============================================================================= 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 6.438 9.646 43.931 -99.200 -91.000 HIS 25 0.900 -13.530 12.697 43.966 -99.200 -91.000 TYR 26 0.840 -11.207 20.414 43.502 -99.200 -91.000 PHE 36 1.000 -11.542 27.327 47.888 -99.200 -91.000 PHE 46 1.000 -9.425 19.972 38.199 -99.200 -91.000 PHE 48 1.000 -3.652 18.769 37.909 -99.200 -91.000 TRP 59 1.040 -4.432 22.370 43.499 -99.200 -91.000 TRP6 59 1.020 -5.773 20.585 42.718 -99.200 -91.000 TYR 80 0.840 5.085 28.583 45.685 -99.200 -91.000 TYR 82 0.840 -6.668 31.242 42.806 -99.200 -91.000 HIS 87 0.900 -10.020 33.796 40.197 -99.200 -91.000 HIS 94 0.900 -2.072 40.392 50.055 -99.200 -91.000 PHE 99 1.000 -7.201 23.943 46.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fapA1 GLY 1 HA2 -1.76 -0.06 0.13 -0.51 4.01 1.81 2fapA1 GLY 1 HA3 -0.43 -0.01 0.21 -0.51 4.01 3.28 2fapA1 VAL 2 H -0.18 0.24 0.13 -0.55 8.24 7.88 2fapA1 VAL 2 HA -0.08 0.23 0.73 -0.75 4.13 4.26 2fapA1 VAL 2 HB 0.05 -0.08 0.09 -0.04 2.12 2.13 2fapA1 VAL 2 HG13 0.07 -0.00 -0.02 -0.04 0.97 0.97 2fapA1 VAL 2 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 2fapA1 GLN 3 H -0.02 0.65 0.31 -0.55 8.47 8.86 2fapA1 GLN 3 HA -0.02 0.17 0.95 -0.75 4.36 4.71 2fapA1 GLN 3 HB2 -0.01 -0.06 0.04 -0.04 2.15 2.09 2fapA1 GLN 3 HB3 -0.01 0.03 0.07 -0.04 2.02 2.06 2fapA1 GLN 3 HG2 -0.03 -0.01 -0.05 -0.04 2.40 2.26 2fapA1 GLN 3 HG3 -0.01 -0.03 0.01 -0.04 2.39 2.33 2fapA1 GLN 3 HE21 -0.02 0.00 -0.04 -0.04 6.97 6.86 2fapA1 GLN 3 HE22 -0.02 -0.02 -0.06 -0.04 7.69 7.55 2fapA1 VAL 4 H -0.00 0.21 0.11 -0.55 8.24 8.01 2fapA1 VAL 4 HA -0.01 0.27 1.02 -0.75 4.13 4.66 2fapA1 VAL 4 HB 0.01 0.00 0.14 -0.04 2.12 2.22 2fapA1 VAL 4 HG13 -0.00 -0.00 -0.20 -0.04 0.97 0.72 2fapA1 VAL 4 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.76 2fapA1 GLU 5 H -0.00 0.71 0.29 -0.55 8.60 9.05 2fapA1 GLU 5 HA 0.00 0.17 1.00 -0.75 4.29 4.71 2fapA1 GLU 5 HB2 0.00 0.03 0.16 -0.04 2.09 2.23 2fapA1 GLU 5 HB3 0.00 0.06 -0.08 -0.04 1.99 1.93 2fapA1 GLU 5 HG2 0.00 0.03 0.00 -0.04 2.34 2.33 2fapA1 GLU 5 HG3 0.00 -0.03 -0.20 -0.04 2.34 2.07 2fapA1 THR 6 H 0.00 0.16 0.12 -0.55 8.28 8.02 2fapA1 THR 6 HA -0.00 0.02 0.31 -0.75 4.39 3.96 2fapA1 THR 6 HB 0.01 0.01 0.09 -0.04 4.32 4.38 2fapA1 THR 6 HG23 0.00 0.01 -0.29 -0.04 1.22 0.90 2fapA1 ILE 7 H -0.00 0.62 0.50 -0.55 8.25 8.83 2fapA1 ILE 7 HA -0.00 0.14 0.90 -0.75 4.18 4.47 2fapA1 ILE 7 HB -0.00 0.01 0.01 -0.04 1.89 1.87 2fapA1 ILE 7 HG12 -0.00 0.01 -0.07 -0.04 1.49 1.39 2fapA1 ILE 7 HG13 -0.00 0.03 -0.15 -0.04 1.21 1.04 2fapA1 ILE 7 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.76 2fapA1 ILE 7 HD13 0.00 -0.02 -0.16 -0.04 0.88 0.66 2fapA1 SER 8 H -0.00 0.50 0.36 -0.55 8.46 8.77 2fapA1 SER 8 HA -0.00 0.22 0.77 -0.75 4.49 4.72 2fapA1 SER 8 HB2 -0.00 -0.11 0.18 -0.04 3.95 3.97 2fapA1 SER 8 HB3 -0.00 0.11 0.09 -0.04 3.93 4.08 2fapA1 PRO 9 HA -0.01 -0.04 0.40 -0.51 4.44 4.28 2fapA1 PRO 9 HB2 -0.01 0.15 0.03 -0.04 2.28 2.42 2fapA1 PRO 9 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 2fapA1 PRO 9 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 2fapA1 PRO 9 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 2fapA1 PRO 9 HD2 -0.00 0.10 0.20 -0.04 3.68 3.93 2fapA1 PRO 9 HD3 -0.00 0.16 0.13 -0.04 3.65 3.90 2fapA1 GLY 10 H -0.03 0.03 0.15 -0.55 8.43 8.03 2fapA1 GLY 10 HA2 -0.05 0.25 0.70 -0.51 4.01 4.40 2fapA1 GLY 10 HA3 -0.09 0.04 0.19 -0.51 4.01 3.64 2fapA1 ASP 11 H -0.10 0.48 0.14 -0.55 8.40 8.37 2fapA1 ASP 11 HA -0.04 0.15 0.17 -0.75 4.63 4.16 2fapA1 ASP 11 HB2 -0.04 0.03 0.15 -0.04 2.71 2.80 2fapA1 ASP 11 HB3 -0.05 0.09 0.13 -0.04 2.70 2.83 2fapA1 GLY 12 H -0.17 0.02 -0.49 -0.55 8.43 7.24 2fapA1 GLY 12 HA2 -0.02 0.02 0.20 -0.51 4.01 3.70 2fapA1 GLY 12 HA3 0.01 0.13 0.14 -0.51 4.01 3.78 2fapA1 ARG 13 H -0.14 -0.14 -0.47 -0.55 8.46 7.16 2fapA1 ARG 13 HA 0.26 0.26 0.90 -0.75 4.34 5.02 2fapA1 ARG 13 HB2 0.07 -0.01 0.05 -0.04 1.90 1.96 2fapA1 ARG 13 HB3 0.05 0.08 -0.13 -0.04 1.80 1.77 2fapA1 ARG 13 HG2 -0.03 -0.11 -0.01 -0.04 1.67 1.47 2fapA1 ARG 13 HG3 -0.00 -0.02 -0.10 -0.04 1.67 1.51 2fapA1 ARG 13 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2fapA1 ARG 13 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 2fapA1 THR 14 H -0.17 -0.05 0.02 -0.55 8.28 7.53 2fapA1 THR 14 HA -0.02 0.19 0.69 -0.75 4.39 4.50 2fapA1 THR 14 HB -0.13 -0.17 0.28 -0.04 4.32 4.25 2fapA1 THR 14 HG23 -0.04 0.03 -0.02 -0.04 1.22 1.15 2fapA1 PHE 15 H 0.19 0.29 0.18 -0.55 8.34 8.45 2fapA1 PHE 15 HA -0.01 0.27 0.87 -0.75 4.62 5.00 2fapA1 PHE 15 HB2 -0.00 -0.07 0.02 -0.04 3.15 3.06 2fapA1 PHE 15 HB3 -0.00 0.25 0.09 -0.04 3.06 3.36 2fapA1 PHE 15 HD2 -0.00 0.23 -0.27 -0.04 7.28 7.20 2fapA1 PHE 15 HE2 -0.00 0.20 -0.33 -0.04 7.38 7.20 2fapA1 PHE 15 HZ -0.00 -0.01 -0.17 -0.04 7.32 7.09 2fapA1 PRO 16 HA 0.02 0.01 0.68 -0.51 4.44 4.64 2fapA1 PRO 16 HB2 0.01 -0.02 -0.11 -0.04 2.28 2.12 2fapA1 PRO 16 HB3 -0.01 -0.05 -0.03 -0.04 2.02 1.89 2fapA1 PRO 16 HG2 0.09 -0.00 0.10 -0.04 2.03 2.18 2fapA1 PRO 16 HG3 0.06 0.05 -0.08 -0.04 2.03 2.02 2fapA1 PRO 16 HD2 0.25 0.34 0.27 -0.04 3.68 4.50 2fapA1 PRO 16 HD3 0.05 0.09 0.10 -0.04 3.65 3.86 2fapA1 LYS 17 H 0.01 0.10 0.14 -0.55 8.42 8.12 2fapA1 LYS 17 HA 0.02 0.19 0.86 -0.75 4.32 4.65 2fapA1 LYS 17 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 2fapA1 LYS 17 HB3 0.01 0.07 0.06 -0.04 1.79 1.89 2fapA1 LYS 17 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 2fapA1 LYS 17 HG3 0.03 0.07 -0.06 -0.04 1.46 1.46 2fapA1 LYS 17 HD2 0.03 -0.00 -0.04 -0.04 1.69 1.64 2fapA1 LYS 17 HD3 0.01 -0.03 0.00 -0.04 1.68 1.63 2fapA1 LYS 17 HE2 0.06 0.04 -0.08 -0.04 2.99 2.97 2fapA1 LYS 17 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 2fapA1 ARG 18 H 0.01 0.14 0.08 -0.55 8.46 8.14 2fapA1 ARG 18 HA 0.01 0.02 0.38 -0.75 4.34 3.99 2fapA1 ARG 18 HB2 0.01 -0.01 0.12 -0.04 1.90 1.99 2fapA1 ARG 18 HB3 0.01 -0.01 0.11 -0.04 1.80 1.87 2fapA1 ARG 18 HG2 0.01 0.08 -0.05 -0.04 1.67 1.68 2fapA1 ARG 18 HG3 0.02 -0.07 0.07 -0.04 1.67 1.65 2fapA1 ARG 18 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 2fapA1 ARG 18 HD3 0.01 0.07 0.04 -0.04 3.22 3.30 2fapA1 GLY 19 H -0.00 0.53 0.23 -0.55 8.43 8.64 2fapA1 GLY 19 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.78 2fapA1 GLY 19 HA3 -0.01 0.12 0.55 -0.51 4.01 4.16 2fapA1 GLN 20 H -0.03 0.49 -0.41 -0.55 8.47 7.98 2fapA1 GLN 20 HA -0.04 0.13 0.71 -0.75 4.36 4.41 2fapA1 GLN 20 HB2 -0.04 0.19 0.15 -0.04 2.15 2.41 2fapA1 GLN 20 HB3 -0.06 -0.02 -0.05 -0.04 2.02 1.86 2fapA1 GLN 20 HG2 -0.02 0.05 0.01 -0.04 2.40 2.40 2fapA1 GLN 20 HG3 -0.01 -0.04 0.02 -0.04 2.39 2.31 2fapA1 GLN 20 HE21 -0.02 -0.05 -0.09 -0.04 6.97 6.76 2fapA1 GLN 20 HE22 -0.03 0.31 -0.06 -0.04 7.69 7.87 2fapA1 THR 21 H -0.08 0.32 0.18 -0.55 8.28 8.16 2fapA1 THR 21 HA -0.20 0.17 0.86 -0.75 4.39 4.47 2fapA1 THR 21 HB -0.08 -0.18 0.14 -0.04 4.32 4.16 2fapA1 THR 21 HG23 -0.13 0.01 -0.27 -0.04 1.22 0.79 2fapA1 CYS 22 H -0.50 0.59 0.34 -0.55 8.50 8.39 2fapA1 CYS 22 HA -0.14 0.16 0.86 -0.75 4.58 4.71 2fapA1 CYS 22 HB2 -0.88 -0.04 0.11 -0.04 2.97 2.13 2fapA1 CYS 22 HB3 -0.10 0.03 -0.06 -0.04 2.97 2.80 2fapA1 VAL 23 H -0.04 0.67 0.34 -0.55 8.24 8.65 2fapA1 VAL 23 HA 0.03 0.32 1.03 -0.75 4.13 4.76 2fapA1 VAL 23 HB -0.01 -0.14 0.19 -0.04 2.12 2.11 2fapA1 VAL 23 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.76 2fapA1 VAL 23 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.73 2fapA1 VAL 24 H 0.24 0.75 0.33 -0.55 8.24 9.01 2fapA1 VAL 24 HA 0.13 0.21 1.22 -0.75 4.13 4.94 2fapA1 VAL 24 HB 0.24 0.05 -0.07 -0.04 2.12 2.29 2fapA1 VAL 24 HG13 0.26 -0.01 -0.36 -0.04 0.97 0.81 2fapA1 VAL 24 HG23 0.77 -0.00 -0.19 -0.04 0.95 1.48 2fapA1 HIS 25 H 0.21 0.52 0.35 -0.55 8.41 8.95 2fapA1 HIS 25 HA 0.15 0.11 0.70 -0.75 4.63 4.83 2fapA1 HIS 25 HB2 0.07 0.04 0.17 -0.04 3.26 3.50 2fapA1 HIS 25 HB3 0.05 -0.00 0.01 -0.04 3.20 3.21 2fapA1 HIS 25 HD2 0.03 0.02 -0.06 -0.04 6.97 6.91 2fapA1 HIS 25 HE1 0.02 0.13 -0.55 -0.04 7.75 7.30 2fapA1 TYR 26 H 0.09 0.11 0.16 -0.55 8.29 8.10 2fapA1 TYR 26 HA 0.17 0.52 0.91 -0.75 4.56 5.40 2fapA1 TYR 26 HB2 0.46 0.06 -0.03 -0.04 3.06 3.50 2fapA1 TYR 26 HB3 0.42 -0.00 -0.14 -0.04 2.98 3.22 2fapA1 TYR 26 HD2 0.36 0.03 -0.25 -0.04 7.15 7.25 2fapA1 TYR 26 HE2 -0.06 0.04 -0.14 -0.04 6.85 6.65 2fapA1 THR 27 H 0.21 0.71 0.31 -0.55 8.28 8.96 2fapA1 THR 27 HA -0.04 0.12 0.83 -0.75 4.39 4.55 2fapA1 THR 27 HB -0.01 -0.01 0.25 -0.04 4.32 4.51 2fapA1 THR 27 HG23 -0.10 0.01 -0.02 -0.04 1.22 1.08 2fapA1 GLY 28 H -0.07 0.79 0.37 -0.55 8.43 8.97 2fapA1 GLY 28 HA2 -0.60 0.25 1.16 -0.51 4.01 4.31 2fapA1 GLY 28 HA3 -0.95 -0.03 0.39 -0.51 4.01 2.92 2fapA1 MET 29 H -0.56 0.71 0.37 -0.55 8.47 8.45 2fapA1 MET 29 HA -0.39 0.09 0.80 -0.75 4.52 4.26 2fapA1 MET 29 HB2 -0.08 -0.01 -0.33 -0.04 2.15 1.68 2fapA1 MET 29 HB3 -0.19 -0.03 -0.38 -0.04 2.03 1.40 2fapA1 MET 29 HG2 -0.19 0.12 -0.03 -0.04 2.63 2.49 2fapA1 MET 29 HG3 -0.08 0.01 -0.12 -0.04 2.56 2.33 2fapA1 MET 29 HE3 -0.05 0.00 -0.13 -0.04 2.10 1.88 2fapA1 LEU 30 H 0.13 0.55 0.24 -0.55 8.37 8.74 2fapA1 LEU 30 HA 0.13 0.18 0.77 -0.75 4.35 4.67 2fapA1 LEU 30 HB2 0.06 -0.12 0.12 -0.04 1.64 1.66 2fapA1 LEU 30 HB3 0.07 -0.01 0.19 -0.04 1.64 1.85 2fapA1 LEU 30 HG 0.24 0.09 0.11 -0.04 1.64 2.03 2fapA1 LEU 30 HD13 0.05 0.02 0.04 -0.04 0.93 1.00 2fapA1 LEU 30 HD23 0.06 0.02 0.04 -0.04 0.89 0.96 2fapA1 GLU 31 H 0.05 0.27 0.21 -0.55 8.60 8.58 2fapA1 GLU 31 HA 0.02 0.09 0.13 -0.75 4.29 3.78 2fapA1 GLU 31 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 2fapA1 GLU 31 HB3 0.04 0.13 0.11 -0.04 1.99 2.23 2fapA1 GLU 31 HG2 0.03 -0.08 0.07 -0.04 2.34 2.33 2fapA1 GLU 31 HG3 0.02 0.03 -0.22 -0.04 2.34 2.13 2fapA1 ASP 32 H 0.02 -0.01 -0.48 -0.55 8.40 7.39 2fapA1 ASP 32 HA 0.01 0.20 0.67 -0.75 4.63 4.75 2fapA1 ASP 32 HB2 0.01 0.05 0.13 -0.04 2.71 2.86 2fapA1 ASP 32 HB3 0.01 -0.00 0.03 -0.04 2.70 2.70 2fapA1 GLY 33 H 0.00 0.68 -0.31 -0.55 8.43 8.25 2fapA1 GLY 33 HA2 -0.03 0.03 0.20 -0.51 4.01 3.70 2fapA1 GLY 33 HA3 -0.01 0.13 0.43 -0.51 4.01 4.05 2fapA1 LYS 34 H 0.01 -0.01 -0.32 -0.55 8.42 7.55 2fapA1 LYS 34 HA -0.00 0.10 0.65 -0.75 4.32 4.32 2fapA1 LYS 34 HB2 0.04 -0.14 0.12 -0.04 1.87 1.85 2fapA1 LYS 34 HB3 0.05 0.10 -0.04 -0.04 1.79 1.86 2fapA1 LYS 34 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 2fapA1 LYS 34 HG3 0.01 0.01 -0.04 -0.04 1.46 1.40 2fapA1 LYS 34 HD2 0.03 0.05 -0.00 -0.04 1.69 1.72 2fapA1 LYS 34 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 2fapA1 LYS 34 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.95 2fapA1 LYS 34 HE3 0.04 -0.07 0.01 -0.04 2.99 2.92 2fapA1 LYS 35 H -0.03 0.16 0.22 -0.55 8.42 8.22 2fapA1 LYS 35 HA -0.20 0.15 0.69 -0.75 4.32 4.21 2fapA1 LYS 35 HB2 -0.09 0.04 0.09 -0.04 1.87 1.86 2fapA1 LYS 35 HB3 -0.05 -0.02 0.15 -0.04 1.79 1.84 2fapA1 LYS 35 HG2 -0.08 -0.03 -0.33 -0.04 1.46 0.99 2fapA1 LYS 35 HG3 -0.18 0.10 0.03 -0.04 1.46 1.37 2fapA1 LYS 35 HD2 -0.08 -0.09 -0.11 -0.04 1.69 1.37 2fapA1 LYS 35 HD3 -0.08 0.02 -0.02 -0.04 1.68 1.56 2fapA1 LYS 35 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 2fapA1 LYS 35 HE3 -0.04 -0.00 -0.09 -0.04 2.99 2.82 2fapA1 PHE 36 H -0.58 0.46 0.36 -0.55 8.34 8.02 2fapA1 PHE 36 HA -0.01 0.24 0.99 -0.75 4.62 5.09 2fapA1 PHE 36 HB2 -0.02 0.01 0.06 -0.04 3.15 3.16 2fapA1 PHE 36 HB3 -0.03 0.04 -0.03 -0.04 3.06 3.01 2fapA1 PHE 36 HD2 -0.02 0.01 -0.25 -0.04 7.28 6.98 2fapA1 PHE 36 HE2 -0.03 0.01 -0.26 -0.04 7.38 7.05 2fapA1 PHE 36 HZ -0.51 -0.03 -0.13 -0.04 7.32 6.61 2fapA1 ASP 37 H -0.34 0.32 0.26 -0.55 8.40 8.09 2fapA1 ASP 37 HA 0.07 0.14 0.61 -0.75 4.63 4.69 2fapA1 ASP 37 HB2 0.40 0.14 -0.31 -0.04 2.71 2.91 2fapA1 ASP 37 HB3 0.38 -0.11 -0.04 -0.04 2.70 2.89 2fapA1 SER 38 H -0.05 0.31 0.15 -0.55 8.46 8.32 2fapA1 SER 38 HA -0.32 0.22 0.80 -0.75 4.49 4.44 2fapA1 SER 38 HB2 -0.11 0.09 0.10 -0.04 3.95 3.99 2fapA1 SER 38 HB3 -0.09 0.02 0.12 -0.04 3.93 3.94 2fapA1 SER 39 H -0.76 0.57 0.33 -0.55 8.46 8.05 2fapA1 SER 39 HA -0.09 0.14 0.52 -0.75 4.49 4.30 2fapA1 SER 39 HB2 0.16 0.38 0.17 -0.04 3.95 4.62 2fapA1 SER 39 HB3 -0.27 -0.02 0.16 -0.04 3.93 3.76 2fapA1 ARG 40 H -0.18 0.14 -0.15 -0.55 8.46 7.73 2fapA1 ARG 40 HA -0.26 0.14 0.49 -0.75 4.34 3.95 2fapA1 ARG 40 HB2 -0.17 -0.01 0.04 -0.04 1.90 1.72 2fapA1 ARG 40 HB3 -0.22 0.07 0.03 -0.04 1.80 1.64 2fapA1 ARG 40 HG2 -0.99 0.02 -0.05 -0.04 1.67 0.61 2fapA1 ARG 40 HG3 -0.26 -0.04 -0.06 -0.04 1.67 1.27 2fapA1 ARG 40 HD2 -0.15 0.02 -0.06 -0.04 3.22 2.99 2fapA1 ARG 40 HD3 -0.24 0.04 -0.04 -0.04 3.22 2.94 2fapA1 ASP 41 H -0.09 0.09 -0.21 -0.55 8.40 7.64 2fapA1 ASP 41 HA -0.04 0.08 0.42 -0.75 4.63 4.33 2fapA1 ASP 41 HB2 -0.04 0.17 0.12 -0.04 2.71 2.91 2fapA1 ASP 41 HB3 -0.02 0.03 0.05 -0.04 2.70 2.72 2fapA1 ARG 42 H -0.01 0.15 -0.63 -0.55 8.46 7.42 2fapA1 ARG 42 HA 0.02 0.18 0.85 -0.75 4.34 4.63 2fapA1 ARG 42 HB2 0.05 0.11 0.10 -0.04 1.90 2.12 2fapA1 ARG 42 HB3 0.04 -0.02 0.14 -0.04 1.80 1.93 2fapA1 ARG 42 HG2 0.02 0.03 -0.04 -0.04 1.67 1.64 2fapA1 ARG 42 HG3 0.01 0.01 -0.03 -0.04 1.67 1.62 2fapA1 ARG 42 HD2 0.05 0.01 0.03 -0.04 3.22 3.26 2fapA1 ARG 42 HD3 0.04 -0.03 -0.00 -0.04 3.22 3.19 2fapA1 ASN 43 H 0.03 0.24 -0.22 -0.55 8.53 8.03 2fapA1 ASN 43 HA 0.08 -0.02 0.32 -0.75 4.76 4.39 2fapA1 ASN 43 HB2 0.04 0.18 -0.13 -0.04 2.88 2.92 2fapA1 ASN 43 HB3 0.05 -0.07 0.15 -0.04 2.79 2.87 2fapA1 ASN 43 HD21 0.01 -0.01 -0.10 -0.04 7.03 6.88 2fapA1 ASN 43 HD22 0.02 0.04 -0.22 -0.04 7.74 7.54 2fapA1 LYS 44 H 0.11 0.14 -0.55 -0.55 8.42 7.56 2fapA1 LYS 44 HA 0.06 0.22 1.05 -0.75 4.32 4.89 2fapA1 LYS 44 HB2 0.05 0.01 0.09 -0.04 1.87 1.97 2fapA1 LYS 44 HB3 0.05 0.02 -0.05 -0.04 1.79 1.77 2fapA1 LYS 44 HG2 0.06 0.09 0.02 -0.04 1.46 1.60 2fapA1 LYS 44 HG3 0.09 -0.04 0.04 -0.04 1.46 1.51 2fapA1 LYS 44 HD2 0.07 -0.00 -0.01 -0.04 1.69 1.70 2fapA1 LYS 44 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 2fapA1 LYS 44 HE2 0.06 -0.04 0.02 -0.04 2.99 3.00 2fapA1 LYS 44 HE3 0.05 -0.04 0.01 -0.04 2.99 2.97 2fapA1 PRO 45 HA -0.21 0.04 0.57 -0.51 4.44 4.34 2fapA1 PRO 45 HB2 -0.05 -0.02 -0.13 -0.04 2.28 2.03 2fapA1 PRO 45 HB3 -0.20 0.03 -0.05 -0.04 2.02 1.76 2fapA1 PRO 45 HG2 -0.09 0.02 -0.00 -0.04 2.03 1.91 2fapA1 PRO 45 HG3 -0.32 0.03 -0.03 -0.04 2.03 1.67 2fapA1 PRO 45 HD2 -0.02 0.08 0.17 -0.04 3.68 3.86 2fapA1 PRO 45 HD3 -0.02 0.25 0.23 -0.04 3.65 4.07 2fapA1 PHE 46 H 0.29 0.65 0.37 -0.55 8.34 9.10 2fapA1 PHE 46 HA 0.14 0.16 0.82 -0.75 4.62 4.99 2fapA1 PHE 46 HB2 0.43 -0.01 0.03 -0.04 3.15 3.56 2fapA1 PHE 46 HB3 0.46 -0.07 0.10 -0.04 3.06 3.51 2fapA1 PHE 46 HD2 0.29 -0.02 -0.11 -0.04 7.28 7.40 2fapA1 PHE 46 HE2 -0.24 -0.04 -0.11 -0.04 7.38 6.95 2fapA1 PHE 46 HZ -0.23 -0.01 -0.08 -0.04 7.32 6.96 2fapA1 LYS 47 H -0.43 0.21 0.18 -0.55 8.42 7.83 2fapA1 LYS 47 HA -0.11 0.45 1.02 -0.75 4.32 4.93 2fapA1 LYS 47 HB2 -0.17 -0.02 0.03 -0.04 1.87 1.67 2fapA1 LYS 47 HB3 -0.13 -0.03 -0.04 -0.04 1.79 1.55 2fapA1 LYS 47 HG2 -0.05 0.03 -0.25 -0.04 1.46 1.14 2fapA1 LYS 47 HG3 -0.07 0.05 -0.18 -0.04 1.46 1.21 2fapA1 LYS 47 HD2 -0.06 -0.01 -0.08 -0.04 1.69 1.49 2fapA1 LYS 47 HD3 -0.06 -0.02 -0.13 -0.04 1.68 1.43 2fapA1 LYS 47 HE2 -0.03 0.03 -0.08 -0.04 2.99 2.87 2fapA1 LYS 47 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.82 2fapA1 PHE 48 H -0.25 0.54 0.23 -0.55 8.34 8.30 2fapA1 PHE 48 HA -0.17 0.09 0.30 -0.75 4.62 4.08 2fapA1 PHE 48 HB2 -0.01 -0.04 0.03 -0.04 3.15 3.09 2fapA1 PHE 48 HB3 -0.20 0.12 -0.11 -0.04 3.06 2.82 2fapA1 PHE 48 HD2 0.18 0.03 -0.33 -0.04 7.28 7.12 2fapA1 PHE 48 HE2 0.32 -0.02 -0.20 -0.04 7.38 7.44 2fapA1 PHE 48 HZ 0.24 0.04 -0.17 -0.04 7.32 7.40 2fapA1 MET 49 H 0.04 0.16 0.08 -0.55 8.47 8.21 2fapA1 MET 49 HA -0.17 0.23 0.85 -0.75 4.52 4.67 2fapA1 MET 49 HB2 -0.03 -0.02 0.02 -0.04 2.15 2.07 2fapA1 MET 49 HB3 0.01 -0.05 0.04 -0.04 2.03 1.98 2fapA1 MET 49 HG2 -0.03 -0.00 -0.22 -0.04 2.63 2.33 2fapA1 MET 49 HG3 -0.05 0.05 -0.32 -0.04 2.56 2.20 2fapA1 MET 49 HE3 -0.02 -0.02 -0.03 -0.04 2.10 1.99 2fapA1 LEU 50 H -0.14 0.73 0.26 -0.55 8.37 8.66 2fapA1 LEU 50 HA 0.16 -0.05 0.29 -0.75 4.35 3.99 2fapA1 LEU 50 HB2 -0.09 0.05 0.04 -0.04 1.64 1.60 2fapA1 LEU 50 HB3 -0.02 0.06 0.05 -0.04 1.64 1.69 2fapA1 LEU 50 HG 0.09 -0.09 -0.07 -0.04 1.64 1.54 2fapA1 LEU 50 HD13 0.18 0.03 -0.07 -0.04 0.93 1.03 2fapA1 LEU 50 HD23 0.04 -0.01 -0.39 -0.04 0.89 0.50 2fapA1 GLY 51 H 0.14 0.10 0.19 -0.55 8.43 8.32 2fapA1 GLY 51 HA2 0.06 0.02 0.35 -0.51 4.01 3.92 2fapA1 GLY 51 HA3 0.04 0.10 0.43 -0.51 4.01 4.07 2fapA1 LYS 52 H 0.09 0.05 -0.04 -0.55 8.42 7.96 2fapA1 LYS 52 HA 0.03 0.28 0.89 -0.75 4.32 4.76 2fapA1 LYS 52 HB2 0.05 0.15 -0.09 -0.04 1.87 1.94 2fapA1 LYS 52 HB3 0.04 -0.03 0.04 -0.04 1.79 1.80 2fapA1 LYS 52 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.38 2fapA1 LYS 52 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 2fapA1 LYS 52 HD2 0.02 0.12 -0.48 -0.04 1.69 1.31 2fapA1 LYS 52 HD3 0.01 -0.01 -0.23 -0.04 1.68 1.42 2fapA1 LYS 52 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 2fapA1 LYS 52 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2fapA1 GLN 53 H 0.05 -0.00 -0.01 -0.55 8.47 7.96 2fapA1 GLN 53 HA 0.01 0.04 0.28 -0.75 4.36 3.94 2fapA1 GLN 53 HB2 0.01 0.09 -0.38 -0.04 2.15 1.82 2fapA1 GLN 53 HB3 0.00 0.05 0.22 -0.04 2.02 2.25 2fapA1 GLN 53 HG2 -0.01 0.02 -0.01 -0.04 2.40 2.36 2fapA1 GLN 53 HG3 -0.02 0.01 0.04 -0.04 2.39 2.38 2fapA1 GLN 53 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.88 2fapA1 GLN 53 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.62 2fapA1 GLU 54 H 0.07 -0.04 -0.29 -0.55 8.60 7.80 2fapA1 GLU 54 HA 0.02 0.17 0.47 -0.75 4.29 4.19 2fapA1 GLU 54 HB2 0.16 -0.06 0.06 -0.04 2.09 2.20 2fapA1 GLU 54 HB3 0.08 0.02 -0.03 -0.04 1.99 2.02 2fapA1 GLU 54 HG2 0.04 0.06 0.03 -0.04 2.34 2.42 2fapA1 GLU 54 HG3 0.05 0.05 -0.04 -0.04 2.34 2.36 2fapA1 VAL 55 H -0.01 -0.03 -0.16 -0.55 8.24 7.49 2fapA1 VAL 55 HA -0.22 0.27 0.83 -0.75 4.13 4.25 2fapA1 VAL 55 HB -0.62 -0.03 0.04 -0.04 2.12 1.47 2fapA1 VAL 55 HG13 -0.47 0.01 -0.22 -0.04 0.97 0.25 2fapA1 VAL 55 HG23 -0.24 -0.01 -0.17 -0.04 0.95 0.49 2fapA1 ILE 56 H -0.34 0.12 0.08 -0.55 8.25 7.57 2fapA1 ILE 56 HA -0.15 0.16 0.48 -0.75 4.18 3.92 2fapA1 ILE 56 HB -0.20 0.17 0.14 -0.04 1.89 1.95 2fapA1 ILE 56 HG12 -0.47 -0.02 0.09 -0.04 1.49 1.04 2fapA1 ILE 56 HG13 -0.04 -0.32 -0.05 -0.04 1.21 0.76 2fapA1 ILE 56 HG23 -0.59 0.03 0.02 -0.04 0.93 0.35 2fapA1 ILE 56 HD13 -0.12 0.03 -0.03 -0.04 0.88 0.72 2fapA1 ARG 57 H -0.10 0.25 0.14 -0.55 8.46 8.20 2fapA1 ARG 57 HA -0.03 0.01 0.24 -0.75 4.34 3.80 2fapA1 ARG 57 HB2 -0.17 0.06 0.16 -0.04 1.90 1.91 2fapA1 ARG 57 HB3 -0.23 0.03 0.14 -0.04 1.80 1.70 2fapA1 ARG 57 HG2 -0.29 -0.03 -0.11 -0.04 1.67 1.20 2fapA1 ARG 57 HG3 -0.15 -0.03 0.05 -0.04 1.67 1.50 2fapA1 ARG 57 HD2 -0.29 0.03 0.02 -0.04 3.22 2.93 2fapA1 ARG 57 HD3 -0.85 0.04 -0.02 -0.04 3.22 2.35 2fapA1 GLY 58 H 0.10 0.67 -0.00 -0.55 8.43 8.65 2fapA1 GLY 58 HA2 0.28 0.03 0.34 -0.51 4.01 4.14 2fapA1 GLY 58 HA3 0.20 0.10 0.28 -0.51 4.01 4.08 2fapA1 TRP 59 H 0.25 0.27 -0.26 -0.55 7.97 7.68 2fapA1 TRP 59 HA -0.12 0.04 0.47 -0.75 4.62 4.26 2fapA1 TRP 59 HB2 -0.29 0.15 0.04 -0.04 3.23 3.09 2fapA1 TRP 59 HB3 -0.37 -0.01 -0.14 -0.04 3.23 2.66 2fapA1 TRP 59 HD1 -0.46 -0.03 -0.11 -0.04 7.22 6.58 2fapA1 TRP 59 HE1 -3.03 0.01 -0.10 -0.04 10.20 7.04 2fapA1 TRP 59 HE3 -0.81 -0.01 -0.15 -0.04 7.59 6.58 2fapA1 TRP 59 HZ2 -0.79 -0.02 -0.13 -0.04 7.44 6.45 2fapA1 TRP 59 HZ3 0.12 0.04 -0.17 -0.04 7.13 7.07 2fapA1 TRP 59 HH2 -0.23 -0.03 -0.16 -0.04 7.19 6.73 2fapA1 GLU 60 H 0.13 0.42 -0.19 -0.55 8.60 8.41 2fapA1 GLU 60 HA 0.23 -0.04 0.27 -0.75 4.29 3.99 2fapA1 GLU 60 HB2 0.07 0.07 0.00 -0.04 2.09 2.19 2fapA1 GLU 60 HB3 0.06 0.11 0.07 -0.04 1.99 2.18 2fapA1 GLU 60 HG2 0.06 0.06 0.02 -0.04 2.34 2.45 2fapA1 GLU 60 HG3 0.13 -0.01 0.09 -0.04 2.34 2.51 2fapA1 GLU 61 H 0.10 0.62 -0.10 -0.55 8.60 8.67 2fapA1 GLU 61 HA 0.07 0.09 0.47 -0.75 4.29 4.16 2fapA1 GLU 61 HB2 0.15 0.03 0.02 -0.04 2.09 2.24 2fapA1 GLU 61 HB3 0.10 0.01 0.00 -0.04 1.99 2.05 2fapA1 GLU 61 HG2 0.05 -0.03 -0.06 -0.04 2.34 2.26 2fapA1 GLU 61 HG3 0.06 0.12 0.02 -0.04 2.34 2.49 2fapA1 GLY 62 H 0.05 0.46 -0.17 -0.55 8.43 8.23 2fapA1 GLY 62 HA2 0.01 0.05 0.39 -0.51 4.01 3.95 2fapA1 GLY 62 HA3 -0.05 0.06 0.29 -0.51 4.01 3.80 2fapA1 VAL 63 H -0.00 0.64 -0.07 -0.55 8.24 8.26 2fapA1 VAL 63 HA -0.03 0.03 0.26 -0.75 4.13 3.63 2fapA1 VAL 63 HB 0.24 0.08 -0.00 -0.04 2.12 2.39 2fapA1 VAL 63 HG13 0.15 -0.01 -0.12 -0.04 0.97 0.94 2fapA1 VAL 63 HG23 -0.20 -0.01 -0.03 -0.04 0.95 0.68 2fapA1 ALA 64 H 0.09 0.25 -0.42 -0.55 8.40 7.78 2fapA1 ALA 64 HA 0.10 0.01 0.32 -0.75 4.34 4.01 2fapA1 ALA 64 HB3 0.06 0.04 0.09 -0.04 1.41 1.56 2fapA1 GLN 65 H 0.07 0.30 -0.51 -0.55 8.47 7.78 2fapA1 GLN 65 HA 0.09 0.17 0.74 -0.75 4.36 4.60 2fapA1 GLN 65 HB2 0.04 -0.07 0.16 -0.04 2.15 2.23 2fapA1 GLN 65 HB3 0.01 -0.04 0.02 -0.04 2.02 1.96 2fapA1 GLN 65 HG2 0.04 0.24 0.09 -0.04 2.40 2.73 2fapA1 GLN 65 HG3 0.04 -0.07 -0.04 -0.04 2.39 2.28 2fapA1 GLN 65 HE21 0.02 -0.12 -0.03 -0.04 6.97 6.81 2fapA1 GLN 65 HE22 0.03 0.48 0.08 -0.04 7.69 8.24 2fapA1 MET 66 H 0.14 0.49 -0.35 -0.55 8.47 8.20 2fapA1 MET 66 HA 0.10 0.06 0.76 -0.75 4.52 4.69 2fapA1 MET 66 HB2 0.02 0.12 0.06 -0.04 2.15 2.31 2fapA1 MET 66 HB3 -0.01 -0.02 0.02 -0.04 2.03 1.97 2fapA1 MET 66 HG2 0.00 -0.05 -0.13 -0.04 2.63 2.41 2fapA1 MET 66 HG3 0.01 0.18 -0.12 -0.04 2.56 2.59 2fapA1 MET 66 HE3 -0.03 -0.00 -0.08 -0.04 2.10 1.94 2fapA1 SER 67 H -0.14 0.06 0.14 -0.55 8.46 7.97 2fapA1 SER 67 HA -0.52 0.43 0.92 -0.75 4.49 4.57 2fapA1 SER 67 HB2 -0.66 -0.09 -0.10 -0.04 3.95 3.05 2fapA1 SER 67 HB3 -1.54 0.13 -0.29 -0.04 3.93 2.19 2fapA1 VAL 68 H -0.22 0.48 0.24 -0.55 8.24 8.20 2fapA1 VAL 68 HA -0.07 0.12 0.28 -0.75 4.13 3.69 2fapA1 VAL 68 HB -0.09 -0.11 0.19 -0.04 2.12 2.06 2fapA1 VAL 68 HG13 -0.04 0.03 -0.11 -0.04 0.97 0.81 2fapA1 VAL 68 HG23 -0.07 0.04 -0.02 -0.04 0.95 0.85 2fapA1 GLY 69 H -0.03 0.77 0.29 -0.55 8.43 8.91 2fapA1 GLY 69 HA2 -0.02 0.02 0.39 -0.51 4.01 3.89 2fapA1 GLY 69 HA3 -0.03 0.08 0.78 -0.51 4.01 4.33 2fapA1 GLN 70 H -0.05 0.39 -0.14 -0.55 8.47 8.12 2fapA1 GLN 70 HA -0.02 0.28 0.09 -0.75 4.36 3.95 2fapA1 GLN 70 HB2 -0.06 -0.18 0.15 -0.04 2.15 2.03 2fapA1 GLN 70 HB3 -0.04 0.02 0.18 -0.04 2.02 2.13 2fapA1 GLN 70 HG2 -0.01 -0.02 -0.40 -0.04 2.40 1.93 2fapA1 GLN 70 HG3 -0.01 0.08 0.05 -0.04 2.39 2.46 2fapA1 GLN 70 HE21 0.03 0.09 -0.07 -0.04 6.97 6.98 2fapA1 GLN 70 HE22 0.01 -0.03 -0.14 -0.04 7.69 7.48 2fapA1 ARG 71 H -0.01 0.58 0.35 -0.55 8.46 8.83 2fapA1 ARG 71 HA 0.00 0.21 1.12 -0.75 4.34 4.91 2fapA1 ARG 71 HB2 0.01 0.06 0.07 -0.04 1.90 1.99 2fapA1 ARG 71 HB3 0.00 -0.11 0.24 -0.04 1.80 1.89 2fapA1 ARG 71 HG2 0.01 -0.04 -0.17 -0.04 1.67 1.43 2fapA1 ARG 71 HG3 0.02 0.04 -0.16 -0.04 1.67 1.52 2fapA1 ARG 71 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 2fapA1 ARG 71 HD3 0.01 0.02 -0.05 -0.04 3.22 3.15 2fapA1 ALA 72 H -0.02 0.71 0.33 -0.55 8.40 8.88 2fapA1 ALA 72 HA -0.01 0.09 1.00 -0.75 4.34 4.67 2fapA1 ALA 72 HB3 -0.03 -0.01 -0.15 -0.04 1.41 1.18 2fapA1 LYS 73 H -0.01 0.68 0.28 -0.55 8.42 8.82 2fapA1 LYS 73 HA 0.01 0.23 1.05 -0.75 4.32 4.86 2fapA1 LYS 73 HB2 0.00 0.01 0.03 -0.04 1.87 1.87 2fapA1 LYS 73 HB3 0.00 -0.06 0.22 -0.04 1.79 1.92 2fapA1 LYS 73 HG2 0.02 0.00 -0.24 -0.04 1.46 1.20 2fapA1 LYS 73 HG3 0.01 0.00 -0.06 -0.04 1.46 1.37 2fapA1 LYS 73 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 2fapA1 LYS 73 HD3 0.01 -0.04 -0.07 -0.04 1.68 1.54 2fapA1 LYS 73 HE2 0.01 -0.01 -0.11 -0.04 2.99 2.83 2fapA1 LYS 73 HE3 0.00 0.00 -0.09 -0.04 2.99 2.86 2fapA1 LEU 74 H 0.03 0.75 0.31 -0.55 8.37 8.91 2fapA1 LEU 74 HA -0.00 0.36 1.04 -0.75 4.35 4.99 2fapA1 LEU 74 HB2 -0.02 -0.01 0.21 -0.04 1.64 1.78 2fapA1 LEU 74 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.55 2fapA1 LEU 74 HG -0.10 0.05 -0.08 -0.04 1.64 1.47 2fapA1 LEU 74 HD13 -0.11 0.04 -0.32 -0.04 0.93 0.50 2fapA1 LEU 74 HD23 -0.53 -0.02 -0.12 -0.04 0.89 0.17 2fapA1 THR 75 H 0.02 0.59 0.24 -0.55 8.28 8.59 2fapA1 THR 75 HA 0.06 0.25 1.02 -0.75 4.39 4.97 2fapA1 THR 75 HB 0.01 -0.06 0.20 -0.04 4.32 4.43 2fapA1 THR 75 HG23 0.02 -0.00 -0.16 -0.04 1.22 1.03 2fapA1 ILE 76 H 0.11 0.85 0.25 -0.55 8.25 8.92 2fapA1 ILE 76 HA 0.03 0.19 1.06 -0.75 4.18 4.70 2fapA1 ILE 76 HB 0.23 -0.05 0.06 -0.04 1.89 2.08 2fapA1 ILE 76 HG12 0.12 0.03 -0.16 -0.04 1.49 1.43 2fapA1 ILE 76 HG13 0.17 -0.03 -0.47 -0.04 1.21 0.84 2fapA1 ILE 76 HG23 0.16 0.05 -0.16 -0.04 0.93 0.93 2fapA1 ILE 76 HD13 0.34 -0.02 -0.19 -0.04 0.88 0.96 2fapA1 SER 77 H -0.06 0.57 0.29 -0.55 8.46 8.71 2fapA1 SER 77 HA 0.02 0.12 0.63 -0.75 4.49 4.51 2fapA1 SER 77 HB2 -0.07 0.10 0.12 -0.04 3.95 4.06 2fapA1 SER 77 HB3 -0.16 0.18 0.21 -0.04 3.93 4.13 2fapA1 PRO 78 HA 0.08 0.08 0.31 -0.51 4.44 4.40 2fapA1 PRO 78 HB2 0.07 -0.05 -0.10 -0.04 2.28 2.15 2fapA1 PRO 78 HB3 0.08 0.05 -0.42 -0.04 2.02 1.69 2fapA1 PRO 78 HG2 0.09 -0.02 0.01 -0.04 2.03 2.07 2fapA1 PRO 78 HG3 0.11 0.27 -0.11 -0.04 2.03 2.26 2fapA1 PRO 78 HD2 0.05 0.09 0.20 -0.04 3.68 3.97 2fapA1 PRO 78 HD3 0.07 0.17 -0.06 -0.04 3.65 3.79 2fapA1 ASP 79 H 0.09 0.15 -0.39 -0.55 8.40 7.71 2fapA1 ASP 79 HA 0.09 0.03 0.37 -0.75 4.63 4.37 2fapA1 ASP 79 HB2 0.15 0.02 0.03 -0.04 2.71 2.87 2fapA1 ASP 79 HB3 0.34 0.06 -0.10 -0.04 2.70 2.95 2fapA1 TYR 80 H 0.25 0.53 -0.21 -0.55 8.29 8.30 2fapA1 TYR 80 HA -0.02 0.15 0.71 -0.75 4.56 4.65 2fapA1 TYR 80 HB2 0.02 0.18 0.11 -0.04 3.06 3.34 2fapA1 TYR 80 HB3 0.01 -0.24 0.16 -0.04 2.98 2.87 2fapA1 TYR 80 HD2 0.01 -0.15 -0.38 -0.04 7.15 6.60 2fapA1 TYR 80 HE2 0.01 0.02 -0.08 -0.04 6.85 6.76 2fapA1 ALA 81 H 0.03 0.31 -0.69 -0.55 8.40 7.51 2fapA1 ALA 81 HA -0.24 0.04 0.95 -0.75 4.34 4.34 2fapA1 ALA 81 HB3 -0.01 0.01 -0.12 -0.04 1.41 1.24 2fapA1 TYR 82 H 0.02 0.15 0.14 -0.55 8.29 8.04 2fapA1 TYR 82 HA 0.02 0.29 1.08 -0.75 4.56 5.19 2fapA1 TYR 82 HB2 -0.00 0.01 -0.01 -0.04 3.06 3.02 2fapA1 TYR 82 HB3 0.03 0.07 0.02 -0.04 2.98 3.06 2fapA1 TYR 82 HD2 0.04 0.05 -0.06 -0.04 7.15 7.14 2fapA1 TYR 82 HE2 -0.07 0.00 -0.08 -0.04 6.85 6.66 2fapA1 GLY 83 H 0.04 0.39 0.16 -0.55 8.43 8.47 2fapA1 GLY 83 HA2 -0.01 0.05 0.18 -0.51 4.01 3.72 2fapA1 GLY 83 HA3 -0.02 0.03 0.16 -0.51 4.01 3.67 2fapA1 ALA 84 H -0.11 0.17 0.18 -0.55 8.40 8.09 2fapA1 ALA 84 HA -1.00 0.03 0.48 -0.75 4.34 3.10 2fapA1 ALA 84 HB3 -0.12 0.02 0.10 -0.04 1.41 1.37 2fapA1 THR 85 H -0.07 0.06 0.00 -0.55 8.28 7.72 2fapA1 THR 85 HA -0.06 0.09 0.61 -0.75 4.39 4.28 2fapA1 THR 85 HB -0.06 0.03 -0.02 -0.04 4.32 4.22 2fapA1 THR 85 HG23 -0.04 -0.03 0.03 -0.04 1.22 1.14 2fapA1 GLY 86 H -0.01 0.31 -0.16 -0.55 8.43 8.02 2fapA1 GLY 86 HA2 0.10 -0.10 0.12 -0.51 4.01 3.62 2fapA1 GLY 86 HA3 -0.02 0.19 0.25 -0.51 4.01 3.92 2fapA1 HIS 87 H -0.08 0.61 0.20 -0.55 8.41 8.59 2fapA1 HIS 87 HA -0.16 0.22 0.54 -0.75 4.63 4.47 2fapA1 HIS 87 HB2 -0.69 -0.07 -0.02 -0.04 3.26 2.45 2fapA1 HIS 87 HB3 -0.35 -0.14 0.12 -0.04 3.20 2.79 2fapA1 HIS 87 HD2 -0.17 0.00 -0.07 -0.04 6.97 6.69 2fapA1 HIS 87 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67 2fapA1 PRO 88 HA -0.07 0.01 0.17 -0.51 4.44 4.04 2fapA1 PRO 88 HB2 -0.08 0.02 0.12 -0.04 2.28 2.30 2fapA1 PRO 88 HB3 -0.07 0.02 0.09 -0.04 2.02 2.02 2fapA1 PRO 88 HG2 -0.14 0.02 0.05 -0.04 2.03 1.92 2fapA1 PRO 88 HG3 -0.12 0.10 0.03 -0.04 2.03 2.00 2fapA1 PRO 88 HD2 -0.37 0.09 0.09 -0.04 3.68 3.45 2fapA1 PRO 88 HD3 -0.33 0.23 -0.01 -0.04 3.65 3.50 2fapA1 GLY 89 H -0.04 0.13 0.09 -0.55 8.43 8.05 2fapA1 GLY 89 HA2 -0.03 -0.02 0.34 -0.51 4.01 3.79 2fapA1 GLY 89 HA3 -0.03 0.13 0.49 -0.51 4.01 4.09 2fapA1 ILE 90 H -0.06 0.55 -0.16 -0.55 8.25 8.03 2fapA1 ILE 90 HA -0.06 0.18 0.96 -0.75 4.18 4.51 2fapA1 ILE 90 HB -0.12 -0.01 0.05 -0.04 1.89 1.77 2fapA1 ILE 90 HG12 -0.04 0.03 -0.11 -0.04 1.49 1.33 2fapA1 ILE 90 HG13 -0.03 0.05 -0.34 -0.04 1.21 0.84 2fapA1 ILE 90 HG23 -0.23 -0.02 -0.15 -0.04 0.93 0.49 2fapA1 ILE 90 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.71 2fapA1 ILE 91 H -0.15 0.41 0.24 -0.55 8.25 8.20 2fapA1 ILE 91 HA -0.17 0.22 0.94 -0.75 4.18 4.42 2fapA1 ILE 91 HB -0.23 -0.15 0.13 -0.04 1.89 1.59 2fapA1 ILE 91 HG12 -0.48 -0.04 -0.14 -0.04 1.49 0.78 2fapA1 ILE 91 HG13 -0.60 -0.02 -0.07 -0.04 1.21 0.47 2fapA1 ILE 91 HG23 -0.03 0.05 -0.08 -0.04 0.93 0.84 2fapA1 ILE 91 HD13 -0.97 0.03 -0.13 -0.04 0.88 -0.23 2fapA1 PRO 92 HA -0.02 0.10 0.41 -0.51 4.44 4.42 2fapA1 PRO 92 HB2 0.02 0.14 -0.00 -0.04 2.28 2.40 2fapA1 PRO 92 HB3 0.00 0.00 0.06 -0.04 2.02 2.05 2fapA1 PRO 92 HG2 0.02 -0.02 -0.01 -0.04 2.03 1.98 2fapA1 PRO 92 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 2fapA1 PRO 92 HD2 -0.05 0.04 0.23 -0.04 3.68 3.86 2fapA1 PRO 92 HD3 -0.03 0.23 0.05 -0.04 3.65 3.85 2fapA1 PRO 93 HA -0.06 0.08 0.27 -0.51 4.44 4.22 2fapA1 PRO 93 HB2 0.17 -0.08 0.04 -0.04 2.28 2.38 2fapA1 PRO 93 HB3 0.00 0.33 0.17 -0.04 2.02 2.49 2fapA1 PRO 93 HG2 0.04 -0.03 0.09 -0.04 2.03 2.08 2fapA1 PRO 93 HG3 -0.01 0.18 0.05 -0.04 2.03 2.21 2fapA1 PRO 93 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 2fapA1 PRO 93 HD3 -0.01 0.11 0.14 -0.04 3.65 3.85 2fapA1 HIS 94 H -0.23 0.52 0.21 -0.55 8.41 8.37 2fapA1 HIS 94 HA 0.04 -0.06 0.19 -0.75 4.63 4.04 2fapA1 HIS 94 HB2 0.02 0.17 -0.10 -0.04 3.26 3.32 2fapA1 HIS 94 HB3 0.02 -0.06 0.14 -0.04 3.20 3.26 2fapA1 HIS 94 HD2 0.01 0.05 -0.19 -0.04 6.97 6.80 2fapA1 HIS 94 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.70 2fapA1 ALA 95 H 0.06 0.19 -0.28 -0.55 8.40 7.83 2fapA1 ALA 95 HA 0.08 0.07 0.36 -0.75 4.34 4.09 2fapA1 ALA 95 HB3 0.06 0.01 -0.07 -0.04 1.41 1.36 2fapA1 THR 96 H 0.06 0.14 0.25 -0.55 8.28 8.18 2fapA1 THR 96 HA 0.07 0.20 0.89 -0.75 4.39 4.79 2fapA1 THR 96 HB 0.05 -0.09 0.18 -0.04 4.32 4.41 2fapA1 THR 96 HG23 0.04 0.03 -0.16 -0.04 1.22 1.09 2fapA1 LEU 97 H 0.12 0.52 0.25 -0.55 8.37 8.71 2fapA1 LEU 97 HA 0.10 0.20 0.99 -0.75 4.35 4.89 2fapA1 LEU 97 HB2 0.30 -0.07 -0.02 -0.04 1.64 1.81 2fapA1 LEU 97 HB3 0.09 0.01 -0.06 -0.04 1.64 1.64 2fapA1 LEU 97 HG 0.18 0.05 -0.18 -0.04 1.64 1.65 2fapA1 LEU 97 HD13 0.40 -0.02 -0.11 -0.04 0.93 1.16 2fapA1 LEU 97 HD23 0.12 0.02 -0.20 -0.04 0.89 0.79 2fapA1 VAL 98 H -0.05 0.71 0.26 -0.55 8.24 8.61 2fapA1 VAL 98 HA 0.08 0.39 1.17 -0.75 4.13 5.01 2fapA1 VAL 98 HB -0.03 0.03 0.00 -0.04 2.12 2.07 2fapA1 VAL 98 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 2fapA1 VAL 98 HG23 0.02 -0.02 -0.25 -0.04 0.95 0.67 2fapA1 PHE 99 H 0.24 0.66 0.32 -0.55 8.34 9.01 2fapA1 PHE 99 HA 0.07 0.28 1.17 -0.75 4.62 5.39 2fapA1 PHE 99 HB2 -0.01 -0.02 0.13 -0.04 3.15 3.21 2fapA1 PHE 99 HB3 0.06 -0.00 -0.07 -0.04 3.06 3.01 2fapA1 PHE 99 HD2 0.33 0.03 -0.19 -0.04 7.28 7.41 2fapA1 PHE 99 HE2 0.22 -0.01 -0.11 -0.04 7.38 7.44 2fapA1 PHE 99 HZ 0.27 0.02 -0.10 -0.04 7.32 7.48 2fapA1 ASP 100 H 0.11 0.65 0.31 -0.55 8.40 8.93 2fapA1 ASP 100 HA 0.04 0.25 0.94 -0.75 4.63 5.11 2fapA1 ASP 100 HB2 0.02 0.03 0.12 -0.04 2.71 2.83 2fapA1 ASP 100 HB3 0.04 -0.09 0.28 -0.04 2.70 2.90 2fapA1 VAL 101 H -0.00 0.62 0.19 -0.55 8.24 8.51 2fapA1 VAL 101 HA 0.11 0.37 1.19 -0.75 4.13 5.05 2fapA1 VAL 101 HB -0.13 -0.04 -0.04 -0.04 2.12 1.87 2fapA1 VAL 101 HG13 -0.38 -0.03 -0.19 -0.04 0.97 0.33 2fapA1 VAL 101 HG23 -0.27 -0.01 -0.23 -0.04 0.95 0.40 2fapA1 GLU 102 H 0.11 0.61 0.36 -0.55 8.60 9.14 2fapA1 GLU 102 HA 0.02 0.31 1.07 -0.75 4.29 4.94 2fapA1 GLU 102 HB2 0.06 -0.02 -0.00 -0.04 2.09 2.08 2fapA1 GLU 102 HB3 0.12 -0.12 0.16 -0.04 1.99 2.10 2fapA1 GLU 102 HG2 0.04 0.01 -0.47 -0.04 2.34 1.88 2fapA1 GLU 102 HG3 0.02 0.08 -0.27 -0.04 2.34 2.13 2fapA1 LEU 103 H 0.00 0.66 0.12 -0.55 8.37 8.61 2fapA1 LEU 103 HA 0.05 0.08 0.60 -0.75 4.35 4.33 2fapA1 LEU 103 HB2 -0.00 0.01 -0.03 -0.04 1.64 1.58 2fapA1 LEU 103 HB3 -0.02 0.02 0.09 -0.04 1.64 1.69 2fapA1 LEU 103 HG -0.02 -0.10 -0.32 -0.04 1.64 1.16 2fapA1 LEU 103 HD13 0.01 0.03 -0.14 -0.04 0.93 0.79 2fapA1 LEU 103 HD23 -0.03 0.00 -0.38 -0.04 0.89 0.44 2fapA1 LEU 104 H 0.04 0.53 0.45 -0.55 8.37 8.84 2fapA1 LEU 104 HA 0.01 0.03 0.31 -0.75 4.35 3.95 2fapA1 LEU 104 HB2 -0.00 0.05 0.02 -0.04 1.64 1.66 2fapA1 LEU 104 HB3 -0.00 -0.02 -0.07 -0.04 1.64 1.52 2fapA1 LEU 104 HG 0.05 0.04 -0.03 -0.04 1.64 1.66 2fapA1 LEU 104 HD13 -0.13 -0.01 -0.21 -0.04 0.93 0.54 2fapA1 LEU 104 HD23 0.08 -0.00 -0.08 -0.04 0.89 0.84 2fapA1 LYS 105 H -0.01 0.37 0.22 -0.55 8.42 8.45 2fapA1 LYS 105 HA -0.03 0.06 0.27 -0.75 4.32 3.87 2fapA1 LYS 105 HB2 -0.02 0.02 0.13 -0.04 1.87 1.95 2fapA1 LYS 105 HB3 -0.02 0.18 0.13 -0.04 1.79 2.04 2fapA1 LYS 105 HG2 -0.02 -0.09 -0.19 -0.04 1.46 1.12 2fapA1 LYS 105 HG3 -0.03 -0.02 -0.22 -0.04 1.46 1.15 2fapA1 LYS 105 HD2 -0.02 0.03 -0.07 -0.04 1.69 1.59 2fapA1 LYS 105 HD3 -0.01 0.03 -0.09 -0.04 1.68 1.57 2fapA1 LYS 105 HE2 -0.02 -0.02 -0.11 -0.04 2.99 2.80 2fapA1 LYS 105 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.88 2fapA1 LEU 106 H -0.03 0.19 0.16 -0.55 8.37 8.14 2fapA1 LEU 106 HA -0.06 0.24 1.02 -0.75 4.35 4.81 2fapA1 LEU 106 HB2 -0.04 -0.05 0.06 -0.04 1.64 1.57 2fapA1 LEU 106 HB3 -0.03 0.06 -0.06 -0.04 1.64 1.57 2fapA1 LEU 106 HG -0.04 -0.02 -0.08 -0.04 1.64 1.46 2fapA1 LEU 106 HD13 -0.05 0.01 -0.19 -0.04 0.93 0.66 2fapA1 LEU 106 HD23 -0.02 -0.01 -0.31 -0.04 0.89 0.51 2fapA1 GLU 107 H -0.06 0.68 0.24 -0.55 8.60 8.90 2fapA1 GLU 107 HA -0.03 0.22 0.63 -0.75 4.29 4.35 2fapA1 GLU 107 HB2 -0.06 0.01 0.04 -0.04 2.09 2.04 2fapA1 GLU 107 HB3 -0.04 0.01 0.06 -0.04 1.99 1.99 2fapA1 GLU 107 HG2 -0.03 0.06 -0.11 -0.04 2.34 2.22 2fapA1 GLU 107 HG3 -0.04 -0.06 -0.60 -0.04 2.34 1.60