============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 21 0.900 -4.133 -1.896 -3.670 -99.200 -91.000 TYR 22 0.840 -0.157 -3.703 1.247 -99.200 -91.000 TYR 37 0.840 -13.941 1.066 0.893 -99.200 -91.000 HIS 43 0.900 -10.771 5.563 2.981 -99.200 -91.000 HIS 49 0.900 -12.930 9.767 3.183 -99.200 -91.000 PHE 54 1.000 1.078 4.565 10.854 -99.200 -91.000 HIS 69 0.900 -7.114 -7.498 19.209 -99.200 -91.000 PHE 81 1.000 -7.902 -12.625 9.984 -99.200 -91.000 TYR 84 0.840 7.041 -11.206 7.079 -99.200 -91.000 TYR 85 0.840 -0.003 -8.487 14.346 -99.200 -91.000 HIS 90 0.900 -2.247 -0.787 14.491 -99.200 -91.000 PHE 92 1.000 -3.393 -7.511 10.312 -99.200 -91.000 TYR 99 0.840 13.168 -3.566 4.359 -99.200 -91.000 HIS 100 0.900 7.634 -1.526 10.590 -99.200 -91.000 PHE 115 1.000 14.647 -3.208 -2.537 -99.200 -91.000 PHE 116 1.000 20.443 2.232 -0.024 -99.200 -91.000 HIS 117 0.900 15.750 4.729 6.390 -99.200 -91.000 HIS 133 0.900 20.795 8.056 -2.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dktA12 GLY 1 HA2 0.00 -0.06 0.15 -0.51 4.01 3.59 2dktA12 GLY 1 HA3 0.00 -0.04 0.17 -0.51 4.01 3.63 2dktA12 SER 2 H 0.00 0.07 0.10 -0.55 8.46 8.09 2dktA12 SER 2 HA 0.00 -0.00 0.31 -0.75 4.49 4.05 2dktA12 SER 2 HB2 0.00 -0.07 -0.12 -0.04 3.95 3.72 2dktA12 SER 2 HB3 0.00 0.29 0.20 -0.04 3.93 4.38 2dktA12 SER 3 H 0.00 -0.01 -0.06 -0.55 8.46 7.85 2dktA12 SER 3 HA 0.00 0.19 0.74 -0.75 4.49 4.67 2dktA12 SER 3 HB2 0.00 -0.06 0.05 -0.04 3.95 3.91 2dktA12 SER 3 HB3 0.00 -0.02 -0.05 -0.04 3.93 3.83 2dktA12 GLY 4 H 0.00 0.18 0.10 -0.55 8.43 8.16 2dktA12 GLY 4 HA2 0.00 -0.03 0.37 -0.51 4.01 3.84 2dktA12 GLY 4 HA3 0.00 0.14 0.55 -0.51 4.01 4.19 2dktA12 SER 5 H 0.00 0.23 0.20 -0.55 8.46 8.35 2dktA12 SER 5 HA 0.00 0.16 0.65 -0.75 4.49 4.55 2dktA12 SER 5 HB2 0.00 -0.02 -0.06 -0.04 3.95 3.83 2dktA12 SER 5 HB3 0.00 0.00 0.15 -0.04 3.93 4.04 2dktA12 SER 6 H 0.00 0.23 0.20 -0.55 8.46 8.34 2dktA12 SER 6 HA 0.00 0.18 0.93 -0.75 4.49 4.85 2dktA12 SER 6 HB2 0.00 0.02 -0.10 -0.04 3.95 3.84 2dktA12 SER 6 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2dktA12 GLY 7 H 0.00 0.28 0.22 -0.55 8.43 8.39 2dktA12 GLY 7 HA2 0.00 0.10 0.41 -0.51 4.01 4.02 2dktA12 GLY 7 HA3 0.00 0.03 0.37 -0.51 4.01 3.90 2dktA12 GLY 8 H 0.01 0.11 0.05 -0.55 8.43 8.06 2dktA12 GLY 8 HA2 0.01 -0.03 0.40 -0.51 4.01 3.88 2dktA12 GLY 8 HA3 0.01 0.21 0.79 -0.51 4.01 4.51 2dktA12 VAL 9 H 0.01 0.14 0.18 -0.55 8.24 8.02 2dktA12 VAL 9 HA 0.01 0.19 0.93 -0.75 4.13 4.51 2dktA12 VAL 9 HB 0.01 0.04 0.06 -0.04 2.12 2.18 2dktA12 VAL 9 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 2dktA12 VAL 9 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 2dktA12 ARG 10 H 0.01 0.24 0.20 -0.55 8.46 8.35 2dktA12 ARG 10 HA 0.00 0.16 0.80 -0.75 4.34 4.54 2dktA12 ARG 10 HB2 0.00 -0.01 -0.02 -0.04 1.90 1.83 2dktA12 ARG 10 HB3 0.00 0.08 -0.09 -0.04 1.80 1.76 2dktA12 ARG 10 HG2 0.00 0.03 -0.08 -0.04 1.67 1.58 2dktA12 ARG 10 HG3 0.00 -0.07 0.04 -0.04 1.67 1.60 2dktA12 ARG 10 HD2 0.00 0.01 -0.14 -0.04 3.22 3.05 2dktA12 ARG 10 HD3 0.00 -0.00 -0.06 -0.04 3.22 3.12 2dktA12 ASN 11 H 0.00 0.29 0.18 -0.55 8.53 8.45 2dktA12 ASN 11 HA -0.00 0.02 0.45 -0.75 4.76 4.47 2dktA12 ASN 11 HB2 -0.00 0.02 0.12 -0.04 2.88 2.97 2dktA12 ASN 11 HB3 0.00 0.18 0.07 -0.04 2.79 3.00 2dktA12 ASN 11 HD21 0.01 0.02 -0.13 -0.04 7.03 6.88 2dktA12 ASN 11 HD22 0.01 -0.00 -0.11 -0.04 7.74 7.59 2dktA12 LEU 12 H -0.00 0.09 0.14 -0.55 8.37 8.05 2dktA12 LEU 12 HA -0.01 0.12 0.61 -0.75 4.35 4.32 2dktA12 LEU 12 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.68 2dktA12 LEU 12 HB3 -0.01 0.07 0.16 -0.04 1.64 1.83 2dktA12 LEU 12 HG -0.00 -0.05 -0.01 -0.04 1.64 1.53 2dktA12 LEU 12 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 2dktA12 LEU 12 HD23 -0.00 0.00 0.05 -0.04 0.89 0.90 2dktA12 ALA 13 H -0.01 0.12 0.19 -0.55 8.40 8.15 2dktA12 ALA 13 HA -0.02 0.21 0.92 -0.75 4.34 4.69 2dktA12 ALA 13 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 2dktA12 GLN 14 H -0.02 0.23 0.18 -0.55 8.47 8.31 2dktA12 GLN 14 HA -0.01 0.17 0.79 -0.75 4.36 4.56 2dktA12 GLN 14 HB2 -0.01 -0.03 -0.06 -0.04 2.15 2.01 2dktA12 GLN 14 HB3 -0.00 0.03 -0.09 -0.04 2.02 1.92 2dktA12 GLN 14 HG2 -0.00 0.03 0.04 -0.04 2.40 2.42 2dktA12 GLN 14 HG3 -0.01 0.02 -0.41 -0.04 2.39 1.96 2dktA12 GLN 14 HE21 -0.00 0.01 -0.08 -0.04 6.97 6.86 2dktA12 GLN 14 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.59 2dktA12 GLY 15 H -0.00 0.17 0.11 -0.55 8.43 8.16 2dktA12 GLY 15 HA2 -0.00 0.14 0.81 -0.51 4.01 4.44 2dktA12 GLY 15 HA3 0.01 0.12 0.41 -0.51 4.01 4.03 2dktA12 PRO 16 HA 0.02 0.09 0.37 -0.51 4.44 4.40 2dktA12 PRO 16 HB2 0.04 -0.12 0.01 -0.04 2.28 2.17 2dktA12 PRO 16 HB3 0.02 0.05 0.06 -0.04 2.02 2.12 2dktA12 PRO 16 HG2 0.03 -0.00 -0.02 -0.04 2.03 2.00 2dktA12 PRO 16 HG3 0.02 -0.01 0.06 -0.04 2.03 2.06 2dktA12 PRO 16 HD2 0.00 0.06 0.26 -0.04 3.68 3.97 2dktA12 PRO 16 HD3 -0.00 0.39 0.22 -0.04 3.65 4.22 2dktA12 ARG 17 H 0.03 0.15 0.06 -0.55 8.46 8.14 2dktA12 ARG 17 HA 0.05 0.18 0.85 -0.75 4.34 4.66 2dktA12 ARG 17 HB2 0.02 0.01 0.13 -0.04 1.90 2.02 2dktA12 ARG 17 HB3 0.03 -0.02 0.15 -0.04 1.80 1.91 2dktA12 ARG 17 HG2 0.02 -0.02 -0.04 -0.04 1.67 1.58 2dktA12 ARG 17 HG3 0.02 0.17 -0.35 -0.04 1.67 1.47 2dktA12 ARG 17 HD2 0.01 0.25 -0.05 -0.04 3.22 3.39 2dktA12 ARG 17 HD3 0.02 -0.17 -0.01 -0.04 3.22 3.01 2dktA12 GLY 18 H 0.06 -0.01 -0.10 -0.55 8.43 7.83 2dktA12 GLY 18 HA2 0.09 -0.06 0.59 -0.51 4.01 4.12 2dktA12 GLY 18 HA3 0.07 0.11 0.92 -0.51 4.01 4.60 2dktA12 CYS 19 H 0.10 0.10 0.27 -0.55 8.50 8.42 2dktA12 CYS 19 HA -0.01 0.21 0.74 -0.75 4.58 4.76 2dktA12 CYS 19 HB2 -0.08 -0.03 0.16 -0.04 2.97 2.98 2dktA12 CYS 19 HB3 0.07 0.04 0.11 -0.04 2.97 3.15 2dktA12 GLU 20 H -0.16 0.16 0.14 -0.55 8.60 8.19 2dktA12 GLU 20 HA -0.10 0.12 0.26 -0.75 4.29 3.81 2dktA12 GLU 20 HB2 -0.34 -0.04 0.04 -0.04 2.09 1.70 2dktA12 GLU 20 HB3 -0.16 0.06 0.04 -0.04 1.99 1.89 2dktA12 GLU 20 HG2 -0.11 -0.05 0.12 -0.04 2.34 2.25 2dktA12 GLU 20 HG3 -0.13 0.03 0.05 -0.04 2.34 2.24 2dktA12 HIS 21 H -0.40 -0.11 -0.54 -0.55 8.41 6.81 2dktA12 HIS 21 HA -0.36 0.10 0.38 -0.75 4.63 4.00 2dktA12 HIS 21 HB2 -0.03 -0.10 0.06 -0.04 3.26 3.15 2dktA12 HIS 21 HB3 -0.37 0.02 0.00 -0.04 3.20 2.81 2dktA12 HIS 21 HD2 -0.12 0.08 -0.04 -0.04 6.97 6.85 2dktA12 HIS 21 HE1 0.00 0.06 -0.10 -0.04 7.75 7.66 2dktA12 TYR 22 H 0.09 0.12 -0.02 -0.55 8.29 7.93 2dktA12 TYR 22 HA 0.04 0.15 0.64 -0.75 4.56 4.63 2dktA12 TYR 22 HB2 0.07 -0.06 -0.04 -0.04 3.06 2.99 2dktA12 TYR 22 HB3 0.05 0.05 0.04 -0.04 2.98 3.07 2dktA12 TYR 22 HD2 0.03 -0.09 -0.06 -0.04 7.15 6.99 2dktA12 TYR 22 HE2 -0.05 -0.07 -0.05 -0.04 6.85 6.64 2dktA12 ASP 23 H 0.18 0.05 0.17 -0.55 8.40 8.25 2dktA12 ASP 23 HA 0.10 0.19 0.87 -0.75 4.63 5.03 2dktA12 ASP 23 HB2 0.09 -0.32 0.29 -0.04 2.71 2.73 2dktA12 ASP 23 HB3 0.07 0.08 0.08 -0.04 2.70 2.89 2dktA12 ARG 24 H 0.13 0.15 0.17 -0.55 8.46 8.36 2dktA12 ARG 24 HA 0.17 0.37 0.84 -0.75 4.34 4.96 2dktA12 ARG 24 HB2 0.15 -0.04 0.11 -0.04 1.90 2.07 2dktA12 ARG 24 HB3 0.23 0.39 0.13 -0.04 1.80 2.51 2dktA12 ARG 24 HG2 0.19 -0.08 -0.15 -0.04 1.67 1.59 2dktA12 ARG 24 HG3 0.14 -0.17 0.10 -0.04 1.67 1.70 2dktA12 ARG 24 HD2 0.13 -0.15 0.05 -0.04 3.22 3.21 2dktA12 ARG 24 HD3 0.11 0.28 0.16 -0.04 3.22 3.73 2dktA12 ALA 25 H 0.24 0.28 0.09 -0.55 8.40 8.47 2dktA12 ALA 25 HA 0.12 0.22 0.80 -0.75 4.34 4.72 2dktA12 ALA 25 HB3 0.14 0.01 0.03 -0.04 1.41 1.56 2dktA12 CYS 26 H 0.06 0.23 -0.38 -0.55 8.50 7.86 2dktA12 CYS 26 HA -0.10 0.05 0.71 -0.75 4.58 4.49 2dktA12 CYS 26 HB2 -0.62 0.12 -0.17 -0.04 2.97 2.26 2dktA12 CYS 26 HB3 -1.39 -0.08 -0.26 -0.04 2.97 1.20 2dktA12 LEU 27 H -0.07 0.35 0.10 -0.55 8.37 8.20 2dktA12 LEU 27 HA 0.01 0.28 0.71 -0.75 4.35 4.60 2dktA12 LEU 27 HB2 -0.03 -0.00 -0.05 -0.04 1.64 1.52 2dktA12 LEU 27 HB3 -0.01 -0.01 -0.28 -0.04 1.64 1.30 2dktA12 LEU 27 HG 0.03 -0.09 -0.82 -0.04 1.64 0.72 2dktA12 LEU 27 HD13 0.02 -0.01 -0.26 -0.04 0.93 0.64 2dktA12 LEU 27 HD23 -0.04 0.03 -0.22 -0.04 0.89 0.62 2dktA12 LEU 28 H 0.03 0.36 0.17 -0.55 8.37 8.38 2dktA12 LEU 28 HA -0.02 0.12 0.83 -0.75 4.35 4.52 2dktA12 LEU 28 HB2 -0.02 0.10 0.03 -0.04 1.64 1.72 2dktA12 LEU 28 HB3 0.01 0.04 0.07 -0.04 1.64 1.72 2dktA12 LEU 28 HG 0.04 0.05 0.08 -0.04 1.64 1.76 2dktA12 LEU 28 HD13 -0.03 0.05 -0.26 -0.04 0.93 0.65 2dktA12 LEU 28 HD23 -0.03 -0.05 -0.02 -0.04 0.89 0.76 2dktA12 LYS 29 H -0.02 0.28 0.12 -0.55 8.42 8.24 2dktA12 LYS 29 HA 0.01 0.09 0.36 -0.75 4.32 4.03 2dktA12 LYS 29 HB2 -0.02 0.01 -0.04 -0.04 1.87 1.78 2dktA12 LYS 29 HB3 -0.02 -0.05 -0.04 -0.04 1.79 1.64 2dktA12 LYS 29 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.26 2dktA12 LYS 29 HG3 0.01 -0.08 -0.13 -0.04 1.46 1.22 2dktA12 LYS 29 HD2 -0.00 -0.01 -0.18 -0.04 1.69 1.46 2dktA12 LYS 29 HD3 -0.01 -0.01 -0.12 -0.04 1.68 1.50 2dktA12 LYS 29 HE2 0.01 -0.03 -0.17 -0.04 2.99 2.76 2dktA12 LYS 29 HE3 0.02 0.00 -0.47 -0.04 2.99 2.50 2dktA12 ALA 30 H 0.04 0.41 0.17 -0.55 8.40 8.47 2dktA12 ALA 30 HA -0.04 0.26 1.00 -0.75 4.34 4.81 2dktA12 ALA 30 HB3 0.03 -0.05 0.11 -0.04 1.41 1.46 2dktA12 PRO 31 HA 0.01 0.12 0.38 -0.51 4.44 4.44 2dktA12 PRO 31 HB2 0.01 0.07 0.08 -0.04 2.28 2.39 2dktA12 PRO 31 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 2dktA12 PRO 31 HG2 -0.01 0.01 0.00 -0.04 2.03 2.00 2dktA12 PRO 31 HG3 -0.01 0.03 -0.00 -0.04 2.03 2.01 2dktA12 PRO 31 HD2 -0.04 0.11 0.28 -0.04 3.68 3.98 2dktA12 PRO 31 HD3 -0.02 0.25 -0.03 -0.04 3.65 3.81 2dktA12 CYS 32 H 0.02 -0.08 -0.83 -0.55 8.50 7.07 2dktA12 CYS 32 HA 0.03 0.23 0.76 -0.75 4.58 4.84 2dktA12 CYS 32 HB2 0.14 0.07 -0.03 -0.04 2.97 3.11 2dktA12 CYS 32 HB3 0.07 0.00 0.04 -0.04 2.97 3.03 2dktA12 CYS 33 H 0.14 -0.01 0.03 -0.55 8.50 8.11 2dktA12 CYS 33 HA 0.06 0.27 0.81 -0.75 4.58 4.97 2dktA12 CYS 33 HB2 0.18 0.05 0.10 -0.04 2.97 3.27 2dktA12 CYS 33 HB3 0.25 0.04 -0.09 -0.04 2.97 3.13 2dktA12 ASP 34 H 0.07 0.23 0.15 -0.55 8.40 8.30 2dktA12 ASP 34 HA 0.04 0.02 0.33 -0.75 4.63 4.27 2dktA12 ASP 34 HB2 0.03 -0.02 -0.11 -0.04 2.71 2.56 2dktA12 ASP 34 HB3 0.04 0.23 -0.03 -0.04 2.70 2.91 2dktA12 LYS 35 H 0.13 -0.02 -0.08 -0.55 8.42 7.89 2dktA12 LYS 35 HA 0.06 0.26 0.88 -0.75 4.32 4.76 2dktA12 LYS 35 HB2 0.36 -0.10 -0.07 -0.04 1.87 2.02 2dktA12 LYS 35 HB3 0.25 0.02 -0.00 -0.04 1.79 2.02 2dktA12 LYS 35 HG2 0.09 0.07 -0.07 -0.04 1.46 1.51 2dktA12 LYS 35 HG3 0.17 0.12 -0.23 -0.04 1.46 1.48 2dktA12 LYS 35 HD2 0.17 0.02 -0.02 -0.04 1.69 1.81 2dktA12 LYS 35 HD3 0.38 -0.02 -0.05 -0.04 1.68 1.95 2dktA12 LYS 35 HE2 0.17 0.03 0.00 -0.04 2.99 3.16 2dktA12 LYS 35 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 2dktA12 LEU 36 H -0.09 0.24 0.11 -0.55 8.37 8.08 2dktA12 LEU 36 HA 0.06 0.29 0.85 -0.75 4.35 4.81 2dktA12 LEU 36 HB2 -0.07 0.00 -0.01 -0.04 1.64 1.52 2dktA12 LEU 36 HB3 -0.05 -0.01 -0.22 -0.04 1.64 1.32 2dktA12 LEU 36 HG -0.00 -0.03 -0.43 -0.04 1.64 1.14 2dktA12 LEU 36 HD13 -0.03 0.01 -0.16 -0.04 0.93 0.71 2dktA12 LEU 36 HD23 -0.01 0.06 -0.61 -0.04 0.89 0.28 2dktA12 TYR 37 H 0.16 0.47 0.08 -0.55 8.29 8.44 2dktA12 TYR 37 HA 0.04 0.16 0.78 -0.75 4.56 4.79 2dktA12 TYR 37 HB2 0.08 0.06 -0.05 -0.04 3.06 3.11 2dktA12 TYR 37 HB3 0.06 -0.15 -0.06 -0.04 2.98 2.79 2dktA12 TYR 37 HD2 0.07 -0.09 -0.32 -0.04 7.15 6.78 2dktA12 TYR 37 HE2 0.05 -0.02 -0.10 -0.04 6.85 6.74 2dktA12 THR 38 H 0.14 0.17 0.11 -0.55 8.28 8.16 2dktA12 THR 38 HA 0.08 0.08 0.34 -0.75 4.39 4.13 2dktA12 THR 38 HB 0.16 -0.14 0.15 -0.04 4.32 4.46 2dktA12 THR 38 HG23 0.10 -0.02 0.06 -0.04 1.22 1.32 2dktA12 CYS 39 H 0.17 -0.02 -0.08 -0.55 8.50 8.01 2dktA12 CYS 39 HA 0.08 0.38 0.90 -0.75 4.58 5.19 2dktA12 CYS 39 HB2 0.16 0.02 0.19 -0.04 2.97 3.30 2dktA12 CYS 39 HB3 0.24 0.08 -0.07 -0.04 2.97 3.18 2dktA12 ARG 40 H 0.01 0.23 0.16 -0.55 8.46 8.31 2dktA12 ARG 40 HA -0.02 0.16 0.48 -0.75 4.34 4.21 2dktA12 ARG 40 HB2 -0.05 0.14 0.01 -0.04 1.90 1.95 2dktA12 ARG 40 HB3 -0.07 0.10 0.06 -0.04 1.80 1.85 2dktA12 ARG 40 HG2 -0.05 -0.02 0.08 -0.04 1.67 1.64 2dktA12 ARG 40 HG3 -0.03 -0.01 -0.17 -0.04 1.67 1.43 2dktA12 ARG 40 HD2 -0.04 0.10 -0.03 -0.04 3.22 3.21 2dktA12 ARG 40 HD3 -0.10 0.03 -0.01 -0.04 3.22 3.10 2dktA12 LEU 41 H -0.04 0.05 -0.09 -0.55 8.37 7.74 2dktA12 LEU 41 HA -0.12 0.18 0.44 -0.75 4.35 4.09 2dktA12 LEU 41 HB2 -0.77 -0.09 0.02 -0.04 1.64 0.76 2dktA12 LEU 41 HB3 -0.50 0.10 0.03 -0.04 1.64 1.23 2dktA12 LEU 41 HG -0.02 -0.10 0.05 -0.04 1.64 1.54 2dktA12 LEU 41 HD13 -0.34 0.02 -0.00 -0.04 0.93 0.57 2dktA12 LEU 41 HD23 -0.07 0.04 -0.02 -0.04 0.89 0.80 2dktA12 CYS 42 H -0.01 -0.02 -0.41 -0.55 8.50 7.52 2dktA12 CYS 42 HA 0.04 0.13 0.40 -0.75 4.58 4.40 2dktA12 CYS 42 HB2 0.16 0.01 0.05 -0.04 2.97 3.15 2dktA12 CYS 42 HB3 0.20 0.10 -0.02 -0.04 2.97 3.21 2dktA12 HIS 43 H -0.02 0.25 -0.28 -0.55 8.41 7.82 2dktA12 HIS 43 HA -1.22 0.04 0.21 -0.75 4.63 2.91 2dktA12 HIS 43 HB2 -0.20 0.02 0.03 -0.04 3.26 3.07 2dktA12 HIS 43 HB3 -0.19 0.14 0.14 -0.04 3.20 3.25 2dktA12 HIS 43 HD2 -0.17 -0.02 -0.16 -0.04 6.97 6.58 2dktA12 HIS 43 HE1 -0.52 0.03 -0.83 -0.04 7.75 6.39 2dktA12 ASP 44 H -0.10 0.23 -0.17 -0.55 8.40 7.81 2dktA12 ASP 44 HA -0.43 0.34 0.41 -0.75 4.63 4.19 2dktA12 ASP 44 HB2 -0.07 -0.10 0.10 -0.04 2.71 2.61 2dktA12 ASP 44 HB3 -0.09 -0.00 0.12 -0.04 2.70 2.69 2dktA12 THR 45 H -0.16 0.19 -0.39 -0.55 8.28 7.37 2dktA12 THR 45 HA -0.07 0.00 0.38 -0.75 4.39 3.95 2dktA12 THR 45 HB -0.04 0.13 0.19 -0.04 4.32 4.55 2dktA12 THR 45 HG23 0.01 -0.03 -0.02 -0.04 1.22 1.14 2dktA12 ASN 46 H -0.28 0.49 -0.29 -0.55 8.53 7.90 2dktA12 ASN 46 HA -0.06 0.13 0.83 -0.75 4.76 4.91 2dktA12 ASN 46 HB2 -0.14 0.01 0.05 -0.04 2.88 2.77 2dktA12 ASN 46 HB3 0.10 -0.06 0.18 -0.04 2.79 2.97 2dktA12 ASN 46 HD21 0.01 0.26 -0.03 -0.04 7.03 7.23 2dktA12 ASN 46 HD22 0.09 -0.09 -0.07 -0.04 7.74 7.63 2dktA12 GLU 47 H -0.28 0.58 -0.39 -0.55 8.60 7.96 2dktA12 GLU 47 HA -0.17 0.02 0.73 -0.75 4.29 4.12 2dktA12 GLU 47 HB2 -1.10 0.13 -0.16 -0.04 2.09 0.92 2dktA12 GLU 47 HB3 -0.85 -0.24 -0.00 -0.04 1.99 0.86 2dktA12 GLU 47 HG2 -0.67 0.07 -0.49 -0.04 2.34 1.21 2dktA12 GLU 47 HG3 -0.82 -0.18 -0.16 -0.04 2.34 1.14 2dktA12 ASP 48 H 0.01 0.11 0.13 -0.55 8.40 8.10 2dktA12 ASP 48 HA -0.03 0.16 0.51 -0.75 4.63 4.52 2dktA12 ASP 48 HB2 0.02 0.00 0.10 -0.04 2.71 2.79 2dktA12 ASP 48 HB3 0.09 -0.03 0.05 -0.04 2.70 2.77 2dktA12 HIS 49 H -0.10 -0.02 -0.30 -0.55 8.41 7.44 2dktA12 HIS 49 HA 0.00 0.22 0.88 -0.75 4.63 4.97 2dktA12 HIS 49 HB2 0.06 -0.00 0.10 -0.04 3.26 3.38 2dktA12 HIS 49 HB3 0.02 0.01 -0.06 -0.04 3.20 3.13 2dktA12 HIS 49 HD2 0.17 0.12 -0.17 -0.04 6.97 7.04 2dktA12 HIS 49 HE1 0.05 0.03 -0.06 -0.04 7.75 7.72 2dktA12 GLN 50 H 0.15 0.13 0.12 -0.55 8.47 8.32 2dktA12 GLN 50 HA 0.07 0.18 0.84 -0.75 4.36 4.70 2dktA12 GLN 50 HB2 0.05 -0.01 0.06 -0.04 2.15 2.22 2dktA12 GLN 50 HB3 0.04 0.03 -0.03 -0.04 2.02 2.03 2dktA12 GLN 50 HG2 -0.01 0.08 -0.16 -0.04 2.40 2.28 2dktA12 GLN 50 HG3 0.01 0.02 -0.03 -0.04 2.39 2.35 2dktA12 GLN 50 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.93 2dktA12 GLN 50 HE22 -0.02 -0.04 -0.00 -0.04 7.69 7.59 2dktA12 LEU 51 H 0.07 0.21 0.17 -0.55 8.37 8.27 2dktA12 LEU 51 HA -0.10 0.15 0.96 -0.75 4.35 4.60 2dktA12 LEU 51 HB2 -1.10 -0.02 -0.04 -0.04 1.64 0.44 2dktA12 LEU 51 HB3 -0.41 -0.01 0.10 -0.04 1.64 1.29 2dktA12 LEU 51 HG -0.16 0.00 0.08 -0.04 1.64 1.52 2dktA12 LEU 51 HD13 -0.25 -0.02 0.00 -0.04 0.93 0.62 2dktA12 LEU 51 HD23 -0.10 -0.03 -0.28 -0.04 0.89 0.43 2dktA12 ASP 52 H -0.03 0.11 0.18 -0.55 8.40 8.11 2dktA12 ASP 52 HA 0.05 0.19 0.73 -0.75 4.63 4.85 2dktA12 ASP 52 HB2 0.05 -0.00 0.16 -0.04 2.71 2.88 2dktA12 ASP 52 HB3 0.16 -0.16 0.17 -0.04 2.70 2.83 2dktA12 ARG 53 H 0.01 0.17 0.20 -0.55 8.46 8.29 2dktA12 ARG 53 HA -0.12 0.24 0.88 -0.75 4.34 4.59 2dktA12 ARG 53 HB2 -0.32 0.26 0.19 -0.04 1.90 2.00 2dktA12 ARG 53 HB3 -0.20 -0.09 0.01 -0.04 1.80 1.47 2dktA12 ARG 53 HG2 -0.36 -0.09 0.08 -0.04 1.67 1.26 2dktA12 ARG 53 HG3 -1.28 0.10 -0.12 -0.04 1.67 0.33 2dktA12 ARG 53 HD2 -0.42 -0.00 0.06 -0.04 3.22 2.82 2dktA12 ARG 53 HD3 -0.24 -0.07 0.03 -0.04 3.22 2.90 2dktA12 PHE 54 H 0.15 -0.19 0.03 -0.55 8.34 7.78 2dktA12 PHE 54 HA 0.16 0.43 0.90 -0.75 4.62 5.36 2dktA12 PHE 54 HB2 0.02 -0.11 0.07 -0.04 3.15 3.09 2dktA12 PHE 54 HB3 0.04 0.07 0.08 -0.04 3.06 3.21 2dktA12 PHE 54 HD2 -0.02 -0.00 0.05 -0.04 7.28 7.26 2dktA12 PHE 54 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.30 2dktA12 PHE 54 HZ -0.03 0.03 -0.03 -0.04 7.32 7.25 2dktA12 LYS 55 H 0.14 -0.21 -0.02 -0.55 8.42 7.78 2dktA12 LYS 55 HA 0.09 0.15 0.53 -0.75 4.32 4.34 2dktA12 LYS 55 HB2 0.04 -0.12 0.13 -0.04 1.87 1.89 2dktA12 LYS 55 HB3 0.03 0.04 -0.01 -0.04 1.79 1.81 2dktA12 LYS 55 HG2 0.04 0.04 0.02 -0.04 1.46 1.51 2dktA12 LYS 55 HG3 0.07 0.07 -0.01 -0.04 1.46 1.55 2dktA12 LYS 55 HD2 0.13 -0.21 0.08 -0.04 1.69 1.66 2dktA12 LYS 55 HD3 0.06 0.00 0.05 -0.04 1.68 1.76 2dktA12 LYS 55 HE2 0.04 0.05 -0.00 -0.04 2.99 3.04 2dktA12 LYS 55 HE3 0.08 0.06 -0.04 -0.04 2.99 3.04 2dktA12 VAL 56 H 0.00 -0.03 -0.06 -0.55 8.24 7.61 2dktA12 VAL 56 HA -0.04 -0.06 0.39 -0.75 4.13 3.66 2dktA12 VAL 56 HB -0.04 -0.03 0.13 -0.04 2.12 2.14 2dktA12 VAL 56 HG13 -0.05 0.01 -0.02 -0.04 0.97 0.87 2dktA12 VAL 56 HG23 -0.05 0.01 -0.05 -0.04 0.95 0.82 2dktA12 LYS 57 H -0.08 -0.14 0.24 -0.55 8.42 7.88 2dktA12 LYS 57 HA -0.40 0.29 0.84 -0.75 4.32 4.29 2dktA12 LYS 57 HB2 -0.18 0.19 -0.09 -0.04 1.87 1.76 2dktA12 LYS 57 HB3 -0.06 -0.09 0.09 -0.04 1.79 1.68 2dktA12 LYS 57 HG2 0.02 -0.20 -0.03 -0.04 1.46 1.20 2dktA12 LYS 57 HG3 -0.21 0.08 0.14 -0.04 1.46 1.42 2dktA12 LYS 57 HD2 0.08 -0.00 0.03 -0.04 1.69 1.76 2dktA12 LYS 57 HD3 -0.02 0.09 0.01 -0.04 1.68 1.73 2dktA12 LYS 57 HE2 0.09 -0.08 -0.00 -0.04 2.99 2.95 2dktA12 LYS 57 HE3 0.06 -0.00 0.01 -0.04 2.99 3.01 2dktA12 GLU 58 H -0.05 -0.12 0.23 -0.55 8.60 8.10 2dktA12 GLU 58 HA -0.02 0.01 0.66 -0.75 4.29 4.19 2dktA12 GLU 58 HB2 -0.01 -0.04 0.17 -0.04 2.09 2.16 2dktA12 GLU 58 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.93 2dktA12 GLU 58 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.26 2dktA12 GLU 58 HG3 -0.02 0.23 0.27 -0.04 2.34 2.77 2dktA12 VAL 59 H -0.07 0.50 0.22 -0.55 8.24 8.33 2dktA12 VAL 59 HA -0.08 0.10 0.77 -0.75 4.13 4.17 2dktA12 VAL 59 HB -0.26 0.01 -0.18 -0.04 2.12 1.65 2dktA12 VAL 59 HG13 0.02 0.06 -0.31 -0.04 0.97 0.70 2dktA12 VAL 59 HG23 -0.33 -0.03 -0.38 -0.04 0.95 0.16 2dktA12 GLN 60 H -0.13 0.77 0.22 -0.55 8.47 8.78 2dktA12 GLN 60 HA -0.09 0.20 0.97 -0.75 4.36 4.69 2dktA12 GLN 60 HB2 -0.05 -0.02 -0.14 -0.04 2.15 1.90 2dktA12 GLN 60 HB3 -0.05 -0.05 -0.01 -0.04 2.02 1.87 2dktA12 GLN 60 HG2 -0.03 0.17 -0.15 -0.04 2.40 2.35 2dktA12 GLN 60 HG3 -0.03 0.01 -0.16 -0.04 2.39 2.17 2dktA12 GLN 60 HE21 -0.02 0.08 -0.09 -0.04 6.97 6.91 2dktA12 GLN 60 HE22 -0.02 -0.02 -0.08 -0.04 7.69 7.53 2dktA12 CYS 61 H -0.03 0.47 0.14 -0.55 8.50 8.52 2dktA12 CYS 61 HA 0.02 0.27 0.78 -0.75 4.58 4.90 2dktA12 CYS 61 HB2 0.17 0.14 0.11 -0.04 2.97 3.35 2dktA12 CYS 61 HB3 0.08 -0.32 0.08 -0.04 2.97 2.77 2dktA12 ILE 62 H 0.15 0.51 0.28 -0.55 8.25 8.63 2dktA12 ILE 62 HA 0.02 0.19 0.78 -0.75 4.18 4.42 2dktA12 ILE 62 HB 0.03 0.09 0.01 -0.04 1.89 1.97 2dktA12 ILE 62 HG12 0.08 -0.09 -0.01 -0.04 1.49 1.43 2dktA12 ILE 62 HG13 0.12 0.04 0.11 -0.04 1.21 1.43 2dktA12 ILE 62 HG23 0.03 -0.02 -0.31 -0.04 0.93 0.58 2dktA12 ILE 62 HD13 0.04 0.03 -0.27 -0.04 0.88 0.64 2dktA12 ASN 63 H 0.08 -0.07 0.07 -0.55 8.53 8.06 2dktA12 ASN 63 HA 0.02 0.29 0.75 -0.75 4.76 5.06 2dktA12 ASN 63 HB2 0.02 -0.16 0.18 -0.04 2.88 2.87 2dktA12 ASN 63 HB3 -0.01 0.07 -0.01 -0.04 2.79 2.80 2dktA12 ASN 63 HD21 -0.06 -0.07 -0.00 -0.04 7.03 6.85 2dktA12 ASN 63 HD22 -0.03 0.06 -0.02 -0.04 7.74 7.70 2dktA12 CYS 64 H 0.04 -0.04 0.04 -0.55 8.50 7.99 2dktA12 CYS 64 HA 0.01 0.34 0.77 -0.75 4.58 4.94 2dktA12 CYS 64 HB2 0.01 0.11 0.09 -0.04 2.97 3.14 2dktA12 CYS 64 HB3 0.00 0.03 -0.04 -0.04 2.97 2.92 2dktA12 GLU 65 H 0.02 0.02 -0.61 -0.55 8.60 7.48 2dktA12 GLU 65 HA 0.01 0.40 0.23 -0.75 4.29 4.17 2dktA12 GLU 65 HB2 0.00 0.05 -0.34 -0.04 2.09 1.76 2dktA12 GLU 65 HB3 -0.00 -0.01 0.14 -0.04 1.99 2.08 2dktA12 GLU 65 HG2 -0.00 0.09 -0.02 -0.04 2.34 2.37 2dktA12 GLU 65 HG3 0.00 0.03 -0.22 -0.04 2.34 2.11 2dktA12 LYS 66 H 0.03 -0.21 -0.51 -0.55 8.42 7.17 2dktA12 LYS 66 HA 0.01 0.21 0.75 -0.75 4.32 4.53 2dktA12 LYS 66 HB2 0.02 0.11 0.01 -0.04 1.87 1.97 2dktA12 LYS 66 HB3 0.04 -0.24 0.03 -0.04 1.79 1.58 2dktA12 LYS 66 HG2 0.03 -0.20 -0.08 -0.04 1.46 1.17 2dktA12 LYS 66 HG3 0.02 0.33 -0.15 -0.04 1.46 1.61 2dktA12 LYS 66 HD2 0.01 -0.00 0.10 -0.04 1.69 1.76 2dktA12 LYS 66 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 2dktA12 LYS 66 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 2dktA12 LYS 66 HE3 0.01 0.06 0.04 -0.04 2.99 3.06 2dktA12 LEU 67 H 0.00 0.15 0.19 -0.55 8.37 8.17 2dktA12 LEU 67 HA -0.02 0.13 0.67 -0.75 4.35 4.38 2dktA12 LEU 67 HB2 -0.01 0.03 0.11 -0.04 1.64 1.73 2dktA12 LEU 67 HB3 -0.00 -0.02 0.11 -0.04 1.64 1.69 2dktA12 LEU 67 HG -0.00 0.04 -0.07 -0.04 1.64 1.56 2dktA12 LEU 67 HD13 -0.02 0.02 0.05 -0.04 0.93 0.94 2dktA12 LEU 67 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 2dktA12 GLN 68 H -0.02 0.43 0.35 -0.55 8.47 8.68 2dktA12 GLN 68 HA 0.03 0.04 0.41 -0.75 4.36 4.10 2dktA12 GLN 68 HB2 0.05 -0.08 0.14 -0.04 2.15 2.22 2dktA12 GLN 68 HB3 0.03 0.09 -0.08 -0.04 2.02 2.01 2dktA12 GLN 68 HG2 -0.09 0.14 -0.20 -0.04 2.40 2.20 2dktA12 GLN 68 HG3 -0.13 0.20 -0.24 -0.04 2.39 2.18 2dktA12 GLN 68 HE21 0.02 0.26 -0.48 -0.04 6.97 6.73 2dktA12 GLN 68 HE22 0.15 -0.28 -0.09 -0.04 7.69 7.43 2dktA12 HIS 69 H 0.18 0.12 0.10 -0.55 8.41 8.26 2dktA12 HIS 69 HA -0.05 0.08 0.96 -0.75 4.63 4.86 2dktA12 HIS 69 HB2 -0.03 -0.01 0.09 -0.04 3.26 3.28 2dktA12 HIS 69 HB3 -0.02 -0.04 0.01 -0.04 3.20 3.10 2dktA12 HIS 69 HD2 0.00 -0.05 0.03 -0.04 6.97 6.91 2dktA12 HIS 69 HE1 0.01 -0.09 -0.05 -0.04 7.75 7.58 2dktA12 ALA 70 H -0.15 0.10 0.09 -0.55 8.40 7.89 2dktA12 ALA 70 HA -0.14 0.03 0.39 -0.75 4.34 3.86 2dktA12 ALA 70 HB3 -0.05 -0.02 0.16 -0.04 1.41 1.46 2dktA12 GLN 71 H -0.38 0.25 0.19 -0.55 8.47 7.98 2dktA12 GLN 71 HA -0.47 0.10 0.49 -0.75 4.36 3.73 2dktA12 GLN 71 HB2 -0.14 -0.24 0.15 -0.04 2.15 1.87 2dktA12 GLN 71 HB3 -0.25 0.10 -0.20 -0.04 2.02 1.62 2dktA12 GLN 71 HG2 -0.32 0.09 -0.12 -0.04 2.40 2.02 2dktA12 GLN 71 HG3 -0.03 0.06 -0.26 -0.04 2.39 2.12 2dktA12 GLN 71 HE21 0.16 -0.18 -0.02 -0.04 6.97 6.90 2dktA12 GLN 71 HE22 -0.13 0.10 -0.35 -0.04 7.69 7.27 2dktA12 GLN 72 H -0.24 0.08 0.12 -0.55 8.47 7.89 2dktA12 GLN 72 HA -0.31 0.26 0.78 -0.75 4.36 4.33 2dktA12 GLN 72 HB2 0.15 0.05 -0.05 -0.04 2.15 2.26 2dktA12 GLN 72 HB3 0.02 -0.04 0.06 -0.04 2.02 2.02 2dktA12 GLN 72 HG2 0.01 -0.07 -0.27 -0.04 2.40 2.03 2dktA12 GLN 72 HG3 0.04 -0.02 -0.11 -0.04 2.39 2.26 2dktA12 GLN 72 HE21 0.23 0.15 -0.27 -0.04 6.97 7.05 2dktA12 GLN 72 HE22 0.12 0.22 0.01 -0.04 7.69 7.99 2dktA12 THR 73 H -0.06 0.06 0.10 -0.55 8.28 7.83 2dktA12 THR 73 HA -0.40 0.20 0.78 -0.75 4.39 4.22 2dktA12 THR 73 HB -0.08 0.12 -0.12 -0.04 4.32 4.19 2dktA12 THR 73 HG23 -0.20 -0.09 -0.41 -0.04 1.22 0.48 2dktA12 CYS 74 H -0.48 0.12 0.01 -0.55 8.50 7.60 2dktA12 CYS 74 HA 0.25 0.25 0.46 -0.75 4.58 4.78 2dktA12 CYS 74 HB2 -0.23 0.23 0.15 -0.04 2.97 3.07 2dktA12 CYS 74 HB3 -0.13 -0.37 0.17 -0.04 2.97 2.60 2dktA12 GLU 75 H 0.05 0.20 0.14 -0.55 8.60 8.45 2dktA12 GLU 75 HA 0.00 0.27 0.84 -0.75 4.29 4.65 2dktA12 GLU 75 HB2 0.03 0.03 0.08 -0.04 2.09 2.20 2dktA12 GLU 75 HB3 0.02 0.06 0.18 -0.04 1.99 2.20 2dktA12 GLU 75 HG2 0.03 0.06 -0.09 -0.04 2.34 2.30 2dktA12 GLU 75 HG3 0.05 0.01 -0.09 -0.04 2.34 2.27 2dktA12 ASP 76 H 0.00 -0.31 -0.01 -0.55 8.40 7.54 2dktA12 ASP 76 HA -0.00 0.33 0.89 -0.75 4.63 5.09 2dktA12 ASP 76 HB2 0.01 0.07 -0.08 -0.04 2.71 2.66 2dktA12 ASP 76 HB3 0.01 -0.12 0.04 -0.04 2.70 2.59 2dktA12 CYS 77 H -0.03 -0.28 0.12 -0.55 8.50 7.76 2dktA12 CYS 77 HA -0.03 0.36 0.86 -0.75 4.58 5.02 2dktA12 CYS 77 HB2 -0.05 0.12 0.06 -0.04 2.97 3.05 2dktA12 CYS 77 HB3 -0.02 0.05 -0.07 -0.04 2.97 2.90 2dktA12 SER 78 H -0.07 -0.23 -0.14 -0.55 8.46 7.47 2dktA12 SER 78 HA -0.12 0.21 0.24 -0.75 4.49 4.07 2dktA12 SER 78 HB2 -0.05 0.02 -0.23 -0.04 3.95 3.64 2dktA12 SER 78 HB3 -0.07 0.20 -0.00 -0.04 3.93 4.02 2dktA12 THR 79 H -0.28 -0.13 -0.16 -0.55 8.28 7.15 2dktA12 THR 79 HA -0.20 0.22 0.68 -0.75 4.39 4.34 2dktA12 THR 79 HB -0.34 -0.17 0.09 -0.04 4.32 3.86 2dktA12 THR 79 HG23 -0.25 0.02 -0.25 -0.04 1.22 0.70 2dktA12 LEU 80 H -0.19 0.23 0.15 -0.55 8.37 8.01 2dktA12 LEU 80 HA -0.23 0.09 0.38 -0.75 4.35 3.83 2dktA12 LEU 80 HB2 -0.09 0.07 0.13 -0.04 1.64 1.71 2dktA12 LEU 80 HB3 -0.07 -0.01 0.14 -0.04 1.64 1.66 2dktA12 LEU 80 HG -0.00 -0.21 -0.36 -0.04 1.64 1.03 2dktA12 LEU 80 HD13 -0.03 0.04 -0.13 -0.04 0.93 0.77 2dktA12 LEU 80 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2dktA12 PHE 81 H -0.29 0.68 0.42 -0.55 8.34 8.60 2dktA12 PHE 81 HA -0.08 -0.09 0.44 -0.75 4.62 4.14 2dktA12 PHE 81 HB2 -0.46 0.23 -0.00 -0.04 3.15 2.88 2dktA12 PHE 81 HB3 -0.33 -0.08 0.08 -0.04 3.06 2.69 2dktA12 PHE 81 HD2 -0.25 -0.11 -0.60 -0.04 7.28 6.28 2dktA12 PHE 81 HE2 -0.13 0.02 -0.35 -0.04 7.38 6.87 2dktA12 PHE 81 HZ -0.10 -0.18 -0.08 -0.04 7.32 6.93 2dktA12 GLY 82 H 0.04 -0.07 -0.94 -0.55 8.43 6.91 2dktA12 GLY 82 HA2 0.12 -0.08 0.13 -0.51 4.01 3.68 2dktA12 GLY 82 HA3 0.21 0.23 0.45 -0.51 4.01 4.39 2dktA12 GLU 83 H 0.13 0.04 0.05 -0.55 8.60 8.27 2dktA12 GLU 83 HA 0.07 0.04 0.33 -0.75 4.29 3.98 2dktA12 GLU 83 HB2 0.22 -0.08 0.09 -0.04 2.09 2.28 2dktA12 GLU 83 HB3 0.13 0.04 0.02 -0.04 1.99 2.13 2dktA12 GLU 83 HG2 0.06 0.05 0.09 -0.04 2.34 2.49 2dktA12 GLU 83 HG3 0.09 -0.08 0.15 -0.04 2.34 2.46 2dktA12 TYR 84 H 0.33 0.36 -0.23 -0.55 8.29 8.20 2dktA12 TYR 84 HA 0.09 0.09 0.75 -0.75 4.56 4.73 2dktA12 TYR 84 HB2 0.07 0.25 0.12 -0.04 3.06 3.46 2dktA12 TYR 84 HB3 0.05 -0.05 -0.10 -0.04 2.98 2.84 2dktA12 TYR 84 HD2 0.04 -0.05 -0.13 -0.04 7.15 6.97 2dktA12 TYR 84 HE2 0.04 -0.01 0.02 -0.04 6.85 6.86 2dktA12 TYR 85 H 0.11 0.17 0.11 -0.55 8.29 8.14 2dktA12 TYR 85 HA 0.23 0.30 1.01 -0.75 4.56 5.34 2dktA12 TYR 85 HB2 0.34 0.09 -0.11 -0.04 3.06 3.34 2dktA12 TYR 85 HB3 0.11 -0.04 0.03 -0.04 2.98 3.04 2dktA12 TYR 85 HD2 0.08 0.06 -0.21 -0.04 7.15 7.05 2dktA12 TYR 85 HE2 0.09 0.08 -0.22 -0.04 6.85 6.76 2dktA12 CYS 86 H 0.03 0.79 0.19 -0.55 8.50 8.98 2dktA12 CYS 86 HA -0.29 0.10 0.77 -0.75 4.58 4.41 2dktA12 CYS 86 HB2 -0.09 0.06 -0.03 -0.04 2.97 2.88 2dktA12 CYS 86 HB3 -0.20 -0.18 0.05 -0.04 2.97 2.60 2dktA12 SER 87 H -0.35 0.12 0.18 -0.55 8.46 7.86 2dktA12 SER 87 HA 0.08 0.26 0.67 -0.75 4.49 4.74 2dktA12 SER 87 HB2 -0.02 0.08 0.03 -0.04 3.95 4.00 2dktA12 SER 87 HB3 -0.24 0.04 0.03 -0.04 3.93 3.72 2dktA12 ILE 88 H -0.27 -0.04 0.10 -0.55 8.25 7.48 2dktA12 ILE 88 HA -0.19 0.19 0.50 -0.75 4.18 3.93 2dktA12 ILE 88 HB -0.06 -0.12 0.10 -0.04 1.89 1.77 2dktA12 ILE 88 HG12 -0.05 0.08 0.04 -0.04 1.49 1.52 2dktA12 ILE 88 HG13 -0.17 -0.14 0.08 -0.04 1.21 0.94 2dktA12 ILE 88 HG23 0.20 0.05 -0.02 -0.04 0.93 1.12 2dktA12 ILE 88 HD13 -0.16 0.01 0.00 -0.04 0.88 0.69 2dktA12 CYS 89 H -0.22 -0.09 -0.10 -0.55 8.50 7.55 2dktA12 CYS 89 HA -0.70 0.24 0.56 -0.75 4.58 3.92 2dktA12 CYS 89 HB2 -0.22 -0.12 -0.02 -0.04 2.97 2.56 2dktA12 CYS 89 HB3 -0.36 0.02 0.10 -0.04 2.97 2.69 2dktA12 HIS 90 H -0.44 -0.15 -0.89 -0.55 8.41 6.38 2dktA12 HIS 90 HA -0.16 0.24 0.29 -0.75 4.63 4.24 2dktA12 HIS 90 HB2 -0.20 0.24 -0.11 -0.04 3.26 3.14 2dktA12 HIS 90 HB3 -0.13 -0.10 0.14 -0.04 3.20 3.07 2dktA12 HIS 90 HD2 0.07 -0.17 0.11 -0.04 6.97 6.94 2dktA12 HIS 90 HE1 0.06 0.01 0.07 -0.04 7.75 7.85 2dktA12 LEU 91 H -0.37 -0.14 -0.35 -0.55 8.37 6.96 2dktA12 LEU 91 HA -0.58 0.24 0.86 -0.75 4.35 4.12 2dktA12 LEU 91 HB2 -0.39 0.10 -0.06 -0.04 1.64 1.26 2dktA12 LEU 91 HB3 -0.31 -0.15 -0.06 -0.04 1.64 1.08 2dktA12 LEU 91 HG -0.41 -0.06 -0.06 -0.04 1.64 1.08 2dktA12 LEU 91 HD13 -0.92 -0.01 -0.07 -0.04 0.93 -0.12 2dktA12 LEU 91 HD23 -0.19 -0.02 -0.43 -0.04 0.89 0.22 2dktA12 PHE 92 H -0.20 0.17 0.09 -0.55 8.34 7.85 2dktA12 PHE 92 HA 0.10 0.32 1.00 -0.75 4.62 5.29 2dktA12 PHE 92 HB2 0.05 -0.03 0.16 -0.04 3.15 3.29 2dktA12 PHE 92 HB3 0.10 0.08 -0.09 -0.04 3.06 3.10 2dktA12 PHE 92 HD2 0.01 -0.05 -0.04 -0.04 7.28 7.16 2dktA12 PHE 92 HE2 -0.44 -0.07 -0.18 -0.04 7.38 6.65 2dktA12 PHE 92 HZ -0.20 -0.13 -0.06 -0.04 7.32 6.88 2dktA12 ASP 93 H 0.19 0.47 0.18 -0.55 8.40 8.70 2dktA12 ASP 93 HA 0.18 0.17 0.94 -0.75 4.63 5.16 2dktA12 ASP 93 HB2 0.13 0.05 0.05 -0.04 2.71 2.89 2dktA12 ASP 93 HB3 0.19 -0.01 -0.03 -0.04 2.70 2.81 2dktA12 LYS 94 H 0.12 0.08 0.25 -0.55 8.42 8.32 2dktA12 LYS 94 HA 0.13 -0.15 0.48 -0.75 4.32 4.02 2dktA12 LYS 94 HB2 0.07 -0.04 0.17 -0.04 1.87 2.02 2dktA12 LYS 94 HB3 0.08 0.12 0.18 -0.04 1.79 2.14 2dktA12 LYS 94 HG2 0.06 -0.03 0.01 -0.04 1.46 1.45 2dktA12 LYS 94 HG3 0.04 -0.02 -0.54 -0.04 1.46 0.91 2dktA12 LYS 94 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 2dktA12 LYS 94 HD3 0.03 0.03 -0.07 -0.04 1.68 1.63 2dktA12 LYS 94 HE2 0.04 -0.10 -0.05 -0.04 2.99 2.84 2dktA12 LYS 94 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 2dktA12 ASP 95 H 0.10 0.13 0.18 -0.55 8.40 8.26 2dktA12 ASP 95 HA 0.17 0.02 0.49 -0.75 4.63 4.57 2dktA12 ASP 95 HB2 0.14 0.00 0.19 -0.04 2.71 3.00 2dktA12 ASP 95 HB3 0.08 0.05 0.26 -0.04 2.70 3.05 2dktA12 LYS 96 H -0.15 0.24 0.26 -0.55 8.42 8.22 2dktA12 LYS 96 HA -0.02 0.25 0.82 -0.75 4.32 4.61 2dktA12 LYS 96 HB2 -0.08 0.04 0.01 -0.04 1.87 1.81 2dktA12 LYS 96 HB3 -0.07 0.01 0.13 -0.04 1.79 1.82 2dktA12 LYS 96 HG2 -0.02 0.04 -0.04 -0.04 1.46 1.41 2dktA12 LYS 96 HG3 0.00 -0.05 -0.42 -0.04 1.46 0.95 2dktA12 LYS 96 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.61 2dktA12 LYS 96 HD3 -0.01 0.04 -0.06 -0.04 1.68 1.61 2dktA12 LYS 96 HE2 0.05 -0.12 -0.04 -0.04 2.99 2.83 2dktA12 LYS 96 HE3 0.03 0.05 -0.06 -0.04 2.99 2.97 2dktA12 ARG 97 H -0.06 0.08 -0.14 -0.55 8.46 7.79 2dktA12 ARG 97 HA -0.02 0.04 0.33 -0.75 4.34 3.93 2dktA12 ARG 97 HB2 0.01 0.02 -0.13 -0.04 1.90 1.76 2dktA12 ARG 97 HB3 -0.01 0.07 0.13 -0.04 1.80 1.96 2dktA12 ARG 97 HG2 0.05 0.02 0.06 -0.04 1.67 1.76 2dktA12 ARG 97 HG3 0.04 0.04 0.03 -0.04 1.67 1.74 2dktA12 ARG 97 HD2 0.05 -0.00 0.05 -0.04 3.22 3.28 2dktA12 ARG 97 HD3 0.04 -0.06 0.17 -0.04 3.22 3.33 2dktA12 GLN 98 H -0.45 0.02 -0.13 -0.55 8.47 7.36 2dktA12 GLN 98 HA -0.11 -0.10 1.07 -0.75 4.36 4.47 2dktA12 GLN 98 HB2 -0.22 0.27 0.07 -0.04 2.15 2.23 2dktA12 GLN 98 HB3 -0.21 0.06 -0.09 -0.04 2.02 1.74 2dktA12 GLN 98 HG2 -0.38 -0.03 -0.36 -0.04 2.40 1.59 2dktA12 GLN 98 HG3 -0.19 0.00 -0.18 -0.04 2.39 1.98 2dktA12 GLN 98 HE21 -0.14 -0.02 -0.10 -0.04 6.97 6.66 2dktA12 GLN 98 HE22 -0.21 0.23 -0.05 -0.04 7.69 7.62 2dktA12 TYR 99 H -0.28 0.62 0.32 -0.55 8.29 8.40 2dktA12 TYR 99 HA 0.06 0.17 0.89 -0.75 4.56 4.93 2dktA12 TYR 99 HB2 0.04 0.03 -0.00 -0.04 3.06 3.09 2dktA12 TYR 99 HB3 0.01 -0.04 -0.15 -0.04 2.98 2.75 2dktA12 TYR 99 HD2 -0.04 -0.05 -0.34 -0.04 7.15 6.67 2dktA12 TYR 99 HE2 -0.11 0.03 -0.27 -0.04 6.85 6.45 2dktA12 HIS 100 H 0.26 0.19 0.09 -0.55 8.41 8.41 2dktA12 HIS 100 HA -0.10 0.09 0.94 -0.75 4.63 4.81 2dktA12 HIS 100 HB2 -0.02 -0.03 -0.08 -0.04 3.26 3.10 2dktA12 HIS 100 HB3 0.03 0.00 0.08 -0.04 3.20 3.27 2dktA12 HIS 100 HD2 0.00 -0.10 -0.54 -0.04 6.97 6.29 2dktA12 HIS 100 HE1 -0.02 0.14 -0.32 -0.04 7.75 7.50 2dktA12 CYS 101 H -0.31 0.44 0.19 -0.55 8.50 8.27 2dktA12 CYS 101 HA 0.09 0.04 0.48 -0.75 4.58 4.44 2dktA12 CYS 101 HB2 0.07 0.07 0.01 -0.04 2.97 3.08 2dktA12 CYS 101 HB3 -0.13 0.08 0.09 -0.04 2.97 2.97 2dktA12 GLU 102 H -0.01 0.16 0.19 -0.55 8.60 8.40 2dktA12 GLU 102 HA 0.09 0.18 0.56 -0.75 4.29 4.37 2dktA12 GLU 102 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.12 2dktA12 GLU 102 HB3 0.02 0.07 0.02 -0.04 1.99 2.07 2dktA12 GLU 102 HG2 0.10 0.03 -0.00 -0.04 2.34 2.43 2dktA12 GLU 102 HG3 0.10 0.02 0.08 -0.04 2.34 2.50 2dktA12 SER 103 H -0.18 0.04 0.03 -0.55 8.46 7.80 2dktA12 SER 103 HA -0.06 0.13 0.33 -0.75 4.49 4.13 2dktA12 SER 103 HB2 -0.91 -0.06 -0.05 -0.04 3.95 2.89 2dktA12 SER 103 HB3 -0.04 0.11 -0.03 -0.04 3.93 3.93 2dktA12 CYS 104 H -0.11 -0.11 -0.50 -0.55 8.50 7.23 2dktA12 CYS 104 HA 0.02 0.26 0.61 -0.75 4.58 4.72 2dktA12 CYS 104 HB2 -0.04 -0.08 -0.05 -0.04 2.97 2.76 2dktA12 CYS 104 HB3 0.00 0.06 -0.00 -0.04 2.97 2.99 2dktA12 GLY 105 H -0.08 -0.03 -0.51 -0.55 8.43 7.26 2dktA12 GLY 105 HA2 0.09 -0.00 0.33 -0.51 4.01 3.92 2dktA12 GLY 105 HA3 0.04 0.08 0.38 -0.51 4.01 4.00 2dktA12 ILE 106 H -0.24 0.06 -0.29 -0.55 8.25 7.22 2dktA12 ILE 106 HA -0.04 0.15 0.84 -0.75 4.18 4.37 2dktA12 ILE 106 HB -0.04 -0.01 0.05 -0.04 1.89 1.85 2dktA12 ILE 106 HG12 -0.06 -0.07 -0.19 -0.04 1.49 1.13 2dktA12 ILE 106 HG13 -0.12 -0.03 -0.28 -0.04 1.21 0.73 2dktA12 ILE 106 HG23 0.13 0.09 -0.19 -0.04 0.93 0.92 2dktA12 ILE 106 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.78 2dktA12 CYS 107 H -0.11 0.14 0.11 -0.55 8.50 8.09 2dktA12 CYS 107 HA -0.17 0.00 0.61 -0.75 4.58 4.26 2dktA12 CYS 107 HB2 -0.11 0.02 0.04 -0.04 2.97 2.88 2dktA12 CYS 107 HB3 -0.09 0.05 -0.08 -0.04 2.97 2.81 2dktA12 ARG 108 H -0.35 0.64 0.38 -0.55 8.46 8.57 2dktA12 ARG 108 HA -0.25 0.14 0.77 -0.75 4.34 4.24 2dktA12 ARG 108 HB2 -1.10 -0.03 -0.04 -0.04 1.90 0.69 2dktA12 ARG 108 HB3 -0.41 0.04 0.04 -0.04 1.80 1.44 2dktA12 ARG 108 HG2 -0.29 -0.06 -0.77 -0.04 1.67 0.51 2dktA12 ARG 108 HG3 -0.21 -0.09 -0.13 -0.04 1.67 1.21 2dktA12 ARG 108 HD2 -0.14 0.27 0.03 -0.04 3.22 3.34 2dktA12 ARG 108 HD3 -0.09 -0.05 -0.13 -0.04 3.22 2.91 2dktA12 ILE 109 H -0.29 0.18 0.15 -0.55 8.25 7.74 2dktA12 ILE 109 HA -0.24 -0.01 0.80 -0.75 4.18 3.98 2dktA12 ILE 109 HB -0.21 0.00 0.15 -0.04 1.89 1.79 2dktA12 ILE 109 HG12 -0.11 -0.07 -0.03 -0.04 1.49 1.24 2dktA12 ILE 109 HG13 -0.09 0.06 0.01 -0.04 1.21 1.15 2dktA12 ILE 109 HG23 -0.14 0.02 -0.06 -0.04 0.93 0.71 2dktA12 ILE 109 HD13 -0.10 0.02 -0.09 -0.04 0.88 0.67 2dktA12 GLY 110 H -0.13 0.22 0.29 -0.55 8.43 8.26 2dktA12 GLY 110 HA2 -0.23 0.15 0.30 -0.51 4.01 3.71 2dktA12 GLY 110 HA3 0.05 -0.20 0.45 -0.51 4.01 3.80 2dktA12 PRO 111 HA 0.07 0.16 0.43 -0.51 4.44 4.59 2dktA12 PRO 111 HB2 0.10 -0.11 0.05 -0.04 2.28 2.28 2dktA12 PRO 111 HB3 0.07 0.11 0.14 -0.04 2.02 2.29 2dktA12 PRO 111 HG2 0.19 -0.10 0.16 -0.04 2.03 2.23 2dktA12 PRO 111 HG3 0.10 0.08 0.12 -0.04 2.03 2.29 2dktA12 PRO 111 HD2 0.32 0.15 0.29 -0.04 3.68 4.40 2dktA12 PRO 111 HD3 0.10 0.13 0.20 -0.04 3.65 4.04 2dktA12 LYS 112 H 0.10 0.20 0.09 -0.55 8.42 8.25 2dktA12 LYS 112 HA -0.12 0.07 0.21 -0.75 4.32 3.72 2dktA12 LYS 112 HB2 -0.24 -0.02 0.05 -0.04 1.87 1.62 2dktA12 LYS 112 HB3 -0.09 -0.00 -0.00 -0.04 1.79 1.66 2dktA12 LYS 112 HG2 -0.20 0.06 -0.13 -0.04 1.46 1.15 2dktA12 LYS 112 HG3 -0.67 0.01 -0.06 -0.04 1.46 0.70 2dktA12 LYS 112 HD2 -0.43 -0.00 -0.08 -0.04 1.69 1.14 2dktA12 LYS 112 HD3 -0.70 -0.05 -0.08 -0.04 1.68 0.81 2dktA12 LYS 112 HE2 -0.10 0.04 -0.05 -0.04 2.99 2.84 2dktA12 LYS 112 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.85 2dktA12 GLU 113 H 0.06 -0.04 -0.50 -0.55 8.60 7.57 2dktA12 GLU 113 HA 0.05 0.06 0.38 -0.75 4.29 4.02 2dktA12 GLU 113 HB2 0.07 -0.05 0.06 -0.04 2.09 2.13 2dktA12 GLU 113 HB3 0.05 0.05 0.00 -0.04 1.99 2.05 2dktA12 GLU 113 HG2 0.04 -0.07 0.02 -0.04 2.34 2.29 2dktA12 GLU 113 HG3 0.04 0.03 0.02 -0.04 2.34 2.39 2dktA12 ASP 114 H 0.19 0.32 -0.11 -0.55 8.40 8.25 2dktA12 ASP 114 HA 0.02 0.10 0.68 -0.75 4.63 4.68 2dktA12 ASP 114 HB2 0.06 -0.04 0.10 -0.04 2.71 2.79 2dktA12 ASP 114 HB3 0.19 0.09 0.13 -0.04 2.70 3.06 2dktA12 PHE 115 H 0.18 0.68 -0.66 -0.55 8.34 7.98 2dktA12 PHE 115 HA -0.07 -0.24 0.73 -0.75 4.62 4.29 2dktA12 PHE 115 HB2 0.06 -0.07 -0.24 -0.04 3.15 2.86 2dktA12 PHE 115 HB3 0.05 -0.02 -0.02 -0.04 3.06 3.04 2dktA12 PHE 115 HD2 -0.00 -0.01 -0.47 -0.04 7.28 6.75 2dktA12 PHE 115 HE2 -0.01 -0.05 -0.12 -0.04 7.38 7.16 2dktA12 PHE 115 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.22 2dktA12 PHE 116 H -0.13 0.60 0.33 -0.55 8.34 8.59 2dktA12 PHE 116 HA 0.07 0.08 0.51 -0.75 4.62 4.52 2dktA12 PHE 116 HB2 0.06 -0.09 0.10 -0.04 3.15 3.18 2dktA12 PHE 116 HB3 0.04 0.16 -0.21 -0.04 3.06 3.01 2dktA12 PHE 116 HD2 0.03 -0.06 -0.49 -0.04 7.28 6.71 2dktA12 PHE 116 HE2 0.01 -0.01 -0.33 -0.04 7.38 7.00 2dktA12 PHE 116 HZ 0.15 0.21 -0.26 -0.04 7.32 7.38 2dktA12 HIS 117 H 0.45 0.22 0.12 -0.55 8.41 8.65 2dktA12 HIS 117 HA 0.16 0.12 1.09 -0.75 4.63 5.25 2dktA12 HIS 117 HB2 0.14 -0.03 -0.10 -0.04 3.26 3.23 2dktA12 HIS 117 HB3 0.13 -0.05 0.08 -0.04 3.20 3.32 2dktA12 HIS 117 HD2 0.08 -0.11 -0.39 -0.04 6.97 6.51 2dktA12 HIS 117 HE1 0.02 0.06 -0.38 -0.04 7.75 7.41 2dktA12 CYS 118 H -0.07 0.32 0.16 -0.55 8.50 8.36 2dktA12 CYS 118 HA 0.09 0.09 0.61 -0.75 4.58 4.61 2dktA12 CYS 118 HB2 0.23 0.08 -0.01 -0.04 2.97 3.23 2dktA12 CYS 118 HB3 -0.07 0.07 -0.00 -0.04 2.97 2.93 2dktA12 LEU 119 H 0.05 0.13 0.18 -0.55 8.37 8.19 2dktA12 LEU 119 HA 0.11 0.20 0.63 -0.75 4.35 4.53 2dktA12 LEU 119 HB2 0.05 -0.10 0.22 -0.04 1.64 1.77 2dktA12 LEU 119 HB3 0.06 0.09 0.02 -0.04 1.64 1.77 2dktA12 LEU 119 HG 0.12 0.02 0.03 -0.04 1.64 1.77 2dktA12 LEU 119 HD13 0.05 0.01 0.04 -0.04 0.93 0.99 2dktA12 LEU 119 HD23 0.11 0.02 -0.01 -0.04 0.89 0.97 2dktA12 LYS 120 H 0.04 0.08 0.11 -0.55 8.42 8.10 2dktA12 LYS 120 HA 0.03 0.11 0.32 -0.75 4.32 4.03 2dktA12 LYS 120 HB2 0.03 -0.03 0.15 -0.04 1.87 1.98 2dktA12 LYS 120 HB3 0.05 0.00 -0.02 -0.04 1.79 1.78 2dktA12 LYS 120 HG2 0.02 0.03 0.06 -0.04 1.46 1.53 2dktA12 LYS 120 HG3 0.02 -0.02 0.03 -0.04 1.46 1.45 2dktA12 LYS 120 HD2 0.03 -0.16 -0.14 -0.04 1.69 1.38 2dktA12 LYS 120 HD3 0.03 0.13 -0.22 -0.04 1.68 1.57 2dktA12 LYS 120 HE2 0.02 0.02 -0.08 -0.04 2.99 2.90 2dktA12 LYS 120 HE3 0.02 0.05 -0.00 -0.04 2.99 3.01 2dktA12 CYS 121 H 0.03 -0.12 -0.55 -0.55 8.50 7.31 2dktA12 CYS 121 HA 0.01 0.17 0.42 -0.75 4.58 4.42 2dktA12 CYS 121 HB2 -0.07 -0.16 -0.13 -0.04 2.97 2.58 2dktA12 CYS 121 HB3 -0.09 0.06 -0.16 -0.04 2.97 2.74 2dktA12 ASN 122 H -0.05 0.04 -0.51 -0.55 8.53 7.47 2dktA12 ASN 122 HA 0.04 -0.01 0.35 -0.75 4.76 4.38 2dktA12 ASN 122 HB2 0.01 0.23 -0.14 -0.04 2.88 2.94 2dktA12 ASN 122 HB3 0.04 -0.08 0.22 -0.04 2.79 2.92 2dktA12 ASN 122 HD21 0.02 0.06 -0.16 -0.04 7.03 6.90 2dktA12 ASN 122 HD22 0.02 -0.12 -0.06 -0.04 7.74 7.54 2dktA12 LEU 123 H -0.37 0.33 0.02 -0.55 8.37 7.80 2dktA12 LEU 123 HA 0.03 0.06 0.40 -0.75 4.35 4.08 2dktA12 LEU 123 HB2 -0.06 -0.05 0.10 -0.04 1.64 1.59 2dktA12 LEU 123 HB3 -0.03 0.20 0.02 -0.04 1.64 1.79 2dktA12 LEU 123 HG -0.10 -0.15 -0.74 -0.04 1.64 0.61 2dktA12 LEU 123 HD13 -0.15 -0.03 -0.31 -0.04 0.93 0.39 2dktA12 LEU 123 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.74 2dktA12 CYS 124 H 0.00 0.18 0.15 -0.55 8.50 8.28 2dktA12 CYS 124 HA 0.05 0.10 0.97 -0.75 4.58 4.93 2dktA12 CYS 124 HB2 0.03 0.01 0.10 -0.04 2.97 3.07 2dktA12 CYS 124 HB3 0.09 0.07 0.02 -0.04 2.97 3.11 2dktA12 LEU 125 H -0.21 0.85 0.41 -0.55 8.37 8.88 2dktA12 LEU 125 HA -0.19 0.10 0.68 -0.75 4.35 4.19 2dktA12 LEU 125 HB2 -0.48 -0.10 -0.15 -0.04 1.64 0.88 2dktA12 LEU 125 HB3 -0.41 0.08 -0.07 -0.04 1.64 1.20 2dktA12 LEU 125 HG -0.21 0.17 -0.51 -0.04 1.64 1.05 2dktA12 LEU 125 HD13 -0.54 -0.01 -0.14 -0.04 0.93 0.20 2dktA12 LEU 125 HD23 -0.14 -0.01 0.06 -0.04 0.89 0.76 2dktA12 THR 126 H -0.25 0.15 0.13 -0.55 8.28 7.76 2dktA12 THR 126 HA -0.67 0.11 0.68 -0.75 4.39 3.75 2dktA12 THR 126 HB -0.55 0.08 0.14 -0.04 4.32 3.95 2dktA12 THR 126 HG23 -0.17 -0.01 0.03 -0.04 1.22 1.03 2dktA12 THR 127 H -0.38 0.43 -0.10 -0.55 8.28 7.68 2dktA12 THR 127 HA 0.50 0.07 0.17 -0.75 4.39 4.37 2dktA12 THR 127 HB 0.07 0.01 -0.05 -0.04 4.32 4.31 2dktA12 THR 127 HG23 0.13 0.02 -0.04 -0.04 1.22 1.28 2dktA12 ASN 128 H -0.16 0.12 -0.31 -0.55 8.53 7.64 2dktA12 ASN 128 HA -0.01 0.06 0.31 -0.75 4.76 4.36 2dktA12 ASN 128 HB2 -0.11 0.00 0.07 -0.04 2.88 2.81 2dktA12 ASN 128 HB3 -0.07 0.01 -0.08 -0.04 2.79 2.61 2dktA12 ASN 128 HD21 -0.03 -0.00 -0.07 -0.04 7.03 6.89 2dktA12 ASN 128 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.68 2dktA12 LEU 129 H 0.02 0.50 -0.79 -0.55 8.37 7.56 2dktA12 LEU 129 HA 0.09 0.14 0.74 -0.75 4.35 4.57 2dktA12 LEU 129 HB2 0.07 0.09 0.07 -0.04 1.64 1.82 2dktA12 LEU 129 HB3 0.18 -0.09 0.12 -0.04 1.64 1.81 2dktA12 LEU 129 HG -0.02 -0.07 -0.16 -0.04 1.64 1.35 2dktA12 LEU 129 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.86 2dktA12 LEU 129 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 2dktA12 ARG 130 H 0.14 0.42 -0.40 -0.55 8.46 8.07 2dktA12 ARG 130 HA 0.09 0.02 0.52 -0.75 4.34 4.22 2dktA12 ARG 130 HB2 0.06 0.09 0.18 -0.04 1.90 2.19 2dktA12 ARG 130 HB3 -0.04 -0.05 0.11 -0.04 1.80 1.78 2dktA12 ARG 130 HG2 -0.28 -0.06 -0.02 -0.04 1.67 1.27 2dktA12 ARG 130 HG3 0.30 0.03 0.06 -0.04 1.67 2.03 2dktA12 ARG 130 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.20 2dktA12 ARG 130 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 2dktA12 GLY 131 H 0.01 0.33 0.11 -0.55 8.43 8.33 2dktA12 GLY 131 HA2 -0.22 0.01 0.35 -0.51 4.01 3.63 2dktA12 GLY 131 HA3 -0.09 0.19 0.78 -0.51 4.01 4.38 2dktA12 LYS 132 H -0.01 0.22 -0.56 -0.55 8.42 7.51 2dktA12 LYS 132 HA -0.02 0.02 0.26 -0.75 4.32 3.83 2dktA12 LYS 132 HB2 0.05 -0.07 -0.03 -0.04 1.87 1.78 2dktA12 LYS 132 HB3 0.02 0.00 -0.02 -0.04 1.79 1.75 2dktA12 LYS 132 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 2dktA12 LYS 132 HG3 0.02 0.05 -0.02 -0.04 1.46 1.47 2dktA12 LYS 132 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 2dktA12 LYS 132 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2dktA12 LYS 132 HE2 0.01 -0.05 0.03 -0.04 2.99 2.93 2dktA12 LYS 132 HE3 0.02 0.25 0.14 -0.04 2.99 3.36 2dktA12 HIS 133 H 0.08 -0.02 -0.54 -0.55 8.41 7.38 2dktA12 HIS 133 HA 0.02 0.03 0.41 -0.75 4.63 4.34 2dktA12 HIS 133 HB2 0.03 0.02 0.06 -0.04 3.26 3.33 2dktA12 HIS 133 HB3 0.06 -0.02 0.05 -0.04 3.20 3.25 2dktA12 HIS 133 HD2 0.03 0.14 -0.69 -0.04 6.97 6.41 2dktA12 HIS 133 HE1 0.13 -0.08 -0.06 -0.04 7.75 7.70 2dktA12 LYS 134 H 0.16 0.14 0.17 -0.55 8.42 8.34 2dktA12 LYS 134 HA -0.02 0.16 0.92 -0.75 4.32 4.62 2dktA12 LYS 134 HB2 0.02 -0.05 -0.02 -0.04 1.87 1.77 2dktA12 LYS 134 HB3 0.01 0.06 -0.05 -0.04 1.79 1.77 2dktA12 LYS 134 HG2 0.06 0.09 -0.15 -0.04 1.46 1.42 2dktA12 LYS 134 HG3 0.03 0.01 -0.08 -0.04 1.46 1.37 2dktA12 LYS 134 HD2 0.03 -0.00 0.01 -0.04 1.69 1.68 2dktA12 LYS 134 HD3 0.06 -0.08 0.12 -0.04 1.68 1.74 2dktA12 LYS 134 HE2 0.03 0.05 0.02 -0.04 2.99 3.06 2dktA12 LYS 134 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 2dktA12 CYS 135 H 0.04 0.06 0.09 -0.55 8.50 8.14 2dktA12 CYS 135 HA 0.10 0.19 0.74 -0.75 4.58 4.85 2dktA12 CYS 135 HB2 0.04 -0.13 0.14 -0.04 2.97 2.98 2dktA12 CYS 135 HB3 0.06 0.02 -0.19 -0.04 2.97 2.81 2dktA12 ILE 136 H 0.02 -0.05 0.09 -0.55 8.25 7.76 2dktA12 ILE 136 HA 0.02 0.09 0.32 -0.75 4.18 3.85 2dktA12 ILE 136 HB 0.01 0.05 -0.06 -0.04 1.89 1.84 2dktA12 ILE 136 HG12 0.01 0.04 0.05 -0.04 1.49 1.55 2dktA12 ILE 136 HG13 0.01 -0.05 0.10 -0.04 1.21 1.24 2dktA12 ILE 136 HG23 0.01 0.06 0.12 -0.04 0.93 1.07 2dktA12 ILE 136 HD13 0.00 -0.00 0.04 -0.04 0.88 0.88 2dktA12 GLU 137 H 0.01 0.11 0.16 -0.55 8.60 8.33 2dktA12 GLU 137 HA 0.01 0.21 0.93 -0.75 4.29 4.70 2dktA12 GLU 137 HB2 0.01 0.05 0.03 -0.04 2.09 2.14 2dktA12 GLU 137 HB3 0.01 0.05 -0.00 -0.04 1.99 2.00 2dktA12 GLU 137 HG2 0.01 -0.07 0.11 -0.04 2.34 2.34 2dktA12 GLU 137 HG3 0.01 0.01 -0.05 -0.04 2.34 2.26 2dktA12 SER 138 H 0.01 0.26 0.16 -0.55 8.46 8.34 2dktA12 SER 138 HA 0.00 0.16 0.71 -0.75 4.49 4.61 2dktA12 SER 138 HB2 0.00 0.01 -0.08 -0.04 3.95 3.84 2dktA12 SER 138 HB3 0.00 -0.08 0.07 -0.04 3.93 3.88 2dktA12 GLY 139 H 0.00 0.06 0.07 -0.55 8.43 8.01 2dktA12 GLY 139 HA2 0.00 0.00 0.39 -0.51 4.01 3.89 2dktA12 GLY 139 HA3 0.00 0.22 0.75 -0.51 4.01 4.48 2dktA12 PRO 140 HA 0.00 0.08 0.40 -0.51 4.44 4.41 2dktA12 PRO 140 HB2 0.00 0.04 -0.00 -0.04 2.28 2.27 2dktA12 PRO 140 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2dktA12 PRO 140 HG2 0.00 0.05 0.06 -0.04 2.03 2.10 2dktA12 PRO 140 HG3 0.00 0.04 0.08 -0.04 2.03 2.10 2dktA12 PRO 140 HD2 0.00 0.13 0.24 -0.04 3.68 4.01 2dktA12 PRO 140 HD3 0.00 0.10 0.18 -0.04 3.65 3.89 2dktA12 SER 141 H 0.00 0.07 -0.23 -0.55 8.46 7.76 2dktA12 SER 141 HA 0.00 0.12 0.86 -0.75 4.49 4.72 2dktA12 SER 141 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 2dktA12 SER 141 HB3 0.00 0.08 0.02 -0.04 3.93 3.99 2dktA12 SER 142 H 0.00 0.05 0.11 -0.55 8.46 8.08 2dktA12 SER 142 HA 0.00 0.10 0.31 -0.75 4.49 4.15 2dktA12 SER 142 HB2 0.00 -0.00 0.11 -0.04 3.95 4.02 2dktA12 SER 142 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 2dktA12 GLY 143 H 0.00 0.20 0.06 -0.55 8.43 8.14 2dktA12 GLY 143 HA2 0.00 0.06 0.18 -0.51 4.01 3.74 2dktA12 GLY 143 HA3 0.01 0.16 0.26 -0.51 4.01 3.92