============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 2 0.900 21.466 -1.607 4.558 -99.200 -91.000 PHE 21 1.000 -7.685 -0.719 0.126 -99.200 -91.000 TYR 26 0.840 -1.883 -4.959 -9.547 -99.200 -91.000 PHE 27 1.000 -5.987 -3.520 -2.747 -99.200 -91.000 PHE 44 1.000 -5.249 -10.411 -10.115 -99.200 -91.000 TYR 71 0.840 -8.446 6.533 8.013 -99.200 -91.000 PHE 74 1.000 -7.449 -2.789 4.804 -99.200 -91.000 TYR 81 0.840 3.372 6.082 5.641 -99.200 -91.000 HIS 82 0.900 -2.462 11.735 -0.739 -99.200 -91.000 PHE 95 1.000 6.687 2.618 2.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2klaA12 GLY -2 HA2 0.04 -0.07 0.23 -0.51 4.01 3.71 2klaA12 GLY -2 HA3 0.02 -0.07 0.13 -0.51 4.01 3.57 2klaA12 HIS -1 H 0.16 0.07 0.07 -0.55 8.41 8.16 2klaA12 HIS -1 HA -0.02 -0.00 0.25 -0.75 4.63 4.11 2klaA12 HIS -1 HB2 -0.01 0.21 0.26 -0.04 3.26 3.68 2klaA12 HIS -1 HB3 -0.01 -0.18 0.05 -0.04 3.20 3.02 2klaA12 HIS -1 HD2 -0.01 -0.08 -0.22 -0.04 6.97 6.61 2klaA12 HIS -1 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.66 2klaA12 MET 1 H 0.10 0.14 0.09 -0.55 8.47 8.26 2klaA12 MET 1 HA 0.02 0.21 0.56 -0.75 4.52 4.55 2klaA12 MET 1 HB2 -0.03 0.15 -0.04 -0.04 2.15 2.19 2klaA12 MET 1 HB3 0.00 -0.21 0.07 -0.04 2.03 1.84 2klaA12 MET 1 HG2 -0.02 0.00 -0.07 -0.04 2.63 2.50 2klaA12 MET 1 HG3 0.02 0.24 -0.22 -0.04 2.56 2.55 2klaA12 MET 1 HE3 0.02 0.01 -0.27 -0.04 2.10 1.82 2klaA12 ILE 2 H 0.02 0.18 -0.02 -0.55 8.25 7.88 2klaA12 ILE 2 HA 0.03 0.20 0.45 -0.75 4.18 4.11 2klaA12 ILE 2 HB 0.02 0.09 0.07 -0.04 1.89 2.02 2klaA12 ILE 2 HG12 0.01 0.01 -0.06 -0.04 1.49 1.41 2klaA12 ILE 2 HG13 0.01 0.04 -0.03 -0.04 1.21 1.19 2klaA12 ILE 2 HG23 0.01 0.01 0.09 -0.04 0.93 1.01 2klaA12 ILE 2 HD13 0.01 0.02 -0.26 -0.04 0.88 0.61 2klaA12 ASN 3 H 0.02 0.12 0.11 -0.55 8.53 8.24 2klaA12 ASN 3 HA 0.02 0.24 0.61 -0.75 4.76 4.89 2klaA12 ASN 3 HB2 0.02 -0.03 0.21 -0.04 2.88 3.04 2klaA12 ASN 3 HB3 0.02 0.00 0.23 -0.04 2.79 3.00 2klaA12 ASN 3 HD21 0.01 -0.02 0.06 -0.04 7.03 7.04 2klaA12 ASN 3 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.69 2klaA12 MET 4 H 0.03 0.57 0.51 -0.55 8.47 9.03 2klaA12 MET 4 HA 0.05 0.17 0.85 -0.75 4.52 4.84 2klaA12 MET 4 HB2 0.06 0.07 -0.06 -0.04 2.15 2.18 2klaA12 MET 4 HB3 0.09 -0.12 -0.03 -0.04 2.03 1.94 2klaA12 MET 4 HG2 0.27 -0.06 -0.20 -0.04 2.63 2.60 2klaA12 MET 4 HG3 0.12 -0.06 0.07 -0.04 2.56 2.66 2klaA12 MET 4 HE3 -0.21 0.01 -0.10 -0.04 2.10 1.75 2klaA12 LYS 5 H 0.04 0.24 0.22 -0.55 8.42 8.37 2klaA12 LYS 5 HA 0.00 0.37 0.86 -0.75 4.32 4.80 2klaA12 LYS 5 HB2 0.01 0.17 0.06 -0.04 1.87 2.07 2klaA12 LYS 5 HB3 -0.00 -0.07 -0.13 -0.04 1.79 1.55 2klaA12 LYS 5 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.36 2klaA12 LYS 5 HG3 0.01 0.07 -0.26 -0.04 1.46 1.25 2klaA12 LYS 5 HD2 0.02 0.06 -0.15 -0.04 1.69 1.57 2klaA12 LYS 5 HD3 0.01 -0.04 -0.30 -0.04 1.68 1.31 2klaA12 LYS 5 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 2klaA12 LYS 5 HE3 0.01 -0.04 -0.10 -0.04 2.99 2.82 2klaA12 VAL 6 H -0.05 0.51 0.23 -0.55 8.24 8.37 2klaA12 VAL 6 HA -0.14 0.31 0.89 -0.75 4.13 4.43 2klaA12 VAL 6 HB -0.28 -0.06 0.00 -0.04 2.12 1.75 2klaA12 VAL 6 HG13 -0.48 -0.00 -0.27 -0.04 0.97 0.17 2klaA12 VAL 6 HG23 -0.65 0.00 -0.14 -0.04 0.95 0.13 2klaA12 ALA 7 H -0.12 0.42 0.26 -0.55 8.40 8.41 2klaA12 ALA 7 HA -0.02 0.25 0.73 -0.75 4.34 4.54 2klaA12 ALA 7 HB3 -0.09 -0.01 0.01 -0.04 1.41 1.28 2klaA12 ILE 8 H -0.03 0.77 0.26 -0.55 8.25 8.70 2klaA12 ILE 8 HA -0.05 0.27 0.93 -0.75 4.18 4.57 2klaA12 ILE 8 HB -0.08 -0.04 0.15 -0.04 1.89 1.88 2klaA12 ILE 8 HG12 -0.13 0.02 -0.04 -0.04 1.49 1.29 2klaA12 ILE 8 HG13 -0.11 0.06 -0.07 -0.04 1.21 1.05 2klaA12 ILE 8 HG23 -0.08 0.02 -0.09 -0.04 0.93 0.73 2klaA12 ILE 8 HD13 -0.07 -0.02 -0.04 -0.04 0.88 0.71 2klaA12 SER 9 H 0.02 0.39 0.20 -0.55 8.46 8.53 2klaA12 SER 9 HA -0.21 0.18 0.84 -0.75 4.49 4.54 2klaA12 SER 9 HB2 -0.12 0.08 0.05 -0.04 3.95 3.92 2klaA12 SER 9 HB3 0.18 0.02 0.09 -0.04 3.93 4.18 2klaA12 MET 10 H -0.62 0.82 0.50 -0.55 8.47 8.62 2klaA12 MET 10 HA -0.28 0.08 0.93 -0.75 4.52 4.50 2klaA12 MET 10 HB2 -1.84 0.03 -0.12 -0.04 2.15 0.18 2klaA12 MET 10 HB3 -0.50 -0.04 -0.14 -0.04 2.03 1.32 2klaA12 MET 10 HG2 -0.29 0.02 -0.57 -0.04 2.63 1.75 2klaA12 MET 10 HG3 -0.56 0.05 -0.15 -0.04 2.56 1.86 2klaA12 MET 10 HE3 -0.07 -0.02 -0.31 -0.04 2.10 1.66 2klaA12 ASP 11 H -0.16 0.50 0.17 -0.55 8.40 8.37 2klaA12 ASP 11 HA -0.08 0.07 0.89 -0.75 4.63 4.76 2klaA12 ASP 11 HB2 -0.07 0.04 0.03 -0.04 2.71 2.67 2klaA12 ASP 11 HB3 -0.03 -0.14 0.17 -0.04 2.70 2.66 2klaA12 VAL 12 H 0.00 -0.05 0.20 -0.55 8.24 7.85 2klaA12 VAL 12 HA 0.15 0.21 0.76 -0.75 4.13 4.49 2klaA12 VAL 12 HB 0.02 -0.10 0.07 -0.04 2.12 2.07 2klaA12 VAL 12 HG13 0.03 0.02 -0.07 -0.04 0.97 0.91 2klaA12 VAL 12 HG23 0.03 0.00 -0.21 -0.04 0.95 0.73 2klaA12 ASP 13 H 0.02 0.08 0.18 -0.55 8.40 8.13 2klaA12 ASP 13 HA 0.04 0.21 0.77 -0.75 4.63 4.89 2klaA12 ASP 13 HB2 0.02 -0.05 -0.13 -0.04 2.71 2.51 2klaA12 ASP 13 HB3 0.01 0.01 0.10 -0.04 2.70 2.78 2klaA12 LYS 14 H -0.02 0.08 0.24 -0.55 8.42 8.16 2klaA12 LYS 14 HA -0.03 0.06 0.31 -0.75 4.32 3.91 2klaA12 LYS 14 HB2 -0.03 0.09 0.29 -0.04 1.87 2.19 2klaA12 LYS 14 HB3 -0.02 0.14 0.27 -0.04 1.79 2.14 2klaA12 LYS 14 HG2 -0.02 -0.22 -0.13 -0.04 1.46 1.06 2klaA12 LYS 14 HG3 -0.03 0.17 -0.07 -0.04 1.46 1.48 2klaA12 LYS 14 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 2klaA12 LYS 14 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 2klaA12 LYS 14 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.90 2klaA12 LYS 14 HE3 -0.02 0.05 0.02 -0.04 2.99 3.00 2klaA12 ILE 15 H -0.05 0.26 0.21 -0.55 8.25 8.12 2klaA12 ILE 15 HA -0.11 0.16 0.57 -0.75 4.18 4.05 2klaA12 ILE 15 HB -0.05 -0.01 0.16 -0.04 1.89 1.96 2klaA12 ILE 15 HG12 -0.06 0.03 -0.01 -0.04 1.49 1.41 2klaA12 ILE 15 HG13 -0.05 -0.06 -0.04 -0.04 1.21 1.03 2klaA12 ILE 15 HG23 -0.06 0.10 0.02 -0.04 0.93 0.95 2klaA12 ILE 15 HD13 -0.04 0.03 -0.21 -0.04 0.88 0.62 2klaA12 SER 16 H -0.12 0.58 0.12 -0.55 8.46 8.49 2klaA12 SER 16 HA -0.08 0.03 0.52 -0.75 4.49 4.21 2klaA12 SER 16 HB2 -0.09 0.21 0.24 -0.04 3.95 4.27 2klaA12 SER 16 HB3 -0.18 -0.12 -0.31 -0.04 3.93 3.28 2klaA12 ASN 17 H -0.03 0.17 0.18 -0.55 8.53 8.31 2klaA12 ASN 17 HA -0.00 0.11 0.47 -0.75 4.76 4.58 2klaA12 ASN 17 HB2 -0.01 -0.00 0.14 -0.04 2.88 2.97 2klaA12 ASN 17 HB3 0.00 0.00 0.14 -0.04 2.79 2.89 2klaA12 ASN 17 HD21 0.03 -0.05 -0.25 -0.04 7.03 6.72 2klaA12 ASN 17 HD22 0.02 0.02 -0.05 -0.04 7.74 7.69 2klaA12 SER 18 H 0.01 0.48 0.02 -0.55 8.46 8.41 2klaA12 SER 18 HA 0.09 0.20 0.74 -0.75 4.49 4.77 2klaA12 SER 18 HB2 0.09 -0.20 -0.07 -0.04 3.95 3.73 2klaA12 SER 18 HB3 0.09 0.02 -0.14 -0.04 3.93 3.86 2klaA12 PHE 19 H 0.26 0.54 0.19 -0.55 8.34 8.77 2klaA12 PHE 19 HA 0.15 0.12 0.52 -0.75 4.62 4.66 2klaA12 PHE 19 HB2 0.06 0.11 0.13 -0.04 3.15 3.41 2klaA12 PHE 19 HB3 0.08 -0.21 0.24 -0.04 3.06 3.13 2klaA12 PHE 19 HD2 0.02 -0.03 -0.18 -0.04 7.28 7.05 2klaA12 PHE 19 HE2 -0.42 0.02 -0.10 -0.04 7.38 6.84 2klaA12 PHE 19 HZ -0.91 0.05 -0.08 -0.04 7.32 6.34 2klaA12 GLU 20 H 0.31 -0.02 -0.04 -0.55 8.60 8.30 2klaA12 GLU 20 HA 0.19 0.16 0.49 -0.75 4.29 4.38 2klaA12 GLU 20 HB2 0.17 -0.13 0.09 -0.04 2.09 2.19 2klaA12 GLU 20 HB3 0.12 0.10 -0.06 -0.04 1.99 2.11 2klaA12 GLU 20 HG2 0.34 0.01 0.02 -0.04 2.34 2.68 2klaA12 GLU 20 HG3 0.18 -0.11 0.05 -0.04 2.34 2.42 2klaA12 ASP 21 H 0.07 -0.12 -0.75 -0.55 8.40 7.05 2klaA12 ASP 21 HA -0.00 0.28 0.72 -0.75 4.63 4.87 2klaA12 ASP 21 HB2 0.04 -0.07 -0.04 -0.04 2.71 2.59 2klaA12 ASP 21 HB3 0.02 -0.11 0.16 -0.04 2.70 2.72 2klaA12 CYS 22 H -0.11 0.42 -0.42 -0.55 8.50 7.85 2klaA12 CYS 22 HA -0.15 0.02 0.50 -0.75 4.58 4.20 2klaA12 CYS 22 HB2 -0.41 0.04 0.25 -0.04 2.97 2.81 2klaA12 CYS 22 HB3 -0.26 0.12 0.05 -0.04 2.97 2.84 2klaA12 LYS 23 H -0.23 0.63 0.49 -0.55 8.42 8.75 2klaA12 LYS 23 HA -0.03 0.14 0.95 -0.75 4.32 4.62 2klaA12 LYS 23 HB2 0.06 0.16 0.34 -0.04 1.87 2.39 2klaA12 LYS 23 HB3 0.17 -0.05 0.11 -0.04 1.79 1.97 2klaA12 LYS 23 HG2 0.04 0.09 0.09 -0.04 1.46 1.64 2klaA12 LYS 23 HG3 0.02 -0.03 0.08 -0.04 1.46 1.50 2klaA12 LYS 23 HD2 -0.04 0.11 -0.43 -0.04 1.69 1.28 2klaA12 LYS 23 HD3 -0.04 -0.10 -0.04 -0.04 1.68 1.45 2klaA12 LYS 23 HE2 -0.02 -0.04 -0.07 -0.04 2.99 2.83 2klaA12 LYS 23 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2klaA12 TYR 24 H -0.39 0.44 0.39 -0.55 8.29 8.18 2klaA12 TYR 24 HA -0.38 0.05 0.60 -0.75 4.56 4.08 2klaA12 TYR 24 HB2 -0.37 0.05 -0.16 -0.04 3.06 2.54 2klaA12 TYR 24 HB3 -0.06 0.05 -0.24 -0.04 2.98 2.69 2klaA12 TYR 24 HD2 -0.13 0.07 -0.38 -0.04 7.15 6.66 2klaA12 TYR 24 HE2 -0.08 0.05 -0.27 -0.04 6.85 6.51 2klaA12 PHE 25 H -0.01 0.79 0.24 -0.55 8.34 8.81 2klaA12 PHE 25 HA -0.24 0.21 0.90 -0.75 4.62 4.74 2klaA12 PHE 25 HB2 -0.08 0.02 0.13 -0.04 3.15 3.17 2klaA12 PHE 25 HB3 -0.12 -0.02 -0.11 -0.04 3.06 2.77 2klaA12 PHE 25 HD2 -0.19 0.05 -0.19 -0.04 7.28 6.91 2klaA12 PHE 25 HE2 -0.75 -0.05 -0.07 -0.04 7.38 6.47 2klaA12 PHE 25 HZ -1.26 0.07 -0.10 -0.04 7.32 5.99 2klaA12 LEU 26 H -0.09 0.73 0.26 -0.55 8.37 8.72 2klaA12 LEU 26 HA 0.14 0.34 0.92 -0.75 4.35 4.99 2klaA12 LEU 26 HB2 0.04 -0.06 0.05 -0.04 1.64 1.64 2klaA12 LEU 26 HB3 -0.03 -0.10 0.20 -0.04 1.64 1.67 2klaA12 LEU 26 HG 0.04 -0.10 -0.05 -0.04 1.64 1.50 2klaA12 LEU 26 HD13 0.01 0.03 -0.25 -0.04 0.93 0.68 2klaA12 LEU 26 HD23 0.14 0.03 -0.10 -0.04 0.89 0.92 2klaA12 ILE 27 H 0.03 0.54 -0.08 -0.55 8.25 8.20 2klaA12 ILE 27 HA -0.01 0.25 0.88 -0.75 4.18 4.55 2klaA12 ILE 27 HB 0.00 -0.05 0.02 -0.04 1.89 1.82 2klaA12 ILE 27 HG12 0.03 0.04 -0.15 -0.04 1.49 1.37 2klaA12 ILE 27 HG13 0.01 0.01 -0.11 -0.04 1.21 1.07 2klaA12 ILE 27 HG23 -0.01 0.02 -0.18 -0.04 0.93 0.73 2klaA12 ILE 27 HD13 0.01 -0.03 -0.23 -0.04 0.88 0.59 2klaA12 VAL 28 H -0.04 0.68 0.31 -0.55 8.24 8.64 2klaA12 VAL 28 HA -0.01 0.08 0.72 -0.75 4.13 4.17 2klaA12 VAL 28 HB -0.05 -0.06 0.09 -0.04 2.12 2.06 2klaA12 VAL 28 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 2klaA12 VAL 28 HG23 -0.05 0.03 0.04 -0.04 0.95 0.92 2klaA12 ARG 29 H 0.00 0.45 0.27 -0.55 8.46 8.63 2klaA12 ARG 29 HA 0.01 0.34 0.93 -0.75 4.34 4.87 2klaA12 ARG 29 HB2 0.00 0.05 -0.12 -0.04 1.90 1.79 2klaA12 ARG 29 HB3 0.01 -0.05 0.04 -0.04 1.80 1.75 2klaA12 ARG 29 HG2 0.01 -0.12 -0.23 -0.04 1.67 1.29 2klaA12 ARG 29 HG3 0.01 0.13 -0.05 -0.04 1.67 1.72 2klaA12 ARG 29 HD2 0.01 0.03 -0.08 -0.04 3.22 3.14 2klaA12 ARG 29 HD3 0.01 -0.03 -0.12 -0.04 3.22 3.04 2klaA12 ILE 30 H 0.03 0.71 0.28 -0.55 8.25 8.72 2klaA12 ILE 30 HA 0.02 0.20 0.95 -0.75 4.18 4.60 2klaA12 ILE 30 HB 0.05 0.04 0.05 -0.04 1.89 1.99 2klaA12 ILE 30 HG12 0.04 -0.00 -0.51 -0.04 1.49 0.97 2klaA12 ILE 30 HG13 0.04 -0.11 -0.51 -0.04 1.21 0.60 2klaA12 ILE 30 HG23 0.03 0.04 -0.20 -0.04 0.93 0.76 2klaA12 ILE 30 HD13 0.13 0.01 -0.22 -0.04 0.88 0.75 2klaA12 ASP 31 H 0.02 0.16 0.18 -0.55 8.40 8.22 2klaA12 ASP 31 HA 0.02 0.09 0.28 -0.75 4.63 4.27 2klaA12 ASP 31 HB2 0.02 0.02 -0.02 -0.04 2.71 2.68 2klaA12 ASP 31 HB3 0.02 0.01 0.15 -0.04 2.70 2.84 2klaA12 ASP 32 H 0.03 -0.05 0.12 -0.55 8.40 7.95 2klaA12 ASP 32 HA 0.08 0.25 0.50 -0.75 4.63 4.71 2klaA12 ASP 32 HB2 0.05 0.16 -0.09 -0.04 2.71 2.78 2klaA12 ASP 32 HB3 0.03 -0.07 0.13 -0.04 2.70 2.75 2klaA12 ASN 33 H 0.03 0.58 0.21 -0.55 8.53 8.79 2klaA12 ASN 33 HA -0.01 0.06 0.33 -0.75 4.76 4.39 2klaA12 ASN 33 HB2 -0.07 -0.16 -0.12 -0.04 2.88 2.49 2klaA12 ASN 33 HB3 -0.15 0.11 0.10 -0.04 2.79 2.81 2klaA12 ASN 33 HD21 -0.06 0.04 -0.05 -0.04 7.03 6.92 2klaA12 ASN 33 HD22 -0.11 -0.00 0.00 -0.04 7.74 7.59 2klaA12 GLU 34 H -0.01 0.07 -0.69 -0.55 8.60 7.43 2klaA12 GLU 34 HA -0.01 0.14 0.72 -0.75 4.29 4.38 2klaA12 GLU 34 HB2 -0.03 0.06 -0.08 -0.04 2.09 2.00 2klaA12 GLU 34 HB3 -0.01 0.04 -0.05 -0.04 1.99 1.93 2klaA12 GLU 34 HG2 -0.01 0.02 -0.10 -0.04 2.34 2.21 2klaA12 GLU 34 HG3 -0.00 0.08 -0.51 -0.04 2.34 1.86 2klaA12 VAL 35 H 0.00 0.16 0.08 -0.55 8.24 7.93 2klaA12 VAL 35 HA 0.01 0.15 0.56 -0.75 4.13 4.10 2klaA12 VAL 35 HB 0.00 -0.00 0.16 -0.04 2.12 2.24 2klaA12 VAL 35 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 2klaA12 VAL 35 HG23 0.01 -0.00 0.01 -0.04 0.95 0.92 2klaA12 LYS 36 H 0.01 0.46 0.56 -0.55 8.42 8.89 2klaA12 LYS 36 HA 0.01 0.05 0.60 -0.75 4.32 4.23 2klaA12 LYS 36 HB2 0.01 0.07 -0.02 -0.04 1.87 1.89 2klaA12 LYS 36 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 2klaA12 LYS 36 HG2 0.01 0.02 0.11 -0.04 1.46 1.56 2klaA12 LYS 36 HG3 0.01 -0.02 -0.05 -0.04 1.46 1.35 2klaA12 LYS 36 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 2klaA12 LYS 36 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 2klaA12 LYS 36 HE2 0.02 -0.11 -0.10 -0.04 2.99 2.76 2klaA12 LYS 36 HE3 0.02 0.05 -0.20 -0.04 2.99 2.82 2klaA12 SER 37 H 0.01 0.37 0.14 -0.55 8.46 8.43 2klaA12 SER 37 HA -0.00 0.10 0.47 -0.75 4.49 4.30 2klaA12 SER 37 HB2 0.00 -0.04 -0.16 -0.04 3.95 3.71 2klaA12 SER 37 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.89 2klaA12 THR 38 H -0.01 0.24 0.11 -0.55 8.28 8.07 2klaA12 THR 38 HA 0.00 0.16 0.89 -0.75 4.39 4.68 2klaA12 THR 38 HB 0.00 0.05 -0.01 -0.04 4.32 4.32 2klaA12 THR 38 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 2klaA12 LYS 39 H -0.00 0.61 0.22 -0.55 8.42 8.69 2klaA12 LYS 39 HA -0.03 0.12 0.77 -0.75 4.32 4.43 2klaA12 LYS 39 HB2 -0.00 0.10 0.09 -0.04 1.87 2.01 2klaA12 LYS 39 HB3 -0.01 -0.01 -0.07 -0.04 1.79 1.66 2klaA12 LYS 39 HG2 -0.00 -0.04 -0.03 -0.04 1.46 1.35 2klaA12 LYS 39 HG3 -0.02 0.03 0.07 -0.04 1.46 1.51 2klaA12 LYS 39 HD2 -0.00 0.01 -0.18 -0.04 1.69 1.48 2klaA12 LYS 39 HD3 -0.00 -0.02 -0.09 -0.04 1.68 1.53 2klaA12 LYS 39 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 2klaA12 LYS 39 HE3 -0.01 0.02 -0.50 -0.04 2.99 2.45 2klaA12 VAL 40 HA -0.01 0.28 0.89 -0.75 4.13 4.54 2klaA12 VAL 40 HB 0.04 0.11 0.08 -0.04 2.12 2.31 2klaA12 VAL 40 HG13 -0.30 0.01 -0.30 -0.04 0.97 0.35 2klaA12 VAL 40 HG23 -0.92 -0.02 -0.25 -0.04 0.95 -0.29 2klaA12 ILE 41 H 0.01 0.56 0.23 -0.55 8.25 8.50 2klaA12 ILE 41 HA -0.03 0.08 0.79 -0.75 4.18 4.27 2klaA12 ILE 41 HB 0.18 -0.03 0.19 -0.04 1.89 2.19 2klaA12 ILE 41 HG12 0.03 0.06 -0.06 -0.04 1.49 1.48 2klaA12 ILE 41 HG13 0.03 0.00 -0.21 -0.04 1.21 0.99 2klaA12 ILE 41 HG23 0.13 0.06 0.02 -0.04 0.93 1.10 2klaA12 ILE 41 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.81 2klaA12 PHE 42 H 0.04 0.14 0.12 -0.55 8.34 8.09 2klaA12 PHE 42 HA 0.04 0.12 0.71 -0.75 4.62 4.74 2klaA12 PHE 42 HB2 0.01 -0.08 0.12 -0.04 3.15 3.16 2klaA12 PHE 42 HB3 -0.01 0.10 0.14 -0.04 3.06 3.25 2klaA12 PHE 42 HD2 -0.02 0.05 0.03 -0.04 7.28 7.30 2klaA12 PHE 42 HE2 -0.12 0.03 -0.03 -0.04 7.38 7.21 2klaA12 PHE 42 HZ -0.13 0.02 -0.03 -0.04 7.32 7.14 2klaA12 ASN 43 H 0.09 0.71 0.21 -0.55 8.53 9.00 2klaA12 ASN 43 HA 0.10 0.04 0.32 -0.75 4.76 4.47 2klaA12 ASN 43 HB2 -0.40 -0.12 -0.38 -0.04 2.88 1.94 2klaA12 ASN 43 HB3 -0.07 0.08 0.11 -0.04 2.79 2.87 2klaA12 ASN 43 HD21 -0.11 0.47 0.14 -0.04 7.03 7.49 2klaA12 ASN 43 HD22 -0.03 0.28 0.16 -0.04 7.74 8.11 2klaA12 ASP 44 H 0.17 0.53 0.08 -0.55 8.40 8.63 2klaA12 ASP 44 HA 0.08 0.25 0.66 -0.75 4.63 4.86 2klaA12 ASP 44 HB2 0.12 -0.24 0.03 -0.04 2.71 2.57 2klaA12 ASP 44 HB3 0.07 -0.05 0.12 -0.04 2.70 2.81 2klaA12 GLU 45 H 0.06 0.21 0.17 -0.55 8.60 8.51 2klaA12 GLU 45 HA 0.08 0.13 0.40 -0.75 4.29 4.15 2klaA12 GLU 45 HB2 0.05 0.02 0.06 -0.04 2.09 2.17 2klaA12 GLU 45 HB3 0.05 0.07 0.07 -0.04 1.99 2.15 2klaA12 GLU 45 HG2 0.05 0.04 0.09 -0.04 2.34 2.48 2klaA12 GLU 45 HG3 0.04 -0.04 0.16 -0.04 2.34 2.46 2klaA12 SER 46 H 0.07 0.03 -0.11 -0.55 8.46 7.90 2klaA12 SER 46 HA 0.05 0.17 0.43 -0.75 4.49 4.39 2klaA12 SER 46 HB2 0.06 -0.04 0.10 -0.04 3.95 4.03 2klaA12 SER 46 HB3 0.05 0.09 0.05 -0.04 3.93 4.08 2klaA12 GLY 47 H 0.10 -0.08 -0.29 -0.55 8.43 7.62 2klaA12 GLY 47 HA2 0.11 0.07 0.36 -0.51 4.01 4.04 2klaA12 GLY 47 HA3 0.15 0.19 0.33 -0.51 4.01 4.18 2klaA12 LYS 48 H 0.15 0.59 -0.08 -0.55 8.42 8.53 2klaA12 LYS 48 HA 0.13 0.01 0.33 -0.75 4.32 4.04 2klaA12 LYS 48 HB2 0.16 0.10 0.10 -0.04 1.87 2.18 2klaA12 LYS 48 HB3 0.23 -0.00 -0.04 -0.04 1.79 1.94 2klaA12 LYS 48 HG2 0.30 -0.03 -0.04 -0.04 1.46 1.65 2klaA12 LYS 48 HG3 0.24 -0.03 -0.04 -0.04 1.46 1.60 2klaA12 LYS 48 HD2 0.19 0.08 -0.18 -0.04 1.69 1.74 2klaA12 LYS 48 HD3 0.23 -0.03 -0.07 -0.04 1.68 1.78 2klaA12 LYS 48 HE2 0.43 -0.08 -0.09 -0.04 2.99 3.22 2klaA12 LYS 48 HE3 0.24 0.04 -0.10 -0.04 2.99 3.13 2klaA12 LYS 49 H 0.09 0.31 -0.39 -0.55 8.42 7.88 2klaA12 LYS 49 HA 0.04 0.02 0.43 -0.75 4.32 4.05 2klaA12 LYS 49 HB2 0.05 0.04 0.18 -0.04 1.87 2.10 2klaA12 LYS 49 HB3 0.03 -0.01 -0.01 -0.04 1.79 1.76 2klaA12 LYS 49 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 2klaA12 LYS 49 HG3 0.04 0.03 0.06 -0.04 1.46 1.55 2klaA12 LYS 49 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 2klaA12 LYS 49 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2klaA12 LYS 49 HE2 0.04 0.11 -0.20 -0.04 2.99 2.90 2klaA12 LYS 49 HE3 0.04 -0.06 -0.12 -0.04 2.99 2.81 2klaA12 SER 50 H 0.07 0.44 -0.22 -0.55 8.46 8.21 2klaA12 SER 50 HA 0.04 0.05 0.57 -0.75 4.49 4.40 2klaA12 SER 50 HB2 0.06 0.11 0.20 -0.04 3.95 4.28 2klaA12 SER 50 HB3 0.04 -0.04 0.03 -0.04 3.93 3.92 2klaA12 ILE 51 H 0.08 0.45 -0.02 -0.55 8.25 8.20 2klaA12 ILE 51 HA 0.06 -0.03 0.27 -0.75 4.18 3.72 2klaA12 ILE 51 HB 0.21 0.09 0.11 -0.04 1.89 2.26 2klaA12 ILE 51 HG12 -0.03 -0.04 -0.03 -0.04 1.49 1.35 2klaA12 ILE 51 HG13 0.02 0.21 -0.00 -0.04 1.21 1.40 2klaA12 ILE 51 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 2klaA12 ILE 51 HD13 -0.46 -0.03 -0.10 -0.04 0.88 0.25 2klaA12 VAL 52 H 0.11 0.55 -0.17 -0.55 8.24 8.18 2klaA12 VAL 52 HA -0.03 0.02 0.33 -0.75 4.13 3.69 2klaA12 VAL 52 HB -0.02 0.13 0.09 -0.04 2.12 2.29 2klaA12 VAL 52 HG13 -0.12 -0.01 -0.04 -0.04 0.97 0.76 2klaA12 VAL 52 HG23 -0.11 -0.06 -0.05 -0.04 0.95 0.69 2klaA12 LYS 53 H 0.03 0.33 -0.41 -0.55 8.42 7.81 2klaA12 LYS 53 HA 0.00 0.12 0.73 -0.75 4.32 4.42 2klaA12 LYS 53 HB2 0.02 0.08 0.14 -0.04 1.87 2.06 2klaA12 LYS 53 HB3 0.01 -0.08 0.11 -0.04 1.79 1.79 2klaA12 LYS 53 HG2 0.00 -0.08 0.02 -0.04 1.46 1.36 2klaA12 LYS 53 HG3 -0.00 0.02 0.02 -0.04 1.46 1.46 2klaA12 LYS 53 HD2 -0.01 -0.05 -0.23 -0.04 1.69 1.36 2klaA12 LYS 53 HD3 0.00 0.07 0.01 -0.04 1.68 1.72 2klaA12 LYS 53 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 2klaA12 LYS 53 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 2klaA12 GLU 54 H 0.04 0.36 -0.27 -0.55 8.60 8.19 2klaA12 GLU 54 HA 0.02 0.04 0.56 -0.75 4.29 4.15 2klaA12 GLU 54 HB2 0.03 0.07 -0.03 -0.04 2.09 2.12 2klaA12 GLU 54 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.92 2klaA12 GLU 54 HG2 0.02 -0.18 0.02 -0.04 2.34 2.15 2klaA12 GLU 54 HG3 0.02 0.03 -0.03 -0.04 2.34 2.32 2klaA12 ASN 55 H 0.02 0.07 0.03 -0.55 8.53 8.09 2klaA12 ASN 55 HA 0.02 0.23 0.53 -0.75 4.76 4.79 2klaA12 ASN 55 HB2 0.02 -0.07 0.08 -0.04 2.88 2.87 2klaA12 ASN 55 HB3 0.02 0.03 0.14 -0.04 2.79 2.94 2klaA12 ASN 55 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 2klaA12 ASN 55 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.67 2klaA12 VAL 56 H 0.03 0.28 -0.55 -0.55 8.24 7.46 2klaA12 VAL 56 HA 0.00 -0.03 0.40 -0.75 4.13 3.76 2klaA12 VAL 56 HB 0.01 0.05 -0.17 -0.04 2.12 1.98 2klaA12 VAL 56 HG13 -0.05 -0.06 -0.08 -0.04 0.97 0.74 2klaA12 VAL 56 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 2klaA12 ASN 57 H 0.01 0.57 0.43 -0.55 8.53 9.00 2klaA12 ASN 57 HA 0.05 0.16 0.72 -0.75 4.76 4.94 2klaA12 ASN 57 HB2 0.07 -0.11 0.29 -0.04 2.88 3.09 2klaA12 ASN 57 HB3 0.11 -0.02 0.18 -0.04 2.79 3.01 2klaA12 ASN 57 HD21 0.05 0.06 0.10 -0.04 7.03 7.19 2klaA12 ASN 57 HD22 0.05 -0.02 0.04 -0.04 7.74 7.77 2klaA12 ALA 58 H -0.02 0.25 0.29 -0.55 8.40 8.37 2klaA12 ALA 58 HA 0.08 0.27 0.76 -0.75 4.34 4.69 2klaA12 ALA 58 HB3 0.00 -0.00 -0.12 -0.04 1.41 1.25 2klaA12 ILE 59 H 0.03 0.52 0.22 -0.55 8.25 8.47 2klaA12 ILE 59 HA -0.11 0.14 0.96 -0.75 4.18 4.42 2klaA12 ILE 59 HB -0.14 -0.03 0.05 -0.04 1.89 1.73 2klaA12 ILE 59 HG12 -0.16 -0.02 -0.03 -0.04 1.49 1.23 2klaA12 ILE 59 HG13 -0.12 -0.01 -0.47 -0.04 1.21 0.57 2klaA12 ILE 59 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.73 2klaA12 ILE 59 HD13 -0.58 0.01 -0.12 -0.04 0.88 0.14 2klaA12 ILE 60 H -0.10 0.47 0.18 -0.55 8.25 8.25 2klaA12 ILE 60 HA 0.06 0.27 0.76 -0.75 4.18 4.52 2klaA12 ILE 60 HB -0.12 -0.07 0.08 -0.04 1.89 1.73 2klaA12 ILE 60 HG12 -0.18 0.07 -0.18 -0.04 1.49 1.16 2klaA12 ILE 60 HG13 -0.46 -0.06 -0.23 -0.04 1.21 0.42 2klaA12 ILE 60 HG23 -0.01 0.01 -0.30 -0.04 0.93 0.59 2klaA12 ILE 60 HD13 -0.51 0.01 -0.11 -0.04 0.88 0.23 2klaA12 CYS 61 H 0.10 0.72 0.27 -0.55 8.50 9.04 2klaA12 CYS 61 HA 0.05 0.09 0.64 -0.75 4.58 4.60 2klaA12 CYS 61 HB2 0.15 -0.05 0.03 -0.04 2.97 3.07 2klaA12 CYS 61 HB3 0.18 0.05 -0.16 -0.04 2.97 3.00 2klaA12 LYS 62 H 0.04 0.20 0.11 -0.55 8.42 8.21 2klaA12 LYS 62 HA -0.15 0.09 0.83 -0.75 4.32 4.33 2klaA12 LYS 62 HB2 0.01 0.22 0.17 -0.04 1.87 2.22 2klaA12 LYS 62 HB3 0.01 -0.01 0.06 -0.04 1.79 1.81 2klaA12 LYS 62 HG2 -0.14 0.00 0.04 -0.04 1.46 1.32 2klaA12 LYS 62 HG3 -0.07 -0.08 0.01 -0.04 1.46 1.27 2klaA12 LYS 62 HD2 -0.03 0.15 -0.08 -0.04 1.69 1.68 2klaA12 LYS 62 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 2klaA12 LYS 62 HE2 -0.06 -0.01 -0.13 -0.04 2.99 2.75 2klaA12 LYS 62 HE3 -0.05 0.09 -0.12 -0.04 2.99 2.87 2klaA12 ASN 63 H 0.12 0.10 0.11 -0.55 8.53 8.30 2klaA12 ASN 63 HA 0.13 0.17 0.50 -0.75 4.76 4.81 2klaA12 ASN 63 HB2 0.08 0.13 0.00 -0.04 2.88 3.05 2klaA12 ASN 63 HB3 0.09 -0.12 -0.12 -0.04 2.79 2.60 2klaA12 ASN 63 HD21 0.13 0.33 -0.28 -0.04 7.03 7.16 2klaA12 ASN 63 HD22 0.09 -0.03 0.02 -0.04 7.74 7.78 2klaA12 ILE 64 H 0.09 0.36 0.13 -0.55 8.25 8.28 2klaA12 ILE 64 HA 0.15 -0.08 0.80 -0.75 4.18 4.30 2klaA12 ILE 64 HB 0.06 0.08 -0.23 -0.04 1.89 1.76 2klaA12 ILE 64 HG12 0.06 0.11 -0.21 -0.04 1.49 1.41 2klaA12 ILE 64 HG13 -0.18 -0.08 -0.01 -0.04 1.21 0.90 2klaA12 ILE 64 HG23 0.17 0.02 -0.08 -0.04 0.93 1.00 2klaA12 ILE 64 HD13 -0.10 0.04 -0.19 -0.04 0.88 0.59 2klaA12 SER 65 H 0.14 0.09 0.16 -0.55 8.46 8.30 2klaA12 SER 65 HA 0.07 0.20 0.74 -0.75 4.49 4.75 2klaA12 SER 65 HB2 0.12 -0.01 0.13 -0.04 3.95 4.16 2klaA12 SER 65 HB3 0.12 -0.05 0.07 -0.04 3.93 4.02 2klaA12 GLU 66 H 0.04 0.24 0.18 -0.55 8.60 8.52 2klaA12 GLU 66 HA 0.05 0.12 0.12 -0.75 4.29 3.83 2klaA12 GLU 66 HB2 0.01 0.05 0.17 -0.04 2.09 2.28 2klaA12 GLU 66 HB3 0.02 0.02 0.09 -0.04 1.99 2.09 2klaA12 GLU 66 HG2 -0.00 -0.04 0.08 -0.04 2.34 2.34 2klaA12 GLU 66 HG3 -0.05 0.05 0.05 -0.04 2.34 2.35 2klaA12 GLU 67 H 0.06 0.08 -0.11 -0.55 8.60 8.08 2klaA12 GLU 67 HA 0.04 0.14 0.37 -0.75 4.29 4.08 2klaA12 GLU 67 HB2 0.05 -0.05 0.10 -0.04 2.09 2.15 2klaA12 GLU 67 HB3 0.06 0.06 -0.03 -0.04 1.99 2.04 2klaA12 GLU 67 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 2klaA12 GLU 67 HG3 0.03 0.00 0.04 -0.04 2.34 2.37 2klaA12 ASN 68 H 0.09 0.07 -0.30 -0.55 8.53 7.84 2klaA12 ASN 68 HA 0.07 0.11 0.42 -0.75 4.76 4.61 2klaA12 ASN 68 HB2 0.08 -0.06 0.09 -0.04 2.88 2.96 2klaA12 ASN 68 HB3 -0.11 0.04 -0.05 -0.04 2.79 2.63 2klaA12 ASN 68 HD21 0.22 -0.11 0.00 -0.04 7.03 7.10 2klaA12 ASN 68 HD22 0.33 0.08 -0.04 -0.04 7.74 8.07 2klaA12 TYR 69 H 0.14 0.31 -0.29 -0.55 8.29 7.90 2klaA12 TYR 69 HA -0.03 0.03 0.41 -0.75 4.56 4.22 2klaA12 TYR 69 HB2 -0.02 -0.04 -0.04 -0.04 3.06 2.91 2klaA12 TYR 69 HB3 -0.01 0.10 0.13 -0.04 2.98 3.15 2klaA12 TYR 69 HD2 -0.02 0.01 -0.15 -0.04 7.15 6.95 2klaA12 TYR 69 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.78 2klaA12 LYS 70 H 0.18 0.42 -0.06 -0.55 8.42 8.41 2klaA12 LYS 70 HA 0.09 0.03 0.28 -0.75 4.32 3.97 2klaA12 LYS 70 HB2 0.04 0.07 0.13 -0.04 1.87 2.06 2klaA12 LYS 70 HB3 0.03 0.03 0.02 -0.04 1.79 1.83 2klaA12 LYS 70 HG2 0.12 -0.00 0.03 -0.04 1.46 1.57 2klaA12 LYS 70 HG3 0.14 0.06 0.11 -0.04 1.46 1.72 2klaA12 LYS 70 HD2 0.03 0.00 0.01 -0.04 1.69 1.70 2klaA12 LYS 70 HD3 0.03 0.01 -0.00 -0.04 1.68 1.69 2klaA12 LYS 70 HE2 0.04 -0.02 -0.09 -0.04 2.99 2.88 2klaA12 LYS 70 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 2klaA12 LYS 71 H -0.04 0.25 -0.32 -0.55 8.42 7.76 2klaA12 LYS 71 HA -0.17 0.02 0.37 -0.75 4.32 3.80 2klaA12 LYS 71 HB2 -0.11 0.02 0.11 -0.04 1.87 1.84 2klaA12 LYS 71 HB3 -0.15 0.01 0.19 -0.04 1.79 1.80 2klaA12 LYS 71 HG2 -0.91 0.02 -0.14 -0.04 1.46 0.39 2klaA12 LYS 71 HG3 -0.36 0.02 -0.02 -0.04 1.46 1.06 2klaA12 LYS 71 HD2 -0.13 -0.00 -0.04 -0.04 1.69 1.48 2klaA12 LYS 71 HD3 -0.07 -0.06 -0.07 -0.04 1.68 1.44 2klaA12 LYS 71 HE2 -0.03 -0.04 -0.06 -0.04 2.99 2.81 2klaA12 LYS 71 HE3 -0.31 0.06 -0.08 -0.04 2.99 2.62 2klaA12 PHE 72 H -0.09 0.58 -0.02 -0.55 8.34 8.26 2klaA12 PHE 72 HA -0.13 0.11 0.42 -0.75 4.62 4.26 2klaA12 PHE 72 HB2 -0.32 0.03 0.11 -0.04 3.15 2.92 2klaA12 PHE 72 HB3 -0.23 -0.00 -0.04 -0.04 3.06 2.75 2klaA12 PHE 72 HD2 -0.26 0.08 -0.03 -0.04 7.28 7.03 2klaA12 PHE 72 HE2 -0.02 -0.02 -0.17 -0.04 7.38 7.13 2klaA12 PHE 72 HZ 0.04 -0.02 -0.06 -0.04 7.32 7.24 2klaA12 SER 73 H -0.24 0.66 0.01 -0.55 8.46 8.35 2klaA12 SER 73 HA -0.23 0.12 0.33 -0.75 4.49 3.95 2klaA12 SER 73 HB2 -0.92 -0.08 0.07 -0.04 3.95 2.98 2klaA12 SER 73 HB3 -0.21 0.08 0.05 -0.04 3.93 3.81 2klaA12 LYS 74 H -0.11 0.28 -0.54 -0.55 8.42 7.50 2klaA12 LYS 74 HA -0.05 -0.05 0.27 -0.75 4.32 3.73 2klaA12 LYS 74 HB2 -0.08 0.06 0.11 -0.04 1.87 1.92 2klaA12 LYS 74 HB3 -0.08 0.07 0.07 -0.04 1.79 1.81 2klaA12 LYS 74 HG2 -0.04 0.02 -0.16 -0.04 1.46 1.24 2klaA12 LYS 74 HG3 -0.04 -0.07 0.07 -0.04 1.46 1.38 2klaA12 LYS 74 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.58 2klaA12 LYS 74 HD3 -0.06 0.04 0.00 -0.04 1.68 1.62 2klaA12 LYS 74 HE2 -0.03 -0.04 0.00 -0.04 2.99 2.88 2klaA12 LYS 74 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 2klaA12 LYS 75 H -0.03 0.36 -0.16 -0.55 8.42 8.03 2klaA12 LYS 75 HA -0.01 0.10 0.73 -0.75 4.32 4.39 2klaA12 LYS 75 HB2 -0.02 -0.05 -0.31 -0.04 1.87 1.45 2klaA12 LYS 75 HB3 -0.00 0.05 -0.01 -0.04 1.79 1.79 2klaA12 LYS 75 HG2 0.01 0.00 0.17 -0.04 1.46 1.60 2klaA12 LYS 75 HG3 -0.00 0.00 0.14 -0.04 1.46 1.56 2klaA12 LYS 75 HD2 0.00 -0.06 0.04 -0.04 1.69 1.63 2klaA12 LYS 75 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 2klaA12 LYS 75 HE2 0.00 0.07 0.01 -0.04 2.99 3.03 2klaA12 LYS 75 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 2klaA12 ILE 76 H -0.01 0.27 -0.05 -0.55 8.25 7.91 2klaA12 ILE 76 HA 0.04 0.26 0.67 -0.75 4.18 4.40 2klaA12 ILE 76 HB 0.07 -0.06 -0.09 -0.04 1.89 1.77 2klaA12 ILE 76 HG12 0.05 0.34 -0.18 -0.04 1.49 1.66 2klaA12 ILE 76 HG13 0.06 -0.10 -0.43 -0.04 1.21 0.70 2klaA12 ILE 76 HG23 0.02 -0.01 -0.48 -0.04 0.93 0.41 2klaA12 ILE 76 HD13 0.19 -0.04 -0.12 -0.04 0.88 0.87 2klaA12 GLU 77 H 0.09 0.48 0.19 -0.55 8.60 8.81 2klaA12 GLU 77 HA 0.01 0.03 0.58 -0.75 4.29 4.15 2klaA12 GLU 77 HB2 0.27 0.10 0.18 -0.04 2.09 2.60 2klaA12 GLU 77 HB3 0.12 -0.03 -0.00 -0.04 1.99 2.03 2klaA12 GLU 77 HG2 0.03 -0.03 0.01 -0.04 2.34 2.31 2klaA12 GLU 77 HG3 0.06 0.04 -0.04 -0.04 2.34 2.35 2klaA12 ILE 78 H -0.04 0.12 0.23 -0.55 8.25 8.01 2klaA12 ILE 78 HA 0.08 0.19 0.96 -0.75 4.18 4.65 2klaA12 ILE 78 HB 0.00 -0.13 0.15 -0.04 1.89 1.87 2klaA12 ILE 78 HG12 -0.18 -0.06 -0.07 -0.04 1.49 1.14 2klaA12 ILE 78 HG13 -0.10 0.09 -0.36 -0.04 1.21 0.80 2klaA12 ILE 78 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 2klaA12 ILE 78 HD13 -0.49 -0.01 0.02 -0.04 0.88 0.36 2klaA12 TYR 79 H 0.23 0.72 0.38 -0.55 8.29 9.07 2klaA12 TYR 79 HA 0.09 0.15 0.93 -0.75 4.56 4.97 2klaA12 TYR 79 HB2 0.03 -0.06 -0.10 -0.04 3.06 2.89 2klaA12 TYR 79 HB3 0.11 0.08 -0.13 -0.04 2.98 2.99 2klaA12 TYR 79 HD2 0.12 0.02 -0.50 -0.04 7.15 6.75 2klaA12 TYR 79 HE2 0.11 0.12 -0.15 -0.04 6.85 6.90 2klaA12 HIS 80 H 0.25 0.74 0.22 -0.55 8.41 9.08 2klaA12 HIS 80 HA 0.07 0.27 0.86 -0.75 4.63 5.08 2klaA12 HIS 80 HB2 0.05 -0.01 -0.03 -0.04 3.26 3.23 2klaA12 HIS 80 HB3 0.06 -0.05 -0.05 -0.04 3.20 3.12 2klaA12 HIS 80 HD2 0.05 0.03 0.08 -0.04 6.97 7.09 2klaA12 HIS 80 HE1 0.02 -0.07 0.06 -0.04 7.75 7.72 2klaA12 ALA 81 H -0.18 0.47 0.15 -0.55 8.40 8.29 2klaA12 ALA 81 HA -0.02 0.06 0.70 -0.75 4.34 4.32 2klaA12 ALA 81 HB3 -0.11 0.00 -0.06 -0.04 1.41 1.20 2klaA12 GLU 82 H -0.02 0.10 0.07 -0.55 8.60 8.20 2klaA12 GLU 82 HA -0.03 0.22 0.69 -0.75 4.29 4.41 2klaA12 GLU 82 HB2 0.03 -0.04 0.01 -0.04 2.09 2.04 2klaA12 GLU 82 HB3 0.02 -0.00 0.10 -0.04 1.99 2.06 2klaA12 GLU 82 HG2 0.07 0.04 -0.27 -0.04 2.34 2.14 2klaA12 GLU 82 HG3 0.06 0.01 -0.07 -0.04 2.34 2.30 2klaA12 GLY 83 H -0.06 0.20 -0.11 -0.55 8.43 7.92 2klaA12 GLY 83 HA2 -0.02 0.17 0.49 -0.51 4.01 4.14 2klaA12 GLY 83 HA3 -0.02 -0.02 0.24 -0.51 4.01 3.71 2klaA12 ASP 84 H -0.02 0.15 0.16 -0.55 8.40 8.14 2klaA12 ASP 84 HA -0.03 0.20 0.75 -0.75 4.63 4.79 2klaA12 ASP 84 HB2 -0.02 0.01 0.09 -0.04 2.71 2.75 2klaA12 ASP 84 HB3 -0.02 -0.01 0.12 -0.04 2.70 2.75 2klaA12 ASP 85 H -0.01 0.04 0.05 -0.55 8.40 7.93 2klaA12 ASP 85 HA -0.01 0.14 0.64 -0.75 4.63 4.64 2klaA12 ASP 85 HB2 -0.01 0.11 0.16 -0.04 2.71 2.93 2klaA12 ASP 85 HB3 -0.01 -0.03 0.17 -0.04 2.70 2.79 2klaA12 VAL 86 H -0.02 0.31 0.24 -0.55 8.24 8.22 2klaA12 VAL 86 HA -0.03 0.11 0.43 -0.75 4.13 3.89 2klaA12 VAL 86 HB -0.01 -0.00 0.11 -0.04 2.12 2.17 2klaA12 VAL 86 HG13 -0.02 0.03 -0.13 -0.04 0.97 0.81 2klaA12 VAL 86 HG23 -0.04 0.04 -0.01 -0.04 0.95 0.91 2klaA12 ASP 87 H -0.01 0.11 -0.14 -0.55 8.40 7.82 2klaA12 ASP 87 HA 0.00 0.12 0.20 -0.75 4.63 4.20 2klaA12 ASP 87 HB2 -0.00 -0.03 0.10 -0.04 2.71 2.74 2klaA12 ASP 87 HB3 0.00 0.09 0.04 -0.04 2.70 2.78 2klaA12 LYS 88 H -0.00 0.01 -0.24 -0.55 8.42 7.64 2klaA12 LYS 88 HA 0.01 0.11 0.50 -0.75 4.32 4.18 2klaA12 LYS 88 HB2 0.00 -0.03 0.09 -0.04 1.87 1.89 2klaA12 LYS 88 HB3 0.00 0.09 0.05 -0.04 1.79 1.89 2klaA12 LYS 88 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 2klaA12 LYS 88 HG3 0.01 0.02 -0.19 -0.04 1.46 1.25 2klaA12 LYS 88 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 2klaA12 LYS 88 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 2klaA12 LYS 88 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2klaA12 LYS 88 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 2klaA12 ASN 89 H 0.00 0.37 -0.35 -0.55 8.53 8.01 2klaA12 ASN 89 HA 0.03 0.03 0.26 -0.75 4.76 4.32 2klaA12 ASN 89 HB2 -0.01 0.07 0.08 -0.04 2.88 2.98 2klaA12 ASN 89 HB3 -0.01 0.02 -0.03 -0.04 2.79 2.73 2klaA12 ASN 89 HD21 -0.01 0.53 -0.07 -0.04 7.03 7.44 2klaA12 ASN 89 HD22 -0.01 -0.11 -0.20 -0.04 7.74 7.37 2klaA12 ILE 90 H 0.01 0.51 -0.16 -0.55 8.25 8.06 2klaA12 ILE 90 HA 0.05 0.07 0.61 -0.75 4.18 4.17 2klaA12 ILE 90 HB 0.01 0.02 0.13 -0.04 1.89 2.01 2klaA12 ILE 90 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 2klaA12 ILE 90 HG13 -0.02 0.04 -0.02 -0.04 1.21 1.18 2klaA12 ILE 90 HG23 0.03 0.00 -0.12 -0.04 0.93 0.81 2klaA12 ILE 90 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 2klaA12 SER 91 H 0.02 0.48 -0.07 -0.55 8.46 8.35 2klaA12 SER 91 HA 0.02 0.05 0.30 -0.75 4.49 4.11 2klaA12 SER 91 HB2 0.00 -0.01 0.08 -0.04 3.95 3.99 2klaA12 SER 91 HB3 0.01 -0.02 0.13 -0.04 3.93 4.01 2klaA12 LEU 92 H 0.04 0.61 -0.12 -0.55 8.37 8.36 2klaA12 LEU 92 HA 0.02 0.04 0.42 -0.75 4.35 4.08 2klaA12 LEU 92 HB2 0.06 0.07 0.05 -0.04 1.64 1.78 2klaA12 LEU 92 HB3 0.06 -0.10 -0.04 -0.04 1.64 1.53 2klaA12 LEU 92 HG 0.03 0.12 0.04 -0.04 1.64 1.78 2klaA12 LEU 92 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.74 2klaA12 LEU 92 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 2klaA12 PHE 93 H 0.15 0.37 -0.49 -0.55 8.34 7.82 2klaA12 PHE 93 HA -0.08 0.00 0.52 -0.75 4.62 4.31 2klaA12 PHE 93 HB2 -0.09 0.02 0.10 -0.04 3.15 3.13 2klaA12 PHE 93 HB3 -0.07 0.13 0.17 -0.04 3.06 3.24 2klaA12 PHE 93 HD2 -0.29 -0.00 -0.14 -0.04 7.28 6.81 2klaA12 PHE 93 HE2 -0.57 -0.01 -0.16 -0.04 7.38 6.61 2klaA12 PHE 93 HZ -0.19 0.01 -0.12 -0.04 7.32 6.97 2klaA12 ILE 94 H 0.04 0.44 -0.06 -0.55 8.25 8.13 2klaA12 ILE 94 HA -0.18 0.01 0.35 -0.75 4.18 3.61 2klaA12 ILE 94 HB -0.03 0.10 0.18 -0.04 1.89 2.10 2klaA12 ILE 94 HG12 0.03 -0.03 -0.03 -0.04 1.49 1.42 2klaA12 ILE 94 HG13 0.08 0.11 0.01 -0.04 1.21 1.37 2klaA12 ILE 94 HG23 -0.05 -0.01 -0.05 -0.04 0.93 0.78 2klaA12 ILE 94 HD13 0.01 0.00 0.00 -0.04 0.88 0.85 2klaA12 GLU 95 H -0.06 0.33 -0.16 -0.55 8.60 8.16 2klaA12 GLU 95 HA -0.06 0.07 0.44 -0.75 4.29 3.97 2klaA12 GLU 95 HB2 -0.03 0.03 0.10 -0.04 2.09 2.15 2klaA12 GLU 95 HB3 -0.02 0.00 -0.03 -0.04 1.99 1.89 2klaA12 GLU 95 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.24 2klaA12 GLU 95 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 2klaA12 GLY 96 H -0.17 0.12 -0.66 -0.55 8.43 7.17 2klaA12 GLY 96 HA2 -0.15 0.02 0.30 -0.51 4.01 3.67 2klaA12 GLY 96 HA3 -0.09 0.07 0.51 -0.51 4.01 3.99 2klaA12 GLU 97 H -0.00 0.42 0.05 -0.55 8.60 8.52 2klaA12 GLU 97 HA 0.03 0.09 0.60 -0.75 4.29 4.26 2klaA12 GLU 97 HB2 0.02 0.04 0.20 -0.04 2.09 2.31 2klaA12 GLU 97 HB3 0.04 -0.07 -0.05 -0.04 1.99 1.88 2klaA12 GLU 97 HG2 0.01 0.05 -0.03 -0.04 2.34 2.34 2klaA12 GLU 97 HG3 0.01 -0.06 0.01 -0.04 2.34 2.26 2klaA12 LEU 98 H 0.10 0.14 -0.18 -0.55 8.37 7.89 2klaA12 LEU 98 HA 0.15 -0.06 0.21 -0.75 4.35 3.90 2klaA12 LEU 98 HB2 0.34 -0.01 -0.08 -0.04 1.64 1.85 2klaA12 LEU 98 HB3 0.33 0.17 -0.07 -0.04 1.64 2.04 2klaA12 LEU 98 HG 0.15 -0.10 -0.27 -0.04 1.64 1.39 2klaA12 LEU 98 HD13 0.14 0.06 -0.05 -0.04 0.93 1.04 2klaA12 LEU 98 HD23 0.09 0.01 -0.03 -0.04 0.89 0.92 2klaA12 SER 99 H 0.16 0.04 0.14 -0.55 8.46 8.25 2klaA12 SER 99 HA 0.05 0.12 0.52 -0.75 4.49 4.42 2klaA12 SER 99 HB2 0.11 -0.10 0.09 -0.04 3.95 4.02 2klaA12 SER 99 HB3 0.02 0.19 0.00 -0.04 3.93 4.11 2klaA12 LYS 100 H -0.15 0.16 0.18 -0.55 8.42 8.06 2klaA12 LYS 100 HA -0.48 0.12 0.92 -0.75 4.32 4.13 2klaA12 LYS 100 HB2 -0.22 0.01 0.06 -0.04 1.87 1.69 2klaA12 LYS 100 HB3 -0.25 -0.06 0.06 -0.04 1.79 1.50 2klaA12 LYS 100 HG2 -1.68 0.01 -0.12 -0.04 1.46 -0.37 2klaA12 LYS 100 HG3 -0.78 0.06 -0.02 -0.04 1.46 0.67 2klaA12 LYS 100 HD2 -0.22 -0.07 -0.01 -0.04 1.69 1.35 2klaA12 LYS 100 HD3 -0.20 0.03 -0.06 -0.04 1.68 1.41 2klaA12 LYS 100 HE2 -0.12 -0.02 -0.01 -0.04 2.99 2.81 2klaA12 LYS 100 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.89 2klaA12 ILE 101 H -0.07 0.61 0.24 -0.55 8.25 8.47 2klaA12 ILE 101 HA -0.07 0.14 0.42 -0.75 4.18 3.92 2klaA12 ILE 101 HB 0.09 -0.05 0.00 -0.04 1.89 1.88 2klaA12 ILE 101 HG12 -0.11 0.05 -0.19 -0.04 1.49 1.21 2klaA12 ILE 101 HG13 0.07 -0.03 -0.42 -0.04 1.21 0.79 2klaA12 ILE 101 HG23 -0.03 -0.03 -0.24 -0.04 0.93 0.59 2klaA12 ILE 101 HD13 0.13 0.01 -0.25 -0.04 0.88 0.73 2klaA12 SER 102 H 0.05 0.06 0.05 -0.55 8.46 8.08 2klaA12 SER 102 HA 0.15 -0.06 0.31 -0.75 4.49 4.14 2klaA12 SER 102 HB2 -0.02 -0.05 -0.16 -0.04 3.95 3.68 2klaA12 SER 102 HB3 -0.01 0.12 0.03 -0.04 3.93 4.03 2klaA12 ASN 103 H 0.01 -0.03 -0.05 -0.55 8.53 7.91 2klaA12 ASN 103 HA -0.38 -0.06 0.32 -0.75 4.76 3.88 2klaA12 ASN 103 HB2 -0.05 -0.03 -0.22 -0.04 2.88 2.54 2klaA12 ASN 103 HB3 -0.08 0.09 0.26 -0.04 2.79 3.02 2klaA12 ASN 103 HD21 -0.46 -0.04 0.03 -0.04 7.03 6.51 2klaA12 ASN 103 HD22 -0.17 -0.02 -0.00 -0.04 7.74 7.51 2klaA12 PRO 104 HA -0.11 0.22 0.10 -0.51 4.44 4.15 2klaA12 PRO 104 HB2 -0.09 0.03 0.04 -0.04 2.28 2.22 2klaA12 PRO 104 HB3 -0.12 0.03 -0.00 -0.04 2.02 1.89 2klaA12 PRO 104 HG2 -0.14 0.03 0.02 -0.04 2.03 1.89 2klaA12 PRO 104 HG3 -0.13 -0.01 0.02 -0.04 2.03 1.86 2klaA12 PRO 104 HD2 -0.38 0.06 0.10 -0.04 3.68 3.42 2klaA12 PRO 104 HD3 -0.26 0.03 0.02 -0.04 3.65 3.40