============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 23 1.000 32.789 -2.732 5.244 -99.200 -91.000 HIS 27 0.900 29.922 11.614 4.534 -99.200 -91.000 PHE 28 1.000 22.932 8.925 6.878 -99.200 -91.000 HIS 30 0.900 18.067 13.278 5.583 -99.200 -91.000 PHE 40 1.000 35.719 -1.686 -6.917 -99.200 -91.000 HIS 52 0.900 37.824 -12.729 4.127 -99.200 -91.000 PHE 54 1.000 34.422 -7.995 2.636 -99.200 -91.000 TRP 57 1.040 31.750 -4.008 -9.068 -99.200 -91.000 TRP6 57 1.020 31.880 -1.954 -10.253 -99.200 -91.000 PHE 65 1.000 20.052 3.110 -13.538 -99.200 -91.000 HIS 66 0.900 15.132 -3.234 -11.358 -99.200 -91.000 TYR 72 0.840 27.608 -3.583 -12.394 -99.200 -91.000 TYR 73 0.840 22.712 -11.210 -10.895 -99.200 -91.000 TYR 83 0.840 14.529 -6.073 5.328 -99.200 -91.000 PHE 91 1.000 11.035 -9.477 4.399 -99.200 -91.000 TYR 92 0.840 5.662 -7.960 0.794 -99.200 -91.000 TRP 97 1.040 16.475 -6.976 -6.320 -99.200 -91.000 TRP6 97 1.020 17.780 -6.862 -8.312 -99.200 -91.000 HIS 104 0.900 18.570 -15.607 -14.409 -99.200 -91.000 TYR 134 0.840 13.102 -14.507 2.167 -99.200 -91.000 PHE 157 1.000 30.113 -5.054 3.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fg5A1 ILE 3 HA 0.00 -0.10 0.18 -0.75 4.18 3.51 2fg5A1 ILE 3 HB -0.00 -0.00 0.02 -0.04 1.89 1.86 2fg5A1 ILE 3 HG12 0.00 -0.04 -0.05 -0.04 1.49 1.36 2fg5A1 ILE 3 HG13 0.00 0.00 0.01 -0.04 1.21 1.18 2fg5A1 ILE 3 HG23 -0.01 -0.03 -0.26 -0.04 0.93 0.59 2fg5A1 ILE 3 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 2fg5A1 ARG 4 H -0.04 0.50 0.14 -0.55 8.46 8.51 2fg5A1 ARG 4 HA -0.06 0.13 0.95 -0.75 4.34 4.61 2fg5A1 ARG 4 HB2 -0.07 -0.00 -0.01 -0.04 1.90 1.78 2fg5A1 ARG 4 HB3 -0.28 -0.00 0.20 -0.04 1.80 1.67 2fg5A1 ARG 4 HG2 -0.21 0.02 -0.15 -0.04 1.67 1.29 2fg5A1 ARG 4 HG3 -0.09 0.00 0.05 -0.04 1.67 1.60 2fg5A1 ARG 4 HD2 -0.05 -0.01 -0.04 -0.04 3.22 3.09 2fg5A1 ARG 4 HD3 -0.16 0.01 -0.07 -0.04 3.22 2.95 2fg5A1 GLU 5 H -0.05 0.18 0.07 -0.55 8.60 8.26 2fg5A1 GLU 5 HA -0.05 0.17 0.61 -0.75 4.29 4.26 2fg5A1 GLU 5 HB2 0.01 0.00 0.14 -0.04 2.09 2.19 2fg5A1 GLU 5 HB3 0.04 0.01 -0.02 -0.04 1.99 1.98 2fg5A1 GLU 5 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.25 2fg5A1 GLU 5 HG3 0.00 0.02 -0.05 -0.04 2.34 2.27 2fg5A1 LEU 6 H -0.07 0.71 0.31 -0.55 8.37 8.78 2fg5A1 LEU 6 HA 0.00 0.17 0.97 -0.75 4.35 4.74 2fg5A1 LEU 6 HB2 -0.25 -0.07 -0.01 -0.04 1.64 1.26 2fg5A1 LEU 6 HB3 0.04 0.01 -0.09 -0.04 1.64 1.55 2fg5A1 LEU 6 HG -0.37 0.09 -0.41 -0.04 1.64 0.91 2fg5A1 LEU 6 HD13 -0.39 -0.01 -0.15 -0.04 0.93 0.34 2fg5A1 LEU 6 HD23 -0.11 0.06 -0.07 -0.04 0.89 0.72 2fg5A1 LYS 7 H 0.11 0.21 0.21 -0.55 8.42 8.40 2fg5A1 LYS 7 HA 0.24 0.18 0.86 -0.75 4.32 4.85 2fg5A1 LYS 7 HB2 0.19 -0.01 0.16 -0.04 1.87 2.17 2fg5A1 LYS 7 HB3 0.17 0.00 0.33 -0.04 1.79 2.26 2fg5A1 LYS 7 HG2 0.29 0.04 -0.14 -0.04 1.46 1.61 2fg5A1 LYS 7 HG3 0.46 0.05 0.10 -0.04 1.46 2.02 2fg5A1 LYS 7 HD2 0.34 -0.11 0.00 -0.04 1.69 1.88 2fg5A1 LYS 7 HD3 0.19 0.10 -0.04 -0.04 1.68 1.89 2fg5A1 LYS 7 HE2 0.17 0.27 -0.05 -0.04 2.99 3.34 2fg5A1 LYS 7 HE3 0.40 -0.11 -0.01 -0.04 2.99 3.23 2fg5A1 VAL 8 H 0.26 0.72 0.44 -0.55 8.24 9.10 2fg5A1 VAL 8 HA 0.18 0.37 0.99 -0.75 4.13 4.92 2fg5A1 VAL 8 HB 0.22 -0.08 -0.04 -0.04 2.12 2.18 2fg5A1 VAL 8 HG13 0.11 -0.02 -0.25 -0.04 0.97 0.76 2fg5A1 VAL 8 HG23 0.41 0.03 -0.28 -0.04 0.95 1.07 2fg5A1 CYS 9 H 0.14 0.49 0.36 -0.55 8.50 8.93 2fg5A1 CYS 9 HA 0.21 0.22 1.15 -0.75 4.58 5.41 2fg5A1 CYS 9 HB2 0.18 0.00 -0.02 -0.04 2.97 3.08 2fg5A1 CYS 9 HB3 0.26 0.00 -0.14 -0.04 2.97 3.05 2fg5A1 LEU 10 H 0.04 0.63 0.38 -0.55 8.37 8.87 2fg5A1 LEU 10 HA -0.07 0.33 1.18 -0.75 4.35 5.04 2fg5A1 LEU 10 HB2 -0.03 -0.07 0.24 -0.04 1.64 1.74 2fg5A1 LEU 10 HB3 -0.08 -0.08 0.01 -0.04 1.64 1.45 2fg5A1 LEU 10 HG -0.05 0.08 -0.01 -0.04 1.64 1.61 2fg5A1 LEU 10 HD13 0.05 -0.02 -0.31 -0.04 0.93 0.61 2fg5A1 LEU 10 HD23 -0.02 -0.06 -0.04 -0.04 0.89 0.73 2fg5A1 LEU 11 H -0.20 0.87 0.45 -0.55 8.37 8.95 2fg5A1 LEU 11 HA -0.65 0.16 0.99 -0.75 4.35 4.10 2fg5A1 LEU 11 HB2 -0.44 -0.01 0.02 -0.04 1.64 1.17 2fg5A1 LEU 11 HB3 -1.58 -0.03 0.01 -0.04 1.64 0.00 2fg5A1 LEU 11 HG -0.17 -0.02 -0.43 -0.04 1.64 0.97 2fg5A1 LEU 11 HD13 -0.05 0.02 -0.14 -0.04 0.93 0.71 2fg5A1 LEU 11 HD23 -0.33 0.03 -0.12 -0.04 0.89 0.44 2fg5A1 GLY 12 H -0.74 0.31 0.19 -0.55 8.43 7.64 2fg5A1 GLY 12 HA2 -0.14 0.04 0.38 -0.51 4.01 3.78 2fg5A1 GLY 12 HA3 -0.10 0.11 0.66 -0.51 4.01 4.17 2fg5A1 ASP 13 H 0.18 0.16 0.19 -0.55 8.40 8.38 2fg5A1 ASP 13 HA 0.32 0.17 0.43 -0.75 4.63 4.80 2fg5A1 ASP 13 HB2 0.20 0.01 0.20 -0.04 2.71 3.08 2fg5A1 ASP 13 HB3 0.13 0.04 0.05 -0.04 2.70 2.88 2fg5A1 THR 14 H 0.16 0.15 0.10 -0.55 8.28 8.15 2fg5A1 THR 14 HA 0.07 -0.01 0.55 -0.75 4.39 4.25 2fg5A1 THR 14 HB 0.08 0.06 0.04 -0.04 4.32 4.46 2fg5A1 THR 14 HG23 0.05 0.01 0.03 -0.04 1.22 1.28 2fg5A1 GLY 15 H 0.02 0.09 0.16 -0.55 8.43 8.16 2fg5A1 GLY 15 HA2 0.00 0.06 0.32 -0.51 4.01 3.88 2fg5A1 GLY 15 HA3 0.02 0.18 0.36 -0.51 4.01 4.06 2fg5A1 VAL 16 H 0.03 0.30 -0.61 -0.55 8.24 7.42 2fg5A1 VAL 16 HA 0.01 0.10 0.26 -0.75 4.13 3.74 2fg5A1 VAL 16 HB -0.00 0.02 -0.41 -0.04 2.12 1.69 2fg5A1 VAL 16 HG13 0.07 0.03 -0.09 -0.04 0.97 0.94 2fg5A1 VAL 16 HG23 0.01 0.13 -0.12 -0.04 0.95 0.93 2fg5A1 GLY 17 H -0.01 -0.06 -0.17 -0.55 8.43 7.65 2fg5A1 GLY 17 HA2 0.00 0.03 0.15 -0.51 4.01 3.68 2fg5A1 GLY 17 HA3 0.00 0.21 0.78 -0.51 4.01 4.49 2fg5A1 LYS 18 H -0.02 0.06 0.02 -0.55 8.42 7.92 2fg5A1 LYS 18 HA -0.03 0.14 0.31 -0.75 4.32 3.98 2fg5A1 LYS 18 HB2 -0.04 -0.05 0.07 -0.04 1.87 1.81 2fg5A1 LYS 18 HB3 -0.05 0.11 -0.04 -0.04 1.79 1.76 2fg5A1 LYS 18 HG2 -0.07 0.08 -0.14 -0.04 1.46 1.28 2fg5A1 LYS 18 HG3 -0.04 -0.16 -0.07 -0.04 1.46 1.15 2fg5A1 LYS 18 HD2 -0.13 0.09 -0.36 -0.04 1.69 1.25 2fg5A1 LYS 18 HD3 -0.13 0.00 -0.40 -0.04 1.68 1.11 2fg5A1 LYS 18 HE2 -0.05 -0.07 -0.01 -0.04 2.99 2.82 2fg5A1 LYS 18 HE3 -0.06 0.20 -0.12 -0.04 2.99 2.96 2fg5A1 SER 19 H -0.03 0.07 -0.12 -0.55 8.46 7.84 2fg5A1 SER 19 HA -0.02 0.15 0.37 -0.75 4.49 4.23 2fg5A1 SER 19 HB2 -0.03 0.00 -0.06 -0.04 3.95 3.81 2fg5A1 SER 19 HB3 -0.03 0.10 -0.03 -0.04 3.93 3.92 2fg5A1 SER 20 H 0.00 -0.03 -0.50 -0.55 8.46 7.40 2fg5A1 SER 20 HA 0.03 0.14 0.37 -0.75 4.49 4.27 2fg5A1 SER 20 HB2 0.08 0.03 0.09 -0.04 3.95 4.10 2fg5A1 SER 20 HB3 0.23 -0.03 -0.02 -0.04 3.93 4.06 2fg5A1 ILE 21 H 0.03 0.65 -0.15 -0.55 8.25 8.23 2fg5A1 ILE 21 HA 0.06 -0.06 0.39 -0.75 4.18 3.82 2fg5A1 ILE 21 HB 0.01 0.16 0.11 -0.04 1.89 2.14 2fg5A1 ILE 21 HG12 -0.02 -0.13 -0.05 -0.04 1.49 1.25 2fg5A1 ILE 21 HG13 -0.00 0.11 0.02 -0.04 1.21 1.30 2fg5A1 ILE 21 HG23 0.05 0.00 -0.20 -0.04 0.93 0.73 2fg5A1 ILE 21 HD13 -0.07 -0.01 -0.15 -0.04 0.88 0.61 2fg5A1 VAL 22 H 0.04 0.46 -0.13 -0.55 8.24 8.06 2fg5A1 VAL 22 HA 0.11 0.05 0.34 -0.75 4.13 3.88 2fg5A1 VAL 22 HB -0.01 0.03 0.06 -0.04 2.12 2.16 2fg5A1 VAL 22 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.72 2fg5A1 VAL 22 HG23 0.03 0.06 -0.04 -0.04 0.95 0.96 2fg5A1 CYS 23 H 0.02 0.57 -0.18 -0.55 8.50 8.36 2fg5A1 CYS 23 HA 0.01 -0.00 0.36 -0.75 4.58 4.19 2fg5A1 CYS 23 HB2 0.01 0.00 0.09 -0.04 2.97 3.02 2fg5A1 CYS 23 HB3 0.03 0.00 0.16 -0.04 2.97 3.12 2fg5A1 ARG 24 H 0.08 0.39 -0.34 -0.55 8.46 8.04 2fg5A1 ARG 24 HA 0.08 -0.02 0.61 -0.75 4.34 4.25 2fg5A1 ARG 24 HB2 0.09 0.06 0.11 -0.04 1.90 2.12 2fg5A1 ARG 24 HB3 0.09 0.02 0.21 -0.04 1.80 2.08 2fg5A1 ARG 24 HG2 0.04 -0.17 0.00 -0.04 1.67 1.51 2fg5A1 ARG 24 HG3 0.10 -0.00 -0.35 -0.04 1.67 1.37 2fg5A1 ARG 24 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.14 2fg5A1 ARG 24 HD3 0.05 -0.06 0.06 -0.04 3.22 3.23 2fg5A1 PHE 25 H 0.19 0.62 -0.02 -0.55 8.34 8.57 2fg5A1 PHE 25 HA -0.07 -0.05 0.28 -0.75 4.62 4.02 2fg5A1 PHE 25 HB2 -0.04 -0.04 0.04 -0.04 3.15 3.07 2fg5A1 PHE 25 HB3 -0.24 0.06 0.14 -0.04 3.06 2.98 2fg5A1 PHE 25 HD2 -0.48 -0.07 -0.13 -0.04 7.28 6.56 2fg5A1 PHE 25 HE2 -0.54 -0.01 -0.06 -0.04 7.38 6.72 2fg5A1 PHE 25 HZ -0.32 0.04 -0.10 -0.04 7.32 6.91 2fg5A1 VAL 26 H -0.04 0.68 -0.06 -0.55 8.24 8.27 2fg5A1 VAL 26 HA -0.41 0.09 0.35 -0.75 4.13 3.40 2fg5A1 VAL 26 HB -0.11 -0.03 0.03 -0.04 2.12 1.97 2fg5A1 VAL 26 HG13 -0.16 0.01 -0.08 -0.04 0.97 0.70 2fg5A1 VAL 26 HG23 -0.18 -0.02 -0.14 -0.04 0.95 0.57 2fg5A1 GLN 27 H -0.04 0.28 -0.09 -0.55 8.47 8.07 2fg5A1 GLN 27 HA -0.06 0.18 0.69 -0.75 4.36 4.42 2fg5A1 GLN 27 HB2 0.04 0.14 0.08 -0.04 2.15 2.38 2fg5A1 GLN 27 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 2fg5A1 GLN 27 HG2 -0.06 0.04 -0.09 -0.04 2.40 2.25 2fg5A1 GLN 27 HG3 -0.05 -0.09 -0.04 -0.04 2.39 2.16 2fg5A1 GLN 27 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.84 2fg5A1 GLN 27 HE22 -0.05 0.02 -0.03 -0.04 7.69 7.58 2fg5A1 ASP 28 H -0.01 0.35 -0.23 -0.55 8.40 7.96 2fg5A1 ASP 28 HA 0.03 0.07 0.38 -0.75 4.63 4.36 2fg5A1 ASP 28 HB2 -0.02 0.03 -0.06 -0.04 2.71 2.62 2fg5A1 ASP 28 HB3 0.01 0.10 0.07 -0.04 2.70 2.84 2fg5A1 HIS 29 H 0.11 0.31 -0.07 -0.55 8.41 8.22 2fg5A1 HIS 29 HA 0.06 0.13 0.77 -0.75 4.63 4.83 2fg5A1 HIS 29 HB2 0.00 0.21 -0.25 -0.04 3.26 3.18 2fg5A1 HIS 29 HB3 0.00 -0.04 -0.14 -0.04 3.20 2.97 2fg5A1 HIS 29 HD2 0.02 0.06 0.04 -0.04 6.97 7.05 2fg5A1 HIS 29 HE1 -0.04 -0.07 -0.17 -0.04 7.75 7.42 2fg5A1 PHE 30 H -0.38 0.27 0.09 -0.55 8.34 7.77 2fg5A1 PHE 30 HA -0.22 0.11 0.79 -0.75 4.62 4.55 2fg5A1 PHE 30 HB2 -0.09 0.17 -0.20 -0.04 3.15 2.99 2fg5A1 PHE 30 HB3 -0.13 0.06 0.06 -0.04 3.06 3.01 2fg5A1 PHE 30 HD2 -0.05 0.05 -0.20 -0.04 7.28 7.03 2fg5A1 PHE 30 HE2 0.02 -0.04 -0.10 -0.04 7.38 7.22 2fg5A1 PHE 30 HZ 0.03 0.03 -0.08 -0.04 7.32 7.25 2fg5A1 ASP 31 H -0.65 0.22 0.01 -0.55 8.40 7.43 2fg5A1 ASP 31 HA -0.33 0.22 0.96 -0.75 4.63 4.73 2fg5A1 ASP 31 HB2 -0.07 0.11 -0.11 -0.04 2.71 2.61 2fg5A1 ASP 31 HB3 -0.20 -0.02 0.06 -0.04 2.70 2.50 2fg5A1 HIS 32 H -0.19 0.26 0.05 -0.55 8.41 7.99 2fg5A1 HIS 32 HA -0.36 0.05 0.44 -0.75 4.63 4.01 2fg5A1 HIS 32 HB2 0.07 0.02 0.09 -0.04 3.26 3.40 2fg5A1 HIS 32 HB3 -0.05 0.02 0.07 -0.04 3.20 3.20 2fg5A1 HIS 32 HD2 -0.01 0.02 -0.17 -0.04 6.97 6.76 2fg5A1 HIS 32 HE1 0.05 -0.01 -0.00 -0.04 7.75 7.75 2fg5A1 ASN 33 H -0.09 0.02 -0.36 -0.55 8.53 7.55 2fg5A1 ASN 33 HA -0.12 0.27 0.75 -0.75 4.76 4.91 2fg5A1 ASN 33 HB2 -0.01 -0.02 0.02 -0.04 2.88 2.82 2fg5A1 ASN 33 HB3 -0.02 0.03 0.11 -0.04 2.79 2.88 2fg5A1 ASN 33 HD21 0.12 0.03 -0.07 -0.04 7.03 7.07 2fg5A1 ASN 33 HD22 0.05 -0.01 -0.04 -0.04 7.74 7.70 2fg5A1 ILE 34 H -0.21 0.34 -0.48 -0.55 8.25 7.35 2fg5A1 ILE 34 HA -0.08 -0.01 0.43 -0.75 4.18 3.76 2fg5A1 ILE 34 HB -0.18 -0.04 0.08 -0.04 1.89 1.71 2fg5A1 ILE 34 HG12 -0.07 0.20 -0.20 -0.04 1.49 1.38 2fg5A1 ILE 34 HG13 -0.06 0.01 -0.01 -0.04 1.21 1.11 2fg5A1 ILE 34 HG23 -0.18 0.00 -0.03 -0.04 0.93 0.68 2fg5A1 ILE 34 HD13 -0.06 -0.05 -0.17 -0.04 0.88 0.56 2fg5A1 SER 35 H -0.04 0.06 0.16 -0.55 8.46 8.09 2fg5A1 SER 35 HA -0.03 0.13 0.57 -0.75 4.49 4.40 2fg5A1 SER 35 HB2 -0.01 0.07 0.10 -0.04 3.95 4.07 2fg5A1 SER 35 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 2fg5A1 PRO 36 HA -0.03 -0.03 0.50 -0.51 4.44 4.37 2fg5A1 PRO 36 HB2 0.02 0.08 -0.09 -0.04 2.28 2.24 2fg5A1 PRO 36 HB3 0.01 -0.10 0.12 -0.04 2.02 2.01 2fg5A1 PRO 36 HG2 0.02 0.05 0.05 -0.04 2.03 2.12 2fg5A1 PRO 36 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 2fg5A1 PRO 36 HD2 0.00 0.11 0.16 -0.04 3.68 3.91 2fg5A1 PRO 36 HD3 -0.01 0.17 0.20 -0.04 3.65 3.96 2fg5A1 THR 37 H -0.07 -0.02 0.14 -0.55 8.28 7.78 2fg5A1 THR 37 HA -0.08 0.19 0.53 -0.75 4.39 4.28 2fg5A1 THR 37 HB -0.17 -0.13 -0.04 -0.04 4.32 3.93 2fg5A1 THR 37 HG23 -0.11 0.07 -0.38 -0.04 1.22 0.76 2fg5A1 ILE 38 H -0.09 0.28 0.06 -0.55 8.25 7.95 2fg5A1 ILE 38 HA -0.38 0.08 0.84 -0.75 4.18 3.97 2fg5A1 ILE 38 HB 0.03 0.04 0.15 -0.04 1.89 2.06 2fg5A1 ILE 38 HG12 0.01 0.06 -0.12 -0.04 1.49 1.39 2fg5A1 ILE 38 HG13 0.06 0.03 -0.03 -0.04 1.21 1.22 2fg5A1 ILE 38 HG23 0.25 0.00 -0.07 -0.04 0.93 1.08 2fg5A1 ILE 38 HD13 0.11 0.01 -0.22 -0.04 0.88 0.75 2fg5A1 GLY 39 H -1.07 0.14 0.04 -0.55 8.43 6.99 2fg5A1 GLY 39 HA2 0.05 0.04 0.35 -0.51 4.01 3.94 2fg5A1 GLY 39 HA3 0.03 0.17 0.77 -0.51 4.01 4.47 2fg5A1 ALA 40 H 0.05 0.38 0.20 -0.55 8.40 8.48 2fg5A1 ALA 40 HA -0.10 0.13 0.57 -0.75 4.34 4.18 2fg5A1 ALA 40 HB3 -0.16 0.02 -0.11 -0.04 1.41 1.12 2fg5A1 SER 41 H 0.12 0.50 0.20 -0.55 8.46 8.73 2fg5A1 SER 41 HA 0.08 0.13 0.85 -0.75 4.49 4.80 2fg5A1 SER 41 HB2 -0.01 0.00 -0.15 -0.04 3.95 3.75 2fg5A1 SER 41 HB3 -0.03 -0.03 0.07 -0.04 3.93 3.90 2fg5A1 PHE 42 H -0.07 0.20 0.18 -0.55 8.34 8.09 2fg5A1 PHE 42 HA -0.79 0.48 1.23 -0.75 4.62 4.79 2fg5A1 PHE 42 HB2 -2.86 -0.01 -0.04 -0.04 3.15 0.19 2fg5A1 PHE 42 HB3 -0.65 -0.05 0.10 -0.04 3.06 2.41 2fg5A1 PHE 42 HD2 -1.31 -0.02 -0.25 -0.04 7.28 5.65 2fg5A1 PHE 42 HE2 -0.15 -0.02 -0.16 -0.04 7.38 7.01 2fg5A1 PHE 42 HZ -0.08 -0.01 -0.09 -0.04 7.32 7.10 2fg5A1 MET 43 H -0.99 0.66 0.39 -0.55 8.47 7.99 2fg5A1 MET 43 HA -0.38 0.15 0.73 -0.75 4.52 4.27 2fg5A1 MET 43 HB2 -0.28 -0.05 -0.05 -0.04 2.15 1.72 2fg5A1 MET 43 HB3 -0.23 0.03 0.04 -0.04 2.03 1.83 2fg5A1 MET 43 HG2 -0.15 0.13 -0.04 -0.04 2.63 2.53 2fg5A1 MET 43 HG3 -0.19 -0.10 -0.55 -0.04 2.56 1.68 2fg5A1 MET 43 HE3 -0.05 -0.01 -0.09 -0.04 2.10 1.91 2fg5A1 THR 44 H -0.26 0.25 0.20 -0.55 8.28 7.92 2fg5A1 THR 44 HA -0.26 0.27 0.98 -0.75 4.39 4.63 2fg5A1 THR 44 HB -0.27 -0.03 -0.16 -0.04 4.32 3.82 2fg5A1 THR 44 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 2fg5A1 LYS 45 H -0.00 0.46 0.27 -0.55 8.42 8.59 2fg5A1 LYS 45 HA -0.13 0.12 0.69 -0.75 4.32 4.25 2fg5A1 LYS 45 HB2 -0.41 0.05 -0.11 -0.04 1.87 1.35 2fg5A1 LYS 45 HB3 -0.30 -0.08 -0.01 -0.04 1.79 1.36 2fg5A1 LYS 45 HG2 -0.27 -0.02 -0.33 -0.04 1.46 0.80 2fg5A1 LYS 45 HG3 -0.28 0.03 0.05 -0.04 1.46 1.22 2fg5A1 LYS 45 HD2 -0.75 0.13 -0.02 -0.04 1.69 1.01 2fg5A1 LYS 45 HD3 -2.39 -0.13 -0.17 -0.04 1.68 -1.05 2fg5A1 LYS 45 HE2 -0.43 -0.08 -0.07 -0.04 2.99 2.37 2fg5A1 LYS 45 HE3 -0.31 0.03 0.01 -0.04 2.99 2.67 2fg5A1 THR 46 H -0.05 0.19 0.15 -0.55 8.28 8.02 2fg5A1 THR 46 HA 0.04 0.32 1.04 -0.75 4.39 5.04 2fg5A1 THR 46 HB -0.01 0.00 0.07 -0.04 4.32 4.34 2fg5A1 THR 46 HG23 0.01 -0.01 -0.30 -0.04 1.22 0.88 2fg5A1 VAL 47 H 0.08 0.66 0.26 -0.55 8.24 8.70 2fg5A1 VAL 47 HA 0.05 0.19 0.90 -0.75 4.13 4.52 2fg5A1 VAL 47 HB 0.41 0.02 0.05 -0.04 2.12 2.56 2fg5A1 VAL 47 HG13 0.16 -0.01 -0.19 -0.04 0.97 0.89 2fg5A1 VAL 47 HG23 0.16 -0.02 -0.17 -0.04 0.95 0.87 2fg5A1 PRO 48 HA 0.00 0.07 0.56 -0.51 4.44 4.57 2fg5A1 PRO 48 HB2 0.00 0.01 0.04 -0.04 2.28 2.28 2fg5A1 PRO 48 HB3 0.00 0.04 0.03 -0.04 2.02 2.05 2fg5A1 PRO 48 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 2fg5A1 PRO 48 HG3 0.01 0.03 0.03 -0.04 2.03 2.05 2fg5A1 PRO 48 HD2 0.03 0.08 0.22 -0.04 3.68 3.97 2fg5A1 PRO 48 HD3 0.02 0.19 0.18 -0.04 3.65 3.99 2fg5A1 CYS 49 H -0.06 0.76 0.28 -0.55 8.50 8.93 2fg5A1 CYS 49 HA -0.08 0.04 0.73 -0.75 4.58 4.52 2fg5A1 CYS 49 HB2 -0.28 0.00 -0.13 -0.04 2.97 2.52 2fg5A1 CYS 49 HB3 -0.75 0.04 0.06 -0.04 2.97 2.28 2fg5A1 GLY 50 H -0.03 0.11 0.07 -0.55 8.43 8.03 2fg5A1 GLY 50 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 2fg5A1 GLY 50 HA3 -0.01 0.10 0.57 -0.51 4.01 4.16 2fg5A1 ASN 51 H 0.01 0.19 0.11 -0.55 8.53 8.29 2fg5A1 ASN 51 HA 0.01 0.17 0.85 -0.75 4.76 5.04 2fg5A1 ASN 51 HB2 0.01 -0.05 0.02 -0.04 2.88 2.82 2fg5A1 ASN 51 HB3 0.01 0.03 0.20 -0.04 2.79 2.99 2fg5A1 ASN 51 HD21 0.01 -0.02 0.00 -0.04 7.03 6.97 2fg5A1 ASN 51 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 2fg5A1 GLU 52 H 0.01 0.33 -0.40 -0.55 8.60 7.99 2fg5A1 GLU 52 HA 0.03 0.04 0.41 -0.75 4.29 4.02 2fg5A1 GLU 52 HB2 0.07 0.03 0.04 -0.04 2.09 2.18 2fg5A1 GLU 52 HB3 0.05 0.13 0.02 -0.04 1.99 2.14 2fg5A1 GLU 52 HG2 0.06 -0.10 -0.15 -0.04 2.34 2.11 2fg5A1 GLU 52 HG3 0.17 0.03 -0.14 -0.04 2.34 2.36 2fg5A1 LEU 53 H 0.05 0.21 0.11 -0.55 8.37 8.19 2fg5A1 LEU 53 HA 0.05 0.12 0.78 -0.75 4.35 4.55 2fg5A1 LEU 53 HB2 0.02 0.05 0.08 -0.04 1.64 1.75 2fg5A1 LEU 53 HB3 0.02 -0.03 -0.14 -0.04 1.64 1.46 2fg5A1 LEU 53 HG 0.02 0.01 -0.07 -0.04 1.64 1.55 2fg5A1 LEU 53 HD13 0.01 0.01 -0.07 -0.04 0.93 0.83 2fg5A1 LEU 53 HD23 0.01 -0.00 -0.18 -0.04 0.89 0.68 2fg5A1 HIS 54 H 0.10 0.63 0.19 -0.55 8.41 8.78 2fg5A1 HIS 54 HA -0.18 0.33 0.98 -0.75 4.63 5.00 2fg5A1 HIS 54 HB2 -0.13 0.12 0.23 -0.04 3.26 3.44 2fg5A1 HIS 54 HB3 -0.71 -0.05 0.02 -0.04 3.20 2.42 2fg5A1 HIS 54 HD2 -0.05 -0.08 -0.70 -0.04 6.97 6.09 2fg5A1 HIS 54 HE1 0.01 0.18 -0.00 -0.04 7.75 7.89 2fg5A1 LYS 55 H -0.13 0.50 0.01 -0.55 8.42 8.24 2fg5A1 LYS 55 HA -0.03 0.13 0.86 -0.75 4.32 4.53 2fg5A1 LYS 55 HB2 -0.02 -0.03 -0.09 -0.04 1.87 1.69 2fg5A1 LYS 55 HB3 -0.03 -0.04 0.00 -0.04 1.79 1.69 2fg5A1 LYS 55 HG2 0.03 0.05 -0.35 -0.04 1.46 1.15 2fg5A1 LYS 55 HG3 0.01 -0.03 -0.20 -0.04 1.46 1.19 2fg5A1 LYS 55 HD2 0.01 0.00 -0.11 -0.04 1.69 1.55 2fg5A1 LYS 55 HD3 0.04 -0.01 -0.12 -0.04 1.68 1.55 2fg5A1 LYS 55 HE2 0.06 0.00 -0.13 -0.04 2.99 2.88 2fg5A1 LYS 55 HE3 0.02 -0.01 -0.12 -0.04 2.99 2.83 2fg5A1 PHE 56 H 0.14 0.69 0.31 -0.55 8.34 8.92 2fg5A1 PHE 56 HA 0.07 0.21 0.72 -0.75 4.62 4.86 2fg5A1 PHE 56 HB2 0.02 -0.07 0.21 -0.04 3.15 3.27 2fg5A1 PHE 56 HB3 0.06 -0.03 -0.05 -0.04 3.06 3.00 2fg5A1 PHE 56 HD2 0.17 0.09 -0.02 -0.04 7.28 7.47 2fg5A1 PHE 56 HE2 0.23 -0.00 -0.09 -0.04 7.38 7.47 2fg5A1 PHE 56 HZ 0.25 0.06 -0.05 -0.04 7.32 7.54 2fg5A1 LEU 57 H 0.18 0.89 0.35 -0.55 8.37 9.24 2fg5A1 LEU 57 HA -0.09 0.10 0.85 -0.75 4.35 4.46 2fg5A1 LEU 57 HB2 0.29 -0.06 0.19 -0.04 1.64 2.02 2fg5A1 LEU 57 HB3 0.56 0.00 0.03 -0.04 1.64 2.20 2fg5A1 LEU 57 HG 0.13 0.06 -0.12 -0.04 1.64 1.67 2fg5A1 LEU 57 HD13 0.18 -0.01 -0.09 -0.04 0.93 0.97 2fg5A1 LEU 57 HD23 0.21 0.00 -0.20 -0.04 0.89 0.87 2fg5A1 ILE 58 H -0.59 0.74 0.30 -0.55 8.25 8.15 2fg5A1 ILE 58 HA 0.01 0.26 0.85 -0.75 4.18 4.55 2fg5A1 ILE 58 HB -0.28 -0.04 0.10 -0.04 1.89 1.63 2fg5A1 ILE 58 HG12 0.08 -0.00 -0.17 -0.04 1.49 1.35 2fg5A1 ILE 58 HG13 -0.01 -0.02 -0.31 -0.04 1.21 0.83 2fg5A1 ILE 58 HG23 0.00 -0.04 -0.24 -0.04 0.93 0.61 2fg5A1 ILE 58 HD13 -0.12 -0.02 -0.16 -0.04 0.88 0.54 2fg5A1 TRP 59 H 0.22 0.87 0.45 -0.55 7.97 8.96 2fg5A1 TRP 59 HA 0.04 0.19 1.02 -0.75 4.62 5.12 2fg5A1 TRP 59 HB2 0.14 0.14 0.24 -0.04 3.23 3.70 2fg5A1 TRP 59 HB3 -0.08 -0.08 0.03 -0.04 3.23 3.07 2fg5A1 TRP 59 HD1 0.28 0.10 -0.05 -0.04 7.22 7.51 2fg5A1 TRP 59 HE1 0.20 0.00 -0.08 -0.04 10.20 10.28 2fg5A1 TRP 59 HE3 -0.13 -0.05 -0.19 -0.04 7.59 7.17 2fg5A1 TRP 59 HZ2 -0.10 0.01 -0.07 -0.04 7.44 7.24 2fg5A1 TRP 59 HZ3 0.11 -0.06 -0.32 -0.04 7.13 6.82 2fg5A1 TRP 59 HH2 0.08 -0.01 -0.09 -0.04 7.19 7.14 2fg5A1 ASP 60 H 0.01 0.81 0.26 -0.55 8.40 8.93 2fg5A1 ASP 60 HA -0.01 0.01 0.72 -0.75 4.63 4.59 2fg5A1 ASP 60 HB2 -0.04 -0.02 -0.03 -0.04 2.71 2.58 2fg5A1 ASP 60 HB3 -0.05 0.12 0.17 -0.04 2.70 2.91 2fg5A1 THR 61 H -0.07 0.31 0.24 -0.55 8.28 8.21 2fg5A1 THR 61 HA -0.19 0.11 0.67 -0.75 4.39 4.22 2fg5A1 THR 61 HB -0.04 0.08 0.02 -0.04 4.32 4.33 2fg5A1 THR 61 HG23 -0.25 0.01 -0.03 -0.04 1.22 0.90 2fg5A1 ALA 62 H -0.22 0.49 0.19 -0.55 8.40 8.31 2fg5A1 ALA 62 HA -0.17 -0.11 0.54 -0.75 4.34 3.84 2fg5A1 ALA 62 HB3 -0.80 -0.01 0.00 -0.04 1.41 0.56 2fg5A1 GLY 63 H -0.00 -0.02 0.21 -0.55 8.43 8.07 2fg5A1 GLY 63 HA2 0.20 0.26 0.42 -0.51 4.01 4.38 2fg5A1 GLY 63 HA3 0.12 -0.06 0.15 -0.51 4.01 3.72 2fg5A1 GLN 64 H 0.17 0.02 -0.06 -0.55 8.47 8.06 2fg5A1 GLN 64 HA 0.14 -0.01 0.44 -0.75 4.36 4.18 2fg5A1 GLN 64 HB2 0.44 0.07 0.11 -0.04 2.15 2.72 2fg5A1 GLN 64 HB3 0.17 -0.02 0.03 -0.04 2.02 2.16 2fg5A1 GLN 64 HG2 0.10 0.02 0.09 -0.04 2.40 2.58 2fg5A1 GLN 64 HG3 0.12 -0.11 0.10 -0.04 2.39 2.46 2fg5A1 GLN 64 HE21 0.08 0.06 0.01 -0.04 6.97 7.08 2fg5A1 GLN 64 HE22 0.07 -0.00 0.03 -0.04 7.69 7.75 2fg5A1 GLU 65 H 0.01 0.11 0.21 -0.55 8.60 8.39 2fg5A1 GLU 65 HA -0.79 0.12 0.39 -0.75 4.29 3.26 2fg5A1 GLU 65 HB2 0.04 0.00 0.19 -0.04 2.09 2.28 2fg5A1 GLU 65 HB3 -0.05 -0.02 0.13 -0.04 1.99 2.01 2fg5A1 ARG 66 H -0.21 0.05 -0.17 -0.55 8.46 7.58 2fg5A1 ARG 66 HA -0.20 0.10 0.42 -0.75 4.34 3.91 2fg5A1 ARG 66 HB2 -0.41 0.06 0.09 -0.04 1.90 1.60 2fg5A1 ARG 66 HB3 -0.24 0.01 0.09 -0.04 1.80 1.61 2fg5A1 ARG 66 HG2 -0.40 -0.15 -0.05 -0.04 1.67 1.03 2fg5A1 ARG 66 HG3 -1.52 0.05 -0.13 -0.04 1.67 0.03 2fg5A1 ARG 66 HD2 -0.36 0.04 -0.02 -0.04 3.22 2.85 2fg5A1 ARG 66 HD3 -0.20 0.02 0.01 -0.04 3.22 3.00 2fg5A1 PHE 67 H -0.14 0.51 -0.37 -0.55 8.34 7.80 2fg5A1 PHE 67 HA 0.03 0.16 0.74 -0.75 4.62 4.80 2fg5A1 PHE 67 HB2 0.04 0.27 -0.04 -0.04 3.15 3.39 2fg5A1 PHE 67 HB3 0.08 0.01 0.12 -0.04 3.06 3.23 2fg5A1 PHE 67 HD2 0.02 0.08 -0.01 -0.04 7.28 7.33 2fg5A1 PHE 67 HE2 0.02 0.02 0.00 -0.04 7.38 7.38 2fg5A1 PHE 67 HZ 0.02 0.04 0.03 -0.04 7.32 7.36 2fg5A1 HIS 68 H -0.17 0.36 -0.07 -0.55 8.41 7.99 2fg5A1 HIS 68 HA 0.38 0.07 0.42 -0.75 4.63 4.75 2fg5A1 HIS 68 HB2 0.03 0.04 0.08 -0.04 3.26 3.37 2fg5A1 HIS 68 HB3 -0.01 0.00 0.07 -0.04 3.20 3.22 2fg5A1 HIS 68 HD2 -0.01 -0.01 0.09 -0.04 6.97 7.00 2fg5A1 HIS 68 HE1 0.36 0.21 -0.01 -0.04 7.75 8.27 2fg5A1 SER 69 H 0.11 0.16 -0.37 -0.55 8.46 7.81 2fg5A1 SER 69 HA 0.07 0.08 0.38 -0.75 4.49 4.27 2fg5A1 SER 69 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 2fg5A1 SER 69 HB3 0.02 -0.03 0.07 -0.04 3.93 3.95 2fg5A1 LEU 70 H 0.20 0.52 -0.58 -0.55 8.37 7.96 2fg5A1 LEU 70 HA 0.04 0.16 0.85 -0.75 4.35 4.65 2fg5A1 LEU 70 HB2 0.27 0.10 0.06 -0.04 1.64 2.04 2fg5A1 LEU 70 HB3 0.16 -0.04 0.12 -0.04 1.64 1.83 2fg5A1 LEU 70 HG 0.16 -0.03 -0.05 -0.04 1.64 1.67 2fg5A1 LEU 70 HD13 0.32 -0.02 0.02 -0.04 0.93 1.21 2fg5A1 LEU 70 HD23 0.06 0.03 -0.11 -0.04 0.89 0.82 2fg5A1 ALA 71 H 0.23 0.38 -0.03 -0.55 8.40 8.44 2fg5A1 ALA 71 HA 0.28 0.00 0.37 -0.75 4.34 4.23 2fg5A1 ALA 71 HB3 0.55 0.03 0.12 -0.04 1.41 2.07 2fg5A1 PRO 72 HA -1.97 0.06 0.35 -0.51 4.44 2.36 2fg5A1 PRO 72 HB2 -0.18 0.06 -0.06 -0.04 2.28 2.06 2fg5A1 PRO 72 HB3 -0.16 0.06 0.06 -0.04 2.02 1.95 2fg5A1 PRO 72 HG2 -0.10 0.05 -0.07 -0.04 2.03 1.87 2fg5A1 PRO 72 HG3 -0.04 0.05 -0.00 -0.04 2.03 1.99 2fg5A1 PRO 72 HD2 0.01 0.04 -0.27 -0.04 3.68 3.42 2fg5A1 PRO 72 HD3 0.06 0.14 0.08 -0.04 3.65 3.89 2fg5A1 MET 73 H -0.24 0.21 -0.45 -0.55 8.47 7.44 2fg5A1 MET 73 HA -0.27 0.04 0.39 -0.75 4.52 3.93 2fg5A1 MET 73 HB2 -0.29 -0.05 0.07 -0.04 2.15 1.84 2fg5A1 MET 73 HB3 -0.46 0.29 0.11 -0.04 2.03 1.94 2fg5A1 MET 73 HG2 -1.23 0.01 -0.31 -0.04 2.63 1.06 2fg5A1 MET 73 HG3 -0.48 -0.01 0.00 -0.04 2.56 2.03 2fg5A1 MET 73 HE3 -0.31 0.02 0.01 -0.04 2.10 1.78 2fg5A1 TYR 74 H -0.16 0.35 -0.17 -0.55 8.29 7.75 2fg5A1 TYR 74 HA -0.27 0.16 0.66 -0.75 4.56 4.35 2fg5A1 TYR 74 HB2 -0.04 0.05 0.09 -0.04 3.06 3.11 2fg5A1 TYR 74 HB3 -0.03 -0.05 0.01 -0.04 2.98 2.87 2fg5A1 TYR 74 HD2 -0.71 0.06 -0.03 -0.04 7.15 6.43 2fg5A1 TYR 74 HE2 -0.78 -0.02 -0.11 -0.04 6.85 5.90 2fg5A1 TYR 75 H -0.15 0.28 -0.00 -0.55 8.29 7.87 2fg5A1 TYR 75 HA 0.12 0.12 0.59 -0.75 4.56 4.63 2fg5A1 TYR 75 HB2 0.10 0.01 0.03 -0.04 3.06 3.15 2fg5A1 TYR 75 HB3 0.10 -0.09 -0.03 -0.04 2.98 2.92 2fg5A1 TYR 75 HD2 0.15 -0.01 -0.32 -0.04 7.15 6.92 2fg5A1 TYR 75 HE2 0.25 0.06 -0.25 -0.04 6.85 6.87 2fg5A1 ARG 76 H -0.09 0.40 -0.16 -0.55 8.46 8.06 2fg5A1 ARG 76 HA 0.19 0.04 0.73 -0.75 4.34 4.54 2fg5A1 ARG 76 HB2 -0.02 0.15 0.17 -0.04 1.90 2.16 2fg5A1 ARG 76 HB3 -0.02 -0.02 0.04 -0.04 1.80 1.77 2fg5A1 ARG 76 HG2 0.05 -0.08 0.02 -0.04 1.67 1.62 2fg5A1 ARG 76 HG3 0.13 0.00 0.15 -0.04 1.67 1.91 2fg5A1 ARG 76 HD2 0.07 0.03 0.06 -0.04 3.22 3.34 2fg5A1 ARG 76 HD3 0.03 -0.09 0.00 -0.04 3.22 3.12 2fg5A1 GLY 77 H 0.10 0.13 0.19 -0.55 8.43 8.30 2fg5A1 GLY 77 HA2 0.06 -0.04 0.31 -0.51 4.01 3.84 2fg5A1 GLY 77 HA3 0.06 0.10 0.55 -0.51 4.01 4.21 2fg5A1 SER 78 H 0.14 0.29 -0.25 -0.55 8.46 8.09 2fg5A1 SER 78 HA 0.15 0.01 0.72 -0.75 4.49 4.62 2fg5A1 SER 78 HB2 0.18 0.20 0.10 -0.04 3.95 4.39 2fg5A1 SER 78 HB3 0.16 0.13 -0.01 -0.04 3.93 4.17 2fg5A1 ALA 79 H 0.12 0.28 0.40 -0.55 8.40 8.65 2fg5A1 ALA 79 HA 0.07 0.09 0.59 -0.75 4.34 4.34 2fg5A1 ALA 79 HB3 0.07 -0.01 0.15 -0.04 1.41 1.58 2fg5A1 ALA 80 H 0.13 0.46 0.21 -0.55 8.40 8.65 2fg5A1 ALA 80 HA 0.07 0.21 0.79 -0.75 4.34 4.65 2fg5A1 ALA 80 HB3 0.10 -0.01 -0.07 -0.04 1.41 1.39 2fg5A1 ALA 81 H 0.03 0.79 0.31 -0.55 8.40 8.98 2fg5A1 ALA 81 HA 0.04 0.08 0.94 -0.75 4.34 4.65 2fg5A1 ALA 81 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 2fg5A1 VAL 82 H -0.04 0.58 0.29 -0.55 8.24 8.52 2fg5A1 VAL 82 HA -0.10 0.29 0.99 -0.75 4.13 4.55 2fg5A1 VAL 82 HB -0.12 -0.07 0.11 -0.04 2.12 2.00 2fg5A1 VAL 82 HG13 -0.19 -0.03 -0.22 -0.04 0.97 0.49 2fg5A1 VAL 82 HG23 -0.32 0.00 -0.15 -0.04 0.95 0.44 2fg5A1 ILE 83 H -0.03 0.84 0.42 -0.55 8.25 8.93 2fg5A1 ILE 83 HA -0.11 0.34 1.11 -0.75 4.18 4.77 2fg5A1 ILE 83 HB 0.07 -0.05 0.11 -0.04 1.89 1.98 2fg5A1 ILE 83 HG12 -0.03 -0.01 -0.20 -0.04 1.49 1.21 2fg5A1 ILE 83 HG13 -0.02 0.02 -0.26 -0.04 1.21 0.91 2fg5A1 ILE 83 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 2fg5A1 ILE 83 HD13 0.06 0.01 -0.09 -0.04 0.88 0.81 2fg5A1 VAL 84 H -0.06 0.65 0.41 -0.55 8.24 8.69 2fg5A1 VAL 84 HA 0.02 0.20 1.03 -0.75 4.13 4.62 2fg5A1 VAL 84 HB -0.04 -0.09 0.01 -0.04 2.12 1.95 2fg5A1 VAL 84 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.65 2fg5A1 VAL 84 HG23 -0.08 0.02 -0.20 -0.04 0.95 0.66 2fg5A1 TYR 85 H -0.03 0.56 0.41 -0.55 8.29 8.68 2fg5A1 TYR 85 HA 0.04 0.14 0.78 -0.75 4.56 4.78 2fg5A1 TYR 85 HB2 0.09 -0.12 -0.21 -0.04 3.06 2.78 2fg5A1 TYR 85 HB3 0.13 0.12 -0.06 -0.04 2.98 3.13 2fg5A1 TYR 85 HD2 0.05 0.05 -0.24 -0.04 7.15 6.97 2fg5A1 TYR 85 HE2 -0.07 0.03 -0.21 -0.04 6.85 6.55 2fg5A1 ASP 86 H 0.16 0.20 0.09 -0.55 8.40 8.31 2fg5A1 ASP 86 HA -0.11 0.26 0.79 -0.75 4.63 4.82 2fg5A1 ASP 86 HB2 0.00 0.07 0.00 -0.04 2.71 2.74 2fg5A1 ASP 86 HB3 0.04 -0.04 0.19 -0.04 2.70 2.85 2fg5A1 ILE 87 H -0.18 0.70 0.06 -0.55 8.25 8.28 2fg5A1 ILE 87 HA 0.09 0.04 0.20 -0.75 4.18 3.76 2fg5A1 ILE 87 HB -0.03 0.01 0.11 -0.04 1.89 1.93 2fg5A1 ILE 87 HG12 -0.08 0.10 -0.32 -0.04 1.49 1.14 2fg5A1 ILE 87 HG13 -0.04 0.03 -0.47 -0.04 1.21 0.68 2fg5A1 ILE 87 HG23 -0.19 0.05 -0.14 -0.04 0.93 0.61 2fg5A1 ILE 87 HD13 -0.05 -0.02 -0.18 -0.04 0.88 0.59 2fg5A1 THR 88 H -0.01 0.01 -0.80 -0.55 8.28 6.93 2fg5A1 THR 88 HA -0.01 0.20 0.73 -0.75 4.39 4.55 2fg5A1 THR 88 HB -0.00 0.16 0.04 -0.04 4.32 4.47 2fg5A1 THR 88 HG23 -0.02 -0.00 -0.14 -0.04 1.22 1.02 2fg5A1 LYS 89 H 0.03 0.51 -0.10 -0.55 8.42 8.31 2fg5A1 LYS 89 HA 0.01 0.20 0.85 -0.75 4.32 4.62 2fg5A1 LYS 89 HB2 0.03 -0.07 0.19 -0.04 1.87 1.99 2fg5A1 LYS 89 HB3 0.02 -0.06 0.08 -0.04 1.79 1.79 2fg5A1 LYS 89 HG2 0.02 0.14 -0.07 -0.04 1.46 1.51 2fg5A1 LYS 89 HG3 0.02 -0.09 -0.41 -0.04 1.46 0.94 2fg5A1 LYS 89 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.60 2fg5A1 LYS 89 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 2fg5A1 LYS 89 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.88 2fg5A1 LYS 89 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2fg5A1 GLN 90 H -0.02 0.29 0.06 -0.55 8.47 8.25 2fg5A1 GLN 90 HA -0.13 0.09 0.29 -0.75 4.36 3.85 2fg5A1 GLN 90 HB2 -0.18 0.02 0.03 -0.04 2.15 1.97 2fg5A1 GLN 90 HB3 -0.06 0.21 0.02 -0.04 2.02 2.15 2fg5A1 GLN 90 HG2 0.01 -0.04 0.13 -0.04 2.40 2.46 2fg5A1 GLN 90 HG3 0.06 -0.04 -0.01 -0.04 2.39 2.36 2fg5A1 GLN 90 HE21 0.06 0.04 0.03 -0.04 6.97 7.06 2fg5A1 GLN 90 HE22 0.06 -0.04 0.04 -0.04 7.69 7.71 2fg5A1 ASP 91 H -0.03 0.14 -0.13 -0.55 8.40 7.83 2fg5A1 ASP 91 HA 0.03 0.10 0.45 -0.75 4.63 4.45 2fg5A1 ASP 91 HB2 0.04 -0.03 0.05 -0.04 2.71 2.72 2fg5A1 ASP 91 HB3 0.07 0.03 -0.02 -0.04 2.70 2.74 2fg5A1 SER 92 H 0.01 0.31 -0.25 -0.55 8.46 7.98 2fg5A1 SER 92 HA 0.09 0.02 0.44 -0.75 4.49 4.29 2fg5A1 SER 92 HB2 0.13 -0.04 0.21 -0.04 3.95 4.21 2fg5A1 SER 92 HB3 0.08 0.03 0.16 -0.04 3.93 4.16 2fg5A1 PHE 93 H -0.09 0.46 -0.44 -0.55 8.34 7.71 2fg5A1 PHE 93 HA -0.28 0.06 0.62 -0.75 4.62 4.27 2fg5A1 PHE 93 HB2 -0.36 -0.06 0.03 -0.04 3.15 2.72 2fg5A1 PHE 93 HB3 -0.59 0.18 0.10 -0.04 3.06 2.70 2fg5A1 PHE 93 HD2 -0.77 -0.01 -0.05 -0.04 7.28 6.40 2fg5A1 PHE 93 HE2 -0.34 0.03 -0.09 -0.04 7.38 6.94 2fg5A1 PHE 93 HZ -0.21 0.09 -0.09 -0.04 7.32 7.07 2fg5A1 TYR 94 H -0.36 0.36 -0.00 -0.55 8.29 7.74 2fg5A1 TYR 94 HA -0.29 0.15 0.73 -0.75 4.56 4.39 2fg5A1 TYR 94 HB2 -0.05 0.04 0.11 -0.04 3.06 3.12 2fg5A1 TYR 94 HB3 -0.10 0.02 0.10 -0.04 2.98 2.96 2fg5A1 TYR 94 HD2 -0.09 0.00 -0.03 -0.04 7.15 6.99 2fg5A1 TYR 94 HE2 0.04 -0.01 -0.08 -0.04 6.85 6.76 2fg5A1 THR 95 H 0.04 0.43 0.00 -0.55 8.28 8.20 2fg5A1 THR 95 HA 0.00 0.07 0.51 -0.75 4.39 4.22 2fg5A1 THR 95 HB 0.15 0.09 0.13 -0.04 4.32 4.65 2fg5A1 THR 95 HG23 0.27 -0.01 -0.04 -0.04 1.22 1.40 2fg5A1 LEU 96 H -0.00 0.22 -0.46 -0.55 8.37 7.58 2fg5A1 LEU 96 HA 0.22 0.03 0.34 -0.75 4.35 4.19 2fg5A1 LEU 96 HB2 0.06 0.04 0.07 -0.04 1.64 1.77 2fg5A1 LEU 96 HB3 -0.34 0.26 0.04 -0.04 1.64 1.56 2fg5A1 LEU 96 HG 0.09 -0.02 -0.13 -0.04 1.64 1.55 2fg5A1 LEU 96 HD13 0.23 -0.01 -0.24 -0.04 0.93 0.88 2fg5A1 LEU 96 HD23 -0.16 0.00 -0.11 -0.04 0.89 0.58 2fg5A1 LYS 97 H -0.19 0.21 -0.45 -0.55 8.42 7.43 2fg5A1 LYS 97 HA 0.05 0.09 0.42 -0.75 4.32 4.13 2fg5A1 LYS 97 HB2 -0.13 0.13 0.16 -0.04 1.87 1.98 2fg5A1 LYS 97 HB3 -0.06 0.00 0.05 -0.04 1.79 1.74 2fg5A1 LYS 97 HG2 -1.02 0.01 0.00 -0.04 1.46 0.41 2fg5A1 LYS 97 HG3 -0.76 0.16 0.13 -0.04 1.46 0.95 2fg5A1 LYS 97 HD2 -0.24 -0.06 0.06 -0.04 1.69 1.42 2fg5A1 LYS 97 HD3 -0.27 0.01 0.01 -0.04 1.68 1.39 2fg5A1 LYS 97 HE2 -1.31 0.01 -0.02 -0.04 2.99 1.62 2fg5A1 LYS 97 HE3 -1.54 0.07 -0.03 -0.04 2.99 1.45 2fg5A1 LYS 98 H -0.05 0.33 -0.17 -0.55 8.42 7.98 2fg5A1 LYS 98 HA -0.08 0.06 0.49 -0.75 4.32 4.03 2fg5A1 TRP 99 H 0.14 0.41 -0.33 -0.55 7.97 7.63 2fg5A1 TRP 99 HA -0.05 0.05 0.56 -0.75 4.62 4.43 2fg5A1 TRP 99 HB2 -0.01 0.10 0.09 -0.04 3.23 3.37 2fg5A1 TRP 99 HB3 -0.02 0.01 -0.11 -0.04 3.23 3.08 2fg5A1 TRP 99 HD1 -0.01 0.03 -0.21 -0.04 7.22 7.00 2fg5A1 TRP 99 HE1 0.00 -0.06 -0.20 -0.04 10.20 9.90 2fg5A1 TRP 99 HE3 -0.02 0.03 -0.01 -0.04 7.59 7.56 2fg5A1 TRP 99 HZ2 0.10 0.04 -0.02 -0.04 7.44 7.51 2fg5A1 TRP 99 HZ3 0.24 0.03 -0.03 -0.04 7.13 7.33 2fg5A1 TRP 99 HH2 0.20 0.01 0.04 -0.04 7.19 7.40 2fg5A1 VAL 100 H 0.17 0.47 -0.11 -0.55 8.24 8.22 2fg5A1 VAL 100 HA 0.09 0.06 0.39 -0.75 4.13 3.90 2fg5A1 VAL 100 HB 0.15 0.08 0.17 -0.04 2.12 2.48 2fg5A1 VAL 100 HG13 0.02 0.01 -0.15 -0.04 0.97 0.81 2fg5A1 VAL 100 HG23 0.18 0.04 -0.02 -0.04 0.95 1.11 2fg5A1 LYS 101 H 0.04 0.41 -0.24 -0.55 8.42 8.08 2fg5A1 LYS 101 HA 0.02 0.08 0.39 -0.75 4.32 4.05 2fg5A1 LYS 101 HB2 -0.03 0.05 0.15 -0.04 1.87 2.00 2fg5A1 LYS 101 HB3 -0.00 -0.02 -0.00 -0.04 1.79 1.72 2fg5A1 LYS 101 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 2fg5A1 LYS 101 HG3 0.02 0.20 0.09 -0.04 1.46 1.73 2fg5A1 LYS 101 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.54 2fg5A1 LYS 101 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.59 2fg5A1 LYS 101 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2fg5A1 LYS 101 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 2fg5A1 GLU 102 H -0.03 0.40 -0.11 -0.55 8.60 8.31 2fg5A1 GLU 102 HA 0.08 0.00 0.34 -0.75 4.29 3.95 2fg5A1 GLU 102 HB2 -0.14 -0.00 0.13 -0.04 2.09 2.04 2fg5A1 GLU 102 HB3 -0.02 0.10 0.11 -0.04 1.99 2.14 2fg5A1 GLU 102 HG2 0.03 0.02 -0.19 -0.04 2.34 2.16 2fg5A1 GLU 102 HG3 -0.18 -0.02 0.04 -0.04 2.34 2.13 2fg5A1 LEU 103 H 0.01 0.36 -0.61 -0.55 8.37 7.59 2fg5A1 LEU 103 HA -0.29 -0.02 0.36 -0.75 4.35 3.65 2fg5A1 LEU 103 HB2 -0.02 0.17 0.08 -0.04 1.64 1.83 2fg5A1 LEU 103 HB3 -0.02 0.13 0.06 -0.04 1.64 1.77 2fg5A1 LEU 103 HG -0.07 0.07 -0.10 -0.04 1.64 1.49 2fg5A1 LEU 103 HD13 -0.39 -0.02 -0.08 -0.04 0.93 0.40 2fg5A1 LEU 103 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.70 2fg5A1 LYS 104 H 0.01 0.52 -0.01 -0.55 8.42 8.38 2fg5A1 LYS 104 HA 0.00 0.15 0.55 -0.75 4.32 4.27 2fg5A1 LYS 104 HB2 0.01 0.02 0.15 -0.04 1.87 2.01 2fg5A1 LYS 104 HB3 -0.00 -0.06 0.11 -0.04 1.79 1.79 2fg5A1 LYS 104 HG2 -0.01 0.05 0.05 -0.04 1.46 1.51 2fg5A1 LYS 104 HG3 -0.00 0.06 0.05 -0.04 1.46 1.53 2fg5A1 LYS 104 HD2 -0.02 -0.07 -0.01 -0.04 1.69 1.55 2fg5A1 LYS 104 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 2fg5A1 LYS 104 HE2 -0.03 0.06 0.04 -0.04 2.99 3.02 2fg5A1 LYS 104 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 2fg5A1 GLU 105 H 0.07 0.21 -0.46 -0.55 8.60 7.88 2fg5A1 GLU 105 HA -0.03 0.15 0.80 -0.75 4.29 4.45 2fg5A1 HIS 106 H 0.18 0.37 0.02 -0.55 8.41 8.44 2fg5A1 HIS 106 HA 0.10 0.17 0.92 -0.75 4.63 5.06 2fg5A1 HIS 106 HB2 0.27 0.08 0.04 -0.04 3.26 3.61 2fg5A1 HIS 106 HB3 0.26 -0.08 0.13 -0.04 3.20 3.46 2fg5A1 HIS 106 HD2 0.08 -0.04 -0.01 -0.04 6.97 6.96 2fg5A1 HIS 106 HE1 0.02 -0.05 -0.06 -0.04 7.75 7.62 2fg5A1 GLY 107 H 0.08 0.35 -0.02 -0.55 8.43 8.30 2fg5A1 GLY 107 HA2 0.25 0.09 0.87 -0.51 4.01 4.71 2fg5A1 GLY 107 HA3 0.09 0.05 0.27 -0.51 4.01 3.91 2fg5A1 PRO 108 HA 0.05 -0.09 0.36 -0.51 4.44 4.25 2fg5A1 PRO 108 HB2 0.06 0.11 -0.17 -0.04 2.28 2.23 2fg5A1 PRO 108 HB3 0.06 -0.03 0.02 -0.04 2.02 2.02 2fg5A1 PRO 108 HG2 0.10 0.30 0.16 -0.04 2.03 2.55 2fg5A1 PRO 108 HG3 0.09 -0.21 0.16 -0.04 2.03 2.04 2fg5A1 PRO 108 HD2 0.18 0.23 0.28 -0.04 3.68 4.33 2fg5A1 PRO 108 HD3 0.13 -0.02 0.27 -0.04 3.65 3.99 2fg5A1 GLU 109 H 0.03 0.03 0.13 -0.55 8.60 8.25 2fg5A1 GLU 109 HA 0.02 0.16 0.40 -0.75 4.29 4.11 2fg5A1 ASN 110 H 0.03 0.01 -0.28 -0.55 8.53 7.74 2fg5A1 ASN 110 HA 0.02 0.22 0.90 -0.75 4.76 5.14 2fg5A1 ILE 111 H 0.02 0.31 -0.12 -0.55 8.25 7.91 2fg5A1 ILE 111 HA 0.04 0.26 0.94 -0.75 4.18 4.67 2fg5A1 ILE 111 HB 0.05 0.04 -0.09 -0.04 1.89 1.85 2fg5A1 ILE 111 HG12 0.04 -0.04 -0.33 -0.04 1.49 1.12 2fg5A1 ILE 111 HG13 0.07 0.13 -0.36 -0.04 1.21 1.00 2fg5A1 ILE 111 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 2fg5A1 ILE 111 HD13 0.08 -0.04 -0.18 -0.04 0.88 0.70 2fg5A1 VAL 112 H 0.05 0.65 0.34 -0.55 8.24 8.73 2fg5A1 VAL 112 HA 0.02 0.11 0.67 -0.75 4.13 4.18 2fg5A1 VAL 112 HB 0.06 -0.12 0.19 -0.04 2.12 2.21 2fg5A1 VAL 112 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.85 2fg5A1 VAL 112 HG23 0.05 0.06 0.05 -0.04 0.95 1.07 2fg5A1 MET 113 H 0.00 0.29 0.30 -0.55 8.47 8.52 2fg5A1 MET 113 HA 0.00 0.15 0.85 -0.75 4.52 4.76 2fg5A1 MET 113 HB2 -0.01 0.06 0.20 -0.04 2.15 2.36 2fg5A1 MET 113 HB3 -0.00 -0.09 -0.00 -0.04 2.03 1.90 2fg5A1 MET 113 HG2 0.00 0.14 -0.08 -0.04 2.63 2.65 2fg5A1 MET 113 HG3 -0.01 0.14 0.03 -0.04 2.56 2.68 2fg5A1 MET 113 HE3 -0.00 -0.02 -0.03 -0.04 2.10 2.01 2fg5A1 ALA 114 H -0.02 0.59 0.38 -0.55 8.40 8.80 2fg5A1 ALA 114 HA -0.03 0.12 0.90 -0.75 4.34 4.59 2fg5A1 ALA 114 HB3 -0.11 -0.01 -0.05 -0.04 1.41 1.20 2fg5A1 ILE 115 H 0.02 0.75 0.31 -0.55 8.25 8.77 2fg5A1 ILE 115 HA 0.07 0.35 1.15 -0.75 4.18 5.00 2fg5A1 ILE 115 HB 0.16 -0.04 0.16 -0.04 1.89 2.13 2fg5A1 ILE 115 HG12 0.14 0.02 -0.11 -0.04 1.49 1.50 2fg5A1 ILE 115 HG13 0.09 0.07 -0.13 -0.04 1.21 1.19 2fg5A1 ILE 115 HG23 0.37 -0.02 -0.13 -0.04 0.93 1.11 2fg5A1 ILE 115 HD13 0.26 -0.01 -0.14 -0.04 0.88 0.95 2fg5A1 ALA 116 H 0.03 0.62 0.31 -0.55 8.40 8.82 2fg5A1 ALA 116 HA -0.07 0.35 1.03 -0.75 4.34 4.90 2fg5A1 ALA 116 HB3 -0.12 -0.03 -0.04 -0.04 1.41 1.17 2fg5A1 GLY 117 H -0.14 0.73 0.28 -0.55 8.43 8.75 2fg5A1 GLY 117 HA2 -1.65 0.08 0.76 -0.51 4.01 2.69 2fg5A1 GLY 117 HA3 -0.49 0.01 0.38 -0.51 4.01 3.41 2fg5A1 ASN 118 H -0.41 0.62 0.10 -0.55 8.53 8.29 2fg5A1 ASN 118 HA -0.15 -0.01 0.38 -0.75 4.76 4.22 2fg5A1 ASN 118 HB2 -0.13 0.01 0.04 -0.04 2.88 2.75 2fg5A1 ASN 118 HB3 -0.12 0.25 0.15 -0.04 2.79 3.03 2fg5A1 ASN 118 HD21 0.00 -0.18 0.12 -0.04 7.03 6.93 2fg5A1 ASN 118 HD22 -0.03 0.87 0.41 -0.04 7.74 8.94 2fg5A1 LYS 119 H -0.09 -0.01 0.24 -0.55 8.42 8.01 2fg5A1 LYS 119 HA -0.06 -0.11 0.43 -0.75 4.32 3.83 2fg5A1 LYS 119 HB2 -0.06 0.12 0.23 -0.04 1.87 2.11 2fg5A1 LYS 119 HB3 -0.03 -0.01 0.22 -0.04 1.79 1.93 2fg5A1 LYS 119 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.39 2fg5A1 LYS 119 HG3 -0.04 0.08 -0.22 -0.04 1.46 1.24 2fg5A1 LYS 119 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 2fg5A1 LYS 119 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 2fg5A1 LYS 119 HE2 0.02 -0.06 -0.04 -0.04 2.99 2.86 2fg5A1 LYS 119 HE3 -0.01 0.10 -0.01 -0.04 2.99 3.03 2fg5A1 CYS 120 H -0.09 0.69 0.17 -0.55 8.50 8.72 2fg5A1 CYS 120 HA -0.07 0.12 0.20 -0.75 4.58 4.08 2fg5A1 CYS 120 HB2 -0.06 0.01 0.02 -0.04 2.97 2.91 2fg5A1 CYS 120 HB3 -0.09 0.12 -0.01 -0.04 2.97 2.95 2fg5A1 ASP 121 H -0.07 -0.08 -0.50 -0.55 8.40 7.20 2fg5A1 ASP 121 HA -0.05 0.16 0.51 -0.75 4.63 4.50 2fg5A1 ASP 121 HB2 -0.07 0.10 0.05 -0.04 2.71 2.75 2fg5A1 ASP 121 HB3 -0.08 -0.03 0.02 -0.04 2.70 2.56 2fg5A1 LEU 122 H -0.04 0.58 -0.30 -0.55 8.37 8.06 2fg5A1 LEU 122 HA -0.02 0.15 0.70 -0.75 4.35 4.43 2fg5A1 LEU 122 HB2 -0.02 0.10 0.13 -0.04 1.64 1.81 2fg5A1 LEU 122 HB3 -0.01 0.00 0.12 -0.04 1.64 1.71 2fg5A1 LEU 122 HG -0.02 -0.13 -0.01 -0.04 1.64 1.45 2fg5A1 LEU 122 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2fg5A1 LEU 122 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 2fg5A1 SER 123 H -0.03 0.31 -0.61 -0.55 8.46 7.59 2fg5A1 SER 123 HA -0.03 0.06 0.30 -0.75 4.49 4.07 2fg5A1 SER 123 HB2 -0.02 -0.02 0.07 -0.04 3.95 3.93 2fg5A1 SER 123 HB3 -0.03 0.21 0.10 -0.04 3.93 4.17 2fg5A1 ASP 124 H -0.02 0.12 -0.20 -0.55 8.40 7.76 2fg5A1 ASP 124 HA -0.01 0.12 0.45 -0.75 4.63 4.43 2fg5A1 ASP 124 HB2 -0.01 0.04 0.13 -0.04 2.71 2.84 2fg5A1 ASP 124 HB3 -0.01 -0.01 0.08 -0.04 2.70 2.72 2fg5A1 ILE 125 H -0.01 0.28 -0.69 -0.55 8.25 7.27 2fg5A1 ILE 125 HA -0.00 0.22 0.69 -0.75 4.18 4.33 2fg5A1 ILE 125 HB 0.00 0.00 0.19 -0.04 1.89 2.04 2fg5A1 ILE 125 HG12 -0.00 -0.10 -0.09 -0.04 1.49 1.26 2fg5A1 ILE 125 HG13 -0.00 0.04 -0.07 -0.04 1.21 1.13 2fg5A1 ILE 125 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 2fg5A1 ILE 125 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.81 2fg5A1 ARG 126 H -0.01 0.43 -0.08 -0.55 8.46 8.24 2fg5A1 ARG 126 HA -0.02 0.00 0.36 -0.75 4.34 3.93 2fg5A1 ARG 126 HB2 -0.02 -0.05 0.15 -0.04 1.90 1.94 2fg5A1 ARG 126 HB3 -0.02 0.05 0.09 -0.04 1.80 1.88 2fg5A1 ARG 126 HG2 -0.03 -0.03 -0.51 -0.04 1.67 1.05 2fg5A1 ARG 126 HG3 -0.03 0.02 -0.03 -0.04 1.67 1.59 2fg5A1 ARG 126 HD2 -0.02 0.02 -0.11 -0.04 3.22 3.06 2fg5A1 ARG 126 HD3 -0.04 -0.11 -0.25 -0.04 3.22 2.78 2fg5A1 GLU 127 H -0.02 0.71 0.48 -0.55 8.60 9.22 2fg5A1 GLU 127 HA -0.02 0.21 0.79 -0.75 4.29 4.52 2fg5A1 GLU 127 HB2 -0.01 -0.12 -0.33 -0.04 2.09 1.59 2fg5A1 GLU 127 HB3 -0.02 -0.15 0.06 -0.04 1.99 1.84 2fg5A1 GLU 127 HG2 0.00 0.02 0.06 -0.04 2.34 2.37 2fg5A1 GLU 127 HG3 -0.00 0.31 -0.21 -0.04 2.34 2.39 2fg5A1 VAL 128 H -0.04 0.28 0.14 -0.55 8.24 8.07 2fg5A1 VAL 128 HA -0.17 0.24 0.91 -0.75 4.13 4.36 2fg5A1 VAL 128 HB -0.03 -0.06 0.10 -0.04 2.12 2.09 2fg5A1 VAL 128 HG13 -0.92 0.02 -0.16 -0.04 0.97 -0.13 2fg5A1 VAL 128 HG23 -0.17 -0.01 -0.25 -0.04 0.95 0.49 2fg5A1 PRO 129 HA -0.05 0.08 0.43 -0.51 4.44 4.40 2fg5A1 PRO 129 HB2 -0.05 -0.18 0.02 -0.04 2.28 2.04 2fg5A1 PRO 129 HB3 -0.03 0.07 0.09 -0.04 2.02 2.10 2fg5A1 PRO 129 HG2 -0.03 0.07 0.04 -0.04 2.03 2.07 2fg5A1 PRO 129 HG3 -0.03 0.12 -0.02 -0.04 2.03 2.05 2fg5A1 PRO 129 HD2 -0.11 0.07 0.16 -0.04 3.68 3.77 2fg5A1 PRO 129 HD3 -0.07 0.35 -0.02 -0.04 3.65 3.87 2fg5A1 LEU 130 H -0.03 0.19 0.19 -0.55 8.37 8.17 2fg5A1 LEU 130 HA -0.02 0.11 0.40 -0.75 4.35 4.09 2fg5A1 LEU 130 HB2 -0.01 0.05 0.14 -0.04 1.64 1.78 2fg5A1 LEU 130 HB3 -0.01 -0.01 0.15 -0.04 1.64 1.73 2fg5A1 LEU 130 HG 0.00 0.01 -0.19 -0.04 1.64 1.42 2fg5A1 LEU 130 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2fg5A1 LEU 130 HD23 -0.01 0.02 0.00 -0.04 0.89 0.86 2fg5A1 LYS 131 H -0.02 0.11 -0.11 -0.55 8.42 7.85 2fg5A1 LYS 131 HA 0.01 0.10 0.39 -0.75 4.32 4.06 2fg5A1 LYS 131 HB2 -0.00 0.01 0.08 -0.04 1.87 1.92 2fg5A1 LYS 131 HB3 -0.00 0.01 -0.01 -0.04 1.79 1.75 2fg5A1 ASP 132 H -0.04 0.15 -0.34 -0.55 8.40 7.62 2fg5A1 ASP 132 HA 0.05 0.09 0.49 -0.75 4.63 4.51 2fg5A1 ASP 132 HB2 -0.14 0.14 0.04 -0.04 2.71 2.71 2fg5A1 ASP 132 HB3 0.00 0.02 -0.05 -0.04 2.70 2.63 2fg5A1 ALA 133 H -0.09 0.32 -0.25 -0.55 8.40 7.82 2fg5A1 ALA 133 HA 0.24 0.09 0.52 -0.75 4.34 4.44 2fg5A1 ALA 133 HB3 -0.09 0.02 -0.01 -0.04 1.41 1.29 2fg5A1 LYS 134 H 0.04 0.53 -0.04 -0.55 8.42 8.41 2fg5A1 LYS 134 HA 0.07 0.06 0.45 -0.75 4.32 4.14 2fg5A1 LYS 134 HB2 0.03 -0.00 0.14 -0.04 1.87 1.99 2fg5A1 LYS 134 HB3 0.03 0.02 -0.05 -0.04 1.79 1.76 2fg5A1 LYS 134 HG2 0.03 0.03 0.02 -0.04 1.46 1.50 2fg5A1 LYS 134 HG3 0.03 0.01 -0.04 -0.04 1.46 1.42 2fg5A1 LYS 134 HD2 0.01 -0.08 -0.09 -0.04 1.69 1.49 2fg5A1 LYS 134 HD3 0.02 0.04 -0.02 -0.04 1.68 1.67 2fg5A1 LYS 134 HE2 0.01 0.06 -0.00 -0.04 2.99 3.02 2fg5A1 LYS 134 HE3 0.01 -0.06 -0.05 -0.04 2.99 2.86 2fg5A1 GLU 135 H 0.08 0.42 -0.22 -0.55 8.60 8.33 2fg5A1 GLU 135 HA 0.05 0.06 0.44 -0.75 4.29 4.08 2fg5A1 GLU 135 HB2 0.10 0.06 0.13 -0.04 2.09 2.34 2fg5A1 GLU 135 HB3 0.07 0.00 -0.02 -0.04 1.99 2.01 2fg5A1 GLU 135 HG2 0.04 -0.01 0.02 -0.04 2.34 2.35 2fg5A1 GLU 135 HG3 0.04 0.06 0.08 -0.04 2.34 2.48 2fg5A1 TYR 136 H 0.26 0.34 -0.23 -0.55 8.29 8.12 2fg5A1 TYR 136 HA 0.03 0.05 0.34 -0.75 4.56 4.23 2fg5A1 TYR 136 HB2 0.14 0.04 0.11 -0.04 3.06 3.31 2fg5A1 TYR 136 HB3 0.17 0.05 0.09 -0.04 2.98 3.25 2fg5A1 TYR 136 HD2 -0.01 -0.00 -0.11 -0.04 7.15 6.99 2fg5A1 TYR 136 HE2 -0.08 -0.00 -0.10 -0.04 6.85 6.63 2fg5A1 ALA 137 H 0.16 0.42 -0.37 -0.55 8.40 8.07 2fg5A1 ALA 137 HA -0.05 0.01 0.25 -0.75 4.34 3.80 2fg5A1 ALA 137 HB3 0.07 0.05 -0.15 -0.04 1.41 1.34 2fg5A1 GLU 138 H 0.01 0.40 -0.23 -0.55 8.60 8.23 2fg5A1 GLU 138 HA -0.02 0.07 0.57 -0.75 4.29 4.16 2fg5A1 GLU 138 HB2 0.01 0.08 0.17 -0.04 2.09 2.31 2fg5A1 GLU 138 HB3 0.00 0.06 0.15 -0.04 1.99 2.17 2fg5A1 GLU 138 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.29 2fg5A1 GLU 138 HG3 -0.00 -0.00 0.09 -0.04 2.34 2.39 2fg5A1 SER 139 H -0.06 0.57 -0.14 -0.55 8.46 8.29 2fg5A1 SER 139 HA -0.05 0.04 0.47 -0.75 4.49 4.20 2fg5A1 SER 139 HB2 -0.03 -0.08 0.14 -0.04 3.95 3.94 2fg5A1 SER 139 HB3 -0.02 0.05 0.09 -0.04 3.93 4.01 2fg5A1 ILE 140 H -0.14 0.16 -0.79 -0.55 8.25 6.93 2fg5A1 ILE 140 HA -0.12 0.13 0.64 -0.75 4.18 4.07 2fg5A1 ILE 140 HB -0.17 -0.02 0.12 -0.04 1.89 1.78 2fg5A1 ILE 140 HG12 -0.42 0.29 -0.02 -0.04 1.49 1.29 2fg5A1 ILE 140 HG13 -0.15 0.05 -0.23 -0.04 1.21 0.84 2fg5A1 ILE 140 HG23 -0.44 -0.02 -0.16 -0.04 0.93 0.27 2fg5A1 ILE 140 HD13 -0.20 -0.05 -0.13 -0.04 0.88 0.46 2fg5A1 GLY 141 H -0.07 0.23 -0.01 -0.55 8.43 8.04 2fg5A1 GLY 141 HA2 -0.03 -0.01 0.40 -0.51 4.01 3.87 2fg5A1 GLY 141 HA3 -0.03 0.01 0.42 -0.51 4.01 3.90 2fg5A1 ALA 142 H -0.05 0.75 0.13 -0.55 8.40 8.69 2fg5A1 ALA 142 HA -0.01 0.26 0.92 -0.75 4.34 4.76 2fg5A1 ALA 142 HB3 -0.02 -0.03 -0.09 -0.04 1.41 1.23 2fg5A1 ILE 143 H -0.01 0.37 0.29 -0.55 8.25 8.36 2fg5A1 ILE 143 HA 0.01 0.18 0.91 -0.75 4.18 4.53 2fg5A1 ILE 143 HB -0.01 -0.05 0.05 -0.04 1.89 1.84 2fg5A1 ILE 143 HG12 -0.02 0.17 0.08 -0.04 1.49 1.67 2fg5A1 ILE 143 HG13 -0.03 -0.17 -0.00 -0.04 1.21 0.97 2fg5A1 ILE 143 HG23 -0.00 0.03 -0.02 -0.04 0.93 0.89 2fg5A1 ILE 143 HD13 -0.05 0.00 -0.07 -0.04 0.88 0.71 2fg5A1 VAL 144 H 0.02 0.26 0.16 -0.55 8.24 8.12 2fg5A1 VAL 144 HA 0.05 0.31 0.92 -0.75 4.13 4.66 2fg5A1 VAL 144 HB 0.06 -0.01 -0.01 -0.04 2.12 2.11 2fg5A1 VAL 144 HG13 0.10 -0.05 -0.37 -0.04 0.97 0.60 2fg5A1 VAL 144 HG23 0.15 0.05 -0.22 -0.04 0.95 0.88 2fg5A1 VAL 145 H -0.00 0.63 0.27 -0.55 8.24 8.59 2fg5A1 VAL 145 HA -0.01 0.13 0.64 -0.75 4.13 4.13 2fg5A1 VAL 145 HB -0.05 0.03 -0.04 -0.04 2.12 2.02 2fg5A1 VAL 145 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 2fg5A1 VAL 145 HG23 -0.09 -0.02 -0.08 -0.04 0.95 0.73 2fg5A1 GLU 146 H -0.03 0.18 0.11 -0.55 8.60 8.32 2fg5A1 GLU 146 HA -0.10 0.07 0.88 -0.75 4.29 4.38 2fg5A1 GLU 146 HB2 -0.04 -0.02 0.14 -0.04 2.09 2.13 2fg5A1 GLU 146 HB3 -0.07 0.03 0.06 -0.04 1.99 1.98 2fg5A1 GLU 146 HG2 -0.04 0.01 0.05 -0.04 2.34 2.32 2fg5A1 GLU 146 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.27 2fg5A1 THR 147 H -0.13 0.43 -0.03 -0.55 8.28 8.00 2fg5A1 THR 147 HA -0.07 0.40 0.92 -0.75 4.39 4.89 2fg5A1 THR 147 HB -0.07 -0.04 -0.09 -0.04 4.32 4.08 2fg5A1 THR 147 HG23 -0.09 0.05 -0.34 -0.04 1.22 0.80 2fg5A1 SER 148 H -0.06 0.58 0.12 -0.55 8.46 8.55 2fg5A1 SER 148 HA -0.09 -0.06 0.60 -0.75 4.49 4.19 2fg5A1 SER 148 HB2 -0.09 -0.02 0.05 -0.04 3.95 3.86 2fg5A1 SER 148 HB3 -0.09 0.13 0.06 -0.04 3.93 3.99 2fg5A1 ALA 149 H -0.06 0.16 0.06 -0.55 8.40 8.02 2fg5A1 ALA 149 HA -0.01 0.14 0.45 -0.75 4.34 4.17 2fg5A1 ALA 149 HB3 0.10 0.07 -0.12 -0.04 1.41 1.43 2fg5A1 LYS 150 H -0.34 -0.07 -0.18 -0.55 8.42 7.28 2fg5A1 LYS 150 HA -1.77 0.14 0.29 -0.75 4.32 2.23 2fg5A1 LYS 150 HB2 -0.80 -0.03 0.05 -0.04 1.87 1.04 2fg5A1 LYS 150 HB3 -0.40 -0.11 0.02 -0.04 1.79 1.26 2fg5A1 LYS 150 HG2 -0.48 0.10 -0.22 -0.04 1.46 0.81 2fg5A1 LYS 150 HG3 -1.26 0.02 -0.04 -0.04 1.46 0.13 2fg5A1 LYS 150 HD2 -0.14 -0.04 -0.05 -0.04 1.69 1.43 2fg5A1 LYS 150 HD3 -0.17 0.00 -0.09 -0.04 1.68 1.38 2fg5A1 LYS 150 HE2 -0.05 0.04 -0.06 -0.04 2.99 2.87 2fg5A1 LYS 150 HE3 0.13 -0.01 -0.04 -0.04 2.99 3.03 2fg5A1 ASN 151 H -0.22 -0.10 -0.23 -0.55 8.53 7.44 2fg5A1 ASN 151 HA -0.13 0.28 0.70 -0.75 4.76 4.85 2fg5A1 ASN 151 HB2 -0.10 -0.13 -0.03 -0.04 2.88 2.58 2fg5A1 ASN 151 HB3 -0.08 0.09 0.07 -0.04 2.79 2.83 2fg5A1 ASN 151 HD21 -0.07 0.05 -0.02 -0.04 7.03 6.94 2fg5A1 ASN 151 HD22 -0.07 0.00 -0.03 -0.04 7.74 7.61 2fg5A1 ALA 152 H -0.11 0.14 -0.55 -0.55 8.40 7.33 2fg5A1 ALA 152 HA -0.02 -0.03 0.28 -0.75 4.34 3.81 2fg5A1 ALA 152 HB3 -0.01 0.06 -0.00 -0.04 1.41 1.41 2fg5A1 ILE 153 H -0.05 0.31 0.03 -0.55 8.25 7.98 2fg5A1 ILE 153 HA -0.02 0.25 0.91 -0.75 4.18 4.56 2fg5A1 ILE 153 HB -0.06 -0.22 0.02 -0.04 1.89 1.59 2fg5A1 ILE 153 HG12 -0.04 0.13 -0.10 -0.04 1.49 1.44 2fg5A1 ILE 153 HG13 -0.05 0.04 -0.49 -0.04 1.21 0.67 2fg5A1 ILE 153 HG23 -0.04 0.04 -0.13 -0.04 0.93 0.77 2fg5A1 ILE 153 HD13 -0.05 -0.02 -0.11 -0.04 0.88 0.66 2fg5A1 ASN 154 H -0.01 0.27 0.09 -0.55 8.53 8.33 2fg5A1 ASN 154 HA -0.01 -0.01 0.28 -0.75 4.76 4.27 2fg5A1 ASN 154 HB2 -0.04 0.24 -0.24 -0.04 2.88 2.79 2fg5A1 ASN 154 HB3 -0.05 -0.03 0.09 -0.04 2.79 2.76 2fg5A1 ASN 154 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 2fg5A1 ASN 154 HD22 -0.04 0.26 0.04 -0.04 7.74 7.97 2fg5A1 ILE 155 H 0.01 0.13 -0.51 -0.55 8.25 7.33 2fg5A1 ILE 155 HA -0.01 0.13 0.50 -0.75 4.18 4.05 2fg5A1 ILE 155 HB 0.10 0.03 -0.04 -0.04 1.89 1.94 2fg5A1 ILE 155 HG12 0.00 -0.04 -0.28 -0.04 1.49 1.13 2fg5A1 ILE 155 HG13 0.04 0.08 -0.09 -0.04 1.21 1.20 2fg5A1 ILE 155 HG23 0.19 0.03 -0.14 -0.04 0.93 0.96 2fg5A1 ILE 155 HD13 -0.01 -0.03 -0.19 -0.04 0.88 0.61 2fg5A1 GLU 156 H 0.10 0.12 -0.06 -0.55 8.60 8.21 2fg5A1 GLU 156 HA 0.28 0.17 0.37 -0.75 4.29 4.35 2fg5A1 GLU 156 HB2 0.13 0.03 0.09 -0.04 2.09 2.29 2fg5A1 GLU 156 HB3 0.08 -0.02 -0.01 -0.04 1.99 2.01 2fg5A1 GLU 156 HG2 0.10 0.05 -0.01 -0.04 2.34 2.43 2fg5A1 GLU 156 HG3 0.17 0.00 -0.02 -0.04 2.34 2.45 2fg5A1 GLU 157 H 0.02 -0.05 -0.42 -0.55 8.60 7.60 2fg5A1 GLU 157 HA 0.01 0.11 0.28 -0.75 4.29 3.94 2fg5A1 GLU 157 HB2 -0.02 -0.04 -0.00 -0.04 2.09 1.99 2fg5A1 GLU 157 HB3 -0.02 0.09 -0.05 -0.04 1.99 1.97 2fg5A1 GLU 157 HG2 -0.00 0.07 0.00 -0.04 2.34 2.37 2fg5A1 GLU 157 HG3 0.01 0.08 -0.02 -0.04 2.34 2.36 2fg5A1 LEU 158 H -0.09 0.36 -0.42 -0.55 8.37 7.67 2fg5A1 LEU 158 HA -0.18 0.04 0.37 -0.75 4.35 3.82 2fg5A1 LEU 158 HB2 -0.21 0.04 0.08 -0.04 1.64 1.50 2fg5A1 LEU 158 HB3 -0.35 0.20 0.11 -0.04 1.64 1.55 2fg5A1 LEU 158 HG -0.85 0.03 -0.33 -0.04 1.64 0.44 2fg5A1 LEU 158 HD13 -0.24 -0.01 -0.17 -0.04 0.93 0.47 2fg5A1 LEU 158 HD23 -0.41 -0.03 -0.13 -0.04 0.89 0.29 2fg5A1 PHE 159 H -0.13 0.35 -0.32 -0.55 8.34 7.68 2fg5A1 PHE 159 HA -0.33 0.06 0.55 -0.75 4.62 4.15 2fg5A1 PHE 159 HB2 -0.64 0.11 0.07 -0.04 3.15 2.65 2fg5A1 PHE 159 HB3 -0.75 0.02 -0.02 -0.04 3.06 2.27 2fg5A1 PHE 159 HD2 -1.25 0.15 -0.05 -0.04 7.28 6.09 2fg5A1 PHE 159 HE2 -0.49 -0.03 -0.14 -0.04 7.38 6.67 2fg5A1 PHE 159 HZ -0.31 -0.06 -0.16 -0.04 7.32 6.75 2fg5A1 GLN 160 H 0.04 0.43 -0.05 -0.55 8.47 8.34 2fg5A1 GLN 160 HA 0.11 0.07 0.49 -0.75 4.36 4.28 2fg5A1 GLN 160 HB2 0.03 -0.02 0.09 -0.04 2.15 2.21 2fg5A1 GLN 160 HB3 0.04 -0.00 -0.03 -0.04 2.02 1.98 2fg5A1 GLN 160 HG2 0.07 0.04 0.01 -0.04 2.40 2.48 2fg5A1 GLN 160 HG3 0.11 0.07 -0.03 -0.04 2.39 2.49 2fg5A1 GLN 160 HE21 0.05 -0.04 -0.07 -0.04 6.97 6.86 2fg5A1 GLN 160 HE22 0.07 0.06 -0.06 -0.04 7.69 7.73 2fg5A1 GLY 161 H -0.04 0.34 -0.57 -0.55 8.43 7.61 2fg5A1 GLY 161 HA2 0.00 0.02 0.41 -0.51 4.01 3.93 2fg5A1 GLY 161 HA3 -0.04 0.05 0.21 -0.51 4.01 3.72 2fg5A1 ILE 162 H -0.03 0.23 -0.17 -0.55 8.25 7.73 2fg5A1 ILE 162 HA 0.06 0.07 0.37 -0.75 4.18 3.93 2fg5A1 ILE 162 HB 0.18 0.07 0.10 -0.04 1.89 2.20 2fg5A1 ILE 162 HG12 -0.02 0.02 -0.13 -0.04 1.49 1.33 2fg5A1 ILE 162 HG13 -0.13 0.03 -0.03 -0.04 1.21 1.04 2fg5A1 ILE 162 HG23 0.31 0.01 -0.25 -0.04 0.93 0.96 2fg5A1 ILE 162 HD13 -0.30 -0.04 -0.14 -0.04 0.88 0.36 2fg5A1 SER 163 H 0.26 0.51 -0.14 -0.55 8.46 8.54 2fg5A1 SER 163 HA 0.34 0.03 0.27 -0.75 4.49 4.37 2fg5A1 SER 163 HB2 0.12 0.01 0.11 -0.04 3.95 4.15 2fg5A1 SER 163 HB3 -0.11 -0.02 -0.06 -0.04 3.93 3.69 2fg5A1 ARG 164 H 0.07 0.43 -0.35 -0.55 8.46 8.05 2fg5A1 ARG 164 HA 0.03 -0.01 0.35 -0.75 4.34 3.96 2fg5A1 GLN 165 H 0.07 0.36 -0.36 -0.55 8.47 7.99 2fg5A1 GLN 165 HA 0.04 0.04 0.52 -0.75 4.36 4.20 2fg5A1 GLN 165 HB2 0.05 0.10 0.13 -0.04 2.15 2.39 2fg5A1 GLN 165 HB3 0.03 -0.04 0.22 -0.04 2.02 2.20 2fg5A1 GLN 165 HG2 0.02 -0.05 -0.00 -0.04 2.40 2.33 2fg5A1 GLN 165 HG3 0.02 0.02 -0.00 -0.04 2.39 2.40 2fg5A1 GLN 165 HE21 0.00 -0.05 0.01 -0.04 6.97 6.89 2fg5A1 GLN 165 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 2fg5A1 ILE 166 H 0.08 0.41 -0.60 -0.55 8.25 7.59 2fg5A1 ILE 166 HA 0.05 0.14 0.74 -0.75 4.18 4.36 2fg5A1 ILE 166 HB 0.16 0.09 -0.01 -0.04 1.89 2.09 2fg5A1 ILE 166 HG12 0.05 0.03 -0.02 -0.04 1.49 1.51 2fg5A1 ILE 166 HG13 0.09 0.05 -0.67 -0.04 1.21 0.64 2fg5A1 ILE 166 HG23 0.01 -0.05 -0.12 -0.04 0.93 0.73 2fg5A1 ILE 166 HD13 0.07 -0.04 -0.16 -0.04 0.88 0.72 2fg5A1 PRO 167 HA 0.03 0.06 0.15 -0.51 4.44 4.18 2fg5A1 PRO 167 HB2 0.02 0.01 0.05 -0.04 2.28 2.32 2fg5A1 PRO 167 HB3 0.02 -0.00 0.06 -0.04 2.02 2.07 2fg5A1 PRO 167 HG2 0.02 0.04 0.04 -0.04 2.03 2.08 2fg5A1 PRO 167 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 2fg5A1 PRO 167 HD2 0.03 0.17 0.22 -0.04 3.68 4.05 2fg5A1 PRO 167 HD3 0.03 0.12 0.07 -0.04 3.65 3.83