============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 15 1.000 5.564 8.627 43.994 -99.200 -91.000 HIS 25 0.900 -14.649 13.508 43.865 -99.200 -91.000 TYR 26 0.840 -11.277 20.707 43.970 -99.200 -91.000 PHE 36 1.000 -11.415 27.603 48.032 -99.200 -91.000 PHE 46 1.000 -9.832 20.259 38.503 -99.200 -91.000 PHE 48 1.000 -3.965 18.691 37.882 -99.200 -91.000 TRP 59 1.040 -4.497 22.127 43.756 -99.200 -91.000 TRP6 59 1.020 -5.882 20.412 42.896 -99.200 -91.000 TYR 80 0.840 5.448 27.322 46.105 -99.200 -91.000 TYR 82 0.840 -6.317 31.000 43.037 -99.200 -91.000 HIS 87 0.900 -10.633 33.748 40.490 -99.200 -91.000 HIS 94 0.900 -1.186 39.777 50.618 -99.200 -91.000 PHE 99 1.000 -7.353 23.971 47.078 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fapA1 GLY 1 HA2 -0.93 -0.02 0.15 -0.51 4.01 2.70 1fapA1 GLY 1 HA3 -0.30 0.02 0.16 -0.51 4.01 3.38 1fapA1 VAL 2 H -0.26 0.22 0.12 -0.55 8.24 7.77 1fapA1 VAL 2 HA -0.10 0.25 0.90 -0.75 4.13 4.42 1fapA1 VAL 2 HB 0.02 -0.08 0.11 -0.04 2.12 2.13 1fapA1 VAL 2 HG13 0.03 -0.02 0.00 -0.04 0.97 0.95 1fapA1 VAL 2 HG23 0.00 0.05 -0.16 -0.04 0.95 0.81 1fapA1 GLN 3 H -0.03 0.75 0.27 -0.55 8.47 8.91 1fapA1 GLN 3 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1fapA1 GLN 3 HE22 -0.01 -0.03 -0.09 -0.04 7.69 7.53 1fapA1 GLN 3 HA -0.03 0.16 0.98 -0.75 4.36 4.72 1fapA1 GLN 3 HB2 -0.03 0.02 0.01 -0.04 2.15 2.11 1fapA1 GLN 3 HB3 -0.02 -0.02 0.21 -0.04 2.02 2.16 1fapA1 GLN 3 HG2 -0.01 -0.02 -0.06 -0.04 2.40 2.26 1fapA1 GLN 3 HG3 -0.01 0.01 -0.41 -0.04 2.39 1.94 1fapA1 VAL 4 H -0.01 0.22 0.17 -0.55 8.24 8.07 1fapA1 VAL 4 HA -0.02 0.31 1.08 -0.75 4.13 4.75 1fapA1 VAL 4 HB -0.00 0.00 0.09 -0.04 2.12 2.16 1fapA1 VAL 4 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.77 1fapA1 VAL 4 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.83 1fapA1 GLU 5 H -0.01 0.67 0.27 -0.55 8.60 8.98 1fapA1 GLU 5 HA -0.00 0.14 0.86 -0.75 4.29 4.53 1fapA1 GLU 5 HB2 -0.00 -0.03 0.12 -0.04 2.09 2.13 1fapA1 GLU 5 HB3 -0.00 0.04 0.04 -0.04 1.99 2.03 1fapA1 GLU 5 HG2 -0.00 0.11 -0.31 -0.04 2.34 2.10 1fapA1 GLU 5 HG3 -0.01 -0.00 -0.37 -0.04 2.34 1.92 1fapA1 THR 6 H -0.00 0.15 0.07 -0.55 8.28 7.94 1fapA1 THR 6 HA -0.01 0.03 0.36 -0.75 4.39 4.02 1fapA1 THR 6 HB -0.00 0.02 0.08 -0.04 4.32 4.38 1fapA1 THR 6 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.04 1fapA1 ILE 7 H -0.01 0.49 0.45 -0.55 8.25 8.64 1fapA1 ILE 7 HA -0.00 0.15 0.74 -0.75 4.18 4.32 1fapA1 ILE 7 HB -0.00 -0.01 -0.25 -0.04 1.89 1.59 1fapA1 ILE 7 HG12 -0.00 0.02 0.01 -0.04 1.49 1.48 1fapA1 ILE 7 HG13 -0.00 0.03 -0.13 -0.04 1.21 1.06 1fapA1 ILE 7 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.75 1fapA1 ILE 7 HD13 -0.00 -0.01 -0.17 -0.04 0.88 0.66 1fapA1 SER 8 H -0.01 0.43 0.26 -0.55 8.46 8.59 1fapA1 SER 8 HA -0.01 0.12 0.40 -0.75 4.49 4.25 1fapA1 SER 8 HB2 -0.00 0.16 0.05 -0.04 3.95 4.11 1fapA1 SER 8 HB3 -0.00 -0.13 0.07 -0.04 3.93 3.83 1fapA1 PRO 9 HA -0.02 -0.00 0.55 -0.51 4.44 4.46 1fapA1 PRO 9 HB2 -0.01 0.17 0.04 -0.04 2.28 2.44 1fapA1 PRO 9 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 1fapA1 PRO 9 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 1fapA1 PRO 9 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1fapA1 PRO 9 HD2 -0.01 0.12 0.19 -0.04 3.68 3.95 1fapA1 PRO 9 HD3 -0.01 0.12 0.05 -0.04 3.65 3.77 1fapA1 GLY 10 H -0.05 0.04 0.12 -0.55 8.43 7.99 1fapA1 GLY 10 HA2 -0.04 0.29 0.75 -0.51 4.01 4.50 1fapA1 GLY 10 HA3 -0.08 0.01 0.16 -0.51 4.01 3.60 1fapA1 ASP 11 H -0.08 0.40 0.13 -0.55 8.40 8.31 1fapA1 ASP 11 HA -0.04 0.18 0.29 -0.75 4.63 4.31 1fapA1 ASP 11 HB2 -0.03 0.02 0.08 -0.04 2.71 2.73 1fapA1 ASP 11 HB3 -0.04 0.09 0.12 -0.04 2.70 2.83 1fapA1 GLY 12 H -0.17 0.03 -0.26 -0.55 8.43 7.49 1fapA1 GLY 12 HA2 -0.16 0.04 0.19 -0.51 4.01 3.57 1fapA1 GLY 12 HA3 0.01 0.14 0.12 -0.51 4.01 3.77 1fapA1 ARG 13 H -0.11 -0.12 -0.39 -0.55 8.46 7.28 1fapA1 ARG 13 HA 0.41 0.20 0.49 -0.75 4.34 4.68 1fapA1 ARG 13 HB2 0.09 -0.01 0.05 -0.04 1.90 1.99 1fapA1 ARG 13 HB3 0.09 0.13 0.05 -0.04 1.80 2.03 1fapA1 ARG 13 HG2 -0.01 -0.10 -0.17 -0.04 1.67 1.34 1fapA1 ARG 13 HG3 0.01 -0.03 -0.07 -0.04 1.67 1.54 1fapA1 ARG 13 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.13 1fapA1 ARG 13 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.18 1fapA1 THR 14 H -0.10 -0.03 0.06 -0.55 8.28 7.65 1fapA1 THR 14 HA 0.02 0.22 0.74 -0.75 4.39 4.62 1fapA1 THR 14 HB -0.11 -0.14 0.31 -0.04 4.32 4.34 1fapA1 THR 14 HG23 -0.03 0.03 0.01 -0.04 1.22 1.19 1fapA1 PHE 15 H 0.27 0.38 0.06 -0.55 8.34 8.50 1fapA1 PHE 15 HA -0.01 0.31 0.85 -0.75 4.62 5.02 1fapA1 PHE 15 HB2 -0.00 -0.08 -0.03 -0.04 3.15 2.99 1fapA1 PHE 15 HB3 -0.00 0.22 -0.04 -0.04 3.06 3.19 1fapA1 PHE 15 HD2 -0.00 0.24 -0.24 -0.04 7.28 7.24 1fapA1 PHE 15 HE2 -0.00 0.14 -0.32 -0.04 7.38 7.16 1fapA1 PHE 15 HZ -0.00 0.01 -0.16 -0.04 7.32 7.13 1fapA1 PRO 16 HA 0.01 -0.00 0.47 -0.51 4.44 4.41 1fapA1 PRO 16 HB2 0.01 -0.03 -0.01 -0.04 2.28 2.21 1fapA1 PRO 16 HB3 -0.02 -0.05 -0.04 -0.04 2.02 1.87 1fapA1 PRO 16 HG2 0.06 0.06 -0.07 -0.04 2.03 2.04 1fapA1 PRO 16 HG3 0.01 -0.03 -0.04 -0.04 2.03 1.94 1fapA1 PRO 16 HD2 0.17 0.18 0.15 -0.04 3.68 4.14 1fapA1 PRO 16 HD3 0.07 0.53 0.27 -0.04 3.65 4.48 1fapA1 LYS 17 H 0.03 0.20 0.22 -0.55 8.42 8.32 1fapA1 LYS 17 HA 0.03 0.06 0.58 -0.75 4.32 4.23 1fapA1 LYS 17 HB2 0.01 -0.04 0.12 -0.04 1.87 1.92 1fapA1 LYS 17 HB3 0.00 0.09 -0.04 -0.04 1.79 1.80 1fapA1 LYS 17 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 1fapA1 LYS 17 HG3 0.03 0.01 0.04 -0.04 1.46 1.50 1fapA1 LYS 17 HD2 0.05 0.18 0.08 -0.04 1.69 1.96 1fapA1 LYS 17 HD3 0.02 -0.04 0.06 -0.04 1.68 1.68 1fapA1 LYS 17 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 1fapA1 LYS 17 HE3 0.04 0.01 0.03 -0.04 2.99 3.02 1fapA1 ARG 18 H 0.01 0.11 0.15 -0.55 8.46 8.17 1fapA1 ARG 18 HA 0.00 0.07 0.46 -0.75 4.34 4.12 1fapA1 ARG 18 HB2 0.01 0.01 0.17 -0.04 1.90 2.05 1fapA1 ARG 18 HB3 0.00 -0.03 0.16 -0.04 1.80 1.89 1fapA1 ARG 18 HG2 0.00 0.05 -0.06 -0.04 1.67 1.62 1fapA1 ARG 18 HG3 0.01 -0.02 0.12 -0.04 1.67 1.74 1fapA1 ARG 18 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 1fapA1 ARG 18 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1fapA1 GLY 19 H -0.03 0.47 0.39 -0.55 8.43 8.72 1fapA1 GLY 19 HA2 -0.03 -0.06 0.28 -0.51 4.01 3.69 1fapA1 GLY 19 HA3 -0.02 0.14 0.59 -0.51 4.01 4.22 1fapA1 GLN 20 H -0.05 0.46 0.03 -0.55 8.47 8.36 1fapA1 GLN 20 HE21 0.01 0.14 0.11 -0.04 6.97 7.19 1fapA1 GLN 20 HE22 0.01 -0.04 0.26 -0.04 7.69 7.87 1fapA1 GLN 20 HA -0.06 0.21 0.85 -0.75 4.36 4.60 1fapA1 GLN 20 HB2 -0.07 -0.06 -0.06 -0.04 2.15 1.92 1fapA1 GLN 20 HB3 -0.06 0.00 0.03 -0.04 2.02 1.95 1fapA1 GLN 20 HG2 -0.03 0.03 -0.07 -0.04 2.40 2.29 1fapA1 GLN 20 HG3 -0.02 0.36 -0.04 -0.04 2.39 2.65 1fapA1 THR 21 H -0.08 0.26 0.14 -0.55 8.28 8.05 1fapA1 THR 21 HA -0.22 0.23 0.75 -0.75 4.39 4.40 1fapA1 THR 21 HB -0.08 -0.18 0.13 -0.04 4.32 4.14 1fapA1 THR 21 HG23 -0.11 0.01 -0.32 -0.04 1.22 0.76 1fapA1 CYS 22 H -0.44 0.60 0.29 -0.55 8.50 8.40 1fapA1 CYS 22 HA -0.08 0.15 0.74 -0.75 4.58 4.64 1fapA1 CYS 22 HB2 -0.27 -0.05 0.10 -0.04 2.97 2.70 1fapA1 CYS 22 HB3 0.04 0.04 -0.06 -0.04 2.97 2.94 1fapA1 VAL 23 H -0.01 0.62 0.32 -0.55 8.24 8.62 1fapA1 VAL 23 HA 0.06 0.32 0.93 -0.75 4.13 4.68 1fapA1 VAL 23 HB -0.00 -0.11 0.19 -0.04 2.12 2.15 1fapA1 VAL 23 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.82 1fapA1 VAL 23 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.81 1fapA1 VAL 24 H 0.23 0.79 0.27 -0.55 8.24 8.97 1fapA1 VAL 24 HA 0.14 0.15 0.95 -0.75 4.13 4.62 1fapA1 VAL 24 HB 0.24 0.02 -0.08 -0.04 2.12 2.26 1fapA1 VAL 24 HG13 0.26 -0.00 -0.43 -0.04 0.97 0.76 1fapA1 VAL 24 HG23 0.73 -0.01 -0.22 -0.04 0.95 1.42 1fapA1 HIS 25 H 0.21 0.59 0.33 -0.55 8.41 9.00 1fapA1 HIS 25 HA 0.15 0.09 0.79 -0.75 4.63 4.90 1fapA1 HIS 25 HB2 0.07 0.04 0.16 -0.04 3.26 3.49 1fapA1 HIS 25 HB3 0.04 0.01 0.03 -0.04 3.20 3.24 1fapA1 HIS 25 HD2 0.03 0.03 -0.06 -0.04 6.97 6.92 1fapA1 HIS 25 HE1 0.02 0.07 -0.56 -0.04 7.75 7.23 1fapA1 TYR 26 H 0.06 0.11 0.17 -0.55 8.29 8.09 1fapA1 TYR 26 HA 0.14 0.54 1.01 -0.75 4.56 5.49 1fapA1 TYR 26 HB2 0.38 0.08 -0.07 -0.04 3.06 3.41 1fapA1 TYR 26 HB3 0.34 -0.02 -0.14 -0.04 2.98 3.12 1fapA1 TYR 26 HD2 0.34 0.02 -0.27 -0.04 7.15 7.21 1fapA1 TYR 26 HE2 -0.17 0.05 -0.11 -0.04 6.85 6.58 1fapA1 THR 27 H 0.16 0.70 0.34 -0.55 8.28 8.92 1fapA1 THR 27 HA -0.11 0.12 0.70 -0.75 4.39 4.34 1fapA1 THR 27 HB -0.04 -0.01 0.24 -0.04 4.32 4.47 1fapA1 THR 27 HG23 -0.12 0.02 -0.00 -0.04 1.22 1.07 1fapA1 GLY 28 H -0.03 0.67 0.32 -0.55 8.43 8.84 1fapA1 GLY 28 HA2 -0.75 0.23 1.11 -0.51 4.01 4.09 1fapA1 GLY 28 HA3 -1.03 -0.02 0.42 -0.51 4.01 2.87 1fapA1 MET 29 H -0.59 0.83 0.37 -0.55 8.47 8.53 1fapA1 MET 29 HA -0.26 0.12 0.84 -0.75 4.52 4.47 1fapA1 MET 29 HB2 -0.07 -0.01 -0.52 -0.04 2.15 1.51 1fapA1 MET 29 HB3 -0.17 -0.04 -0.32 -0.04 2.03 1.47 1fapA1 MET 29 HG2 -0.17 0.11 0.02 -0.04 2.63 2.55 1fapA1 MET 29 HG3 -0.07 0.03 -0.19 -0.04 2.56 2.29 1fapA1 MET 29 HE3 -0.07 0.04 -0.12 -0.04 2.10 1.90 1fapA1 LEU 30 H 0.16 0.64 0.21 -0.55 8.37 8.83 1fapA1 LEU 30 HA 0.13 0.15 0.82 -0.75 4.35 4.69 1fapA1 LEU 30 HB2 0.08 -0.07 0.10 -0.04 1.64 1.70 1fapA1 LEU 30 HB3 0.07 -0.03 0.16 -0.04 1.64 1.79 1fapA1 LEU 30 HG 0.25 0.01 0.07 -0.04 1.64 1.93 1fapA1 LEU 30 HD13 0.05 0.03 0.05 -0.04 0.93 1.02 1fapA1 LEU 30 HD23 0.01 0.02 0.08 -0.04 0.89 0.97 1fapA1 GLU 31 H 0.05 0.42 0.23 -0.55 8.60 8.76 1fapA1 GLU 31 HA 0.02 0.06 0.13 -0.75 4.29 3.74 1fapA1 GLU 31 HB2 0.03 0.06 0.13 -0.04 2.09 2.28 1fapA1 GLU 31 HB3 0.03 -0.05 0.17 -0.04 1.99 2.11 1fapA1 GLU 31 HG2 0.02 0.00 -0.20 -0.04 2.34 2.12 1fapA1 GLU 31 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 1fapA1 ASP 32 H 0.02 0.04 -0.37 -0.55 8.40 7.55 1fapA1 ASP 32 HA 0.01 0.13 0.25 -0.75 4.63 4.27 1fapA1 ASP 32 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 1fapA1 ASP 32 HB3 0.01 0.00 0.06 -0.04 2.70 2.73 1fapA1 GLY 33 H 0.00 0.59 -0.60 -0.55 8.43 7.87 1fapA1 GLY 33 HA2 -0.03 0.02 0.18 -0.51 4.01 3.67 1fapA1 GLY 33 HA3 -0.01 0.13 0.52 -0.51 4.01 4.13 1fapA1 LYS 34 H 0.01 0.04 -0.37 -0.55 8.42 7.55 1fapA1 LYS 34 HA 0.01 0.10 0.57 -0.75 4.32 4.24 1fapA1 LYS 34 HB2 0.03 0.01 0.05 -0.04 1.87 1.91 1fapA1 LYS 34 HB3 0.06 -0.13 0.15 -0.04 1.79 1.83 1fapA1 LYS 34 HG2 0.06 0.17 -0.11 -0.04 1.46 1.53 1fapA1 LYS 34 HG3 0.03 0.02 0.05 -0.04 1.46 1.52 1fapA1 LYS 34 HD2 0.04 -0.04 0.01 -0.04 1.69 1.67 1fapA1 LYS 34 HD3 0.03 0.04 0.01 -0.04 1.68 1.73 1fapA1 LYS 34 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1fapA1 LYS 34 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 1fapA1 LYS 35 H -0.02 0.26 0.29 -0.55 8.42 8.40 1fapA1 LYS 35 HA -0.14 0.11 0.69 -0.75 4.32 4.23 1fapA1 LYS 35 HB2 -0.06 0.05 0.14 -0.04 1.87 1.96 1fapA1 LYS 35 HB3 -0.02 -0.01 0.11 -0.04 1.79 1.83 1fapA1 LYS 35 HG2 -0.05 -0.01 -0.30 -0.04 1.46 1.06 1fapA1 LYS 35 HG3 -0.14 0.06 0.01 -0.04 1.46 1.35 1fapA1 LYS 35 HD2 -0.08 -0.08 -0.06 -0.04 1.69 1.43 1fapA1 LYS 35 HD3 -0.06 0.03 -0.00 -0.04 1.68 1.60 1fapA1 LYS 35 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 1fapA1 LYS 35 HE3 -0.03 0.01 -0.10 -0.04 2.99 2.83 1fapA1 PHE 36 H -0.33 0.57 0.40 -0.55 8.34 8.42 1fapA1 PHE 36 HA -0.00 0.24 0.82 -0.75 4.62 4.92 1fapA1 PHE 36 HB2 0.01 0.00 0.09 -0.04 3.15 3.21 1fapA1 PHE 36 HB3 -0.01 0.05 0.01 -0.04 3.06 3.08 1fapA1 PHE 36 HD2 0.01 -0.01 -0.20 -0.04 7.28 7.04 1fapA1 PHE 36 HE2 0.04 -0.00 -0.22 -0.04 7.38 7.16 1fapA1 PHE 36 HZ 0.04 -0.04 -0.11 -0.04 7.32 7.17 1fapA1 ASP 37 H -0.35 0.34 0.28 -0.55 8.40 8.12 1fapA1 ASP 37 HA 0.06 0.14 0.81 -0.75 4.63 4.89 1fapA1 ASP 37 HB2 0.43 0.14 -0.40 -0.04 2.71 2.84 1fapA1 ASP 37 HB3 0.35 -0.08 -0.01 -0.04 2.70 2.93 1fapA1 SER 38 H -0.07 0.29 0.20 -0.55 8.46 8.34 1fapA1 SER 38 HA -0.43 0.18 0.50 -0.75 4.49 3.99 1fapA1 SER 38 HB2 -0.15 0.07 0.32 -0.04 3.95 4.15 1fapA1 SER 38 HB3 -0.12 0.02 0.16 -0.04 3.93 3.95 1fapA1 SER 39 H -0.74 0.54 0.32 -0.55 8.46 8.03 1fapA1 SER 39 HA -0.08 0.12 0.46 -0.75 4.49 4.23 1fapA1 SER 39 HB2 0.22 0.58 0.28 -0.04 3.95 4.99 1fapA1 SER 39 HB3 -0.10 -0.02 0.20 -0.04 3.93 3.97 1fapA1 ARG 40 H -0.26 0.15 -0.20 -0.55 8.46 7.60 1fapA1 ARG 40 HA -0.44 0.11 0.56 -0.75 4.34 3.82 1fapA1 ARG 40 HB2 -0.21 0.01 -0.00 -0.04 1.90 1.65 1fapA1 ARG 40 HB3 -0.26 0.08 0.03 -0.04 1.80 1.61 1fapA1 ARG 40 HG2 -1.12 0.01 -0.03 -0.04 1.67 0.49 1fapA1 ARG 40 HG3 -0.33 -0.03 -0.07 -0.04 1.67 1.20 1fapA1 ARG 40 HD2 -0.15 0.02 -0.07 -0.04 3.22 2.99 1fapA1 ARG 40 HD3 -0.20 0.04 -0.04 -0.04 3.22 2.98 1fapA1 ASP 41 H -0.13 0.13 -0.23 -0.55 8.40 7.63 1fapA1 ASP 41 HA -0.05 0.13 0.59 -0.75 4.63 4.55 1fapA1 ASP 41 HB2 -0.05 0.10 0.11 -0.04 2.71 2.83 1fapA1 ASP 41 HB3 -0.03 0.04 0.05 -0.04 2.70 2.71 1fapA1 ARG 42 H -0.03 0.13 -0.18 -0.55 8.46 7.83 1fapA1 ARG 42 HA 0.01 0.14 0.69 -0.75 4.34 4.42 1fapA1 ARG 42 HB2 0.05 0.08 0.02 -0.04 1.90 2.01 1fapA1 ARG 42 HB3 0.04 0.00 0.08 -0.04 1.80 1.88 1fapA1 ARG 42 HG2 0.02 0.01 0.01 -0.04 1.67 1.67 1fapA1 ARG 42 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.67 1fapA1 ARG 42 HD2 0.05 0.01 0.00 -0.04 3.22 3.24 1fapA1 ARG 42 HD3 0.03 -0.05 -0.02 -0.04 3.22 3.14 1fapA1 ASN 43 H -0.01 0.00 -0.47 -0.55 8.53 7.51 1fapA1 ASN 43 HD21 0.02 -0.05 0.01 -0.04 7.03 6.97 1fapA1 ASN 43 HD22 0.02 0.01 -0.02 -0.04 7.74 7.71 1fapA1 ASN 43 HA 0.05 -0.02 0.26 -0.75 4.76 4.30 1fapA1 ASN 43 HB2 0.02 0.01 -0.50 -0.04 2.88 2.37 1fapA1 ASN 43 HB3 0.04 0.10 0.21 -0.04 2.79 3.09 1fapA1 LYS 44 H 0.23 0.45 -0.01 -0.55 8.42 8.54 1fapA1 LYS 44 HA 0.09 0.15 0.79 -0.75 4.32 4.59 1fapA1 LYS 44 HB2 0.08 0.16 -0.56 -0.04 1.87 1.51 1fapA1 LYS 44 HB3 0.11 -0.10 -0.03 -0.04 1.79 1.72 1fapA1 LYS 44 HG2 0.07 0.08 -0.04 -0.04 1.46 1.52 1fapA1 LYS 44 HG3 0.05 0.02 -0.02 -0.04 1.46 1.48 1fapA1 LYS 44 HD2 0.09 -0.06 -0.06 -0.04 1.69 1.62 1fapA1 LYS 44 HD3 0.06 -0.03 -0.03 -0.04 1.68 1.64 1fapA1 LYS 44 HE2 0.05 0.03 -0.03 -0.04 2.99 2.99 1fapA1 LYS 44 HE3 0.06 0.03 -0.07 -0.04 2.99 2.96 1fapA1 PRO 45 HA -0.17 0.05 0.73 -0.51 4.44 4.54 1fapA1 PRO 45 HB2 -0.06 -0.01 -0.02 -0.04 2.28 2.15 1fapA1 PRO 45 HB3 -0.22 0.01 -0.03 -0.04 2.02 1.73 1fapA1 PRO 45 HG2 -0.12 0.03 0.01 -0.04 2.03 1.91 1fapA1 PRO 45 HG3 -0.50 0.01 -0.04 -0.04 2.03 1.46 1fapA1 PRO 45 HD2 -0.01 0.10 0.19 -0.04 3.68 3.92 1fapA1 PRO 45 HD3 0.00 0.19 0.09 -0.04 3.65 3.89 1fapA1 PHE 46 H 0.31 0.58 0.41 -0.55 8.34 9.09 1fapA1 PHE 46 HA 0.13 0.12 0.69 -0.75 4.62 4.81 1fapA1 PHE 46 HB2 0.37 -0.02 0.10 -0.04 3.15 3.56 1fapA1 PHE 46 HB3 0.41 -0.04 0.12 -0.04 3.06 3.52 1fapA1 PHE 46 HD2 0.22 -0.02 -0.10 -0.04 7.28 7.34 1fapA1 PHE 46 HE2 -0.34 -0.03 -0.10 -0.04 7.38 6.87 1fapA1 PHE 46 HZ -0.30 0.01 -0.07 -0.04 7.32 6.91 1fapA1 LYS 47 H -0.39 0.21 0.19 -0.55 8.42 7.87 1fapA1 LYS 47 HA -0.05 0.46 1.05 -0.75 4.32 5.03 1fapA1 LYS 47 HB2 -0.12 -0.02 0.06 -0.04 1.87 1.75 1fapA1 LYS 47 HB3 -0.11 -0.04 -0.07 -0.04 1.79 1.53 1fapA1 LYS 47 HG2 -0.04 -0.02 -0.13 -0.04 1.46 1.23 1fapA1 LYS 47 HG3 -0.02 0.01 -0.50 -0.04 1.46 0.91 1fapA1 LYS 47 HD2 -0.02 0.08 -0.10 -0.04 1.69 1.61 1fapA1 LYS 47 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.52 1fapA1 LYS 47 HE2 -0.02 -0.00 -0.06 -0.04 2.99 2.87 1fapA1 LYS 47 HE3 -0.04 -0.04 -0.09 -0.04 2.99 2.78 1fapA1 PHE 48 H -0.11 0.59 0.19 -0.55 8.34 8.46 1fapA1 PHE 48 HA -0.20 0.08 0.26 -0.75 4.62 4.01 1fapA1 PHE 48 HB2 -0.11 -0.00 0.05 -0.04 3.15 3.04 1fapA1 PHE 48 HB3 -0.46 0.09 -0.19 -0.04 3.06 2.46 1fapA1 PHE 48 HD2 0.11 0.05 -0.24 -0.04 7.28 7.16 1fapA1 PHE 48 HE2 0.26 -0.04 -0.18 -0.04 7.38 7.37 1fapA1 PHE 48 HZ 0.23 0.05 -0.17 -0.04 7.32 7.40 1fapA1 MET 49 H -0.03 0.16 0.08 -0.55 8.47 8.14 1fapA1 MET 49 HA -0.27 0.35 0.77 -0.75 4.52 4.62 1fapA1 MET 49 HB2 -0.08 -0.00 -0.03 -0.04 2.15 2.00 1fapA1 MET 49 HB3 -0.03 -0.06 0.04 -0.04 2.03 1.94 1fapA1 MET 49 HG2 -0.07 -0.03 -0.23 -0.04 2.63 2.26 1fapA1 MET 49 HG3 -0.08 0.08 -0.35 -0.04 2.56 2.17 1fapA1 MET 49 HE3 -0.03 0.02 0.00 -0.04 2.10 2.05 1fapA1 LEU 50 H -0.23 0.67 0.27 -0.55 8.37 8.53 1fapA1 LEU 50 HA 0.11 0.02 0.54 -0.75 4.35 4.27 1fapA1 LEU 50 HB2 -0.18 0.04 0.01 -0.04 1.64 1.47 1fapA1 LEU 50 HB3 -0.08 0.01 0.14 -0.04 1.64 1.68 1fapA1 LEU 50 HG 0.08 -0.04 -0.30 -0.04 1.64 1.33 1fapA1 LEU 50 HD13 0.23 0.04 -0.02 -0.04 0.93 1.14 1fapA1 LEU 50 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.75 1fapA1 GLY 51 H 0.14 0.15 0.17 -0.55 8.43 8.35 1fapA1 GLY 51 HA2 0.05 0.06 0.38 -0.51 4.01 3.99 1fapA1 GLY 51 HA3 0.03 0.25 0.93 -0.51 4.01 4.71 1fapA1 LYS 52 H 0.06 0.22 -0.14 -0.55 8.42 8.00 1fapA1 LYS 52 HA 0.02 0.17 0.19 -0.75 4.32 3.95 1fapA1 LYS 52 HB2 0.04 -0.01 0.07 -0.04 1.87 1.93 1fapA1 LYS 52 HB3 0.02 0.06 0.12 -0.04 1.79 1.94 1fapA1 LYS 52 HG2 0.01 -0.06 -0.24 -0.04 1.46 1.13 1fapA1 LYS 52 HG3 0.00 0.02 -0.06 -0.04 1.46 1.37 1fapA1 LYS 52 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.61 1fapA1 LYS 52 HD3 0.01 0.03 -0.16 -0.04 1.68 1.51 1fapA1 LYS 52 HE2 -0.00 -0.03 -0.20 -0.04 2.99 2.72 1fapA1 LYS 52 HE3 -0.01 0.04 -0.09 -0.04 2.99 2.89 1fapA1 GLN 53 H 0.04 0.42 -0.56 -0.55 8.47 7.82 1fapA1 GLN 53 HE21 0.01 0.07 0.07 -0.04 6.97 7.08 1fapA1 GLN 53 HE22 -0.00 -0.05 0.03 -0.04 7.69 7.62 1fapA1 GLN 53 HA 0.02 0.01 0.22 -0.75 4.36 3.86 1fapA1 GLN 53 HB2 0.01 0.07 -0.14 -0.04 2.15 2.05 1fapA1 GLN 53 HB3 -0.01 0.02 0.23 -0.04 2.02 2.23 1fapA1 GLN 53 HG2 -0.01 0.00 0.02 -0.04 2.40 2.37 1fapA1 GLN 53 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.37 1fapA1 GLU 54 H 0.09 -0.06 -0.48 -0.55 8.60 7.60 1fapA1 GLU 54 HA 0.02 0.18 0.36 -0.75 4.29 4.09 1fapA1 GLU 54 HB2 0.17 -0.02 0.04 -0.04 2.09 2.24 1fapA1 GLU 54 HB3 0.13 -0.01 -0.13 -0.04 1.99 1.94 1fapA1 GLU 54 HG2 0.04 0.02 0.05 -0.04 2.34 2.41 1fapA1 GLU 54 HG3 0.04 0.12 -0.01 -0.04 2.34 2.45 1fapA1 VAL 55 H -0.00 -0.00 -0.22 -0.55 8.24 7.47 1fapA1 VAL 55 HA -0.25 0.26 0.80 -0.75 4.13 4.19 1fapA1 VAL 55 HB -0.62 -0.07 0.02 -0.04 2.12 1.40 1fapA1 VAL 55 HG13 -0.63 0.01 -0.20 -0.04 0.97 0.10 1fapA1 VAL 55 HG23 -0.17 -0.00 -0.22 -0.04 0.95 0.52 1fapA1 ILE 56 H -0.42 0.10 0.05 -0.55 8.25 7.44 1fapA1 ILE 56 HA -0.18 0.19 0.35 -0.75 4.18 3.78 1fapA1 ILE 56 HB -0.24 0.10 0.11 -0.04 1.89 1.82 1fapA1 ILE 56 HG12 -0.57 -0.00 0.06 -0.04 1.49 0.93 1fapA1 ILE 56 HG13 -0.06 -0.24 -0.08 -0.04 1.21 0.78 1fapA1 ILE 56 HG23 -0.74 0.04 -0.05 -0.04 0.93 0.13 1fapA1 ILE 56 HD13 -0.18 0.03 -0.03 -0.04 0.88 0.66 1fapA1 ARG 57 H -0.09 0.26 0.11 -0.55 8.46 8.19 1fapA1 ARG 57 HA -0.01 0.05 0.35 -0.75 4.34 3.98 1fapA1 ARG 57 HB2 -0.15 0.08 0.15 -0.04 1.90 1.94 1fapA1 ARG 57 HB3 -0.15 0.02 0.15 -0.04 1.80 1.79 1fapA1 ARG 57 HG2 -0.30 -0.03 -0.13 -0.04 1.67 1.17 1fapA1 ARG 57 HG3 -0.15 -0.02 0.06 -0.04 1.67 1.51 1fapA1 ARG 57 HD2 -0.30 0.03 0.02 -0.04 3.22 2.92 1fapA1 ARG 57 HD3 -0.87 0.03 -0.02 -0.04 3.22 2.32 1fapA1 GLY 58 H 0.15 0.74 0.12 -0.55 8.43 8.89 1fapA1 GLY 58 HA2 0.27 0.05 0.48 -0.51 4.01 4.30 1fapA1 GLY 58 HA3 0.19 0.10 0.27 -0.51 4.01 4.06 1fapA1 TRP 59 H 0.24 0.20 -0.52 -0.55 7.97 7.35 1fapA1 TRP 59 HE1 -2.34 0.01 -0.11 -0.04 10.20 7.71 1fapA1 TRP 59 HA -0.10 0.06 0.52 -0.75 4.62 4.34 1fapA1 TRP 59 HB2 -0.27 0.18 -0.02 -0.04 3.23 3.08 1fapA1 TRP 59 HB3 -0.32 0.00 -0.25 -0.04 3.23 2.62 1fapA1 TRP 59 HD1 -0.44 -0.03 -0.15 -0.04 7.22 6.56 1fapA1 TRP 59 HE3 -0.71 0.01 -0.17 -0.04 7.59 6.67 1fapA1 TRP 59 HZ2 -0.86 -0.02 -0.14 -0.04 7.44 6.37 1fapA1 TRP 59 HZ3 0.03 0.04 -0.18 -0.04 7.13 6.98 1fapA1 TRP 59 HH2 -0.21 -0.02 -0.17 -0.04 7.19 6.74 1fapA1 GLU 60 H 0.16 0.45 -0.09 -0.55 8.60 8.57 1fapA1 GLU 60 HA 0.23 -0.01 0.41 -0.75 4.29 4.16 1fapA1 GLU 60 HB2 0.08 0.10 0.05 -0.04 2.09 2.28 1fapA1 GLU 60 HB3 0.07 0.08 0.14 -0.04 1.99 2.23 1fapA1 GLU 60 HG2 0.05 0.05 0.00 -0.04 2.34 2.41 1fapA1 GLU 60 HG3 0.11 0.02 0.01 -0.04 2.34 2.43 1fapA1 GLU 61 H 0.11 0.63 -0.08 -0.55 8.60 8.71 1fapA1 GLU 61 HA 0.08 0.10 0.32 -0.75 4.29 4.03 1fapA1 GLU 61 HB2 0.14 0.02 -0.06 -0.04 2.09 2.15 1fapA1 GLU 61 HB3 0.10 0.01 0.02 -0.04 1.99 2.08 1fapA1 GLU 61 HG2 0.08 -0.10 0.05 -0.04 2.34 2.32 1fapA1 GLU 61 HG3 0.21 0.03 -0.04 -0.04 2.34 2.49 1fapA1 GLY 62 H 0.05 0.29 -0.34 -0.55 8.43 7.89 1fapA1 GLY 62 HA2 -0.01 0.04 0.41 -0.51 4.01 3.94 1fapA1 GLY 62 HA3 -0.08 0.10 0.32 -0.51 4.01 3.83 1fapA1 VAL 63 H -0.05 0.49 -0.09 -0.55 8.24 8.03 1fapA1 VAL 63 HA -0.06 0.00 0.18 -0.75 4.13 3.50 1fapA1 VAL 63 HB 0.23 0.11 0.03 -0.04 2.12 2.45 1fapA1 VAL 63 HG13 0.14 -0.01 -0.11 -0.04 0.97 0.95 1fapA1 VAL 63 HG23 -0.31 -0.02 -0.02 -0.04 0.95 0.56 1fapA1 ALA 64 H 0.09 0.30 -0.37 -0.55 8.40 7.87 1fapA1 ALA 64 HA 0.10 0.06 0.42 -0.75 4.34 4.17 1fapA1 ALA 64 HB3 0.07 0.02 0.07 -0.04 1.41 1.52 1fapA1 GLN 65 H 0.06 0.43 -0.54 -0.55 8.47 7.87 1fapA1 GLN 65 HE21 0.02 -0.06 -0.03 -0.04 6.97 6.86 1fapA1 GLN 65 HE22 0.04 0.18 -0.10 -0.04 7.69 7.77 1fapA1 GLN 65 HA 0.15 0.06 0.64 -0.75 4.36 4.45 1fapA1 GLN 65 HB2 0.04 0.23 0.07 -0.04 2.15 2.45 1fapA1 GLN 65 HB3 0.08 -0.13 0.04 -0.04 2.02 1.96 1fapA1 GLN 65 HG2 0.04 -0.07 0.02 -0.04 2.40 2.35 1fapA1 GLN 65 HG3 0.04 0.22 0.05 -0.04 2.39 2.66 1fapA1 MET 66 H 0.08 0.46 -0.35 -0.55 8.47 8.12 1fapA1 MET 66 HA -0.01 0.02 0.65 -0.75 4.52 4.43 1fapA1 MET 66 HB2 -0.02 0.13 0.11 -0.04 2.15 2.33 1fapA1 MET 66 HB3 -0.05 -0.01 0.07 -0.04 2.03 1.99 1fapA1 MET 66 HG2 -0.03 -0.06 -0.12 -0.04 2.63 2.38 1fapA1 MET 66 HG3 -0.03 0.13 -0.16 -0.04 2.56 2.47 1fapA1 MET 66 HE3 -0.05 -0.01 -0.09 -0.04 2.10 1.91 1fapA1 SER 67 H -0.18 0.05 0.16 -0.55 8.46 7.94 1fapA1 SER 67 HA -0.41 0.43 0.77 -0.75 4.49 4.52 1fapA1 SER 67 HB2 -0.51 -0.07 0.02 -0.04 3.95 3.34 1fapA1 SER 67 HB3 -1.19 0.13 -0.17 -0.04 3.93 2.66 1fapA1 VAL 68 H -0.18 0.57 0.25 -0.55 8.24 8.33 1fapA1 VAL 68 HA -0.06 0.13 0.37 -0.75 4.13 3.81 1fapA1 VAL 68 HB -0.07 -0.10 0.19 -0.04 2.12 2.11 1fapA1 VAL 68 HG13 -0.03 0.02 -0.10 -0.04 0.97 0.81 1fapA1 VAL 68 HG23 -0.06 0.05 0.02 -0.04 0.95 0.92 1fapA1 GLY 69 H -0.03 0.64 0.28 -0.55 8.43 8.76 1fapA1 GLY 69 HA2 -0.02 0.04 0.37 -0.51 4.01 3.89 1fapA1 GLY 69 HA3 -0.03 0.09 0.92 -0.51 4.01 4.48 1fapA1 GLN 70 H -0.06 0.43 -0.01 -0.55 8.47 8.28 1fapA1 GLN 70 HE21 0.00 0.09 -0.07 -0.04 6.97 6.96 1fapA1 GLN 70 HE22 -0.01 -0.03 -0.14 -0.04 7.69 7.46 1fapA1 GLN 70 HA -0.03 0.23 0.02 -0.75 4.36 3.82 1fapA1 GLN 70 HB2 -0.07 -0.23 0.15 -0.04 2.15 1.97 1fapA1 GLN 70 HB3 -0.06 0.06 0.24 -0.04 2.02 2.22 1fapA1 GLN 70 HG2 -0.03 0.01 -0.26 -0.04 2.40 2.08 1fapA1 GLN 70 HG3 -0.03 0.07 0.11 -0.04 2.39 2.50 1fapA1 ARG 71 H -0.01 0.69 0.39 -0.55 8.46 8.98 1fapA1 ARG 71 HA -0.00 0.20 0.97 -0.75 4.34 4.74 1fapA1 ARG 71 HB2 0.01 0.08 0.06 -0.04 1.90 2.00 1fapA1 ARG 71 HB3 -0.00 -0.07 0.09 -0.04 1.80 1.78 1fapA1 ARG 71 HG2 0.00 -0.03 -0.23 -0.04 1.67 1.37 1fapA1 ARG 71 HG3 0.02 0.01 -0.14 -0.04 1.67 1.51 1fapA1 ARG 71 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 1fapA1 ARG 71 HD3 0.01 0.03 -0.09 -0.04 3.22 3.13 1fapA1 ALA 72 H -0.02 0.66 0.25 -0.55 8.40 8.75 1fapA1 ALA 72 HA -0.01 0.04 0.86 -0.75 4.34 4.47 1fapA1 ALA 72 HB3 -0.04 0.02 -0.16 -0.04 1.41 1.18 1fapA1 LYS 73 H -0.01 0.51 0.19 -0.55 8.42 8.56 1fapA1 LYS 73 HA 0.01 0.30 0.99 -0.75 4.32 4.86 1fapA1 LYS 73 HB2 -0.00 -0.00 0.10 -0.04 1.87 1.93 1fapA1 LYS 73 HB3 -0.00 0.12 0.21 -0.04 1.79 2.08 1fapA1 LYS 73 HG2 0.00 -0.07 -0.16 -0.04 1.46 1.20 1fapA1 LYS 73 HG3 0.01 0.04 -0.16 -0.04 1.46 1.30 1fapA1 LYS 73 HD2 -0.01 -0.00 -0.08 -0.04 1.69 1.56 1fapA1 LYS 73 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.63 1fapA1 LYS 73 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.86 1fapA1 LYS 73 HE3 0.00 -0.03 -0.13 -0.04 2.99 2.79 1fapA1 LEU 74 H 0.03 0.80 0.27 -0.55 8.37 8.92 1fapA1 LEU 74 HA -0.01 0.49 1.03 -0.75 4.35 5.11 1fapA1 LEU 74 HB2 -0.01 -0.02 0.15 -0.04 1.64 1.72 1fapA1 LEU 74 HB3 0.03 -0.05 -0.13 -0.04 1.64 1.46 1fapA1 LEU 74 HG -0.07 0.06 -0.11 -0.04 1.64 1.48 1fapA1 LEU 74 HD13 -0.13 0.02 -0.29 -0.04 0.93 0.49 1fapA1 LEU 74 HD23 -0.37 -0.04 -0.12 -0.04 0.89 0.32 1fapA1 THR 75 H 0.01 0.67 0.20 -0.55 8.28 8.61 1fapA1 THR 75 HA 0.05 0.26 1.02 -0.75 4.39 4.96 1fapA1 THR 75 HB 0.00 -0.03 0.18 -0.04 4.32 4.43 1fapA1 THR 75 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.08 1fapA1 ILE 76 H 0.11 0.79 0.25 -0.55 8.25 8.85 1fapA1 ILE 76 HA 0.02 0.17 1.04 -0.75 4.18 4.67 1fapA1 ILE 76 HB 0.23 -0.02 0.09 -0.04 1.89 2.14 1fapA1 ILE 76 HG12 0.12 -0.04 -0.12 -0.04 1.49 1.41 1fapA1 ILE 76 HG13 0.13 -0.06 -0.54 -0.04 1.21 0.69 1fapA1 ILE 76 HG23 0.15 0.00 -0.19 -0.04 0.93 0.85 1fapA1 ILE 76 HD13 0.38 -0.01 -0.20 -0.04 0.88 1.01 1fapA1 SER 77 H -0.04 0.53 0.24 -0.55 8.46 8.64 1fapA1 SER 77 HA 0.04 0.12 0.75 -0.75 4.49 4.65 1fapA1 SER 77 HB2 0.02 -0.03 0.12 -0.04 3.95 4.03 1fapA1 SER 77 HB3 -0.02 0.03 0.12 -0.04 3.93 4.01 1fapA1 PRO 78 HA 0.08 0.03 0.17 -0.51 4.44 4.21 1fapA1 PRO 78 HB2 0.06 -0.12 -0.14 -0.04 2.28 2.05 1fapA1 PRO 78 HB3 0.09 0.21 -0.44 -0.04 2.02 1.83 1fapA1 PRO 78 HG2 0.10 -0.09 0.03 -0.04 2.03 2.03 1fapA1 PRO 78 HG3 0.13 0.21 0.07 -0.04 2.03 2.39 1fapA1 PRO 78 HD2 0.06 0.06 0.21 -0.04 3.68 3.96 1fapA1 PRO 78 HD3 0.08 0.21 0.13 -0.04 3.65 4.03 1fapA1 ASP 79 H 0.10 0.14 -0.39 -0.55 8.40 7.70 1fapA1 ASP 79 HA 0.08 0.01 0.41 -0.75 4.63 4.38 1fapA1 ASP 79 HB2 0.28 0.10 0.04 -0.04 2.71 3.08 1fapA1 ASP 79 HB3 0.16 0.01 0.03 -0.04 2.70 2.87 1fapA1 TYR 80 H 0.26 0.51 -0.13 -0.55 8.29 8.37 1fapA1 TYR 80 HA -0.01 0.11 0.61 -0.75 4.56 4.52 1fapA1 TYR 80 HB2 0.03 0.21 0.08 -0.04 3.06 3.34 1fapA1 TYR 80 HB3 0.02 -0.28 0.16 -0.04 2.98 2.84 1fapA1 TYR 80 HD2 0.02 -0.12 -0.22 -0.04 7.15 6.79 1fapA1 TYR 80 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 1fapA1 ALA 81 H 0.05 0.44 -0.92 -0.55 8.40 7.43 1fapA1 ALA 81 HA -0.19 -0.01 0.67 -0.75 4.34 4.05 1fapA1 ALA 81 HB3 0.02 0.01 -0.05 -0.04 1.41 1.35 1fapA1 TYR 82 H 0.07 0.19 0.11 -0.55 8.29 8.11 1fapA1 TYR 82 HA -0.01 0.23 0.72 -0.75 4.56 4.75 1fapA1 TYR 82 HB2 -0.01 0.02 0.03 -0.04 3.06 3.06 1fapA1 TYR 82 HB3 -0.01 0.12 0.03 -0.04 2.98 3.08 1fapA1 TYR 82 HD2 -0.03 0.06 -0.06 -0.04 7.15 7.08 1fapA1 TYR 82 HE2 -0.11 0.01 -0.07 -0.04 6.85 6.63 1fapA1 GLY 83 H 0.05 0.34 -0.19 -0.55 8.43 8.07 1fapA1 GLY 83 HA2 0.01 0.07 0.11 -0.51 4.01 3.69 1fapA1 GLY 83 HA3 -0.00 0.03 0.23 -0.51 4.01 3.76 1fapA1 ALA 84 H -0.08 0.19 0.18 -0.55 8.40 8.13 1fapA1 ALA 84 HA -0.85 0.03 0.54 -0.75 4.34 3.31 1fapA1 ALA 84 HB3 -0.11 0.03 0.12 -0.04 1.41 1.40 1fapA1 THR 85 H -0.05 0.06 -0.11 -0.55 8.28 7.63 1fapA1 THR 85 HA -0.04 0.06 0.37 -0.75 4.39 4.02 1fapA1 THR 85 HB -0.01 0.03 -0.01 -0.04 4.32 4.29 1fapA1 THR 85 HG23 -0.01 -0.03 0.02 -0.04 1.22 1.15 1fapA1 GLY 86 H -0.00 0.24 -0.30 -0.55 8.43 7.82 1fapA1 GLY 86 HA2 0.05 -0.05 0.13 -0.51 4.01 3.63 1fapA1 GLY 86 HA3 -0.03 0.07 0.03 -0.51 4.01 3.57 1fapA1 HIS 87 H -0.08 0.75 0.14 -0.55 8.41 8.66 1fapA1 HIS 87 HA -0.16 0.17 0.63 -0.75 4.63 4.52 1fapA1 HIS 87 HB2 -0.72 0.04 -0.17 -0.04 3.26 2.37 1fapA1 HIS 87 HB3 -0.50 -0.17 0.14 -0.04 3.20 2.63 1fapA1 HIS 87 HD2 -0.15 0.07 0.07 -0.04 6.97 6.92 1fapA1 HIS 87 HE1 -0.10 -0.01 -0.04 -0.04 7.75 7.56 1fapA1 PRO 88 HA -0.11 -0.02 0.11 -0.51 4.44 3.91 1fapA1 PRO 88 HB2 -0.14 0.02 0.15 -0.04 2.28 2.26 1fapA1 PRO 88 HB3 -0.09 0.02 0.10 -0.04 2.02 2.00 1fapA1 PRO 88 HG2 -0.11 0.02 0.07 -0.04 2.03 1.97 1fapA1 PRO 88 HG3 -0.10 0.16 0.04 -0.04 2.03 2.09 1fapA1 PRO 88 HD2 -0.35 0.08 0.16 -0.04 3.68 3.54 1fapA1 PRO 88 HD3 -0.18 0.25 0.06 -0.04 3.65 3.74 1fapA1 GLY 89 H -0.08 0.13 0.12 -0.55 8.43 8.05 1fapA1 GLY 89 HA2 -0.05 -0.01 0.31 -0.51 4.01 3.75 1fapA1 GLY 89 HA3 -0.07 0.19 0.64 -0.51 4.01 4.26 1fapA1 ILE 90 H -0.10 0.34 -0.07 -0.55 8.25 7.87 1fapA1 ILE 90 HA -0.08 0.19 0.94 -0.75 4.18 4.48 1fapA1 ILE 90 HB -0.05 0.07 -0.18 -0.04 1.89 1.69 1fapA1 ILE 90 HG12 -0.43 -0.03 -0.34 -0.04 1.49 0.64 1fapA1 ILE 90 HG13 -0.19 -0.00 -0.02 -0.04 1.21 0.96 1fapA1 ILE 90 HG23 -0.02 -0.00 -0.11 -0.04 0.93 0.75 1fapA1 ILE 90 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.71 1fapA1 ILE 91 H -0.16 0.47 0.19 -0.55 8.25 8.19 1fapA1 ILE 91 HA -0.19 0.21 0.94 -0.75 4.18 4.39 1fapA1 ILE 91 HB -0.28 -0.06 0.14 -0.04 1.89 1.64 1fapA1 ILE 91 HG12 -0.48 -0.03 -0.12 -0.04 1.49 0.82 1fapA1 ILE 91 HG13 -0.51 -0.03 -0.06 -0.04 1.21 0.56 1fapA1 ILE 91 HG23 0.04 0.04 -0.05 -0.04 0.93 0.91 1fapA1 ILE 91 HD13 -1.02 0.05 -0.16 -0.04 0.88 -0.29 1fapA1 PRO 92 HA -0.03 0.10 0.47 -0.51 4.44 4.47 1fapA1 PRO 92 HB2 0.02 0.13 0.10 -0.04 2.28 2.49 1fapA1 PRO 92 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.04 1fapA1 PRO 92 HG2 0.02 -0.01 0.02 -0.04 2.03 2.01 1fapA1 PRO 92 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1fapA1 PRO 92 HD2 -0.04 0.05 0.20 -0.04 3.68 3.85 1fapA1 PRO 92 HD3 -0.05 0.24 -0.00 -0.04 3.65 3.79 1fapA1 PRO 93 HA -0.10 0.11 0.45 -0.51 4.44 4.40 1fapA1 PRO 93 HB2 0.16 -0.09 0.08 -0.04 2.28 2.38 1fapA1 PRO 93 HB3 -0.10 0.34 0.24 -0.04 2.02 2.46 1fapA1 PRO 93 HG2 0.02 -0.03 0.09 -0.04 2.03 2.07 1fapA1 PRO 93 HG3 -0.03 0.16 0.03 -0.04 2.03 2.15 1fapA1 PRO 93 HD2 0.02 0.05 0.19 -0.04 3.68 3.91 1fapA1 PRO 93 HD3 -0.02 0.10 0.10 -0.04 3.65 3.79 1fapA1 HIS 94 H -0.21 0.65 0.19 -0.55 8.41 8.50 1fapA1 HIS 94 HA 0.04 -0.07 0.15 -0.75 4.63 4.00 1fapA1 HIS 94 HB2 0.02 0.28 -0.08 -0.04 3.26 3.45 1fapA1 HIS 94 HB3 0.03 -0.06 0.07 -0.04 3.20 3.19 1fapA1 HIS 94 HD2 0.02 0.07 -0.21 -0.04 6.97 6.81 1fapA1 HIS 94 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.71 1fapA1 ALA 95 H 0.06 0.24 -0.86 -0.55 8.40 7.30 1fapA1 ALA 95 HA 0.08 -0.05 0.11 -0.75 4.34 3.73 1fapA1 ALA 95 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 1fapA1 THR 96 H 0.07 0.09 0.21 -0.55 8.28 8.10 1fapA1 THR 96 HA 0.08 0.19 0.90 -0.75 4.39 4.81 1fapA1 THR 96 HB 0.05 -0.10 0.20 -0.04 4.32 4.43 1fapA1 THR 96 HG23 0.04 0.01 -0.13 -0.04 1.22 1.10 1fapA1 LEU 97 H 0.12 0.58 0.23 -0.55 8.37 8.75 1fapA1 LEU 97 HA 0.10 0.15 1.05 -0.75 4.35 4.89 1fapA1 LEU 97 HB2 0.29 -0.05 0.02 -0.04 1.64 1.86 1fapA1 LEU 97 HB3 0.14 0.04 -0.02 -0.04 1.64 1.76 1fapA1 LEU 97 HG 0.19 0.11 -0.19 -0.04 1.64 1.72 1fapA1 LEU 97 HD13 0.47 -0.02 -0.07 -0.04 0.93 1.27 1fapA1 LEU 97 HD23 0.18 -0.00 -0.11 -0.04 0.89 0.91 1fapA1 VAL 98 H -0.06 0.76 0.30 -0.55 8.24 8.69 1fapA1 VAL 98 HA 0.03 0.34 1.15 -0.75 4.13 4.90 1fapA1 VAL 98 HB -0.07 -0.01 0.00 -0.04 2.12 2.00 1fapA1 VAL 98 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 1fapA1 VAL 98 HG23 0.00 -0.01 -0.23 -0.04 0.95 0.67 1fapA1 PHE 99 H 0.15 0.78 0.32 -0.55 8.34 9.04 1fapA1 PHE 99 HA 0.05 0.24 1.21 -0.75 4.62 5.37 1fapA1 PHE 99 HB2 0.01 -0.00 0.11 -0.04 3.15 3.23 1fapA1 PHE 99 HB3 0.04 -0.01 -0.08 -0.04 3.06 2.97 1fapA1 PHE 99 HD2 0.29 0.03 -0.18 -0.04 7.28 7.38 1fapA1 PHE 99 HE2 0.19 -0.01 -0.09 -0.04 7.38 7.42 1fapA1 PHE 99 HZ 0.45 0.02 -0.08 -0.04 7.32 7.67 1fapA1 ASP 100 H 0.09 0.70 0.36 -0.55 8.40 9.00 1fapA1 ASP 100 HA 0.04 0.32 1.15 -0.75 4.63 5.39 1fapA1 ASP 100 HB2 0.01 0.02 0.13 -0.04 2.71 2.82 1fapA1 ASP 100 HB3 0.03 -0.06 0.31 -0.04 2.70 2.93 1fapA1 VAL 101 H 0.01 0.63 0.21 -0.55 8.24 8.54 1fapA1 VAL 101 HA 0.14 0.32 1.25 -0.75 4.13 5.09 1fapA1 VAL 101 HB -0.10 -0.01 -0.09 -0.04 2.12 1.88 1fapA1 VAL 101 HG13 -0.33 0.01 -0.28 -0.04 0.97 0.33 1fapA1 VAL 101 HG23 -0.27 -0.01 -0.23 -0.04 0.95 0.40 1fapA1 GLU 102 H 0.13 0.75 0.39 -0.55 8.60 9.32 1fapA1 GLU 102 HA 0.02 0.30 1.15 -0.75 4.29 5.00 1fapA1 GLU 102 HB2 0.05 -0.01 0.03 -0.04 2.09 2.12 1fapA1 GLU 102 HB3 0.11 -0.07 0.18 -0.04 1.99 2.17 1fapA1 GLU 102 HG2 0.05 -0.09 -0.49 -0.04 2.34 1.76 1fapA1 GLU 102 HG3 0.02 0.21 -0.23 -0.04 2.34 2.30 1fapA1 LEU 103 H 0.00 0.64 0.14 -0.55 8.37 8.61 1fapA1 LEU 103 HA 0.05 0.11 0.57 -0.75 4.35 4.33 1fapA1 LEU 103 HB2 -0.01 0.01 -0.02 -0.04 1.64 1.58 1fapA1 LEU 103 HB3 -0.03 -0.00 0.13 -0.04 1.64 1.70 1fapA1 LEU 103 HG -0.02 -0.09 -0.29 -0.04 1.64 1.20 1fapA1 LEU 103 HD13 0.04 0.05 -0.12 -0.04 0.93 0.86 1fapA1 LEU 103 HD23 -0.03 -0.00 -0.29 -0.04 0.89 0.53 1fapA1 LEU 104 H 0.05 0.34 0.34 -0.55 8.37 8.56 1fapA1 LEU 104 HA 0.01 0.03 0.31 -0.75 4.35 3.95 1fapA1 LEU 104 HB2 -0.00 -0.00 0.03 -0.04 1.64 1.62 1fapA1 LEU 104 HB3 -0.01 -0.01 -0.04 -0.04 1.64 1.54 1fapA1 LEU 104 HG 0.03 0.00 -0.06 -0.04 1.64 1.57 1fapA1 LEU 104 HD13 -0.16 -0.01 -0.15 -0.04 0.93 0.57 1fapA1 LEU 104 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 1fapA1 LYS 105 H 0.00 0.38 0.13 -0.55 8.42 8.38 1fapA1 LYS 105 HA -0.02 0.09 0.57 -0.75 4.32 4.21 1fapA1 LYS 105 HB2 -0.02 0.12 0.03 -0.04 1.87 1.96 1fapA1 LYS 105 HB3 -0.01 0.11 -0.05 -0.04 1.79 1.80 1fapA1 LYS 105 HG2 -0.01 -0.10 -0.19 -0.04 1.46 1.12 1fapA1 LYS 105 HG3 -0.02 -0.05 -0.11 -0.04 1.46 1.25 1fapA1 LYS 105 HD2 -0.02 0.04 -0.10 -0.04 1.69 1.58 1fapA1 LYS 105 HD3 -0.01 0.03 -0.09 -0.04 1.68 1.56 1fapA1 LYS 105 HE2 -0.02 -0.03 -0.08 -0.04 2.99 2.82 1fapA1 LYS 105 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 1fapA1 LEU 106 H -0.02 0.15 0.14 -0.55 8.37 8.08 1fapA1 LEU 106 HA -0.04 0.27 0.94 -0.75 4.35 4.76 1fapA1 LEU 106 HB2 -0.03 -0.03 0.10 -0.04 1.64 1.65 1fapA1 LEU 106 HB3 -0.03 0.07 0.01 -0.04 1.64 1.65 1fapA1 LEU 106 HG -0.02 -0.01 -0.09 -0.04 1.64 1.48 1fapA1 LEU 106 HD13 -0.06 0.01 -0.15 -0.04 0.93 0.69 1fapA1 LEU 106 HD23 -0.03 -0.01 -0.25 -0.04 0.89 0.56 1fapA1 GLU 107 H -0.05 0.53 0.15 -0.55 8.60 8.68 1fapA1 GLU 107 HA -0.03 0.17 0.08 -0.75 4.29 3.76 1fapA1 GLU 107 HB2 -0.03 -0.00 0.08 -0.04 2.09 2.09 1fapA1 GLU 107 HB3 -0.03 0.10 0.09 -0.04 1.99 2.11 1fapA1 GLU 107 HG2 -0.04 0.02 -0.25 -0.04 2.34 2.04 1fapA1 GLU 107 HG3 -0.05 -0.00 0.03 -0.04 2.34 2.28