============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 8 0.840 -13.077 -2.912 5.421 -99.200 -91.000 TYR 45 0.840 5.419 -5.057 1.629 -99.200 -91.000 PHE 59 1.000 -7.071 -1.878 -6.726 -99.200 -91.000 HIS 66 0.900 -8.321 -4.362 -12.302 -99.200 -91.000 PHE 75 1.000 4.281 8.986 5.496 -99.200 -91.000 HIS 77 0.900 2.853 14.550 10.557 -99.200 -91.000 HIS 78 0.900 5.868 9.670 13.964 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl1A1 MET 1 HA -0.00 -0.05 0.14 -0.75 4.52 3.85 2kl1A1 MET 1 HB2 -0.01 0.01 0.14 -0.04 2.15 2.26 2kl1A1 MET 1 HB3 -0.01 -0.01 0.06 -0.04 2.03 2.03 2kl1A1 MET 1 HG2 -0.01 -0.02 -0.02 -0.04 2.63 2.53 2kl1A1 MET 1 HG3 -0.01 0.03 -0.16 -0.04 2.56 2.38 2kl1A1 MET 1 HE3 -0.01 0.00 0.00 -0.04 2.10 2.06 2kl1A1 ASN 2 H -0.01 0.10 0.02 -0.55 8.53 8.10 2kl1A1 ASN 2 HA -0.00 0.09 0.46 -0.75 4.76 4.56 2kl1A1 ASN 2 HB2 -0.00 0.00 0.15 -0.04 2.88 2.99 2kl1A1 ASN 2 HB3 -0.01 0.12 -0.17 -0.04 2.79 2.69 2kl1A1 ASN 2 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 2kl1A1 ASN 2 HD22 -0.01 -0.01 -0.09 -0.04 7.74 7.59 2kl1A1 GLU 3 H 0.00 0.06 0.05 -0.55 8.60 8.16 2kl1A1 GLU 3 HA 0.01 -0.07 0.35 -0.75 4.29 3.83 2kl1A1 GLU 3 HB2 0.00 0.22 -0.10 -0.04 2.09 2.18 2kl1A1 GLU 3 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 2kl1A1 GLU 3 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 2kl1A1 GLU 3 HG3 0.01 -0.05 -0.13 -0.04 2.34 2.12 2kl1A1 ALA 4 H -0.01 -0.01 0.02 -0.55 8.40 7.86 2kl1A1 ALA 4 HA -0.02 0.16 0.33 -0.75 4.34 4.06 2kl1A1 ALA 4 HB3 -0.03 -0.03 0.03 -0.04 1.41 1.34 2kl1A1 LYS 5 H -0.02 -0.06 -0.04 -0.55 8.42 7.75 2kl1A1 LYS 5 HA -0.00 -0.10 0.30 -0.75 4.32 3.76 2kl1A1 LYS 5 HB2 0.01 0.31 -0.06 -0.04 1.87 2.09 2kl1A1 LYS 5 HB3 0.04 0.01 0.09 -0.04 1.79 1.88 2kl1A1 LYS 5 HG2 0.07 -0.04 -0.03 -0.04 1.46 1.41 2kl1A1 LYS 5 HG3 0.03 -0.13 -0.30 -0.04 1.46 1.02 2kl1A1 LYS 5 HD2 0.02 0.12 -0.08 -0.04 1.69 1.71 2kl1A1 LYS 5 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.65 2kl1A1 LYS 5 HE2 0.02 0.00 -0.02 -0.04 2.99 2.96 2kl1A1 LYS 5 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.93 2kl1A1 GLY 6 H -0.17 -0.06 -0.05 -0.55 8.43 7.61 2kl1A1 GLY 6 HA2 -0.05 0.33 0.82 -0.51 4.01 4.60 2kl1A1 GLY 6 HA3 -0.10 0.06 0.38 -0.51 4.01 3.83 2kl1A1 VAL 7 H -0.17 0.22 0.21 -0.55 8.24 7.95 2kl1A1 VAL 7 HA -0.03 0.17 0.78 -0.75 4.13 4.30 2kl1A1 VAL 7 HB -0.05 -0.06 0.02 -0.04 2.12 1.98 2kl1A1 VAL 7 HG13 0.02 0.02 -0.13 -0.04 0.97 0.83 2kl1A1 VAL 7 HG23 -0.02 0.02 -0.37 -0.04 0.95 0.54 2kl1A1 TYR 8 H 0.18 0.21 0.11 -0.55 8.29 8.23 2kl1A1 TYR 8 HA 0.00 0.08 0.82 -0.75 4.56 4.71 2kl1A1 TYR 8 HB2 -0.00 0.00 0.16 -0.04 3.06 3.18 2kl1A1 TYR 8 HB3 -0.00 0.08 0.02 -0.04 2.98 3.04 2kl1A1 TYR 8 HD2 0.00 0.04 -0.03 -0.04 7.15 7.12 2kl1A1 TYR 8 HE2 0.00 0.03 -0.07 -0.04 6.85 6.77 2kl1A1 VAL 9 H 0.04 0.38 0.20 -0.55 8.24 8.32 2kl1A1 VAL 9 HA 0.01 -0.01 0.26 -0.75 4.13 3.64 2kl1A1 VAL 9 HB -0.03 0.17 0.13 -0.04 2.12 2.35 2kl1A1 VAL 9 HG13 0.02 0.03 0.04 -0.04 0.97 1.02 2kl1A1 VAL 9 HG23 -0.03 -0.02 -0.18 -0.04 0.95 0.67 2kl1A1 MET 10 H 0.00 0.02 0.12 -0.55 8.47 8.07 2kl1A1 MET 10 HA 0.01 0.24 0.85 -0.75 4.52 4.87 2kl1A1 MET 10 HB2 0.00 -0.20 0.25 -0.04 2.15 2.15 2kl1A1 MET 10 HB3 -0.00 0.03 0.04 -0.04 2.03 2.06 2kl1A1 MET 10 HG2 0.01 -0.01 -0.06 -0.04 2.63 2.53 2kl1A1 MET 10 HG3 -0.00 0.02 0.04 -0.04 2.56 2.58 2kl1A1 MET 10 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 2kl1A1 SER 11 H -0.00 0.14 0.20 -0.55 8.46 8.25 2kl1A1 SER 11 HA -0.00 0.12 0.54 -0.75 4.49 4.39 2kl1A1 SER 11 HB2 -0.00 0.13 -0.19 -0.04 3.95 3.85 2kl1A1 SER 11 HB3 0.00 -0.02 -0.12 -0.04 3.93 3.74 2kl1A1 VAL 12 H -0.01 0.20 0.07 -0.55 8.24 7.95 2kl1A1 VAL 12 HA -0.01 0.22 0.83 -0.75 4.13 4.41 2kl1A1 VAL 12 HB -0.01 0.00 0.18 -0.04 2.12 2.25 2kl1A1 VAL 12 HG13 -0.02 0.06 -0.02 -0.04 0.97 0.94 2kl1A1 VAL 12 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 2kl1A1 LEU 13 H 0.01 0.22 0.04 -0.55 8.37 8.09 2kl1A1 LEU 13 HA 0.01 0.17 0.71 -0.75 4.35 4.48 2kl1A1 LEU 13 HB2 0.03 -0.06 0.02 -0.04 1.64 1.59 2kl1A1 LEU 13 HB3 0.03 0.09 0.04 -0.04 1.64 1.75 2kl1A1 LEU 13 HG 0.02 0.07 -0.13 -0.04 1.64 1.57 2kl1A1 LEU 13 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.88 2kl1A1 LEU 13 HD23 0.02 -0.01 -0.25 -0.04 0.89 0.61 2kl1A1 PRO 14 HA 0.00 0.04 0.47 -0.51 4.44 4.45 2kl1A1 PRO 14 HB2 0.01 0.04 0.02 -0.04 2.28 2.31 2kl1A1 PRO 14 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 2kl1A1 PRO 14 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 2kl1A1 PRO 14 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 2kl1A1 PRO 14 HD2 0.02 0.08 0.22 -0.04 3.68 3.95 2kl1A1 PRO 14 HD3 0.01 0.19 0.23 -0.04 3.65 4.03 2kl1A1 ASN 15 H 0.00 0.13 0.17 -0.55 8.53 8.29 2kl1A1 ASN 15 HA 0.00 0.03 0.33 -0.75 4.76 4.37 2kl1A1 ASN 15 HB2 0.00 -0.06 -0.08 -0.04 2.88 2.70 2kl1A1 ASN 15 HB3 0.01 0.19 0.06 -0.04 2.79 3.00 2kl1A1 ASN 15 HD21 0.00 0.01 0.06 -0.04 7.03 7.07 2kl1A1 ASN 15 HD22 -0.00 -0.01 0.06 -0.04 7.74 7.75 2kl1A1 MET 16 H 0.01 0.08 -0.18 -0.55 8.47 7.83 2kl1A1 MET 16 HA 0.01 0.26 0.87 -0.75 4.52 4.90 2kl1A1 MET 16 HB2 0.01 0.19 0.01 -0.04 2.15 2.33 2kl1A1 MET 16 HB3 0.02 -0.17 0.07 -0.04 2.03 1.92 2kl1A1 MET 16 HG2 0.02 0.14 -0.12 -0.04 2.63 2.63 2kl1A1 MET 16 HG3 0.03 0.14 -0.34 -0.04 2.56 2.35 2kl1A1 MET 16 HE3 0.08 0.01 -0.03 -0.04 2.10 2.11 2kl1A1 PRO 17 HA 0.01 0.14 0.43 -0.51 4.44 4.51 2kl1A1 PRO 17 HB2 0.02 0.11 0.19 -0.04 2.28 2.55 2kl1A1 PRO 17 HB3 0.01 0.07 0.16 -0.04 2.02 2.22 2kl1A1 PRO 17 HG2 0.02 -0.03 0.15 -0.04 2.03 2.13 2kl1A1 PRO 17 HG3 0.01 0.13 0.18 -0.04 2.03 2.30 2kl1A1 PRO 17 HD2 0.02 0.07 0.26 -0.04 3.68 3.99 2kl1A1 PRO 17 HD3 0.00 0.22 0.21 -0.04 3.65 4.05 2kl1A1 ALA 18 H 0.01 0.02 -0.38 -0.55 8.40 7.51 2kl1A1 ALA 18 HA -0.00 0.14 0.54 -0.75 4.34 4.27 2kl1A1 ALA 18 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 2kl1A1 ALA 19 H -0.00 0.15 -0.20 -0.55 8.40 7.80 2kl1A1 ALA 19 HA -0.02 0.06 0.50 -0.75 4.34 4.13 2kl1A1 ALA 19 HB3 -0.00 0.09 0.13 -0.04 1.41 1.59 2kl1A1 GLY 20 H -0.02 0.19 0.15 -0.55 8.43 8.20 2kl1A1 GLY 20 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 2kl1A1 GLY 20 HA3 -0.00 0.15 0.58 -0.51 4.01 4.22 2kl1A1 ARG 21 H -0.02 0.22 -0.71 -0.55 8.46 7.40 2kl1A1 ARG 21 HA 0.04 0.15 0.78 -0.75 4.34 4.56 2kl1A1 ARG 21 HB2 0.00 0.08 0.05 -0.04 1.90 2.00 2kl1A1 ARG 21 HB3 0.08 -0.10 0.03 -0.04 1.80 1.76 2kl1A1 ARG 21 HG2 0.05 -0.01 -0.01 -0.04 1.67 1.66 2kl1A1 ARG 21 HG3 0.02 0.02 -0.23 -0.04 1.67 1.44 2kl1A1 ARG 21 HD2 0.03 0.42 0.13 -0.04 3.22 3.76 2kl1A1 ARG 21 HD3 0.05 -0.40 0.14 -0.04 3.22 2.97 2kl1A1 LEU 22 H -0.09 0.74 0.26 -0.55 8.37 8.73 2kl1A1 LEU 22 HA -0.63 0.15 0.82 -0.75 4.35 3.94 2kl1A1 LEU 22 HB2 -0.16 -0.02 0.00 -0.04 1.64 1.42 2kl1A1 LEU 22 HB3 -0.14 -0.06 -0.03 -0.04 1.64 1.37 2kl1A1 LEU 22 HG -0.17 -0.06 -0.10 -0.04 1.64 1.27 2kl1A1 LEU 22 HD13 -0.30 -0.05 -0.08 -0.04 0.93 0.46 2kl1A1 LEU 22 HD23 -0.82 0.01 -0.13 -0.04 0.89 -0.09 2kl1A1 GLU 23 H -0.32 0.21 0.09 -0.55 8.60 8.03 2kl1A1 GLU 23 HA -0.07 0.13 0.76 -0.75 4.29 4.35 2kl1A1 GLU 23 HB2 -0.07 0.01 -0.08 -0.04 2.09 1.90 2kl1A1 GLU 23 HB3 -0.04 0.06 -0.02 -0.04 1.99 1.96 2kl1A1 GLU 23 HG2 -0.07 -0.01 -0.65 -0.04 2.34 1.57 2kl1A1 GLU 23 HG3 -0.03 0.04 -0.16 -0.04 2.34 2.15 2kl1A1 ALA 24 H -0.03 0.14 0.05 -0.55 8.40 8.01 2kl1A1 ALA 24 HA -0.02 0.03 0.30 -0.75 4.34 3.90 2kl1A1 ALA 24 HB3 -0.00 0.02 0.02 -0.04 1.41 1.41 2kl1A1 GLY 25 H 0.02 0.19 0.10 -0.55 8.43 8.20 2kl1A1 GLY 25 HA2 0.06 0.02 0.33 -0.51 4.01 3.90 2kl1A1 GLY 25 HA3 0.03 0.17 0.74 -0.51 4.01 4.45 2kl1A1 ASP 26 H -0.01 0.31 -0.20 -0.55 8.40 7.96 2kl1A1 ASP 26 HA 0.07 0.12 0.64 -0.75 4.63 4.72 2kl1A1 ASP 26 HB2 -0.15 -0.00 0.10 -0.04 2.71 2.61 2kl1A1 ASP 26 HB3 0.08 0.05 0.01 -0.04 2.70 2.80 2kl1A1 ARG 27 H 0.06 0.25 0.33 -0.55 8.46 8.56 2kl1A1 ARG 27 HA -0.08 0.19 1.03 -0.75 4.34 4.72 2kl1A1 ARG 27 HB2 -0.23 0.02 0.13 -0.04 1.90 1.77 2kl1A1 ARG 27 HB3 -0.24 0.02 0.06 -0.04 1.80 1.59 2kl1A1 ARG 27 HG2 -0.01 0.06 0.18 -0.04 1.67 1.87 2kl1A1 ARG 27 HG3 -0.03 -0.10 -0.09 -0.04 1.67 1.41 2kl1A1 ARG 27 HD2 -0.13 -0.02 -0.06 -0.04 3.22 2.98 2kl1A1 ARG 27 HD3 -0.12 0.02 0.01 -0.04 3.22 3.09 2kl1A1 ILE 28 H -0.08 0.44 0.28 -0.55 8.25 8.33 2kl1A1 ILE 28 HA 0.06 0.27 1.01 -0.75 4.18 4.76 2kl1A1 ILE 28 HB -0.04 -0.05 0.15 -0.04 1.89 1.91 2kl1A1 ILE 28 HG12 -0.02 -0.00 -0.06 -0.04 1.49 1.36 2kl1A1 ILE 28 HG13 -0.01 0.01 -0.10 -0.04 1.21 1.07 2kl1A1 ILE 28 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.86 2kl1A1 ILE 28 HD13 0.04 0.01 -0.30 -0.04 0.88 0.58 2kl1A1 ALA 29 H 0.01 0.36 0.20 -0.55 8.40 8.42 2kl1A1 ALA 29 HA -0.05 0.14 0.63 -0.75 4.34 4.31 2kl1A1 ALA 29 HB3 -0.04 -0.01 -0.04 -0.04 1.41 1.28 2kl1A1 ALA 30 H -0.03 0.29 0.07 -0.55 8.40 8.19 2kl1A1 ALA 30 HA -0.06 0.10 0.46 -0.75 4.34 4.08 2kl1A1 ALA 30 HB3 -0.05 -0.01 -0.23 -0.04 1.41 1.09 2kl1A1 ILE 31 H -0.11 0.82 0.24 -0.55 8.25 8.65 2kl1A1 ILE 31 HA -0.09 0.02 1.04 -0.75 4.18 4.39 2kl1A1 ILE 31 HB -0.43 0.03 0.08 -0.04 1.89 1.53 2kl1A1 ILE 31 HG12 -0.11 0.01 0.03 -0.04 1.49 1.37 2kl1A1 ILE 31 HG13 -0.12 -0.09 -0.56 -0.04 1.21 0.40 2kl1A1 ILE 31 HG23 -0.57 0.04 -0.11 -0.04 0.93 0.25 2kl1A1 ILE 31 HD13 -0.20 0.01 -0.10 -0.04 0.88 0.55 2kl1A1 ASP 32 H -0.04 0.67 0.30 -0.55 8.40 8.79 2kl1A1 ASP 32 HA 0.02 0.00 0.36 -0.75 4.63 4.26 2kl1A1 ASP 32 HB2 0.09 0.00 0.23 -0.04 2.71 2.99 2kl1A1 ASP 32 HB3 0.12 -0.02 0.05 -0.04 2.70 2.81 2kl1A1 GLY 33 H -0.04 -0.06 -0.83 -0.55 8.43 6.95 2kl1A1 GLY 33 HA2 -0.03 -0.03 0.16 -0.51 4.01 3.60 2kl1A1 GLY 33 HA3 -0.01 0.18 0.64 -0.51 4.01 4.32 2kl1A1 GLN 34 H -0.07 0.86 -0.13 -0.55 8.47 8.59 2kl1A1 GLN 34 HA -0.03 0.17 0.62 -0.75 4.36 4.36 2kl1A1 GLN 34 HB2 -0.15 -0.04 0.16 -0.04 2.15 2.09 2kl1A1 GLN 34 HB3 -0.05 0.02 -0.01 -0.04 2.02 1.93 2kl1A1 GLN 34 HG2 -0.01 0.06 -0.08 -0.04 2.40 2.33 2kl1A1 GLN 34 HG3 0.02 -0.04 -0.01 -0.04 2.39 2.32 2kl1A1 GLN 34 HE21 0.00 -0.01 -0.31 -0.04 6.97 6.62 2kl1A1 GLN 34 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.57 2kl1A1 PRO 35 HA -0.04 0.12 0.57 -0.51 4.44 4.57 2kl1A1 PRO 35 HB2 -0.03 0.04 -0.02 -0.04 2.28 2.24 2kl1A1 PRO 35 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 2kl1A1 PRO 35 HG2 -0.02 -0.02 0.14 -0.04 2.03 2.10 2kl1A1 PRO 35 HG3 -0.02 0.05 0.10 -0.04 2.03 2.12 2kl1A1 PRO 35 HD2 -0.02 0.05 0.24 -0.04 3.68 3.91 2kl1A1 PRO 35 HD3 -0.02 0.27 0.28 -0.04 3.65 4.14 2kl1A1 ILE 36 H -0.05 0.22 0.04 -0.55 8.25 7.91 2kl1A1 ILE 36 HA -0.04 0.03 0.76 -0.75 4.18 4.19 2kl1A1 ILE 36 HB -0.05 0.05 -0.00 -0.04 1.89 1.85 2kl1A1 ILE 36 HG12 -0.08 -0.00 -0.11 -0.04 1.49 1.25 2kl1A1 ILE 36 HG13 -0.09 -0.02 -0.15 -0.04 1.21 0.91 2kl1A1 ILE 36 HG23 -0.03 -0.02 -0.18 -0.04 0.93 0.65 2kl1A1 ILE 36 HD13 -0.10 0.01 -0.35 -0.04 0.88 0.40 2kl1A1 ASN 37 H -0.02 0.06 0.20 -0.55 8.53 8.22 2kl1A1 ASN 37 HA -0.02 0.34 0.88 -0.75 4.76 5.21 2kl1A1 ASN 37 HB2 -0.01 0.04 -0.05 -0.04 2.88 2.81 2kl1A1 ASN 37 HB3 -0.01 -0.08 0.05 -0.04 2.79 2.71 2kl1A1 ASN 37 HD21 -0.00 -0.06 -0.01 -0.04 7.03 6.92 2kl1A1 ASN 37 HD22 -0.00 0.01 0.04 -0.04 7.74 7.74 2kl1A1 THR 38 H -0.01 -0.01 0.18 -0.55 8.28 7.90 2kl1A1 THR 38 HA 0.00 0.29 0.86 -0.75 4.39 4.79 2kl1A1 THR 38 HB 0.00 -0.10 0.13 -0.04 4.32 4.32 2kl1A1 THR 38 HG23 0.00 0.06 -0.13 -0.04 1.22 1.12 2kl1A1 SER 39 H 0.01 0.25 0.18 -0.55 8.46 8.35 2kl1A1 SER 39 HA 0.01 0.15 0.47 -0.75 4.49 4.37 2kl1A1 SER 39 HB2 0.01 0.07 0.12 -0.04 3.95 4.12 2kl1A1 SER 39 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 2kl1A1 GLU 40 H 0.01 0.09 -0.06 -0.55 8.60 8.09 2kl1A1 GLU 40 HA 0.01 0.15 0.44 -0.75 4.29 4.13 2kl1A1 GLU 40 HB2 0.01 -0.02 0.05 -0.04 2.09 2.09 2kl1A1 GLU 40 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 2kl1A1 GLU 40 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 2kl1A1 GLU 40 HG3 0.00 0.06 0.03 -0.04 2.34 2.39 2kl1A1 GLN 41 H 0.01 0.08 -0.45 -0.55 8.47 7.56 2kl1A1 GLN 41 HA 0.03 0.08 0.36 -0.75 4.36 4.08 2kl1A1 GLN 41 HB2 0.00 -0.06 0.12 -0.04 2.15 2.17 2kl1A1 GLN 41 HB3 -0.00 0.15 0.07 -0.04 2.02 2.20 2kl1A1 GLN 41 HG2 -0.01 0.08 0.02 -0.04 2.40 2.45 2kl1A1 GLN 41 HG3 0.01 0.00 -0.08 -0.04 2.39 2.28 2kl1A1 GLN 41 HE21 0.04 0.00 0.02 -0.04 6.97 6.99 2kl1A1 GLN 41 HE22 0.03 0.02 0.01 -0.04 7.69 7.72 2kl1A1 ILE 42 H 0.02 0.29 -0.54 -0.55 8.25 7.47 2kl1A1 ILE 42 HA 0.07 0.04 0.43 -0.75 4.18 3.96 2kl1A1 ILE 42 HB 0.03 0.27 0.07 -0.04 1.89 2.22 2kl1A1 ILE 42 HG12 0.00 0.05 0.04 -0.04 1.49 1.54 2kl1A1 ILE 42 HG13 0.00 0.00 -0.01 -0.04 1.21 1.16 2kl1A1 ILE 42 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.84 2kl1A1 ILE 42 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.67 2kl1A1 VAL 43 H 0.04 0.27 -0.28 -0.55 8.24 7.72 2kl1A1 VAL 43 HA 0.04 0.13 0.42 -0.75 4.13 3.97 2kl1A1 VAL 43 HB 0.02 0.12 0.16 -0.04 2.12 2.38 2kl1A1 VAL 43 HG13 0.01 0.00 -0.04 -0.04 0.97 0.89 2kl1A1 VAL 43 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 2kl1A1 SER 44 H 0.05 0.31 -0.19 -0.55 8.46 8.09 2kl1A1 SER 44 HA 0.03 0.09 0.47 -0.75 4.49 4.32 2kl1A1 SER 44 HB2 0.04 0.00 0.01 -0.04 3.95 3.96 2kl1A1 SER 44 HB3 0.03 -0.02 0.08 -0.04 3.93 3.98 2kl1A1 TYR 45 H 0.17 0.30 -0.25 -0.55 8.29 7.96 2kl1A1 TYR 45 HA 0.01 0.03 0.36 -0.75 4.56 4.20 2kl1A1 TYR 45 HB2 0.01 0.05 0.11 -0.04 3.06 3.19 2kl1A1 TYR 45 HB3 0.01 0.10 0.15 -0.04 2.98 3.20 2kl1A1 TYR 45 HD2 0.02 0.02 -0.07 -0.04 7.15 7.07 2kl1A1 TYR 45 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.72 2kl1A1 VAL 46 H 0.15 0.51 -0.10 -0.55 8.24 8.25 2kl1A1 VAL 46 HA -0.11 -0.08 0.33 -0.75 4.13 3.50 2kl1A1 VAL 46 HB 0.05 0.17 0.04 -0.04 2.12 2.33 2kl1A1 VAL 46 HG13 0.14 -0.04 -0.01 -0.04 0.97 1.01 2kl1A1 VAL 46 HG23 0.06 0.03 0.15 -0.04 0.95 1.14 2kl1A1 ARG 47 H 0.01 0.26 -0.46 -0.55 8.46 7.72 2kl1A1 ARG 47 HA -0.01 -0.00 0.40 -0.75 4.34 3.98 2kl1A1 ARG 47 HB2 0.01 0.07 0.18 -0.04 1.90 2.12 2kl1A1 ARG 47 HB3 0.00 0.09 0.18 -0.04 1.80 2.03 2kl1A1 ARG 47 HG2 -0.01 0.00 -0.16 -0.04 1.67 1.47 2kl1A1 ARG 47 HG3 0.00 -0.03 0.07 -0.04 1.67 1.68 2kl1A1 ARG 47 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 2kl1A1 ARG 47 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.15 2kl1A1 GLU 48 H -0.07 0.43 -0.22 -0.55 8.60 8.19 2kl1A1 GLU 48 HA -0.04 -0.05 0.40 -0.75 4.29 3.84 2kl1A1 GLU 48 HB2 -0.18 0.16 0.16 -0.04 2.09 2.18 2kl1A1 GLU 48 HB3 -0.08 -0.11 0.02 -0.04 1.99 1.78 2kl1A1 GLU 48 HG2 -0.02 0.25 0.10 -0.04 2.34 2.62 2kl1A1 GLU 48 HG3 -0.01 -0.10 0.02 -0.04 2.34 2.21 2kl1A1 LYS 49 H -0.19 0.27 -0.21 -0.55 8.42 7.74 2kl1A1 LYS 49 HA -0.09 0.01 0.66 -0.75 4.32 4.15 2kl1A1 LYS 49 HB2 -0.16 0.02 -0.01 -0.04 1.87 1.68 2kl1A1 LYS 49 HB3 -0.11 -0.12 0.07 -0.04 1.79 1.59 2kl1A1 LYS 49 HG2 -0.45 0.16 0.02 -0.04 1.46 1.15 2kl1A1 LYS 49 HG3 -0.41 -0.09 -0.07 -0.04 1.46 0.85 2kl1A1 LYS 49 HD2 -0.11 -0.05 -0.00 -0.04 1.69 1.49 2kl1A1 LYS 49 HD3 -0.13 0.06 -0.18 -0.04 1.68 1.39 2kl1A1 LYS 49 HE2 -0.18 -0.05 -0.02 -0.04 2.99 2.71 2kl1A1 LYS 49 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.86 2kl1A1 GLN 50 H -0.05 0.02 0.13 -0.55 8.47 8.03 2kl1A1 GLN 50 HA -0.02 0.25 0.76 -0.75 4.36 4.60 2kl1A1 GLN 50 HB2 -0.02 -0.12 0.15 -0.04 2.15 2.13 2kl1A1 GLN 50 HB3 -0.02 0.09 -0.01 -0.04 2.02 2.05 2kl1A1 GLN 50 HG2 -0.02 0.03 -0.19 -0.04 2.40 2.18 2kl1A1 GLN 50 HG3 -0.02 -0.00 -0.01 -0.04 2.39 2.32 2kl1A1 GLN 50 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 2kl1A1 GLN 50 HE22 -0.03 0.05 0.05 -0.04 7.69 7.73 2kl1A1 ALA 51 H -0.02 0.14 0.09 -0.55 8.40 8.07 2kl1A1 ALA 51 HA -0.04 0.04 0.30 -0.75 4.34 3.89 2kl1A1 ALA 51 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 2kl1A1 GLY 52 H -0.03 0.63 0.31 -0.55 8.43 8.79 2kl1A1 GLY 52 HA2 -0.02 0.01 0.40 -0.51 4.01 3.89 2kl1A1 GLY 52 HA3 -0.02 0.08 0.63 -0.51 4.01 4.19 2kl1A1 ASP 53 H -0.02 0.20 -0.18 -0.55 8.40 7.85 2kl1A1 ASP 53 HA -0.01 0.11 0.46 -0.75 4.63 4.44 2kl1A1 ASP 53 HB2 -0.03 0.04 0.08 -0.04 2.71 2.76 2kl1A1 ASP 53 HB3 -0.03 -0.05 0.04 -0.04 2.70 2.62 2kl1A1 ARG 54 H -0.00 0.21 0.16 -0.55 8.46 8.27 2kl1A1 ARG 54 HA 0.02 0.21 0.88 -0.75 4.34 4.70 2kl1A1 ARG 54 HB2 0.01 0.08 -0.11 -0.04 1.90 1.84 2kl1A1 ARG 54 HB3 0.02 -0.03 0.11 -0.04 1.80 1.85 2kl1A1 ARG 54 HG2 0.03 -0.05 -0.29 -0.04 1.67 1.32 2kl1A1 ARG 54 HG3 0.03 0.05 -0.05 -0.04 1.67 1.66 2kl1A1 ARG 54 HD2 0.02 0.03 -0.05 -0.04 3.22 3.17 2kl1A1 ARG 54 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.12 2kl1A1 VAL 55 H 0.06 0.70 0.28 -0.55 8.24 8.73 2kl1A1 VAL 55 HA 0.12 0.12 0.92 -0.75 4.13 4.54 2kl1A1 VAL 55 HB 0.35 0.01 -0.09 -0.04 2.12 2.35 2kl1A1 VAL 55 HG13 0.03 -0.00 -0.23 -0.04 0.97 0.72 2kl1A1 VAL 55 HG23 0.14 -0.01 -0.07 -0.04 0.95 0.97 2kl1A1 ARG 56 H 0.11 0.18 0.17 -0.55 8.46 8.36 2kl1A1 ARG 56 HA 0.06 0.21 0.75 -0.75 4.34 4.61 2kl1A1 ARG 56 HB2 0.05 -0.01 0.20 -0.04 1.90 2.10 2kl1A1 ARG 56 HB3 0.03 -0.02 -0.02 -0.04 1.80 1.75 2kl1A1 ARG 56 HG2 0.03 0.03 -0.03 -0.04 1.67 1.66 2kl1A1 ARG 56 HG3 0.04 0.04 -0.07 -0.04 1.67 1.64 2kl1A1 ARG 56 HD2 0.05 -0.07 -0.39 -0.04 3.22 2.77 2kl1A1 ARG 56 HD3 0.05 0.03 -0.03 -0.04 3.22 3.23 2kl1A1 VAL 57 H 0.07 0.77 0.41 -0.55 8.24 8.94 2kl1A1 VAL 57 HA 0.01 0.03 1.06 -0.75 4.13 4.48 2kl1A1 VAL 57 HB 0.09 0.07 0.17 -0.04 2.12 2.41 2kl1A1 VAL 57 HG13 0.07 0.01 -0.12 -0.04 0.97 0.88 2kl1A1 VAL 57 HG23 0.05 0.01 -0.18 -0.04 0.95 0.79 2kl1A1 THR 58 H 0.01 0.58 0.37 -0.55 8.28 8.69 2kl1A1 THR 58 HA -0.02 0.15 0.79 -0.75 4.39 4.56 2kl1A1 THR 58 HB -0.03 -0.01 0.02 -0.04 4.32 4.26 2kl1A1 THR 58 HG23 -0.09 -0.00 -0.20 -0.04 1.22 0.88 2kl1A1 PHE 59 H -0.27 0.58 0.35 -0.55 8.34 8.46 2kl1A1 PHE 59 HA -0.03 0.01 0.98 -0.75 4.62 4.83 2kl1A1 PHE 59 HB2 -0.01 0.10 0.05 -0.04 3.15 3.26 2kl1A1 PHE 59 HB3 -0.00 -0.05 -0.26 -0.04 3.06 2.70 2kl1A1 PHE 59 HD2 0.03 -0.05 -0.28 -0.04 7.28 6.94 2kl1A1 PHE 59 HE2 0.06 -0.02 -0.23 -0.04 7.38 7.15 2kl1A1 PHE 59 HZ 0.04 0.05 -0.01 -0.04 7.32 7.35 2kl1A1 ILE 60 H 0.13 0.34 0.28 -0.55 8.25 8.44 2kl1A1 ILE 60 HA -0.12 0.22 0.82 -0.75 4.18 4.35 2kl1A1 ILE 60 HB -0.00 -0.01 0.07 -0.04 1.89 1.91 2kl1A1 ILE 60 HG12 -0.06 0.04 -0.11 -0.04 1.49 1.33 2kl1A1 ILE 60 HG13 -0.10 0.01 -0.19 -0.04 1.21 0.89 2kl1A1 ILE 60 HG23 -0.00 -0.03 -0.24 -0.04 0.93 0.63 2kl1A1 ILE 60 HD13 -0.11 0.03 -0.33 -0.04 0.88 0.44 2kl1A1 ARG 61 H 0.04 0.51 0.05 -0.55 8.46 8.51 2kl1A1 ARG 61 HA 0.13 0.09 0.83 -0.75 4.34 4.64 2kl1A1 ARG 61 HB2 0.33 0.02 -0.10 -0.04 1.90 2.12 2kl1A1 ARG 61 HB3 0.31 0.15 0.09 -0.04 1.80 2.30 2kl1A1 ARG 61 HG2 0.13 0.02 -0.21 -0.04 1.67 1.56 2kl1A1 ARG 61 HG3 0.11 -0.05 -0.08 -0.04 1.67 1.60 2kl1A1 ARG 61 HD2 0.18 0.05 -0.07 -0.04 3.22 3.34 2kl1A1 ARG 61 HD3 0.08 0.01 -0.08 -0.04 3.22 3.19 2kl1A1 ASP 62 H 0.06 0.21 0.10 -0.55 8.40 8.22 2kl1A1 ASP 62 HA 0.04 0.05 0.32 -0.75 4.63 4.28 2kl1A1 ASP 62 HB2 0.06 0.16 -0.18 -0.04 2.71 2.71 2kl1A1 ASP 62 HB3 0.04 0.03 0.21 -0.04 2.70 2.93 2kl1A1 ARG 63 H 0.02 0.01 -0.37 -0.55 8.46 7.56 2kl1A1 ARG 63 HA -0.02 -0.03 0.19 -0.75 4.34 3.74 2kl1A1 ARG 63 HB2 0.00 -0.08 -0.31 -0.04 1.90 1.47 2kl1A1 ARG 63 HB3 -0.00 0.19 0.22 -0.04 1.80 2.17 2kl1A1 ARG 63 HG2 -0.02 -0.00 0.17 -0.04 1.67 1.77 2kl1A1 ARG 63 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.63 2kl1A1 ARG 63 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2kl1A1 ARG 63 HD3 -0.01 0.03 0.03 -0.04 3.22 3.23 2kl1A1 LYS 64 H 0.01 0.43 -0.55 -0.55 8.42 7.75 2kl1A1 LYS 64 HA -0.12 0.14 0.86 -0.75 4.32 4.45 2kl1A1 LYS 64 HB2 0.15 0.06 0.22 -0.04 1.87 2.26 2kl1A1 LYS 64 HB3 0.18 -0.00 0.03 -0.04 1.79 1.96 2kl1A1 LYS 64 HG2 0.04 -0.03 -0.06 -0.04 1.46 1.38 2kl1A1 LYS 64 HG3 0.04 0.14 -0.26 -0.04 1.46 1.33 2kl1A1 LYS 64 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.67 2kl1A1 LYS 64 HD3 0.09 -0.00 -0.01 -0.04 1.68 1.71 2kl1A1 LYS 64 HE2 0.22 -0.01 -0.01 -0.04 2.99 3.15 2kl1A1 LYS 64 HE3 0.18 -0.00 -0.01 -0.04 2.99 3.12 2kl1A1 GLN 65 H -0.26 0.21 0.06 -0.55 8.47 7.94 2kl1A1 GLN 65 HA -0.33 0.09 0.63 -0.75 4.36 3.99 2kl1A1 GLN 65 HB2 -0.22 -0.00 -0.04 -0.04 2.15 1.85 2kl1A1 GLN 65 HB3 -0.17 -0.03 0.03 -0.04 2.02 1.80 2kl1A1 GLN 65 HG2 -0.23 -0.00 0.17 -0.04 2.40 2.29 2kl1A1 GLN 65 HG3 -0.26 0.01 0.04 -0.04 2.39 2.14 2kl1A1 GLN 65 HE21 -0.11 0.00 0.01 -0.04 6.97 6.83 2kl1A1 GLN 65 HE22 -0.08 0.01 -0.01 -0.04 7.69 7.57 2kl1A1 HIS 66 H -0.67 0.66 0.45 -0.55 8.41 8.32 2kl1A1 HIS 66 HA -0.23 0.05 0.77 -0.75 4.63 4.47 2kl1A1 HIS 66 HB2 -0.81 0.01 0.06 -0.04 3.26 2.48 2kl1A1 HIS 66 HB3 -0.16 0.06 0.05 -0.04 3.20 3.12 2kl1A1 HIS 66 HD2 -0.09 0.10 -0.11 -0.04 6.97 6.82 2kl1A1 HIS 66 HE1 -0.03 -0.05 -0.02 -0.04 7.75 7.61 2kl1A1 GLU 67 H -0.02 0.13 0.17 -0.55 8.60 8.34 2kl1A1 GLU 67 HA 0.01 0.18 0.83 -0.75 4.29 4.56 2kl1A1 GLU 67 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 2kl1A1 GLU 67 HB3 0.04 -0.02 -0.05 -0.04 1.99 1.91 2kl1A1 GLU 67 HG2 -0.03 -0.03 -0.16 -0.04 2.34 2.08 2kl1A1 GLU 67 HG3 -0.06 -0.03 -0.09 -0.04 2.34 2.13 2kl1A1 ALA 68 H 0.16 0.90 0.44 -0.55 8.40 9.35 2kl1A1 ALA 68 HA 0.16 0.15 0.88 -0.75 4.34 4.78 2kl1A1 ALA 68 HB3 0.20 0.00 -0.07 -0.04 1.41 1.50 2kl1A1 GLU 69 H 0.07 0.22 0.12 -0.55 8.60 8.47 2kl1A1 GLU 69 HA 0.06 0.12 0.77 -0.75 4.29 4.49 2kl1A1 GLU 69 HB2 0.04 -0.03 0.04 -0.04 2.09 2.10 2kl1A1 GLU 69 HB3 0.04 0.04 0.19 -0.04 1.99 2.22 2kl1A1 GLU 69 HG2 0.03 0.01 -0.25 -0.04 2.34 2.09 2kl1A1 GLU 69 HG3 0.04 -0.01 -0.08 -0.04 2.34 2.25 2kl1A1 LEU 70 H 0.06 0.55 0.33 -0.55 8.37 8.76 2kl1A1 LEU 70 HA 0.04 0.12 0.79 -0.75 4.35 4.54 2kl1A1 LEU 70 HB2 0.07 0.06 0.03 -0.04 1.64 1.76 2kl1A1 LEU 70 HB3 0.06 -0.01 -0.10 -0.04 1.64 1.55 2kl1A1 LEU 70 HG 0.04 -0.05 -0.13 -0.04 1.64 1.45 2kl1A1 LEU 70 HD13 0.04 0.10 -0.52 -0.04 0.93 0.51 2kl1A1 LEU 70 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.80 2kl1A1 VAL 71 H 0.03 0.14 0.15 -0.55 8.24 8.01 2kl1A1 VAL 71 HA 0.02 0.24 0.90 -0.75 4.13 4.54 2kl1A1 VAL 71 HB 0.00 -0.08 0.13 -0.04 2.12 2.13 2kl1A1 VAL 71 HG13 -0.01 0.06 -0.10 -0.04 0.97 0.88 2kl1A1 VAL 71 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 2kl1A1 LEU 72 H 0.01 0.26 0.00 -0.55 8.37 8.09 2kl1A1 LEU 72 HA 0.02 -0.02 0.41 -0.75 4.35 4.01 2kl1A1 LEU 72 HB2 -0.02 -0.03 0.16 -0.04 1.64 1.71 2kl1A1 LEU 72 HB3 -0.01 0.01 -0.24 -0.04 1.64 1.36 2kl1A1 LEU 72 HG -0.03 0.12 -0.17 -0.04 1.64 1.51 2kl1A1 LEU 72 HD13 0.05 -0.02 -0.16 -0.04 0.93 0.76 2kl1A1 LEU 72 HD23 0.03 -0.02 -0.23 -0.04 0.89 0.62 2kl1A1 LYS 73 H -0.07 0.11 0.26 -0.55 8.42 8.17 2kl1A1 LYS 73 HA -0.13 0.13 0.87 -0.75 4.32 4.44 2kl1A1 LYS 73 HB2 -0.19 -0.08 0.12 -0.04 1.87 1.68 2kl1A1 LYS 73 HB3 -0.24 0.12 0.07 -0.04 1.79 1.69 2kl1A1 LYS 73 HG2 -0.06 0.09 -0.51 -0.04 1.46 0.94 2kl1A1 LYS 73 HG3 -0.06 -0.03 -0.03 -0.04 1.46 1.30 2kl1A1 LYS 73 HD2 -0.08 -0.00 0.06 -0.04 1.69 1.62 2kl1A1 LYS 73 HD3 -0.08 0.01 0.15 -0.04 1.68 1.71 2kl1A1 LYS 73 HE2 -0.04 -0.02 0.04 -0.04 2.99 2.93 2kl1A1 LYS 73 HE3 -0.04 0.02 0.02 -0.04 2.99 2.95 2kl1A1 PRO 74 HA -0.15 0.23 0.60 -0.51 4.44 4.61 2kl1A1 PRO 74 HB2 -0.05 0.05 0.07 -0.04 2.28 2.30 2kl1A1 PRO 74 HB3 -0.05 0.08 0.15 -0.04 2.02 2.16 2kl1A1 PRO 74 HG2 -0.12 0.01 0.03 -0.04 2.03 1.92 2kl1A1 PRO 74 HG3 -0.07 0.04 0.08 -0.04 2.03 2.05 2kl1A1 PRO 74 HD2 -0.15 0.10 0.26 -0.04 3.68 3.85 2kl1A1 PRO 74 HD3 -0.10 0.08 0.20 -0.04 3.65 3.78 2kl1A1 PHE 75 H 0.13 0.39 0.15 -0.55 8.34 8.45 2kl1A1 PHE 75 HA 0.05 0.24 0.85 -0.75 4.62 5.00 2kl1A1 PHE 75 HB2 0.14 0.02 0.00 -0.04 3.15 3.27 2kl1A1 PHE 75 HB3 0.19 -0.08 0.03 -0.04 3.06 3.16 2kl1A1 PHE 75 HD2 0.08 0.08 -0.04 -0.04 7.28 7.36 2kl1A1 PHE 75 HE2 0.04 -0.12 0.00 -0.04 7.38 7.26 2kl1A1 PHE 75 HZ 0.03 -0.11 0.05 -0.04 7.32 7.26 2kl1A1 PRO 76 HA -0.04 0.12 0.38 -0.51 4.44 4.39 2kl1A1 PRO 76 HB2 -0.23 0.05 -0.02 -0.04 2.28 2.05 2kl1A1 PRO 76 HB3 -0.08 0.05 0.08 -0.04 2.02 2.03 2kl1A1 PRO 76 HG2 -0.42 0.00 0.06 -0.04 2.03 1.64 2kl1A1 PRO 76 HG3 -0.07 0.08 0.07 -0.04 2.03 2.06 2kl1A1 PRO 76 HD2 0.27 0.07 0.22 -0.04 3.68 4.20 2kl1A1 PRO 76 HD3 0.05 0.22 0.16 -0.04 3.65 4.04 2kl1A1 HIS 77 H 0.01 0.07 -0.24 -0.55 8.41 7.71 2kl1A1 HIS 77 HA -0.14 0.10 0.42 -0.75 4.63 4.27 2kl1A1 HIS 77 HB2 0.10 -0.03 -0.02 -0.04 3.26 3.27 2kl1A1 HIS 77 HB3 -0.10 0.03 0.01 -0.04 3.20 3.10 2kl1A1 HIS 77 HD2 -0.02 0.03 -0.01 -0.04 6.97 6.92 2kl1A1 HIS 77 HE1 0.05 0.01 -0.00 -0.04 7.75 7.76 2kl1A1 HIS 78 H 0.22 0.04 -0.54 -0.55 8.41 7.58 2kl1A1 HIS 78 HA 0.07 0.16 0.61 -0.75 4.63 4.72 2kl1A1 HIS 78 HB2 0.12 -0.05 0.03 -0.04 3.26 3.32 2kl1A1 HIS 78 HB3 0.07 -0.01 0.01 -0.04 3.20 3.24 2kl1A1 HIS 78 HD2 0.04 -0.03 0.01 -0.04 6.97 6.95 2kl1A1 HIS 78 HE1 0.02 -0.04 -0.07 -0.04 7.75 7.61 2kl1A1 PRO 79 HA 0.06 0.07 0.44 -0.51 4.44 4.50 2kl1A1 PRO 79 HB2 0.02 0.00 -0.01 -0.04 2.28 2.25 2kl1A1 PRO 79 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 2kl1A1 PRO 79 HG2 -0.01 0.01 0.05 -0.04 2.03 2.05 2kl1A1 PRO 79 HG3 -0.00 0.03 0.09 -0.04 2.03 2.10 2kl1A1 PRO 79 HD2 0.02 0.05 0.06 -0.04 3.68 3.77 2kl1A1 PRO 79 HD3 -0.01 0.26 -0.38 -0.04 3.65 3.48 2kl1A1 ASN 80 H 0.09 0.09 -0.40 -0.55 8.53 7.77 2kl1A1 ASN 80 HA 0.04 0.11 0.48 -0.75 4.76 4.64 2kl1A1 ASN 80 HB2 0.08 -0.01 0.00 -0.04 2.88 2.91 2kl1A1 ASN 80 HB3 0.05 0.02 0.15 -0.04 2.79 2.96 2kl1A1 ASN 80 HD21 0.05 -0.00 -0.00 -0.04 7.03 7.03 2kl1A1 ASN 80 HD22 0.03 0.01 -0.02 -0.04 7.74 7.71 2kl1A1 GLN 81 H 0.13 0.39 -0.73 -0.55 8.47 7.72 2kl1A1 GLN 81 HA 0.07 0.15 0.78 -0.75 4.36 4.60 2kl1A1 GLN 81 HB2 0.20 0.08 0.04 -0.04 2.15 2.43 2kl1A1 GLN 81 HB3 0.09 0.00 -0.11 -0.04 2.02 1.96 2kl1A1 GLN 81 HG2 0.03 0.10 -0.07 -0.04 2.40 2.41 2kl1A1 GLN 81 HG3 0.10 -0.13 -0.52 -0.04 2.39 1.80 2kl1A1 GLN 81 HE21 -0.26 -0.03 -0.05 -0.04 6.97 6.58 2kl1A1 GLN 81 HE22 -0.05 0.03 -0.07 -0.04 7.69 7.56 2kl1A1 ILE 82 H 0.08 0.27 0.05 -0.55 8.25 8.09 2kl1A1 ILE 82 HA 0.10 0.09 0.76 -0.75 4.18 4.37 2kl1A1 ILE 82 HB 0.03 0.21 -0.15 -0.04 1.89 1.94 2kl1A1 ILE 82 HG12 0.03 0.04 -0.01 -0.04 1.49 1.51 2kl1A1 ILE 82 HG13 0.00 0.05 -0.01 -0.04 1.21 1.21 2kl1A1 ILE 82 HG23 -0.01 -0.07 -0.34 -0.04 0.93 0.47 2kl1A1 ILE 82 HD13 0.03 0.02 -0.42 -0.04 0.88 0.46 2kl1A1 GLY 83 H 0.23 0.27 0.06 -0.55 8.43 8.45 2kl1A1 GLY 83 HA2 0.34 -0.09 0.43 -0.51 4.01 4.18 2kl1A1 GLY 83 HA3 0.15 0.08 0.32 -0.51 4.01 4.05 2kl1A1 LEU 84 H 0.14 0.09 0.07 -0.55 8.37 8.12 2kl1A1 LEU 84 HA -0.00 0.27 0.63 -0.75 4.35 4.49 2kl1A1 LEU 84 HB2 -0.28 -0.05 -0.07 -0.04 1.64 1.20 2kl1A1 LEU 84 HB3 -0.15 0.04 0.04 -0.04 1.64 1.54 2kl1A1 LEU 84 HG -0.32 -0.07 -0.19 -0.04 1.64 1.02 2kl1A1 LEU 84 HD13 -0.40 -0.00 -0.09 -0.04 0.93 0.40 2kl1A1 LEU 84 HD23 -0.01 0.05 -0.30 -0.04 0.89 0.59 2kl1A1 GLY 85 H 0.08 -0.08 -0.22 -0.55 8.43 7.67 2kl1A1 GLY 85 HA2 0.06 0.04 0.17 -0.51 4.01 3.77 2kl1A1 GLY 85 HA3 0.02 0.17 0.57 -0.51 4.01 4.27 2kl1A1 VAL 86 H 0.07 -0.01 0.08 -0.55 8.24 7.83 2kl1A1 VAL 86 HA 0.01 0.19 0.77 -0.75 4.13 4.34 2kl1A1 VAL 86 HB -0.05 0.04 -0.09 -0.04 2.12 1.99 2kl1A1 VAL 86 HG13 0.19 -0.03 -0.02 -0.04 0.97 1.07 2kl1A1 VAL 86 HG23 0.03 0.00 -0.05 -0.04 0.95 0.88 2kl1A1 THR 87 H 0.02 0.14 0.07 -0.55 8.28 7.96 2kl1A1 THR 87 HA 0.02 0.22 0.55 -0.75 4.39 4.42 2kl1A1 THR 87 HB -0.01 0.06 0.18 -0.04 4.32 4.51 2kl1A1 THR 87 HG23 -0.05 0.01 -0.06 -0.04 1.22 1.08