============================================================================= 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. TYR 11 0.840 1.365 -5.157 1.199 -99.200 -91.000 PHE 21 1.000 15.168 -5.211 3.200 -99.200 -91.000 PHE 25 1.000 15.573 -6.265 -2.379 -99.200 -91.000 TYR 48 0.840 6.631 1.084 4.912 -99.200 -91.000 PHE 50 1.000 12.028 2.772 2.748 -99.200 -91.000 TYR 53 0.840 19.542 -2.169 -6.533 -99.200 -91.000 TYR 80 0.840 12.231 4.116 -9.187 -99.200 -91.000 TYR 94 0.840 -15.438 -1.884 4.150 -99.200 -91.000 PHE 111 1.000 -12.811 6.533 -3.746 -99.200 -91.000 TYR 114 0.840 -14.513 12.759 -4.912 -99.200 -91.000 PHE 136 1.000 -10.407 -2.953 0.547 -99.200 -91.000 PHE 139 1.000 -8.069 9.319 -1.322 -99.200 -91.000 PHE 168 1.000 -10.427 7.469 7.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fnxH17 MET 35 HA 0.01 -0.10 0.26 -0.75 4.52 3.94 1fnxH17 MET 35 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 1fnxH17 MET 35 HB3 0.01 -0.01 0.08 -0.04 2.03 2.07 1fnxH17 MET 35 HG2 0.01 -0.02 0.04 -0.04 2.63 2.63 1fnxH17 MET 35 HG3 0.01 -0.00 0.01 -0.04 2.56 2.53 1fnxH17 MET 35 HE3 0.02 -0.01 0.04 -0.04 2.10 2.10 1fnxH17 ASP 36 H 0.02 0.20 0.19 -0.55 8.40 8.26 1fnxH17 ASP 36 HA 0.02 0.06 0.50 -0.75 4.63 4.45 1fnxH17 ASP 36 HB2 0.01 -0.08 0.09 -0.04 2.71 2.70 1fnxH17 ASP 36 HB3 0.01 0.14 0.04 -0.04 2.70 2.84 1fnxH17 SER 37 H 0.02 0.09 0.08 -0.55 8.46 8.11 1fnxH17 SER 37 HA 0.05 0.22 0.79 -0.75 4.49 4.79 1fnxH17 SER 37 HB2 0.03 0.07 0.06 -0.04 3.95 4.07 1fnxH17 SER 37 HB3 0.03 0.04 0.15 -0.04 3.93 4.11 1fnxH17 LYS 38 H 0.05 0.05 0.11 -0.55 8.42 8.07 1fnxH17 LYS 38 HA 0.06 -0.02 0.31 -0.75 4.32 3.91 1fnxH17 LYS 38 HB2 0.03 -0.08 -0.38 -0.04 1.87 1.40 1fnxH17 LYS 38 HB3 0.05 0.12 0.43 -0.04 1.79 2.34 1fnxH17 LYS 38 HG2 0.07 0.06 -0.05 -0.04 1.46 1.49 1fnxH17 LYS 38 HG3 0.03 -0.05 -0.02 -0.04 1.46 1.38 1fnxH17 LYS 38 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 1fnxH17 LYS 38 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 1fnxH17 LYS 38 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1fnxH17 LYS 38 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1fnxH17 THR 39 H 0.08 -0.02 0.04 -0.55 8.28 7.83 1fnxH17 THR 39 HA 0.27 0.26 0.75 -0.75 4.39 4.92 1fnxH17 THR 39 HB 0.05 -0.01 0.12 -0.04 4.32 4.45 1fnxH17 THR 39 HG23 0.11 0.05 -0.12 -0.04 1.22 1.23 1fnxH17 ASN 40 H 0.01 0.04 0.13 -0.55 8.53 8.17 1fnxH17 ASN 40 HA -0.01 0.01 0.25 -0.75 4.76 4.26 1fnxH17 ASN 40 HB2 -0.00 -0.07 -0.05 -0.04 2.88 2.71 1fnxH17 ASN 40 HB3 0.06 0.19 -0.05 -0.04 2.79 2.95 1fnxH17 ASN 40 HD21 -0.40 -0.01 -0.11 -0.04 7.03 6.47 1fnxH17 ASN 40 HD22 -0.13 -0.03 -0.09 -0.04 7.74 7.46 1fnxH17 LEU 41 H -0.07 0.29 0.03 -0.55 8.37 8.07 1fnxH17 LEU 41 HA -0.18 0.17 0.59 -0.75 4.35 4.18 1fnxH17 LEU 41 HB2 -0.13 0.08 0.21 -0.04 1.64 1.75 1fnxH17 LEU 41 HB3 -0.11 -0.00 -0.06 -0.04 1.64 1.42 1fnxH17 LEU 41 HG -0.13 -0.01 -0.09 -0.04 1.64 1.37 1fnxH17 LEU 41 HD13 -1.14 0.05 -0.23 -0.04 0.93 -0.42 1fnxH17 LEU 41 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.71 1fnxH17 ILE 42 H 0.01 0.94 0.53 -0.55 8.25 9.18 1fnxH17 ILE 42 HA -0.10 0.20 1.22 -0.75 4.18 4.75 1fnxH17 ILE 42 HB 0.39 -0.04 -0.02 -0.04 1.89 2.18 1fnxH17 ILE 42 HG12 -0.16 -0.07 -0.51 -0.04 1.49 0.71 1fnxH17 ILE 42 HG13 -0.67 0.20 -0.09 -0.04 1.21 0.60 1fnxH17 ILE 42 HG23 0.06 -0.00 -0.03 -0.04 0.93 0.91 1fnxH17 ILE 42 HD13 0.01 -0.04 -0.12 -0.04 0.88 0.69 1fnxH17 VAL 43 H -0.25 0.76 0.20 -0.55 8.24 8.40 1fnxH17 VAL 43 HA 0.01 0.29 0.84 -0.75 4.13 4.51 1fnxH17 VAL 43 HB -0.08 -0.16 0.04 -0.04 2.12 1.88 1fnxH17 VAL 43 HG13 0.20 0.03 -0.29 -0.04 0.97 0.87 1fnxH17 VAL 43 HG23 -0.04 -0.00 -0.24 -0.04 0.95 0.63 1fnxH17 ASN 44 H -0.01 0.62 0.28 -0.55 8.53 8.87 1fnxH17 ASN 44 HA -0.08 0.03 0.94 -0.75 4.76 4.89 1fnxH17 ASN 44 HB2 -0.42 -0.02 0.05 -0.04 2.88 2.44 1fnxH17 ASN 44 HB3 -0.25 -0.02 0.00 -0.04 2.79 2.48 1fnxH17 ASN 44 HD21 -0.08 -0.05 -0.06 -0.04 7.03 6.80 1fnxH17 ASN 44 HD22 0.01 0.03 -0.05 -0.04 7.74 7.69 1fnxH17 TYR 45 H -0.23 0.19 0.27 -0.55 8.29 7.97 1fnxH17 TYR 45 HA -0.01 0.05 0.42 -0.75 4.56 4.26 1fnxH17 TYR 45 HB2 -0.01 0.25 -0.04 -0.04 3.06 3.22 1fnxH17 TYR 45 HB3 -0.01 -0.10 0.19 -0.04 2.98 3.02 1fnxH17 TYR 45 HD2 -0.02 0.06 -0.08 -0.04 7.15 7.07 1fnxH17 TYR 45 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.74 1fnxH17 LEU 46 H -0.03 0.79 0.04 -0.55 8.37 8.62 1fnxH17 LEU 46 HA -0.00 0.19 0.54 -0.75 4.35 4.32 1fnxH17 LEU 46 HB2 -0.22 -0.15 -0.41 -0.04 1.64 0.82 1fnxH17 LEU 46 HB3 -0.24 0.05 -0.23 -0.04 1.64 1.18 1fnxH17 LEU 46 HG -0.14 0.09 -0.31 -0.04 1.64 1.24 1fnxH17 LEU 46 HD13 -0.79 -0.02 -0.10 -0.04 0.93 -0.02 1fnxH17 LEU 46 HD23 0.06 0.03 -0.14 -0.04 0.89 0.79 1fnxH17 PRO 47 HA -0.00 0.07 0.34 -0.51 4.44 4.35 1fnxH17 PRO 47 HB2 0.00 -0.10 0.12 -0.04 2.28 2.26 1fnxH17 PRO 47 HB3 0.01 0.09 0.09 -0.04 2.02 2.17 1fnxH17 PRO 47 HG2 0.01 -0.00 0.04 -0.04 2.03 2.04 1fnxH17 PRO 47 HG3 0.04 0.09 0.05 -0.04 2.03 2.17 1fnxH17 PRO 47 HD2 -0.01 0.08 0.13 -0.04 3.68 3.84 1fnxH17 PRO 47 HD3 0.03 0.22 0.15 -0.04 3.65 4.00 1fnxH17 GLN 48 H -0.02 0.26 0.31 -0.55 8.47 8.47 1fnxH17 GLN 48 HA -0.07 0.01 0.27 -0.75 4.36 3.82 1fnxH17 GLN 48 HB2 -0.01 -0.05 0.08 -0.04 2.15 2.13 1fnxH17 GLN 48 HB3 -0.03 0.02 0.01 -0.04 2.02 1.98 1fnxH17 GLN 48 HG2 -0.03 0.02 -0.22 -0.04 2.40 2.13 1fnxH17 GLN 48 HG3 -0.02 0.13 0.15 -0.04 2.39 2.62 1fnxH17 GLN 48 HE21 0.03 0.02 0.07 -0.04 6.97 7.05 1fnxH17 GLN 48 HE22 0.03 -0.03 0.04 -0.04 7.69 7.69 1fnxH17 ASN 49 H -0.01 0.00 -0.50 -0.55 8.53 7.47 1fnxH17 ASN 49 HA -0.01 0.12 0.50 -0.75 4.76 4.62 1fnxH17 ASN 49 HB2 -0.00 0.01 0.08 -0.04 2.88 2.92 1fnxH17 ASN 49 HB3 -0.01 -0.00 0.02 -0.04 2.79 2.76 1fnxH17 ASN 49 HD21 0.01 -0.01 -0.36 -0.04 7.03 6.62 1fnxH17 ASN 49 HD22 0.01 -0.01 -0.14 -0.04 7.74 7.56 1fnxH17 MET 50 H -0.02 0.77 -0.30 -0.55 8.47 8.38 1fnxH17 MET 50 HA 0.02 0.02 0.69 -0.75 4.52 4.49 1fnxH17 MET 50 HB2 0.02 -0.07 0.03 -0.04 2.15 2.09 1fnxH17 MET 50 HB3 -0.01 0.12 0.06 -0.04 2.03 2.17 1fnxH17 MET 50 HG2 0.09 0.10 -0.19 -0.04 2.63 2.58 1fnxH17 MET 50 HG3 0.06 -0.04 -0.05 -0.04 2.56 2.49 1fnxH17 MET 50 HE3 0.12 0.01 -0.25 -0.04 2.10 1.94 1fnxH17 THR 51 H 0.03 0.09 0.15 -0.55 8.28 7.99 1fnxH17 THR 51 HA 0.00 0.25 0.56 -0.75 4.39 4.45 1fnxH17 THR 51 HB 0.01 0.16 0.07 -0.04 4.32 4.52 1fnxH17 THR 51 HG23 0.03 -0.04 0.07 -0.04 1.22 1.24 1fnxH17 GLN 52 H 0.03 0.21 0.11 -0.55 8.47 8.28 1fnxH17 GLN 52 HA 0.20 0.12 0.29 -0.75 4.36 4.21 1fnxH17 GLN 52 HB2 0.08 0.06 -0.03 -0.04 2.15 2.22 1fnxH17 GLN 52 HB3 0.06 0.05 0.07 -0.04 2.02 2.16 1fnxH17 GLN 52 HG2 0.02 0.08 0.07 -0.04 2.40 2.52 1fnxH17 GLN 52 HG3 0.03 -0.28 0.13 -0.04 2.39 2.23 1fnxH17 GLN 52 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 1fnxH17 GLN 52 HE22 0.01 0.04 -0.01 -0.04 7.69 7.70 1fnxH17 ASP 53 H 0.05 0.09 -0.16 -0.55 8.40 7.82 1fnxH17 ASP 53 HA 0.02 0.12 0.36 -0.75 4.63 4.39 1fnxH17 ASP 53 HB2 0.02 0.08 -0.03 -0.04 2.71 2.74 1fnxH17 ASP 53 HB3 0.02 0.06 0.07 -0.04 2.70 2.80 1fnxH17 GLU 54 H 0.05 0.03 -0.22 -0.55 8.60 7.92 1fnxH17 GLU 54 HA 0.04 0.08 0.36 -0.75 4.29 4.01 1fnxH17 GLU 54 HB2 0.05 -0.08 0.11 -0.04 2.09 2.13 1fnxH17 GLU 54 HB3 0.08 0.08 0.00 -0.04 1.99 2.11 1fnxH17 GLU 54 HG2 0.04 0.02 0.00 -0.04 2.34 2.36 1fnxH17 GLU 54 HG3 0.05 0.02 0.01 -0.04 2.34 2.38 1fnxH17 PHE 55 H 0.19 0.56 -0.30 -0.55 8.34 8.24 1fnxH17 PHE 55 HA 0.05 0.01 0.30 -0.75 4.62 4.23 1fnxH17 PHE 55 HB2 0.00 0.03 -0.11 -0.04 3.15 3.04 1fnxH17 PHE 55 HB3 -0.00 0.07 0.06 -0.04 3.06 3.15 1fnxH17 PHE 55 HD2 0.03 -0.02 -0.06 -0.04 7.28 7.18 1fnxH17 PHE 55 HE2 -0.01 0.06 0.01 -0.04 7.38 7.41 1fnxH17 PHE 55 HZ -0.41 -0.02 -0.12 -0.04 7.32 6.72 1fnxH17 LYS 56 H 0.01 0.55 -0.27 -0.55 8.42 8.15 1fnxH17 LYS 56 HA -0.34 -0.02 0.30 -0.75 4.32 3.50 1fnxH17 LYS 56 HB2 -0.05 0.05 0.13 -0.04 1.87 1.95 1fnxH17 LYS 56 HB3 -0.04 0.09 0.09 -0.04 1.79 1.89 1fnxH17 LYS 56 HG2 -0.07 0.00 -0.11 -0.04 1.46 1.25 1fnxH17 LYS 56 HG3 -0.11 -0.05 -0.01 -0.04 1.46 1.25 1fnxH17 LYS 56 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 1fnxH17 LYS 56 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1fnxH17 LYS 56 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1fnxH17 LYS 56 HE3 -0.02 0.02 -0.11 -0.04 2.99 2.84 1fnxH17 SER 57 H -0.01 0.36 -0.26 -0.55 8.46 8.00 1fnxH17 SER 57 HA -0.01 -0.01 0.35 -0.75 4.49 4.07 1fnxH17 SER 57 HB2 0.02 0.25 0.17 -0.04 3.95 4.35 1fnxH17 SER 57 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.86 1fnxH17 LEU 58 H 0.04 0.35 -0.31 -0.55 8.37 7.90 1fnxH17 LEU 58 HA 0.02 0.00 0.35 -0.75 4.35 3.97 1fnxH17 LEU 58 HB2 0.19 -0.03 0.14 -0.04 1.64 1.90 1fnxH17 LEU 58 HB3 0.29 0.07 0.12 -0.04 1.64 2.08 1fnxH17 LEU 58 HG 0.26 -0.05 -0.02 -0.04 1.64 1.79 1fnxH17 LEU 58 HD13 -0.11 0.00 -0.18 -0.04 0.93 0.60 1fnxH17 LEU 58 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 1fnxH17 PHE 59 H 0.10 0.37 -0.16 -0.55 8.34 8.10 1fnxH17 PHE 59 HA -0.01 0.14 0.53 -0.75 4.62 4.52 1fnxH17 PHE 59 HB2 -0.28 0.04 0.02 -0.04 3.15 2.89 1fnxH17 PHE 59 HB3 -0.07 -0.05 0.07 -0.04 3.06 2.97 1fnxH17 PHE 59 HD2 0.00 0.00 -0.08 -0.04 7.28 7.16 1fnxH17 PHE 59 HE2 0.19 -0.02 -0.13 -0.04 7.38 7.38 1fnxH17 PHE 59 HZ 0.10 -0.01 -0.14 -0.04 7.32 7.24 1fnxH17 GLY 60 H 0.02 0.35 -0.73 -0.55 8.43 7.52 1fnxH17 GLY 60 HA2 0.03 0.04 0.54 -0.51 4.01 4.11 1fnxH17 GLY 60 HA3 0.01 0.01 0.29 -0.51 4.01 3.80 1fnxH17 SER 61 H -0.01 0.39 -0.14 -0.55 8.46 8.16 1fnxH17 SER 61 HA -0.00 0.03 0.41 -0.75 4.49 4.17 1fnxH17 SER 61 HB2 -0.02 0.06 0.14 -0.04 3.95 4.10 1fnxH17 SER 61 HB3 -0.03 0.03 0.21 -0.04 3.93 4.10 1fnxH17 ILE 62 H 0.02 0.67 -0.22 -0.55 8.25 8.17 1fnxH17 ILE 62 HA -0.01 0.13 0.70 -0.75 4.18 4.25 1fnxH17 ILE 62 HB 0.07 0.03 -0.13 -0.04 1.89 1.82 1fnxH17 ILE 62 HG12 -0.04 0.11 -0.24 -0.04 1.49 1.29 1fnxH17 ILE 62 HG13 -0.00 -0.10 -0.90 -0.04 1.21 0.16 1fnxH17 ILE 62 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1fnxH17 ILE 62 HD13 0.03 0.01 -0.10 -0.04 0.88 0.78 1fnxH17 GLY 63 H 0.04 0.29 0.04 -0.55 8.43 8.26 1fnxH17 GLY 63 HA2 0.02 0.04 0.33 -0.51 4.01 3.88 1fnxH17 GLY 63 HA3 0.01 0.11 0.88 -0.51 4.01 4.51 1fnxH17 ASP 64 H 0.02 0.16 0.06 -0.55 8.40 8.10 1fnxH17 ASP 64 HA 0.05 0.06 0.49 -0.75 4.63 4.48 1fnxH17 ASP 64 HB2 0.02 0.01 0.20 -0.04 2.71 2.89 1fnxH17 ASP 64 HB3 0.06 -0.08 0.06 -0.04 2.70 2.70 1fnxH17 ILE 65 H 0.07 0.24 0.18 -0.55 8.25 8.18 1fnxH17 ILE 65 HA 0.23 0.10 0.89 -0.75 4.18 4.64 1fnxH17 ILE 65 HB 0.03 0.01 0.16 -0.04 1.89 2.05 1fnxH17 ILE 65 HG12 0.21 0.09 -0.09 -0.04 1.49 1.66 1fnxH17 ILE 65 HG13 0.19 -0.11 -0.94 -0.04 1.21 0.30 1fnxH17 ILE 65 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.70 1fnxH17 ILE 65 HD13 0.06 0.05 0.07 -0.04 0.88 1.02 1fnxH17 GLU 66 H 0.11 0.02 0.14 -0.55 8.60 8.33 1fnxH17 GLU 66 HA 0.02 -0.00 0.34 -0.75 4.29 3.89 1fnxH17 GLU 66 HB2 0.06 -0.23 -0.23 -0.04 2.09 1.65 1fnxH17 GLU 66 HB3 -0.01 0.11 -0.46 -0.04 1.99 1.59 1fnxH17 GLU 66 HG2 0.02 0.03 -0.22 -0.04 2.34 2.13 1fnxH17 GLU 66 HG3 -0.00 0.02 -0.13 -0.04 2.34 2.18 1fnxH17 SER 67 H -0.11 0.46 -0.08 -0.55 8.46 8.19 1fnxH17 SER 67 HA -0.06 0.11 0.34 -0.75 4.49 4.12 1fnxH17 SER 67 HB2 -0.05 -0.12 -0.39 -0.04 3.95 3.36 1fnxH17 SER 67 HB3 -0.05 -0.02 0.06 -0.04 3.93 3.88 1fnxH17 CYS 68 H -0.07 0.28 0.23 -0.55 8.50 8.39 1fnxH17 CYS 68 HA -0.11 0.09 0.76 -0.75 4.58 4.56 1fnxH17 CYS 68 HB2 -0.20 -0.05 -0.01 -0.04 2.97 2.67 1fnxH17 CYS 68 HB3 -0.32 0.14 0.24 -0.04 2.97 2.99 1fnxH17 LYS 69 H 0.19 0.82 0.43 -0.55 8.42 9.30 1fnxH17 LYS 69 HA 0.13 0.10 0.57 -0.75 4.32 4.36 1fnxH17 LYS 69 HB2 0.03 0.10 -0.33 -0.04 1.87 1.62 1fnxH17 LYS 69 HB3 0.17 -0.04 -0.14 -0.04 1.79 1.74 1fnxH17 LYS 69 HG2 0.06 0.06 0.02 -0.04 1.46 1.55 1fnxH17 LYS 69 HG3 0.04 0.00 0.20 -0.04 1.46 1.66 1fnxH17 LYS 69 HD2 -0.05 0.03 -0.03 -0.04 1.69 1.60 1fnxH17 LYS 69 HD3 -0.16 -0.02 -0.06 -0.04 1.68 1.40 1fnxH17 LYS 69 HE2 -0.04 0.02 0.04 -0.04 2.99 2.97 1fnxH17 LYS 69 HE3 -0.02 0.01 0.05 -0.04 2.99 2.99 1fnxH17 LEU 70 H 0.14 0.28 0.21 -0.55 8.37 8.46 1fnxH17 LEU 70 HA -0.04 0.13 0.88 -0.75 4.35 4.56 1fnxH17 LEU 70 HB2 -0.03 -0.01 -0.21 -0.04 1.64 1.34 1fnxH17 LEU 70 HB3 -0.04 -0.01 -0.04 -0.04 1.64 1.51 1fnxH17 LEU 70 HG -0.36 0.21 0.13 -0.04 1.64 1.59 1fnxH17 LEU 70 HD13 -0.37 -0.01 -0.16 -0.04 0.93 0.35 1fnxH17 LEU 70 HD23 -0.18 0.02 -0.03 -0.04 0.89 0.65 1fnxH17 VAL 71 H -0.26 0.41 0.28 -0.55 8.24 8.13 1fnxH17 VAL 71 HA 0.03 0.09 0.65 -0.75 4.13 4.15 1fnxH17 VAL 71 HB -0.74 -0.06 0.23 -0.04 2.12 1.51 1fnxH17 VAL 71 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.81 1fnxH17 VAL 71 HG23 0.25 0.04 -0.04 -0.04 0.95 1.16 1fnxH17 ARG 72 H -0.03 0.22 0.12 -0.55 8.46 8.22 1fnxH17 ARG 72 HA -0.06 0.16 0.81 -0.75 4.34 4.49 1fnxH17 ARG 72 HB2 -0.03 0.02 0.06 -0.04 1.90 1.91 1fnxH17 ARG 72 HB3 -0.03 0.03 -0.06 -0.04 1.80 1.70 1fnxH17 ARG 72 HG2 -0.06 0.04 -0.52 -0.04 1.67 1.09 1fnxH17 ARG 72 HG3 -0.03 -0.03 -0.12 -0.04 1.67 1.45 1fnxH17 ARG 72 HD2 -0.05 0.03 -0.11 -0.04 3.22 3.06 1fnxH17 ARG 72 HD3 -0.06 -0.01 -0.09 -0.04 3.22 3.02 1fnxH17 ASP 73 H -0.03 0.24 0.09 -0.55 8.40 8.14 1fnxH17 ASP 73 HA -0.01 0.08 0.51 -0.75 4.63 4.45 1fnxH17 ASP 73 HB2 -0.01 -0.08 0.24 -0.04 2.71 2.82 1fnxH17 ASP 73 HB3 -0.00 0.06 0.05 -0.04 2.70 2.76 1fnxH17 LYS 74 H -0.01 0.21 0.20 -0.55 8.42 8.26 1fnxH17 LYS 74 HA -0.01 0.11 0.41 -0.75 4.32 4.08 1fnxH17 LYS 74 HB2 -0.01 -0.01 0.21 -0.04 1.87 2.02 1fnxH17 LYS 74 HB3 -0.01 0.04 0.26 -0.04 1.79 2.03 1fnxH17 LYS 74 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.39 1fnxH17 LYS 74 HG3 -0.01 0.00 0.05 -0.04 1.46 1.46 1fnxH17 LYS 74 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 1fnxH17 LYS 74 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1fnxH17 LYS 74 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1fnxH17 LYS 74 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 1fnxH17 ILE 75 H -0.01 0.46 -0.28 -0.55 8.25 7.86 1fnxH17 ILE 75 HA -0.01 0.24 0.85 -0.75 4.18 4.51 1fnxH17 ILE 75 HB -0.01 -0.14 0.04 -0.04 1.89 1.74 1fnxH17 ILE 75 HG12 -0.01 0.08 -0.07 -0.04 1.49 1.46 1fnxH17 ILE 75 HG13 -0.01 -0.10 -0.64 -0.04 1.21 0.42 1fnxH17 ILE 75 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.81 1fnxH17 ILE 75 HD13 -0.00 -0.00 -0.07 -0.04 0.88 0.76 1fnxH17 THR 76 H -0.01 0.01 0.18 -0.55 8.28 7.91 1fnxH17 THR 76 HA -0.01 0.25 0.80 -0.75 4.39 4.68 1fnxH17 THR 76 HB -0.01 0.00 0.08 -0.04 4.32 4.35 1fnxH17 THR 76 HG23 -0.01 -0.01 0.05 -0.04 1.22 1.21 1fnxH17 GLY 77 H -0.01 0.01 0.23 -0.55 8.43 8.11 1fnxH17 GLY 77 HA2 -0.02 0.04 0.25 -0.51 4.01 3.77 1fnxH17 GLY 77 HA3 -0.01 0.24 0.82 -0.51 4.01 4.55 1fnxH17 GLN 78 H -0.02 -0.07 0.13 -0.55 8.47 7.97 1fnxH17 GLN 78 HA -0.02 0.23 0.87 -0.75 4.36 4.69 1fnxH17 GLN 78 HB2 -0.02 0.02 -0.05 -0.04 2.15 2.06 1fnxH17 GLN 78 HB3 -0.02 -0.06 -0.02 -0.04 2.02 1.89 1fnxH17 GLN 78 HG2 -0.03 0.07 0.09 -0.04 2.40 2.49 1fnxH17 GLN 78 HG3 -0.02 0.02 0.04 -0.04 2.39 2.39 1fnxH17 GLN 78 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.89 1fnxH17 GLN 78 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.63 1fnxH17 SER 79 H -0.04 0.21 0.18 -0.55 8.46 8.26 1fnxH17 SER 79 HA -0.09 0.13 0.89 -0.75 4.49 4.67 1fnxH17 SER 79 HB2 -0.06 0.10 0.16 -0.04 3.95 4.10 1fnxH17 SER 79 HB3 -0.12 -0.08 0.06 -0.04 3.93 3.75 1fnxH17 LEU 80 H -0.16 0.18 0.23 -0.55 8.37 8.07 1fnxH17 LEU 80 HA -0.01 0.16 0.59 -0.75 4.35 4.33 1fnxH17 LEU 80 HB2 -0.16 -0.05 0.20 -0.04 1.64 1.59 1fnxH17 LEU 80 HB3 0.29 0.03 0.01 -0.04 1.64 1.93 1fnxH17 LEU 80 HG 0.02 0.02 -0.05 -0.04 1.64 1.58 1fnxH17 LEU 80 HD13 0.12 -0.00 0.01 -0.04 0.93 1.02 1fnxH17 LEU 80 HD23 0.08 0.01 0.02 -0.04 0.89 0.95 1fnxH17 GLY 81 H -0.24 -0.02 0.15 -0.55 8.43 7.77 1fnxH17 GLY 81 HA2 -0.11 0.13 0.23 -0.51 4.01 3.76 1fnxH17 GLY 81 HA3 -0.03 0.26 1.04 -0.51 4.01 4.78 1fnxH17 TYR 82 H -0.44 0.08 0.25 -0.55 8.29 7.64 1fnxH17 TYR 82 HA -0.29 0.19 0.80 -0.75 4.56 4.51 1fnxH17 TYR 82 HB2 -0.35 0.19 -0.03 -0.04 3.06 2.83 1fnxH17 TYR 82 HB3 -0.28 -0.11 0.05 -0.04 2.98 2.60 1fnxH17 TYR 82 HD2 -0.32 0.05 -0.28 -0.04 7.15 6.56 1fnxH17 TYR 82 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 1fnxH17 GLY 83 H -0.36 0.81 0.37 -0.55 8.43 8.71 1fnxH17 GLY 83 HA2 -0.59 0.03 1.13 -0.51 4.01 4.06 1fnxH17 GLY 83 HA3 -0.63 0.06 0.48 -0.51 4.01 3.40 1fnxH17 PHE 84 H 0.13 0.96 0.46 -0.55 8.34 9.34 1fnxH17 PHE 84 HA -0.06 0.33 1.12 -0.75 4.62 5.25 1fnxH17 PHE 84 HB2 -0.04 -0.13 -0.15 -0.04 3.15 2.79 1fnxH17 PHE 84 HB3 -0.05 0.07 -0.15 -0.04 3.06 2.89 1fnxH17 PHE 84 HD2 -0.01 -0.00 -0.49 -0.04 7.28 6.73 1fnxH17 PHE 84 HE2 -0.00 -0.04 -0.26 -0.04 7.38 7.03 1fnxH17 PHE 84 HZ 0.15 -0.03 -0.14 -0.04 7.32 7.26 1fnxH17 VAL 85 H -0.05 0.96 0.35 -0.55 8.24 8.95 1fnxH17 VAL 85 HA -0.28 0.18 1.11 -0.75 4.13 4.39 1fnxH17 VAL 85 HB -0.35 -0.04 0.04 -0.04 2.12 1.73 1fnxH17 VAL 85 HG13 -0.83 0.01 -0.18 -0.04 0.97 -0.07 1fnxH17 VAL 85 HG23 -1.05 0.02 -0.24 -0.04 0.95 -0.37 1fnxH17 ASN 86 H -0.27 1.22 0.31 -0.55 8.53 9.24 1fnxH17 ASN 86 HA -0.13 -0.00 0.97 -0.75 4.76 4.85 1fnxH17 ASN 86 HB2 -0.08 -0.01 -0.20 -0.04 2.88 2.55 1fnxH17 ASN 86 HB3 -0.08 -0.02 -0.10 -0.04 2.79 2.55 1fnxH17 ASN 86 HD21 -0.01 0.03 -0.27 -0.04 7.03 6.74 1fnxH17 ASN 86 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.66 1fnxH17 TYR 87 H 0.02 0.14 0.11 -0.55 8.29 8.00 1fnxH17 TYR 87 HA 0.01 0.07 0.95 -0.75 4.56 4.84 1fnxH17 TYR 87 HB2 0.02 0.00 -0.06 -0.04 3.06 2.98 1fnxH17 TYR 87 HB3 0.03 -0.04 -0.02 -0.04 2.98 2.90 1fnxH17 TYR 87 HD2 0.02 -0.05 0.01 -0.04 7.15 7.09 1fnxH17 TYR 87 HE2 0.09 0.08 -0.04 -0.04 6.85 6.93 1fnxH17 SER 88 H 0.19 0.13 0.11 -0.55 8.46 8.35 1fnxH17 SER 88 HA 0.07 0.12 0.45 -0.75 4.49 4.37 1fnxH17 SER 88 HB2 0.05 0.06 -0.01 -0.04 3.95 4.01 1fnxH17 SER 88 HB3 0.05 0.05 0.09 -0.04 3.93 4.08 1fnxH17 ASP 89 H 0.07 0.06 0.05 -0.55 8.40 8.03 1fnxH17 ASP 89 HA 0.06 0.38 0.93 -0.75 4.63 5.25 1fnxH17 ASP 89 HB2 0.03 0.08 -0.05 -0.04 2.71 2.73 1fnxH17 ASP 89 HB3 0.02 -0.11 0.08 -0.04 2.70 2.65 1fnxH17 PRO 90 HA 0.14 0.08 0.34 -0.51 4.44 4.49 1fnxH17 PRO 90 HB2 0.08 0.05 -0.03 -0.04 2.28 2.34 1fnxH17 PRO 90 HB3 0.12 0.15 0.08 -0.04 2.02 2.33 1fnxH17 PRO 90 HG2 0.04 -0.04 0.13 -0.04 2.03 2.12 1fnxH17 PRO 90 HG3 0.05 0.22 0.12 -0.04 2.03 2.38 1fnxH17 PRO 90 HD2 0.05 0.10 0.29 -0.04 3.68 4.07 1fnxH17 PRO 90 HD3 0.07 0.27 0.17 -0.04 3.65 4.12 1fnxH17 ASN 91 H 0.03 0.17 -0.24 -0.55 8.53 7.95 1fnxH17 ASN 91 HA 0.02 0.11 0.37 -0.75 4.76 4.51 1fnxH17 ASN 91 HB2 0.01 -0.05 0.06 -0.04 2.88 2.85 1fnxH17 ASN 91 HB3 -0.00 0.07 -0.02 -0.04 2.79 2.80 1fnxH17 ASN 91 HD21 0.02 -0.08 0.05 -0.04 7.03 6.98 1fnxH17 ASN 91 HD22 0.01 0.08 0.03 -0.04 7.74 7.83 1fnxH17 ASP 92 H -0.02 0.21 -0.27 -0.55 8.40 7.77 1fnxH17 ASP 92 HA -0.11 0.12 0.49 -0.75 4.63 4.37 1fnxH17 ASP 92 HB2 -0.17 0.04 0.08 -0.04 2.71 2.62 1fnxH17 ASP 92 HB3 -0.24 0.07 0.10 -0.04 2.70 2.58 1fnxH17 ALA 93 H -0.01 0.20 -0.35 -0.55 8.40 7.69 1fnxH17 ALA 93 HA -0.03 0.05 0.43 -0.75 4.34 4.03 1fnxH17 ALA 93 HB3 0.17 0.03 0.06 -0.04 1.41 1.63 1fnxH17 ASP 94 H 0.06 0.73 0.05 -0.55 8.40 8.69 1fnxH17 ASP 94 HA 0.10 0.06 0.42 -0.75 4.63 4.45 1fnxH17 ASP 94 HB2 0.06 0.01 0.04 -0.04 2.71 2.78 1fnxH17 ASP 94 HB3 0.10 -0.00 0.07 -0.04 2.70 2.83 1fnxH17 LYS 95 H -0.01 0.36 -0.29 -0.55 8.42 7.92 1fnxH17 LYS 95 HA -0.00 0.07 0.45 -0.75 4.32 4.08 1fnxH17 LYS 95 HB2 -0.03 0.16 0.17 -0.04 1.87 2.13 1fnxH17 LYS 95 HB3 -0.06 0.02 0.08 -0.04 1.79 1.79 1fnxH17 LYS 95 HG2 -0.02 -0.00 0.06 -0.04 1.46 1.46 1fnxH17 LYS 95 HG3 -0.02 -0.03 0.01 -0.04 1.46 1.38 1fnxH17 LYS 95 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.58 1fnxH17 LYS 95 HD3 -0.05 -0.01 -0.06 -0.04 1.68 1.52 1fnxH17 LYS 95 HE2 -0.04 0.02 -0.27 -0.04 2.99 2.67 1fnxH17 LYS 95 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.85 1fnxH17 ALA 96 H -0.09 0.57 -0.16 -0.55 8.40 8.16 1fnxH17 ALA 96 HA -0.05 0.04 0.40 -0.75 4.34 3.98 1fnxH17 ALA 96 HB3 -0.12 -0.01 0.11 -0.04 1.41 1.35 1fnxH17 ILE 97 H 0.05 0.68 -0.17 -0.55 8.25 8.26 1fnxH17 ILE 97 HA 0.11 -0.07 0.30 -0.75 4.18 3.77 1fnxH17 ILE 97 HB 0.08 0.12 0.13 -0.04 1.89 2.18 1fnxH17 ILE 97 HG12 0.09 -0.09 -0.11 -0.04 1.49 1.34 1fnxH17 ILE 97 HG13 0.11 0.12 0.01 -0.04 1.21 1.40 1fnxH17 ILE 97 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.81 1fnxH17 ILE 97 HD13 0.05 -0.03 -0.17 -0.04 0.88 0.69 1fnxH17 ASN 98 H 0.03 0.41 -0.39 -0.55 8.53 8.03 1fnxH17 ASN 98 HA 0.03 -0.02 0.33 -0.75 4.76 4.34 1fnxH17 ASN 98 HB2 0.01 0.30 0.20 -0.04 2.88 3.35 1fnxH17 ASN 98 HB3 0.00 -0.04 -0.03 -0.04 2.79 2.69 1fnxH17 ASN 98 HD21 0.02 0.41 0.12 -0.04 7.03 7.54 1fnxH17 ASN 98 HD22 0.02 -0.10 0.01 -0.04 7.74 7.63 1fnxH17 THR 99 H 0.01 0.40 -0.52 -0.55 8.28 7.62 1fnxH17 THR 99 HA -0.01 0.09 0.67 -0.75 4.39 4.40 1fnxH17 THR 99 HB -0.03 0.14 0.12 -0.04 4.32 4.51 1fnxH17 THR 99 HG23 -0.05 -0.02 -0.04 -0.04 1.22 1.06 1fnxH17 LEU 100 H 0.02 0.33 0.07 -0.55 8.37 8.24 1fnxH17 LEU 100 HA -0.01 0.18 0.79 -0.75 4.35 4.55 1fnxH17 LEU 100 HB2 0.15 -0.06 -0.02 -0.04 1.64 1.67 1fnxH17 LEU 100 HB3 0.06 -0.05 0.08 -0.04 1.64 1.69 1fnxH17 LEU 100 HG -0.11 0.00 -0.18 -0.04 1.64 1.31 1fnxH17 LEU 100 HD13 0.14 0.02 -0.19 -0.04 0.93 0.86 1fnxH17 LEU 100 HD23 -0.82 -0.01 -0.10 -0.04 0.89 -0.08 1fnxH17 ASN 101 H 0.04 0.64 -0.16 -0.55 8.53 8.50 1fnxH17 ASN 101 HA 0.06 -0.08 0.51 -0.75 4.76 4.50 1fnxH17 ASN 101 HB2 0.05 0.14 -0.06 -0.04 2.88 2.97 1fnxH17 ASN 101 HB3 0.04 0.02 0.12 -0.04 2.79 2.92 1fnxH17 ASN 101 HD21 0.06 -0.01 -0.08 -0.04 7.03 6.96 1fnxH17 ASN 101 HD22 0.06 -0.05 0.01 -0.04 7.74 7.72 1fnxH17 GLY 102 H 0.05 0.70 -0.27 -0.55 8.43 8.36 1fnxH17 GLY 102 HA2 0.03 0.01 0.08 -0.51 4.01 3.63 1fnxH17 GLY 102 HA3 0.02 0.13 0.82 -0.51 4.01 4.47 1fnxH17 LEU 103 H 0.04 1.06 0.12 -0.55 8.37 9.04 1fnxH17 LEU 103 HA 0.00 0.12 0.69 -0.75 4.35 4.41 1fnxH17 LEU 103 HB2 0.03 0.06 0.26 -0.04 1.64 1.95 1fnxH17 LEU 103 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 1fnxH17 LEU 103 HG -0.01 0.07 0.03 -0.04 1.64 1.69 1fnxH17 LEU 103 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 1fnxH17 LEU 103 HD23 -0.02 -0.00 0.02 -0.04 0.89 0.84 1fnxH17 LYS 104 H -0.00 0.27 0.12 -0.55 8.42 8.26 1fnxH17 LYS 104 HA -0.01 0.13 0.64 -0.75 4.32 4.33 1fnxH17 LYS 104 HB2 -0.01 -0.02 0.15 -0.04 1.87 1.95 1fnxH17 LYS 104 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.68 1fnxH17 LYS 104 HG2 -0.02 0.02 -0.06 -0.04 1.46 1.35 1fnxH17 LYS 104 HG3 -0.01 0.05 -0.04 -0.04 1.46 1.42 1fnxH17 LYS 104 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.60 1fnxH17 LYS 104 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.57 1fnxH17 LYS 104 HE2 -0.01 0.12 0.05 -0.04 2.99 3.11 1fnxH17 LYS 104 HE3 -0.01 -0.02 0.07 -0.04 2.99 3.00 1fnxH17 LEU 105 H -0.01 0.88 0.15 -0.55 8.37 8.84 1fnxH17 LEU 105 HA -0.00 0.04 0.66 -0.75 4.35 4.30 1fnxH17 LEU 105 HB2 0.02 0.01 -0.03 -0.04 1.64 1.60 1fnxH17 LEU 105 HB3 0.01 -0.05 -0.05 -0.04 1.64 1.51 1fnxH17 LEU 105 HG 0.00 0.38 -0.22 -0.04 1.64 1.76 1fnxH17 LEU 105 HD13 0.02 0.02 -0.11 -0.04 0.93 0.82 1fnxH17 LEU 105 HD23 0.01 -0.03 0.02 -0.04 0.89 0.84 1fnxH17 GLN 106 H -0.00 0.17 0.10 -0.55 8.47 8.20 1fnxH17 GLN 106 HA -0.01 0.04 0.38 -0.75 4.36 4.01 1fnxH17 GLN 106 HB2 0.00 -0.01 -0.22 -0.04 2.15 1.88 1fnxH17 GLN 106 HB3 -0.00 0.02 0.26 -0.04 2.02 2.26 1fnxH17 GLN 106 HG2 -0.00 0.00 0.08 -0.04 2.40 2.44 1fnxH17 GLN 106 HG3 0.00 -0.00 0.03 -0.04 2.39 2.38 1fnxH17 GLN 106 HE21 -0.00 0.00 0.04 -0.04 6.97 6.96 1fnxH17 GLN 106 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 1fnxH17 THR 107 H -0.02 0.09 -0.10 -0.55 8.28 7.70 1fnxH17 THR 107 HA -0.03 0.01 0.31 -0.75 4.39 3.93 1fnxH17 THR 107 HB -0.03 -0.03 0.09 -0.04 4.32 4.30 1fnxH17 THR 107 HG23 -0.02 0.00 -0.18 -0.04 1.22 0.98 1fnxH17 LYS 108 H -0.02 0.52 -0.88 -0.55 8.42 7.48 1fnxH17 LYS 108 HA -0.13 0.09 0.64 -0.75 4.32 4.16 1fnxH17 LYS 108 HB2 0.01 0.17 0.12 -0.04 1.87 2.13 1fnxH17 LYS 108 HB3 0.02 -0.03 0.16 -0.04 1.79 1.89 1fnxH17 LYS 108 HG2 0.07 -0.05 0.00 -0.04 1.46 1.45 1fnxH17 LYS 108 HG3 -0.02 -0.06 -0.04 -0.04 1.46 1.30 1fnxH17 LYS 108 HD2 0.00 0.29 0.17 -0.04 1.69 2.12 1fnxH17 LYS 108 HD3 0.03 -0.13 -0.01 -0.04 1.68 1.52 1fnxH17 LYS 108 HE2 0.01 -0.09 0.02 -0.04 2.99 2.90 1fnxH17 LYS 108 HE3 -0.01 0.21 0.18 -0.04 2.99 3.33 1fnxH17 THR 109 H -0.10 0.17 0.02 -0.55 8.28 7.81 1fnxH17 THR 109 HA -0.01 0.14 0.50 -0.75 4.39 4.27 1fnxH17 THR 109 HB -0.10 -0.04 -0.00 -0.04 4.32 4.14 1fnxH17 THR 109 HG23 -0.01 -0.01 -0.25 -0.04 1.22 0.92 1fnxH17 ILE 110 H 0.04 0.35 0.03 -0.55 8.25 8.11 1fnxH17 ILE 110 HA 0.11 0.19 0.37 -0.75 4.18 4.09 1fnxH17 ILE 110 HB 0.06 0.07 0.24 -0.04 1.89 2.23 1fnxH17 ILE 110 HG12 0.10 -0.10 -0.00 -0.04 1.49 1.44 1fnxH17 ILE 110 HG13 0.08 0.22 0.03 -0.04 1.21 1.49 1fnxH17 ILE 110 HG23 0.16 -0.02 -0.11 -0.04 0.93 0.92 1fnxH17 ILE 110 HD13 0.05 0.06 0.04 -0.04 0.88 0.98 1fnxH17 LYS 111 H 0.12 0.33 0.35 -0.55 8.42 8.66 1fnxH17 LYS 111 HA 0.08 0.16 1.13 -0.75 4.32 4.93 1fnxH17 LYS 111 HB2 0.09 0.12 0.14 -0.04 1.87 2.18 1fnxH17 LYS 111 HB3 0.08 -0.04 -0.02 -0.04 1.79 1.76 1fnxH17 LYS 111 HG2 0.05 -0.01 -0.29 -0.04 1.46 1.17 1fnxH17 LYS 111 HG3 0.04 -0.03 -0.10 -0.04 1.46 1.33 1fnxH17 LYS 111 HD2 0.06 -0.07 -0.08 -0.04 1.69 1.56 1fnxH17 LYS 111 HD3 0.05 0.04 -0.10 -0.04 1.68 1.64 1fnxH17 LYS 111 HE2 0.03 -0.05 -0.05 -0.04 2.99 2.88 1fnxH17 LYS 111 HE3 0.04 -0.09 -0.03 -0.04 2.99 2.87 1fnxH17 VAL 112 H 0.10 0.30 0.15 -0.55 8.24 8.23 1fnxH17 VAL 112 HA 0.06 0.12 0.68 -0.75 4.13 4.24 1fnxH17 VAL 112 HB 0.12 -0.01 -0.08 -0.04 2.12 2.11 1fnxH17 VAL 112 HG13 0.06 -0.02 -0.23 -0.04 0.97 0.74 1fnxH17 VAL 112 HG23 0.32 0.03 -0.15 -0.04 0.95 1.11 1fnxH17 SER 113 H 0.00 0.45 0.22 -0.55 8.46 8.59 1fnxH17 SER 113 HA 0.07 0.08 0.53 -0.75 4.49 4.42 1fnxH17 SER 113 HB2 0.03 0.04 -0.11 -0.04 3.95 3.88 1fnxH17 SER 113 HB3 0.08 0.01 0.03 -0.04 3.93 4.01 1fnxH17 TYR 114 H 0.25 0.16 0.14 -0.55 8.29 8.29 1fnxH17 TYR 114 HA 0.07 0.11 0.72 -0.75 4.56 4.70 1fnxH17 TYR 114 HB2 0.04 -0.05 0.14 -0.04 3.06 3.15 1fnxH17 TYR 114 HB3 0.04 0.11 -0.09 -0.04 2.98 3.00 1fnxH17 TYR 114 HD2 0.05 0.09 0.00 -0.04 7.15 7.25 1fnxH17 TYR 114 HE2 0.06 0.05 0.03 -0.04 6.85 6.95 1fnxH17 ALA 115 H 0.13 0.42 0.30 -0.55 8.40 8.71 1fnxH17 ALA 115 HA 0.10 -0.01 0.51 -0.75 4.34 4.19 1fnxH17 ALA 115 HB3 0.15 0.05 0.10 -0.04 1.41 1.67 1fnxH17 ARG 116 H 0.07 0.07 0.17 -0.55 8.46 8.22 1fnxH17 ARG 116 HA 0.06 0.09 0.34 -0.75 4.34 4.08 1fnxH17 ARG 116 HB2 0.04 -0.04 -0.00 -0.04 1.90 1.86 1fnxH17 ARG 116 HB3 0.04 0.04 0.08 -0.04 1.80 1.91 1fnxH17 ARG 116 HG2 0.06 0.05 0.05 -0.04 1.67 1.78 1fnxH17 ARG 116 HG3 0.04 -0.01 0.08 -0.04 1.67 1.74 1fnxH17 ARG 116 HD2 0.03 0.04 0.04 -0.04 3.22 3.28 1fnxH17 ARG 116 HD3 0.04 -0.00 0.01 -0.04 3.22 3.22 1fnxH17 PRO 117 HA 0.03 -0.00 0.31 -0.51 4.44 4.27 1fnxH17 PRO 117 HB2 0.02 0.01 -0.02 -0.04 2.28 2.25 1fnxH17 PRO 117 HB3 0.02 0.03 0.06 -0.04 2.02 2.08 1fnxH17 PRO 117 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 1fnxH17 PRO 117 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1fnxH17 PRO 117 HD2 0.03 0.08 0.19 -0.04 3.68 3.94 1fnxH17 PRO 117 HD3 0.03 0.15 0.14 -0.04 3.65 3.93 1fnxH17 SER 118 H 0.02 0.12 0.12 -0.55 8.46 8.17 1fnxH17 SER 118 HA 0.02 0.11 0.35 -0.75 4.49 4.22 1fnxH17 SER 118 HB2 0.00 -0.12 0.07 -0.04 3.95 3.87 1fnxH17 SER 118 HB3 0.01 0.09 0.09 -0.04 3.93 4.07 1fnxH17 SER 119 H 0.02 0.43 0.18 -0.55 8.46 8.55 1fnxH17 SER 119 HA 0.01 0.04 0.38 -0.75 4.49 4.17 1fnxH17 SER 119 HB2 0.02 0.10 0.10 -0.04 3.95 4.13 1fnxH17 SER 119 HB3 0.02 0.04 0.18 -0.04 3.93 4.13 1fnxH17 ALA 120 H 0.01 0.57 -0.07 -0.55 8.40 8.36 1fnxH17 ALA 120 HA 0.01 -0.06 0.31 -0.75 4.34 3.84 1fnxH17 ALA 120 HB3 0.01 0.04 0.04 -0.04 1.41 1.45 1fnxH17 SER 121 H 0.01 0.01 -0.11 -0.55 8.46 7.83 1fnxH17 SER 121 HA 0.03 -0.10 0.31 -0.75 4.49 3.97 1fnxH17 SER 121 HB2 0.01 -0.07 -0.11 -0.04 3.95 3.75 1fnxH17 SER 121 HB3 0.01 0.36 0.14 -0.04 3.93 4.41 1fnxH17 ILE 122 H 0.04 0.08 -0.03 -0.55 8.25 7.79 1fnxH17 ILE 122 HA 0.03 0.22 0.67 -0.75 4.18 4.35 1fnxH17 ILE 122 HB 0.03 -0.04 0.07 -0.04 1.89 1.91 1fnxH17 ILE 122 HG12 0.03 0.22 -0.67 -0.04 1.49 1.04 1fnxH17 ILE 122 HG13 0.03 -0.20 -0.36 -0.04 1.21 0.65 1fnxH17 ILE 122 HG23 0.04 0.07 0.01 -0.04 0.93 1.01 1fnxH17 ILE 122 HD13 0.03 -0.00 -0.11 -0.04 0.88 0.76 1fnxH17 ARG 123 H 0.03 0.35 0.16 -0.55 8.46 8.45 1fnxH17 ARG 123 HA -0.00 0.08 0.39 -0.75 4.34 4.05 1fnxH17 ARG 123 HB2 0.02 -0.09 0.10 -0.04 1.90 1.89 1fnxH17 ARG 123 HB3 0.03 0.22 0.15 -0.04 1.80 2.16 1fnxH17 ARG 123 HG2 0.03 -0.05 -0.25 -0.04 1.67 1.36 1fnxH17 ARG 123 HG3 0.03 0.02 -0.16 -0.04 1.67 1.52 1fnxH17 ARG 123 HD2 0.12 0.04 -0.09 -0.04 3.22 3.25 1fnxH17 ARG 123 HD3 0.07 -0.14 -0.21 -0.04 3.22 2.90 1fnxH17 ASP 124 H -0.01 0.14 0.12 -0.55 8.40 8.11 1fnxH17 ASP 124 HA -0.00 0.02 0.33 -0.75 4.63 4.23 1fnxH17 ASP 124 HB2 -0.01 0.11 -0.34 -0.04 2.71 2.43 1fnxH17 ASP 124 HB3 -0.04 0.01 0.31 -0.04 2.70 2.94 1fnxH17 ALA 125 H 0.04 0.09 -0.23 -0.55 8.40 7.76 1fnxH17 ALA 125 HA 0.16 0.20 0.73 -0.75 4.34 4.67 1fnxH17 ALA 125 HB3 0.16 -0.02 -0.50 -0.04 1.41 1.02 1fnxH17 ASN 126 H 0.12 0.15 -0.22 -0.55 8.53 8.03 1fnxH17 ASN 126 HA 0.09 0.16 0.77 -0.75 4.76 5.02 1fnxH17 ASN 126 HB2 0.02 -0.01 -0.01 -0.04 2.88 2.84 1fnxH17 ASN 126 HB3 0.06 0.00 0.05 -0.04 2.79 2.87 1fnxH17 ASN 126 HD21 0.10 -0.09 -0.31 -0.04 7.03 6.69 1fnxH17 ASN 126 HD22 -0.03 0.02 -0.19 -0.04 7.74 7.50 1fnxH17 LEU 127 H 0.11 0.13 0.12 -0.55 8.37 8.19 1fnxH17 LEU 127 HA 0.19 0.13 0.88 -0.75 4.35 4.80 1fnxH17 LEU 127 HB2 0.03 -0.02 0.11 -0.04 1.64 1.71 1fnxH17 LEU 127 HB3 0.02 0.05 -0.18 -0.04 1.64 1.49 1fnxH17 LEU 127 HG 0.26 -0.01 -0.47 -0.04 1.64 1.37 1fnxH17 LEU 127 HD13 0.31 0.01 -0.13 -0.04 0.93 1.07 1fnxH17 LEU 127 HD23 -0.31 0.02 -0.25 -0.04 0.89 0.31 1fnxH17 TYR 128 H 0.20 0.88 0.26 -0.55 8.29 9.08 1fnxH17 TYR 128 HA 0.45 0.16 0.99 -0.75 4.56 5.41 1fnxH17 TYR 128 HB2 0.27 -0.09 0.02 -0.04 3.06 3.22 1fnxH17 TYR 128 HB3 0.13 0.13 0.05 -0.04 2.98 3.25 1fnxH17 TYR 128 HD2 0.19 0.01 -0.07 -0.04 7.15 7.24 1fnxH17 TYR 128 HE2 0.04 0.01 -0.09 -0.04 6.85 6.76 1fnxH17 VAL 129 H -0.27 0.94 0.44 -0.55 8.24 8.80 1fnxH17 VAL 129 HA -0.32 0.36 1.34 -0.75 4.13 4.76 1fnxH17 VAL 129 HB -0.24 -0.14 0.04 -0.04 2.12 1.74 1fnxH17 VAL 129 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.69 1fnxH17 VAL 129 HG23 -0.17 -0.05 -0.33 -0.04 0.95 0.37 1fnxH17 SER 130 H -0.33 1.02 0.49 -0.55 8.46 9.09 1fnxH17 SER 130 HA -0.19 0.09 1.08 -0.75 4.49 4.71 1fnxH17 SER 130 HB2 -0.07 0.00 0.13 -0.04 3.95 3.98 1fnxH17 SER 130 HB3 -0.34 -0.04 -0.03 -0.04 3.93 3.48 1fnxH17 GLY 131 H -0.07 0.14 0.26 -0.55 8.43 8.21 1fnxH17 GLY 131 HA2 -0.04 0.05 0.26 -0.51 4.01 3.77 1fnxH17 GLY 131 HA3 -0.05 0.20 0.82 -0.51 4.01 4.47 1fnxH17 LEU 132 H -0.06 0.05 0.16 -0.55 8.37 7.98 1fnxH17 LEU 132 HA -0.03 0.22 0.84 -0.75 4.35 4.62 1fnxH17 LEU 132 HB2 -0.07 0.03 -0.14 -0.04 1.64 1.42 1fnxH17 LEU 132 HB3 -0.04 -0.00 -0.03 -0.04 1.64 1.52 1fnxH17 LEU 132 HG -0.10 -0.10 -0.34 -0.04 1.64 1.06 1fnxH17 LEU 132 HD13 -0.14 -0.02 -0.17 -0.04 0.93 0.55 1fnxH17 LEU 132 HD23 -0.03 0.04 -0.26 -0.04 0.89 0.60 1fnxH17 PRO 133 HA -0.02 0.17 0.53 -0.51 4.44 4.61 1fnxH17 PRO 133 HB2 -0.01 -0.17 -0.04 -0.04 2.28 2.01 1fnxH17 PRO 133 HB3 -0.01 0.08 0.07 -0.04 2.02 2.12 1fnxH17 PRO 133 HG2 -0.01 0.05 -0.05 -0.04 2.03 1.97 1fnxH17 PRO 133 HG3 -0.01 0.12 0.01 -0.04 2.03 2.10 1fnxH17 PRO 133 HD2 -0.02 0.03 0.00 -0.04 3.68 3.66 1fnxH17 PRO 133 HD3 -0.02 0.21 0.19 -0.04 3.65 3.98 1fnxH17 LYS 134 H -0.01 0.16 0.13 -0.55 8.42 8.15 1fnxH17 LYS 134 HA -0.01 0.13 0.44 -0.75 4.32 4.13 1fnxH17 LYS 134 HB2 -0.01 0.03 0.07 -0.04 1.87 1.92 1fnxH17 LYS 134 HB3 -0.01 0.05 0.11 -0.04 1.79 1.90 1fnxH17 LYS 134 HG2 -0.00 0.04 0.07 -0.04 1.46 1.52 1fnxH17 LYS 134 HG3 -0.01 -0.14 0.07 -0.04 1.46 1.34 1fnxH17 LYS 134 HD2 -0.00 0.01 -0.12 -0.04 1.69 1.54 1fnxH17 LYS 134 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 1fnxH17 LYS 134 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.86 1fnxH17 LYS 134 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.89 1fnxH17 THR 135 H -0.01 0.04 -0.27 -0.55 8.28 7.50 1fnxH17 THR 135 HA -0.01 0.18 0.55 -0.75 4.39 4.37 1fnxH17 THR 135 HB -0.00 0.01 0.16 -0.04 4.32 4.44 1fnxH17 THR 135 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.15 1fnxH17 MET 136 H -0.01 0.41 -0.80 -0.55 8.47 7.53 1fnxH17 MET 136 HA -0.01 0.04 0.50 -0.75 4.52 4.29 1fnxH17 MET 136 HB2 -0.03 0.35 -0.06 -0.04 2.15 2.37 1fnxH17 MET 136 HB3 -0.03 -0.08 -0.03 -0.04 2.03 1.85 1fnxH17 MET 136 HG2 -0.06 -0.00 -0.17 -0.04 2.63 2.36 1fnxH17 MET 136 HG3 -0.04 -0.05 -0.25 -0.04 2.56 2.18 1fnxH17 MET 136 HE3 0.01 -0.03 -0.06 -0.04 2.10 1.97 1fnxH17 SER 137 H -0.00 0.23 0.13 -0.55 8.46 8.27 1fnxH17 SER 137 HA -0.00 0.12 0.60 -0.75 4.49 4.45 1fnxH17 SER 137 HB2 0.00 0.14 0.05 -0.04 3.95 4.10 1fnxH17 SER 137 HB3 0.01 0.02 0.16 -0.04 3.93 4.08 1fnxH17 GLN 138 H -0.00 0.28 0.19 -0.55 8.47 8.39 1fnxH17 GLN 138 HA -0.02 0.07 0.26 -0.75 4.36 3.91 1fnxH17 GLN 138 HB2 0.00 -0.08 0.20 -0.04 2.15 2.24 1fnxH17 GLN 138 HB3 -0.00 0.15 0.01 -0.04 2.02 2.14 1fnxH17 GLN 138 HG2 0.00 -0.13 0.16 -0.04 2.40 2.39 1fnxH17 GLN 138 HG3 -0.00 0.09 0.16 -0.04 2.39 2.59 1fnxH17 GLN 138 HE21 0.00 0.01 0.14 -0.04 6.97 7.08 1fnxH17 GLN 138 HE22 0.00 0.03 0.08 -0.04 7.69 7.77 1fnxH17 LYS 139 H 0.01 0.16 -0.03 -0.55 8.42 7.99 1fnxH17 LYS 139 HA 0.01 0.08 0.36 -0.75 4.32 4.02 1fnxH17 LYS 139 HB2 0.01 0.06 0.02 -0.04 1.87 1.92 1fnxH17 LYS 139 HB3 0.01 0.06 0.11 -0.04 1.79 1.93 1fnxH17 LYS 139 HG2 0.01 -0.10 0.01 -0.04 1.46 1.34 1fnxH17 LYS 139 HG3 0.01 0.05 -0.11 -0.04 1.46 1.37 1fnxH17 LYS 139 HD2 0.01 0.04 -0.02 -0.04 1.69 1.69 1fnxH17 LYS 139 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1fnxH17 LYS 139 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1fnxH17 LYS 139 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1fnxH17 GLU 140 H 0.02 0.06 -0.48 -0.55 8.60 7.65 1fnxH17 GLU 140 HA 0.03 0.04 0.36 -0.75 4.29 3.97 1fnxH17 GLU 140 HB2 0.02 0.06 0.12 -0.04 2.09 2.24 1fnxH17 GLU 140 HB3 0.03 0.05 -0.03 -0.04 1.99 2.00 1fnxH17 GLU 140 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 1fnxH17 GLU 140 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 1fnxH17 MET 141 H 0.03 0.50 -0.22 -0.55 8.47 8.23 1fnxH17 MET 141 HA 0.16 0.04 0.33 -0.75 4.52 4.30 1fnxH17 MET 141 HB2 -0.03 0.20 0.10 -0.04 2.15 2.38 1fnxH17 MET 141 HB3 -0.08 -0.04 -0.05 -0.04 2.03 1.81 1fnxH17 MET 141 HG2 0.01 0.13 -0.09 -0.04 2.63 2.63 1fnxH17 MET 141 HG3 -0.06 -0.07 -0.16 -0.04 2.56 2.23 1fnxH17 MET 141 HE3 -0.13 -0.00 -0.15 -0.04 2.10 1.77 1fnxH17 GLU 142 H 0.03 0.38 -0.30 -0.55 8.60 8.16 1fnxH17 GLU 142 HA 0.00 -0.02 0.36 -0.75 4.29 3.88 1fnxH17 GLU 142 HB2 0.00 0.00 0.14 -0.04 2.09 2.19 1fnxH17 GLU 142 HB3 0.03 0.05 0.15 -0.04 1.99 2.18 1fnxH17 GLU 142 HG2 0.01 0.06 -0.08 -0.04 2.34 2.29 1fnxH17 GLU 142 HG3 -0.03 -0.09 -0.05 -0.04 2.34 2.13 1fnxH17 GLN 143 H 0.05 0.56 0.06 -0.55 8.47 8.60 1fnxH17 GLN 143 HA 0.07 -0.01 0.37 -0.75 4.36 4.03 1fnxH17 GLN 143 HB2 0.04 0.01 0.03 -0.04 2.15 2.19 1fnxH17 GLN 143 HB3 0.04 -0.02 0.10 -0.04 2.02 2.09 1fnxH17 GLN 143 HG2 0.03 -0.08 -0.01 -0.04 2.40 2.31 1fnxH17 GLN 143 HG3 0.05 0.16 0.21 -0.04 2.39 2.77 1fnxH17 GLN 143 HE21 0.07 0.65 0.16 -0.04 6.97 7.80 1fnxH17 GLN 143 HE22 0.04 -0.05 -0.05 -0.04 7.69 7.59 1fnxH17 LEU 144 H 0.12 0.45 -0.49 -0.55 8.37 7.90 1fnxH17 LEU 144 HA 0.10 0.03 0.39 -0.75 4.35 4.12 1fnxH17 LEU 144 HB2 0.11 0.19 0.08 -0.04 1.64 1.98 1fnxH17 LEU 144 HB3 0.26 0.04 0.10 -0.04 1.64 2.00 1fnxH17 LEU 144 HG -0.01 0.01 -0.09 -0.04 1.64 1.51 1fnxH17 LEU 144 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 1fnxH17 LEU 144 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.77 1fnxH17 PHE 145 H 0.39 0.70 0.01 -0.55 8.34 8.88 1fnxH17 PHE 145 HA 0.34 0.13 0.52 -0.75 4.62 4.86 1fnxH17 PHE 145 HB2 -0.06 0.12 0.06 -0.04 3.15 3.22 1fnxH17 PHE 145 HB3 0.12 -0.09 -0.11 -0.04 3.06 2.95 1fnxH17 PHE 145 HD2 0.21 0.08 -0.05 -0.04 7.28 7.48 1fnxH17 PHE 145 HE2 -0.04 -0.00 -0.15 -0.04 7.38 7.15 1fnxH17 PHE 145 HZ -0.10 0.01 -0.18 -0.04 7.32 7.02 1fnxH17 SER 146 H 0.22 0.85 -0.10 -0.55 8.46 8.88 1fnxH17 SER 146 HA 0.25 -0.23 0.40 -0.75 4.49 4.16 1fnxH17 SER 146 HB2 0.09 0.13 -0.02 -0.04 3.95 4.11 1fnxH17 SER 146 HB3 0.10 0.07 0.10 -0.04 3.93 4.16 1fnxH17 GLN 147 H 0.12 0.45 -0.19 -0.55 8.47 8.30 1fnxH17 GLN 147 HA 0.01 0.00 0.34 -0.75 4.36 3.95 1fnxH17 GLN 147 HB2 -0.11 -0.04 0.08 -0.04 2.15 2.04 1fnxH17 GLN 147 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 1fnxH17 GLN 147 HG2 -0.00 0.13 -0.05 -0.04 2.40 2.44 1fnxH17 GLN 147 HG3 -0.51 -0.03 -0.22 -0.04 2.39 1.58 1fnxH17 GLN 147 HE21 0.16 0.72 0.27 -0.04 6.97 8.07 1fnxH17 GLN 147 HE22 0.05 -0.15 0.05 -0.04 7.69 7.59 1fnxH17 TYR 148 H 0.28 0.17 -0.86 -0.55 8.29 7.34 1fnxH17 TYR 148 HA -0.02 0.08 0.54 -0.75 4.56 4.41 1fnxH17 TYR 148 HB2 0.14 0.14 0.11 -0.04 3.06 3.41 1fnxH17 TYR 148 HB3 -0.05 -0.06 0.02 -0.04 2.98 2.85 1fnxH17 TYR 148 HD2 -0.10 0.12 0.09 -0.04 7.15 7.22 1fnxH17 TYR 148 HE2 -0.12 0.01 -0.05 -0.04 6.85 6.65 1fnxH17 GLY 149 H 0.29 0.34 -0.10 -0.55 8.43 8.41 1fnxH17 GLY 149 HA2 0.04 0.03 0.26 -0.51 4.01 3.83 1fnxH17 GLY 149 HA3 -0.15 -0.01 0.41 -0.51 4.01 3.74 1fnxH17 ARG 150 H 0.22 0.82 0.28 -0.55 8.46 9.23 1fnxH17 ARG 150 HA 0.16 -0.06 0.43 -0.75 4.34 4.12 1fnxH17 ARG 150 HB2 0.13 0.05 -0.20 -0.04 1.90 1.84 1fnxH17 ARG 150 HB3 0.11 0.02 0.04 -0.04 1.80 1.93 1fnxH17 ARG 150 HG2 0.07 -0.00 -0.00 -0.04 1.67 1.69 1fnxH17 ARG 150 HG3 0.08 0.05 0.01 -0.04 1.67 1.78 1fnxH17 ARG 150 HD2 0.04 -0.00 -0.04 -0.04 3.22 3.18 1fnxH17 ARG 150 HD3 0.06 -0.00 -0.11 -0.04 3.22 3.13 1fnxH17 ILE 151 H 0.13 0.03 0.01 -0.55 8.25 7.87 1fnxH17 ILE 151 HA -0.06 0.04 0.42 -0.75 4.18 3.82 1fnxH17 ILE 151 HB -0.12 -0.02 -0.21 -0.04 1.89 1.49 1fnxH17 ILE 151 HG12 -1.16 0.04 -0.35 -0.04 1.49 -0.02 1fnxH17 ILE 151 HG13 0.02 -0.05 -0.36 -0.04 1.21 0.78 1fnxH17 ILE 151 HG23 -0.43 -0.05 -0.47 -0.04 0.93 -0.06 1fnxH17 ILE 151 HD13 -0.02 -0.06 -0.03 -0.04 0.88 0.73 1fnxH17 ILE 152 H -0.05 0.80 0.36 -0.55 8.25 8.81 1fnxH17 ILE 152 HA 0.02 0.10 0.60 -0.75 4.18 4.14 1fnxH17 ILE 152 HB -0.02 0.06 0.09 -0.04 1.89 1.98 1fnxH17 ILE 152 HG12 0.07 -0.10 -0.51 -0.04 1.49 0.91 1fnxH17 ILE 152 HG13 0.03 0.01 -0.18 -0.04 1.21 1.02 1fnxH17 ILE 152 HG23 -0.01 -0.03 -0.06 -0.04 0.93 0.79 1fnxH17 ILE 152 HD13 0.05 -0.00 -0.13 -0.04 0.88 0.75 1fnxH17 THR 153 H -0.07 0.32 0.10 -0.55 8.28 8.08 1fnxH17 THR 153 HA -0.03 0.07 0.48 -0.75 4.39 4.16 1fnxH17 THR 153 HB -0.00 0.01 -0.08 -0.04 4.32 4.22 1fnxH17 THR 153 HG23 0.00 0.04 -0.04 -0.04 1.22 1.18 1fnxH17 SER 154 H -0.05 0.17 0.07 -0.55 8.46 8.11 1fnxH17 SER 154 HA -0.11 0.13 0.91 -0.75 4.49 4.67 1fnxH17 SER 154 HB2 -0.14 0.11 -0.00 -0.04 3.95 3.87 1fnxH17 SER 154 HB3 -0.14 -0.04 -0.08 -0.04 3.93 3.63 1fnxH17 ARG 155 H -0.03 0.67 0.33 -0.55 8.46 8.88 1fnxH17 ARG 155 HA 0.00 0.03 0.57 -0.75 4.34 4.19 1fnxH17 ARG 155 HB2 0.04 0.11 -0.39 -0.04 1.90 1.61 1fnxH17 ARG 155 HB3 0.12 -0.03 -0.12 -0.04 1.80 1.73 1fnxH17 ARG 155 HG2 0.07 -0.01 -0.10 -0.04 1.67 1.58 1fnxH17 ARG 155 HG3 0.04 -0.17 0.16 -0.04 1.67 1.66 1fnxH17 ARG 155 HD2 0.02 0.09 0.02 -0.04 3.22 3.32 1fnxH17 ARG 155 HD3 0.02 0.01 -0.03 -0.04 3.22 3.17 1fnxH17 ILE 156 H 0.01 0.20 0.18 -0.55 8.25 8.10 1fnxH17 ILE 156 HA -0.13 0.22 1.15 -0.75 4.18 4.67 1fnxH17 ILE 156 HB -0.03 0.01 0.06 -0.04 1.89 1.88 1fnxH17 ILE 156 HG12 -0.11 0.04 -0.18 -0.04 1.49 1.20 1fnxH17 ILE 156 HG13 -0.08 -0.15 -0.60 -0.04 1.21 0.34 1fnxH17 ILE 156 HG23 -0.09 0.02 -0.23 -0.04 0.93 0.60 1fnxH17 ILE 156 HD13 -0.03 0.02 -0.41 -0.04 0.88 0.41 1fnxH17 LEU 157 H -0.02 0.50 0.29 -0.55 8.37 8.59 1fnxH17 LEU 157 HA 0.07 0.07 0.77 -0.75 4.35 4.51 1fnxH17 LEU 157 HB2 0.12 0.02 0.11 -0.04 1.64 1.85 1fnxH17 LEU 157 HB3 0.38 0.03 0.11 -0.04 1.64 2.13 1fnxH17 LEU 157 HG 0.08 -0.15 0.15 -0.04 1.64 1.68 1fnxH17 LEU 157 HD13 0.16 0.03 -0.02 -0.04 0.93 1.06 1fnxH17 LEU 157 HD23 0.09 0.09 0.21 -0.04 0.89 1.24 1fnxH17 LEU 158 H 0.02 0.22 0.18 -0.55 8.37 8.24 1fnxH17 LEU 158 HA 0.01 -0.14 0.70 -0.75 4.35 4.16 1fnxH17 LEU 158 HB2 -0.01 0.03 -0.20 -0.04 1.64 1.42 1fnxH17 LEU 158 HB3 -0.00 0.06 0.16 -0.04 1.64 1.81 1fnxH17 LEU 158 HG -0.00 0.01 0.04 -0.04 1.64 1.64 1fnxH17 LEU 158 HD13 -0.00 -0.05 0.01 -0.04 0.93 0.85 1fnxH17 LEU 158 HD23 -0.01 -0.01 0.12 -0.04 0.89 0.95 1fnxH17 ASP 159 H 0.01 0.55 0.22 -0.55 8.40 8.63 1fnxH17 ASP 159 HA 0.00 0.26 0.88 -0.75 4.63 5.02 1fnxH17 ASP 159 HB2 0.00 0.09 0.13 -0.04 2.71 2.89 1fnxH17 ASP 159 HB3 0.00 -0.15 0.06 -0.04 2.70 2.57 1fnxH17 GLN 160 H 0.00 0.08 0.09 -0.55 8.47 8.10 1fnxH17 GLN 160 HA 0.00 0.16 0.48 -0.75 4.36 4.24 1fnxH17 GLN 160 HB2 0.00 0.02 -0.33 -0.04 2.15 1.80 1fnxH17 GLN 160 HB3 0.00 0.03 0.08 -0.04 2.02 2.08 1fnxH17 GLN 160 HG2 0.00 0.02 0.10 -0.04 2.40 2.48 1fnxH17 GLN 160 HG3 0.00 0.03 0.09 -0.04 2.39 2.47 1fnxH17 GLN 160 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 1fnxH17 GLN 160 HE22 0.00 0.00 -0.03 -0.04 7.69 7.63 1fnxH17 ALA 161 H -0.00 -0.21 0.03 -0.55 8.40 7.67 1fnxH17 ALA 161 HA -0.00 0.23 0.62 -0.75 4.34 4.43 1fnxH17 ALA 161 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.37 1fnxH17 THR 162 H -0.00 -0.18 0.18 -0.55 8.28 7.73 1fnxH17 THR 162 HA -0.01 0.30 0.95 -0.75 4.39 4.88 1fnxH17 THR 162 HB -0.01 0.08 0.08 -0.04 4.32 4.42 1fnxH17 THR 162 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.11 1fnxH17 GLY 163 H -0.01 -0.28 0.03 -0.55 8.43 7.63 1fnxH17 GLY 163 HA2 -0.01 0.32 0.87 -0.51 4.01 4.68 1fnxH17 GLY 163 HA3 -0.01 -0.06 0.39 -0.51 4.01 3.82 1fnxH17 VAL 164 H 0.00 0.12 0.16 -0.55 8.24 7.97 1fnxH17 VAL 164 HA 0.00 0.16 0.54 -0.75 4.13 4.08 1fnxH17 VAL 164 HB 0.01 -0.04 -0.14 -0.04 2.12 1.91 1fnxH17 VAL 164 HG13 0.01 0.06 0.01 -0.04 0.97 1.01 1fnxH17 VAL 164 HG23 -0.00 0.06 -0.31 -0.04 0.95 0.66 1fnxH17 SER 165 H 0.01 0.14 0.14 -0.55 8.46 8.20 1fnxH17 SER 165 HA 0.01 -0.04 0.69 -0.75 4.49 4.40 1fnxH17 SER 165 HB2 0.01 0.03 -0.00 -0.04 3.95 3.94 1fnxH17 SER 165 HB3 0.00 0.08 0.09 -0.04 3.93 4.05 1fnxH17 ARG 166 H 0.01 0.05 0.19 -0.55 8.46 8.17 1fnxH17 ARG 166 HA 0.02 0.21 0.88 -0.75 4.34 4.69 1fnxH17 ARG 166 HB2 0.05 0.01 0.04 -0.04 1.90 1.95 1fnxH17 ARG 166 HB3 0.05 -0.01 0.03 -0.04 1.80 1.84 1fnxH17 ARG 166 HG2 0.06 -0.04 -0.08 -0.04 1.67 1.58 1fnxH17 ARG 166 HG3 0.03 0.09 -0.01 -0.04 1.67 1.75 1fnxH17 ARG 166 HD2 0.02 0.10 -0.38 -0.04 3.22 2.92 1fnxH17 ARG 166 HD3 0.03 -0.07 -0.96 -0.04 3.22 2.18 1fnxH17 GLY 167 H 0.01 0.62 0.45 -0.55 8.43 8.97 1fnxH17 GLY 167 HA2 -0.03 0.02 0.32 -0.51 4.01 3.81 1fnxH17 GLY 167 HA3 -0.01 0.19 0.90 -0.51 4.01 4.58 1fnxH17 VAL 168 H -0.06 0.23 0.31 -0.55 8.24 8.16 1fnxH17 VAL 168 HA -0.16 0.20 1.00 -0.75 4.13 4.42 1fnxH17 VAL 168 HB -0.10 -0.11 0.05 -0.04 2.12 1.93 1fnxH17 VAL 168 HG13 -0.05 0.02 0.04 -0.04 0.97 0.93 1fnxH17 VAL 168 HG23 0.11 0.01 -0.22 -0.04 0.95 0.80 1fnxH17 GLY 169 H -0.39 0.82 0.41 -0.55 8.43 8.71 1fnxH17 GLY 169 HA2 -0.44 0.12 1.20 -0.51 4.01 4.38 1fnxH17 GLY 169 HA3 -0.31 0.02 0.32 -0.51 4.01 3.53 1fnxH17 PHE 170 H -0.21 0.79 0.49 -0.55 8.34 8.86 1fnxH17 PHE 170 HA -0.12 0.26 1.00 -0.75 4.62 5.01 1fnxH17 PHE 170 HB2 -0.05 -0.06 0.08 -0.04 3.15 3.09 1fnxH17 PHE 170 HB3 -0.02 0.03 0.20 -0.04 3.06 3.22 1fnxH17 PHE 170 HD2 0.05 0.12 0.10 -0.04 7.28 7.52 1fnxH17 PHE 170 HE2 0.18 -0.05 -0.04 -0.04 7.38 7.43 1fnxH17 PHE 170 HZ 0.08 0.00 -0.06 -0.04 7.32 7.29 1fnxH17 ILE 171 H -0.01 0.30 0.19 -0.55 8.25 8.18 1fnxH17 ILE 171 HA -0.28 0.10 0.88 -0.75 4.18 4.13 1fnxH17 ILE 171 HB -0.43 -0.00 0.01 -0.04 1.89 1.43 1fnxH17 ILE 171 HG12 -0.81 -0.11 -0.71 -0.04 1.49 -0.18 1fnxH17 ILE 171 HG13 -2.73 0.07 -0.21 -0.04 1.21 -1.70 1fnxH17 ILE 171 HG23 -0.98 0.00 -0.30 -0.04 0.93 -0.39 1fnxH17 ILE 171 HD13 -0.52 0.05 -0.12 -0.04 0.88 0.25 1fnxH17 ARG 172 H -0.15 0.48 0.08 -0.55 8.46 8.31 1fnxH17 ARG 172 HA 0.01 0.29 0.93 -0.75 4.34 4.81 1fnxH17 ARG 172 HB2 -0.05 0.28 0.31 -0.04 1.90 2.40 1fnxH17 ARG 172 HB3 -0.03 0.02 0.09 -0.04 1.80 1.84 1fnxH17 ARG 172 HG2 0.00 -0.10 -0.03 -0.04 1.67 1.49 1fnxH17 ARG 172 HG3 -0.01 0.04 -0.01 -0.04 1.67 1.65 1fnxH17 ARG 172 HD2 -0.04 0.04 -0.07 -0.04 3.22 3.11 1fnxH17 ARG 172 HD3 -0.03 -0.09 -0.08 -0.04 3.22 2.98 1fnxH17 PHE 173 H 0.17 0.60 0.20 -0.55 8.34 8.77 1fnxH17 PHE 173 HA 0.06 -0.02 0.54 -0.75 4.62 4.44 1fnxH17 PHE 173 HB2 0.10 0.02 -0.03 -0.04 3.15 3.20 1fnxH17 PHE 173 HB3 0.09 -0.08 0.07 -0.04 3.06 3.09 1fnxH17 PHE 173 HD2 0.10 0.19 -0.40 -0.04 7.28 7.12 1fnxH17 PHE 173 HE2 0.24 0.01 -0.33 -0.04 7.38 7.26 1fnxH17 PHE 173 HZ 0.42 0.05 -0.14 -0.04 7.32 7.60 1fnxH17 ASP 174 H 0.33 0.36 0.18 -0.55 8.40 8.72 1fnxH17 ASP 174 HA 0.10 0.07 0.49 -0.75 4.63 4.53 1fnxH17 ASP 174 HB2 0.13 0.21 0.18 -0.04 2.71 3.19 1fnxH17 ASP 174 HB3 0.10 -0.08 0.17 -0.04 2.70 2.85 1fnxH17 LYS 175 H 0.12 0.16 0.10 -0.55 8.42 8.24 1fnxH17 LYS 175 HA 0.06 0.28 0.87 -0.75 4.32 4.78 1fnxH17 LYS 175 HB2 0.04 0.15 -0.04 -0.04 1.87 1.98 1fnxH17 LYS 175 HB3 0.04 -0.13 0.07 -0.04 1.79 1.73 1fnxH17 LYS 175 HG2 0.03 -0.27 0.09 -0.04 1.46 1.26 1fnxH17 LYS 175 HG3 0.03 0.15 0.11 -0.04 1.46 1.71 1fnxH17 LYS 175 HD2 0.02 0.14 0.03 -0.04 1.69 1.85 1fnxH17 LYS 175 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 1fnxH17 LYS 175 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 1fnxH17 LYS 175 HE3 0.01 -0.02 0.06 -0.04 2.99 3.00 1fnxH17 ARG 176 H 0.04 0.30 0.11 -0.55 8.46 8.36 1fnxH17 ARG 176 HA 0.19 0.08 0.42 -0.75 4.34 4.28 1fnxH17 ARG 176 HB2 -0.07 0.21 0.23 -0.04 1.90 2.23 1fnxH17 ARG 176 HB3 -0.06 -0.04 0.13 -0.04 1.80 1.79 1fnxH17 ARG 176 HG2 -0.58 -0.07 0.12 -0.04 1.67 1.09 1fnxH17 ARG 176 HG3 -0.49 0.11 0.12 -0.04 1.67 1.37 1fnxH17 ARG 176 HD2 -0.11 -0.06 -0.18 -0.04 3.22 2.83 1fnxH17 ARG 176 HD3 -0.87 0.01 -0.01 -0.04 3.22 2.30 1fnxH17 ILE 177 H 0.04 0.14 -0.09 -0.55 8.25 7.79 1fnxH17 ILE 177 HA 0.09 0.07 0.40 -0.75 4.18 3.99 1fnxH17 ILE 177 HB 0.02 0.01 0.04 -0.04 1.89 1.93 1fnxH17 ILE 177 HG12 0.02 -0.06 0.10 -0.04 1.49 1.50 1fnxH17 ILE 177 HG13 0.02 0.08 0.04 -0.04 1.21 1.30 1fnxH17 ILE 177 HG23 0.02 0.02 -0.03 -0.04 0.93 0.91 1fnxH17 ILE 177 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 1fnxH17 GLU 178 H 0.02 0.09 -0.38 -0.55 8.60 7.78 1fnxH17 GLU 178 HA -0.07 0.10 0.42 -0.75 4.29 3.98 1fnxH17 GLU 178 HB2 -0.02 -0.09 0.16 -0.04 2.09 2.09 1fnxH17 GLU 178 HB3 -0.13 0.04 0.13 -0.04 1.99 2.00 1fnxH17 GLU 178 HG2 -0.17 0.22 0.14 -0.04 2.34 2.49 1fnxH17 GLU 178 HG3 -0.21 0.08 0.15 -0.04 2.34 2.31 1fnxH17 ALA 179 H 0.03 0.33 -0.20 -0.55 8.40 8.01 1fnxH17 ALA 179 HA -0.30 0.07 0.39 -0.75 4.34 3.75 1fnxH17 ALA 179 HB3 0.32 0.00 -0.01 -0.04 1.41 1.68 1fnxH17 GLU 180 H 0.27 0.89 0.06 -0.55 8.60 9.28 1fnxH17 GLU 180 HA -0.04 -0.02 0.40 -0.75 4.29 3.88 1fnxH17 GLU 180 HB2 0.43 0.01 0.05 -0.04 2.09 2.54 1fnxH17 GLU 180 HB3 0.14 0.05 0.19 -0.04 1.99 2.32 1fnxH17 GLU 180 HG2 0.12 0.02 -0.07 -0.04 2.34 2.37 1fnxH17 GLU 180 HG3 0.24 -0.03 0.06 -0.04 2.34 2.58 1fnxH17 GLU 181 H 0.02 0.74 -0.03 -0.55 8.60 8.78 1fnxH17 GLU 181 HA -0.00 -0.01 0.40 -0.75 4.29 3.92 1fnxH17 GLU 181 HB2 -0.01 0.17 0.20 -0.04 2.09 2.40 1fnxH17 GLU 181 HB3 -0.02 0.07 0.01 -0.04 1.99 2.01 1fnxH17 GLU 181 HG2 0.01 -0.04 0.07 -0.04 2.34 2.34 1fnxH17 GLU 181 HG3 0.01 -0.04 0.05 -0.04 2.34 2.31 1fnxH17 ALA 182 H -0.10 0.44 -0.27 -0.55 8.40 7.93 1fnxH17 ALA 182 HA -0.05 0.01 0.38 -0.75 4.34 3.93 1fnxH17 ALA 182 HB3 -0.16 0.05 0.08 -0.04 1.41 1.35 1fnxH17 ILE 183 H -0.12 1.00 -0.04 -0.55 8.25 8.54 1fnxH17 ILE 183 HA -0.09 -0.01 0.41 -0.75 4.18 3.74 1fnxH17 ILE 183 HB -0.20 0.18 0.32 -0.04 1.89 2.14 1fnxH17 ILE 183 HG12 -0.26 0.11 -0.12 -0.04 1.49 1.17 1fnxH17 ILE 183 HG13 -0.35 0.15 -0.07 -0.04 1.21 0.91 1fnxH17 ILE 183 HG23 -0.13 -0.01 0.05 -0.04 0.93 0.79 1fnxH17 ILE 183 HD13 -1.35 -0.08 -0.07 -0.04 0.88 -0.66 1fnxH17 LYS 184 H -0.06 0.49 -0.01 -0.55 8.42 8.29 1fnxH17 LYS 184 HA -0.04 -0.01 0.45 -0.75 4.32 3.97 1fnxH17 LYS 184 HB2 -0.01 -0.08 0.13 -0.04 1.87 1.87 1fnxH17 LYS 184 HB3 -0.02 0.09 0.17 -0.04 1.79 2.00 1fnxH17 LYS 184 HG2 -0.00 -0.07 -0.00 -0.04 1.46 1.34 1fnxH17 LYS 184 HG3 -0.01 0.07 -0.26 -0.04 1.46 1.22 1fnxH17 LYS 184 HD2 -0.01 -0.03 0.08 -0.04 1.69 1.68 1fnxH17 LYS 184 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.58 1fnxH17 LYS 184 HE2 -0.01 0.06 -0.05 -0.04 2.99 2.94 1fnxH17 LYS 184 HE3 -0.02 0.06 0.12 -0.04 2.99 3.11 1fnxH17 GLY 185 H -0.04 0.59 -0.08 -0.55 8.43 8.35 1fnxH17 GLY 185 HA2 -0.01 -0.04 0.42 -0.51 4.01 3.87 1fnxH17 GLY 185 HA3 -0.00 -0.03 0.33 -0.51 4.01 3.79 1fnxH17 LEU 186 H -0.14 0.80 -0.10 -0.55 8.37 8.38 1fnxH17 LEU 186 HA -0.21 0.03 0.60 -0.75 4.35 4.02 1fnxH17 LEU 186 HB2 -0.23 0.14 0.07 -0.04 1.64 1.58 1fnxH17 LEU 186 HB3 -0.28 -0.13 -0.11 -0.04 1.64 1.07 1fnxH17 LEU 186 HG -0.91 0.02 -0.05 -0.04 1.64 0.67 1fnxH17 LEU 186 HD13 -1.06 -0.04 -0.12 -0.04 0.93 -0.34 1fnxH17 LEU 186 HD23 -0.81 -0.01 -0.06 -0.04 0.89 -0.02 1fnxH17 ASN 187 H -0.09 0.84 0.19 -0.55 8.53 8.92 1fnxH17 ASN 187 HA -0.06 -0.19 0.38 -0.75 4.76 4.13 1fnxH17 ASN 187 HB2 -0.05 0.21 0.25 -0.04 2.88 3.24 1fnxH17 ASN 187 HB3 -0.04 -0.11 0.01 -0.04 2.79 2.61 1fnxH17 ASN 187 HD21 -0.05 -0.03 -0.15 -0.04 7.03 6.76 1fnxH17 ASN 187 HD22 -0.05 -0.08 -0.12 -0.04 7.74 7.44 1fnxH17 GLY 188 H -0.05 0.40 0.21 -0.55 8.43 8.44 1fnxH17 GLY 188 HA2 -0.03 0.14 0.98 -0.51 4.01 4.59 1fnxH17 GLY 188 HA3 -0.03 -0.04 0.46 -0.51 4.01 3.88 1fnxH17 GLN 189 H -0.02 0.15 0.00 -0.55 8.47 8.06 1fnxH17 GLN 189 HA -0.02 0.08 0.49 -0.75 4.36 4.16 1fnxH17 GLN 189 HB2 -0.01 0.01 0.07 -0.04 2.15 2.18 1fnxH17 GLN 189 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 1fnxH17 GLN 189 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.33 1fnxH17 GLN 189 HG3 -0.01 -0.01 -0.02 -0.04 2.39 2.31 1fnxH17 GLN 189 HE21 -0.01 -0.00 -0.60 -0.04 6.97 6.33 1fnxH17 GLN 189 HE22 -0.00 -0.05 -0.34 -0.04 7.69 7.25 1fnxH17 LYS 190 H -0.01 0.16 0.12 -0.55 8.42 8.13 1fnxH17 LYS 190 HA -0.01 0.20 0.86 -0.75 4.32 4.62 1fnxH17 LYS 190 HB2 -0.01 0.06 -0.16 -0.04 1.87 1.72 1fnxH17 LYS 190 HB3 -0.01 -0.00 -0.16 -0.04 1.79 1.58 1fnxH17 LYS 190 HG2 -0.01 -0.08 -0.39 -0.04 1.46 0.94 1fnxH17 LYS 190 HG3 -0.01 -0.06 -0.02 -0.04 1.46 1.33 1fnxH17 LYS 190 HD2 -0.00 0.14 -0.48 -0.04 1.69 1.30 1fnxH17 LYS 190 HD3 -0.00 -0.28 -0.95 -0.04 1.68 0.41 1fnxH17 LYS 190 HE2 0.00 0.25 -0.26 -0.04 2.99 2.95 1fnxH17 LYS 190 HE3 -0.00 -0.17 -0.16 -0.04 2.99 2.62 1fnxH17 PRO 191 HA -0.00 0.13 0.41 -0.51 4.44 4.47 1fnxH17 PRO 191 HB2 -0.00 -0.14 0.15 -0.04 2.28 2.25 1fnxH17 PRO 191 HB3 -0.00 0.08 0.08 -0.04 2.02 2.14 1fnxH17 PRO 191 HG2 -0.00 -0.04 -0.09 -0.04 2.03 1.86 1fnxH17 PRO 191 HG3 -0.00 0.07 0.03 -0.04 2.03 2.09 1fnxH17 PRO 191 HD2 -0.00 0.13 0.04 -0.04 3.68 3.81 1fnxH17 PRO 191 HD3 -0.00 0.20 0.13 -0.04 3.65 3.94 1fnxH17 LEU 192 H 0.00 0.11 0.13 -0.55 8.37 8.06 1fnxH17 LEU 192 HA 0.00 0.17 0.42 -0.75 4.35 4.19 1fnxH17 LEU 192 HB2 0.00 -0.05 0.16 -0.04 1.64 1.71 1fnxH17 LEU 192 HB3 0.00 0.02 -0.01 -0.04 1.64 1.61 1fnxH17 LEU 192 HG 0.00 0.04 0.10 -0.04 1.64 1.74 1fnxH17 LEU 192 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1fnxH17 LEU 192 HD23 0.00 -0.00 0.03 -0.04 0.89 0.87 1fnxH17 GLY 193 H -0.00 -0.02 -0.40 -0.55 8.43 7.47 1fnxH17 GLY 193 HA2 -0.00 0.09 0.43 -0.51 4.01 4.01 1fnxH17 GLY 193 HA3 -0.00 -0.03 0.31 -0.51 4.01 3.77 1fnxH17 ALA 194 H -0.00 0.70 -0.47 -0.55 8.40 8.09 1fnxH17 ALA 194 HA -0.00 -0.03 0.31 -0.75 4.34 3.86 1fnxH17 ALA 194 HB3 -0.00 0.00 -0.18 -0.04 1.41 1.19 1fnxH17 ALA 195 H -0.00 0.07 0.07 -0.55 8.40 7.99 1fnxH17 ALA 195 HA 0.00 0.20 0.81 -0.75 4.34 4.60 1fnxH17 ALA 195 HB3 0.00 -0.00 0.09 -0.04 1.41 1.46 1fnxH17 GLU 196 H -0.00 0.09 0.13 -0.55 8.60 8.27 1fnxH17 GLU 196 HA -0.00 0.25 0.86 -0.75 4.29 4.65 1fnxH17 GLU 196 HB2 0.00 -0.05 -0.12 -0.04 2.09 1.88 1fnxH17 GLU 196 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.96 1fnxH17 GLU 196 HG2 0.00 -0.09 -0.02 -0.04 2.34 2.19 1fnxH17 GLU 196 HG3 -0.01 0.22 -0.05 -0.04 2.34 2.46 1fnxH17 PRO 197 HA -0.02 0.12 0.64 -0.51 4.44 4.67 1fnxH17 PRO 197 HB2 -0.02 0.61 0.25 -0.04 2.28 3.08 1fnxH17 PRO 197 HB3 -0.01 -0.03 -0.08 -0.04 2.02 1.85 1fnxH17 PRO 197 HG2 -0.02 0.09 -0.16 -0.04 2.03 1.91 1fnxH17 PRO 197 HG3 -0.01 -0.23 0.11 -0.04 2.03 1.85 1fnxH17 PRO 197 HD2 -0.01 0.07 0.10 -0.04 3.68 3.80 1fnxH17 PRO 197 HD3 -0.01 0.21 0.14 -0.04 3.65 3.96 1fnxH17 ILE 198 H -0.03 0.25 0.23 -0.55 8.25 8.14 1fnxH17 ILE 198 HA -0.05 0.19 0.73 -0.75 4.18 4.29 1fnxH17 ILE 198 HB -0.05 -0.02 0.02 -0.04 1.89 1.80 1fnxH17 ILE 198 HG12 -0.03 -0.03 0.20 -0.04 1.49 1.59 1fnxH17 ILE 198 HG13 -0.04 0.15 0.45 -0.04 1.21 1.73 1fnxH17 ILE 198 HG23 -0.03 -0.00 0.07 -0.04 0.93 0.93 1fnxH17 ILE 198 HD13 -0.05 0.01 0.05 -0.04 0.88 0.85 1fnxH17 THR 199 H -0.09 0.84 0.41 -0.55 8.28 8.89 1fnxH17 THR 199 HA -0.07 0.10 0.92 -0.75 4.39 4.59 1fnxH17 THR 199 HB -0.14 -0.10 0.09 -0.04 4.32 4.13 1fnxH17 THR 199 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.03 1fnxH17 VAL 200 H -0.07 0.24 0.06 -0.55 8.24 7.92 1fnxH17 VAL 200 HA -0.14 0.23 0.96 -0.75 4.13 4.44 1fnxH17 VAL 200 HB 0.09 0.01 -0.16 -0.04 2.12 2.02 1fnxH17 VAL 200 HG13 -0.02 0.03 0.02 -0.04 0.97 0.95 1fnxH17 VAL 200 HG23 0.13 -0.01 -0.22 -0.04 0.95 0.81 1fnxH17 LYS 201 H -0.09 0.81 0.27 -0.55 8.42 8.85 1fnxH17 LYS 201 HA -0.17 0.19 0.90 -0.75 4.32 4.49 1fnxH17 LYS 201 HB2 0.01 -0.03 -0.14 -0.04 1.87 1.66 1fnxH17 LYS 201 HB3 0.13 0.05 -0.08 -0.04 1.79 1.85 1fnxH17 LYS 201 HG2 0.08 -0.03 0.09 -0.04 1.46 1.56 1fnxH17 LYS 201 HG3 -0.04 0.06 0.10 -0.04 1.46 1.54 1fnxH17 LYS 201 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 1fnxH17 LYS 201 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.62 1fnxH17 LYS 201 HE2 0.10 0.00 -0.03 -0.04 2.99 3.02 1fnxH17 LYS 201 HE3 0.10 0.00 -0.00 -0.04 2.99 3.05 1fnxH17 PHE 202 H -0.09 0.15 0.13 -0.55 8.34 7.99 1fnxH17 PHE 202 HA 0.11 0.07 0.54 -0.75 4.62 4.59 1fnxH17 PHE 202 HB2 0.06 -0.00 0.12 -0.04 3.15 3.28 1fnxH17 PHE 202 HB3 0.06 0.08 0.01 -0.04 3.06 3.17 1fnxH17 PHE 202 HD2 0.06 0.15 0.08 -0.04 7.28 7.53 1fnxH17 PHE 202 HE2 0.06 -0.03 -0.00 -0.04 7.38 7.36 1fnxH17 PHE 202 HZ 0.03 0.09 0.05 -0.04 7.32 7.45 1fnxH17 ALA 203 H 0.26 0.13 0.12 -0.55 8.40 8.37 1fnxH17 ALA 203 HA 0.15 0.02 0.35 -0.75 4.34 4.11 1fnxH17 ALA 203 HB3 0.05 -0.01 0.00 -0.04 1.41 1.42 1fnxH17 ASN 204 H -0.01 0.13 0.14 -0.55 8.53 8.24 1fnxH17 ASN 204 HA 0.04 0.18 0.36 -0.75 4.76 4.59 1fnxH17 ASN 204 HB2 -0.05 -0.04 0.05 -0.04 2.88 2.80 1fnxH17 ASN 204 HB3 -0.00 0.00 0.06 -0.04 2.79 2.81 1fnxH17 ASN 204 HD21 0.06 0.02 -0.03 -0.04 7.03 7.04 1fnxH17 ASN 204 HD22 0.08 -0.00 -0.03 -0.04 7.74 7.74 1fnxH17 ASN 205 H -0.03 -0.06 -0.55 -0.55 8.53 7.34 1fnxH17 ASN 205 HA -0.04 0.02 0.30 -0.75 4.76 4.28 1fnxH17 ASN 205 HB2 -0.07 -0.05 0.03 -0.04 2.88 2.75 1fnxH17 ASN 205 HB3 -0.03 0.06 0.01 -0.04 2.79 2.78 1fnxH17 ASN 205 HD21 -0.07 -0.02 -0.02 -0.04 7.03 6.88 1fnxH17 ASN 205 HD22 -0.04 0.01 -0.03 -0.04 7.74 7.64 1fnxH17 PRO 206 HA -0.01 0.02 0.40 -0.51 4.44 4.34 1fnxH17 PRO 206 HB2 -0.01 0.04 0.17 -0.04 2.28 2.44 1fnxH17 PRO 206 HB3 -0.01 -0.03 0.06 -0.04 2.02 2.00 1fnxH17 PRO 206 HG2 0.00 0.11 -0.04 -0.04 2.03 2.06 1fnxH17 PRO 206 HG3 -0.01 -0.04 0.01 -0.04 2.03 1.95 1fnxH17 PRO 206 HD2 0.01 0.35 -0.34 -0.04 3.68 3.66 1fnxH17 PRO 206 HD3 -0.01 -0.01 -0.01 -0.04 3.65 3.58 1fnxH17 SER 207 H -0.01 0.58 -0.08 -0.55 8.46 8.41 1fnxH17 SER 207 HA 0.00 0.15 0.73 -0.75 4.49 4.61 1fnxH17 SER 207 HB2 0.00 0.33 0.07 -0.04 3.95 4.31 1fnxH17 SER 207 HB3 -0.00 -0.08 0.04 -0.04 3.93 3.84 1fnxH17 GLN 208 H -0.01 0.08 0.04 -0.55 8.47 8.03 1fnxH17 GLN 208 HA -0.00 0.22 0.54 -0.75 4.36 4.36 1fnxH17 GLN 208 HB2 -0.00 -0.01 -0.21 -0.04 2.15 1.88 1fnxH17 GLN 208 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.01 1fnxH17 GLN 208 HG2 -0.00 -0.03 0.00 -0.04 2.40 2.33 1fnxH17 GLN 208 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.38 1fnxH17 GLN 208 HE21 0.00 0.00 -0.01 -0.04 6.97 6.93 1fnxH17 GLN 208 HE22 -0.00 -0.05 -0.04 -0.04 7.69 7.57