============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 2 0.900 -21.325 6.344 -34.800 -99.200 -91.000 PHE 6 1.000 -18.641 18.208 -30.840 -99.200 -91.000 PHE 29 1.000 -23.414 0.836 -1.452 -99.200 -91.000 TYR 34 0.840 -9.291 9.189 -14.359 -99.200 -91.000 TRP 41 1.040 -7.707 3.570 -8.476 -99.200 -91.000 TRP6 41 1.020 -7.547 3.151 -6.158 -99.200 -91.000 HIS 56 0.900 -19.849 15.826 -5.799 -99.200 -91.000 PHE 59 1.000 -26.688 1.386 -7.936 -99.200 -91.000 PHE 77 1.000 -15.799 1.304 4.834 -99.200 -91.000 HIS 103 0.900 6.419 7.450 -18.861 -99.200 -91.000 PHE 110 1.000 13.944 12.088 -4.721 -99.200 -91.000 TYR 130 0.840 1.509 -0.075 7.991 -99.200 -91.000 HIS 143 0.900 20.730 11.797 -5.976 -99.200 -91.000 TYR 144 0.840 20.781 2.834 -9.166 -99.200 -91.000 HIS 173 0.900 3.875 -12.598 2.822 -99.200 -91.000 PHE 178 1.000 -7.027 -18.875 -2.420 -99.200 -91.000 TYR 204 0.840 -8.373 -20.765 -14.607 -99.200 -91.000 PHE 219 1.000 0.863 -9.734 7.052 -99.200 -91.000 PHE 251 1.000 -9.329 -18.515 -19.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kdoA12 GLY 1 HA2 0.03 -0.05 0.10 -0.51 4.01 3.59 2kdoA12 GLY 1 HA3 0.03 -0.04 0.15 -0.51 4.01 3.64 2kdoA12 HIS 2 H 0.13 0.08 0.01 -0.55 8.41 8.08 2kdoA12 HIS 2 HA -0.00 0.00 0.44 -0.75 4.63 4.32 2kdoA12 HIS 2 HB2 0.00 -0.03 0.09 -0.04 3.26 3.29 2kdoA12 HIS 2 HB3 0.01 0.06 -0.14 -0.04 3.20 3.09 2kdoA12 HIS 2 HD2 0.00 0.01 0.01 -0.04 6.97 6.94 2kdoA12 HIS 2 HE1 0.01 -0.03 0.05 -0.04 7.75 7.74 2kdoA12 MET 3 H -0.25 0.10 0.17 -0.55 8.47 7.95 2kdoA12 MET 3 HA -0.06 0.12 0.37 -0.75 4.52 4.20 2kdoA12 MET 3 HB2 -0.19 -0.08 0.18 -0.04 2.15 2.02 2kdoA12 MET 3 HB3 -0.09 -0.00 -0.01 -0.04 2.03 1.89 2kdoA12 MET 3 HG2 -0.08 0.07 0.10 -0.04 2.63 2.68 2kdoA12 MET 3 HG3 -0.07 -0.03 0.05 -0.04 2.56 2.47 2kdoA12 MET 3 HE3 -0.03 0.01 0.01 -0.04 2.10 2.05 2kdoA12 SER 4 H -0.24 0.05 -0.12 -0.55 8.46 7.60 2kdoA12 SER 4 HA 0.00 0.15 0.77 -0.75 4.49 4.66 2kdoA12 SER 4 HB2 0.06 -0.01 0.14 -0.04 3.95 4.10 2kdoA12 SER 4 HB3 0.04 0.01 0.03 -0.04 3.93 3.96 2kdoA12 ILE 5 H 0.03 0.31 0.03 -0.55 8.25 8.07 2kdoA12 ILE 5 HA 0.13 0.03 0.56 -0.75 4.18 4.14 2kdoA12 ILE 5 HB 0.15 0.04 -0.21 -0.04 1.89 1.82 2kdoA12 ILE 5 HG12 0.05 -0.00 -0.11 -0.04 1.49 1.38 2kdoA12 ILE 5 HG13 0.07 0.02 -0.44 -0.04 1.21 0.82 2kdoA12 ILE 5 HG23 0.04 0.04 -0.07 -0.04 0.93 0.89 2kdoA12 ILE 5 HD13 0.04 -0.02 0.02 -0.04 0.88 0.88 2kdoA12 PHE 6 H 0.20 0.15 0.05 -0.55 8.34 8.19 2kdoA12 PHE 6 HA 0.01 0.10 0.69 -0.75 4.62 4.67 2kdoA12 PHE 6 HB2 0.01 -0.02 0.09 -0.04 3.15 3.19 2kdoA12 PHE 6 HB3 0.01 0.01 0.14 -0.04 3.06 3.18 2kdoA12 PHE 6 HD2 0.01 0.00 -0.17 -0.04 7.28 7.07 2kdoA12 PHE 6 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 2kdoA12 PHE 6 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 2kdoA12 THR 7 H -0.10 0.26 0.10 -0.55 8.28 7.99 2kdoA12 THR 7 HA 0.13 0.16 0.72 -0.75 4.39 4.65 2kdoA12 THR 7 HB 0.02 -0.02 -0.10 -0.04 4.32 4.17 2kdoA12 THR 7 HG23 0.05 0.03 -0.07 -0.04 1.22 1.19 2kdoA12 PRO 8 HA 0.04 0.05 0.42 -0.51 4.44 4.44 2kdoA12 PRO 8 HB2 0.05 -0.03 0.03 -0.04 2.28 2.29 2kdoA12 PRO 8 HB3 0.12 0.05 0.07 -0.04 2.02 2.21 2kdoA12 PRO 8 HG2 0.06 -0.05 0.12 -0.04 2.03 2.12 2kdoA12 PRO 8 HG3 0.09 0.07 0.06 -0.04 2.03 2.21 2kdoA12 PRO 8 HD2 0.11 0.14 0.17 -0.04 3.68 4.05 2kdoA12 PRO 8 HD3 0.27 0.14 -0.00 -0.04 3.65 4.01 2kdoA12 THR 9 H -0.01 0.24 0.22 -0.55 8.28 8.18 2kdoA12 THR 9 HA 0.02 0.04 0.89 -0.75 4.39 4.59 2kdoA12 THR 9 HB 0.01 0.01 0.02 -0.04 4.32 4.32 2kdoA12 THR 9 HG23 0.00 0.03 -0.16 -0.04 1.22 1.05 2kdoA12 ASN 10 H 0.02 0.11 -0.06 -0.55 8.53 8.05 2kdoA12 ASN 10 HA 0.01 0.25 0.89 -0.75 4.76 5.16 2kdoA12 ASN 10 HB2 0.01 0.01 -0.19 -0.04 2.88 2.67 2kdoA12 ASN 10 HB3 0.01 -0.21 0.08 -0.04 2.79 2.63 2kdoA12 ASN 10 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 2kdoA12 ASN 10 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 2kdoA12 GLN 11 H 0.01 0.07 -0.05 -0.55 8.47 7.95 2kdoA12 GLN 11 HA 0.00 0.27 0.86 -0.75 4.36 4.74 2kdoA12 GLN 11 HB2 -0.01 0.01 0.14 -0.04 2.15 2.25 2kdoA12 GLN 11 HB3 -0.02 0.05 0.17 -0.04 2.02 2.18 2kdoA12 GLN 11 HG2 -0.01 0.06 -0.06 -0.04 2.40 2.36 2kdoA12 GLN 11 HG3 0.00 -0.07 -0.54 -0.04 2.39 1.74 2kdoA12 GLN 11 HE21 0.00 0.01 -0.08 -0.04 6.97 6.86 2kdoA12 GLN 11 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 2kdoA12 ILE 12 H -0.02 0.14 0.10 -0.55 8.25 7.93 2kdoA12 ILE 12 HA -0.02 0.10 0.51 -0.75 4.18 4.02 2kdoA12 ILE 12 HB -0.02 -0.05 0.24 -0.04 1.89 2.02 2kdoA12 ILE 12 HG12 -0.04 0.10 0.04 -0.04 1.49 1.54 2kdoA12 ILE 12 HG13 -0.03 -0.11 0.10 -0.04 1.21 1.13 2kdoA12 ILE 12 HG23 -0.05 -0.01 -0.03 -0.04 0.93 0.81 2kdoA12 ILE 12 HD13 -0.02 0.02 0.08 -0.04 0.88 0.92 2kdoA12 ARG 13 H -0.00 0.30 0.30 -0.55 8.46 8.51 2kdoA12 ARG 13 HA -0.01 0.24 0.75 -0.75 4.34 4.57 2kdoA12 ARG 13 HB2 0.01 0.03 0.04 -0.04 1.90 1.94 2kdoA12 ARG 13 HB3 0.01 -0.19 0.22 -0.04 1.80 1.80 2kdoA12 ARG 13 HG2 0.01 -0.08 -0.49 -0.04 1.67 1.08 2kdoA12 ARG 13 HG3 0.02 0.05 -0.07 -0.04 1.67 1.63 2kdoA12 ARG 13 HD2 0.01 -0.05 0.08 -0.04 3.22 3.22 2kdoA12 ARG 13 HD3 0.00 0.19 0.14 -0.04 3.22 3.51 2kdoA12 LEU 14 H 0.00 0.20 0.15 -0.55 8.37 8.17 2kdoA12 LEU 14 HA -0.01 0.24 0.88 -0.75 4.35 4.71 2kdoA12 LEU 14 HB2 -0.01 -0.02 0.00 -0.04 1.64 1.57 2kdoA12 LEU 14 HB3 -0.00 0.05 0.06 -0.04 1.64 1.71 2kdoA12 LEU 14 HG -0.01 0.02 0.10 -0.04 1.64 1.71 2kdoA12 LEU 14 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.83 2kdoA12 LEU 14 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 2kdoA12 THR 15 H 0.01 -0.04 -0.01 -0.55 8.28 7.69 2kdoA12 THR 15 HA 0.01 0.28 0.88 -0.75 4.39 4.81 2kdoA12 THR 15 HB 0.03 0.06 -0.15 -0.04 4.32 4.21 2kdoA12 THR 15 HG23 0.03 0.00 -0.01 -0.04 1.22 1.21 2kdoA12 ASN 16 H 0.02 -0.06 -0.03 -0.55 8.53 7.91 2kdoA12 ASN 16 HA 0.02 0.26 0.66 -0.75 4.76 4.94 2kdoA12 ASN 16 HB2 0.05 -0.04 0.18 -0.04 2.88 3.02 2kdoA12 ASN 16 HB3 0.03 -0.00 0.05 -0.04 2.79 2.82 2kdoA12 ASN 16 HD21 0.09 -0.03 -0.02 -0.04 7.03 7.03 2kdoA12 ASN 16 HD22 0.06 0.28 -0.00 -0.04 7.74 8.03 2kdoA12 VAL 17 H 0.01 0.04 -0.72 -0.55 8.24 7.02 2kdoA12 VAL 17 HA 0.04 0.32 0.56 -0.75 4.13 4.29 2kdoA12 VAL 17 HB 0.00 0.00 -0.04 -0.04 2.12 2.04 2kdoA12 VAL 17 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.77 2kdoA12 VAL 17 HG23 -0.00 -0.04 -0.25 -0.04 0.95 0.62 2kdoA12 ALA 18 H 0.02 0.59 0.28 -0.55 8.40 8.74 2kdoA12 ALA 18 HA -0.01 0.17 0.86 -0.75 4.34 4.61 2kdoA12 ALA 18 HB3 -0.01 -0.00 -0.07 -0.04 1.41 1.28 2kdoA12 VAL 19 H -0.01 0.19 0.11 -0.55 8.24 7.98 2kdoA12 VAL 19 HA -0.02 0.23 0.79 -0.75 4.13 4.37 2kdoA12 VAL 19 HB -0.03 0.00 0.21 -0.04 2.12 2.26 2kdoA12 VAL 19 HG13 -0.08 0.00 -0.11 -0.04 0.97 0.75 2kdoA12 VAL 19 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.86 2kdoA12 VAL 20 H 0.00 0.47 0.31 -0.55 8.24 8.47 2kdoA12 VAL 20 HA 0.02 0.41 1.07 -0.75 4.13 4.87 2kdoA12 VAL 20 HB 0.03 -0.09 -0.04 -0.04 2.12 1.98 2kdoA12 VAL 20 HG13 0.02 -0.02 0.01 -0.04 0.97 0.94 2kdoA12 VAL 20 HG23 0.06 -0.01 -0.54 -0.04 0.95 0.42 2kdoA12 ARG 21 H 0.03 0.61 0.27 -0.55 8.46 8.81 2kdoA12 ARG 21 HA 0.08 0.18 1.16 -0.75 4.34 5.00 2kdoA12 ARG 21 HB2 0.06 0.01 -0.14 -0.04 1.90 1.80 2kdoA12 ARG 21 HB3 -0.00 -0.05 -0.12 -0.04 1.80 1.58 2kdoA12 ARG 21 HG2 0.00 0.09 0.06 -0.04 1.67 1.78 2kdoA12 ARG 21 HG3 0.02 -0.01 0.11 -0.04 1.67 1.75 2kdoA12 ARG 21 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.18 2kdoA12 ARG 21 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 2kdoA12 MET 22 H 0.13 0.88 0.39 -0.55 8.47 9.33 2kdoA12 MET 22 HA 0.07 0.10 1.04 -0.75 4.52 4.98 2kdoA12 MET 22 HB2 0.08 -0.04 -0.08 -0.04 2.15 2.07 2kdoA12 MET 22 HB3 0.14 -0.05 0.16 -0.04 2.03 2.24 2kdoA12 MET 22 HG2 0.09 -0.02 -0.50 -0.04 2.63 2.16 2kdoA12 MET 22 HG3 0.07 0.38 -0.31 -0.04 2.56 2.66 2kdoA12 MET 22 HE3 0.19 -0.03 -0.09 -0.04 2.10 2.13 2kdoA12 LYS 23 H 0.05 0.26 0.25 -0.55 8.42 8.43 2kdoA12 LYS 23 HA 0.02 0.03 0.93 -0.75 4.32 4.54 2kdoA12 LYS 23 HB2 0.03 0.01 0.20 -0.04 1.87 2.07 2kdoA12 LYS 23 HB3 0.02 0.13 0.04 -0.04 1.79 1.94 2kdoA12 LYS 23 HG2 0.02 0.01 -0.00 -0.04 1.46 1.45 2kdoA12 LYS 23 HG3 0.02 -0.00 0.00 -0.04 1.46 1.43 2kdoA12 LYS 23 HD2 0.05 -0.06 -0.37 -0.04 1.69 1.27 2kdoA12 LYS 23 HD3 0.04 0.05 -0.09 -0.04 1.68 1.63 2kdoA12 LYS 23 HE2 0.04 -0.01 -0.08 -0.04 2.99 2.89 2kdoA12 LYS 23 HE3 0.04 -0.04 -0.11 -0.04 2.99 2.84 2kdoA12 ARG 24 H -0.01 0.45 0.34 -0.55 8.46 8.68 2kdoA12 ARG 24 HA 0.03 0.25 0.90 -0.75 4.34 4.77 2kdoA12 ARG 24 HB2 0.00 0.09 0.15 -0.04 1.90 2.10 2kdoA12 ARG 24 HB3 0.05 -0.20 0.22 -0.04 1.80 1.83 2kdoA12 ARG 24 HG2 0.08 -0.00 -0.28 -0.04 1.67 1.42 2kdoA12 ARG 24 HG3 0.14 -0.05 -0.10 -0.04 1.67 1.62 2kdoA12 ARG 24 HD2 0.06 0.14 -0.03 -0.04 3.22 3.35 2kdoA12 ARG 24 HD3 0.08 -0.02 -0.14 -0.04 3.22 3.10 2kdoA12 ALA 25 H 0.02 0.09 0.17 -0.55 8.40 8.13 2kdoA12 ALA 25 HA 0.00 0.18 0.53 -0.75 4.34 4.30 2kdoA12 ALA 25 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 2kdoA12 GLY 26 H -0.01 0.05 0.08 -0.55 8.43 8.01 2kdoA12 GLY 26 HA2 -0.03 0.27 0.88 -0.51 4.01 4.62 2kdoA12 GLY 26 HA3 -0.02 0.00 0.33 -0.51 4.01 3.81 2kdoA12 LYS 27 H -0.06 0.16 -0.14 -0.55 8.42 7.83 2kdoA12 LYS 27 HA -0.20 0.16 0.59 -0.75 4.32 4.12 2kdoA12 LYS 27 HB2 -0.09 -0.01 -0.30 -0.04 1.87 1.43 2kdoA12 LYS 27 HB3 -0.20 -0.02 -0.09 -0.04 1.79 1.44 2kdoA12 LYS 27 HG2 -0.87 0.04 0.05 -0.04 1.46 0.65 2kdoA12 LYS 27 HG3 -0.29 0.06 0.18 -0.04 1.46 1.36 2kdoA12 LYS 27 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.61 2kdoA12 LYS 27 HD3 0.11 -0.02 -0.05 -0.04 1.68 1.69 2kdoA12 LYS 27 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 2kdoA12 LYS 27 HE3 -0.10 0.01 0.01 -0.04 2.99 2.87 2kdoA12 ARG 28 H -0.53 0.31 0.22 -0.55 8.46 7.91 2kdoA12 ARG 28 HA -0.15 0.23 0.86 -0.75 4.34 4.52 2kdoA12 ARG 28 HB2 0.04 0.08 0.02 -0.04 1.90 1.99 2kdoA12 ARG 28 HB3 -0.05 0.00 -0.12 -0.04 1.80 1.59 2kdoA12 ARG 28 HG2 -0.03 0.02 -0.11 -0.04 1.67 1.50 2kdoA12 ARG 28 HG3 0.13 -0.02 -0.10 -0.04 1.67 1.64 2kdoA12 ARG 28 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.10 2kdoA12 ARG 28 HD3 -0.11 -0.04 -0.18 -0.04 3.22 2.86 2kdoA12 PHE 29 H 0.11 0.61 0.33 -0.55 8.34 8.83 2kdoA12 PHE 29 HA 0.12 0.29 0.97 -0.75 4.62 5.25 2kdoA12 PHE 29 HB2 0.03 -0.02 0.07 -0.04 3.15 3.19 2kdoA12 PHE 29 HB3 0.06 -0.05 0.04 -0.04 3.06 3.07 2kdoA12 PHE 29 HD2 -0.04 0.16 -0.01 -0.04 7.28 7.35 2kdoA12 PHE 29 HE2 -0.04 -0.02 -0.10 -0.04 7.38 7.18 2kdoA12 PHE 29 HZ -0.03 0.00 -0.08 -0.04 7.32 7.18 2kdoA12 GLU 30 H 0.67 0.20 0.29 -0.55 8.60 9.21 2kdoA12 GLU 30 HA 0.14 0.29 1.05 -0.75 4.29 5.01 2kdoA12 GLU 30 HB2 -0.03 0.17 -0.08 -0.04 2.09 2.11 2kdoA12 GLU 30 HB3 0.05 -0.07 -0.16 -0.04 1.99 1.77 2kdoA12 GLU 30 HG2 -0.62 -0.12 0.03 -0.04 2.34 1.58 2kdoA12 GLU 30 HG3 -0.21 0.05 -0.21 -0.04 2.34 1.93 2kdoA12 ILE 31 H 0.04 0.58 0.35 -0.55 8.25 8.67 2kdoA12 ILE 31 HA 0.04 0.26 0.89 -0.75 4.18 4.61 2kdoA12 ILE 31 HB 0.01 -0.04 0.11 -0.04 1.89 1.92 2kdoA12 ILE 31 HG12 0.03 -0.01 -0.09 -0.04 1.49 1.38 2kdoA12 ILE 31 HG13 0.01 0.03 -0.13 -0.04 1.21 1.08 2kdoA12 ILE 31 HG23 0.04 -0.00 -0.21 -0.04 0.93 0.71 2kdoA12 ILE 31 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.68 2kdoA12 ALA 32 H -0.00 0.26 0.20 -0.55 8.40 8.31 2kdoA12 ALA 32 HA -0.00 0.43 1.14 -0.75 4.34 5.16 2kdoA12 ALA 32 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 2kdoA12 CYS 33 H 0.02 0.40 0.26 -0.55 8.50 8.63 2kdoA12 CYS 33 HA 0.04 0.01 1.08 -0.75 4.58 4.96 2kdoA12 CYS 33 HB2 0.17 0.07 0.17 -0.04 2.97 3.34 2kdoA12 CYS 33 HB3 0.01 -0.09 -0.06 -0.04 2.97 2.79 2kdoA12 TYR 34 H 0.40 0.29 0.25 -0.55 8.29 8.67 2kdoA12 TYR 34 HA -0.01 0.21 0.58 -0.75 4.56 4.59 2kdoA12 TYR 34 HB2 0.00 -0.02 0.09 -0.04 3.06 3.09 2kdoA12 TYR 34 HB3 -0.01 0.01 0.11 -0.04 2.98 3.06 2kdoA12 TYR 34 HD2 0.00 -0.06 0.07 -0.04 7.15 7.12 2kdoA12 TYR 34 HE2 0.04 -0.04 -0.05 -0.04 6.85 6.76 2kdoA12 LYS 35 H 0.02 0.55 0.28 -0.55 8.42 8.72 2kdoA12 LYS 35 HA -0.10 0.14 0.57 -0.75 4.32 4.18 2kdoA12 LYS 35 HB2 -0.02 0.10 -0.28 -0.04 1.87 1.63 2kdoA12 LYS 35 HB3 -0.03 -0.05 0.01 -0.04 1.79 1.67 2kdoA12 LYS 35 HG2 -0.05 -0.09 -0.20 -0.04 1.46 1.08 2kdoA12 LYS 35 HG3 -0.04 0.13 0.02 -0.04 1.46 1.52 2kdoA12 LYS 35 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 2kdoA12 LYS 35 HD3 -0.01 0.09 -0.04 -0.04 1.68 1.67 2kdoA12 LYS 35 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2kdoA12 LYS 35 HE3 -0.02 -0.05 -0.08 -0.04 2.99 2.81 2kdoA12 ASN 36 H -0.08 0.08 0.03 -0.55 8.53 8.02 2kdoA12 ASN 36 HA -0.09 0.03 0.38 -0.75 4.76 4.33 2kdoA12 ASN 36 HB2 -0.01 0.03 0.08 -0.04 2.88 2.94 2kdoA12 ASN 36 HB3 0.02 0.01 0.04 -0.04 2.79 2.81 2kdoA12 ASN 36 HD21 0.04 0.00 -0.07 -0.04 7.03 6.96 2kdoA12 ASN 36 HD22 0.01 0.01 -0.08 -0.04 7.74 7.65 2kdoA12 LYS 37 H -0.09 0.17 0.15 -0.55 8.42 8.09 2kdoA12 LYS 37 HA -0.06 0.12 0.37 -0.75 4.32 3.99 2kdoA12 LYS 37 HB2 0.02 -0.05 0.11 -0.04 1.87 1.91 2kdoA12 LYS 37 HB3 -0.01 0.02 -0.14 -0.04 1.79 1.63 2kdoA12 LYS 37 HG2 0.02 0.03 -0.85 -0.04 1.46 0.61 2kdoA12 LYS 37 HG3 0.15 -0.04 -0.10 -0.04 1.46 1.43 2kdoA12 LYS 37 HD2 0.07 -0.03 -0.18 -0.04 1.69 1.52 2kdoA12 LYS 37 HD3 0.03 0.02 -0.23 -0.04 1.68 1.46 2kdoA12 LYS 37 HE2 0.07 0.01 -0.11 -0.04 2.99 2.91 2kdoA12 LYS 37 HE3 0.12 0.03 -0.16 -0.04 2.99 2.94 2kdoA12 VAL 38 H -0.27 0.37 -0.46 -0.55 8.24 7.34 2kdoA12 VAL 38 HA -0.53 0.07 0.28 -0.75 4.13 3.20 2kdoA12 VAL 38 HB -0.41 0.35 -0.02 -0.04 2.12 2.00 2kdoA12 VAL 38 HG13 -0.05 0.01 -0.11 -0.04 0.97 0.79 2kdoA12 VAL 38 HG23 0.09 -0.05 -0.03 -0.04 0.95 0.92 2kdoA12 VAL 39 H -0.02 0.09 -0.35 -0.55 8.24 7.41 2kdoA12 VAL 39 HA 0.09 0.19 0.50 -0.75 4.13 4.15 2kdoA12 VAL 39 HB 0.01 -0.02 0.10 -0.04 2.12 2.16 2kdoA12 VAL 39 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.85 2kdoA12 VAL 39 HG23 -0.03 0.02 0.08 -0.04 0.95 0.98 2kdoA12 GLY 40 H 0.09 0.49 -0.57 -0.55 8.43 7.88 2kdoA12 GLY 40 HA2 0.04 0.09 0.36 -0.51 4.01 4.00 2kdoA12 GLY 40 HA3 0.12 0.14 0.28 -0.51 4.01 4.04 2kdoA12 TRP 41 H 0.36 0.37 -0.34 -0.55 7.97 7.82 2kdoA12 TRP 41 HA 0.05 0.04 0.54 -0.75 4.62 4.50 2kdoA12 TRP 41 HB2 0.06 -0.04 0.04 -0.04 3.23 3.25 2kdoA12 TRP 41 HB3 0.11 0.05 0.07 -0.04 3.23 3.42 2kdoA12 TRP 41 HD1 0.06 0.35 0.14 -0.04 7.22 7.72 2kdoA12 TRP 41 HE1 0.03 0.36 0.05 -0.04 10.20 10.60 2kdoA12 TRP 41 HE3 0.03 -0.08 -0.06 -0.04 7.59 7.44 2kdoA12 TRP 41 HZ2 0.02 0.04 -0.44 -0.04 7.44 7.01 2kdoA12 TRP 41 HZ3 0.02 -0.06 -0.04 -0.04 7.13 7.01 2kdoA12 TRP 41 HH2 0.01 0.11 -0.03 -0.04 7.19 7.25 2kdoA12 ARG 42 H -0.44 0.19 -0.23 -0.55 8.46 7.43 2kdoA12 ARG 42 HA -1.21 0.10 0.42 -0.75 4.34 2.90 2kdoA12 ARG 42 HB2 -0.66 0.02 0.14 -0.04 1.90 1.36 2kdoA12 ARG 42 HB3 -0.29 0.09 0.11 -0.04 1.80 1.67 2kdoA12 ARG 42 HG2 -0.20 0.01 0.04 -0.04 1.67 1.48 2kdoA12 ARG 42 HG3 -0.32 -0.03 0.12 -0.04 1.67 1.40 2kdoA12 ARG 42 HD2 -0.20 0.13 0.11 -0.04 3.22 3.22 2kdoA12 ARG 42 HD3 -0.64 -0.09 0.08 -0.04 3.22 2.53 2kdoA12 SER 43 H -0.16 0.10 -0.47 -0.55 8.46 7.38 2kdoA12 SER 43 HA -0.11 0.20 0.77 -0.75 4.49 4.61 2kdoA12 SER 43 HB2 -0.03 -0.02 0.04 -0.04 3.95 3.90 2kdoA12 SER 43 HB3 -0.06 0.02 0.02 -0.04 3.93 3.87 2kdoA12 GLY 44 H -0.07 0.12 -0.45 -0.55 8.43 7.48 2kdoA12 GLY 44 HA2 0.05 0.01 0.33 -0.51 4.01 3.88 2kdoA12 GLY 44 HA3 -0.00 0.04 0.41 -0.51 4.01 3.96 2kdoA12 VAL 45 H 0.05 0.55 0.16 -0.55 8.24 8.45 2kdoA12 VAL 45 HA 0.03 0.18 0.91 -0.75 4.13 4.50 2kdoA12 VAL 45 HB 0.06 -0.07 0.04 -0.04 2.12 2.10 2kdoA12 VAL 45 HG13 0.06 -0.01 0.10 -0.04 0.97 1.08 2kdoA12 VAL 45 HG23 0.02 0.00 -0.20 -0.04 0.95 0.73 2kdoA12 GLU 46 H 0.11 0.11 -0.02 -0.55 8.60 8.25 2kdoA12 GLU 46 HA 0.10 0.16 0.51 -0.75 4.29 4.30 2kdoA12 GLU 46 HB2 0.22 -0.04 -0.28 -0.04 2.09 1.95 2kdoA12 GLU 46 HB3 0.18 -0.12 0.04 -0.04 1.99 2.05 2kdoA12 GLU 46 HG2 0.14 -0.05 -0.11 -0.04 2.34 2.28 2kdoA12 GLU 46 HG3 0.29 0.12 -0.01 -0.04 2.34 2.70 2kdoA12 LYS 47 H 0.07 0.08 0.02 -0.55 8.42 8.03 2kdoA12 LYS 47 HA 0.04 0.15 0.46 -0.75 4.32 4.21 2kdoA12 LYS 47 HB2 -0.01 -0.16 0.16 -0.04 1.87 1.82 2kdoA12 LYS 47 HB3 0.01 0.05 0.05 -0.04 1.79 1.86 2kdoA12 LYS 47 HG2 -0.05 0.02 -0.19 -0.04 1.46 1.19 2kdoA12 LYS 47 HG3 -0.08 -0.03 -0.06 -0.04 1.46 1.25 2kdoA12 LYS 47 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 2kdoA12 LYS 47 HD3 -0.12 0.03 -0.07 -0.04 1.68 1.48 2kdoA12 LYS 47 HE2 -0.08 0.05 -0.05 -0.04 2.99 2.87 2kdoA12 LYS 47 HE3 -0.14 0.01 -0.09 -0.04 2.99 2.73 2kdoA12 ASP 48 H 0.01 0.09 0.11 -0.55 8.40 8.06 2kdoA12 ASP 48 HA 0.04 0.17 0.42 -0.75 4.63 4.51 2kdoA12 ASP 48 HB2 0.01 0.10 0.13 -0.04 2.71 2.91 2kdoA12 ASP 48 HB3 -0.02 -0.06 0.07 -0.04 2.70 2.65 2kdoA12 LEU 49 H -0.00 0.23 0.16 -0.55 8.37 8.21 2kdoA12 LEU 49 HA -0.13 0.15 0.36 -0.75 4.35 3.97 2kdoA12 LEU 49 HB2 -0.13 0.10 0.12 -0.04 1.64 1.69 2kdoA12 LEU 49 HB3 -0.14 -0.03 0.00 -0.04 1.64 1.43 2kdoA12 LEU 49 HG -0.33 -0.08 -0.02 -0.04 1.64 1.16 2kdoA12 LEU 49 HD13 -0.87 0.03 -0.04 -0.04 0.93 0.02 2kdoA12 LEU 49 HD23 -0.50 0.02 -0.13 -0.04 0.89 0.25 2kdoA12 ASP 50 H -0.05 0.04 -0.38 -0.55 8.40 7.46 2kdoA12 ASP 50 HA -0.06 0.08 0.37 -0.75 4.63 4.26 2kdoA12 ASP 50 HB2 -0.03 -0.06 0.06 -0.04 2.71 2.64 2kdoA12 ASP 50 HB3 -0.03 0.06 -0.08 -0.04 2.70 2.60 2kdoA12 GLU 51 H -0.08 0.24 -0.41 -0.55 8.60 7.81 2kdoA12 GLU 51 HA -0.08 0.17 0.55 -0.75 4.29 4.18 2kdoA12 GLU 51 HB2 -0.11 0.11 -0.00 -0.04 2.09 2.05 2kdoA12 GLU 51 HB3 -0.13 0.02 -0.03 -0.04 1.99 1.81 2kdoA12 GLU 51 HG2 -0.05 0.05 -0.05 -0.04 2.34 2.25 2kdoA12 GLU 51 HG3 -0.04 -0.11 -0.04 -0.04 2.34 2.11 2kdoA12 VAL 52 H -0.15 0.06 -0.36 -0.55 8.24 7.25 2kdoA12 VAL 52 HA -0.49 0.05 0.42 -0.75 4.13 3.36 2kdoA12 VAL 52 HB -0.18 0.07 0.16 -0.04 2.12 2.13 2kdoA12 VAL 52 HG13 0.04 -0.00 -0.08 -0.04 0.97 0.89 2kdoA12 VAL 52 HG23 -0.09 0.04 -0.10 -0.04 0.95 0.76 2kdoA12 LEU 53 H -0.11 0.43 -0.24 -0.55 8.37 7.90 2kdoA12 LEU 53 HA -0.05 0.01 0.45 -0.75 4.35 4.01 2kdoA12 LEU 53 HB2 -0.10 0.01 0.02 -0.04 1.64 1.53 2kdoA12 LEU 53 HB3 -0.04 0.04 0.08 -0.04 1.64 1.67 2kdoA12 LEU 53 HG -0.05 -0.09 -0.13 -0.04 1.64 1.33 2kdoA12 LEU 53 HD13 0.03 -0.02 -0.35 -0.04 0.93 0.54 2kdoA12 LEU 53 HD23 -0.04 0.02 -0.14 -0.04 0.89 0.69 2kdoA12 GLN 54 H -0.03 0.24 0.34 -0.55 8.47 8.48 2kdoA12 GLN 54 HA -0.05 0.09 0.47 -0.75 4.36 4.11 2kdoA12 GLN 54 HB2 -0.01 0.06 0.17 -0.04 2.15 2.33 2kdoA12 GLN 54 HB3 -0.03 -0.01 0.01 -0.04 2.02 1.94 2kdoA12 GLN 54 HG2 -0.04 -0.06 -0.04 -0.04 2.40 2.22 2kdoA12 GLN 54 HG3 -0.03 0.12 -0.02 -0.04 2.39 2.42 2kdoA12 GLN 54 HE21 -0.00 0.19 0.06 -0.04 6.97 7.17 2kdoA12 GLN 54 HE22 0.03 -0.12 -0.08 -0.04 7.69 7.48 2kdoA12 THR 55 H -0.04 0.59 0.23 -0.55 8.28 8.50 2kdoA12 THR 55 HA -0.22 0.12 0.75 -0.75 4.39 4.29 2kdoA12 THR 55 HB -0.04 -0.09 0.25 -0.04 4.32 4.40 2kdoA12 THR 55 HG23 -0.08 0.00 -0.06 -0.04 1.22 1.04 2kdoA12 HIS 56 H -0.59 0.26 0.07 -0.55 8.41 7.61 2kdoA12 HIS 56 HA -0.02 0.08 0.54 -0.75 4.63 4.48 2kdoA12 HIS 56 HB2 -0.02 -0.08 0.16 -0.04 3.26 3.29 2kdoA12 HIS 56 HB3 -0.03 0.05 0.03 -0.04 3.20 3.22 2kdoA12 HIS 56 HD2 -0.00 -0.02 0.12 -0.04 6.97 7.02 2kdoA12 HIS 56 HE1 -0.01 0.01 0.06 -0.04 7.75 7.77 2kdoA12 SER 57 H 0.03 0.52 -0.16 -0.55 8.46 8.31 2kdoA12 SER 57 HA 0.07 0.09 0.65 -0.75 4.49 4.56 2kdoA12 SER 57 HB2 0.06 0.02 -0.04 -0.04 3.95 3.94 2kdoA12 SER 57 HB3 0.06 0.07 -0.07 -0.04 3.93 3.95 2kdoA12 VAL 58 H 0.06 0.21 0.16 -0.55 8.24 8.12 2kdoA12 VAL 58 HA 0.15 0.35 0.99 -0.75 4.13 4.87 2kdoA12 VAL 58 HB 0.02 -0.07 0.01 -0.04 2.12 2.04 2kdoA12 VAL 58 HG13 -0.03 0.01 -0.03 -0.04 0.97 0.88 2kdoA12 VAL 58 HG23 0.18 0.08 0.00 -0.04 0.95 1.17 2kdoA12 PHE 59 H 0.47 0.34 0.34 -0.55 8.34 8.93 2kdoA12 PHE 59 HA 0.07 0.07 0.90 -0.75 4.62 4.91 2kdoA12 PHE 59 HB2 0.04 0.01 0.01 -0.04 3.15 3.17 2kdoA12 PHE 59 HB3 0.05 0.08 0.08 -0.04 3.06 3.22 2kdoA12 PHE 59 HD2 0.05 -0.16 -0.02 -0.04 7.28 7.12 2kdoA12 PHE 59 HE2 -0.01 -0.22 -0.18 -0.04 7.38 6.93 2kdoA12 PHE 59 HZ -0.04 0.03 -0.15 -0.04 7.32 7.12 2kdoA12 VAL 60 H -0.08 0.71 0.30 -0.55 8.24 8.62 2kdoA12 VAL 60 HA -0.36 0.24 0.95 -0.75 4.13 4.20 2kdoA12 VAL 60 HB -0.09 -0.08 0.04 -0.04 2.12 1.95 2kdoA12 VAL 60 HG13 -0.10 0.01 -0.08 -0.04 0.97 0.75 2kdoA12 VAL 60 HG23 0.06 -0.01 -0.33 -0.04 0.95 0.63 2kdoA12 ASN 61 H -0.15 0.31 0.21 -0.55 8.53 8.35 2kdoA12 ASN 61 HA -0.17 0.19 0.74 -0.75 4.76 4.76 2kdoA12 ASN 61 HB2 -0.13 0.17 -0.16 -0.04 2.88 2.72 2kdoA12 ASN 61 HB3 -0.04 -0.08 0.12 -0.04 2.79 2.76 2kdoA12 ASN 61 HD21 -0.04 0.06 -0.01 -0.04 7.03 6.99 2kdoA12 ASN 61 HD22 -0.02 0.05 0.00 -0.04 7.74 7.73 2kdoA12 VAL 62 H 0.47 0.31 0.11 -0.55 8.24 8.58 2kdoA12 VAL 62 HA 0.20 0.09 0.51 -0.75 4.13 4.18 2kdoA12 VAL 62 HB 0.12 0.03 0.07 -0.04 2.12 2.29 2kdoA12 VAL 62 HG13 0.10 0.02 -0.07 -0.04 0.97 0.98 2kdoA12 VAL 62 HG23 0.02 0.03 0.03 -0.04 0.95 0.98 2kdoA12 SER 63 H 0.09 0.05 -0.23 -0.55 8.46 7.83 2kdoA12 SER 63 HA 0.04 0.14 0.35 -0.75 4.49 4.26 2kdoA12 SER 63 HB2 0.03 0.00 0.08 -0.04 3.95 4.02 2kdoA12 SER 63 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.89 2kdoA12 LYS 64 H 0.04 0.05 -0.42 -0.55 8.42 7.53 2kdoA12 LYS 64 HA 0.02 0.27 0.87 -0.75 4.32 4.72 2kdoA12 LYS 64 HB2 0.01 -0.04 -0.11 -0.04 1.87 1.69 2kdoA12 LYS 64 HB3 0.01 -0.03 -0.04 -0.04 1.79 1.69 2kdoA12 LYS 64 HG2 0.01 0.01 0.09 -0.04 1.46 1.53 2kdoA12 LYS 64 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 2kdoA12 LYS 64 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 2kdoA12 LYS 64 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 2kdoA12 LYS 64 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 2kdoA12 LYS 64 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 2kdoA12 GLY 65 H 0.06 0.00 -0.19 -0.55 8.43 7.76 2kdoA12 GLY 65 HA2 0.08 -0.01 0.30 -0.51 4.01 3.87 2kdoA12 GLY 65 HA3 0.04 0.11 0.49 -0.51 4.01 4.14 2kdoA12 GLN 66 H 0.05 0.49 0.09 -0.55 8.47 8.56 2kdoA12 GLN 66 HA 0.03 0.17 0.64 -0.75 4.36 4.45 2kdoA12 GLN 66 HB2 -0.02 -0.09 0.22 -0.04 2.15 2.23 2kdoA12 GLN 66 HB3 -0.01 0.02 -0.02 -0.04 2.02 1.97 2kdoA12 GLN 66 HG2 0.01 0.08 -0.16 -0.04 2.40 2.28 2kdoA12 GLN 66 HG3 -0.01 -0.01 -0.02 -0.04 2.39 2.31 2kdoA12 GLN 66 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.90 2kdoA12 GLN 66 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2kdoA12 VAL 67 H 0.04 0.26 0.22 -0.55 8.24 8.21 2kdoA12 VAL 67 HA 0.10 0.08 0.96 -0.75 4.13 4.52 2kdoA12 VAL 67 HB 0.05 -0.03 0.00 -0.04 2.12 2.10 2kdoA12 VAL 67 HG13 0.08 0.03 -0.11 -0.04 0.97 0.93 2kdoA12 VAL 67 HG23 0.07 0.04 -0.13 -0.04 0.95 0.89 2kdoA12 ALA 68 H 0.09 0.82 0.33 -0.55 8.40 9.09 2kdoA12 ALA 68 HA 0.04 0.10 0.91 -0.75 4.34 4.63 2kdoA12 ALA 68 HB3 0.06 0.03 -0.10 -0.04 1.41 1.35 2kdoA12 LYS 69 H 0.02 0.12 0.15 -0.55 8.42 8.16 2kdoA12 LYS 69 HA 0.02 0.33 0.92 -0.75 4.32 4.83 2kdoA12 LYS 69 HB2 0.01 0.08 0.10 -0.04 1.87 2.02 2kdoA12 LYS 69 HB3 0.00 -0.18 0.19 -0.04 1.79 1.76 2kdoA12 LYS 69 HG2 0.02 0.06 0.12 -0.04 1.46 1.62 2kdoA12 LYS 69 HG3 0.03 0.08 -0.09 -0.04 1.46 1.44 2kdoA12 LYS 69 HD2 0.00 -0.07 0.07 -0.04 1.69 1.65 2kdoA12 LYS 69 HD3 0.02 0.07 0.03 -0.04 1.68 1.76 2kdoA12 LYS 69 HE2 0.02 0.06 -0.00 -0.04 2.99 3.02 2kdoA12 LYS 69 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 2kdoA12 LYS 70 H -0.01 0.27 0.19 -0.55 8.42 8.31 2kdoA12 LYS 70 HA -0.02 0.09 0.38 -0.75 4.32 4.00 2kdoA12 LYS 70 HB2 -0.03 0.12 0.16 -0.04 1.87 2.08 2kdoA12 LYS 70 HB3 -0.03 0.04 0.18 -0.04 1.79 1.93 2kdoA12 LYS 70 HG2 -0.02 -0.03 -0.06 -0.04 1.46 1.32 2kdoA12 LYS 70 HG3 -0.02 0.07 0.01 -0.04 1.46 1.47 2kdoA12 LYS 70 HD2 -0.04 0.06 0.10 -0.04 1.69 1.77 2kdoA12 LYS 70 HD3 -0.02 -0.12 0.16 -0.04 1.68 1.66 2kdoA12 LYS 70 HE2 -0.02 0.04 0.03 -0.04 2.99 3.00 2kdoA12 LYS 70 HE3 -0.02 0.04 0.05 -0.04 2.99 3.02 2kdoA12 GLU 71 H -0.01 0.07 -0.26 -0.55 8.60 7.85 2kdoA12 GLU 71 HA -0.01 0.17 0.49 -0.75 4.29 4.19 2kdoA12 GLU 71 HB2 -0.00 0.09 0.09 -0.04 2.09 2.23 2kdoA12 GLU 71 HB3 -0.01 0.03 0.06 -0.04 1.99 2.02 2kdoA12 GLU 71 HG2 0.00 -0.06 -0.14 -0.04 2.34 2.10 2kdoA12 GLU 71 HG3 0.00 0.09 -0.04 -0.04 2.34 2.35 2kdoA12 ASP 72 H -0.01 0.32 -0.51 -0.55 8.40 7.65 2kdoA12 ASP 72 HA 0.01 0.29 0.92 -0.75 4.63 5.08 2kdoA12 ASP 72 HB2 0.01 -0.01 0.02 -0.04 2.71 2.69 2kdoA12 ASP 72 HB3 0.01 -0.02 0.12 -0.04 2.70 2.77 2kdoA12 LEU 73 H -0.03 0.54 0.10 -0.55 8.37 8.42 2kdoA12 LEU 73 HA -0.13 0.10 0.39 -0.75 4.35 3.96 2kdoA12 LEU 73 HB2 -0.10 0.01 -0.01 -0.04 1.64 1.49 2kdoA12 LEU 73 HB3 -0.15 0.03 -0.00 -0.04 1.64 1.48 2kdoA12 LEU 73 HG -0.04 0.00 0.12 -0.04 1.64 1.68 2kdoA12 LEU 73 HD13 -0.03 0.05 -0.24 -0.04 0.93 0.67 2kdoA12 LEU 73 HD23 -0.05 -0.01 -0.23 -0.04 0.89 0.56 2kdoA12 ILE 74 H -0.02 0.19 -0.48 -0.55 8.25 7.40 2kdoA12 ILE 74 HA 0.01 0.13 0.04 -0.75 4.18 3.60 2kdoA12 ILE 74 HB -0.01 0.07 -0.04 -0.04 1.89 1.87 2kdoA12 ILE 74 HG12 -0.02 0.10 -0.37 -0.04 1.49 1.16 2kdoA12 ILE 74 HG13 -0.01 -0.12 -0.15 -0.04 1.21 0.88 2kdoA12 ILE 74 HG23 -0.01 -0.03 -0.24 -0.04 0.93 0.60 2kdoA12 ILE 74 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.67 2kdoA12 SER 75 H -0.00 0.16 -0.61 -0.55 8.46 7.47 2kdoA12 SER 75 HA -0.01 0.15 0.53 -0.75 4.49 4.41 2kdoA12 SER 75 HB2 0.01 0.02 -0.07 -0.04 3.95 3.88 2kdoA12 SER 75 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 2kdoA12 ALA 76 H 0.01 0.07 -0.42 -0.55 8.40 7.51 2kdoA12 ALA 76 HA 0.08 0.11 0.54 -0.75 4.34 4.32 2kdoA12 ALA 76 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 2kdoA12 PHE 77 H 0.10 0.50 0.07 -0.55 8.34 8.46 2kdoA12 PHE 77 HA -0.01 0.20 0.73 -0.75 4.62 4.78 2kdoA12 PHE 77 HB2 -0.08 -0.02 0.03 -0.04 3.15 3.04 2kdoA12 PHE 77 HB3 -0.06 -0.08 0.14 -0.04 3.06 3.01 2kdoA12 PHE 77 HD2 -0.02 -0.04 -0.02 -0.04 7.28 7.16 2kdoA12 PHE 77 HE2 -0.00 -0.02 -0.04 -0.04 7.38 7.28 2kdoA12 PHE 77 HZ 0.00 0.01 -0.04 -0.04 7.32 7.24 2kdoA12 GLY 78 H 0.05 0.17 0.05 -0.55 8.43 8.14 2kdoA12 GLY 78 HA2 -0.08 0.25 0.32 -0.51 4.01 3.99 2kdoA12 GLY 78 HA3 -0.24 0.14 0.69 -0.51 4.01 4.10 2kdoA12 THR 79 H 0.07 0.09 0.02 -0.55 8.28 7.91 2kdoA12 THR 79 HA -0.00 0.20 0.80 -0.75 4.39 4.63 2kdoA12 THR 79 HB 0.16 -0.01 0.01 -0.04 4.32 4.44 2kdoA12 THR 79 HG23 0.04 -0.03 0.05 -0.04 1.22 1.23 2kdoA12 ASP 80 H 0.00 0.22 0.14 -0.55 8.40 8.21 2kdoA12 ASP 80 HA -0.01 0.19 0.61 -0.75 4.63 4.66 2kdoA12 ASP 80 HB2 -0.02 -0.01 0.16 -0.04 2.71 2.80 2kdoA12 ASP 80 HB3 -0.01 0.09 0.06 -0.04 2.70 2.79 2kdoA12 ASP 81 H 0.02 0.07 -0.46 -0.55 8.40 7.47 2kdoA12 ASP 81 HA -0.02 0.18 0.78 -0.75 4.63 4.82 2kdoA12 ASP 81 HB2 -0.00 0.10 0.03 -0.04 2.71 2.79 2kdoA12 ASP 81 HB3 0.01 -0.00 0.09 -0.04 2.70 2.76 2kdoA12 GLN 82 H -0.04 0.28 0.16 -0.55 8.47 8.33 2kdoA12 GLN 82 HA -0.05 0.12 0.32 -0.75 4.36 4.00 2kdoA12 GLN 82 HB2 -0.04 0.05 0.15 -0.04 2.15 2.26 2kdoA12 GLN 82 HB3 -0.03 0.07 -0.07 -0.04 2.02 1.94 2kdoA12 GLN 82 HG2 -0.03 0.01 -0.04 -0.04 2.40 2.30 2kdoA12 GLN 82 HG3 0.01 0.07 -0.03 -0.04 2.39 2.41 2kdoA12 GLN 82 HE21 0.02 0.06 -0.08 -0.04 6.97 6.93 2kdoA12 GLN 82 HE22 -0.02 0.02 -0.08 -0.04 7.69 7.57 2kdoA12 THR 83 H -0.04 0.09 -0.25 -0.55 8.28 7.53 2kdoA12 THR 83 HA -0.10 0.12 0.32 -0.75 4.39 3.98 2kdoA12 THR 83 HB -0.04 0.08 -0.09 -0.04 4.32 4.22 2kdoA12 THR 83 HG23 -0.08 0.02 -0.07 -0.04 1.22 1.05 2kdoA12 GLU 84 H -0.04 0.17 -0.41 -0.55 8.60 7.77 2kdoA12 GLU 84 HA -0.05 0.12 0.33 -0.75 4.29 3.94 2kdoA12 GLU 84 HB2 0.04 0.14 0.03 -0.04 2.09 2.25 2kdoA12 GLU 84 HB3 0.07 0.07 -0.01 -0.04 1.99 2.07 2kdoA12 GLU 84 HG2 0.02 -0.13 -0.04 -0.04 2.34 2.15 2kdoA12 GLU 84 HG3 0.08 -0.01 -0.01 -0.04 2.34 2.36 2kdoA12 ILE 85 H -0.10 0.16 -0.51 -0.55 8.25 7.25 2kdoA12 ILE 85 HA -0.26 0.16 0.54 -0.75 4.18 3.86 2kdoA12 ILE 85 HB -0.11 0.08 0.12 -0.04 1.89 1.94 2kdoA12 ILE 85 HG12 -0.07 0.13 -0.04 -0.04 1.49 1.47 2kdoA12 ILE 85 HG13 -0.11 -0.06 -0.08 -0.04 1.21 0.91 2kdoA12 ILE 85 HG23 -0.22 -0.00 -0.11 -0.04 0.93 0.56 2kdoA12 ILE 85 HD13 -0.13 0.03 -0.11 -0.04 0.88 0.63 2kdoA12 CYS 86 H -0.12 0.64 0.03 -0.55 8.50 8.51 2kdoA12 CYS 86 HA -0.10 0.04 0.37 -0.75 4.58 4.14 2kdoA12 CYS 86 HB2 -0.18 0.01 -0.03 -0.04 2.97 2.73 2kdoA12 CYS 86 HB3 -0.10 -0.00 0.02 -0.04 2.97 2.84 2kdoA12 LYS 87 H -0.17 0.41 -0.41 -0.55 8.42 7.69 2kdoA12 LYS 87 HA -0.42 0.04 0.28 -0.75 4.32 3.47 2kdoA12 LYS 87 HB2 -0.12 0.24 0.10 -0.04 1.87 2.05 2kdoA12 LYS 87 HB3 -0.05 0.07 -0.09 -0.04 1.79 1.68 2kdoA12 LYS 87 HG2 0.22 0.06 0.02 -0.04 1.46 1.72 2kdoA12 LYS 87 HG3 -0.10 -0.05 0.00 -0.04 1.46 1.27 2kdoA12 LYS 87 HD2 0.15 -0.01 -0.04 -0.04 1.69 1.75 2kdoA12 LYS 87 HD3 0.01 -0.08 -0.09 -0.04 1.68 1.48 2kdoA12 LYS 87 HE2 0.05 0.06 -0.07 -0.04 2.99 2.99 2kdoA12 LYS 87 HE3 0.12 0.04 -0.04 -0.04 2.99 3.07 2kdoA12 GLN 88 H -0.12 0.20 -0.87 -0.55 8.47 7.13 2kdoA12 GLN 88 HA 0.01 0.18 0.72 -0.75 4.36 4.51 2kdoA12 GLN 88 HB2 -0.18 0.18 0.17 -0.04 2.15 2.28 2kdoA12 GLN 88 HB3 -0.08 -0.01 -0.05 -0.04 2.02 1.83 2kdoA12 GLN 88 HG2 -0.15 0.00 -0.00 -0.04 2.40 2.20 2kdoA12 GLN 88 HG3 -0.26 0.05 -0.05 -0.04 2.39 2.09 2kdoA12 GLN 88 HE21 -0.72 0.48 0.06 -0.04 6.97 6.75 2kdoA12 GLN 88 HE22 -1.80 -0.11 -0.05 -0.04 7.69 5.68 2kdoA12 ILE 89 H -0.04 0.41 0.03 -0.55 8.25 8.10 2kdoA12 ILE 89 HA 0.06 0.06 0.19 -0.75 4.18 3.74 2kdoA12 ILE 89 HB 0.00 -0.00 -0.03 -0.04 1.89 1.82 2kdoA12 ILE 89 HG12 0.08 0.02 -0.04 -0.04 1.49 1.50 2kdoA12 ILE 89 HG13 -0.03 0.28 0.07 -0.04 1.21 1.49 2kdoA12 ILE 89 HG23 0.08 0.03 -0.17 -0.04 0.93 0.82 2kdoA12 ILE 89 HD13 0.04 -0.04 -0.25 -0.04 0.88 0.60 2kdoA12 LEU 90 H -0.00 0.54 -0.32 -0.55 8.37 8.04 2kdoA12 LEU 90 HA 0.14 0.02 0.23 -0.75 4.35 3.99 2kdoA12 LEU 90 HB2 -0.31 0.27 0.02 -0.04 1.64 1.58 2kdoA12 LEU 90 HB3 0.19 -0.00 -0.01 -0.04 1.64 1.78 2kdoA12 LEU 90 HG -0.52 -0.07 -0.06 -0.04 1.64 0.94 2kdoA12 LEU 90 HD13 0.16 0.00 -0.04 -0.04 0.93 1.01 2kdoA12 LEU 90 HD23 -0.10 -0.02 -0.13 -0.04 0.89 0.60 2kdoA12 THR 91 H 0.19 0.12 -0.81 -0.55 8.28 7.23 2kdoA12 THR 91 HA 0.18 0.20 0.73 -0.75 4.39 4.74 2kdoA12 THR 91 HB 0.31 -0.01 -0.11 -0.04 4.32 4.46 2kdoA12 THR 91 HG23 0.29 0.03 0.00 -0.04 1.22 1.50 2kdoA12 LYS 92 H 0.11 0.67 0.19 -0.55 8.42 8.84 2kdoA12 LYS 92 HA 0.06 0.19 0.72 -0.75 4.32 4.54 2kdoA12 LYS 92 HB2 0.05 -0.07 -0.03 -0.04 1.87 1.78 2kdoA12 LYS 92 HB3 0.05 -0.01 0.16 -0.04 1.79 1.95 2kdoA12 LYS 92 HG2 0.08 0.08 0.13 -0.04 1.46 1.71 2kdoA12 LYS 92 HG3 0.03 -0.10 0.04 -0.04 1.46 1.39 2kdoA12 LYS 92 HD2 0.05 0.01 0.02 -0.04 1.69 1.73 2kdoA12 LYS 92 HD3 0.06 0.06 -0.20 -0.04 1.68 1.57 2kdoA12 LYS 92 HE2 0.05 -0.05 0.00 -0.04 2.99 2.95 2kdoA12 LYS 92 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 2kdoA12 GLY 93 H 0.09 0.11 -0.43 -0.55 8.43 7.65 2kdoA12 GLY 93 HA2 0.06 0.14 0.95 -0.51 4.01 4.65 2kdoA12 GLY 93 HA3 0.07 -0.05 0.18 -0.51 4.01 3.69 2kdoA12 GLU 94 H 0.05 0.78 0.30 -0.55 8.60 9.18 2kdoA12 GLU 94 HA 0.04 0.16 0.77 -0.75 4.29 4.52 2kdoA12 GLU 94 HB2 0.03 0.02 0.13 -0.04 2.09 2.24 2kdoA12 GLU 94 HB3 0.03 -0.06 0.30 -0.04 1.99 2.22 2kdoA12 GLU 94 HG2 0.02 0.00 -0.19 -0.04 2.34 2.13 2kdoA12 GLU 94 HG3 0.03 0.03 0.02 -0.04 2.34 2.37 2kdoA12 VAL 95 H 0.06 0.33 0.12 -0.55 8.24 8.20 2kdoA12 VAL 95 HA 0.04 0.06 0.83 -0.75 4.13 4.30 2kdoA12 VAL 95 HB 0.10 0.02 -0.13 -0.04 2.12 2.07 2kdoA12 VAL 95 HG13 0.11 0.04 -0.01 -0.04 0.97 1.08 2kdoA12 VAL 95 HG23 0.07 -0.02 -0.31 -0.04 0.95 0.64 2kdoA12 GLN 96 H 0.01 0.14 -0.09 -0.55 8.47 8.00 2kdoA12 GLN 96 HA 0.00 0.10 0.53 -0.75 4.36 4.25 2kdoA12 GLN 96 HB2 -0.01 -0.09 0.18 -0.04 2.15 2.19 2kdoA12 GLN 96 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 2kdoA12 GLN 96 HG2 -0.00 0.14 -0.00 -0.04 2.40 2.49 2kdoA12 GLN 96 HG3 -0.01 -0.10 0.10 -0.04 2.39 2.34 2kdoA12 GLN 96 HE21 -0.00 0.50 0.20 -0.04 6.97 7.62 2kdoA12 GLN 96 HE22 0.00 -0.07 -0.03 -0.04 7.69 7.56 2kdoA12 VAL 97 H 0.01 0.38 0.26 -0.55 8.24 8.34 2kdoA12 VAL 97 HA -0.02 0.05 0.54 -0.75 4.13 3.95 2kdoA12 VAL 97 HB -0.00 -0.06 0.08 -0.04 2.12 2.09 2kdoA12 VAL 97 HG13 0.03 0.03 -0.06 -0.04 0.97 0.92 2kdoA12 VAL 97 HG23 0.01 0.03 0.00 -0.04 0.95 0.95 2kdoA12 SER 98 H -0.03 0.12 0.23 -0.55 8.46 8.23 2kdoA12 SER 98 HA -0.02 0.19 0.74 -0.75 4.49 4.65 2kdoA12 SER 98 HB2 -0.04 -0.12 -0.02 -0.04 3.95 3.72 2kdoA12 SER 98 HB3 -0.03 0.02 0.01 -0.04 3.93 3.89 2kdoA12 ASP 99 H -0.02 0.20 0.10 -0.55 8.40 8.13 2kdoA12 ASP 99 HA -0.01 0.08 0.56 -0.75 4.63 4.50 2kdoA12 ASP 99 HB2 -0.01 0.02 0.07 -0.04 2.71 2.74 2kdoA12 ASP 99 HB3 -0.01 0.03 0.10 -0.04 2.70 2.78 2kdoA12 LYS 100 H -0.02 0.35 0.28 -0.55 8.42 8.48 2kdoA12 LYS 100 HA -0.02 0.09 0.60 -0.75 4.32 4.24 2kdoA12 LYS 100 HB2 -0.03 0.04 -0.37 -0.04 1.87 1.47 2kdoA12 LYS 100 HB3 -0.03 -0.15 0.03 -0.04 1.79 1.60 2kdoA12 LYS 100 HG2 -0.02 -0.07 -0.05 -0.04 1.46 1.28 2kdoA12 LYS 100 HG3 -0.02 0.11 -0.05 -0.04 1.46 1.46 2kdoA12 LYS 100 HD2 -0.02 -0.00 0.16 -0.04 1.69 1.79 2kdoA12 LYS 100 HD3 -0.02 0.05 0.07 -0.04 1.68 1.73 2kdoA12 LYS 100 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 2kdoA12 LYS 100 HE3 -0.02 0.03 0.04 -0.04 2.99 3.00 2kdoA12 GLU 101 H -0.02 0.21 0.17 -0.55 8.60 8.41 2kdoA12 GLU 101 HA 0.00 0.19 0.91 -0.75 4.29 4.65 2kdoA12 GLU 101 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 2kdoA12 GLU 101 HB3 -0.00 0.01 -0.09 -0.04 1.99 1.87 2kdoA12 GLU 101 HG2 -0.06 0.01 -0.17 -0.04 2.34 2.08 2kdoA12 GLU 101 HG3 -0.03 0.02 -0.07 -0.04 2.34 2.22 2kdoA12 ARG 102 H 0.02 0.31 0.19 -0.55 8.46 8.43 2kdoA12 ARG 102 HA -0.11 0.07 0.50 -0.75 4.34 4.06 2kdoA12 ARG 102 HB2 0.00 0.04 -0.35 -0.04 1.90 1.56 2kdoA12 ARG 102 HB3 0.04 0.01 -0.14 -0.04 1.80 1.67 2kdoA12 ARG 102 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.62 2kdoA12 ARG 102 HG3 0.01 0.03 0.14 -0.04 1.67 1.80 2kdoA12 ARG 102 HD2 -0.07 -0.00 0.20 -0.04 3.22 3.30 2kdoA12 ARG 102 HD3 -0.02 0.02 0.08 -0.04 3.22 3.26 2kdoA12 HIS 103 H -0.01 0.14 0.16 -0.55 8.41 8.16 2kdoA12 HIS 103 HA 0.00 0.22 0.94 -0.75 4.63 5.04 2kdoA12 HIS 103 HB2 -0.00 -0.04 0.08 -0.04 3.26 3.26 2kdoA12 HIS 103 HB3 -0.01 0.07 0.01 -0.04 3.20 3.23 2kdoA12 HIS 103 HD2 -0.00 0.16 -0.22 -0.04 6.97 6.86 2kdoA12 HIS 103 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.62 2kdoA12 THR 104 H 0.06 0.24 0.16 -0.55 8.28 8.20 2kdoA12 THR 104 HA 0.05 0.14 0.91 -0.75 4.39 4.73 2kdoA12 THR 104 HB 0.02 -0.06 -0.14 -0.04 4.32 4.10 2kdoA12 THR 104 HG23 0.05 -0.00 -0.14 -0.04 1.22 1.08 2kdoA12 GLN 105 H 0.02 0.19 0.11 -0.55 8.47 8.24 2kdoA12 GLN 105 HA -0.02 0.18 0.94 -0.75 4.36 4.70 2kdoA12 GLN 105 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 2kdoA12 GLN 105 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 2kdoA12 GLN 105 HG2 -0.02 0.04 0.00 -0.04 2.40 2.38 2kdoA12 GLN 105 HG3 -0.00 0.00 -0.02 -0.04 2.39 2.33 2kdoA12 GLN 105 HE21 -0.00 0.00 -0.08 -0.04 6.97 6.85 2kdoA12 GLN 105 HE22 -0.00 -0.02 -0.14 -0.04 7.69 7.49 2kdoA12 LEU 106 H -0.04 0.31 0.17 -0.55 8.37 8.26 2kdoA12 LEU 106 HA 0.00 0.18 0.80 -0.75 4.35 4.58 2kdoA12 LEU 106 HB2 -0.02 0.03 -0.10 -0.04 1.64 1.50 2kdoA12 LEU 106 HB3 0.00 -0.15 0.01 -0.04 1.64 1.46 2kdoA12 LEU 106 HG 0.00 -0.05 -0.78 -0.04 1.64 0.77 2kdoA12 LEU 106 HD13 0.01 0.03 -0.17 -0.04 0.93 0.75 2kdoA12 LEU 106 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 2kdoA12 GLU 107 H 0.02 0.20 0.17 -0.55 8.60 8.44 2kdoA12 GLU 107 HA 0.03 0.21 0.64 -0.75 4.29 4.42 2kdoA12 GLU 107 HB2 0.06 -0.01 0.10 -0.04 2.09 2.21 2kdoA12 GLU 107 HB3 0.11 0.06 0.10 -0.04 1.99 2.22 2kdoA12 GLU 107 HG2 0.06 0.07 0.03 -0.04 2.34 2.45 2kdoA12 GLU 107 HG3 0.03 -0.02 -0.04 -0.04 2.34 2.27 2kdoA12 GLN 108 H 0.03 0.09 -0.03 -0.55 8.47 8.02 2kdoA12 GLN 108 HA 0.12 0.13 0.45 -0.75 4.36 4.31 2kdoA12 GLN 108 HB2 0.05 0.03 0.10 -0.04 2.15 2.28 2kdoA12 GLN 108 HB3 0.03 0.07 0.02 -0.04 2.02 2.11 2kdoA12 GLN 108 HG2 0.06 -0.12 0.13 -0.04 2.40 2.44 2kdoA12 GLN 108 HG3 0.07 0.04 0.06 -0.04 2.39 2.52 2kdoA12 GLN 108 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.91 2kdoA12 GLN 108 HE22 0.04 0.04 -0.03 -0.04 7.69 7.70 2kdoA12 MET 109 H -0.08 0.25 -1.21 -0.55 8.47 6.88 2kdoA12 MET 109 HA -0.07 0.09 0.29 -0.75 4.52 4.07 2kdoA12 MET 109 HB2 -0.17 0.15 0.07 -0.04 2.15 2.16 2kdoA12 MET 109 HB3 -0.46 0.04 0.03 -0.04 2.03 1.60 2kdoA12 MET 109 HG2 -0.19 -0.06 -0.07 -0.04 2.63 2.28 2kdoA12 MET 109 HG3 -0.12 0.03 0.05 -0.04 2.56 2.48 2kdoA12 MET 109 HE3 -0.13 0.04 0.09 -0.04 2.10 2.07 2kdoA12 PHE 110 H -0.15 0.26 -0.21 -0.55 8.34 7.68 2kdoA12 PHE 110 HA 0.02 0.10 0.36 -0.75 4.62 4.35 2kdoA12 PHE 110 HB2 0.03 -0.04 0.07 -0.04 3.15 3.17 2kdoA12 PHE 110 HB3 0.03 0.05 -0.00 -0.04 3.06 3.09 2kdoA12 PHE 110 HD2 0.03 0.05 0.04 -0.04 7.28 7.36 2kdoA12 PHE 110 HE2 0.02 0.02 0.00 -0.04 7.38 7.39 2kdoA12 PHE 110 HZ 0.06 0.03 0.01 -0.04 7.32 7.37 2kdoA12 ARG 111 H 0.18 0.13 -0.22 -0.55 8.46 7.99 2kdoA12 ARG 111 HA 0.09 0.06 0.42 -0.75 4.34 4.16 2kdoA12 ARG 111 HB2 0.09 -0.00 0.05 -0.04 1.90 2.00 2kdoA12 ARG 111 HB3 0.08 0.09 0.10 -0.04 1.80 2.02 2kdoA12 ARG 111 HG2 0.05 0.06 -0.20 -0.04 1.67 1.54 2kdoA12 ARG 111 HG3 0.06 -0.06 0.02 -0.04 1.67 1.65 2kdoA12 ARG 111 HD2 0.05 0.01 -0.01 -0.04 3.22 3.22 2kdoA12 ARG 111 HD3 0.05 0.01 -0.02 -0.04 3.22 3.21 2kdoA12 ASP 112 H 0.04 0.46 -0.21 -0.55 8.40 8.14 2kdoA12 ASP 112 HA 0.03 0.03 0.35 -0.75 4.63 4.29 2kdoA12 ASP 112 HB2 0.01 -0.02 0.02 -0.04 2.71 2.69 2kdoA12 ASP 112 HB3 -0.01 0.08 0.18 -0.04 2.70 2.91 2kdoA12 ILE 113 H 0.01 0.59 -0.13 -0.55 8.25 8.17 2kdoA12 ILE 113 HA 0.00 0.07 0.45 -0.75 4.18 3.96 2kdoA12 ILE 113 HB 0.03 0.09 0.13 -0.04 1.89 2.10 2kdoA12 ILE 113 HG12 -0.03 -0.05 0.01 -0.04 1.49 1.38 2kdoA12 ILE 113 HG13 -0.04 0.18 0.11 -0.04 1.21 1.42 2kdoA12 ILE 113 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.84 2kdoA12 ILE 113 HD13 -0.06 -0.02 -0.01 -0.04 0.88 0.75 2kdoA12 ALA 114 H 0.05 0.38 -0.23 -0.55 8.40 8.06 2kdoA12 ALA 114 HA 0.04 0.04 0.35 -0.75 4.34 4.02 2kdoA12 ALA 114 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 2kdoA12 THR 115 H 0.04 0.78 -0.11 -0.55 8.28 8.44 2kdoA12 THR 115 HA 0.04 -0.02 0.43 -0.75 4.39 4.09 2kdoA12 THR 115 HB 0.05 0.00 0.12 -0.04 4.32 4.45 2kdoA12 THR 115 HG23 0.04 0.06 -0.06 -0.04 1.22 1.22 2kdoA12 ILE 116 H 0.02 0.26 -0.58 -0.55 8.25 7.41 2kdoA12 ILE 116 HA 0.01 0.14 0.77 -0.75 4.18 4.34 2kdoA12 ILE 116 HB 0.01 0.09 0.16 -0.04 1.89 2.11 2kdoA12 ILE 116 HG12 0.01 -0.01 -0.01 -0.04 1.49 1.44 2kdoA12 ILE 116 HG13 0.02 0.00 -0.06 -0.04 1.21 1.13 2kdoA12 ILE 116 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 2kdoA12 ILE 116 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 2kdoA12 VAL 117 H 0.01 0.38 0.02 -0.55 8.24 8.10 2kdoA12 VAL 117 HA -0.01 0.14 0.61 -0.75 4.13 4.11 2kdoA12 VAL 117 HB 0.00 0.03 0.10 -0.04 2.12 2.22 2kdoA12 VAL 117 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 2kdoA12 VAL 117 HG23 -0.01 -0.01 -0.00 -0.04 0.95 0.88 2kdoA12 ALA 118 H 0.00 0.24 -0.31 -0.55 8.40 7.79 2kdoA12 ALA 118 HA -0.01 0.02 0.36 -0.75 4.34 3.95 2kdoA12 ALA 118 HB3 0.00 0.04 0.00 -0.04 1.41 1.42 2kdoA12 ASP 119 H -0.04 0.19 -0.25 -0.55 8.40 7.75 2kdoA12 ASP 119 HA -0.17 0.11 0.39 -0.75 4.63 4.21 2kdoA12 ASP 119 HB2 -0.05 0.11 -0.01 -0.04 2.71 2.73 2kdoA12 ASP 119 HB3 -0.12 -0.24 0.18 -0.04 2.70 2.47 2kdoA12 LYS 120 H -0.04 0.19 -0.85 -0.55 8.42 7.17 2kdoA12 LYS 120 HA -0.06 0.03 0.45 -0.75 4.32 3.98 2kdoA12 LYS 120 HB2 -0.03 0.16 0.15 -0.04 1.87 2.10 2kdoA12 LYS 120 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.70 2kdoA12 LYS 120 HG2 -0.03 -0.06 -0.00 -0.04 1.46 1.33 2kdoA12 LYS 120 HG3 -0.05 -0.03 0.02 -0.04 1.46 1.36 2kdoA12 LYS 120 HD2 -0.02 0.10 0.14 -0.04 1.69 1.86 2kdoA12 LYS 120 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.55 2kdoA12 LYS 120 HE2 -0.04 -0.05 -0.10 -0.04 2.99 2.76 2kdoA12 LYS 120 HE3 -0.04 -0.16 -0.41 -0.04 2.99 2.33 2kdoA12 CYS 121 H -0.05 0.40 -0.29 -0.55 8.50 8.02 2kdoA12 CYS 121 HA -0.03 0.26 1.10 -0.75 4.58 5.15 2kdoA12 CYS 121 HB2 -0.02 -0.04 0.07 -0.04 2.97 2.94 2kdoA12 CYS 121 HB3 -0.02 -0.02 -0.01 -0.04 2.97 2.88 2kdoA12 VAL 122 H -0.02 0.72 0.29 -0.55 8.24 8.67 2kdoA12 VAL 122 HA -0.02 0.21 1.00 -0.75 4.13 4.56 2kdoA12 VAL 122 HB 0.00 0.02 0.11 -0.04 2.12 2.20 2kdoA12 VAL 122 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.82 2kdoA12 VAL 122 HG23 -0.01 0.01 -0.23 -0.04 0.95 0.68 2kdoA12 ASN 123 H 0.00 0.26 0.24 -0.55 8.53 8.48 2kdoA12 ASN 123 HA 0.00 0.13 0.68 -0.75 4.76 4.82 2kdoA12 ASN 123 HB2 0.00 0.03 0.10 -0.04 2.88 2.98 2kdoA12 ASN 123 HB3 -0.00 0.00 -0.32 -0.04 2.79 2.43 2kdoA12 ASN 123 HD21 0.00 -0.08 -0.18 -0.04 7.03 6.73 2kdoA12 ASN 123 HD22 0.02 0.28 -0.34 -0.04 7.74 7.66 2kdoA12 PRO 124 HA 0.01 0.11 0.46 -0.51 4.44 4.51 2kdoA12 PRO 124 HB2 0.01 -0.05 0.11 -0.04 2.28 2.30 2kdoA12 PRO 124 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 2kdoA12 PRO 124 HG2 0.01 -0.01 -0.05 -0.04 2.03 1.94 2kdoA12 PRO 124 HG3 0.01 0.10 0.05 -0.04 2.03 2.14 2kdoA12 PRO 124 HD2 0.01 0.13 0.20 -0.04 3.68 3.97 2kdoA12 PRO 124 HD3 0.00 0.17 0.14 -0.04 3.65 3.93 2kdoA12 GLU 125 H 0.01 0.15 0.09 -0.55 8.60 8.31 2kdoA12 GLU 125 HA 0.02 0.16 0.52 -0.75 4.29 4.24 2kdoA12 GLU 125 HB2 0.01 -0.00 0.21 -0.04 2.09 2.27 2kdoA12 GLU 125 HB3 0.02 0.03 0.19 -0.04 1.99 2.18 2kdoA12 GLU 125 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 2kdoA12 GLU 125 HG3 0.02 -0.03 0.07 -0.04 2.34 2.36 2kdoA12 THR 126 H 0.02 0.53 -0.21 -0.55 8.28 8.07 2kdoA12 THR 126 HA 0.01 0.20 0.86 -0.75 4.39 4.71 2kdoA12 THR 126 HB 0.01 -0.05 -0.23 -0.04 4.32 4.01 2kdoA12 THR 126 HG23 0.01 0.01 -0.17 -0.04 1.22 1.03 2kdoA12 LYS 127 H 0.02 0.25 0.19 -0.55 8.42 8.33 2kdoA12 LYS 127 HA 0.02 0.10 0.62 -0.75 4.32 4.30 2kdoA12 LYS 127 HB2 0.02 -0.00 -0.31 -0.04 1.87 1.53 2kdoA12 LYS 127 HB3 0.02 0.07 -0.13 -0.04 1.79 1.70 2kdoA12 LYS 127 HG2 0.02 -0.01 0.01 -0.04 1.46 1.43 2kdoA12 LYS 127 HG3 0.03 -0.14 0.15 -0.04 1.46 1.46 2kdoA12 LYS 127 HD2 0.02 -0.08 0.06 -0.04 1.69 1.65 2kdoA12 LYS 127 HD3 0.02 0.11 0.24 -0.04 1.68 2.01 2kdoA12 LYS 127 HE2 0.01 -0.03 -0.18 -0.04 2.99 2.75 2kdoA12 LYS 127 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 2kdoA12 ARG 128 H 0.04 0.10 0.15 -0.55 8.46 8.20 2kdoA12 ARG 128 HA 0.06 0.27 0.76 -0.75 4.34 4.68 2kdoA12 ARG 128 HB2 0.08 -0.02 0.13 -0.04 1.90 2.04 2kdoA12 ARG 128 HB3 0.16 -0.13 0.03 -0.04 1.80 1.81 2kdoA12 ARG 128 HG2 0.08 0.01 0.01 -0.04 1.67 1.73 2kdoA12 ARG 128 HG3 0.08 0.09 0.03 -0.04 1.67 1.82 2kdoA12 ARG 128 HD2 0.04 -0.11 -0.04 -0.04 3.22 3.07 2kdoA12 ARG 128 HD3 0.04 0.01 -0.02 -0.04 3.22 3.22 2kdoA12 PRO 129 HA -0.05 0.21 0.40 -0.51 4.44 4.49 2kdoA12 PRO 129 HB2 -0.29 0.03 0.08 -0.04 2.28 2.06 2kdoA12 PRO 129 HB3 -0.07 0.06 0.23 -0.04 2.02 2.20 2kdoA12 PRO 129 HG2 -0.09 -0.00 0.06 -0.04 2.03 1.96 2kdoA12 PRO 129 HG3 0.01 0.06 0.14 -0.04 2.03 2.20 2kdoA12 PRO 129 HD2 0.13 0.03 0.27 -0.04 3.68 4.07 2kdoA12 PRO 129 HD3 0.04 0.27 0.29 -0.04 3.65 4.21 2kdoA12 TYR 130 H 0.15 -0.00 -0.65 -0.55 8.29 7.23 2kdoA12 TYR 130 HA 0.02 0.25 0.71 -0.75 4.56 4.79 2kdoA12 TYR 130 HB2 0.02 -0.03 -0.01 -0.04 3.06 3.00 2kdoA12 TYR 130 HB3 0.02 -0.00 0.14 -0.04 2.98 3.09 2kdoA12 TYR 130 HD2 0.02 -0.01 -0.01 -0.04 7.15 7.11 2kdoA12 TYR 130 HE2 0.01 0.01 -0.03 -0.04 6.85 6.81 2kdoA12 THR 131 H 0.06 0.52 -0.35 -0.55 8.28 7.96 2kdoA12 THR 131 HA 0.07 0.07 0.68 -0.75 4.39 4.46 2kdoA12 THR 131 HB 0.04 0.15 0.23 -0.04 4.32 4.69 2kdoA12 THR 131 HG23 0.03 -0.08 0.01 -0.04 1.22 1.14 2kdoA12 VAL 132 H 0.06 0.41 0.17 -0.55 8.24 8.33 2kdoA12 VAL 132 HA 0.04 0.16 0.28 -0.75 4.13 3.86 2kdoA12 VAL 132 HB 0.05 -0.03 0.06 -0.04 2.12 2.16 2kdoA12 VAL 132 HG13 0.05 0.01 -0.19 -0.04 0.97 0.80 2kdoA12 VAL 132 HG23 0.07 0.05 0.05 -0.04 0.95 1.08 2kdoA12 ILE 133 H 0.04 0.11 -0.18 -0.55 8.25 7.66 2kdoA12 ILE 133 HA 0.03 0.06 0.30 -0.75 4.18 3.81 2kdoA12 ILE 133 HB 0.02 0.04 -0.03 -0.04 1.89 1.88 2kdoA12 ILE 133 HG12 0.03 -0.08 0.08 -0.04 1.49 1.48 2kdoA12 ILE 133 HG13 0.02 0.07 0.02 -0.04 1.21 1.28 2kdoA12 ILE 133 HG23 0.01 0.02 -0.02 -0.04 0.93 0.91 2kdoA12 ILE 133 HD13 0.03 0.01 -0.02 -0.04 0.88 0.85 2kdoA12 LEU 134 H 0.03 0.21 -0.51 -0.55 8.37 7.55 2kdoA12 LEU 134 HA 0.01 0.07 0.36 -0.75 4.35 4.04 2kdoA12 LEU 134 HB2 0.02 -0.06 0.07 -0.04 1.64 1.63 2kdoA12 LEU 134 HB3 0.02 0.17 0.11 -0.04 1.64 1.90 2kdoA12 LEU 134 HG 0.01 0.01 -0.27 -0.04 1.64 1.35 2kdoA12 LEU 134 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 2kdoA12 LEU 134 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 2kdoA12 ILE 135 H 0.02 0.28 -0.10 -0.55 8.25 7.90 2kdoA12 ILE 135 HA 0.02 0.10 0.42 -0.75 4.18 3.96 2kdoA12 ILE 135 HB 0.01 0.07 0.05 -0.04 1.89 1.98 2kdoA12 ILE 135 HG12 0.02 -0.05 0.07 -0.04 1.49 1.49 2kdoA12 ILE 135 HG13 0.01 0.08 -0.06 -0.04 1.21 1.21 2kdoA12 ILE 135 HG23 0.03 0.03 0.03 -0.04 0.93 0.98 2kdoA12 ILE 135 HD13 0.04 -0.02 -0.15 -0.04 0.88 0.70 2kdoA12 GLU 136 H 0.03 0.45 -0.32 -0.55 8.60 8.21 2kdoA12 GLU 136 HA 0.05 -0.01 0.33 -0.75 4.29 3.91 2kdoA12 GLU 136 HB2 0.03 0.06 0.13 -0.04 2.09 2.27 2kdoA12 GLU 136 HB3 0.02 -0.01 -0.08 -0.04 1.99 1.88 2kdoA12 GLU 136 HG2 0.07 -0.06 -0.10 -0.04 2.34 2.21 2kdoA12 GLU 136 HG3 0.05 0.08 -0.07 -0.04 2.34 2.36 2kdoA12 ARG 137 H 0.01 0.50 -0.25 -0.55 8.46 8.17 2kdoA12 ARG 137 HA -0.00 0.00 0.34 -0.75 4.34 3.93 2kdoA12 ARG 137 HB2 0.01 0.18 0.12 -0.04 1.90 2.17 2kdoA12 ARG 137 HB3 0.00 -0.02 0.02 -0.04 1.80 1.76 2kdoA12 ARG 137 HG2 0.00 -0.09 0.05 -0.04 1.67 1.59 2kdoA12 ARG 137 HG3 0.01 0.06 0.06 -0.04 1.67 1.76 2kdoA12 ARG 137 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2kdoA12 ARG 137 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.12 2kdoA12 ALA 138 H 0.02 0.27 -0.33 -0.55 8.40 7.80 2kdoA12 ALA 138 HA 0.01 0.11 0.47 -0.75 4.34 4.17 2kdoA12 ALA 138 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2kdoA12 MET 139 H 0.03 0.66 -0.03 -0.55 8.47 8.58 2kdoA12 MET 139 HA 0.06 0.04 0.41 -0.75 4.52 4.28 2kdoA12 MET 139 HB2 0.06 0.13 0.09 -0.04 2.15 2.39 2kdoA12 MET 139 HB3 0.09 0.00 0.12 -0.04 2.03 2.20 2kdoA12 MET 139 HG2 0.09 0.01 0.04 -0.04 2.63 2.73 2kdoA12 MET 139 HG3 0.10 -0.02 -0.02 -0.04 2.56 2.59 2kdoA12 MET 139 HE3 0.13 0.02 -0.05 -0.04 2.10 2.16 2kdoA12 LYS 140 H 0.03 0.70 -0.04 -0.55 8.42 8.55 2kdoA12 LYS 140 HA 0.05 -0.02 0.37 -0.75 4.32 3.96 2kdoA12 LYS 140 HB2 -0.12 -0.04 0.08 -0.04 1.87 1.74 2kdoA12 LYS 140 HB3 -0.10 -0.06 0.08 -0.04 1.79 1.67 2kdoA12 LYS 140 HG2 -0.02 0.19 0.09 -0.04 1.46 1.69 2kdoA12 LYS 140 HG3 -0.04 0.03 -0.22 -0.04 1.46 1.19 2kdoA12 LYS 140 HD2 -0.06 -0.06 -0.12 -0.04 1.69 1.40 2kdoA12 LYS 140 HD3 -0.04 -0.02 -0.07 -0.04 1.68 1.51 2kdoA12 LYS 140 HE2 -0.08 0.03 -0.05 -0.04 2.99 2.85 2kdoA12 LYS 140 HE3 -0.15 -0.03 -0.02 -0.04 2.99 2.74 2kdoA12 ASP 141 H 0.03 0.20 -0.74 -0.55 8.40 7.33 2kdoA12 ASP 141 HA 0.00 0.04 0.53 -0.75 4.63 4.45 2kdoA12 ASP 141 HB2 0.01 0.17 0.16 -0.04 2.71 3.00 2kdoA12 ASP 141 HB3 0.02 0.12 0.10 -0.04 2.70 2.90 2kdoA12 ILE 142 H 0.07 0.30 -0.18 -0.55 8.25 7.89 2kdoA12 ILE 142 HA 0.08 0.11 0.58 -0.75 4.18 4.20 2kdoA12 ILE 142 HB 0.11 -0.07 0.12 -0.04 1.89 2.01 2kdoA12 ILE 142 HG12 0.03 -0.01 -0.02 -0.04 1.49 1.45 2kdoA12 ILE 142 HG13 0.04 0.26 0.14 -0.04 1.21 1.61 2kdoA12 ILE 142 HG23 0.09 -0.01 -0.02 -0.04 0.93 0.94 2kdoA12 ILE 142 HD13 0.02 -0.04 -0.13 -0.04 0.88 0.69 2kdoA12 HIS 143 H 0.16 0.50 0.01 -0.55 8.41 8.53 2kdoA12 HIS 143 HA 0.10 -0.04 0.22 -0.75 4.63 4.15 2kdoA12 HIS 143 HB2 0.03 0.14 -0.31 -0.04 3.26 3.08 2kdoA12 HIS 143 HB3 0.05 0.13 0.13 -0.04 3.20 3.46 2kdoA12 HIS 143 HD2 0.00 -0.02 0.03 -0.04 6.97 6.94 2kdoA12 HIS 143 HE1 0.03 -0.04 0.03 -0.04 7.75 7.73 2kdoA12 TYR 144 H 0.20 0.13 -0.25 -0.55 8.29 7.83 2kdoA12 TYR 144 HA -0.03 0.15 0.77 -0.75 4.56 4.70 2kdoA12 TYR 144 HB2 0.02 0.08 -0.09 -0.04 3.06 3.03 2kdoA12 TYR 144 HB3 0.01 -0.05 0.07 -0.04 2.98 2.97 2kdoA12 TYR 144 HD2 0.00 -0.00 -0.22 -0.04 7.15 6.89 2kdoA12 TYR 144 HE2 -0.00 -0.04 -0.03 -0.04 6.85 6.74 2kdoA12 SER 145 H -0.22 0.23 0.10 -0.55 8.46 8.02 2kdoA12 SER 145 HA -0.02 0.04 0.48 -0.75 4.49 4.24 2kdoA12 SER 145 HB2 -0.16 -0.02 0.07 -0.04 3.95 3.80 2kdoA12 SER 145 HB3 -0.13 0.06 -0.01 -0.04 3.93 3.81 2kdoA12 VAL 146 H -0.01 0.14 0.09 -0.55 8.24 7.92 2kdoA12 VAL 146 HA 0.09 0.15 0.61 -0.75 4.13 4.22 2kdoA12 VAL 146 HB -0.00 -0.07 0.17 -0.04 2.12 2.17 2kdoA12 VAL 146 HG13 0.03 -0.00 -0.04 -0.04 0.97 0.92 2kdoA12 VAL 146 HG23 0.06 0.03 0.02 -0.04 0.95 1.01 2kdoA12 LYS 147 H -0.03 0.45 -0.03 -0.55 8.42 8.26 2kdoA12 LYS 147 HA -0.05 0.11 0.28 -0.75 4.32 3.90 2kdoA12 LYS 147 HB2 -0.04 0.07 0.08 -0.04 1.87 1.93 2kdoA12 LYS 147 HB3 -0.04 -0.13 0.21 -0.04 1.79 1.79 2kdoA12 LYS 147 HG2 0.01 -0.03 -0.28 -0.04 1.46 1.12 2kdoA12 LYS 147 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.39 2kdoA12 LYS 147 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.67 2kdoA12 LYS 147 HD3 -0.01 0.05 0.06 -0.04 1.68 1.74 2kdoA12 LYS 147 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 2kdoA12 LYS 147 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 2kdoA12 THR 148 H -0.08 0.16 0.16 -0.55 8.28 7.96 2kdoA12 THR 148 HA -0.13 0.24 0.83 -0.75 4.39 4.58 2kdoA12 THR 148 HB -0.08 0.03 -0.07 -0.04 4.32 4.16 2kdoA12 THR 148 HG23 -0.08 0.01 -0.06 -0.04 1.22 1.04 2kdoA12 ASN 149 H -0.12 0.06 0.07 -0.55 8.53 8.00 2kdoA12 ASN 149 HA -0.52 0.25 0.74 -0.75 4.76 4.47 2kdoA12 ASN 149 HB2 -0.07 -0.07 0.08 -0.04 2.88 2.77 2kdoA12 ASN 149 HB3 -0.05 -0.02 -0.01 -0.04 2.79 2.67 2kdoA12 ASN 149 HD21 0.02 -0.03 -0.00 -0.04 7.03 6.98 2kdoA12 ASN 149 HD22 0.10 0.04 -0.01 -0.04 7.74 7.83 2kdoA12 LYS 150 H -0.12 0.07 -0.25 -0.55 8.42 7.57 2kdoA12 LYS 150 HA -0.07 0.05 0.26 -0.75 4.32 3.81 2kdoA12 LYS 150 HB2 -0.08 0.02 -0.39 -0.04 1.87 1.37 2kdoA12 LYS 150 HB3 -0.03 0.08 0.33 -0.04 1.79 2.13 2kdoA12 LYS 150 HG2 -0.06 -0.07 0.07 -0.04 1.46 1.36 2kdoA12 LYS 150 HG3 -0.05 0.03 0.04 -0.04 1.46 1.44 2kdoA12 LYS 150 HD2 -0.01 0.10 0.16 -0.04 1.69 1.91 2kdoA12 LYS 150 HD3 -0.02 -0.06 0.10 -0.04 1.68 1.66 2kdoA12 LYS 150 HE2 -0.03 -0.15 0.01 -0.04 2.99 2.79 2kdoA12 LYS 150 HE3 -0.01 -0.00 0.04 -0.04 2.99 2.98 2kdoA12 SER 151 H -0.05 0.07 -0.20 -0.55 8.46 7.73 2kdoA12 SER 151 HA -0.02 0.22 0.38 -0.75 4.49 4.32 2kdoA12 SER 151 HB2 -0.01 0.00 0.14 -0.04 3.95 4.04 2kdoA12 SER 151 HB3 -0.01 0.01 0.12 -0.04 3.93 4.01 2kdoA12 THR 152 H -0.02 0.77 -0.34 -0.55 8.28 8.14 2kdoA12 THR 152 HA -0.01 0.02 0.30 -0.75 4.39 3.95 2kdoA12 THR 152 HB -0.01 0.08 -0.05 -0.04 4.32 4.30 2kdoA12 THR 152 HG23 -0.01 0.00 0.03 -0.04 1.22 1.20 2kdoA12 LYS 153 H -0.02 0.16 -0.25 -0.55 8.42 7.76 2kdoA12 LYS 153 HA -0.02 0.21 0.74 -0.75 4.32 4.50 2kdoA12 LYS 153 HB2 -0.02 0.03 0.16 -0.04 1.87 2.00 2kdoA12 LYS 153 HB3 -0.03 0.08 0.03 -0.04 1.79 1.83 2kdoA12 LYS 153 HG2 -0.02 -0.09 -0.06 -0.04 1.46 1.25 2kdoA12 LYS 153 HG3 -0.03 0.05 0.02 -0.04 1.46 1.45 2kdoA12 LYS 153 HD2 -0.04 0.13 0.10 -0.04 1.69 1.84 2kdoA12 LYS 153 HD3 -0.02 -0.17 0.03 -0.04 1.68 1.47 2kdoA12 LYS 153 HE2 -0.02 -0.20 0.15 -0.04 2.99 2.88 2kdoA12 LYS 153 HE3 -0.02 -0.05 0.07 -0.04 2.99 2.95 2kdoA12 GLN 154 H -0.01 0.27 -0.50 -0.55 8.47 7.69 2kdoA12 GLN 154 HA -0.01 0.28 0.96 -0.75 4.36 4.84 2kdoA12 GLN 154 HB2 -0.01 -0.04 -0.02 -0.04 2.15 2.04 2kdoA12 GLN 154 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 2kdoA12 GLN 154 HG2 -0.00 -0.03 -0.01 -0.04 2.40 2.32 2kdoA12 GLN 154 HG3 -0.00 0.00 0.00 -0.04 2.39 2.35 2kdoA12 GLN 154 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 2kdoA12 GLN 154 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.66 2kdoA12 GLN 155 H -0.01 0.56 0.13 -0.55 8.47 8.60 2kdoA12 GLN 155 HA -0.00 0.22 0.83 -0.75 4.36 4.66 2kdoA12 GLN 155 HB2 0.00 0.09 0.12 -0.04 2.15 2.33 2kdoA12 GLN 155 HB3 0.01 -0.08 0.22 -0.04 2.02 2.12 2kdoA12 GLN 155 HG2 0.00 0.04 0.01 -0.04 2.40 2.41 2kdoA12 GLN 155 HG3 0.00 -0.01 -0.13 -0.04 2.39 2.22 2kdoA12 GLN 155 HE21 0.02 -0.00 0.01 -0.04 6.97 6.95 2kdoA12 GLN 155 HE22 0.05 0.01 -0.02 -0.04 7.69 7.70 2kdoA12 ALA 156 H -0.01 0.24 -0.59 -0.55 8.40 7.50 2kdoA12 ALA 156 HA -0.01 0.09 0.41 -0.75 4.34 4.08 2kdoA12 ALA 156 HB3 -0.01 0.08 0.04 -0.04 1.41 1.48 2kdoA12 LEU 157 H -0.01 0.17 -0.25 -0.55 8.37 7.72 2kdoA12 LEU 157 HA -0.01 0.15 0.37 -0.75 4.35 4.10 2kdoA12 LEU 157 HB2 -0.01 -0.01 0.01 -0.04 1.64 1.59 2kdoA12 LEU 157 HB3 -0.01 0.04 0.01 -0.04 1.64 1.64 2kdoA12 LEU 157 HG -0.01 0.04 0.00 -0.04 1.64 1.63 2kdoA12 LEU 157 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 2kdoA12 LEU 157 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2kdoA12 GLU 158 H -0.01 0.15 -0.51 -0.55 8.60 7.67 2kdoA12 GLU 158 HA -0.03 0.14 0.55 -0.75 4.29 4.19 2kdoA12 GLU 158 HB2 -0.01 0.11 0.12 -0.04 2.09 2.27 2kdoA12 GLU 158 HB3 -0.04 0.01 0.04 -0.04 1.99 1.96 2kdoA12 GLU 158 HG2 -0.01 -0.08 0.06 -0.04 2.34 2.27 2kdoA12 GLU 158 HG3 -0.01 0.01 0.02 -0.04 2.34 2.33 2kdoA12 VAL 159 H -0.01 0.47 -0.01 -0.55 8.24 8.14 2kdoA12 VAL 159 HA -0.01 0.04 0.43 -0.75 4.13 3.83 2kdoA12 VAL 159 HB -0.00 0.12 0.14 -0.04 2.12 2.33 2kdoA12 VAL 159 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.90 2kdoA12 VAL 159 HG23 0.01 0.08 0.04 -0.04 0.95 1.04 2kdoA12 ILE 160 H -0.01 0.51 -0.17 -0.55 8.25 8.02 2kdoA12 ILE 160 HA -0.01 0.04 0.32 -0.75 4.18 3.77 2kdoA12 ILE 160 HB -0.02 0.14 0.12 -0.04 1.89 2.09 2kdoA12 ILE 160 HG12 -0.02 -0.03 -0.02 -0.04 1.49 1.38 2kdoA12 ILE 160 HG13 -0.02 0.07 -0.08 -0.04 1.21 1.14 2kdoA12 ILE 160 HG23 -0.02 0.04 -0.12 -0.04 0.93 0.79 2kdoA12 ILE 160 HD13 -0.02 -0.00 -0.05 -0.04 0.88 0.77 2kdoA12 LYS 161 H -0.03 0.21 -0.62 -0.55 8.42 7.43 2kdoA12 LYS 161 HA -0.02 0.14 0.70 -0.75 4.32 4.38 2kdoA12 LYS 161 HB2 -0.04 0.07 0.09 -0.04 1.87 1.95 2kdoA12 LYS 161 HB3 -0.03 -0.05 0.08 -0.04 1.79 1.75 2kdoA12 LYS 161 HG2 -0.02 0.08 0.01 -0.04 1.46 1.48 2kdoA12 LYS 161 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 2kdoA12 LYS 161 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 2kdoA12 LYS 161 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.60 2kdoA12 LYS 161 HE2 -0.02 0.01 -0.09 -0.04 2.99 2.86 2kdoA12 LYS 161 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2kdoA12 GLN 162 H -0.04 0.28 -0.21 -0.55 8.47 7.95 2kdoA12 GLN 162 HA -0.08 0.06 0.45 -0.75 4.36 4.03 2kdoA12 GLN 162 HB2 -0.09 0.15 0.15 -0.04 2.15 2.32 2kdoA12 GLN 162 HB3 -0.03 0.03 0.21 -0.04 2.02 2.18 2kdoA12 GLN 162 HG2 -0.06 -0.01 -0.10 -0.04 2.40 2.19 2kdoA12 GLN 162 HG3 -0.22 -0.01 0.03 -0.04 2.39 2.16 2kdoA12 GLN 162 HE21 0.05 -0.03 -0.00 -0.04 6.97 6.95 2kdoA12 GLN 162 HE22 0.14 0.20 0.03 -0.04 7.69 8.01 2kdoA12 LEU 163 H -0.01 0.52 0.00 -0.55 8.37 8.33 2kdoA12 LEU 163 HA -0.00 0.14 0.49 -0.75 4.35 4.23 2kdoA12 LEU 163 HB2 0.01 -0.07 0.05 -0.04 1.64 1.60 2kdoA12 LEU 163 HB3 0.01 -0.00 0.04 -0.04 1.64 1.65 2kdoA12 LEU 163 HG 0.01 -0.05 -0.03 -0.04 1.64 1.52 2kdoA12 LEU 163 HD13 -0.01 0.10 -0.03 -0.04 0.93 0.95 2kdoA12 LEU 163 HD23 0.00 0.00 -0.20 -0.04 0.89 0.65 2kdoA12 LYS 164 H -0.02 0.13 -0.77 -0.55 8.42 7.21 2kdoA12 LYS 164 HA -0.01 0.23 0.50 -0.75 4.32 4.29 2kdoA12 LYS 164 HB2 -0.02 0.30 0.23 -0.04 1.87 2.35 2kdoA12 LYS 164 HB3 -0.02 0.11 0.05 -0.04 1.79 1.90 2kdoA12 LYS 164 HG2 -0.01 -0.01 0.20 -0.04 1.46 1.60 2kdoA12 LYS 164 HG3 -0.01 0.01 0.07 -0.04 1.46 1.48 2kdoA12 LYS 164 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 2kdoA12 LYS 164 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 2kdoA12 LYS 164 HE2 -0.01 0.06 -0.41 -0.04 2.99 2.59 2kdoA12 LYS 164 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.86 2kdoA12 GLU 165 H -0.02 0.31 -0.48 -0.55 8.60 7.86 2kdoA12 GLU 165 HA -0.01 0.07 0.45 -0.75 4.29 4.05 2kdoA12 GLU 165 HB2 -0.02 0.13 0.05 -0.04 2.09 2.20 2kdoA12 GLU 165 HB3 -0.01 -0.06 0.10 -0.04 1.99 1.98 2kdoA12 GLU 165 HG2 -0.03 0.21 0.08 -0.04 2.34 2.56 2kdoA12 GLU 165 HG3 -0.03 -0.06 0.05 -0.04 2.34 2.26 2kdoA12 LYS 166 H -0.00 0.26 -0.64 -0.55 8.42 7.48 2kdoA12 LYS 166 HA 0.00 0.16 0.88 -0.75 4.32 4.61 2kdoA12 LYS 166 HB2 0.01 0.06 0.13 -0.04 1.87 2.02 2kdoA12 LYS 166 HB3 0.01 -0.07 0.05 -0.04 1.79 1.73 2kdoA12 LYS 166 HG2 0.00 -0.03 -0.24 -0.04 1.46 1.15 2kdoA12 LYS 166 HG3 0.01 0.05 -0.00 -0.04 1.46 1.48 2kdoA12 LYS 166 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 2kdoA12 LYS 166 HD3 0.01 0.06 -0.01 -0.04 1.68 1.69 2kdoA12 LYS 166 HE2 0.01 -0.00 -0.09 -0.04 2.99 2.87 2kdoA12 LYS 166 HE3 0.02 -0.01 -0.15 -0.04 2.99 2.81 2kdoA12 MET 167 H -0.00 0.57 0.15 -0.55 8.47 8.64 2kdoA12 MET 167 HA 0.00 0.11 0.87 -0.75 4.52 4.75 2kdoA12 MET 167 HB2 0.00 0.03 0.03 -0.04 2.15 2.16 2kdoA12 MET 167 HB3 0.00 -0.03 -0.14 -0.04 2.03 1.82 2kdoA12 MET 167 HG2 0.00 0.16 -0.30 -0.04 2.63 2.45 2kdoA12 MET 167 HG3 0.01 -0.05 -0.12 -0.04 2.56 2.35 2kdoA12 MET 167 HE3 0.00 -0.00 0.03 -0.04 2.10 2.09 2kdoA12 LYS 168 H -0.00 0.12 0.04 -0.55 8.42 8.03 2kdoA12 LYS 168 HA -0.00 0.20 0.62 -0.75 4.32 4.38 2kdoA12 LYS 168 HB2 -0.00 -0.07 0.22 -0.04 1.87 1.98 2kdoA12 LYS 168 HB3 -0.00 0.02 0.11 -0.04 1.79 1.87 2kdoA12 LYS 168 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 2kdoA12 LYS 168 HG3 -0.00 0.08 -0.10 -0.04 1.46 1.40 2kdoA12 LYS 168 HD2 -0.00 0.05 -0.02 -0.04 1.69 1.68 2kdoA12 LYS 168 HD3 -0.00 -0.05 0.07 -0.04 1.68 1.66 2kdoA12 LYS 168 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 2kdoA12 LYS 168 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2kdoA12 ILE 169 H -0.01 0.41 0.25 -0.55 8.25 8.35 2kdoA12 ILE 169 HA -0.00 0.11 0.71 -0.75 4.18 4.24 2kdoA12 ILE 169 HB -0.01 0.03 0.17 -0.04 1.89 2.04 2kdoA12 ILE 169 HG12 -0.01 0.18 0.12 -0.04 1.49 1.75 2kdoA12 ILE 169 HG13 -0.01 -0.01 -0.07 -0.04 1.21 1.07 2kdoA12 ILE 169 HG23 -0.00 -0.02 -0.17 -0.04 0.93 0.70 2kdoA12 ILE 169 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.83 2kdoA12 GLU 170 H -0.01 0.56 0.37 -0.55 8.60 8.98 2kdoA12 GLU 170 HA -0.01 0.21 0.88 -0.75 4.29 4.62 2kdoA12 GLU 170 HB2 -0.01 0.08 -0.04 -0.04 2.09 2.09 2kdoA12 GLU 170 HB3 -0.01 -0.13 -0.05 -0.04 1.99 1.76 2kdoA12 GLU 170 HG2 -0.01 0.09 -0.09 -0.04 2.34 2.29 2kdoA12 GLU 170 HG3 -0.01 -0.05 -0.04 -0.04 2.34 2.20 2kdoA12 ARG 171 H -0.01 0.14 0.00 -0.55 8.46 8.04 2kdoA12 ARG 171 HA -0.02 0.07 0.58 -0.75 4.34 4.22 2kdoA12 ARG 171 HB2 -0.02 0.13 -0.14 -0.04 1.90 1.83 2kdoA12 ARG 171 HB3 -0.01 -0.04 0.13 -0.04 1.80 1.84 2kdoA12 ARG 171 HG2 -0.01 -0.08 0.03 -0.04 1.67 1.56 2kdoA12 ARG 171 HG3 -0.03 0.25 0.18 -0.04 1.67 2.03 2kdoA12 ARG 171 HD2 -0.02 0.05 0.04 -0.04 3.22 3.25 2kdoA12 ARG 171 HD3 -0.01 -0.08 0.03 -0.04 3.22 3.12 2kdoA12 ALA 172 H -0.02 0.13 0.03 -0.55 8.40 7.99 2kdoA12 ALA 172 HA -0.01 0.17 0.83 -0.75 4.34 4.57 2kdoA12 ALA 172 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.44 2kdoA12 HIS 173 H 0.01 0.37 0.10 -0.55 8.41 8.35 2kdoA12 HIS 173 HA -0.13 -0.00 0.48 -0.75 4.63 4.22 2kdoA12 HIS 173 HB2 -0.16 0.01 -0.31 -0.04 3.26 2.76 2kdoA12 HIS 173 HB3 -0.09 0.08 -0.12 -0.04 3.20 3.02 2kdoA12 HIS 173 HD2 -0.06 0.23 -0.61 -0.04 6.97 6.49 2kdoA12 HIS 173 HE1 -0.17 -0.09 -0.12 -0.04 7.75 7.33 2kdoA12 MET 174 H -0.54 0.12 0.08 -0.55 8.47 7.57 2kdoA12 MET 174 HA -0.09 0.26 0.91 -0.75 4.52 4.84 2kdoA12 MET 174 HB2 -0.09 0.00 0.12 -0.04 2.15 2.14 2kdoA12 MET 174 HB3 -0.10 0.01 -0.06 -0.04 2.03 1.83 2kdoA12 MET 174 HG2 -0.21 -0.06 -0.03 -0.04 2.63 2.29 2kdoA12 MET 174 HG3 -0.16 0.04 -0.32 -0.04 2.56 2.08 2kdoA12 MET 174 HE3 -0.07 -0.00 -0.08 -0.04 2.10 1.91 2kdoA12 ARG 175 H -0.07 0.12 0.17 -0.55 8.46 8.13 2kdoA12 ARG 175 HA -0.04 0.36 0.86 -0.75 4.34 4.77 2kdoA12 ARG 175 HB2 -0.04 -0.06 0.16 -0.04 1.90 1.92 2kdoA12 ARG 175 HB3 -0.03 -0.02 0.00 -0.04 1.80 1.71 2kdoA12 ARG 175 HG2 0.02 0.32 0.07 -0.04 1.67 2.05 2kdoA12 ARG 175 HG3 0.01 -0.04 -0.03 -0.04 1.67 1.57 2kdoA12 ARG 175 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 2kdoA12 ARG 175 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 2kdoA12 LEU 176 H -0.02 0.20 0.29 -0.55 8.37 8.29 2kdoA12 LEU 176 HA -0.05 0.14 1.10 -0.75 4.35 4.79 2kdoA12 LEU 176 HB2 0.02 -0.07 0.11 -0.04 1.64 1.66 2kdoA12 LEU 176 HB3 0.02 0.10 0.10 -0.04 1.64 1.82 2kdoA12 LEU 176 HG -0.06 0.01 -0.30 -0.04 1.64 1.24 2kdoA12 LEU 176 HD13 -0.11 0.02 -0.13 -0.04 0.93 0.67 2kdoA12 LEU 176 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 2kdoA12 ARG 177 H -0.06 0.88 0.39 -0.55 8.46 9.11 2kdoA12 ARG 177 HA -0.45 0.43 1.06 -0.75 4.34 4.62 2kdoA12 ARG 177 HB2 -0.14 -0.04 -0.09 -0.04 1.90 1.58 2kdoA12 ARG 177 HB3 -0.31 -0.01 -0.02 -0.04 1.80 1.42 2kdoA12 ARG 177 HG2 -0.14 0.05 -0.27 -0.04 1.67 1.26 2kdoA12 ARG 177 HG3 -0.11 -0.13 -0.49 -0.04 1.67 0.89 2kdoA12 ARG 177 HD2 -0.07 -0.06 -0.21 -0.04 3.22 2.84 2kdoA12 ARG 177 HD3 -0.07 0.06 -0.41 -0.04 3.22 2.76 2kdoA12 PHE 178 H -0.62 0.21 0.24 -0.55 8.34 7.62 2kdoA12 PHE 178 HA -0.01 0.20 0.82 -0.75 4.62 4.89 2kdoA12 PHE 178 HB2 -0.00 0.03 -0.20 -0.04 3.15 2.94 2kdoA12 PHE 178 HB3 0.00 0.02 -0.16 -0.04 3.06 2.88 2kdoA12 PHE 178 HD2 -0.00 0.07 -0.09 -0.04 7.28 7.22 2kdoA12 PHE 178 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 2kdoA12 PHE 178 HZ 0.00 0.00 -0.16 -0.04 7.32 7.13 2kdoA12 ILE 179 H 0.10 0.83 0.30 -0.55 8.25 8.93 2kdoA12 ILE 179 HA 0.05 0.09 0.86 -0.75 4.18 4.42 2kdoA12 ILE 179 HB 0.01 -0.02 -0.02 -0.04 1.89 1.81 2kdoA12 ILE 179 HG12 0.02 0.01 -0.20 -0.04 1.49 1.28 2kdoA12 ILE 179 HG13 0.02 -0.07 -0.07 -0.04 1.21 1.04 2kdoA12 ILE 179 HG23 0.03 0.02 0.08 -0.04 0.93 1.02 2kdoA12 ILE 179 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 2kdoA12 LEU 180 H 0.05 0.21 0.12 -0.55 8.37 8.20 2kdoA12 LEU 180 HA 0.03 0.13 0.49 -0.75 4.35 4.24 2kdoA12 LEU 180 HB2 0.02 0.10 0.09 -0.04 1.64 1.81 2kdoA12 LEU 180 HB3 0.05 0.03 -0.17 -0.04 1.64 1.51 2kdoA12 LEU 180 HG 0.03 -0.02 -0.22 -0.04 1.64 1.40 2kdoA12 LEU 180 HD13 -0.01 0.02 -0.35 -0.04 0.93 0.54 2kdoA12 LEU 180 HD23 0.14 -0.02 -0.15 -0.04 0.89 0.83 2kdoA12 PRO 181 HA 0.01 0.28 0.67 -0.51 4.44 4.89 2kdoA12 PRO 181 HB2 0.01 -0.11 0.14 -0.04 2.28 2.27 2kdoA12 PRO 181 HB3 0.01 0.10 0.19 -0.04 2.02 2.28 2kdoA12 PRO 181 HG2 0.01 -0.07 0.12 -0.04 2.03 2.05 2kdoA12 PRO 181 HG3 0.01 0.12 0.12 -0.04 2.03 2.24 2kdoA12 PRO 181 HD2 0.01 0.19 0.27 -0.04 3.68 4.12 2kdoA12 PRO 181 HD3 0.01 0.17 0.19 -0.04 3.65 3.98 2kdoA12 VAL 182 H 0.01 0.52 0.33 -0.55 8.24 8.56 2kdoA12 VAL 182 HA 0.00 0.04 0.36 -0.75 4.13 3.78 2kdoA12 VAL 182 HB 0.01 -0.03 0.13 -0.04 2.12 2.20 2kdoA12 VAL 182 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 2kdoA12 VAL 182 HG23 0.01 0.08 0.06 -0.04 0.95 1.05 2kdoA12 ASN 183 H 0.01 0.07 -0.23 -0.55 8.53 7.83 2kdoA12 ASN 183 HA 0.01 0.09 0.33 -0.75 4.76 4.43 2kdoA12 ASN 183 HB2 0.01 0.00 0.10 -0.04 2.88 2.95 2kdoA12 ASN 183 HB3 0.01 -0.04 0.06 -0.04 2.79 2.77 2kdoA12 ASN 183 HD21 0.00 -0.02 -0.11 -0.04 7.03 6.86 2kdoA12 ASN 183 HD22 0.00 0.03 -0.07 -0.04 7.74 7.66 2kdoA12 GLU 184 H 0.01 0.18 -0.23 -0.55 8.60 8.01 2kdoA12 GLU 184 HA -0.00 0.21 0.81 -0.75 4.29 4.55 2kdoA12 GLU 184 HB2 0.00 -0.00 0.04 -0.04 2.09 2.09 2kdoA12 GLU 184 HB3 -0.01 0.01 0.01 -0.04 1.99 1.96 2kdoA12 GLU 184 HG2 -0.00 0.11 0.05 -0.04 2.34 2.46 2kdoA12 GLU 184 HG3 -0.00 -0.01 -0.12 -0.04 2.34 2.17 2kdoA12 GLY 185 H 0.01 0.52 -0.03 -0.55 8.43 8.37 2kdoA12 GLY 185 HA2 0.00 0.03 0.36 -0.51 4.01 3.90 2kdoA12 GLY 185 HA3 0.01 0.05 0.27 -0.51 4.01 3.83 2kdoA12 LYS 186 H 0.00 0.58 -0.29 -0.55 8.42 8.15 2kdoA12 LYS 186 HA 0.01 -0.01 0.34 -0.75 4.32 3.91 2kdoA12 LYS 186 HB2 0.01 0.19 0.03 -0.04 1.87 2.06 2kdoA12 LYS 186 HB3 0.01 0.00 -0.00 -0.04 1.79 1.76 2kdoA12 LYS 186 HG2 0.02 -0.04 0.03 -0.04 1.46 1.44 2kdoA12 LYS 186 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 2kdoA12 LYS 186 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 2kdoA12 LYS 186 HD3 0.02 0.03 -0.04 -0.04 1.68 1.65 2kdoA12 LYS 186 HE2 0.02 0.04 -0.02 -0.04 2.99 2.99 2kdoA12 LYS 186 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.95 2kdoA12 LYS 187 H -0.00 0.40 -0.68 -0.55 8.42 7.58 2kdoA12 LYS 187 HA -0.00 0.12 0.53 -0.75 4.32 4.22 2kdoA12 LYS 187 HB2 -0.02 0.32 0.18 -0.04 1.87 2.31 2kdoA12 LYS 187 HB3 -0.02 0.00 -0.05 -0.04 1.79 1.68 2kdoA12 LYS 187 HG2 -0.01 0.01 0.05 -0.04 1.46 1.47 2kdoA12 LYS 187 HG3 -0.00 -0.00 0.04 -0.04 1.46 1.46 2kdoA12 LYS 187 HD2 0.00 -0.15 -0.18 -0.04 1.69 1.32 2kdoA12 LYS 187 HD3 -0.00 0.05 0.05 -0.04 1.68 1.74 2kdoA12 LYS 187 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2kdoA12 LYS 187 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 2kdoA12 LEU 188 H -0.03 0.29 -0.02 -0.55 8.37 8.06 2kdoA12 LEU 188 HA -0.03 0.16 0.57 -0.75 4.35 4.29 2kdoA12 LEU 188 HB2 -0.12 -0.07 0.04 -0.04 1.64 1.45 2kdoA12 LEU 188 HB3 -0.12 0.04 -0.05 -0.04 1.64 1.47 2kdoA12 LEU 188 HG -0.03 0.25 0.16 -0.04 1.64 1.98 2kdoA12 LEU 188 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 2kdoA12 LEU 188 HD23 -0.17 0.00 -0.02 -0.04 0.89 0.66 2kdoA12 LYS 189 H 0.00 0.42 -0.18 -0.55 8.42 8.11 2kdoA12 LYS 189 HA 0.03 -0.01 0.34 -0.75 4.32 3.92 2kdoA12 LYS 189 HB2 0.01 0.02 0.01 -0.04 1.87 1.87 2kdoA12 LYS 189 HB3 0.02 0.10 0.08 -0.04 1.79 1.94 2kdoA12 LYS 189 HG2 0.05 0.05 -0.35 -0.04 1.46 1.17 2kdoA12 LYS 189 HG3 0.04 -0.05 -0.03 -0.04 1.46 1.38 2kdoA12 LYS 189 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.58 2kdoA12 LYS 189 HD3 0.04 0.03 -0.02 -0.04 1.68 1.69 2kdoA12 LYS 189 HE2 0.11 -0.02 -0.07 -0.04 2.99 2.98 2kdoA12 LYS 189 HE3 0.10 -0.02 -0.04 -0.04 2.99 2.98 2kdoA12 GLU 190 H 0.02 0.30 -0.46 -0.55 8.60 7.92 2kdoA12 GLU 190 HA 0.04 0.16 0.76 -0.75 4.29 4.49 2kdoA12 GLU 190 HB2 0.03 0.04 0.14 -0.04 2.09 2.25 2kdoA12 GLU 190 HB3 0.03 -0.04 0.04 -0.04 1.99 1.99 2kdoA12 GLU 190 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 2kdoA12 GLU 190 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 2kdoA12 LYS 191 H 0.02 0.22 -0.47 -0.55 8.42 7.63 2kdoA12 LYS 191 HA 0.03 0.28 0.96 -0.75 4.32 4.84 2kdoA12 LYS 191 HB2 0.01 0.13 -0.02 -0.04 1.87 1.95 2kdoA12 LYS 191 HB3 -0.00 -0.09 0.02 -0.04 1.79 1.68 2kdoA12 LYS 191 HG2 0.02 0.03 0.15 -0.04 1.46 1.63 2kdoA12 LYS 191 HG3 0.02 0.06 0.05 -0.04 1.46 1.55 2kdoA12 LYS 191 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 2kdoA12 LYS 191 HD3 -0.00 -0.06 -0.05 -0.04 1.68 1.52 2kdoA12 LYS 191 HE2 0.03 0.04 0.02 -0.04 2.99 3.03 2kdoA12 LYS 191 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 2kdoA12 LEU 192 H 0.02 0.57 0.19 -0.55 8.37 8.61 2kdoA12 LEU 192 HA 0.03 0.17 0.72 -0.75 4.35 4.51 2kdoA12 LEU 192 HB2 0.01 0.09 0.13 -0.04 1.64 1.83 2kdoA12 LEU 192 HB3 0.08 -0.01 -0.09 -0.04 1.64 1.58 2kdoA12 LEU 192 HG -0.00 0.00 -0.02 -0.04 1.64 1.58 2kdoA12 LEU 192 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.80 2kdoA12 LEU 192 HD23 0.08 0.00 -0.03 -0.04 0.89 0.90 2kdoA12 LYS 193 H 0.05 0.20 0.01 -0.55 8.42 8.12 2kdoA12 LYS 193 HA 0.06 0.01 0.29 -0.75 4.32 3.92 2kdoA12 LYS 193 HB2 0.06 0.20 0.15 -0.04 1.87 2.24 2kdoA12 LYS 193 HB3 0.07 -0.04 -0.01 -0.04 1.79 1.78 2kdoA12 LYS 193 HG2 0.07 -0.10 -0.00 -0.04 1.46 1.39 2kdoA12 LYS 193 HG3 0.06 0.17 0.15 -0.04 1.46 1.80 2kdoA12 LYS 193 HD2 0.08 -0.07 -0.01 -0.04 1.69 1.65 2kdoA12 LYS 193 HD3 0.12 0.04 0.01 -0.04 1.68 1.81 2kdoA12 LYS 193 HE2 0.10 0.03 -0.03 -0.04 2.99 3.05 2kdoA12 LYS 193 HE3 0.09 -0.04 -0.05 -0.04 2.99 2.95 2kdoA12 PRO 194 HA 0.04 0.01 0.28 -0.51 4.44 4.27 2kdoA12 PRO 194 HB2 0.05 0.19 -0.17 -0.04 2.28 2.31 2kdoA12 PRO 194 HB3 0.04 -0.05 -0.03 -0.04 2.02 1.94 2kdoA12 PRO 194 HG2 0.04 0.20 -0.36 -0.04 2.03 1.88 2kdoA12 PRO 194 HG3 0.04 0.24 -0.25 -0.04 2.03 2.01 2kdoA12 PRO 194 HD2 0.04 -0.16 -0.65 -0.04 3.68 2.87 2kdoA12 PRO 194 HD3 0.05 0.12 -0.11 -0.04 3.65 3.67 2kdoA12 LEU 195 H 0.04 0.21 -0.85 -0.55 8.37 7.22 2kdoA12 LEU 195 HA 0.03 0.27 0.53 -0.75 4.35 4.43 2kdoA12 LEU 195 HB2 0.04 0.03 0.06 -0.04 1.64 1.73 2kdoA12 LEU 195 HB3 0.03 -0.09 0.12 -0.04 1.64 1.66 2kdoA12 LEU 195 HG 0.04 0.12 0.11 -0.04 1.64 1.86 2kdoA12 LEU 195 HD13 0.04 -0.05 0.07 -0.04 0.93 0.94 2kdoA12 LEU 195 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.87 2kdoA12 ILE 196 H 0.03 0.48 -0.30 -0.55 8.25 7.91 2kdoA12 ILE 196 HA 0.02 0.04 0.34 -0.75 4.18 3.82 2kdoA12 ILE 196 HB -0.03 0.15 -0.40 -0.04 1.89 1.58 2kdoA12 ILE 196 HG12 -0.01 -0.07 0.12 -0.04 1.49 1.49 2kdoA12 ILE 196 HG13 0.00 0.02 0.03 -0.04 1.21 1.23 2kdoA12 ILE 196 HG23 -0.04 -0.01 0.03 -0.04 0.93 0.86 2kdoA12 ILE 196 HD13 -0.03 -0.01 0.00 -0.04 0.88 0.80 2kdoA12 LYS 197 H 0.02 0.10 -0.81 -0.55 8.42 7.17 2kdoA12 LYS 197 HA 0.01 0.13 0.56 -0.75 4.32 4.27 2kdoA12 LYS 197 HB2 0.03 0.00 0.08 -0.04 1.87 1.95 2kdoA12 LYS 197 HB3 0.04 -0.02 0.23 -0.04 1.79 2.00 2kdoA12 LYS 197 HG2 0.00 -0.00 0.01 -0.04 1.46 1.43 2kdoA12 LYS 197 HG3 -0.01 0.13 -0.02 -0.04 1.46 1.52 2kdoA12 LYS 197 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 2kdoA12 LYS 197 HD3 0.03 -0.05 0.05 -0.04 1.68 1.67 2kdoA12 LYS 197 HE2 -0.01 0.07 0.02 -0.04 2.99 3.02 2kdoA12 LYS 197 HE3 0.02 -0.04 0.03 -0.04 2.99 2.95 2kdoA12 VAL 198 H 0.03 0.58 -0.45 -0.55 8.24 7.85 2kdoA12 VAL 198 HA 0.05 0.20 0.91 -0.75 4.13 4.53 2kdoA12 VAL 198 HB 0.05 -0.02 -0.09 -0.04 2.12 2.02 2kdoA12 VAL 198 HG13 0.09 -0.01 -0.35 -0.04 0.97 0.66 2kdoA12 VAL 198 HG23 0.05 -0.02 -0.11 -0.04 0.95 0.83 2kdoA12 ILE 199 H 0.02 0.69 0.28 -0.55 8.25 8.69 2kdoA12 ILE 199 HA 0.01 0.16 0.78 -0.75 4.18 4.37 2kdoA12 ILE 199 HB -0.01 -0.06 -0.00 -0.04 1.89 1.78 2kdoA12 ILE 199 HG12 0.01 0.03 -0.15 -0.04 1.49 1.34 2kdoA12 ILE 199 HG13 0.02 0.06 -0.21 -0.04 1.21 1.04 2kdoA12 ILE 199 HG23 -0.00 0.01 -0.11 -0.04 0.93 0.79 2kdoA12 ILE 199 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.66 2kdoA12 GLU 200 H 0.01 0.19 0.10 -0.55 8.60 8.36 2kdoA12 GLU 200 HA 0.03 0.03 0.47 -0.75 4.29 4.06 2kdoA12 GLU 200 HB2 0.01 0.02 0.22 -0.04 2.09 2.30 2kdoA12 GLU 200 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 2kdoA12 GLU 200 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 2kdoA12 GLU 200 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 2kdoA12 SER 201 H 0.01 0.39 0.33 -0.55 8.46 8.64 2kdoA12 SER 201 HA -0.01 0.07 0.50 -0.75 4.49 4.30 2kdoA12 SER 201 HB2 -0.04 -0.04 -0.12 -0.04 3.95 3.71 2kdoA12 SER 201 HB3 -0.04 -0.03 0.07 -0.04 3.93 3.88 2kdoA12 GLU 202 H 0.04 0.05 0.13 -0.55 8.60 8.28 2kdoA12 GLU 202 HA -0.09 0.43 0.82 -0.75 4.29 4.69 2kdoA12 GLU 202 HB2 -0.01 0.05 -0.03 -0.04 2.09 2.06 2kdoA12 GLU 202 HB3 -0.20 0.01 0.01 -0.04 1.99 1.78 2kdoA12 GLU 202 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.33 2kdoA12 GLU 202 HG3 -0.00 -0.05 0.10 -0.04 2.34 2.34 2kdoA12 ASP 203 H -0.13 0.34 0.26 -0.55 8.40 8.33 2kdoA12 ASP 203 HA 0.03 0.10 1.01 -0.75 4.63 5.00 2kdoA12 ASP 203 HB2 -0.05 0.07 0.14 -0.04 2.71 2.84 2kdoA12 ASP 203 HB3 -0.05 -0.03 0.30 -0.04 2.70 2.88 2kdoA12 TYR 204 H 0.20 0.22 0.06 -0.55 8.29 8.22 2kdoA12 TYR 204 HA -0.03 0.16 0.80 -0.75 4.56 4.74 2kdoA12 TYR 204 HB2 -0.11 0.01 0.14 -0.04 3.06 3.06 2kdoA12 TYR 204 HB3 -0.06 0.03 0.08 -0.04 2.98 2.98 2kdoA12 TYR 204 HD2 -0.08 0.06 -0.07 -0.04 7.15 7.02 2kdoA12 TYR 204 HE2 -0.02 -0.00 -0.03 -0.04 6.85 6.75 2kdoA12 GLY 205 H -0.01 0.41 -0.14 -0.55 8.43 8.15 2kdoA12 GLY 205 HA2 0.04 0.21 0.63 -0.51 4.01 4.38 2kdoA12 GLY 205 HA3 0.02 -0.08 0.35 -0.51 4.01 3.79 2kdoA12 GLN 206 H 0.01 0.14 0.16 -0.55 8.47 8.24 2kdoA12 GLN 206 HA 0.01 0.14 0.60 -0.75 4.36 4.36 2kdoA12 GLN 206 HB2 0.01 -0.00 0.12 -0.04 2.15 2.24 2kdoA12 GLN 206 HB3 0.01 -0.01 0.10 -0.04 2.02 2.07 2kdoA12 GLN 206 HG2 0.01 0.03 0.05 -0.04 2.40 2.45 2kdoA12 GLN 206 HG3 0.01 0.04 0.03 -0.04 2.39 2.43 2kdoA12 GLN 206 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 2kdoA12 GLN 206 HE22 0.01 0.04 0.02 -0.04 7.69 7.72 2kdoA12 GLN 207 H -0.00 0.07 -0.02 -0.55 8.47 7.97 2kdoA12 GLN 207 HA 0.00 0.16 0.97 -0.75 4.36 4.74 2kdoA12 GLN 207 HB2 0.01 0.00 -0.18 -0.04 2.15 1.94 2kdoA12 GLN 207 HB3 0.00 -0.06 -0.06 -0.04 2.02 1.86 2kdoA12 GLN 207 HG2 -0.01 0.03 -0.57 -0.04 2.40 1.80 2kdoA12 GLN 207 HG3 0.00 -0.06 -0.07 -0.04 2.39 2.22 2kdoA12 GLN 207 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.88 2kdoA12 GLN 207 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 2kdoA12 LEU 208 H 0.01 0.62 0.19 -0.55 8.37 8.64 2kdoA12 LEU 208 HA -0.09 0.38 1.01 -0.75 4.35 4.90 2kdoA12 LEU 208 HB2 -0.04 -0.03 -0.02 -0.04 1.64 1.50 2kdoA12 LEU 208 HB3 0.02 -0.02 0.21 -0.04 1.64 1.81 2kdoA12 LEU 208 HG -0.03 -0.03 -0.14 -0.04 1.64 1.40 2kdoA12 LEU 208 HD13 -0.31 0.04 -0.04 -0.04 0.93 0.59 2kdoA12 LEU 208 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 2kdoA12 GLU 209 H -0.07 0.24 0.12 -0.55 8.60 8.34 2kdoA12 GLU 209 HA -0.09 0.52 1.01 -0.75 4.29 4.98 2kdoA12 GLU 209 HB2 -0.05 -0.07 0.05 -0.04 2.09 1.97 2kdoA12 GLU 209 HB3 -0.10 -0.00 0.14 -0.04 1.99 1.98 2kdoA12 GLU 209 HG2 -0.16 0.01 -0.12 -0.04 2.34 2.02 2kdoA12 GLU 209 HG3 -0.14 0.15 -0.19 -0.04 2.34 2.12 2kdoA12 ILE 210 H -0.74 0.26 0.31 -0.55 8.25 7.53 2kdoA12 ILE 210 HA -0.20 0.21 0.82 -0.75 4.18 4.26 2kdoA12 ILE 210 HB 0.07 0.00 -0.06 -0.04 1.89 1.86 2kdoA12 ILE 210 HG12 -0.08 -0.02 -0.25 -0.04 1.49 1.11 2kdoA12 ILE 210 HG13 0.05 0.03 -0.47 -0.04 1.21 0.78 2kdoA12 ILE 210 HG23 0.02 0.03 -0.05 -0.04 0.93 0.88 2kdoA12 ILE 210 HD13 0.09 0.01 -0.11 -0.04 0.88 0.83 2kdoA12 VAL 211 H -0.13 0.23 0.09 -0.55 8.24 7.88 2kdoA12 VAL 211 HA -0.21 0.34 1.07 -0.75 4.13 4.58 2kdoA12 VAL 211 HB -0.05 -0.04 0.07 -0.04 2.12 2.06 2kdoA12 VAL 211 HG13 -0.04 0.04 -0.15 -0.04 0.97 0.78 2kdoA12 VAL 211 HG23 -0.12 0.01 -0.24 -0.04 0.95 0.55 2kdoA12 CYS 212 H 0.06 0.18 0.23 -0.55 8.50 8.43 2kdoA12 CYS 212 HA 0.08 0.26 1.03 -0.75 4.58 5.19 2kdoA12 CYS 212 HB2 0.13 0.08 0.08 -0.04 2.97 3.22 2kdoA12 CYS 212 HB3 0.19 -0.01 -0.02 -0.04 2.97 3.09 2kdoA12 LEU 213 H 0.10 -0.00 0.21 -0.55 8.37 8.13 2kdoA12 LEU 213 HA 0.18 0.05 0.51 -0.75 4.35 4.33 2kdoA12 LEU 213 HB2 0.08 -0.20 0.33 -0.04 1.64 1.81 2kdoA12 LEU 213 HB3 0.18 0.21 0.07 -0.04 1.64 2.06 2kdoA12 LEU 213 HG 0.12 0.01 0.03 -0.04 1.64 1.75 2kdoA12 LEU 213 HD13 0.30 0.02 0.00 -0.04 0.93 1.22 2kdoA12 LEU 213 HD23 0.16 -0.02 0.01 -0.04 0.89 1.00 2kdoA12 ILE 214 H 0.10 0.13 0.25 -0.55 8.25 8.18 2kdoA12 ILE 214 HA 0.08 0.16 0.81 -0.75 4.18 4.48 2kdoA12 ILE 214 HB 0.03 0.02 -0.13 -0.04 1.89 1.78 2kdoA12 ILE 214 HG12 -0.01 0.02 -0.33 -0.04 1.49 1.12 2kdoA12 ILE 214 HG13 0.02 -0.03 -0.06 -0.04 1.21 1.10 2kdoA12 ILE 214 HG23 0.01 0.02 0.11 -0.04 0.93 1.03 2kdoA12 ILE 214 HD13 -0.00 -0.00 -0.06 -0.04 0.88 0.78 2kdoA12 ASP 215 H -0.09 0.08 0.16 -0.55 8.40 8.00 2kdoA12 ASP 215 HA -0.26 0.26 0.87 -0.75 4.63 4.74 2kdoA12 ASP 215 HB2 -0.08 -0.08 -0.00 -0.04 2.71 2.51 2kdoA12 ASP 215 HB3 -0.12 0.15 -0.02 -0.04 2.70 2.66 2kdoA12 PRO 216 HA -0.55 0.04 0.49 -0.51 4.44 3.91 2kdoA12 PRO 216 HB2 -0.13 -0.12 0.12 -0.04 2.28 2.10 2kdoA12 PRO 216 HB3 -0.28 0.08 0.02 -0.04 2.02 1.80 2kdoA12 PRO 216 HG2 -0.10 0.22 -0.17 -0.04 2.03 1.93 2kdoA12 PRO 216 HG3 -0.09 -0.03 -0.12 -0.04 2.03 1.75 2kdoA12 PRO 216 HD2 -0.15 0.13 0.16 -0.04 3.68 3.78 2kdoA12 PRO 216 HD3 -0.22 0.15 0.10 -0.04 3.65 3.64 2kdoA12 GLY 217 H 0.19 0.11 0.11 -0.55 8.43 8.30 2kdoA12 GLY 217 HA2 0.03 -0.00 0.46 -0.51 4.01 3.99 2kdoA12 GLY 217 HA3 -0.07 0.29 0.56 -0.51 4.01 4.29 2kdoA12 CYS 218 H 0.01 0.64 0.37 -0.55 8.50 8.98 2kdoA12 CYS 218 HA 0.09 0.00 0.45 -0.75 4.58 4.37 2kdoA12 CYS 218 HB2 0.05 -0.01 0.20 -0.04 2.97 3.16 2kdoA12 CYS 218 HB3 0.05 0.00 0.14 -0.04 2.97 3.12 2kdoA12 PHE 219 H 0.33 0.12 -1.40 -0.55 8.34 6.83 2kdoA12 PHE 219 HA 0.01 0.18 0.65 -0.75 4.62 4.71 2kdoA12 PHE 219 HB2 0.06 -0.01 0.09 -0.04 3.15 3.24 2kdoA12 PHE 219 HB3 -0.11 0.27 0.08 -0.04 3.06 3.27 2kdoA12 PHE 219 HD2 0.04 -0.05 -0.15 -0.04 7.28 7.08 2kdoA12 PHE 219 HE2 0.04 0.00 0.01 -0.04 7.38 7.40 2kdoA12 PHE 219 HZ 0.05 0.02 -0.00 -0.04 7.32 7.35 2kdoA12 ARG 220 H -0.32 0.36 -0.08 -0.55 8.46 7.86 2kdoA12 ARG 220 HA -0.54 0.10 0.46 -0.75 4.34 3.60 2kdoA12 ARG 220 HB2 -0.13 0.07 0.18 -0.04 1.90 1.98 2kdoA12 ARG 220 HB3 -0.15 0.03 -0.02 -0.04 1.80 1.63 2kdoA12 ARG 220 HG2 -0.79 -0.00 0.08 -0.04 1.67 0.91 2kdoA12 ARG 220 HG3 -0.15 0.02 0.06 -0.04 1.67 1.57 2kdoA12 ARG 220 HD2 -0.23 0.00 0.03 -0.04 3.22 2.99 2kdoA12 ARG 220 HD3 -0.73 -0.02 -0.01 -0.04 3.22 2.42 2kdoA12 GLU 221 H -0.03 0.15 -0.14 -0.55 8.60 8.02 2kdoA12 GLU 221 HA -0.00 0.08 0.35 -0.75 4.29 3.96 2kdoA12 GLU 221 HB2 0.04 0.12 0.01 -0.04 2.09 2.23 2kdoA12 GLU 221 HB3 0.04 0.05 0.04 -0.04 1.99 2.08 2kdoA12 GLU 221 HG2 0.06 0.04 0.02 -0.04 2.34 2.42 2kdoA12 GLU 221 HG3 0.03 -0.03 0.01 -0.04 2.34 2.31 2kdoA12 ILE 222 H 0.00 0.09 -0.62 -0.55 8.25 7.18 2kdoA12 ILE 222 HA 0.04 0.15 0.58 -0.75 4.18 4.20 2kdoA12 ILE 222 HB 0.09 0.05 0.11 -0.04 1.89 2.09 2kdoA12 ILE 222 HG12 0.05 0.17 0.11 -0.04 1.49 1.77 2kdoA12 ILE 222 HG13 0.06 0.04 0.06 -0.04 1.21 1.33 2kdoA12 ILE 222 HG23 0.07 -0.00 -0.04 -0.04 0.93 0.92 2kdoA12 ILE 222 HD13 0.04 -0.00 -0.06 -0.04 0.88 0.82 2kdoA12 ASP 223 H -0.01 0.58 -0.06 -0.55 8.40 8.37 2kdoA12 ASP 223 HA 0.06 -0.04 0.39 -0.75 4.63 4.29 2kdoA12 ASP 223 HB2 0.07 0.04 0.15 -0.04 2.71 2.93 2kdoA12 ASP 223 HB3 -0.10 0.08 0.24 -0.04 2.70 2.87 2kdoA12 GLU 224 H -0.02 0.45 -0.38 -0.55 8.60 8.10 2kdoA12 GLU 224 HA -0.00 0.02 0.30 -0.75 4.29 3.85 2kdoA12 GLU 224 HB2 0.01 0.17 0.03 -0.04 2.09 2.25 2kdoA12 GLU 224 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.93 2kdoA12 GLU 224 HG2 -0.04 0.21 0.05 -0.04 2.34 2.52 2kdoA12 GLU 224 HG3 -0.01 -0.05 -0.01 -0.04 2.34 2.23 2kdoA12 LEU 225 H 0.02 0.34 -0.38 -0.55 8.37 7.80 2kdoA12 LEU 225 HA 0.02 0.17 0.79 -0.75 4.35 4.58 2kdoA12 LEU 225 HB2 0.02 -0.01 0.04 -0.04 1.64 1.66 2kdoA12 LEU 225 HB3 0.04 0.01 0.04 -0.04 1.64 1.68 2kdoA12 LEU 225 HG 0.03 0.35 0.25 -0.04 1.64 2.23 2kdoA12 LEU 225 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 2kdoA12 LEU 225 HD23 0.04 0.02 0.08 -0.04 0.89 0.99 2kdoA12 ILE 226 H 0.02 0.59 0.06 -0.55 8.25 8.38 2kdoA12 ILE 226 HA -0.02 -0.01 0.44 -0.75 4.18 3.82 2kdoA12 ILE 226 HB 0.04 0.05 0.14 -0.04 1.89 2.08 2kdoA12 ILE 226 HG12 0.04 0.22 0.01 -0.04 1.49 1.72 2kdoA12 ILE 226 HG13 0.08 -0.03 -0.08 -0.04 1.21 1.13 2kdoA12 ILE 226 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 2kdoA12 ILE 226 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 2kdoA12 LYS 227 H 0.01 0.74 -0.13 -0.55 8.42 8.48 2kdoA12 LYS 227 HA 0.00 -0.02 0.34 -0.75 4.32 3.89 2kdoA12 LYS 227 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 2kdoA12 LYS 227 HB3 0.02 0.00 0.08 -0.04 1.79 1.85 2kdoA12 LYS 227 HG2 0.01 0.16 -0.05 -0.04 1.46 1.54 2kdoA12 LYS 227 HG3 0.01 0.01 -0.24 -0.04 1.46 1.19 2kdoA12 LYS 227 HD2 0.00 0.02 -0.00 -0.04 1.69 1.66 2kdoA12 LYS 227 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 2kdoA12 LYS 227 HE2 0.02 -0.05 -0.06 -0.04 2.99 2.86 2kdoA12 LYS 227 HE3 0.01 0.13 -0.33 -0.04 2.99 2.76 2kdoA12 LYS 228 H -0.00 0.28 -0.68 -0.55 8.42 7.46 2kdoA12 LYS 228 HA -0.01 0.19 0.86 -0.75 4.32 4.60 2kdoA12 LYS 228 HB2 0.00 -0.02 0.16 -0.04 1.87 1.97 2kdoA12 LYS 228 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.71 2kdoA12 LYS 228 HG2 0.01 0.16 0.09 -0.04 1.46 1.68 2kdoA12 LYS 228 HG3 0.01 0.17 -0.00 -0.04 1.46 1.59 2kdoA12 LYS 228 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 2kdoA12 LYS 228 HD3 0.01 -0.05 0.03 -0.04 1.68 1.64 2kdoA12 LYS 228 HE2 0.03 -0.04 0.05 -0.04 2.99 3.00 2kdoA12 LYS 228 HE3 0.04 -0.06 0.01 -0.04 2.99 2.93 2kdoA12 GLU 229 H -0.03 0.21 -0.35 -0.55 8.60 7.88 2kdoA12 GLU 229 HA -0.04 0.25 0.89 -0.75 4.29 4.64 2kdoA12 GLU 229 HB2 -0.03 0.14 -0.01 -0.04 2.09 2.15 2kdoA12 GLU 229 HB3 -0.07 -0.14 0.25 -0.04 1.99 2.00 2kdoA12 GLU 229 HG2 -0.13 -0.07 -0.13 -0.04 2.34 1.97 2kdoA12 GLU 229 HG3 -0.05 0.06 -0.08 -0.04 2.34 2.23 2kdoA12 THR 230 H -0.15 0.22 0.21 -0.55 8.28 8.01 2kdoA12 THR 230 HA -0.19 0.15 0.54 -0.75 4.39 4.13 2kdoA12 THR 230 HB -0.62 0.01 0.04 -0.04 4.32 3.72 2kdoA12 THR 230 HG23 -0.47 0.02 0.01 -0.04 1.22 0.74 2kdoA12 LYS 231 H -0.09 0.41 0.02 -0.55 8.42 8.20 2kdoA12 LYS 231 HA -0.02 0.04 0.32 -0.75 4.32 3.91 2kdoA12 LYS 231 HB2 -0.00 -0.09 0.02 -0.04 1.87 1.75 2kdoA12 LYS 231 HB3 -0.01 0.15 0.13 -0.04 1.79 2.01 2kdoA12 LYS 231 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 2kdoA12 LYS 231 HG3 0.00 0.07 -0.09 -0.04 1.46 1.41 2kdoA12 LYS 231 HD2 0.02 0.02 0.13 -0.04 1.69 1.81 2kdoA12 LYS 231 HD3 0.03 -0.06 0.02 -0.04 1.68 1.63 2kdoA12 LYS 231 HE2 0.02 0.04 0.05 -0.04 2.99 3.06 2kdoA12 LYS 231 HE3 0.03 -0.05 0.05 -0.04 2.99 2.97 2kdoA12 GLY 232 H -0.04 0.05 -0.70 -0.55 8.43 7.19 2kdoA12 GLY 232 HA2 -0.01 0.15 0.64 -0.51 4.01 4.28 2kdoA12 GLY 232 HA3 -0.02 0.03 0.19 -0.51 4.01 3.71 2kdoA12 LYS 233 H -0.04 0.20 -0.69 -0.55 8.42 7.33 2kdoA12 LYS 233 HA -0.02 0.16 0.91 -0.75 4.32 4.62 2kdoA12 LYS 233 HB2 -0.06 0.15 0.09 -0.04 1.87 2.01 2kdoA12 LYS 233 HB3 -0.04 -0.11 -0.07 -0.04 1.79 1.53 2kdoA12 LYS 233 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.38 2kdoA12 LYS 233 HG3 -0.02 -0.09 0.08 -0.04 1.46 1.39 2kdoA12 LYS 233 HD2 -0.02 0.21 -0.18 -0.04 1.69 1.66 2kdoA12 LYS 233 HD3 -0.03 0.17 -0.14 -0.04 1.68 1.64 2kdoA12 LYS 233 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 2kdoA12 LYS 233 HE3 -0.01 -0.07 0.03 -0.04 2.99 2.90 2kdoA12 GLY 234 H -0.04 0.66 0.17 -0.55 8.43 8.68 2kdoA12 GLY 234 HA2 0.01 0.18 0.95 -0.51 4.01 4.64 2kdoA12 GLY 234 HA3 0.03 -0.06 0.24 -0.51 4.01 3.71 2kdoA12 SER 235 H 0.06 0.50 0.25 -0.55 8.46 8.72 2kdoA12 SER 235 HA 0.04 0.21 1.03 -0.75 4.49 5.01 2kdoA12 SER 235 HB2 0.03 0.01 0.03 -0.04 3.95 3.99 2kdoA12 SER 235 HB3 0.02 0.03 0.09 -0.04 3.93 4.04 2kdoA12 LEU 236 H 0.06 0.16 0.19 -0.55 8.37 8.23 2kdoA12 LEU 236 HA 0.15 0.17 0.86 -0.75 4.35 4.78 2kdoA12 LEU 236 HB2 0.10 0.06 0.15 -0.04 1.64 1.91 2kdoA12 LEU 236 HB3 0.11 -0.02 0.09 -0.04 1.64 1.77 2kdoA12 LEU 236 HG 0.04 -0.04 0.10 -0.04 1.64 1.70 2kdoA12 LEU 236 HD13 0.03 -0.01 -0.23 -0.04 0.93 0.68 2kdoA12 LEU 236 HD23 0.05 0.01 0.02 -0.04 0.89 0.92 2kdoA12 GLU 237 H 0.03 0.76 0.31 -0.55 8.60 9.15 2kdoA12 GLU 237 HA 0.00 0.12 0.68 -0.75 4.29 4.34 2kdoA12 GLU 237 HB2 0.00 0.08 -0.24 -0.04 2.09 1.89 2kdoA12 GLU 237 HB3 -0.02 -0.07 -0.12 -0.04 1.99 1.73 2kdoA12 GLU 237 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.24 2kdoA12 GLU 237 HG3 -0.02 0.21 0.02 -0.04 2.34 2.51 2kdoA12 VAL 238 H -0.02 0.14 0.16 -0.55 8.24 7.96 2kdoA12 VAL 238 HA -0.04 0.18 0.75 -0.75 4.13 4.27 2kdoA12 VAL 238 HB -0.04 0.06 0.03 -0.04 2.12 2.12 2kdoA12 VAL 238 HG13 -0.03 0.01 -0.03 -0.04 0.97 0.88 2kdoA12 VAL 238 HG23 -0.02 -0.02 -0.06 -0.04 0.95 0.81 2kdoA12 LEU 239 H -0.05 0.44 0.21 -0.55 8.37 8.42 2kdoA12 LEU 239 HA -0.04 0.07 0.65 -0.75 4.35 4.28 2kdoA12 LEU 239 HB2 -0.05 0.26 0.11 -0.04 1.64 1.92 2kdoA12 LEU 239 HB3 -0.04 -0.00 0.23 -0.04 1.64 1.79 2kdoA12 LEU 239 HG -0.06 -0.02 -0.11 -0.04 1.64 1.41 2kdoA12 LEU 239 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.79 2kdoA12 LEU 239 HD23 -0.04 -0.03 -0.08 -0.04 0.89 0.70 2kdoA12 ASN 240 H -0.03 0.45 -0.01 -0.55 8.53 8.39 2kdoA12 ASN 240 HA -0.02 0.19 0.59 -0.75 4.76 4.76 2kdoA12 ASN 240 HB2 -0.02 0.00 0.11 -0.04 2.88 2.93 2kdoA12 ASN 240 HB3 -0.02 -0.01 -0.02 -0.04 2.79 2.70 2kdoA12 ASN 240 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.95 2kdoA12 ASN 240 HD22 -0.01 0.00 -0.05 -0.04 7.74 7.64 2kdoA12 LEU 241 H -0.03 0.05 -0.32 -0.55 8.37 7.52 2kdoA12 LEU 241 HA -0.02 0.04 0.60 -0.75 4.35 4.21 2kdoA12 LEU 241 HB2 -0.03 -0.01 0.11 -0.04 1.64 1.66 2kdoA12 LEU 241 HB3 -0.02 0.13 0.11 -0.04 1.64 1.81 2kdoA12 LEU 241 HG -0.02 0.03 -0.02 -0.04 1.64 1.59 2kdoA12 LEU 241 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.87 2kdoA12 LEU 241 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 2kdoA12 LYS 242 H -0.02 0.45 0.09 -0.55 8.42 8.39 2kdoA12 LYS 242 HA -0.02 0.24 0.78 -0.75 4.32 4.57 2kdoA12 LYS 242 HB2 -0.02 0.02 0.00 -0.04 1.87 1.83 2kdoA12 LYS 242 HB3 -0.01 -0.00 0.14 -0.04 1.79 1.87 2kdoA12 LYS 242 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.36 2kdoA12 LYS 242 HG3 -0.02 0.05 -0.44 -0.04 1.46 1.01 2kdoA12 LYS 242 HD2 -0.02 0.11 -0.01 -0.04 1.69 1.72 2kdoA12 LYS 242 HD3 -0.02 -0.03 -0.11 -0.04 1.68 1.48 2kdoA12 LYS 242 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2kdoA12 LYS 242 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2kdoA12 ASP 243 H -0.01 -0.02 -0.09 -0.55 8.40 7.72 2kdoA12 ASP 243 HA -0.01 0.23 0.89 -0.75 4.63 4.98 2kdoA12 ASP 243 HB2 -0.01 0.03 0.02 -0.04 2.71 2.71 2kdoA12 ASP 243 HB3 -0.01 -0.08 0.15 -0.04 2.70 2.71 2kdoA12 VAL 244 H -0.01 -0.01 0.07 -0.55 8.24 7.74 2kdoA12 VAL 244 HA -0.01 0.19 0.84 -0.75 4.13 4.40 2kdoA12 VAL 244 HB -0.01 -0.03 0.01 -0.04 2.12 2.05 2kdoA12 VAL 244 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.84 2kdoA12 VAL 244 HG23 -0.01 0.06 0.04 -0.04 0.95 1.00 2kdoA12 GLU 245 H -0.01 0.08 0.11 -0.55 8.60 8.24 2kdoA12 GLU 245 HA -0.01 0.11 0.45 -0.75 4.29 4.09 2kdoA12 GLU 245 HB2 -0.01 0.07 0.02 -0.04 2.09 2.13 2kdoA12 GLU 245 HB3 -0.01 0.02 0.09 -0.04 1.99 2.04 2kdoA12 GLU 245 HG2 -0.01 -0.05 0.11 -0.04 2.34 2.35 2kdoA12 GLU 245 HG3 -0.01 -0.00 -0.06 -0.04 2.34 2.23 2kdoA12 GLU 246 H -0.02 0.27 0.22 -0.55 8.60 8.53 2kdoA12 GLU 246 HA -0.02 0.09 0.65 -0.75 4.29 4.26 2kdoA12 GLU 246 HB2 -0.02 0.08 -0.27 -0.04 2.09 1.83 2kdoA12 GLU 246 HB3 -0.03 0.03 -0.06 -0.04 1.99 1.89 2kdoA12 GLU 246 HG2 -0.02 -0.17 0.09 -0.04 2.34 2.20 2kdoA12 GLU 246 HG3 -0.02 0.02 -0.00 -0.04 2.34 2.30 2kdoA12 GLY 247 H -0.01 0.06 -0.01 -0.55 8.43 7.92 2kdoA12 GLY 247 HA2 -0.01 0.08 0.14 -0.51 4.01 3.72 2kdoA12 GLY 247 HA3 -0.01 0.25 0.90 -0.51 4.01 4.64 2kdoA12 ASP 248 H 0.04 0.64 0.17 -0.55 8.40 8.70 2kdoA12 ASP 248 HA -0.04 0.15 0.99 -0.75 4.63 4.98 2kdoA12 ASP 248 HB2 -0.02 0.03 -0.03 -0.04 2.71 2.64 2kdoA12 ASP 248 HB3 0.02 -0.04 0.18 -0.04 2.70 2.82 2kdoA12 GLU 249 H -0.10 0.18 0.12 -0.55 8.60 8.26 2kdoA12 GLU 249 HA -0.42 0.24 0.82 -0.75 4.29 4.18 2kdoA12 GLU 249 HB2 -0.08 0.01 0.12 -0.04 2.09 2.10 2kdoA12 GLU 249 HB3 -0.03 0.01 -0.02 -0.04 1.99 1.90 2kdoA12 GLU 249 HG2 -0.01 0.04 -0.04 -0.04 2.34 2.28 2kdoA12 GLU 249 HG3 -0.04 0.00 -0.11 -0.04 2.34 2.16 2kdoA12 LYS 250 H -0.20 0.04 -0.01 -0.55 8.42 7.69 2kdoA12 LYS 250 HA -0.09 0.08 0.67 -0.75 4.32 4.23 2kdoA12 LYS 250 HB2 -0.07 -0.02 0.12 -0.04 1.87 1.86 2kdoA12 LYS 250 HB3 -0.08 0.08 0.10 -0.04 1.79 1.85 2kdoA12 LYS 250 HG2 -0.02 0.10 -0.03 -0.04 1.46 1.47 2kdoA12 LYS 250 HG3 -0.01 -0.11 0.04 -0.04 1.46 1.33 2kdoA12 LYS 250 HD2 -0.03 0.02 0.01 -0.04 1.69 1.65 2kdoA12 LYS 250 HD3 -0.01 0.03 0.00 -0.04 1.68 1.66 2kdoA12 LYS 250 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2kdoA12 LYS 250 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.84 2kdoA12 PHE 251 H 0.09 0.21 0.19 -0.55 8.34 8.28 2kdoA12 PHE 251 HA -0.16 0.14 0.43 -0.75 4.62 4.27 2kdoA12 PHE 251 HB2 -0.08 -0.06 0.09 -0.04 3.15 3.07 2kdoA12 PHE 251 HB3 -0.07 0.03 0.02 -0.04 3.06 2.99 2kdoA12 PHE 251 HD2 -0.10 -0.01 0.06 -0.04 7.28 7.18 2kdoA12 PHE 251 HE2 -0.03 0.01 0.00 -0.04 7.38 7.31 2kdoA12 PHE 251 HZ 0.00 0.00 -0.02 -0.04 7.32 7.27 2kdoA12 GLU 252 H 0.08 -0.04 -0.18 -0.55 8.60 7.91 2kdoA12 GLU 252 HA 0.02 0.23 0.40 -0.75 4.29 4.18 2kdoA12 GLU 252 HB2 0.02 0.01 0.02 -0.04 2.09 2.10 2kdoA12 GLU 252 HB3 0.04 0.12 -0.08 -0.04 1.99 2.03 2kdoA12 GLU 252 HG2 0.09 -0.10 -0.25 -0.04 2.34 2.03 2kdoA12 GLU 252 HG3 0.04 -0.00 -0.01 -0.04 2.34 2.33