============================================================================= 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 ============================================================================= 1nhlA1 SER 28 HA 0.00 -0.05 0.22 -0.75 4.49 3.90 1nhlA1 SER 28 HB2 0.00 0.05 -0.01 -0.04 3.95 3.95 1nhlA1 SER 28 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 1nhlA1 THR 29 H 0.00 0.33 0.14 -0.55 8.28 8.20 1nhlA1 THR 29 HA 0.00 0.08 0.45 -0.75 4.39 4.17 1nhlA1 THR 29 HB 0.00 0.02 0.06 -0.04 4.32 4.37 1nhlA1 THR 29 HG23 0.00 0.03 0.07 -0.04 1.22 1.28 1nhlA1 ARG 30 H 0.00 0.16 -0.18 -0.55 8.46 7.88 1nhlA1 ARG 30 HA 0.00 0.11 0.43 -0.75 4.34 4.12 1nhlA1 ARG 30 HB2 0.00 0.03 0.08 -0.04 1.90 1.97 1nhlA1 ARG 30 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 1nhlA1 ARG 30 HG2 0.00 -0.00 0.06 -0.04 1.67 1.68 1nhlA1 ARG 30 HG3 0.00 0.04 0.00 -0.04 1.67 1.67 1nhlA1 ARG 30 HD2 0.00 -0.02 -0.50 -0.04 3.22 2.65 1nhlA1 ARG 30 HD3 0.00 0.02 -0.06 -0.04 3.22 3.14 1nhlA1 ARG 31 H 0.00 0.10 -0.30 -0.55 8.46 7.71 1nhlA1 ARG 31 HA 0.00 0.07 0.50 -0.75 4.34 4.15 1nhlA1 ARG 31 HB2 0.00 0.10 0.17 -0.04 1.90 2.13 1nhlA1 ARG 31 HB3 0.00 0.01 0.01 -0.04 1.80 1.78 1nhlA1 ARG 31 HG2 0.00 0.01 0.02 -0.04 1.67 1.67 1nhlA1 ARG 31 HG3 0.00 -0.05 0.03 -0.04 1.67 1.61 1nhlA1 ARG 31 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1nhlA1 ARG 31 HD3 0.00 0.02 0.04 -0.04 3.22 3.24 1nhlA1 ILE 32 H 0.00 0.85 0.03 -0.55 8.25 8.59 1nhlA1 ILE 32 HA 0.00 0.00 0.37 -0.75 4.18 3.80 1nhlA1 ILE 32 HB 0.00 0.05 0.18 -0.04 1.89 2.08 1nhlA1 ILE 32 HG12 0.00 -0.03 0.03 -0.04 1.49 1.45 1nhlA1 ILE 32 HG13 0.00 0.18 0.05 -0.04 1.21 1.40 1nhlA1 ILE 32 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 1nhlA1 ILE 32 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.74 1nhlA1 LEU 33 H 0.00 0.58 -0.29 -0.55 8.37 8.11 1nhlA1 LEU 33 HA 0.00 0.00 0.42 -0.75 4.35 4.02 1nhlA1 LEU 33 HB2 0.00 0.03 0.13 -0.04 1.64 1.75 1nhlA1 LEU 33 HB3 0.00 0.09 0.18 -0.04 1.64 1.86 1nhlA1 LEU 33 HG 0.00 -0.01 -0.21 -0.04 1.64 1.37 1nhlA1 LEU 33 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 1nhlA1 LEU 33 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 1nhlA1 GLY 34 H 0.00 0.49 -0.12 -0.55 8.43 8.26 1nhlA1 GLY 34 HA2 0.00 -0.00 0.43 -0.51 4.01 3.92 1nhlA1 GLY 34 HA3 0.00 0.06 0.37 -0.51 4.01 3.93 1nhlA1 LEU 35 H 0.00 0.65 -0.10 -0.55 8.37 8.37 1nhlA1 LEU 35 HA 0.00 -0.00 0.45 -0.75 4.35 4.04 1nhlA1 LEU 35 HB2 0.00 0.12 0.14 -0.04 1.64 1.85 1nhlA1 LEU 35 HB3 0.00 -0.04 -0.01 -0.04 1.64 1.55 1nhlA1 LEU 35 HG 0.00 0.05 0.03 -0.04 1.64 1.68 1nhlA1 LEU 35 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 1nhlA1 LEU 35 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1nhlA1 ALA 36 H 0.00 0.58 -0.11 -0.55 8.40 8.32 1nhlA1 ALA 36 HA 0.00 -0.00 0.45 -0.75 4.34 4.04 1nhlA1 ALA 36 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1nhlA1 ILE 37 H 0.00 0.54 -0.14 -0.55 8.25 8.10 1nhlA1 ILE 37 HA 0.00 0.01 0.45 -0.75 4.18 3.88 1nhlA1 ILE 37 HB 0.00 0.16 0.21 -0.04 1.89 2.22 1nhlA1 ILE 37 HG12 0.00 -0.06 0.05 -0.04 1.49 1.44 1nhlA1 ILE 37 HG13 0.00 0.22 0.13 -0.04 1.21 1.52 1nhlA1 ILE 37 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.82 1nhlA1 ILE 37 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.80 1nhlA1 GLU 38 H 0.00 0.51 -0.08 -0.55 8.60 8.48 1nhlA1 GLU 38 HA 0.00 0.01 0.48 -0.75 4.29 4.02 1nhlA1 GLU 38 HB2 0.00 0.08 0.18 -0.04 2.09 2.31 1nhlA1 GLU 38 HB3 0.00 -0.05 0.06 -0.04 1.99 1.96 1nhlA1 GLU 38 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 1nhlA1 GLU 38 HG3 0.00 0.22 0.11 -0.04 2.34 2.64 1nhlA1 SER 39 H 0.00 0.71 -0.09 -0.55 8.46 8.53 1nhlA1 SER 39 HA 0.00 -0.01 0.43 -0.75 4.49 4.16 1nhlA1 SER 39 HB2 0.00 0.01 0.12 -0.04 3.95 4.04 1nhlA1 SER 39 HB3 0.00 0.13 0.19 -0.04 3.93 4.21 1nhlA1 GLN 40 H 0.00 0.49 -0.28 -0.55 8.47 8.14 1nhlA1 GLN 40 HA 0.00 0.01 0.51 -0.75 4.36 4.13 1nhlA1 GLN 40 HB2 0.00 0.03 0.14 -0.04 2.15 2.28 1nhlA1 GLN 40 HB3 0.00 0.24 0.22 -0.04 2.02 2.43 1nhlA1 GLN 40 HG2 0.00 -0.03 -0.20 -0.04 2.40 2.13 1nhlA1 GLN 40 HG3 0.00 -0.04 0.05 -0.04 2.39 2.35 1nhlA1 GLN 40 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 1nhlA1 GLN 40 HE22 0.00 -0.02 0.00 -0.04 7.69 7.64 1nhlA1 ASP 41 H 0.00 0.43 -0.10 -0.55 8.40 8.18 1nhlA1 ASP 41 HA 0.00 0.01 0.47 -0.75 4.63 4.35 1nhlA1 ASP 41 HB2 0.00 0.04 0.17 -0.04 2.71 2.87 1nhlA1 ASP 41 HB3 0.00 0.15 0.15 -0.04 2.70 2.96 1nhlA1 ALA 42 H 0.00 0.41 -0.27 -0.55 8.40 7.99 1nhlA1 ALA 42 HA 0.00 0.01 0.46 -0.75 4.34 4.05 1nhlA1 ALA 42 HB3 0.00 0.05 0.12 -0.04 1.41 1.53 1nhlA1 GLY 43 H 0.00 0.49 -0.14 -0.55 8.43 8.23 1nhlA1 GLY 43 HA2 0.00 0.01 0.46 -0.51 4.01 3.98 1nhlA1 GLY 43 HA3 0.00 0.06 0.36 -0.51 4.01 3.92 1nhlA1 ILE 44 H 0.00 0.49 -0.16 -0.55 8.25 8.02 1nhlA1 ILE 44 HA 0.00 0.01 0.45 -0.75 4.18 3.89 1nhlA1 ILE 44 HB 0.00 0.12 0.19 -0.04 1.89 2.16 1nhlA1 ILE 44 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 1nhlA1 ILE 44 HG13 0.00 0.27 0.13 -0.04 1.21 1.58 1nhlA1 ILE 44 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.81 1nhlA1 ILE 44 HD13 0.00 -0.03 -0.02 -0.04 0.88 0.80 1nhlA1 LYS 45 H 0.00 0.59 -0.05 -0.55 8.42 8.40 1nhlA1 LYS 45 HA 0.00 -0.03 0.43 -0.75 4.32 3.97 1nhlA1 LYS 45 HB2 0.00 0.10 0.18 -0.04 1.87 2.11 1nhlA1 LYS 45 HB3 0.00 -0.04 0.03 -0.04 1.79 1.74 1nhlA1 LYS 45 HG2 0.00 -0.06 0.06 -0.04 1.46 1.42 1nhlA1 LYS 45 HG3 0.00 0.20 0.10 -0.04 1.46 1.71 1nhlA1 LYS 45 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 1nhlA1 LYS 45 HD3 0.00 -0.02 0.02 -0.04 1.68 1.63 1nhlA1 LYS 45 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1nhlA1 LYS 45 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1nhlA1 THR 46 H 0.00 0.47 -0.31 -0.55 8.28 7.90 1nhlA1 THR 46 HA 0.00 -0.01 0.39 -0.75 4.39 4.02 1nhlA1 THR 46 HB 0.00 0.14 0.22 -0.04 4.32 4.64 1nhlA1 THR 46 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.11 1nhlA1 ILE 47 H 0.00 0.57 0.00 -0.55 8.25 8.27 1nhlA1 ILE 47 HA 0.00 -0.02 0.48 -0.75 4.18 3.89 1nhlA1 ILE 47 HB 0.00 0.08 0.21 -0.04 1.89 2.14 1nhlA1 ILE 47 HG12 0.00 -0.06 0.06 -0.04 1.49 1.45 1nhlA1 ILE 47 HG13 0.00 0.03 0.09 -0.04 1.21 1.29 1nhlA1 ILE 47 HG23 0.00 -0.03 -0.12 -0.04 0.93 0.74 1nhlA1 ILE 47 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 1nhlA1 THR 48 H 0.00 0.68 -0.17 -0.55 8.28 8.24 1nhlA1 THR 48 HA 0.00 -0.06 0.29 -0.75 4.39 3.86 1nhlA1 THR 48 HB 0.00 0.18 0.20 -0.04 4.32 4.66 1nhlA1 THR 48 HG23 0.00 -0.04 0.10 -0.04 1.22 1.24 1nhlA1 LEU 50 HA 0.00 -0.10 0.38 -0.75 4.35 3.88 1nhlA1 LEU 50 HB2 0.00 0.12 0.18 -0.04 1.64 1.90 1nhlA1 LEU 50 HB3 0.00 -0.08 0.01 -0.04 1.64 1.52 1nhlA1 LEU 50 HG 0.00 -0.03 0.04 -0.04 1.64 1.61 1nhlA1 LEU 50 HD13 0.00 -0.03 0.07 -0.04 0.93 0.92 1nhlA1 LEU 50 HD23 0.00 0.12 0.14 -0.04 0.89 1.11 1nhlA1 ASP 51 H 0.00 0.77 -0.53 -0.55 8.40 8.09 1nhlA1 ASP 51 HA 0.00 -0.04 0.45 -0.75 4.63 4.29 1nhlA1 ASP 51 HB2 0.00 0.12 0.12 -0.04 2.71 2.91 1nhlA1 ASP 51 HB3 0.00 0.11 0.14 -0.04 2.70 2.91 1nhlA1 GLU 52 H 0.00 0.67 0.33 -0.55 8.60 9.05 1nhlA1 GLU 52 HA 0.00 -0.00 0.52 -0.75 4.29 4.05 1nhlA1 GLU 52 HB2 0.00 0.05 0.15 -0.04 2.09 2.24 1nhlA1 GLU 52 HB3 0.00 0.10 0.04 -0.04 1.99 2.08 1nhlA1 GLU 52 HG2 0.00 -0.03 -0.18 -0.04 2.34 2.09 1nhlA1 GLU 52 HG3 0.00 -0.05 0.07 -0.04 2.34 2.31 1nhlA1 GLN 53 H 0.00 0.22 -0.41 -0.55 8.47 7.73 1nhlA1 GLN 53 HA 0.00 0.03 0.50 -0.75 4.36 4.13 1nhlA1 GLN 53 HB2 0.00 0.02 0.13 -0.04 2.15 2.27 1nhlA1 GLN 53 HB3 0.00 0.16 0.14 -0.04 2.02 2.28 1nhlA1 GLN 53 HG2 0.00 -0.03 0.00 -0.04 2.40 2.33 1nhlA1 GLN 53 HG3 0.00 -0.05 0.10 -0.04 2.39 2.40 1nhlA1 GLN 53 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 1nhlA1 GLN 53 HE22 0.00 -0.02 0.00 -0.04 7.69 7.63 1nhlA1 LYS 54 H 0.00 0.53 -0.13 -0.55 8.42 8.27 1nhlA1 LYS 54 HA 0.00 0.01 0.45 -0.75 4.32 4.03 1nhlA1 LYS 54 HB2 0.00 0.07 0.15 -0.04 1.87 2.06 1nhlA1 LYS 54 HB3 0.00 0.17 0.26 -0.04 1.79 2.18 1nhlA1 LYS 54 HG2 0.00 0.00 0.01 -0.04 1.46 1.43 1nhlA1 LYS 54 HG3 0.00 -0.05 -0.16 -0.04 1.46 1.21 1nhlA1 LYS 54 HD2 0.00 -0.04 0.07 -0.04 1.69 1.67 1nhlA1 LYS 54 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 1nhlA1 LYS 54 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 1nhlA1 LYS 54 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.90 1nhlA1 GLU 55 H 0.00 0.49 0.01 -0.55 8.60 8.55 1nhlA1 GLU 55 HA 0.00 0.01 0.42 -0.75 4.29 3.97 1nhlA1 GLU 55 HB2 0.00 0.12 0.18 -0.04 2.09 2.35 1nhlA1 GLU 55 HB3 0.00 -0.01 -0.02 -0.04 1.99 1.92 1nhlA1 GLU 55 HG2 0.00 0.05 0.09 -0.04 2.34 2.43 1nhlA1 GLU 55 HG3 0.00 0.00 0.05 -0.04 2.34 2.35 1nhlA1 GLN 56 H 0.00 0.37 -0.37 -0.55 8.47 7.92 1nhlA1 GLN 56 HA 0.00 0.01 0.43 -0.75 4.36 4.04 1nhlA1 GLN 56 HB2 0.00 0.06 0.14 -0.04 2.15 2.31 1nhlA1 GLN 56 HB3 0.00 0.18 0.15 -0.04 2.02 2.30 1nhlA1 GLN 56 HG2 0.00 -0.01 -0.12 -0.04 2.40 2.23 1nhlA1 GLN 56 HG3 0.00 -0.06 0.07 -0.04 2.39 2.35 1nhlA1 GLN 56 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.92 1nhlA1 GLN 56 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 1nhlA1 LEU 57 H 0.00 0.52 -0.11 -0.55 8.37 8.23 1nhlA1 LEU 57 HA 0.00 -0.01 0.50 -0.75 4.35 4.08 1nhlA1 LEU 57 HB2 0.00 0.15 0.23 -0.04 1.64 1.98 1nhlA1 LEU 57 HB3 0.00 -0.09 0.07 -0.04 1.64 1.59 1nhlA1 LEU 57 HG 0.00 0.32 0.13 -0.04 1.64 2.05 1nhlA1 LEU 57 HD13 0.00 -0.02 0.01 -0.04 0.93 0.87 1nhlA1 LEU 57 HD23 0.00 -0.03 0.03 -0.04 0.89 0.85 1nhlA1 ASN 58 H 0.00 0.63 -0.12 -0.55 8.53 8.49 1nhlA1 ASN 58 HA 0.00 -0.04 0.39 -0.75 4.76 4.37 1nhlA1 ASN 58 HB2 0.00 0.19 0.23 -0.04 2.88 3.26 1nhlA1 ASN 58 HB3 0.00 -0.06 0.03 -0.04 2.79 2.72 1nhlA1 ASN 58 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.89 1nhlA1 ASN 58 HD22 0.00 -0.02 -0.00 -0.04 7.74 7.68 1nhlA1 ARG 59 H 0.00 0.58 -0.12 -0.55 8.46 8.37 1nhlA1 ARG 59 HA 0.00 -0.01 0.39 -0.75 4.34 3.96 1nhlA1 ARG 59 HB2 0.00 0.14 0.17 -0.04 1.90 2.17 1nhlA1 ARG 59 HB3 0.00 -0.06 0.05 -0.04 1.80 1.75 1nhlA1 ARG 59 HG2 0.00 -0.06 0.04 -0.04 1.67 1.61 1nhlA1 ARG 59 HG3 0.00 0.24 0.06 -0.04 1.67 1.93 1nhlA1 ARG 59 HD2 0.00 -0.03 0.01 -0.04 3.22 3.17 1nhlA1 ARG 59 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1nhlA1 ILE 60 H 0.00 0.51 -0.17 -0.55 8.25 8.04 1nhlA1 ILE 60 HA 0.00 0.01 0.44 -0.75 4.18 3.88 1nhlA1 ILE 60 HB 0.00 0.10 0.26 -0.04 1.89 2.20 1nhlA1 ILE 60 HG12 0.00 -0.06 0.04 -0.04 1.49 1.44 1nhlA1 ILE 60 HG13 0.00 0.15 0.11 -0.04 1.21 1.43 1nhlA1 ILE 60 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 1nhlA1 ILE 60 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.79 1nhlA1 GLU 61 H 0.00 0.79 0.09 -0.55 8.60 8.93 1nhlA1 GLU 61 HA 0.00 -0.01 0.42 -0.75 4.29 3.94 1nhlA1 GLU 61 HB2 0.00 -0.01 0.13 -0.04 2.09 2.17 1nhlA1 GLU 61 HB3 0.00 0.12 0.20 -0.04 1.99 2.26 1nhlA1 GLU 61 HG2 0.00 0.01 -0.19 -0.04 2.34 2.11 1nhlA1 GLU 61 HG3 0.00 -0.05 -0.00 -0.04 2.34 2.24 1nhlA1 GLU 62 H 0.00 0.58 -0.09 -0.55 8.60 8.55 1nhlA1 GLU 62 HA 0.00 0.01 0.46 -0.75 4.29 4.00 1nhlA1 GLU 62 HB2 0.00 -0.04 0.03 -0.04 2.09 2.04 1nhlA1 GLU 62 HB3 0.00 -0.02 0.10 -0.04 1.99 2.03 1nhlA1 GLU 62 HG2 0.00 0.28 0.20 -0.04 2.34 2.78 1nhlA1 GLU 62 HG3 0.00 0.00 -0.05 -0.04 2.34 2.25 1nhlA1 GLY 63 H 0.00 0.45 -0.33 -0.55 8.43 8.01 1nhlA1 GLY 63 HA2 0.00 -0.03 0.43 -0.51 4.01 3.89 1nhlA1 GLY 63 HA3 0.00 0.08 0.39 -0.51 4.01 3.97 1nhlA1 LEU 64 H 0.00 0.60 -0.18 -0.55 8.37 8.25 1nhlA1 LEU 64 HA 0.00 -0.02 0.51 -0.75 4.35 4.08 1nhlA1 LEU 64 HB2 0.00 0.27 0.28 -0.04 1.64 2.15 1nhlA1 LEU 64 HB3 0.00 -0.06 0.00 -0.04 1.64 1.54 1nhlA1 LEU 64 HG 0.00 -0.06 0.07 -0.04 1.64 1.61 1nhlA1 LEU 64 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 1nhlA1 LEU 64 HD23 0.00 -0.01 0.02 -0.04 0.89 0.85 1nhlA1 ASP 65 H 0.00 0.45 -0.09 -0.55 8.40 8.20 1nhlA1 ASP 65 HA 0.00 -0.03 0.40 -0.75 4.63 4.25 1nhlA1 ASP 65 HB2 0.00 0.11 0.17 -0.04 2.71 2.96 1nhlA1 ASP 65 HB3 0.00 -0.05 0.14 -0.04 2.70 2.75 1nhlA1 GLN 66 H 0.00 0.31 -0.86 -0.55 8.47 7.38 1nhlA1 GLN 66 HA 0.00 0.12 0.91 -0.75 4.36 4.64 1nhlA1 GLN 66 HB2 0.00 0.19 0.20 -0.04 2.15 2.50 1nhlA1 GLN 66 HB3 0.00 -0.09 0.09 -0.04 2.02 1.98 1nhlA1 GLN 66 HG2 0.00 -0.06 -0.03 -0.04 2.40 2.28 1nhlA1 GLN 66 HG3 0.00 0.37 -0.03 -0.04 2.39 2.69 1nhlA1 GLN 66 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 1nhlA1 GLN 66 HE22 0.00 -0.01 -0.09 -0.04 7.69 7.55 1nhlA1 ILE 67 H 0.00 0.38 0.12 -0.55 8.25 8.20 1nhlA1 ILE 67 HA 0.00 0.01 0.45 -0.75 4.18 3.89 1nhlA1 ILE 67 HB 0.00 0.10 0.27 -0.04 1.89 2.22 1nhlA1 ILE 67 HG12 0.00 -0.05 0.07 -0.04 1.49 1.47 1nhlA1 ILE 67 HG13 0.00 0.16 0.17 -0.04 1.21 1.50 1nhlA1 ILE 67 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.76 1nhlA1 ILE 67 HD13 0.00 -0.02 0.03 -0.04 0.88 0.85 1nhlA1 ASN 68 H 0.00 0.52 0.07 -0.55 8.53 8.58 1nhlA1 ASN 68 HA 0.00 0.03 0.36 -0.75 4.76 4.39 1nhlA1 ASN 68 HB2 0.00 -0.02 0.08 -0.04 2.88 2.90 1nhlA1 ASN 68 HB3 0.00 0.00 0.09 -0.04 2.79 2.85 1nhlA1 ASN 68 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.91 1nhlA1 ASN 68 HD22 0.00 -0.03 -0.08 -0.04 7.74 7.59 1nhlA1 LYS 69 H 0.00 0.10 -0.88 -0.55 8.42 7.09 1nhlA1 LYS 69 HA 0.00 0.00 0.40 -0.75 4.32 3.96 1nhlA1 LYS 69 HB2 0.00 0.28 0.18 -0.04 1.87 2.29 1nhlA1 LYS 69 HB3 0.00 -0.09 0.01 -0.04 1.79 1.67 1nhlA1 LYS 69 HG2 0.00 0.17 0.07 -0.04 1.46 1.66 1nhlA1 LYS 69 HG3 0.00 -0.03 0.17 -0.04 1.46 1.55 1nhlA1 LYS 69 HD2 0.00 -0.02 0.05 -0.04 1.69 1.67 1nhlA1 LYS 69 HD3 0.00 -0.06 0.03 -0.04 1.68 1.61 1nhlA1 LYS 69 HE2 0.00 0.03 0.03 -0.04 2.99 3.00 1nhlA1 LYS 69 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 1nhlA1 ASP 70 H 0.00 0.31 -0.00 -0.55 8.40 8.16 1nhlA1 ASP 70 HA 0.00 -0.04 0.26 -0.75 4.63 4.09 1nhlA1 ASP 70 HB2 0.00 0.15 0.19 -0.04 2.71 3.02 1nhlA1 ASP 70 HB3 0.00 -0.08 0.15 -0.04 2.70 2.73 1nhlA1 ARG 72 HA 0.00 -0.13 0.40 -0.75 4.34 3.86 1nhlA1 ARG 72 HB2 0.00 0.32 0.31 -0.04 1.90 2.49 1nhlA1 ARG 72 HB3 0.00 0.02 0.14 -0.04 1.80 1.92 1nhlA1 ARG 72 HG2 0.00 -0.05 -0.01 -0.04 1.67 1.58 1nhlA1 ARG 72 HG3 0.00 -0.08 -0.04 -0.04 1.67 1.51 1nhlA1 ARG 72 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 1nhlA1 ARG 72 HD3 0.00 -0.06 0.02 -0.04 3.22 3.14 1nhlA1 GLU 73 H 0.00 0.52 -0.32 -0.55 8.60 8.25 1nhlA1 GLU 73 HA 0.00 0.05 0.63 -0.75 4.29 4.22 1nhlA1 GLU 73 HB2 0.00 -0.08 0.08 -0.04 2.09 2.05 1nhlA1 GLU 73 HB3 0.00 0.01 0.07 -0.04 1.99 2.03 1nhlA1 GLU 73 HG2 0.00 0.27 0.08 -0.04 2.34 2.65 1nhlA1 GLU 73 HG3 0.00 -0.05 -0.07 -0.04 2.34 2.18 1nhlA1 THR 74 H 0.00 0.97 0.43 -0.55 8.28 9.13 1nhlA1 THR 74 HA 0.00 0.01 0.45 -0.75 4.39 4.10 1nhlA1 THR 74 HB 0.00 0.03 0.02 -0.04 4.32 4.33 1nhlA1 THR 74 HG23 0.00 -0.02 -0.13 -0.04 1.22 1.03 1nhlA1 GLU 75 H 0.00 0.29 -0.20 -0.55 8.60 8.14 1nhlA1 GLU 75 HA 0.00 0.02 0.37 -0.75 4.29 3.93 1nhlA1 GLU 75 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 1nhlA1 GLU 75 HB3 0.00 0.17 0.01 -0.04 1.99 2.13 1nhlA1 GLU 75 HG2 0.00 -0.00 -0.02 -0.04 2.34 2.27 1nhlA1 GLU 75 HG3 0.00 -0.04 0.07 -0.04 2.34 2.33 1nhlA1 LYS 76 H 0.00 0.16 -0.85 -0.55 8.42 7.18 1nhlA1 LYS 76 HA 0.00 0.05 0.62 -0.75 4.32 4.24 1nhlA1 LYS 76 HB2 0.00 0.16 0.26 -0.04 1.87 2.24 1nhlA1 LYS 76 HB3 0.00 -0.07 0.06 -0.04 1.79 1.74 1nhlA1 LYS 76 HG2 0.00 -0.07 0.02 -0.04 1.46 1.37 1nhlA1 LYS 76 HG3 0.00 0.36 0.18 -0.04 1.46 1.95 1nhlA1 LYS 76 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.56 1nhlA1 LYS 76 HD3 0.00 -0.06 0.00 -0.04 1.68 1.58 1nhlA1 LYS 76 HE2 0.00 0.14 -0.10 -0.04 2.99 2.99 1nhlA1 LYS 76 HE3 0.00 -0.05 -0.06 -0.04 2.99 2.84 1nhlA1 THR 77 H 0.00 0.68 0.16 -0.55 8.28 8.57 1nhlA1 THR 77 HA 0.00 0.02 0.42 -0.75 4.39 4.07 1nhlA1 THR 77 HB 0.00 0.09 0.16 -0.04 4.32 4.53 1nhlA1 THR 77 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.07 1nhlA1 LEU 78 H 0.00 0.47 -0.22 -0.55 8.37 8.07 1nhlA1 LEU 78 HA 0.00 0.01 0.31 -0.75 4.35 3.91 1nhlA1 LEU 78 HB2 0.00 0.14 0.06 -0.04 1.64 1.80 1nhlA1 LEU 78 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.54 1nhlA1 LEU 78 HG 0.00 0.32 0.04 -0.04 1.64 1.96 1nhlA1 LEU 78 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.84 1nhlA1 LEU 78 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1nhlA1 THR 79 H 0.00 0.27 -0.41 -0.55 8.28 7.59 1nhlA1 THR 79 HA 0.00 -0.04 0.32 -0.75 4.39 3.91 1nhlA1 THR 79 HB 0.00 0.36 0.18 -0.04 4.32 4.82 1nhlA1 THR 79 HG23 0.00 -0.04 -0.06 -0.04 1.22 1.08 1nhlA1 GLU 80 H 0.00 0.34 -0.42 -0.55 8.60 7.98 1nhlA1 GLU 80 HA 0.00 0.03 0.59 -0.75 4.29 4.16 1nhlA1 GLU 80 HB2 0.00 0.09 0.16 -0.04 2.09 2.30 1nhlA1 GLU 80 HB3 0.00 -0.07 0.21 -0.04 1.99 2.08 1nhlA1 GLU 80 HG2 0.00 -0.05 0.00 -0.04 2.34 2.25 1nhlA1 GLU 80 HG3 0.00 0.09 0.02 -0.04 2.34 2.41 1nhlA1 LEU 81 H 0.00 0.38 -0.75 -0.55 8.37 7.46 1nhlA1 LEU 81 HA 0.00 0.11 0.67 -0.75 4.35 4.37 1nhlA1 LEU 81 HB2 0.00 0.25 0.14 -0.04 1.64 2.00 1nhlA1 LEU 81 HB3 0.00 -0.13 0.07 -0.04 1.64 1.54 1nhlA1 LEU 81 HG 0.00 0.37 -0.34 -0.04 1.64 1.63 1nhlA1 LEU 81 HD13 0.00 -0.07 -0.09 -0.04 0.93 0.72 1nhlA1 LEU 81 HD23 0.00 0.00 0.02 -0.04 0.89 0.87