============================================================================= 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 ============================================================================= 3k4tA1 ALA 2 HA 0.00 -0.01 0.21 -0.75 4.34 3.78 3k4tA1 ALA 2 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 3k4tA1 ASN 3 H 0.00 0.27 0.12 -0.55 8.53 8.37 3k4tA1 ASN 3 HA 0.00 0.08 0.51 -0.75 4.76 4.60 3k4tA1 ASN 3 HB2 0.00 0.04 0.19 -0.04 2.88 3.07 3k4tA1 ASN 3 HB3 0.00 0.02 -0.01 -0.04 2.79 2.77 3k4tA1 ASN 3 HD21 0.00 0.03 0.02 -0.04 7.03 7.04 3k4tA1 ASN 3 HD22 0.00 0.00 0.02 -0.04 7.74 7.73 3k4tA1 LEU 4 H 0.00 0.20 -0.02 -0.55 8.37 8.00 3k4tA1 LEU 4 HA 0.00 0.09 0.32 -0.75 4.35 4.00 3k4tA1 LEU 4 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 3k4tA1 LEU 4 HB3 0.00 0.04 -0.01 -0.04 1.64 1.63 3k4tA1 LEU 4 HG 0.00 -0.01 -0.00 -0.04 1.64 1.59 3k4tA1 LEU 4 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 3k4tA1 LEU 4 HD23 0.00 0.02 0.00 -0.04 0.89 0.87 3k4tA1 ASN 5 H 0.00 0.13 -0.32 -0.55 8.53 7.79 3k4tA1 ASN 5 HA 0.00 0.07 0.50 -0.75 4.76 4.58 3k4tA1 ASN 5 HB2 0.00 0.07 0.06 -0.04 2.88 2.97 3k4tA1 ASN 5 HB3 0.00 0.04 -0.06 -0.04 2.79 2.73 3k4tA1 ASN 5 HD21 0.00 0.02 -0.00 -0.04 7.03 7.01 3k4tA1 ASN 5 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 3k4tA1 GLN 6 H 0.00 0.46 -0.09 -0.55 8.47 8.29 3k4tA1 GLN 6 HA 0.00 0.02 0.50 -0.75 4.36 4.13 3k4tA1 GLN 6 HB2 0.00 0.07 0.16 -0.04 2.15 2.34 3k4tA1 GLN 6 HB3 0.00 0.10 0.17 -0.04 2.02 2.25 3k4tA1 GLN 6 HG2 0.00 0.00 -0.06 -0.04 2.40 2.30 3k4tA1 GLN 6 HG3 0.00 -0.06 0.06 -0.04 2.39 2.35 3k4tA1 GLN 6 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 3k4tA1 GLN 6 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 3k4tA1 ILE 7 H 0.00 0.44 -0.17 -0.55 8.25 7.96 3k4tA1 ILE 7 HA 0.00 0.01 0.43 -0.75 4.18 3.87 3k4tA1 ILE 7 HB 0.00 0.09 0.14 -0.04 1.89 2.08 3k4tA1 ILE 7 HG12 0.00 -0.03 0.03 -0.04 1.49 1.45 3k4tA1 ILE 7 HG13 0.00 0.14 0.10 -0.04 1.21 1.42 3k4tA1 ILE 7 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 3k4tA1 ILE 7 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 3k4tA1 GLN 8 H 0.00 0.71 0.01 -0.55 8.47 8.65 3k4tA1 GLN 8 HA 0.00 -0.03 0.48 -0.75 4.36 4.06 3k4tA1 GLN 8 HB2 0.00 0.02 0.15 -0.04 2.15 2.28 3k4tA1 GLN 8 HB3 0.00 0.06 0.23 -0.04 2.02 2.27 3k4tA1 GLN 8 HG2 0.00 -0.02 0.00 -0.04 2.40 2.34 3k4tA1 GLN 8 HG3 0.00 0.01 -0.15 -0.04 2.39 2.21 3k4tA1 GLN 8 HE21 0.00 -0.01 0.04 -0.04 6.97 6.97 3k4tA1 GLN 8 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 3k4tA1 LYS 9 H 0.00 0.75 -0.10 -0.55 8.42 8.52 3k4tA1 LYS 9 HA 0.00 -0.01 0.44 -0.75 4.32 4.00 3k4tA1 LYS 9 HB2 0.00 0.16 0.24 -0.04 1.87 2.23 3k4tA1 LYS 9 HB3 0.00 -0.05 -0.03 -0.04 1.79 1.67 3k4tA1 LYS 9 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 3k4tA1 LYS 9 HG3 0.00 0.05 0.01 -0.04 1.46 1.48 3k4tA1 LYS 9 HD2 0.00 0.01 0.02 -0.04 1.69 1.67 3k4tA1 LYS 9 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.62 3k4tA1 LYS 9 HE2 0.00 -0.02 -0.17 -0.04 2.99 2.76 3k4tA1 LYS 9 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.89 3k4tA1 GLU 10 H 0.00 0.60 0.02 -0.55 8.60 8.67 3k4tA1 GLU 10 HA 0.00 0.01 0.43 -0.75 4.29 3.98 3k4tA1 GLU 10 HB2 0.00 0.08 0.13 -0.04 2.09 2.26 3k4tA1 GLU 10 HB3 0.00 -0.05 0.07 -0.04 1.99 1.97 3k4tA1 GLU 10 HG2 0.00 -0.06 0.05 -0.04 2.34 2.28 3k4tA1 GLU 10 HG3 0.00 0.27 0.10 -0.04 2.34 2.67 3k4tA1 VAL 11 H 0.00 0.60 -0.16 -0.55 8.24 8.14 3k4tA1 VAL 11 HA 0.00 0.00 0.51 -0.75 4.13 3.89 3k4tA1 VAL 11 HB 0.00 0.15 0.17 -0.04 2.12 2.40 3k4tA1 VAL 11 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 3k4tA1 VAL 11 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 3k4tA1 SER 12 H 0.00 0.58 -0.06 -0.55 8.46 8.43 3k4tA1 SER 12 HA 0.00 -0.00 0.48 -0.75 4.49 4.21 3k4tA1 SER 12 HB2 0.00 0.21 0.24 -0.04 3.95 4.36 3k4tA1 SER 12 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.84 3k4tA1 GLU 13 H 0.00 0.45 -0.23 -0.55 8.60 8.27 3k4tA1 GLU 13 HA 0.00 0.01 0.45 -0.75 4.29 4.00 3k4tA1 GLU 13 HB2 0.00 0.04 0.11 -0.04 2.09 2.20 3k4tA1 GLU 13 HB3 0.00 0.09 0.18 -0.04 1.99 2.22 3k4tA1 GLU 13 HG2 0.00 -0.01 -0.19 -0.04 2.34 2.10 3k4tA1 GLU 13 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 3k4tA1 ILE 14 H 0.00 0.62 -0.01 -0.55 8.25 8.30 3k4tA1 ILE 14 HA 0.00 0.00 0.50 -0.75 4.18 3.92 3k4tA1 ILE 14 HB 0.00 0.13 0.22 -0.04 1.89 2.20 3k4tA1 ILE 14 HG12 0.00 -0.06 0.07 -0.04 1.49 1.46 3k4tA1 ILE 14 HG13 0.00 0.12 0.14 -0.04 1.21 1.44 3k4tA1 ILE 14 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.80 3k4tA1 ILE 14 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.80 3k4tA1 LEU 15 H 0.00 0.55 -0.13 -0.55 8.37 8.24 3k4tA1 LEU 15 HA 0.00 -0.01 0.34 -0.75 4.35 3.93 3k4tA1 LEU 15 HB2 0.00 0.05 0.13 -0.04 1.64 1.78 3k4tA1 LEU 15 HB3 0.00 0.10 0.09 -0.04 1.64 1.79 3k4tA1 LEU 15 HG 0.00 -0.01 -0.10 -0.04 1.64 1.49 3k4tA1 LEU 15 HD13 0.00 -0.02 0.05 -0.04 0.93 0.93 3k4tA1 LEU 15 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 3k4tA1 SER 16 H 0.00 0.55 -0.08 -0.55 8.46 8.38 3k4tA1 SER 16 HA 0.00 0.02 0.67 -0.75 4.49 4.43 3k4tA1 SER 16 HB2 0.00 -0.06 0.11 -0.04 3.95 3.95 3k4tA1 SER 16 HB3 0.00 0.21 0.19 -0.04 3.93 4.29 3k4tA1 ASP 17 H 0.00 0.51 -0.24 -0.55 8.40 8.13 3k4tA1 ASP 17 HA 0.00 -0.02 0.22 -0.75 4.63 4.08 3k4tA1 ASP 17 HB2 0.00 0.24 0.32 -0.04 2.71 3.23 3k4tA1 ASP 17 HB3 0.00 -0.09 0.02 -0.04 2.70 2.59 3k4tA1 GLN 18 H 0.00 0.38 -0.26 -0.55 8.47 8.04 3k4tA1 GLN 18 HA 0.00 0.00 0.38 -0.75 4.36 3.99 3k4tA1 GLN 18 HB2 0.00 0.20 0.12 -0.04 2.15 2.43 3k4tA1 GLN 18 HB3 0.00 -0.07 0.02 -0.04 2.02 1.93 3k4tA1 GLN 18 HG2 0.00 -0.05 0.04 -0.04 2.40 2.35 3k4tA1 GLN 18 HG3 0.00 0.09 0.07 -0.04 2.39 2.51 3k4tA1 GLN 18 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 3k4tA1 GLN 18 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 3k4tA1 LYS 19 H 0.00 0.45 -0.25 -0.55 8.42 8.06 3k4tA1 LYS 19 HA 0.00 -0.02 0.24 -0.75 4.32 3.79 3k4tA1 LYS 19 HB2 0.00 0.21 0.17 -0.04 1.87 2.21 3k4tA1 LYS 19 HB3 0.00 -0.02 0.05 -0.04 1.79 1.77 3k4tA1 LYS 19 HG2 0.00 -0.06 0.08 -0.04 1.46 1.44 3k4tA1 LYS 19 HG3 0.00 0.13 0.13 -0.04 1.46 1.68 3k4tA1 LYS 19 HD2 0.00 -0.00 0.04 -0.04 1.69 1.68 3k4tA1 LYS 19 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 3k4tA1 LYS 19 HE2 0.00 -0.01 0.04 -0.04 2.99 2.97 3k4tA1 LYS 19 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 3k4tA1 SER 20 H 0.00 0.37 -0.33 -0.55 8.46 7.95 3k4tA1 SER 20 HA 0.00 0.10 0.84 -0.75 4.49 4.68 3k4tA1 SER 20 HB2 0.00 -0.01 0.05 -0.04 3.95 3.94 3k4tA1 SER 20 HB3 0.00 -0.01 0.09 -0.04 3.93 3.98 3k4tA1 MET 21 H 0.00 0.38 -0.04 -0.55 8.47 8.26 3k4tA1 MET 21 HA 0.00 0.05 0.67 -0.75 4.52 4.49 3k4tA1 MET 21 HB2 0.00 0.08 0.16 -0.04 2.15 2.34 3k4tA1 MET 21 HB3 0.00 0.06 0.26 -0.04 2.03 2.31 3k4tA1 MET 21 HG2 0.00 -0.05 -0.05 -0.04 2.63 2.49 3k4tA1 MET 21 HG3 0.00 -0.01 0.07 -0.04 2.56 2.58 3k4tA1 MET 21 HE3 0.00 0.00 -0.05 -0.04 2.10 2.02 3k4tA1 LYS 22 H 0.00 0.89 0.17 -0.55 8.42 8.92 3k4tA1 LYS 22 HA 0.00 0.01 0.53 -0.75 4.32 4.10 3k4tA1 LYS 22 HB2 0.00 0.09 0.08 -0.04 1.87 2.00 3k4tA1 LYS 22 HB3 0.00 -0.00 -0.03 -0.04 1.79 1.71 3k4tA1 LYS 22 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 3k4tA1 LYS 22 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 3k4tA1 LYS 22 HD2 0.00 -0.01 -0.11 -0.04 1.69 1.53 3k4tA1 LYS 22 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 3k4tA1 LYS 22 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 3k4tA1 LYS 22 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 3k4tA1 ALA 23 H 0.00 0.27 -0.42 -0.55 8.40 7.71 3k4tA1 ALA 23 HA 0.00 0.03 0.41 -0.75 4.34 4.02 3k4tA1 ALA 23 HB3 0.00 0.06 0.12 -0.04 1.41 1.55 3k4tA1 ASP 24 H 0.00 0.28 -0.44 -0.55 8.40 7.69 3k4tA1 ASP 24 HA 0.00 0.07 0.64 -0.75 4.63 4.59 3k4tA1 ASP 24 HB2 0.00 0.15 0.24 -0.04 2.71 3.06 3k4tA1 ASP 24 HB3 0.00 -0.05 0.03 -0.04 2.70 2.64 3k4tA1 ILE 25 H 0.00 0.58 0.06 -0.55 8.25 8.34 3k4tA1 ILE 25 HA 0.00 0.02 0.47 -0.75 4.18 3.92 3k4tA1 ILE 25 HB 0.00 0.07 0.15 -0.04 1.89 2.06 3k4tA1 ILE 25 HG12 0.00 -0.04 0.06 -0.04 1.49 1.47 3k4tA1 ILE 25 HG13 0.00 0.18 0.12 -0.04 1.21 1.47 3k4tA1 ILE 25 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 3k4tA1 ILE 25 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 3k4tA1 LYS 26 H 0.00 0.55 -0.24 -0.55 8.42 8.18 3k4tA1 LYS 26 HA 0.00 0.01 0.50 -0.75 4.32 4.07 3k4tA1 LYS 26 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 3k4tA1 LYS 26 HB3 0.00 0.14 0.11 -0.04 1.79 2.00 3k4tA1 LYS 26 HG2 0.00 0.01 -0.18 -0.04 1.46 1.25 3k4tA1 LYS 26 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 3k4tA1 LYS 26 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 3k4tA1 LYS 26 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 3k4tA1 LYS 26 HE2 0.00 0.01 -0.02 -0.04 2.99 2.93 3k4tA1 LYS 26 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 3k4tA1 ALA 27 H 0.00 0.37 -0.24 -0.55 8.40 7.98 3k4tA1 ALA 27 HA 0.00 0.01 0.38 -0.75 4.34 3.98 3k4tA1 ALA 27 HB3 0.00 0.05 0.15 -0.04 1.41 1.57 3k4tA1 ILE 28 H 0.00 0.47 -0.22 -0.55 8.25 7.95 3k4tA1 ILE 28 HA 0.00 0.05 0.53 -0.75 4.18 4.01 3k4tA1 ILE 28 HB 0.00 0.09 0.14 -0.04 1.89 2.07 3k4tA1 ILE 28 HG12 0.00 -0.04 0.01 -0.04 1.49 1.42 3k4tA1 ILE 28 HG13 0.00 0.17 0.05 -0.04 1.21 1.38 3k4tA1 ILE 28 HG23 0.00 -0.02 0.00 -0.04 0.93 0.87 3k4tA1 ILE 28 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 3k4tA1 LEU 29 H 0.00 0.53 -0.07 -0.55 8.37 8.28 3k4tA1 LEU 29 HA 0.00 0.01 0.61 -0.75 4.35 4.21 3k4tA1 LEU 29 HB2 0.00 0.11 0.21 -0.04 1.64 1.92 3k4tA1 LEU 29 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 3k4tA1 LEU 29 HG 0.00 -0.00 0.04 -0.04 1.64 1.64 3k4tA1 LEU 29 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.87 3k4tA1 LEU 29 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 3k4tA1 GLU 30 H 0.00 0.79 0.01 -0.55 8.60 8.86 3k4tA1 GLU 30 HA 0.00 0.05 0.54 -0.75 4.29 4.13 3k4tA1 GLU 30 HB2 0.00 0.06 0.06 -0.04 2.09 2.17 3k4tA1 GLU 30 HB3 0.00 -0.03 0.05 -0.04 1.99 1.96 3k4tA1 GLU 30 HG2 0.00 -0.04 0.00 -0.04 2.34 2.26 3k4tA1 GLU 30 HG3 0.00 0.08 -0.02 -0.04 2.34 2.36 3k4tA1 LEU 31 H 0.00 0.21 -0.63 -0.55 8.37 7.40 3k4tA1 LEU 31 HA 0.00 0.12 0.63 -0.75 4.35 4.34 3k4tA1 LEU 31 HB2 0.00 0.24 0.14 -0.04 1.64 1.98 3k4tA1 LEU 31 HB3 0.00 0.03 0.11 -0.04 1.64 1.74 3k4tA1 LEU 31 HG 0.00 -0.03 0.06 -0.04 1.64 1.63 3k4tA1 LEU 31 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 3k4tA1 LEU 31 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 3k4tA1 LEU 32 H 0.00 0.44 0.03 -0.55 8.37 8.30 3k4tA1 LEU 32 HA 0.00 0.05 0.58 -0.75 4.35 4.23 3k4tA1 LEU 32 HB2 0.00 0.05 0.20 -0.04 1.64 1.85 3k4tA1 LEU 32 HB3 0.00 -0.05 0.04 -0.04 1.64 1.58 3k4tA1 LEU 32 HG 0.00 0.19 0.11 -0.04 1.64 1.90 3k4tA1 LEU 32 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 3k4tA1 LEU 32 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 3k4tA1 GLY 33 H 0.00 0.44 -0.18 -0.55 8.43 8.14 3k4tA1 GLY 33 HA2 0.00 0.10 0.60 -0.51 4.01 4.20 3k4tA1 GLY 33 HA3 0.00 0.02 0.34 -0.51 4.01 3.86 3k4tA1 SER 34 H 0.00 0.18 -0.74 -0.55 8.46 7.35 3k4tA1 SER 34 HA 0.00 0.12 0.76 -0.75 4.49 4.62 3k4tA1 SER 34 HB2 0.00 -0.09 0.15 -0.04 3.95 3.97 3k4tA1 SER 34 HB3 0.00 0.18 -0.04 -0.04 3.93 4.03 3k4tA1 GLN 35 H 0.00 0.21 -0.09 -0.55 8.47 8.05 3k4tA1 GLN 35 HA 0.00 0.13 0.88 -0.75 4.36 4.62 3k4tA1 GLN 35 HB2 0.00 -0.05 0.12 -0.04 2.15 2.19 3k4tA1 GLN 35 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 3k4tA1 GLN 35 HG2 0.00 0.14 0.14 -0.04 2.40 2.64 3k4tA1 GLN 35 HG3 0.00 0.01 -0.07 -0.04 2.39 2.29 3k4tA1 GLN 35 HE21 0.00 -0.07 0.02 -0.04 6.97 6.88 3k4tA1 GLN 35 HE22 0.00 -0.00 0.08 -0.04 7.69 7.73 3k4tA1 ASN 36 H 0.00 0.07 0.11 -0.55 8.53 8.17 3k4tA1 ASN 36 HA 0.00 0.13 0.52 -0.75 4.76 4.66 3k4tA1 ASN 36 HB2 0.00 -0.03 0.06 -0.04 2.88 2.87 3k4tA1 ASN 36 HB3 0.00 -0.01 0.08 -0.04 2.79 2.82 3k4tA1 ASN 36 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 3k4tA1 ASN 36 HD22 0.00 -0.03 0.01 -0.04 7.74 7.68 3k4tA1 PRO 37 HA 0.00 0.15 0.58 -0.51 4.44 4.67 3k4tA1 PRO 37 HB2 0.00 -0.22 0.04 -0.04 2.28 2.05 3k4tA1 PRO 37 HB3 0.00 0.05 0.15 -0.04 2.02 2.18 3k4tA1 PRO 37 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 3k4tA1 PRO 37 HG3 0.00 0.14 0.10 -0.04 2.03 2.24 3k4tA1 PRO 37 HD2 0.00 0.03 0.21 -0.04 3.68 3.88 3k4tA1 PRO 37 HD3 0.00 0.27 0.22 -0.04 3.65 4.09 3k4tA1 ILE 38 H 0.00 0.18 0.19 -0.55 8.25 8.07 3k4tA1 ILE 38 HA 0.00 0.18 0.45 -0.75 4.18 4.06 3k4tA1 ILE 38 HB 0.00 -0.02 0.12 -0.04 1.89 1.95 3k4tA1 ILE 38 HG12 0.00 0.08 0.06 -0.04 1.49 1.59 3k4tA1 ILE 38 HG13 0.00 -0.05 0.17 -0.04 1.21 1.29 3k4tA1 ILE 38 HG23 0.00 0.01 0.01 -0.04 0.93 0.92 3k4tA1 ILE 38 HD13 0.00 0.02 0.06 -0.04 0.88 0.92 3k4tA1 LYS 39 H 0.00 0.13 0.01 -0.55 8.42 8.00 3k4tA1 LYS 39 HA 0.00 0.09 0.37 -0.75 4.32 4.03 3k4tA1 LYS 39 HB2 0.00 0.03 0.12 -0.04 1.87 1.97 3k4tA1 LYS 39 HB3 0.00 0.01 0.05 -0.04 1.79 1.81 3k4tA1 LYS 39 HG2 0.00 0.01 -0.09 -0.04 1.46 1.34 3k4tA1 LYS 39 HG3 0.00 0.01 0.05 -0.04 1.46 1.49 3k4tA1 LYS 39 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 3k4tA1 LYS 39 HD3 0.00 0.01 -0.01 -0.04 1.68 1.63 3k4tA1 LYS 39 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 3k4tA1 LYS 39 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 3k4tA1 GLU 40 H 0.00 0.08 -0.33 -0.55 8.60 7.81 3k4tA1 GLU 40 HA 0.00 0.10 0.52 -0.75 4.29 4.15 3k4tA1 GLU 40 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 3k4tA1 GLU 40 HB3 0.00 0.10 0.04 -0.04 1.99 2.08 3k4tA1 GLU 40 HG2 0.00 0.03 -0.17 -0.04 2.34 2.16 3k4tA1 GLU 40 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 3k4tA1 SER 41 H 0.00 0.33 -0.24 -0.55 8.46 8.00 3k4tA1 SER 41 HA 0.00 0.06 0.47 -0.75 4.49 4.26 3k4tA1 SER 41 HB2 0.00 0.09 0.19 -0.04 3.95 4.19 3k4tA1 SER 41 HB3 0.00 -0.04 0.03 -0.04 3.93 3.89 3k4tA1 LEU 42 H 0.00 0.65 -0.02 -0.55 8.37 8.46 3k4tA1 LEU 42 HA 0.00 0.03 0.43 -0.75 4.35 4.05 3k4tA1 LEU 42 HB2 0.00 0.07 0.13 -0.04 1.64 1.80 3k4tA1 LEU 42 HB3 0.00 -0.01 -0.04 -0.04 1.64 1.55 3k4tA1 LEU 42 HG 0.00 0.01 0.03 -0.04 1.64 1.63 3k4tA1 LEU 42 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 3k4tA1 LEU 42 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 3k4tA1 GLU 43 H 0.00 0.49 -0.15 -0.55 8.60 8.39 3k4tA1 GLU 43 HA 0.00 0.01 0.53 -0.75 4.29 4.08 3k4tA1 GLU 43 HB2 0.00 0.10 0.20 -0.04 2.09 2.35 3k4tA1 GLU 43 HB3 0.00 -0.02 0.02 -0.04 1.99 1.95 3k4tA1 GLU 43 HG2 0.00 -0.07 0.08 -0.04 2.34 2.31 3k4tA1 GLU 43 HG3 0.00 0.22 0.13 -0.04 2.34 2.65 3k4tA1 THR 44 H 0.00 0.41 -0.28 -0.55 8.28 7.86 3k4tA1 THR 44 HA 0.00 0.01 0.24 -0.75 4.39 3.89 3k4tA1 THR 44 HB 0.00 0.12 0.16 -0.04 4.32 4.55 3k4tA1 THR 44 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 3k4tA1 VAL 45 H 0.00 0.40 -0.15 -0.55 8.24 7.94 3k4tA1 VAL 45 HA 0.00 0.09 0.65 -0.75 4.13 4.12 3k4tA1 VAL 45 HB 0.00 0.06 0.12 -0.04 2.12 2.26 3k4tA1 VAL 45 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 3k4tA1 VAL 45 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 3k4tA1 ALA 46 H 0.00 0.64 0.02 -0.55 8.40 8.51 3k4tA1 ALA 46 HA 0.00 -0.01 0.59 -0.75 4.34 4.17 3k4tA1 ALA 46 HB3 0.00 0.02 0.17 -0.04 1.41 1.55 3k4tA1 ALA 47 H 0.00 0.83 0.01 -0.55 8.40 8.69 3k4tA1 ALA 47 HA 0.00 -0.03 0.40 -0.75 4.34 3.96 3k4tA1 ALA 47 HB3 0.00 0.02 0.07 -0.04 1.41 1.45 3k4tA1 LYS 48 H 0.00 0.25 -0.49 -0.55 8.42 7.63 3k4tA1 LYS 48 HA 0.00 0.03 0.68 -0.75 4.32 4.28 3k4tA1 LYS 48 HB2 0.00 0.01 0.13 -0.04 1.87 1.97 3k4tA1 LYS 48 HB3 0.00 0.08 0.26 -0.04 1.79 2.09 3k4tA1 LYS 48 HG2 0.00 0.00 -0.06 -0.04 1.46 1.36 3k4tA1 LYS 48 HG3 0.00 -0.07 -0.26 -0.04 1.46 1.09 3k4tA1 LYS 48 HD2 0.00 -0.01 0.04 -0.04 1.69 1.67 3k4tA1 LYS 48 HD3 0.00 0.01 0.02 -0.04 1.68 1.66 3k4tA1 LYS 48 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 3k4tA1 LYS 48 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.91 3k4tA1 ILE 49 H 0.00 0.66 0.09 -0.55 8.25 8.45 3k4tA1 ILE 49 HA 0.00 0.00 0.53 -0.75 4.18 3.96 3k4tA1 ILE 49 HB 0.00 0.08 0.29 -0.04 1.89 2.22 3k4tA1 ILE 49 HG12 0.00 -0.05 0.07 -0.04 1.49 1.47 3k4tA1 ILE 49 HG13 0.00 0.12 0.16 -0.04 1.21 1.44 3k4tA1 ILE 49 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.82 3k4tA1 ILE 49 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.80 3k4tA1 VAL 50 H 0.00 0.66 0.03 -0.55 8.24 8.38 3k4tA1 VAL 50 HA 0.00 -0.02 0.34 -0.75 4.13 3.69 3k4tA1 VAL 50 HB 0.00 -0.03 0.03 -0.04 2.12 2.08 3k4tA1 VAL 50 HG13 0.00 0.00 0.03 -0.04 0.97 0.96 3k4tA1 VAL 50 HG23 0.00 0.10 0.01 -0.04 0.95 1.02 3k4tA1 ASN 51 H 0.00 0.44 -0.31 -0.55 8.53 8.11 3k4tA1 ASN 51 HA 0.00 0.01 0.53 -0.75 4.76 4.55 3k4tA1 ASN 51 HB2 0.00 0.05 0.16 -0.04 2.88 3.05 3k4tA1 ASN 51 HB3 0.00 0.07 0.24 -0.04 2.79 3.07 3k4tA1 ASN 51 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.90 3k4tA1 ASN 51 HD22 0.00 0.02 0.00 -0.04 7.74 7.73 3k4tA1 ASP 52 H 0.00 0.65 0.02 -0.55 8.40 8.52 3k4tA1 ASP 52 HA 0.00 0.00 0.47 -0.75 4.63 4.34 3k4tA1 ASP 52 HB2 0.00 0.20 0.26 -0.04 2.71 3.13 3k4tA1 ASP 52 HB3 0.00 -0.07 0.04 -0.04 2.70 2.63 3k4tA1 LEU 53 H 0.00 0.59 -0.10 -0.55 8.37 8.32 3k4tA1 LEU 53 HA 0.00 0.02 0.76 -0.75 4.35 4.38 3k4tA1 LEU 53 HB2 0.00 0.08 0.10 -0.04 1.64 1.78 3k4tA1 LEU 53 HB3 0.00 -0.05 0.04 -0.04 1.64 1.59 3k4tA1 LEU 53 HG 0.00 0.09 0.04 -0.04 1.64 1.73 3k4tA1 LEU 53 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 3k4tA1 LEU 53 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.83 3k4tA1 THR 54 H 0.00 0.89 0.05 -0.55 8.28 8.66 3k4tA1 THR 54 HA 0.00 -0.05 0.42 -0.75 4.39 4.01 3k4tA1 THR 54 HB 0.00 0.07 0.18 -0.04 4.32 4.53 3k4tA1 THR 54 HG23 0.00 -0.03 0.03 -0.04 1.22 1.18 3k4tA1 LYS 55 H 0.00 0.28 -0.68 -0.55 8.42 7.46 3k4tA1 LYS 55 HA 0.00 0.12 0.84 -0.75 4.32 4.53 3k4tA1 LYS 55 HB2 0.00 0.13 0.17 -0.04 1.87 2.13 3k4tA1 LYS 55 HB3 0.00 -0.05 0.00 -0.04 1.79 1.70 3k4tA1 LYS 55 HG2 0.00 -0.03 0.02 -0.04 1.46 1.40 3k4tA1 LYS 55 HG3 0.00 0.06 -0.04 -0.04 1.46 1.44 3k4tA1 LYS 55 HD2 0.00 0.00 -0.05 -0.04 1.69 1.60 3k4tA1 LYS 55 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.61 3k4tA1 LYS 55 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3k4tA1 LYS 55 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.92 3k4tA1 LEU 56 H 0.00 0.46 0.15 -0.55 8.37 8.43 3k4tA1 LEU 56 HA 0.00 0.03 0.40 -0.75 4.35 4.03 3k4tA1 LEU 56 HB2 0.00 0.04 0.19 -0.04 1.64 1.83 3k4tA1 LEU 56 HB3 0.00 0.04 0.23 -0.04 1.64 1.87 3k4tA1 LEU 56 HG 0.00 -0.03 -0.15 -0.04 1.64 1.43 3k4tA1 LEU 56 HD13 0.00 -0.01 0.07 -0.04 0.93 0.95 3k4tA1 LEU 56 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 3k4tA1 ILE 57 H 0.00 0.60 -0.09 -0.55 8.25 8.22 3k4tA1 ILE 57 HA 0.00 -0.00 0.59 -0.75 4.18 4.01 3k4tA1 ILE 57 HB 0.00 0.10 0.04 -0.04 1.89 1.98 3k4tA1 ILE 57 HG12 0.00 -0.05 0.03 -0.04 1.49 1.43 3k4tA1 ILE 57 HG13 0.00 0.06 0.08 -0.04 1.21 1.31 3k4tA1 ILE 57 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 3k4tA1 ILE 57 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 3k4tA1 ASN 58 H 0.00 0.30 -0.36 -0.55 8.53 7.92 3k4tA1 ASN 58 HA 0.00 0.06 0.66 -0.75 4.76 4.72 3k4tA1 ASN 58 HB2 0.00 0.15 0.19 -0.04 2.88 3.18 3k4tA1 ASN 58 HB3 0.00 -0.06 0.10 -0.04 2.79 2.79 3k4tA1 ASN 58 HD21 0.00 -0.12 0.07 -0.04 7.03 6.94 3k4tA1 ASN 58 HD22 0.00 0.02 0.11 -0.04 7.74 7.83 3k4tA1 ASP 59 H 0.00 0.28 -0.30 -0.55 8.40 7.83 3k4tA1 ASP 59 HA 0.00 0.00 0.45 -0.75 4.63 4.32 3k4tA1 ASP 59 HB2 0.00 -0.02 0.17 -0.04 2.71 2.81 3k4tA1 ASP 59 HB3 0.00 0.19 0.16 -0.04 2.70 3.01 3k4tA1 CYS 60 H 0.00 0.26 -0.34 -0.55 8.50 7.88 3k4tA1 CYS 60 HA 0.00 0.01 0.31 -0.75 4.58 4.14 3k4tA1 CYS 60 HB2 0.00 0.24 -0.01 -0.04 2.97 3.15 3k4tA1 CYS 60 HB3 0.00 -0.19 0.18 -0.04 2.97 2.91 3k4tA1 PRO 61 HA 0.00 0.12 0.34 -0.51 4.44 4.40 3k4tA1 PRO 61 HB2 0.00 0.01 -0.00 -0.04 2.28 2.24 3k4tA1 PRO 61 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 3k4tA1 PRO 61 HG2 0.00 -0.03 0.09 -0.04 2.03 2.04 3k4tA1 PRO 61 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 3k4tA1 PRO 61 HD2 0.00 0.09 0.22 -0.04 3.68 3.94 3k4tA1 PRO 61 HD3 0.00 0.28 0.12 -0.04 3.65 4.01 3k4tA1 CYS 62 H 0.00 0.14 -0.25 -0.55 8.50 7.85 3k4tA1 CYS 62 HA 0.00 0.08 0.37 -0.75 4.58 4.28 3k4tA1 CYS 62 HB2 0.00 0.05 0.00 -0.04 2.97 2.98 3k4tA1 CYS 62 HB3 0.00 0.00 0.09 -0.04 2.97 3.03 3k4tA1 ASN 63 H 0.00 0.46 -0.41 -0.55 8.53 8.03 3k4tA1 ASN 63 HA 0.00 0.04 0.44 -0.75 4.76 4.48 3k4tA1 ASN 63 HB2 0.00 0.31 0.16 -0.04 2.88 3.30 3k4tA1 ASN 63 HB3 0.00 -0.02 -0.01 -0.04 2.79 2.72 3k4tA1 ASN 63 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 3k4tA1 ASN 63 HD22 0.00 0.05 0.03 -0.04 7.74 7.78 3k4tA1 LYS 64 H 0.00 0.34 -0.16 -0.55 8.42 8.05 3k4tA1 LYS 64 HA 0.00 0.07 0.29 -0.75 4.32 3.92 3k4tA1 LYS 64 HB2 0.00 0.11 0.15 -0.04 1.87 2.09 3k4tA1 LYS 64 HB3 0.00 -0.05 0.15 -0.04 1.79 1.86 3k4tA1 LYS 64 HG2 0.00 -0.04 -0.14 -0.04 1.46 1.23 3k4tA1 LYS 64 HG3 0.00 0.03 0.01 -0.04 1.46 1.46 3k4tA1 LYS 64 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 3k4tA1 LYS 64 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 3k4tA1 LYS 64 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 3k4tA1 LYS 64 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3k4tA1 GLU 65 H 0.00 0.21 -0.05 -0.55 8.60 8.21 3k4tA1 GLU 65 HA 0.00 0.05 0.27 -0.75 4.29 3.86 3k4tA1 GLU 65 HB2 0.00 0.01 0.12 -0.04 2.09 2.18 3k4tA1 GLU 65 HB3 0.00 0.05 0.07 -0.04 1.99 2.07 3k4tA1 GLU 65 HG2 0.00 0.00 -0.07 -0.04 2.34 2.24 3k4tA1 GLU 65 HG3 0.00 0.00 0.06 -0.04 2.34 2.36 3k4tA1 ILE 66 H 0.00 0.24 -0.26 -0.55 8.25 7.68 3k4tA1 ILE 66 HA 0.00 0.04 0.58 -0.75 4.18 4.05 3k4tA1 ILE 66 HB 0.00 0.14 0.11 -0.04 1.89 2.10 3k4tA1 ILE 66 HG12 0.00 -0.03 0.03 -0.04 1.49 1.45 3k4tA1 ILE 66 HG13 0.00 -0.04 0.06 -0.04 1.21 1.19 3k4tA1 ILE 66 HG23 0.00 -0.01 -0.04 -0.04 0.93 0.84 3k4tA1 ILE 66 HD13 0.00 0.01 0.00 -0.04 0.88 0.85 3k4tA1 LEU 67 H 0.00 0.62 0.02 -0.55 8.37 8.46 3k4tA1 LEU 67 HA 0.00 0.01 0.59 -0.75 4.35 4.20 3k4tA1 LEU 67 HB2 0.00 0.10 0.11 -0.04 1.64 1.81 3k4tA1 LEU 67 HB3 0.00 -0.06 0.06 -0.04 1.64 1.59 3k4tA1 LEU 67 HG 0.00 0.10 0.08 -0.04 1.64 1.78 3k4tA1 LEU 67 HD13 0.00 -0.03 -0.09 -0.04 0.93 0.77 3k4tA1 LEU 67 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 3k4tA1 GLU 68 H 0.00 0.49 -0.19 -0.55 8.60 8.35 3k4tA1 GLU 68 HA 0.00 0.02 0.56 -0.75 4.29 4.12 3k4tA1 GLU 68 HB2 0.00 0.28 0.23 -0.04 2.09 2.56 3k4tA1 GLU 68 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.89 3k4tA1 GLU 68 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 3k4tA1 GLU 68 HG3 0.00 0.07 -0.11 -0.04 2.34 2.25 3k4tA1 ALA 69 H 0.00 0.40 -0.04 -0.55 8.40 8.21 3k4tA1 ALA 69 HA 0.00 0.05 0.48 -0.75 4.34 4.11 3k4tA1 ALA 69 HB3 0.00 -0.00 0.13 -0.04 1.41 1.49 3k4tA1 LEU 70 H 0.00 0.57 -0.03 -0.55 8.37 8.36 3k4tA1 LEU 70 HA 0.00 0.05 0.59 -0.75 4.35 4.24 3k4tA1 LEU 70 HB2 0.00 -0.01 0.11 -0.04 1.64 1.70 3k4tA1 LEU 70 HB3 0.00 -0.03 0.08 -0.04 1.64 1.64 3k4tA1 LEU 70 HG 0.00 0.16 0.06 -0.04 1.64 1.81 3k4tA1 LEU 70 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 3k4tA1 LEU 70 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 3k4tA1 GLY 71 H 0.00 0.23 -0.70 -0.55 8.43 7.41 3k4tA1 GLY 71 HA2 0.00 0.09 0.15 -0.51 4.01 3.74 3k4tA1 GLY 71 HA3 0.00 0.06 0.28 -0.51 4.01 3.84