============================================================================= 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 -6.721 -0.793 9.272 -99.200 -91.000 HIS 30 0.900 -8.326 -0.416 -9.091 -99.200 -91.000 PHE 33 1.000 -8.680 -5.865 -0.787 -99.200 -91.000 PHE 36 1.000 -12.567 -10.096 -2.378 -99.200 -91.000 TYR 48 0.840 5.138 17.524 7.443 -99.200 -91.000 HIS 53 0.900 2.308 1.798 2.788 -99.200 -91.000 PHE 56 1.000 -1.380 2.335 8.750 -99.200 -91.000 PHE 58 1.000 -8.540 3.607 7.031 -99.200 -91.000 PHE 61 1.000 -14.734 -3.388 -1.211 -99.200 -91.000 PHE 80 1.000 3.041 -7.708 -3.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cqbA8 GLY -6 HA2 0.00 -0.08 0.18 -0.51 4.01 3.61 2cqbA8 GLY -6 HA3 0.00 -0.02 0.17 -0.51 4.01 3.65 2cqbA8 SER -5 H -0.00 0.19 0.16 -0.55 8.46 8.27 2cqbA8 SER -5 HA -0.00 0.14 0.56 -0.75 4.49 4.44 2cqbA8 SER -5 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 2cqbA8 SER -5 HB3 -0.00 0.15 -0.18 -0.04 3.93 3.85 2cqbA8 SER -4 H -0.01 0.25 0.20 -0.55 8.46 8.36 2cqbA8 SER -4 HA -0.01 0.16 0.74 -0.75 4.49 4.63 2cqbA8 SER -4 HB2 -0.01 0.03 -0.04 -0.04 3.95 3.88 2cqbA8 SER -4 HB3 -0.01 -0.08 0.04 -0.04 3.93 3.84 2cqbA8 GLY -3 H -0.01 0.19 0.05 -0.55 8.43 8.11 2cqbA8 GLY -3 HA2 -0.01 0.16 0.77 -0.51 4.01 4.42 2cqbA8 GLY -3 HA3 -0.01 0.03 0.31 -0.51 4.01 3.83 2cqbA8 SER -2 H -0.01 0.30 -0.02 -0.55 8.46 8.18 2cqbA8 SER -2 HA -0.02 0.08 0.71 -0.75 4.49 4.51 2cqbA8 SER -2 HB2 -0.03 -0.04 0.03 -0.04 3.95 3.88 2cqbA8 SER -2 HB3 -0.02 0.05 -0.23 -0.04 3.93 3.69 2cqbA8 SER -1 H -0.02 0.15 0.08 -0.55 8.46 8.13 2cqbA8 SER -1 HA -0.01 0.08 0.32 -0.75 4.49 4.12 2cqbA8 SER -1 HB2 -0.02 -0.06 0.14 -0.04 3.95 3.97 2cqbA8 SER -1 HB3 -0.01 0.02 -0.05 -0.04 3.93 3.84 2cqbA8 GLY 0 H -0.02 -0.02 -0.22 -0.55 8.43 7.62 2cqbA8 GLY 0 HA2 -0.03 -0.01 0.27 -0.51 4.01 3.74 2cqbA8 GLY 0 HA3 -0.03 0.09 0.27 -0.51 4.01 3.83 2cqbA8 MET 1 H -0.02 -0.03 -0.06 -0.55 8.47 7.82 2cqbA8 MET 1 HA -0.01 0.17 0.55 -0.75 4.52 4.47 2cqbA8 MET 1 HB2 -0.01 0.00 -0.01 -0.04 2.15 2.08 2cqbA8 MET 1 HB3 -0.01 -0.00 -0.00 -0.04 2.03 1.97 2cqbA8 MET 1 HG2 -0.02 -0.07 0.06 -0.04 2.63 2.56 2cqbA8 MET 1 HG3 -0.02 0.03 -0.00 -0.04 2.56 2.53 2cqbA8 MET 1 HE3 -0.01 0.00 -0.10 -0.04 2.10 1.95 2cqbA8 ALA 2 H -0.01 0.25 0.16 -0.55 8.40 8.26 2cqbA8 ALA 2 HA -0.01 -0.00 0.43 -0.75 4.34 4.00 2cqbA8 ALA 2 HB3 -0.01 0.04 -0.24 -0.04 1.41 1.16 2cqbA8 THR 3 H -0.01 0.12 0.13 -0.55 8.28 7.97 2cqbA8 THR 3 HA -0.00 0.18 0.70 -0.75 4.39 4.51 2cqbA8 THR 3 HB -0.00 -0.03 0.12 -0.04 4.32 4.36 2cqbA8 THR 3 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.17 2cqbA8 THR 4 H -0.00 0.05 0.07 -0.55 8.28 7.85 2cqbA8 THR 4 HA 0.00 0.12 0.67 -0.75 4.39 4.43 2cqbA8 THR 4 HB 0.00 0.04 0.19 -0.04 4.32 4.51 2cqbA8 THR 4 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.15 2cqbA8 LYS 5 H 0.00 0.24 0.10 -0.55 8.42 8.20 2cqbA8 LYS 5 HA -0.01 0.24 0.75 -0.75 4.32 4.54 2cqbA8 LYS 5 HB2 -0.01 0.10 -0.06 -0.04 1.87 1.87 2cqbA8 LYS 5 HB3 -0.00 -0.06 0.14 -0.04 1.79 1.83 2cqbA8 LYS 5 HG2 -0.03 -0.02 0.08 -0.04 1.46 1.45 2cqbA8 LYS 5 HG3 -0.02 0.06 0.00 -0.04 1.46 1.46 2cqbA8 LYS 5 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.58 2cqbA8 LYS 5 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 2cqbA8 LYS 5 HE2 -0.01 0.05 -0.00 -0.04 2.99 2.99 2cqbA8 LYS 5 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2cqbA8 ARG 6 H 0.00 0.05 -0.40 -0.55 8.46 7.56 2cqbA8 ARG 6 HA -0.01 0.26 0.99 -0.75 4.34 4.83 2cqbA8 ARG 6 HB2 0.04 -0.08 0.01 -0.04 1.90 1.82 2cqbA8 ARG 6 HB3 0.08 0.04 -0.02 -0.04 1.80 1.86 2cqbA8 ARG 6 HG2 0.08 0.24 -0.40 -0.04 1.67 1.55 2cqbA8 ARG 6 HG3 0.04 -0.11 -0.40 -0.04 1.67 1.16 2cqbA8 ARG 6 HD2 0.03 -0.07 -0.10 -0.04 3.22 3.04 2cqbA8 ARG 6 HD3 0.05 0.09 -0.11 -0.04 3.22 3.21 2cqbA8 VAL 7 H 0.02 -0.03 0.06 -0.55 8.24 7.73 2cqbA8 VAL 7 HA 0.06 0.35 0.78 -0.75 4.13 4.56 2cqbA8 VAL 7 HB 0.08 -0.01 0.14 -0.04 2.12 2.28 2cqbA8 VAL 7 HG13 0.20 0.02 -0.18 -0.04 0.97 0.96 2cqbA8 VAL 7 HG23 0.04 -0.03 -0.04 -0.04 0.95 0.89 2cqbA8 LEU 8 H -0.02 0.72 0.42 -0.55 8.37 8.94 2cqbA8 LEU 8 HA -0.02 0.13 0.79 -0.75 4.35 4.50 2cqbA8 LEU 8 HB2 -0.10 -0.06 0.04 -0.04 1.64 1.47 2cqbA8 LEU 8 HB3 -0.09 0.01 -0.05 -0.04 1.64 1.48 2cqbA8 LEU 8 HG -0.63 0.14 -0.03 -0.04 1.64 1.08 2cqbA8 LEU 8 HD13 -0.64 0.00 -0.06 -0.04 0.93 0.19 2cqbA8 LEU 8 HD23 -0.24 -0.00 -0.35 -0.04 0.89 0.27 2cqbA8 TYR 9 H 0.06 0.72 0.29 -0.55 8.29 8.81 2cqbA8 TYR 9 HA -0.48 0.25 1.12 -0.75 4.56 4.69 2cqbA8 TYR 9 HB2 -0.27 -0.10 -0.03 -0.04 3.06 2.62 2cqbA8 TYR 9 HB3 -0.13 0.20 0.01 -0.04 2.98 3.02 2cqbA8 TYR 9 HD2 -0.71 -0.05 -0.17 -0.04 7.15 6.18 2cqbA8 TYR 9 HE2 -0.31 -0.04 -0.15 -0.04 6.85 6.31 2cqbA8 VAL 10 H -0.72 0.61 0.36 -0.55 8.24 7.94 2cqbA8 VAL 10 HA -0.23 0.41 1.10 -0.75 4.13 4.65 2cqbA8 VAL 10 HB -0.37 -0.12 0.03 -0.04 2.12 1.63 2cqbA8 VAL 10 HG13 -0.14 0.02 -0.16 -0.04 0.97 0.64 2cqbA8 VAL 10 HG23 -0.31 -0.00 -0.22 -0.04 0.95 0.37 2cqbA8 GLY 11 H -0.14 0.73 0.37 -0.55 8.43 8.84 2cqbA8 GLY 11 HA2 -0.11 0.23 1.13 -0.51 4.01 4.75 2cqbA8 GLY 11 HA3 -0.01 0.01 0.36 -0.51 4.01 3.86 2cqbA8 GLY 12 H 0.07 0.33 0.31 -0.55 8.43 8.59 2cqbA8 GLY 12 HA2 0.04 0.04 0.43 -0.51 4.01 4.00 2cqbA8 GLY 12 HA3 0.03 0.12 0.64 -0.51 4.01 4.28 2cqbA8 LEU 13 H -0.04 0.15 -0.14 -0.55 8.37 7.80 2cqbA8 LEU 13 HA -0.05 0.13 0.35 -0.75 4.35 4.02 2cqbA8 LEU 13 HB2 -0.16 -0.05 -0.22 -0.04 1.64 1.17 2cqbA8 LEU 13 HB3 -0.15 -0.08 -0.02 -0.04 1.64 1.35 2cqbA8 LEU 13 HG -0.16 0.02 -0.45 -0.04 1.64 1.00 2cqbA8 LEU 13 HD13 -0.31 -0.02 -0.30 -0.04 0.93 0.26 2cqbA8 LEU 13 HD23 -0.11 -0.00 -0.22 -0.04 0.89 0.52 2cqbA8 ALA 14 H -0.13 0.01 0.06 -0.55 8.40 7.79 2cqbA8 ALA 14 HA -0.01 0.31 0.78 -0.75 4.34 4.67 2cqbA8 ALA 14 HB3 -0.10 -0.01 0.08 -0.04 1.41 1.34 2cqbA8 GLU 15 H -0.01 0.20 0.16 -0.55 8.60 8.40 2cqbA8 GLU 15 HA -0.08 0.21 0.51 -0.75 4.29 4.18 2cqbA8 GLU 15 HB2 -0.07 0.04 0.13 -0.04 2.09 2.15 2cqbA8 GLU 15 HB3 -0.04 0.04 0.12 -0.04 1.99 2.08 2cqbA8 GLU 15 HG2 0.00 0.02 -0.26 -0.04 2.34 2.06 2cqbA8 GLU 15 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.30 2cqbA8 GLU 16 H -0.08 -0.06 -0.26 -0.55 8.60 7.66 2cqbA8 GLU 16 HA -0.01 0.23 0.74 -0.75 4.29 4.49 2cqbA8 GLU 16 HB2 0.12 0.02 0.00 -0.04 2.09 2.19 2cqbA8 GLU 16 HB3 0.08 -0.03 -0.02 -0.04 1.99 1.99 2cqbA8 GLU 16 HG2 0.29 -0.04 -0.06 -0.04 2.34 2.49 2cqbA8 GLU 16 HG3 0.10 0.04 0.08 -0.04 2.34 2.52 2cqbA8 VAL 17 H -0.26 -0.02 -0.32 -0.55 8.24 7.09 2cqbA8 VAL 17 HA -0.32 0.02 0.51 -0.75 4.13 3.58 2cqbA8 VAL 17 HB -0.24 0.02 0.06 -0.04 2.12 1.92 2cqbA8 VAL 17 HG13 -0.18 -0.01 -0.21 -0.04 0.97 0.53 2cqbA8 VAL 17 HG23 -0.80 0.00 -0.08 -0.04 0.95 0.02 2cqbA8 ASP 18 H -0.09 0.07 0.21 -0.55 8.40 8.04 2cqbA8 ASP 18 HA -0.07 0.24 0.50 -0.75 4.63 4.55 2cqbA8 ASP 18 HB2 -0.01 -0.11 0.07 -0.04 2.71 2.62 2cqbA8 ASP 18 HB3 0.02 0.24 -0.05 -0.04 2.70 2.86 2cqbA8 ASP 19 H -0.03 0.28 0.06 -0.55 8.40 8.16 2cqbA8 ASP 19 HA -0.03 0.08 0.22 -0.75 4.63 4.14 2cqbA8 ASP 19 HB2 0.01 0.05 -0.02 -0.04 2.71 2.71 2cqbA8 ASP 19 HB3 -0.01 0.04 0.06 -0.04 2.70 2.75 2cqbA8 LYS 20 H -0.00 0.04 -0.57 -0.55 8.42 7.33 2cqbA8 LYS 20 HA 0.00 0.12 0.42 -0.75 4.32 4.10 2cqbA8 LYS 20 HB2 0.01 -0.06 0.08 -0.04 1.87 1.86 2cqbA8 LYS 20 HB3 0.02 0.07 -0.02 -0.04 1.79 1.82 2cqbA8 LYS 20 HG2 -0.03 0.06 -0.00 -0.04 1.46 1.44 2cqbA8 LYS 20 HG3 -0.02 -0.07 -0.02 -0.04 1.46 1.31 2cqbA8 LYS 20 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 2cqbA8 LYS 20 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 2cqbA8 LYS 20 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 2cqbA8 LYS 20 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2cqbA8 VAL 21 H 0.02 0.06 0.03 -0.55 8.24 7.80 2cqbA8 VAL 21 HA 0.10 0.09 0.38 -0.75 4.13 3.96 2cqbA8 VAL 21 HB -0.06 -0.17 0.17 -0.04 2.12 2.01 2cqbA8 VAL 21 HG13 0.08 0.02 -0.10 -0.04 0.97 0.93 2cqbA8 VAL 21 HG23 0.03 0.03 0.08 -0.04 0.95 1.05 2cqbA8 LEU 22 H -0.02 0.61 -0.22 -0.55 8.37 8.20 2cqbA8 LEU 22 HA 0.02 0.08 0.29 -0.75 4.35 3.99 2cqbA8 LEU 22 HB2 -0.11 0.00 -0.22 -0.04 1.64 1.28 2cqbA8 LEU 22 HB3 -0.31 0.02 -0.17 -0.04 1.64 1.15 2cqbA8 LEU 22 HG -0.15 -0.09 -0.23 -0.04 1.64 1.13 2cqbA8 LEU 22 HD13 -0.26 -0.01 -0.28 -0.04 0.93 0.35 2cqbA8 LEU 22 HD23 -0.31 0.01 -0.16 -0.04 0.89 0.39 2cqbA8 HIS 23 H 0.12 0.32 -0.53 -0.55 8.41 7.78 2cqbA8 HIS 23 HA 0.04 0.03 0.45 -0.75 4.63 4.39 2cqbA8 HIS 23 HB2 0.01 0.04 0.13 -0.04 3.26 3.40 2cqbA8 HIS 23 HB3 0.02 0.11 0.33 -0.04 3.20 3.62 2cqbA8 HIS 23 HD2 0.01 -0.02 -0.08 -0.04 6.97 6.83 2cqbA8 HIS 23 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.64 2cqbA8 ALA 24 H 0.25 0.59 0.10 -0.55 8.40 8.79 2cqbA8 ALA 24 HA 0.05 0.05 0.46 -0.75 4.34 4.15 2cqbA8 ALA 24 HB3 0.14 0.02 0.10 -0.04 1.41 1.62 2cqbA8 ALA 25 H 0.17 0.13 -0.87 -0.55 8.40 7.28 2cqbA8 ALA 25 HA 0.14 0.12 0.69 -0.75 4.34 4.53 2cqbA8 ALA 25 HB3 0.30 -0.01 0.05 -0.04 1.41 1.71 2cqbA8 PHE 26 H 0.28 0.31 -0.22 -0.55 8.34 8.16 2cqbA8 PHE 26 HA 0.36 0.13 0.90 -0.75 4.62 5.25 2cqbA8 PHE 26 HB2 0.07 0.24 0.13 -0.04 3.15 3.55 2cqbA8 PHE 26 HB3 0.16 -0.10 0.10 -0.04 3.06 3.18 2cqbA8 PHE 26 HD2 0.26 -0.10 -0.32 -0.04 7.28 7.07 2cqbA8 PHE 26 HE2 0.01 -0.03 -0.14 -0.04 7.38 7.17 2cqbA8 PHE 26 HZ -0.02 0.00 -0.14 -0.04 7.32 7.12 2cqbA8 ILE 27 H -0.01 0.15 -0.06 -0.55 8.25 7.79 2cqbA8 ILE 27 HA -0.23 0.03 0.48 -0.75 4.18 3.71 2cqbA8 ILE 27 HB -0.31 0.14 0.13 -0.04 1.89 1.82 2cqbA8 ILE 27 HG12 -0.09 -0.03 -0.03 -0.04 1.49 1.30 2cqbA8 ILE 27 HG13 -0.13 -0.04 -0.02 -0.04 1.21 0.98 2cqbA8 ILE 27 HG23 -0.07 0.05 -0.13 -0.04 0.93 0.74 2cqbA8 ILE 27 HD13 -0.35 -0.03 0.05 -0.04 0.88 0.51 2cqbA8 PRO 28 HA -0.16 0.06 0.31 -0.51 4.44 4.14 2cqbA8 PRO 28 HB2 -0.63 0.03 -0.05 -0.04 2.28 1.58 2cqbA8 PRO 28 HB3 -0.27 0.02 -0.01 -0.04 2.02 1.72 2cqbA8 PRO 28 HG2 -0.23 0.13 -0.07 -0.04 2.03 1.82 2cqbA8 PRO 28 HG3 -0.13 0.04 -0.04 -0.04 2.03 1.85 2cqbA8 PRO 28 HD2 -0.06 0.01 -0.62 -0.04 3.68 2.97 2cqbA8 PRO 28 HD3 -0.06 0.08 -0.20 -0.04 3.65 3.43 2cqbA8 PHE 29 H -0.25 0.18 -0.20 -0.55 8.34 7.51 2cqbA8 PHE 29 HA -0.02 0.03 0.32 -0.75 4.62 4.20 2cqbA8 PHE 29 HB2 0.02 0.12 0.06 -0.04 3.15 3.31 2cqbA8 PHE 29 HB3 0.22 -0.03 -0.00 -0.04 3.06 3.21 2cqbA8 PHE 29 HD2 -0.16 0.00 0.05 -0.04 7.28 7.13 2cqbA8 PHE 29 HE2 -0.24 0.07 0.03 -0.04 7.38 7.20 2cqbA8 PHE 29 HZ -0.14 0.01 0.02 -0.04 7.32 7.17 2cqbA8 GLY 30 H -0.20 0.39 -0.56 -0.55 8.43 7.51 2cqbA8 GLY 30 HA2 -0.11 0.02 0.42 -0.51 4.01 3.83 2cqbA8 GLY 30 HA3 -0.44 -0.12 0.23 -0.51 4.01 3.17 2cqbA8 ASP 31 H -0.10 0.08 0.09 -0.55 8.40 7.92 2cqbA8 ASP 31 HA -0.12 0.16 0.45 -0.75 4.63 4.37 2cqbA8 ASP 31 HB2 -0.03 -0.11 0.20 -0.04 2.71 2.73 2cqbA8 ASP 31 HB3 -0.03 0.06 0.11 -0.04 2.70 2.81 2cqbA8 ILE 32 H -0.23 0.55 0.50 -0.55 8.25 8.52 2cqbA8 ILE 32 HA -0.08 0.06 0.39 -0.75 4.18 3.79 2cqbA8 ILE 32 HB -0.16 -0.05 0.09 -0.04 1.89 1.74 2cqbA8 ILE 32 HG12 -0.14 -0.03 -0.04 -0.04 1.49 1.24 2cqbA8 ILE 32 HG13 -0.25 0.21 0.02 -0.04 1.21 1.15 2cqbA8 ILE 32 HG23 0.11 -0.05 -0.18 -0.04 0.93 0.77 2cqbA8 ILE 32 HD13 -0.03 0.02 0.00 -0.04 0.88 0.83 2cqbA8 THR 33 H 0.05 0.26 0.22 -0.55 8.28 8.26 2cqbA8 THR 33 HA 0.04 0.17 0.80 -0.75 4.39 4.66 2cqbA8 THR 33 HB 0.04 -0.03 0.06 -0.04 4.32 4.35 2cqbA8 THR 33 HG23 0.03 0.04 -0.02 -0.04 1.22 1.23 2cqbA8 ASP 34 H 0.08 0.24 0.18 -0.55 8.40 8.35 2cqbA8 ASP 34 HA 0.06 0.14 0.60 -0.75 4.63 4.68 2cqbA8 ASP 34 HB2 0.06 -0.06 -0.06 -0.04 2.71 2.60 2cqbA8 ASP 34 HB3 0.04 0.01 0.05 -0.04 2.70 2.77 2cqbA8 ILE 35 H 0.05 0.26 0.18 -0.55 8.25 8.19 2cqbA8 ILE 35 HA 0.08 0.14 1.01 -0.75 4.18 4.65 2cqbA8 ILE 35 HB 0.05 -0.03 -0.00 -0.04 1.89 1.87 2cqbA8 ILE 35 HG12 0.08 0.03 -0.07 -0.04 1.49 1.49 2cqbA8 ILE 35 HG13 0.10 -0.09 -0.58 -0.04 1.21 0.60 2cqbA8 ILE 35 HG23 0.01 0.02 -0.07 -0.04 0.93 0.86 2cqbA8 ILE 35 HD13 0.14 -0.00 -0.10 -0.04 0.88 0.87 2cqbA8 GLN 36 H 0.09 0.78 0.37 -0.55 8.47 9.16 2cqbA8 GLN 36 HA 0.05 0.16 1.01 -0.75 4.36 4.83 2cqbA8 GLN 36 HB2 0.15 -0.02 0.15 -0.04 2.15 2.39 2cqbA8 GLN 36 HB3 0.06 0.01 0.00 -0.04 2.02 2.06 2cqbA8 GLN 36 HG2 0.01 0.00 -0.09 -0.04 2.40 2.28 2cqbA8 GLN 36 HG3 0.03 0.09 -0.17 -0.04 2.39 2.30 2cqbA8 GLN 36 HE21 0.10 -0.03 -0.31 -0.04 6.97 6.69 2cqbA8 GLN 36 HE22 0.12 -0.03 -0.16 -0.04 7.69 7.58 2cqbA8 ILE 37 H 0.05 0.24 0.14 -0.55 8.25 8.12 2cqbA8 ILE 37 HA 0.02 0.21 1.05 -0.75 4.18 4.71 2cqbA8 ILE 37 HB 0.01 0.01 0.08 -0.04 1.89 1.95 2cqbA8 ILE 37 HG12 -0.00 -0.07 -0.47 -0.04 1.49 0.91 2cqbA8 ILE 37 HG13 -0.02 -0.11 -0.05 -0.04 1.21 0.99 2cqbA8 ILE 37 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 2cqbA8 ILE 37 HD13 -0.11 0.01 -0.07 -0.04 0.88 0.67 2cqbA8 PRO 38 HA 0.10 0.06 0.46 -0.51 4.44 4.54 2cqbA8 PRO 38 HB2 0.14 -0.00 0.06 -0.04 2.28 2.43 2cqbA8 PRO 38 HB3 0.28 0.03 0.07 -0.04 2.02 2.36 2cqbA8 PRO 38 HG2 -0.21 -0.08 0.25 -0.04 2.03 1.94 2cqbA8 PRO 38 HG3 0.31 0.01 0.02 -0.04 2.03 2.33 2cqbA8 PRO 38 HD2 -0.06 0.18 0.42 -0.04 3.68 4.18 2cqbA8 PRO 38 HD3 0.20 0.07 0.19 -0.04 3.65 4.07 2cqbA8 LEU 39 H 0.06 0.22 0.26 -0.55 8.37 8.36 2cqbA8 LEU 39 HA 0.03 0.28 0.63 -0.75 4.35 4.53 2cqbA8 LEU 39 HB2 0.03 0.02 0.04 -0.04 1.64 1.69 2cqbA8 LEU 39 HB3 0.02 -0.09 -0.11 -0.04 1.64 1.42 2cqbA8 LEU 39 HG 0.03 0.06 -0.38 -0.04 1.64 1.31 2cqbA8 LEU 39 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2cqbA8 LEU 39 HD23 0.03 0.10 -0.44 -0.04 0.89 0.54 2cqbA8 ASP 40 H 0.02 0.11 0.17 -0.55 8.40 8.15 2cqbA8 ASP 40 HA 0.10 0.21 0.54 -0.75 4.63 4.72 2cqbA8 ASP 40 HB2 -0.01 -0.15 0.26 -0.04 2.71 2.77 2cqbA8 ASP 40 HB3 -0.01 -0.29 0.27 -0.04 2.70 2.63 2cqbA8 TYR 41 H 0.24 0.16 0.22 -0.55 8.29 8.36 2cqbA8 TYR 41 HA 0.01 0.28 0.80 -0.75 4.56 4.90 2cqbA8 TYR 41 HB2 0.01 0.07 0.15 -0.04 3.06 3.24 2cqbA8 TYR 41 HB3 0.01 0.01 0.09 -0.04 2.98 3.05 2cqbA8 TYR 41 HD2 0.01 -0.02 0.05 -0.04 7.15 7.15 2cqbA8 TYR 41 HE2 0.01 0.02 -0.01 -0.04 6.85 6.82 2cqbA8 GLU 42 H -0.25 -0.24 0.03 -0.55 8.60 7.60 2cqbA8 GLU 42 HA -0.33 0.32 0.93 -0.75 4.29 4.45 2cqbA8 GLU 42 HB2 -0.26 0.07 -0.02 -0.04 2.09 1.84 2cqbA8 GLU 42 HB3 -0.67 0.08 0.01 -0.04 1.99 1.38 2cqbA8 GLU 42 HG2 -0.75 -0.09 0.05 -0.04 2.34 1.51 2cqbA8 GLU 42 HG3 -0.22 -0.12 0.11 -0.04 2.34 2.07 2cqbA8 THR 43 H -0.12 -0.25 0.11 -0.55 8.28 7.47 2cqbA8 THR 43 HA -0.07 0.32 0.87 -0.75 4.39 4.75 2cqbA8 THR 43 HB -0.06 0.09 0.05 -0.04 4.32 4.36 2cqbA8 THR 43 HG23 -0.07 0.01 -0.10 -0.04 1.22 1.03 2cqbA8 GLU 44 H -0.04 -0.24 -0.13 -0.55 8.60 7.64 2cqbA8 GLU 44 HA 0.00 0.21 0.30 -0.75 4.29 4.05 2cqbA8 GLU 44 HB2 -0.02 0.18 -0.30 -0.04 2.09 1.91 2cqbA8 GLU 44 HB3 -0.01 -0.02 0.18 -0.04 1.99 2.11 2cqbA8 GLU 44 HG2 0.00 -0.01 -0.07 -0.04 2.34 2.22 2cqbA8 GLU 44 HG3 0.01 0.23 -0.03 -0.04 2.34 2.51 2cqbA8 LYS 45 H -0.03 -0.13 -0.14 -0.55 8.42 7.56 2cqbA8 LYS 45 HA -0.07 0.26 0.94 -0.75 4.32 4.69 2cqbA8 LYS 45 HB2 -0.08 -0.12 -0.03 -0.04 1.87 1.60 2cqbA8 LYS 45 HB3 -0.15 0.12 0.04 -0.04 1.79 1.76 2cqbA8 LYS 45 HG2 -0.07 0.13 -0.16 -0.04 1.46 1.31 2cqbA8 LYS 45 HG3 -0.06 -0.01 -0.18 -0.04 1.46 1.17 2cqbA8 LYS 45 HD2 -0.11 0.04 0.01 -0.04 1.69 1.58 2cqbA8 LYS 45 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.59 2cqbA8 LYS 45 HE2 -0.06 -0.06 -0.01 -0.04 2.99 2.82 2cqbA8 LYS 45 HE3 -0.07 -0.00 -0.02 -0.04 2.99 2.85 2cqbA8 HIS 46 H -0.24 0.18 0.17 -0.55 8.41 7.97 2cqbA8 HIS 46 HA -0.16 0.27 0.97 -0.75 4.63 4.96 2cqbA8 HIS 46 HB2 -0.27 0.02 0.18 -0.04 3.26 3.15 2cqbA8 HIS 46 HB3 -0.13 -0.02 0.02 -0.04 3.20 3.03 2cqbA8 HIS 46 HD2 -0.11 -0.05 0.01 -0.04 6.97 6.77 2cqbA8 HIS 46 HE1 -0.15 0.08 -0.34 -0.04 7.75 7.30 2cqbA8 ARG 47 H -0.27 0.14 0.17 -0.55 8.46 7.95 2cqbA8 ARG 47 HA -0.07 0.13 0.53 -0.75 4.34 4.18 2cqbA8 ARG 47 HB2 -0.36 -0.06 0.16 -0.04 1.90 1.60 2cqbA8 ARG 47 HB3 0.06 0.05 -0.03 -0.04 1.80 1.84 2cqbA8 ARG 47 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.59 2cqbA8 ARG 47 HG3 0.14 0.00 0.01 -0.04 1.67 1.78 2cqbA8 ARG 47 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.23 2cqbA8 ARG 47 HD3 0.08 0.02 -0.00 -0.04 3.22 3.28 2cqbA8 GLY 48 H -0.76 0.00 0.07 -0.55 8.43 7.19 2cqbA8 GLY 48 HA2 -0.00 0.13 0.17 -0.51 4.01 3.80 2cqbA8 GLY 48 HA3 0.02 0.14 0.52 -0.51 4.01 4.18 2cqbA8 PHE 49 H -0.77 0.22 0.22 -0.55 8.34 7.46 2cqbA8 PHE 49 HA -0.39 0.21 0.53 -0.75 4.62 4.22 2cqbA8 PHE 49 HB2 -0.62 0.06 0.21 -0.04 3.15 2.76 2cqbA8 PHE 49 HB3 -0.26 0.04 0.30 -0.04 3.06 3.10 2cqbA8 PHE 49 HD2 -0.02 0.10 -0.28 -0.04 7.28 7.04 2cqbA8 PHE 49 HE2 0.09 0.04 -0.04 -0.04 7.38 7.43 2cqbA8 PHE 49 HZ 0.08 0.03 -0.01 -0.04 7.32 7.38 2cqbA8 ALA 50 H -0.49 0.57 0.41 -0.55 8.40 8.35 2cqbA8 ALA 50 HA 0.03 0.06 0.53 -0.75 4.34 4.20 2cqbA8 ALA 50 HB3 -0.16 0.04 0.10 -0.04 1.41 1.34 2cqbA8 PHE 51 H 0.18 0.64 0.36 -0.55 8.34 8.97 2cqbA8 PHE 51 HA -0.03 0.42 1.20 -0.75 4.62 5.45 2cqbA8 PHE 51 HB2 0.03 -0.07 0.11 -0.04 3.15 3.18 2cqbA8 PHE 51 HB3 0.03 0.02 -0.04 -0.04 3.06 3.03 2cqbA8 PHE 51 HD2 0.08 0.00 -0.14 -0.04 7.28 7.18 2cqbA8 PHE 51 HE2 0.15 -0.06 -0.05 -0.04 7.38 7.37 2cqbA8 PHE 51 HZ 0.13 0.00 -0.06 -0.04 7.32 7.36 2cqbA8 VAL 52 H 0.04 0.68 0.34 -0.55 8.24 8.75 2cqbA8 VAL 52 HA 0.09 0.10 1.09 -0.75 4.13 4.66 2cqbA8 VAL 52 HB 0.11 -0.01 0.08 -0.04 2.12 2.25 2cqbA8 VAL 52 HG13 0.30 0.02 -0.15 -0.04 0.97 1.10 2cqbA8 VAL 52 HG23 -0.21 -0.02 -0.23 -0.04 0.95 0.45 2cqbA8 GLU 53 H 0.15 0.56 0.36 -0.55 8.60 9.13 2cqbA8 GLU 53 HA 0.17 0.11 0.82 -0.75 4.29 4.63 2cqbA8 GLU 53 HB2 0.10 -0.05 -0.06 -0.04 2.09 2.04 2cqbA8 GLU 53 HB3 0.11 -0.06 0.18 -0.04 1.99 2.18 2cqbA8 GLU 53 HG2 0.10 0.08 -0.19 -0.04 2.34 2.28 2cqbA8 GLU 53 HG3 0.10 -0.05 -0.07 -0.04 2.34 2.27 2cqbA8 PHE 54 H 0.30 0.34 0.12 -0.55 8.34 8.55 2cqbA8 PHE 54 HA 0.06 0.11 0.64 -0.75 4.62 4.67 2cqbA8 PHE 54 HB2 0.06 0.18 0.21 -0.04 3.15 3.56 2cqbA8 PHE 54 HB3 0.06 -0.18 0.03 -0.04 3.06 2.93 2cqbA8 PHE 54 HD2 0.08 -0.16 -0.50 -0.04 7.28 6.66 2cqbA8 PHE 54 HE2 0.15 -0.00 -0.20 -0.04 7.38 7.29 2cqbA8 PHE 54 HZ 0.31 0.00 -0.05 -0.04 7.32 7.54 2cqbA8 GLU 55 H 0.04 0.11 -0.03 -0.55 8.60 8.18 2cqbA8 GLU 55 HA 0.06 0.10 0.41 -0.75 4.29 4.11 2cqbA8 GLU 55 HB2 0.01 0.19 0.09 -0.04 2.09 2.33 2cqbA8 GLU 55 HB3 0.03 -0.09 0.06 -0.04 1.99 1.95 2cqbA8 GLU 55 HG2 0.02 -0.02 0.01 -0.04 2.34 2.30 2cqbA8 GLU 55 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 2cqbA8 LEU 56 H 0.15 0.00 -0.12 -0.55 8.37 7.86 2cqbA8 LEU 56 HA 0.07 0.29 0.88 -0.75 4.35 4.84 2cqbA8 LEU 56 HB2 0.10 -0.06 0.03 -0.04 1.64 1.66 2cqbA8 LEU 56 HB3 0.06 -0.16 0.19 -0.04 1.64 1.70 2cqbA8 LEU 56 HG 0.05 -0.05 -0.26 -0.04 1.64 1.33 2cqbA8 LEU 56 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 2cqbA8 LEU 56 HD23 0.04 0.05 -0.01 -0.04 0.89 0.93 2cqbA8 ALA 57 H 0.06 0.10 0.17 -0.55 8.40 8.18 2cqbA8 ALA 57 HA 0.05 0.36 0.85 -0.75 4.34 4.84 2cqbA8 ALA 57 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 2cqbA8 GLU 58 H 0.05 0.06 0.16 -0.55 8.60 8.32 2cqbA8 GLU 58 HA 0.03 0.12 0.40 -0.75 4.29 4.09 2cqbA8 GLU 58 HB2 0.04 0.10 0.04 -0.04 2.09 2.22 2cqbA8 GLU 58 HB3 0.03 0.04 0.16 -0.04 1.99 2.18 2cqbA8 GLU 58 HG2 0.06 -0.23 0.14 -0.04 2.34 2.27 2cqbA8 GLU 58 HG3 0.06 0.12 0.00 -0.04 2.34 2.48 2cqbA8 ASP 59 H 0.10 0.00 -0.22 -0.55 8.40 7.74 2cqbA8 ASP 59 HA 0.14 0.10 0.36 -0.75 4.63 4.47 2cqbA8 ASP 59 HB2 0.24 0.51 0.12 -0.04 2.71 3.53 2cqbA8 ASP 59 HB3 0.13 -0.05 0.11 -0.04 2.70 2.86 2cqbA8 ALA 60 H 0.17 0.07 -0.46 -0.55 8.40 7.64 2cqbA8 ALA 60 HA -0.48 -0.00 0.31 -0.75 4.34 3.41 2cqbA8 ALA 60 HB3 -0.21 0.06 0.12 -0.04 1.41 1.34 2cqbA8 ALA 61 H -0.02 0.51 -0.09 -0.55 8.40 8.26 2cqbA8 ALA 61 HA -0.06 -0.02 0.37 -0.75 4.34 3.89 2cqbA8 ALA 61 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2cqbA8 ALA 62 H 0.03 0.46 -0.22 -0.55 8.40 8.12 2cqbA8 ALA 62 HA 0.01 0.01 0.40 -0.75 4.34 4.01 2cqbA8 ALA 62 HB3 0.09 0.01 0.08 -0.04 1.41 1.55 2cqbA8 ALA 63 H -0.02 0.52 -0.22 -0.55 8.40 8.14 2cqbA8 ALA 63 HA -0.73 0.01 0.44 -0.75 4.34 3.31 2cqbA8 ALA 63 HB3 -0.19 0.03 0.08 -0.04 1.41 1.29 2cqbA8 ILE 64 H -0.15 0.50 -0.14 -0.55 8.25 7.90 2cqbA8 ILE 64 HA -0.10 -0.04 0.32 -0.75 4.18 3.60 2cqbA8 ILE 64 HB -0.07 0.12 0.12 -0.04 1.89 2.02 2cqbA8 ILE 64 HG12 -0.09 -0.10 -0.17 -0.04 1.49 1.09 2cqbA8 ILE 64 HG13 -0.15 0.29 -0.01 -0.04 1.21 1.30 2cqbA8 ILE 64 HG23 -0.04 -0.03 -0.20 -0.04 0.93 0.62 2cqbA8 ILE 64 HD13 -0.07 -0.03 -0.18 -0.04 0.88 0.55 2cqbA8 ASP 65 H -0.06 0.50 -0.05 -0.55 8.40 8.24 2cqbA8 ASP 65 HA -0.03 0.00 0.32 -0.75 4.63 4.16 2cqbA8 ASP 65 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.75 2cqbA8 ASP 65 HB3 -0.02 0.09 0.04 -0.04 2.70 2.76 2cqbA8 ASN 66 H -0.12 0.06 -1.19 -0.55 8.53 6.73 2cqbA8 ASN 66 HA -0.02 0.16 0.84 -0.75 4.76 4.98 2cqbA8 ASN 66 HB2 -0.19 0.03 0.21 -0.04 2.88 2.89 2cqbA8 ASN 66 HB3 0.02 -0.06 0.02 -0.04 2.79 2.73 2cqbA8 ASN 66 HD21 -0.02 0.22 -0.06 -0.04 7.03 7.13 2cqbA8 ASN 66 HD22 0.04 -0.13 -0.06 -0.04 7.74 7.54 2cqbA8 MET 67 H -0.33 0.46 0.24 -0.55 8.47 8.29 2cqbA8 MET 67 HA -0.10 -0.07 0.31 -0.75 4.52 3.90 2cqbA8 MET 67 HB2 -0.14 -0.00 0.01 -0.04 2.15 1.97 2cqbA8 MET 67 HB3 -0.01 -0.11 -0.07 -0.04 2.03 1.80 2cqbA8 MET 67 HG2 -0.92 0.17 0.15 -0.04 2.63 1.98 2cqbA8 MET 67 HG3 -0.87 -0.10 -0.04 -0.04 2.56 1.52 2cqbA8 MET 67 HE3 -0.09 -0.02 -0.04 -0.04 2.10 1.91 2cqbA8 ASN 68 H -0.07 0.41 -0.42 -0.55 8.53 7.90 2cqbA8 ASN 68 HA -0.00 -0.34 0.46 -0.75 4.76 4.13 2cqbA8 ASN 68 HB2 -0.02 -0.03 0.10 -0.04 2.88 2.89 2cqbA8 ASN 68 HB3 -0.03 0.18 -0.01 -0.04 2.79 2.89 2cqbA8 ASN 68 HD21 -0.01 0.15 -0.06 -0.04 7.03 7.06 2cqbA8 ASN 68 HD22 -0.00 -0.09 -0.15 -0.04 7.74 7.46 2cqbA8 GLU 69 H 0.02 -0.02 0.46 -0.55 8.60 8.51 2cqbA8 GLU 69 HA 0.02 -0.03 0.41 -0.75 4.29 3.94 2cqbA8 GLU 69 HB2 0.01 0.31 0.09 -0.04 2.09 2.46 2cqbA8 GLU 69 HB3 0.01 -0.08 0.23 -0.04 1.99 2.11 2cqbA8 GLU 69 HG2 0.01 -0.06 0.00 -0.04 2.34 2.26 2cqbA8 GLU 69 HG3 0.01 -0.11 -0.20 -0.04 2.34 2.00 2cqbA8 SER 70 H 0.03 0.31 0.20 -0.55 8.46 8.44 2cqbA8 SER 70 HA 0.03 0.13 0.57 -0.75 4.49 4.47 2cqbA8 SER 70 HB2 0.04 -0.18 0.11 -0.04 3.95 3.89 2cqbA8 SER 70 HB3 0.01 0.10 0.09 -0.04 3.93 4.08 2cqbA8 GLU 71 H 0.05 0.15 0.16 -0.55 8.60 8.41 2cqbA8 GLU 71 HA 0.05 0.47 1.11 -0.75 4.29 5.16 2cqbA8 GLU 71 HB2 0.04 0.07 -0.01 -0.04 2.09 2.14 2cqbA8 GLU 71 HB3 0.04 -0.04 0.17 -0.04 1.99 2.11 2cqbA8 GLU 71 HG2 0.05 -0.15 -0.17 -0.04 2.34 2.03 2cqbA8 GLU 71 HG3 0.05 0.08 -0.04 -0.04 2.34 2.39 2cqbA8 LEU 72 H 0.09 0.83 0.27 -0.55 8.37 9.02 2cqbA8 LEU 72 HA 0.16 0.15 0.89 -0.75 4.35 4.79 2cqbA8 LEU 72 HB2 0.14 0.08 -0.23 -0.04 1.64 1.59 2cqbA8 LEU 72 HB3 0.11 0.04 -0.09 -0.04 1.64 1.66 2cqbA8 LEU 72 HG 0.29 -0.05 -0.19 -0.04 1.64 1.65 2cqbA8 LEU 72 HD13 0.25 0.01 0.01 -0.04 0.93 1.17 2cqbA8 LEU 72 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.73 2cqbA8 PHE 73 H 0.30 0.21 0.11 -0.55 8.34 8.41 2cqbA8 PHE 73 HA 0.02 0.05 0.30 -0.75 4.62 4.23 2cqbA8 PHE 73 HB2 0.03 0.03 -0.39 -0.04 3.15 2.77 2cqbA8 PHE 73 HB3 0.02 0.04 0.18 -0.04 3.06 3.26 2cqbA8 PHE 73 HD2 0.03 -0.01 0.00 -0.04 7.28 7.26 2cqbA8 PHE 73 HE2 0.03 0.03 -0.05 -0.04 7.38 7.34 2cqbA8 PHE 73 HZ 0.02 0.04 -0.08 -0.04 7.32 7.27 2cqbA8 GLY 74 H 0.09 -0.01 -0.59 -0.55 8.43 7.37 2cqbA8 GLY 74 HA2 0.04 -0.00 0.20 -0.51 4.01 3.74 2cqbA8 GLY 74 HA3 0.04 0.06 0.44 -0.51 4.01 4.05 2cqbA8 ARG 75 H 0.09 0.17 -0.08 -0.55 8.46 8.09 2cqbA8 ARG 75 HA 0.05 0.11 0.67 -0.75 4.34 4.42 2cqbA8 ARG 75 HB2 0.05 -0.03 0.11 -0.04 1.90 1.99 2cqbA8 ARG 75 HB3 0.08 0.02 -0.33 -0.04 1.80 1.53 2cqbA8 ARG 75 HG2 0.08 0.00 -0.18 -0.04 1.67 1.53 2cqbA8 ARG 75 HG3 0.04 0.21 -0.29 -0.04 1.67 1.58 2cqbA8 ARG 75 HD2 0.07 -0.05 -0.18 -0.04 3.22 3.02 2cqbA8 ARG 75 HD3 0.02 -0.23 -0.21 -0.04 3.22 2.76 2cqbA8 THR 76 H 0.04 0.14 0.17 -0.55 8.28 8.09 2cqbA8 THR 76 HA 0.04 0.46 1.05 -0.75 4.39 5.18 2cqbA8 THR 76 HB 0.03 -0.07 0.15 -0.04 4.32 4.38 2cqbA8 THR 76 HG23 0.03 0.04 -0.09 -0.04 1.22 1.15 2cqbA8 ILE 77 H 0.04 0.48 0.21 -0.55 8.25 8.43 2cqbA8 ILE 77 HA 0.02 0.28 1.05 -0.75 4.18 4.78 2cqbA8 ILE 77 HB 0.01 0.03 -0.05 -0.04 1.89 1.85 2cqbA8 ILE 77 HG12 0.07 0.01 -0.15 -0.04 1.49 1.37 2cqbA8 ILE 77 HG13 0.06 -0.01 -0.05 -0.04 1.21 1.17 2cqbA8 ILE 77 HG23 0.02 -0.02 -0.41 -0.04 0.93 0.48 2cqbA8 ILE 77 HD13 0.15 -0.03 -0.19 -0.04 0.88 0.78 2cqbA8 ARG 78 H 0.02 0.52 0.25 -0.55 8.46 8.70 2cqbA8 ARG 78 HA 0.03 0.03 0.97 -0.75 4.34 4.61 2cqbA8 ARG 78 HB2 0.07 -0.07 0.06 -0.04 1.90 1.92 2cqbA8 ARG 78 HB3 0.05 0.03 -0.00 -0.04 1.80 1.84 2cqbA8 ARG 78 HG2 0.03 0.06 -0.10 -0.04 1.67 1.61 2cqbA8 ARG 78 HG3 0.04 0.03 -0.10 -0.04 1.67 1.60 2cqbA8 ARG 78 HD2 0.04 -0.04 -0.05 -0.04 3.22 3.13 2cqbA8 ARG 78 HD3 0.02 0.03 -0.03 -0.04 3.22 3.20 2cqbA8 VAL 79 H 0.03 0.19 0.21 -0.55 8.24 8.12 2cqbA8 VAL 79 HA 0.04 0.45 1.04 -0.75 4.13 4.91 2cqbA8 VAL 79 HB -0.00 0.03 -0.01 -0.04 2.12 2.09 2cqbA8 VAL 79 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.82 2cqbA8 VAL 79 HG23 0.09 0.05 -0.59 -0.04 0.95 0.45 2cqbA8 ASN 80 H 0.08 0.51 0.30 -0.55 8.53 8.88 2cqbA8 ASN 80 HA -0.01 0.09 0.51 -0.75 4.76 4.60 2cqbA8 ASN 80 HB2 0.00 0.10 -0.23 -0.04 2.88 2.72 2cqbA8 ASN 80 HB3 -0.01 -0.00 -0.13 -0.04 2.79 2.60 2cqbA8 ASN 80 HD21 -0.02 0.09 0.16 -0.04 7.03 7.22 2cqbA8 ASN 80 HD22 -0.03 0.06 0.05 -0.04 7.74 7.78 2cqbA8 LEU 81 H -0.02 0.15 0.10 -0.55 8.37 8.06 2cqbA8 LEU 81 HA -0.00 0.04 0.43 -0.75 4.35 4.07 2cqbA8 LEU 81 HB2 -0.02 -0.00 0.05 -0.04 1.64 1.63 2cqbA8 LEU 81 HB3 -0.00 0.12 -0.06 -0.04 1.64 1.66 2cqbA8 LEU 81 HG -0.03 -0.06 0.03 -0.04 1.64 1.54 2cqbA8 LEU 81 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.87 2cqbA8 LEU 81 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 2cqbA8 ALA 82 H 0.08 0.42 0.28 -0.55 8.40 8.64 2cqbA8 ALA 82 HA 0.30 -0.04 0.35 -0.75 4.34 4.19 2cqbA8 ALA 82 HB3 0.23 -0.01 -0.01 -0.04 1.41 1.57 2cqbA8 LYS 83 H 0.14 0.03 0.13 -0.55 8.42 8.16 2cqbA8 LYS 83 HA -0.02 0.17 0.45 -0.75 4.32 4.16 2cqbA8 LYS 83 HB2 -0.06 0.04 0.03 -0.04 1.87 1.84 2cqbA8 LYS 83 HB3 -0.11 0.00 0.08 -0.04 1.79 1.72 2cqbA8 LYS 83 HG2 0.05 -0.06 -0.01 -0.04 1.46 1.40 2cqbA8 LYS 83 HG3 -0.02 -0.02 -0.49 -0.04 1.46 0.90 2cqbA8 LYS 83 HD2 -0.11 0.01 -0.05 -0.04 1.69 1.50 2cqbA8 LYS 83 HD3 -0.03 -0.04 -0.08 -0.04 1.68 1.48 2cqbA8 LYS 83 HE2 -0.04 -0.04 -0.07 -0.04 2.99 2.79 2cqbA8 LYS 83 HE3 -0.04 0.08 -0.26 -0.04 2.99 2.73 2cqbA8 PRO 84 HA -0.03 0.02 0.45 -0.51 4.44 4.37 2cqbA8 PRO 84 HB2 -0.02 0.03 0.07 -0.04 2.28 2.31 2cqbA8 PRO 84 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.08 2cqbA8 PRO 84 HG2 -0.03 -0.01 0.15 -0.04 2.03 2.10 2cqbA8 PRO 84 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 2cqbA8 PRO 84 HD2 -0.03 0.03 0.19 -0.04 3.68 3.82 2cqbA8 PRO 84 HD3 -0.02 0.28 0.22 -0.04 3.65 4.09 2cqbA8 MET 85 H -0.06 0.16 0.25 -0.55 8.47 8.27 2cqbA8 MET 85 HA -0.04 0.10 0.56 -0.75 4.52 4.38 2cqbA8 MET 85 HB2 -0.08 0.03 0.03 -0.04 2.15 2.09 2cqbA8 MET 85 HB3 -0.09 -0.02 0.09 -0.04 2.03 1.97 2cqbA8 MET 85 HG2 -0.05 -0.04 -0.33 -0.04 2.63 2.16 2cqbA8 MET 85 HG3 -0.04 -0.05 0.04 -0.04 2.56 2.47 2cqbA8 MET 85 HE3 -0.02 0.02 -0.03 -0.04 2.10 2.03 2cqbA8 ARG 86 H -0.03 0.20 0.18 -0.55 8.46 8.25 2cqbA8 ARG 86 HA -0.02 0.18 0.89 -0.75 4.34 4.63 2cqbA8 ARG 86 HB2 -0.02 0.11 -0.12 -0.04 1.90 1.82 2cqbA8 ARG 86 HB3 -0.02 -0.01 0.06 -0.04 1.80 1.79 2cqbA8 ARG 86 HG2 -0.02 -0.17 -0.27 -0.04 1.67 1.17 2cqbA8 ARG 86 HG3 -0.02 0.01 0.04 -0.04 1.67 1.66 2cqbA8 ARG 86 HD2 -0.01 0.17 -0.01 -0.04 3.22 3.33 2cqbA8 ARG 86 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 2cqbA8 ILE 87 H -0.02 0.25 0.09 -0.55 8.25 8.02 2cqbA8 ILE 87 HA -0.02 0.17 0.94 -0.75 4.18 4.52 2cqbA8 ILE 87 HB -0.02 0.04 -0.03 -0.04 1.89 1.84 2cqbA8 ILE 87 HG12 -0.02 -0.02 -0.03 -0.04 1.49 1.38 2cqbA8 ILE 87 HG13 -0.02 0.02 0.14 -0.04 1.21 1.31 2cqbA8 ILE 87 HG23 -0.02 0.01 -0.14 -0.04 0.93 0.74 2cqbA8 ILE 87 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 2cqbA8 LYS 88 H -0.01 0.21 0.05 -0.55 8.42 8.11 2cqbA8 LYS 88 HA -0.01 0.04 0.24 -0.75 4.32 3.84 2cqbA8 LYS 88 HB2 -0.01 -0.03 -0.06 -0.04 1.87 1.73 2cqbA8 LYS 88 HB3 -0.01 0.10 0.02 -0.04 1.79 1.86 2cqbA8 LYS 88 HG2 -0.01 0.02 0.05 -0.04 1.46 1.48 2cqbA8 LYS 88 HG3 -0.01 -0.01 0.09 -0.04 1.46 1.49 2cqbA8 LYS 88 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2cqbA8 LYS 88 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2cqbA8 LYS 88 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 2cqbA8 LYS 88 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.94 2cqbA8 GLU 89 H -0.01 -0.12 -0.94 -0.55 8.60 6.98 2cqbA8 GLU 89 HA -0.01 0.15 0.57 -0.75 4.29 4.24 2cqbA8 GLU 89 HB2 -0.01 -0.12 0.07 -0.04 2.09 1.99 2cqbA8 GLU 89 HB3 -0.01 -0.03 0.16 -0.04 1.99 2.06 2cqbA8 GLU 89 HG2 -0.01 0.05 0.04 -0.04 2.34 2.38 2cqbA8 GLU 89 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 2cqbA8 SER 90 H -0.01 0.47 0.24 -0.55 8.46 8.61 2cqbA8 SER 90 HA -0.01 0.17 0.75 -0.75 4.49 4.66 2cqbA8 SER 90 HB2 -0.01 0.06 -0.13 -0.04 3.95 3.82 2cqbA8 SER 90 HB3 -0.01 -0.09 0.06 -0.04 3.93 3.85 2cqbA8 GLY 91 H -0.01 0.14 0.05 -0.55 8.43 8.07 2cqbA8 GLY 91 HA2 -0.01 0.21 0.80 -0.51 4.01 4.51 2cqbA8 GLY 91 HA3 -0.01 -0.01 0.29 -0.51 4.01 3.78 2cqbA8 PRO 92 HA -0.01 0.07 0.42 -0.51 4.44 4.41 2cqbA8 PRO 92 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.26 2cqbA8 PRO 92 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2cqbA8 PRO 92 HG2 -0.00 -0.00 0.15 -0.04 2.03 2.13 2cqbA8 PRO 92 HG3 -0.01 0.06 0.10 -0.04 2.03 2.15 2cqbA8 PRO 92 HD2 -0.01 0.07 0.29 -0.04 3.68 3.99 2cqbA8 PRO 92 HD3 -0.01 0.37 0.13 -0.04 3.65 4.10 2cqbA8 SER 93 H -0.00 0.18 -0.08 -0.55 8.46 8.01 2cqbA8 SER 93 HA -0.00 0.09 0.49 -0.75 4.49 4.31 2cqbA8 SER 93 HB2 -0.00 0.11 -0.27 -0.04 3.95 3.74 2cqbA8 SER 93 HB3 -0.00 -0.03 0.00 -0.04 3.93 3.86 2cqbA8 SER 94 H -0.00 0.20 0.05 -0.55 8.46 8.15 2cqbA8 SER 94 HA -0.00 0.17 0.89 -0.75 4.49 4.79 2cqbA8 SER 94 HB2 -0.00 -0.01 -0.02 -0.04 3.95 3.87 2cqbA8 SER 94 HB3 -0.00 0.01 0.11 -0.04 3.93 4.00 2cqbA8 GLY 95 H -0.00 0.30 0.05 -0.55 8.43 8.24 2cqbA8 GLY 95 HA2 -0.00 0.07 0.16 -0.51 4.01 3.73 2cqbA8 GLY 95 HA3 -0.00 0.15 0.30 -0.51 4.01 3.95