============================================================================= 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 -7.053 -1.420 9.477 -99.200 -91.000 HIS 30 0.900 -8.516 -0.506 -9.292 -99.200 -91.000 PHE 33 1.000 -8.966 -5.315 -1.019 -99.200 -91.000 PHE 36 1.000 -12.992 -9.108 -2.052 -99.200 -91.000 TYR 48 0.840 5.242 15.365 8.400 -99.200 -91.000 HIS 53 0.900 2.218 1.145 2.326 -99.200 -91.000 PHE 56 1.000 -1.535 3.026 7.963 -99.200 -91.000 PHE 58 1.000 -8.365 3.661 6.652 -99.200 -91.000 PHE 61 1.000 -15.071 -3.439 -0.839 -99.200 -91.000 PHE 80 1.000 2.803 -6.983 -3.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cqbA7 GLY -6 HA2 0.00 -0.08 0.18 -0.51 4.01 3.60 2cqbA7 GLY -6 HA3 -0.00 -0.02 0.13 -0.51 4.01 3.61 2cqbA7 SER -5 H -0.00 0.08 0.10 -0.55 8.46 8.09 2cqbA7 SER -5 HA -0.01 0.23 0.87 -0.75 4.49 4.83 2cqbA7 SER -5 HB2 -0.00 0.02 0.03 -0.04 3.95 3.95 2cqbA7 SER -5 HB3 -0.01 -0.01 -0.04 -0.04 3.93 3.83 2cqbA7 SER -4 H -0.01 0.17 0.15 -0.55 8.46 8.23 2cqbA7 SER -4 HA -0.00 0.22 0.86 -0.75 4.49 4.81 2cqbA7 SER -4 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.05 2cqbA7 SER -4 HB3 -0.00 0.06 -0.06 -0.04 3.93 3.89 2cqbA7 GLY -3 H -0.01 0.04 -0.06 -0.55 8.43 7.86 2cqbA7 GLY -3 HA2 -0.01 0.18 0.99 -0.51 4.01 4.66 2cqbA7 GLY -3 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 2cqbA7 SER -2 H -0.01 0.14 0.02 -0.55 8.46 8.07 2cqbA7 SER -2 HA -0.01 -0.02 0.29 -0.75 4.49 4.00 2cqbA7 SER -2 HB2 -0.01 0.03 0.08 -0.04 3.95 4.02 2cqbA7 SER -2 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.97 2cqbA7 SER -1 H -0.00 0.01 0.14 -0.55 8.46 8.06 2cqbA7 SER -1 HA -0.01 0.13 0.42 -0.75 4.49 4.27 2cqbA7 SER -1 HB2 -0.00 -0.11 0.15 -0.04 3.95 3.94 2cqbA7 SER -1 HB3 -0.00 0.02 0.13 -0.04 3.93 4.04 2cqbA7 GLY 0 H -0.01 0.02 0.06 -0.55 8.43 7.96 2cqbA7 GLY 0 HA2 -0.00 -0.05 0.37 -0.51 4.01 3.81 2cqbA7 GLY 0 HA3 -0.01 0.26 0.87 -0.51 4.01 4.62 2cqbA7 MET 1 H -0.00 0.14 0.16 -0.55 8.47 8.22 2cqbA7 MET 1 HA -0.01 0.21 0.96 -0.75 4.52 4.92 2cqbA7 MET 1 HB2 -0.01 0.04 -0.04 -0.04 2.15 2.11 2cqbA7 MET 1 HB3 -0.01 0.02 -0.02 -0.04 2.03 1.98 2cqbA7 MET 1 HG2 -0.00 -0.07 0.10 -0.04 2.63 2.62 2cqbA7 MET 1 HG3 -0.00 0.06 0.13 -0.04 2.56 2.71 2cqbA7 MET 1 HE3 0.00 0.02 -0.08 -0.04 2.10 2.00 2cqbA7 ALA 2 H -0.01 0.13 0.11 -0.55 8.40 8.09 2cqbA7 ALA 2 HA -0.00 0.20 0.89 -0.75 4.34 4.67 2cqbA7 ALA 2 HB3 -0.00 0.00 -0.02 -0.04 1.41 1.35 2cqbA7 THR 3 H -0.01 0.07 0.14 -0.55 8.28 7.94 2cqbA7 THR 3 HA -0.00 0.09 0.49 -0.75 4.39 4.21 2cqbA7 THR 3 HB -0.00 0.09 -0.01 -0.04 4.32 4.36 2cqbA7 THR 3 HG23 -0.00 0.02 0.02 -0.04 1.22 1.22 2cqbA7 THR 4 H 0.00 0.14 0.15 -0.55 8.28 8.03 2cqbA7 THR 4 HA 0.01 0.00 0.37 -0.75 4.39 4.01 2cqbA7 THR 4 HB 0.01 0.07 0.21 -0.04 4.32 4.58 2cqbA7 THR 4 HG23 0.02 -0.04 0.01 -0.04 1.22 1.17 2cqbA7 LYS 5 H -0.00 0.14 0.20 -0.55 8.42 8.20 2cqbA7 LYS 5 HA -0.02 0.23 0.78 -0.75 4.32 4.55 2cqbA7 LYS 5 HB2 -0.02 -0.07 0.11 -0.04 1.87 1.85 2cqbA7 LYS 5 HB3 -0.05 -0.02 0.19 -0.04 1.79 1.87 2cqbA7 LYS 5 HG2 -0.03 -0.01 0.00 -0.04 1.46 1.38 2cqbA7 LYS 5 HG3 -0.02 0.19 -0.17 -0.04 1.46 1.43 2cqbA7 LYS 5 HD2 -0.02 -0.05 0.05 -0.04 1.69 1.63 2cqbA7 LYS 5 HD3 -0.02 -0.09 0.02 -0.04 1.68 1.56 2cqbA7 LYS 5 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 2cqbA7 LYS 5 HE3 -0.04 -0.04 0.01 -0.04 2.99 2.87 2cqbA7 ARG 6 H 0.01 0.03 -0.38 -0.55 8.46 7.57 2cqbA7 ARG 6 HA 0.00 0.22 0.76 -0.75 4.34 4.57 2cqbA7 ARG 6 HB2 0.04 -0.06 0.08 -0.04 1.90 1.92 2cqbA7 ARG 6 HB3 0.08 0.00 -0.02 -0.04 1.80 1.83 2cqbA7 ARG 6 HG2 0.07 0.12 -0.29 -0.04 1.67 1.52 2cqbA7 ARG 6 HG3 0.03 -0.13 -0.17 -0.04 1.67 1.36 2cqbA7 ARG 6 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.14 2cqbA7 ARG 6 HD3 0.05 0.06 -0.05 -0.04 3.22 3.25 2cqbA7 VAL 7 H 0.05 0.02 0.00 -0.55 8.24 7.76 2cqbA7 VAL 7 HA 0.14 0.22 0.63 -0.75 4.13 4.37 2cqbA7 VAL 7 HB 0.11 0.01 0.12 -0.04 2.12 2.31 2cqbA7 VAL 7 HG13 0.24 0.01 -0.18 -0.04 0.97 1.01 2cqbA7 VAL 7 HG23 0.07 -0.03 -0.04 -0.04 0.95 0.91 2cqbA7 LEU 8 H 0.12 0.69 0.37 -0.55 8.37 9.00 2cqbA7 LEU 8 HA 0.03 0.09 0.78 -0.75 4.35 4.50 2cqbA7 LEU 8 HB2 0.07 -0.05 0.03 -0.04 1.64 1.66 2cqbA7 LEU 8 HB3 -0.03 0.02 -0.04 -0.04 1.64 1.54 2cqbA7 LEU 8 HG -0.38 0.16 -0.01 -0.04 1.64 1.38 2cqbA7 LEU 8 HD13 -0.74 -0.03 -0.03 -0.04 0.93 0.09 2cqbA7 LEU 8 HD23 -0.25 0.03 -0.35 -0.04 0.89 0.29 2cqbA7 TYR 9 H 0.12 0.66 0.28 -0.55 8.29 8.79 2cqbA7 TYR 9 HA -0.49 0.17 0.99 -0.75 4.56 4.48 2cqbA7 TYR 9 HB2 -0.25 -0.11 0.03 -0.04 3.06 2.69 2cqbA7 TYR 9 HB3 -0.08 0.29 -0.03 -0.04 2.98 3.11 2cqbA7 TYR 9 HD2 -0.28 -0.08 -0.14 -0.04 7.15 6.60 2cqbA7 TYR 9 HE2 -0.07 -0.05 -0.17 -0.04 6.85 6.52 2cqbA7 VAL 10 H -0.88 0.60 0.43 -0.55 8.24 7.83 2cqbA7 VAL 10 HA -0.34 0.42 1.14 -0.75 4.13 4.59 2cqbA7 VAL 10 HB -0.35 -0.14 0.02 -0.04 2.12 1.61 2cqbA7 VAL 10 HG13 -0.11 0.02 -0.18 -0.04 0.97 0.65 2cqbA7 VAL 10 HG23 -0.16 0.02 -0.28 -0.04 0.95 0.50 2cqbA7 GLY 11 H -0.22 0.73 0.39 -0.55 8.43 8.78 2cqbA7 GLY 11 HA2 -0.15 0.22 1.13 -0.51 4.01 4.71 2cqbA7 GLY 11 HA3 -0.06 0.00 0.38 -0.51 4.01 3.83 2cqbA7 GLY 12 H 0.03 0.22 0.30 -0.55 8.43 8.43 2cqbA7 GLY 12 HA2 0.04 0.03 0.41 -0.51 4.01 3.97 2cqbA7 GLY 12 HA3 0.02 0.13 0.54 -0.51 4.01 4.20 2cqbA7 LEU 13 H 0.00 0.37 -0.13 -0.55 8.37 8.07 2cqbA7 LEU 13 HA -0.05 0.15 0.53 -0.75 4.35 4.22 2cqbA7 LEU 13 HB2 -0.19 -0.20 -0.41 -0.04 1.64 0.80 2cqbA7 LEU 13 HB3 -0.22 0.07 -0.17 -0.04 1.64 1.29 2cqbA7 LEU 13 HG -0.14 0.04 -0.49 -0.04 1.64 1.01 2cqbA7 LEU 13 HD13 -0.30 -0.02 -0.34 -0.04 0.93 0.23 2cqbA7 LEU 13 HD23 -0.09 0.00 -0.18 -0.04 0.89 0.58 2cqbA7 ALA 14 H -0.15 0.07 0.07 -0.55 8.40 7.85 2cqbA7 ALA 14 HA 0.03 0.19 0.48 -0.75 4.34 4.29 2cqbA7 ALA 14 HB3 -0.14 -0.02 0.09 -0.04 1.41 1.30 2cqbA7 GLU 15 H 0.02 0.19 0.17 -0.55 8.60 8.43 2cqbA7 GLU 15 HA -0.29 0.22 0.33 -0.75 4.29 3.80 2cqbA7 GLU 15 HB2 -0.13 0.03 0.13 -0.04 2.09 2.08 2cqbA7 GLU 15 HB3 -0.05 0.07 0.14 -0.04 1.99 2.11 2cqbA7 GLU 15 HG2 0.02 -0.09 0.07 -0.04 2.34 2.30 2cqbA7 GLU 15 HG3 -0.01 0.01 -0.22 -0.04 2.34 2.07 2cqbA7 GLU 16 H -0.03 -0.10 -0.65 -0.55 8.60 7.28 2cqbA7 GLU 16 HA 0.01 0.22 0.73 -0.75 4.29 4.49 2cqbA7 GLU 16 HB2 0.13 0.02 -0.04 -0.04 2.09 2.16 2cqbA7 GLU 16 HB3 0.26 -0.03 -0.04 -0.04 1.99 2.14 2cqbA7 GLU 16 HG2 0.31 -0.00 -0.04 -0.04 2.34 2.56 2cqbA7 GLU 16 HG3 0.16 -0.04 -0.01 -0.04 2.34 2.41 2cqbA7 VAL 17 H -0.20 0.09 -0.26 -0.55 8.24 7.32 2cqbA7 VAL 17 HA -0.27 -0.04 0.44 -0.75 4.13 3.51 2cqbA7 VAL 17 HB -0.25 0.15 0.05 -0.04 2.12 2.04 2cqbA7 VAL 17 HG13 -0.20 0.01 -0.24 -0.04 0.97 0.49 2cqbA7 VAL 17 HG23 -1.08 -0.03 -0.03 -0.04 0.95 -0.23 2cqbA7 ASP 18 H -0.05 0.04 0.24 -0.55 8.40 8.08 2cqbA7 ASP 18 HA -0.05 0.31 0.76 -0.75 4.63 4.90 2cqbA7 ASP 18 HB2 -0.00 -0.12 0.14 -0.04 2.71 2.69 2cqbA7 ASP 18 HB3 0.03 0.22 -0.09 -0.04 2.70 2.82 2cqbA7 ASP 19 H -0.04 0.28 0.10 -0.55 8.40 8.19 2cqbA7 ASP 19 HA -0.05 0.08 0.26 -0.75 4.63 4.16 2cqbA7 ASP 19 HB2 -0.01 0.07 -0.02 -0.04 2.71 2.70 2cqbA7 ASP 19 HB3 -0.03 0.05 0.03 -0.04 2.70 2.71 2cqbA7 LYS 20 H -0.01 0.06 -0.47 -0.55 8.42 7.45 2cqbA7 LYS 20 HA -0.04 0.13 0.43 -0.75 4.32 4.08 2cqbA7 LYS 20 HB2 -0.03 0.07 0.04 -0.04 1.87 1.91 2cqbA7 LYS 20 HB3 -0.02 0.01 0.06 -0.04 1.79 1.80 2cqbA7 LYS 20 HG2 0.02 -0.22 0.04 -0.04 1.46 1.25 2cqbA7 LYS 20 HG3 0.03 0.07 -0.27 -0.04 1.46 1.24 2cqbA7 LYS 20 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 2cqbA7 LYS 20 HD3 0.01 0.01 0.00 -0.04 1.68 1.65 2cqbA7 LYS 20 HE2 0.05 0.04 0.02 -0.04 2.99 3.05 2cqbA7 LYS 20 HE3 0.06 0.00 -0.03 -0.04 2.99 2.97 2cqbA7 VAL 21 H 0.01 0.09 -0.07 -0.55 8.24 7.73 2cqbA7 VAL 21 HA 0.10 0.12 0.46 -0.75 4.13 4.05 2cqbA7 VAL 21 HB -0.04 -0.06 0.17 -0.04 2.12 2.14 2cqbA7 VAL 21 HG13 0.11 0.02 -0.10 -0.04 0.97 0.95 2cqbA7 VAL 21 HG23 0.09 0.03 0.06 -0.04 0.95 1.09 2cqbA7 LEU 22 H -0.02 0.64 -0.12 -0.55 8.37 8.32 2cqbA7 LEU 22 HA 0.06 0.10 0.32 -0.75 4.35 4.08 2cqbA7 LEU 22 HB2 -0.13 -0.01 -0.12 -0.04 1.64 1.35 2cqbA7 LEU 22 HB3 -0.36 0.03 -0.19 -0.04 1.64 1.08 2cqbA7 LEU 22 HG -0.15 -0.05 -0.26 -0.04 1.64 1.14 2cqbA7 LEU 22 HD13 -0.25 -0.00 -0.31 -0.04 0.93 0.33 2cqbA7 LEU 22 HD23 -0.20 0.01 -0.18 -0.04 0.89 0.48 2cqbA7 HIS 23 H 0.09 0.50 -0.28 -0.55 8.41 8.18 2cqbA7 HIS 23 HA -0.02 0.03 0.36 -0.75 4.63 4.25 2cqbA7 HIS 23 HB2 -0.03 -0.03 0.09 -0.04 3.26 3.25 2cqbA7 HIS 23 HB3 -0.01 0.07 0.22 -0.04 3.20 3.44 2cqbA7 HIS 23 HD2 -0.02 0.02 -0.04 -0.04 6.97 6.88 2cqbA7 HIS 23 HE1 -0.00 -0.00 -0.07 -0.04 7.75 7.63 2cqbA7 ALA 24 H 0.23 0.46 -0.18 -0.55 8.40 8.36 2cqbA7 ALA 24 HA 0.21 0.07 0.51 -0.75 4.34 4.38 2cqbA7 ALA 24 HB3 0.12 0.05 0.10 -0.04 1.41 1.63 2cqbA7 ALA 25 H 0.18 0.22 -0.55 -0.55 8.40 7.70 2cqbA7 ALA 25 HA 0.07 0.09 0.62 -0.75 4.34 4.37 2cqbA7 ALA 25 HB3 0.25 -0.02 0.09 -0.04 1.41 1.69 2cqbA7 PHE 26 H 0.26 0.25 -0.39 -0.55 8.34 7.90 2cqbA7 PHE 26 HA 0.02 0.13 0.87 -0.75 4.62 4.89 2cqbA7 PHE 26 HB2 -0.02 0.15 0.04 -0.04 3.15 3.28 2cqbA7 PHE 26 HB3 0.03 -0.12 0.06 -0.04 3.06 2.99 2cqbA7 PHE 26 HD2 0.27 -0.06 -0.25 -0.04 7.28 7.20 2cqbA7 PHE 26 HE2 0.12 -0.03 -0.14 -0.04 7.38 7.29 2cqbA7 PHE 26 HZ 0.08 0.00 -0.14 -0.04 7.32 7.22 2cqbA7 ILE 27 H -0.00 0.08 -0.25 -0.55 8.25 7.53 2cqbA7 ILE 27 HA -0.17 -0.02 0.44 -0.75 4.18 3.67 2cqbA7 ILE 27 HB -0.08 0.08 0.22 -0.04 1.89 2.08 2cqbA7 ILE 27 HG12 0.02 -0.06 0.01 -0.04 1.49 1.42 2cqbA7 ILE 27 HG13 -0.06 0.03 0.03 -0.04 1.21 1.16 2cqbA7 ILE 27 HG23 -0.03 0.08 -0.09 -0.04 0.93 0.86 2cqbA7 ILE 27 HD13 -0.23 -0.01 0.07 -0.04 0.88 0.68 2cqbA7 PRO 28 HA -0.11 0.04 0.30 -0.51 4.44 4.16 2cqbA7 PRO 28 HB2 -0.53 -0.02 -0.01 -0.04 2.28 1.67 2cqbA7 PRO 28 HB3 -0.21 0.00 0.01 -0.04 2.02 1.78 2cqbA7 PRO 28 HG2 -0.30 0.12 -0.05 -0.04 2.03 1.75 2cqbA7 PRO 28 HG3 -0.14 0.02 -0.02 -0.04 2.03 1.85 2cqbA7 PRO 28 HD2 -0.24 -0.01 -0.62 -0.04 3.68 2.77 2cqbA7 PRO 28 HD3 -0.09 0.12 -0.16 -0.04 3.65 3.48 2cqbA7 PHE 29 H -0.44 0.12 -0.21 -0.55 8.34 7.26 2cqbA7 PHE 29 HA 0.02 -0.01 0.31 -0.75 4.62 4.18 2cqbA7 PHE 29 HB2 -0.01 0.09 0.12 -0.04 3.15 3.30 2cqbA7 PHE 29 HB3 0.26 -0.07 -0.03 -0.04 3.06 3.18 2cqbA7 PHE 29 HD2 -0.01 0.01 0.03 -0.04 7.28 7.27 2cqbA7 PHE 29 HE2 -0.47 0.03 0.00 -0.04 7.38 6.90 2cqbA7 PHE 29 HZ -0.19 -0.01 0.09 -0.04 7.32 7.18 2cqbA7 GLY 30 H 0.04 0.23 -0.14 -0.55 8.43 8.01 2cqbA7 GLY 30 HA2 0.03 0.25 0.70 -0.51 4.01 4.48 2cqbA7 GLY 30 HA3 0.03 -0.22 0.31 -0.51 4.01 3.61 2cqbA7 ASP 31 H -0.04 0.01 0.12 -0.55 8.40 7.94 2cqbA7 ASP 31 HA -0.09 0.29 0.91 -0.75 4.63 4.99 2cqbA7 ASP 31 HB2 -0.02 -0.10 0.20 -0.04 2.71 2.75 2cqbA7 ASP 31 HB3 -0.03 0.03 0.02 -0.04 2.70 2.69 2cqbA7 ILE 32 H -0.21 0.33 0.00 -0.55 8.25 7.82 2cqbA7 ILE 32 HA -0.20 0.22 0.47 -0.75 4.18 3.91 2cqbA7 ILE 32 HB -0.28 -0.01 0.12 -0.04 1.89 1.68 2cqbA7 ILE 32 HG12 -0.30 0.02 -0.07 -0.04 1.49 1.09 2cqbA7 ILE 32 HG13 -0.28 0.04 -0.10 -0.04 1.21 0.84 2cqbA7 ILE 32 HG23 -0.08 0.01 -0.11 -0.04 0.93 0.70 2cqbA7 ILE 32 HD13 -0.24 -0.05 -0.15 -0.04 0.88 0.40 2cqbA7 THR 33 H -0.04 0.19 0.23 -0.55 8.28 8.12 2cqbA7 THR 33 HA 0.00 0.05 0.31 -0.75 4.39 3.99 2cqbA7 THR 33 HB 0.02 -0.00 -0.00 -0.04 4.32 4.29 2cqbA7 THR 33 HG23 0.01 0.06 0.03 -0.04 1.22 1.28 2cqbA7 ASP 34 H 0.01 0.15 -0.14 -0.55 8.40 7.87 2cqbA7 ASP 34 HA 0.03 0.15 0.44 -0.75 4.63 4.49 2cqbA7 ASP 34 HB2 0.02 0.07 -0.39 -0.04 2.71 2.36 2cqbA7 ASP 34 HB3 0.02 -0.05 -0.15 -0.04 2.70 2.47 2cqbA7 ILE 35 H 0.02 0.25 0.18 -0.55 8.25 8.15 2cqbA7 ILE 35 HA 0.02 0.16 0.97 -0.75 4.18 4.57 2cqbA7 ILE 35 HB -0.00 -0.05 0.03 -0.04 1.89 1.82 2cqbA7 ILE 35 HG12 -0.07 0.01 -0.00 -0.04 1.49 1.39 2cqbA7 ILE 35 HG13 -0.00 -0.07 -0.71 -0.04 1.21 0.39 2cqbA7 ILE 35 HG23 -0.06 0.03 -0.11 -0.04 0.93 0.75 2cqbA7 ILE 35 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.75 2cqbA7 GLN 36 H 0.04 0.79 0.34 -0.55 8.47 9.10 2cqbA7 GLN 36 HA -0.00 0.16 1.01 -0.75 4.36 4.78 2cqbA7 GLN 36 HB2 0.05 -0.01 0.13 -0.04 2.15 2.28 2cqbA7 GLN 36 HB3 -0.02 0.02 -0.04 -0.04 2.02 1.93 2cqbA7 GLN 36 HG2 -0.05 0.01 -0.08 -0.04 2.40 2.24 2cqbA7 GLN 36 HG3 -0.02 0.07 -0.07 -0.04 2.39 2.33 2cqbA7 GLN 36 HE21 0.04 -0.01 -0.25 -0.04 6.97 6.71 2cqbA7 GLN 36 HE22 0.00 0.01 -0.15 -0.04 7.69 7.51 2cqbA7 ILE 37 H -0.02 0.22 0.13 -0.55 8.25 8.03 2cqbA7 ILE 37 HA -0.10 0.22 1.07 -0.75 4.18 4.61 2cqbA7 ILE 37 HB -0.04 -0.00 0.14 -0.04 1.89 1.94 2cqbA7 ILE 37 HG12 -0.06 -0.05 -0.33 -0.04 1.49 1.01 2cqbA7 ILE 37 HG13 -0.06 -0.25 0.02 -0.04 1.21 0.88 2cqbA7 ILE 37 HG23 -0.08 0.05 -0.12 -0.04 0.93 0.74 2cqbA7 ILE 37 HD13 -0.18 0.04 -0.09 -0.04 0.88 0.61 2cqbA7 PRO 38 HA -0.02 0.04 0.45 -0.51 4.44 4.41 2cqbA7 PRO 38 HB2 -0.10 0.01 0.00 -0.04 2.28 2.15 2cqbA7 PRO 38 HB3 0.07 0.02 0.05 -0.04 2.02 2.12 2cqbA7 PRO 38 HG2 -1.27 -0.03 0.20 -0.04 2.03 0.88 2cqbA7 PRO 38 HG3 -0.96 0.00 -0.04 -0.04 2.03 0.99 2cqbA7 PRO 38 HD2 -0.35 0.21 0.45 -0.04 3.68 3.95 2cqbA7 PRO 38 HD3 -0.03 0.10 0.17 -0.04 3.65 3.85 2cqbA7 LEU 39 H 0.01 0.20 0.23 -0.55 8.37 8.27 2cqbA7 LEU 39 HA 0.01 0.18 0.56 -0.75 4.35 4.34 2cqbA7 LEU 39 HB2 0.01 0.04 0.00 -0.04 1.64 1.65 2cqbA7 LEU 39 HB3 -0.00 -0.16 -0.14 -0.04 1.64 1.30 2cqbA7 LEU 39 HG -0.02 0.12 -0.41 -0.04 1.64 1.29 2cqbA7 LEU 39 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 2cqbA7 LEU 39 HD23 0.01 0.03 -0.33 -0.04 0.89 0.55 2cqbA7 ASP 40 H -0.00 -0.03 0.09 -0.55 8.40 7.91 2cqbA7 ASP 40 HA 0.07 0.26 0.67 -0.75 4.63 4.88 2cqbA7 ASP 40 HB2 -0.08 -0.11 0.25 -0.04 2.71 2.72 2cqbA7 ASP 40 HB3 -0.28 -0.29 0.27 -0.04 2.70 2.37 2cqbA7 TYR 41 H -0.41 0.10 0.22 -0.55 8.29 7.66 2cqbA7 TYR 41 HA 0.01 0.28 0.79 -0.75 4.56 4.89 2cqbA7 TYR 41 HB2 0.01 0.07 0.05 -0.04 3.06 3.14 2cqbA7 TYR 41 HB3 0.01 0.06 0.06 -0.04 2.98 3.07 2cqbA7 TYR 41 HD2 0.01 0.04 -0.01 -0.04 7.15 7.15 2cqbA7 TYR 41 HE2 0.02 0.04 0.03 -0.04 6.85 6.89 2cqbA7 GLU 42 H -0.57 -0.15 0.14 -0.55 8.60 7.47 2cqbA7 GLU 42 HA -0.04 0.28 0.82 -0.75 4.29 4.59 2cqbA7 GLU 42 HB2 -0.35 -0.10 0.13 -0.04 2.09 1.74 2cqbA7 GLU 42 HB3 -0.11 0.08 0.01 -0.04 1.99 1.93 2cqbA7 GLU 42 HG2 -0.07 -0.08 -0.10 -0.04 2.34 2.05 2cqbA7 GLU 42 HG3 -0.07 0.02 0.01 -0.04 2.34 2.26 2cqbA7 THR 43 H -0.19 -0.20 0.07 -0.55 8.28 7.41 2cqbA7 THR 43 HA -0.06 0.30 0.81 -0.75 4.39 4.69 2cqbA7 THR 43 HB -0.06 0.09 0.02 -0.04 4.32 4.34 2cqbA7 THR 43 HG23 -0.08 0.02 -0.04 -0.04 1.22 1.08 2cqbA7 GLU 44 H -0.08 -0.24 -0.13 -0.55 8.60 7.60 2cqbA7 GLU 44 HA -0.01 0.11 0.33 -0.75 4.29 3.96 2cqbA7 GLU 44 HB2 -0.02 0.20 0.01 -0.04 2.09 2.24 2cqbA7 GLU 44 HB3 -0.00 -0.02 0.13 -0.04 1.99 2.06 2cqbA7 GLU 44 HG2 0.02 0.16 -0.10 -0.04 2.34 2.37 2cqbA7 GLU 44 HG3 -0.02 -0.24 -0.83 -0.04 2.34 1.21 2cqbA7 LYS 45 H -0.04 -0.08 -0.19 -0.55 8.42 7.55 2cqbA7 LYS 45 HA -0.06 0.23 0.95 -0.75 4.32 4.69 2cqbA7 LYS 45 HB2 -0.12 0.12 0.02 -0.04 1.87 1.85 2cqbA7 LYS 45 HB3 -0.06 0.11 -0.13 -0.04 1.79 1.66 2cqbA7 LYS 45 HG2 -0.05 -0.22 -0.02 -0.04 1.46 1.12 2cqbA7 LYS 45 HG3 -0.06 0.04 -0.18 -0.04 1.46 1.23 2cqbA7 LYS 45 HD2 -0.07 0.08 -0.05 -0.04 1.69 1.61 2cqbA7 LYS 45 HD3 -0.05 0.03 -0.03 -0.04 1.68 1.58 2cqbA7 LYS 45 HE2 -0.04 -0.07 -0.01 -0.04 2.99 2.82 2cqbA7 LYS 45 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 2cqbA7 HIS 46 H -0.10 0.16 0.14 -0.55 8.41 8.07 2cqbA7 HIS 46 HA -0.08 0.17 0.67 -0.75 4.63 4.64 2cqbA7 HIS 46 HB2 -0.30 0.03 0.19 -0.04 3.26 3.14 2cqbA7 HIS 46 HB3 -0.14 -0.02 0.09 -0.04 3.20 3.08 2cqbA7 HIS 46 HD2 -0.10 -0.09 -0.01 -0.04 6.97 6.73 2cqbA7 HIS 46 HE1 -0.06 0.10 -0.73 -0.04 7.75 7.01 2cqbA7 ARG 47 H 0.28 0.12 0.20 -0.55 8.46 8.51 2cqbA7 ARG 47 HA 0.09 0.15 0.59 -0.75 4.34 4.42 2cqbA7 ARG 47 HB2 0.22 0.00 0.09 -0.04 1.90 2.17 2cqbA7 ARG 47 HB3 0.42 -0.05 0.09 -0.04 1.80 2.22 2cqbA7 ARG 47 HG2 0.09 0.03 0.07 -0.04 1.67 1.83 2cqbA7 ARG 47 HG3 0.09 -0.02 0.01 -0.04 1.67 1.71 2cqbA7 ARG 47 HD2 0.18 0.04 -0.52 -0.04 3.22 2.88 2cqbA7 ARG 47 HD3 0.08 0.01 -0.07 -0.04 3.22 3.20 2cqbA7 GLY 48 H 0.48 -0.05 0.05 -0.55 8.43 8.37 2cqbA7 GLY 48 HA2 0.15 0.16 0.12 -0.51 4.01 3.93 2cqbA7 GLY 48 HA3 0.18 0.19 0.66 -0.51 4.01 4.52 2cqbA7 PHE 49 H -0.28 0.21 0.19 -0.55 8.34 7.91 2cqbA7 PHE 49 HA -0.32 0.18 0.48 -0.75 4.62 4.22 2cqbA7 PHE 49 HB2 -0.30 0.17 0.29 -0.04 3.15 3.27 2cqbA7 PHE 49 HB3 -0.11 0.02 0.02 -0.04 3.06 2.95 2cqbA7 PHE 49 HD2 0.06 -0.10 -0.12 -0.04 7.28 7.08 2cqbA7 PHE 49 HE2 0.14 -0.03 0.01 -0.04 7.38 7.46 2cqbA7 PHE 49 HZ 0.10 0.01 -0.03 -0.04 7.32 7.36 2cqbA7 ALA 50 H -0.40 0.54 0.39 -0.55 8.40 8.39 2cqbA7 ALA 50 HA -0.13 0.09 0.57 -0.75 4.34 4.12 2cqbA7 ALA 50 HB3 -0.25 0.07 -0.02 -0.04 1.41 1.16 2cqbA7 PHE 51 H 0.15 0.67 0.38 -0.55 8.34 8.99 2cqbA7 PHE 51 HA -0.03 0.38 1.14 -0.75 4.62 5.35 2cqbA7 PHE 51 HB2 -0.00 -0.08 0.12 -0.04 3.15 3.15 2cqbA7 PHE 51 HB3 0.03 0.02 -0.02 -0.04 3.06 3.05 2cqbA7 PHE 51 HD2 0.05 0.01 -0.14 -0.04 7.28 7.16 2cqbA7 PHE 51 HE2 0.21 -0.03 -0.06 -0.04 7.38 7.46 2cqbA7 PHE 51 HZ 0.25 0.00 -0.05 -0.04 7.32 7.49 2cqbA7 VAL 52 H 0.06 0.64 0.29 -0.55 8.24 8.68 2cqbA7 VAL 52 HA 0.01 0.11 1.10 -0.75 4.13 4.59 2cqbA7 VAL 52 HB 0.09 0.00 0.04 -0.04 2.12 2.21 2cqbA7 VAL 52 HG13 -0.11 0.02 -0.09 -0.04 0.97 0.75 2cqbA7 VAL 52 HG23 -0.48 0.01 -0.26 -0.04 0.95 0.19 2cqbA7 GLU 53 H 0.06 0.50 0.32 -0.55 8.60 8.94 2cqbA7 GLU 53 HA 0.21 0.12 0.70 -0.75 4.29 4.57 2cqbA7 GLU 53 HB2 0.06 0.21 0.15 -0.04 2.09 2.46 2cqbA7 GLU 53 HB3 0.08 -0.01 -0.08 -0.04 1.99 1.94 2cqbA7 GLU 53 HG2 0.08 -0.01 -0.08 -0.04 2.34 2.29 2cqbA7 GLU 53 HG3 0.09 -0.04 -0.18 -0.04 2.34 2.17 2cqbA7 PHE 54 H 0.30 0.21 0.10 -0.55 8.34 8.40 2cqbA7 PHE 54 HA 0.04 0.13 0.91 -0.75 4.62 4.95 2cqbA7 PHE 54 HB2 0.02 0.17 0.24 -0.04 3.15 3.54 2cqbA7 PHE 54 HB3 0.03 -0.12 0.06 -0.04 3.06 2.99 2cqbA7 PHE 54 HD2 0.04 -0.13 -0.46 -0.04 7.28 6.69 2cqbA7 PHE 54 HE2 0.02 0.00 -0.17 -0.04 7.38 7.19 2cqbA7 PHE 54 HZ 0.23 0.02 -0.05 -0.04 7.32 7.48 2cqbA7 GLU 55 H 0.03 0.19 0.14 -0.55 8.60 8.40 2cqbA7 GLU 55 HA 0.05 0.06 0.41 -0.75 4.29 4.06 2cqbA7 GLU 55 HB2 0.01 0.18 0.28 -0.04 2.09 2.51 2cqbA7 GLU 55 HB3 0.05 -0.09 0.12 -0.04 1.99 2.03 2cqbA7 GLU 55 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 2cqbA7 GLU 55 HG3 0.02 0.02 0.13 -0.04 2.34 2.47 2cqbA7 LEU 56 H 0.15 0.02 -0.28 -0.55 8.37 7.71 2cqbA7 LEU 56 HA 0.06 0.27 0.83 -0.75 4.35 4.75 2cqbA7 LEU 56 HB2 0.08 -0.09 -0.04 -0.04 1.64 1.55 2cqbA7 LEU 56 HB3 0.05 -0.12 0.14 -0.04 1.64 1.66 2cqbA7 LEU 56 HG 0.05 -0.06 -0.40 -0.04 1.64 1.18 2cqbA7 LEU 56 HD13 0.04 0.01 -0.02 -0.04 0.93 0.93 2cqbA7 LEU 56 HD23 0.03 0.08 0.03 -0.04 0.89 0.99 2cqbA7 ALA 57 H 0.03 0.15 0.12 -0.55 8.40 8.16 2cqbA7 ALA 57 HA -0.00 0.27 0.50 -0.75 4.34 4.36 2cqbA7 ALA 57 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 2cqbA7 GLU 58 H 0.01 0.09 0.07 -0.55 8.60 8.22 2cqbA7 GLU 58 HA -0.02 0.10 0.34 -0.75 4.29 3.95 2cqbA7 GLU 58 HB2 0.03 -0.09 0.10 -0.04 2.09 2.09 2cqbA7 GLU 58 HB3 0.01 0.11 0.00 -0.04 1.99 2.07 2cqbA7 GLU 58 HG2 0.01 -0.10 0.13 -0.04 2.34 2.34 2cqbA7 GLU 58 HG3 0.01 0.07 0.06 -0.04 2.34 2.44 2cqbA7 ASP 59 H 0.06 0.03 -0.27 -0.55 8.40 7.68 2cqbA7 ASP 59 HA 0.09 0.10 0.27 -0.75 4.63 4.33 2cqbA7 ASP 59 HB2 0.23 -0.09 -0.06 -0.04 2.71 2.75 2cqbA7 ASP 59 HB3 0.38 0.05 -0.17 -0.04 2.70 2.92 2cqbA7 ALA 60 H -0.01 0.17 -0.42 -0.55 8.40 7.59 2cqbA7 ALA 60 HA -1.62 -0.03 0.36 -0.75 4.34 2.29 2cqbA7 ALA 60 HB3 -0.43 0.06 0.21 -0.04 1.41 1.21 2cqbA7 ALA 61 H -0.16 0.52 -0.00 -0.55 8.40 8.21 2cqbA7 ALA 61 HA -0.15 -0.02 0.37 -0.75 4.34 3.79 2cqbA7 ALA 61 HB3 -0.07 0.02 0.09 -0.04 1.41 1.41 2cqbA7 ALA 62 H -0.12 0.49 -0.24 -0.55 8.40 7.99 2cqbA7 ALA 62 HA -0.07 0.01 0.38 -0.75 4.34 3.90 2cqbA7 ALA 62 HB3 -0.01 0.01 0.04 -0.04 1.41 1.40 2cqbA7 ALA 63 H -0.41 0.55 -0.10 -0.55 8.40 7.89 2cqbA7 ALA 63 HA -1.57 -0.01 0.41 -0.75 4.34 2.42 2cqbA7 ALA 63 HB3 -0.81 0.01 0.09 -0.04 1.41 0.65 2cqbA7 ILE 64 H -0.29 0.50 -0.22 -0.55 8.25 7.68 2cqbA7 ILE 64 HA -0.08 -0.03 0.31 -0.75 4.18 3.62 2cqbA7 ILE 64 HB -0.11 0.14 0.15 -0.04 1.89 2.03 2cqbA7 ILE 64 HG12 -0.09 -0.09 -0.16 -0.04 1.49 1.11 2cqbA7 ILE 64 HG13 -0.23 0.23 -0.04 -0.04 1.21 1.14 2cqbA7 ILE 64 HG23 -0.03 -0.03 -0.13 -0.04 0.93 0.69 2cqbA7 ILE 64 HD13 -0.10 -0.04 -0.14 -0.04 0.88 0.57 2cqbA7 ASP 65 H -0.10 0.49 -0.02 -0.55 8.40 8.23 2cqbA7 ASP 65 HA -0.03 -0.01 0.34 -0.75 4.63 4.17 2cqbA7 ASP 65 HB2 -0.04 -0.02 0.14 -0.04 2.71 2.75 2cqbA7 ASP 65 HB3 -0.03 0.08 0.04 -0.04 2.70 2.75 2cqbA7 ASN 66 H -0.06 0.15 -0.91 -0.55 8.53 7.16 2cqbA7 ASN 66 HA 0.03 0.14 0.77 -0.75 4.76 4.95 2cqbA7 ASN 66 HB2 0.12 0.02 0.20 -0.04 2.88 3.17 2cqbA7 ASN 66 HB3 0.14 -0.05 0.02 -0.04 2.79 2.86 2cqbA7 ASN 66 HD21 0.01 0.53 0.04 -0.04 7.03 7.57 2cqbA7 ASN 66 HD22 0.05 -0.12 -0.06 -0.04 7.74 7.57 2cqbA7 MET 67 H 0.03 0.45 0.24 -0.55 8.47 8.63 2cqbA7 MET 67 HA 0.05 -0.08 0.30 -0.75 4.52 4.03 2cqbA7 MET 67 HB2 0.01 0.02 -0.00 -0.04 2.15 2.14 2cqbA7 MET 67 HB3 0.11 -0.11 -0.06 -0.04 2.03 1.92 2cqbA7 MET 67 HG2 -0.11 0.14 0.16 -0.04 2.63 2.78 2cqbA7 MET 67 HG3 -0.32 -0.10 -0.04 -0.04 2.56 2.06 2cqbA7 MET 67 HE3 -0.01 -0.02 -0.06 -0.04 2.10 1.97 2cqbA7 ASN 68 H 0.00 0.47 -0.51 -0.55 8.53 7.95 2cqbA7 ASN 68 HA 0.03 -0.33 0.47 -0.75 4.76 4.17 2cqbA7 ASN 68 HB2 0.00 -0.04 0.10 -0.04 2.88 2.90 2cqbA7 ASN 68 HB3 0.00 0.16 0.01 -0.04 2.79 2.92 2cqbA7 ASN 68 HD21 0.01 -0.10 -0.08 -0.04 7.03 6.82 2cqbA7 ASN 68 HD22 0.01 0.12 -0.06 -0.04 7.74 7.77 2cqbA7 GLU 69 H 0.04 -0.07 0.43 -0.55 8.60 8.45 2cqbA7 GLU 69 HA 0.03 0.03 0.43 -0.75 4.29 4.02 2cqbA7 GLU 69 HB2 0.02 0.25 0.04 -0.04 2.09 2.35 2cqbA7 GLU 69 HB3 0.02 -0.08 0.23 -0.04 1.99 2.12 2cqbA7 GLU 69 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 2cqbA7 GLU 69 HG3 0.02 -0.11 -0.08 -0.04 2.34 2.13 2cqbA7 SER 70 H 0.04 0.31 0.12 -0.55 8.46 8.38 2cqbA7 SER 70 HA 0.03 0.15 0.68 -0.75 4.49 4.60 2cqbA7 SER 70 HB2 0.05 0.06 0.12 -0.04 3.95 4.14 2cqbA7 SER 70 HB3 0.04 -0.19 0.10 -0.04 3.93 3.83 2cqbA7 GLU 71 H 0.04 0.16 0.15 -0.55 8.60 8.40 2cqbA7 GLU 71 HA 0.05 0.45 1.12 -0.75 4.29 5.15 2cqbA7 GLU 71 HB2 0.03 0.06 -0.02 -0.04 2.09 2.12 2cqbA7 GLU 71 HB3 0.03 -0.04 0.17 -0.04 1.99 2.11 2cqbA7 GLU 71 HG2 0.05 -0.18 -0.19 -0.04 2.34 1.97 2cqbA7 GLU 71 HG3 0.04 0.09 -0.09 -0.04 2.34 2.35 2cqbA7 LEU 72 H 0.09 0.80 0.23 -0.55 8.37 8.94 2cqbA7 LEU 72 HA 0.17 0.11 0.90 -0.75 4.35 4.77 2cqbA7 LEU 72 HB2 0.12 0.08 -0.21 -0.04 1.64 1.59 2cqbA7 LEU 72 HB3 0.10 0.04 0.01 -0.04 1.64 1.75 2cqbA7 LEU 72 HG 0.25 -0.06 -0.21 -0.04 1.64 1.58 2cqbA7 LEU 72 HD13 0.24 0.03 0.02 -0.04 0.93 1.18 2cqbA7 LEU 72 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 2cqbA7 PHE 73 H 0.25 0.20 0.12 -0.55 8.34 8.35 2cqbA7 PHE 73 HA 0.02 0.04 0.32 -0.75 4.62 4.25 2cqbA7 PHE 73 HB2 0.03 0.18 -0.25 -0.04 3.15 3.07 2cqbA7 PHE 73 HB3 0.03 0.01 0.24 -0.04 3.06 3.30 2cqbA7 PHE 73 HD2 0.03 -0.03 -0.04 -0.04 7.28 7.20 2cqbA7 PHE 73 HE2 0.03 0.03 -0.07 -0.04 7.38 7.33 2cqbA7 PHE 73 HZ 0.03 0.03 -0.09 -0.04 7.32 7.24 2cqbA7 GLY 74 H 0.07 0.05 -0.14 -0.55 8.43 7.86 2cqbA7 GLY 74 HA2 0.04 0.02 0.23 -0.51 4.01 3.79 2cqbA7 GLY 74 HA3 0.04 0.06 0.37 -0.51 4.01 3.97 2cqbA7 ARG 75 H 0.10 0.02 -0.49 -0.55 8.46 7.54 2cqbA7 ARG 75 HA 0.05 0.13 0.69 -0.75 4.34 4.46 2cqbA7 ARG 75 HB2 0.09 0.14 -0.07 -0.04 1.90 2.02 2cqbA7 ARG 75 HB3 0.06 -0.02 0.07 -0.04 1.80 1.87 2cqbA7 ARG 75 HG2 0.06 -0.02 -0.01 -0.04 1.67 1.66 2cqbA7 ARG 75 HG3 0.10 0.13 -0.69 -0.04 1.67 1.17 2cqbA7 ARG 75 HD2 0.10 -0.06 -0.02 -0.04 3.22 3.20 2cqbA7 ARG 75 HD3 0.09 -0.03 -0.09 -0.04 3.22 3.14 2cqbA7 THR 76 H 0.04 0.14 0.15 -0.55 8.28 8.06 2cqbA7 THR 76 HA 0.04 0.45 1.08 -0.75 4.39 5.21 2cqbA7 THR 76 HB 0.03 -0.08 0.17 -0.04 4.32 4.40 2cqbA7 THR 76 HG23 0.03 0.04 -0.09 -0.04 1.22 1.16 2cqbA7 ILE 77 H 0.04 0.37 0.19 -0.55 8.25 8.31 2cqbA7 ILE 77 HA 0.02 0.21 0.95 -0.75 4.18 4.61 2cqbA7 ILE 77 HB 0.01 0.08 0.04 -0.04 1.89 1.97 2cqbA7 ILE 77 HG12 0.07 -0.04 -0.13 -0.04 1.49 1.35 2cqbA7 ILE 77 HG13 0.06 0.00 -0.12 -0.04 1.21 1.11 2cqbA7 ILE 77 HG23 0.02 -0.07 -0.30 -0.04 0.93 0.54 2cqbA7 ILE 77 HD13 0.12 -0.03 -0.17 -0.04 0.88 0.77 2cqbA7 ARG 78 H 0.01 0.42 0.19 -0.55 8.46 8.53 2cqbA7 ARG 78 HA 0.05 0.05 1.01 -0.75 4.34 4.70 2cqbA7 ARG 78 HB2 0.06 0.05 -0.02 -0.04 1.90 1.94 2cqbA7 ARG 78 HB3 0.13 -0.08 0.02 -0.04 1.80 1.83 2cqbA7 ARG 78 HG2 0.10 -0.02 -0.08 -0.04 1.67 1.62 2cqbA7 ARG 78 HG3 0.09 0.02 0.00 -0.04 1.67 1.74 2cqbA7 ARG 78 HD2 0.03 0.03 0.01 -0.04 3.22 3.25 2cqbA7 ARG 78 HD3 0.04 0.02 0.06 -0.04 3.22 3.30 2cqbA7 VAL 79 H 0.06 0.17 0.21 -0.55 8.24 8.14 2cqbA7 VAL 79 HA 0.07 0.45 1.04 -0.75 4.13 4.93 2cqbA7 VAL 79 HB 0.04 0.03 -0.08 -0.04 2.12 2.07 2cqbA7 VAL 79 HG13 0.04 0.00 -0.18 -0.04 0.97 0.79 2cqbA7 VAL 79 HG23 0.12 0.07 -0.40 -0.04 0.95 0.69 2cqbA7 ASN 80 H 0.17 0.57 0.29 -0.55 8.53 9.01 2cqbA7 ASN 80 HA 0.01 0.06 0.46 -0.75 4.76 4.54 2cqbA7 ASN 80 HB2 0.03 0.17 -0.11 -0.04 2.88 2.93 2cqbA7 ASN 80 HB3 0.02 -0.01 -0.16 -0.04 2.79 2.59 2cqbA7 ASN 80 HD21 -0.01 0.10 0.14 -0.04 7.03 7.22 2cqbA7 ASN 80 HD22 -0.02 -0.00 0.06 -0.04 7.74 7.73 2cqbA7 LEU 81 H -0.01 0.12 0.12 -0.55 8.37 8.06 2cqbA7 LEU 81 HA 0.01 0.05 0.44 -0.75 4.35 4.09 2cqbA7 LEU 81 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.63 2cqbA7 LEU 81 HB3 0.00 0.14 -0.00 -0.04 1.64 1.73 2cqbA7 LEU 81 HG -0.03 -0.05 0.08 -0.04 1.64 1.60 2cqbA7 LEU 81 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 2cqbA7 LEU 81 HD23 -0.04 0.02 0.00 -0.04 0.89 0.84 2cqbA7 ALA 82 H 0.09 0.33 0.27 -0.55 8.40 8.55 2cqbA7 ALA 82 HA 0.21 -0.03 0.40 -0.75 4.34 4.17 2cqbA7 ALA 82 HB3 0.32 0.03 -0.01 -0.04 1.41 1.70 2cqbA7 LYS 83 H 0.09 0.04 0.14 -0.55 8.42 8.13 2cqbA7 LYS 83 HA -0.01 0.12 0.39 -0.75 4.32 4.07 2cqbA7 LYS 83 HB2 -0.03 0.05 0.03 -0.04 1.87 1.89 2cqbA7 LYS 83 HB3 -0.07 -0.01 0.10 -0.04 1.79 1.76 2cqbA7 LYS 83 HG2 0.12 -0.07 -0.01 -0.04 1.46 1.46 2cqbA7 LYS 83 HG3 0.04 -0.01 -0.47 -0.04 1.46 0.98 2cqbA7 LYS 83 HD2 0.00 0.06 -0.12 -0.04 1.69 1.59 2cqbA7 LYS 83 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.57 2cqbA7 LYS 83 HE2 0.09 -0.01 -0.05 -0.04 2.99 2.97 2cqbA7 LYS 83 HE3 0.08 -0.04 -0.10 -0.04 2.99 2.89 2cqbA7 PRO 84 HA 0.01 0.03 0.43 -0.51 4.44 4.40 2cqbA7 PRO 84 HB2 -0.00 0.02 0.01 -0.04 2.28 2.27 2cqbA7 PRO 84 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2cqbA7 PRO 84 HG2 -0.01 0.02 0.15 -0.04 2.03 2.15 2cqbA7 PRO 84 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 2cqbA7 PRO 84 HD2 -0.01 0.06 0.19 -0.04 3.68 3.87 2cqbA7 PRO 84 HD3 -0.01 0.18 0.18 -0.04 3.65 3.96 2cqbA7 MET 85 H 0.00 0.17 0.19 -0.55 8.47 8.29 2cqbA7 MET 85 HA 0.00 0.11 0.66 -0.75 4.52 4.54 2cqbA7 MET 85 HB2 -0.02 0.07 0.08 -0.04 2.15 2.24 2cqbA7 MET 85 HB3 -0.02 -0.03 0.16 -0.04 2.03 2.09 2cqbA7 MET 85 HG2 -0.00 0.03 -0.02 -0.04 2.63 2.59 2cqbA7 MET 85 HG3 -0.02 -0.01 -0.03 -0.04 2.56 2.45 2cqbA7 MET 85 HE3 -0.00 -0.03 -0.23 -0.04 2.10 1.80 2cqbA7 ARG 86 H -0.00 0.33 0.16 -0.55 8.46 8.39 2cqbA7 ARG 86 HA -0.01 0.06 0.65 -0.75 4.34 4.29 2cqbA7 ARG 86 HB2 -0.00 0.04 -0.35 -0.04 1.90 1.54 2cqbA7 ARG 86 HB3 -0.00 0.05 0.00 -0.04 1.80 1.81 2cqbA7 ARG 86 HG2 -0.00 -0.22 0.04 -0.04 1.67 1.44 2cqbA7 ARG 86 HG3 -0.01 0.02 0.09 -0.04 1.67 1.73 2cqbA7 ARG 86 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2cqbA7 ARG 86 HD3 -0.00 0.13 0.03 -0.04 3.22 3.34 2cqbA7 ILE 87 H -0.01 0.17 0.07 -0.55 8.25 7.93 2cqbA7 ILE 87 HA -0.00 0.25 0.88 -0.75 4.18 4.56 2cqbA7 ILE 87 HB -0.00 0.02 0.19 -0.04 1.89 2.06 2cqbA7 ILE 87 HG12 -0.01 -0.02 0.00 -0.04 1.49 1.43 2cqbA7 ILE 87 HG13 -0.00 0.02 -0.12 -0.04 1.21 1.06 2cqbA7 ILE 87 HG23 -0.00 -0.02 -0.18 -0.04 0.93 0.69 2cqbA7 ILE 87 HD13 -0.01 0.00 0.02 -0.04 0.88 0.85 2cqbA7 LYS 88 H -0.00 0.18 -0.21 -0.55 8.42 7.84 2cqbA7 LYS 88 HA -0.00 0.18 0.85 -0.75 4.32 4.58 2cqbA7 LYS 88 HB2 -0.00 -0.01 -0.15 -0.04 1.87 1.67 2cqbA7 LYS 88 HB3 -0.00 -0.00 0.02 -0.04 1.79 1.77 2cqbA7 LYS 88 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.27 2cqbA7 LYS 88 HG3 -0.00 0.04 0.03 -0.04 1.46 1.48 2cqbA7 LYS 88 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 2cqbA7 LYS 88 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 2cqbA7 LYS 88 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.88 2cqbA7 LYS 88 HE3 -0.00 -0.00 -0.08 -0.04 2.99 2.87 2cqbA7 GLU 89 H -0.00 0.19 -0.00 -0.55 8.60 8.24 2cqbA7 GLU 89 HA -0.00 0.05 0.47 -0.75 4.29 4.05 2cqbA7 GLU 89 HB2 -0.00 0.12 -0.37 -0.04 2.09 1.80 2cqbA7 GLU 89 HB3 -0.00 -0.02 -0.00 -0.04 1.99 1.92 2cqbA7 GLU 89 HG2 -0.00 -0.02 -0.13 -0.04 2.34 2.15 2cqbA7 GLU 89 HG3 -0.00 0.01 0.07 -0.04 2.34 2.38 2cqbA7 SER 90 H -0.00 0.25 0.16 -0.55 8.46 8.31 2cqbA7 SER 90 HA -0.00 0.18 0.81 -0.75 4.49 4.71 2cqbA7 SER 90 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 2cqbA7 SER 90 HB3 -0.00 -0.01 -0.16 -0.04 3.93 3.72 2cqbA7 GLY 91 H -0.00 0.11 0.01 -0.55 8.43 8.00 2cqbA7 GLY 91 HA2 -0.00 0.06 0.41 -0.51 4.01 3.96 2cqbA7 GLY 91 HA3 -0.00 0.06 0.45 -0.51 4.01 4.00 2cqbA7 PRO 92 HA -0.00 0.08 0.43 -0.51 4.44 4.44 2cqbA7 PRO 92 HB2 -0.00 0.08 0.07 -0.04 2.28 2.39 2cqbA7 PRO 92 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 2cqbA7 PRO 92 HG2 -0.00 0.05 -0.09 -0.04 2.03 1.95 2cqbA7 PRO 92 HG3 -0.00 0.04 0.02 -0.04 2.03 2.05 2cqbA7 PRO 92 HD2 -0.00 0.14 0.10 -0.04 3.68 3.87 2cqbA7 PRO 92 HD3 -0.00 0.03 0.12 -0.04 3.65 3.76 2cqbA7 SER 93 H -0.00 0.11 0.16 -0.55 8.46 8.18 2cqbA7 SER 93 HA -0.00 0.21 0.90 -0.75 4.49 4.84 2cqbA7 SER 93 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.01 2cqbA7 SER 93 HB3 -0.00 0.04 0.00 -0.04 3.93 3.93 2cqbA7 SER 94 H -0.00 0.31 0.19 -0.55 8.46 8.41 2cqbA7 SER 94 HA -0.00 0.12 0.72 -0.75 4.49 4.57 2cqbA7 SER 94 HB2 -0.00 -0.05 0.03 -0.04 3.95 3.89 2cqbA7 SER 94 HB3 -0.00 0.06 -0.20 -0.04 3.93 3.74 2cqbA7 GLY 95 H -0.00 0.13 0.05 -0.55 8.43 8.06 2cqbA7 GLY 95 HA2 -0.00 0.05 0.20 -0.51 4.01 3.75 2cqbA7 GLY 95 HA3 -0.00 0.17 0.39 -0.51 4.01 4.06