============================================================================= 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 ============================================================================= 2k6iA1 MET 1 H 0.00 0.00 0.06 -0.55 8.47 7.99 2k6iA1 MET 1 HA 0.00 -0.02 0.21 -0.75 4.52 3.96 2k6iA1 MET 1 HB2 0.00 0.01 0.05 -0.04 2.15 2.17 2k6iA1 MET 1 HB3 0.00 -0.15 0.08 -0.04 2.03 1.92 2k6iA1 MET 1 HG2 0.00 -0.02 -0.04 -0.04 2.63 2.53 2k6iA1 MET 1 HG3 0.00 0.00 -0.26 -0.04 2.56 2.26 2k6iA1 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.04 2k6iA1 GLY 2 H 0.00 0.04 0.01 -0.55 8.43 7.93 2k6iA1 GLY 2 HA2 0.00 0.25 0.80 -0.51 4.01 4.55 2k6iA1 GLY 2 HA3 0.00 -0.03 0.36 -0.51 4.01 3.83 2k6iA1 VAL 3 H 0.00 0.18 0.18 -0.55 8.24 8.04 2k6iA1 VAL 3 HA 0.00 0.24 0.96 -0.75 4.13 4.57 2k6iA1 VAL 3 HB 0.00 0.00 -0.04 -0.04 2.12 2.05 2k6iA1 VAL 3 HG13 0.00 0.02 -0.15 -0.04 0.97 0.81 2k6iA1 VAL 3 HG23 0.00 0.00 0.02 -0.04 0.95 0.94 2k6iA1 SER 4 H 0.00 0.24 0.10 -0.55 8.46 8.26 2k6iA1 SER 4 HA 0.00 0.12 0.77 -0.75 4.49 4.62 2k6iA1 SER 4 HB2 0.00 -0.02 0.14 -0.04 3.95 4.02 2k6iA1 SER 4 HB3 0.00 0.06 0.09 -0.04 3.93 4.04 2k6iA1 VAL 5 H 0.00 0.41 0.06 -0.55 8.24 8.16 2k6iA1 VAL 5 HA 0.00 0.21 0.94 -0.75 4.13 4.53 2k6iA1 VAL 5 HB 0.00 -0.09 0.21 -0.04 2.12 2.19 2k6iA1 VAL 5 HG13 0.00 0.05 -0.19 -0.04 0.97 0.79 2k6iA1 VAL 5 HG23 0.00 0.04 -0.07 -0.04 0.95 0.88 2k6iA1 MET 6 H 0.00 0.16 -0.07 -0.55 8.47 8.02 2k6iA1 MET 6 HA 0.00 0.12 0.41 -0.75 4.52 4.30 2k6iA1 MET 6 HB2 0.00 0.00 0.07 -0.04 2.15 2.18 2k6iA1 MET 6 HB3 0.00 0.01 0.06 -0.04 2.03 2.06 2k6iA1 MET 6 HG2 0.00 0.06 0.07 -0.04 2.63 2.72 2k6iA1 MET 6 HG3 0.00 -0.07 0.11 -0.04 2.56 2.56 2k6iA1 MET 6 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 2k6iA1 GLU 7 H 0.00 -0.02 -0.37 -0.55 8.60 7.66 2k6iA1 GLU 7 HA 0.00 0.37 0.88 -0.75 4.29 4.78 2k6iA1 GLU 7 HB2 0.00 -0.03 0.01 -0.04 2.09 2.03 2k6iA1 GLU 7 HB3 0.00 -0.02 0.03 -0.04 1.99 1.95 2k6iA1 GLU 7 HG2 0.00 0.04 -0.23 -0.04 2.34 2.11 2k6iA1 GLU 7 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 2k6iA1 ALA 8 H 0.00 -0.13 -0.14 -0.55 8.40 7.58 2k6iA1 ALA 8 HA 0.00 0.11 0.37 -0.75 4.34 4.07 2k6iA1 ALA 8 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2k6iA1 ILE 9 H 0.00 0.52 -0.01 -0.55 8.25 8.21 2k6iA1 ILE 9 HA 0.00 0.05 0.39 -0.75 4.18 3.87 2k6iA1 ILE 9 HB 0.00 0.02 0.03 -0.04 1.89 1.90 2k6iA1 ILE 9 HG12 0.00 0.04 0.12 -0.04 1.49 1.61 2k6iA1 ILE 9 HG13 0.00 -0.04 0.01 -0.04 1.21 1.13 2k6iA1 ILE 9 HG23 0.00 -0.01 0.00 -0.04 0.93 0.88 2k6iA1 ILE 9 HD13 0.00 0.00 0.00 -0.04 0.88 0.85 2k6iA1 LYS 10 H 0.00 0.14 -0.64 -0.55 8.42 7.37 2k6iA1 LYS 10 HA 0.00 0.12 0.57 -0.75 4.32 4.25 2k6iA1 LYS 10 HB2 0.00 -0.01 -0.13 -0.04 1.87 1.68 2k6iA1 LYS 10 HB3 0.00 -0.23 0.01 -0.04 1.79 1.52 2k6iA1 LYS 10 HG2 0.00 0.30 0.05 -0.04 1.46 1.77 2k6iA1 LYS 10 HG3 0.00 -0.05 -0.00 -0.04 1.46 1.37 2k6iA1 LYS 10 HD2 0.00 -0.03 0.04 -0.04 1.69 1.67 2k6iA1 LYS 10 HD3 0.00 -0.16 0.14 -0.04 1.68 1.62 2k6iA1 LYS 10 HE2 0.00 0.04 0.10 -0.04 2.99 3.09 2k6iA1 LYS 10 HE3 0.00 -0.03 0.05 -0.04 2.99 2.97 2k6iA1 GLU 11 H 0.00 0.21 0.09 -0.55 8.60 8.35 2k6iA1 GLU 11 HA 0.00 0.16 0.82 -0.75 4.29 4.52 2k6iA1 GLU 11 HB2 0.00 0.08 0.10 -0.04 2.09 2.23 2k6iA1 GLU 11 HB3 0.00 0.01 0.14 -0.04 1.99 2.09 2k6iA1 GLU 11 HG2 0.00 -0.05 0.14 -0.04 2.34 2.40 2k6iA1 GLU 11 HG3 0.00 0.02 0.05 -0.04 2.34 2.38 2k6iA1 VAL 12 H 0.00 0.14 -0.55 -0.55 8.24 7.28 2k6iA1 VAL 12 HA 0.00 0.19 0.49 -0.75 4.13 4.06 2k6iA1 VAL 12 HB 0.00 -0.12 0.03 -0.04 2.12 1.99 2k6iA1 VAL 12 HG13 0.00 0.02 0.00 -0.04 0.97 0.95 2k6iA1 VAL 12 HG23 0.00 0.02 -0.00 -0.04 0.95 0.93 2k6iA1 LYS 13 H 0.00 0.19 -0.16 -0.55 8.42 7.89 2k6iA1 LYS 13 HA 0.00 0.01 0.29 -0.75 4.32 3.86 2k6iA1 LYS 13 HB2 0.00 0.31 -0.13 -0.04 1.87 2.01 2k6iA1 LYS 13 HB3 0.00 -0.11 0.20 -0.04 1.79 1.84 2k6iA1 LYS 13 HG2 0.00 0.08 -0.29 -0.04 1.46 1.21 2k6iA1 LYS 13 HG3 0.00 0.06 -0.07 -0.04 1.46 1.40 2k6iA1 LYS 13 HD2 0.00 -0.08 0.03 -0.04 1.69 1.60 2k6iA1 LYS 13 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2k6iA1 LYS 13 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 2k6iA1 LYS 13 HE3 0.00 0.06 -0.01 -0.04 2.99 3.00 2k6iA1 LEU 14 H 0.00 0.10 -0.30 -0.55 8.37 7.62 2k6iA1 LEU 14 HA 0.00 0.15 0.30 -0.75 4.35 4.05 2k6iA1 LEU 14 HB2 0.00 -0.02 0.04 -0.04 1.64 1.61 2k6iA1 LEU 14 HB3 0.00 0.05 -0.00 -0.04 1.64 1.64 2k6iA1 LEU 14 HG 0.00 -0.08 -0.03 -0.04 1.64 1.49 2k6iA1 LEU 14 HD13 0.00 0.02 -0.00 -0.04 0.93 0.90 2k6iA1 LEU 14 HD23 0.00 0.03 -0.01 -0.04 0.89 0.87 2k6iA1 ALA 15 H 0.00 0.05 -0.44 -0.55 8.40 7.47 2k6iA1 ALA 15 HA 0.00 0.09 0.34 -0.75 4.34 4.02 2k6iA1 ALA 15 HB3 0.00 0.03 0.00 -0.04 1.41 1.40 2k6iA1 GLU 16 H 0.00 0.46 -0.28 -0.55 8.60 8.24 2k6iA1 GLU 16 HA 0.00 0.02 0.41 -0.75 4.29 3.97 2k6iA1 GLU 16 HB2 0.00 0.16 0.10 -0.04 2.09 2.30 2k6iA1 GLU 16 HB3 0.00 -0.03 0.07 -0.04 1.99 1.99 2k6iA1 GLU 16 HG2 0.00 -0.10 0.12 -0.04 2.34 2.32 2k6iA1 GLU 16 HG3 0.00 0.05 0.08 -0.04 2.34 2.44 2k6iA1 GLU 17 H 0.00 0.43 -0.32 -0.55 8.60 8.16 2k6iA1 GLU 17 HA 0.00 0.02 0.40 -0.75 4.29 3.96 2k6iA1 GLU 17 HB2 0.00 0.02 0.17 -0.04 2.09 2.24 2k6iA1 GLU 17 HB3 0.00 0.07 0.05 -0.04 1.99 2.07 2k6iA1 GLU 17 HG2 0.00 -0.03 0.02 -0.04 2.34 2.30 2k6iA1 GLU 17 HG3 0.00 -0.02 0.10 -0.04 2.34 2.37 2k6iA1 GLN 18 H 0.00 0.48 -0.44 -0.55 8.47 7.96 2k6iA1 GLN 18 HA 0.00 0.08 0.56 -0.75 4.36 4.24 2k6iA1 GLN 18 HB2 0.00 0.16 0.13 -0.04 2.15 2.40 2k6iA1 GLN 18 HB3 0.00 -0.03 0.08 -0.04 2.02 2.03 2k6iA1 GLN 18 HG2 0.00 -0.01 -0.00 -0.04 2.40 2.35 2k6iA1 GLN 18 HG3 0.00 0.04 0.06 -0.04 2.39 2.46 2k6iA1 GLN 18 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 2k6iA1 GLN 18 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.62 2k6iA1 ALA 19 H 0.00 0.36 -0.11 -0.55 8.40 8.10 2k6iA1 ALA 19 HA 0.00 0.10 0.57 -0.75 4.34 4.26 2k6iA1 ALA 19 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 2k6iA1 VAL 20 H 0.00 0.40 -0.12 -0.55 8.24 7.97 2k6iA1 VAL 20 HA 0.00 0.12 0.64 -0.75 4.13 4.13 2k6iA1 VAL 20 HB 0.00 -0.01 0.05 -0.04 2.12 2.12 2k6iA1 VAL 20 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 2k6iA1 VAL 20 HG23 0.00 0.01 0.06 -0.04 0.95 0.98 2k6iA1 LYS 21 H 0.00 0.39 -0.13 -0.55 8.42 8.12 2k6iA1 LYS 21 HA 0.00 0.07 0.56 -0.75 4.32 4.20 2k6iA1 LYS 21 HB2 0.00 0.23 0.22 -0.04 1.87 2.28 2k6iA1 LYS 21 HB3 0.00 0.03 0.07 -0.04 1.79 1.84 2k6iA1 LYS 21 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 2k6iA1 LYS 21 HG3 0.00 -0.04 0.08 -0.04 1.46 1.46 2k6iA1 LYS 21 HD2 0.00 -0.01 0.03 -0.04 1.69 1.68 2k6iA1 LYS 21 HD3 0.00 -0.03 0.05 -0.04 1.68 1.66 2k6iA1 LYS 21 HE2 0.00 0.07 0.04 -0.04 2.99 3.06 2k6iA1 LYS 21 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2k6iA1 GLU 22 H 0.00 0.25 -0.36 -0.55 8.60 7.94 2k6iA1 GLU 22 HA 0.00 0.10 0.55 -0.75 4.29 4.18 2k6iA1 GLU 22 HB2 0.00 -0.04 0.08 -0.04 2.09 2.09 2k6iA1 GLU 22 HB3 0.00 0.18 0.19 -0.04 1.99 2.32 2k6iA1 GLU 22 HG2 0.00 -0.02 0.21 -0.04 2.34 2.49 2k6iA1 GLU 22 HG3 0.00 0.00 -0.20 -0.04 2.34 2.11 2k6iA1 ILE 23 H 0.00 0.21 -0.33 -0.55 8.25 7.58 2k6iA1 ILE 23 HA 0.00 0.12 0.63 -0.75 4.18 4.18 2k6iA1 ILE 23 HB 0.00 -0.04 0.07 -0.04 1.89 1.88 2k6iA1 ILE 23 HG12 0.00 0.04 0.14 -0.04 1.49 1.63 2k6iA1 ILE 23 HG13 0.00 -0.08 0.21 -0.04 1.21 1.30 2k6iA1 ILE 23 HG23 0.00 0.00 0.07 -0.04 0.93 0.96 2k6iA1 ILE 23 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.72 2k6iA1 GLU 24 H 0.00 0.38 -0.20 -0.55 8.60 8.23 2k6iA1 GLU 24 HA 0.00 0.03 0.42 -0.75 4.29 3.98 2k6iA1 GLU 24 HB2 0.00 0.15 0.20 -0.04 2.09 2.39 2k6iA1 GLU 24 HB3 0.00 0.02 0.19 -0.04 1.99 2.16 2k6iA1 GLU 24 HG2 0.00 0.01 -0.01 -0.04 2.34 2.31 2k6iA1 GLU 24 HG3 0.00 -0.05 -0.25 -0.04 2.34 2.00 2k6iA1 GLU 25 H 0.00 0.35 -0.34 -0.55 8.60 8.07 2k6iA1 GLU 25 HA 0.00 -0.01 0.35 -0.75 4.29 3.88 2k6iA1 GLU 25 HB2 0.00 0.10 0.12 -0.04 2.09 2.27 2k6iA1 GLU 25 HB3 0.00 0.14 0.01 -0.04 1.99 2.09 2k6iA1 GLU 25 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 2k6iA1 GLU 25 HG3 0.00 -0.06 -0.08 -0.04 2.34 2.16 2k6iA1 ALA 26 H 0.00 0.27 -0.63 -0.55 8.40 7.49 2k6iA1 ALA 26 HA 0.00 0.02 0.36 -0.75 4.34 3.96 2k6iA1 ALA 26 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 2k6iA1 LYS 27 H 0.00 0.42 -0.18 -0.55 8.42 8.11 2k6iA1 LYS 27 HA 0.00 0.08 0.56 -0.75 4.32 4.21 2k6iA1 LYS 27 HB2 0.00 0.03 0.14 -0.04 1.87 2.00 2k6iA1 LYS 27 HB3 0.00 0.04 0.10 -0.04 1.79 1.89 2k6iA1 LYS 27 HG2 0.00 -0.01 0.07 -0.04 1.46 1.48 2k6iA1 LYS 27 HG3 0.00 0.00 0.02 -0.04 1.46 1.44 2k6iA1 LYS 27 HD2 0.00 -0.02 -0.29 -0.04 1.69 1.34 2k6iA1 LYS 27 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.59 2k6iA1 LYS 27 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2k6iA1 LYS 27 HE3 0.00 0.01 -0.01 -0.04 2.99 2.94 2k6iA1 ASN 28 H 0.00 0.51 0.01 -0.55 8.53 8.50 2k6iA1 ASN 28 HA 0.00 0.02 0.40 -0.75 4.76 4.42 2k6iA1 ASN 28 HB2 0.00 0.05 0.16 -0.04 2.88 3.05 2k6iA1 ASN 28 HB3 0.00 0.02 -0.02 -0.04 2.79 2.74 2k6iA1 ASN 28 HD21 0.00 -0.02 0.00 -0.04 7.03 6.97 2k6iA1 ASN 28 HD22 0.00 0.00 -0.01 -0.04 7.74 7.69 2k6iA1 ARG 29 H 0.00 0.69 -0.14 -0.55 8.46 8.46 2k6iA1 ARG 29 HA 0.00 -0.00 0.38 -0.75 4.34 3.96 2k6iA1 ARG 29 HB2 0.00 0.15 0.03 -0.04 1.90 2.04 2k6iA1 ARG 29 HB3 0.00 -0.05 0.08 -0.04 1.80 1.79 2k6iA1 ARG 29 HG2 0.00 -0.03 0.10 -0.04 1.67 1.70 2k6iA1 ARG 29 HG3 0.00 0.01 -0.04 -0.04 1.67 1.61 2k6iA1 ARG 29 HD2 0.00 -0.03 0.04 -0.04 3.22 3.19 2k6iA1 ARG 29 HD3 0.00 -0.03 0.00 -0.04 3.22 3.15 2k6iA1 ALA 30 H 0.00 0.34 -0.76 -0.55 8.40 7.44 2k6iA1 ALA 30 HA 0.00 0.05 0.55 -0.75 4.34 4.18 2k6iA1 ALA 30 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 2k6iA1 GLU 31 H 0.00 0.51 -0.05 -0.55 8.60 8.51 2k6iA1 GLU 31 HA 0.00 0.02 0.58 -0.75 4.29 4.14 2k6iA1 GLU 31 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 2k6iA1 GLU 31 HB3 0.00 0.05 0.14 -0.04 1.99 2.14 2k6iA1 GLU 31 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 2k6iA1 GLU 31 HG3 0.00 0.19 -0.01 -0.04 2.34 2.48 2k6iA1 GLN 32 H 0.00 0.35 -0.31 -0.55 8.47 7.96 2k6iA1 GLN 32 HA 0.00 0.03 0.34 -0.75 4.36 3.98 2k6iA1 GLN 32 HB2 0.00 0.26 0.10 -0.04 2.15 2.47 2k6iA1 GLN 32 HB3 0.00 -0.02 0.05 -0.04 2.02 2.00 2k6iA1 GLN 32 HG2 0.00 0.12 0.02 -0.04 2.40 2.49 2k6iA1 GLN 32 HG3 0.00 -0.02 0.03 -0.04 2.39 2.36 2k6iA1 GLN 32 HE21 0.00 0.01 0.05 -0.04 6.97 6.99 2k6iA1 GLN 32 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2k6iA1 ILE 33 H 0.00 0.23 -0.60 -0.55 8.25 7.32 2k6iA1 ILE 33 HA 0.00 0.15 0.71 -0.75 4.18 4.29 2k6iA1 ILE 33 HB 0.00 0.10 0.15 -0.04 1.89 2.09 2k6iA1 ILE 33 HG12 0.00 -0.01 0.02 -0.04 1.49 1.46 2k6iA1 ILE 33 HG13 0.00 -0.01 -0.08 -0.04 1.21 1.08 2k6iA1 ILE 33 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 2k6iA1 ILE 33 HD13 0.00 -0.01 0.08 -0.04 0.88 0.91 2k6iA1 LYS 34 H 0.00 0.32 0.08 -0.55 8.42 8.27 2k6iA1 LYS 34 HA 0.00 0.05 0.43 -0.75 4.32 4.05 2k6iA1 LYS 34 HB2 0.00 0.04 0.12 -0.04 1.87 1.99 2k6iA1 LYS 34 HB3 0.00 -0.02 0.11 -0.04 1.79 1.84 2k6iA1 LYS 34 HG2 0.00 -0.03 0.09 -0.04 1.46 1.48 2k6iA1 LYS 34 HG3 0.00 0.29 0.22 -0.04 1.46 1.93 2k6iA1 LYS 34 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2k6iA1 LYS 34 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 2k6iA1 LYS 34 HE2 0.00 0.05 0.03 -0.04 2.99 3.03 2k6iA1 LYS 34 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2k6iA1 ALA 35 H 0.00 0.54 -0.44 -0.55 8.40 7.95 2k6iA1 ALA 35 HA 0.00 -0.01 0.37 -0.75 4.34 3.94 2k6iA1 ALA 35 HB3 0.00 0.05 -0.00 -0.04 1.41 1.42 2k6iA1 GLU 36 H 0.00 0.49 -0.46 -0.55 8.60 8.08 2k6iA1 GLU 36 HA 0.00 0.02 0.37 -0.75 4.29 3.92 2k6iA1 GLU 36 HB2 0.00 0.10 0.11 -0.04 2.09 2.26 2k6iA1 GLU 36 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 2k6iA1 GLU 36 HG2 0.00 -0.06 0.09 -0.04 2.34 2.33 2k6iA1 GLU 36 HG3 0.00 0.11 0.18 -0.04 2.34 2.58 2k6iA1 ALA 37 H 0.00 0.43 -0.34 -0.55 8.40 7.95 2k6iA1 ALA 37 HA 0.00 0.06 0.48 -0.75 4.34 4.13 2k6iA1 ALA 37 HB3 0.00 0.01 0.11 -0.04 1.41 1.48 2k6iA1 ILE 38 H 0.00 0.34 -0.20 -0.55 8.25 7.84 2k6iA1 ILE 38 HA 0.00 0.08 0.65 -0.75 4.18 4.16 2k6iA1 ILE 38 HB 0.00 0.12 0.12 -0.04 1.89 2.09 2k6iA1 ILE 38 HG12 0.00 -0.01 0.01 -0.04 1.49 1.45 2k6iA1 ILE 38 HG13 0.00 -0.03 -0.07 -0.04 1.21 1.07 2k6iA1 ILE 38 HG23 0.00 -0.02 0.00 -0.04 0.93 0.88 2k6iA1 ILE 38 HD13 0.00 0.05 -0.03 -0.04 0.88 0.85 2k6iA1 GLU 39 H 0.00 0.48 -0.16 -0.55 8.60 8.37 2k6iA1 GLU 39 HA 0.00 0.01 0.34 -0.75 4.29 3.89 2k6iA1 GLU 39 HB2 0.00 0.23 0.15 -0.04 2.09 2.43 2k6iA1 GLU 39 HB3 0.00 -0.04 0.02 -0.04 1.99 1.94 2k6iA1 GLU 39 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 2k6iA1 GLU 39 HG3 0.00 0.06 -0.15 -0.04 2.34 2.21 2k6iA1 GLU 40 H 0.00 0.21 -0.75 -0.55 8.60 7.51 2k6iA1 GLU 40 HA 0.00 0.08 0.52 -0.75 4.29 4.13 2k6iA1 GLU 40 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 2k6iA1 GLU 40 HB3 0.00 0.14 0.09 -0.04 1.99 2.17 2k6iA1 GLU 40 HG2 0.00 0.02 -0.19 -0.04 2.34 2.12 2k6iA1 GLU 40 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 2k6iA1 ALA 41 H 0.00 0.25 -0.11 -0.55 8.40 7.99 2k6iA1 ALA 41 HA 0.00 0.11 0.33 -0.75 4.34 4.02 2k6iA1 ALA 41 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2k6iA1 LYS 42 H 0.00 0.20 -0.74 -0.55 8.42 7.32 2k6iA1 LYS 42 HA 0.00 0.01 0.28 -0.75 4.32 3.85 2k6iA1 LYS 42 HB2 0.00 0.29 0.07 -0.04 1.87 2.19 2k6iA1 LYS 42 HB3 0.00 -0.03 -0.06 -0.04 1.79 1.65 2k6iA1 LYS 42 HG2 0.00 0.02 -0.04 -0.04 1.46 1.40 2k6iA1 LYS 42 HG3 0.00 -0.02 -0.00 -0.04 1.46 1.39 2k6iA1 LYS 42 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2k6iA1 LYS 42 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.56 2k6iA1 LYS 42 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.91 2k6iA1 LYS 42 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2k6iA1 LYS 43 H 0.00 0.30 -0.19 -0.55 8.42 7.98 2k6iA1 LYS 43 HA 0.00 -0.02 0.37 -0.75 4.32 3.92 2k6iA1 LYS 43 HB2 0.00 0.22 0.18 -0.04 1.87 2.23 2k6iA1 LYS 43 HB3 0.00 -0.05 -0.01 -0.04 1.79 1.69 2k6iA1 LYS 43 HG2 0.00 0.00 0.08 -0.04 1.46 1.50 2k6iA1 LYS 43 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 2k6iA1 LYS 43 HD2 0.00 0.02 0.09 -0.04 1.69 1.76 2k6iA1 LYS 43 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 2k6iA1 LYS 43 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2k6iA1 LYS 43 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 2k6iA1 LEU 44 H 0.00 0.26 -0.45 -0.55 8.37 7.64 2k6iA1 LEU 44 HA 0.00 0.11 0.77 -0.75 4.35 4.47 2k6iA1 LEU 44 HB2 0.00 -0.02 -0.21 -0.04 1.64 1.37 2k6iA1 LEU 44 HB3 0.00 -0.04 0.12 -0.04 1.64 1.68 2k6iA1 LEU 44 HG 0.00 0.04 0.03 -0.04 1.64 1.67 2k6iA1 LEU 44 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2k6iA1 LEU 44 HD23 0.00 -0.01 -0.23 -0.04 0.89 0.61 2k6iA1 ILE 45 H 0.00 0.18 0.06 -0.55 8.25 7.94 2k6iA1 ILE 45 HA 0.00 0.13 0.98 -0.75 4.18 4.54 2k6iA1 ILE 45 HB 0.00 0.26 -0.07 -0.04 1.89 2.04 2k6iA1 ILE 45 HG12 0.00 -0.03 -0.12 -0.04 1.49 1.29 2k6iA1 ILE 45 HG13 0.00 0.01 -0.25 -0.04 1.21 0.93 2k6iA1 ILE 45 HG23 0.00 -0.03 -0.06 -0.04 0.93 0.80 2k6iA1 ILE 45 HD13 0.00 0.00 0.02 -0.04 0.88 0.86 2k6iA1 ALA 46 H 0.00 0.18 0.10 -0.55 8.40 8.13 2k6iA1 ALA 46 HA 0.00 0.06 0.55 -0.75 4.34 4.20 2k6iA1 ALA 46 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 2k6iA1 CYS 47 H 0.00 0.28 0.16 -0.55 8.50 8.39 2k6iA1 CYS 47 HA 0.00 0.14 0.30 -0.75 4.58 4.26 2k6iA1 CYS 47 HB2 0.00 0.07 0.04 -0.04 2.97 3.03 2k6iA1 CYS 47 HB3 0.00 -0.00 0.11 -0.04 2.97 3.03