============================================================================= 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 ============================================================================= 2kk7A5 MET 1 HA 0.00 -0.07 0.20 -0.75 4.52 3.90 2kk7A5 MET 1 HB2 0.00 -0.22 0.08 -0.04 2.15 1.97 2kk7A5 MET 1 HB3 0.00 0.07 0.06 -0.04 2.03 2.12 2kk7A5 MET 1 HG2 0.00 0.06 -0.01 -0.04 2.63 2.64 2kk7A5 MET 1 HG3 0.00 -0.05 -0.26 -0.04 2.56 2.22 2kk7A5 MET 1 HE3 0.00 0.02 0.00 -0.04 2.10 2.08 2kk7A5 ALA 2 H 0.00 -0.17 0.14 -0.55 8.40 7.82 2kk7A5 ALA 2 HA 0.00 0.11 0.46 -0.75 4.34 4.16 2kk7A5 ALA 2 HB3 0.00 0.04 -0.04 -0.04 1.41 1.37 2kk7A5 VAL 3 H 0.00 0.05 0.17 -0.55 8.24 7.91 2kk7A5 VAL 3 HA 0.00 0.31 0.53 -0.75 4.13 4.22 2kk7A5 VAL 3 HB 0.00 -0.03 0.05 -0.04 2.12 2.09 2kk7A5 VAL 3 HG13 0.00 0.02 0.01 -0.04 0.97 0.96 2kk7A5 VAL 3 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 2kk7A5 LYS 4 H 0.00 -0.12 -0.07 -0.55 8.42 7.67 2kk7A5 LYS 4 HA 0.00 0.10 0.30 -0.75 4.32 3.96 2kk7A5 LYS 4 HB2 0.00 -0.10 0.11 -0.04 1.87 1.84 2kk7A5 LYS 4 HB3 0.00 0.04 -0.01 -0.04 1.79 1.78 2kk7A5 LYS 4 HG2 0.00 0.04 -0.02 -0.04 1.46 1.45 2kk7A5 LYS 4 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 2kk7A5 LYS 4 HD2 0.00 0.00 0.03 -0.04 1.69 1.69 2kk7A5 LYS 4 HD3 0.00 0.05 0.01 -0.04 1.68 1.70 2kk7A5 LYS 4 HE2 0.00 -0.14 0.02 -0.04 2.99 2.83 2kk7A5 LYS 4 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 2kk7A5 LEU 5 H 0.00 0.02 -0.23 -0.55 8.37 7.61 2kk7A5 LEU 5 HA 0.00 0.08 0.38 -0.75 4.35 4.06 2kk7A5 LEU 5 HB2 0.00 -0.01 0.06 -0.04 1.64 1.65 2kk7A5 LEU 5 HB3 0.00 0.04 0.02 -0.04 1.64 1.65 2kk7A5 LEU 5 HG 0.00 0.01 0.01 -0.04 1.64 1.62 2kk7A5 LEU 5 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 2kk7A5 LEU 5 HD23 0.00 0.02 -0.01 -0.04 0.89 0.85 2kk7A5 MET 6 H 0.00 0.18 -0.09 -0.55 8.47 8.02 2kk7A5 MET 6 HA 0.00 -0.03 0.47 -0.75 4.52 4.20 2kk7A5 MET 6 HB2 0.00 0.22 0.24 -0.04 2.15 2.57 2kk7A5 MET 6 HB3 0.00 -0.06 0.09 -0.04 2.03 2.02 2kk7A5 MET 6 HG2 0.00 -0.03 0.00 -0.04 2.63 2.57 2kk7A5 MET 6 HG3 0.00 0.01 0.07 -0.04 2.56 2.59 2kk7A5 MET 6 HE3 0.00 0.01 0.03 -0.04 2.10 2.10 2kk7A5 GLY 7 H 0.00 0.35 0.34 -0.55 8.43 8.58 2kk7A5 GLY 7 HA2 0.00 0.23 1.00 -0.51 4.01 4.73 2kk7A5 GLY 7 HA3 0.00 0.17 0.37 -0.51 4.01 4.04 2kk7A5 VAL 8 H 0.00 0.29 0.25 -0.55 8.24 8.22 2kk7A5 VAL 8 HA 0.00 0.08 0.44 -0.75 4.13 3.90 2kk7A5 VAL 8 HB 0.00 0.07 0.19 -0.04 2.12 2.34 2kk7A5 VAL 8 HG13 0.00 -0.03 0.06 -0.04 0.97 0.96 2kk7A5 VAL 8 HG23 0.00 0.01 0.04 -0.04 0.95 0.95 2kk7A5 ASP 9 H 0.00 0.08 -0.33 -0.55 8.40 7.61 2kk7A5 ASP 9 HA 0.00 0.11 0.39 -0.75 4.63 4.38 2kk7A5 ASP 9 HB2 0.00 -0.05 -0.02 -0.04 2.71 2.60 2kk7A5 ASP 9 HB3 0.00 0.07 -0.07 -0.04 2.70 2.66 2kk7A5 LYS 10 H 0.00 0.30 -0.48 -0.55 8.42 7.68 2kk7A5 LYS 10 HA 0.00 0.10 0.52 -0.75 4.32 4.19 2kk7A5 LYS 10 HB2 0.00 0.17 0.22 -0.04 1.87 2.21 2kk7A5 LYS 10 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 2kk7A5 LYS 10 HG2 0.00 -0.13 -0.12 -0.04 1.46 1.17 2kk7A5 LYS 10 HG3 0.00 0.15 0.12 -0.04 1.46 1.69 2kk7A5 LYS 10 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2kk7A5 LYS 10 HD3 0.00 -0.05 -0.06 -0.04 1.68 1.53 2kk7A5 LYS 10 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2kk7A5 LYS 10 HE3 0.00 0.04 0.01 -0.04 2.99 3.01 2kk7A5 ILE 11 H 0.00 0.51 0.07 -0.55 8.25 8.28 2kk7A5 ILE 11 HA 0.00 0.05 0.49 -0.75 4.18 3.97 2kk7A5 ILE 11 HB 0.00 0.00 0.06 -0.04 1.89 1.91 2kk7A5 ILE 11 HG12 0.00 -0.01 0.03 -0.04 1.49 1.46 2kk7A5 ILE 11 HG13 0.00 0.01 0.24 -0.04 1.21 1.42 2kk7A5 ILE 11 HG23 0.00 0.03 0.04 -0.04 0.93 0.96 2kk7A5 ILE 11 HD13 0.00 0.02 -0.07 -0.04 0.88 0.80 2kk7A5 LYS 12 H 0.00 0.52 -0.19 -0.55 8.42 8.19 2kk7A5 LYS 12 HA 0.00 0.05 0.50 -0.75 4.32 4.11 2kk7A5 LYS 12 HB2 0.00 -0.02 0.12 -0.04 1.87 1.93 2kk7A5 LYS 12 HB3 0.00 0.07 0.13 -0.04 1.79 1.96 2kk7A5 LYS 12 HG2 0.00 -0.05 0.10 -0.04 1.46 1.47 2kk7A5 LYS 12 HG3 0.00 -0.01 0.00 -0.04 1.46 1.41 2kk7A5 LYS 12 HD2 0.00 0.09 -0.41 -0.04 1.69 1.33 2kk7A5 LYS 12 HD3 0.00 -0.03 -0.12 -0.04 1.68 1.49 2kk7A5 LYS 12 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 2kk7A5 LYS 12 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 2kk7A5 SER 13 H 0.00 0.22 -0.55 -0.55 8.46 7.58 2kk7A5 SER 13 HA 0.00 0.08 0.69 -0.75 4.49 4.50 2kk7A5 SER 13 HB2 0.00 -0.08 0.11 -0.04 3.95 3.94 2kk7A5 SER 13 HB3 0.00 0.10 0.15 -0.04 3.93 4.14 2kk7A5 LYS 14 H 0.00 0.39 -0.16 -0.55 8.42 8.10 2kk7A5 LYS 14 HA 0.00 0.06 0.45 -0.75 4.32 4.07 2kk7A5 LYS 14 HB2 0.00 0.26 0.23 -0.04 1.87 2.31 2kk7A5 LYS 14 HB3 0.00 -0.07 0.21 -0.04 1.79 1.89 2kk7A5 LYS 14 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 2kk7A5 LYS 14 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 2kk7A5 LYS 14 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.55 2kk7A5 LYS 14 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 2kk7A5 LYS 14 HE2 0.00 0.00 -0.10 -0.04 2.99 2.85 2kk7A5 LYS 14 HE3 0.00 -0.07 -0.51 -0.04 2.99 2.37 2kk7A5 ILE 15 H 0.00 0.40 0.03 -0.55 8.25 8.13 2kk7A5 ILE 15 HA 0.00 0.04 0.41 -0.75 4.18 3.88 2kk7A5 ILE 15 HB 0.00 0.06 0.06 -0.04 1.89 1.97 2kk7A5 ILE 15 HG12 0.00 0.01 0.06 -0.04 1.49 1.51 2kk7A5 ILE 15 HG13 0.00 -0.08 0.10 -0.04 1.21 1.19 2kk7A5 ILE 15 HG23 0.00 -0.00 -0.01 -0.04 0.93 0.88 2kk7A5 ILE 15 HD13 0.00 0.01 0.11 -0.04 0.88 0.96 2kk7A5 LEU 16 H 0.00 0.21 -0.46 -0.55 8.37 7.57 2kk7A5 LEU 16 HA 0.00 0.03 0.39 -0.75 4.35 4.02 2kk7A5 LEU 16 HB2 0.00 0.18 0.20 -0.04 1.64 1.98 2kk7A5 LEU 16 HB3 0.00 -0.03 0.21 -0.04 1.64 1.78 2kk7A5 LEU 16 HG 0.00 -0.02 -0.15 -0.04 1.64 1.43 2kk7A5 LEU 16 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 2kk7A5 LEU 16 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2kk7A5 ASP 17 H 0.00 0.64 -0.09 -0.55 8.40 8.40 2kk7A5 ASP 17 HA 0.00 -0.00 0.46 -0.75 4.63 4.34 2kk7A5 ASP 17 HB2 0.00 0.03 0.21 -0.04 2.71 2.90 2kk7A5 ASP 17 HB3 0.00 0.08 0.16 -0.04 2.70 2.90 2kk7A5 ASP 18 H 0.00 0.70 -0.17 -0.55 8.40 8.38 2kk7A5 ASP 18 HA 0.00 0.00 0.46 -0.75 4.63 4.34 2kk7A5 ASP 18 HB2 0.00 0.10 0.12 -0.04 2.71 2.89 2kk7A5 ASP 18 HB3 0.00 -0.02 0.19 -0.04 2.70 2.83 2kk7A5 ALA 19 H 0.00 0.80 0.04 -0.55 8.40 8.69 2kk7A5 ALA 19 HA 0.00 -0.01 0.44 -0.75 4.34 4.02 2kk7A5 ALA 19 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 2kk7A5 LYS 20 H 0.00 0.52 -0.30 -0.55 8.42 8.09 2kk7A5 LYS 20 HA 0.00 0.02 0.46 -0.75 4.32 4.05 2kk7A5 LYS 20 HB2 0.00 0.12 0.24 -0.04 1.87 2.19 2kk7A5 LYS 20 HB3 0.00 -0.06 -0.00 -0.04 1.79 1.68 2kk7A5 LYS 20 HG2 0.00 -0.07 0.04 -0.04 1.46 1.39 2kk7A5 LYS 20 HG3 0.00 0.03 0.08 -0.04 1.46 1.52 2kk7A5 LYS 20 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.56 2kk7A5 LYS 20 HD3 0.00 0.00 -0.25 -0.04 1.68 1.40 2kk7A5 LYS 20 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2kk7A5 LYS 20 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2kk7A5 ALA 21 H 0.00 0.70 -0.08 -0.55 8.40 8.47 2kk7A5 ALA 21 HA 0.00 0.01 0.49 -0.75 4.34 4.09 2kk7A5 ALA 21 HB3 0.00 0.03 0.16 -0.04 1.41 1.55 2kk7A5 GLU 22 H 0.00 0.70 -0.04 -0.55 8.60 8.72 2kk7A5 GLU 22 HA 0.00 0.02 0.43 -0.75 4.29 3.98 2kk7A5 GLU 22 HB2 0.00 0.11 0.17 -0.04 2.09 2.33 2kk7A5 GLU 22 HB3 0.00 -0.04 0.02 -0.04 1.99 1.93 2kk7A5 GLU 22 HG2 0.00 -0.06 0.06 -0.04 2.34 2.30 2kk7A5 GLU 22 HG3 0.00 0.17 0.07 -0.04 2.34 2.55 2kk7A5 ALA 23 H 0.00 0.47 -0.34 -0.55 8.40 7.98 2kk7A5 ALA 23 HA 0.00 0.04 0.59 -0.75 4.34 4.22 2kk7A5 ALA 23 HB3 0.00 0.04 0.12 -0.04 1.41 1.54 2kk7A5 ASN 24 H 0.00 0.34 -0.34 -0.55 8.53 7.99 2kk7A5 ASN 24 HA 0.00 0.07 0.67 -0.75 4.76 4.74 2kk7A5 ASN 24 HB2 0.00 0.15 0.29 -0.04 2.88 3.28 2kk7A5 ASN 24 HB3 0.00 -0.07 0.05 -0.04 2.79 2.73 2kk7A5 ASN 24 HD21 0.00 -0.01 -0.13 -0.04 7.03 6.85 2kk7A5 ASN 24 HD22 0.00 -0.06 -0.02 -0.04 7.74 7.62 2kk7A5 LYS 25 H 0.00 0.48 -0.11 -0.55 8.42 8.23 2kk7A5 LYS 25 HA 0.00 0.09 0.73 -0.75 4.32 4.39 2kk7A5 LYS 25 HB2 0.00 0.24 0.16 -0.04 1.87 2.23 2kk7A5 LYS 25 HB3 0.00 0.01 0.00 -0.04 1.79 1.76 2kk7A5 LYS 25 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 2kk7A5 LYS 25 HG3 0.00 -0.06 0.11 -0.04 1.46 1.47 2kk7A5 LYS 25 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 2kk7A5 LYS 25 HD3 0.00 0.04 -0.04 -0.04 1.68 1.64 2kk7A5 LYS 25 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 2kk7A5 LYS 25 HE3 0.00 -0.02 0.01 -0.04 2.99 2.95 2kk7A5 ILE 26 H 0.00 0.25 -0.27 -0.55 8.25 7.68 2kk7A5 ILE 26 HA 0.00 0.11 0.64 -0.75 4.18 4.17 2kk7A5 ILE 26 HB 0.00 0.22 0.18 -0.04 1.89 2.25 2kk7A5 ILE 26 HG12 0.00 0.01 0.02 -0.04 1.49 1.48 2kk7A5 ILE 26 HG13 0.00 -0.05 0.05 -0.04 1.21 1.17 2kk7A5 ILE 26 HG23 0.00 0.01 -0.00 -0.04 0.93 0.90 2kk7A5 ILE 26 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 2kk7A5 ILE 27 H 0.00 0.24 -0.28 -0.55 8.25 7.66 2kk7A5 ILE 27 HA 0.00 0.09 0.56 -0.75 4.18 4.08 2kk7A5 ILE 27 HB 0.00 -0.04 0.07 -0.04 1.89 1.89 2kk7A5 ILE 27 HG12 0.00 0.18 0.27 -0.04 1.49 1.90 2kk7A5 ILE 27 HG13 0.00 -0.13 0.04 -0.04 1.21 1.08 2kk7A5 ILE 27 HG23 0.00 -0.01 0.09 -0.04 0.93 0.97 2kk7A5 ILE 27 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 2kk7A5 SER 28 H 0.00 0.19 -0.33 -0.55 8.46 7.77 2kk7A5 SER 28 HA 0.00 0.13 0.60 -0.75 4.49 4.47 2kk7A5 SER 28 HB2 0.00 0.09 0.19 -0.04 3.95 4.19 2kk7A5 SER 28 HB3 0.00 -0.00 -0.02 -0.04 3.93 3.87 2kk7A5 GLU 29 H 0.00 0.39 -0.07 -0.55 8.60 8.37 2kk7A5 GLU 29 HA 0.00 0.02 0.38 -0.75 4.29 3.94 2kk7A5 GLU 29 HB2 0.00 0.24 0.25 -0.04 2.09 2.54 2kk7A5 GLU 29 HB3 0.00 0.03 0.04 -0.04 1.99 2.01 2kk7A5 GLU 29 HG2 0.00 -0.06 0.15 -0.04 2.34 2.39 2kk7A5 GLU 29 HG3 0.00 0.01 0.08 -0.04 2.34 2.39 2kk7A5 ALA 30 H 0.00 0.10 -0.91 -0.55 8.40 7.04 2kk7A5 ALA 30 HA 0.00 0.09 0.60 -0.75 4.34 4.27 2kk7A5 ALA 30 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2kk7A5 GLU 31 H 0.00 0.43 0.02 -0.55 8.60 8.51 2kk7A5 GLU 31 HA 0.00 -0.02 0.37 -0.75 4.29 3.89 2kk7A5 GLU 31 HB2 0.00 0.07 0.15 -0.04 2.09 2.27 2kk7A5 GLU 31 HB3 0.00 -0.04 0.12 -0.04 1.99 2.02 2kk7A5 GLU 31 HG2 0.00 -0.10 0.20 -0.04 2.34 2.39 2kk7A5 GLU 31 HG3 0.00 0.13 0.18 -0.04 2.34 2.61 2kk7A5 ALA 32 H 0.00 0.43 -0.60 -0.55 8.40 7.69 2kk7A5 ALA 32 HA 0.00 0.06 0.43 -0.75 4.34 4.07 2kk7A5 ALA 32 HB3 0.00 -0.00 0.04 -0.04 1.41 1.40 2kk7A5 GLU 33 H 0.00 0.36 -0.02 -0.55 8.60 8.40 2kk7A5 GLU 33 HA 0.00 -0.00 0.40 -0.75 4.29 3.94 2kk7A5 GLU 33 HB2 0.00 0.25 0.28 -0.04 2.09 2.58 2kk7A5 GLU 33 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 2kk7A5 GLU 33 HG2 0.00 -0.05 0.10 -0.04 2.34 2.34 2kk7A5 GLU 33 HG3 0.00 0.02 0.15 -0.04 2.34 2.47 2kk7A5 LYS 34 H 0.00 0.75 -0.20 -0.55 8.42 8.42 2kk7A5 LYS 34 HA 0.00 -0.01 0.42 -0.75 4.32 3.98 2kk7A5 LYS 34 HB2 0.00 -0.01 0.04 -0.04 1.87 1.86 2kk7A5 LYS 34 HB3 0.00 0.06 0.07 -0.04 1.79 1.87 2kk7A5 LYS 34 HG2 0.00 0.01 -0.32 -0.04 1.46 1.12 2kk7A5 LYS 34 HG3 0.00 -0.04 -0.03 -0.04 1.46 1.35 2kk7A5 LYS 34 HD2 0.00 -0.00 -0.06 -0.04 1.69 1.59 2kk7A5 LYS 34 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.59 2kk7A5 LYS 34 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 2kk7A5 LYS 34 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 2kk7A5 ALA 35 H 0.00 0.53 -0.08 -0.55 8.40 8.30 2kk7A5 ALA 35 HA 0.00 -0.03 0.39 -0.75 4.34 3.94 2kk7A5 ALA 35 HB3 0.00 0.02 0.18 -0.04 1.41 1.57 2kk7A5 LYS 36 H 0.00 0.27 -0.91 -0.55 8.42 7.23 2kk7A5 LYS 36 HA 0.00 0.08 0.64 -0.75 4.32 4.28 2kk7A5 LYS 36 HB2 0.00 0.13 0.05 -0.04 1.87 2.01 2kk7A5 LYS 36 HB3 0.00 0.09 0.22 -0.04 1.79 2.07 2kk7A5 LYS 36 HG2 0.00 -0.06 -0.09 -0.04 1.46 1.27 2kk7A5 LYS 36 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 2kk7A5 LYS 36 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2kk7A5 LYS 36 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 2kk7A5 LYS 36 HE2 0.00 0.02 0.06 -0.04 2.99 3.02 2kk7A5 LYS 36 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 2kk7A5 ILE 37 H 0.00 0.86 0.27 -0.55 8.25 8.83 2kk7A5 ILE 37 HA 0.00 0.01 0.57 -0.75 4.18 4.00 2kk7A5 ILE 37 HB 0.00 -0.05 0.09 -0.04 1.89 1.89 2kk7A5 ILE 37 HG12 0.00 0.11 0.05 -0.04 1.49 1.61 2kk7A5 ILE 37 HG13 0.00 0.13 0.30 -0.04 1.21 1.60 2kk7A5 ILE 37 HG23 0.00 0.02 0.08 -0.04 0.93 0.99 2kk7A5 ILE 37 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.78 2kk7A5 LEU 38 H 0.00 0.77 -0.04 -0.55 8.37 8.56 2kk7A5 LEU 38 HA 0.00 0.03 0.45 -0.75 4.35 4.07 2kk7A5 LEU 38 HB2 0.00 0.17 0.09 -0.04 1.64 1.86 2kk7A5 LEU 38 HB3 0.00 -0.01 -0.06 -0.04 1.64 1.53 2kk7A5 LEU 38 HG 0.00 -0.03 -0.07 -0.04 1.64 1.50 2kk7A5 LEU 38 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2kk7A5 LEU 38 HD23 0.00 -0.07 0.00 -0.04 0.89 0.78 2kk7A5 GLU 39 H 0.00 0.28 -0.41 -0.55 8.60 7.92 2kk7A5 GLU 39 HA 0.00 0.12 0.66 -0.75 4.29 4.32 2kk7A5 GLU 39 HB2 0.00 0.33 0.21 -0.04 2.09 2.59 2kk7A5 GLU 39 HB3 0.00 -0.03 -0.00 -0.04 1.99 1.92 2kk7A5 GLU 39 HG2 0.00 -0.04 -0.03 -0.04 2.34 2.22 2kk7A5 GLU 39 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 2kk7A5 LYS 40 H 0.00 0.40 -0.11 -0.55 8.42 8.16 2kk7A5 LYS 40 HA 0.00 0.07 0.59 -0.75 4.32 4.22 2kk7A5 LYS 40 HB2 0.00 0.12 0.16 -0.04 1.87 2.11 2kk7A5 LYS 40 HB3 0.00 -0.06 0.21 -0.04 1.79 1.90 2kk7A5 LYS 40 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.34 2kk7A5 LYS 40 HG3 0.00 -0.06 0.06 -0.04 1.46 1.42 2kk7A5 LYS 40 HD2 0.00 0.02 0.03 -0.04 1.69 1.71 2kk7A5 LYS 40 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2kk7A5 LYS 40 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2kk7A5 LYS 40 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 2kk7A5 ALA 41 H 0.00 0.64 0.03 -0.55 8.40 8.52 2kk7A5 ALA 41 HA 0.00 0.04 0.48 -0.75 4.34 4.10 2kk7A5 ALA 41 HB3 0.00 -0.00 0.13 -0.04 1.41 1.50 2kk7A5 LYS 42 H 0.00 0.33 -0.16 -0.55 8.42 8.03 2kk7A5 LYS 42 HA 0.00 0.03 0.33 -0.75 4.32 3.93 2kk7A5 LYS 42 HB2 0.00 0.16 0.16 -0.04 1.87 2.15 2kk7A5 LYS 42 HB3 0.00 -0.04 0.04 -0.04 1.79 1.75 2kk7A5 LYS 42 HG2 0.00 -0.12 0.11 -0.04 1.46 1.41 2kk7A5 LYS 42 HG3 0.00 0.11 0.15 -0.04 1.46 1.68 2kk7A5 LYS 42 HD2 0.00 -0.00 0.05 -0.04 1.69 1.69 2kk7A5 LYS 42 HD3 0.00 -0.03 0.02 -0.04 1.68 1.64 2kk7A5 LYS 42 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2kk7A5 LYS 42 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 2kk7A5 GLU 43 H 0.00 0.12 -0.89 -0.55 8.60 7.29 2kk7A5 GLU 43 HA 0.00 0.10 0.62 -0.75 4.29 4.26 2kk7A5 GLU 43 HB2 0.00 0.06 0.13 -0.04 2.09 2.23 2kk7A5 GLU 43 HB3 0.00 0.05 0.26 -0.04 1.99 2.26 2kk7A5 GLU 43 HG2 0.00 -0.05 -0.13 -0.04 2.34 2.11 2kk7A5 GLU 43 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 2kk7A5 GLU 44 H 0.00 0.70 0.16 -0.55 8.60 8.92 2kk7A5 GLU 44 HA 0.00 -0.03 0.41 -0.75 4.29 3.91 2kk7A5 GLU 44 HB2 0.00 -0.08 0.11 -0.04 2.09 2.08 2kk7A5 GLU 44 HB3 0.00 0.04 0.21 -0.04 1.99 2.20 2kk7A5 GLU 44 HG2 0.00 0.09 0.33 -0.04 2.34 2.72 2kk7A5 GLU 44 HG3 0.00 -0.02 -0.14 -0.04 2.34 2.14 2kk7A5 ALA 45 H 0.00 0.60 -0.37 -0.55 8.40 8.08 2kk7A5 ALA 45 HA 0.00 0.07 0.40 -0.75 4.34 4.05 2kk7A5 ALA 45 HB3 0.00 -0.04 -0.02 -0.04 1.41 1.31 2kk7A5 GLU 46 H 0.00 0.21 -0.32 -0.55 8.60 7.94 2kk7A5 GLU 46 HA 0.00 0.01 0.42 -0.75 4.29 3.97 2kk7A5 GLU 46 HB2 0.00 0.14 0.34 -0.04 2.09 2.52 2kk7A5 GLU 46 HB3 0.00 -0.11 0.04 -0.04 1.99 1.88 2kk7A5 GLU 46 HG2 0.00 -0.09 0.08 -0.04 2.34 2.29 2kk7A5 GLU 46 HG3 0.00 -0.02 0.11 -0.04 2.34 2.39 2kk7A5 LYS 47 H 0.00 0.49 -0.24 -0.55 8.42 8.11 2kk7A5 LYS 47 HA 0.00 0.04 0.63 -0.75 4.32 4.23 2kk7A5 LYS 47 HB2 0.00 -0.07 0.03 -0.04 1.87 1.79 2kk7A5 LYS 47 HB3 0.00 0.02 0.09 -0.04 1.79 1.86 2kk7A5 LYS 47 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.33 2kk7A5 LYS 47 HG3 0.00 -0.08 -0.03 -0.04 1.46 1.30 2kk7A5 LYS 47 HD2 0.00 0.10 -0.05 -0.04 1.69 1.69 2kk7A5 LYS 47 HD3 0.00 -0.06 -0.28 -0.04 1.68 1.29 2kk7A5 LYS 47 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 2kk7A5 LYS 47 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 2kk7A5 ARG 48 H 0.00 0.48 0.01 -0.55 8.46 8.39 2kk7A5 ARG 48 HA 0.00 -0.01 0.54 -0.75 4.34 4.12 2kk7A5 ARG 48 HB2 0.00 0.06 0.23 -0.04 1.90 2.14 2kk7A5 ARG 48 HB3 0.00 0.11 0.11 -0.04 1.80 1.98 2kk7A5 ARG 48 HG2 0.00 -0.11 0.15 -0.04 1.67 1.68 2kk7A5 ARG 48 HG3 0.00 -0.01 0.12 -0.04 1.67 1.75 2kk7A5 ARG 48 HD2 0.00 0.02 0.06 -0.04 3.22 3.26 2kk7A5 ARG 48 HD3 0.00 -0.02 0.05 -0.04 3.22 3.21 2kk7A5 LYS 49 H 0.00 -0.02 0.15 -0.55 8.42 8.00 2kk7A5 LYS 49 HA 0.00 0.13 0.47 -0.75 4.32 4.17 2kk7A5 LYS 49 HB2 0.00 -0.05 0.06 -0.04 1.87 1.84 2kk7A5 LYS 49 HB3 0.00 0.00 0.12 -0.04 1.79 1.87 2kk7A5 LYS 49 HG2 0.00 -0.02 0.12 -0.04 1.46 1.52 2kk7A5 LYS 49 HG3 0.00 -0.03 -0.17 -0.04 1.46 1.22 2kk7A5 LYS 49 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2kk7A5 LYS 49 HD3 0.00 0.02 0.02 -0.04 1.68 1.67 2kk7A5 LYS 49 HE2 0.00 0.01 0.05 -0.04 2.99 3.00 2kk7A5 LYS 49 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2kk7A5 ALA 50 H 0.00 0.14 0.03 -0.55 8.40 8.03 2kk7A5 ALA 50 HA 0.00 -0.08 0.49 -0.75 4.34 4.00 2kk7A5 ALA 50 HB3 0.00 0.10 -0.09 -0.04 1.41 1.38 2kk7A5 GLU 51 H 0.00 0.11 0.10 -0.55 8.60 8.26 2kk7A5 GLU 51 HA 0.00 0.21 0.69 -0.75 4.29 4.44 2kk7A5 GLU 51 HB2 0.00 0.03 0.07 -0.04 2.09 2.14 2kk7A5 GLU 51 HB3 0.00 -0.00 0.07 -0.04 1.99 2.01 2kk7A5 GLU 51 HG2 0.00 -0.10 0.09 -0.04 2.34 2.30 2kk7A5 GLU 51 HG3 0.00 0.02 -0.18 -0.04 2.34 2.15 2kk7A5 ILE 52 H 0.00 -0.01 -0.07 -0.55 8.25 7.62 2kk7A5 ILE 52 HA 0.00 0.08 0.15 -0.75 4.18 3.66 2kk7A5 ILE 52 HB 0.00 0.05 -0.00 -0.04 1.89 1.89 2kk7A5 ILE 52 HG12 0.00 0.03 0.01 -0.04 1.49 1.49 2kk7A5 ILE 52 HG13 0.00 -0.07 0.03 -0.04 1.21 1.13 2kk7A5 ILE 52 HG23 0.00 0.01 0.01 -0.04 0.93 0.91 2kk7A5 ILE 52 HD13 0.00 -0.01 0.02 -0.04 0.88 0.86