============================================================================= 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 -6.964 -1.264 9.299 -99.200 -91.000 HIS 30 0.900 -8.325 -0.454 -9.133 -99.200 -91.000 PHE 33 1.000 -8.750 -5.527 -0.775 -99.200 -91.000 PHE 36 1.000 -12.759 -9.557 -2.160 -99.200 -91.000 TYR 48 0.840 5.524 16.309 8.052 -99.200 -91.000 HIS 53 0.900 2.496 1.459 2.614 -99.200 -91.000 PHE 56 1.000 -1.938 3.059 8.094 -99.200 -91.000 PHE 58 1.000 -8.328 3.887 6.691 -99.200 -91.000 PHE 61 1.000 -15.010 -3.699 -1.159 -99.200 -91.000 PHE 80 1.000 2.561 -7.151 -3.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cqbA12 GLY -6 HA2 0.00 -0.08 0.22 -0.51 4.01 3.64 2cqbA12 GLY -6 HA3 0.00 -0.01 0.16 -0.51 4.01 3.64 2cqbA12 SER -5 H 0.00 0.07 0.08 -0.55 8.46 8.07 2cqbA12 SER -5 HA -0.00 0.03 0.50 -0.75 4.49 4.27 2cqbA12 SER -5 HB2 0.00 0.03 0.05 -0.04 3.95 3.99 2cqbA12 SER -5 HB3 -0.00 -0.07 0.02 -0.04 3.93 3.84 2cqbA12 SER -4 H -0.00 -0.06 0.19 -0.55 8.46 8.04 2cqbA12 SER -4 HA 0.00 0.23 0.92 -0.75 4.49 4.89 2cqbA12 SER -4 HB2 0.00 0.09 -0.08 -0.04 3.95 3.92 2cqbA12 SER -4 HB3 0.00 -0.06 0.08 -0.04 3.93 3.91 2cqbA12 GLY -3 H -0.00 -0.06 0.10 -0.55 8.43 7.92 2cqbA12 GLY -3 HA2 -0.00 -0.05 0.36 -0.51 4.01 3.81 2cqbA12 GLY -3 HA3 -0.00 0.30 0.87 -0.51 4.01 4.66 2cqbA12 SER -2 H -0.00 0.13 0.10 -0.55 8.46 8.13 2cqbA12 SER -2 HA -0.00 0.07 0.42 -0.75 4.49 4.23 2cqbA12 SER -2 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.04 2cqbA12 SER -2 HB3 -0.00 0.01 0.21 -0.04 3.93 4.10 2cqbA12 SER -1 H -0.00 0.35 0.32 -0.55 8.46 8.58 2cqbA12 SER -1 HA -0.00 0.10 0.91 -0.75 4.49 4.74 2cqbA12 SER -1 HB2 -0.00 0.02 0.19 -0.04 3.95 4.12 2cqbA12 SER -1 HB3 -0.00 -0.05 0.03 -0.04 3.93 3.86 2cqbA12 GLY 0 H -0.01 0.16 -0.05 -0.55 8.43 8.00 2cqbA12 GLY 0 HA2 -0.00 -0.06 0.38 -0.51 4.01 3.82 2cqbA12 GLY 0 HA3 -0.00 0.22 0.86 -0.51 4.01 4.58 2cqbA12 MET 1 H -0.01 0.23 0.17 -0.55 8.47 8.31 2cqbA12 MET 1 HA -0.01 0.08 0.44 -0.75 4.52 4.29 2cqbA12 MET 1 HB2 -0.01 0.16 -0.32 -0.04 2.15 1.94 2cqbA12 MET 1 HB3 -0.01 -0.02 -0.16 -0.04 2.03 1.80 2cqbA12 MET 1 HG2 -0.01 0.01 -0.05 -0.04 2.63 2.55 2cqbA12 MET 1 HG3 -0.01 -0.03 0.01 -0.04 2.56 2.49 2cqbA12 MET 1 HE3 -0.01 -0.01 0.07 -0.04 2.10 2.11 2cqbA12 ALA 2 H -0.01 0.17 0.10 -0.55 8.40 8.11 2cqbA12 ALA 2 HA -0.01 0.02 0.45 -0.75 4.34 4.05 2cqbA12 ALA 2 HB3 -0.01 0.02 0.15 -0.04 1.41 1.53 2cqbA12 THR 3 H -0.01 0.27 0.37 -0.55 8.28 8.36 2cqbA12 THR 3 HA -0.01 0.07 0.53 -0.75 4.39 4.22 2cqbA12 THR 3 HB -0.01 0.13 -0.33 -0.04 4.32 4.06 2cqbA12 THR 3 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.09 2cqbA12 THR 4 H -0.02 0.22 0.09 -0.55 8.28 8.02 2cqbA12 THR 4 HA -0.01 0.10 0.49 -0.75 4.39 4.21 2cqbA12 THR 4 HB -0.02 0.03 0.31 -0.04 4.32 4.60 2cqbA12 THR 4 HG23 -0.01 -0.01 0.05 -0.04 1.22 1.21 2cqbA12 LYS 5 H -0.01 0.68 0.30 -0.55 8.42 8.83 2cqbA12 LYS 5 HA -0.03 0.12 0.47 -0.75 4.32 4.13 2cqbA12 LYS 5 HB2 -0.02 0.06 0.08 -0.04 1.87 1.95 2cqbA12 LYS 5 HB3 -0.02 -0.04 0.21 -0.04 1.79 1.90 2cqbA12 LYS 5 HG2 -0.05 -0.01 0.11 -0.04 1.46 1.47 2cqbA12 LYS 5 HG3 -0.04 0.01 0.02 -0.04 1.46 1.41 2cqbA12 LYS 5 HD2 -0.02 0.02 0.03 -0.04 1.69 1.68 2cqbA12 LYS 5 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.58 2cqbA12 LYS 5 HE2 -0.04 -0.04 0.02 -0.04 2.99 2.89 2cqbA12 LYS 5 HE3 -0.03 0.02 -0.00 -0.04 2.99 2.93 2cqbA12 ARG 6 H -0.01 0.42 -0.52 -0.55 8.46 7.79 2cqbA12 ARG 6 HA -0.00 0.22 0.92 -0.75 4.34 4.72 2cqbA12 ARG 6 HB2 0.02 -0.01 -0.03 -0.04 1.90 1.84 2cqbA12 ARG 6 HB3 0.06 0.12 -0.01 -0.04 1.80 1.93 2cqbA12 ARG 6 HG2 0.03 0.06 -0.14 -0.04 1.67 1.58 2cqbA12 ARG 6 HG3 0.02 0.02 -0.38 -0.04 1.67 1.29 2cqbA12 ARG 6 HD2 0.00 0.02 -0.13 -0.04 3.22 3.07 2cqbA12 ARG 6 HD3 0.00 -0.14 -0.31 -0.04 3.22 2.73 2cqbA12 VAL 7 H 0.00 0.14 0.22 -0.55 8.24 8.05 2cqbA12 VAL 7 HA 0.09 0.35 1.09 -0.75 4.13 4.90 2cqbA12 VAL 7 HB -0.00 0.01 0.20 -0.04 2.12 2.29 2cqbA12 VAL 7 HG13 0.07 0.02 -0.16 -0.04 0.97 0.86 2cqbA12 VAL 7 HG23 0.01 -0.03 -0.06 -0.04 0.95 0.83 2cqbA12 LEU 8 H 0.09 0.76 0.40 -0.55 8.37 9.07 2cqbA12 LEU 8 HA 0.05 0.11 0.87 -0.75 4.35 4.63 2cqbA12 LEU 8 HB2 0.03 -0.03 0.04 -0.04 1.64 1.64 2cqbA12 LEU 8 HB3 -0.01 0.03 -0.08 -0.04 1.64 1.54 2cqbA12 LEU 8 HG -0.41 0.05 -0.13 -0.04 1.64 1.11 2cqbA12 LEU 8 HD13 -0.70 0.07 -0.07 -0.04 0.93 0.19 2cqbA12 LEU 8 HD23 -0.20 0.02 -0.37 -0.04 0.89 0.31 2cqbA12 TYR 9 H 0.24 0.70 0.30 -0.55 8.29 8.98 2cqbA12 TYR 9 HA 0.16 0.15 0.97 -0.75 4.56 5.08 2cqbA12 TYR 9 HB2 0.44 -0.09 0.08 -0.04 3.06 3.44 2cqbA12 TYR 9 HB3 0.14 0.28 0.04 -0.04 2.98 3.39 2cqbA12 TYR 9 HD2 0.05 -0.08 -0.09 -0.04 7.15 6.99 2cqbA12 TYR 9 HE2 -0.02 -0.03 -0.14 -0.04 6.85 6.62 2cqbA12 VAL 10 H -0.56 0.69 0.43 -0.55 8.24 8.25 2cqbA12 VAL 10 HA -0.28 0.46 1.15 -0.75 4.13 4.70 2cqbA12 VAL 10 HB -0.33 -0.13 0.01 -0.04 2.12 1.63 2cqbA12 VAL 10 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.79 2cqbA12 VAL 10 HG23 -0.25 0.02 -0.25 -0.04 0.95 0.43 2cqbA12 GLY 11 H -0.21 0.51 0.39 -0.55 8.43 8.57 2cqbA12 GLY 11 HA2 -0.15 0.21 1.12 -0.51 4.01 4.68 2cqbA12 GLY 11 HA3 -0.09 0.04 0.39 -0.51 4.01 3.84 2cqbA12 GLY 12 H 0.02 0.33 0.33 -0.55 8.43 8.55 2cqbA12 GLY 12 HA2 0.03 0.04 0.41 -0.51 4.01 3.98 2cqbA12 GLY 12 HA3 0.02 0.13 0.56 -0.51 4.01 4.21 2cqbA12 LEU 13 H -0.03 0.21 -0.25 -0.55 8.37 7.75 2cqbA12 LEU 13 HA -0.04 0.10 0.28 -0.75 4.35 3.93 2cqbA12 LEU 13 HB2 -0.18 -0.11 -0.23 -0.04 1.64 1.08 2cqbA12 LEU 13 HB3 -0.17 -0.08 -0.03 -0.04 1.64 1.31 2cqbA12 LEU 13 HG -0.15 0.01 -0.47 -0.04 1.64 0.99 2cqbA12 LEU 13 HD13 -0.34 -0.03 -0.32 -0.04 0.93 0.20 2cqbA12 LEU 13 HD23 -0.09 0.00 -0.22 -0.04 0.89 0.54 2cqbA12 ALA 14 H -0.13 0.00 0.01 -0.55 8.40 7.74 2cqbA12 ALA 14 HA 0.02 0.31 0.76 -0.75 4.34 4.68 2cqbA12 ALA 14 HB3 -0.06 -0.03 0.06 -0.04 1.41 1.33 2cqbA12 GLU 15 H 0.00 0.18 0.15 -0.55 8.60 8.38 2cqbA12 GLU 15 HA -0.15 0.23 0.60 -0.75 4.29 4.22 2cqbA12 GLU 15 HB2 -0.07 0.08 0.09 -0.04 2.09 2.15 2cqbA12 GLU 15 HB3 -0.02 -0.02 0.14 -0.04 1.99 2.05 2cqbA12 GLU 15 HG2 -0.02 -0.02 -0.27 -0.04 2.34 1.98 2cqbA12 GLU 15 HG3 -0.09 0.01 0.05 -0.04 2.34 2.27 2cqbA12 GLU 16 H -0.05 0.04 -0.12 -0.55 8.60 7.92 2cqbA12 GLU 16 HA -0.01 0.24 0.72 -0.75 4.29 4.48 2cqbA12 GLU 16 HB2 0.10 -0.01 0.04 -0.04 2.09 2.18 2cqbA12 GLU 16 HB3 0.23 0.00 0.07 -0.04 1.99 2.25 2cqbA12 GLU 16 HG2 0.17 0.01 0.05 -0.04 2.34 2.52 2cqbA12 GLU 16 HG3 0.11 -0.02 0.12 -0.04 2.34 2.51 2cqbA12 VAL 17 H -0.05 0.29 -0.74 -0.55 8.24 7.19 2cqbA12 VAL 17 HA -0.26 0.12 0.90 -0.75 4.13 4.14 2cqbA12 VAL 17 HB -0.21 0.10 -0.03 -0.04 2.12 1.94 2cqbA12 VAL 17 HG13 -0.21 -0.00 -0.19 -0.04 0.97 0.53 2cqbA12 VAL 17 HG23 -0.98 -0.01 -0.23 -0.04 0.95 -0.31 2cqbA12 ASP 18 H -0.07 0.09 0.16 -0.55 8.40 8.03 2cqbA12 ASP 18 HA -0.09 0.28 0.62 -0.75 4.63 4.70 2cqbA12 ASP 18 HB2 -0.02 -0.09 0.12 -0.04 2.71 2.67 2cqbA12 ASP 18 HB3 0.02 0.23 -0.04 -0.04 2.70 2.86 2cqbA12 ASP 19 H -0.06 0.28 0.09 -0.55 8.40 8.16 2cqbA12 ASP 19 HA -0.06 0.08 0.25 -0.75 4.63 4.16 2cqbA12 ASP 19 HB2 -0.01 0.06 0.00 -0.04 2.71 2.72 2cqbA12 ASP 19 HB3 -0.04 0.08 0.05 -0.04 2.70 2.75 2cqbA12 LYS 20 H -0.02 0.04 -0.52 -0.55 8.42 7.37 2cqbA12 LYS 20 HA -0.03 0.12 0.42 -0.75 4.32 4.08 2cqbA12 LYS 20 HB2 -0.02 0.08 0.02 -0.04 1.87 1.91 2cqbA12 LYS 20 HB3 -0.02 0.02 0.04 -0.04 1.79 1.79 2cqbA12 LYS 20 HG2 0.01 -0.22 0.01 -0.04 1.46 1.21 2cqbA12 LYS 20 HG3 0.04 0.10 -0.16 -0.04 1.46 1.40 2cqbA12 LYS 20 HD2 0.01 0.05 -0.03 -0.04 1.69 1.67 2cqbA12 LYS 20 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 2cqbA12 LYS 20 HE2 0.06 0.01 -0.03 -0.04 2.99 2.99 2cqbA12 LYS 20 HE3 0.03 0.04 -0.03 -0.04 2.99 3.00 2cqbA12 VAL 21 H 0.01 0.04 -0.02 -0.55 8.24 7.72 2cqbA12 VAL 21 HA 0.12 0.12 0.45 -0.75 4.13 4.07 2cqbA12 VAL 21 HB -0.05 -0.15 0.19 -0.04 2.12 2.07 2cqbA12 VAL 21 HG13 0.12 0.02 -0.09 -0.04 0.97 0.98 2cqbA12 VAL 21 HG23 0.05 0.08 0.15 -0.04 0.95 1.19 2cqbA12 LEU 22 H -0.01 0.64 -0.13 -0.55 8.37 8.32 2cqbA12 LEU 22 HA 0.10 0.08 0.31 -0.75 4.35 4.09 2cqbA12 LEU 22 HB2 -0.11 -0.00 -0.16 -0.04 1.64 1.32 2cqbA12 LEU 22 HB3 -0.29 0.02 -0.17 -0.04 1.64 1.17 2cqbA12 LEU 22 HG -0.14 -0.06 -0.24 -0.04 1.64 1.16 2cqbA12 LEU 22 HD13 -0.27 0.00 -0.26 -0.04 0.93 0.35 2cqbA12 LEU 22 HD23 -0.14 0.01 -0.16 -0.04 0.89 0.56 2cqbA12 HIS 23 H 0.12 0.41 -0.43 -0.55 8.41 7.96 2cqbA12 HIS 23 HA -0.00 0.01 0.40 -0.75 4.63 4.27 2cqbA12 HIS 23 HB2 -0.02 -0.03 0.10 -0.04 3.26 3.27 2cqbA12 HIS 23 HB3 0.00 0.09 0.26 -0.04 3.20 3.51 2cqbA12 HIS 23 HD2 -0.02 -0.03 -0.09 -0.04 6.97 6.78 2cqbA12 HIS 23 HE1 0.00 0.01 -0.08 -0.04 7.75 7.65 2cqbA12 ALA 24 H 0.26 0.54 -0.04 -0.55 8.40 8.61 2cqbA12 ALA 24 HA 0.16 0.07 0.51 -0.75 4.34 4.33 2cqbA12 ALA 24 HB3 0.15 0.01 0.11 -0.04 1.41 1.65 2cqbA12 ALA 25 H 0.21 0.16 -0.67 -0.55 8.40 7.56 2cqbA12 ALA 25 HA 0.13 0.10 0.60 -0.75 4.34 4.42 2cqbA12 ALA 25 HB3 0.32 -0.03 0.06 -0.04 1.41 1.73 2cqbA12 PHE 26 H 0.34 0.29 -0.29 -0.55 8.34 8.13 2cqbA12 PHE 26 HA 0.40 0.16 0.88 -0.75 4.62 5.30 2cqbA12 PHE 26 HB2 0.00 0.13 0.06 -0.04 3.15 3.30 2cqbA12 PHE 26 HB3 0.08 -0.12 0.08 -0.04 3.06 3.06 2cqbA12 PHE 26 HD2 0.21 -0.07 -0.22 -0.04 7.28 7.16 2cqbA12 PHE 26 HE2 0.03 -0.04 -0.15 -0.04 7.38 7.18 2cqbA12 PHE 26 HZ 0.02 -0.02 -0.15 -0.04 7.32 7.13 2cqbA12 ILE 27 H 0.06 0.09 -0.21 -0.55 8.25 7.64 2cqbA12 ILE 27 HA -0.16 -0.07 0.41 -0.75 4.18 3.60 2cqbA12 ILE 27 HB -0.16 0.12 0.20 -0.04 1.89 2.01 2cqbA12 ILE 27 HG12 -0.00 -0.06 0.00 -0.04 1.49 1.39 2cqbA12 ILE 27 HG13 -0.07 0.07 0.06 -0.04 1.21 1.22 2cqbA12 ILE 27 HG23 -0.00 0.08 -0.09 -0.04 0.93 0.87 2cqbA12 ILE 27 HD13 -0.29 -0.03 0.05 -0.04 0.88 0.56 2cqbA12 PRO 28 HA -0.09 0.04 0.31 -0.51 4.44 4.20 2cqbA12 PRO 28 HB2 -0.46 -0.01 -0.04 -0.04 2.28 1.73 2cqbA12 PRO 28 HB3 -0.19 0.00 0.01 -0.04 2.02 1.80 2cqbA12 PRO 28 HG2 -0.17 0.11 -0.05 -0.04 2.03 1.87 2cqbA12 PRO 28 HG3 -0.08 0.03 -0.01 -0.04 2.03 1.92 2cqbA12 PRO 28 HD2 -0.00 -0.02 -0.64 -0.04 3.68 2.97 2cqbA12 PRO 28 HD3 -0.00 0.10 -0.19 -0.04 3.65 3.52 2cqbA12 PHE 29 H -0.12 0.11 -0.25 -0.55 8.34 7.54 2cqbA12 PHE 29 HA 0.04 0.00 0.32 -0.75 4.62 4.23 2cqbA12 PHE 29 HB2 0.11 0.07 0.14 -0.04 3.15 3.43 2cqbA12 PHE 29 HB3 0.33 -0.05 -0.02 -0.04 3.06 3.28 2cqbA12 PHE 29 HD2 0.01 0.01 0.04 -0.04 7.28 7.30 2cqbA12 PHE 29 HE2 -0.30 0.07 0.03 -0.04 7.38 7.14 2cqbA12 PHE 29 HZ -0.15 -0.00 0.07 -0.04 7.32 7.19 2cqbA12 GLY 30 H 0.04 0.19 -0.11 -0.55 8.43 8.00 2cqbA12 GLY 30 HA2 0.04 0.26 0.83 -0.51 4.01 4.64 2cqbA12 GLY 30 HA3 0.01 -0.23 0.31 -0.51 4.01 3.59 2cqbA12 ASP 31 H -0.06 -0.02 0.07 -0.55 8.40 7.84 2cqbA12 ASP 31 HA -0.10 0.31 0.99 -0.75 4.63 5.08 2cqbA12 ASP 31 HB2 -0.02 -0.12 0.20 -0.04 2.71 2.73 2cqbA12 ASP 31 HB3 -0.03 0.08 0.13 -0.04 2.70 2.85 2cqbA12 ILE 32 H -0.24 0.25 -0.07 -0.55 8.25 7.64 2cqbA12 ILE 32 HA -0.20 0.17 0.48 -0.75 4.18 3.87 2cqbA12 ILE 32 HB -0.23 0.02 0.01 -0.04 1.89 1.65 2cqbA12 ILE 32 HG12 -0.34 0.00 -0.02 -0.04 1.49 1.09 2cqbA12 ILE 32 HG13 -0.32 0.06 -0.08 -0.04 1.21 0.83 2cqbA12 ILE 32 HG23 -0.05 -0.06 -0.06 -0.04 0.93 0.73 2cqbA12 ILE 32 HD13 -0.19 0.06 -0.02 -0.04 0.88 0.69 2cqbA12 THR 33 H -0.02 0.20 0.25 -0.55 8.28 8.16 2cqbA12 THR 33 HA 0.01 0.25 0.95 -0.75 4.39 4.84 2cqbA12 THR 33 HB 0.02 -0.01 0.03 -0.04 4.32 4.31 2cqbA12 THR 33 HG23 0.01 0.05 -0.09 -0.04 1.22 1.14 2cqbA12 ASP 34 H 0.01 0.07 0.24 -0.55 8.40 8.18 2cqbA12 ASP 34 HA 0.02 0.14 0.55 -0.75 4.63 4.59 2cqbA12 ASP 34 HB2 0.02 0.15 -0.26 -0.04 2.71 2.58 2cqbA12 ASP 34 HB3 0.03 -0.06 -0.07 -0.04 2.70 2.55 2cqbA12 ILE 35 H 0.02 0.26 0.13 -0.55 8.25 8.10 2cqbA12 ILE 35 HA 0.02 0.22 1.01 -0.75 4.18 4.67 2cqbA12 ILE 35 HB 0.00 -0.05 0.09 -0.04 1.89 1.89 2cqbA12 ILE 35 HG12 -0.04 0.02 0.01 -0.04 1.49 1.43 2cqbA12 ILE 35 HG13 0.01 -0.17 -0.64 -0.04 1.21 0.38 2cqbA12 ILE 35 HG23 -0.07 0.03 -0.09 -0.04 0.93 0.75 2cqbA12 ILE 35 HD13 0.04 0.02 -0.10 -0.04 0.88 0.79 2cqbA12 GLN 36 H 0.06 0.45 0.27 -0.55 8.47 8.71 2cqbA12 GLN 36 HA 0.02 0.16 0.89 -0.75 4.36 4.68 2cqbA12 GLN 36 HB2 0.24 -0.03 0.12 -0.04 2.15 2.44 2cqbA12 GLN 36 HB3 0.13 0.03 -0.01 -0.04 2.02 2.13 2cqbA12 GLN 36 HG2 0.06 -0.02 -0.10 -0.04 2.40 2.30 2cqbA12 GLN 36 HG3 0.06 0.03 -0.04 -0.04 2.39 2.40 2cqbA12 GLN 36 HE21 0.02 0.03 -0.00 -0.04 6.97 6.97 2cqbA12 GLN 36 HE22 0.03 0.01 -0.00 -0.04 7.69 7.68 2cqbA12 ILE 37 H -0.02 0.23 0.18 -0.55 8.25 8.09 2cqbA12 ILE 37 HA -0.23 0.21 1.03 -0.75 4.18 4.44 2cqbA12 ILE 37 HB -0.06 0.01 0.11 -0.04 1.89 1.90 2cqbA12 ILE 37 HG12 -0.08 0.00 -0.51 -0.04 1.49 0.86 2cqbA12 ILE 37 HG13 -0.08 -0.22 0.00 -0.04 1.21 0.87 2cqbA12 ILE 37 HG23 -0.12 0.04 -0.08 -0.04 0.93 0.74 2cqbA12 ILE 37 HD13 -0.20 0.01 -0.06 -0.04 0.88 0.59 2cqbA12 PRO 38 HA -0.06 0.05 0.48 -0.51 4.44 4.40 2cqbA12 PRO 38 HB2 -0.22 -0.00 0.04 -0.04 2.28 2.05 2cqbA12 PRO 38 HB3 -0.27 0.03 0.07 -0.04 2.02 1.82 2cqbA12 PRO 38 HG2 -0.88 -0.14 0.29 -0.04 2.03 1.25 2cqbA12 PRO 38 HG3 -2.59 0.01 0.02 -0.04 2.03 -0.57 2cqbA12 PRO 38 HD2 -0.52 0.15 0.45 -0.04 3.68 3.72 2cqbA12 PRO 38 HD3 -0.55 0.04 0.20 -0.04 3.65 3.29 2cqbA12 LEU 39 H 0.01 0.22 0.26 -0.55 8.37 8.31 2cqbA12 LEU 39 HA 0.01 0.29 0.55 -0.75 4.35 4.44 2cqbA12 LEU 39 HB2 0.01 0.03 0.01 -0.04 1.64 1.65 2cqbA12 LEU 39 HB3 0.00 -0.14 -0.17 -0.04 1.64 1.29 2cqbA12 LEU 39 HG -0.02 0.10 -0.52 -0.04 1.64 1.16 2cqbA12 LEU 39 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.88 2cqbA12 LEU 39 HD23 0.00 -0.01 -0.40 -0.04 0.89 0.44 2cqbA12 ASP 40 H 0.00 0.09 0.16 -0.55 8.40 8.11 2cqbA12 ASP 40 HA 0.09 0.23 0.60 -0.75 4.63 4.80 2cqbA12 ASP 40 HB2 -0.03 0.23 0.20 -0.04 2.71 3.07 2cqbA12 ASP 40 HB3 -0.10 -0.50 0.24 -0.04 2.70 2.29 2cqbA12 TYR 41 H -0.18 0.15 0.23 -0.55 8.29 7.94 2cqbA12 TYR 41 HA 0.01 0.29 0.88 -0.75 4.56 4.98 2cqbA12 TYR 41 HB2 0.01 0.06 0.16 -0.04 3.06 3.25 2cqbA12 TYR 41 HB3 0.01 0.05 0.04 -0.04 2.98 3.04 2cqbA12 TYR 41 HD2 0.01 0.01 -0.01 -0.04 7.15 7.12 2cqbA12 TYR 41 HE2 0.01 0.03 -0.00 -0.04 6.85 6.85 2cqbA12 GLU 42 H -0.34 -0.23 0.10 -0.55 8.60 7.59 2cqbA12 GLU 42 HA -0.10 0.32 0.93 -0.75 4.29 4.68 2cqbA12 GLU 42 HB2 -0.17 0.08 0.05 -0.04 2.09 2.01 2cqbA12 GLU 42 HB3 -0.39 0.06 -0.01 -0.04 1.99 1.60 2cqbA12 GLU 42 HG2 -0.43 0.07 0.02 -0.04 2.34 1.96 2cqbA12 GLU 42 HG3 -0.48 -0.28 0.17 -0.04 2.34 1.71 2cqbA12 THR 43 H -0.14 -0.31 0.11 -0.55 8.28 7.39 2cqbA12 THR 43 HA -0.06 0.33 0.90 -0.75 4.39 4.81 2cqbA12 THR 43 HB -0.06 0.08 0.04 -0.04 4.32 4.34 2cqbA12 THR 43 HG23 -0.07 0.03 -0.12 -0.04 1.22 1.02 2cqbA12 GLU 44 H -0.05 -0.26 -0.09 -0.55 8.60 7.66 2cqbA12 GLU 44 HA -0.00 0.19 0.29 -0.75 4.29 4.01 2cqbA12 GLU 44 HB2 -0.02 0.17 -0.36 -0.04 2.09 1.85 2cqbA12 GLU 44 HB3 -0.01 -0.01 0.20 -0.04 1.99 2.13 2cqbA12 GLU 44 HG2 0.01 0.04 -0.00 -0.04 2.34 2.35 2cqbA12 GLU 44 HG3 0.01 -0.07 -0.22 -0.04 2.34 2.01 2cqbA12 LYS 45 H -0.04 -0.14 -0.23 -0.55 8.42 7.46 2cqbA12 LYS 45 HA -0.06 0.24 0.95 -0.75 4.32 4.69 2cqbA12 LYS 45 HB2 -0.07 -0.13 -0.01 -0.04 1.87 1.63 2cqbA12 LYS 45 HB3 -0.13 0.14 0.05 -0.04 1.79 1.81 2cqbA12 LYS 45 HG2 -0.07 0.08 -0.07 -0.04 1.46 1.36 2cqbA12 LYS 45 HG3 -0.06 0.08 -0.12 -0.04 1.46 1.32 2cqbA12 LYS 45 HD2 -0.11 0.04 0.03 -0.04 1.69 1.61 2cqbA12 LYS 45 HD3 -0.06 0.01 0.01 -0.04 1.68 1.59 2cqbA12 LYS 45 HE2 -0.05 -0.00 0.00 -0.04 2.99 2.90 2cqbA12 LYS 45 HE3 -0.06 -0.04 -0.01 -0.04 2.99 2.83 2cqbA12 HIS 46 H -0.16 0.14 0.19 -0.55 8.41 8.04 2cqbA12 HIS 46 HA -0.07 0.27 0.86 -0.75 4.63 4.94 2cqbA12 HIS 46 HB2 -0.24 -0.02 0.26 -0.04 3.26 3.21 2cqbA12 HIS 46 HB3 -0.14 -0.02 0.12 -0.04 3.20 3.13 2cqbA12 HIS 46 HD2 -0.11 -0.04 0.09 -0.04 6.97 6.86 2cqbA12 HIS 46 HE1 -0.06 0.14 -0.43 -0.04 7.75 7.36 2cqbA12 ARG 47 H 0.27 0.10 0.20 -0.55 8.46 8.47 2cqbA12 ARG 47 HA 0.10 0.19 0.72 -0.75 4.34 4.60 2cqbA12 ARG 47 HB2 0.18 0.01 0.04 -0.04 1.90 2.09 2cqbA12 ARG 47 HB3 0.42 -0.07 0.10 -0.04 1.80 2.22 2cqbA12 ARG 47 HG2 0.13 0.01 -0.21 -0.04 1.67 1.56 2cqbA12 ARG 47 HG3 0.09 0.04 0.02 -0.04 1.67 1.78 2cqbA12 ARG 47 HD2 0.08 -0.02 -0.02 -0.04 3.22 3.22 2cqbA12 ARG 47 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.17 2cqbA12 GLY 48 H 0.40 -0.05 0.12 -0.55 8.43 8.35 2cqbA12 GLY 48 HA2 0.08 0.12 0.14 -0.51 4.01 3.84 2cqbA12 GLY 48 HA3 0.15 0.23 0.62 -0.51 4.01 4.50 2cqbA12 PHE 49 H -0.38 0.21 0.26 -0.55 8.34 7.87 2cqbA12 PHE 49 HA -0.37 0.18 0.56 -0.75 4.62 4.23 2cqbA12 PHE 49 HB2 -0.39 0.18 0.30 -0.04 3.15 3.20 2cqbA12 PHE 49 HB3 -0.14 0.04 -0.01 -0.04 3.06 2.91 2cqbA12 PHE 49 HD2 -0.15 -0.09 -0.11 -0.04 7.28 6.89 2cqbA12 PHE 49 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.35 2cqbA12 PHE 49 HZ 0.04 0.02 -0.02 -0.04 7.32 7.31 2cqbA12 ALA 50 H -0.51 0.70 0.45 -0.55 8.40 8.49 2cqbA12 ALA 50 HA -0.72 0.05 0.54 -0.75 4.34 3.46 2cqbA12 ALA 50 HB3 -0.37 0.09 0.11 -0.04 1.41 1.19 2cqbA12 PHE 51 H -0.16 0.58 0.35 -0.55 8.34 8.56 2cqbA12 PHE 51 HA -0.04 0.29 1.12 -0.75 4.62 5.24 2cqbA12 PHE 51 HB2 -0.01 -0.10 0.10 -0.04 3.15 3.10 2cqbA12 PHE 51 HB3 0.02 0.03 -0.01 -0.04 3.06 3.07 2cqbA12 PHE 51 HD2 0.09 -0.01 -0.07 -0.04 7.28 7.25 2cqbA12 PHE 51 HE2 0.24 -0.02 -0.06 -0.04 7.38 7.51 2cqbA12 PHE 51 HZ 0.25 0.02 -0.08 -0.04 7.32 7.48 2cqbA12 VAL 52 H 0.11 0.71 0.37 -0.55 8.24 8.88 2cqbA12 VAL 52 HA 0.01 0.16 1.13 -0.75 4.13 4.69 2cqbA12 VAL 52 HB 0.06 -0.01 0.07 -0.04 2.12 2.20 2cqbA12 VAL 52 HG13 -0.05 0.01 -0.06 -0.04 0.97 0.83 2cqbA12 VAL 52 HG23 -0.43 0.03 -0.23 -0.04 0.95 0.28 2cqbA12 GLU 53 H 0.06 0.48 0.38 -0.55 8.60 8.98 2cqbA12 GLU 53 HA 0.18 0.21 1.01 -0.75 4.29 4.93 2cqbA12 GLU 53 HB2 0.06 -0.01 -0.01 -0.04 2.09 2.09 2cqbA12 GLU 53 HB3 0.05 -0.16 0.22 -0.04 1.99 2.06 2cqbA12 GLU 53 HG2 0.05 -0.02 -0.13 -0.04 2.34 2.20 2cqbA12 GLU 53 HG3 0.09 0.15 -0.21 -0.04 2.34 2.34 2cqbA12 PHE 54 H 0.31 0.57 0.26 -0.55 8.34 8.93 2cqbA12 PHE 54 HA 0.03 0.08 0.85 -0.75 4.62 4.83 2cqbA12 PHE 54 HB2 0.02 0.20 0.26 -0.04 3.15 3.58 2cqbA12 PHE 54 HB3 0.03 -0.14 0.06 -0.04 3.06 2.97 2cqbA12 PHE 54 HD2 0.03 -0.12 -0.40 -0.04 7.28 6.75 2cqbA12 PHE 54 HE2 0.04 0.01 -0.15 -0.04 7.38 7.25 2cqbA12 PHE 54 HZ 0.10 0.04 -0.04 -0.04 7.32 7.38 2cqbA12 GLU 55 H 0.01 0.14 0.01 -0.55 8.60 8.22 2cqbA12 GLU 55 HA 0.04 0.07 0.32 -0.75 4.29 3.97 2cqbA12 GLU 55 HB2 0.00 0.29 0.17 -0.04 2.09 2.52 2cqbA12 GLU 55 HB3 0.04 -0.12 0.08 -0.04 1.99 1.95 2cqbA12 GLU 55 HG2 0.03 -0.04 -0.05 -0.04 2.34 2.24 2cqbA12 GLU 55 HG3 0.02 0.02 0.10 -0.04 2.34 2.44 2cqbA12 LEU 56 H 0.16 -0.01 -0.47 -0.55 8.37 7.51 2cqbA12 LEU 56 HA 0.06 0.25 0.81 -0.75 4.35 4.72 2cqbA12 LEU 56 HB2 0.09 -0.10 -0.03 -0.04 1.64 1.56 2cqbA12 LEU 56 HB3 0.05 -0.12 0.13 -0.04 1.64 1.67 2cqbA12 LEU 56 HG 0.05 -0.05 -0.45 -0.04 1.64 1.16 2cqbA12 LEU 56 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 2cqbA12 LEU 56 HD23 0.03 0.09 0.06 -0.04 0.89 1.03 2cqbA12 ALA 57 H 0.04 0.16 0.17 -0.55 8.40 8.21 2cqbA12 ALA 57 HA 0.01 0.33 0.74 -0.75 4.34 4.67 2cqbA12 ALA 57 HB3 0.00 0.03 0.09 -0.04 1.41 1.50 2cqbA12 GLU 58 H 0.03 0.09 0.09 -0.55 8.60 8.25 2cqbA12 GLU 58 HA 0.00 0.10 0.36 -0.75 4.29 4.01 2cqbA12 GLU 58 HB2 0.03 0.10 0.00 -0.04 2.09 2.18 2cqbA12 GLU 58 HB3 0.02 0.05 0.13 -0.04 1.99 2.14 2cqbA12 GLU 58 HG2 0.05 -0.15 0.07 -0.04 2.34 2.26 2cqbA12 GLU 58 HG3 0.06 0.06 -0.05 -0.04 2.34 2.37 2cqbA12 ASP 59 H 0.08 0.02 -0.36 -0.55 8.40 7.60 2cqbA12 ASP 59 HA 0.13 0.12 0.28 -0.75 4.63 4.41 2cqbA12 ASP 59 HB2 0.32 -0.02 -0.05 -0.04 2.71 2.92 2cqbA12 ASP 59 HB3 0.38 0.07 -0.13 -0.04 2.70 2.97 2cqbA12 ALA 60 H -0.01 0.22 -0.37 -0.55 8.40 7.70 2cqbA12 ALA 60 HA -1.39 -0.01 0.32 -0.75 4.34 2.51 2cqbA12 ALA 60 HB3 -0.33 0.05 0.06 -0.04 1.41 1.15 2cqbA12 ALA 61 H -0.12 0.57 -0.07 -0.55 8.40 8.23 2cqbA12 ALA 61 HA -0.11 -0.03 0.35 -0.75 4.34 3.79 2cqbA12 ALA 61 HB3 -0.04 0.02 0.07 -0.04 1.41 1.42 2cqbA12 ALA 62 H -0.04 0.48 -0.26 -0.55 8.40 8.04 2cqbA12 ALA 62 HA 0.00 0.01 0.37 -0.75 4.34 3.97 2cqbA12 ALA 62 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 2cqbA12 ALA 63 H -0.20 0.50 -0.20 -0.55 8.40 7.94 2cqbA12 ALA 63 HA -0.90 0.01 0.41 -0.75 4.34 3.11 2cqbA12 ALA 63 HB3 -0.73 0.02 0.09 -0.04 1.41 0.75 2cqbA12 ILE 64 H -0.22 0.48 -0.23 -0.55 8.25 7.73 2cqbA12 ILE 64 HA -0.09 -0.04 0.37 -0.75 4.18 3.67 2cqbA12 ILE 64 HB -0.08 0.12 0.16 -0.04 1.89 2.04 2cqbA12 ILE 64 HG12 -0.06 -0.08 -0.20 -0.04 1.49 1.10 2cqbA12 ILE 64 HG13 -0.19 0.19 -0.07 -0.04 1.21 1.09 2cqbA12 ILE 64 HG23 -0.02 0.02 -0.19 -0.04 0.93 0.70 2cqbA12 ILE 64 HD13 -0.07 -0.03 -0.16 -0.04 0.88 0.57 2cqbA12 ASP 65 H -0.05 0.50 0.04 -0.55 8.40 8.34 2cqbA12 ASP 65 HA -0.01 -0.02 0.30 -0.75 4.63 4.15 2cqbA12 ASP 65 HB2 -0.01 -0.05 0.11 -0.04 2.71 2.72 2cqbA12 ASP 65 HB3 0.00 0.09 0.06 -0.04 2.70 2.82 2cqbA12 ASN 66 H -0.01 0.04 -1.26 -0.55 8.53 6.74 2cqbA12 ASN 66 HA 0.04 0.14 0.81 -0.75 4.76 5.00 2cqbA12 ASN 66 HB2 0.19 0.01 0.17 -0.04 2.88 3.20 2cqbA12 ASN 66 HB3 0.14 -0.05 -0.00 -0.04 2.79 2.84 2cqbA12 ASN 66 HD21 0.06 -0.06 -0.05 -0.04 7.03 6.95 2cqbA12 ASN 66 HD22 0.07 -0.02 -0.03 -0.04 7.74 7.72 2cqbA12 MET 67 H -0.00 0.43 0.23 -0.55 8.47 8.58 2cqbA12 MET 67 HA 0.03 -0.08 0.30 -0.75 4.52 4.02 2cqbA12 MET 67 HB2 -0.09 0.04 0.09 -0.04 2.15 2.15 2cqbA12 MET 67 HB3 -0.00 -0.14 -0.09 -0.04 2.03 1.76 2cqbA12 MET 67 HG2 -0.45 0.13 0.18 -0.04 2.63 2.44 2cqbA12 MET 67 HG3 -0.57 -0.11 -0.04 -0.04 2.56 1.80 2cqbA12 MET 67 HE3 -0.16 -0.03 -0.09 -0.04 2.10 1.78 2cqbA12 ASN 68 H -0.01 0.43 -0.26 -0.55 8.53 8.15 2cqbA12 ASN 68 HA 0.03 -0.34 0.42 -0.75 4.76 4.12 2cqbA12 ASN 68 HB2 0.02 -0.12 0.06 -0.04 2.88 2.80 2cqbA12 ASN 68 HB3 0.01 0.08 0.02 -0.04 2.79 2.85 2cqbA12 ASN 68 HD21 0.02 -0.11 -0.09 -0.04 7.03 6.80 2cqbA12 ASN 68 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.67 2cqbA12 GLU 69 H 0.04 -0.05 0.32 -0.55 8.60 8.37 2cqbA12 GLU 69 HA 0.03 0.08 0.46 -0.75 4.29 4.11 2cqbA12 GLU 69 HB2 0.02 0.30 0.21 -0.04 2.09 2.58 2cqbA12 GLU 69 HB3 0.02 -0.09 0.24 -0.04 1.99 2.12 2cqbA12 GLU 69 HG2 0.03 -0.03 0.04 -0.04 2.34 2.33 2cqbA12 GLU 69 HG3 0.03 -0.13 -0.24 -0.04 2.34 1.96 2cqbA12 SER 70 H 0.04 0.04 0.09 -0.55 8.46 8.09 2cqbA12 SER 70 HA 0.03 0.15 0.71 -0.75 4.49 4.63 2cqbA12 SER 70 HB2 0.04 -0.16 0.08 -0.04 3.95 3.87 2cqbA12 SER 70 HB3 0.04 0.14 0.06 -0.04 3.93 4.12 2cqbA12 GLU 71 H 0.03 0.16 0.14 -0.55 8.60 8.39 2cqbA12 GLU 71 HA 0.05 0.44 1.04 -0.75 4.29 5.08 2cqbA12 GLU 71 HB2 0.03 0.06 0.01 -0.04 2.09 2.14 2cqbA12 GLU 71 HB3 0.03 -0.04 0.18 -0.04 1.99 2.12 2cqbA12 GLU 71 HG2 0.04 -0.18 -0.19 -0.04 2.34 1.96 2cqbA12 GLU 71 HG3 0.04 0.08 -0.09 -0.04 2.34 2.33 2cqbA12 LEU 72 H 0.09 0.84 0.25 -0.55 8.37 8.99 2cqbA12 LEU 72 HA 0.16 0.15 0.95 -0.75 4.35 4.85 2cqbA12 LEU 72 HB2 0.13 0.04 -0.21 -0.04 1.64 1.56 2cqbA12 LEU 72 HB3 0.12 0.02 -0.03 -0.04 1.64 1.71 2cqbA12 LEU 72 HG 0.35 -0.04 -0.17 -0.04 1.64 1.74 2cqbA12 LEU 72 HD13 0.23 0.03 -0.02 -0.04 0.93 1.12 2cqbA12 LEU 72 HD23 0.10 -0.02 -0.17 -0.04 0.89 0.76 2cqbA12 PHE 73 H 0.22 0.21 0.10 -0.55 8.34 8.31 2cqbA12 PHE 73 HA 0.02 0.05 0.30 -0.75 4.62 4.23 2cqbA12 PHE 73 HB2 0.03 0.10 -0.37 -0.04 3.15 2.86 2cqbA12 PHE 73 HB3 0.03 0.01 0.19 -0.04 3.06 3.25 2cqbA12 PHE 73 HD2 0.03 -0.04 -0.05 -0.04 7.28 7.18 2cqbA12 PHE 73 HE2 0.03 0.03 -0.03 -0.04 7.38 7.37 2cqbA12 PHE 73 HZ 0.03 0.03 0.01 -0.04 7.32 7.34 2cqbA12 GLY 74 H 0.06 0.05 -0.28 -0.55 8.43 7.71 2cqbA12 GLY 74 HA2 0.04 0.01 0.21 -0.51 4.01 3.75 2cqbA12 GLY 74 HA3 0.04 0.06 0.38 -0.51 4.01 3.98 2cqbA12 ARG 75 H 0.09 0.05 -0.38 -0.55 8.46 7.67 2cqbA12 ARG 75 HA 0.05 0.13 0.70 -0.75 4.34 4.47 2cqbA12 ARG 75 HB2 0.08 0.13 -0.07 -0.04 1.90 2.00 2cqbA12 ARG 75 HB3 0.05 0.00 0.05 -0.04 1.80 1.87 2cqbA12 ARG 75 HG2 0.06 -0.00 -0.02 -0.04 1.67 1.66 2cqbA12 ARG 75 HG3 0.10 0.14 -0.63 -0.04 1.67 1.24 2cqbA12 ARG 75 HD2 0.08 -0.10 -0.05 -0.04 3.22 3.11 2cqbA12 ARG 75 HD3 0.07 -0.02 -0.17 -0.04 3.22 3.05 2cqbA12 THR 76 H 0.04 0.16 0.13 -0.55 8.28 8.06 2cqbA12 THR 76 HA 0.04 0.42 1.05 -0.75 4.39 5.15 2cqbA12 THR 76 HB 0.03 -0.06 0.21 -0.04 4.32 4.46 2cqbA12 THR 76 HG23 0.03 0.04 -0.04 -0.04 1.22 1.20 2cqbA12 ILE 77 H 0.05 0.31 0.16 -0.55 8.25 8.22 2cqbA12 ILE 77 HA 0.03 0.23 0.76 -0.75 4.18 4.45 2cqbA12 ILE 77 HB 0.03 -0.01 0.10 -0.04 1.89 1.97 2cqbA12 ILE 77 HG12 0.07 0.02 -0.13 -0.04 1.49 1.41 2cqbA12 ILE 77 HG13 0.07 -0.05 -0.23 -0.04 1.21 0.96 2cqbA12 ILE 77 HG23 0.04 -0.02 -0.33 -0.04 0.93 0.58 2cqbA12 ILE 77 HD13 0.15 -0.02 -0.18 -0.04 0.88 0.78 2cqbA12 ARG 78 H 0.02 0.43 0.29 -0.55 8.46 8.65 2cqbA12 ARG 78 HA 0.06 0.07 0.99 -0.75 4.34 4.71 2cqbA12 ARG 78 HB2 0.09 -0.05 0.02 -0.04 1.90 1.92 2cqbA12 ARG 78 HB3 0.14 0.01 -0.09 -0.04 1.80 1.82 2cqbA12 ARG 78 HG2 0.05 0.16 -0.21 -0.04 1.67 1.63 2cqbA12 ARG 78 HG3 0.06 -0.01 -0.08 -0.04 1.67 1.59 2cqbA12 ARG 78 HD2 0.06 -0.04 0.07 -0.04 3.22 3.27 2cqbA12 ARG 78 HD3 0.04 0.05 0.01 -0.04 3.22 3.28 2cqbA12 VAL 79 H 0.07 0.17 0.16 -0.55 8.24 8.10 2cqbA12 VAL 79 HA 0.10 0.50 1.10 -0.75 4.13 5.09 2cqbA12 VAL 79 HB 0.04 0.00 0.05 -0.04 2.12 2.17 2cqbA12 VAL 79 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.79 2cqbA12 VAL 79 HG23 0.12 0.03 -0.44 -0.04 0.95 0.62 2cqbA12 ASN 80 H 0.24 0.56 0.29 -0.55 8.53 9.07 2cqbA12 ASN 80 HA 0.05 0.10 0.57 -0.75 4.76 4.73 2cqbA12 ASN 80 HB2 0.08 0.06 -0.31 -0.04 2.88 2.67 2cqbA12 ASN 80 HB3 0.06 0.02 -0.11 -0.04 2.79 2.72 2cqbA12 ASN 80 HD21 -0.04 0.05 -0.06 -0.04 7.03 6.93 2cqbA12 ASN 80 HD22 -0.02 -0.02 0.00 -0.04 7.74 7.67 2cqbA12 LEU 81 H 0.02 0.14 0.11 -0.55 8.37 8.09 2cqbA12 LEU 81 HA 0.02 0.08 0.46 -0.75 4.35 4.16 2cqbA12 LEU 81 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.66 2cqbA12 LEU 81 HB3 -0.01 0.10 -0.09 -0.04 1.64 1.60 2cqbA12 LEU 81 HG -0.02 -0.02 0.04 -0.04 1.64 1.61 2cqbA12 LEU 81 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 2cqbA12 LEU 81 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 2cqbA12 ALA 82 H 0.07 0.39 0.29 -0.55 8.40 8.60 2cqbA12 ALA 82 HA 0.26 -0.05 0.39 -0.75 4.34 4.17 2cqbA12 ALA 82 HB3 -0.05 0.02 0.08 -0.04 1.41 1.41 2cqbA12 LYS 83 H -0.00 0.02 0.20 -0.55 8.42 8.09 2cqbA12 LYS 83 HA -0.05 0.08 0.33 -0.75 4.32 3.93 2cqbA12 LYS 83 HB2 -0.08 0.04 0.06 -0.04 1.87 1.84 2cqbA12 LYS 83 HB3 -0.17 -0.02 0.11 -0.04 1.79 1.67 2cqbA12 LYS 83 HG2 0.04 -0.10 -0.11 -0.04 1.46 1.25 2cqbA12 LYS 83 HG3 -0.02 0.06 -0.66 -0.04 1.46 0.80 2cqbA12 LYS 83 HD2 -0.07 0.04 -0.08 -0.04 1.69 1.54 2cqbA12 LYS 83 HD3 -0.11 -0.03 -0.06 -0.04 1.68 1.44 2cqbA12 LYS 83 HE2 0.01 0.04 -0.17 -0.04 2.99 2.83 2cqbA12 LYS 83 HE3 -0.02 -0.00 -0.07 -0.04 2.99 2.86 2cqbA12 PRO 84 HA -0.05 0.03 0.48 -0.51 4.44 4.39 2cqbA12 PRO 84 HB2 -0.03 0.07 0.07 -0.04 2.28 2.35 2cqbA12 PRO 84 HB3 -0.03 0.00 0.12 -0.04 2.02 2.07 2cqbA12 PRO 84 HG2 -0.03 0.02 0.13 -0.04 2.03 2.11 2cqbA12 PRO 84 HG3 -0.03 0.02 0.09 -0.04 2.03 2.07 2cqbA12 PRO 84 HD2 -0.05 0.05 0.17 -0.04 3.68 3.82 2cqbA12 PRO 84 HD3 -0.04 0.14 0.16 -0.04 3.65 3.87 2cqbA12 MET 85 H -0.06 0.14 0.23 -0.55 8.47 8.23 2cqbA12 MET 85 HA -0.01 0.04 0.35 -0.75 4.52 4.15 2cqbA12 MET 85 HB2 -0.05 0.03 0.06 -0.04 2.15 2.15 2cqbA12 MET 85 HB3 -0.05 -0.02 0.08 -0.04 2.03 2.00 2cqbA12 MET 85 HG2 -0.01 -0.03 -0.27 -0.04 2.63 2.27 2cqbA12 MET 85 HG3 0.01 -0.08 -0.02 -0.04 2.56 2.43 2cqbA12 MET 85 HE3 0.05 0.00 -0.07 -0.04 2.10 2.04 2cqbA12 ARG 86 H 0.00 0.16 0.11 -0.55 8.46 8.18 2cqbA12 ARG 86 HA -0.01 0.12 0.79 -0.75 4.34 4.48 2cqbA12 ARG 86 HB2 -0.00 -0.03 0.04 -0.04 1.90 1.87 2cqbA12 ARG 86 HB3 -0.00 0.01 -0.04 -0.04 1.80 1.72 2cqbA12 ARG 86 HG2 -0.01 0.04 0.06 -0.04 1.67 1.72 2cqbA12 ARG 86 HG3 -0.01 0.11 -0.25 -0.04 1.67 1.48 2cqbA12 ARG 86 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2cqbA12 ARG 86 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 2cqbA12 ILE 87 H -0.00 0.18 0.12 -0.55 8.25 7.99 2cqbA12 ILE 87 HA 0.01 0.16 0.94 -0.75 4.18 4.53 2cqbA12 ILE 87 HB 0.00 -0.04 0.13 -0.04 1.89 1.95 2cqbA12 ILE 87 HG12 -0.00 0.39 -0.30 -0.04 1.49 1.53 2cqbA12 ILE 87 HG13 -0.00 -0.04 -0.02 -0.04 1.21 1.11 2cqbA12 ILE 87 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 2cqbA12 ILE 87 HD13 -0.01 -0.03 0.02 -0.04 0.88 0.83 2cqbA12 LYS 88 H 0.00 0.06 0.14 -0.55 8.42 8.07 2cqbA12 LYS 88 HA -0.00 0.16 0.58 -0.75 4.32 4.31 2cqbA12 LYS 88 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.95 2cqbA12 LYS 88 HB3 0.00 0.01 0.09 -0.04 1.79 1.85 2cqbA12 LYS 88 HG2 -0.00 0.01 -0.28 -0.04 1.46 1.15 2cqbA12 LYS 88 HG3 -0.00 0.01 -0.06 -0.04 1.46 1.37 2cqbA12 LYS 88 HD2 0.00 0.02 0.06 -0.04 1.69 1.73 2cqbA12 LYS 88 HD3 0.00 -0.05 0.08 -0.04 1.68 1.67 2cqbA12 LYS 88 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.94 2cqbA12 LYS 88 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2cqbA12 GLU 89 H -0.00 0.23 0.17 -0.55 8.60 8.45 2cqbA12 GLU 89 HA -0.00 0.09 0.59 -0.75 4.29 4.22 2cqbA12 GLU 89 HB2 -0.00 0.11 -0.30 -0.04 2.09 1.85 2cqbA12 GLU 89 HB3 -0.00 -0.02 -0.05 -0.04 1.99 1.88 2cqbA12 GLU 89 HG2 -0.00 0.00 -0.14 -0.04 2.34 2.15 2cqbA12 GLU 89 HG3 -0.00 0.02 0.07 -0.04 2.34 2.38 2cqbA12 SER 90 H -0.00 0.25 0.13 -0.55 8.46 8.29 2cqbA12 SER 90 HA -0.00 0.14 0.88 -0.75 4.49 4.75 2cqbA12 SER 90 HB2 -0.00 0.01 -0.13 -0.04 3.95 3.78 2cqbA12 SER 90 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 2cqbA12 GLY 91 H -0.00 0.14 -0.02 -0.55 8.43 8.00 2cqbA12 GLY 91 HA2 -0.00 0.13 0.57 -0.51 4.01 4.20 2cqbA12 GLY 91 HA3 -0.00 0.02 0.34 -0.51 4.01 3.86 2cqbA12 PRO 92 HA -0.00 0.07 0.44 -0.51 4.44 4.44 2cqbA12 PRO 92 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.23 2cqbA12 PRO 92 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 2cqbA12 PRO 92 HG2 -0.00 0.05 -0.00 -0.04 2.03 2.03 2cqbA12 PRO 92 HG3 -0.00 0.05 0.03 -0.04 2.03 2.06 2cqbA12 PRO 92 HD2 -0.00 0.15 0.11 -0.04 3.68 3.90 2cqbA12 PRO 92 HD3 -0.00 0.06 0.03 -0.04 3.65 3.70 2cqbA12 SER 93 H -0.00 0.15 0.07 -0.55 8.46 8.13 2cqbA12 SER 93 HA -0.00 0.19 0.89 -0.75 4.49 4.82 2cqbA12 SER 93 HB2 -0.00 0.00 0.07 -0.04 3.95 3.98 2cqbA12 SER 93 HB3 -0.00 0.08 -0.05 -0.04 3.93 3.92 2cqbA12 SER 94 H -0.00 0.26 -0.15 -0.55 8.46 8.02 2cqbA12 SER 94 HA -0.00 0.06 0.51 -0.75 4.49 4.30 2cqbA12 SER 94 HB2 -0.00 0.15 -0.09 -0.04 3.95 3.97 2cqbA12 SER 94 HB3 -0.00 -0.03 -0.02 -0.04 3.93 3.83 2cqbA12 GLY 95 H -0.00 0.23 0.00 -0.55 8.43 8.12 2cqbA12 GLY 95 HA2 -0.00 0.22 0.55 -0.51 4.01 4.27 2cqbA12 GLY 95 HA3 -0.00 0.07 0.14 -0.51 4.01 3.71