============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 58 1.000 -16.199 -7.641 0.339 -99.200 -91.000 HIS 91 0.900 -5.908 0.158 -0.484 -99.200 -91.000 TRP 102 1.040 -16.074 -0.392 -5.327 -99.200 -91.000 TRP6 102 1.020 -13.881 -1.047 -4.600 -99.200 -91.000 HIS 106 0.900 -24.115 -0.438 5.710 -99.200 -91.000 TYR 113 0.840 -22.349 -7.978 10.116 -99.200 -91.000 HIS 131 0.900 -8.026 11.439 -13.107 -99.200 -91.000 HIS 132 0.900 -3.196 10.711 -5.482 -99.200 -91.000 HIS 134 0.900 -11.804 14.821 -4.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kloA12 PRO 1 HA 0.00 -0.04 0.20 -0.51 4.44 4.09 2kloA12 PRO 1 HB2 0.00 0.01 0.03 -0.04 2.28 2.28 2kloA12 PRO 1 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 2kloA12 PRO 1 HG2 0.00 -0.02 0.09 -0.04 2.03 2.06 2kloA12 PRO 1 HG3 0.00 -0.01 0.04 -0.04 2.03 2.02 2kloA12 PRO 1 HD2 0.00 -0.01 0.01 -0.04 3.68 3.64 2kloA12 PRO 1 HD3 0.00 -0.01 0.03 -0.04 3.65 3.63 2kloA12 ALA 2 H 0.00 0.23 0.12 -0.55 8.40 8.21 2kloA12 ALA 2 HA 0.00 0.14 0.69 -0.75 4.34 4.41 2kloA12 ALA 2 HB3 0.00 0.02 -0.02 -0.04 1.41 1.36 2kloA12 ALA 3 H 0.00 0.15 0.09 -0.55 8.40 8.09 2kloA12 ALA 3 HA 0.00 0.01 0.29 -0.75 4.34 3.89 2kloA12 ALA 3 HB3 0.00 0.04 0.03 -0.04 1.41 1.44 2kloA12 SER 4 H 0.00 0.01 -0.76 -0.55 8.46 7.16 2kloA12 SER 4 HA 0.00 0.11 0.52 -0.75 4.49 4.36 2kloA12 SER 4 HB2 0.00 0.00 0.05 -0.04 3.95 3.96 2kloA12 SER 4 HB3 0.00 0.08 -0.05 -0.04 3.93 3.92 2kloA12 PRO 5 HA 0.00 0.09 0.48 -0.51 4.44 4.50 2kloA12 PRO 5 HB2 0.00 0.08 -0.07 -0.04 2.28 2.25 2kloA12 PRO 5 HB3 0.00 -0.00 0.04 -0.04 2.02 2.02 2kloA12 PRO 5 HG2 0.00 0.05 -0.15 -0.04 2.03 1.89 2kloA12 PRO 5 HG3 0.00 0.03 -0.04 -0.04 2.03 1.98 2kloA12 PRO 5 HD2 0.00 0.14 0.04 -0.04 3.68 3.82 2kloA12 PRO 5 HD3 0.00 0.05 -0.09 -0.04 3.65 3.56 2kloA12 SER 6 H 0.00 0.10 0.09 -0.55 8.46 8.11 2kloA12 SER 6 HA 0.00 0.10 0.44 -0.75 4.49 4.27 2kloA12 SER 6 HB2 0.00 -0.01 0.17 -0.04 3.95 4.08 2kloA12 SER 6 HB3 0.00 0.03 0.09 -0.04 3.93 4.01 2kloA12 ALA 7 H 0.00 0.37 0.33 -0.55 8.40 8.55 2kloA12 ALA 7 HA 0.00 0.08 0.59 -0.75 4.34 4.26 2kloA12 ALA 7 HB3 0.00 0.02 -0.08 -0.04 1.41 1.30 2kloA12 LEU 8 H 0.00 0.17 0.17 -0.55 8.37 8.16 2kloA12 LEU 8 HA 0.00 0.19 0.81 -0.75 4.35 4.60 2kloA12 LEU 8 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 2kloA12 LEU 8 HB3 0.00 0.03 -0.07 -0.04 1.64 1.57 2kloA12 LEU 8 HG 0.00 -0.02 -0.17 -0.04 1.64 1.41 2kloA12 LEU 8 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 2kloA12 LEU 8 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2kloA12 LYS 9 H 0.00 0.35 0.24 -0.55 8.42 8.46 2kloA12 LYS 9 HA 0.00 0.10 0.60 -0.75 4.32 4.27 2kloA12 LYS 9 HB2 0.00 0.08 -0.29 -0.04 1.87 1.62 2kloA12 LYS 9 HB3 0.00 0.08 -0.01 -0.04 1.79 1.82 2kloA12 LYS 9 HG2 0.00 0.05 -0.01 -0.04 1.46 1.45 2kloA12 LYS 9 HG3 0.00 -0.27 0.16 -0.04 1.46 1.30 2kloA12 LYS 9 HD2 0.00 0.09 -0.04 -0.04 1.69 1.69 2kloA12 LYS 9 HD3 0.00 -0.11 -0.01 -0.04 1.68 1.53 2kloA12 LYS 9 HE2 0.00 -0.09 0.08 -0.04 2.99 2.94 2kloA12 LYS 9 HE3 0.00 0.24 0.28 -0.04 2.99 3.47 2kloA12 GLY 10 H 0.00 0.14 0.15 -0.55 8.43 8.17 2kloA12 GLY 10 HA2 0.00 0.22 0.79 -0.51 4.01 4.51 2kloA12 GLY 10 HA3 0.00 0.04 0.33 -0.51 4.01 3.88 2kloA12 VAL 11 H 0.00 0.22 0.09 -0.55 8.24 7.99 2kloA12 VAL 11 HA 0.00 0.22 0.56 -0.75 4.13 4.16 2kloA12 VAL 11 HB 0.00 0.17 -0.16 -0.04 2.12 2.09 2kloA12 VAL 11 HG13 0.00 -0.05 -0.06 -0.04 0.97 0.82 2kloA12 VAL 11 HG23 0.00 -0.03 0.15 -0.04 0.95 1.03 2kloA12 SER 12 H 0.00 0.22 0.18 -0.55 8.46 8.31 2kloA12 SER 12 HA 0.00 0.24 0.80 -0.75 4.49 4.78 2kloA12 SER 12 HB2 0.00 0.03 0.13 -0.04 3.95 4.07 2kloA12 SER 12 HB3 0.00 0.10 -0.01 -0.04 3.93 3.98 2kloA12 GLN 13 H 0.00 0.05 0.03 -0.55 8.47 8.01 2kloA12 GLN 13 HA 0.00 0.13 0.34 -0.75 4.36 4.08 2kloA12 GLN 13 HB2 0.00 0.04 0.15 -0.04 2.15 2.29 2kloA12 GLN 13 HB3 0.00 -0.06 0.13 -0.04 2.02 2.05 2kloA12 GLN 13 HG2 0.00 0.03 -0.18 -0.04 2.40 2.22 2kloA12 GLN 13 HG3 0.00 0.03 0.03 -0.04 2.39 2.41 2kloA12 GLN 13 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 2kloA12 GLN 13 HE22 0.00 0.04 0.00 -0.04 7.69 7.69 2kloA12 ALA 14 H 0.00 0.11 -0.10 -0.55 8.40 7.87 2kloA12 ALA 14 HA 0.00 0.11 0.34 -0.75 4.34 4.04 2kloA12 ALA 14 HB3 0.00 0.04 0.01 -0.04 1.41 1.42 2kloA12 LEU 15 H 0.00 0.13 -0.80 -0.55 8.37 7.15 2kloA12 LEU 15 HA 0.00 0.19 0.79 -0.75 4.35 4.58 2kloA12 LEU 15 HB2 0.00 0.02 0.14 -0.04 1.64 1.76 2kloA12 LEU 15 HB3 0.00 0.04 0.03 -0.04 1.64 1.66 2kloA12 LEU 15 HG 0.00 0.04 -0.01 -0.04 1.64 1.63 2kloA12 LEU 15 HD13 0.00 0.03 -0.03 -0.04 0.93 0.89 2kloA12 LEU 15 HD23 0.00 -0.01 -0.20 -0.04 0.89 0.64 2kloA12 LEU 16 H 0.00 0.68 0.20 -0.55 8.37 8.71 2kloA12 LEU 16 HA 0.00 0.04 0.41 -0.75 4.35 4.05 2kloA12 LEU 16 HB2 0.00 0.08 0.17 -0.04 1.64 1.85 2kloA12 LEU 16 HB3 0.00 -0.01 0.05 -0.04 1.64 1.64 2kloA12 LEU 16 HG 0.00 0.00 0.10 -0.04 1.64 1.70 2kloA12 LEU 16 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.82 2kloA12 LEU 16 HD23 0.00 0.00 0.04 -0.04 0.89 0.89 2kloA12 GLU 17 H 0.00 0.34 -0.28 -0.55 8.60 8.12 2kloA12 GLU 17 HA 0.00 0.07 0.45 -0.75 4.29 4.05 2kloA12 GLU 17 HB2 0.00 -0.02 0.08 -0.04 2.09 2.12 2kloA12 GLU 17 HB3 0.00 0.08 0.08 -0.04 1.99 2.11 2kloA12 GLU 17 HG2 0.00 0.03 -0.06 -0.04 2.34 2.27 2kloA12 GLU 17 HG3 0.00 0.03 -0.33 -0.04 2.34 2.00 2kloA12 ARG 18 H 0.00 0.35 -0.50 -0.55 8.46 7.76 2kloA12 ARG 18 HA 0.00 0.05 0.46 -0.75 4.34 4.10 2kloA12 ARG 18 HB2 0.00 0.13 0.08 -0.04 1.90 2.08 2kloA12 ARG 18 HB3 0.00 -0.05 0.05 -0.04 1.80 1.77 2kloA12 ARG 18 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 2kloA12 ARG 18 HG3 0.00 0.10 0.10 -0.04 1.67 1.84 2kloA12 ARG 18 HD2 0.00 0.03 0.11 -0.04 3.22 3.32 2kloA12 ARG 18 HD3 0.00 -0.02 0.11 -0.04 3.22 3.27 2kloA12 ILE 19 H 0.00 0.32 -0.22 -0.55 8.25 7.81 2kloA12 ILE 19 HA 0.00 0.03 0.32 -0.75 4.18 3.78 2kloA12 ILE 19 HB 0.00 0.09 0.12 -0.04 1.89 2.06 2kloA12 ILE 19 HG12 0.00 0.09 0.14 -0.04 1.49 1.68 2kloA12 ILE 19 HG13 0.00 -0.01 0.07 -0.04 1.21 1.23 2kloA12 ILE 19 HG23 0.00 -0.00 -0.04 -0.04 0.93 0.84 2kloA12 ILE 19 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 2kloA12 ARG 20 H 0.00 0.27 -0.27 -0.55 8.46 7.91 2kloA12 ARG 20 HA 0.00 0.03 0.34 -0.75 4.34 3.96 2kloA12 ARG 20 HB2 0.00 0.00 0.10 -0.04 1.90 1.96 2kloA12 ARG 20 HB3 0.00 0.12 0.08 -0.04 1.80 1.96 2kloA12 ARG 20 HG2 0.00 -0.03 0.06 -0.04 1.67 1.66 2kloA12 ARG 20 HG3 0.00 0.00 0.02 -0.04 1.67 1.65 2kloA12 ARG 20 HD2 0.00 0.03 -0.06 -0.04 3.22 3.15 2kloA12 ARG 20 HD3 0.00 -0.00 -0.41 -0.04 3.22 2.77 2kloA12 ALA 21 H 0.00 0.40 -0.23 -0.55 8.40 8.02 2kloA12 ALA 21 HA 0.00 0.04 0.67 -0.75 4.34 4.29 2kloA12 ALA 21 HB3 0.00 0.05 0.12 -0.04 1.41 1.53 2kloA12 LYS 22 H 0.00 0.39 -0.09 -0.55 8.42 8.17 2kloA12 LYS 22 HA 0.00 0.04 0.38 -0.75 4.32 3.99 2kloA12 LYS 22 HB2 0.00 0.11 0.13 -0.04 1.87 2.07 2kloA12 LYS 22 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 2kloA12 LYS 22 HG2 0.00 0.14 -0.19 -0.04 1.46 1.36 2kloA12 LYS 22 HG3 0.00 -0.06 -0.14 -0.04 1.46 1.22 2kloA12 LYS 22 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 2kloA12 LYS 22 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 2kloA12 LYS 22 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.86 2kloA12 LYS 22 HE3 0.00 0.01 -0.06 -0.04 2.99 2.89 2kloA12 GLU 23 H 0.00 0.34 -0.34 -0.55 8.60 8.06 2kloA12 GLU 23 HA 0.00 0.12 0.68 -0.75 4.29 4.34 2kloA12 GLU 23 HB2 0.00 0.09 0.08 -0.04 2.09 2.22 2kloA12 GLU 23 HB3 0.00 -0.03 0.05 -0.04 1.99 1.97 2kloA12 GLU 23 HG2 0.00 0.00 -0.06 -0.04 2.34 2.24 2kloA12 GLU 23 HG3 0.00 0.09 -0.03 -0.04 2.34 2.36 2kloA12 VAL 24 H 0.00 0.25 -0.14 -0.55 8.24 7.80 2kloA12 VAL 24 HA 0.00 0.07 0.47 -0.75 4.13 3.91 2kloA12 VAL 24 HB 0.00 0.16 0.24 -0.04 2.12 2.48 2kloA12 VAL 24 HG13 0.00 0.03 0.03 -0.04 0.97 0.99 2kloA12 VAL 24 HG23 0.00 -0.01 0.07 -0.04 0.95 0.97 2kloA12 GLN 25 H 0.00 0.50 -0.17 -0.55 8.47 8.26 2kloA12 GLN 25 HA 0.00 0.02 0.31 -0.75 4.36 3.94 2kloA12 GLN 25 HB2 0.00 -0.05 0.06 -0.04 2.15 2.12 2kloA12 GLN 25 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2kloA12 GLN 25 HG2 0.00 0.07 -0.06 -0.04 2.40 2.37 2kloA12 GLN 25 HG3 0.00 -0.00 -0.19 -0.04 2.39 2.16 2kloA12 GLN 25 HE21 0.00 0.01 -0.01 -0.04 6.97 6.92 2kloA12 GLN 25 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 2kloA12 LYS 26 H 0.00 0.35 -0.74 -0.55 8.42 7.47 2kloA12 LYS 26 HA 0.00 0.00 0.42 -0.75 4.32 3.99 2kloA12 LYS 26 HB2 0.00 0.01 0.12 -0.04 1.87 1.96 2kloA12 LYS 26 HB3 0.00 0.13 0.11 -0.04 1.79 1.99 2kloA12 LYS 26 HG2 0.00 -0.04 0.09 -0.04 1.46 1.47 2kloA12 LYS 26 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 2kloA12 LYS 26 HD2 0.00 0.04 -0.31 -0.04 1.69 1.39 2kloA12 LYS 26 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 2kloA12 LYS 26 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 2kloA12 LYS 26 HE3 0.00 0.05 0.00 -0.04 2.99 3.01 2kloA12 GLN 27 H 0.00 0.45 -0.21 -0.55 8.47 8.17 2kloA12 GLN 27 HA 0.00 0.03 0.32 -0.75 4.36 3.96 2kloA12 GLN 27 HB2 0.00 0.06 0.07 -0.04 2.15 2.24 2kloA12 GLN 27 HB3 0.00 -0.04 0.05 -0.04 2.02 1.99 2kloA12 GLN 27 HG2 0.00 -0.04 0.06 -0.04 2.40 2.38 2kloA12 GLN 27 HG3 0.00 0.08 0.15 -0.04 2.39 2.58 2kloA12 GLN 27 HE21 0.00 0.08 0.03 -0.04 6.97 7.04 2kloA12 GLN 27 HE22 0.00 -0.07 0.02 -0.04 7.69 7.60 2kloA12 LEU 28 H 0.00 0.40 -0.46 -0.55 8.37 7.77 2kloA12 LEU 28 HA 0.00 0.10 0.64 -0.75 4.35 4.34 2kloA12 LEU 28 HB2 0.00 0.12 0.05 -0.04 1.64 1.78 2kloA12 LEU 28 HB3 0.00 -0.06 0.08 -0.04 1.64 1.62 2kloA12 LEU 28 HG 0.00 0.01 -0.06 -0.04 1.64 1.55 2kloA12 LEU 28 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.83 2kloA12 LEU 28 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 2kloA12 ALA 29 H 0.00 0.40 -0.22 -0.55 8.40 8.04 2kloA12 ALA 29 HA 0.00 -0.08 0.37 -0.75 4.34 3.88 2kloA12 ALA 29 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 2kloA12 ARG 30 H 0.00 0.18 0.28 -0.55 8.46 8.37 2kloA12 ARG 30 HA 0.00 0.14 0.89 -0.75 4.34 4.62 2kloA12 ARG 30 HB2 0.00 0.20 -0.07 -0.04 1.90 1.99 2kloA12 ARG 30 HB3 0.00 -0.04 0.16 -0.04 1.80 1.88 2kloA12 ARG 30 HG2 0.00 -0.04 -0.04 -0.04 1.67 1.55 2kloA12 ARG 30 HG3 0.00 0.03 0.04 -0.04 1.67 1.70 2kloA12 ARG 30 HD2 0.00 0.04 0.01 -0.04 3.22 3.23 2kloA12 ARG 30 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 2kloA12 MET 31 H 0.00 0.23 0.14 -0.55 8.47 8.30 2kloA12 MET 31 HA 0.00 0.06 0.32 -0.75 4.52 4.15 2kloA12 MET 31 HB2 0.00 0.14 -0.08 -0.04 2.15 2.17 2kloA12 MET 31 HB3 0.00 -0.01 0.19 -0.04 2.03 2.16 2kloA12 MET 31 HG2 0.00 0.02 0.07 -0.04 2.63 2.67 2kloA12 MET 31 HG3 0.00 -0.05 -0.08 -0.04 2.56 2.39 2kloA12 MET 31 HE3 0.00 0.01 -0.06 -0.04 2.10 2.01 2kloA12 THR 32 H 0.00 0.02 -0.88 -0.55 8.28 6.88 2kloA12 THR 32 HA 0.00 0.13 0.69 -0.75 4.39 4.46 2kloA12 THR 32 HB 0.00 0.14 -0.07 -0.04 4.32 4.35 2kloA12 THR 32 HG23 0.00 -0.02 -0.18 -0.04 1.22 0.98 2kloA12 ARG 33 H 0.00 0.05 0.00 -0.55 8.46 7.96 2kloA12 ARG 33 HA 0.00 -0.13 0.38 -0.75 4.34 3.84 2kloA12 ARG 33 HB2 0.00 0.23 0.39 -0.04 1.90 2.48 2kloA12 ARG 33 HB3 0.00 -0.05 0.08 -0.04 1.80 1.79 2kloA12 ARG 33 HG2 0.00 -0.07 -0.02 -0.04 1.67 1.55 2kloA12 ARG 33 HG3 0.00 0.02 -0.33 -0.04 1.67 1.32 2kloA12 ARG 33 HD2 0.00 -0.05 0.00 -0.04 3.22 3.13 2kloA12 ARG 33 HD3 0.00 0.01 -0.01 -0.04 3.22 3.19 2kloA12 CYS 34 H 0.00 -0.08 0.05 -0.55 8.50 7.93 2kloA12 CYS 34 HA 0.00 0.18 0.45 -0.75 4.58 4.46 2kloA12 CYS 34 HB2 0.00 -0.03 0.06 -0.04 2.97 2.96 2kloA12 CYS 34 HB3 0.00 0.00 0.05 -0.04 2.97 2.98 2kloA12 PRO 35 HA 0.00 0.14 0.37 -0.51 4.44 4.44 2kloA12 PRO 35 HB2 0.00 0.05 0.08 -0.04 2.28 2.38 2kloA12 PRO 35 HB3 0.00 0.09 0.14 -0.04 2.02 2.21 2kloA12 PRO 35 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 2kloA12 PRO 35 HG3 0.00 0.12 0.09 -0.04 2.03 2.20 2kloA12 PRO 35 HD2 0.00 -0.01 0.25 -0.04 3.68 3.87 2kloA12 PRO 35 HD3 0.00 0.23 0.18 -0.04 3.65 4.02 2kloA12 GLU 36 H 0.00 -0.02 -0.49 -0.55 8.60 7.54 2kloA12 GLU 36 HA 0.00 0.09 0.38 -0.75 4.29 4.01 2kloA12 GLU 36 HB2 0.00 0.04 -0.02 -0.04 2.09 2.07 2kloA12 GLU 36 HB3 0.00 0.06 0.04 -0.04 1.99 2.06 2kloA12 GLU 36 HG2 0.00 0.07 0.04 -0.04 2.34 2.41 2kloA12 GLU 36 HG3 0.00 -0.14 0.06 -0.04 2.34 2.21 2kloA12 GLN 37 H 0.00 0.35 -0.46 -0.55 8.47 7.82 2kloA12 GLN 37 HA 0.00 0.03 0.35 -0.75 4.36 4.00 2kloA12 GLN 37 HB2 0.00 0.04 0.06 -0.04 2.15 2.22 2kloA12 GLN 37 HB3 0.00 -0.01 0.01 -0.04 2.02 1.98 2kloA12 GLN 37 HG2 0.00 -0.04 0.04 -0.04 2.40 2.36 2kloA12 GLN 37 HG3 0.00 0.18 0.08 -0.04 2.39 2.62 2kloA12 GLN 37 HE21 0.00 0.02 0.00 -0.04 6.97 6.95 2kloA12 GLN 37 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 2kloA12 GLU 38 H 0.00 0.52 -0.24 -0.55 8.60 8.34 2kloA12 GLU 38 HA 0.01 0.04 0.40 -0.75 4.29 3.98 2kloA12 GLU 38 HB2 0.00 -0.00 0.09 -0.04 2.09 2.14 2kloA12 GLU 38 HB3 0.00 0.04 0.16 -0.04 1.99 2.15 2kloA12 GLU 38 HG2 0.00 0.06 0.10 -0.04 2.34 2.46 2kloA12 GLU 38 HG3 0.00 -0.00 -0.13 -0.04 2.34 2.17 2kloA12 LEU 39 H 0.01 0.35 -0.20 -0.55 8.37 7.98 2kloA12 LEU 39 HA 0.01 0.06 0.45 -0.75 4.35 4.11 2kloA12 LEU 39 HB2 0.00 -0.03 0.09 -0.04 1.64 1.66 2kloA12 LEU 39 HB3 0.01 0.14 0.10 -0.04 1.64 1.84 2kloA12 LEU 39 HG 0.01 -0.01 -0.11 -0.04 1.64 1.49 2kloA12 LEU 39 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 2kloA12 LEU 39 HD23 0.00 0.00 -0.01 -0.04 0.89 0.85 2kloA12 ARG 40 H 0.01 0.29 -0.25 -0.55 8.46 7.96 2kloA12 ARG 40 HA 0.01 0.05 0.48 -0.75 4.34 4.13 2kloA12 ARG 40 HB2 0.01 0.13 0.20 -0.04 1.90 2.20 2kloA12 ARG 40 HB3 0.01 0.01 0.02 -0.04 1.80 1.80 2kloA12 ARG 40 HG2 0.01 0.02 0.01 -0.04 1.67 1.66 2kloA12 ARG 40 HG3 0.01 -0.01 0.02 -0.04 1.67 1.66 2kloA12 ARG 40 HD2 0.01 -0.05 -0.09 -0.04 3.22 3.05 2kloA12 ARG 40 HD3 0.01 -0.01 -0.17 -0.04 3.22 3.00 2kloA12 LEU 41 H 0.01 0.46 -0.11 -0.55 8.37 8.18 2kloA12 LEU 41 HA 0.02 0.04 0.42 -0.75 4.35 4.08 2kloA12 LEU 41 HB2 0.01 0.13 0.20 -0.04 1.64 1.94 2kloA12 LEU 41 HB3 0.01 -0.01 0.08 -0.04 1.64 1.68 2kloA12 LEU 41 HG 0.01 0.16 0.10 -0.04 1.64 1.87 2kloA12 LEU 41 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 2kloA12 LEU 41 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 2kloA12 GLN 42 H 0.01 0.56 -0.02 -0.55 8.47 8.48 2kloA12 GLN 42 HA 0.01 -0.00 0.28 -0.75 4.36 3.89 2kloA12 GLN 42 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 2kloA12 GLN 42 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 2kloA12 GLN 42 HG2 0.00 -0.03 0.00 -0.04 2.40 2.34 2kloA12 GLN 42 HG3 0.01 0.00 0.02 -0.04 2.39 2.38 2kloA12 GLN 42 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 2kloA12 GLN 42 HE22 0.00 -0.01 0.00 -0.04 7.69 7.65 2kloA12 ARG 43 H 0.02 0.29 -0.73 -0.55 8.46 7.48 2kloA12 ARG 43 HA 0.01 0.07 0.78 -0.75 4.34 4.46 2kloA12 ARG 43 HB2 0.02 0.14 0.19 -0.04 1.90 2.21 2kloA12 ARG 43 HB3 0.02 -0.09 0.03 -0.04 1.80 1.72 2kloA12 ARG 43 HG2 0.01 0.05 -0.05 -0.04 1.67 1.63 2kloA12 ARG 43 HG3 0.01 -0.07 -0.01 -0.04 1.67 1.56 2kloA12 ARG 43 HD2 0.01 -0.06 0.02 -0.04 3.22 3.14 2kloA12 ARG 43 HD3 0.01 0.03 0.04 -0.04 3.22 3.25 2kloA12 LEU 44 H 0.03 0.58 0.15 -0.55 8.37 8.58 2kloA12 LEU 44 HA 0.06 -0.01 0.41 -0.75 4.35 4.06 2kloA12 LEU 44 HB2 0.04 0.09 0.26 -0.04 1.64 2.00 2kloA12 LEU 44 HB3 0.07 -0.04 0.07 -0.04 1.64 1.69 2kloA12 LEU 44 HG 0.03 0.12 0.10 -0.04 1.64 1.85 2kloA12 LEU 44 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 2kloA12 LEU 44 HD23 0.04 -0.01 0.03 -0.04 0.89 0.91 2kloA12 GLU 45 H 0.03 0.52 -0.18 -0.55 8.60 8.43 2kloA12 GLU 45 HA 0.02 0.02 0.29 -0.75 4.29 3.87 2kloA12 GLU 45 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 2kloA12 GLU 45 HB3 0.02 0.13 0.06 -0.04 1.99 2.15 2kloA12 GLU 45 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 2kloA12 GLU 45 HG3 0.01 0.13 -0.17 -0.04 2.34 2.27 2kloA12 ARG 46 H 0.02 0.46 -0.69 -0.55 8.46 7.70 2kloA12 ARG 46 HA 0.00 0.03 0.58 -0.75 4.34 4.20 2kloA12 ARG 46 HB2 -0.01 0.28 0.12 -0.04 1.90 2.25 2kloA12 ARG 46 HB3 -0.04 -0.14 0.15 -0.04 1.80 1.73 2kloA12 ARG 46 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.59 2kloA12 ARG 46 HG3 0.00 -0.01 -0.10 -0.04 1.67 1.52 2kloA12 ARG 46 HD2 0.00 0.12 0.15 -0.04 3.22 3.45 2kloA12 ARG 46 HD3 -0.01 -0.08 0.04 -0.04 3.22 3.13 2kloA12 LEU 47 H 0.07 0.56 -0.29 -0.55 8.37 8.17 2kloA12 LEU 47 HA 0.37 -0.02 0.42 -0.75 4.35 4.36 2kloA12 LEU 47 HB2 0.08 0.09 0.14 -0.04 1.64 1.91 2kloA12 LEU 47 HB3 0.10 -0.06 0.00 -0.04 1.64 1.65 2kloA12 LEU 47 HG 0.14 0.08 0.15 -0.04 1.64 1.97 2kloA12 LEU 47 HD13 0.13 -0.01 0.01 -0.04 0.93 1.03 2kloA12 LEU 47 HD23 0.09 -0.04 0.02 -0.04 0.89 0.92 2kloA12 PRO 48 HA 0.02 0.04 0.40 -0.51 4.44 4.39 2kloA12 PRO 48 HB2 -0.00 0.02 -0.03 -0.04 2.28 2.22 2kloA12 PRO 48 HB3 -0.01 0.02 0.09 -0.04 2.02 2.07 2kloA12 PRO 48 HG2 0.01 0.05 0.04 -0.04 2.03 2.10 2kloA12 PRO 48 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 2kloA12 PRO 48 HD2 0.03 0.29 -0.05 -0.04 3.68 3.90 2kloA12 PRO 48 HD3 0.02 0.11 0.10 -0.04 3.65 3.84 2kloA12 GLU 49 H 0.02 0.18 -0.49 -0.55 8.60 7.75 2kloA12 GLU 49 HA 0.01 0.03 0.42 -0.75 4.29 3.99 2kloA12 GLU 49 HB2 -0.00 0.01 0.14 -0.04 2.09 2.20 2kloA12 GLU 49 HB3 -0.03 0.08 0.18 -0.04 1.99 2.19 2kloA12 GLU 49 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.31 2kloA12 GLU 49 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 2kloA12 LEU 50 H -0.09 0.74 0.06 -0.55 8.37 8.53 2kloA12 LEU 50 HA -0.08 0.02 0.38 -0.75 4.35 3.93 2kloA12 LEU 50 HB2 -0.80 0.14 0.16 -0.04 1.64 1.09 2kloA12 LEU 50 HB3 -0.54 -0.04 -0.03 -0.04 1.64 0.99 2kloA12 LEU 50 HG -0.63 -0.01 -0.01 -0.04 1.64 0.95 2kloA12 LEU 50 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.75 2kloA12 LEU 50 HD23 -0.18 -0.01 -0.02 -0.04 0.89 0.64 2kloA12 ALA 51 H 0.14 0.50 -0.12 -0.55 8.40 8.37 2kloA12 ALA 51 HA 0.37 -0.02 0.33 -0.75 4.34 4.26 2kloA12 ALA 51 HB3 0.07 0.03 0.08 -0.04 1.41 1.55 2kloA12 ARG 52 H 0.07 0.58 -0.20 -0.55 8.46 8.35 2kloA12 ARG 52 HA 0.10 -0.05 0.39 -0.75 4.34 4.03 2kloA12 ARG 52 HB2 0.04 0.22 0.21 -0.04 1.90 2.32 2kloA12 ARG 52 HB3 0.04 -0.06 -0.03 -0.04 1.80 1.70 2kloA12 ARG 52 HG2 0.02 -0.09 0.04 -0.04 1.67 1.60 2kloA12 ARG 52 HG3 0.01 0.06 0.09 -0.04 1.67 1.80 2kloA12 ARG 52 HD2 0.00 -0.07 -0.03 -0.04 3.22 3.08 2kloA12 ARG 52 HD3 0.01 0.04 -0.06 -0.04 3.22 3.17 2kloA12 VAL 53 H 0.06 0.54 -0.12 -0.55 8.24 8.17 2kloA12 VAL 53 HA 0.06 0.00 0.51 -0.75 4.13 3.95 2kloA12 VAL 53 HB 0.03 0.07 0.18 -0.04 2.12 2.35 2kloA12 VAL 53 HG13 0.04 -0.00 -0.02 -0.04 0.97 0.94 2kloA12 VAL 53 HG23 0.02 0.05 0.04 -0.04 0.95 1.02 2kloA12 LEU 54 H 0.10 0.71 -0.03 -0.55 8.37 8.59 2kloA12 LEU 54 HA 0.08 -0.01 0.29 -0.75 4.35 3.95 2kloA12 LEU 54 HB2 0.07 0.02 0.07 -0.04 1.64 1.77 2kloA12 LEU 54 HB3 0.16 0.16 0.18 -0.04 1.64 2.10 2kloA12 LEU 54 HG -0.24 -0.06 -0.07 -0.04 1.64 1.24 2kloA12 LEU 54 HD13 -0.13 -0.01 -0.05 -0.04 0.93 0.70 2kloA12 LEU 54 HD23 -0.74 -0.00 -0.20 -0.04 0.89 -0.09 2kloA12 ARG 55 H 0.18 0.52 -0.12 -0.55 8.46 8.49 2kloA12 ARG 55 HA 0.03 -0.03 0.36 -0.75 4.34 3.94 2kloA12 ARG 55 HB2 0.21 -0.03 0.02 -0.04 1.90 2.05 2kloA12 ARG 55 HB3 0.41 -0.03 0.06 -0.04 1.80 2.20 2kloA12 ARG 55 HG2 0.31 0.19 0.09 -0.04 1.67 2.22 2kloA12 ARG 55 HG3 0.16 0.17 0.09 -0.04 1.67 2.05 2kloA12 ARG 55 HD2 0.30 -0.02 -0.01 -0.04 3.22 3.45 2kloA12 ARG 55 HD3 0.13 -0.06 -0.00 -0.04 3.22 3.24 2kloA12 ASN 56 H 0.11 0.47 -0.27 -0.55 8.53 8.30 2kloA12 ASN 56 HA 0.08 -0.02 0.42 -0.75 4.76 4.49 2kloA12 ASN 56 HB2 0.07 0.17 0.24 -0.04 2.88 3.32 2kloA12 ASN 56 HB3 0.05 -0.07 0.03 -0.04 2.79 2.76 2kloA12 ASN 56 HD21 0.04 -0.03 -0.02 -0.04 7.03 6.98 2kloA12 ASN 56 HD22 0.04 -0.07 -0.08 -0.04 7.74 7.58 2kloA12 VAL 57 H 0.12 0.64 -0.08 -0.55 8.24 8.37 2kloA12 VAL 57 HA 0.06 0.02 0.44 -0.75 4.13 3.89 2kloA12 VAL 57 HB 0.19 0.09 0.11 -0.04 2.12 2.48 2kloA12 VAL 57 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 2kloA12 VAL 57 HG23 0.07 0.05 -0.02 -0.04 0.95 1.01 2kloA12 PHE 58 H 0.37 0.57 -0.08 -0.55 8.34 8.65 2kloA12 PHE 58 HA -0.02 0.02 0.31 -0.75 4.62 4.17 2kloA12 PHE 58 HB2 -0.05 0.08 0.12 -0.04 3.15 3.26 2kloA12 PHE 58 HB3 -0.05 -0.04 -0.08 -0.04 3.06 2.85 2kloA12 PHE 58 HD2 -0.07 0.04 -0.02 -0.04 7.28 7.19 2kloA12 PHE 58 HE2 -0.06 0.03 -0.17 -0.04 7.38 7.14 2kloA12 PHE 58 HZ -0.05 -0.08 -0.16 -0.04 7.32 6.98 2kloA12 VAL 59 H 0.15 0.67 -0.11 -0.55 8.24 8.41 2kloA12 VAL 59 HA 0.06 -0.00 0.40 -0.75 4.13 3.83 2kloA12 VAL 59 HB 0.09 0.01 0.10 -0.04 2.12 2.29 2kloA12 VAL 59 HG13 0.07 0.02 0.03 -0.04 0.97 1.04 2kloA12 VAL 59 HG23 0.05 -0.02 0.03 -0.04 0.95 0.96 2kloA12 SER 60 H 0.04 0.37 -0.42 -0.55 8.46 7.91 2kloA12 SER 60 HA 0.01 0.02 0.51 -0.75 4.49 4.27 2kloA12 SER 60 HB2 0.03 0.14 0.15 -0.04 3.95 4.23 2kloA12 SER 60 HB3 0.01 0.07 0.17 -0.04 3.93 4.14 2kloA12 GLU 61 H -0.04 0.60 -0.01 -0.55 8.60 8.60 2kloA12 GLU 61 HA -0.06 -0.02 0.33 -0.75 4.29 3.78 2kloA12 GLU 61 HB2 -0.18 0.11 0.10 -0.04 2.09 2.08 2kloA12 GLU 61 HB3 -0.23 0.08 0.08 -0.04 1.99 1.89 2kloA12 GLU 61 HG2 -0.26 -0.04 -0.01 -0.04 2.34 1.99 2kloA12 GLU 61 HG3 -0.13 -0.02 0.08 -0.04 2.34 2.23 2kloA12 ARG 62 H -0.03 0.25 -0.68 -0.55 8.46 7.45 2kloA12 ARG 62 HA -0.01 0.04 0.23 -0.75 4.34 3.84 2kloA12 ARG 62 HB2 -0.02 0.08 -0.18 -0.04 1.90 1.75 2kloA12 ARG 62 HB3 -0.03 0.09 0.10 -0.04 1.80 1.92 2kloA12 ARG 62 HG2 -0.01 -0.06 0.17 -0.04 1.67 1.72 2kloA12 ARG 62 HG3 -0.01 -0.01 0.09 -0.04 1.67 1.71 2kloA12 ARG 62 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 2kloA12 ARG 62 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 2kloA12 LYS 63 H -0.10 0.21 -0.48 -0.55 8.42 7.50 2kloA12 LYS 63 HA -0.04 0.16 0.79 -0.75 4.32 4.47 2kloA12 LYS 63 HB2 -0.06 -0.04 0.09 -0.04 1.87 1.81 2kloA12 LYS 63 HB3 -0.05 0.06 -0.03 -0.04 1.79 1.73 2kloA12 LYS 63 HG2 -0.11 0.21 -0.11 -0.04 1.46 1.41 2kloA12 LYS 63 HG3 -0.18 -0.06 -0.03 -0.04 1.46 1.16 2kloA12 LYS 63 HD2 -0.08 -0.09 0.03 -0.04 1.69 1.51 2kloA12 LYS 63 HD3 -0.05 0.06 0.07 -0.04 1.68 1.72 2kloA12 LYS 63 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.91 2kloA12 LYS 63 HE3 -0.05 0.12 -0.01 -0.04 2.99 3.01 2kloA12 PRO 64 HA 0.15 0.09 0.45 -0.51 4.44 4.63 2kloA12 PRO 64 HB2 0.05 0.07 0.15 -0.04 2.28 2.51 2kloA12 PRO 64 HB3 0.05 -0.01 0.09 -0.04 2.02 2.11 2kloA12 PRO 64 HG2 -0.00 0.02 0.01 -0.04 2.03 2.01 2kloA12 PRO 64 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2kloA12 PRO 64 HD2 -0.02 0.10 0.22 -0.04 3.68 3.94 2kloA12 PRO 64 HD3 -0.01 0.18 0.09 -0.04 3.65 3.88 2kloA12 ALA 65 H -0.03 0.14 -0.30 -0.55 8.40 7.66 2kloA12 ALA 65 HA 0.11 0.33 1.03 -0.75 4.34 5.06 2kloA12 ALA 65 HB3 -0.01 -0.02 0.00 -0.04 1.41 1.35 2kloA12 LEU 66 H 0.13 0.60 0.26 -0.55 8.37 8.82 2kloA12 LEU 66 HA -0.02 0.12 0.77 -0.75 4.35 4.46 2kloA12 LEU 66 HB2 0.04 0.01 -0.03 -0.04 1.64 1.62 2kloA12 LEU 66 HB3 -0.05 -0.02 -0.06 -0.04 1.64 1.47 2kloA12 LEU 66 HG -0.46 -0.01 -0.13 -0.04 1.64 0.99 2kloA12 LEU 66 HD13 -0.17 -0.00 0.00 -0.04 0.93 0.72 2kloA12 LEU 66 HD23 -0.86 0.05 -0.35 -0.04 0.89 -0.31 2kloA12 THR 67 H -0.08 0.13 0.17 -0.55 8.28 7.95 2kloA12 THR 67 HA -0.77 0.23 0.75 -0.75 4.39 3.85 2kloA12 THR 67 HB -0.24 -0.22 0.09 -0.04 4.32 3.91 2kloA12 THR 67 HG23 -0.82 0.00 0.10 -0.04 1.22 0.46 2kloA12 MET 68 H -0.27 0.73 0.31 -0.55 8.47 8.69 2kloA12 MET 68 HA -0.03 0.10 0.30 -0.75 4.52 4.13 2kloA12 MET 68 HB2 -0.05 0.04 -0.05 -0.04 2.15 2.05 2kloA12 MET 68 HB3 -0.08 -0.05 0.14 -0.04 2.03 2.01 2kloA12 MET 68 HG2 -0.02 0.02 -0.03 -0.04 2.63 2.56 2kloA12 MET 68 HG3 -0.02 -0.02 -0.15 -0.04 2.56 2.33 2kloA12 MET 68 HE3 0.01 0.01 -0.11 -0.04 2.10 1.97 2kloA12 GLU 69 H -0.12 0.13 -0.08 -0.55 8.60 7.99 2kloA12 GLU 69 HA -0.04 0.08 0.31 -0.75 4.29 3.88 2kloA12 GLU 69 HB2 -0.06 0.04 0.11 -0.04 2.09 2.14 2kloA12 GLU 69 HB3 -0.09 -0.03 0.10 -0.04 1.99 1.93 2kloA12 GLU 69 HG2 -0.04 0.03 -0.16 -0.04 2.34 2.13 2kloA12 GLU 69 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.29 2kloA12 VAL 70 H -0.09 0.05 -0.30 -0.55 8.24 7.35 2kloA12 VAL 70 HA -0.04 0.08 0.40 -0.75 4.13 3.82 2kloA12 VAL 70 HB -0.07 0.01 0.14 -0.04 2.12 2.15 2kloA12 VAL 70 HG13 -0.06 0.03 -0.06 -0.04 0.97 0.84 2kloA12 VAL 70 HG23 -0.06 -0.00 0.05 -0.04 0.95 0.90 2kloA12 VAL 71 H -0.02 0.57 -0.11 -0.55 8.24 8.13 2kloA12 VAL 71 HA 0.05 0.06 0.32 -0.75 4.13 3.80 2kloA12 VAL 71 HB 0.12 -0.01 -0.02 -0.04 2.12 2.17 2kloA12 VAL 71 HG13 0.05 0.02 -0.08 -0.04 0.97 0.92 2kloA12 VAL 71 HG23 0.21 0.00 -0.05 -0.04 0.95 1.07 2kloA12 CYS 72 H -0.00 0.34 -0.56 -0.55 8.50 7.73 2kloA12 CYS 72 HA 0.01 0.02 0.38 -0.75 4.58 4.24 2kloA12 CYS 72 HB2 -0.01 0.10 0.06 -0.04 2.97 3.08 2kloA12 CYS 72 HB3 -0.01 0.09 0.23 -0.04 2.97 3.24 2kloA12 ALA 73 H -0.01 0.50 0.09 -0.55 8.40 8.44 2kloA12 ALA 73 HA 0.00 -0.02 0.33 -0.75 4.34 3.90 2kloA12 ALA 73 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 2kloA12 ARG 74 H 0.01 0.38 -0.53 -0.55 8.46 7.76 2kloA12 ARG 74 HA 0.01 0.04 0.42 -0.75 4.34 4.05 2kloA12 ARG 74 HB2 0.03 0.05 0.07 -0.04 1.90 2.00 2kloA12 ARG 74 HB3 0.03 -0.02 -0.08 -0.04 1.80 1.69 2kloA12 ARG 74 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.56 2kloA12 ARG 74 HG3 -0.03 -0.06 -0.16 -0.04 1.67 1.37 2kloA12 ARG 74 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.12 2kloA12 ARG 74 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.16 2kloA12 MET 75 H 0.03 0.53 -0.16 -0.55 8.47 8.32 2kloA12 MET 75 HA 0.03 0.10 0.64 -0.75 4.52 4.55 2kloA12 MET 75 HB2 0.05 0.21 0.13 -0.04 2.15 2.50 2kloA12 MET 75 HB3 0.03 -0.03 0.02 -0.04 2.03 2.01 2kloA12 MET 75 HG2 0.04 -0.01 -0.04 -0.04 2.63 2.57 2kloA12 MET 75 HG3 0.02 -0.05 0.01 -0.04 2.56 2.51 2kloA12 MET 75 HE3 0.08 0.01 -0.04 -0.04 2.10 2.10 2kloA12 VAL 76 H 0.01 0.43 -0.04 -0.55 8.24 8.10 2kloA12 VAL 76 HA 0.01 0.03 0.37 -0.75 4.13 3.79 2kloA12 VAL 76 HB 0.01 0.07 0.12 -0.04 2.12 2.27 2kloA12 VAL 76 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 2kloA12 VAL 76 HG23 0.01 0.04 -0.00 -0.04 0.95 0.95 2kloA12 ASP 77 H 0.01 0.44 -0.19 -0.55 8.40 8.11 2kloA12 ASP 77 HA 0.00 0.04 0.27 -0.75 4.63 4.19 2kloA12 ASP 77 HB2 0.00 -0.00 0.09 -0.04 2.71 2.76 2kloA12 ASP 77 HB3 0.01 0.11 0.02 -0.04 2.70 2.79 2kloA12 SER 78 H 0.01 0.15 -0.86 -0.55 8.46 7.22 2kloA12 SER 78 HA 0.01 0.04 0.44 -0.75 4.49 4.23 2kloA12 SER 78 HB2 0.01 0.20 0.07 -0.04 3.95 4.19 2kloA12 SER 78 HB3 0.02 -0.09 0.05 -0.04 3.93 3.86 2kloA12 CYS 79 H 0.00 0.38 -0.63 -0.55 8.50 7.70 2kloA12 CYS 79 HA -0.00 0.13 0.61 -0.75 4.58 4.57 2kloA12 CYS 79 HB2 -0.01 0.10 0.09 -0.04 2.97 3.11 2kloA12 CYS 79 HB3 -0.01 -0.15 0.15 -0.04 2.97 2.92 2kloA12 GLN 80 H 0.00 0.33 -0.32 -0.55 8.47 7.93 2kloA12 GLN 80 HA 0.00 0.06 0.41 -0.75 4.36 4.08 2kloA12 GLN 80 HB2 0.00 -0.03 0.17 -0.04 2.15 2.24 2kloA12 GLN 80 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2kloA12 GLN 80 HG2 0.00 0.15 -0.01 -0.04 2.40 2.51 2kloA12 GLN 80 HG3 0.00 -0.04 0.01 -0.04 2.39 2.32 2kloA12 GLN 80 HE21 0.00 -0.01 0.00 -0.04 6.97 6.93 2kloA12 GLN 80 HE22 0.00 -0.04 0.01 -0.04 7.69 7.62 2kloA12 THR 81 H 0.00 0.56 -0.40 -0.55 8.28 7.89 2kloA12 THR 81 HA 0.00 0.18 0.78 -0.75 4.39 4.60 2kloA12 THR 81 HB -0.00 0.03 -0.16 -0.04 4.32 4.15 2kloA12 THR 81 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.18 2kloA12 ALA 82 H -0.00 0.10 0.03 -0.55 8.40 7.99 2kloA12 ALA 82 HA 0.00 0.11 0.44 -0.75 4.34 4.13 2kloA12 ALA 82 HB3 0.00 0.04 0.01 -0.04 1.41 1.43 2kloA12 LEU 83 H 0.00 0.23 0.18 -0.55 8.37 8.24 2kloA12 LEU 83 HA 0.00 0.18 0.85 -0.75 4.35 4.63 2kloA12 LEU 83 HB2 0.00 -0.04 0.15 -0.04 1.64 1.72 2kloA12 LEU 83 HB3 0.00 0.05 0.03 -0.04 1.64 1.68 2kloA12 LEU 83 HG -0.00 -0.11 0.08 -0.04 1.64 1.56 2kloA12 LEU 83 HD13 0.00 0.02 -0.06 -0.04 0.93 0.86 2kloA12 LEU 83 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.83 2kloA12 SER 84 H 0.01 0.12 0.18 -0.55 8.46 8.22 2kloA12 SER 84 HA 0.01 0.27 0.80 -0.75 4.49 4.81 2kloA12 SER 84 HB2 0.01 -0.06 0.13 -0.04 3.95 3.99 2kloA12 SER 84 HB3 0.01 -0.02 0.10 -0.04 3.93 3.97 2kloA12 PRO 85 HA 0.01 0.14 0.32 -0.51 4.44 4.40 2kloA12 PRO 85 HB2 0.01 0.03 -0.00 -0.04 2.28 2.28 2kloA12 PRO 85 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 2kloA12 PRO 85 HG2 0.01 -0.00 0.08 -0.04 2.03 2.08 2kloA12 PRO 85 HG3 0.00 0.10 0.08 -0.04 2.03 2.17 2kloA12 PRO 85 HD2 0.01 0.09 0.25 -0.04 3.68 3.99 2kloA12 PRO 85 HD3 0.01 0.24 0.21 -0.04 3.65 4.07 2kloA12 GLY 86 H 0.01 0.14 -0.23 -0.55 8.43 7.81 2kloA12 GLY 86 HA2 0.02 0.09 0.42 -0.51 4.01 4.03 2kloA12 GLY 86 HA3 0.01 0.11 0.27 -0.51 4.01 3.89 2kloA12 GLU 87 H 0.02 0.20 -0.21 -0.55 8.60 8.06 2kloA12 GLU 87 HA 0.04 0.09 0.36 -0.75 4.29 4.03 2kloA12 GLU 87 HB2 0.03 0.05 0.08 -0.04 2.09 2.21 2kloA12 GLU 87 HB3 0.02 -0.07 0.12 -0.04 1.99 2.02 2kloA12 GLU 87 HG2 0.01 -0.06 0.09 -0.04 2.34 2.34 2kloA12 GLU 87 HG3 0.01 0.05 -0.19 -0.04 2.34 2.17 2kloA12 MET 88 H 0.03 0.19 -0.42 -0.55 8.47 7.71 2kloA12 MET 88 HA 0.04 0.08 0.35 -0.75 4.52 4.23 2kloA12 MET 88 HB2 0.02 0.01 0.04 -0.04 2.15 2.17 2kloA12 MET 88 HB3 0.03 0.09 0.08 -0.04 2.03 2.18 2kloA12 MET 88 HG2 0.02 -0.00 -0.33 -0.04 2.63 2.28 2kloA12 MET 88 HG3 0.03 -0.03 -0.13 -0.04 2.56 2.39 2kloA12 MET 88 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.01 2kloA12 GLU 89 H 0.03 0.47 -0.04 -0.55 8.60 8.52 2kloA12 GLU 89 HA 0.04 0.03 0.37 -0.75 4.29 3.97 2kloA12 GLU 89 HB2 0.02 0.05 0.13 -0.04 2.09 2.25 2kloA12 GLU 89 HB3 0.02 0.08 0.19 -0.04 1.99 2.24 2kloA12 GLU 89 HG2 0.02 0.00 -0.12 -0.04 2.34 2.20 2kloA12 GLU 89 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 2kloA12 LYS 90 H 0.04 0.66 -0.09 -0.55 8.42 8.47 2kloA12 LYS 90 HA 0.02 -0.00 0.35 -0.75 4.32 3.94 2kloA12 LYS 90 HB2 0.05 0.08 0.12 -0.04 1.87 2.08 2kloA12 LYS 90 HB3 0.04 0.04 -0.03 -0.04 1.79 1.79 2kloA12 LYS 90 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 2kloA12 LYS 90 HG3 0.02 -0.07 -0.06 -0.04 1.46 1.31 2kloA12 LYS 90 HD2 0.01 0.17 0.02 -0.04 1.69 1.85 2kloA12 LYS 90 HD3 0.01 -0.07 0.04 -0.04 1.68 1.63 2kloA12 LYS 90 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.89 2kloA12 LYS 90 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2kloA12 HIS 91 H 0.14 0.39 -0.49 -0.55 8.41 7.91 2kloA12 HIS 91 HA 0.03 -0.02 0.50 -0.75 4.63 4.39 2kloA12 HIS 91 HB2 0.03 0.08 0.12 -0.04 3.26 3.46 2kloA12 HIS 91 HB3 0.03 0.17 0.16 -0.04 3.20 3.51 2kloA12 HIS 91 HD2 0.03 0.02 0.00 -0.04 6.97 6.97 2kloA12 HIS 91 HE1 0.09 -0.04 -0.02 -0.04 7.75 7.73 2kloA12 LEU 92 H 0.11 0.47 -0.12 -0.55 8.37 8.29 2kloA12 LEU 92 HA 0.06 -0.00 0.39 -0.75 4.35 4.04 2kloA12 LEU 92 HB2 0.03 0.12 0.09 -0.04 1.64 1.84 2kloA12 LEU 92 HB3 0.02 -0.05 0.03 -0.04 1.64 1.60 2kloA12 LEU 92 HG 0.08 0.24 0.06 -0.04 1.64 1.98 2kloA12 LEU 92 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 2kloA12 LEU 92 HD23 0.08 -0.02 -0.06 -0.04 0.89 0.85 2kloA12 VAL 93 H 0.01 0.36 -0.35 -0.55 8.24 7.71 2kloA12 VAL 93 HA 0.00 0.04 0.42 -0.75 4.13 3.84 2kloA12 VAL 93 HB -0.00 0.13 0.16 -0.04 2.12 2.36 2kloA12 VAL 93 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 2kloA12 VAL 93 HG23 0.01 0.03 -0.03 -0.04 0.95 0.91 2kloA12 LEU 94 H -0.04 0.61 0.03 -0.55 8.37 8.42 2kloA12 LEU 94 HA -0.03 -0.03 0.37 -0.75 4.35 3.90 2kloA12 LEU 94 HB2 -0.05 -0.23 0.11 -0.04 1.64 1.43 2kloA12 LEU 94 HB3 -0.06 0.25 0.19 -0.04 1.64 1.98 2kloA12 LEU 94 HG -0.33 0.14 0.11 -0.04 1.64 1.53 2kloA12 LEU 94 HD13 -0.08 -0.02 -0.15 -0.04 0.93 0.63 2kloA12 LEU 94 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 2kloA12 LEU 95 H -0.15 0.67 -0.12 -0.55 8.37 8.22 2kloA12 LEU 95 HA -0.03 0.01 0.42 -0.75 4.35 3.99 2kloA12 LEU 95 HB2 -0.02 0.16 0.12 -0.04 1.64 1.86 2kloA12 LEU 95 HB3 0.22 -0.02 -0.06 -0.04 1.64 1.74 2kloA12 LEU 95 HG 0.13 -0.02 -0.02 -0.04 1.64 1.69 2kloA12 LEU 95 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.93 2kloA12 LEU 95 HD23 -0.44 0.02 -0.00 -0.04 0.89 0.42 2kloA12 ALA 96 H 0.02 0.46 -0.22 -0.55 8.40 8.12 2kloA12 ALA 96 HA 0.09 0.06 0.35 -0.75 4.34 4.10 2kloA12 ALA 96 HB3 0.02 0.03 0.06 -0.04 1.41 1.47 2kloA12 GLU 97 H 0.02 0.37 -0.37 -0.55 8.60 8.07 2kloA12 GLU 97 HA 0.03 0.07 0.51 -0.75 4.29 4.14 2kloA12 GLU 97 HB2 0.01 0.03 0.06 -0.04 2.09 2.14 2kloA12 GLU 97 HB3 0.01 0.05 0.13 -0.04 1.99 2.14 2kloA12 GLU 97 HG2 0.02 -0.08 -0.01 -0.04 2.34 2.23 2kloA12 GLU 97 HG3 0.05 0.02 -0.10 -0.04 2.34 2.27 2kloA12 LEU 98 H 0.03 0.39 -0.08 -0.55 8.37 8.16 2kloA12 LEU 98 HA 0.11 0.09 0.61 -0.75 4.35 4.41 2kloA12 LEU 98 HB2 0.01 0.07 0.12 -0.04 1.64 1.79 2kloA12 LEU 98 HB3 0.01 -0.02 0.01 -0.04 1.64 1.61 2kloA12 LEU 98 HG 0.01 -0.01 -0.01 -0.04 1.64 1.59 2kloA12 LEU 98 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.85 2kloA12 LEU 98 HD23 0.01 -0.01 0.06 -0.04 0.89 0.91 2kloA12 LEU 99 H 0.07 0.31 -0.34 -0.55 8.37 7.86 2kloA12 LEU 99 HA 0.06 0.10 0.76 -0.75 4.35 4.51 2kloA12 LEU 99 HB2 0.25 0.03 0.18 -0.04 1.64 2.05 2kloA12 LEU 99 HB3 0.13 -0.12 0.12 -0.04 1.64 1.73 2kloA12 LEU 99 HG 0.00 0.08 -0.09 -0.04 1.64 1.59 2kloA12 LEU 99 HD13 -0.25 -0.03 -0.04 -0.04 0.93 0.57 2kloA12 LEU 99 HD23 -0.10 0.04 -0.15 -0.04 0.89 0.64 2kloA12 PRO 100 HA 0.05 0.24 0.52 -0.51 4.44 4.75 2kloA12 PRO 100 HB2 0.03 -0.04 0.06 -0.04 2.28 2.28 2kloA12 PRO 100 HB3 0.03 0.10 0.15 -0.04 2.02 2.26 2kloA12 PRO 100 HG2 0.03 -0.06 -0.01 -0.04 2.03 1.96 2kloA12 PRO 100 HG3 0.02 0.06 0.03 -0.04 2.03 2.09 2kloA12 PRO 100 HD2 0.05 0.11 -0.12 -0.04 3.68 3.69 2kloA12 PRO 100 HD3 0.05 0.32 -0.34 -0.04 3.65 3.64 2kloA12 ASP 101 H 0.09 0.08 -0.43 -0.55 8.40 7.59 2kloA12 ASP 101 HA 0.07 0.17 0.62 -0.75 4.63 4.74 2kloA12 ASP 101 HB2 0.08 -0.02 -0.05 -0.04 2.71 2.68 2kloA12 ASP 101 HB3 0.07 -0.01 0.10 -0.04 2.70 2.82 2kloA12 TRP 102 H 0.23 0.40 -0.31 -0.55 7.97 7.73 2kloA12 TRP 102 HA -0.01 0.09 0.89 -0.75 4.62 4.84 2kloA12 TRP 102 HB2 -0.02 -0.07 -0.01 -0.04 3.23 3.10 2kloA12 TRP 102 HB3 -0.03 0.12 0.16 -0.04 3.23 3.44 2kloA12 TRP 102 HD1 -0.01 0.02 0.13 -0.04 7.22 7.31 2kloA12 TRP 102 HE1 -0.02 0.13 -0.02 -0.04 10.20 10.26 2kloA12 TRP 102 HE3 -0.04 0.07 -0.07 -0.04 7.59 7.51 2kloA12 TRP 102 HZ2 -0.03 0.00 -0.04 -0.04 7.44 7.33 2kloA12 TRP 102 HZ3 -0.02 -0.02 -0.04 -0.04 7.13 7.01 2kloA12 TRP 102 HH2 -0.03 0.12 0.03 -0.04 7.19 7.28 2kloA12 LEU 103 H 0.16 0.39 0.21 -0.55 8.37 8.57 2kloA12 LEU 103 HA -0.26 0.27 1.01 -0.75 4.35 4.61 2kloA12 LEU 103 HB2 -0.17 -0.07 0.04 -0.04 1.64 1.40 2kloA12 LEU 103 HB3 0.00 0.01 0.08 -0.04 1.64 1.69 2kloA12 LEU 103 HG -0.09 0.07 0.03 -0.04 1.64 1.61 2kloA12 LEU 103 HD13 -0.37 0.03 0.05 -0.04 0.93 0.60 2kloA12 LEU 103 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.77 2kloA12 SER 104 H -0.05 0.54 0.37 -0.55 8.46 8.78 2kloA12 SER 104 HA -0.03 0.19 0.80 -0.75 4.49 4.69 2kloA12 SER 104 HB2 0.07 0.12 -0.30 -0.04 3.95 3.79 2kloA12 SER 104 HB3 0.24 -0.07 -0.08 -0.04 3.93 3.98 2kloA12 LEU 105 H -0.19 0.25 0.21 -0.55 8.37 8.10 2kloA12 LEU 105 HA 0.05 0.22 0.98 -0.75 4.35 4.84 2kloA12 LEU 105 HB2 -0.09 0.01 0.08 -0.04 1.64 1.60 2kloA12 LEU 105 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.53 2kloA12 LEU 105 HG -0.02 -0.03 -0.34 -0.04 1.64 1.21 2kloA12 LEU 105 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 2kloA12 LEU 105 HD23 0.01 0.01 -0.05 -0.04 0.89 0.83 2kloA12 HIS 106 H 0.15 0.65 0.25 -0.55 8.41 8.92 2kloA12 HIS 106 HA 0.03 0.12 0.80 -0.75 4.63 4.83 2kloA12 HIS 106 HB2 0.07 -0.04 0.02 -0.04 3.26 3.27 2kloA12 HIS 106 HB3 0.02 0.02 -0.03 -0.04 3.20 3.17 2kloA12 HIS 106 HD2 0.04 0.00 -0.52 -0.04 6.97 6.45 2kloA12 HIS 106 HE1 0.01 0.01 -0.07 -0.04 7.75 7.64 2kloA12 ARG 107 H 0.06 0.20 0.13 -0.55 8.46 8.30 2kloA12 ARG 107 HA 0.12 -0.00 0.85 -0.75 4.34 4.55 2kloA12 ARG 107 HB2 0.04 -0.02 0.07 -0.04 1.90 1.95 2kloA12 ARG 107 HB3 0.04 0.02 0.12 -0.04 1.80 1.94 2kloA12 ARG 107 HG2 0.04 0.02 -0.22 -0.04 1.67 1.46 2kloA12 ARG 107 HG3 0.05 -0.01 -0.08 -0.04 1.67 1.60 2kloA12 ARG 107 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 2kloA12 ARG 107 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 2kloA12 ILE 108 H 0.15 0.54 0.23 -0.55 8.25 8.63 2kloA12 ILE 108 HA 0.05 0.16 0.85 -0.75 4.18 4.49 2kloA12 ILE 108 HB 0.12 -0.09 0.07 -0.04 1.89 1.94 2kloA12 ILE 108 HG12 0.21 0.13 -0.07 -0.04 1.49 1.72 2kloA12 ILE 108 HG13 -0.25 -0.02 -0.07 -0.04 1.21 0.82 2kloA12 ILE 108 HG23 -0.03 -0.01 0.05 -0.04 0.93 0.89 2kloA12 ILE 108 HD13 0.01 0.04 -0.29 -0.04 0.88 0.60 2kloA12 ARG 109 H 0.03 0.18 0.13 -0.55 8.46 8.24 2kloA12 ARG 109 HA 0.03 0.07 0.26 -0.75 4.34 3.95 2kloA12 ARG 109 HB2 0.02 0.05 0.05 -0.04 1.90 1.97 2kloA12 ARG 109 HB3 0.02 0.02 0.12 -0.04 1.80 1.92 2kloA12 ARG 109 HG2 0.01 -0.04 0.11 -0.04 1.67 1.72 2kloA12 ARG 109 HG3 0.02 -0.00 -0.01 -0.04 1.67 1.63 2kloA12 ARG 109 HD2 0.01 0.02 0.03 -0.04 3.22 3.23 2kloA12 ARG 109 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 2kloA12 THR 110 H 0.06 -0.02 -0.33 -0.55 8.28 7.45 2kloA12 THR 110 HA 0.05 0.12 0.59 -0.75 4.39 4.39 2kloA12 THR 110 HB 0.05 -0.02 0.05 -0.04 4.32 4.36 2kloA12 THR 110 HG23 0.16 -0.01 -0.03 -0.04 1.22 1.30 2kloA12 ASP 111 H 0.19 0.24 0.03 -0.55 8.40 8.32 2kloA12 ASP 111 HA 0.04 0.09 0.35 -0.75 4.63 4.36 2kloA12 ASP 111 HB2 0.01 0.17 -0.14 -0.04 2.71 2.70 2kloA12 ASP 111 HB3 -0.16 -0.02 -0.03 -0.04 2.70 2.45 2kloA12 THR 112 H -0.04 0.10 0.24 -0.55 8.28 8.04 2kloA12 THR 112 HA 0.15 0.16 0.98 -0.75 4.39 4.93 2kloA12 THR 112 HB -0.02 -0.08 0.16 -0.04 4.32 4.34 2kloA12 THR 112 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 2kloA12 TYR 113 H 0.26 0.67 0.38 -0.55 8.29 9.05 2kloA12 TYR 113 HA 0.04 -0.00 0.98 -0.75 4.56 4.82 2kloA12 TYR 113 HB2 0.05 0.05 0.02 -0.04 3.06 3.14 2kloA12 TYR 113 HB3 0.03 0.13 -0.01 -0.04 2.98 3.08 2kloA12 TYR 113 HD2 0.01 0.06 -0.37 -0.04 7.15 6.81 2kloA12 TYR 113 HE2 -0.01 -0.01 -0.14 -0.04 6.85 6.65 2kloA12 VAL 114 H 0.17 0.73 0.36 -0.55 8.24 8.95 2kloA12 VAL 114 HA 0.16 0.28 0.98 -0.75 4.13 4.79 2kloA12 VAL 114 HB 0.12 -0.07 -0.00 -0.04 2.12 2.12 2kloA12 VAL 114 HG13 0.14 0.01 -0.14 -0.04 0.97 0.94 2kloA12 VAL 114 HG23 0.04 0.02 -0.01 -0.04 0.95 0.95 2kloA12 LYS 115 H 0.10 0.50 0.33 -0.55 8.42 8.80 2kloA12 LYS 115 HA 0.15 0.35 0.93 -0.75 4.32 4.99 2kloA12 LYS 115 HB2 0.13 -0.08 -0.13 -0.04 1.87 1.75 2kloA12 LYS 115 HB3 0.04 0.05 -0.05 -0.04 1.79 1.79 2kloA12 LYS 115 HG2 -0.01 0.05 -0.04 -0.04 1.46 1.42 2kloA12 LYS 115 HG3 0.03 0.07 0.09 -0.04 1.46 1.61 2kloA12 LYS 115 HD2 -0.30 0.00 -0.12 -0.04 1.69 1.23 2kloA12 LYS 115 HD3 -0.17 -0.02 -0.10 -0.04 1.68 1.35 2kloA12 LYS 115 HE2 -0.10 0.01 -0.23 -0.04 2.99 2.63 2kloA12 LYS 115 HE3 -0.31 -0.04 -0.35 -0.04 2.99 2.24 2kloA12 LEU 116 H 0.04 0.49 0.34 -0.55 8.37 8.70 2kloA12 LEU 116 HA -0.42 0.40 0.88 -0.75 4.35 4.45 2kloA12 LEU 116 HB2 -0.92 -0.01 -0.14 -0.04 1.64 0.52 2kloA12 LEU 116 HB3 -0.32 -0.01 -0.03 -0.04 1.64 1.24 2kloA12 LEU 116 HG -1.21 -0.02 -0.10 -0.04 1.64 0.27 2kloA12 LEU 116 HD13 -0.50 -0.01 -0.22 -0.04 0.93 0.16 2kloA12 LEU 116 HD23 -2.03 0.01 -0.06 -0.04 0.89 -1.24 2kloA12 ASP 117 H -0.54 0.29 0.14 -0.55 8.40 7.73 2kloA12 ASP 117 HA 0.01 0.12 1.00 -0.75 4.63 5.00 2kloA12 ASP 117 HB2 0.08 0.21 0.17 -0.04 2.71 3.14 2kloA12 ASP 117 HB3 0.17 -0.15 0.17 -0.04 2.70 2.86 2kloA12 LYS 118 H 0.05 0.26 0.08 -0.55 8.42 8.25 2kloA12 LYS 118 HA 0.16 0.11 0.41 -0.75 4.32 4.25 2kloA12 LYS 118 HB2 0.07 -0.00 0.03 -0.04 1.87 1.93 2kloA12 LYS 118 HB3 0.09 0.04 0.07 -0.04 1.79 1.95 2kloA12 LYS 118 HG2 0.11 0.04 -0.03 -0.04 1.46 1.53 2kloA12 LYS 118 HG3 0.08 -0.04 -0.09 -0.04 1.46 1.36 2kloA12 LYS 118 HD2 0.08 0.02 -0.08 -0.04 1.69 1.66 2kloA12 LYS 118 HD3 0.13 -0.00 -0.39 -0.04 1.68 1.38 2kloA12 LYS 118 HE2 0.05 0.06 -0.28 -0.04 2.99 2.78 2kloA12 LYS 118 HE3 0.08 -0.02 -0.10 -0.04 2.99 2.91 2kloA12 ALA 119 H 0.10 -0.01 -0.38 -0.55 8.40 7.56 2kloA12 ALA 119 HA 0.06 0.14 0.54 -0.75 4.34 4.32 2kloA12 ALA 119 HB3 0.05 -0.00 0.02 -0.04 1.41 1.45 2kloA12 VAL 120 H 0.17 0.16 -0.21 -0.55 8.24 7.80 2kloA12 VAL 120 HA 0.06 0.01 0.38 -0.75 4.13 3.82 2kloA12 VAL 120 HB 0.29 0.16 0.08 -0.04 2.12 2.60 2kloA12 VAL 120 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.79 2kloA12 VAL 120 HG23 0.17 -0.01 0.03 -0.04 0.95 1.10 2kloA12 ASP 121 H -0.00 0.10 0.16 -0.55 8.40 8.10 2kloA12 ASP 121 HA -0.00 0.16 0.61 -0.75 4.63 4.64 2kloA12 ASP 121 HB2 -0.01 0.12 0.16 -0.04 2.71 2.94 2kloA12 ASP 121 HB3 -0.04 -0.08 0.17 -0.04 2.70 2.71 2kloA12 LEU 122 H -0.04 0.25 0.19 -0.55 8.37 8.23 2kloA12 LEU 122 HA -0.25 0.11 0.42 -0.75 4.35 3.88 2kloA12 LEU 122 HB2 -0.03 0.11 0.14 -0.04 1.64 1.82 2kloA12 LEU 122 HB3 -0.06 0.00 0.01 -0.04 1.64 1.55 2kloA12 LEU 122 HG -0.03 0.06 -0.00 -0.04 1.64 1.63 2kloA12 LEU 122 HD13 -0.14 -0.03 -0.01 -0.04 0.93 0.71 2kloA12 LEU 122 HD23 -0.25 0.02 -0.04 -0.04 0.89 0.58 2kloA12 ALA 123 H -0.07 0.08 -0.22 -0.55 8.40 7.66 2kloA12 ALA 123 HA -0.07 0.10 0.34 -0.75 4.34 3.96 2kloA12 ALA 123 HB3 -0.05 0.02 0.07 -0.04 1.41 1.42 2kloA12 GLY 124 H -0.09 0.13 -0.15 -0.55 8.43 7.78 2kloA12 GLY 124 HA2 -0.11 0.05 0.31 -0.51 4.01 3.75 2kloA12 GLY 124 HA3 -0.10 0.10 0.27 -0.51 4.01 3.76 2kloA12 LEU 125 H -0.19 0.18 -0.43 -0.55 8.37 7.38 2kloA12 LEU 125 HA -0.23 0.07 0.43 -0.75 4.35 3.86 2kloA12 LEU 125 HB2 -0.45 0.07 0.14 -0.04 1.64 1.35 2kloA12 LEU 125 HB3 -0.59 0.00 -0.01 -0.04 1.64 1.00 2kloA12 LEU 125 HG -0.34 0.14 -0.01 -0.04 1.64 1.40 2kloA12 LEU 125 HD13 -1.34 -0.01 -0.10 -0.04 0.93 -0.56 2kloA12 LEU 125 HD23 -0.27 -0.01 -0.06 -0.04 0.89 0.51 2kloA12 THR 126 H -0.19 0.68 0.03 -0.55 8.28 8.26 2kloA12 THR 126 HA -0.12 -0.00 0.41 -0.75 4.39 3.92 2kloA12 THR 126 HB -0.10 0.11 0.16 -0.04 4.32 4.45 2kloA12 THR 126 HG23 -0.05 -0.01 -0.07 -0.04 1.22 1.04 2kloA12 ALA 127 H -0.14 0.46 -0.27 -0.55 8.40 7.90 2kloA12 ALA 127 HA -0.11 0.02 0.39 -0.75 4.34 3.89 2kloA12 ALA 127 HB3 -0.21 0.01 0.08 -0.04 1.41 1.25 2kloA12 ARG 128 H -0.22 0.67 0.08 -0.55 8.46 8.44 2kloA12 ARG 128 HA -0.27 -0.03 0.32 -0.75 4.34 3.60 2kloA12 ARG 128 HB2 -0.06 -0.03 0.09 -0.04 1.90 1.87 2kloA12 ARG 128 HB3 -0.13 -0.04 0.15 -0.04 1.80 1.73 2kloA12 ARG 128 HG2 -0.14 0.14 0.23 -0.04 1.67 1.85 2kloA12 ARG 128 HG3 -0.08 0.04 -0.10 -0.04 1.67 1.49 2kloA12 ARG 128 HD2 -0.07 -0.07 -0.00 -0.04 3.22 3.04 2kloA12 ARG 128 HD3 -0.09 -0.09 -0.04 -0.04 3.22 2.96 2kloA12 LEU 129 H -0.13 0.50 -0.36 -0.55 8.37 7.83 2kloA12 LEU 129 HA -0.03 -0.01 0.38 -0.75 4.35 3.94 2kloA12 LEU 129 HB2 -0.10 0.04 0.06 -0.04 1.64 1.60 2kloA12 LEU 129 HB3 -0.09 0.09 0.18 -0.04 1.64 1.78 2kloA12 LEU 129 HG -0.00 0.00 -0.19 -0.04 1.64 1.40 2kloA12 LEU 129 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2kloA12 LEU 129 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.68 2kloA12 ALA 130 H -0.08 0.58 0.03 -0.55 8.40 8.39 2kloA12 ALA 130 HA -0.28 -0.02 0.37 -0.75 4.34 3.66 2kloA12 ALA 130 HB3 -0.06 -0.00 0.13 -0.04 1.41 1.44 2kloA12 HIS 131 H 0.05 0.48 -0.33 -0.55 8.41 8.06 2kloA12 HIS 131 HA -0.12 0.02 0.35 -0.75 4.63 4.13 2kloA12 HIS 131 HB2 -0.06 0.17 0.08 -0.04 3.26 3.40 2kloA12 HIS 131 HB3 -0.05 -0.12 0.08 -0.04 3.20 3.07 2kloA12 HIS 131 HD2 -0.08 0.00 -0.03 -0.04 6.97 6.81 2kloA12 HIS 131 HE1 -0.03 -0.04 -0.03 -0.04 7.75 7.62 2kloA12 HIS 132 H -0.02 0.37 -0.47 -0.55 8.41 7.74 2kloA12 HIS 132 HA -0.11 -0.03 0.26 -0.75 4.63 4.00 2kloA12 HIS 132 HB2 -0.04 0.09 -0.19 -0.04 3.26 3.09 2kloA12 HIS 132 HB3 -0.05 -0.05 0.08 -0.04 3.20 3.14 2kloA12 HIS 132 HD2 -0.05 0.11 0.10 -0.04 6.97 7.09 2kloA12 HIS 132 HE1 -0.01 -0.05 -0.00 -0.04 7.75 7.64 2kloA12 VAL 133 H -0.00 0.18 -0.56 -0.55 8.24 7.31 2kloA12 VAL 133 HA 0.02 0.07 0.33 -0.75 4.13 3.80 2kloA12 VAL 133 HB 0.05 -0.06 0.03 -0.04 2.12 2.11 2kloA12 VAL 133 HG13 0.09 -0.00 -0.02 -0.04 0.97 0.99 2kloA12 VAL 133 HG23 0.08 0.01 0.00 -0.04 0.95 1.01 2kloA12 HIS 134 H -0.60 0.03 -0.19 -0.55 8.41 7.11 2kloA12 HIS 134 HA 0.01 0.23 0.84 -0.75 4.63 4.97 2kloA12 HIS 134 HB2 0.01 -0.01 0.16 -0.04 3.26 3.38 2kloA12 HIS 134 HB3 0.01 0.01 0.02 -0.04 3.20 3.20 2kloA12 HIS 134 HD2 0.02 -0.02 -0.06 -0.04 6.97 6.86 2kloA12 HIS 134 HE1 0.01 0.07 -0.02 -0.04 7.75 7.76 2kloA12 ALA 135 H -0.15 0.34 -0.33 -0.55 8.40 7.71 2kloA12 ALA 135 HA -0.05 0.06 0.58 -0.75 4.34 4.17 2kloA12 ALA 135 HB3 -0.15 -0.02 0.06 -0.04 1.41 1.26 2kloA12 GLU 136 H -0.11 -0.11 0.10 -0.55 8.60 7.93 2kloA12 GLU 136 HA -0.07 0.21 0.63 -0.75 4.29 4.30 2kloA12 GLU 136 HB2 -0.03 0.04 0.03 -0.04 2.09 2.09 2kloA12 GLU 136 HB3 -0.02 0.11 -0.14 -0.04 1.99 1.90 2kloA12 GLU 136 HG2 -0.02 0.06 -0.06 -0.04 2.34 2.28 2kloA12 GLU 136 HG3 -0.04 -0.31 0.02 -0.04 2.34 1.97 2kloA12 GLY 137 H -0.09 -0.04 0.11 -0.55 8.43 7.87 2kloA12 GLY 137 HA2 -0.14 0.02 0.37 -0.51 4.01 3.75 2kloA12 GLY 137 HA3 -0.10 0.24 0.73 -0.51 4.01 4.37 2kloA12 LEU 138 H -0.06 0.09 0.11 -0.55 8.37 7.97 2kloA12 LEU 138 HA -0.02 0.15 0.35 -0.75 4.35 4.08 2kloA12 LEU 138 HB2 -0.03 -0.00 0.13 -0.04 1.64 1.70 2kloA12 LEU 138 HB3 -0.02 0.03 0.05 -0.04 1.64 1.66 2kloA12 LEU 138 HG -0.01 0.03 0.01 -0.04 1.64 1.63 2kloA12 LEU 138 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.89 2kloA12 LEU 138 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81