============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 25 1.000 1.746 11.133 5.986 -99.200 -91.000 HIS 28 0.900 1.167 6.681 4.653 -99.200 -91.000 TYR 30 0.840 -3.863 11.408 -2.235 -99.200 -91.000 PHE 46 1.000 -6.279 -8.223 0.710 -99.200 -91.000 HIS 51 0.900 0.887 1.201 13.078 -99.200 -91.000 PHE 97 1.000 6.010 13.193 -25.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ctkA12 GLY 1 HA2 0.00 -0.05 0.11 -0.51 4.01 3.57 2ctkA12 GLY 1 HA3 0.00 -0.02 0.20 -0.51 4.01 3.68 2ctkA12 SER 2 H 0.00 0.23 -0.03 -0.55 8.46 8.12 2ctkA12 SER 2 HA 0.00 0.04 0.60 -0.75 4.49 4.38 2ctkA12 SER 2 HB2 0.00 0.07 -0.28 -0.04 3.95 3.70 2ctkA12 SER 2 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 2ctkA12 SER 3 H 0.00 0.13 0.01 -0.55 8.46 8.06 2ctkA12 SER 3 HA 0.00 -0.00 0.37 -0.75 4.49 4.10 2ctkA12 SER 3 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 2ctkA12 SER 3 HB3 0.00 0.00 0.12 -0.04 3.93 4.01 2ctkA12 GLY 4 H 0.00 0.12 0.36 -0.55 8.43 8.37 2ctkA12 GLY 4 HA2 0.00 -0.03 0.36 -0.51 4.01 3.83 2ctkA12 GLY 4 HA3 0.00 0.09 0.84 -0.51 4.01 4.43 2ctkA12 SER 5 H 0.00 0.22 0.15 -0.55 8.46 8.28 2ctkA12 SER 5 HA 0.00 0.08 0.48 -0.75 4.49 4.30 2ctkA12 SER 5 HB2 0.00 0.17 -0.11 -0.04 3.95 3.96 2ctkA12 SER 5 HB3 0.00 -0.06 -0.07 -0.04 3.93 3.75 2ctkA12 SER 6 H 0.00 0.18 0.11 -0.55 8.46 8.21 2ctkA12 SER 6 HA 0.00 0.16 0.91 -0.75 4.49 4.81 2ctkA12 SER 6 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 2ctkA12 SER 6 HB3 0.00 0.03 -0.05 -0.04 3.93 3.87 2ctkA12 GLY 7 H 0.00 0.20 0.18 -0.55 8.43 8.26 2ctkA12 GLY 7 HA2 0.00 0.18 0.98 -0.51 4.01 4.66 2ctkA12 GLY 7 HA3 0.00 0.03 0.28 -0.51 4.01 3.81 2ctkA12 LYS 8 H 0.00 0.21 0.19 -0.55 8.42 8.26 2ctkA12 LYS 8 HA 0.00 0.20 0.93 -0.75 4.32 4.70 2ctkA12 LYS 8 HB2 0.00 0.03 0.05 -0.04 1.87 1.91 2ctkA12 LYS 8 HB3 0.00 0.04 -0.05 -0.04 1.79 1.74 2ctkA12 LYS 8 HG2 0.00 -0.01 0.04 -0.04 1.46 1.45 2ctkA12 LYS 8 HG3 0.00 0.02 -0.05 -0.04 1.46 1.38 2ctkA12 LYS 8 HD2 0.00 0.01 -0.20 -0.04 1.69 1.47 2ctkA12 LYS 8 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.58 2ctkA12 LYS 8 HE2 0.00 0.05 -0.03 -0.04 2.99 2.97 2ctkA12 LYS 8 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2ctkA12 GLU 9 H 0.00 0.27 0.22 -0.55 8.60 8.54 2ctkA12 GLU 9 HA 0.00 0.14 0.60 -0.75 4.29 4.28 2ctkA12 GLU 9 HB2 0.00 -0.01 -0.13 -0.04 2.09 1.91 2ctkA12 GLU 9 HB3 0.00 -0.05 -0.01 -0.04 1.99 1.89 2ctkA12 GLU 9 HG2 -0.00 0.01 0.12 -0.04 2.34 2.43 2ctkA12 GLU 9 HG3 0.00 0.11 -0.26 -0.04 2.34 2.16 2ctkA12 ALA 10 H 0.00 0.19 0.03 -0.55 8.40 8.08 2ctkA12 ALA 10 HA 0.00 0.06 0.53 -0.75 4.34 4.18 2ctkA12 ALA 10 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 2ctkA12 LEU 11 H 0.00 0.27 0.12 -0.55 8.37 8.21 2ctkA12 LEU 11 HA 0.00 0.10 0.55 -0.75 4.35 4.25 2ctkA12 LEU 11 HB2 -0.00 0.16 0.03 -0.04 1.64 1.79 2ctkA12 LEU 11 HB3 0.00 -0.07 -0.11 -0.04 1.64 1.42 2ctkA12 LEU 11 HG 0.00 -0.05 -0.47 -0.04 1.64 1.09 2ctkA12 LEU 11 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.88 2ctkA12 LEU 11 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 2ctkA12 GLU 12 H 0.00 0.23 0.12 -0.55 8.60 8.40 2ctkA12 GLU 12 HA 0.00 0.18 0.99 -0.75 4.29 4.71 2ctkA12 GLU 12 HB2 0.00 0.04 -0.05 -0.04 2.09 2.04 2ctkA12 GLU 12 HB3 0.00 -0.00 0.14 -0.04 1.99 2.09 2ctkA12 GLU 12 HG2 0.00 0.01 -0.05 -0.04 2.34 2.26 2ctkA12 GLU 12 HG3 0.00 -0.03 -0.37 -0.04 2.34 1.90 2ctkA12 ALA 13 H 0.00 0.26 0.10 -0.55 8.40 8.21 2ctkA12 ALA 13 HA 0.00 0.14 0.93 -0.75 4.34 4.66 2ctkA12 ALA 13 HB3 0.00 0.04 -0.03 -0.04 1.41 1.38 2ctkA12 LEU 14 H 0.00 0.12 0.16 -0.55 8.37 8.10 2ctkA12 LEU 14 HA 0.00 0.19 0.83 -0.75 4.35 4.62 2ctkA12 LEU 14 HB2 0.00 0.04 0.03 -0.04 1.64 1.67 2ctkA12 LEU 14 HB3 0.00 0.01 0.03 -0.04 1.64 1.64 2ctkA12 LEU 14 HG 0.00 -0.08 0.14 -0.04 1.64 1.66 2ctkA12 LEU 14 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 2ctkA12 LEU 14 HD23 0.00 0.00 0.05 -0.04 0.89 0.90 2ctkA12 VAL 15 H 0.00 -0.02 0.15 -0.55 8.24 7.83 2ctkA12 VAL 15 HA 0.01 0.21 0.83 -0.75 4.13 4.42 2ctkA12 VAL 15 HB 0.00 -0.04 0.07 -0.04 2.12 2.11 2ctkA12 VAL 15 HG13 0.00 -0.01 0.09 -0.04 0.97 1.01 2ctkA12 VAL 15 HG23 0.00 0.05 -0.02 -0.04 0.95 0.95 2ctkA12 PRO 16 HA 0.00 -0.02 0.16 -0.51 4.44 4.07 2ctkA12 PRO 16 HB2 0.01 -0.03 -0.00 -0.04 2.28 2.22 2ctkA12 PRO 16 HB3 0.01 -0.09 -0.10 -0.04 2.02 1.80 2ctkA12 PRO 16 HG2 0.01 0.04 -0.08 -0.04 2.03 1.96 2ctkA12 PRO 16 HG3 0.01 0.10 0.01 -0.04 2.03 2.10 2ctkA12 PRO 16 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 2ctkA12 PRO 16 HD3 0.01 0.24 0.20 -0.04 3.65 4.06 2ctkA12 VAL 17 H 0.00 0.50 0.21 -0.55 8.24 8.40 2ctkA12 VAL 17 HA 0.00 0.16 0.76 -0.75 4.13 4.30 2ctkA12 VAL 17 HB -0.00 0.07 0.04 -0.04 2.12 2.18 2ctkA12 VAL 17 HG13 -0.00 0.04 -0.16 -0.04 0.97 0.81 2ctkA12 VAL 17 HG23 -0.00 0.02 -0.01 -0.04 0.95 0.92 2ctkA12 THR 18 H -0.00 0.15 0.16 -0.55 8.28 8.04 2ctkA12 THR 18 HA -0.00 0.36 0.93 -0.75 4.39 4.92 2ctkA12 THR 18 HB -0.01 -0.02 0.10 -0.04 4.32 4.35 2ctkA12 THR 18 HG23 -0.03 -0.00 -0.10 -0.04 1.22 1.06 2ctkA12 ILE 19 H -0.01 0.55 0.36 -0.55 8.25 8.60 2ctkA12 ILE 19 HA -0.02 0.21 0.92 -0.75 4.18 4.54 2ctkA12 ILE 19 HB -0.02 -0.05 0.16 -0.04 1.89 1.93 2ctkA12 ILE 19 HG12 -0.02 0.17 0.06 -0.04 1.49 1.66 2ctkA12 ILE 19 HG13 -0.02 -0.20 -0.10 -0.04 1.21 0.85 2ctkA12 ILE 19 HG23 -0.02 0.04 -0.15 -0.04 0.93 0.76 2ctkA12 ILE 19 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.73 2ctkA12 GLU 20 H -0.02 0.20 0.18 -0.55 8.60 8.42 2ctkA12 GLU 20 HA -0.02 0.34 1.01 -0.75 4.29 4.87 2ctkA12 GLU 20 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 2ctkA12 GLU 20 HB3 -0.01 -0.01 -0.09 -0.04 1.99 1.84 2ctkA12 GLU 20 HG2 -0.02 0.05 -0.10 -0.04 2.34 2.22 2ctkA12 GLU 20 HG3 -0.02 0.02 -0.34 -0.04 2.34 1.95 2ctkA12 VAL 21 H -0.00 0.75 0.30 -0.55 8.24 8.73 2ctkA12 VAL 21 HA -0.00 0.16 1.00 -0.75 4.13 4.53 2ctkA12 VAL 21 HB -0.00 -0.06 0.03 -0.04 2.12 2.04 2ctkA12 VAL 21 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.87 2ctkA12 VAL 21 HG23 -0.02 -0.00 -0.31 -0.04 0.95 0.58 2ctkA12 GLU 22 H 0.01 0.17 0.14 -0.55 8.60 8.37 2ctkA12 GLU 22 HA 0.03 0.12 0.65 -0.75 4.29 4.34 2ctkA12 GLU 22 HB2 0.01 -0.01 0.21 -0.04 2.09 2.26 2ctkA12 GLU 22 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 2ctkA12 GLU 22 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 2ctkA12 GLU 22 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.24 2ctkA12 VAL 23 H 0.07 0.82 0.48 -0.55 8.24 9.05 2ctkA12 VAL 23 HA 0.05 0.14 0.76 -0.75 4.13 4.33 2ctkA12 VAL 23 HB 0.16 -0.04 -0.07 -0.04 2.12 2.13 2ctkA12 VAL 23 HG13 0.14 0.01 -0.15 -0.04 0.97 0.93 2ctkA12 VAL 23 HG23 0.04 0.03 -0.33 -0.04 0.95 0.65 2ctkA12 PRO 24 HA -0.01 0.09 0.53 -0.51 4.44 4.54 2ctkA12 PRO 24 HB2 0.01 -0.11 0.03 -0.04 2.28 2.16 2ctkA12 PRO 24 HB3 0.01 0.12 0.11 -0.04 2.02 2.22 2ctkA12 PRO 24 HG2 0.04 -0.06 0.10 -0.04 2.03 2.07 2ctkA12 PRO 24 HG3 0.03 0.12 0.06 -0.04 2.03 2.21 2ctkA12 PRO 24 HD2 0.05 0.10 0.22 -0.04 3.68 4.01 2ctkA12 PRO 24 HD3 0.03 0.21 0.12 -0.04 3.65 3.97 2ctkA12 PHE 25 H -0.04 0.25 0.21 -0.55 8.34 8.20 2ctkA12 PHE 25 HA -1.35 0.08 0.42 -0.75 4.62 3.02 2ctkA12 PHE 25 HB2 -0.30 0.19 0.11 -0.04 3.15 3.10 2ctkA12 PHE 25 HB3 -0.20 0.01 0.02 -0.04 3.06 2.84 2ctkA12 PHE 25 HD2 -0.13 0.11 -0.07 -0.04 7.28 7.14 2ctkA12 PHE 25 HE2 0.01 0.09 -0.15 -0.04 7.38 7.29 2ctkA12 PHE 25 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 2ctkA12 ASP 26 H -0.01 0.05 -0.54 -0.55 8.40 7.35 2ctkA12 ASP 26 HA -0.02 0.11 0.37 -0.75 4.63 4.34 2ctkA12 ASP 26 HB2 0.03 0.01 -0.05 -0.04 2.71 2.66 2ctkA12 ASP 26 HB3 0.05 0.06 0.07 -0.04 2.70 2.83 2ctkA12 LEU 27 H -0.10 0.50 -0.51 -0.55 8.37 7.72 2ctkA12 LEU 27 HA 0.07 0.20 0.81 -0.75 4.35 4.67 2ctkA12 LEU 27 HB2 0.07 0.19 0.06 -0.04 1.64 1.92 2ctkA12 LEU 27 HB3 0.11 -0.04 -0.03 -0.04 1.64 1.64 2ctkA12 LEU 27 HG 0.08 -0.05 -0.15 -0.04 1.64 1.48 2ctkA12 LEU 27 HD13 0.07 0.01 0.04 -0.04 0.93 1.01 2ctkA12 LEU 27 HD23 0.23 0.00 -0.09 -0.04 0.89 0.99 2ctkA12 HIS 28 H -0.13 0.22 -0.06 -0.55 8.41 7.89 2ctkA12 HIS 28 HA -0.19 0.02 0.33 -0.75 4.63 4.04 2ctkA12 HIS 28 HB2 -0.91 0.17 0.21 -0.04 3.26 2.69 2ctkA12 HIS 28 HB3 -0.51 0.02 -0.01 -0.04 3.20 2.65 2ctkA12 HIS 28 HD2 -0.13 -0.06 -0.16 -0.04 6.97 6.57 2ctkA12 HIS 28 HE1 0.03 0.07 -0.05 -0.04 7.75 7.76 2ctkA12 ARG 29 H -0.34 0.32 -0.18 -0.55 8.46 7.71 2ctkA12 ARG 29 HA -0.12 0.03 0.26 -0.75 4.34 3.77 2ctkA12 ARG 29 HB2 -0.13 0.01 -0.02 -0.04 1.90 1.72 2ctkA12 ARG 29 HB3 -0.15 0.02 0.05 -0.04 1.80 1.68 2ctkA12 ARG 29 HG2 -0.66 -0.07 -0.24 -0.04 1.67 0.67 2ctkA12 ARG 29 HG3 -1.36 0.04 -0.21 -0.04 1.67 0.10 2ctkA12 ARG 29 HD2 -0.16 -0.01 -0.04 -0.04 3.22 2.97 2ctkA12 ARG 29 HD3 -0.11 -0.02 -0.02 -0.04 3.22 3.03 2ctkA12 TYR 30 H -0.29 0.26 -0.87 -0.55 8.29 6.85 2ctkA12 TYR 30 HA -0.00 0.06 0.64 -0.75 4.56 4.50 2ctkA12 TYR 30 HB2 0.00 0.11 0.09 -0.04 3.06 3.23 2ctkA12 TYR 30 HB3 0.00 -0.05 0.05 -0.04 2.98 2.94 2ctkA12 TYR 30 HD2 0.01 -0.03 -0.07 -0.04 7.15 7.02 2ctkA12 TYR 30 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.80 2ctkA12 VAL 31 H 0.03 0.50 0.11 -0.55 8.24 8.33 2ctkA12 VAL 31 HA 0.04 0.05 0.45 -0.75 4.13 3.92 2ctkA12 VAL 31 HB -0.06 -0.03 0.11 -0.04 2.12 2.10 2ctkA12 VAL 31 HG13 -0.03 -0.02 -0.18 -0.04 0.97 0.70 2ctkA12 VAL 31 HG23 0.04 0.03 -0.16 -0.04 0.95 0.83 2ctkA12 ILE 32 H -0.05 0.67 0.06 -0.55 8.25 8.37 2ctkA12 ILE 32 HA -0.04 -0.07 0.33 -0.75 4.18 3.65 2ctkA12 ILE 32 HB -0.05 0.01 -0.00 -0.04 1.89 1.81 2ctkA12 ILE 32 HG12 -0.10 -0.04 -0.04 -0.04 1.49 1.27 2ctkA12 ILE 32 HG13 -0.14 0.00 0.00 -0.04 1.21 1.04 2ctkA12 ILE 32 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.69 2ctkA12 ILE 32 HD13 -0.11 0.00 -0.12 -0.04 0.88 0.60 2ctkA12 GLY 33 H 0.00 0.25 -0.28 -0.55 8.43 7.86 2ctkA12 GLY 33 HA2 0.03 0.12 0.29 -0.51 4.01 3.95 2ctkA12 GLY 33 HA3 0.01 -0.06 0.85 -0.51 4.01 4.30 2ctkA12 GLN 34 H 0.03 0.16 0.15 -0.55 8.47 8.25 2ctkA12 GLN 34 HA 0.02 0.11 0.37 -0.75 4.36 4.11 2ctkA12 GLN 34 HB2 0.01 -0.04 0.05 -0.04 2.15 2.14 2ctkA12 GLN 34 HB3 0.02 0.06 0.10 -0.04 2.02 2.15 2ctkA12 GLN 34 HG2 0.04 0.04 0.11 -0.04 2.40 2.55 2ctkA12 GLN 34 HG3 0.03 -0.04 0.14 -0.04 2.39 2.47 2ctkA12 GLN 34 HE21 0.03 0.01 0.04 -0.04 6.97 7.01 2ctkA12 GLN 34 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 2ctkA12 LYS 35 H 0.01 -0.16 -0.34 -0.55 8.42 7.37 2ctkA12 LYS 35 HA 0.00 0.27 0.88 -0.75 4.32 4.71 2ctkA12 LYS 35 HB2 -0.00 -0.21 0.10 -0.04 1.87 1.72 2ctkA12 LYS 35 HB3 -0.00 0.08 -0.01 -0.04 1.79 1.82 2ctkA12 LYS 35 HG2 0.00 0.10 -0.10 -0.04 1.46 1.43 2ctkA12 LYS 35 HG3 0.00 -0.13 -0.10 -0.04 1.46 1.20 2ctkA12 LYS 35 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 2ctkA12 LYS 35 HD3 -0.00 -0.05 0.00 -0.04 1.68 1.60 2ctkA12 LYS 35 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2ctkA12 LYS 35 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 2ctkA12 GLY 36 H -0.00 -0.24 0.11 -0.55 8.43 7.75 2ctkA12 GLY 36 HA2 -0.01 0.19 0.19 -0.51 4.01 3.87 2ctkA12 GLY 36 HA3 -0.01 0.23 0.76 -0.51 4.01 4.47 2ctkA12 SER 37 H -0.00 -0.12 0.25 -0.55 8.46 8.05 2ctkA12 SER 37 HA -0.01 0.23 0.85 -0.75 4.49 4.80 2ctkA12 SER 37 HB2 -0.01 0.07 0.05 -0.04 3.95 4.01 2ctkA12 SER 37 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97 2ctkA12 GLY 38 H 0.00 -0.00 0.19 -0.55 8.43 8.07 2ctkA12 GLY 38 HA2 0.00 0.03 0.38 -0.51 4.01 3.90 2ctkA12 GLY 38 HA3 0.01 0.27 0.39 -0.51 4.01 4.17 2ctkA12 ILE 39 H -0.00 0.36 -0.03 -0.55 8.25 8.02 2ctkA12 ILE 39 HA 0.02 0.03 0.35 -0.75 4.18 3.82 2ctkA12 ILE 39 HB -0.02 0.03 0.01 -0.04 1.89 1.87 2ctkA12 ILE 39 HG12 -0.02 -0.04 -0.14 -0.04 1.49 1.25 2ctkA12 ILE 39 HG13 -0.02 0.29 -0.27 -0.04 1.21 1.18 2ctkA12 ILE 39 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.74 2ctkA12 ILE 39 HD13 -0.07 -0.02 -0.15 -0.04 0.88 0.60 2ctkA12 ARG 40 H -0.01 0.12 -0.42 -0.55 8.46 7.60 2ctkA12 ARG 40 HA -0.01 -0.00 0.35 -0.75 4.34 3.93 2ctkA12 ARG 40 HB2 -0.01 0.27 0.27 -0.04 1.90 2.39 2ctkA12 ARG 40 HB3 -0.01 0.02 0.17 -0.04 1.80 1.93 2ctkA12 ARG 40 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.62 2ctkA12 ARG 40 HG3 -0.01 -0.07 0.03 -0.04 1.67 1.58 2ctkA12 ARG 40 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 2ctkA12 ARG 40 HD3 -0.01 -0.03 0.09 -0.04 3.22 3.22 2ctkA12 LYS 41 H -0.02 0.72 -0.15 -0.55 8.42 8.42 2ctkA12 LYS 41 HA -0.05 -0.02 0.39 -0.75 4.32 3.88 2ctkA12 LYS 41 HB2 -0.03 -0.03 0.12 -0.04 1.87 1.88 2ctkA12 LYS 41 HB3 -0.02 0.24 0.18 -0.04 1.79 2.14 2ctkA12 LYS 41 HG2 -0.05 0.00 -0.02 -0.04 1.46 1.36 2ctkA12 LYS 41 HG3 -0.11 -0.04 -0.24 -0.04 1.46 1.03 2ctkA12 LYS 41 HD2 -0.07 -0.03 0.07 -0.04 1.69 1.62 2ctkA12 LYS 41 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.61 2ctkA12 LYS 41 HE2 -0.06 -0.00 0.00 -0.04 2.99 2.90 2ctkA12 LYS 41 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 2ctkA12 MET 42 H 0.00 0.42 -0.15 -0.55 8.47 8.19 2ctkA12 MET 42 HA -0.24 0.01 0.51 -0.75 4.52 4.04 2ctkA12 MET 42 HB2 0.14 0.09 0.09 -0.04 2.15 2.43 2ctkA12 MET 42 HB3 0.49 -0.05 0.05 -0.04 2.03 2.48 2ctkA12 MET 42 HG2 0.10 -0.03 0.01 -0.04 2.63 2.67 2ctkA12 MET 42 HG3 0.07 0.12 0.07 -0.04 2.56 2.78 2ctkA12 MET 42 HE3 0.10 -0.01 -0.06 -0.04 2.10 2.08 2ctkA12 MET 43 H 0.03 0.56 -0.07 -0.55 8.47 8.44 2ctkA12 MET 43 HA 0.08 -0.00 0.37 -0.75 4.52 4.21 2ctkA12 MET 43 HB2 0.01 0.04 0.19 -0.04 2.15 2.34 2ctkA12 MET 43 HB3 0.01 0.05 0.09 -0.04 2.03 2.14 2ctkA12 MET 43 HG2 0.04 -0.10 -0.03 -0.04 2.63 2.50 2ctkA12 MET 43 HG3 0.02 -0.01 -0.11 -0.04 2.56 2.42 2ctkA12 MET 43 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 2ctkA12 ASP 44 H -0.03 0.65 -0.12 -0.55 8.40 8.34 2ctkA12 ASP 44 HA -0.02 0.11 0.65 -0.75 4.63 4.61 2ctkA12 ASP 44 HB2 -0.05 0.08 0.10 -0.04 2.71 2.80 2ctkA12 ASP 44 HB3 -0.05 -0.03 -0.02 -0.04 2.70 2.57 2ctkA12 GLU 45 H -0.16 0.62 0.07 -0.55 8.60 8.58 2ctkA12 GLU 45 HA -0.17 0.05 0.51 -0.75 4.29 3.92 2ctkA12 GLU 45 HB2 -0.29 -0.04 0.14 -0.04 2.09 1.86 2ctkA12 GLU 45 HB3 -0.60 0.05 0.26 -0.04 1.99 1.66 2ctkA12 GLU 45 HG2 -1.57 -0.01 -0.17 -0.04 2.34 0.54 2ctkA12 GLU 45 HG3 -0.39 -0.02 -0.07 -0.04 2.34 1.82 2ctkA12 PHE 46 H -0.24 0.62 -0.01 -0.55 8.34 8.15 2ctkA12 PHE 46 HA -0.00 0.11 0.60 -0.75 4.62 4.57 2ctkA12 PHE 46 HB2 -0.00 0.08 0.05 -0.04 3.15 3.24 2ctkA12 PHE 46 HB3 -0.00 -0.02 0.12 -0.04 3.06 3.11 2ctkA12 PHE 46 HD2 -0.00 0.01 -0.05 -0.04 7.28 7.19 2ctkA12 PHE 46 HE2 -0.00 -0.05 -0.00 -0.04 7.38 7.28 2ctkA12 PHE 46 HZ -0.00 -0.05 0.03 -0.04 7.32 7.26 2ctkA12 GLU 47 H 0.01 0.13 -1.04 -0.55 8.60 7.15 2ctkA12 GLU 47 HA 0.02 0.14 0.35 -0.75 4.29 4.04 2ctkA12 GLU 47 HB2 0.05 -0.00 -0.26 -0.04 2.09 1.83 2ctkA12 GLU 47 HB3 0.03 -0.09 0.23 -0.04 1.99 2.12 2ctkA12 GLU 47 HG2 0.00 0.04 0.08 -0.04 2.34 2.43 2ctkA12 GLU 47 HG3 0.01 0.11 -0.09 -0.04 2.34 2.32 2ctkA12 VAL 48 H 0.10 0.05 -0.48 -0.55 8.24 7.37 2ctkA12 VAL 48 HA 0.04 0.17 0.98 -0.75 4.13 4.58 2ctkA12 VAL 48 HB 0.04 0.11 0.04 -0.04 2.12 2.27 2ctkA12 VAL 48 HG13 0.08 -0.02 -0.26 -0.04 0.97 0.72 2ctkA12 VAL 48 HG23 0.11 -0.05 -0.26 -0.04 0.95 0.72 2ctkA12 ASN 49 H 0.03 0.57 0.25 -0.55 8.53 8.84 2ctkA12 ASN 49 HA 0.02 0.14 0.94 -0.75 4.76 5.11 2ctkA12 ASN 49 HB2 0.02 -0.04 0.11 -0.04 2.88 2.93 2ctkA12 ASN 49 HB3 0.01 0.04 -0.02 -0.04 2.79 2.79 2ctkA12 ASN 49 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.93 2ctkA12 ASN 49 HD22 0.00 0.00 -0.05 -0.04 7.74 7.65 2ctkA12 ILE 50 H 0.02 0.14 0.06 -0.55 8.25 7.93 2ctkA12 ILE 50 HA 0.03 0.09 0.63 -0.75 4.18 4.17 2ctkA12 ILE 50 HB -0.01 -0.01 -0.01 -0.04 1.89 1.82 2ctkA12 ILE 50 HG12 0.01 0.01 -0.16 -0.04 1.49 1.31 2ctkA12 ILE 50 HG13 0.04 -0.02 -0.17 -0.04 1.21 1.02 2ctkA12 ILE 50 HG23 -0.03 -0.03 -0.21 -0.04 0.93 0.62 2ctkA12 ILE 50 HD13 0.03 0.01 -0.11 -0.04 0.88 0.77 2ctkA12 HIS 51 H 0.07 0.38 0.21 -0.55 8.41 8.52 2ctkA12 HIS 51 HA -0.03 0.13 0.93 -0.75 4.63 4.90 2ctkA12 HIS 51 HB2 -0.01 0.02 -0.10 -0.04 3.26 3.14 2ctkA12 HIS 51 HB3 -0.01 -0.02 0.28 -0.04 3.20 3.40 2ctkA12 HIS 51 HD2 -0.00 -0.00 -0.06 -0.04 6.97 6.86 2ctkA12 HIS 51 HE1 0.01 -0.05 -0.12 -0.04 7.75 7.56 2ctkA12 VAL 52 H -0.03 0.20 0.07 -0.55 8.24 7.93 2ctkA12 VAL 52 HA -0.03 0.17 0.88 -0.75 4.13 4.40 2ctkA12 VAL 52 HB -0.12 -0.00 0.02 -0.04 2.12 1.97 2ctkA12 VAL 52 HG13 -0.57 0.05 -0.09 -0.04 0.97 0.32 2ctkA12 VAL 52 HG23 -0.25 -0.03 -0.17 -0.04 0.95 0.46 2ctkA12 PRO 53 HA 0.19 0.02 0.46 -0.51 4.44 4.59 2ctkA12 PRO 53 HB2 0.18 0.01 0.02 -0.04 2.28 2.45 2ctkA12 PRO 53 HB3 0.12 0.05 0.11 -0.04 2.02 2.25 2ctkA12 PRO 53 HG2 0.40 0.11 0.06 -0.04 2.03 2.56 2ctkA12 PRO 53 HG3 0.20 -0.02 -0.07 -0.04 2.03 2.10 2ctkA12 PRO 53 HD2 0.11 0.01 0.14 -0.04 3.68 3.90 2ctkA12 PRO 53 HD3 0.10 0.31 0.21 -0.04 3.65 4.24 2ctkA12 ALA 54 H 0.14 0.09 0.19 -0.55 8.40 8.27 2ctkA12 ALA 54 HA 0.17 0.18 0.43 -0.75 4.34 4.37 2ctkA12 ALA 54 HB3 0.08 -0.02 0.15 -0.04 1.41 1.57 2ctkA12 PRO 55 HA -0.36 0.12 0.48 -0.51 4.44 4.17 2ctkA12 PRO 55 HB2 -0.07 0.07 0.02 -0.04 2.28 2.25 2ctkA12 PRO 55 HB3 0.16 0.06 0.13 -0.04 2.02 2.32 2ctkA12 PRO 55 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 2ctkA12 PRO 55 HG3 0.11 0.09 0.09 -0.04 2.03 2.28 2ctkA12 PRO 55 HD2 0.10 0.08 0.26 -0.04 3.68 4.08 2ctkA12 PRO 55 HD3 0.22 0.21 0.21 -0.04 3.65 4.24 2ctkA12 GLU 56 H 0.02 0.10 -0.21 -0.55 8.60 7.96 2ctkA12 GLU 56 HA -0.05 0.17 0.49 -0.75 4.29 4.15 2ctkA12 GLU 56 HB2 -0.01 0.06 0.06 -0.04 2.09 2.16 2ctkA12 GLU 56 HB3 -0.00 0.01 0.06 -0.04 1.99 2.02 2ctkA12 GLU 56 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 2ctkA12 GLU 56 HG3 0.02 -0.01 -0.14 -0.04 2.34 2.17 2ctkA12 LEU 57 H 0.01 0.13 -0.53 -0.55 8.37 7.44 2ctkA12 LEU 57 HA 0.00 0.17 0.60 -0.75 4.35 4.36 2ctkA12 LEU 57 HB2 0.07 0.12 0.03 -0.04 1.64 1.82 2ctkA12 LEU 57 HB3 0.04 0.02 0.00 -0.04 1.64 1.66 2ctkA12 LEU 57 HG 0.05 -0.12 -0.05 -0.04 1.64 1.48 2ctkA12 LEU 57 HD13 0.08 -0.02 0.07 -0.04 0.93 1.03 2ctkA12 LEU 57 HD23 0.03 0.03 -0.04 -0.04 0.89 0.86 2ctkA12 GLN 58 H -0.08 0.12 -0.24 -0.55 8.47 7.72 2ctkA12 GLN 58 HA -0.22 0.01 0.29 -0.75 4.36 3.69 2ctkA12 GLN 58 HB2 -0.06 0.20 0.01 -0.04 2.15 2.26 2ctkA12 GLN 58 HB3 -0.10 -0.07 0.15 -0.04 2.02 1.96 2ctkA12 GLN 58 HG2 -0.17 0.08 -0.02 -0.04 2.40 2.25 2ctkA12 GLN 58 HG3 -0.08 0.06 -0.48 -0.04 2.39 1.84 2ctkA12 GLN 58 HE21 -0.13 -0.02 0.00 -0.04 6.97 6.79 2ctkA12 GLN 58 HE22 -0.07 -0.03 -0.01 -0.04 7.69 7.55 2ctkA12 SER 59 H 0.07 0.14 -0.10 -0.55 8.46 8.02 2ctkA12 SER 59 HA 0.03 0.22 0.92 -0.75 4.49 4.91 2ctkA12 SER 59 HB2 0.05 0.05 -0.12 -0.04 3.95 3.89 2ctkA12 SER 59 HB3 0.11 0.01 0.01 -0.04 3.93 4.02 2ctkA12 ASP 60 H 0.05 0.19 0.13 -0.55 8.40 8.22 2ctkA12 ASP 60 HA 0.07 0.20 0.98 -0.75 4.63 5.12 2ctkA12 ASP 60 HB2 0.03 0.00 0.07 -0.04 2.71 2.77 2ctkA12 ASP 60 HB3 0.02 0.04 0.07 -0.04 2.70 2.80 2ctkA12 ILE 61 H 0.10 0.09 -0.15 -0.55 8.25 7.74 2ctkA12 ILE 61 HA 0.06 0.27 1.08 -0.75 4.18 4.84 2ctkA12 ILE 61 HB 0.02 0.00 0.09 -0.04 1.89 1.96 2ctkA12 ILE 61 HG12 0.03 -0.23 -0.11 -0.04 1.49 1.15 2ctkA12 ILE 61 HG13 0.01 0.05 -0.04 -0.04 1.21 1.19 2ctkA12 ILE 61 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 2ctkA12 ILE 61 HD13 0.02 0.05 -0.17 -0.04 0.88 0.74 2ctkA12 ILE 62 H 0.04 0.66 0.32 -0.55 8.25 8.72 2ctkA12 ILE 62 HA 0.01 0.25 0.92 -0.75 4.18 4.60 2ctkA12 ILE 62 HB -0.01 -0.01 0.07 -0.04 1.89 1.90 2ctkA12 ILE 62 HG12 -0.22 0.01 -0.05 -0.04 1.49 1.19 2ctkA12 ILE 62 HG13 -0.01 -0.01 -0.18 -0.04 1.21 0.98 2ctkA12 ILE 62 HG23 -0.03 0.02 -0.31 -0.04 0.93 0.58 2ctkA12 ILE 62 HD13 -0.22 -0.02 -0.14 -0.04 0.88 0.46 2ctkA12 ALA 63 H 0.00 0.79 0.40 -0.55 8.40 9.04 2ctkA12 ALA 63 HA -0.03 0.39 1.07 -0.75 4.34 5.02 2ctkA12 ALA 63 HB3 -0.12 0.01 0.07 -0.04 1.41 1.33 2ctkA12 ILE 64 H -0.01 0.27 0.13 -0.55 8.25 8.10 2ctkA12 ILE 64 HA 0.02 0.25 1.01 -0.75 4.18 4.71 2ctkA12 ILE 64 HB -0.02 -0.03 -0.02 -0.04 1.89 1.78 2ctkA12 ILE 64 HG12 -0.01 -0.02 -0.29 -0.04 1.49 1.14 2ctkA12 ILE 64 HG13 -0.01 -0.01 -0.33 -0.04 1.21 0.81 2ctkA12 ILE 64 HG23 -0.00 0.01 -0.24 -0.04 0.93 0.65 2ctkA12 ILE 64 HD13 -0.04 0.01 -0.20 -0.04 0.88 0.61 2ctkA12 THR 65 H 0.03 0.70 0.27 -0.55 8.28 8.72 2ctkA12 THR 65 HA 0.01 0.33 0.97 -0.75 4.39 4.95 2ctkA12 THR 65 HB 0.03 -0.01 0.12 -0.04 4.32 4.42 2ctkA12 THR 65 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.03 2ctkA12 GLY 66 H 0.01 0.43 0.28 -0.55 8.43 8.60 2ctkA12 GLY 66 HA2 0.02 0.10 0.38 -0.51 4.01 4.00 2ctkA12 GLY 66 HA3 0.02 0.16 0.48 -0.51 4.01 4.16 2ctkA12 LEU 67 H 0.01 0.27 0.17 -0.55 8.37 8.28 2ctkA12 LEU 67 HA 0.00 0.11 0.45 -0.75 4.35 4.17 2ctkA12 LEU 67 HB2 0.01 -0.04 0.19 -0.04 1.64 1.76 2ctkA12 LEU 67 HB3 0.01 -0.02 0.06 -0.04 1.64 1.65 2ctkA12 LEU 67 HG 0.01 0.03 0.07 -0.04 1.64 1.71 2ctkA12 LEU 67 HD13 0.01 0.03 0.04 -0.04 0.93 0.97 2ctkA12 LEU 67 HD23 0.01 0.04 -0.29 -0.04 0.89 0.61 2ctkA12 ALA 68 H -0.00 0.24 0.17 -0.55 8.40 8.26 2ctkA12 ALA 68 HA -0.01 0.11 0.31 -0.75 4.34 3.99 2ctkA12 ALA 68 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 2ctkA12 ALA 69 H 0.00 -0.03 -0.76 -0.55 8.40 7.07 2ctkA12 ALA 69 HA -0.00 0.12 0.54 -0.75 4.34 4.25 2ctkA12 ALA 69 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 2ctkA12 ASN 70 H 0.01 0.12 0.02 -0.55 8.53 8.13 2ctkA12 ASN 70 HA 0.04 0.08 0.46 -0.75 4.76 4.59 2ctkA12 ASN 70 HB2 0.02 -0.13 0.02 -0.04 2.88 2.75 2ctkA12 ASN 70 HB3 0.07 0.44 0.10 -0.04 2.79 3.35 2ctkA12 ASN 70 HD21 0.03 0.03 0.13 -0.04 7.03 7.18 2ctkA12 ASN 70 HD22 0.02 0.03 0.09 -0.04 7.74 7.84 2ctkA12 LEU 71 H -0.02 0.64 -0.43 -0.55 8.37 8.01 2ctkA12 LEU 71 HA -0.05 0.04 0.24 -0.75 4.35 3.82 2ctkA12 LEU 71 HB2 -0.03 0.10 -0.13 -0.04 1.64 1.54 2ctkA12 LEU 71 HB3 -0.03 -0.04 -0.09 -0.04 1.64 1.43 2ctkA12 LEU 71 HG -0.01 0.04 -0.74 -0.04 1.64 0.89 2ctkA12 LEU 71 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.68 2ctkA12 LEU 71 HD23 -0.01 0.04 -0.25 -0.04 0.89 0.63 2ctkA12 ASP 72 H -0.05 0.29 -0.51 -0.55 8.40 7.59 2ctkA12 ASP 72 HA -0.07 0.07 0.45 -0.75 4.63 4.32 2ctkA12 ASP 72 HB2 -0.03 0.19 0.22 -0.04 2.71 3.05 2ctkA12 ASP 72 HB3 -0.04 -0.01 -0.01 -0.04 2.70 2.60 2ctkA12 ARG 73 H -0.08 0.42 0.02 -0.55 8.46 8.27 2ctkA12 ARG 73 HA -0.13 0.04 0.36 -0.75 4.34 3.86 2ctkA12 ARG 73 HB2 0.13 0.00 0.04 -0.04 1.90 2.03 2ctkA12 ARG 73 HB3 0.03 0.01 0.11 -0.04 1.80 1.90 2ctkA12 ARG 73 HG2 -0.00 0.07 0.19 -0.04 1.67 1.89 2ctkA12 ARG 73 HG3 0.02 0.08 -0.04 -0.04 1.67 1.68 2ctkA12 ARG 73 HD2 0.27 -0.00 -0.02 -0.04 3.22 3.43 2ctkA12 ARG 73 HD3 0.10 -0.03 -0.03 -0.04 3.22 3.22 2ctkA12 ALA 74 H -0.35 0.32 -0.59 -0.55 8.40 7.23 2ctkA12 ALA 74 HA -1.99 0.07 0.53 -0.75 4.34 2.20 2ctkA12 ALA 74 HB3 -0.18 0.01 0.00 -0.04 1.41 1.20 2ctkA12 LYS 75 H -0.21 0.64 -0.10 -0.55 8.42 8.20 2ctkA12 LYS 75 HA -0.10 -0.07 0.34 -0.75 4.32 3.74 2ctkA12 LYS 75 HB2 -0.08 0.08 0.16 -0.04 1.87 1.99 2ctkA12 LYS 75 HB3 -0.09 0.07 0.14 -0.04 1.79 1.87 2ctkA12 LYS 75 HG2 -0.05 -0.07 -0.03 -0.04 1.46 1.27 2ctkA12 LYS 75 HG3 -0.04 -0.07 0.01 -0.04 1.46 1.32 2ctkA12 LYS 75 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 2ctkA12 LYS 75 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 2ctkA12 LYS 75 HE2 -0.02 -0.07 0.04 -0.04 2.99 2.90 2ctkA12 LYS 75 HE3 -0.02 0.14 0.07 -0.04 2.99 3.14 2ctkA12 ALA 76 H -0.20 0.51 -0.49 -0.55 8.40 7.67 2ctkA12 ALA 76 HA -0.06 -0.00 0.38 -0.75 4.34 3.90 2ctkA12 ALA 76 HB3 -0.08 0.07 0.02 -0.04 1.41 1.38 2ctkA12 GLY 77 H -0.25 0.37 -0.29 -0.55 8.43 7.71 2ctkA12 GLY 77 HA2 0.03 0.03 0.38 -0.51 4.01 3.95 2ctkA12 GLY 77 HA3 0.05 0.08 0.30 -0.51 4.01 3.94 2ctkA12 LEU 78 H -0.06 0.44 -0.13 -0.55 8.37 8.07 2ctkA12 LEU 78 HA 0.02 0.02 0.33 -0.75 4.35 3.96 2ctkA12 LEU 78 HB2 -0.02 0.06 0.04 -0.04 1.64 1.67 2ctkA12 LEU 78 HB3 -0.03 0.05 0.06 -0.04 1.64 1.68 2ctkA12 LEU 78 HG 0.00 -0.01 -0.18 -0.04 1.64 1.42 2ctkA12 LEU 78 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 2ctkA12 LEU 78 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.69 2ctkA12 LEU 79 H -0.03 0.54 -0.09 -0.55 8.37 8.25 2ctkA12 LEU 79 HA 0.00 0.02 0.38 -0.75 4.35 4.00 2ctkA12 LEU 79 HB2 -0.02 0.12 0.17 -0.04 1.64 1.87 2ctkA12 LEU 79 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.58 2ctkA12 LEU 79 HG -0.03 0.13 0.13 -0.04 1.64 1.83 2ctkA12 LEU 79 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.83 2ctkA12 LEU 79 HD23 -0.00 -0.02 0.07 -0.04 0.89 0.89 2ctkA12 GLU 80 H -0.01 0.58 -0.19 -0.55 8.60 8.44 2ctkA12 GLU 80 HA 0.01 -0.02 0.41 -0.75 4.29 3.93 2ctkA12 GLU 80 HB2 0.01 0.21 0.16 -0.04 2.09 2.43 2ctkA12 GLU 80 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 2ctkA12 GLU 80 HG2 0.00 -0.07 0.05 -0.04 2.34 2.29 2ctkA12 GLU 80 HG3 -0.00 0.08 0.08 -0.04 2.34 2.46 2ctkA12 ARG 81 H 0.02 0.45 -0.46 -0.55 8.46 7.91 2ctkA12 ARG 81 HA 0.02 -0.00 0.50 -0.75 4.34 4.11 2ctkA12 ARG 81 HB2 0.03 0.21 0.14 -0.04 1.90 2.25 2ctkA12 ARG 81 HB3 0.03 0.02 0.12 -0.04 1.80 1.93 2ctkA12 ARG 81 HG2 0.04 -0.04 -0.04 -0.04 1.67 1.59 2ctkA12 ARG 81 HG3 0.04 -0.09 0.02 -0.04 1.67 1.59 2ctkA12 ARG 81 HD2 0.03 0.01 0.01 -0.04 3.22 3.24 2ctkA12 ARG 81 HD3 0.04 0.00 -0.04 -0.04 3.22 3.19 2ctkA12 VAL 82 H 0.02 0.64 -0.00 -0.55 8.24 8.35 2ctkA12 VAL 82 HA 0.04 -0.03 0.48 -0.75 4.13 3.87 2ctkA12 VAL 82 HB 0.02 0.17 0.20 -0.04 2.12 2.47 2ctkA12 VAL 82 HG13 0.03 -0.04 -0.00 -0.04 0.97 0.92 2ctkA12 VAL 82 HG23 0.04 -0.02 0.00 -0.04 0.95 0.94 2ctkA12 LYS 83 H 0.02 0.55 -0.04 -0.55 8.42 8.39 2ctkA12 LYS 83 HA 0.01 0.02 0.38 -0.75 4.32 3.97 2ctkA12 LYS 83 HB2 0.01 0.09 0.14 -0.04 1.87 2.07 2ctkA12 LYS 83 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 2ctkA12 LYS 83 HG2 0.01 -0.03 0.04 -0.04 1.46 1.43 2ctkA12 LYS 83 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 2ctkA12 LYS 83 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 2ctkA12 LYS 83 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 2ctkA12 LYS 83 HE2 0.00 -0.03 -0.09 -0.04 2.99 2.82 2ctkA12 LYS 83 HE3 0.00 0.15 -0.36 -0.04 2.99 2.74 2ctkA12 GLU 84 H 0.01 0.38 -0.37 -0.55 8.60 8.08 2ctkA12 GLU 84 HA 0.00 0.07 0.54 -0.75 4.29 4.15 2ctkA12 GLU 84 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 2ctkA12 GLU 84 HB3 0.01 0.07 0.19 -0.04 1.99 2.22 2ctkA12 GLU 84 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 2ctkA12 GLU 84 HG3 0.00 -0.05 -0.21 -0.04 2.34 2.04 2ctkA12 LEU 85 H 0.02 0.74 0.06 -0.55 8.37 8.64 2ctkA12 LEU 85 HA -0.00 -0.00 0.42 -0.75 4.35 4.01 2ctkA12 LEU 85 HB2 0.05 0.06 0.26 -0.04 1.64 1.97 2ctkA12 LEU 85 HB3 0.06 -0.08 0.02 -0.04 1.64 1.60 2ctkA12 LEU 85 HG 0.03 0.09 0.15 -0.04 1.64 1.87 2ctkA12 LEU 85 HD13 0.07 -0.03 -0.15 -0.04 0.93 0.78 2ctkA12 LEU 85 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2ctkA12 GLN 86 H 0.03 0.70 -0.05 -0.55 8.47 8.60 2ctkA12 GLN 86 HA 0.04 -0.04 0.34 -0.75 4.36 3.94 2ctkA12 GLN 86 HB2 0.02 -0.07 0.04 -0.04 2.15 2.09 2ctkA12 GLN 86 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 2ctkA12 GLN 86 HG2 0.02 0.19 0.10 -0.04 2.40 2.67 2ctkA12 GLN 86 HG3 0.01 0.00 -0.26 -0.04 2.39 2.10 2ctkA12 GLN 86 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 2ctkA12 GLN 86 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 2ctkA12 ALA 87 H 0.01 0.32 -0.63 -0.55 8.40 7.55 2ctkA12 ALA 87 HA -0.01 -0.02 0.41 -0.75 4.34 3.97 2ctkA12 ALA 87 HB3 -0.01 0.06 0.15 -0.04 1.41 1.57 2ctkA12 GLU 88 H -0.01 0.56 -0.41 -0.55 8.60 8.19 2ctkA12 GLU 88 HA -0.02 0.10 0.74 -0.75 4.29 4.35 2ctkA12 GLU 88 HB2 -0.04 0.01 0.29 -0.04 2.09 2.31 2ctkA12 GLU 88 HB3 -0.04 -0.04 0.06 -0.04 1.99 1.93 2ctkA12 GLU 88 HG2 -0.02 0.26 0.05 -0.04 2.34 2.59 2ctkA12 GLU 88 HG3 -0.03 -0.05 0.02 -0.04 2.34 2.24 2ctkA12 GLN 89 H -0.04 0.42 0.18 -0.55 8.47 8.48 2ctkA12 GLN 89 HA -0.05 0.02 0.34 -0.75 4.36 3.92 2ctkA12 GLN 89 HB2 0.02 0.00 0.07 -0.04 2.15 2.20 2ctkA12 GLN 89 HB3 -0.06 -0.00 0.12 -0.04 2.02 2.03 2ctkA12 GLN 89 HG2 0.03 0.04 -0.05 -0.04 2.40 2.38 2ctkA12 GLN 89 HG3 0.02 0.11 -0.11 -0.04 2.39 2.37 2ctkA12 GLN 89 HE21 0.08 -0.03 -0.07 -0.04 6.97 6.91 2ctkA12 GLN 89 HE22 0.10 -0.07 -0.11 -0.04 7.69 7.57 2ctkA12 GLU 90 H -0.01 0.25 -0.81 -0.55 8.60 7.48 2ctkA12 GLU 90 HA -0.00 0.09 0.73 -0.75 4.29 4.35 2ctkA12 GLU 90 HB2 0.01 0.07 0.08 -0.04 2.09 2.20 2ctkA12 GLU 90 HB3 -0.01 0.05 0.04 -0.04 1.99 2.03 2ctkA12 GLU 90 HG2 -0.01 -0.04 -0.07 -0.04 2.34 2.17 2ctkA12 GLU 90 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.32 2ctkA12 ASP 91 H -0.02 0.26 -0.22 -0.55 8.40 7.88 2ctkA12 ASP 91 HA -0.04 -0.08 0.43 -0.75 4.63 4.20 2ctkA12 ASP 91 HB2 -0.03 0.06 0.31 -0.04 2.71 3.01 2ctkA12 ASP 91 HB3 -0.02 0.07 0.47 -0.04 2.70 3.17 2ctkA12 ARG 92 H -0.02 0.46 -0.36 -0.55 8.46 7.99 2ctkA12 ARG 92 HA -0.02 0.02 0.39 -0.75 4.34 3.98 2ctkA12 ARG 92 HB2 -0.02 -0.01 -0.01 -0.04 1.90 1.82 2ctkA12 ARG 92 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.72 2ctkA12 ARG 92 HG2 -0.02 0.09 -0.10 -0.04 1.67 1.59 2ctkA12 ARG 92 HG3 -0.01 0.08 -0.10 -0.04 1.67 1.60 2ctkA12 ARG 92 HD2 -0.02 0.03 0.02 -0.04 3.22 3.22 2ctkA12 ARG 92 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.08 2ctkA12 ALA 93 H -0.02 0.28 -0.36 -0.55 8.40 7.76 2ctkA12 ALA 93 HA -0.01 0.05 0.52 -0.75 4.34 4.14 2ctkA12 ALA 93 HB3 -0.00 -0.01 0.13 -0.04 1.41 1.48 2ctkA12 LEU 94 H -0.03 0.61 0.03 -0.55 8.37 8.43 2ctkA12 LEU 94 HA -0.04 0.03 0.41 -0.75 4.35 4.00 2ctkA12 LEU 94 HB2 -0.04 0.00 0.06 -0.04 1.64 1.62 2ctkA12 LEU 94 HB3 -0.07 -0.01 0.17 -0.04 1.64 1.70 2ctkA12 LEU 94 HG -0.14 -0.19 -0.11 -0.04 1.64 1.16 2ctkA12 LEU 94 HD13 -0.06 0.01 0.02 -0.04 0.93 0.86 2ctkA12 LEU 94 HD23 -0.09 0.01 0.01 -0.04 0.89 0.77 2ctkA12 ARG 95 H -0.06 0.51 0.04 -0.55 8.46 8.40 2ctkA12 ARG 95 HA -0.07 -0.02 0.30 -0.75 4.34 3.79 2ctkA12 ARG 95 HB2 -0.02 -0.12 0.19 -0.04 1.90 1.91 2ctkA12 ARG 95 HB3 -0.03 0.13 -0.01 -0.04 1.80 1.84 2ctkA12 ARG 95 HG2 -0.03 0.19 -1.06 -0.04 1.67 0.73 2ctkA12 ARG 95 HG3 -0.02 -0.07 -0.03 -0.04 1.67 1.50 2ctkA12 ARG 95 HD2 -0.01 -0.12 0.02 -0.04 3.22 3.08 2ctkA12 ARG 95 HD3 -0.01 0.18 -0.01 -0.04 3.22 3.34 2ctkA12 SER 96 H -0.20 0.00 -0.57 -0.55 8.46 7.15 2ctkA12 SER 96 HA -0.22 0.14 0.51 -0.75 4.49 4.16 2ctkA12 SER 96 HB2 -0.85 0.01 0.04 -0.04 3.95 3.10 2ctkA12 SER 96 HB3 -0.25 0.06 0.03 -0.04 3.93 3.73 2ctkA12 PHE 97 H -0.00 0.43 0.30 -0.55 8.34 8.52 2ctkA12 PHE 97 HA 0.00 0.05 0.27 -0.75 4.62 4.19 2ctkA12 PHE 97 HB2 0.00 -0.02 0.18 -0.04 3.15 3.27 2ctkA12 PHE 97 HB3 0.00 -0.00 0.07 -0.04 3.06 3.09 2ctkA12 PHE 97 HD2 0.00 -0.03 -0.06 -0.04 7.28 7.16 2ctkA12 PHE 97 HE2 0.00 -0.03 -0.05 -0.04 7.38 7.26 2ctkA12 PHE 97 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.20 2ctkA12 LYS 98 H -0.10 0.04 -0.79 -0.55 8.42 7.01 2ctkA12 LYS 98 HA -0.05 0.07 0.45 -0.75 4.32 4.04 2ctkA12 LYS 98 HB2 -0.12 -0.03 -0.06 -0.04 1.87 1.62 2ctkA12 LYS 98 HB3 -0.04 0.01 0.07 -0.04 1.79 1.78 2ctkA12 LYS 98 HG2 -0.04 0.01 0.01 -0.04 1.46 1.40 2ctkA12 LYS 98 HG3 -0.03 -0.10 -0.00 -0.04 1.46 1.28 2ctkA12 LYS 98 HD2 -0.10 0.08 0.01 -0.04 1.69 1.63 2ctkA12 LYS 98 HD3 -0.10 -0.03 0.01 -0.04 1.68 1.52 2ctkA12 LYS 98 HE2 -0.03 -0.04 0.03 -0.04 2.99 2.91 2ctkA12 LYS 98 HE3 -0.05 0.02 0.01 -0.04 2.99 2.93 2ctkA12 SER 99 H 0.05 0.21 0.15 -0.55 8.46 8.32 2ctkA12 SER 99 HA 0.03 0.19 0.77 -0.75 4.49 4.73 2ctkA12 SER 99 HB2 0.07 0.07 -0.01 -0.04 3.95 4.04 2ctkA12 SER 99 HB3 0.05 -0.01 0.09 -0.04 3.93 4.03 2ctkA12 GLY 100 H 0.00 0.09 -0.46 -0.55 8.43 7.52 2ctkA12 GLY 100 HA2 -0.00 0.02 0.32 -0.51 4.01 3.84 2ctkA12 GLY 100 HA3 0.00 0.05 0.33 -0.51 4.01 3.89 2ctkA12 PRO 101 HA 0.02 0.13 0.38 -0.51 4.44 4.45 2ctkA12 PRO 101 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 2ctkA12 PRO 101 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 2ctkA12 PRO 101 HG2 -0.00 0.05 0.02 -0.04 2.03 2.05 2ctkA12 PRO 101 HG3 -0.00 0.04 0.03 -0.04 2.03 2.06 2ctkA12 PRO 101 HD2 -0.01 0.11 0.16 -0.04 3.68 3.90 2ctkA12 PRO 101 HD3 0.00 -0.03 0.01 -0.04 3.65 3.59 2ctkA12 SER 102 H 0.00 0.15 -0.23 -0.55 8.46 7.83 2ctkA12 SER 102 HA 0.00 0.14 0.51 -0.75 4.49 4.39 2ctkA12 SER 102 HB2 0.00 0.02 0.08 -0.04 3.95 4.00 2ctkA12 SER 102 HB3 0.00 0.10 -0.21 -0.04 3.93 3.79 2ctkA12 SER 103 H 0.00 0.17 0.12 -0.55 8.46 8.21 2ctkA12 SER 103 HA -0.00 0.14 0.85 -0.75 4.49 4.73 2ctkA12 SER 103 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 2ctkA12 SER 103 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 2ctkA12 GLY 104 H -0.00 0.11 0.05 -0.55 8.43 8.04 2ctkA12 GLY 104 HA2 -0.00 0.27 0.74 -0.51 4.01 4.50 2ctkA12 GLY 104 HA3 -0.00 0.07 0.13 -0.51 4.01 3.69