============================================================================= 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. HIS 7 0.900 63.694 37.966 26.708 -99.200 -91.000 PHE 15 1.000 64.054 34.897 9.620 -99.200 -91.000 HIS 16 0.900 67.668 39.332 10.284 -99.200 -91.000 TYR 18 0.840 70.631 28.959 12.526 -99.200 -91.000 HIS 24 0.900 64.993 37.124 -0.050 -99.200 -91.000 PHE 25 1.000 68.267 40.084 2.592 -99.200 -91.000 PHE 58 1.000 60.271 24.206 4.019 -99.200 -91.000 PHE 71 1.000 60.696 37.874 11.766 -99.200 -91.000 PHE 74 1.000 61.760 32.339 13.146 -99.200 -91.000 HIS 86 0.900 51.420 29.314 29.358 -99.200 -91.000 TYR 87 0.840 52.079 20.401 28.206 -99.200 -91.000 HIS 88 0.900 59.869 22.264 30.778 -99.200 -91.000 HIS 90 0.900 50.648 26.803 33.788 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1odbB1 SER 0 HA -0.01 0.00 0.20 -0.75 4.49 3.93 1odbB1 SER 0 HB2 -0.00 0.03 0.04 -0.04 3.95 3.97 1odbB1 SER 0 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.89 1odbB1 THR 1 H -0.01 0.04 0.09 -0.55 8.28 7.85 1odbB1 THR 1 HA -0.02 0.24 0.74 -0.75 4.39 4.60 1odbB1 THR 1 HB -0.01 -0.05 0.22 -0.04 4.32 4.43 1odbB1 THR 1 HG23 -0.00 0.04 0.04 -0.04 1.22 1.25 1odbB1 LYS 2 H -0.03 0.17 0.17 -0.55 8.42 8.17 1odbB1 LYS 2 HA -0.16 0.17 0.50 -0.75 4.32 4.09 1odbB1 LYS 2 HB2 -0.02 -0.04 0.17 -0.04 1.87 1.93 1odbB1 LYS 2 HB3 -0.09 0.05 0.02 -0.04 1.79 1.73 1odbB1 LYS 2 HG2 -0.05 0.05 0.04 -0.04 1.46 1.46 1odbB1 LYS 2 HG3 -0.04 0.01 0.04 -0.04 1.46 1.42 1odbB1 LYS 2 HD2 -0.00 -0.03 0.06 -0.04 1.69 1.68 1odbB1 LYS 2 HD3 0.01 0.03 0.03 -0.04 1.68 1.70 1odbB1 LYS 2 HE2 -0.01 0.00 0.03 -0.04 2.99 2.97 1odbB1 LYS 2 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1odbB1 LEU 3 H -0.01 0.10 0.01 -0.55 8.37 7.92 1odbB1 LEU 3 HA 0.12 0.12 0.44 -0.75 4.35 4.28 1odbB1 LEU 3 HB2 0.03 0.00 0.14 -0.04 1.64 1.77 1odbB1 LEU 3 HB3 0.02 0.00 0.02 -0.04 1.64 1.64 1odbB1 LEU 3 HG 0.06 0.04 0.03 -0.04 1.64 1.73 1odbB1 LEU 3 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 1odbB1 LEU 3 HD23 0.09 0.00 0.01 -0.04 0.89 0.96 1odbB1 GLU 4 H -0.02 0.03 -0.32 -0.55 8.60 7.74 1odbB1 GLU 4 HA 0.02 0.04 0.35 -0.75 4.29 3.94 1odbB1 GLU 4 HB2 -0.01 -0.06 0.11 -0.04 2.09 2.09 1odbB1 GLU 4 HB3 0.00 0.13 0.02 -0.04 1.99 2.10 1odbB1 GLU 4 HG2 0.01 0.04 0.03 -0.04 2.34 2.39 1odbB1 GLU 4 HG3 0.01 -0.09 0.02 -0.04 2.34 2.24 1odbB1 GLU 5 H -0.08 0.45 -0.28 -0.55 8.60 8.14 1odbB1 GLU 5 HA -0.02 0.03 0.43 -0.75 4.29 3.98 1odbB1 GLU 5 HB2 -0.19 0.12 0.17 -0.04 2.09 2.15 1odbB1 GLU 5 HB3 -0.11 -0.04 -0.06 -0.04 1.99 1.74 1odbB1 GLU 5 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.23 1odbB1 GLU 5 HG3 -0.05 0.11 -0.05 -0.04 2.34 2.31 1odbB1 HIS 6 H -0.18 0.47 -0.16 -0.55 8.41 8.00 1odbB1 HIS 6 HA 0.04 0.03 0.52 -0.75 4.63 4.47 1odbB1 HIS 6 HB2 0.03 0.13 0.18 -0.04 3.26 3.56 1odbB1 HIS 6 HB3 0.03 -0.04 0.03 -0.04 3.20 3.18 1odbB1 HIS 6 HD2 0.01 -0.09 -0.08 -0.04 6.97 6.78 1odbB1 HIS 6 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71 1odbB1 LEU 7 H 0.09 0.43 -0.16 -0.55 8.37 8.19 1odbB1 LEU 7 HA 0.11 0.01 0.40 -0.75 4.35 4.12 1odbB1 LEU 7 HB2 0.06 0.11 0.12 -0.04 1.64 1.88 1odbB1 LEU 7 HB3 0.08 -0.05 0.04 -0.04 1.64 1.66 1odbB1 LEU 7 HG 0.07 0.24 0.04 -0.04 1.64 1.96 1odbB1 LEU 7 HD13 0.04 -0.03 -0.05 -0.04 0.93 0.86 1odbB1 LEU 7 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 1odbB1 GLU 8 H 0.05 0.62 -0.02 -0.55 8.60 8.71 1odbB1 GLU 8 HA 0.05 -0.01 0.50 -0.75 4.29 4.08 1odbB1 GLU 8 HB2 0.03 0.01 0.11 -0.04 2.09 2.19 1odbB1 GLU 8 HB3 0.03 0.11 0.17 -0.04 1.99 2.26 1odbB1 GLU 8 HG2 0.04 0.02 -0.19 -0.04 2.34 2.17 1odbB1 GLU 8 HG3 0.04 -0.08 0.06 -0.04 2.34 2.33 1odbB1 GLY 9 H 0.08 0.60 -0.19 -0.55 8.43 8.38 1odbB1 GLY 9 HA2 0.09 -0.00 0.45 -0.51 4.01 4.03 1odbB1 GLY 9 HA3 0.11 0.10 0.32 -0.51 4.01 4.03 1odbB1 ILE 10 H 0.13 0.50 -0.13 -0.55 8.25 8.21 1odbB1 ILE 10 HA 0.19 0.03 0.43 -0.75 4.18 4.07 1odbB1 ILE 10 HB 0.17 0.10 0.18 -0.04 1.89 2.30 1odbB1 ILE 10 HG12 0.12 -0.04 0.03 -0.04 1.49 1.56 1odbB1 ILE 10 HG13 0.12 0.13 0.09 -0.04 1.21 1.51 1odbB1 ILE 10 HG23 0.30 -0.02 -0.10 -0.04 0.93 1.06 1odbB1 ILE 10 HD13 0.06 -0.03 -0.04 -0.04 0.88 0.83 1odbB1 VAL 11 H 0.13 0.53 -0.12 -0.55 8.24 8.23 1odbB1 VAL 11 HA 0.10 -0.03 0.45 -0.75 4.13 3.90 1odbB1 VAL 11 HB 0.01 0.14 0.20 -0.04 2.12 2.43 1odbB1 VAL 11 HG13 -0.21 -0.02 -0.13 -0.04 0.97 0.57 1odbB1 VAL 11 HG23 -0.10 0.01 0.05 -0.04 0.95 0.87 1odbB1 ASN 12 H 0.08 0.68 -0.07 -0.55 8.53 8.67 1odbB1 ASN 12 HA 0.15 -0.01 0.44 -0.75 4.76 4.59 1odbB1 ASN 12 HB2 0.09 0.13 0.18 -0.04 2.88 3.23 1odbB1 ASN 12 HB3 0.09 -0.05 0.01 -0.04 2.79 2.80 1odbB1 ASN 12 HD21 0.05 -0.05 -0.06 -0.04 7.03 6.93 1odbB1 ASN 12 HD22 0.06 -0.02 -0.06 -0.04 7.74 7.69 1odbB1 ILE 13 H 0.14 0.47 -0.28 -0.55 8.25 8.03 1odbB1 ILE 13 HA 0.13 0.03 0.38 -0.75 4.18 3.97 1odbB1 ILE 13 HB 0.20 0.09 0.17 -0.04 1.89 2.31 1odbB1 ILE 13 HG12 0.15 -0.03 0.01 -0.04 1.49 1.57 1odbB1 ILE 13 HG13 0.12 -0.02 -0.02 -0.04 1.21 1.25 1odbB1 ILE 13 HG23 0.26 -0.02 -0.10 -0.04 0.93 1.02 1odbB1 ILE 13 HD13 0.12 0.01 -0.04 -0.04 0.88 0.93 1odbB1 PHE 14 H 0.21 0.56 -0.03 -0.55 8.34 8.53 1odbB1 PHE 14 HA -0.22 -0.02 0.46 -0.75 4.62 4.09 1odbB1 PHE 14 HB2 -0.50 0.01 0.13 -0.04 3.15 2.74 1odbB1 PHE 14 HB3 -0.18 0.19 0.22 -0.04 3.06 3.25 1odbB1 PHE 14 HD2 -1.04 0.04 -0.06 -0.04 7.28 6.18 1odbB1 PHE 14 HE2 -0.02 0.04 -0.10 -0.04 7.38 7.26 1odbB1 PHE 14 HZ 0.07 0.06 -0.15 -0.04 7.32 7.26 1odbB1 HIS 15 H 0.11 0.55 -0.19 -0.55 8.41 8.33 1odbB1 HIS 15 HA -0.09 -0.00 0.39 -0.75 4.63 4.17 1odbB1 HIS 15 HB2 0.08 0.18 0.14 -0.04 3.26 3.62 1odbB1 HIS 15 HB3 0.05 -0.03 -0.00 -0.04 3.20 3.17 1odbB1 HIS 15 HD2 0.23 -0.00 -0.01 -0.04 6.97 7.15 1odbB1 HIS 15 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.63 1odbB1 GLN 16 H 0.06 0.43 -0.22 -0.55 8.47 8.20 1odbB1 GLN 16 HA -0.09 0.01 0.46 -0.75 4.36 3.98 1odbB1 GLN 16 HB2 -0.19 0.20 0.09 -0.04 2.15 2.21 1odbB1 GLN 16 HB3 -0.40 -0.07 -0.00 -0.04 2.02 1.51 1odbB1 GLN 16 HG2 -0.05 -0.07 0.04 -0.04 2.40 2.29 1odbB1 GLN 16 HG3 0.03 0.36 0.11 -0.04 2.39 2.85 1odbB1 GLN 16 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.89 1odbB1 GLN 16 HE22 0.02 -0.01 -0.07 -0.04 7.69 7.60 1odbB1 TYR 17 H -0.01 0.37 -0.36 -0.55 8.29 7.73 1odbB1 TYR 17 HA -0.05 0.12 0.82 -0.75 4.56 4.69 1odbB1 TYR 17 HB2 -0.16 0.11 0.11 -0.04 3.06 3.07 1odbB1 TYR 17 HB3 -0.08 -0.11 0.01 -0.04 2.98 2.75 1odbB1 TYR 17 HD2 -0.02 0.14 0.04 -0.04 7.15 7.27 1odbB1 TYR 17 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.73 1odbB1 SER 18 H -0.22 0.48 0.12 -0.55 8.46 8.30 1odbB1 SER 18 HA -0.16 -0.01 0.22 -0.75 4.49 3.78 1odbB1 SER 18 HB2 -0.24 -0.12 -0.31 -0.04 3.95 3.23 1odbB1 SER 18 HB3 -1.04 -0.07 -0.16 -0.04 3.93 2.61 1odbB1 VAL 19 H -0.03 0.33 -0.21 -0.55 8.24 7.78 1odbB1 VAL 19 HA 0.08 0.06 0.48 -0.75 4.13 4.00 1odbB1 VAL 19 HB 0.01 -0.08 0.05 -0.04 2.12 2.06 1odbB1 VAL 19 HG13 0.05 0.00 0.08 -0.04 0.97 1.07 1odbB1 VAL 19 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.75 1odbB1 ARG 20 H -0.01 0.31 -0.51 -0.55 8.46 7.70 1odbB1 ARG 20 HA -0.01 0.02 0.19 -0.75 4.34 3.79 1odbB1 ARG 20 HB2 0.01 0.01 0.14 -0.04 1.90 2.03 1odbB1 ARG 20 HB3 0.00 -0.09 0.01 -0.04 1.80 1.69 1odbB1 ARG 20 HG2 -0.05 -0.04 0.04 -0.04 1.67 1.58 1odbB1 ARG 20 HG3 -0.06 0.09 0.03 -0.04 1.67 1.69 1odbB1 ARG 20 HD2 0.07 -0.04 0.14 -0.04 3.22 3.35 1odbB1 ARG 20 HD3 0.01 -0.09 0.05 -0.04 3.22 3.14 1odbB1 LYS 21 H 0.02 0.27 -0.08 -0.55 8.42 8.08 1odbB1 LYS 21 HA 0.02 0.13 0.80 -0.75 4.32 4.52 1odbB1 LYS 21 HB2 0.02 -0.08 0.02 -0.04 1.87 1.79 1odbB1 LYS 21 HB3 0.02 -0.05 -0.03 -0.04 1.79 1.69 1odbB1 LYS 21 HG2 0.01 -0.02 0.02 -0.04 1.46 1.42 1odbB1 LYS 21 HG3 0.01 0.23 -0.21 -0.04 1.46 1.44 1odbB1 LYS 21 HD2 0.01 0.01 -0.11 -0.04 1.69 1.55 1odbB1 LYS 21 HD3 0.01 -0.10 -0.04 -0.04 1.68 1.50 1odbB1 LYS 21 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.90 1odbB1 LYS 21 HE3 0.00 0.06 -0.02 -0.04 2.99 2.99 1odbB1 GLY 22 H 0.03 0.11 0.10 -0.55 8.43 8.12 1odbB1 GLY 22 HA2 0.05 -0.01 0.30 -0.51 4.01 3.84 1odbB1 GLY 22 HA3 0.06 -0.01 0.27 -0.51 4.01 3.82 1odbB1 HIS 23 H 0.15 0.04 0.14 -0.55 8.41 8.20 1odbB1 HIS 23 HA 0.06 0.02 0.59 -0.75 4.63 4.55 1odbB1 HIS 23 HB2 0.00 0.02 0.13 -0.04 3.26 3.37 1odbB1 HIS 23 HB3 -0.04 -0.04 0.06 -0.04 3.20 3.14 1odbB1 HIS 23 HD2 0.02 0.04 0.02 -0.04 6.97 7.00 1odbB1 HIS 23 HE1 -0.28 0.04 -0.04 -0.04 7.75 7.43 1odbB1 PHE 24 H -0.05 0.07 0.18 -0.55 8.34 7.99 1odbB1 PHE 24 HA -0.02 0.28 0.20 -0.75 4.62 4.32 1odbB1 PHE 24 HB2 -0.07 0.02 0.09 -0.04 3.15 3.15 1odbB1 PHE 24 HB3 -0.10 0.03 0.12 -0.04 3.06 3.07 1odbB1 PHE 24 HD2 -0.20 0.01 -0.06 -0.04 7.28 6.99 1odbB1 PHE 24 HE2 -0.09 -0.01 -0.04 -0.04 7.38 7.20 1odbB1 PHE 24 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1odbB1 ASP 25 H -0.13 -0.08 -0.53 -0.55 8.40 7.11 1odbB1 ASP 25 HA 0.01 0.22 0.64 -0.75 4.63 4.75 1odbB1 ASP 25 HB2 -1.60 -0.03 -0.09 -0.04 2.71 0.95 1odbB1 ASP 25 HB3 -0.16 -0.05 -0.02 -0.04 2.70 2.43 1odbB1 THR 26 H 0.06 0.43 -0.14 -0.55 8.28 8.08 1odbB1 THR 26 HA 0.20 0.16 0.64 -0.75 4.39 4.64 1odbB1 THR 26 HB 0.05 -0.06 -0.21 -0.04 4.32 4.06 1odbB1 THR 26 HG23 -0.16 -0.05 -0.21 -0.04 1.22 0.76 1odbB1 LEU 27 H 0.11 0.49 0.19 -0.55 8.37 8.61 1odbB1 LEU 27 HA -0.01 0.21 0.82 -0.75 4.35 4.61 1odbB1 LEU 27 HB2 0.13 -0.05 0.19 -0.04 1.64 1.88 1odbB1 LEU 27 HB3 0.06 -0.04 0.02 -0.04 1.64 1.64 1odbB1 LEU 27 HG -0.32 -0.01 -0.18 -0.04 1.64 1.10 1odbB1 LEU 27 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.92 1odbB1 LEU 27 HD23 -0.21 0.05 -0.24 -0.04 0.89 0.44 1odbB1 SER 28 H 0.04 0.22 0.18 -0.55 8.46 8.36 1odbB1 SER 28 HA 0.12 0.30 0.82 -0.75 4.49 4.97 1odbB1 SER 28 HB2 -0.02 -0.04 0.19 -0.04 3.95 4.04 1odbB1 SER 28 HB3 0.03 0.17 0.13 -0.04 3.93 4.22 1odbB1 LYS 29 H -0.23 0.27 0.14 -0.55 8.42 8.04 1odbB1 LYS 29 HA -0.63 0.10 0.43 -0.75 4.32 3.46 1odbB1 LYS 29 HB2 -0.61 0.06 0.15 -0.04 1.87 1.44 1odbB1 LYS 29 HB3 -0.29 -0.00 0.04 -0.04 1.79 1.50 1odbB1 GLY 30 H -0.10 0.12 -0.10 -0.55 8.43 7.80 1odbB1 GLY 30 HA2 -0.06 0.11 0.36 -0.51 4.01 3.91 1odbB1 GLY 30 HA3 -0.04 0.10 0.26 -0.51 4.01 3.82 1odbB1 GLU 31 H -0.00 0.02 -0.24 -0.55 8.60 7.84 1odbB1 GLU 31 HA 0.07 0.13 0.53 -0.75 4.29 4.26 1odbB1 GLU 31 HB2 0.02 -0.15 0.18 -0.04 2.09 2.11 1odbB1 GLU 31 HB3 0.05 0.10 -0.04 -0.04 1.99 2.06 1odbB1 GLU 31 HG2 0.05 0.11 0.13 -0.04 2.34 2.59 1odbB1 GLU 31 HG3 0.02 -0.16 0.07 -0.04 2.34 2.23 1odbB1 LEU 32 H 0.03 0.59 -0.10 -0.55 8.37 8.35 1odbB1 LEU 32 HA 0.00 0.02 0.44 -0.75 4.35 4.06 1odbB1 LEU 32 HB2 0.18 -0.02 0.03 -0.04 1.64 1.79 1odbB1 LEU 32 HB3 0.13 0.10 0.09 -0.04 1.64 1.91 1odbB1 LEU 32 HG 0.08 -0.00 -0.23 -0.04 1.64 1.44 1odbB1 LEU 32 HD13 0.15 -0.01 0.00 -0.04 0.93 1.03 1odbB1 LEU 32 HD23 0.28 -0.00 -0.10 -0.04 0.89 1.03 1odbB1 LYS 33 H -0.03 0.44 -0.32 -0.55 8.42 7.96 1odbB1 LYS 33 HA -0.02 0.00 0.27 -0.75 4.32 3.82 1odbB1 LYS 33 HB2 -0.05 0.01 0.07 -0.04 1.87 1.86 1odbB1 LYS 33 HB3 -0.03 0.10 0.14 -0.04 1.79 1.95 1odbB1 LYS 33 HG2 -0.02 0.00 -0.19 -0.04 1.46 1.21 1odbB1 LYS 33 HG3 -0.02 -0.02 0.00 -0.04 1.46 1.38 1odbB1 LYS 33 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.53 1odbB1 LYS 33 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.60 1odbB1 LYS 33 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1odbB1 LYS 33 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 1odbB1 GLN 34 H -0.03 0.42 -0.21 -0.55 8.47 8.09 1odbB1 GLN 34 HA -0.02 0.00 0.45 -0.75 4.36 4.03 1odbB1 GLN 34 HB2 0.08 0.14 0.20 -0.04 2.15 2.53 1odbB1 GLN 34 HB3 0.20 -0.03 0.02 -0.04 2.02 2.17 1odbB1 GLN 34 HG2 0.05 -0.05 0.04 -0.04 2.40 2.40 1odbB1 GLN 34 HG3 0.03 0.16 0.11 -0.04 2.39 2.66 1odbB1 GLN 34 HE21 0.05 0.00 -0.01 -0.04 6.97 6.97 1odbB1 GLN 34 HE22 0.05 -0.02 -0.00 -0.04 7.69 7.67 1odbB1 LEU 35 H -0.34 0.52 -0.14 -0.55 8.37 7.86 1odbB1 LEU 35 HA -1.19 0.02 0.34 -0.75 4.35 2.77 1odbB1 LEU 35 HB2 -0.70 0.04 0.10 -0.04 1.64 1.03 1odbB1 LEU 35 HB3 -0.20 0.03 0.19 -0.04 1.64 1.61 1odbB1 LEU 35 HG -0.20 -0.01 -0.03 -0.04 1.64 1.35 1odbB1 LEU 35 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 1odbB1 LEU 35 HD23 0.13 -0.02 -0.25 -0.04 0.89 0.72 1odbB1 LEU 36 H -0.10 0.64 -0.05 -0.55 8.37 8.32 1odbB1 LEU 36 HA -0.03 -0.04 0.27 -0.75 4.35 3.80 1odbB1 LEU 36 HB2 -0.02 0.12 0.10 -0.04 1.64 1.80 1odbB1 LEU 36 HB3 -0.01 -0.02 -0.07 -0.04 1.64 1.50 1odbB1 LEU 36 HG 0.02 0.11 0.05 -0.04 1.64 1.77 1odbB1 LEU 36 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.83 1odbB1 LEU 36 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 1odbB1 THR 37 H -0.05 0.56 -0.17 -0.55 8.28 8.06 1odbB1 THR 37 HA -0.01 0.03 0.28 -0.75 4.39 3.94 1odbB1 THR 37 HB -0.01 -0.07 0.01 -0.04 4.32 4.21 1odbB1 THR 37 HG23 -0.01 0.05 -0.03 -0.04 1.22 1.18 1odbB1 LYS 38 H -0.05 0.48 -0.14 -0.55 8.42 8.16 1odbB1 LYS 38 HA 0.02 0.09 0.72 -0.75 4.32 4.40 1odbB1 LYS 38 HB2 0.05 0.14 0.17 -0.04 1.87 2.18 1odbB1 LYS 38 HB3 0.10 -0.05 0.03 -0.04 1.79 1.83 1odbB1 LYS 38 HG2 0.07 -0.04 0.01 -0.04 1.46 1.46 1odbB1 LYS 38 HG3 0.03 -0.08 -0.07 -0.04 1.46 1.30 1odbB1 LYS 38 HD2 0.08 -0.08 0.05 -0.04 1.69 1.70 1odbB1 LYS 38 HD3 0.19 0.09 -0.01 -0.04 1.68 1.90 1odbB1 LYS 38 HE2 0.13 -0.00 -0.01 -0.04 2.99 3.06 1odbB1 LYS 38 HE3 0.08 -0.03 -0.00 -0.04 2.99 2.99 1odbB1 GLU 39 H -0.04 0.73 0.13 -0.55 8.60 8.88 1odbB1 GLU 39 HA 0.05 0.12 0.54 -0.75 4.29 4.25 1odbB1 GLU 39 HB2 0.01 0.07 0.01 -0.04 2.09 2.15 1odbB1 GLU 39 HB3 0.08 -0.06 0.08 -0.04 1.99 2.05 1odbB1 GLU 39 HG2 -0.01 0.07 0.10 -0.04 2.34 2.46 1odbB1 GLU 39 HG3 0.19 -0.04 0.00 -0.04 2.34 2.46 1odbB1 LEU 40 H -0.01 0.40 -0.16 -0.55 8.37 8.06 1odbB1 LEU 40 HA 0.01 0.15 0.87 -0.75 4.35 4.62 1odbB1 LEU 40 HB2 -0.01 0.07 0.10 -0.04 1.64 1.76 1odbB1 LEU 40 HB3 -0.01 -0.09 0.21 -0.04 1.64 1.71 1odbB1 LEU 40 HG -0.01 -0.06 0.01 -0.04 1.64 1.55 1odbB1 LEU 40 HD13 0.02 0.01 -0.12 -0.04 0.93 0.79 1odbB1 LEU 40 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 1odbB1 ALA 41 H 0.01 0.25 -0.34 -0.55 8.40 7.77 1odbB1 ALA 41 HA -0.01 0.07 0.30 -0.75 4.34 3.96 1odbB1 ALA 41 HB3 0.01 0.07 0.06 -0.04 1.41 1.51 1odbB1 ASN 42 H -0.00 0.10 -0.31 -0.55 8.53 7.77 1odbB1 ASN 42 HA -0.02 0.18 0.67 -0.75 4.76 4.84 1odbB1 ASN 42 HB2 -0.01 0.02 -0.02 -0.04 2.88 2.83 1odbB1 ASN 42 HB3 -0.02 0.01 0.10 -0.04 2.79 2.84 1odbB1 ASN 42 HD21 0.01 0.04 -0.04 -0.04 7.03 7.00 1odbB1 ASN 42 HD22 0.01 0.03 -0.05 -0.04 7.74 7.69 1odbB1 THR 43 H -0.02 0.32 -0.35 -0.55 8.28 7.68 1odbB1 THR 43 HA -0.04 0.20 0.81 -0.75 4.39 4.60 1odbB1 THR 43 HB -0.01 0.05 0.05 -0.04 4.32 4.37 1odbB1 THR 43 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 1odbB1 ILE 44 H -0.02 0.38 0.10 -0.55 8.25 8.16 1odbB1 ILE 44 HA -0.03 0.15 0.95 -0.75 4.18 4.49 1odbB1 ILE 44 HB -0.02 0.01 0.06 -0.04 1.89 1.91 1odbB1 ILE 44 HG12 -0.03 0.06 -0.19 -0.04 1.49 1.29 1odbB1 ILE 44 HG13 -0.02 -0.01 -0.05 -0.04 1.21 1.09 1odbB1 ILE 44 HG23 -0.02 0.04 -0.06 -0.04 0.93 0.85 1odbB1 ILE 44 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 1odbB1 LYS 45 H -0.03 0.14 0.08 -0.55 8.42 8.06 1odbB1 LYS 45 HA -0.02 0.08 0.35 -0.75 4.32 3.98 1odbB1 ASN 46 H -0.01 0.16 0.16 -0.55 8.53 8.29 1odbB1 ILE 47 H -0.01 0.26 -0.32 -0.55 8.25 7.64 1odbB1 ILE 47 HA -0.01 0.04 -0.01 -0.75 4.18 3.44 1odbB1 ILE 47 HB -0.01 0.34 0.02 -0.04 1.89 2.20 1odbB1 ILE 47 HG12 -0.01 0.17 -0.26 -0.04 1.49 1.34 1odbB1 ILE 47 HG13 -0.01 -0.08 -0.18 -0.04 1.21 0.90 1odbB1 ILE 47 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1odbB1 ILE 47 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.70 1odbB1 LYS 48 H -0.01 0.05 -0.34 -0.55 8.42 7.57 1odbB1 LYS 48 HA -0.01 0.15 0.52 -0.75 4.32 4.23 1odbB1 LYS 48 HB2 -0.00 0.02 0.04 -0.04 1.87 1.90 1odbB1 LYS 48 HB3 -0.00 -0.02 -0.01 -0.04 1.79 1.72 1odbB1 ASP 49 H -0.01 0.57 -0.26 -0.55 8.40 8.16 1odbB1 ASP 49 HA -0.00 0.11 0.79 -0.75 4.63 4.78 1odbB1 ASP 49 HB2 -0.00 0.11 0.17 -0.04 2.71 2.95 1odbB1 ASP 49 HB3 -0.00 -0.14 0.07 -0.04 2.70 2.58 1odbB1 LYS 50 H -0.01 0.22 0.16 -0.55 8.42 8.24 1odbB1 LYS 50 HA -0.01 0.10 0.37 -0.75 4.32 4.03 1odbB1 LYS 50 HB2 -0.01 0.08 0.15 -0.04 1.87 2.04 1odbB1 LYS 50 HB3 -0.01 -0.02 0.11 -0.04 1.79 1.83 1odbB1 LYS 50 HG2 -0.01 -0.04 -0.12 -0.04 1.46 1.25 1odbB1 LYS 50 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 1odbB1 LYS 50 HD2 -0.01 0.03 0.01 -0.04 1.69 1.67 1odbB1 LYS 50 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.63 1odbB1 LYS 50 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1odbB1 LYS 50 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.86 1odbB1 ALA 51 H -0.00 0.09 -0.20 -0.55 8.40 7.74 1odbB1 ALA 51 HA 0.00 0.07 0.32 -0.75 4.34 3.98 1odbB1 ALA 51 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1odbB1 VAL 52 H -0.00 0.23 -0.32 -0.55 8.24 7.60 1odbB1 VAL 52 HA 0.00 0.06 0.41 -0.75 4.13 3.85 1odbB1 VAL 52 HB -0.00 0.19 -0.01 -0.04 2.12 2.26 1odbB1 VAL 52 HG13 -0.01 0.03 -0.20 -0.04 0.97 0.74 1odbB1 VAL 52 HG23 -0.01 -0.03 -0.03 -0.04 0.95 0.84 1odbB1 ILE 53 H 0.00 0.41 -0.10 -0.55 8.25 8.00 1odbB1 ILE 53 HA 0.02 0.06 0.48 -0.75 4.18 3.99 1odbB1 ILE 53 HB -0.01 0.06 0.15 -0.04 1.89 2.05 1odbB1 ILE 53 HG12 -0.01 -0.05 0.03 -0.04 1.49 1.42 1odbB1 ILE 53 HG13 -0.00 0.04 0.02 -0.04 1.21 1.23 1odbB1 ILE 53 HG23 -0.01 -0.03 -0.13 -0.04 0.93 0.73 1odbB1 ILE 53 HD13 -0.01 0.03 -0.12 -0.04 0.88 0.75 1odbB1 ASP 54 H 0.01 0.56 -0.08 -0.55 8.40 8.35 1odbB1 ASP 54 HA 0.05 -0.03 0.34 -0.75 4.63 4.24 1odbB1 ASP 54 HB2 0.02 0.12 0.09 -0.04 2.71 2.89 1odbB1 ASP 54 HB3 0.03 -0.02 -0.02 -0.04 2.70 2.64 1odbB1 GLU 55 H 0.03 0.37 -0.34 -0.55 8.60 8.11 1odbB1 GLU 55 HA 0.03 0.03 0.42 -0.75 4.29 4.02 1odbB1 GLU 55 HB2 0.01 0.16 0.15 -0.04 2.09 2.36 1odbB1 GLU 55 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 1odbB1 GLU 55 HG2 0.01 -0.04 0.07 -0.04 2.34 2.33 1odbB1 GLU 55 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 1odbB1 ILE 56 H 0.04 0.45 -0.21 -0.55 8.25 7.98 1odbB1 ILE 56 HA 0.01 0.04 0.41 -0.75 4.18 3.88 1odbB1 ILE 56 HB 0.05 0.11 0.18 -0.04 1.89 2.19 1odbB1 ILE 56 HG12 -0.01 -0.05 0.01 -0.04 1.49 1.40 1odbB1 ILE 56 HG13 0.00 0.02 0.04 -0.04 1.21 1.23 1odbB1 ILE 56 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 1odbB1 ILE 56 HD13 -0.00 -0.00 -0.06 -0.04 0.88 0.77 1odbB1 PHE 57 H 0.19 0.59 -0.09 -0.55 8.34 8.47 1odbB1 PHE 57 HA 0.01 -0.01 0.37 -0.75 4.62 4.23 1odbB1 PHE 57 HB2 0.00 0.03 0.05 -0.04 3.15 3.19 1odbB1 PHE 57 HB3 0.00 0.11 0.09 -0.04 3.06 3.22 1odbB1 PHE 57 HD2 0.01 0.06 -0.15 -0.04 7.28 7.16 1odbB1 PHE 57 HE2 0.01 0.03 -0.24 -0.04 7.38 7.14 1odbB1 PHE 57 HZ 0.01 0.05 -0.48 -0.04 7.32 6.87 1odbB1 GLN 58 H 0.14 0.51 -0.20 -0.55 8.47 8.38 1odbB1 GLN 58 HA -0.04 -0.03 0.32 -0.75 4.36 3.86 1odbB1 GLY 59 H -0.02 0.37 -0.36 -0.55 8.43 7.88 1odbB1 GLY 59 HA2 -0.05 0.04 0.37 -0.51 4.01 3.87 1odbB1 GLY 59 HA3 -0.04 0.02 0.26 -0.51 4.01 3.74 1odbB1 LEU 60 H -0.10 0.47 -0.14 -0.55 8.37 8.06 1odbB1 LEU 60 HA -0.09 0.05 0.49 -0.75 4.35 4.04 1odbB1 LEU 60 HB2 -0.14 0.06 0.11 -0.04 1.64 1.62 1odbB1 LEU 60 HB3 -0.07 -0.12 -0.01 -0.04 1.64 1.39 1odbB1 LEU 60 HG -0.04 0.27 0.06 -0.04 1.64 1.88 1odbB1 LEU 60 HD13 0.03 -0.04 -0.07 -0.04 0.93 0.82 1odbB1 LEU 60 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.72 1odbB1 ASP 61 H -0.30 0.57 -0.25 -0.55 8.40 7.87 1odbB1 ASP 61 HA -0.21 -0.00 0.46 -0.75 4.63 4.12 1odbB1 ASP 61 HB2 -0.86 0.02 -0.03 -0.04 2.71 1.80 1odbB1 ASP 61 HB3 -0.36 0.16 0.17 -0.04 2.70 2.62 1odbB1 ALA 62 H -0.09 0.34 0.23 -0.55 8.40 8.33 1odbB1 ALA 62 HA -0.06 0.20 0.15 -0.75 4.34 3.88 1odbB1 ALA 62 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 1odbB1 ASN 63 H -0.06 -0.02 -0.18 -0.55 8.53 7.72 1odbB1 ASN 63 HA -0.03 0.28 0.80 -0.75 4.76 5.06 1odbB1 ASN 63 HB2 -0.02 0.06 0.14 -0.04 2.88 3.02 1odbB1 ASN 63 HB3 -0.03 0.01 0.03 -0.04 2.79 2.76 1odbB1 ASN 63 HD21 -0.03 -0.01 -0.00 -0.04 7.03 6.95 1odbB1 ASN 63 HD22 -0.02 0.06 0.02 -0.04 7.74 7.76 1odbB1 GLN 64 H -0.06 0.34 -0.29 -0.55 8.47 7.91 1odbB1 GLN 64 HA -0.04 0.06 0.31 -0.75 4.36 3.95 1odbB1 GLN 64 HB2 -0.01 0.05 -0.29 -0.04 2.15 1.85 1odbB1 GLN 64 HB3 0.00 0.01 0.22 -0.04 2.02 2.21 1odbB1 GLN 64 HG2 -0.02 0.11 0.03 -0.04 2.40 2.48 1odbB1 GLN 64 HG3 0.00 -0.02 0.04 -0.04 2.39 2.37 1odbB1 GLN 64 HE21 0.07 -0.04 0.02 -0.04 6.97 6.97 1odbB1 GLN 64 HE22 0.03 0.01 0.07 -0.04 7.69 7.77 1odbB1 ASP 65 H -0.03 -0.02 -0.39 -0.55 8.40 7.41 1odbB1 ASP 65 HA 0.02 0.27 0.71 -0.75 4.63 4.86 1odbB1 ASP 65 HB2 0.00 0.04 0.12 -0.04 2.71 2.82 1odbB1 ASP 65 HB3 -0.01 0.08 -0.03 -0.04 2.70 2.70 1odbB1 GLU 66 H 0.04 0.07 -0.43 -0.55 8.60 7.73 1odbB1 GLU 66 HA 0.31 0.01 0.20 -0.75 4.29 4.06 1odbB1 GLU 66 HB2 0.09 0.15 -0.28 -0.04 2.09 2.01 1odbB1 GLU 66 HB3 0.14 -0.08 0.18 -0.04 1.99 2.19 1odbB1 GLN 67 H 0.04 0.08 -0.43 -0.55 8.47 7.62 1odbB1 GLN 67 HA 0.25 0.24 0.56 -0.75 4.36 4.65 1odbB1 GLN 67 HB2 0.07 -0.04 -0.12 -0.04 2.15 2.01 1odbB1 GLN 67 HB3 0.09 0.10 -0.12 -0.04 2.02 2.05 1odbB1 VAL 68 H 0.15 0.75 0.22 -0.55 8.24 8.81 1odbB1 VAL 68 HA -0.03 0.11 0.86 -0.75 4.13 4.32 1odbB1 VAL 68 HB 0.17 -0.01 0.18 -0.04 2.12 2.41 1odbB1 VAL 68 HG13 0.16 0.03 -0.16 -0.04 0.97 0.95 1odbB1 VAL 68 HG23 -0.12 0.00 -0.17 -0.04 0.95 0.62 1odbB1 ASP 69 H 0.03 0.13 0.04 -0.55 8.40 8.05 1odbB1 ASP 69 HA 0.17 0.25 0.70 -0.75 4.63 5.00 1odbB1 ASP 69 HB2 0.04 0.00 0.21 -0.04 2.71 2.92 1odbB1 ASP 69 HB3 -0.00 0.07 0.06 -0.04 2.70 2.79 1odbB1 PHE 70 H 0.16 0.23 0.21 -0.55 8.34 8.39 1odbB1 PHE 70 HA -0.49 0.15 0.37 -0.75 4.62 3.89 1odbB1 PHE 70 HB2 -0.41 0.13 0.16 -0.04 3.15 2.99 1odbB1 PHE 70 HB3 -0.17 -0.04 0.14 -0.04 3.06 2.95 1odbB1 PHE 70 HD2 -1.27 0.01 -0.07 -0.04 7.28 5.90 1odbB1 PHE 70 HE2 -0.21 0.03 -0.04 -0.04 7.38 7.12 1odbB1 PHE 70 HZ -0.04 0.03 -0.05 -0.04 7.32 7.22 1odbB1 GLN 71 H 0.07 0.11 0.01 -0.55 8.47 8.12 1odbB1 GLN 71 HA -0.07 0.11 0.47 -0.75 4.36 4.11 1odbB1 GLN 71 HB2 -0.00 -0.05 0.07 -0.04 2.15 2.13 1odbB1 GLN 71 HB3 -0.02 0.08 0.03 -0.04 2.02 2.06 1odbB1 GLN 71 HG2 0.06 -0.04 0.08 -0.04 2.40 2.46 1odbB1 GLN 71 HG3 0.02 0.06 0.04 -0.04 2.39 2.48 1odbB1 GLN 71 HE21 0.03 0.03 0.02 -0.04 6.97 7.02 1odbB1 GLN 71 HE22 0.00 0.02 0.05 -0.04 7.69 7.72 1odbB1 GLU 72 H -0.03 0.04 -0.43 -0.55 8.60 7.63 1odbB1 GLU 72 HA -0.07 0.12 0.56 -0.75 4.29 4.15 1odbB1 GLU 72 HB2 -0.00 -0.06 0.10 -0.04 2.09 2.08 1odbB1 GLU 72 HB3 -0.05 0.24 0.12 -0.04 1.99 2.25 1odbB1 GLU 72 HG2 -0.06 0.11 0.19 -0.04 2.34 2.54 1odbB1 GLU 72 HG3 -0.03 -0.12 0.05 -0.04 2.34 2.20 1odbB1 PHE 73 H 0.00 0.39 -0.18 -0.55 8.34 8.00 1odbB1 PHE 73 HA -0.09 0.01 0.49 -0.75 4.62 4.28 1odbB1 PHE 73 HB2 0.05 0.05 0.05 -0.04 3.15 3.27 1odbB1 PHE 73 HB3 -0.64 0.16 0.21 -0.04 3.06 2.75 1odbB1 PHE 73 HD2 -0.42 0.01 -0.05 -0.04 7.28 6.79 1odbB1 PHE 73 HE2 0.05 0.02 -0.06 -0.04 7.38 7.34 1odbB1 PHE 73 HZ 0.11 0.04 -0.05 -0.04 7.32 7.38 1odbB1 ILE 74 H -0.33 0.39 -0.30 -0.55 8.25 7.46 1odbB1 ILE 74 HA -0.42 -0.00 0.44 -0.75 4.18 3.44 1odbB1 ILE 74 HB -0.19 0.25 0.16 -0.04 1.89 2.06 1odbB1 ILE 74 HG12 -0.33 -0.03 0.02 -0.04 1.49 1.11 1odbB1 ILE 74 HG13 -0.69 0.17 0.05 -0.04 1.21 0.70 1odbB1 ILE 74 HG23 -0.12 -0.01 -0.07 -0.04 0.93 0.68 1odbB1 ILE 74 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.82 1odbB1 SER 75 H -0.17 0.32 -0.25 -0.55 8.46 7.81 1odbB1 SER 75 HA -0.12 0.01 0.53 -0.75 4.49 4.15 1odbB1 SER 75 HB2 -0.11 0.34 0.19 -0.04 3.95 4.33 1odbB1 SER 75 HB3 -0.09 -0.02 -0.01 -0.04 3.93 3.76 1odbB1 LEU 76 H -0.27 0.34 -0.25 -0.55 8.37 7.64 1odbB1 LEU 76 HA -0.14 0.06 0.60 -0.75 4.35 4.11 1odbB1 LEU 76 HB2 -0.13 -0.01 0.10 -0.04 1.64 1.56 1odbB1 LEU 76 HB3 -0.50 0.19 0.17 -0.04 1.64 1.45 1odbB1 LEU 76 HG -0.19 -0.02 -0.24 -0.04 1.64 1.16 1odbB1 LEU 76 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 1odbB1 LEU 76 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 1odbB1 VAL 77 H -0.50 0.43 -0.04 -0.55 8.24 7.58 1odbB1 VAL 77 HA -0.22 0.03 0.49 -0.75 4.13 3.67 1odbB1 VAL 77 HB -0.27 0.18 0.20 -0.04 2.12 2.19 1odbB1 VAL 77 HG13 -0.10 -0.01 -0.08 -0.04 0.97 0.73 1odbB1 VAL 77 HG23 -0.54 0.04 0.02 -0.04 0.95 0.42 1odbB1 ALA 78 H -0.17 0.56 -0.15 -0.55 8.40 8.09 1odbB1 ALA 78 HA -0.07 -0.00 0.43 -0.75 4.34 3.94 1odbB1 ALA 78 HB3 -0.08 0.05 0.10 -0.04 1.41 1.44 1odbB1 ILE 79 H -0.10 0.51 -0.13 -0.55 8.25 7.98 1odbB1 ILE 79 HA -0.05 0.00 0.44 -0.75 4.18 3.82 1odbB1 ILE 79 HB -0.08 0.13 0.21 -0.04 1.89 2.11 1odbB1 ILE 79 HG12 -0.05 -0.05 0.05 -0.04 1.49 1.40 1odbB1 ILE 79 HG13 -0.07 0.08 0.13 -0.04 1.21 1.31 1odbB1 ILE 79 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1odbB1 ILE 79 HD13 -0.06 -0.02 -0.02 -0.04 0.88 0.73 1odbB1 ALA 80 H -0.09 0.49 -0.29 -0.55 8.40 7.97 1odbB1 ALA 80 HA -0.03 0.04 0.27 -0.75 4.34 3.86 1odbB1 ALA 80 HB3 -0.05 0.01 0.08 -0.04 1.41 1.40 1odbB1 LEU 81 H -0.04 0.66 -0.06 -0.55 8.37 8.38 1odbB1 LEU 81 HA 0.00 0.00 0.48 -0.75 4.35 4.08 1odbB1 LEU 81 HB2 -0.03 0.13 0.23 -0.04 1.64 1.92 1odbB1 LEU 81 HB3 -0.01 -0.05 -0.01 -0.04 1.64 1.53 1odbB1 LEU 81 HG -0.05 0.11 0.05 -0.04 1.64 1.71 1odbB1 LEU 81 HD13 -0.04 -0.03 -0.07 -0.04 0.93 0.75 1odbB1 LEU 81 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1odbB1 LYS 82 H 0.00 0.64 -0.08 -0.55 8.42 8.42 1odbB1 LYS 82 HA 0.11 -0.02 0.42 -0.75 4.32 4.08 1odbB1 LYS 82 HB2 0.01 0.03 0.14 -0.04 1.87 2.01 1odbB1 LYS 82 HB3 -0.00 0.17 0.16 -0.04 1.79 2.08 1odbB1 ALA 83 H 0.02 0.35 -0.37 -0.55 8.40 7.85 1odbB1 ALA 83 HA 0.06 0.01 0.42 -0.75 4.34 4.07 1odbB1 ALA 83 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 1odbB1 ALA 84 H 0.07 0.51 -0.03 -0.55 8.40 8.40 1odbB1 ALA 84 HA 0.12 0.05 0.47 -0.75 4.34 4.23 1odbB1 ALA 84 HB3 0.06 0.01 0.14 -0.04 1.41 1.57 1odbB1 HIS 85 H 0.20 0.53 -0.20 -0.55 8.41 8.39 1odbB1 HIS 85 HA 0.09 0.02 0.48 -0.75 4.63 4.46 1odbB1 HIS 85 HB2 0.06 0.02 0.09 -0.04 3.26 3.39 1odbB1 HIS 85 HB3 0.09 0.11 0.11 -0.04 3.20 3.46 1odbB1 HIS 85 HD2 0.17 -0.02 0.08 -0.04 6.97 7.15 1odbB1 HIS 85 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 1odbB1 TYR 86 H 0.24 0.47 -0.14 -0.55 8.29 8.31 1odbB1 TYR 86 HA -0.04 0.02 0.47 -0.75 4.56 4.25 1odbB1 TYR 86 HB2 -0.01 0.04 0.14 -0.04 3.06 3.19 1odbB1 TYR 86 HB3 0.03 0.13 0.18 -0.04 2.98 3.28 1odbB1 TYR 86 HD2 -0.00 0.03 -0.07 -0.04 7.15 7.07 1odbB1 TYR 86 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 1odbB1 HIS 87 H 0.26 0.47 -0.23 -0.55 8.41 8.37 1odbB1 HIS 87 HA -0.04 -0.02 0.46 -0.75 4.63 4.28 1odbB1 HIS 87 HB2 0.07 0.10 0.18 -0.04 3.26 3.57 1odbB1 HIS 87 HB3 0.03 0.15 0.11 -0.04 3.20 3.44 1odbB1 HIS 87 HD2 -0.00 -0.05 0.11 -0.04 6.97 6.98 1odbB1 HIS 87 HE1 0.00 -0.03 0.01 -0.04 7.75 7.69 1odbB1 THR 88 H 0.04 0.35 -0.34 -0.55 8.28 7.78 1odbB1 THR 88 HA -0.20 0.05 0.54 -0.75 4.39 4.03 1odbB1 THR 88 HB -0.15 -0.07 0.11 -0.04 4.32 4.17 1odbB1 THR 88 HG23 0.02 0.06 0.08 -0.04 1.22 1.34 1odbB1 HIS 89 H -0.07 0.30 -0.28 -0.55 8.41 7.81 1odbB1 HIS 89 HA -0.12 0.15 0.85 -0.75 4.63 4.75 1odbB1 HIS 89 HB2 -0.25 0.06 0.10 -0.04 3.26 3.14 1odbB1 HIS 89 HB3 -0.16 -0.05 0.14 -0.04 3.20 3.09 1odbB1 HIS 89 HD2 -0.39 0.22 -0.02 -0.04 6.97 6.74 1odbB1 HIS 89 HE1 0.02 -0.05 -0.01 -0.04 7.75 7.67 1odbB1 LYS 90 H -0.20 0.19 -0.34 -0.55 8.42 7.52