cqbA20 ALA 24 H 0.23 0.51 -0.26 -0.55 8.40 8.33 2cqbA20 ALA 24 HA 0.19 0.09 0.58 -0.75 4.34 4.45 2cqbA20 ALA 24 HB3 0.13 0.02 0.08 -0.04 1.41 1.60 2cqbA20 ALA 25 H 0.20 0.26 -0.28 -0.55 8.40 8.03 2cqbA20 ALA 25 HA 0.09 0.09 0.60 -0.75 4.34 4.36 2cqbA20 ALA 25 HB3 0.29 0.03 0.09 -0.04 1.41 1.79 2cqbA20 PHE 26 H 0.30 0.32 -0.36 -0.55 8.34 8.05 2cqbA20 PHE 26 HA 0.11 0.14 0.86 -0.75 4.62 4.97 2cqbA20 PHE 26 HB2 0.06 0.11 -0.05 -0.04 3.15 3.22 2cqbA20 PHE 26 HB3 0.23 -0.12 0.04 -0.04 3.06 3.16 2cqbA20 PHE 26 HD2 0.31 -0.07 -0.28 -0.04 7.28 7.21 2cqbA20 PHE 26 HE2 0.07 -0.02 -0.14 -0.04 7.38 7.24 2cqbA20 PHE 26 HZ 0.06 0.01 -0.13 -0.04 7.32 7.21 2cqbA20 ILE 27 H 0.02 0.08 -0.29 -0.55 8.25 7.50 2cqbA20 ILE 27 HA -0.18 -0.05 0.44 -0.75 4.18 3.63 2cqbA20 ILE 27 HB -0.11 0.14 0.29 -0.04 1.89 2.17 2cqbA20 ILE 27 HG12 -0.02 -0.06 0.03 -0.04 1.49 1.40 2cqbA20 ILE 27 HG13 -0.08 0.03 0.06 -0.04 1.21 1.17 2cqbA20 ILE 27 HG23 -0.03 0.09 -0.06 -0.04 0.93 0.88 2cqbA20 ILE 27 HD13 -0.29 -0.01 0.09 -0.04 0.88 0.62 2cqbA20 PRO 28 HA -0.11 0.05 0.31 -0.51 4.44 4.18 2cqbA20 PRO 28 HB2 -0.50 -0.05 0.01 -0.04 2.28 1.70 2cqbA20 PRO 28 HB3 -0.20 0.01 0.01 -0.04 2.02 1.80 2cqbA20 PRO 28 HG2 -0.28 0.10 -0.04 -0.04 2.03 1.77 2cqbA20 PRO 28 HG3 -0.13 0.03 -0.01 -0.04 2.03 1.88 2cqbA20 PRO 28 HD2 -0.20 -0.02 -0.62 -0.04 3.68 2.79 2cqbA20 PRO 28 HD3 -0.07 0.15 -0.13 -0.04 3.65 3.56 2cqbA20 PHE 29 H -0.46 0.11 -0.17 -0.55 8.34 7.28 2cqbA20 PHE 29 HA 0.02 -0.02 0.30 -0.75 4.62 4.17 2cqbA20 PHE 29 HB2 0.02 0.08 0.09 -0.04 3.15 3.30 2cqbA20 PHE 29 HB3 0.29 -0.06 -0.05 -0.04 3.06 3.20 2cqbA20 PHE 29 HD2 0.04 0.00 0.04 -0.04 7.28 7.32 2cqbA20 PHE 29 HE2 -0.46 0.03 0.01 -0.04 7.38 6.91 2cqbA20 PHE 29 HZ -0.19 -0.01 0.09 -0.04 7.32 7.17 2cqbA20 GLY 30 H -0.05 0.22 -0.22 -0.55 8.43 7.84 2cqbA20 GLY 30 HA2 -0.00 0.24 0.72 -0.51 4.01 4.45 2cqbA20 GLY 30 HA3 -0.06 -0.24 0.29 -0.51 4.01 3.49 2cqbA20 ASP 31 H -0.09 -0.01 0.08 -0.55 8.40 7.83 2cqbA20 ASP 31 HA -0.12 0.32 0.96 -0.75 4.63 5.04 2cqbA20 ASP 31 HB2 -0.04 -0.11 0.21 -0.04 2.71 2.73 2cqbA20 ASP 31 HB3 -0.04 0.09 0.07 -0.04 2.70 2.78 2cqbA20 ILE 32 H -0.24 0.30 -0.09 -0.55 8.25 7.67 2cqbA20 ILE 32 HA -0.19 0.01 0.37 -0.75 4.18 3.61 2cqbA20 ILE 32 HB -0.20 0.03 0.04 -0.04 1.89 1.72 2cqbA20 ILE 32 HG12 -0.23 -0.05 -0.12 -0.04 1.49 1.05 2cqbA20 ILE 32 HG13 -0.31 0.07 -0.10 -0.04 1.21 0.84 2cqbA20 ILE 32 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.69 2cqbA20 ILE 32 HD13 -0.19 0.04 -0.08 -0.04 0.88 0.61 2cqbA20 THR 33 H -0.00 0.60 0.39 -0.55 8.28 8.72 2cqbA20 THR 33 HA 0.01 0.13 0.66 -0.75 4.39 4.43 2cqbA20 THR 33 HB 0.03 -0.04 0.03 -0.04 4.32 4.30 2cqbA20 THR 33 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 2cqbA20 ASP 34 H 0.04 0.24 0.18 -0.55 8.40 8.32 2cqbA20 ASP 34 HA 0.04 0.10 0.42 -0.75 4.63 4.43 2cqbA20 ASP 34 HB2 0.03 0.00 0.02 -0.04 2.71 2.72 2cqbA20 ASP 34 HB3 0.03 0.22 0.05 -0.04 2.70 2.95 2cqbA20 ILE 35 H 0.03 0.24 0.18 -0.55 8.25 8.15 2cqbA20 ILE 35 HA 0.05 0.26 1.14 -0.75 4.18 4.87 2cqbA20 ILE 35 HB 0.02 -0.03 0.05 -0.04 1.89 1.89 2cqbA20 ILE 35 HG12 0.00 0.00 -0.05 -0.04 1.49 1.40 2cqbA20 ILE 35 HG13 0.04 -0.08 -0.44 -0.04 1.21 0.68 2cqbA20 ILE 35 HG23 -0.04 -0.00 -0.06 -0.04 0.93 0.79 2cqbA20 ILE 35 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 2cqbA20 GLN 36 H 0.07 0.77 0.39 -0.55 8.47 9.15 2cqbA20 GLN 36 HA 0.01 0.17 1.00 -0.75 4.36 4.79 2cqbA20 GLN 36 HB2 0.11 0.02 0.17 -0.04 2.15 2.41 2cqbA20 GLN 36 HB3 0.02 0.00 -0.01 -0.04 2.02 1.99 2cqbA20 GLN 36 HG2 -0.03 0.01 -0.05 -0.04 2.40 2.28 2cqbA20 GLN 36 HG3 0.00 0.05 -0.06 -0.04 2.39 2.34 2cqbA20 GLN 36 HE21 0.02 0.15 -0.42 -0.04 6.97 6.68 2cqbA20 GLN 36 HE22 0.04 -0.02 -0.44 -0.04 7.69 7.22 2cqbA20 ILE 37 H -0.01 0.22 0.09 -0.55 8.25 8.01 2cqbA20 ILE 37 HA -0.10 0.22 0.97 -0.75 4.18 4.51 2cqbA20 ILE 37 HB -0.04 0.01 0.16 -0.04 1.89 1.98 2cqbA20 ILE 37 HG12 -0.04 -0.08 -0.62 -0.04 1.49 0.70 2cqbA20 ILE 37 HG13 -0.06 -0.14 -0.03 -0.04 1.21 0.94 2cqbA20 ILE 37 HG23 -0.09 0.02 -0.04 -0.04 0.93 0.78 2cqbA20 ILE 37 HD13 -0.15 -0.00 -0.01 -0.04 0.88 0.68 2cqbA20 PRO 38 HA 0.00 0.05 0.48 -0.51 4.44 4.46 2cqbA20 PRO 38 HB2 0.08 0.03 -0.00 -0.04 2.28 2.34 2cqbA20 PRO 38 HB3 0.07 0.03 0.06 -0.04 2.02 2.14 2cqbA20 PRO 38 HG2 -0.63 -0.01 0.13 -0.04 2.03 1.48 2cqbA20 PRO 38 HG3 0.06 0.05 0.01 -0.04 2.03 2.11 2cqbA20 PRO 38 HD2 -0.30 0.18 0.25 -0.04 3.68 3.77 2cqbA20 PRO 38 HD3 0.05 0.10 -0.06 -0.04 3.65 3.70 2cqbA20 LEU 39 H 0.02 0.21 0.26 -0.55 8.37 8.31 2cqbA20 LEU 39 HA 0.03 0.19 0.63 -0.75 4.35 4.44 2cqbA20 LEU 39 HB2 0.01 0.04 0.01 -0.04 1.64 1.66 2cqbA20 LEU 39 HB3 0.01 -0.17 -0.15 -0.04 1.64 1.29 2cqbA20 LEU 39 HG -0.01 0.03 -0.59 -0.04 1.64 1.02 2cqbA20 LEU 39 HD13 -0.00 0.03 0.01 -0.04 0.93 0.93 2cqbA20 LEU 39 HD23 0.03 -0.00 -0.40 -0.04 0.89 0.47 2cqbA20 ASP 40 H 0.03 0.05 0.06 -0.55 8.40 8.00 2cqbA20 ASP 40 HA 0.07 0.25 0.66 -0.75 4.63 4.86 2cqbA20 ASP 40 HB2 0.06 0.19 0.14 -0.04 2.71 3.06 2cqbA20 ASP 40 HB3 0.06 -0.44 0.18 -0.04 2.70 2.46 2cqbA20 TYR 41 H 0.18 0.08 0.23 -0.55 8.29 8.24 2cqbA20 TYR 41 HA 0.00 0.30 0.85 -0.75 4.56 4.96 2cqbA20 TYR 41 HB2 0.01 0.08 0.06 -0.04 3.06 3.16 2cqbA20 TYR 41 HB3 0.01 -0.05 0.14 -0.04 2.98 3.04 2cqbA20 TYR 41 HD2 0.00 -0.03 -0.22 -0.04 7.15 6.87 2cqbA20 TYR 41 HE2 0.00 0.01 -0.03 -0.04 6.85 6.78 2cqbA20 GLU 42 H 0.20 -0.12 0.17 -0.55 8.60 8.31 2cqbA20 GLU 42 HA 0.00 0.25 0.71 -0.75 4.29 4.50 2cqbA20 GLU 42 HB2 0.12 -0.10 0.17 -0.04 2.09 2.23 2cqbA20 GLU 42 HB3 0.07 0.09 0.00 -0.04 1.99 2.11 2cqbA20 GLU 42 HG2 0.31 0.08 0.01 -0.04 2.34 2.71 2cqbA20 GLU 42 HG3 0.25 -0.05 0.02 -0.04 2.34 2.53 2cqbA20 THR 43 H 0.04 -0.18 0.05 -0.55 8.28 7.64 2cqbA20 THR 43 HA -0.01 0.33 0.84 -0.75 4.39 4.79 2cqbA20 THR 43 HB -0.01 0.09 0.07 -0.04 4.32 4.43 2cqbA20 THR 43 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 2cqbA20 GLU 44 H 0.01 -0.25 -0.29 -0.55 8.60 7.53 2cqbA20 GLU 44 HA 0.01 0.03 0.30 -0.75 4.29 3.87 2cqbA20 GLU 44 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.14 2cqbA20 GLU 44 HB3 -0.04 0.08 -0.16 -0.04 1.99 1.83 2cqbA20 GLU 44 HG2 -0.05 -0.03 -0.85 -0.04 2.34 1.37 2cqbA20 GLU 44 HG3 -0.03 0.05 -0.09 -0.04 2.34 2.23 2cqbA20 LYS 45 H -0.00 -0.15 -0.61 -0.55 8.42 7.11 2cqbA20 LYS 45 HA -0.06 0.19 0.89 -0.75 4.32 4.59 2cqbA20 LYS 45 HB2 -0.03 -0.14 -0.00 -0.04 1.87 1.65 2cqbA20 LYS 45 HB3 -0.11 0.11 -0.03 -0.04 1.79 1.72 2cqbA20 LYS 45 HG2 -0.06 0.05 -0.02 -0.04 1.46 1.39 2cqbA20 LYS 45 HG3 -0.03 0.10 -0.00 -0.04 1.46 1.48 2cqbA20 LYS 45 HD2 -0.09 0.03 0.01 -0.04 1.69 1.61 2cqbA20 LYS 45 HD3 -0.05 0.00 0.02 -0.04 1.68 1.61 2cqbA20 LYS 45 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 2cqbA20 LYS 45 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 2cqbA20 HIS 46 H -0.13 0.17 0.16 -0.55 8.41 8.07 2cqbA20 HIS 46 HA -0.05 0.18 0.63 -0.75 4.63 4.64 2cqbA20 HIS 46 HB2 -0.21 0.01 0.16 -0.04 3.26 3.18 2cqbA20 HIS 46 HB3 -0.11 0.02 0.12 -0.04 3.20 3.18 2cqbA20 HIS 46 HD2 -0.08 -0.01 0.09 -0.04 6.97 6.92 2cqbA20 HIS 46 HE1 -0.03 0.07 -0.34 -0.04 7.75 7.40 2cqbA20 ARG 47 H 0.24 0.17 0.20 -0.55 8.46 8.52 2cqbA20 ARG 47 HA 0.14 0.13 0.47 -0.75 4.34 4.32 2cqbA20 ARG 47 HB2 0.29 0.00 0.11 -0.04 1.90 2.26 2cqbA20 ARG 47 HB3 0.50 -0.03 0.02 -0.04 1.80 2.26 2cqbA20 ARG 47 HG2 0.14 0.04 -0.01 -0.04 1.67 1.79 2cqbA20 ARG 47 HG3 0.11 -0.00 0.04 -0.04 1.67 1.78 2cqbA20 ARG 47 HD2 0.06 -0.01 -0.04 -0.04 3.22 3.18 2cqbA20 ARG 47 HD3 0.04 0.01 -0.03 -0.04 3.22 3.21 2cqbA20 GLY 48 H 0.40 -0.05 -0.05 -0.55 8.43 8.17 2cqbA20 GLY 48 HA2 0.11 0.10 0.09 -0.51 4.01 3.80 2cqbA20 GLY 48 HA3 0.19 0.23 0.76 -0.51 4.01 4.67 2cqbA20 PHE 49 H -0.29 0.17 0.21 -0.55 8.34 7.88 2cqbA20 PHE 49 HA -0.39 0.17 0.51 -0.75 4.62 4.15 2cqbA20 PHE 49 HB2 -0.63 0.17 0.32 -0.04 3.15 2.96 2cqbA20 PHE 49 HB3 -0.15 0.06 0.02 -0.04 3.06 2.95 2cqbA20 PHE 49 HD2 -0.01 -0.07 -0.17 -0.04 7.28 6.99 2cqbA20 PHE 49 HE2 0.24 -0.03 -0.01 -0.04 7.38 7.54 2cqbA20 PHE 49 HZ 0.13 0.01 -0.02 -0.04 7.32 7.40 2cqbA20 ALA 50 H -0.57 0.54 0.42 -0.55 8.40 8.25 2cqbA20 ALA 50 HA -0.28 0.12 0.58 -0.75 4.34 4.00 2cqbA20 ALA 50 HB3 -0.28 0.04 -0.06 -0.04 1.41 1.07 2cqbA20 PHE 51 H 0.06 0.51 0.32 -0.55 8.34 8.68 2cqbA20 PHE 51 HA -0.01 0.36 1.07 -0.75 4.62 5.28 2cqbA20 PHE 51 HB2 0.01 -0.09 0.15 -0.04 3.15 3.18 2cqbA20 PHE 51 HB3 0.05 0.04 -0.04 -0.04 3.06 3.06 2cqbA20 PHE 51 HD2 0.08 0.01 -0.14 -0.04 7.28 7.18 2cqbA20 PHE 51 HE2 0.30 -0.07 -0.02 -0.04 7.38 7.55 2cqbA20 PHE 51 HZ 0.34 -0.00 -0.03 -0.04 7.32 7.59 2cqbA20 VAL 52 H 0.04 0.75 0.31 -0.55 8.24 8.79 2cqbA20 VAL 52 HA 0.07 0.13 1.06 -0.75 4.13 4.64 2cqbA20 VAL 52 HB 0.20 -0.00 0.08 -0.04 2.12 2.36 2cqbA20 VAL 52 HG13 0.22 0.00 -0.17 -0.04 0.97 0.98 2cqbA20 VAL 52 HG23 -0.24 -0.01 -0.20 -0.04 0.95 0.45 2cqbA20 GLU 53 H 0.12 0.67 0.37 -0.55 8.60 9.21 2cqbA20 GLU 53 HA 0.18 0.13 0.82 -0.75 4.29 4.66 2cqbA20 GLU 53 HB2 0.09 0.02 0.00 -0.04 2.09 2.15 2cqbA20 GLU 53 HB3 0.08 -0.18 0.22 -0.04 1.99 2.08 2cqbA20 GLU 53 HG2 0.08 0.05 -0.19 -0.04 2.34 2.24 2cqbA20 GLU 53 HG3 0.09 -0.03 -0.10 -0.04 2.34 2.26 2cqbA20 PHE 54 H 0.35 0.55 0.15 -0.55 8.34 8.84 2cqbA20 PHE 54 HA 0.04 0.01 0.60 -0.75 4.62 4.52 2cqbA20 PHE 54 HB2 0.03 0.20 0.23 -0.04 3.15 3.56 2cqbA20 PHE 54 HB3 0.03 -0.12 0.01 -0.04 3.06 2.94 2cqbA20 PHE 54 HD2 0.04 -0.13 -0.38 -0.04 7.28 6.77 2cqbA20 PHE 54 HE2 0.05 0.01 -0.15 -0.04 7.38 7.26 2cqbA20 PHE 54 HZ 0.34 0.04 -0.04 -0.04 7.32 7.62 2cqbA20 GLU 55 H 0.02 0.08 0.06 -0.55 8.60 8.21 2cqbA20 GLU 55 HA 0.05 0.10 0.39 -0.75 4.29 4.07 2cqbA20 GLU 55 HB2 -0.00 0.15 0.20 -0.04 2.09 2.40 2cqbA20 GLU 55 HB3 0.03 -0.11 0.11 -0.04 1.99 1.98 2cqbA20 GLU 55 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 2cqbA20 GLU 55 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 2cqbA20 LEU 56 H 0.12 -0.02 -0.09 -0.55 8.37 7.83 2cqbA20 LEU 56 HA 0.06 0.30 0.88 -0.75 4.35 4.83 2cqbA20 LEU 56 HB2 0.08 -0.10 0.01 -0.04 1.64 1.59 2cqbA20 LEU 56 HB3 0.05 -0.14 0.18 -0.04 1.64 1.69 2cqbA20 LEU 56 HG 0.04 -0.04 -0.15 -0.04 1.64 1.45 2cqbA20 LEU 56 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 2cqbA20 LEU 56 HD23 0.03 0.06 -0.06 -0.04 0.89 0.88 2cqbA20 ALA 57 H 0.04 0.11 0.15 -0.55 8.40 8.15 2cqbA20 ALA 57 HA 0.02 0.53 0.83 -0.75 4.34 4.96 2cqbA20 ALA 57 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 2cqbA20 GLU 58 H 0.03 0.07 0.12 -0.55 8.60 8.27 2cqbA20 GLU 58 HA 0.01 0.10 0.37 -0.75 4.29 4.01 2cqbA20 GLU 58 HB2 0.04 -0.09 0.14 -0.04 2.09 2.14 2cqbA20 GLU 58 HB3 0.02 0.11 0.04 -0.04 1.99 2.12 2cqbA20 GLU 58 HG2 0.01 0.01 0.11 -0.04 2.34 2.43 2cqbA20 GLU 58 HG3 0.02 -0.05 0.13 -0.04 2.34 2.41 2cqbA20 ASP 59 H 0.08 0.06 -0.17 -0.55 8.40 7.82 2cqbA20 ASP 59 HA 0.10 0.11 0.29 -0.75 4.63 4.38 2cqbA20 ASP 59 HB2 0.23 0.15 -0.18 -0.04 2.71 2.87 2cqbA20 ASP 59 HB3 0.12 0.03 0.03 -0.04 2.70 2.84 2cqbA20 ALA 60 H 0.11 0.08 -0.62 -0.55 8.40 7.41 2cqbA20 ALA 60 HA -0.80 -0.01 0.34 -0.75 4.34 3.11 2cqbA20 ALA 60 HB3 -0.25 0.07 0.11 -0.04 1.41 1.30 2cqbA20 ALA 61 H -0.08 0.68 0.03 -0.55 8.40 8.48 2cqbA20 ALA 61 HA -0.12 -0.04 0.37 -0.75 4.34 3.80 2cqbA20 ALA 61 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 2cqbA20 ALA 62 H -0.07 0.49 -0.23 -0.55 8.40 8.05 2cqbA20 ALA 62 HA -0.05 0.02 0.39 -0.75 4.34 3.94 2cqbA20 ALA 62 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2cqbA20 ALA 63 H -0.34 0.50 -0.19 -0.55 8.40 7.82 2cqbA20 ALA 63 HA -1.70 0.01 0.41 -0.75 4.34 2.30 2cqbA20 ALA 63 HB3 -0.93 0.03 0.10 -0.04 1.41 0.57 2cqbA20 ILE 64 H -0.30 0.47 -0.23 -0.55 8.25 7.64 2cqbA20 ILE 64 HA -0.12 -0.00 0.33 -0.75 4.18 3.64 2cqbA20 ILE 64 HB -0.11 0.10 0.14 -0.04 1.89 1.97 2cqbA20 ILE 64 HG12 -0.12 -0.07 -0.17 -0.04 1.49 1.09 2cqbA20 ILE 64 HG13 -0.25 0.23 -0.04 -0.04 1.21 1.11 2cqbA20 ILE 64 HG23 -0.04 -0.03 -0.21 -0.04 0.93 0.60 2cqbA20 ILE 64 HD13 -0.10 -0.03 -0.16 -0.04 0.88 0.54 2cqbA20 ASP 65 H -0.10 0.51 0.02 -0.55 8.40 8.28 2cqbA20 ASP 65 HA -0.03 -0.01 0.33 -0.75 4.63 4.17 2cqbA20 ASP 65 HB2 -0.04 0.07 0.14 -0.04 2.71 2.83 2cqbA20 ASP 65 HB3 -0.02 0.01 0.01 -0.04 2.70 2.67 2cqbA20 ASN 66 H -0.07 0.12 -1.01 -0.55 8.53 7.02 2cqbA20 ASN 66 HA 0.02 0.14 0.75 -0.75 4.76 4.92 2cqbA20 ASN 66 HB2 0.08 0.06 0.19 -0.04 2.88 3.17 2cqbA20 ASN 66 HB3 0.13 -0.05 0.02 -0.04 2.79 2.86 2cqbA20 ASN 66 HD21 0.01 0.47 0.05 -0.04 7.03 7.52 2cqbA20 ASN 66 HD22 0.06 -0.11 -0.04 -0.04 7.74 7.60 2cqbA20 MET 67 H -0.01 0.46 0.21 -0.55 8.47 8.59 2cqbA20 MET 67 HA 0.04 -0.06 0.29 -0.75 4.52 4.03 2cqbA20 MET 67 HB2 -0.01 0.03 0.03 -0.04 2.15 2.16 2cqbA20 MET 67 HB3 0.10 -0.11 -0.01 -0.04 2.03 1.96 2cqbA20 MET 67 HG2 -0.13 0.19 0.18 -0.04 2.63 2.83 2cqbA20 MET 67 HG3 -0.43 -0.11 -0.02 -0.04 2.56 1.96 2cqbA20 MET 67 HE3 0.05 -0.02 -0.06 -0.04 2.10 2.02 2cqbA20 ASN 68 H -0.01 0.43 -0.89 -0.55 8.53 7.50 2cqbA20 ASN 68 HA 0.02 -0.29 0.49 -0.75 4.76 4.22 2cqbA20 ASN 68 HB2 -0.01 -0.03 0.01 -0.04 2.88 2.81 2cqbA20 ASN 68 HB3 -0.01 0.15 -0.02 -0.04 2.79 2.88 2cqbA20 ASN 68 HD21 0.00 0.13 0.09 -0.04 7.03 7.21 2cqbA20 ASN 68 HD22 0.00 -0.07 0.00 -0.04 7.74 7.63 2cqbA20 GLU 69 H 0.03 0.03 0.48 -0.55 8.60 8.59 2cqbA20 GLU 69 HA 0.03 0.02 0.46 -0.75 4.29 4.04 2cqbA20 GLU 69 HB2 0.01 0.21 0.02 -0.04 2.09 2.30 2cqbA20 GLU 69 HB3 0.02 -0.07 0.22 -0.04 1.99 2.12 2cqbA20 GLU 69 HG2 0.02 -0.04 0.05 -0.04 2.34 2.33 2cqbA20 GLU 69 HG3 0.01 -0.08 -0.09 -0.04 2.34 2.14 2cqbA20 SER 70 H 0.04 0.38 0.02 -0.55 8.46 8.35 2cqbA20 SER 70 HA 0.03 0.17 0.68 -0.75 4.49 4.61 2cqbA20 SER 70 HB2 0.05 0.10 0.07 -0.04 3.95 4.12 2cqbA20 SER 70 HB3 0.04 -0.14 0.02 -0.04 3.93 3.81 2cqbA20 GLU 71 H 0.04 0.16 0.11 -0.55 8.60 8.36 2cqbA20 GLU 71 HA 0.05 0.32 0.89 -0.75 4.29 4.80 2cqbA20 GLU 71 HB2 0.03 0.05 -0.05 -0.04 2.09 2.08 2cqbA20 GLU 71 HB3 0.03 -0.02 0.16 -0.04 1.99 2.11 2cqbA20 GLU 71 HG2 0.04 -0.10 -0.20 -0.04 2.34 2.04 2cqbA20 GLU 71 HG3 0.05 0.03 -0.19 -0.04 2.34 2.19 2cqbA20 LEU 72 H 0.08 0.97 0.28 -0.55 8.37 9.15 2cqbA20 LEU 72 HA 0.14 0.10 0.87 -0.75 4.35 4.71 2cqbA20 LEU 72 HB2 0.12 0.07 -0.17 -0.04 1.64 1.62 2cqbA20 LEU 72 HB3 0.11 0.07 -0.06 -0.04 1.64 1.71 2cqbA20 LEU 72 HG 0.32 -0.02 -0.35 -0.04 1.64 1.56 2cqbA20 LEU 72 HD13 0.27 0.01 0.00 -0.04 0.93 1.17 2cqbA20 LEU 72 HD23 0.06 -0.01 -0.15 -0.04 0.89 0.75 2cqbA20 PHE 73 H 0.23 0.20 0.12 -0.55 8.34 8.34 2cqbA20 PHE 73 HA 0.02 0.04 0.30 -0.75 4.62 4.23 2cqbA20 PHE 73 HB2 0.03 0.20 -0.43 -0.04 3.15 2.91 2cqbA20 PHE 73 HB3 0.03 0.01 0.20 -0.04 3.06 3.26 2cqbA20 PHE 73 HD2 0.03 -0.03 -0.05 -0.04 7.28 7.19 2cqbA20 PHE 73 HE2 0.03 0.01 -0.12 -0.04 7.38 7.27 2cqbA20 PHE 73 HZ 0.03 0.05 -0.05 -0.04 7.32 7.31 2cqbA20 GLY 74 H 0.09 0.03 -0.36 -0.55 8.43 7.64 2cqbA20 GLY 74 HA2 0.04 0.00 0.20 -0.51 4.01 3.74 2cqbA20 GLY 74 HA3 0.04 0.09 0.46 -0.51 4.01 4.09 2cqbA20 ARG 75 H 0.11 0.20 -0.42 -0.55 8.46 7.80 2cqbA20 ARG 75 HA 0.05 0.10 0.65 -0.75 4.34 4.39 2cqbA20 ARG 75 HB2 0.05 -0.02 0.13 -0.04 1.90 2.03 2cqbA20 ARG 75 HB3 0.07 0.02 -0.23 -0.04 1.80 1.63 2cqbA20 ARG 75 HG2 0.08 0.04 -0.24 -0.04 1.67 1.51 2cqbA20 ARG 75 HG3 0.06 0.18 -0.10 -0.04 1.67 1.76 2cqbA20 ARG 75 HD2 0.21 -0.14 -0.27 -0.04 3.22 2.98 2cqbA20 ARG 75 HD3 0.15 -0.20 -0.10 -0.04 3.22 3.04 2cqbA20 THR 76 H 0.04 0.10 0.17 -0.55 8.28 8.04 2cqbA20 THR 76 HA 0.04 0.43 0.87 -0.75 4.39 4.98 2cqbA20 THR 76 HB 0.03 -0.06 0.09 -0.04 4.32 4.33 2cqbA20 THR 76 HG23 0.03 0.02 -0.07 -0.04 1.22 1.16 2cqbA20 ILE 77 H 0.04 0.45 0.28 -0.55 8.25 8.47 2cqbA20 ILE 77 HA 0.02 0.23 0.95 -0.75 4.18 4.62 2cqbA20 ILE 77 HB 0.01 0.01 0.00 -0.04 1.89 1.88 2cqbA20 ILE 77 HG12 0.06 0.02 -0.09 -0.04 1.49 1.44 2cqbA20 ILE 77 HG13 0.06 0.03 0.03 -0.04 1.21 1.29 2cqbA20 ILE 77 HG23 0.01 -0.02 -0.44 -0.04 0.93 0.45 2cqbA20 ILE 77 HD13 0.13 -0.03 -0.13 -0.04 0.88 0.81 2cqbA20 ARG 78 H 0.02 0.37 0.10 -0.55 8.46 8.39 2cqbA20 ARG 78 HA 0.04 0.08 1.00 -0.75 4.34 4.71 2cqbA20 ARG 78 HB2 0.09 -0.09 0.08 -0.04 1.90 1.94 2cqbA20 ARG 78 HB3 0.08 0.05 -0.03 -0.04 1.80 1.86 2cqbA20 ARG 78 HG2 0.03 0.06 -0.12 -0.04 1.67 1.60 2cqbA20 ARG 78 HG3 0.04 0.01 -0.12 -0.04 1.67 1.55 2cqbA20 ARG 78 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 2cqbA20 ARG 78 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 2cqbA20 VAL 79 H 0.04 0.16 0.21 -0.55 8.24 8.10 2cqbA20 VAL 79 HA 0.06 0.43 1.12 -0.75 4.13 4.99 2cqbA20 VAL 79 HB 0.02 0.04 -0.09 -0.04 2.12 2.05 2cqbA20 VAL 79 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 2cqbA20 VAL 79 HG23 0.11 0.04 -0.40 -0.04 0.95 0.66 2cqbA20 ASN 80 H 0.12 0.65 0.32 -0.55 8.53 9.08 2cqbA20 ASN 80 HA -0.00 0.02 0.43 -0.75 4.76 4.45 2cqbA20 ASN 80 HB2 0.02 0.15 -0.26 -0.04 2.88 2.75 2cqbA20 ASN 80 HB3 0.00 0.05 -0.14 -0.04 2.79 2.66 2cqbA20 ASN 80 HD21 -0.05 0.14 -0.08 -0.04 7.03 7.00 2cqbA20 ASN 80 HD22 -0.03 -0.04 0.01 -0.04 7.74 7.64 2cqbA20 LEU 81 H -0.01 0.10 0.12 -0.55 8.37 8.03 2cqbA20 LEU 81 HA 0.02 0.03 0.45 -0.75 4.35 4.10 2cqbA20 LEU 81 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.66 2cqbA20 LEU 81 HB3 0.01 0.19 0.03 -0.04 1.64 1.82 2cqbA20 LEU 81 HG -0.03 -0.08 0.04 -0.04 1.64 1.53 2cqbA20 LEU 81 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.83 2cqbA20 LEU 81 HD23 -0.02 0.03 -0.05 -0.04 0.89 0.81 2cqbA20 ALA 82 H 0.11 0.35 0.33 -0.55 8.40 8.64 2cqbA20 ALA 82 HA 0.29 -0.01 0.44 -0.75 4.34 4.31 2cqbA20 ALA 82 HB3 0.35 0.03 0.07 -0.04 1.41 1.82 2cqbA20 LYS 83 H 0.14 0.03 0.15 -0.55 8.42 8.19 2cqbA20 LYS 83 HA -0.02 0.15 0.48 -0.75 4.32 4.18 2cqbA20 LYS 83 HB2 -0.05 0.05 0.03 -0.04 1.87 1.87 2cqbA20 LYS 83 HB3 -0.12 -0.00 0.08 -0.04 1.79 1.71 2cqbA20 LYS 83 HG2 0.08 -0.05 -0.00 -0.04 1.46 1.45 2cqbA20 LYS 83 HG3 0.02 -0.04 -0.41 -0.04 1.46 1.00 2cqbA20 LYS 83 HD2 0.01 -0.05 -0.13 -0.04 1.69 1.47 2cqbA20 LYS 83 HD3 -0.03 0.07 -0.13 -0.04 1.68 1.55 2cqbA20 LYS 83 HE2 -0.09 -0.03 -0.04 -0.04 2.99 2.80 2cqbA20 LYS 83 HE3 -0.06 -0.02 -0.05 -0.04 2.99 2.82 2cqbA20 PRO 84 HA -0.01 0.03 0.44 -0.51 4.44 4.39 2cqbA20 PRO 84 HB2 -0.01 0.07 0.08 -0.04 2.28 2.37 2cqbA20 PRO 84 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 2cqbA20 PRO 84 HG2 -0.02 0.01 0.13 -0.04 2.03 2.11 2cqbA20 PRO 84 HG3 -0.02 0.03 0.09 -0.04 2.03 2.09 2cqbA20 PRO 84 HD2 -0.03 0.05 0.17 -0.04 3.68 3.83 2cqbA20 PRO 84 HD3 -0.02 0.18 0.18 -0.04 3.65 3.95 2cqbA20 MET 85 H -0.03 0.14 0.23 -0.55 8.47 8.27 2cqbA20 MET 85 HA -0.02 0.03 0.35 -0.75 4.52 4.13 2cqbA20 MET 85 HB2 -0.03 0.03 0.04 -0.04 2.15 2.14 2cqbA20 MET 85 HB3 -0.06 0.02 0.10 -0.04 2.03 2.04 2cqbA20 MET 85 HG2 -0.06 0.03 0.08 -0.04 2.63 2.64 2cqbA20 MET 85 HG3 -0.03 -0.02 -0.04 -0.04 2.56 2.43 2cqbA20 MET 85 HE3 -0.02 0.02 -0.19 -0.04 2.10 1.86 2cqbA20 ARG 86 H -0.01 0.13 0.18 -0.55 8.46 8.21 2cqbA20 ARG 86 HA -0.01 0.21 0.91 -0.75 4.34 4.69 2cqbA20 ARG 86 HB2 -0.01 -0.05 0.05 -0.04 1.90 1.86 2cqbA20 ARG 86 HB3 -0.01 0.03 -0.03 -0.04 1.80 1.76 2cqbA20 ARG 86 HG2 -0.01 0.17 -0.29 -0.04 1.67 1.50 2cqbA20 ARG 86 HG3 -0.01 -0.03 -0.05 -0.04 1.67 1.55 2cqbA20 ARG 86 HD2 -0.01 -0.04 0.10 -0.04 3.22 3.23 2cqbA20 ARG 86 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 2cqbA20 ILE 87 H -0.01 0.23 0.16 -0.55 8.25 8.07 2cqbA20 ILE 87 HA -0.01 0.15 0.97 -0.75 4.18 4.54 2cqbA20 ILE 87 HB -0.01 0.01 0.08 -0.04 1.89 1.93 2cqbA20 ILE 87 HG12 -0.01 -0.01 0.03 -0.04 1.49 1.46 2cqbA20 ILE 87 HG13 -0.01 -0.01 -0.06 -0.04 1.21 1.09 2cqbA20 ILE 87 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.66 2cqbA20 ILE 87 HD13 -0.01 0.06 -0.04 -0.04 0.88 0.85 2cqbA20 LYS 88 H -0.00 0.08 0.19 -0.55 8.42 8.13 2cqbA20 LYS 88 HA -0.00 0.24 0.89 -0.75 4.32 4.69 2cqbA20 LYS 88 HB2 -0.00 0.02 -0.04 -0.04 1.87 1.82 2cqbA20 LYS 88 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.78 2cqbA20 LYS 88 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.40 2cqbA20 LYS 88 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 2cqbA20 LYS 88 HD2 -0.00 0.06 0.09 -0.04 1.69 1.79 2cqbA20 LYS 88 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.64 2cqbA20 LYS 88 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 2cqbA20 LYS 88 HE3 -0.00 -0.02 0.06 -0.04 2.99 2.99 2cqbA20 GLU 89 H -0.00 -0.04 0.13 -0.55 8.60 8.14 2cqbA20 GLU 89 HA -0.00 0.14 0.85 -0.75 4.29 4.52 2cqbA20 GLU 89 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.14 2cqbA20 GLU 89 HB3 -0.00 0.05 -0.06 -0.04 1.99 1.93 2cqbA20 GLU 89 HG2 -0.00 0.02 -0.00 -0.04 2.34 2.32 2cqbA20 GLU 89 HG3 -0.00 -0.03 -0.15 -0.04 2.34 2.12 2cqbA20 SER 90 H -0.00 0.03 0.13 -0.55 8.46 8.07 2cqbA20 SER 90 HA -0.00 0.23 0.91 -0.75 4.49 4.87 2cqbA20 SER 90 HB2 -0.00 0.03 -0.16 -0.04 3.95 3.77 2cqbA20 SER 90 HB3 -0.00 -0.08 0.01 -0.04 3.93 3.81 2cqbA20 GLY 91 H -0.00 -0.04 0.11 -0.55 8.43 7.95 2cqbA20 GLY 91 HA2 -0.00 0.00 0.43 -0.51 4.01 3.93 2cqbA20 GLY 91 HA3 -0.00 0.14 0.56 -0.51 4.01 4.21 2cqbA20 PRO 92 HA -0.00 0.09 0.41 -0.51 4.44 4.42 2cqbA20 PRO 92 HB2 -0.00 0.04 -0.06 -0.04 2.28 2.22 2cqbA20 PRO 92 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 2cqbA20 PRO 92 HG2 -0.00 0.03 0.03 -0.04 2.03 2.05 2cqbA20 PRO 92 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 2cqbA20 PRO 92 HD2 -0.00 0.09 0.22 -0.04 3.68 3.96 2cqbA20 PRO 92 HD3 -0.00 0.06 0.19 -0.04 3.65 3.86 2cqbA20 SER 93 H -0.00 0.20 0.14 -0.55 8.46 8.25 2cqbA20 SER 93 HA -0.00 0.10 0.89 -0.75 4.49 4.73 2cqbA20 SER 93 HB2 -0.00 -0.02 -0.03 -0.04 3.95 3.86 2cqbA20 SER 93 HB3 -0.00 0.11 -0.12 -0.04 3.93 3.87 2cqbA20 SER 94 H -0.00 0.06 0.08 -0.55 8.46 8.05 2cqbA20 SER 94 HA -0.00 0.25 0.95 -0.75 4.49 4.94 2cqbA20 SER 94 HB2 -0.00 -0.11 0.12 -0.04 3.95 3.92 2cqbA20 SER 94 HB3 -0.00 0.07 -0.01 -0.04 3.93 3.94 2cqbA20 GLY 95 H -0.00 0.02 0.07 -0.55 8.43 7.97 2cqbA20 GLY 95 HA2 -0.00 0.06 0.15 -0.51 4.01 3.71 2cqbA20 GLY 95 HA3 -0.00 0.30 0.74 -0.51 4.01 4.53