============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 28 1.000 42.379 40.480 1.184 -99.200 -91.000 PHE 50 1.000 31.126 47.144 2.744 -99.200 -91.000 TYR 71 0.840 38.656 51.097 -3.352 -99.200 -91.000 HIS 75 0.900 37.993 54.668 -3.083 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fadB1 SER 1 HA 0.02 -0.09 0.18 -0.75 4.49 3.85 2fadB1 SER 1 HB2 0.03 -0.12 0.03 -0.04 3.95 3.85 2fadB1 SER 1 HB3 0.02 0.01 0.03 -0.04 3.93 3.95 2fadB1 THR 2 H 0.03 0.00 0.11 -0.55 8.28 7.87 2fadB1 THR 2 HA 0.04 0.27 0.63 -0.75 4.39 4.57 2fadB1 THR 2 HB 0.02 -0.04 0.18 -0.04 4.32 4.45 2fadB1 THR 2 HG23 0.02 0.05 0.03 -0.04 1.22 1.28 2fadB1 ILE 3 H 0.04 0.21 0.17 -0.55 8.25 8.12 2fadB1 ILE 3 HA 0.14 0.17 0.40 -0.75 4.18 4.14 2fadB1 ILE 3 HB 0.01 -0.05 0.15 -0.04 1.89 1.96 2fadB1 ILE 3 HG12 0.06 -0.02 0.10 -0.04 1.49 1.58 2fadB1 ILE 3 HG13 0.03 0.08 0.03 -0.04 1.21 1.31 2fadB1 ILE 3 HG23 -0.10 0.02 -0.09 -0.04 0.93 0.71 2fadB1 ILE 3 HD13 0.20 0.03 -0.02 -0.04 0.88 1.05 2fadB1 GLU 4 H 0.03 0.09 -0.10 -0.55 8.60 8.07 2fadB1 GLU 4 HA 0.02 0.07 0.33 -0.75 4.29 3.96 2fadB1 GLU 4 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 2fadB1 GLU 4 HB3 0.02 -0.05 0.06 -0.04 1.99 1.98 2fadB1 GLU 4 HG2 0.02 0.04 -0.33 -0.04 2.34 2.03 2fadB1 GLU 4 HG3 0.02 0.00 -0.02 -0.04 2.34 2.30 2fadB1 GLU 5 H 0.04 0.04 -0.32 -0.55 8.60 7.82 2fadB1 GLU 5 HA 0.04 0.07 0.42 -0.75 4.29 4.06 2fadB1 GLU 5 HB2 0.04 0.09 0.10 -0.04 2.09 2.28 2fadB1 GLU 5 HB3 0.04 0.06 -0.00 -0.04 1.99 2.04 2fadB1 GLU 5 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 2fadB1 GLU 5 HG3 0.03 -0.10 0.03 -0.04 2.34 2.26 2fadB1 ARG 6 H 0.09 0.47 -0.21 -0.55 8.46 8.26 2fadB1 ARG 6 HA 0.08 0.04 0.41 -0.75 4.34 4.12 2fadB1 ARG 6 HB2 0.26 0.07 0.13 -0.04 1.90 2.32 2fadB1 ARG 6 HB3 0.20 -0.00 -0.03 -0.04 1.80 1.92 2fadB1 ARG 6 HG2 0.05 -0.03 -0.04 -0.04 1.67 1.61 2fadB1 ARG 6 HG3 0.08 0.03 -0.09 -0.04 1.67 1.65 2fadB1 ARG 6 HD2 0.05 0.08 -0.11 -0.04 3.22 3.20 2fadB1 ARG 6 HD3 0.15 -0.04 -0.17 -0.04 3.22 3.11 2fadB1 VAL 7 H 0.14 0.63 -0.03 -0.55 8.24 8.43 2fadB1 VAL 7 HA 0.21 0.06 0.43 -0.75 4.13 4.08 2fadB1 VAL 7 HB 0.04 0.03 0.10 -0.04 2.12 2.24 2fadB1 VAL 7 HG13 0.07 -0.02 -0.16 -0.04 0.97 0.82 2fadB1 VAL 7 HG23 -0.13 0.04 -0.01 -0.04 0.95 0.81 2fadB1 LYS 8 H 0.07 0.57 -0.13 -0.55 8.42 8.38 2fadB1 LYS 8 HA 0.08 -0.00 0.41 -0.75 4.32 4.05 2fadB1 LYS 8 HB2 0.04 0.10 0.15 -0.04 1.87 2.12 2fadB1 LYS 8 HB3 0.04 -0.03 0.03 -0.04 1.79 1.79 2fadB1 LYS 8 HG2 0.04 -0.00 0.01 -0.04 1.46 1.46 2fadB1 LYS 8 HG3 0.04 0.01 0.06 -0.04 1.46 1.53 2fadB1 LYS 8 HD2 0.02 -0.07 -0.07 -0.04 1.69 1.53 2fadB1 LYS 8 HD3 0.02 0.06 0.02 -0.04 1.68 1.74 2fadB1 LYS 8 HE2 0.01 0.06 -0.13 -0.04 2.99 2.88 2fadB1 LYS 8 HE3 0.01 -0.11 -0.06 -0.04 2.99 2.79 2fadB1 LYS 9 H 0.07 0.42 -0.36 -0.55 8.42 7.99 2fadB1 LYS 9 HA 0.04 0.02 0.47 -0.75 4.32 4.09 2fadB1 LYS 9 HB2 0.04 0.08 0.12 -0.04 1.87 2.07 2fadB1 LYS 9 HB3 0.05 0.12 0.11 -0.04 1.79 2.02 2fadB1 LYS 9 HG2 0.02 -0.03 -0.08 -0.04 1.46 1.34 2fadB1 LYS 9 HG3 0.02 -0.05 0.05 -0.04 1.46 1.44 2fadB1 LYS 9 HD2 0.02 0.04 -0.03 -0.04 1.69 1.67 2fadB1 LYS 9 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2fadB1 LYS 9 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 2fadB1 LYS 9 HE3 0.03 0.05 -0.03 -0.04 2.99 3.00 2fadB1 ILE 10 H 0.08 0.47 -0.09 -0.55 8.25 8.15 2fadB1 ILE 10 HA 0.04 0.04 0.48 -0.75 4.18 3.98 2fadB1 ILE 10 HB 0.11 0.10 0.17 -0.04 1.89 2.23 2fadB1 ILE 10 HG12 0.03 -0.04 0.03 -0.04 1.49 1.47 2fadB1 ILE 10 HG13 0.06 0.12 0.09 -0.04 1.21 1.45 2fadB1 ILE 10 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 2fadB1 ILE 10 HD13 0.08 -0.00 -0.04 -0.04 0.88 0.88 2fadB1 ILE 11 H 0.08 0.55 -0.15 -0.55 8.25 8.18 2fadB1 ILE 11 HA 0.06 0.01 0.39 -0.75 4.18 3.89 2fadB1 ILE 11 HB 0.11 0.11 0.12 -0.04 1.89 2.19 2fadB1 ILE 11 HG12 0.19 -0.05 -0.02 -0.04 1.49 1.58 2fadB1 ILE 11 HG13 0.12 0.12 0.03 -0.04 1.21 1.45 2fadB1 ILE 11 HG23 0.20 -0.02 -0.17 -0.04 0.93 0.90 2fadB1 ILE 11 HD13 0.26 -0.03 -0.10 -0.04 0.88 0.97 2fadB1 GLY 12 H 0.05 0.48 -0.22 -0.55 8.43 8.20 2fadB1 GLY 12 HA2 0.04 -0.02 0.37 -0.51 4.01 3.89 2fadB1 GLY 12 HA3 0.04 0.09 0.29 -0.51 4.01 3.92 2fadB1 GLU 13 H 0.03 0.44 -0.22 -0.55 8.60 8.31 2fadB1 GLU 13 HA 0.02 0.02 0.44 -0.75 4.29 4.01 2fadB1 GLU 13 HB2 0.02 0.06 0.17 -0.04 2.09 2.29 2fadB1 GLU 13 HB3 0.01 -0.05 0.04 -0.04 1.99 1.94 2fadB1 GLU 13 HG2 0.01 -0.08 0.03 -0.04 2.34 2.26 2fadB1 GLU 13 HG3 0.02 0.36 0.15 -0.04 2.34 2.84 2fadB1 GLN 14 H 0.02 0.61 -0.08 -0.55 8.47 8.47 2fadB1 GLN 14 HA 0.00 0.01 0.37 -0.75 4.36 3.99 2fadB1 GLN 14 HB2 0.00 0.08 0.16 -0.04 2.15 2.35 2fadB1 GLN 14 HB3 -0.02 -0.07 -0.03 -0.04 2.02 1.86 2fadB1 GLN 14 HG2 0.01 0.08 0.08 -0.04 2.40 2.52 2fadB1 GLN 14 HG3 -0.01 -0.06 0.01 -0.04 2.39 2.29 2fadB1 GLN 14 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 2fadB1 GLN 14 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 2fadB1 LEU 15 H 0.03 0.50 -0.12 -0.55 8.37 8.23 2fadB1 LEU 15 HA 0.02 0.07 0.64 -0.75 4.35 4.32 2fadB1 LEU 15 HB2 0.05 -0.00 -0.01 -0.04 1.64 1.64 2fadB1 LEU 15 HB3 0.04 0.07 0.07 -0.04 1.64 1.79 2fadB1 LEU 15 HG 0.05 0.20 0.08 -0.04 1.64 1.93 2fadB1 LEU 15 HD13 0.15 -0.03 -0.05 -0.04 0.93 0.96 2fadB1 LEU 15 HD23 -0.00 -0.03 -0.22 -0.04 0.89 0.59 2fadB1 GLY 16 H 0.02 0.31 -0.42 -0.55 8.43 7.79 2fadB1 GLY 16 HA2 0.01 0.02 0.30 -0.51 4.01 3.84 2fadB1 GLY 16 HA3 0.01 -0.00 0.43 -0.51 4.01 3.94 2fadB1 VAL 17 H 0.03 0.33 0.04 -0.55 8.24 8.09 2fadB1 VAL 17 HA 0.02 0.14 0.89 -0.75 4.13 4.42 2fadB1 VAL 17 HB 0.02 -0.05 -0.01 -0.04 2.12 2.04 2fadB1 VAL 17 HG13 0.03 0.02 -0.25 -0.04 0.97 0.73 2fadB1 VAL 17 HG23 0.04 -0.01 -0.16 -0.04 0.95 0.78 2fadB1 LYS 18 H 0.01 0.12 0.11 -0.55 8.42 8.11 2fadB1 LYS 18 HA 0.01 0.14 0.50 -0.75 4.32 4.22 2fadB1 LYS 18 HB2 0.01 -0.08 0.09 -0.04 1.87 1.85 2fadB1 LYS 18 HB3 0.01 0.10 0.10 -0.04 1.79 1.95 2fadB1 LYS 18 HG2 0.01 0.03 0.12 -0.04 1.46 1.58 2fadB1 LYS 18 HG3 0.01 -0.16 -0.07 -0.04 1.46 1.20 2fadB1 LYS 18 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2fadB1 LYS 18 HD3 0.01 0.06 0.03 -0.04 1.68 1.74 2fadB1 LYS 18 HE2 0.01 0.04 0.02 -0.04 2.99 3.01 2fadB1 LYS 18 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91 2fadB1 GLN 19 H 0.01 0.16 0.15 -0.55 8.47 8.25 2fadB1 GLN 19 HA 0.02 0.15 0.31 -0.75 4.36 4.09 2fadB1 GLN 19 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 2fadB1 GLN 19 HB3 0.02 0.03 -0.04 -0.04 2.02 1.99 2fadB1 GLN 19 HG2 0.02 0.01 0.09 -0.04 2.40 2.47 2fadB1 GLN 19 HG3 0.02 0.01 0.03 -0.04 2.39 2.41 2fadB1 GLN 19 HE21 0.03 -0.03 -0.26 -0.04 6.97 6.67 2fadB1 GLN 19 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 2fadB1 GLU 20 H 0.01 0.06 -0.17 -0.55 8.60 7.96 2fadB1 GLU 20 HA 0.01 0.08 0.36 -0.75 4.29 3.98 2fadB1 GLU 20 HB2 0.00 0.04 -0.01 -0.04 2.09 2.08 2fadB1 GLU 20 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 2fadB1 GLU 20 HG2 0.01 -0.04 -0.09 -0.04 2.34 2.17 2fadB1 GLU 20 HG3 0.00 0.05 -0.05 -0.04 2.34 2.30 2fadB1 GLU 21 H 0.01 0.30 -0.41 -0.55 8.60 7.95 2fadB1 GLU 21 HA -0.00 0.08 0.58 -0.75 4.29 4.19 2fadB1 GLU 21 HB2 0.01 0.13 -0.00 -0.04 2.09 2.19 2fadB1 GLU 21 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 2fadB1 GLU 21 HG2 0.00 0.00 -0.03 -0.04 2.34 2.27 2fadB1 GLU 21 HG3 0.00 -0.11 -0.05 -0.04 2.34 2.14 2fadB1 VAL 22 H 0.01 0.38 -0.33 -0.55 8.24 7.75 2fadB1 VAL 22 HA -0.00 0.07 0.56 -0.75 4.13 4.01 2fadB1 VAL 22 HB 0.02 0.05 0.19 -0.04 2.12 2.34 2fadB1 VAL 22 HG13 0.04 -0.02 -0.01 -0.04 0.97 0.95 2fadB1 VAL 22 HG23 0.04 0.04 -0.13 -0.04 0.95 0.86 2fadB1 THR 23 H -0.02 0.41 -0.19 -0.55 8.28 7.94 2fadB1 THR 23 HA -0.01 0.17 0.52 -0.75 4.39 4.31 2fadB1 THR 23 HB -0.02 -0.13 0.13 -0.04 4.32 4.25 2fadB1 THR 23 HG23 -0.01 0.05 -0.02 -0.04 1.22 1.20 2fadB1 ASN 24 H -0.02 0.18 0.15 -0.55 8.53 8.29 2fadB1 ASN 24 HA -0.04 0.11 0.39 -0.75 4.76 4.48 2fadB1 ASN 24 HB2 -0.02 0.02 0.08 -0.04 2.88 2.92 2fadB1 ASN 24 HB3 -0.02 -0.02 0.07 -0.04 2.79 2.78 2fadB1 ASN 24 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 2fadB1 ASN 24 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.68 2fadB1 ASN 25 H -0.04 0.08 -0.21 -0.55 8.53 7.81 2fadB1 ASN 25 HA -0.06 0.13 0.67 -0.75 4.76 4.75 2fadB1 ASN 25 HB2 -0.04 0.04 0.08 -0.04 2.88 2.92 2fadB1 ASN 25 HB3 -0.03 0.02 0.03 -0.04 2.79 2.77 2fadB1 ASN 25 HD21 -0.02 0.06 0.01 -0.04 7.03 7.04 2fadB1 ASN 25 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 2fadB1 ALA 26 H -0.09 0.23 -0.39 -0.55 8.40 7.60 2fadB1 ALA 26 HA -0.09 0.05 0.41 -0.75 4.34 3.96 2fadB1 ALA 26 HB3 -0.09 0.05 0.05 -0.04 1.41 1.38 2fadB1 SER 27 H -0.10 0.12 0.23 -0.55 8.46 8.16 2fadB1 SER 27 HA -0.24 0.32 0.85 -0.75 4.49 4.67 2fadB1 SER 27 HB2 -0.07 0.12 0.12 -0.04 3.95 4.09 2fadB1 SER 27 HB3 -0.05 -0.14 0.19 -0.04 3.93 3.89 2fadB1 PHE 28 H -0.26 0.60 0.26 -0.55 8.34 8.39 2fadB1 PHE 28 HA -0.00 0.09 0.36 -0.75 4.62 4.31 2fadB1 PHE 28 HB2 -0.01 0.01 0.09 -0.04 3.15 3.20 2fadB1 PHE 28 HB3 -0.01 0.02 -0.04 -0.04 3.06 2.98 2fadB1 PHE 28 HD2 -0.01 0.04 -0.07 -0.04 7.28 7.21 2fadB1 PHE 28 HE2 -0.01 0.06 -0.23 -0.04 7.38 7.16 2fadB1 PHE 28 HZ -0.01 -0.03 -0.19 -0.04 7.32 7.05 2fadB1 VAL 29 H 0.12 0.12 -0.03 -0.55 8.24 7.91 2fadB1 VAL 29 HA 0.07 0.22 0.54 -0.75 4.13 4.21 2fadB1 VAL 29 HB 0.04 -0.10 0.13 -0.04 2.12 2.14 2fadB1 VAL 29 HG13 0.02 0.04 -0.15 -0.04 0.97 0.85 2fadB1 VAL 29 HG23 0.06 0.04 -0.00 -0.04 0.95 1.01 2fadB1 GLU 30 H 0.02 0.01 -0.05 -0.55 8.60 8.03 2fadB1 GLU 30 HA 0.01 0.17 0.44 -0.75 4.29 4.15 2fadB1 GLU 30 HB2 -0.01 -0.05 0.08 -0.04 2.09 2.07 2fadB1 GLU 30 HB3 -0.00 0.06 0.07 -0.04 1.99 2.08 2fadB1 GLU 30 HG2 0.01 0.04 -0.01 -0.04 2.34 2.33 2fadB1 GLU 30 HG3 0.01 -0.08 0.09 -0.04 2.34 2.31 2fadB1 ASP 31 H -0.01 0.21 -0.10 -0.55 8.40 7.95 2fadB1 ASP 31 HA -0.01 0.26 1.03 -0.75 4.63 5.16 2fadB1 ASP 31 HB2 -0.05 0.07 0.16 -0.04 2.71 2.85 2fadB1 ASP 31 HB3 -0.02 0.05 0.08 -0.04 2.70 2.77 2fadB1 LEU 32 H 0.02 0.30 -0.01 -0.55 8.37 8.13 2fadB1 LEU 32 HA 0.02 0.19 0.75 -0.75 4.35 4.56 2fadB1 LEU 32 HB2 0.12 0.05 0.13 -0.04 1.64 1.90 2fadB1 LEU 32 HB3 0.08 0.00 0.09 -0.04 1.64 1.77 2fadB1 LEU 32 HG -0.03 -0.03 -0.19 -0.04 1.64 1.35 2fadB1 LEU 32 HD13 0.07 -0.02 -0.15 -0.04 0.93 0.78 2fadB1 LEU 32 HD23 0.01 0.06 -0.24 -0.04 0.89 0.67 2fadB1 GLY 33 H 0.03 0.09 -0.47 -0.55 8.43 7.53 2fadB1 GLY 33 HA2 0.02 0.09 0.23 -0.51 4.01 3.85 2fadB1 GLY 33 HA3 0.02 0.02 0.30 -0.51 4.01 3.84 2fadB1 ALA 34 H 0.07 0.44 -0.09 -0.55 8.40 8.26 2fadB1 ALA 34 HA 0.03 0.05 0.43 -0.75 4.34 4.09 2fadB1 ALA 34 HB3 0.06 -0.04 -0.15 -0.04 1.41 1.24 2fadB1 ASP 35 H 0.01 0.10 0.23 -0.55 8.40 8.19 2fadB1 ASP 35 HA 0.01 0.23 0.72 -0.75 4.63 4.84 2fadB1 ASP 35 HB2 0.00 -0.13 0.22 -0.04 2.71 2.76 2fadB1 ASP 35 HB3 0.01 0.17 0.13 -0.04 2.70 2.97 2fadB1 SER 36 H -0.00 0.20 0.16 -0.55 8.46 8.27 2fadB1 SER 36 HA -0.01 0.12 0.32 -0.75 4.49 4.17 2fadB1 SER 36 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.98 2fadB1 SER 36 HB3 -0.01 0.04 0.04 -0.04 3.93 3.96 2fadB1 LEU 37 H -0.01 0.10 -0.10 -0.55 8.37 7.82 2fadB1 LEU 37 HA -0.02 0.11 0.49 -0.75 4.35 4.18 2fadB1 LEU 37 HB2 -0.01 0.02 0.09 -0.04 1.64 1.69 2fadB1 LEU 37 HB3 -0.01 0.01 0.05 -0.04 1.64 1.65 2fadB1 LEU 37 HG -0.01 0.03 -0.17 -0.04 1.64 1.44 2fadB1 LEU 37 HD13 -0.01 -0.00 0.05 -0.04 0.93 0.92 2fadB1 LEU 37 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 2fadB1 ASP 38 H -0.01 0.05 -0.33 -0.55 8.40 7.56 2fadB1 ASP 38 HA -0.02 0.10 0.31 -0.75 4.63 4.26 2fadB1 ASP 38 HB2 -0.01 0.11 0.07 -0.04 2.71 2.84 2fadB1 ASP 38 HB3 -0.01 0.08 -0.03 -0.04 2.70 2.70 2fadB1 THR 39 H -0.04 0.38 -0.32 -0.55 8.28 7.76 2fadB1 THR 39 HA -0.14 0.06 0.38 -0.75 4.39 3.94 2fadB1 THR 39 HB -0.09 0.01 -0.04 -0.04 4.32 4.15 2fadB1 THR 39 HG23 -0.03 0.04 -0.10 -0.04 1.22 1.08 2fadB1 VAL 40 H -0.04 0.34 -0.12 -0.55 8.24 7.86 2fadB1 VAL 40 HA -0.05 0.01 0.39 -0.75 4.13 3.73 2fadB1 VAL 40 HB -0.03 0.12 0.17 -0.04 2.12 2.34 2fadB1 VAL 40 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 2fadB1 VAL 40 HG23 -0.03 0.02 0.07 -0.04 0.95 0.97 2fadB1 GLU 41 H -0.04 0.53 -0.19 -0.55 8.60 8.36 2fadB1 GLU 41 HA -0.03 0.01 0.51 -0.75 4.29 4.02 2fadB1 GLU 41 HB2 -0.03 0.11 0.07 -0.04 2.09 2.20 2fadB1 GLU 41 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.93 2fadB1 GLU 41 HG2 -0.02 -0.05 0.00 -0.04 2.34 2.23 2fadB1 GLU 41 HG3 -0.02 0.14 0.04 -0.04 2.34 2.46 2fadB1 LEU 42 H -0.08 0.58 -0.12 -0.55 8.37 8.21 2fadB1 LEU 42 HA -0.06 0.03 0.49 -0.75 4.35 4.05 2fadB1 LEU 42 HB2 -0.12 0.04 0.08 -0.04 1.64 1.60 2fadB1 LEU 42 HB3 -0.21 0.08 0.17 -0.04 1.64 1.64 2fadB1 LEU 42 HG -0.27 -0.02 -0.19 -0.04 1.64 1.11 2fadB1 LEU 42 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 2fadB1 LEU 42 HD23 -0.60 -0.01 -0.06 -0.04 0.89 0.18 2fadB1 VAL 43 H -0.11 0.60 -0.16 -0.55 8.24 8.03 2fadB1 VAL 43 HA -0.10 0.02 0.39 -0.75 4.13 3.68 2fadB1 VAL 43 HB -0.07 0.13 0.18 -0.04 2.12 2.32 2fadB1 VAL 43 HG13 -0.08 -0.02 -0.10 -0.04 0.97 0.72 2fadB1 VAL 43 HG23 -0.13 0.05 0.01 -0.04 0.95 0.83 2fadB1 MET 44 H -0.04 0.51 -0.07 -0.55 8.47 8.32 2fadB1 MET 44 HA -0.02 0.01 0.42 -0.75 4.52 4.18 2fadB1 MET 44 HB2 -0.02 0.08 0.14 -0.04 2.15 2.31 2fadB1 MET 44 HB3 -0.01 -0.03 0.05 -0.04 2.03 1.99 2fadB1 MET 44 HG2 -0.02 -0.05 0.04 -0.04 2.63 2.55 2fadB1 MET 44 HG3 -0.03 0.18 0.12 -0.04 2.56 2.79 2fadB1 MET 44 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 2fadB1 ALA 45 H -0.02 0.50 -0.31 -0.55 8.40 8.02 2fadB1 ALA 45 HA -0.00 0.01 0.46 -0.75 4.34 4.05 2fadB1 ALA 45 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2fadB1 LEU 46 H 0.02 0.51 -0.16 -0.55 8.37 8.19 2fadB1 LEU 46 HA 0.21 0.03 0.56 -0.75 4.35 4.39 2fadB1 LEU 46 HB2 0.03 0.12 0.12 -0.04 1.64 1.88 2fadB1 LEU 46 HB3 0.16 -0.05 0.01 -0.04 1.64 1.72 2fadB1 LEU 46 HG 0.05 0.08 0.02 -0.04 1.64 1.74 2fadB1 LEU 46 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 2fadB1 LEU 46 HD23 0.21 -0.02 -0.01 -0.04 0.89 1.03 2fadB1 GLU 47 H 0.04 0.45 -0.16 -0.55 8.60 8.38 2fadB1 GLU 47 HA 0.10 0.17 0.47 -0.75 4.29 4.28 2fadB1 GLU 47 HB2 0.01 0.06 0.14 -0.04 2.09 2.26 2fadB1 GLU 47 HB3 0.03 -0.08 0.03 -0.04 1.99 1.93 2fadB1 GLU 47 HG2 0.02 0.13 0.18 -0.04 2.34 2.62 2fadB1 GLU 47 HG3 -0.00 0.24 0.11 -0.04 2.34 2.64 2fadB1 GLU 48 H 0.02 0.35 -0.34 -0.55 8.60 8.08 2fadB1 GLU 48 HA 0.00 0.06 0.53 -0.75 4.29 4.13 2fadB1 GLU 48 HB2 -0.01 -0.05 0.08 -0.04 2.09 2.07 2fadB1 GLU 48 HB3 -0.01 0.13 0.20 -0.04 1.99 2.27 2fadB1 GLU 48 HG2 -0.02 -0.04 -0.02 -0.04 2.34 2.22 2fadB1 GLU 48 HG3 -0.05 0.06 -0.36 -0.04 2.34 1.95 2fadB1 GLU 49 H -0.03 0.50 0.02 -0.55 8.60 8.54 2fadB1 GLU 49 HA -0.21 0.01 0.38 -0.75 4.29 3.72 2fadB1 GLU 49 HB2 -0.16 0.02 0.15 -0.04 2.09 2.05 2fadB1 GLU 49 HB3 -0.23 0.02 0.15 -0.04 1.99 1.89 2fadB1 GLU 49 HG2 -0.46 -0.05 -0.04 -0.04 2.34 1.75 2fadB1 GLU 49 HG3 -1.61 0.01 -0.20 -0.04 2.34 0.50 2fadB1 PHE 50 H 0.10 0.43 -0.37 -0.55 8.34 7.95 2fadB1 PHE 50 HA 0.02 0.21 0.93 -0.75 4.62 5.03 2fadB1 PHE 50 HB2 0.05 0.13 0.02 -0.04 3.15 3.31 2fadB1 PHE 50 HB3 0.05 -0.05 0.12 -0.04 3.06 3.13 2fadB1 PHE 50 HD2 0.03 0.12 0.02 -0.04 7.28 7.41 2fadB1 PHE 50 HE2 0.03 -0.04 -0.06 -0.04 7.38 7.27 2fadB1 PHE 50 HZ 0.03 -0.08 -0.12 -0.04 7.32 7.10 2fadB1 ASP 51 H 0.04 0.33 -0.30 -0.55 8.40 7.93 2fadB1 ASP 51 HA 0.05 0.03 0.37 -0.75 4.63 4.32 2fadB1 ASP 51 HB2 0.07 0.08 0.02 -0.04 2.71 2.83 2fadB1 ASP 51 HB3 0.04 -0.06 0.17 -0.04 2.70 2.81 2fadB1 THR 52 H 0.10 0.36 0.00 -0.55 8.28 8.19 2fadB1 THR 52 HA 0.09 0.08 0.70 -0.75 4.39 4.50 2fadB1 THR 52 HB 0.13 0.20 -0.30 -0.04 4.32 4.31 2fadB1 THR 52 HG23 0.19 -0.05 -0.23 -0.04 1.22 1.09 2fadB1 GLU 53 H 0.07 0.19 0.12 -0.55 8.60 8.43 2fadB1 GLU 53 HA 0.03 0.11 0.75 -0.75 4.29 4.42 2fadB1 GLU 53 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 2fadB1 GLU 53 HB3 0.02 -0.02 -0.05 -0.04 1.99 1.89 2fadB1 GLU 53 HG2 0.03 0.01 -0.14 -0.04 2.34 2.20 2fadB1 GLU 53 HG3 0.02 0.00 -0.03 -0.04 2.34 2.29 2fadB1 ILE 54 H -0.02 0.19 0.10 -0.55 8.25 7.97 2fadB1 ILE 54 HA -0.00 0.23 0.79 -0.75 4.18 4.45 2fadB1 ILE 54 HB -0.18 -0.05 0.04 -0.04 1.89 1.67 2fadB1 ILE 54 HG12 -0.10 0.07 -0.23 -0.04 1.49 1.20 2fadB1 ILE 54 HG13 -0.02 0.05 -0.24 -0.04 1.21 0.95 2fadB1 ILE 54 HG23 -0.46 0.01 -0.18 -0.04 0.93 0.26 2fadB1 ILE 54 HD13 -0.38 -0.00 -0.11 -0.04 0.88 0.36 2fadB1 PRO 55 HA -0.02 0.06 0.45 -0.51 4.44 4.42 2fadB1 PRO 55 HB2 -0.01 -0.13 0.12 -0.04 2.28 2.22 2fadB1 PRO 55 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 2fadB1 PRO 55 HG2 0.03 0.08 0.08 -0.04 2.03 2.17 2fadB1 PRO 55 HG3 0.01 0.09 0.03 -0.04 2.03 2.12 2fadB1 PRO 55 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 2fadB1 PRO 55 HD3 0.03 0.37 0.21 -0.04 3.65 4.21 2fadB1 ASP 56 H -0.03 0.19 0.20 -0.55 8.40 8.21 2fadB1 ASP 56 HA -0.06 0.10 0.30 -0.75 4.63 4.22 2fadB1 ASP 56 HB2 -0.02 -0.03 0.11 -0.04 2.71 2.73 2fadB1 ASP 56 HB3 -0.03 0.04 0.02 -0.04 2.70 2.69 2fadB1 GLU 57 H -0.02 0.05 -0.30 -0.55 8.60 7.79 2fadB1 GLU 57 HA -0.02 0.08 0.35 -0.75 4.29 3.95 2fadB1 GLU 57 HB2 -0.01 -0.04 0.02 -0.04 2.09 2.02 2fadB1 GLU 57 HB3 -0.01 0.06 -0.03 -0.04 1.99 1.97 2fadB1 GLU 57 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 2fadB1 GLU 57 HG3 -0.01 -0.08 0.03 -0.04 2.34 2.24 2fadB1 GLU 58 H -0.04 0.15 -0.19 -0.55 8.60 7.97 2fadB1 GLU 58 HA -0.02 0.07 0.47 -0.75 4.29 4.04 2fadB1 GLU 58 HB2 -0.10 0.12 0.09 -0.04 2.09 2.15 2fadB1 GLU 58 HB3 -0.07 0.01 -0.03 -0.04 1.99 1.86 2fadB1 GLU 58 HG2 0.02 0.01 -0.00 -0.04 2.34 2.33 2fadB1 GLU 58 HG3 -0.00 -0.11 0.04 -0.04 2.34 2.23 2fadB1 ALA 59 H -0.11 0.54 -0.17 -0.55 8.40 8.11 2fadB1 ALA 59 HA -0.19 0.02 0.31 -0.75 4.34 3.72 2fadB1 ALA 59 HB3 -0.13 0.01 -0.03 -0.04 1.41 1.23 2fadB1 GLU 60 H -0.05 0.50 -0.40 -0.55 8.60 8.10 2fadB1 GLU 60 HA -0.02 -0.01 0.30 -0.75 4.29 3.80 2fadB1 GLU 60 HB2 -0.03 0.02 0.09 -0.04 2.09 2.13 2fadB1 GLU 60 HB3 -0.02 0.21 0.05 -0.04 1.99 2.19 2fadB1 GLU 60 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.27 2fadB1 GLU 60 HG3 -0.01 -0.06 0.05 -0.04 2.34 2.28 2fadB1 LYS 61 H -0.03 0.53 -0.58 -0.55 8.42 7.78 2fadB1 LYS 61 HA 0.01 0.11 0.77 -0.75 4.32 4.45 2fadB1 LYS 61 HB2 -0.00 0.17 0.10 -0.04 1.87 2.10 2fadB1 LYS 61 HB3 0.01 -0.10 0.09 -0.04 1.79 1.75 2fadB1 LYS 61 HG2 0.00 -0.04 -0.05 -0.04 1.46 1.33 2fadB1 LYS 61 HG3 -0.01 0.18 -0.00 -0.04 1.46 1.59 2fadB1 LYS 61 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 2fadB1 LYS 61 HD3 0.01 -0.05 0.00 -0.04 1.68 1.61 2fadB1 LYS 61 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2fadB1 LYS 61 HE3 0.00 0.03 -0.06 -0.04 2.99 2.93 2fadB1 ILE 62 H -0.02 0.44 -0.16 -0.55 8.25 7.95 2fadB1 ILE 62 HA 0.05 -0.02 0.57 -0.75 4.18 4.03 2fadB1 ILE 62 HB -0.03 0.12 0.19 -0.04 1.89 2.13 2fadB1 ILE 62 HG12 0.01 -0.02 -0.11 -0.04 1.49 1.32 2fadB1 ILE 62 HG13 -0.09 0.13 -0.05 -0.04 1.21 1.16 2fadB1 ILE 62 HG23 0.14 -0.05 -0.22 -0.04 0.93 0.76 2fadB1 ILE 62 HD13 -0.32 -0.01 -0.09 -0.04 0.88 0.42 2fadB1 THR 63 H 0.06 0.30 0.12 -0.55 8.28 8.20 2fadB1 THR 63 HA 0.21 0.20 0.62 -0.75 4.39 4.66 2fadB1 THR 63 HB 0.03 -0.13 0.11 -0.04 4.32 4.28 2fadB1 THR 63 HG23 0.04 0.06 -0.09 -0.04 1.22 1.18 2fadB1 THR 64 H -0.01 0.07 -0.00 -0.55 8.28 7.80 2fadB1 THR 64 HA -0.53 0.30 1.16 -0.75 4.39 4.57 2fadB1 THR 64 HB -0.17 0.08 -0.03 -0.04 4.32 4.16 2fadB1 THR 64 HG23 -0.10 -0.00 -0.23 -0.04 1.22 0.85 2fadB1 VAL 65 H -0.42 0.61 0.14 -0.55 8.24 8.02 2fadB1 VAL 65 HA -0.08 0.06 0.36 -0.75 4.13 3.71 2fadB1 VAL 65 HB -0.12 0.04 0.14 -0.04 2.12 2.13 2fadB1 VAL 65 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.72 2fadB1 VAL 65 HG23 -0.17 0.04 -0.05 -0.04 0.95 0.73 2fadB1 GLN 66 H -0.08 0.47 0.02 -0.55 8.47 8.34 2fadB1 GLN 66 HA -0.00 0.02 0.42 -0.75 4.36 4.04 2fadB1 GLN 66 HB2 -0.03 0.17 0.13 -0.04 2.15 2.39 2fadB1 GLN 66 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.96 2fadB1 GLN 66 HG2 -0.01 0.03 -0.04 -0.04 2.40 2.34 2fadB1 GLN 66 HG3 0.00 -0.02 -0.14 -0.04 2.39 2.19 2fadB1 GLN 66 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 2fadB1 GLN 66 HE22 0.00 -0.05 0.05 -0.04 7.69 7.66 2fadB1 ALA 67 H -0.01 0.10 -0.31 -0.55 8.40 7.63 2fadB1 ALA 67 HA 0.05 0.06 0.40 -0.75 4.34 4.09 2fadB1 ALA 67 HB3 0.05 0.04 0.07 -0.04 1.41 1.53 2fadB1 ALA 68 H 0.11 0.39 -0.30 -0.55 8.40 8.05 2fadB1 ALA 68 HA 0.09 0.05 0.46 -0.75 4.34 4.19 2fadB1 ALA 68 HB3 0.22 0.05 0.05 -0.04 1.41 1.69 2fadB1 ILE 69 H 0.05 0.54 0.00 -0.55 8.25 8.29 2fadB1 ILE 69 HA -0.04 0.01 0.38 -0.75 4.18 3.77 2fadB1 ILE 69 HB 0.01 0.09 0.17 -0.04 1.89 2.12 2fadB1 ILE 69 HG12 -0.00 -0.06 -0.01 -0.04 1.49 1.38 2fadB1 ILE 69 HG13 0.03 0.09 0.04 -0.04 1.21 1.32 2fadB1 ILE 69 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.71 2fadB1 ILE 69 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 2fadB1 ASP 70 H 0.04 0.61 -0.16 -0.55 8.40 8.34 2fadB1 ASP 70 HA 0.01 -0.02 0.38 -0.75 4.63 4.25 2fadB1 ASP 70 HB2 0.06 0.10 0.12 -0.04 2.71 2.95 2fadB1 ASP 70 HB3 0.04 -0.02 0.01 -0.04 2.70 2.69 2fadB1 TYR 71 H 0.16 0.45 -0.30 -0.55 8.29 8.05 2fadB1 TYR 71 HA 0.14 0.03 0.41 -0.75 4.56 4.39 2fadB1 TYR 71 HB2 -0.01 0.04 0.09 -0.04 3.06 3.15 2fadB1 TYR 71 HB3 -0.03 0.08 0.10 -0.04 2.98 3.09 2fadB1 TYR 71 HD2 -0.09 0.02 -0.22 -0.04 7.15 6.82 2fadB1 TYR 71 HE2 -0.29 0.01 -0.13 -0.04 6.85 6.39 2fadB1 ILE 72 H 0.05 0.47 -0.09 -0.55 8.25 8.13 2fadB1 ILE 72 HA -0.00 0.07 0.42 -0.75 4.18 3.91 2fadB1 ILE 72 HB -0.26 0.03 0.13 -0.04 1.89 1.75 2fadB1 ILE 72 HG12 -0.06 0.17 0.05 -0.04 1.49 1.61 2fadB1 ILE 72 HG13 -0.48 -0.07 -0.03 -0.04 1.21 0.59 2fadB1 ILE 72 HG23 -0.85 -0.00 -0.08 -0.04 0.93 -0.05 2fadB1 ILE 72 HD13 -0.05 -0.00 -0.09 -0.04 0.88 0.70 2fadB1 ASN 73 H -0.05 0.47 -0.10 -0.55 8.53 8.30 2fadB1 ASN 73 HA -0.05 0.04 0.44 -0.75 4.76 4.43 2fadB1 ASN 73 HB2 -0.03 0.07 0.13 -0.04 2.88 3.01 2fadB1 ASN 73 HB3 -0.04 -0.01 -0.01 -0.04 2.79 2.70 2fadB1 ASN 73 HD21 -0.02 -0.16 -0.01 -0.04 7.03 6.80 2fadB1 ASN 73 HD22 -0.02 0.02 -0.05 -0.04 7.74 7.65 2fadB1 GLY 74 H -0.06 0.41 -0.22 -0.55 8.43 8.01 2fadB1 GLY 74 HA2 -0.17 0.01 0.49 -0.51 4.01 3.83 2fadB1 GLY 74 HA3 -0.22 -0.01 0.32 -0.51 4.01 3.58 2fadB1 HIS 75 H -0.09 0.37 -0.18 -0.55 8.41 7.98 2fadB1 HIS 75 HA -0.14 0.20 1.01 -0.75 4.63 4.96 2fadB1 HIS 75 HB2 -0.39 0.05 -0.00 -0.04 3.26 2.88 2fadB1 HIS 75 HB3 -0.15 -0.06 0.06 -0.04 3.20 3.00 2fadB1 HIS 75 HD2 -0.13 -0.02 -0.01 -0.04 6.97 6.76 2fadB1 HIS 75 HE1 -0.33 -0.06 -0.04 -0.04 7.75 7.28 2fadB1 GLN 76 H -0.02 0.56 0.03 -0.55 8.47 8.50 2fadB1 GLN 76 HA 0.10 0.07 0.41 -0.75 4.36 4.18 2fadB1 GLN 76 HB2 0.04 0.03 0.17 -0.04 2.15 2.34 2fadB1 GLN 76 HB3 0.03 -0.05 0.12 -0.04 2.02 2.08 2fadB1 GLN 76 HG2 0.11 -0.09 -0.22 -0.04 2.40 2.16 2fadB1 GLN 76 HG3 0.23 0.17 0.09 -0.04 2.39 2.84 2fadB1 GLN 76 HE21 0.27 -0.07 -0.02 -0.04 6.97 7.11 2fadB1 GLN 76 HE22 0.20 0.05 -0.01 -0.04 7.69 7.89 2fadB1 ALA 77 H 0.08 0.33 0.16 -0.55 8.40 8.43 2fadB1 ALA 77 HA 0.02 0.20 0.77 -0.75 4.34 4.59 2fadB1 ALA 77 HB3 0.03 0.03 0.07 -0.04 1.41 1.50