============================================================================= 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 ============================================================================= 2k6iA8 MET 1 H 0.00 0.00 0.09 -0.55 8.47 8.01 2k6iA8 MET 1 HA 0.00 -0.09 0.21 -0.75 4.52 3.89 2k6iA8 MET 1 HB2 0.00 -0.00 0.05 -0.04 2.15 2.16 2k6iA8 MET 1 HB3 0.00 -0.01 -0.05 -0.04 2.03 1.93 2k6iA8 MET 1 HG2 0.00 -0.02 -0.03 -0.04 2.63 2.54 2k6iA8 MET 1 HG3 0.00 -0.04 0.07 -0.04 2.56 2.55 2k6iA8 MET 1 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 2k6iA8 GLY 2 H 0.00 0.04 0.06 -0.55 8.43 7.98 2k6iA8 GLY 2 HA2 0.00 -0.02 0.37 -0.51 4.01 3.85 2k6iA8 GLY 2 HA3 0.00 0.16 0.53 -0.51 4.01 4.19 2k6iA8 VAL 3 H 0.00 0.12 0.16 -0.55 8.24 7.98 2k6iA8 VAL 3 HA 0.00 0.22 0.86 -0.75 4.13 4.45 2k6iA8 VAL 3 HB 0.00 -0.02 0.06 -0.04 2.12 2.11 2k6iA8 VAL 3 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.83 2k6iA8 VAL 3 HG23 0.00 0.01 -0.06 -0.04 0.95 0.86 2k6iA8 SER 4 H 0.00 0.22 0.10 -0.55 8.46 8.23 2k6iA8 SER 4 HA 0.00 0.14 0.57 -0.75 4.49 4.45 2k6iA8 SER 4 HB2 0.00 -0.03 0.17 -0.04 3.95 4.06 2k6iA8 SER 4 HB3 0.00 0.10 0.12 -0.04 3.93 4.12 2k6iA8 VAL 5 H 0.00 0.62 0.09 -0.55 8.24 8.40 2k6iA8 VAL 5 HA 0.00 0.11 0.71 -0.75 4.13 4.19 2k6iA8 VAL 5 HB 0.00 -0.02 0.16 -0.04 2.12 2.21 2k6iA8 VAL 5 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 2k6iA8 VAL 5 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 2k6iA8 MET 6 H 0.00 0.13 -0.53 -0.55 8.47 7.52 2k6iA8 MET 6 HA 0.00 0.13 0.52 -0.75 4.52 4.41 2k6iA8 MET 6 HB2 0.00 -0.02 0.04 -0.04 2.15 2.13 2k6iA8 MET 6 HB3 0.00 0.09 0.01 -0.04 2.03 2.09 2k6iA8 MET 6 HG2 0.00 0.03 0.03 -0.04 2.63 2.66 2k6iA8 MET 6 HG3 0.00 -0.05 0.01 -0.04 2.56 2.48 2k6iA8 MET 6 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 2k6iA8 GLU 7 H 0.00 0.01 -0.17 -0.55 8.60 7.90 2k6iA8 GLU 7 HA 0.00 0.45 0.80 -0.75 4.29 4.79 2k6iA8 GLU 7 HB2 0.00 -0.03 0.03 -0.04 2.09 2.04 2k6iA8 GLU 7 HB3 0.00 0.07 -0.00 -0.04 1.99 2.02 2k6iA8 GLU 7 HG2 0.00 0.10 -0.11 -0.04 2.34 2.28 2k6iA8 GLU 7 HG3 0.00 -0.14 -0.05 -0.04 2.34 2.11 2k6iA8 ALA 8 H 0.00 -0.00 -0.03 -0.55 8.40 7.82 2k6iA8 ALA 8 HA 0.00 0.09 0.29 -0.75 4.34 3.96 2k6iA8 ALA 8 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 2k6iA8 ILE 9 H 0.00 0.09 -0.52 -0.55 8.25 7.28 2k6iA8 ILE 9 HA 0.00 0.11 0.63 -0.75 4.18 4.18 2k6iA8 ILE 9 HB 0.00 0.07 0.13 -0.04 1.89 2.05 2k6iA8 ILE 9 HG12 0.00 -0.00 -0.04 -0.04 1.49 1.41 2k6iA8 ILE 9 HG13 0.00 -0.10 0.01 -0.04 1.21 1.09 2k6iA8 ILE 9 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 2k6iA8 ILE 9 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 2k6iA8 LYS 10 H 0.00 0.14 -0.18 -0.55 8.42 7.83 2k6iA8 LYS 10 HA 0.00 -0.04 0.57 -0.75 4.32 4.09 2k6iA8 LYS 10 HB2 0.00 -0.08 0.16 -0.04 1.87 1.91 2k6iA8 LYS 10 HB3 0.00 0.21 0.30 -0.04 1.79 2.26 2k6iA8 LYS 10 HG2 0.00 0.07 -0.03 -0.04 1.46 1.45 2k6iA8 LYS 10 HG3 0.00 -0.07 0.04 -0.04 1.46 1.39 2k6iA8 LYS 10 HD2 0.00 -0.03 0.05 -0.04 1.69 1.66 2k6iA8 LYS 10 HD3 0.00 0.00 0.03 -0.04 1.68 1.67 2k6iA8 LYS 10 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 2k6iA8 LYS 10 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.90 2k6iA8 GLU 11 H 0.00 0.12 0.27 -0.55 8.60 8.45 2k6iA8 GLU 11 HA 0.00 0.22 0.90 -0.75 4.29 4.66 2k6iA8 GLU 11 HB2 0.00 0.18 -0.11 -0.04 2.09 2.12 2k6iA8 GLU 11 HB3 0.00 -0.10 0.00 -0.04 1.99 1.85 2k6iA8 GLU 11 HG2 0.00 -0.08 0.03 -0.04 2.34 2.25 2k6iA8 GLU 11 HG3 0.00 0.05 0.02 -0.04 2.34 2.37 2k6iA8 VAL 12 H 0.00 -0.02 0.19 -0.55 8.24 7.86 2k6iA8 VAL 12 HA 0.00 0.19 0.75 -0.75 4.13 4.32 2k6iA8 VAL 12 HB 0.00 -0.20 0.17 -0.04 2.12 2.04 2k6iA8 VAL 12 HG13 0.00 0.03 0.04 -0.04 0.97 1.00 2k6iA8 VAL 12 HG23 0.00 -0.02 0.00 -0.04 0.95 0.89 2k6iA8 LYS 13 H 0.00 0.05 0.20 -0.55 8.42 8.11 2k6iA8 LYS 13 HA 0.00 0.29 0.83 -0.75 4.32 4.68 2k6iA8 LYS 13 HB2 0.00 0.04 0.05 -0.04 1.87 1.92 2k6iA8 LYS 13 HB3 0.00 0.09 -0.03 -0.04 1.79 1.81 2k6iA8 LYS 13 HG2 0.00 -0.12 0.06 -0.04 1.46 1.36 2k6iA8 LYS 13 HG3 0.00 0.04 -0.01 -0.04 1.46 1.45 2k6iA8 LYS 13 HD2 0.00 0.06 0.01 -0.04 1.69 1.72 2k6iA8 LYS 13 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 2k6iA8 LYS 13 HE2 0.00 -0.11 0.13 -0.04 2.99 2.96 2k6iA8 LYS 13 HE3 0.00 -0.00 0.05 -0.04 2.99 3.00 2k6iA8 LEU 14 H 0.00 -0.09 0.11 -0.55 8.37 7.84 2k6iA8 LEU 14 HA 0.00 0.18 0.46 -0.75 4.35 4.24 2k6iA8 LEU 14 HB2 0.00 -0.12 0.24 -0.04 1.64 1.72 2k6iA8 LEU 14 HB3 0.00 -0.06 0.11 -0.04 1.64 1.64 2k6iA8 LEU 14 HG 0.00 -0.03 0.13 -0.04 1.64 1.70 2k6iA8 LEU 14 HD13 0.00 0.02 0.06 -0.04 0.93 0.97 2k6iA8 LEU 14 HD23 0.00 0.04 0.03 -0.04 0.89 0.92 2k6iA8 ALA 15 H 0.00 0.07 0.03 -0.55 8.40 7.96 2k6iA8 ALA 15 HA 0.00 -0.01 0.29 -0.75 4.34 3.87 2k6iA8 ALA 15 HB3 0.00 0.06 -0.14 -0.04 1.41 1.29 2k6iA8 GLU 16 H 0.00 0.01 -0.41 -0.55 8.60 7.65 2k6iA8 GLU 16 HA 0.00 0.23 0.54 -0.75 4.29 4.31 2k6iA8 GLU 16 HB2 0.00 -0.05 0.04 -0.04 2.09 2.04 2k6iA8 GLU 16 HB3 0.00 0.02 0.04 -0.04 1.99 2.01 2k6iA8 GLU 16 HG2 0.00 0.14 -0.02 -0.04 2.34 2.42 2k6iA8 GLU 16 HG3 0.00 -0.07 -0.02 -0.04 2.34 2.21 2k6iA8 GLU 17 H 0.00 0.07 -0.09 -0.55 8.60 8.03 2k6iA8 GLU 17 HA 0.00 0.08 0.37 -0.75 4.29 3.99 2k6iA8 GLU 17 HB2 0.00 -0.01 0.10 -0.04 2.09 2.13 2k6iA8 GLU 17 HB3 0.00 0.07 -0.06 -0.04 1.99 1.95 2k6iA8 GLU 17 HG2 0.00 0.07 -0.01 -0.04 2.34 2.36 2k6iA8 GLU 17 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 2k6iA8 GLN 18 H 0.00 0.15 -0.70 -0.55 8.47 7.37 2k6iA8 GLN 18 HA 0.00 0.08 0.35 -0.75 4.36 4.04 2k6iA8 GLN 18 HB2 0.00 -0.04 0.05 -0.04 2.15 2.12 2k6iA8 GLN 18 HB3 0.00 0.15 0.01 -0.04 2.02 2.14 2k6iA8 GLN 18 HG2 0.00 0.04 0.01 -0.04 2.40 2.41 2k6iA8 GLN 18 HG3 0.00 -0.00 -0.02 -0.04 2.39 2.33 2k6iA8 GLN 18 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 2k6iA8 GLN 18 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 2k6iA8 ALA 19 H 0.00 0.41 -0.29 -0.55 8.40 7.97 2k6iA8 ALA 19 HA 0.00 0.12 0.59 -0.75 4.34 4.30 2k6iA8 ALA 19 HB3 0.00 0.07 0.13 -0.04 1.41 1.57 2k6iA8 VAL 20 H 0.00 0.35 0.06 -0.55 8.24 8.09 2k6iA8 VAL 20 HA 0.00 0.07 0.43 -0.75 4.13 3.88 2k6iA8 VAL 20 HB 0.00 0.03 0.04 -0.04 2.12 2.15 2k6iA8 VAL 20 HG13 0.00 0.02 0.03 -0.04 0.97 0.98 2k6iA8 VAL 20 HG23 0.00 0.00 0.04 -0.04 0.95 0.96 2k6iA8 LYS 21 H 0.00 0.50 -0.27 -0.55 8.42 8.09 2k6iA8 LYS 21 HA 0.00 0.06 0.51 -0.75 4.32 4.14 2k6iA8 LYS 21 HB2 0.00 0.05 0.10 -0.04 1.87 1.98 2k6iA8 LYS 21 HB3 0.00 0.03 0.02 -0.04 1.79 1.81 2k6iA8 LYS 21 HG2 0.00 -0.01 0.02 -0.04 1.46 1.42 2k6iA8 LYS 21 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 2k6iA8 LYS 21 HD2 0.00 0.00 -0.07 -0.04 1.69 1.59 2k6iA8 LYS 21 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 2k6iA8 LYS 21 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.90 2k6iA8 LYS 21 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.87 2k6iA8 GLU 22 H 0.00 0.21 -0.47 -0.55 8.60 7.79 2k6iA8 GLU 22 HA 0.00 0.07 0.57 -0.75 4.29 4.18 2k6iA8 GLU 22 HB2 0.00 0.12 0.21 -0.04 2.09 2.38 2k6iA8 GLU 22 HB3 0.00 0.04 0.30 -0.04 1.99 2.29 2k6iA8 GLU 22 HG2 0.00 -0.02 -0.20 -0.04 2.34 2.08 2k6iA8 GLU 22 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 2k6iA8 ILE 23 H 0.00 0.71 0.09 -0.55 8.25 8.50 2k6iA8 ILE 23 HA 0.00 0.05 0.41 -0.75 4.18 3.89 2k6iA8 ILE 23 HB 0.00 -0.02 0.06 -0.04 1.89 1.88 2k6iA8 ILE 23 HG12 0.00 -0.06 0.01 -0.04 1.49 1.40 2k6iA8 ILE 23 HG13 0.00 0.00 0.17 -0.04 1.21 1.34 2k6iA8 ILE 23 HG23 0.00 0.02 0.07 -0.04 0.93 0.98 2k6iA8 ILE 23 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.73 2k6iA8 GLU 24 H 0.00 0.31 -0.47 -0.55 8.60 7.89 2k6iA8 GLU 24 HA 0.00 0.04 0.48 -0.75 4.29 4.06 2k6iA8 GLU 24 HB2 0.00 0.18 0.17 -0.04 2.09 2.40 2k6iA8 GLU 24 HB3 0.00 0.06 0.11 -0.04 1.99 2.12 2k6iA8 GLU 24 HG2 0.00 0.01 -0.03 -0.04 2.34 2.28 2k6iA8 GLU 24 HG3 0.00 -0.08 -0.07 -0.04 2.34 2.14 2k6iA8 GLU 25 H 0.00 0.43 -0.20 -0.55 8.60 8.28 2k6iA8 GLU 25 HA 0.00 -0.01 0.37 -0.75 4.29 3.90 2k6iA8 GLU 25 HB2 0.00 0.18 0.23 -0.04 2.09 2.46 2k6iA8 GLU 25 HB3 0.00 0.10 0.10 -0.04 1.99 2.15 2k6iA8 GLU 25 HG2 0.00 -0.00 0.03 -0.04 2.34 2.33 2k6iA8 GLU 25 HG3 0.00 -0.03 0.03 -0.04 2.34 2.30 2k6iA8 ALA 26 H 0.00 0.28 -0.67 -0.55 8.40 7.46 2k6iA8 ALA 26 HA 0.00 0.07 0.54 -0.75 4.34 4.20 2k6iA8 ALA 26 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 2k6iA8 LYS 27 H 0.00 0.38 -0.04 -0.55 8.42 8.21 2k6iA8 LYS 27 HA 0.00 0.08 0.59 -0.75 4.32 4.23 2k6iA8 LYS 27 HB2 0.00 0.10 0.23 -0.04 1.87 2.15 2k6iA8 LYS 27 HB3 0.00 -0.06 0.07 -0.04 1.79 1.76 2k6iA8 LYS 27 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 2k6iA8 LYS 27 HG3 0.00 0.12 0.08 -0.04 1.46 1.62 2k6iA8 LYS 27 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2k6iA8 LYS 27 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2k6iA8 LYS 27 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 2k6iA8 LYS 27 HE3 0.00 0.00 0.04 -0.04 2.99 2.99 2k6iA8 ASN 28 H 0.00 0.59 -0.17 -0.55 8.53 8.41 2k6iA8 ASN 28 HA 0.00 0.01 0.42 -0.75 4.76 4.44 2k6iA8 ASN 28 HB2 0.00 0.17 0.06 -0.04 2.88 3.07 2k6iA8 ASN 28 HB3 0.00 -0.06 0.04 -0.04 2.79 2.73 2k6iA8 ASN 28 HD21 0.00 -0.06 0.00 -0.04 7.03 6.93 2k6iA8 ASN 28 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.63 2k6iA8 ARG 29 H 0.00 0.33 -0.60 -0.55 8.46 7.63 2k6iA8 ARG 29 HA 0.00 0.02 0.35 -0.75 4.34 3.96 2k6iA8 ARG 29 HB2 0.00 -0.05 0.09 -0.04 1.90 1.90 2k6iA8 ARG 29 HB3 0.00 0.11 0.14 -0.04 1.80 2.02 2k6iA8 ARG 29 HG2 0.00 0.13 0.11 -0.04 1.67 1.87 2k6iA8 ARG 29 HG3 0.00 -0.13 0.00 -0.04 1.67 1.50 2k6iA8 ARG 29 HD2 0.00 -0.03 -0.13 -0.04 3.22 3.02 2k6iA8 ARG 29 HD3 0.00 -0.07 -0.39 -0.04 3.22 2.72 2k6iA8 ALA 30 H 0.00 0.43 -0.49 -0.55 8.40 7.79 2k6iA8 ALA 30 HA 0.00 0.07 0.49 -0.75 4.34 4.14 2k6iA8 ALA 30 HB3 0.00 0.06 0.11 -0.04 1.41 1.54 2k6iA8 GLU 31 H 0.00 0.37 -0.14 -0.55 8.60 8.29 2k6iA8 GLU 31 HA 0.00 0.04 0.56 -0.75 4.29 4.14 2k6iA8 GLU 31 HB2 0.00 0.14 0.20 -0.04 2.09 2.38 2k6iA8 GLU 31 HB3 0.00 -0.01 0.00 -0.04 1.99 1.94 2k6iA8 GLU 31 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 2k6iA8 GLU 31 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 2k6iA8 GLN 32 H 0.00 0.42 -0.22 -0.55 8.47 8.13 2k6iA8 GLN 32 HA 0.00 0.04 0.39 -0.75 4.36 4.04 2k6iA8 GLN 32 HB2 0.00 0.00 0.07 -0.04 2.15 2.18 2k6iA8 GLN 32 HB3 0.00 0.18 0.10 -0.04 2.02 2.26 2k6iA8 GLN 32 HG2 0.00 0.00 -0.08 -0.04 2.40 2.28 2k6iA8 GLN 32 HG3 0.00 -0.03 0.07 -0.04 2.39 2.39 2k6iA8 GLN 32 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 2k6iA8 GLN 32 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 2k6iA8 ILE 33 H 0.00 0.24 -0.52 -0.55 8.25 7.42 2k6iA8 ILE 33 HA 0.00 0.14 0.67 -0.75 4.18 4.23 2k6iA8 ILE 33 HB 0.00 0.09 0.16 -0.04 1.89 2.10 2k6iA8 ILE 33 HG12 0.00 -0.02 -0.00 -0.04 1.49 1.42 2k6iA8 ILE 33 HG13 0.00 0.17 0.06 -0.04 1.21 1.41 2k6iA8 ILE 33 HG23 0.00 -0.02 -0.02 -0.04 0.93 0.85 2k6iA8 ILE 33 HD13 0.00 -0.00 0.02 -0.04 0.88 0.85 2k6iA8 LYS 34 H 0.00 0.41 0.06 -0.55 8.42 8.34 2k6iA8 LYS 34 HA 0.00 0.03 0.47 -0.75 4.32 4.07 2k6iA8 LYS 34 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 2k6iA8 LYS 34 HB3 0.00 0.06 0.16 -0.04 1.79 1.96 2k6iA8 LYS 34 HG2 0.00 -0.01 -0.16 -0.04 1.46 1.25 2k6iA8 LYS 34 HG3 0.00 -0.03 0.07 -0.04 1.46 1.46 2k6iA8 LYS 34 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2k6iA8 LYS 34 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2k6iA8 LYS 34 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2k6iA8 LYS 34 HE3 0.00 0.02 0.03 -0.04 2.99 2.99 2k6iA8 ALA 35 H 0.00 0.46 -0.40 -0.55 8.40 7.91 2k6iA8 ALA 35 HA 0.00 -0.00 0.36 -0.75 4.34 3.94 2k6iA8 ALA 35 HB3 0.00 0.02 0.04 -0.04 1.41 1.42 2k6iA8 GLU 36 H 0.00 0.34 -0.48 -0.55 8.60 7.92 2k6iA8 GLU 36 HA 0.00 0.07 0.57 -0.75 4.29 4.18 2k6iA8 GLU 36 HB2 0.00 0.14 0.12 -0.04 2.09 2.31 2k6iA8 GLU 36 HB3 0.00 -0.04 0.02 -0.04 1.99 1.93 2k6iA8 GLU 36 HG2 0.00 0.09 0.04 -0.04 2.34 2.43 2k6iA8 GLU 36 HG3 0.00 0.01 0.06 -0.04 2.34 2.36 2k6iA8 ALA 37 H 0.00 0.29 -0.08 -0.55 8.40 8.06 2k6iA8 ALA 37 HA 0.00 0.02 0.35 -0.75 4.34 3.95 2k6iA8 ALA 37 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 2k6iA8 ILE 38 H 0.00 0.38 -0.50 -0.55 8.25 7.58 2k6iA8 ILE 38 HA 0.00 0.06 0.43 -0.75 4.18 3.92 2k6iA8 ILE 38 HB 0.00 0.05 0.16 -0.04 1.89 2.06 2k6iA8 ILE 38 HG12 0.00 -0.04 0.00 -0.04 1.49 1.41 2k6iA8 ILE 38 HG13 0.00 -0.02 0.01 -0.04 1.21 1.16 2k6iA8 ILE 38 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 2k6iA8 ILE 38 HD13 0.00 0.02 -0.04 -0.04 0.88 0.82 2k6iA8 GLU 39 H 0.00 0.31 0.04 -0.55 8.60 8.40 2k6iA8 GLU 39 HA 0.00 0.03 0.34 -0.75 4.29 3.91 2k6iA8 GLU 39 HB2 0.00 0.08 0.18 -0.04 2.09 2.31 2k6iA8 GLU 39 HB3 0.00 0.00 -0.02 -0.04 1.99 1.93 2k6iA8 GLU 39 HG2 0.00 -0.02 0.07 -0.04 2.34 2.34 2k6iA8 GLU 39 HG3 0.00 0.03 0.07 -0.04 2.34 2.40 2k6iA8 GLU 40 H 0.00 0.48 -0.60 -0.55 8.60 7.94 2k6iA8 GLU 40 HA 0.00 0.05 0.51 -0.75 4.29 4.09 2k6iA8 GLU 40 HB2 0.00 -0.03 0.00 -0.04 2.09 2.02 2k6iA8 GLU 40 HB3 0.00 0.06 0.05 -0.04 1.99 2.06 2k6iA8 GLU 40 HG2 0.00 0.01 -0.23 -0.04 2.34 2.07 2k6iA8 GLU 40 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 2k6iA8 ALA 41 H 0.00 0.55 -0.08 -0.55 8.40 8.32 2k6iA8 ALA 41 HA 0.00 -0.00 0.50 -0.75 4.34 4.09 2k6iA8 ALA 41 HB3 0.00 0.01 0.20 -0.04 1.41 1.58 2k6iA8 LYS 42 H 0.00 0.30 -0.78 -0.55 8.42 7.39 2k6iA8 LYS 42 HA 0.00 0.05 0.56 -0.75 4.32 4.17 2k6iA8 LYS 42 HB2 0.00 0.23 0.01 -0.04 1.87 2.07 2k6iA8 LYS 42 HB3 0.00 0.01 -0.04 -0.04 1.79 1.72 2k6iA8 LYS 42 HG2 0.00 0.03 -0.01 -0.04 1.46 1.43 2k6iA8 LYS 42 HG3 0.00 0.09 -0.12 -0.04 1.46 1.39 2k6iA8 LYS 42 HD2 0.00 -0.07 -0.12 -0.04 1.69 1.46 2k6iA8 LYS 42 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2k6iA8 LYS 42 HE2 0.00 0.05 -0.00 -0.04 2.99 2.99 2k6iA8 LYS 42 HE3 0.00 -0.07 -0.02 -0.04 2.99 2.86 2k6iA8 LYS 43 H 0.00 0.38 -0.60 -0.55 8.42 7.65 2k6iA8 LYS 43 HA 0.00 0.03 0.32 -0.75 4.32 3.91 2k6iA8 LYS 43 HB2 0.00 -0.06 0.09 -0.04 1.87 1.86 2k6iA8 LYS 43 HB3 0.00 0.26 0.18 -0.04 1.79 2.18 2k6iA8 LYS 43 HG2 0.00 0.01 -0.31 -0.04 1.46 1.11 2k6iA8 LYS 43 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.36 2k6iA8 LYS 43 HD2 0.00 0.27 0.15 -0.04 1.69 2.07 2k6iA8 LYS 43 HD3 0.00 -0.14 -0.13 -0.04 1.68 1.36 2k6iA8 LYS 43 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 2k6iA8 LYS 43 HE3 0.00 -0.04 0.00 -0.04 2.99 2.91 2k6iA8 LEU 44 H 0.00 0.11 -0.51 -0.55 8.37 7.43 2k6iA8 LEU 44 HA 0.00 0.18 0.86 -0.75 4.35 4.64 2k6iA8 LEU 44 HB2 0.00 -0.03 -0.01 -0.04 1.64 1.56 2k6iA8 LEU 44 HB3 0.00 0.04 -0.01 -0.04 1.64 1.62 2k6iA8 LEU 44 HG 0.00 0.01 0.09 -0.04 1.64 1.70 2k6iA8 LEU 44 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2k6iA8 LEU 44 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2k6iA8 ILE 45 H 0.00 -0.02 -0.21 -0.55 8.25 7.47 2k6iA8 ILE 45 HA 0.00 0.18 0.80 -0.75 4.18 4.41 2k6iA8 ILE 45 HB 0.00 -0.03 0.21 -0.04 1.89 2.03 2k6iA8 ILE 45 HG12 0.00 -0.02 0.02 -0.04 1.49 1.45 2k6iA8 ILE 45 HG13 0.00 -0.00 -0.16 -0.04 1.21 1.00 2k6iA8 ILE 45 HG23 0.00 0.01 0.07 -0.04 0.93 0.97 2k6iA8 ILE 45 HD13 0.00 -0.07 0.08 -0.04 0.88 0.85 2k6iA8 ALA 46 H 0.00 0.17 -0.57 -0.55 8.40 7.45 2k6iA8 ALA 46 HA 0.00 0.08 0.44 -0.75 4.34 4.11 2k6iA8 ALA 46 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 2k6iA8 CYS 47 H 0.00 0.07 0.04 -0.55 8.50 8.06 2k6iA8 CYS 47 HA 0.00 0.27 0.70 -0.75 4.58 4.79 2k6iA8 CYS 47 HB2 0.00 0.09 -0.12 -0.04 2.97 2.89 2k6iA8 CYS 47 HB3 0.00 -0.02 0.05 -0.04 2.97 2.96