============================================================================= 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 ============================================================================= 2kk9A1 LYS 1 HA 0.00 -0.05 0.12 -0.75 4.32 3.64 2kk9A1 LYS 1 HB2 0.00 0.03 -0.01 -0.04 1.87 1.85 2kk9A1 LYS 1 HB3 0.00 -0.12 0.06 -0.04 1.79 1.69 2kk9A1 LYS 1 HG2 0.00 0.03 0.03 -0.04 1.46 1.47 2kk9A1 LYS 1 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 2kk9A1 LYS 1 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 2kk9A1 LYS 1 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 2kk9A1 LYS 1 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 2kk9A1 LYS 1 HE3 0.00 -0.10 0.05 -0.04 2.99 2.90 2kk9A1 GLY 2 H 0.00 0.07 0.06 -0.55 8.43 8.02 2kk9A1 GLY 2 HA2 0.00 -0.02 0.30 -0.51 4.01 3.78 2kk9A1 GLY 2 HA3 0.00 0.14 0.47 -0.51 4.01 4.11 2kk9A1 LEU 3 H 0.00 0.11 -0.02 -0.55 8.37 7.91 2kk9A1 LEU 3 HA 0.00 0.21 0.67 -0.75 4.35 4.47 2kk9A1 LEU 3 HB2 0.00 -0.02 0.15 -0.04 1.64 1.73 2kk9A1 LEU 3 HB3 0.00 0.01 0.11 -0.04 1.64 1.71 2kk9A1 LEU 3 HG 0.00 -0.03 -0.30 -0.04 1.64 1.28 2kk9A1 LEU 3 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2kk9A1 LEU 3 HD23 0.00 0.05 -0.12 -0.04 0.89 0.78 2kk9A1 ARG 4 H 0.00 0.38 -0.34 -0.55 8.46 7.94 2kk9A1 ARG 4 HA 0.00 0.11 0.67 -0.75 4.34 4.37 2kk9A1 ARG 4 HB2 0.00 0.04 0.07 -0.04 1.90 1.98 2kk9A1 ARG 4 HB3 0.00 -0.12 0.11 -0.04 1.80 1.75 2kk9A1 ARG 4 HG2 0.00 0.02 -0.32 -0.04 1.67 1.32 2kk9A1 ARG 4 HG3 0.00 0.02 -0.03 -0.04 1.67 1.61 2kk9A1 ARG 4 HD2 0.00 -0.12 0.06 -0.04 3.22 3.12 2kk9A1 ARG 4 HD3 0.00 0.11 0.15 -0.04 3.22 3.43 2kk9A1 ARG 5 H 0.00 0.26 -0.10 -0.55 8.46 8.08 2kk9A1 ARG 5 HA 0.00 0.07 0.72 -0.75 4.34 4.37 2kk9A1 ARG 5 HB2 0.00 0.05 -0.09 -0.04 1.90 1.82 2kk9A1 ARG 5 HB3 0.00 0.05 0.15 -0.04 1.80 1.95 2kk9A1 ARG 5 HG2 0.00 0.05 0.05 -0.04 1.67 1.73 2kk9A1 ARG 5 HG3 0.00 -0.00 0.06 -0.04 1.67 1.68 2kk9A1 ARG 5 HD2 0.00 -0.11 0.10 -0.04 3.22 3.17 2kk9A1 ARG 5 HD3 0.00 0.05 0.04 -0.04 3.22 3.27 2kk9A1 ASP 6 H 0.00 -0.05 -0.14 -0.55 8.40 7.66 2kk9A1 ASP 6 HA 0.00 0.14 0.42 -0.75 4.63 4.43 2kk9A1 ASP 6 HB2 0.00 0.06 0.04 -0.04 2.71 2.77 2kk9A1 ASP 6 HB3 0.00 0.21 0.08 -0.04 2.70 2.95 2kk9A1 LEU 7 H 0.00 0.05 0.08 -0.55 8.37 7.96 2kk9A1 LEU 7 HA 0.00 0.18 0.49 -0.75 4.35 4.27 2kk9A1 LEU 7 HB2 0.00 -0.07 0.11 -0.04 1.64 1.64 2kk9A1 LEU 7 HB3 0.00 0.09 0.02 -0.04 1.64 1.71 2kk9A1 LEU 7 HG 0.00 -0.07 0.06 -0.04 1.64 1.59 2kk9A1 LEU 7 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 2kk9A1 LEU 7 HD23 0.00 0.03 -0.01 -0.04 0.89 0.87 2kk9A1 ASP 8 H 0.00 -0.07 -0.07 -0.55 8.40 7.71 2kk9A1 ASP 8 HA 0.00 0.16 0.46 -0.75 4.63 4.49 2kk9A1 ASP 8 HB2 0.00 0.02 0.07 -0.04 2.71 2.76 2kk9A1 ASP 8 HB3 0.00 -0.02 0.07 -0.04 2.70 2.71 2kk9A1 ALA 9 H 0.00 -0.09 -0.22 -0.55 8.40 7.54 2kk9A1 ALA 9 HA 0.00 0.02 0.15 -0.75 4.34 3.76 2kk9A1 ALA 9 HB3 0.00 0.09 -0.05 -0.04 1.41 1.41 2kk9A1 SER 10 H 0.00 0.10 -0.07 -0.55 8.46 7.95 2kk9A1 SER 10 HA 0.00 0.05 0.64 -0.75 4.49 4.43 2kk9A1 SER 10 HB2 0.00 0.05 -0.01 -0.04 3.95 3.95 2kk9A1 SER 10 HB3 0.00 0.05 0.16 -0.04 3.93 4.11 2kk9A1 ARG 11 H 0.00 0.20 0.15 -0.55 8.46 8.26 2kk9A1 ARG 11 HA 0.00 0.20 0.72 -0.75 4.34 4.51 2kk9A1 ARG 11 HB2 0.00 -0.01 0.08 -0.04 1.90 1.92 2kk9A1 ARG 11 HB3 0.00 0.06 -0.02 -0.04 1.80 1.80 2kk9A1 ARG 11 HG2 0.00 -0.06 -0.40 -0.04 1.67 1.17 2kk9A1 ARG 11 HG3 0.00 0.05 -0.08 -0.04 1.67 1.60 2kk9A1 ARG 11 HD2 0.00 0.00 0.00 -0.04 3.22 3.18 2kk9A1 ARG 11 HD3 0.00 0.06 0.08 -0.04 3.22 3.31 2kk9A1 GLU 12 H 0.00 0.23 0.19 -0.55 8.60 8.47 2kk9A1 GLU 12 HA 0.00 0.14 0.51 -0.75 4.29 4.19 2kk9A1 GLU 12 HB2 0.00 0.05 0.17 -0.04 2.09 2.27 2kk9A1 GLU 12 HB3 0.00 0.03 0.12 -0.04 1.99 2.10 2kk9A1 GLU 12 HG2 0.00 0.02 0.07 -0.04 2.34 2.39 2kk9A1 GLU 12 HG3 0.00 0.05 0.03 -0.04 2.34 2.39 2kk9A1 ALA 13 H 0.00 0.03 -0.10 -0.55 8.40 7.78 2kk9A1 ALA 13 HA 0.00 0.13 0.41 -0.75 4.34 4.13 2kk9A1 ALA 13 HB3 0.00 0.03 0.05 -0.04 1.41 1.44 2kk9A1 LYS 14 H 0.00 0.04 -0.48 -0.55 8.42 7.43 2kk9A1 LYS 14 HA 0.00 0.06 0.55 -0.75 4.32 4.18 2kk9A1 LYS 14 HB2 0.00 0.15 0.02 -0.04 1.87 2.00 2kk9A1 LYS 14 HB3 0.00 0.02 -0.01 -0.04 1.79 1.76 2kk9A1 LYS 14 HG2 0.00 -0.14 -0.14 -0.04 1.46 1.14 2kk9A1 LYS 14 HG3 0.00 0.20 0.01 -0.04 1.46 1.62 2kk9A1 LYS 14 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 2kk9A1 LYS 14 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 2kk9A1 LYS 14 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 2kk9A1 LYS 14 HE3 0.00 -0.05 0.02 -0.04 2.99 2.91 2kk9A1 LYS 15 H 0.00 0.41 -0.18 -0.55 8.42 8.09 2kk9A1 LYS 15 HA 0.00 0.04 0.44 -0.75 4.32 4.05 2kk9A1 LYS 15 HB2 0.00 0.09 0.15 -0.04 1.87 2.07 2kk9A1 LYS 15 HB3 0.00 0.00 0.04 -0.04 1.79 1.79 2kk9A1 LYS 15 HG2 0.00 0.03 0.03 -0.04 1.46 1.48 2kk9A1 LYS 15 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.39 2kk9A1 LYS 15 HD2 0.00 -0.02 0.02 -0.04 1.69 1.64 2kk9A1 LYS 15 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2kk9A1 LYS 15 HE2 0.00 -0.00 0.04 -0.04 2.99 2.98 2kk9A1 LYS 15 HE3 0.00 0.01 0.01 -0.04 2.99 2.96 2kk9A1 GLN 16 H 0.00 0.14 -0.67 -0.55 8.47 7.39 2kk9A1 GLN 16 HA 0.00 0.12 0.68 -0.75 4.36 4.40 2kk9A1 GLN 16 HB2 0.00 0.10 0.13 -0.04 2.15 2.35 2kk9A1 GLN 16 HB3 0.00 -0.01 0.01 -0.04 2.02 1.98 2kk9A1 GLN 16 HG2 0.00 -0.01 -0.00 -0.04 2.40 2.35 2kk9A1 GLN 16 HG3 0.00 0.15 0.02 -0.04 2.39 2.51 2kk9A1 GLN 16 HE21 0.00 0.05 -0.08 -0.04 6.97 6.89 2kk9A1 GLN 16 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 2kk9A1 LEU 17 H 0.00 0.27 0.01 -0.55 8.37 8.11 2kk9A1 LEU 17 HA 0.00 0.08 0.50 -0.75 4.35 4.17 2kk9A1 LEU 17 HB2 0.00 0.06 0.17 -0.04 1.64 1.83 2kk9A1 LEU 17 HB3 0.00 0.04 0.17 -0.04 1.64 1.81 2kk9A1 LEU 17 HG 0.00 0.01 0.03 -0.04 1.64 1.64 2kk9A1 LEU 17 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 2kk9A1 LEU 17 HD23 0.00 0.00 0.04 -0.04 0.89 0.89 2kk9A1 GLU 18 H 0.00 0.43 -0.06 -0.55 8.60 8.42 2kk9A1 GLU 18 HA 0.00 0.02 0.42 -0.75 4.29 3.97 2kk9A1 GLU 18 HB2 0.00 0.07 0.06 -0.04 2.09 2.18 2kk9A1 GLU 18 HB3 0.00 -0.01 -0.00 -0.04 1.99 1.93 2kk9A1 GLU 18 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 2kk9A1 GLU 18 HG3 0.00 0.04 0.09 -0.04 2.34 2.43 2kk9A1 ALA 19 H 0.00 0.22 -0.49 -0.55 8.40 7.59 2kk9A1 ALA 19 HA 0.00 0.02 0.44 -0.75 4.34 4.05 2kk9A1 ALA 19 HB3 0.00 0.06 0.13 -0.04 1.41 1.57 2kk9A1 GLU 20 H 0.00 0.33 -0.26 -0.55 8.60 8.12 2kk9A1 GLU 20 HA 0.00 0.05 0.53 -0.75 4.29 4.11 2kk9A1 GLU 20 HB2 0.00 0.11 0.17 -0.04 2.09 2.33 2kk9A1 GLU 20 HB3 0.00 -0.03 0.04 -0.04 1.99 1.97 2kk9A1 GLU 20 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 2kk9A1 GLU 20 HG3 0.00 0.15 0.09 -0.04 2.34 2.54 2kk9A1 GLN 21 H 0.00 0.39 -0.01 -0.55 8.47 8.31 2kk9A1 GLN 21 HA 0.00 0.06 0.44 -0.75 4.36 4.10 2kk9A1 GLN 21 HB2 0.00 0.04 0.10 -0.04 2.15 2.25 2kk9A1 GLN 21 HB3 0.00 -0.00 0.04 -0.04 2.02 2.01 2kk9A1 GLN 21 HG2 0.00 -0.03 0.04 -0.04 2.40 2.37 2kk9A1 GLN 21 HG3 0.00 0.21 0.07 -0.04 2.39 2.62 2kk9A1 GLN 21 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.92 2kk9A1 GLN 21 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 2kk9A1 GLN 22 H 0.00 0.45 -0.12 -0.55 8.47 8.26 2kk9A1 GLN 22 HA 0.00 0.04 0.51 -0.75 4.36 4.16 2kk9A1 GLN 22 HB2 0.00 0.09 0.10 -0.04 2.15 2.30 2kk9A1 GLN 22 HB3 0.00 -0.04 0.02 -0.04 2.02 1.96 2kk9A1 GLN 22 HG2 0.00 -0.04 0.03 -0.04 2.40 2.35 2kk9A1 GLN 22 HG3 0.00 0.06 0.08 -0.04 2.39 2.49 2kk9A1 GLN 22 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 2kk9A1 GLN 22 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 2kk9A1 LYS 23 H 0.00 0.38 -0.22 -0.55 8.42 8.03 2kk9A1 LYS 23 HA 0.00 0.03 0.62 -0.75 4.32 4.22 2kk9A1 LYS 23 HB2 0.00 0.10 0.17 -0.04 1.87 2.10 2kk9A1 LYS 23 HB3 0.00 0.10 0.19 -0.04 1.79 2.04 2kk9A1 LYS 23 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 2kk9A1 LYS 23 HG3 0.00 -0.02 -0.08 -0.04 1.46 1.32 2kk9A1 LYS 23 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 2kk9A1 LYS 23 HD3 0.00 -0.08 0.11 -0.04 1.68 1.67 2kk9A1 LYS 23 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 2kk9A1 LYS 23 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 2kk9A1 LEU 24 H 0.00 0.49 -0.10 -0.55 8.37 8.22 2kk9A1 LEU 24 HA 0.00 0.02 0.48 -0.75 4.35 4.10 2kk9A1 LEU 24 HB2 0.00 0.13 0.12 -0.04 1.64 1.85 2kk9A1 LEU 24 HB3 0.00 -0.04 0.07 -0.04 1.64 1.63 2kk9A1 LEU 24 HG 0.00 0.09 0.10 -0.04 1.64 1.79 2kk9A1 LEU 24 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2kk9A1 LEU 24 HD23 0.00 -0.01 0.02 -0.04 0.89 0.85 2kk9A1 GLU 25 H 0.00 0.20 -0.65 -0.55 8.60 7.60 2kk9A1 GLU 25 HA 0.00 0.08 0.63 -0.75 4.29 4.24 2kk9A1 GLU 25 HB2 0.00 0.10 0.12 -0.04 2.09 2.27 2kk9A1 GLU 25 HB3 0.00 0.13 0.18 -0.04 1.99 2.26 2kk9A1 GLU 25 HG2 0.00 -0.04 -0.10 -0.04 2.34 2.16 2kk9A1 GLU 25 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 2kk9A1 GLU 26 H 0.00 0.40 0.01 -0.55 8.60 8.46 2kk9A1 GLU 26 HA 0.00 -0.03 0.46 -0.75 4.29 3.97 2kk9A1 GLU 26 HB2 0.00 0.06 0.17 -0.04 2.09 2.27 2kk9A1 GLU 26 HB3 0.00 0.13 0.18 -0.04 1.99 2.26 2kk9A1 GLU 26 HG2 0.00 0.00 -0.06 -0.04 2.34 2.24 2kk9A1 GLU 26 HG3 0.00 -0.07 0.08 -0.04 2.34 2.31 2kk9A1 GLN 27 H 0.00 0.39 -0.20 -0.55 8.47 8.11 2kk9A1 GLN 27 HA 0.00 0.05 0.48 -0.75 4.36 4.13 2kk9A1 GLN 27 HB2 0.00 0.04 0.10 -0.04 2.15 2.25 2kk9A1 GLN 27 HB3 0.00 0.05 0.11 -0.04 2.02 2.13 2kk9A1 GLN 27 HG2 0.00 -0.02 0.04 -0.04 2.40 2.38 2kk9A1 GLN 27 HG3 0.00 -0.02 -0.00 -0.04 2.39 2.33 2kk9A1 GLN 27 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2kk9A1 GLN 27 HE22 0.00 -0.00 -0.07 -0.04 7.69 7.58 2kk9A1 ASN 28 H 0.00 0.27 -0.27 -0.55 8.53 7.99 2kk9A1 ASN 28 HA 0.00 0.07 0.54 -0.75 4.76 4.62 2kk9A1 ASN 28 HB2 0.00 0.06 0.19 -0.04 2.88 3.08 2kk9A1 ASN 28 HB3 0.00 -0.04 0.04 -0.04 2.79 2.75 2kk9A1 ASN 28 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 2kk9A1 ASN 28 HD22 0.00 -0.07 0.03 -0.04 7.74 7.66 2kk9A1 LYS 29 H 0.00 0.43 -0.10 -0.55 8.42 8.19 2kk9A1 LYS 29 HA 0.00 0.09 0.46 -0.75 4.32 4.11 2kk9A1 LYS 29 HB2 0.00 0.11 0.12 -0.04 1.87 2.06 2kk9A1 LYS 29 HB3 0.00 -0.02 0.09 -0.04 1.79 1.81 2kk9A1 LYS 29 HG2 0.00 -0.00 0.00 -0.04 1.46 1.42 2kk9A1 LYS 29 HG3 0.00 -0.24 -0.05 -0.04 1.46 1.13 2kk9A1 LYS 29 HD2 0.00 0.05 0.04 -0.04 1.69 1.74 2kk9A1 LYS 29 HD3 0.00 0.04 0.00 -0.04 1.68 1.68 2kk9A1 LYS 29 HE2 0.00 -0.03 -0.18 -0.04 2.99 2.73 2kk9A1 LYS 29 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 2kk9A1 ILE 30 H 0.00 0.28 -0.50 -0.55 8.25 7.48 2kk9A1 ILE 30 HA 0.00 0.11 0.28 -0.75 4.18 3.82 2kk9A1 ILE 30 HB 0.00 -0.00 0.10 -0.04 1.89 1.95 2kk9A1 ILE 30 HG12 0.00 0.13 -0.36 -0.04 1.49 1.23 2kk9A1 ILE 30 HG13 0.00 -0.05 -0.08 -0.04 1.21 1.04 2kk9A1 ILE 30 HG23 0.00 0.00 0.04 -0.04 0.93 0.93 2kk9A1 ILE 30 HD13 0.00 0.03 0.02 -0.04 0.88 0.90 2kk9A1 SER 31 H 0.00 0.23 -0.04 -0.55 8.46 8.11 2kk9A1 SER 31 HA 0.00 -0.02 0.31 -0.75 4.49 4.03 2kk9A1 SER 31 HB2 0.00 -0.01 -0.04 -0.04 3.95 3.86 2kk9A1 SER 31 HB3 0.00 0.12 -0.02 -0.04 3.93 3.99 2kk9A1 GLU 32 H 0.00 0.04 -0.11 -0.55 8.60 7.98 2kk9A1 GLU 32 HA 0.00 -0.00 0.21 -0.75 4.29 3.74 2kk9A1 GLU 32 HB2 0.00 0.15 -0.05 -0.04 2.09 2.15 2kk9A1 GLU 32 HB3 0.00 -0.00 0.13 -0.04 1.99 2.08 2kk9A1 GLU 32 HG2 0.00 0.00 -0.00 -0.04 2.34 2.30 2kk9A1 GLU 32 HG3 0.00 -0.07 -0.15 -0.04 2.34 2.08 2kk9A1 ALA 33 H 0.00 0.17 -0.49 -0.55 8.40 7.53 2kk9A1 ALA 33 HA 0.00 0.13 0.33 -0.75 4.34 4.04 2kk9A1 ALA 33 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 2kk9A1 SER 34 H 0.00 0.36 0.01 -0.55 8.46 8.28 2kk9A1 SER 34 HA 0.00 0.05 0.62 -0.75 4.49 4.40 2kk9A1 SER 34 HB2 0.00 -0.07 0.05 -0.04 3.95 3.89 2kk9A1 SER 34 HB3 0.00 0.15 0.01 -0.04 3.93 4.05 2kk9A1 ARG 35 H 0.00 0.19 -0.30 -0.55 8.46 7.80 2kk9A1 ARG 35 HA 0.00 0.15 0.47 -0.75 4.34 4.21 2kk9A1 ARG 35 HB2 0.00 -0.16 0.16 -0.04 1.90 1.85 2kk9A1 ARG 35 HB3 0.00 0.03 0.02 -0.04 1.80 1.81 2kk9A1 ARG 35 HG2 0.00 0.01 -0.10 -0.04 1.67 1.53 2kk9A1 ARG 35 HG3 0.00 0.01 -0.01 -0.04 1.67 1.63 2kk9A1 ARG 35 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 2kk9A1 ARG 35 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 2kk9A1 LYS 36 H 0.00 0.01 0.04 -0.55 8.42 7.91 2kk9A1 LYS 36 HA 0.00 0.17 0.52 -0.75 4.32 4.26 2kk9A1 LYS 36 HB2 0.00 -0.20 0.05 -0.04 1.87 1.68 2kk9A1 LYS 36 HB3 0.00 0.08 0.00 -0.04 1.79 1.84 2kk9A1 LYS 36 HG2 0.00 0.06 0.02 -0.04 1.46 1.50 2kk9A1 LYS 36 HG3 0.00 0.04 0.01 -0.04 1.46 1.47 2kk9A1 LYS 36 HD2 0.00 -0.13 0.06 -0.04 1.69 1.58 2kk9A1 LYS 36 HD3 0.00 0.07 0.05 -0.04 1.68 1.75 2kk9A1 LYS 36 HE2 0.00 0.05 0.09 -0.04 2.99 3.08 2kk9A1 LYS 36 HE3 0.00 -0.04 0.11 -0.04 2.99 3.01 2kk9A1 GLY 37 H 0.00 -0.04 -0.12 -0.55 8.43 7.72 2kk9A1 GLY 37 HA2 0.00 0.11 0.22 -0.51 4.01 3.83 2kk9A1 GLY 37 HA3 0.00 0.19 0.59 -0.51 4.01 4.28 2kk9A1 LEU 38 H 0.00 0.27 -0.11 -0.55 8.37 7.98 2kk9A1 LEU 38 HA 0.00 0.16 0.73 -0.75 4.35 4.48 2kk9A1 LEU 38 HB2 0.00 0.04 -0.05 -0.04 1.64 1.59 2kk9A1 LEU 38 HB3 0.00 -0.00 0.14 -0.04 1.64 1.74 2kk9A1 LEU 38 HG 0.00 -0.00 0.02 -0.04 1.64 1.62 2kk9A1 LEU 38 HD13 0.00 0.01 -0.00 -0.04 0.93 0.89 2kk9A1 LEU 38 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 2kk9A1 ARG 39 H 0.00 -0.01 -0.20 -0.55 8.46 7.70 2kk9A1 ARG 39 HA 0.00 0.26 0.58 -0.75 4.34 4.43 2kk9A1 ARG 39 HB2 0.00 -0.01 -0.26 -0.04 1.90 1.59 2kk9A1 ARG 39 HB3 0.00 -0.13 0.12 -0.04 1.80 1.75 2kk9A1 ARG 39 HG2 0.00 0.00 0.06 -0.04 1.67 1.69 2kk9A1 ARG 39 HG3 0.00 0.03 0.09 -0.04 1.67 1.76 2kk9A1 ARG 39 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 2kk9A1 ARG 39 HD3 0.00 0.13 0.10 -0.04 3.22 3.41 2kk9A1 ARG 40 H 0.00 0.05 0.11 -0.55 8.46 8.07 2kk9A1 ARG 40 HA 0.00 0.30 0.61 -0.75 4.34 4.50 2kk9A1 ARG 40 HB2 0.00 0.03 0.08 -0.04 1.90 1.96 2kk9A1 ARG 40 HB3 0.00 -0.10 0.16 -0.04 1.80 1.82 2kk9A1 ARG 40 HG2 0.00 0.02 -0.14 -0.04 1.67 1.51 2kk9A1 ARG 40 HG3 0.00 0.08 0.02 -0.04 1.67 1.72 2kk9A1 ARG 40 HD2 0.00 -0.03 0.00 -0.04 3.22 3.15 2kk9A1 ARG 40 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 2kk9A1 ASP 41 H 0.00 0.03 0.09 -0.55 8.40 7.97 2kk9A1 ASP 41 HA 0.00 0.11 0.39 -0.75 4.63 4.38 2kk9A1 ASP 41 HB2 0.00 -0.06 0.14 -0.04 2.71 2.75 2kk9A1 ASP 41 HB3 0.00 0.12 0.04 -0.04 2.70 2.82 2kk9A1 LEU 42 H 0.00 -0.06 -0.11 -0.55 8.37 7.65 2kk9A1 LEU 42 HA 0.00 0.17 0.49 -0.75 4.35 4.25 2kk9A1 LEU 42 HB2 0.00 -0.23 0.04 -0.04 1.64 1.41 2kk9A1 LEU 42 HB3 0.00 0.12 0.05 -0.04 1.64 1.77 2kk9A1 LEU 42 HG 0.00 0.09 0.07 -0.04 1.64 1.77 2kk9A1 LEU 42 HD13 0.00 0.04 -0.05 -0.04 0.93 0.88 2kk9A1 LEU 42 HD23 0.00 -0.09 0.10 -0.04 0.89 0.86 2kk9A1 ASP 43 H 0.00 -0.04 -0.40 -0.55 8.40 7.41 2kk9A1 ASP 43 HA 0.00 0.12 0.63 -0.75 4.63 4.63 2kk9A1 ASP 43 HB2 0.00 -0.08 0.04 -0.04 2.71 2.63 2kk9A1 ASP 43 HB3 0.00 0.18 0.14 -0.04 2.70 2.98 2kk9A1 ALA 44 H 0.00 0.21 -0.43 -0.55 8.40 7.63 2kk9A1 ALA 44 HA 0.00 0.20 0.71 -0.75 4.34 4.49 2kk9A1 ALA 44 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 2kk9A1 SER 45 H 0.00 -0.02 0.02 -0.55 8.46 7.92 2kk9A1 SER 45 HA 0.00 0.27 0.64 -0.75 4.49 4.65 2kk9A1 SER 45 HB2 0.00 -0.20 0.10 -0.04 3.95 3.81 2kk9A1 SER 45 HB3 0.00 0.05 0.11 -0.04 3.93 4.05 2kk9A1 ARG 46 H 0.00 0.07 0.01 -0.55 8.46 7.99 2kk9A1 ARG 46 HA 0.00 0.27 0.68 -0.75 4.34 4.54 2kk9A1 ARG 46 HB2 0.00 -0.05 -0.06 -0.04 1.90 1.74 2kk9A1 ARG 46 HB3 0.00 -0.01 -0.22 -0.04 1.80 1.54 2kk9A1 ARG 46 HG2 0.00 0.04 -0.30 -0.04 1.67 1.37 2kk9A1 ARG 46 HG3 0.00 0.00 -0.11 -0.04 1.67 1.52 2kk9A1 ARG 46 HD2 0.00 0.15 0.07 -0.04 3.22 3.40 2kk9A1 ARG 46 HD3 0.00 0.03 0.07 -0.04 3.22 3.27 2kk9A1 GLU 47 H 0.00 0.26 -0.04 -0.55 8.60 8.28 2kk9A1 GLU 47 HA 0.00 0.15 0.32 -0.75 4.29 4.00 2kk9A1 GLU 47 HB2 0.00 -0.09 0.06 -0.04 2.09 2.02 2kk9A1 GLU 47 HB3 0.00 0.08 0.19 -0.04 1.99 2.22 2kk9A1 GLU 47 HG2 0.00 -0.02 -0.06 -0.04 2.34 2.22 2kk9A1 GLU 47 HG3 0.00 0.02 -0.01 -0.04 2.34 2.32 2kk9A1 ALA 48 H 0.00 -0.02 -0.08 -0.55 8.40 7.76 2kk9A1 ALA 48 HA 0.00 0.02 0.25 -0.75 4.34 3.86 2kk9A1 ALA 48 HB3 0.00 0.06 0.05 -0.04 1.41 1.48 2kk9A1 LYS 49 H 0.00 -0.20 -0.24 -0.55 8.42 7.43 2kk9A1 LYS 49 HA 0.00 -0.05 0.22 -0.75 4.32 3.73 2kk9A1 LYS 49 HB2 0.00 0.16 0.02 -0.04 1.87 2.01 2kk9A1 LYS 49 HB3 0.00 0.04 0.15 -0.04 1.79 1.94 2kk9A1 LYS 49 HG2 0.00 -0.05 -0.00 -0.04 1.46 1.37 2kk9A1 LYS 49 HG3 0.00 -0.07 -0.16 -0.04 1.46 1.19 2kk9A1 LYS 49 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 2kk9A1 LYS 49 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 2kk9A1 LYS 49 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2kk9A1 LYS 49 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2kk9A1 LYS 50 H 0.00 0.27 -0.21 -0.55 8.42 7.93 2kk9A1 LYS 50 HA 0.00 0.19 0.86 -0.75 4.32 4.62 2kk9A1 LYS 50 HB2 0.00 0.04 0.18 -0.04 1.87 2.04 2kk9A1 LYS 50 HB3 0.00 -0.07 0.03 -0.04 1.79 1.71 2kk9A1 LYS 50 HG2 0.00 0.15 -0.30 -0.04 1.46 1.27 2kk9A1 LYS 50 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 2kk9A1 LYS 50 HD2 0.00 -0.08 0.02 -0.04 1.69 1.59 2kk9A1 LYS 50 HD3 0.00 0.04 0.07 -0.04 1.68 1.75 2kk9A1 LYS 50 HE2 0.00 0.08 -0.00 -0.04 2.99 3.03 2kk9A1 LYS 50 HE3 0.00 -0.04 0.00 -0.04 2.99 2.91 2kk9A1 GLN 51 H 0.00 0.27 0.11 -0.55 8.47 8.30 2kk9A1 GLN 51 HA 0.00 0.16 0.57 -0.75 4.36 4.34 2kk9A1 GLN 51 HB2 0.00 -0.01 0.16 -0.04 2.15 2.26 2kk9A1 GLN 51 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2kk9A1 GLN 51 HG2 0.00 0.01 -0.14 -0.04 2.40 2.23 2kk9A1 GLN 51 HG3 0.00 -0.04 0.08 -0.04 2.39 2.38 2kk9A1 GLN 51 HE21 0.00 -0.03 0.05 -0.04 6.97 6.95 2kk9A1 GLN 51 HE22 0.00 0.03 0.02 -0.04 7.69 7.71 2kk9A1 VAL 52 H 0.00 0.48 -0.62 -0.55 8.24 7.56 2kk9A1 VAL 52 HA 0.00 0.03 0.44 -0.75 4.13 3.84 2kk9A1 VAL 52 HB 0.00 0.17 0.06 -0.04 2.12 2.31 2kk9A1 VAL 52 HG13 0.00 -0.05 -0.14 -0.04 0.97 0.75 2kk9A1 VAL 52 HG23 0.00 0.05 -0.09 -0.04 0.95 0.86 2kk9A1 GLU 53 H 0.00 0.24 -0.40 -0.55 8.60 7.89 2kk9A1 GLU 53 HA 0.00 0.18 0.57 -0.75 4.29 4.28 2kk9A1 GLU 53 HB2 0.00 -0.04 0.11 -0.04 2.09 2.12 2kk9A1 GLU 53 HB3 0.00 0.03 0.01 -0.04 1.99 1.99 2kk9A1 GLU 53 HG2 0.00 -0.02 -0.09 -0.04 2.34 2.19 2kk9A1 GLU 53 HG3 0.00 -0.00 -0.01 -0.04 2.34 2.28 2kk9A1 LYS 54 H 0.00 0.06 0.07 -0.55 8.42 7.99 2kk9A1 LYS 54 HA 0.00 0.16 0.56 -0.75 4.32 4.28 2kk9A1 LYS 54 HB2 0.00 0.03 0.04 -0.04 1.87 1.90 2kk9A1 LYS 54 HB3 0.00 -0.00 0.08 -0.04 1.79 1.82 2kk9A1 LYS 54 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 2kk9A1 LYS 54 HG3 0.00 -0.11 0.05 -0.04 1.46 1.36 2kk9A1 LYS 54 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2kk9A1 LYS 54 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 2kk9A1 LYS 54 HE2 0.00 -0.02 -0.21 -0.04 2.99 2.71 2kk9A1 LYS 54 HE3 0.00 0.02 -0.25 -0.04 2.99 2.72 2kk9A1 ALA 55 H 0.00 0.00 -0.21 -0.55 8.40 7.65 2kk9A1 ALA 55 HA 0.00 0.16 0.29 -0.75 4.34 4.03 2kk9A1 ALA 55 HB3 0.00 0.00 -0.02 -0.04 1.41 1.35