============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 6 0.900 -6.534 -8.129 -6.252 -99.200 -91.000 PHE 12 1.000 5.969 -5.825 -11.403 -99.200 -91.000 PHE 27 1.000 5.597 -4.221 -5.193 -99.200 -91.000 TRP 28 1.040 -2.269 -6.766 -1.887 -99.200 -91.000 TRP6 28 1.020 -3.769 -8.295 -0.813 -99.200 -91.000 TRP 31 1.040 0.732 -10.695 6.675 -99.200 -91.000 TRP6 31 1.020 2.352 -9.013 7.235 -99.200 -91.000 TYR 49 0.840 -6.654 10.404 -10.208 -99.200 -91.000 TYR 70 0.840 9.984 -3.809 -9.532 -99.200 -91.000 PHE 81 1.000 6.524 -0.270 -11.621 -99.200 -91.000 PHE 102 1.000 2.841 9.297 -5.030 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xobA9 SER 1 H -0.02 0.00 -0.00 -0.55 8.46 7.89 1xobA9 SER 1 HA 0.14 0.04 0.11 -0.75 4.49 4.02 1xobA9 SER 1 HB2 -0.04 0.00 -0.07 -0.04 3.95 3.80 1xobA9 SER 1 HB3 -0.11 0.03 0.04 -0.04 3.93 3.85 1xobA9 ASP 2 H -0.02 0.15 0.05 -0.55 8.40 8.03 1xobA9 ASP 2 HA -0.02 0.13 0.55 -0.75 4.63 4.54 1xobA9 ASP 2 HB2 -0.02 -0.02 0.08 -0.04 2.71 2.71 1xobA9 ASP 2 HB3 -0.02 -0.03 0.10 -0.04 2.70 2.71 1xobA9 LYS 3 H -0.01 0.01 -0.09 -0.55 8.42 7.78 1xobA9 LYS 3 HA 0.00 0.20 0.54 -0.75 4.32 4.31 1xobA9 LYS 3 HB2 0.00 -0.02 0.05 -0.04 1.87 1.86 1xobA9 LYS 3 HB3 0.00 0.05 0.11 -0.04 1.79 1.91 1xobA9 LYS 3 HG2 -0.00 0.15 -0.09 -0.04 1.46 1.47 1xobA9 LYS 3 HG3 -0.00 -0.14 -0.41 -0.04 1.46 0.87 1xobA9 LYS 3 HD2 0.00 -0.01 -0.09 -0.04 1.69 1.56 1xobA9 LYS 3 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 1xobA9 LYS 3 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 1xobA9 LYS 3 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 1xobA9 ILE 4 H 0.02 0.20 -0.28 -0.55 8.25 7.64 1xobA9 ILE 4 HA -0.01 0.39 0.84 -0.75 4.18 4.65 1xobA9 ILE 4 HB 0.04 -0.06 -0.07 -0.04 1.89 1.75 1xobA9 ILE 4 HG12 -0.04 0.19 -0.29 -0.04 1.49 1.31 1xobA9 ILE 4 HG13 -0.02 -0.26 -0.36 -0.04 1.21 0.53 1xobA9 ILE 4 HG23 -0.15 -0.01 -0.43 -0.04 0.93 0.30 1xobA9 ILE 4 HD13 -0.10 -0.02 -0.23 -0.04 0.88 0.49 1xobA9 ILE 5 H -0.02 0.75 0.32 -0.55 8.25 8.75 1xobA9 ILE 5 HA 0.05 0.11 0.64 -0.75 4.18 4.22 1xobA9 ILE 5 HB -0.05 -0.05 0.09 -0.04 1.89 1.84 1xobA9 ILE 5 HG12 -0.02 0.14 -0.03 -0.04 1.49 1.54 1xobA9 ILE 5 HG13 -0.04 0.03 -0.08 -0.04 1.21 1.08 1xobA9 ILE 5 HG23 -0.03 0.00 -0.19 -0.04 0.93 0.67 1xobA9 ILE 5 HD13 -0.01 0.00 -0.20 -0.04 0.88 0.64 1xobA9 HIS 6 H 0.20 0.24 0.15 -0.55 8.41 8.46 1xobA9 HIS 6 HA 0.06 0.19 0.76 -0.75 4.63 4.88 1xobA9 HIS 6 HB2 0.03 0.01 0.19 -0.04 3.26 3.46 1xobA9 HIS 6 HB3 0.10 -0.00 0.05 -0.04 3.20 3.31 1xobA9 HIS 6 HD2 -0.03 0.17 -0.20 -0.04 6.97 6.85 1xobA9 HIS 6 HE1 -0.16 -0.04 -0.06 -0.04 7.75 7.45 1xobA9 LEU 7 H 0.01 0.66 0.36 -0.55 8.37 8.85 1xobA9 LEU 7 HA -0.01 0.10 0.57 -0.75 4.35 4.26 1xobA9 LEU 7 HB2 -0.06 -0.06 -0.14 -0.04 1.64 1.33 1xobA9 LEU 7 HB3 -0.05 -0.03 -0.05 -0.04 1.64 1.46 1xobA9 LEU 7 HG -0.10 0.13 -0.13 -0.04 1.64 1.49 1xobA9 LEU 7 HD13 -0.33 -0.00 -0.20 -0.04 0.93 0.36 1xobA9 LEU 7 HD23 -0.17 0.01 -0.25 -0.04 0.89 0.44 1xobA9 THR 8 H 0.03 0.23 0.17 -0.55 8.28 8.16 1xobA9 THR 8 HA 0.02 0.20 0.67 -0.75 4.39 4.53 1xobA9 THR 8 HB 0.02 0.00 0.13 -0.04 4.32 4.44 1xobA9 THR 8 HG23 0.04 0.07 -0.18 -0.04 1.22 1.10 1xobA9 ASP 9 H 0.03 0.23 0.13 -0.55 8.40 8.24 1xobA9 ASP 9 HA 0.07 0.13 0.39 -0.75 4.63 4.47 1xobA9 ASP 9 HB2 0.01 -0.02 0.11 -0.04 2.71 2.77 1xobA9 ASP 9 HB3 0.02 0.02 0.12 -0.04 2.70 2.82 1xobA9 ASP 10 H 0.04 0.06 -0.08 -0.55 8.40 7.87 1xobA9 ASP 10 HA 0.04 0.14 0.38 -0.75 4.63 4.44 1xobA9 ASP 10 HB2 0.02 0.04 0.09 -0.04 2.71 2.82 1xobA9 ASP 10 HB3 0.03 -0.06 0.06 -0.04 2.70 2.68 1xobA9 SER 11 H 0.05 -0.01 -0.30 -0.55 8.46 7.64 1xobA9 SER 11 HA 0.02 0.15 0.45 -0.75 4.49 4.35 1xobA9 SER 11 HB2 -0.01 0.08 0.05 -0.04 3.95 4.03 1xobA9 SER 11 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 1xobA9 PHE 12 H 0.15 0.43 -0.27 -0.55 8.34 8.10 1xobA9 PHE 12 HA -0.11 -0.02 0.29 -0.75 4.62 4.02 1xobA9 PHE 12 HB2 -0.04 0.06 0.16 -0.04 3.15 3.29 1xobA9 PHE 12 HB3 -0.00 0.10 0.08 -0.04 3.06 3.20 1xobA9 PHE 12 HD2 -0.11 -0.03 -0.22 -0.04 7.28 6.89 1xobA9 PHE 12 HE2 -0.36 0.03 -0.09 -0.04 7.38 6.92 1xobA9 PHE 12 HZ -0.81 0.07 -0.07 -0.04 7.32 6.47 1xobA9 ASP 13 H 0.17 0.28 -0.31 -0.55 8.40 7.99 1xobA9 ASP 13 HA 0.13 0.04 0.41 -0.75 4.63 4.46 1xobA9 ASP 13 HB2 0.11 0.04 0.09 -0.04 2.71 2.90 1xobA9 ASP 13 HB3 0.06 0.02 0.12 -0.04 2.70 2.85 1xobA9 THR 14 H 0.00 0.18 -0.06 -0.55 8.28 7.86 1xobA9 THR 14 HA -0.02 0.06 0.35 -0.75 4.39 4.02 1xobA9 THR 14 HB -0.02 0.04 0.06 -0.04 4.32 4.35 1xobA9 THR 14 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.14 1xobA9 ASP 15 H -0.10 0.58 -0.17 -0.55 8.40 8.17 1xobA9 ASP 15 HA -0.11 0.08 0.33 -0.75 4.63 4.17 1xobA9 ASP 15 HB2 -0.26 -0.06 -0.13 -0.04 2.71 2.23 1xobA9 ASP 15 HB3 -0.18 -0.00 -0.15 -0.04 2.70 2.33 1xobA9 VAL 16 H -0.38 0.57 -0.06 -0.55 8.24 7.82 1xobA9 VAL 16 HA -0.37 0.16 0.76 -0.75 4.13 3.93 1xobA9 VAL 16 HB -1.28 0.04 0.13 -0.04 2.12 0.97 1xobA9 VAL 16 HG13 -1.34 0.00 -0.11 -0.04 0.97 -0.51 1xobA9 VAL 16 HG23 -1.03 -0.03 -0.13 -0.04 0.95 -0.27 1xobA9 LEU 17 H -0.23 0.30 0.23 -0.55 8.37 8.13 1xobA9 LEU 17 HA -0.02 0.02 0.42 -0.75 4.35 4.02 1xobA9 LEU 17 HB2 0.05 0.03 0.20 -0.04 1.64 1.88 1xobA9 LEU 17 HB3 0.08 -0.00 0.10 -0.04 1.64 1.77 1xobA9 LEU 17 HG 0.18 -0.03 0.03 -0.04 1.64 1.78 1xobA9 LEU 17 HD13 0.26 -0.02 -0.00 -0.04 0.93 1.12 1xobA9 LEU 17 HD23 0.23 0.00 -0.00 -0.04 0.89 1.07 1xobA9 LYS 18 H -0.06 0.46 -0.17 -0.55 8.42 8.09 1xobA9 LYS 18 HA -0.01 0.09 0.58 -0.75 4.32 4.24 1xobA9 LYS 18 HB2 -0.03 0.18 0.11 -0.04 1.87 2.10 1xobA9 LYS 18 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.82 1xobA9 LYS 18 HG2 0.01 0.01 -0.11 -0.04 1.46 1.33 1xobA9 LYS 18 HG3 0.00 0.03 -0.20 -0.04 1.46 1.26 1xobA9 LYS 18 HD2 0.01 -0.07 -0.11 -0.04 1.69 1.48 1xobA9 LYS 18 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1xobA9 LYS 18 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 1xobA9 LYS 18 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.90 1xobA9 ALA 19 H -0.07 0.40 -0.71 -0.55 8.40 7.47 1xobA9 ALA 19 HA -0.04 0.07 0.59 -0.75 4.34 4.20 1xobA9 ALA 19 HB3 -0.08 0.05 0.01 -0.04 1.41 1.36 1xobA9 ASP 20 H -0.01 0.25 0.07 -0.55 8.40 8.17 1xobA9 ASP 20 HA 0.01 0.04 0.59 -0.75 4.63 4.51 1xobA9 ASP 20 HB2 0.00 0.02 0.09 -0.04 2.71 2.79 1xobA9 ASP 20 HB3 -0.00 -0.01 0.22 -0.04 2.70 2.87 1xobA9 GLY 21 H 0.00 0.61 0.24 -0.55 8.43 8.74 1xobA9 GLY 21 HA2 0.00 0.09 0.39 -0.51 4.01 3.99 1xobA9 GLY 21 HA3 -0.01 0.06 0.24 -0.51 4.01 3.79 1xobA9 ALA 22 H -0.00 0.22 0.15 -0.55 8.40 8.22 1xobA9 ALA 22 HA 0.01 0.30 0.87 -0.75 4.34 4.77 1xobA9 ALA 22 HB3 -0.03 0.05 0.16 -0.04 1.41 1.55 1xobA9 ILE 23 H 0.06 0.82 0.35 -0.55 8.25 8.93 1xobA9 ILE 23 HA -0.01 0.19 0.99 -0.75 4.18 4.60 1xobA9 ILE 23 HB -0.01 -0.06 0.13 -0.04 1.89 1.91 1xobA9 ILE 23 HG12 -0.03 0.02 -0.49 -0.04 1.49 0.95 1xobA9 ILE 23 HG13 -0.04 0.11 -0.20 -0.04 1.21 1.04 1xobA9 ILE 23 HG23 -0.10 -0.02 -0.21 -0.04 0.93 0.56 1xobA9 ILE 23 HD13 -0.11 -0.02 -0.02 -0.04 0.88 0.69 1xobA9 LEU 24 H 0.01 0.61 0.14 -0.55 8.37 8.58 1xobA9 LEU 24 HA 0.10 0.12 0.76 -0.75 4.35 4.58 1xobA9 LEU 24 HB2 0.02 0.03 -0.05 -0.04 1.64 1.61 1xobA9 LEU 24 HB3 0.01 -0.06 0.14 -0.04 1.64 1.68 1xobA9 LEU 24 HG 0.06 -0.01 -0.32 -0.04 1.64 1.32 1xobA9 LEU 24 HD13 0.15 0.01 -0.21 -0.04 0.93 0.83 1xobA9 LEU 24 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 1xobA9 VAL 25 H 0.22 0.80 0.35 -0.55 8.24 9.06 1xobA9 VAL 25 HA 0.02 0.07 0.65 -0.75 4.13 4.11 1xobA9 VAL 25 HB 0.46 0.08 0.23 -0.04 2.12 2.85 1xobA9 VAL 25 HG13 -0.08 -0.04 -0.24 -0.04 0.97 0.57 1xobA9 VAL 25 HG23 -0.15 0.02 -0.10 -0.04 0.95 0.68 1xobA9 ASP 26 H 0.04 0.71 0.29 -0.55 8.40 8.89 1xobA9 ASP 26 HA 0.19 0.24 0.81 -0.75 4.63 5.12 1xobA9 ASP 26 HB2 0.03 0.01 -0.04 -0.04 2.71 2.67 1xobA9 ASP 26 HB3 -0.01 0.07 0.24 -0.04 2.70 2.97 1xobA9 PHE 27 H 0.51 0.86 0.36 -0.55 8.34 9.52 1xobA9 PHE 27 HA 0.12 0.13 0.76 -0.75 4.62 4.87 1xobA9 PHE 27 HB2 0.06 -0.03 0.26 -0.04 3.15 3.39 1xobA9 PHE 27 HB3 0.03 -0.03 0.07 -0.04 3.06 3.09 1xobA9 PHE 27 HD2 0.08 0.09 -0.05 -0.04 7.28 7.36 1xobA9 PHE 27 HE2 0.16 0.04 -0.21 -0.04 7.38 7.33 1xobA9 PHE 27 HZ -0.02 0.04 -0.08 -0.04 7.32 7.22 1xobA9 TRP 28 H 0.00 0.73 0.44 -0.55 7.97 8.59 1xobA9 TRP 28 HA -0.10 0.11 0.80 -0.75 4.62 4.67 1xobA9 TRP 28 HB2 -0.12 -0.06 0.01 -0.04 3.23 3.02 1xobA9 TRP 28 HB3 -0.07 0.10 -0.25 -0.04 3.23 2.96 1xobA9 TRP 28 HD1 -0.12 0.18 -0.03 -0.04 7.22 7.20 1xobA9 TRP 28 HE1 -0.19 0.02 -0.52 -0.04 10.20 9.47 1xobA9 TRP 28 HE3 -0.13 0.05 -0.47 -0.04 7.59 7.00 1xobA9 TRP 28 HZ2 0.10 0.06 -0.08 -0.04 7.44 7.48 1xobA9 TRP 28 HZ3 -0.04 0.01 -0.10 -0.04 7.13 6.97 1xobA9 TRP 28 HH2 0.05 0.06 -0.05 -0.04 7.19 7.21 1xobA9 ALA 29 H -0.01 0.34 0.15 -0.55 8.40 8.33 1xobA9 ALA 29 HA -0.72 0.02 0.70 -0.75 4.34 3.59 1xobA9 ALA 29 HB3 -1.03 0.04 0.02 -0.04 1.41 0.40 1xobA9 GLU 30 H -0.35 0.16 0.12 -0.55 8.60 7.99 1xobA9 GLU 30 HA 0.37 0.11 0.31 -0.75 4.29 4.32 1xobA9 GLU 30 HB2 0.20 0.10 0.03 -0.04 2.09 2.38 1xobA9 GLU 30 HB3 0.28 0.02 0.10 -0.04 1.99 2.35 1xobA9 GLU 30 HG2 0.20 0.03 -0.03 -0.04 2.34 2.50 1xobA9 GLU 30 HG3 0.13 0.10 0.01 -0.04 2.34 2.53 1xobA9 TRP 31 H -0.31 0.01 -0.25 -0.55 7.97 6.87 1xobA9 TRP 31 HA 0.06 0.15 0.50 -0.75 4.62 4.58 1xobA9 TRP 31 HB2 0.03 0.06 0.06 -0.04 3.23 3.34 1xobA9 TRP 31 HB3 0.03 0.02 0.06 -0.04 3.23 3.30 1xobA9 TRP 31 HD1 -0.01 -0.00 0.01 -0.04 7.22 7.18 1xobA9 TRP 31 HE1 -0.04 0.00 -0.00 -0.04 10.20 10.12 1xobA9 TRP 31 HE3 0.03 -0.00 -0.36 -0.04 7.59 7.22 1xobA9 TRP 31 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.36 1xobA9 TRP 31 HZ3 0.02 0.04 -0.05 -0.04 7.13 7.09 1xobA9 TRP 31 HH2 0.01 0.05 -0.03 -0.04 7.19 7.17 1xobA9 CYS 32 H -0.73 0.27 -0.39 -0.55 8.50 7.10 1xobA9 CYS 32 HA -0.02 0.13 0.47 -0.75 4.58 4.40 1xobA9 CYS 32 HB2 -1.41 -0.01 0.05 -0.04 2.97 1.55 1xobA9 CYS 32 HB3 -0.53 -0.03 0.22 -0.04 2.97 2.58 1xobA9 GLY 33 H 0.10 0.56 0.22 -0.55 8.43 8.76 1xobA9 GLY 33 HA2 0.05 0.06 0.32 -0.51 4.01 3.92 1xobA9 GLY 33 HA3 0.05 0.08 0.35 -0.51 4.01 3.98 1xobA9 PRO 34 HA -0.00 0.03 0.40 -0.51 4.44 4.36 1xobA9 PRO 34 HB2 -0.01 0.03 0.05 -0.04 2.28 2.32 1xobA9 PRO 34 HB3 0.00 0.02 0.15 -0.04 2.02 2.16 1xobA9 PRO 34 HG2 -0.01 0.10 0.05 -0.04 2.03 2.13 1xobA9 PRO 34 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 1xobA9 PRO 34 HD2 0.03 0.05 -0.22 -0.04 3.68 3.50 1xobA9 PRO 34 HD3 0.03 0.13 0.11 -0.04 3.65 3.88 1xobA9 CYS 35 H -0.02 0.73 -0.14 -0.55 8.50 8.52 1xobA9 CYS 35 HA -0.01 0.01 0.40 -0.75 4.58 4.22 1xobA9 CYS 35 HB2 0.04 0.18 0.04 -0.04 2.97 3.19 1xobA9 CYS 35 HB3 0.11 -0.08 -0.04 -0.04 2.97 2.92 1xobA9 LYS 36 H -0.01 0.47 -0.15 -0.55 8.42 8.17 1xobA9 LYS 36 HA -0.09 -0.00 0.41 -0.75 4.32 3.88 1xobA9 LYS 36 HB2 0.00 0.17 0.11 -0.04 1.87 2.11 1xobA9 LYS 36 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.76 1xobA9 LYS 36 HG2 -0.01 -0.06 -0.00 -0.04 1.46 1.34 1xobA9 LYS 36 HG3 0.03 -0.06 -0.05 -0.04 1.46 1.34 1xobA9 LYS 36 HD2 0.04 -0.04 0.01 -0.04 1.69 1.66 1xobA9 LYS 36 HD3 0.08 0.05 0.05 -0.04 1.68 1.82 1xobA9 LYS 36 HE2 0.05 -0.04 -0.19 -0.04 2.99 2.77 1xobA9 LYS 36 HE3 0.04 -0.03 0.02 -0.04 2.99 2.98 1xobA9 MET 37 H -0.02 0.23 -0.31 -0.55 8.47 7.83 1xobA9 MET 37 HA -0.02 0.07 0.51 -0.75 4.52 4.33 1xobA9 MET 37 HB2 -0.01 0.07 0.18 -0.04 2.15 2.35 1xobA9 MET 37 HB3 -0.01 -0.03 0.06 -0.04 2.03 2.01 1xobA9 MET 37 HG2 -0.00 0.08 -0.12 -0.04 2.63 2.55 1xobA9 MET 37 HG3 0.00 -0.02 -0.03 -0.04 2.56 2.47 1xobA9 MET 37 HE3 0.01 0.00 -0.05 -0.04 2.10 2.02 1xobA9 ILE 38 H -0.04 0.63 0.02 -0.55 8.25 8.31 1xobA9 ILE 38 HA -0.04 0.04 0.59 -0.75 4.18 4.02 1xobA9 ILE 38 HB -0.05 -0.06 0.04 -0.04 1.89 1.79 1xobA9 ILE 38 HG12 -0.04 0.10 0.12 -0.04 1.49 1.62 1xobA9 ILE 38 HG13 -0.08 0.05 -0.08 -0.04 1.21 1.06 1xobA9 ILE 38 HG23 -0.03 0.04 0.06 -0.04 0.93 0.96 1xobA9 ILE 38 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.68 1xobA9 ALA 39 H -0.10 0.53 -0.18 -0.55 8.40 8.11 1xobA9 ALA 39 HA -0.16 -0.05 0.30 -0.75 4.34 3.68 1xobA9 ALA 39 HB3 -0.18 0.05 0.07 -0.04 1.41 1.31 1xobA9 PRO 40 HA -0.04 0.01 0.40 -0.51 4.44 4.30 1xobA9 PRO 40 HB2 -0.02 0.02 0.00 -0.04 2.28 2.24 1xobA9 PRO 40 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 1xobA9 PRO 40 HG2 -0.03 0.09 0.08 -0.04 2.03 2.13 1xobA9 PRO 40 HG3 -0.03 0.04 0.09 -0.04 2.03 2.08 1xobA9 PRO 40 HD2 -0.06 0.22 -0.37 -0.04 3.68 3.43 1xobA9 PRO 40 HD3 -0.06 0.10 0.10 -0.04 3.65 3.75 1xobA9 ILE 41 H -0.04 0.34 -0.26 -0.55 8.25 7.75 1xobA9 ILE 41 HA -0.01 -0.01 0.42 -0.75 4.18 3.83 1xobA9 ILE 41 HB -0.02 0.12 0.14 -0.04 1.89 2.08 1xobA9 ILE 41 HG12 -0.01 -0.08 0.08 -0.04 1.49 1.44 1xobA9 ILE 41 HG13 -0.02 0.20 0.19 -0.04 1.21 1.53 1xobA9 ILE 41 HG23 0.00 -0.03 -0.05 -0.04 0.93 0.81 1xobA9 ILE 41 HD13 -0.02 -0.05 0.04 -0.04 0.88 0.81 1xobA9 LEU 42 H -0.05 0.71 -0.09 -0.55 8.37 8.40 1xobA9 LEU 42 HA -0.02 -0.00 0.34 -0.75 4.35 3.92 1xobA9 LEU 42 HB2 -0.09 0.14 0.07 -0.04 1.64 1.72 1xobA9 LEU 42 HB3 -0.07 -0.03 -0.06 -0.04 1.64 1.43 1xobA9 LEU 42 HG -0.05 0.02 -0.12 -0.04 1.64 1.45 1xobA9 LEU 42 HD13 -0.11 -0.01 -0.15 -0.04 0.93 0.62 1xobA9 LEU 42 HD23 -0.03 0.00 -0.09 -0.04 0.89 0.74 1xobA9 ASP 43 H -0.04 0.58 -0.18 -0.55 8.40 8.21 1xobA9 ASP 43 HA -0.02 -0.03 0.39 -0.75 4.63 4.22 1xobA9 ASP 43 HB2 -0.03 0.15 0.19 -0.04 2.71 2.98 1xobA9 ASP 43 HB3 -0.02 -0.03 0.02 -0.04 2.70 2.63 1xobA9 GLU 44 H -0.01 0.67 -0.05 -0.55 8.60 8.66 1xobA9 GLU 44 HA 0.00 0.00 0.42 -0.75 4.29 3.96 1xobA9 GLU 44 HB2 0.01 0.11 0.24 -0.04 2.09 2.40 1xobA9 GLU 44 HB3 0.01 -0.04 0.04 -0.04 1.99 1.95 1xobA9 GLU 44 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.30 1xobA9 GLU 44 HG3 -0.01 0.11 0.08 -0.04 2.34 2.49 1xobA9 ILE 45 H 0.04 0.73 -0.05 -0.55 8.25 8.41 1xobA9 ILE 45 HA 0.19 -0.03 0.37 -0.75 4.18 3.95 1xobA9 ILE 45 HB 0.05 0.12 0.15 -0.04 1.89 2.16 1xobA9 ILE 45 HG12 0.06 0.10 0.02 -0.04 1.49 1.63 1xobA9 ILE 45 HG13 0.05 -0.07 -0.12 -0.04 1.21 1.03 1xobA9 ILE 45 HG23 0.06 -0.00 -0.15 -0.04 0.93 0.79 1xobA9 ILE 45 HD13 0.18 -0.01 -0.06 -0.04 0.88 0.95 1xobA9 ALA 46 H 0.04 0.63 -0.16 -0.55 8.40 8.36 1xobA9 ALA 46 HA 0.06 0.04 0.38 -0.75 4.34 4.07 1xobA9 ALA 46 HB3 0.01 0.03 0.16 -0.04 1.41 1.56 1xobA9 ASP 47 H 0.03 0.55 -0.14 -0.55 8.40 8.29 1xobA9 ASP 47 HA 0.01 -0.01 0.44 -0.75 4.63 4.31 1xobA9 ASP 47 HB2 0.00 -0.05 0.11 -0.04 2.71 2.74 1xobA9 ASP 47 HB3 0.00 0.10 0.19 -0.04 2.70 2.95 1xobA9 GLU 48 H 0.04 0.62 -0.06 -0.55 8.60 8.66 1xobA9 GLU 48 HA -0.07 -0.01 0.46 -0.75 4.29 3.92 1xobA9 GLU 48 HB2 0.01 0.07 0.16 -0.04 2.09 2.29 1xobA9 GLU 48 HB3 -0.28 -0.06 0.00 -0.04 1.99 1.62 1xobA9 GLU 48 HG2 -0.07 -0.05 0.02 -0.04 2.34 2.20 1xobA9 GLU 48 HG3 -0.02 0.12 0.02 -0.04 2.34 2.43 1xobA9 TYR 49 H 0.21 0.73 -0.05 -0.55 8.29 8.63 1xobA9 TYR 49 HA -0.00 0.13 0.66 -0.75 4.56 4.60 1xobA9 TYR 49 HB2 0.00 0.11 0.10 -0.04 3.06 3.24 1xobA9 TYR 49 HB3 0.00 -0.12 0.12 -0.04 2.98 2.94 1xobA9 TYR 49 HD2 0.01 0.09 -0.01 -0.04 7.15 7.20 1xobA9 TYR 49 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.73 1xobA9 GLN 50 H 0.05 0.29 -0.60 -0.55 8.47 7.65 1xobA9 GLN 50 HA 0.04 0.08 0.47 -0.75 4.36 4.20 1xobA9 GLN 50 HB2 0.01 -0.09 0.10 -0.04 2.15 2.13 1xobA9 GLN 50 HB3 0.02 0.22 0.19 -0.04 2.02 2.42 1xobA9 GLN 50 HG2 0.01 -0.06 -0.01 -0.04 2.40 2.30 1xobA9 GLN 50 HG3 0.00 -0.04 0.07 -0.04 2.39 2.38 1xobA9 GLN 50 HE21 -0.01 0.54 0.21 -0.04 6.97 7.67 1xobA9 GLN 50 HE22 -0.03 0.26 0.15 -0.04 7.69 8.03 1xobA9 GLY 51 H 0.03 0.17 0.21 -0.55 8.43 8.28 1xobA9 GLY 51 HA2 0.01 -0.02 0.32 -0.51 4.01 3.81 1xobA9 GLY 51 HA3 0.02 0.06 0.39 -0.51 4.01 3.96 1xobA9 LYS 52 H 0.07 0.43 -0.77 -0.55 8.42 7.60 1xobA9 LYS 52 HA 0.04 0.09 0.71 -0.75 4.32 4.41 1xobA9 LYS 52 HB2 0.19 0.00 -0.00 -0.04 1.87 2.03 1xobA9 LYS 52 HB3 0.14 -0.05 0.01 -0.04 1.79 1.84 1xobA9 LYS 52 HG2 0.06 -0.05 -0.04 -0.04 1.46 1.39 1xobA9 LYS 52 HG3 0.05 0.07 -0.24 -0.04 1.46 1.31 1xobA9 LYS 52 HD2 0.06 0.04 -0.09 -0.04 1.69 1.66 1xobA9 LYS 52 HD3 0.08 -0.06 -0.01 -0.04 1.68 1.65 1xobA9 LYS 52 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 1xobA9 LYS 52 HE3 0.02 0.04 -0.01 -0.04 2.99 2.99 1xobA9 LEU 53 H 0.06 0.62 0.18 -0.55 8.37 8.69 1xobA9 LEU 53 HA -0.03 0.23 0.79 -0.75 4.35 4.59 1xobA9 LEU 53 HB2 -0.22 0.02 -0.15 -0.04 1.64 1.25 1xobA9 LEU 53 HB3 -0.07 -0.00 0.06 -0.04 1.64 1.58 1xobA9 LEU 53 HG -0.07 -0.05 -0.44 -0.04 1.64 1.04 1xobA9 LEU 53 HD13 -0.10 0.02 -0.18 -0.04 0.93 0.64 1xobA9 LEU 53 HD23 -0.26 -0.02 -0.15 -0.04 0.89 0.42 1xobA9 THR 54 H -0.02 0.81 0.26 -0.55 8.28 8.79 1xobA9 THR 54 HA -0.01 0.09 0.70 -0.75 4.39 4.41 1xobA9 THR 54 HB -0.03 -0.03 0.18 -0.04 4.32 4.40 1xobA9 THR 54 HG23 -0.04 -0.01 -0.13 -0.04 1.22 1.01 1xobA9 VAL 55 H -0.01 0.29 0.22 -0.55 8.24 8.19 1xobA9 VAL 55 HA -0.02 0.10 0.72 -0.75 4.13 4.18 1xobA9 VAL 55 HB -0.02 0.07 0.20 -0.04 2.12 2.34 1xobA9 VAL 55 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.77 1xobA9 VAL 55 HG23 -0.00 0.05 -0.06 -0.04 0.95 0.90 1xobA9 ALA 56 H -0.03 0.81 0.41 -0.55 8.40 9.04 1xobA9 ALA 56 HA -0.07 0.05 0.92 -0.75 4.34 4.48 1xobA9 ALA 56 HB3 -0.09 0.01 -0.12 -0.04 1.41 1.17 1xobA9 LYS 57 H -0.14 0.70 0.22 -0.55 8.42 8.65 1xobA9 LYS 57 HA -0.01 0.27 0.97 -0.75 4.32 4.79 1xobA9 LYS 57 HB2 -0.68 -0.03 -0.05 -0.04 1.87 1.07 1xobA9 LYS 57 HB3 -0.53 -0.04 -0.07 -0.04 1.79 1.10 1xobA9 LYS 57 HG2 -0.28 0.08 -0.02 -0.04 1.46 1.20 1xobA9 LYS 57 HG3 -0.25 0.00 -0.44 -0.04 1.46 0.74 1xobA9 LYS 57 HD2 -0.61 -0.00 -0.10 -0.04 1.69 0.94 1xobA9 LYS 57 HD3 -0.33 0.01 -0.14 -0.04 1.68 1.18 1xobA9 LYS 57 HE2 -0.45 -0.06 -0.09 -0.04 2.99 2.35 1xobA9 LYS 57 HE3 -0.67 0.01 -0.13 -0.04 2.99 2.16 1xobA9 LEU 58 H 0.22 0.80 0.24 -0.55 8.37 9.08 1xobA9 LEU 58 HA 0.01 0.21 0.89 -0.75 4.35 4.71 1xobA9 LEU 58 HB2 -0.25 0.02 -0.24 -0.04 1.64 1.14 1xobA9 LEU 58 HB3 -0.54 0.00 -0.03 -0.04 1.64 1.03 1xobA9 LEU 58 HG -0.11 0.05 -0.23 -0.04 1.64 1.31 1xobA9 LEU 58 HD13 -0.13 -0.01 -0.26 -0.04 0.93 0.49 1xobA9 LEU 58 HD23 -0.25 -0.02 -0.38 -0.04 0.89 0.20 1xobA9 ASN 59 H -0.07 0.32 0.13 -0.55 8.53 8.37 1xobA9 ASN 59 HA -1.51 0.17 0.64 -0.75 4.76 3.31 1xobA9 ASN 59 HB2 -0.50 0.08 0.09 -0.04 2.88 2.51 1xobA9 ASN 59 HB3 -0.24 0.04 0.22 -0.04 2.79 2.77 1xobA9 ASN 59 HD21 -2.52 0.08 -0.01 -0.04 7.03 4.54 1xobA9 ASN 59 HD22 -0.75 -0.11 0.08 -0.04 7.74 6.92 1xobA9 ILE 60 H -0.46 0.78 0.44 -0.55 8.25 8.46 1xobA9 ILE 60 HA -0.06 0.24 0.26 -0.75 4.18 3.87 1xobA9 ILE 60 HB 0.05 0.05 -0.01 -0.04 1.89 1.94 1xobA9 ILE 60 HG12 -0.08 -0.03 -0.17 -0.04 1.49 1.17 1xobA9 ILE 60 HG13 -0.21 -0.15 0.10 -0.04 1.21 0.91 1xobA9 ILE 60 HG23 0.11 0.03 0.01 -0.04 0.93 1.05 1xobA9 ILE 60 HD13 0.13 0.01 -0.22 -0.04 0.88 0.76 1xobA9 ASP 61 H -0.24 0.04 -0.10 -0.55 8.40 7.55 1xobA9 ASP 61 HA 0.04 0.13 0.38 -0.75 4.63 4.43 1xobA9 ASP 61 HB2 -0.09 -0.05 0.08 -0.04 2.71 2.61 1xobA9 ASP 61 HB3 0.05 0.10 0.04 -0.04 2.70 2.85 1xobA9 GLN 62 H -0.14 0.00 -0.22 -0.55 8.47 7.57 1xobA9 GLN 62 HA -0.02 0.13 0.58 -0.75 4.36 4.29 1xobA9 GLN 62 HB2 -0.07 0.05 0.10 -0.04 2.15 2.19 1xobA9 GLN 62 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 1xobA9 GLN 62 HG2 -0.08 -0.12 0.03 -0.04 2.40 2.18 1xobA9 GLN 62 HG3 -0.02 0.03 0.04 -0.04 2.39 2.39 1xobA9 GLN 62 HE21 -0.02 -0.10 -0.27 -0.04 6.97 6.55 1xobA9 GLN 62 HE22 0.00 0.05 -0.04 -0.04 7.69 7.66 1xobA9 ASN 63 H -0.08 0.27 -0.28 -0.55 8.53 7.89 1xobA9 ASN 63 HA -0.01 0.10 0.81 -0.75 4.76 4.91 1xobA9 ASN 63 HB2 -0.05 0.13 0.06 -0.04 2.88 2.98 1xobA9 ASN 63 HB3 -0.01 -0.14 0.10 -0.04 2.79 2.70 1xobA9 ASN 63 HD21 -0.08 0.40 0.13 -0.04 7.03 7.45 1xobA9 ASN 63 HD22 -0.01 0.03 0.07 -0.04 7.74 7.78 1xobA9 PRO 64 HA 0.04 0.12 0.46 -0.51 4.44 4.54 1xobA9 PRO 64 HB2 0.02 0.01 0.00 -0.04 2.28 2.28 1xobA9 PRO 64 HB3 0.03 0.09 0.10 -0.04 2.02 2.20 1xobA9 PRO 64 HG2 0.01 -0.10 0.12 -0.04 2.03 2.02 1xobA9 PRO 64 HG3 0.01 0.10 0.07 -0.04 2.03 2.16 1xobA9 PRO 64 HD2 0.00 0.12 0.06 -0.04 3.68 3.82 1xobA9 PRO 64 HD3 -0.00 0.34 -0.35 -0.04 3.65 3.61 1xobA9 GLY 65 H 0.01 0.17 -0.04 -0.55 8.43 8.03 1xobA9 GLY 65 HA2 0.01 0.08 0.31 -0.51 4.01 3.89 1xobA9 GLY 65 HA3 0.00 0.04 0.25 -0.51 4.01 3.79 1xobA9 THR 66 H 0.04 0.11 -0.47 -0.55 8.28 7.42 1xobA9 THR 66 HA 0.05 0.06 0.33 -0.75 4.39 4.07 1xobA9 THR 66 HB 0.20 0.07 -0.08 -0.04 4.32 4.47 1xobA9 THR 66 HG23 -0.16 0.01 -0.05 -0.04 1.22 0.98 1xobA9 ALA 67 H 0.13 0.57 -0.21 -0.55 8.40 8.34 1xobA9 ALA 67 HA 0.07 -0.02 0.35 -0.75 4.34 3.98 1xobA9 ALA 67 HB3 0.07 0.02 0.08 -0.04 1.41 1.54 1xobA9 PRO 68 HA -0.03 0.08 0.42 -0.51 4.44 4.40 1xobA9 PRO 68 HB2 -0.04 0.04 -0.02 -0.04 2.28 2.23 1xobA9 PRO 68 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1xobA9 PRO 68 HG2 -0.02 0.13 0.10 -0.04 2.03 2.20 1xobA9 PRO 68 HG3 -0.01 -0.01 0.03 -0.04 2.03 2.00 1xobA9 PRO 68 HD2 0.03 0.20 0.01 -0.04 3.68 3.87 1xobA9 PRO 68 HD3 0.01 0.08 0.08 -0.04 3.65 3.79 1xobA9 LYS 69 H -0.05 0.35 -0.30 -0.55 8.42 7.87 1xobA9 LYS 69 HA -0.20 0.01 0.34 -0.75 4.32 3.71 1xobA9 LYS 69 HB2 -0.13 0.06 0.09 -0.04 1.87 1.86 1xobA9 LYS 69 HB3 -0.45 -0.02 0.01 -0.04 1.79 1.29 1xobA9 LYS 69 HG2 -0.13 -0.02 0.02 -0.04 1.46 1.28 1xobA9 LYS 69 HG3 -0.08 0.10 0.06 -0.04 1.46 1.50 1xobA9 LYS 69 HD2 -0.05 -0.06 -0.10 -0.04 1.69 1.44 1xobA9 LYS 69 HD3 -0.06 -0.09 -0.31 -0.04 1.68 1.18 1xobA9 LYS 69 HE2 -0.10 0.03 -0.03 -0.04 2.99 2.85 1xobA9 LYS 69 HE3 -0.05 -0.05 -0.06 -0.04 2.99 2.79 1xobA9 TYR 70 H -0.03 0.41 -0.37 -0.55 8.29 7.74 1xobA9 TYR 70 HA -0.01 0.16 0.76 -0.75 4.56 4.71 1xobA9 TYR 70 HB2 -0.15 0.05 0.07 -0.04 3.06 2.98 1xobA9 TYR 70 HB3 -0.07 -0.04 0.12 -0.04 2.98 2.95 1xobA9 TYR 70 HD2 0.09 0.08 -0.01 -0.04 7.15 7.27 1xobA9 TYR 70 HE2 -0.20 -0.03 -0.05 -0.04 6.85 6.53 1xobA9 GLY 71 H -0.08 0.50 -0.30 -0.55 8.43 8.00 1xobA9 GLY 71 HA2 -0.05 0.01 0.29 -0.51 4.01 3.76 1xobA9 GLY 71 HA3 -0.04 -0.02 0.29 -0.51 4.01 3.73 1xobA9 ILE 72 H -0.09 0.52 -0.22 -0.55 8.25 7.90 1xobA9 ILE 72 HA -0.15 0.00 0.37 -0.75 4.18 3.65 1xobA9 ILE 72 HB -0.09 -0.05 0.03 -0.04 1.89 1.74 1xobA9 ILE 72 HG12 -0.45 -0.11 -0.05 -0.04 1.49 0.85 1xobA9 ILE 72 HG13 -0.45 -0.02 -0.02 -0.04 1.21 0.68 1xobA9 ILE 72 HG23 -0.03 -0.03 -0.33 -0.04 0.93 0.50 1xobA9 ILE 72 HD13 -0.85 0.09 -0.10 -0.04 0.88 -0.02 1xobA9 ARG 73 H -0.06 0.08 0.20 -0.55 8.46 8.13 1xobA9 ARG 73 HA -0.01 0.14 0.66 -0.75 4.34 4.38 1xobA9 ARG 73 HB2 -0.02 -0.06 0.17 -0.04 1.90 1.94 1xobA9 ARG 73 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.76 1xobA9 ARG 73 HG2 -0.03 0.15 0.08 -0.04 1.67 1.83 1xobA9 ARG 73 HG3 -0.02 -0.05 0.03 -0.04 1.67 1.60 1xobA9 ARG 73 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1xobA9 ARG 73 HD3 -0.01 -0.08 0.01 -0.04 3.22 3.10 1xobA9 GLY 74 H -0.02 0.22 0.14 -0.55 8.43 8.23 1xobA9 GLY 74 HA2 0.04 0.07 0.48 -0.51 4.01 4.09 1xobA9 GLY 74 HA3 0.02 0.06 0.24 -0.51 4.01 3.83 1xobA9 ILE 75 H 0.03 0.14 0.08 -0.55 8.25 7.95 1xobA9 ILE 75 HA 0.02 0.11 0.50 -0.75 4.18 4.06 1xobA9 ILE 75 HB -0.04 -0.02 0.04 -0.04 1.89 1.83 1xobA9 ILE 75 HG12 0.03 0.04 0.02 -0.04 1.49 1.53 1xobA9 ILE 75 HG13 -0.10 0.03 0.03 -0.04 1.21 1.13 1xobA9 ILE 75 HG23 0.04 0.01 -0.19 -0.04 0.93 0.75 1xobA9 ILE 75 HD13 -0.46 -0.02 -0.08 -0.04 0.88 0.27 1xobA9 PRO 76 HA 0.06 0.22 0.50 -0.51 4.44 4.72 1xobA9 PRO 76 HB2 0.02 0.10 -0.15 -0.04 2.28 2.21 1xobA9 PRO 76 HB3 0.04 -0.06 0.05 -0.04 2.02 2.01 1xobA9 PRO 76 HG2 -0.01 0.09 -0.29 -0.04 2.03 1.77 1xobA9 PRO 76 HG3 -0.01 -0.01 -0.20 -0.04 2.03 1.77 1xobA9 PRO 76 HD2 -0.01 0.09 0.34 -0.04 3.68 4.06 1xobA9 PRO 76 HD3 -0.01 -0.00 0.13 -0.04 3.65 3.72 1xobA9 THR 77 H 0.13 0.47 0.32 -0.55 8.28 8.65 1xobA9 THR 77 HA -0.01 0.28 1.17 -0.75 4.39 5.08 1xobA9 THR 77 HB -0.14 -0.07 0.16 -0.04 4.32 4.23 1xobA9 THR 77 HG23 -0.10 0.02 0.10 -0.04 1.22 1.20 1xobA9 LEU 78 H -0.01 0.69 0.30 -0.55 8.37 8.80 1xobA9 LEU 78 HA 0.13 0.20 0.82 -0.75 4.35 4.74 1xobA9 LEU 78 HB2 -0.09 -0.05 0.01 -0.04 1.64 1.47 1xobA9 LEU 78 HB3 0.02 0.01 -0.13 -0.04 1.64 1.50 1xobA9 LEU 78 HG -0.08 0.09 -0.16 -0.04 1.64 1.46 1xobA9 LEU 78 HD13 -0.19 -0.01 -0.16 -0.04 0.93 0.53 1xobA9 LEU 78 HD23 0.01 -0.02 -0.29 -0.04 0.89 0.55 1xobA9 LEU 79 H 0.22 0.76 0.31 -0.55 8.37 9.11 1xobA9 LEU 79 HA -0.01 0.15 0.93 -0.75 4.35 4.68 1xobA9 LEU 79 HB2 0.47 -0.02 0.23 -0.04 1.64 2.29 1xobA9 LEU 79 HB3 -0.24 0.02 0.02 -0.04 1.64 1.40 1xobA9 LEU 79 HG 0.12 -0.03 -0.02 -0.04 1.64 1.66 1xobA9 LEU 79 HD13 -0.08 0.04 0.01 -0.04 0.93 0.86 1xobA9 LEU 79 HD23 -0.13 0.05 -0.31 -0.04 0.89 0.46 1xobA9 LEU 80 H 0.01 0.73 0.24 -0.55 8.37 8.80 1xobA9 LEU 80 HA 0.10 0.12 0.86 -0.75 4.35 4.67 1xobA9 LEU 80 HB2 0.19 -0.07 -0.09 -0.04 1.64 1.63 1xobA9 LEU 80 HB3 -0.00 -0.02 0.14 -0.04 1.64 1.71 1xobA9 LEU 80 HG -0.08 -0.00 -0.14 -0.04 1.64 1.37 1xobA9 LEU 80 HD13 0.01 0.04 -0.25 -0.04 0.93 0.69 1xobA9 LEU 80 HD23 -0.16 -0.00 -0.13 -0.04 0.89 0.56 1xobA9 PHE 81 H 0.26 0.70 0.40 -0.55 8.34 9.15 1xobA9 PHE 81 HA 0.01 0.17 0.58 -0.75 4.62 4.63 1xobA9 PHE 81 HB2 -0.05 0.04 0.20 -0.04 3.15 3.30 1xobA9 PHE 81 HB3 -0.03 -0.00 -0.12 -0.04 3.06 2.87 1xobA9 PHE 81 HD2 0.02 0.13 -0.24 -0.04 7.28 7.15 1xobA9 PHE 81 HE2 0.15 0.03 -0.04 -0.04 7.38 7.48 1xobA9 PHE 81 HZ -0.73 -0.01 -0.06 -0.04 7.32 6.47 1xobA9 LYS 82 H 0.11 0.82 0.10 -0.55 8.42 8.89 1xobA9 LYS 82 HA 0.04 0.20 0.70 -0.75 4.32 4.52 1xobA9 LYS 82 HB2 0.00 0.01 0.11 -0.04 1.87 1.95 1xobA9 LYS 82 HB3 0.01 0.00 0.02 -0.04 1.79 1.78 1xobA9 LYS 82 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1xobA9 LYS 82 HG3 -0.02 -0.07 -0.50 -0.04 1.46 0.83 1xobA9 LYS 82 HD2 -0.07 -0.04 -0.13 -0.04 1.69 1.41 1xobA9 LYS 82 HD3 -0.04 -0.00 -0.03 -0.04 1.68 1.57 1xobA9 LYS 82 HE2 -0.04 -0.07 -0.08 -0.04 2.99 2.76 1xobA9 LYS 82 HE3 -0.04 0.27 -0.02 -0.04 2.99 3.16 1xobA9 ASN 83 H 0.05 0.54 0.23 -0.55 8.53 8.80 1xobA9 ASN 83 HA 0.03 0.21 0.41 -0.75 4.76 4.65 1xobA9 ASN 83 HB2 0.02 -0.05 -0.00 -0.04 2.88 2.81 1xobA9 ASN 83 HB3 0.03 0.11 0.11 -0.04 2.79 3.00 1xobA9 ASN 83 HD21 0.04 -0.01 0.14 -0.04 7.03 7.16 1xobA9 ASN 83 HD22 0.03 -0.03 -0.02 -0.04 7.74 7.67 1xobA9 GLY 84 H 0.08 0.26 -0.01 -0.55 8.43 8.22 1xobA9 GLY 84 HA2 0.14 -0.05 0.31 -0.51 4.01 3.90 1xobA9 GLY 84 HA3 0.12 0.08 0.34 -0.51 4.01 4.05 1xobA9 GLU 85 H 0.13 0.66 -0.52 -0.55 8.60 8.32 1xobA9 GLU 85 HA 0.15 0.04 0.61 -0.75 4.29 4.33 1xobA9 GLU 85 HB2 0.05 0.13 0.04 -0.04 2.09 2.26 1xobA9 GLU 85 HB3 0.04 0.01 -0.01 -0.04 1.99 1.98 1xobA9 GLU 85 HG2 0.07 0.16 0.12 -0.04 2.34 2.65 1xobA9 GLU 85 HG3 0.04 -0.03 0.04 -0.04 2.34 2.35 1xobA9 VAL 86 H -0.02 0.14 0.12 -0.55 8.24 7.92 1xobA9 VAL 86 HA -0.46 0.08 0.51 -0.75 4.13 3.50 1xobA9 VAL 86 HB -0.12 -0.01 0.11 -0.04 2.12 2.06 1xobA9 VAL 86 HG13 -0.20 -0.01 -0.21 -0.04 0.97 0.50 1xobA9 VAL 86 HG23 -0.60 0.00 -0.04 -0.04 0.95 0.26 1xobA9 ALA 87 H -0.13 0.66 0.43 -0.55 8.40 8.82 1xobA9 ALA 87 HA -0.06 0.06 0.55 -0.75 4.34 4.14 1xobA9 ALA 87 HB3 -0.08 0.00 0.06 -0.04 1.41 1.36 1xobA9 ALA 88 H -0.09 0.36 0.23 -0.55 8.40 8.35 1xobA9 ALA 88 HA -0.02 0.13 0.51 -0.75 4.34 4.20 1xobA9 ALA 88 HB3 -0.16 0.02 -0.03 -0.04 1.41 1.20 1xobA9 THR 89 H 0.15 0.30 0.23 -0.55 8.28 8.42 1xobA9 THR 89 HA 0.12 0.13 0.76 -0.75 4.39 4.65 1xobA9 THR 89 HB -0.02 0.01 -0.10 -0.04 4.32 4.17 1xobA9 THR 89 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 1xobA9 LYS 90 H -0.01 0.72 0.40 -0.55 8.42 8.98 1xobA9 LYS 90 HA -0.07 0.09 0.66 -0.75 4.32 4.25 1xobA9 LYS 90 HB2 -0.45 -0.04 -0.29 -0.04 1.87 1.05 1xobA9 LYS 90 HB3 -0.24 -0.01 -0.10 -0.04 1.79 1.40 1xobA9 LYS 90 HG2 -0.31 0.12 0.10 -0.04 1.46 1.32 1xobA9 LYS 90 HG3 -0.71 -0.06 -0.09 -0.04 1.46 0.56 1xobA9 LYS 90 HD2 -0.11 -0.08 0.11 -0.04 1.69 1.57 1xobA9 LYS 90 HD3 -0.17 -0.05 -0.01 -0.04 1.68 1.41 1xobA9 LYS 90 HE2 -0.20 -0.12 -0.25 -0.04 2.99 2.37 1xobA9 LYS 90 HE3 -0.13 -0.01 -0.43 -0.04 2.99 2.38 1xobA9 VAL 91 H -0.06 0.24 0.18 -0.55 8.24 8.05 1xobA9 VAL 91 HA -0.03 0.18 1.04 -0.75 4.13 4.56 1xobA9 VAL 91 HB -0.02 -0.01 0.15 -0.04 2.12 2.20 1xobA9 VAL 91 HG13 -0.01 0.02 -0.01 -0.04 0.97 0.93 1xobA9 VAL 91 HG23 -0.03 -0.00 -0.07 -0.04 0.95 0.81 1xobA9 GLY 92 H -0.02 0.70 0.23 -0.55 8.43 8.79 1xobA9 GLY 92 HA2 -0.01 -0.01 0.26 -0.51 4.01 3.73 1xobA9 GLY 92 HA3 -0.02 0.11 0.64 -0.51 4.01 4.22 1xobA9 ALA 93 H -0.02 0.05 0.13 -0.55 8.40 8.01 1xobA9 ALA 93 HA -0.04 0.08 0.43 -0.75 4.34 4.06 1xobA9 ALA 93 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 1xobA9 LEU 94 H -0.04 0.24 0.17 -0.55 8.37 8.20 1xobA9 LEU 94 HA -0.04 0.12 0.61 -0.75 4.35 4.28 1xobA9 LEU 94 HB2 -0.08 -0.02 -0.12 -0.04 1.64 1.37 1xobA9 LEU 94 HB3 -0.05 0.03 -0.13 -0.04 1.64 1.45 1xobA9 LEU 94 HG -0.12 0.25 -0.25 -0.04 1.64 1.47 1xobA9 LEU 94 HD13 -0.29 -0.00 -0.17 -0.04 0.93 0.43 1xobA9 LEU 94 HD23 -0.08 -0.03 -0.11 -0.04 0.89 0.63 1xobA9 SER 95 H -0.02 0.14 0.15 -0.55 8.46 8.18 1xobA9 SER 95 HA -0.01 0.21 0.74 -0.75 4.49 4.68 1xobA9 SER 95 HB2 0.00 -0.01 0.12 -0.04 3.95 4.02 1xobA9 SER 95 HB3 -0.00 0.13 0.09 -0.04 3.93 4.10 1xobA9 LYS 96 H 0.00 0.23 0.15 -0.55 8.42 8.25 1xobA9 LYS 96 HA 0.02 0.12 0.33 -0.75 4.32 4.03 1xobA9 LYS 96 HB2 0.01 0.05 0.15 -0.04 1.87 2.04 1xobA9 LYS 96 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 1xobA9 LYS 96 HG2 0.03 0.02 -0.12 -0.04 1.46 1.34 1xobA9 LYS 96 HG3 0.03 0.02 0.05 -0.04 1.46 1.52 1xobA9 LYS 96 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1xobA9 LYS 96 HD3 0.01 0.00 -0.01 -0.04 1.68 1.65 1xobA9 LYS 96 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 1xobA9 LYS 96 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1xobA9 GLY 97 H 0.01 0.07 -0.17 -0.55 8.43 7.80 1xobA9 GLY 97 HA2 0.03 0.13 0.36 -0.51 4.01 4.02 1xobA9 GLY 97 HA3 0.02 0.07 0.27 -0.51 4.01 3.86 1xobA9 GLN 98 H 0.02 0.03 -0.16 -0.55 8.47 7.81 1xobA9 GLN 98 HA 0.04 0.09 0.37 -0.75 4.36 4.11 1xobA9 GLN 98 HB2 -0.00 -0.11 0.15 -0.04 2.15 2.14 1xobA9 GLN 98 HB3 0.00 0.10 0.04 -0.04 2.02 2.12 1xobA9 GLN 98 HG2 0.01 -0.08 0.06 -0.04 2.40 2.34 1xobA9 GLN 98 HG3 0.00 0.02 0.06 -0.04 2.39 2.43 1xobA9 GLN 98 HE21 0.03 -0.07 -0.08 -0.04 6.97 6.81 1xobA9 GLN 98 HE22 0.03 0.07 -0.01 -0.04 7.69 7.73 1xobA9 LEU 99 H 0.02 0.54 -0.28 -0.55 8.37 8.11 1xobA9 LEU 99 HA 0.02 0.04 0.37 -0.75 4.35 4.03 1xobA9 LEU 99 HB2 -0.02 -0.04 -0.08 -0.04 1.64 1.45 1xobA9 LEU 99 HB3 0.03 0.07 0.05 -0.04 1.64 1.75 1xobA9 LEU 99 HG 0.05 0.04 -0.22 -0.04 1.64 1.47 1xobA9 LEU 99 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1xobA9 LEU 99 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 1xobA9 LYS 100 H 0.08 0.65 -0.06 -0.55 8.42 8.54 1xobA9 LYS 100 HA 0.22 0.00 0.37 -0.75 4.32 4.16 1xobA9 LYS 100 HB2 0.08 0.10 0.21 -0.04 1.87 2.21 1xobA9 LYS 100 HB3 0.11 -0.02 0.00 -0.04 1.79 1.85 1xobA9 LYS 100 HG2 0.12 0.02 0.07 -0.04 1.46 1.62 1xobA9 LYS 100 HG3 0.06 -0.09 -0.05 -0.04 1.46 1.34 1xobA9 LYS 100 HD2 0.24 0.01 0.01 -0.04 1.69 1.91 1xobA9 LYS 100 HD3 0.13 -0.02 -0.03 -0.04 1.68 1.72 1xobA9 LYS 100 HE2 -0.13 0.04 -0.03 -0.04 2.99 2.83 1xobA9 LYS 100 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1xobA9 GLU 101 H 0.09 0.60 -0.16 -0.55 8.60 8.58 1xobA9 GLU 101 HA 0.07 0.01 0.38 -0.75 4.29 4.00 1xobA9 GLU 101 HB2 0.08 0.08 0.17 -0.04 2.09 2.39 1xobA9 GLU 101 HB3 0.06 -0.01 0.00 -0.04 1.99 2.00 1xobA9 GLU 101 HG2 0.04 -0.01 0.00 -0.04 2.34 2.33 1xobA9 GLU 101 HG3 0.05 0.09 0.03 -0.04 2.34 2.47 1xobA9 PHE 102 H 0.20 0.66 -0.05 -0.55 8.34 8.60 1xobA9 PHE 102 HA -0.01 0.00 0.35 -0.75 4.62 4.21 1xobA9 PHE 102 HB2 -0.01 -0.02 0.09 -0.04 3.15 3.17 1xobA9 PHE 102 HB3 -0.01 0.09 0.17 -0.04 3.06 3.27 1xobA9 PHE 102 HD2 -0.03 0.01 -0.11 -0.04 7.28 7.10 1xobA9 PHE 102 HE2 -0.03 0.03 -0.14 -0.04 7.38 7.21 1xobA9 PHE 102 HZ -0.03 -0.06 -0.41 -0.04 7.32 6.77 1xobA9 LEU 103 H 0.19 0.68 -0.15 -0.55 8.37 8.55 1xobA9 LEU 103 HA -0.14 0.00 0.37 -0.75 4.35 3.82 1xobA9 LEU 103 HB2 -0.04 0.09 0.12 -0.04 1.64 1.78 1xobA9 LEU 103 HB3 -0.42 -0.02 -0.04 -0.04 1.64 1.12 1xobA9 LEU 103 HG 0.18 0.11 -0.01 -0.04 1.64 1.87 1xobA9 LEU 103 HD13 -0.14 -0.03 -0.16 -0.04 0.93 0.57 1xobA9 LEU 103 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.74 1xobA9 ASP 104 H 0.07 0.73 -0.03 -0.55 8.40 8.62 1xobA9 ASP 104 HA 0.07 -0.02 0.37 -0.75 4.63 4.31 1xobA9 ASP 104 HB2 0.13 -0.01 0.10 -0.04 2.71 2.89 1xobA9 ASP 104 HB3 0.06 0.08 0.18 -0.04 2.70 2.97 1xobA9 ALA 105 H -0.02 0.69 -0.14 -0.55 8.40 8.38 1xobA9 ALA 105 HA -0.04 -0.03 0.35 -0.75 4.34 3.87 1xobA9 ALA 105 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 1xobA9 ASN 106 H -0.19 0.38 -0.34 -0.55 8.53 7.83 1xobA9 ASN 106 HA -0.16 0.04 0.49 -0.75 4.76 4.38 1xobA9 ASN 106 HB2 -0.29 0.07 0.14 -0.04 2.88 2.76 1xobA9 ASN 106 HB3 -0.19 -0.05 -0.09 -0.04 2.79 2.42 1xobA9 ASN 106 HD21 -0.86 0.59 0.03 -0.04 7.03 6.75 1xobA9 ASN 106 HD22 -1.09 -0.12 -0.09 -0.04 7.74 6.40 1xobA9 LEU 107 H -0.10 0.66 0.05 -0.55 8.37 8.45 1xobA9 LEU 107 HA -0.04 0.01 0.44 -0.75 4.35 4.01 1xobA9 LEU 107 HB2 0.00 0.03 0.11 -0.04 1.64 1.74 1xobA9 LEU 107 HB3 0.01 -0.05 -0.00 -0.04 1.64 1.56 1xobA9 LEU 107 HG -0.13 0.03 0.01 -0.04 1.64 1.51 1xobA9 LEU 107 HD13 -0.14 -0.04 -0.17 -0.04 0.93 0.54 1xobA9 LEU 107 HD23 -0.05 -0.01 0.00 -0.04 0.89 0.79 1xobA9 ALA 108 H -0.02 0.66 -0.17 -0.55 8.40 8.32 1xobA9 ALA 108 HA -0.01 0.00 0.13 -0.75 4.34 3.71 1xobA9 ALA 108 HB3 -0.02 0.06 -0.12 -0.04 1.41 1.29