============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 31 1.000 4.256 1.379 4.355 -99.200 -91.000 PHE 52 1.000 -6.959 -2.300 -4.963 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fvaA15 ALA 1 HA -0.02 0.00 0.12 -0.75 4.34 3.69 2fvaA15 ALA 1 HB3 -0.02 0.01 -0.13 -0.04 1.41 1.24 2fvaA15 LYS 2 H -0.02 0.11 0.07 -0.55 8.42 8.03 2fvaA15 LYS 2 HA 0.00 0.23 0.74 -0.75 4.32 4.53 2fvaA15 LYS 2 HB2 -0.00 -0.04 0.13 -0.04 1.87 1.91 2fvaA15 LYS 2 HB3 0.01 -0.08 0.11 -0.04 1.79 1.79 2fvaA15 LYS 2 HG2 -0.00 0.07 -0.00 -0.04 1.46 1.49 2fvaA15 LYS 2 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.40 2fvaA15 LYS 2 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 2fvaA15 LYS 2 HD3 0.00 -0.02 0.03 -0.04 1.68 1.66 2fvaA15 LYS 2 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2fvaA15 LYS 2 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 2fvaA15 LYS 3 H 0.01 0.25 0.18 -0.55 8.42 8.31 2fvaA15 LYS 3 HA 0.02 0.08 0.38 -0.75 4.32 4.05 2fvaA15 LYS 3 HB2 0.02 0.00 0.13 -0.04 1.87 1.97 2fvaA15 LYS 3 HB3 0.02 0.05 0.03 -0.04 1.79 1.85 2fvaA15 LYS 3 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 2fvaA15 LYS 3 HG3 0.01 0.02 0.13 -0.04 1.46 1.58 2fvaA15 LYS 3 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2fvaA15 LYS 3 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 2fvaA15 LYS 3 HE2 0.01 -0.01 0.06 -0.04 2.99 3.01 2fvaA15 LYS 3 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 2fvaA15 GLU 4 H 0.03 0.10 -0.14 -0.55 8.60 8.04 2fvaA15 GLU 4 HA 0.04 0.12 0.37 -0.75 4.29 4.07 2fvaA15 GLU 4 HB2 0.06 0.11 0.01 -0.04 2.09 2.23 2fvaA15 GLU 4 HB3 0.03 0.02 0.09 -0.04 1.99 2.10 2fvaA15 GLU 4 HG2 0.03 -0.28 0.00 -0.04 2.34 2.06 2fvaA15 GLU 4 HG3 0.07 0.13 -0.16 -0.04 2.34 2.34 2fvaA15 THR 5 H 0.04 0.05 -0.30 -0.55 8.28 7.53 2fvaA15 THR 5 HA 0.23 0.15 0.46 -0.75 4.39 4.47 2fvaA15 THR 5 HB -0.02 0.02 0.06 -0.04 4.32 4.33 2fvaA15 THR 5 HG23 -0.26 0.05 0.03 -0.04 1.22 1.00 2fvaA15 ILE 6 H 0.03 0.57 -0.13 -0.55 8.25 8.18 2fvaA15 ILE 6 HA 0.04 0.00 0.36 -0.75 4.18 3.83 2fvaA15 ILE 6 HB 0.03 0.06 0.11 -0.04 1.89 2.05 2fvaA15 ILE 6 HG12 0.02 -0.06 -0.09 -0.04 1.49 1.32 2fvaA15 ILE 6 HG13 0.01 0.12 -0.08 -0.04 1.21 1.22 2fvaA15 ILE 6 HG23 0.03 -0.03 -0.17 -0.04 0.93 0.72 2fvaA15 ILE 6 HD13 0.01 -0.01 -0.24 -0.04 0.88 0.60 2fvaA15 ASP 7 H 0.05 0.73 -0.16 -0.55 8.40 8.46 2fvaA15 ASP 7 HA 0.03 -0.02 0.35 -0.75 4.63 4.24 2fvaA15 ASP 7 HB2 0.03 0.05 0.10 -0.04 2.71 2.85 2fvaA15 ASP 7 HB3 0.04 0.11 0.06 -0.04 2.70 2.87 2fvaA15 LYS 8 H 0.09 0.34 -0.39 -0.55 8.42 7.91 2fvaA15 LYS 8 HA 0.02 0.05 0.41 -0.75 4.32 4.03 2fvaA15 LYS 8 HB2 0.31 0.12 0.20 -0.04 1.87 2.46 2fvaA15 LYS 8 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.72 2fvaA15 LYS 8 HG2 0.06 0.03 0.09 -0.04 1.46 1.60 2fvaA15 LYS 8 HG3 0.15 -0.03 0.01 -0.04 1.46 1.55 2fvaA15 LYS 8 HD2 -0.10 -0.04 0.02 -0.04 1.69 1.54 2fvaA15 LYS 8 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.56 2fvaA15 LYS 8 HE2 -0.23 -0.01 -0.04 -0.04 2.99 2.68 2fvaA15 LYS 8 HE3 -0.66 0.00 -0.06 -0.04 2.99 2.23 2fvaA15 VAL 9 H 0.12 0.59 -0.10 -0.55 8.24 8.30 2fvaA15 VAL 9 HA 0.09 0.05 0.37 -0.75 4.13 3.89 2fvaA15 VAL 9 HB 0.06 0.06 0.15 -0.04 2.12 2.34 2fvaA15 VAL 9 HG13 0.02 -0.03 -0.12 -0.04 0.97 0.80 2fvaA15 VAL 9 HG23 0.09 0.04 -0.03 -0.04 0.95 1.01 2fvaA15 SER 10 H 0.05 0.60 -0.18 -0.55 8.46 8.39 2fvaA15 SER 10 HA 0.05 -0.04 0.36 -0.75 4.49 4.11 2fvaA15 SER 10 HB2 0.04 -0.06 -0.02 -0.04 3.95 3.87 2fvaA15 SER 10 HB3 0.04 -0.03 0.04 -0.04 3.93 3.94 2fvaA15 ASP 11 H 0.03 0.53 -0.25 -0.55 8.40 8.16 2fvaA15 ASP 11 HA 0.01 -0.02 0.33 -0.75 4.63 4.19 2fvaA15 ASP 11 HB2 0.00 0.06 0.13 -0.04 2.71 2.87 2fvaA15 ASP 11 HB3 -0.01 0.16 0.14 -0.04 2.70 2.95 2fvaA15 ILE 12 H 0.01 0.50 -0.25 -0.55 8.25 7.96 2fvaA15 ILE 12 HA -0.01 0.03 0.37 -0.75 4.18 3.81 2fvaA15 ILE 12 HB 0.01 0.17 0.18 -0.04 1.89 2.21 2fvaA15 ILE 12 HG12 -0.01 -0.05 -0.20 -0.04 1.49 1.20 2fvaA15 ILE 12 HG13 -0.03 -0.02 -0.02 -0.04 1.21 1.10 2fvaA15 ILE 12 HG23 -0.02 -0.03 -0.16 -0.04 0.93 0.69 2fvaA15 ILE 12 HD13 -0.04 -0.03 -0.04 -0.04 0.88 0.73 2fvaA15 VAL 13 H 0.01 0.47 -0.18 -0.55 8.24 7.99 2fvaA15 VAL 13 HA 0.01 0.02 0.43 -0.75 4.13 3.84 2fvaA15 VAL 13 HB 0.05 0.11 0.15 -0.04 2.12 2.40 2fvaA15 VAL 13 HG13 0.10 -0.03 -0.04 -0.04 0.97 0.97 2fvaA15 VAL 13 HG23 0.01 0.04 0.04 -0.04 0.95 1.00 2fvaA15 LYS 14 H 0.02 0.64 -0.09 -0.55 8.42 8.43 2fvaA15 LYS 14 HA 0.02 -0.00 0.37 -0.75 4.32 3.95 2fvaA15 LYS 14 HB2 0.01 0.21 -0.04 -0.04 1.87 2.01 2fvaA15 LYS 14 HB3 0.01 -0.25 -0.26 -0.04 1.79 1.26 2fvaA15 LYS 14 HG2 0.03 -0.03 0.01 -0.04 1.46 1.43 2fvaA15 LYS 14 HG3 0.02 0.04 -0.26 -0.04 1.46 1.22 2fvaA15 LYS 14 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.54 2fvaA15 LYS 14 HD3 0.02 -0.07 -0.12 -0.04 1.68 1.47 2fvaA15 LYS 14 HE2 0.02 -0.08 -0.05 -0.04 2.99 2.84 2fvaA15 LYS 14 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2fvaA15 GLU 15 H 0.01 0.66 -0.23 -0.55 8.60 8.49 2fvaA15 GLU 15 HA 0.00 -0.00 0.43 -0.75 4.29 3.96 2fvaA15 GLU 15 HB2 -0.01 0.20 0.12 -0.04 2.09 2.36 2fvaA15 GLU 15 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.94 2fvaA15 GLU 15 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 2fvaA15 GLU 15 HG3 -0.00 0.17 0.06 -0.04 2.34 2.53 2fvaA15 LYS 16 H 0.01 0.34 -0.62 -0.55 8.42 7.59 2fvaA15 LYS 16 HA 0.00 0.03 0.44 -0.75 4.32 4.04 2fvaA15 LYS 16 HB2 0.02 0.11 0.16 -0.04 1.87 2.12 2fvaA15 LYS 16 HB3 0.01 -0.11 0.06 -0.04 1.79 1.72 2fvaA15 LYS 16 HG2 0.01 0.26 0.24 -0.04 1.46 1.93 2fvaA15 LYS 16 HG3 0.01 -0.12 0.10 -0.04 1.46 1.41 2fvaA15 LYS 16 HD2 -0.00 -0.12 -0.04 -0.04 1.69 1.49 2fvaA15 LYS 16 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 2fvaA15 LYS 16 HE2 -0.01 0.14 -0.03 -0.04 2.99 3.05 2fvaA15 LYS 16 HE3 -0.02 -0.10 -0.15 -0.04 2.99 2.68 2fvaA15 LEU 17 H 0.02 0.28 -0.12 -0.55 8.37 8.00 2fvaA15 LEU 17 HA 0.01 0.16 0.78 -0.75 4.35 4.54 2fvaA15 LEU 17 HB2 0.01 -0.02 0.06 -0.04 1.64 1.65 2fvaA15 LEU 17 HB3 0.02 -0.03 0.04 -0.04 1.64 1.62 2fvaA15 LEU 17 HG 0.02 0.15 0.08 -0.04 1.64 1.85 2fvaA15 LEU 17 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.84 2fvaA15 LEU 17 HD23 0.03 0.04 -0.02 -0.04 0.89 0.90 2fvaA15 ALA 18 H 0.01 0.11 -0.45 -0.55 8.40 7.52 2fvaA15 ALA 18 HA 0.00 0.02 0.32 -0.75 4.34 3.93 2fvaA15 ALA 18 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 2fvaA15 LEU 19 H 0.01 0.49 -0.07 -0.55 8.37 8.25 2fvaA15 LEU 19 HA 0.01 0.16 0.82 -0.75 4.35 4.57 2fvaA15 LEU 19 HB2 0.01 0.08 0.05 -0.04 1.64 1.75 2fvaA15 LEU 19 HB3 0.01 -0.16 0.13 -0.04 1.64 1.59 2fvaA15 LEU 19 HG 0.01 -0.10 0.06 -0.04 1.64 1.57 2fvaA15 LEU 19 HD13 0.01 0.06 -0.39 -0.04 0.93 0.57 2fvaA15 LEU 19 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.84 2fvaA15 GLY 20 H 0.01 0.08 0.12 -0.55 8.43 8.10 2fvaA15 GLY 20 HA2 0.01 0.07 0.25 -0.51 4.01 3.82 2fvaA15 GLY 20 HA3 0.01 0.21 0.67 -0.51 4.01 4.38 2fvaA15 ALA 21 H 0.01 -0.07 -0.07 -0.55 8.40 7.72 2fvaA15 ALA 21 HA 0.00 0.21 0.56 -0.75 4.34 4.36 2fvaA15 ALA 21 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 2fvaA15 ASP 22 H 0.00 0.08 0.09 -0.55 8.40 8.03 2fvaA15 ASP 22 HA 0.00 0.27 0.77 -0.75 4.63 4.92 2fvaA15 ASP 22 HB2 0.00 -0.02 0.05 -0.04 2.71 2.70 2fvaA15 ASP 22 HB3 0.00 0.01 0.15 -0.04 2.70 2.83 2fvaA15 VAL 23 H 0.01 -0.05 -0.18 -0.55 8.24 7.47 2fvaA15 VAL 23 HA 0.01 0.12 0.69 -0.75 4.13 4.20 2fvaA15 VAL 23 HB 0.01 -0.09 0.05 -0.04 2.12 2.05 2fvaA15 VAL 23 HG13 0.01 0.08 -0.02 -0.04 0.97 1.00 2fvaA15 VAL 23 HG23 0.01 -0.02 0.02 -0.04 0.95 0.92 2fvaA15 VAL 24 H 0.01 0.11 0.14 -0.55 8.24 7.95 2fvaA15 VAL 24 HA 0.01 0.07 0.36 -0.75 4.13 3.82 2fvaA15 VAL 24 HB 0.01 -0.02 0.06 -0.04 2.12 2.13 2fvaA15 VAL 24 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 2fvaA15 VAL 24 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 2fvaA15 VAL 25 H 0.01 0.19 0.15 -0.55 8.24 8.04 2fvaA15 VAL 25 HA 0.02 0.14 0.87 -0.75 4.13 4.40 2fvaA15 VAL 25 HB 0.02 0.09 -0.08 -0.04 2.12 2.11 2fvaA15 VAL 25 HG13 0.01 -0.00 0.05 -0.04 0.97 1.00 2fvaA15 VAL 25 HG23 0.03 -0.02 -0.16 -0.04 0.95 0.75 2fvaA15 THR 26 H 0.02 0.26 0.14 -0.55 8.28 8.16 2fvaA15 THR 26 HA 0.02 0.21 0.77 -0.75 4.39 4.64 2fvaA15 THR 26 HB 0.01 -0.18 -0.02 -0.04 4.32 4.09 2fvaA15 THR 26 HG23 0.01 0.05 -0.21 -0.04 1.22 1.03 2fvaA15 ALA 27 H 0.02 0.27 0.13 -0.55 8.40 8.28 2fvaA15 ALA 27 HA 0.04 0.14 0.47 -0.75 4.34 4.23 2fvaA15 ALA 27 HB3 0.02 0.06 0.04 -0.04 1.41 1.49 2fvaA15 ASP 28 H 0.02 0.13 -0.23 -0.55 8.40 7.77 2fvaA15 ASP 28 HA 0.02 0.08 0.82 -0.75 4.63 4.79 2fvaA15 ASP 28 HB2 0.00 0.08 0.17 -0.04 2.71 2.92 2fvaA15 ASP 28 HB3 0.01 0.02 0.03 -0.04 2.70 2.71 2fvaA15 SER 29 H 0.03 0.27 -0.61 -0.55 8.46 7.59 2fvaA15 SER 29 HA 0.00 0.13 0.35 -0.75 4.49 4.22 2fvaA15 SER 29 HB2 0.02 -0.12 0.12 -0.04 3.95 3.92 2fvaA15 SER 29 HB3 0.04 -0.01 -0.07 -0.04 3.93 3.85 2fvaA15 GLU 30 H 0.01 -0.14 -0.59 -0.55 8.60 7.33 2fvaA15 GLU 30 HA -0.11 -0.16 0.39 -0.75 4.29 3.65 2fvaA15 GLU 30 HB2 -0.08 0.22 0.01 -0.04 2.09 2.19 2fvaA15 GLU 30 HB3 -0.18 0.30 0.16 -0.04 1.99 2.23 2fvaA15 GLU 30 HG2 -0.07 -0.12 0.05 -0.04 2.34 2.16 2fvaA15 GLU 30 HG3 -0.04 0.19 -0.23 -0.04 2.34 2.22 2fvaA15 PHE 31 H 0.11 -0.04 0.05 -0.55 8.34 7.91 2fvaA15 PHE 31 HA 0.01 0.08 0.22 -0.75 4.62 4.18 2fvaA15 PHE 31 HB2 0.01 0.05 0.07 -0.04 3.15 3.24 2fvaA15 PHE 31 HB3 0.01 -0.08 0.06 -0.04 3.06 3.01 2fvaA15 PHE 31 HD2 0.01 -0.10 -0.25 -0.04 7.28 6.90 2fvaA15 PHE 31 HE2 0.00 0.22 -0.21 -0.04 7.38 7.36 2fvaA15 PHE 31 HZ 0.00 0.10 -0.09 -0.04 7.32 7.29 2fvaA15 SER 32 H -0.72 -0.05 -1.10 -0.55 8.46 6.04 2fvaA15 SER 32 HA -0.13 0.10 0.62 -0.75 4.49 4.33 2fvaA15 SER 32 HB2 -0.17 -0.24 -0.04 -0.04 3.95 3.46 2fvaA15 SER 32 HB3 -0.07 0.13 -0.18 -0.04 3.93 3.77 2fvaA15 LYS 33 H -0.09 0.05 0.11 -0.55 8.42 7.93 2fvaA15 LYS 33 HA -0.10 0.24 0.73 -0.75 4.32 4.42 2fvaA15 LYS 33 HB2 -0.04 -0.22 0.24 -0.04 1.87 1.80 2fvaA15 LYS 33 HB3 -0.05 0.07 0.06 -0.04 1.79 1.84 2fvaA15 LYS 33 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.33 2fvaA15 LYS 33 HG3 -0.03 0.02 0.04 -0.04 1.46 1.45 2fvaA15 LYS 33 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.59 2fvaA15 LYS 33 HD3 -0.07 0.09 -0.14 -0.04 1.68 1.52 2fvaA15 LYS 33 HE2 -0.03 0.07 -0.05 -0.04 2.99 2.93 2fvaA15 LYS 33 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.87 2fvaA15 LEU 34 H -0.04 0.06 0.16 -0.55 8.37 8.00 2fvaA15 LEU 34 HA -0.03 0.18 0.41 -0.75 4.35 4.15 2fvaA15 LEU 34 HB2 -0.02 0.08 0.13 -0.04 1.64 1.79 2fvaA15 LEU 34 HB3 -0.02 -0.23 0.17 -0.04 1.64 1.52 2fvaA15 LEU 34 HG -0.01 -0.04 -0.33 -0.04 1.64 1.22 2fvaA15 LEU 34 HD13 -0.01 0.03 0.02 -0.04 0.93 0.93 2fvaA15 LEU 34 HD23 -0.00 0.02 -0.12 -0.04 0.89 0.74 2fvaA15 GLY 35 H -0.05 -0.07 -0.14 -0.55 8.43 7.63 2fvaA15 GLY 35 HA2 -0.02 0.01 0.17 -0.51 4.01 3.66 2fvaA15 GLY 35 HA3 -0.03 0.24 0.41 -0.51 4.01 4.12 2fvaA15 ALA 36 H 0.00 -0.28 -0.10 -0.55 8.40 7.47 2fvaA15 ALA 36 HA 0.03 0.18 0.41 -0.75 4.34 4.20 2fvaA15 ALA 36 HB3 0.01 0.05 -0.14 -0.04 1.41 1.29 2fvaA15 ASP 37 H 0.01 -0.21 0.14 -0.55 8.40 7.80 2fvaA15 ASP 37 HA 0.01 0.13 0.45 -0.75 4.63 4.46 2fvaA15 ASP 37 HB2 0.00 -0.09 0.16 -0.04 2.71 2.74 2fvaA15 ASP 37 HB3 0.01 -0.01 0.12 -0.04 2.70 2.79 2fvaA15 SER 38 H 0.03 0.13 -0.08 -0.55 8.46 7.99 2fvaA15 SER 38 HA 0.02 0.17 0.48 -0.75 4.49 4.40 2fvaA15 SER 38 HB2 0.02 -0.10 0.02 -0.04 3.95 3.85 2fvaA15 SER 38 HB3 0.02 -0.01 -0.17 -0.04 3.93 3.73 2fvaA15 LEU 39 H 0.02 0.14 0.08 -0.55 8.37 8.06 2fvaA15 LEU 39 HA 0.02 0.19 0.46 -0.75 4.35 4.26 2fvaA15 LEU 39 HB2 0.01 0.04 0.25 -0.04 1.64 1.90 2fvaA15 LEU 39 HB3 0.01 -0.11 0.21 -0.04 1.64 1.71 2fvaA15 LEU 39 HG 0.01 0.06 0.06 -0.04 1.64 1.74 2fvaA15 LEU 39 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2fvaA15 LEU 39 HD23 0.01 0.02 0.05 -0.04 0.89 0.93 2fvaA15 ASP 40 H 0.01 0.17 0.13 -0.55 8.40 8.16 2fvaA15 ASP 40 HA 0.01 0.03 0.35 -0.75 4.63 4.27 2fvaA15 ASP 40 HB2 0.03 -0.03 -0.26 -0.04 2.71 2.41 2fvaA15 ASP 40 HB3 0.04 0.28 -0.03 -0.04 2.70 2.95 2fvaA15 THR 41 H 0.02 -0.01 -1.26 -0.55 8.28 6.48 2fvaA15 THR 41 HA -0.02 0.11 0.40 -0.75 4.39 4.13 2fvaA15 THR 41 HB 0.00 -0.08 0.03 -0.04 4.32 4.24 2fvaA15 THR 41 HG23 -0.01 0.04 0.04 -0.04 1.22 1.24 2fvaA15 VAL 42 H -0.00 0.05 -0.20 -0.55 8.24 7.54 2fvaA15 VAL 42 HA -0.01 0.10 0.35 -0.75 4.13 3.82 2fvaA15 VAL 42 HB -0.00 -0.04 0.01 -0.04 2.12 2.04 2fvaA15 VAL 42 HG13 -0.00 0.03 -0.07 -0.04 0.97 0.89 2fvaA15 VAL 42 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 2fvaA15 GLU 43 H -0.01 0.08 -0.52 -0.55 8.60 7.61 2fvaA15 GLU 43 HA -0.01 0.10 0.47 -0.75 4.29 4.09 2fvaA15 GLU 43 HB2 -0.00 0.18 0.15 -0.04 2.09 2.38 2fvaA15 GLU 43 HB3 -0.01 0.06 0.00 -0.04 1.99 2.00 2fvaA15 GLU 43 HG2 -0.00 0.05 0.00 -0.04 2.34 2.35 2fvaA15 GLU 43 HG3 -0.00 -0.16 -0.00 -0.04 2.34 2.13 2fvaA15 ILE 44 H -0.03 0.40 -0.03 -0.55 8.25 8.04 2fvaA15 ILE 44 HA -0.05 0.08 0.41 -0.75 4.18 3.88 2fvaA15 ILE 44 HB -0.11 0.04 0.13 -0.04 1.89 1.91 2fvaA15 ILE 44 HG12 -0.04 0.23 0.11 -0.04 1.49 1.75 2fvaA15 ILE 44 HG13 -0.11 -0.00 -0.01 -0.04 1.21 1.05 2fvaA15 ILE 44 HG23 -0.20 -0.01 -0.09 -0.04 0.93 0.59 2fvaA15 ILE 44 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 2fvaA15 VAL 45 H -0.04 0.69 -0.02 -0.55 8.24 8.32 2fvaA15 VAL 45 HA -0.03 0.02 0.36 -0.75 4.13 3.72 2fvaA15 VAL 45 HB -0.03 0.05 0.06 -0.04 2.12 2.16 2fvaA15 VAL 45 HG13 -0.01 0.00 -0.01 -0.04 0.97 0.91 2fvaA15 VAL 45 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.74 2fvaA15 MET 46 H -0.01 0.38 -0.32 -0.55 8.47 7.97 2fvaA15 MET 46 HA -0.00 0.03 0.41 -0.75 4.52 4.20 2fvaA15 MET 46 HB2 -0.01 0.16 0.19 -0.04 2.15 2.45 2fvaA15 MET 46 HB3 -0.01 -0.02 0.00 -0.04 2.03 1.96 2fvaA15 MET 46 HG2 -0.01 0.06 0.12 -0.04 2.63 2.77 2fvaA15 MET 46 HG3 -0.00 -0.05 0.04 -0.04 2.56 2.51 2fvaA15 MET 46 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 2fvaA15 ASN 47 H -0.01 0.45 -0.29 -0.55 8.53 8.14 2fvaA15 ASN 47 HA -0.01 0.04 0.42 -0.75 4.76 4.45 2fvaA15 ASN 47 HB2 -0.02 0.21 0.18 -0.04 2.88 3.21 2fvaA15 ASN 47 HB3 -0.02 0.02 0.11 -0.04 2.79 2.86 2fvaA15 ASN 47 HD21 -0.03 -0.07 0.19 -0.04 7.03 7.08 2fvaA15 ASN 47 HD22 -0.03 0.01 0.02 -0.04 7.74 7.69 2fvaA15 LEU 48 H 0.00 0.60 -0.14 -0.55 8.37 8.29 2fvaA15 LEU 48 HA 0.11 0.03 0.43 -0.75 4.35 4.17 2fvaA15 LEU 48 HB2 0.02 0.08 0.12 -0.04 1.64 1.82 2fvaA15 LEU 48 HB3 0.11 -0.05 -0.03 -0.04 1.64 1.63 2fvaA15 LEU 48 HG -0.00 0.12 0.06 -0.04 1.64 1.78 2fvaA15 LEU 48 HD13 -0.06 -0.03 -0.08 -0.04 0.93 0.72 2fvaA15 LEU 48 HD23 0.11 -0.02 -0.02 -0.04 0.89 0.92 2fvaA15 GLU 49 H 0.03 0.72 -0.11 -0.55 8.60 8.69 2fvaA15 GLU 49 HA 0.08 -0.04 0.31 -0.75 4.29 3.88 2fvaA15 GLU 49 HB2 0.02 -0.01 0.04 -0.04 2.09 2.09 2fvaA15 GLU 49 HB3 0.02 0.03 0.08 -0.04 1.99 2.08 2fvaA15 GLU 49 HG2 0.02 0.12 -0.19 -0.04 2.34 2.25 2fvaA15 GLU 49 HG3 0.03 -0.18 -0.50 -0.04 2.34 1.65 2fvaA15 GLU 50 H 0.01 0.77 -0.14 -0.55 8.60 8.70 2fvaA15 GLU 50 HA 0.00 0.05 0.47 -0.75 4.29 4.05 2fvaA15 GLU 50 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.14 2fvaA15 GLU 50 HB3 -0.02 0.02 0.15 -0.04 1.99 2.10 2fvaA15 GLU 50 HG2 -0.03 0.02 -0.18 -0.04 2.34 2.11 2fvaA15 GLU 50 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 2fvaA15 GLU 51 H -0.02 0.62 -0.14 -0.55 8.60 8.50 2fvaA15 GLU 51 HA -0.13 0.01 0.42 -0.75 4.29 3.83 2fvaA15 GLU 51 HB2 -0.12 0.08 0.16 -0.04 2.09 2.17 2fvaA15 GLU 51 HB3 -0.22 -0.02 0.15 -0.04 1.99 1.86 2fvaA15 GLU 51 HG2 -0.37 -0.07 -0.04 -0.04 2.34 1.81 2fvaA15 GLU 51 HG3 -0.60 0.01 -0.17 -0.04 2.34 1.54 2fvaA15 PHE 52 H 0.08 0.53 -0.15 -0.55 8.34 8.25 2fvaA15 PHE 52 HA -0.01 0.07 0.60 -0.75 4.62 4.52 2fvaA15 PHE 52 HB2 -0.01 0.12 0.07 -0.04 3.15 3.29 2fvaA15 PHE 52 HB3 -0.01 0.01 0.03 -0.04 3.06 3.05 2fvaA15 PHE 52 HD2 -0.01 0.10 0.03 -0.04 7.28 7.35 2fvaA15 PHE 52 HE2 -0.01 -0.06 -0.06 -0.04 7.38 7.22 2fvaA15 PHE 52 HZ -0.01 -0.07 0.02 -0.04 7.32 7.22 2fvaA15 GLY 53 H 0.06 0.04 -0.66 -0.55 8.43 7.32 2fvaA15 GLY 53 HA2 0.03 -0.01 0.38 -0.51 4.01 3.90 2fvaA15 GLY 53 HA3 0.04 -0.07 0.34 -0.51 4.01 3.81 2fvaA15 ILE 54 H 0.09 0.04 -0.21 -0.55 8.25 7.63 2fvaA15 ILE 54 HA 0.03 0.37 0.64 -0.75 4.18 4.47 2fvaA15 ILE 54 HB 0.01 -0.16 0.13 -0.04 1.89 1.83 2fvaA15 ILE 54 HG12 0.12 0.02 -0.09 -0.04 1.49 1.50 2fvaA15 ILE 54 HG13 0.04 -0.13 -0.29 -0.04 1.21 0.78 2fvaA15 ILE 54 HG23 0.04 0.16 -0.20 -0.04 0.93 0.90 2fvaA15 ILE 54 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.65 2fvaA15 ASN 55 H 0.01 0.25 0.07 -0.55 8.53 8.31 2fvaA15 ASN 55 HA 0.01 0.13 0.79 -0.75 4.76 4.93 2fvaA15 ASN 55 HB2 0.00 -0.05 -0.03 -0.04 2.88 2.75 2fvaA15 ASN 55 HB3 0.01 0.11 -0.14 -0.04 2.79 2.72 2fvaA15 ASN 55 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 2fvaA15 ASN 55 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.65 2fvaA15 VAL 56 H 0.00 0.23 0.00 -0.55 8.24 7.92 2fvaA15 VAL 56 HA -0.01 0.14 0.85 -0.75 4.13 4.35 2fvaA15 VAL 56 HB -0.00 0.00 0.03 -0.04 2.12 2.11 2fvaA15 VAL 56 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.68 2fvaA15 VAL 56 HG23 -0.00 0.00 -0.20 -0.04 0.95 0.71 2fvaA15 ASP 57 H -0.01 0.19 0.12 -0.55 8.40 8.16 2fvaA15 ASP 57 HA -0.00 0.19 0.60 -0.75 4.63 4.67 2fvaA15 ASP 57 HB2 -0.00 -0.00 0.13 -0.04 2.71 2.79 2fvaA15 ASP 57 HB3 -0.00 -0.06 0.07 -0.04 2.70 2.66 2fvaA15 GLU 58 H -0.00 0.25 0.15 -0.55 8.60 8.45 2fvaA15 GLU 58 HA -0.00 0.13 0.26 -0.75 4.29 3.92 2fvaA15 GLU 58 HB2 0.00 -0.00 0.04 -0.04 2.09 2.09 2fvaA15 GLU 58 HB3 0.00 0.05 0.03 -0.04 1.99 2.04 2fvaA15 GLU 58 HG2 -0.00 0.03 0.02 -0.04 2.34 2.35 2fvaA15 GLU 58 HG3 -0.00 -0.00 0.10 -0.04 2.34 2.39 2fvaA15 ASP 59 H -0.00 -0.02 -0.70 -0.55 8.40 7.13 2fvaA15 ASP 59 HA 0.00 0.17 0.51 -0.75 4.63 4.55 2fvaA15 ASP 59 HB2 -0.00 -0.03 -0.02 -0.04 2.71 2.62 2fvaA15 ASP 59 HB3 0.00 0.06 0.00 -0.04 2.70 2.72 2fvaA15 LYS 60 H -0.00 0.42 -0.19 -0.55 8.42 8.09 2fvaA15 LYS 60 HA -0.00 0.16 0.69 -0.75 4.32 4.41 2fvaA15 LYS 60 HB2 -0.01 -0.10 0.16 -0.04 1.87 1.88 2fvaA15 LYS 60 HB3 -0.01 0.02 0.02 -0.04 1.79 1.77 2fvaA15 LYS 60 HG2 -0.01 -0.02 -0.05 -0.04 1.46 1.35 2fvaA15 LYS 60 HG3 -0.01 0.03 0.04 -0.04 1.46 1.49 2fvaA15 LYS 60 HD2 -0.01 -0.02 0.09 -0.04 1.69 1.71 2fvaA15 LYS 60 HD3 -0.00 0.02 0.07 -0.04 1.68 1.73 2fvaA15 LYS 60 HE2 -0.01 0.00 0.01 -0.04 2.99 2.96 2fvaA15 LYS 60 HE3 -0.02 0.04 0.04 -0.04 2.99 3.02 2fvaA15 ALA 61 H -0.00 0.23 -0.43 -0.55 8.40 7.65 2fvaA15 ALA 61 HA -0.01 0.17 0.76 -0.75 4.34 4.50 2fvaA15 ALA 61 HB3 -0.02 -0.00 -0.03 -0.04 1.41 1.31 2fvaA15 GLN 62 H 0.01 0.06 -0.42 -0.55 8.47 7.58 2fvaA15 GLN 62 HA 0.02 0.17 0.89 -0.75 4.36 4.70 2fvaA15 GLN 62 HB2 0.02 -0.02 0.01 -0.04 2.15 2.12 2fvaA15 GLN 62 HB3 0.01 0.23 0.04 -0.04 2.02 2.26 2fvaA15 GLN 62 HG2 0.01 0.01 -0.12 -0.04 2.40 2.26 2fvaA15 GLN 62 HG3 0.02 -0.00 -0.06 -0.04 2.39 2.30 2fvaA15 GLN 62 HE21 0.01 0.02 0.05 -0.04 6.97 7.01 2fvaA15 GLN 62 HE22 0.01 -0.08 0.04 -0.04 7.69 7.61 2fvaA15 ASP 63 H 0.03 0.03 -0.09 -0.55 8.40 7.82 2fvaA15 ASP 63 HA 0.06 0.26 0.71 -0.75 4.63 4.91 2fvaA15 ASP 63 HB2 0.02 -0.02 0.08 -0.04 2.71 2.75 2fvaA15 ASP 63 HB3 0.03 -0.00 0.15 -0.04 2.70 2.84 2fvaA15 ILE 64 H 0.09 0.14 -0.18 -0.55 8.25 7.75 2fvaA15 ILE 64 HA 0.06 0.06 0.69 -0.75 4.18 4.23 2fvaA15 ILE 64 HB 0.05 -0.02 0.07 -0.04 1.89 1.94 2fvaA15 ILE 64 HG12 0.02 -0.27 -0.04 -0.04 1.49 1.15 2fvaA15 ILE 64 HG13 -0.01 0.01 0.12 -0.04 1.21 1.29 2fvaA15 ILE 64 HG23 0.06 0.05 -0.09 -0.04 0.93 0.91 2fvaA15 ILE 64 HD13 0.01 -0.02 0.00 -0.04 0.88 0.83 2fvaA15 SER 65 H 0.07 0.07 0.16 -0.55 8.46 8.21 2fvaA15 SER 65 HA 0.06 0.15 0.39 -0.75 4.49 4.34 2fvaA15 SER 65 HB2 0.04 0.06 0.17 -0.04 3.95 4.18 2fvaA15 SER 65 HB3 0.05 -0.11 0.10 -0.04 3.93 3.93 2fvaA15 THR 66 H 0.03 0.12 0.16 -0.55 8.28 8.04 2fvaA15 THR 66 HA 0.10 0.02 0.37 -0.75 4.39 4.13 2fvaA15 THR 66 HB -0.02 0.18 0.23 -0.04 4.32 4.66 2fvaA15 THR 66 HG23 0.03 -0.03 0.07 -0.04 1.22 1.25 2fvaA15 ILE 67 H 0.14 0.07 0.24 -0.55 8.25 8.16 2fvaA15 ILE 67 HA 0.11 0.11 0.42 -0.75 4.18 4.06 2fvaA15 ILE 67 HB 0.07 0.13 0.30 -0.04 1.89 2.35 2fvaA15 ILE 67 HG12 0.11 0.07 -0.01 -0.04 1.49 1.61 2fvaA15 ILE 67 HG13 0.18 -0.19 0.12 -0.04 1.21 1.28 2fvaA15 ILE 67 HG23 0.05 0.02 -0.04 -0.04 0.93 0.92 2fvaA15 ILE 67 HD13 0.07 0.05 0.03 -0.04 0.88 0.99 2fvaA15 GLN 68 H 0.05 0.36 -0.06 -0.55 8.47 8.28 2fvaA15 GLN 68 HA 0.02 0.06 0.31 -0.75 4.36 4.00 2fvaA15 GLN 68 HB2 0.03 -0.10 0.02 -0.04 2.15 2.06 2fvaA15 GLN 68 HB3 0.02 0.11 -0.06 -0.04 2.02 2.05 2fvaA15 GLN 68 HG2 0.03 0.00 -0.19 -0.04 2.40 2.20 2fvaA15 GLN 68 HG3 0.02 0.02 -0.10 -0.04 2.39 2.29 2fvaA15 GLN 68 HE21 0.01 0.07 -0.02 -0.04 6.97 6.99 2fvaA15 GLN 68 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 2fvaA15 GLN 69 H 0.04 0.10 -0.36 -0.55 8.47 7.71 2fvaA15 GLN 69 HA 0.01 0.10 0.47 -0.75 4.36 4.18 2fvaA15 GLN 69 HB2 0.05 0.05 0.00 -0.04 2.15 2.21 2fvaA15 GLN 69 HB3 0.03 0.03 -0.00 -0.04 2.02 2.03 2fvaA15 GLN 69 HG2 0.02 -0.06 -0.02 -0.04 2.40 2.31 2fvaA15 GLN 69 HG3 0.02 0.00 0.05 -0.04 2.39 2.43 2fvaA15 GLN 69 HE21 0.00 0.04 0.00 -0.04 6.97 6.98 2fvaA15 GLN 69 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2fvaA15 ALA 70 H 0.05 0.44 -0.18 -0.55 8.40 8.17 2fvaA15 ALA 70 HA -0.01 0.02 0.38 -0.75 4.34 3.98 2fvaA15 ALA 70 HB3 -0.00 0.05 0.07 -0.04 1.41 1.49 2fvaA15 ALA 71 H 0.01 0.93 -0.10 -0.55 8.40 8.68 2fvaA15 ALA 71 HA -0.05 0.02 0.34 -0.75 4.34 3.90 2fvaA15 ALA 71 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.35 2fvaA15 ASP 72 H -0.02 0.38 -0.27 -0.55 8.40 7.94 2fvaA15 ASP 72 HA -0.04 -0.02 0.47 -0.75 4.63 4.28 2fvaA15 ASP 72 HB2 -0.01 0.10 0.17 -0.04 2.71 2.92 2fvaA15 ASP 72 HB3 -0.01 0.12 0.21 -0.04 2.70 2.98 2fvaA15 VAL 73 H -0.03 0.58 -0.13 -0.55 8.24 8.11 2fvaA15 VAL 73 HA -0.04 0.01 0.43 -0.75 4.13 3.78 2fvaA15 VAL 73 HB -0.04 0.16 0.20 -0.04 2.12 2.39 2fvaA15 VAL 73 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.81 2fvaA15 VAL 73 HG23 -0.01 0.00 0.05 -0.04 0.95 0.95 2fvaA15 ILE 74 H -0.10 0.49 -0.16 -0.55 8.25 7.92 2fvaA15 ILE 74 HA -0.15 0.03 0.36 -0.75 4.18 3.67 2fvaA15 ILE 74 HB -0.29 0.09 0.14 -0.04 1.89 1.78 2fvaA15 ILE 74 HG12 -0.12 -0.01 -0.05 -0.04 1.49 1.26 2fvaA15 ILE 74 HG13 -0.10 0.07 0.04 -0.04 1.21 1.18 2fvaA15 ILE 74 HG23 -0.95 -0.00 -0.13 -0.04 0.93 -0.19 2fvaA15 ILE 74 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.71 2fvaA15 GLU 75 H -0.14 0.47 -0.19 -0.55 8.60 8.18 2fvaA15 GLU 75 HA -0.15 0.01 0.36 -0.75 4.29 3.77 2fvaA15 GLU 75 HB2 -0.07 0.22 0.23 -0.04 2.09 2.43 2fvaA15 GLU 75 HB3 -0.06 -0.03 0.02 -0.04 1.99 1.88 2fvaA15 GLU 75 HG2 -0.09 -0.05 0.08 -0.04 2.34 2.24 2fvaA15 GLU 75 HG3 -0.11 0.22 0.13 -0.04 2.34 2.55 2fvaA15 GLY 76 H -0.07 0.45 -0.23 -0.55 8.43 8.04 2fvaA15 GLY 76 HA2 -0.04 0.02 0.48 -0.51 4.01 3.97 2fvaA15 GLY 76 HA3 -0.04 0.05 0.34 -0.51 4.01 3.86 2fvaA15 LEU 77 H -0.07 0.43 -0.18 -0.55 8.37 8.00 2fvaA15 LEU 77 HA -0.03 -0.03 0.53 -0.75 4.35 4.07 2fvaA15 LEU 77 HB2 -0.08 0.09 0.15 -0.04 1.64 1.76 2fvaA15 LEU 77 HB3 -0.03 -0.12 0.14 -0.04 1.64 1.59 2fvaA15 LEU 77 HG -0.04 0.13 0.10 -0.04 1.64 1.79 2fvaA15 LEU 77 HD13 -0.04 -0.05 -0.13 -0.04 0.93 0.67 2fvaA15 LEU 77 HD23 -0.02 -0.02 0.10 -0.04 0.89 0.91 2fvaA15 LEU 78 H -0.07 0.24 -0.71 -0.55 8.37 7.28 2fvaA15 LEU 78 HA -0.02 0.46 0.73 -0.75 4.35 4.77 2fvaA15 LEU 78 HB2 -0.10 0.13 0.14 -0.04 1.64 1.78 2fvaA15 LEU 78 HB3 -0.03 -0.11 0.05 -0.04 1.64 1.51 2fvaA15 LEU 78 HG -0.18 0.04 -0.12 -0.04 1.64 1.35 2fvaA15 LEU 78 HD13 -0.39 -0.06 -0.10 -0.04 0.93 0.33 2fvaA15 LEU 78 HD23 0.10 0.03 0.06 -0.04 0.89 1.04 2fvaA15 GLU 79 H -0.03 0.28 -0.29 -0.55 8.60 8.01 2fvaA15 GLU 79 HA -0.01 0.06 0.47 -0.75 4.29 4.05 2fvaA15 GLU 79 HB2 -0.02 0.04 0.26 -0.04 2.09 2.34 2fvaA15 GLU 79 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.92 2fvaA15 GLU 79 HG2 -0.03 0.22 0.18 -0.04 2.34 2.68 2fvaA15 GLU 79 HG3 -0.02 -0.08 0.10 -0.04 2.34 2.29 2fvaA15 LYS 80 H -0.01 0.18 0.04 -0.55 8.42 8.07 2fvaA15 LYS 80 HA -0.00 0.06 0.48 -0.75 4.32 4.10 2fvaA15 LYS 80 HB2 -0.00 -0.02 0.05 -0.04 1.87 1.86 2fvaA15 LYS 80 HB3 -0.01 -0.04 0.11 -0.04 1.79 1.81 2fvaA15 LYS 80 HG2 -0.00 0.10 -0.22 -0.04 1.46 1.29 2fvaA15 LYS 80 HG3 -0.01 -0.05 0.00 -0.04 1.46 1.36 2fvaA15 LYS 80 HD2 -0.01 -0.16 0.05 -0.04 1.69 1.52 2fvaA15 LYS 80 HD3 -0.01 0.04 0.12 -0.04 1.68 1.78 2fvaA15 LYS 80 HE2 -0.01 -0.07 0.06 -0.04 2.99 2.92 2fvaA15 LYS 80 HE3 -0.01 -0.04 0.18 -0.04 2.99 3.07 2fvaA15 LYS 81 H -0.01 0.12 -0.29 -0.55 8.42 7.69 2fvaA15 LYS 81 HA 0.01 0.07 0.87 -0.75 4.32 4.51 2fvaA15 LYS 81 HB2 0.00 -0.14 -0.03 -0.04 1.87 1.66 2fvaA15 LYS 81 HB3 0.00 0.10 0.22 -0.04 1.79 2.07 2fvaA15 LYS 81 HG2 0.02 0.47 -0.16 -0.04 1.46 1.75 2fvaA15 LYS 81 HG3 0.01 -0.09 0.02 -0.04 1.46 1.36 2fvaA15 LYS 81 HD2 0.01 -0.12 -0.08 -0.04 1.69 1.45 2fvaA15 LYS 81 HD3 0.01 -0.23 -0.23 -0.04 1.68 1.20 2fvaA15 LYS 81 HE2 0.02 0.46 -0.05 -0.04 2.99 3.37 2fvaA15 LYS 81 HE3 0.01 -0.09 -0.05 -0.04 2.99 2.81 2fvaA15 ALA 82 H 0.01 0.03 -0.03 -0.55 8.40 7.87 2fvaA15 ALA 82 HA 0.02 0.18 0.20 -0.75 4.34 3.99 2fvaA15 ALA 82 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46