============================================================================= 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 66.598 36.114 23.501 -99.200 -91.000 PHE 15 1.000 49.828 35.878 29.730 -99.200 -91.000 HIS 16 0.900 52.811 32.965 33.041 -99.200 -91.000 TYR 18 0.840 53.815 43.775 32.904 -99.200 -91.000 HIS 24 0.900 39.228 34.743 36.150 -99.200 -91.000 PHE 25 1.000 45.615 35.118 41.027 -99.200 -91.000 PHE 58 1.000 41.130 44.110 26.452 -99.200 -91.000 PHE 71 1.000 51.650 32.108 26.500 -99.200 -91.000 PHE 74 1.000 52.103 38.212 25.777 -99.200 -91.000 HIS 86 0.900 62.196 40.878 9.514 -99.200 -91.000 TYR 87 0.840 59.140 48.971 8.530 -99.200 -91.000 HIS 88 0.900 64.477 49.935 15.263 -99.200 -91.000 HIS 90 0.900 66.028 43.613 7.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1odbA1 SER 0 HA -0.01 0.00 0.19 -0.75 4.49 3.92 1odbA1 SER 0 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 1odbA1 SER 0 HB3 -0.00 -0.10 0.06 -0.04 3.93 3.84 1odbA1 THR 1 H -0.01 0.04 0.10 -0.55 8.28 7.87 1odbA1 THR 1 HA -0.01 0.23 0.86 -0.75 4.39 4.71 1odbA1 THR 1 HB -0.00 -0.05 0.19 -0.04 4.32 4.42 1odbA1 THR 1 HG23 0.00 0.04 0.07 -0.04 1.22 1.29 1odbA1 LYS 2 H -0.02 0.19 0.14 -0.55 8.42 8.17 1odbA1 LYS 2 HA -0.15 0.14 0.37 -0.75 4.32 3.94 1odbA1 LEU 3 H 0.01 0.08 -0.11 -0.55 8.37 7.81 1odbA1 LEU 3 HA 0.16 0.12 0.38 -0.75 4.35 4.26 1odbA1 LEU 3 HB2 0.05 -0.00 0.12 -0.04 1.64 1.76 1odbA1 LEU 3 HB3 0.04 0.00 0.01 -0.04 1.64 1.65 1odbA1 LEU 3 HG 0.06 0.03 0.03 -0.04 1.64 1.72 1odbA1 LEU 3 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 1odbA1 LEU 3 HD23 0.09 0.00 0.01 -0.04 0.89 0.95 1odbA1 GLU 4 H 0.00 0.03 -0.26 -0.55 8.60 7.83 1odbA1 GLU 4 HA 0.03 0.02 0.37 -0.75 4.29 3.96 1odbA1 GLU 4 HB2 -0.00 0.05 0.15 -0.04 2.09 2.24 1odbA1 GLU 4 HB3 0.01 0.09 0.05 -0.04 1.99 2.10 1odbA1 GLU 4 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 1odbA1 GLU 4 HG3 0.01 -0.11 0.04 -0.04 2.34 2.25 1odbA1 GLU 5 H -0.06 0.54 -0.24 -0.55 8.60 8.29 1odbA1 GLU 5 HA -0.02 0.04 0.45 -0.75 4.29 4.01 1odbA1 GLU 5 HB2 -0.21 0.09 0.11 -0.04 2.09 2.04 1odbA1 GLU 5 HB3 -0.11 -0.05 -0.04 -0.04 1.99 1.75 1odbA1 GLU 5 HG2 -0.04 -0.03 -0.02 -0.04 2.34 2.22 1odbA1 GLU 5 HG3 -0.05 0.17 -0.14 -0.04 2.34 2.28 1odbA1 HIS 6 H -0.10 0.50 -0.15 -0.55 8.41 8.12 1odbA1 HIS 6 HA 0.05 0.03 0.50 -0.75 4.63 4.46 1odbA1 HIS 6 HB2 0.03 0.14 0.20 -0.04 3.26 3.59 1odbA1 HIS 6 HB3 0.04 -0.04 0.03 -0.04 3.20 3.19 1odbA1 HIS 6 HD2 0.02 -0.10 -0.11 -0.04 6.97 6.74 1odbA1 HIS 6 HE1 0.03 0.00 -0.02 -0.04 7.75 7.72 1odbA1 LEU 7 H 0.11 0.45 -0.12 -0.55 8.37 8.26 1odbA1 LEU 7 HA 0.12 0.02 0.43 -0.75 4.35 4.17 1odbA1 LEU 7 HB2 0.07 0.12 0.16 -0.04 1.64 1.95 1odbA1 LEU 7 HB3 0.09 -0.05 0.05 -0.04 1.64 1.69 1odbA1 LEU 7 HG 0.09 0.15 0.05 -0.04 1.64 1.88 1odbA1 LEU 7 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.87 1odbA1 LEU 7 HD23 0.07 -0.01 -0.01 -0.04 0.89 0.90 1odbA1 GLU 8 H 0.06 0.62 -0.09 -0.55 8.60 8.65 1odbA1 GLU 8 HA 0.07 -0.02 0.42 -0.75 4.29 4.00 1odbA1 GLU 8 HB2 0.03 0.11 0.17 -0.04 2.09 2.37 1odbA1 GLU 8 HB3 0.03 -0.05 0.01 -0.04 1.99 1.94 1odbA1 GLU 8 HG2 0.01 -0.06 0.03 -0.04 2.34 2.28 1odbA1 GLU 8 HG3 0.03 0.03 0.07 -0.04 2.34 2.43 1odbA1 GLY 9 H 0.10 0.57 -0.23 -0.55 8.43 8.32 1odbA1 GLY 9 HA2 0.10 -0.01 0.41 -0.51 4.01 4.00 1odbA1 GLY 9 HA3 0.12 0.08 0.34 -0.51 4.01 4.05 1odbA1 ILE 10 H 0.16 0.53 -0.17 -0.55 8.25 8.23 1odbA1 ILE 10 HA 0.23 0.01 0.32 -0.75 4.18 3.99 1odbA1 ILE 10 HB 0.19 0.12 0.20 -0.04 1.89 2.36 1odbA1 ILE 10 HG12 0.13 -0.04 0.03 -0.04 1.49 1.57 1odbA1 ILE 10 HG13 0.14 0.16 0.09 -0.04 1.21 1.56 1odbA1 ILE 10 HG23 0.28 -0.02 -0.13 -0.04 0.93 1.01 1odbA1 ILE 10 HD13 0.06 -0.03 -0.04 -0.04 0.88 0.83 1odbA1 VAL 11 H 0.23 0.54 -0.10 -0.55 8.24 8.36 1odbA1 VAL 11 HA 0.48 -0.02 0.49 -0.75 4.13 4.32 1odbA1 VAL 11 HB 0.12 0.17 0.17 -0.04 2.12 2.54 1odbA1 VAL 11 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.81 1odbA1 VAL 11 HG23 0.18 0.03 0.05 -0.04 0.95 1.16 1odbA1 ASN 12 H 0.17 0.62 -0.12 -0.55 8.53 8.65 1odbA1 ASN 12 HA 0.15 -0.01 0.44 -0.75 4.76 4.59 1odbA1 ASN 12 HB2 0.06 0.03 0.12 -0.04 2.88 3.05 1odbA1 ASN 12 HB3 0.11 0.12 0.16 -0.04 2.79 3.13 1odbA1 ASN 12 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 1odbA1 ASN 12 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.72 1odbA1 ILE 13 H 0.22 0.55 -0.19 -0.55 8.25 8.28 1odbA1 ILE 13 HA 0.18 -0.00 0.35 -0.75 4.18 3.96 1odbA1 ILE 13 HB 0.24 0.12 0.17 -0.04 1.89 2.37 1odbA1 ILE 13 HG12 0.18 -0.04 0.02 -0.04 1.49 1.61 1odbA1 ILE 13 HG13 0.15 0.02 0.02 -0.04 1.21 1.37 1odbA1 ILE 13 HG23 0.25 -0.02 -0.10 -0.04 0.93 1.02 1odbA1 ILE 13 HD13 0.15 -0.01 -0.05 -0.04 0.88 0.93 1odbA1 PHE 14 H 0.29 0.48 -0.14 -0.55 8.34 8.42 1odbA1 PHE 14 HA -0.34 -0.02 0.39 -0.75 4.62 3.90 1odbA1 PHE 14 HB2 -0.66 -0.00 0.11 -0.04 3.15 2.56 1odbA1 PHE 14 HB3 -0.00 0.22 0.16 -0.04 3.06 3.40 1odbA1 PHE 14 HD2 -1.20 0.03 -0.12 -0.04 7.28 5.95 1odbA1 PHE 14 HE2 -0.15 0.05 -0.16 -0.04 7.38 7.08 1odbA1 PHE 14 HZ 0.01 0.07 -0.06 -0.04 7.32 7.29 1odbA1 HIS 15 H 0.37 0.42 -0.23 -0.55 8.41 8.41 1odbA1 HIS 15 HA -0.04 0.02 0.51 -0.75 4.63 4.37 1odbA1 HIS 15 HB2 0.07 0.15 0.14 -0.04 3.26 3.58 1odbA1 HIS 15 HB3 0.04 -0.03 0.03 -0.04 3.20 3.20 1odbA1 HIS 15 HD2 0.11 0.02 0.00 -0.04 6.97 7.06 1odbA1 HIS 15 HE1 -0.15 -0.07 -0.01 -0.04 7.75 7.48 1odbA1 GLN 16 H 0.09 0.48 -0.11 -0.55 8.47 8.38 1odbA1 GLN 16 HA -0.07 0.01 0.42 -0.75 4.36 3.97 1odbA1 GLN 16 HB2 -0.08 0.15 0.14 -0.04 2.15 2.32 1odbA1 GLN 16 HB3 -0.28 -0.05 0.03 -0.04 2.02 1.67 1odbA1 GLN 16 HG2 -0.03 -0.05 0.02 -0.04 2.40 2.30 1odbA1 GLN 16 HG3 0.05 0.24 0.03 -0.04 2.39 2.67 1odbA1 GLN 16 HE21 0.06 -0.03 -0.06 -0.04 6.97 6.91 1odbA1 GLN 16 HE22 0.08 0.01 -0.26 -0.04 7.69 7.48 1odbA1 TYR 17 H 0.02 0.34 -0.34 -0.55 8.29 7.75 1odbA1 TYR 17 HA -0.07 0.10 0.67 -0.75 4.56 4.50 1odbA1 TYR 17 HB2 -0.21 0.09 0.09 -0.04 3.06 2.99 1odbA1 TYR 17 HB3 -0.12 -0.05 0.03 -0.04 2.98 2.79 1odbA1 TYR 17 HD2 -0.04 0.16 0.01 -0.04 7.15 7.24 1odbA1 TYR 17 HE2 0.01 -0.01 -0.14 -0.04 6.85 6.67 1odbA1 SER 18 H -0.27 0.42 0.00 -0.55 8.46 8.07 1odbA1 SER 18 HA -0.21 -0.03 0.18 -0.75 4.49 3.68 1odbA1 SER 18 HB2 -0.32 -0.12 -0.33 -0.04 3.95 3.14 1odbA1 SER 18 HB3 -1.19 -0.02 -0.12 -0.04 3.93 2.56 1odbA1 VAL 19 H -0.01 0.36 -0.23 -0.55 8.24 7.80 1odbA1 VAL 19 HA 0.32 0.07 0.57 -0.75 4.13 4.34 1odbA1 VAL 19 HB 0.23 -0.09 0.13 -0.04 2.12 2.34 1odbA1 VAL 19 HG13 0.13 0.02 0.07 -0.04 0.97 1.15 1odbA1 VAL 19 HG23 0.02 0.03 -0.09 -0.04 0.95 0.87 1odbA1 ARG 20 H -0.02 0.28 -0.46 -0.55 8.46 7.71 1odbA1 ARG 20 HA 0.02 0.04 0.08 -0.75 4.34 3.73 1odbA1 ARG 20 HB2 -0.02 0.06 0.15 -0.04 1.90 2.06 1odbA1 ARG 20 HB3 -0.02 -0.10 -0.00 -0.04 1.80 1.64 1odbA1 ARG 20 HG2 -0.05 -0.05 0.02 -0.04 1.67 1.55 1odbA1 ARG 20 HG3 -0.07 0.13 0.05 -0.04 1.67 1.73 1odbA1 ARG 20 HD2 0.00 -0.02 0.13 -0.04 3.22 3.29 1odbA1 ARG 20 HD3 -0.03 -0.10 0.03 -0.04 3.22 3.07 1odbA1 LYS 21 H -0.07 0.25 -0.00 -0.55 8.42 8.05 1odbA1 LYS 21 HA -0.10 0.15 0.65 -0.75 4.32 4.27 1odbA1 LYS 21 HB2 -0.07 -0.04 0.14 -0.04 1.87 1.86 1odbA1 LYS 21 HB3 -0.05 0.02 -0.11 -0.04 1.79 1.61 1odbA1 LYS 21 HG2 -0.06 -0.08 -0.01 -0.04 1.46 1.27 1odbA1 LYS 21 HG3 -0.09 0.03 -0.24 -0.04 1.46 1.13 1odbA1 LYS 21 HD2 -0.07 0.00 -0.01 -0.04 1.69 1.57 1odbA1 LYS 21 HD3 -0.06 0.07 0.00 -0.04 1.68 1.65 1odbA1 LYS 21 HE2 -0.05 0.08 0.00 -0.04 2.99 2.98 1odbA1 LYS 21 HE3 -0.05 -0.10 -0.01 -0.04 2.99 2.80 1odbA1 GLY 22 H -0.17 0.07 0.11 -0.55 8.43 7.89 1odbA1 GLY 22 HA2 -0.27 -0.01 0.32 -0.51 4.01 3.55 1odbA1 GLY 22 HA3 -0.25 -0.06 0.32 -0.51 4.01 3.52 1odbA1 HIS 23 H -0.38 0.00 0.17 -0.55 8.41 7.65 1odbA1 HIS 23 HA -0.23 0.00 0.44 -0.75 4.63 4.09 1odbA1 HIS 23 HB2 -0.03 0.02 0.09 -0.04 3.26 3.30 1odbA1 HIS 23 HB3 -0.00 -0.13 0.05 -0.04 3.20 3.08 1odbA1 HIS 23 HD2 0.01 0.00 -0.02 -0.04 6.97 6.92 1odbA1 HIS 23 HE1 -0.01 0.03 0.00 -0.04 7.75 7.73 1odbA1 PHE 24 H 0.12 0.03 0.21 -0.55 8.34 8.14 1odbA1 PHE 24 HA 0.03 0.41 0.46 -0.75 4.62 4.76 1odbA1 PHE 24 HB2 0.06 -0.10 0.08 -0.04 3.15 3.15 1odbA1 PHE 24 HB3 0.05 -0.00 0.08 -0.04 3.06 3.15 1odbA1 PHE 24 HD2 0.03 -0.05 0.08 -0.04 7.28 7.31 1odbA1 PHE 24 HE2 0.02 0.02 -0.00 -0.04 7.38 7.38 1odbA1 PHE 24 HZ 0.01 -0.05 -0.02 -0.04 7.32 7.22 1odbA1 ASP 25 H 0.16 -0.05 -0.16 -0.55 8.40 7.80 1odbA1 ASP 25 HA 0.20 0.21 0.69 -0.75 4.63 4.98 1odbA1 ASP 25 HB2 0.15 -0.05 0.14 -0.04 2.71 2.91 1odbA1 ASP 25 HB3 0.14 0.02 0.02 -0.04 2.70 2.84 1odbA1 THR 26 H 0.08 0.45 -0.32 -0.55 8.28 7.94 1odbA1 THR 26 HA 0.26 0.18 0.83 -0.75 4.39 4.91 1odbA1 THR 26 HB 0.14 -0.05 -0.28 -0.04 4.32 4.09 1odbA1 THR 26 HG23 0.14 -0.05 -0.32 -0.04 1.22 0.94 1odbA1 LEU 27 H 0.10 0.65 0.25 -0.55 8.37 8.82 1odbA1 LEU 27 HA -0.06 0.20 0.80 -0.75 4.35 4.53 1odbA1 LEU 27 HB2 0.11 -0.10 0.20 -0.04 1.64 1.81 1odbA1 LEU 27 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.58 1odbA1 LEU 27 HG -0.34 0.02 -0.05 -0.04 1.64 1.24 1odbA1 LEU 27 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 1odbA1 LEU 27 HD23 -0.32 0.05 -0.23 -0.04 0.89 0.34 1odbA1 SER 28 H -0.00 0.25 0.15 -0.55 8.46 8.31 1odbA1 SER 28 HA 0.11 0.28 0.76 -0.75 4.49 4.89 1odbA1 SER 28 HB2 -0.06 -0.08 0.20 -0.04 3.95 3.97 1odbA1 SER 28 HB3 -0.03 0.15 0.14 -0.04 3.93 4.14 1odbA1 LYS 29 H -0.26 0.24 0.15 -0.55 8.42 7.99 1odbA1 LYS 29 HA -0.46 0.12 0.39 -0.75 4.32 3.62 1odbA1 LYS 29 HB2 -1.54 0.07 0.08 -0.04 1.87 0.44 1odbA1 LYS 29 HB3 -0.45 -0.01 0.11 -0.04 1.79 1.40 1odbA1 LYS 29 HG2 -0.26 0.00 -0.19 -0.04 1.46 0.97 1odbA1 LYS 29 HG3 -0.36 -0.01 -0.02 -0.04 1.46 1.04 1odbA1 LYS 29 HD2 -0.19 -0.00 -0.13 -0.04 1.69 1.33 1odbA1 LYS 29 HD3 -0.58 0.03 -0.03 -0.04 1.68 1.06 1odbA1 LYS 29 HE2 -0.40 -0.01 0.00 -0.04 2.99 2.55 1odbA1 LYS 29 HE3 -0.20 -0.00 -0.03 -0.04 2.99 2.71 1odbA1 GLY 30 H -0.13 0.10 -0.08 -0.55 8.43 7.77 1odbA1 GLY 30 HA2 -0.07 0.11 0.41 -0.51 4.01 3.95 1odbA1 GLY 30 HA3 -0.06 0.09 0.26 -0.51 4.01 3.79 1odbA1 GLU 31 H -0.03 0.02 -0.29 -0.55 8.60 7.75 1odbA1 GLU 31 HA 0.05 0.11 0.47 -0.75 4.29 4.16 1odbA1 GLU 31 HB2 -0.01 -0.06 0.11 -0.04 2.09 2.09 1odbA1 GLU 31 HB3 0.01 0.12 -0.04 -0.04 1.99 2.04 1odbA1 GLU 31 HG2 0.00 0.11 0.11 -0.04 2.34 2.52 1odbA1 GLU 31 HG3 -0.02 -0.17 0.05 -0.04 2.34 2.15 1odbA1 LEU 32 H 0.02 0.50 -0.21 -0.55 8.37 8.13 1odbA1 LEU 32 HA -0.00 0.03 0.45 -0.75 4.35 4.08 1odbA1 LEU 32 HB2 0.18 0.03 0.04 -0.04 1.64 1.84 1odbA1 LEU 32 HB3 0.11 0.08 0.12 -0.04 1.64 1.91 1odbA1 LEU 32 HG 0.08 -0.01 -0.21 -0.04 1.64 1.46 1odbA1 LEU 32 HD13 0.13 -0.01 -0.01 -0.04 0.93 1.00 1odbA1 LEU 32 HD23 0.28 0.00 -0.09 -0.04 0.89 1.04 1odbA1 LYS 33 H -0.02 0.58 -0.19 -0.55 8.42 8.23 1odbA1 LYS 33 HA -0.02 0.00 0.37 -0.75 4.32 3.92 1odbA1 LYS 33 HB2 -0.05 0.02 0.12 -0.04 1.87 1.92 1odbA1 LYS 33 HB3 -0.03 0.17 0.20 -0.04 1.79 2.10 1odbA1 LYS 33 HG2 -0.01 0.00 -0.17 -0.04 1.46 1.24 1odbA1 LYS 33 HG3 -0.02 0.01 0.03 -0.04 1.46 1.44 1odbA1 LYS 33 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 1odbA1 LYS 33 HD3 -0.04 -0.03 -0.00 -0.04 1.68 1.57 1odbA1 LYS 33 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1odbA1 LYS 33 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1odbA1 GLN 34 H 0.00 0.46 -0.15 -0.55 8.47 8.24 1odbA1 GLN 34 HA 0.03 -0.01 0.35 -0.75 4.36 3.97 1odbA1 GLN 34 HB2 0.19 0.12 0.14 -0.04 2.15 2.55 1odbA1 GLN 34 HB3 0.25 -0.02 0.01 -0.04 2.02 2.23 1odbA1 GLN 34 HG2 0.05 -0.05 0.03 -0.04 2.40 2.39 1odbA1 GLN 34 HG3 0.04 0.15 0.08 -0.04 2.39 2.62 1odbA1 GLN 34 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 1odbA1 GLN 34 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 1odbA1 LEU 35 H -0.21 0.51 -0.18 -0.55 8.37 7.94 1odbA1 LEU 35 HA -1.21 0.02 0.43 -0.75 4.35 2.84 1odbA1 LEU 35 HB2 -0.63 0.06 0.11 -0.04 1.64 1.14 1odbA1 LEU 35 HB3 -0.21 0.05 0.16 -0.04 1.64 1.59 1odbA1 LEU 35 HG -0.55 -0.02 -0.00 -0.04 1.64 1.03 1odbA1 LEU 35 HD13 -0.12 -0.01 -0.07 -0.04 0.93 0.69 1odbA1 LEU 35 HD23 0.06 -0.02 -0.26 -0.04 0.89 0.63 1odbA1 LEU 36 H -0.09 0.78 -0.03 -0.55 8.37 8.48 1odbA1 LEU 36 HA -0.04 -0.03 0.38 -0.75 4.35 3.91 1odbA1 LEU 36 HB2 -0.02 0.14 0.15 -0.04 1.64 1.88 1odbA1 LEU 36 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.52 1odbA1 LEU 36 HG 0.01 0.12 0.02 -0.04 1.64 1.74 1odbA1 LEU 36 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.81 1odbA1 LEU 36 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1odbA1 THR 37 H -0.04 0.59 -0.10 -0.55 8.28 8.18 1odbA1 THR 37 HA -0.01 -0.01 0.26 -0.75 4.39 3.88 1odbA1 THR 37 HB -0.00 -0.07 -0.00 -0.04 4.32 4.20 1odbA1 THR 37 HG23 -0.01 0.02 0.04 -0.04 1.22 1.24 1odbA1 LYS 38 H -0.03 0.55 -0.11 -0.55 8.42 8.28 1odbA1 LYS 38 HA 0.04 0.06 0.58 -0.75 4.32 4.24 1odbA1 LYS 38 HB2 0.11 0.21 0.16 -0.04 1.87 2.31 1odbA1 LYS 38 HB3 0.15 0.00 -0.04 -0.04 1.79 1.87 1odbA1 LYS 38 HG2 0.16 -0.02 -0.00 -0.04 1.46 1.56 1odbA1 LYS 38 HG3 0.09 -0.02 0.08 -0.04 1.46 1.57 1odbA1 GLU 39 H -0.05 0.45 -0.13 -0.55 8.60 8.33 1odbA1 GLU 39 HA 0.03 0.20 0.92 -0.75 4.29 4.68 1odbA1 GLU 39 HB2 -0.05 0.15 0.02 -0.04 2.09 2.18 1odbA1 GLU 39 HB3 0.04 -0.08 0.07 -0.04 1.99 1.98 1odbA1 GLU 39 HG2 -0.09 -0.01 -0.05 -0.04 2.34 2.16 1odbA1 GLU 39 HG3 -0.03 -0.05 -0.02 -0.04 2.34 2.20 1odbA1 LEU 40 H -0.02 0.44 0.04 -0.55 8.37 8.29 1odbA1 LEU 40 HA -0.01 0.15 0.83 -0.75 4.35 4.57 1odbA1 LEU 40 HB2 -0.01 0.08 0.06 -0.04 1.64 1.72 1odbA1 LEU 40 HB3 -0.01 -0.07 0.19 -0.04 1.64 1.71 1odbA1 LEU 40 HG -0.01 -0.07 0.02 -0.04 1.64 1.54 1odbA1 LEU 40 HD13 0.00 0.03 -0.06 -0.04 0.93 0.86 1odbA1 LEU 40 HD23 0.00 -0.00 -0.11 -0.04 0.89 0.74 1odbA1 ALA 41 H -0.01 0.21 -0.08 -0.55 8.40 7.98 1odbA1 ALA 41 HA -0.01 0.10 0.27 -0.75 4.34 3.95 1odbA1 ALA 41 HB3 -0.00 0.06 0.09 -0.04 1.41 1.52 1odbA1 ASN 42 H -0.02 0.08 -0.33 -0.55 8.53 7.72 1odbA1 ASN 42 HA -0.04 0.17 0.72 -0.75 4.76 4.86 1odbA1 ASN 42 HB2 -0.05 0.02 -0.04 -0.04 2.88 2.77 1odbA1 ASN 42 HB3 -0.08 0.03 0.12 -0.04 2.79 2.81 1odbA1 ASN 42 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.94 1odbA1 ASN 42 HD22 -0.01 0.03 -0.06 -0.04 7.74 7.65 1odbA1 THR 43 H -0.03 0.36 -0.34 -0.55 8.28 7.71 1odbA1 THR 43 HA -0.06 0.19 0.80 -0.75 4.39 4.57 1odbA1 THR 43 HB -0.02 0.05 0.13 -0.04 4.32 4.44 1odbA1 THR 43 HG23 -0.02 -0.02 -0.00 -0.04 1.22 1.14 1odbA1 ILE 44 H -0.02 0.46 0.18 -0.55 8.25 8.31 1odbA1 ILE 44 HA -0.02 0.14 0.92 -0.75 4.18 4.47 1odbA1 ILE 44 HB -0.01 0.01 0.08 -0.04 1.89 1.92 1odbA1 ILE 44 HG12 -0.02 0.07 -0.12 -0.04 1.49 1.37 1odbA1 ILE 44 HG13 -0.02 -0.09 -0.28 -0.04 1.21 0.78 1odbA1 ILE 44 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 1odbA1 ILE 44 HD13 -0.02 -0.01 -0.06 -0.04 0.88 0.75 1odbA1 LYS 45 H -0.01 0.13 0.07 -0.55 8.42 8.05 1odbA1 LYS 45 HA -0.01 0.12 0.26 -0.75 4.32 3.93 1odbA1 LYS 45 HB2 -0.00 -0.07 0.08 -0.04 1.87 1.84 1odbA1 LYS 45 HB3 -0.01 0.08 0.04 -0.04 1.79 1.87 1odbA1 LYS 45 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.45 1odbA1 LYS 45 HG3 -0.01 -0.01 -0.16 -0.04 1.46 1.24 1odbA1 LYS 45 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 1odbA1 LYS 45 HD3 -0.01 0.05 0.00 -0.04 1.68 1.68 1odbA1 LYS 45 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1odbA1 LYS 45 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1odbA1 ASN 46 H -0.00 0.16 0.16 -0.55 8.53 8.30 1odbA1 ASN 46 HA -0.00 -0.00 0.35 -0.75 4.76 4.35 1odbA1 ASN 46 HB2 -0.00 0.09 0.07 -0.04 2.88 3.00 1odbA1 ASN 46 HB3 -0.00 -0.06 0.19 -0.04 2.79 2.87 1odbA1 ASN 46 HD21 -0.00 0.06 0.02 -0.04 7.03 7.07 1odbA1 ASN 46 HD22 -0.00 -0.02 0.05 -0.04 7.74 7.73 1odbA1 ILE 47 H -0.01 0.21 -0.20 -0.55 8.25 7.71 1odbA1 ILE 47 HA -0.00 0.10 0.20 -0.75 4.18 3.71 1odbA1 ILE 47 HB -0.01 0.21 -0.02 -0.04 1.89 2.03 1odbA1 ILE 47 HG12 -0.01 -0.00 -0.13 -0.04 1.49 1.31 1odbA1 ILE 47 HG13 -0.00 -0.07 -0.03 -0.04 1.21 1.07 1odbA1 ILE 47 HG23 -0.01 0.01 -0.24 -0.04 0.93 0.65 1odbA1 ILE 47 HD13 -0.00 0.04 -0.17 -0.04 0.88 0.70 1odbA1 LYS 48 H -0.00 0.01 -0.44 -0.55 8.42 7.43 1odbA1 LYS 48 HA -0.01 0.17 0.59 -0.75 4.32 4.32 1odbA1 LYS 48 HB2 -0.00 -0.04 -0.04 -0.04 1.87 1.75 1odbA1 LYS 48 HB3 -0.00 0.00 0.05 -0.04 1.79 1.80 1odbA1 LYS 48 HG2 -0.00 0.04 -0.01 -0.04 1.46 1.45 1odbA1 LYS 48 HG3 -0.00 -0.00 -0.10 -0.04 1.46 1.31 1odbA1 LYS 48 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 1odbA1 LYS 48 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 1odbA1 LYS 48 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1odbA1 LYS 48 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1odbA1 ASP 49 H -0.00 0.45 -0.21 -0.55 8.40 8.09 1odbA1 ASP 49 HA -0.00 0.07 0.61 -0.75 4.63 4.54 1odbA1 ASP 49 HB2 -0.00 0.01 0.14 -0.04 2.71 2.82 1odbA1 ASP 49 HB3 -0.00 0.05 0.21 -0.04 2.70 2.91 1odbA1 LYS 50 H -0.01 0.21 0.20 -0.55 8.42 8.26 1odbA1 LYS 50 HA -0.01 0.12 0.30 -0.75 4.32 3.97 1odbA1 LYS 50 HB2 -0.01 0.08 0.17 -0.04 1.87 2.06 1odbA1 LYS 50 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.80 1odbA1 LYS 50 HG2 -0.02 -0.01 0.05 -0.04 1.46 1.43 1odbA1 LYS 50 HG3 -0.02 0.05 0.02 -0.04 1.46 1.47 1odbA1 LYS 50 HD2 -0.01 -0.02 -0.20 -0.04 1.69 1.41 1odbA1 LYS 50 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.54 1odbA1 LYS 50 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.95 1odbA1 LYS 50 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1odbA1 ALA 51 H -0.00 0.11 -0.10 -0.55 8.40 7.87 1odbA1 ALA 51 HA 0.00 0.08 0.47 -0.75 4.34 4.14 1odbA1 ALA 51 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 1odbA1 VAL 52 H 0.00 0.22 -0.38 -0.55 8.24 7.53 1odbA1 VAL 52 HA 0.01 0.05 0.43 -0.75 4.13 3.87 1odbA1 VAL 52 HB 0.00 0.23 0.12 -0.04 2.12 2.42 1odbA1 VAL 52 HG13 0.00 0.02 -0.17 -0.04 0.97 0.79 1odbA1 VAL 52 HG23 -0.00 -0.03 0.01 -0.04 0.95 0.88 1odbA1 ILE 53 H 0.00 0.40 -0.11 -0.55 8.25 8.00 1odbA1 ILE 53 HA 0.03 0.06 0.51 -0.75 4.18 4.03 1odbA1 ILE 53 HB -0.01 0.07 0.08 -0.04 1.89 1.99 1odbA1 ILE 53 HG12 -0.00 -0.02 0.01 -0.04 1.49 1.44 1odbA1 ILE 53 HG13 -0.00 0.03 -0.06 -0.04 1.21 1.14 1odbA1 ILE 53 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1odbA1 ILE 53 HD13 -0.01 0.02 -0.10 -0.04 0.88 0.74 1odbA1 ASP 54 H 0.01 0.50 -0.14 -0.55 8.40 8.23 1odbA1 ASP 54 HA 0.06 -0.00 0.47 -0.75 4.63 4.40 1odbA1 ASP 54 HB2 0.02 0.08 0.18 -0.04 2.71 2.94 1odbA1 ASP 54 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.68 1odbA1 GLU 55 H 0.03 0.50 -0.17 -0.55 8.60 8.41 1odbA1 GLU 55 HA 0.04 0.02 0.30 -0.75 4.29 3.89 1odbA1 ILE 56 H 0.04 0.53 -0.14 -0.55 8.25 8.13 1odbA1 ILE 56 HA 0.02 0.03 0.46 -0.75 4.18 3.93 1odbA1 ILE 56 HB 0.06 0.07 0.15 -0.04 1.89 2.12 1odbA1 ILE 56 HG12 0.00 -0.05 0.02 -0.04 1.49 1.42 1odbA1 ILE 56 HG13 0.01 0.11 0.09 -0.04 1.21 1.38 1odbA1 ILE 56 HG23 0.04 -0.02 -0.16 -0.04 0.93 0.76 1odbA1 ILE 56 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 1odbA1 PHE 57 H 0.19 0.59 -0.19 -0.55 8.34 8.38 1odbA1 PHE 57 HA 0.01 -0.03 0.32 -0.75 4.62 4.17 1odbA1 PHE 57 HB2 0.00 0.04 0.11 -0.04 3.15 3.26 1odbA1 PHE 57 HB3 0.00 0.13 0.16 -0.04 3.06 3.31 1odbA1 PHE 57 HD2 0.01 0.06 -0.12 -0.04 7.28 7.18 1odbA1 PHE 57 HE2 0.01 0.05 -0.24 -0.04 7.38 7.16 1odbA1 PHE 57 HZ 0.01 0.11 -0.45 -0.04 7.32 6.95 1odbA1 GLN 58 H 0.14 0.62 -0.13 -0.55 8.47 8.56 1odbA1 GLN 58 HA -0.07 -0.03 0.37 -0.75 4.36 3.88 1odbA1 GLN 58 HB2 0.06 0.16 0.13 -0.04 2.15 2.46 1odbA1 GLN 58 HB3 0.02 0.01 -0.08 -0.04 2.02 1.92 1odbA1 GLN 58 HG2 0.05 -0.01 0.03 -0.04 2.40 2.43 1odbA1 GLN 58 HG3 0.16 -0.06 0.02 -0.04 2.39 2.47 1odbA1 GLN 58 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.89 1odbA1 GLN 58 HE22 0.02 0.03 -0.04 -0.04 7.69 7.66 1odbA1 GLY 59 H -0.01 0.52 -0.18 -0.55 8.43 8.21 1odbA1 GLY 59 HA2 -0.04 0.02 0.43 -0.51 4.01 3.91 1odbA1 GLY 59 HA3 -0.03 0.03 0.28 -0.51 4.01 3.78 1odbA1 LEU 60 H -0.09 0.51 -0.20 -0.55 8.37 8.05 1odbA1 LEU 60 HA -0.07 0.03 0.43 -0.75 4.35 3.99 1odbA1 LEU 60 HB2 -0.13 0.11 0.12 -0.04 1.64 1.69 1odbA1 LEU 60 HB3 -0.06 -0.15 -0.03 -0.04 1.64 1.36 1odbA1 LEU 60 HG -0.02 0.23 0.00 -0.04 1.64 1.81 1odbA1 LEU 60 HD13 0.05 -0.04 -0.07 -0.04 0.93 0.84 1odbA1 LEU 60 HD23 -0.06 0.01 -0.10 -0.04 0.89 0.71 1odbA1 ASP 61 H -0.27 0.52 -0.26 -0.55 8.40 7.84 1odbA1 ASP 61 HA -0.17 -0.03 0.46 -0.75 4.63 4.13 1odbA1 ASP 61 HB2 -0.76 0.03 -0.04 -0.04 2.71 1.90 1odbA1 ASP 61 HB3 -0.39 0.15 0.18 -0.04 2.70 2.60 1odbA1 ALA 62 H -0.07 0.32 0.29 -0.55 8.40 8.39 1odbA1 ALA 62 HA -0.05 0.20 0.13 -0.75 4.34 3.86 1odbA1 ALA 62 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 1odbA1 ASN 63 H -0.04 -0.03 -0.13 -0.55 8.53 7.78 1odbA1 ASN 63 HA -0.01 0.30 0.90 -0.75 4.76 5.19 1odbA1 ASN 63 HB2 -0.00 0.06 0.15 -0.04 2.88 3.04 1odbA1 ASN 63 HB3 -0.01 0.00 0.03 -0.04 2.79 2.78 1odbA1 ASN 63 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.97 1odbA1 ASN 63 HD22 0.01 0.05 0.01 -0.04 7.74 7.77 1odbA1 GLN 64 H -0.04 0.34 -0.31 -0.55 8.47 7.91 1odbA1 GLN 64 HA -0.02 0.07 0.32 -0.75 4.36 3.99 1odbA1 GLN 64 HB2 0.00 0.15 -0.05 -0.04 2.15 2.21 1odbA1 GLN 64 HB3 0.01 -0.04 0.14 -0.04 2.02 2.09 1odbA1 GLN 64 HG2 -0.02 0.04 -0.37 -0.04 2.40 2.02 1odbA1 GLN 64 HG3 -0.00 0.00 -0.16 -0.04 2.39 2.19 1odbA1 GLN 64 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.90 1odbA1 GLN 64 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 1odbA1 ASP 65 H -0.00 -0.00 -0.29 -0.55 8.40 7.56 1odbA1 ASP 65 HA 0.04 0.26 0.82 -0.75 4.63 4.99 1odbA1 ASP 65 HB2 0.04 0.03 0.12 -0.04 2.71 2.86 1odbA1 ASP 65 HB3 0.02 0.10 -0.03 -0.04 2.70 2.75 1odbA1 GLU 66 H 0.04 0.06 -0.27 -0.55 8.60 7.89 1odbA1 GLU 66 HA 0.28 0.02 0.19 -0.75 4.29 4.03 1odbA1 GLU 66 HB2 0.10 0.19 -0.09 -0.04 2.09 2.24 1odbA1 GLU 66 HB3 0.16 -0.08 0.18 -0.04 1.99 2.21 1odbA1 GLU 66 HG2 0.18 -0.01 -0.03 -0.04 2.34 2.44 1odbA1 GLU 66 HG3 0.09 0.05 -0.25 -0.04 2.34 2.20 1odbA1 GLN 67 H 0.06 0.11 -0.25 -0.55 8.47 7.84 1odbA1 GLN 67 HA 0.19 0.24 0.64 -0.75 4.36 4.68 1odbA1 GLN 67 HB2 0.09 -0.08 -0.16 -0.04 2.15 1.97 1odbA1 GLN 67 HB3 0.12 -0.03 -0.24 -0.04 2.02 1.84 1odbA1 GLN 67 HG2 0.11 0.15 -0.43 -0.04 2.40 2.18 1odbA1 GLN 67 HG3 0.16 -0.03 -0.15 -0.04 2.39 2.33 1odbA1 GLN 67 HE21 -0.01 -0.09 -0.01 -0.04 6.97 6.82 1odbA1 GLN 67 HE22 0.03 0.06 -0.08 -0.04 7.69 7.66 1odbA1 VAL 68 H 0.16 0.83 0.20 -0.55 8.24 8.88 1odbA1 VAL 68 HA -0.00 0.09 0.90 -0.75 4.13 4.36 1odbA1 VAL 68 HB 0.16 0.02 0.18 -0.04 2.12 2.43 1odbA1 VAL 68 HG13 0.17 0.02 -0.18 -0.04 0.97 0.95 1odbA1 VAL 68 HG23 -0.15 0.00 -0.16 -0.04 0.95 0.59 1odbA1 ASP 69 H 0.07 0.11 0.05 -0.55 8.40 8.08 1odbA1 ASP 69 HA 0.26 0.31 0.76 -0.75 4.63 5.21 1odbA1 ASP 69 HB2 0.11 0.01 0.21 -0.04 2.71 3.01 1odbA1 ASP 69 HB3 0.10 0.07 0.03 -0.04 2.70 2.85 1odbA1 PHE 70 H 0.12 0.21 0.21 -0.55 8.34 8.32 1odbA1 PHE 70 HA -0.81 0.16 0.21 -0.75 4.62 3.44 1odbA1 PHE 70 HB2 -0.60 0.13 0.14 -0.04 3.15 2.78 1odbA1 PHE 70 HB3 -0.20 -0.04 0.16 -0.04 3.06 2.95 1odbA1 PHE 70 HD2 -0.87 0.01 -0.06 -0.04 7.28 6.32 1odbA1 PHE 70 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.35 1odbA1 PHE 70 HZ 0.05 0.02 -0.02 -0.04 7.32 7.33 1odbA1 GLN 71 H 0.04 0.07 -0.00 -0.55 8.47 8.03 1odbA1 GLN 71 HA -0.11 0.12 0.45 -0.75 4.36 4.07 1odbA1 GLN 71 HB2 0.03 -0.05 0.14 -0.04 2.15 2.23 1odbA1 GLN 71 HB3 -0.01 0.05 -0.04 -0.04 2.02 1.98 1odbA1 GLN 71 HG2 0.02 0.04 0.03 -0.04 2.40 2.44 1odbA1 GLN 71 HG3 -0.01 0.04 0.04 -0.04 2.39 2.42 1odbA1 GLN 71 HE21 0.08 0.03 0.00 -0.04 6.97 7.04 1odbA1 GLN 71 HE22 0.01 0.02 0.02 -0.04 7.69 7.71 1odbA1 GLU 72 H -0.01 -0.01 -0.26 -0.55 8.60 7.77 1odbA1 GLU 72 HA -0.05 0.12 0.59 -0.75 4.29 4.20 1odbA1 GLU 72 HB2 0.02 -0.08 0.12 -0.04 2.09 2.12 1odbA1 GLU 72 HB3 -0.03 0.29 0.14 -0.04 1.99 2.34 1odbA1 GLU 72 HG2 -0.04 0.11 0.22 -0.04 2.34 2.59 1odbA1 GLU 72 HG3 -0.01 -0.12 0.09 -0.04 2.34 2.26 1odbA1 PHE 73 H 0.04 0.48 -0.26 -0.55 8.34 8.05 1odbA1 PHE 73 HA -0.05 -0.00 0.45 -0.75 4.62 4.26 1odbA1 PHE 73 HB2 0.15 0.04 0.04 -0.04 3.15 3.33 1odbA1 PHE 73 HB3 -0.50 0.17 0.18 -0.04 3.06 2.87 1odbA1 PHE 73 HD2 -0.27 0.01 -0.03 -0.04 7.28 6.96 1odbA1 PHE 73 HE2 0.08 0.04 -0.07 -0.04 7.38 7.39 1odbA1 PHE 73 HZ 0.11 0.04 -0.05 -0.04 7.32 7.38 1odbA1 ILE 74 H -0.32 0.39 -0.24 -0.55 8.25 7.53 1odbA1 ILE 74 HA -0.45 -0.00 0.50 -0.75 4.18 3.47 1odbA1 ILE 74 HB -0.20 0.25 0.16 -0.04 1.89 2.06 1odbA1 ILE 74 HG12 -0.31 -0.03 0.04 -0.04 1.49 1.15 1odbA1 ILE 74 HG13 -0.70 0.16 0.09 -0.04 1.21 0.72 1odbA1 ILE 74 HG23 -0.13 -0.02 -0.07 -0.04 0.93 0.67 1odbA1 ILE 74 HD13 -0.07 -0.02 0.02 -0.04 0.88 0.76 1odbA1 SER 75 H -0.16 0.38 -0.30 -0.55 8.46 7.83 1odbA1 SER 75 HA -0.12 0.02 0.59 -0.75 4.49 4.23 1odbA1 SER 75 HB2 -0.09 0.18 0.13 -0.04 3.95 4.13 1odbA1 SER 75 HB3 -0.08 -0.03 0.05 -0.04 3.93 3.83 1odbA1 LEU 76 H -0.22 0.31 -0.16 -0.55 8.37 7.76 1odbA1 LEU 76 HA -0.12 0.05 0.66 -0.75 4.35 4.19 1odbA1 LEU 76 HB2 -0.07 -0.02 0.11 -0.04 1.64 1.62 1odbA1 LEU 76 HB3 -0.42 0.20 0.16 -0.04 1.64 1.54 1odbA1 LEU 76 HG -0.14 -0.01 -0.25 -0.04 1.64 1.20 1odbA1 LEU 76 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 1odbA1 LEU 76 HD23 0.13 -0.00 -0.06 -0.04 0.89 0.92 1odbA1 VAL 77 H -0.50 0.43 -0.05 -0.55 8.24 7.57 1odbA1 VAL 77 HA -0.21 0.05 0.48 -0.75 4.13 3.69 1odbA1 VAL 77 HB -0.19 -0.01 0.09 -0.04 2.12 1.97 1odbA1 VAL 77 HG13 -0.69 0.02 0.03 -0.04 0.97 0.29 1odbA1 VAL 77 HG23 -0.13 0.01 -0.05 -0.04 0.95 0.74 1odbA1 ALA 78 H -0.17 0.50 -0.22 -0.55 8.40 7.97 1odbA1 ALA 78 HA -0.07 -0.01 0.39 -0.75 4.34 3.90 1odbA1 ALA 78 HB3 -0.08 0.04 0.12 -0.04 1.41 1.45 1odbA1 ILE 79 H -0.09 0.46 -0.18 -0.55 8.25 7.89 1odbA1 ILE 79 HA -0.04 0.00 0.41 -0.75 4.18 3.80 1odbA1 ILE 79 HB -0.07 0.11 0.22 -0.04 1.89 2.11 1odbA1 ILE 79 HG12 -0.04 -0.05 0.05 -0.04 1.49 1.40 1odbA1 ILE 79 HG13 -0.06 0.14 0.13 -0.04 1.21 1.38 1odbA1 ILE 79 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.76 1odbA1 ILE 79 HD13 -0.05 -0.02 -0.02 -0.04 0.88 0.75 1odbA1 ALA 80 H -0.08 0.63 -0.14 -0.55 8.40 8.27 1odbA1 ALA 80 HA -0.03 0.02 0.33 -0.75 4.34 3.91 1odbA1 ALA 80 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 1odbA1 LEU 81 H -0.04 0.64 -0.13 -0.55 8.37 8.29 1odbA1 LEU 81 HA 0.00 0.00 0.44 -0.75 4.35 4.04 1odbA1 LEU 81 HB2 -0.04 0.15 0.19 -0.04 1.64 1.91 1odbA1 LEU 81 HB3 -0.02 -0.05 -0.04 -0.04 1.64 1.49 1odbA1 LEU 81 HG -0.04 0.04 0.03 -0.04 1.64 1.62 1odbA1 LEU 81 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.75 1odbA1 LEU 81 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 1odbA1 LYS 82 H 0.00 0.60 -0.04 -0.55 8.42 8.43 1odbA1 LYS 82 HA 0.10 -0.01 0.54 -0.75 4.32 4.20 1odbA1 LYS 82 HB2 0.01 0.01 0.15 -0.04 1.87 2.00 1odbA1 LYS 82 HB3 0.00 0.17 0.18 -0.04 1.79 2.11 1odbA1 LYS 82 HG2 0.02 -0.00 -0.15 -0.04 1.46 1.29 1odbA1 LYS 82 HG3 0.07 -0.05 0.07 -0.04 1.46 1.51 1odbA1 LYS 82 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1odbA1 LYS 82 HD3 -0.02 0.02 0.00 -0.04 1.68 1.65 1odbA1 LYS 82 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.89 1odbA1 LYS 82 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1odbA1 ALA 83 H 0.02 0.44 -0.29 -0.55 8.40 8.03 1odbA1 ALA 83 HA 0.07 0.00 0.49 -0.75 4.34 4.14 1odbA1 ALA 83 HB3 0.01 0.05 0.13 -0.04 1.41 1.56 1odbA1 ALA 84 H 0.06 0.54 0.02 -0.55 8.40 8.47 1odbA1 ALA 84 HA 0.09 0.04 0.49 -0.75 4.34 4.21 1odbA1 ALA 84 HB3 0.04 0.01 0.12 -0.04 1.41 1.53 1odbA1 HIS 85 H 0.18 0.60 -0.17 -0.55 8.41 8.47 1odbA1 HIS 85 HA 0.00 0.00 0.44 -0.75 4.63 4.33 1odbA1 HIS 85 HB2 0.04 0.03 0.12 -0.04 3.26 3.41 1odbA1 HIS 85 HB3 0.08 0.08 0.19 -0.04 3.20 3.51 1odbA1 HIS 85 HD2 0.01 -0.01 0.04 -0.04 6.97 6.96 1odbA1 HIS 85 HE1 0.10 -0.02 -0.03 -0.04 7.75 7.76 1odbA1 TYR 86 H 0.23 0.60 -0.07 -0.55 8.29 8.50 1odbA1 TYR 86 HA -0.05 -0.01 0.45 -0.75 4.56 4.19 1odbA1 TYR 86 HB2 0.03 0.04 0.17 -0.04 3.06 3.26 1odbA1 TYR 86 HB3 0.04 0.16 0.20 -0.04 2.98 3.33 1odbA1 TYR 86 HD2 0.02 0.03 -0.05 -0.04 7.15 7.11 1odbA1 TYR 86 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1odbA1 HIS 87 H 0.21 0.50 -0.24 -0.55 8.41 8.33 1odbA1 HIS 87 HA -0.02 -0.05 0.33 -0.75 4.63 4.13 1odbA1 HIS 87 HB2 0.06 0.06 0.14 -0.04 3.26 3.48 1odbA1 HIS 87 HB3 0.01 0.10 0.15 -0.04 3.20 3.41 1odbA1 HIS 87 HD2 0.02 -0.03 0.05 -0.04 6.97 6.97 1odbA1 HIS 87 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.64 1odbA1 THR 88 H -0.10 0.40 -0.29 -0.55 8.28 7.74 1odbA1 THR 88 HA -0.25 0.04 0.51 -0.75 4.39 3.94 1odbA1 THR 88 HB -0.21 -0.07 0.10 -0.04 4.32 4.09 1odbA1 THR 88 HG23 -0.04 0.09 0.09 -0.04 1.22 1.32 1odbA1 HIS 89 H -0.28 0.33 -0.16 -0.55 8.41 7.75 1odbA1 HIS 89 HA -0.16 0.15 0.90 -0.75 4.63 4.77 1odbA1 HIS 89 HB2 -0.30 0.06 0.09 -0.04 3.26 3.08 1odbA1 HIS 89 HB3 -0.19 -0.06 0.10 -0.04 3.20 3.01 1odbA1 HIS 89 HD2 -0.70 0.04 -0.04 -0.04 6.97 6.23 1odbA1 HIS 89 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.63 1odbA1 LYS 90 H -0.27 0.23 -0.32 -0.55 8.42 7.50 1odbA1 LYS 90 HA -0.18 0.16 0.72 -0.75 4.32 4.27