============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kk7A10 MET 1 HA 0.00 -0.06 0.17 -0.75 4.52 3.87 2kk7A10 MET 1 HB2 0.00 0.02 0.04 -0.04 2.15 2.17 2kk7A10 MET 1 HB3 0.00 0.04 -0.10 -0.04 2.03 1.93 2kk7A10 MET 1 HG2 0.00 -0.06 0.04 -0.04 2.63 2.57 2kk7A10 MET 1 HG3 0.00 0.05 0.02 -0.04 2.56 2.58 2kk7A10 MET 1 HE3 0.00 0.02 -0.00 -0.04 2.10 2.07 2kk7A10 ALA 2 H 0.00 0.26 0.10 -0.55 8.40 8.22 2kk7A10 ALA 2 HA 0.00 0.08 0.40 -0.75 4.34 4.07 2kk7A10 ALA 2 HB3 0.00 0.02 0.09 -0.04 1.41 1.47 2kk7A10 VAL 3 H 0.00 -0.07 -0.19 -0.55 8.24 7.43 2kk7A10 VAL 3 HA 0.00 0.18 0.66 -0.75 4.13 4.22 2kk7A10 VAL 3 HB 0.00 -0.04 -0.01 -0.04 2.12 2.02 2kk7A10 VAL 3 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 2kk7A10 VAL 3 HG23 0.00 -0.01 -0.28 -0.04 0.95 0.62 2kk7A10 LYS 4 H 0.00 -0.02 0.09 -0.55 8.42 7.93 2kk7A10 LYS 4 HA 0.00 0.09 0.36 -0.75 4.32 4.02 2kk7A10 LYS 4 HB2 0.00 0.05 0.06 -0.04 1.87 1.94 2kk7A10 LYS 4 HB3 0.00 0.03 0.06 -0.04 1.79 1.84 2kk7A10 LYS 4 HG2 0.00 -0.11 0.11 -0.04 1.46 1.42 2kk7A10 LYS 4 HG3 0.00 0.03 0.06 -0.04 1.46 1.51 2kk7A10 LYS 4 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 2kk7A10 LYS 4 HD3 0.00 0.04 0.05 -0.04 1.68 1.73 2kk7A10 LYS 4 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 2kk7A10 LYS 4 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 2kk7A10 LEU 5 H 0.00 -0.10 -0.59 -0.55 8.37 7.13 2kk7A10 LEU 5 HA 0.00 0.07 0.30 -0.75 4.35 3.97 2kk7A10 LEU 5 HB2 0.00 0.27 -0.01 -0.04 1.64 1.86 2kk7A10 LEU 5 HB3 0.00 -0.31 0.02 -0.04 1.64 1.31 2kk7A10 LEU 5 HG 0.00 0.05 0.06 -0.04 1.64 1.71 2kk7A10 LEU 5 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 2kk7A10 LEU 5 HD23 0.00 -0.00 0.09 -0.04 0.89 0.94 2kk7A10 MET 6 H 0.00 0.10 0.16 -0.55 8.47 8.18 2kk7A10 MET 6 HA 0.00 0.19 0.42 -0.75 4.52 4.37 2kk7A10 MET 6 HB2 0.00 -0.13 0.15 -0.04 2.15 2.12 2kk7A10 MET 6 HB3 0.00 0.03 0.11 -0.04 2.03 2.12 2kk7A10 MET 6 HG2 0.00 0.05 0.11 -0.04 2.63 2.75 2kk7A10 MET 6 HG3 0.00 0.00 0.09 -0.04 2.56 2.61 2kk7A10 MET 6 HE3 0.00 -0.00 0.03 -0.04 2.10 2.08 2kk7A10 GLY 7 H 0.00 -0.02 -0.47 -0.55 8.43 7.40 2kk7A10 GLY 7 HA2 0.00 0.10 0.27 -0.51 4.01 3.87 2kk7A10 GLY 7 HA3 0.00 0.34 0.75 -0.51 4.01 4.58 2kk7A10 VAL 8 H 0.00 0.19 -0.43 -0.55 8.24 7.45 2kk7A10 VAL 8 HA 0.00 0.11 0.37 -0.75 4.13 3.85 2kk7A10 VAL 8 HB 0.00 -0.02 0.01 -0.04 2.12 2.07 2kk7A10 VAL 8 HG13 0.00 0.02 -0.01 -0.04 0.97 0.94 2kk7A10 VAL 8 HG23 0.00 0.04 -0.00 -0.04 0.95 0.94 2kk7A10 ASP 9 H 0.00 0.00 -0.46 -0.55 8.40 7.40 2kk7A10 ASP 9 HA 0.00 0.14 0.48 -0.75 4.63 4.49 2kk7A10 ASP 9 HB2 0.00 -0.06 0.02 -0.04 2.71 2.62 2kk7A10 ASP 9 HB3 0.00 0.10 -0.06 -0.04 2.70 2.70 2kk7A10 LYS 10 H 0.00 0.29 -0.28 -0.55 8.42 7.88 2kk7A10 LYS 10 HA 0.00 0.14 0.59 -0.75 4.32 4.29 2kk7A10 LYS 10 HB2 0.00 0.02 0.13 -0.04 1.87 1.98 2kk7A10 LYS 10 HB3 0.00 0.07 0.13 -0.04 1.79 1.95 2kk7A10 LYS 10 HG2 0.00 -0.04 0.10 -0.04 1.46 1.47 2kk7A10 LYS 10 HG3 0.00 0.13 0.09 -0.04 1.46 1.63 2kk7A10 LYS 10 HD2 0.00 -0.02 -0.18 -0.04 1.69 1.45 2kk7A10 LYS 10 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 2kk7A10 LYS 10 HE2 0.00 0.06 0.04 -0.04 2.99 3.05 2kk7A10 LYS 10 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2kk7A10 ILE 11 H 0.00 0.45 0.03 -0.55 8.25 8.18 2kk7A10 ILE 11 HA 0.00 0.08 0.52 -0.75 4.18 4.03 2kk7A10 ILE 11 HB 0.00 0.01 0.05 -0.04 1.89 1.91 2kk7A10 ILE 11 HG12 0.00 0.00 0.01 -0.04 1.49 1.46 2kk7A10 ILE 11 HG13 0.00 -0.05 0.18 -0.04 1.21 1.30 2kk7A10 ILE 11 HG23 0.00 0.04 0.03 -0.04 0.93 0.95 2kk7A10 ILE 11 HD13 0.00 0.02 -0.10 -0.04 0.88 0.77 2kk7A10 LYS 12 H 0.00 0.35 -0.25 -0.55 8.42 7.97 2kk7A10 LYS 12 HA 0.00 0.08 0.52 -0.75 4.32 4.17 2kk7A10 LYS 12 HB2 0.00 0.01 0.12 -0.04 1.87 1.96 2kk7A10 LYS 12 HB3 0.00 0.07 0.16 -0.04 1.79 1.98 2kk7A10 LYS 12 HG2 0.00 -0.04 0.06 -0.04 1.46 1.44 2kk7A10 LYS 12 HG3 0.00 -0.01 0.01 -0.04 1.46 1.43 2kk7A10 LYS 12 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.58 2kk7A10 LYS 12 HD3 0.00 0.05 -0.13 -0.04 1.68 1.56 2kk7A10 LYS 12 HE2 0.00 0.01 -0.15 -0.04 2.99 2.82 2kk7A10 LYS 12 HE3 0.00 -0.05 -0.16 -0.04 2.99 2.73 2kk7A10 SER 13 H 0.00 0.21 -0.46 -0.55 8.46 7.66 2kk7A10 SER 13 HA 0.00 0.09 0.68 -0.75 4.49 4.51 2kk7A10 SER 13 HB2 0.00 0.14 0.20 -0.04 3.95 4.24 2kk7A10 SER 13 HB3 0.00 -0.06 0.11 -0.04 3.93 3.94 2kk7A10 LYS 14 H 0.00 0.23 -0.36 -0.55 8.42 7.73 2kk7A10 LYS 14 HA 0.00 0.08 0.47 -0.75 4.32 4.11 2kk7A10 LYS 14 HB2 0.00 0.16 0.18 -0.04 1.87 2.16 2kk7A10 LYS 14 HB3 0.00 -0.01 0.30 -0.04 1.79 2.04 2kk7A10 LYS 14 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 2kk7A10 LYS 14 HG3 0.00 -0.02 -0.14 -0.04 1.46 1.26 2kk7A10 LYS 14 HD2 0.00 0.02 0.05 -0.04 1.69 1.72 2kk7A10 LYS 14 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2kk7A10 LYS 14 HE2 0.00 -0.01 -0.35 -0.04 2.99 2.59 2kk7A10 LYS 14 HE3 0.00 -0.07 -0.04 -0.04 2.99 2.84 2kk7A10 ILE 15 H 0.00 0.36 0.06 -0.55 8.25 8.12 2kk7A10 ILE 15 HA 0.00 0.04 0.38 -0.75 4.18 3.85 2kk7A10 ILE 15 HB 0.00 0.06 0.05 -0.04 1.89 1.96 2kk7A10 ILE 15 HG12 0.00 0.01 0.06 -0.04 1.49 1.52 2kk7A10 ILE 15 HG13 0.00 -0.07 0.10 -0.04 1.21 1.21 2kk7A10 ILE 15 HG23 0.00 -0.01 0.03 -0.04 0.93 0.91 2kk7A10 ILE 15 HD13 0.00 0.02 0.13 -0.04 0.88 0.99 2kk7A10 LEU 16 H 0.00 0.16 -0.62 -0.55 8.37 7.37 2kk7A10 LEU 16 HA 0.00 0.03 0.43 -0.75 4.35 4.06 2kk7A10 LEU 16 HB2 0.00 0.10 0.16 -0.04 1.64 1.86 2kk7A10 LEU 16 HB3 0.00 -0.03 0.20 -0.04 1.64 1.77 2kk7A10 LEU 16 HG 0.00 0.01 0.02 -0.04 1.64 1.63 2kk7A10 LEU 16 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.73 2kk7A10 LEU 16 HD23 0.00 -0.03 0.01 -0.04 0.89 0.83 2kk7A10 ASP 17 H 0.00 0.54 -0.10 -0.55 8.40 8.29 2kk7A10 ASP 17 HA 0.00 -0.01 0.44 -0.75 4.63 4.30 2kk7A10 ASP 17 HB2 0.00 0.19 0.25 -0.04 2.71 3.11 2kk7A10 ASP 17 HB3 0.00 -0.08 0.07 -0.04 2.70 2.65 2kk7A10 ASP 18 H 0.00 0.70 -0.19 -0.55 8.40 8.36 2kk7A10 ASP 18 HA 0.00 0.02 0.46 -0.75 4.63 4.35 2kk7A10 ASP 18 HB2 0.00 -0.03 0.05 -0.04 2.71 2.70 2kk7A10 ASP 18 HB3 0.00 0.10 0.12 -0.04 2.70 2.88 2kk7A10 ALA 19 H 0.00 0.67 -0.11 -0.55 8.40 8.41 2kk7A10 ALA 19 HA 0.00 -0.00 0.43 -0.75 4.34 4.01 2kk7A10 ALA 19 HB3 0.00 0.01 0.17 -0.04 1.41 1.55 2kk7A10 LYS 20 H 0.00 0.60 0.04 -0.55 8.42 8.50 2kk7A10 LYS 20 HA 0.00 0.00 0.36 -0.75 4.32 3.93 2kk7A10 LYS 20 HB2 0.00 -0.04 0.03 -0.04 1.87 1.82 2kk7A10 LYS 20 HB3 0.00 0.00 0.13 -0.04 1.79 1.88 2kk7A10 LYS 20 HG2 0.00 -0.04 -0.00 -0.04 1.46 1.37 2kk7A10 LYS 20 HG3 0.00 0.03 0.16 -0.04 1.46 1.61 2kk7A10 LYS 20 HD2 0.00 0.06 0.08 -0.04 1.69 1.79 2kk7A10 LYS 20 HD3 0.00 -0.02 -0.35 -0.04 1.68 1.28 2kk7A10 LYS 20 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.91 2kk7A10 LYS 20 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2kk7A10 ALA 21 H 0.00 0.41 -0.50 -0.55 8.40 7.77 2kk7A10 ALA 21 HA 0.00 0.01 0.48 -0.75 4.34 4.07 2kk7A10 ALA 21 HB3 0.00 0.02 0.16 -0.04 1.41 1.55 2kk7A10 GLU 22 H 0.00 0.83 0.09 -0.55 8.60 8.97 2kk7A10 GLU 22 HA 0.00 -0.02 0.47 -0.75 4.29 3.99 2kk7A10 GLU 22 HB2 0.00 0.16 0.24 -0.04 2.09 2.45 2kk7A10 GLU 22 HB3 0.00 -0.06 0.05 -0.04 1.99 1.93 2kk7A10 GLU 22 HG2 0.00 -0.07 0.08 -0.04 2.34 2.31 2kk7A10 GLU 22 HG3 0.00 0.13 0.09 -0.04 2.34 2.51 2kk7A10 ALA 23 H 0.00 0.65 -0.27 -0.55 8.40 8.23 2kk7A10 ALA 23 HA 0.00 0.04 0.58 -0.75 4.34 4.22 2kk7A10 ALA 23 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 2kk7A10 ASN 24 H 0.00 0.36 -0.32 -0.55 8.53 8.02 2kk7A10 ASN 24 HA 0.00 0.08 0.74 -0.75 4.76 4.83 2kk7A10 ASN 24 HB2 0.00 0.19 0.31 -0.04 2.88 3.34 2kk7A10 ASN 24 HB3 0.00 -0.08 0.06 -0.04 2.79 2.73 2kk7A10 ASN 24 HD21 0.00 0.04 -0.11 -0.04 7.03 6.91 2kk7A10 ASN 24 HD22 0.00 -0.08 -0.01 -0.04 7.74 7.62 2kk7A10 LYS 25 H 0.00 0.48 -0.03 -0.55 8.42 8.32 2kk7A10 LYS 25 HA 0.00 0.09 0.76 -0.75 4.32 4.41 2kk7A10 LYS 25 HB2 0.00 -0.05 0.10 -0.04 1.87 1.88 2kk7A10 LYS 25 HB3 0.00 0.04 0.10 -0.04 1.79 1.89 2kk7A10 LYS 25 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.37 2kk7A10 LYS 25 HG3 0.00 0.08 0.29 -0.04 1.46 1.79 2kk7A10 LYS 25 HD2 0.00 0.14 0.01 -0.04 1.69 1.80 2kk7A10 LYS 25 HD3 0.00 -0.10 -0.40 -0.04 1.68 1.15 2kk7A10 LYS 25 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.92 2kk7A10 LYS 25 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 2kk7A10 ILE 26 H 0.00 0.33 -0.17 -0.55 8.25 7.86 2kk7A10 ILE 26 HA 0.00 0.08 0.54 -0.75 4.18 4.05 2kk7A10 ILE 26 HB 0.00 0.26 0.21 -0.04 1.89 2.32 2kk7A10 ILE 26 HG12 0.00 0.01 0.02 -0.04 1.49 1.48 2kk7A10 ILE 26 HG13 0.00 -0.05 0.06 -0.04 1.21 1.18 2kk7A10 ILE 26 HG23 0.00 -0.02 -0.03 -0.04 0.93 0.84 2kk7A10 ILE 26 HD13 0.00 -0.01 0.03 -0.04 0.88 0.87 2kk7A10 ILE 27 H 0.00 0.19 -0.42 -0.55 8.25 7.47 2kk7A10 ILE 27 HA 0.00 0.11 0.60 -0.75 4.18 4.14 2kk7A10 ILE 27 HB 0.00 -0.03 0.06 -0.04 1.89 1.88 2kk7A10 ILE 27 HG12 0.00 0.24 0.26 -0.04 1.49 1.95 2kk7A10 ILE 27 HG13 0.00 -0.13 -0.01 -0.04 1.21 1.03 2kk7A10 ILE 27 HG23 0.00 -0.01 0.06 -0.04 0.93 0.94 2kk7A10 ILE 27 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 2kk7A10 SER 28 H 0.00 0.18 -0.32 -0.55 8.46 7.77 2kk7A10 SER 28 HA 0.00 0.13 0.62 -0.75 4.49 4.49 2kk7A10 SER 28 HB2 0.00 0.19 0.17 -0.04 3.95 4.27 2kk7A10 SER 28 HB3 0.00 0.00 0.15 -0.04 3.93 4.05 2kk7A10 GLU 29 H 0.00 0.49 0.04 -0.55 8.60 8.59 2kk7A10 GLU 29 HA 0.00 0.01 0.39 -0.75 4.29 3.93 2kk7A10 GLU 29 HB2 0.00 0.16 0.17 -0.04 2.09 2.38 2kk7A10 GLU 29 HB3 0.00 -0.04 0.09 -0.04 1.99 2.00 2kk7A10 GLU 29 HG2 0.00 -0.09 0.16 -0.04 2.34 2.37 2kk7A10 GLU 29 HG3 0.00 0.02 0.10 -0.04 2.34 2.42 2kk7A10 ALA 30 H 0.00 0.09 -0.92 -0.55 8.40 7.02 2kk7A10 ALA 30 HA 0.00 0.10 0.57 -0.75 4.34 4.26 2kk7A10 ALA 30 HB3 0.00 0.03 0.10 -0.04 1.41 1.49 2kk7A10 GLU 31 H 0.00 0.43 -0.00 -0.55 8.60 8.48 2kk7A10 GLU 31 HA 0.00 -0.02 0.39 -0.75 4.29 3.90 2kk7A10 GLU 31 HB2 0.00 -0.05 0.14 -0.04 2.09 2.14 2kk7A10 GLU 31 HB3 0.00 0.09 0.23 -0.04 1.99 2.27 2kk7A10 GLU 31 HG2 0.00 0.07 0.24 -0.04 2.34 2.61 2kk7A10 GLU 31 HG3 0.00 -0.05 -0.17 -0.04 2.34 2.08 2kk7A10 ALA 32 H 0.00 0.47 -0.59 -0.55 8.40 7.73 2kk7A10 ALA 32 HA 0.00 0.04 0.41 -0.75 4.34 4.04 2kk7A10 ALA 32 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 2kk7A10 GLU 33 H 0.00 0.40 -0.01 -0.55 8.60 8.44 2kk7A10 GLU 33 HA 0.00 0.02 0.42 -0.75 4.29 3.98 2kk7A10 GLU 33 HB2 0.00 -0.05 0.13 -0.04 2.09 2.13 2kk7A10 GLU 33 HB3 0.00 0.03 0.19 -0.04 1.99 2.18 2kk7A10 GLU 33 HG2 0.00 0.19 0.27 -0.04 2.34 2.76 2kk7A10 GLU 33 HG3 0.00 -0.08 -0.14 -0.04 2.34 2.08 2kk7A10 LYS 34 H 0.00 0.61 -0.41 -0.55 8.42 8.06 2kk7A10 LYS 34 HA 0.00 0.04 0.52 -0.75 4.32 4.12 2kk7A10 LYS 34 HB2 0.00 0.07 -0.00 -0.04 1.87 1.90 2kk7A10 LYS 34 HB3 0.00 -0.03 0.09 -0.04 1.79 1.82 2kk7A10 LYS 34 HG2 0.00 0.00 -0.10 -0.04 1.46 1.32 2kk7A10 LYS 34 HG3 0.00 -0.07 -0.02 -0.04 1.46 1.33 2kk7A10 LYS 34 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 2kk7A10 LYS 34 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 2kk7A10 LYS 34 HE2 0.00 -0.01 -0.10 -0.04 2.99 2.84 2kk7A10 LYS 34 HE3 0.00 -0.00 -0.07 -0.04 2.99 2.88 2kk7A10 ALA 35 H 0.00 0.73 0.05 -0.55 8.40 8.63 2kk7A10 ALA 35 HA 0.00 -0.02 0.41 -0.75 4.34 3.98 2kk7A10 ALA 35 HB3 0.00 0.01 0.18 -0.04 1.41 1.56 2kk7A10 LYS 36 H 0.00 0.25 -0.78 -0.55 8.42 7.33 2kk7A10 LYS 36 HA 0.00 0.09 0.63 -0.75 4.32 4.29 2kk7A10 LYS 36 HB2 0.00 0.21 0.09 -0.04 1.87 2.12 2kk7A10 LYS 36 HB3 0.00 0.06 0.11 -0.04 1.79 1.92 2kk7A10 LYS 36 HG2 0.00 -0.04 -0.07 -0.04 1.46 1.31 2kk7A10 LYS 36 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 2kk7A10 LYS 36 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2kk7A10 LYS 36 HD3 0.00 0.03 -0.05 -0.04 1.68 1.62 2kk7A10 LYS 36 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2kk7A10 LYS 36 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2kk7A10 ILE 37 H 0.00 0.56 0.06 -0.55 8.25 8.32 2kk7A10 ILE 37 HA 0.00 0.02 0.60 -0.75 4.18 4.05 2kk7A10 ILE 37 HB 0.00 -0.06 0.12 -0.04 1.89 1.91 2kk7A10 ILE 37 HG12 0.00 0.21 0.43 -0.04 1.49 2.09 2kk7A10 ILE 37 HG13 0.00 -0.02 -0.10 -0.04 1.21 1.05 2kk7A10 ILE 37 HG23 0.00 0.00 0.11 -0.04 0.93 1.00 2kk7A10 ILE 37 HD13 0.00 -0.02 0.00 -0.04 0.88 0.82 2kk7A10 LEU 38 H 0.00 0.74 -0.03 -0.55 8.37 8.53 2kk7A10 LEU 38 HA 0.00 0.03 0.45 -0.75 4.35 4.08 2kk7A10 LEU 38 HB2 0.00 0.14 0.11 -0.04 1.64 1.85 2kk7A10 LEU 38 HB3 0.00 -0.01 -0.05 -0.04 1.64 1.54 2kk7A10 LEU 38 HG 0.00 -0.02 0.02 -0.04 1.64 1.60 2kk7A10 LEU 38 HD13 0.00 0.04 0.02 -0.04 0.93 0.94 2kk7A10 LEU 38 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.68 2kk7A10 GLU 39 H 0.00 0.26 -0.42 -0.55 8.60 7.89 2kk7A10 GLU 39 HA 0.00 0.12 0.65 -0.75 4.29 4.31 2kk7A10 GLU 39 HB2 0.00 -0.04 0.08 -0.04 2.09 2.08 2kk7A10 GLU 39 HB3 0.00 0.06 0.10 -0.04 1.99 2.11 2kk7A10 GLU 39 HG2 0.00 0.03 0.12 -0.04 2.34 2.44 2kk7A10 GLU 39 HG3 0.00 0.09 0.18 -0.04 2.34 2.57 2kk7A10 LYS 40 H 0.00 0.35 -0.16 -0.55 8.42 8.06 2kk7A10 LYS 40 HA 0.00 0.07 0.57 -0.75 4.32 4.20 2kk7A10 LYS 40 HB2 0.00 0.07 0.17 -0.04 1.87 2.07 2kk7A10 LYS 40 HB3 0.00 -0.03 0.27 -0.04 1.79 1.99 2kk7A10 LYS 40 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.33 2kk7A10 LYS 40 HG3 0.00 -0.07 0.02 -0.04 1.46 1.37 2kk7A10 LYS 40 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 2kk7A10 LYS 40 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 2kk7A10 LYS 40 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 2kk7A10 LYS 40 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2kk7A10 ALA 41 H 0.00 0.64 0.03 -0.55 8.40 8.52 2kk7A10 ALA 41 HA 0.00 0.04 0.48 -0.75 4.34 4.10 2kk7A10 ALA 41 HB3 0.00 -0.00 0.13 -0.04 1.41 1.50 2kk7A10 LYS 42 H 0.00 0.33 -0.17 -0.55 8.42 8.02 2kk7A10 LYS 42 HA 0.00 0.01 0.35 -0.75 4.32 3.92 2kk7A10 LYS 42 HB2 0.00 0.01 0.19 -0.04 1.87 2.03 2kk7A10 LYS 42 HB3 0.00 0.11 0.16 -0.04 1.79 2.02 2kk7A10 LYS 42 HG2 0.00 -0.04 0.09 -0.04 1.46 1.47 2kk7A10 LYS 42 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 2kk7A10 LYS 42 HD2 0.00 0.05 -0.21 -0.04 1.69 1.48 2kk7A10 LYS 42 HD3 0.00 -0.04 -0.06 -0.04 1.68 1.54 2kk7A10 LYS 42 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 2kk7A10 LYS 42 HE3 0.00 0.08 0.01 -0.04 2.99 3.04 2kk7A10 GLU 43 H 0.00 0.15 -0.86 -0.55 8.60 7.34 2kk7A10 GLU 43 HA 0.00 0.09 0.62 -0.75 4.29 4.25 2kk7A10 GLU 43 HB2 0.00 0.16 0.26 -0.04 2.09 2.47 2kk7A10 GLU 43 HB3 0.00 -0.07 0.02 -0.04 1.99 1.90 2kk7A10 GLU 43 HG2 0.00 -0.07 0.02 -0.04 2.34 2.25 2kk7A10 GLU 43 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 2kk7A10 GLU 44 H 0.00 0.69 0.16 -0.55 8.60 8.91 2kk7A10 GLU 44 HA 0.00 -0.05 0.40 -0.75 4.29 3.88 2kk7A10 GLU 44 HB2 0.00 -0.07 0.11 -0.04 2.09 2.09 2kk7A10 GLU 44 HB3 0.00 0.06 0.22 -0.04 1.99 2.23 2kk7A10 GLU 44 HG2 0.00 0.08 0.30 -0.04 2.34 2.67 2kk7A10 GLU 44 HG3 0.00 -0.02 -0.16 -0.04 2.34 2.11 2kk7A10 ALA 45 H 0.00 0.61 -0.41 -0.55 8.40 8.05 2kk7A10 ALA 45 HA 0.00 0.02 0.44 -0.75 4.34 4.05 2kk7A10 ALA 45 HB3 0.00 -0.03 0.03 -0.04 1.41 1.37 2kk7A10 GLU 46 H 0.00 0.32 -0.09 -0.55 8.60 8.29 2kk7A10 GLU 46 HA 0.00 -0.01 0.36 -0.75 4.29 3.89 2kk7A10 GLU 46 HB2 0.00 -0.08 0.10 -0.04 2.09 2.07 2kk7A10 GLU 46 HB3 0.00 0.02 0.20 -0.04 1.99 2.17 2kk7A10 GLU 46 HG2 0.00 0.18 0.38 -0.04 2.34 2.86 2kk7A10 GLU 46 HG3 0.00 0.01 -0.14 -0.04 2.34 2.17 2kk7A10 LYS 47 H 0.00 0.51 -0.43 -0.55 8.42 7.94 2kk7A10 LYS 47 HA 0.00 0.03 0.49 -0.75 4.32 4.08 2kk7A10 LYS 47 HB2 0.00 0.07 0.08 -0.04 1.87 1.99 2kk7A10 LYS 47 HB3 0.00 -0.16 -0.03 -0.04 1.79 1.57 2kk7A10 LYS 47 HG2 0.00 -0.05 -0.02 -0.04 1.46 1.35 2kk7A10 LYS 47 HG3 0.00 0.02 -0.05 -0.04 1.46 1.39 2kk7A10 LYS 47 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.54 2kk7A10 LYS 47 HD3 0.00 -0.02 -0.31 -0.04 1.68 1.31 2kk7A10 LYS 47 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2kk7A10 LYS 47 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 2kk7A10 ARG 48 H 0.00 0.59 0.03 -0.55 8.46 8.53 2kk7A10 ARG 48 HA 0.00 -0.04 0.38 -0.75 4.34 3.92 2kk7A10 ARG 48 HB2 0.00 0.06 -0.47 -0.04 1.90 1.45 2kk7A10 ARG 48 HB3 0.00 0.08 0.22 -0.04 1.80 2.05 2kk7A10 ARG 48 HG2 0.00 -0.06 0.07 -0.04 1.67 1.64 2kk7A10 ARG 48 HG3 0.00 -0.07 0.11 -0.04 1.67 1.67 2kk7A10 ARG 48 HD2 0.00 0.05 0.05 -0.04 3.22 3.29 2kk7A10 ARG 48 HD3 0.00 0.04 -0.04 -0.04 3.22 3.18 2kk7A10 LYS 49 H 0.00 -0.08 -0.33 -0.55 8.42 7.46 2kk7A10 LYS 49 HA 0.00 -0.10 0.24 -0.75 4.32 3.71 2kk7A10 LYS 49 HB2 0.00 -0.02 -0.34 -0.04 1.87 1.48 2kk7A10 LYS 49 HB3 0.00 0.13 0.08 -0.04 1.79 1.96 2kk7A10 LYS 49 HG2 0.00 -0.15 0.11 -0.04 1.46 1.38 2kk7A10 LYS 49 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 2kk7A10 LYS 49 HD2 0.00 0.11 -0.04 -0.04 1.69 1.72 2kk7A10 LYS 49 HD3 0.00 -0.06 0.01 -0.04 1.68 1.59 2kk7A10 LYS 49 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 2kk7A10 LYS 49 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2kk7A10 ALA 50 H 0.00 -0.04 0.12 -0.55 8.40 7.93 2kk7A10 ALA 50 HA 0.00 0.12 0.37 -0.75 4.34 4.08 2kk7A10 ALA 50 HB3 0.00 -0.05 0.14 -0.04 1.41 1.46 2kk7A10 GLU 51 H 0.00 0.05 0.15 -0.55 8.60 8.26 2kk7A10 GLU 51 HA 0.00 0.17 0.39 -0.75 4.29 4.10 2kk7A10 GLU 51 HB2 0.00 0.03 0.05 -0.04 2.09 2.12 2kk7A10 GLU 51 HB3 0.00 0.02 0.14 -0.04 1.99 2.10 2kk7A10 GLU 51 HG2 0.00 -0.02 0.11 -0.04 2.34 2.39 2kk7A10 GLU 51 HG3 0.00 -0.12 0.02 -0.04 2.34 2.19 2kk7A10 ILE 52 H 0.00 -0.11 -0.45 -0.55 8.25 7.13 2kk7A10 ILE 52 HA 0.00 0.30 0.68 -0.75 4.18 4.40 2kk7A10 ILE 52 HB 0.00 -0.05 -0.00 -0.04 1.89 1.80 2kk7A10 ILE 52 HG12 0.00 -0.12 -0.37 -0.04 1.49 0.96 2kk7A10 ILE 52 HG13 0.00 -0.02 -0.08 -0.04 1.21 1.07 2kk7A10 ILE 52 HG23 0.00 0.01 0.02 -0.04 0.93 0.91 2kk7A10 ILE 52 HD13 0.00 0.04 -0.07 -0.04 0.88 0.80