============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 10 0.900 5.955 28.784 33.602 -99.200 -91.000 TRP 14 1.040 8.388 29.393 22.412 -99.200 -91.000 TRP6 14 1.020 6.666 30.983 22.576 -99.200 -91.000 PHE 25 1.000 22.431 18.175 26.622 -99.200 -91.000 HIS 32 0.900 3.501 16.905 16.464 -99.200 -91.000 TRP 35 1.040 7.412 14.863 15.751 -99.200 -91.000 TRP6 35 1.020 9.249 13.685 14.857 -99.200 -91.000 HIS 41 0.900 25.416 22.876 18.923 -99.200 -91.000 PHE 43 1.000 22.747 11.817 17.950 -99.200 -91.000 TYR 47 0.840 18.099 13.944 22.572 -99.200 -91.000 HIS 54 0.900 10.689 32.191 34.995 -99.200 -91.000 HIS 75 0.900 19.554 19.087 6.732 -99.200 -91.000 TYR 78 0.840 25.958 18.966 12.826 -99.200 -91.000 TRP 123 1.040 16.595 27.972 31.850 -99.200 -91.000 TRP6 123 1.020 15.209 26.616 30.501 -99.200 -91.000 TYR 152 0.840 29.953 34.910 12.342 -99.200 -91.000 TYR 156 0.840 25.936 33.618 5.199 -99.200 -91.000 HIS 157 0.900 25.103 26.332 3.895 -99.200 -91.000 PHE 161 1.000 18.380 34.200 11.632 -99.200 -91.000 TYR 186 0.840 4.516 33.364 12.112 -99.200 -91.000 PHE 193 1.000 28.474 29.709 13.819 -99.200 -91.000 TYR 207 0.840 20.671 33.694 16.926 -99.200 -91.000 PHE 213 1.000 17.659 23.844 7.159 -99.200 -91.000 TRP 216 1.040 14.890 17.374 6.777 -99.200 -91.000 TRP6 216 1.020 15.311 17.694 9.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdhA1 ILE 16 HA 0.03 -0.08 0.14 -0.75 4.18 3.51 2bdhA1 ILE 16 HB -0.01 -0.03 -0.11 -0.04 1.89 1.71 2bdhA1 ILE 16 HG12 -0.02 -0.06 -0.21 -0.04 1.49 1.16 2bdhA1 ILE 16 HG13 -0.06 -0.01 -0.13 -0.04 1.21 0.98 2bdhA1 ILE 16 HG23 0.00 -0.03 -0.37 -0.04 0.93 0.49 2bdhA1 ILE 16 HD13 0.01 -0.01 -0.25 -0.04 0.88 0.59 2bdhA1 ILE 17 H 0.03 0.58 0.09 -0.55 8.25 8.39 2bdhA1 ILE 17 HA 0.02 0.05 0.66 -0.75 4.18 4.15 2bdhA1 ILE 17 HB 0.02 -0.05 0.05 -0.04 1.89 1.87 2bdhA1 ILE 17 HG12 0.03 0.03 -0.40 -0.04 1.49 1.11 2bdhA1 ILE 17 HG13 0.03 -0.08 -0.33 -0.04 1.21 0.78 2bdhA1 ILE 17 HG23 0.02 0.03 -0.08 -0.04 0.93 0.86 2bdhA1 ILE 17 HD13 0.03 0.04 -0.58 -0.04 0.88 0.33 2bdhA1 ASN 18 H 0.02 0.00 0.21 -0.55 8.53 8.21 2bdhA1 ASN 18 HA 0.01 -0.02 0.37 -0.75 4.76 4.37 2bdhA1 ASN 18 HB2 0.02 0.20 0.01 -0.04 2.88 3.07 2bdhA1 ASN 18 HB3 0.01 -0.04 0.24 -0.04 2.79 2.96 2bdhA1 ASN 18 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.98 2bdhA1 ASN 18 HD22 0.01 -0.03 0.04 -0.04 7.74 7.72 2bdhA1 GLY 19 H 0.01 0.01 -0.29 -0.55 8.43 7.62 2bdhA1 GLY 19 HA2 0.01 0.15 0.80 -0.51 4.01 4.46 2bdhA1 GLY 19 HA3 0.00 -0.03 0.14 -0.51 4.01 3.61 2bdhA1 GLU 20 H -0.00 0.29 0.37 -0.55 8.60 8.70 2bdhA1 GLU 20 HA 0.01 0.11 0.63 -0.75 4.29 4.28 2bdhA1 GLU 20 HB2 0.01 0.02 -0.07 -0.04 2.09 2.00 2bdhA1 GLU 20 HB3 0.01 -0.06 0.12 -0.04 1.99 2.02 2bdhA1 GLU 20 HG2 0.01 0.01 0.09 -0.04 2.34 2.40 2bdhA1 GLU 20 HG3 0.01 0.09 -0.42 -0.04 2.34 1.98 2bdhA1 ASP 21 H 0.02 0.13 0.14 -0.55 8.40 8.14 2bdhA1 ASP 21 HA 0.01 0.25 0.68 -0.75 4.63 4.82 2bdhA1 ASP 21 HB2 0.05 -0.05 0.16 -0.04 2.71 2.83 2bdhA1 ASP 21 HB3 0.11 0.09 0.03 -0.04 2.70 2.90 2bdhA1 CYS 22 H 0.01 0.57 0.20 -0.55 8.50 8.74 2bdhA1 CYS 22 HA 0.00 -0.02 0.27 -0.75 4.58 4.08 2bdhA1 CYS 22 HB2 0.05 -0.00 -0.08 -0.04 2.97 2.90 2bdhA1 CYS 22 HB3 -0.02 -0.05 -0.06 -0.04 2.97 2.79 2bdhA1 SER 23 H -0.02 0.05 0.09 -0.55 8.46 8.04 2bdhA1 SER 23 HA -0.08 0.14 0.46 -0.75 4.49 4.25 2bdhA1 SER 23 HB2 -0.04 -0.08 0.10 -0.04 3.95 3.89 2bdhA1 SER 23 HB3 -0.06 0.09 -0.07 -0.04 3.93 3.84 2bdhA1 PRO 24 HA -1.09 -0.06 0.35 -0.51 4.44 3.13 2bdhA1 PRO 24 HB2 -0.22 0.02 0.12 -0.04 2.28 2.15 2bdhA1 PRO 24 HB3 -0.45 0.02 0.07 -0.04 2.02 1.62 2bdhA1 PRO 24 HG2 -0.22 0.02 0.08 -0.04 2.03 1.87 2bdhA1 PRO 24 HG3 -0.57 0.04 0.10 -0.04 2.03 1.56 2bdhA1 PRO 24 HD2 -0.16 0.06 0.16 -0.04 3.68 3.69 2bdhA1 PRO 24 HD3 -0.21 0.22 0.23 -0.04 3.65 3.85 2bdhA1 HIS 25 H -0.23 0.05 0.12 -0.55 8.41 7.80 2bdhA1 HIS 25 HA -0.08 -0.03 0.22 -0.75 4.63 3.98 2bdhA1 HIS 25 HB2 -0.08 0.25 0.05 -0.04 3.26 3.44 2bdhA1 HIS 25 HB3 -0.08 0.02 0.19 -0.04 3.20 3.28 2bdhA1 HIS 25 HD2 -0.04 0.03 -0.14 -0.04 6.97 6.77 2bdhA1 HIS 25 HE1 0.08 -0.05 -0.18 -0.04 7.75 7.55 2bdhA1 SER 26 H -0.08 0.34 -0.03 -0.55 8.46 8.13 2bdhA1 SER 26 HA -0.08 0.13 0.49 -0.75 4.49 4.28 2bdhA1 SER 26 HB2 -0.03 -0.05 0.05 -0.04 3.95 3.87 2bdhA1 SER 26 HB3 -0.05 -0.01 0.02 -0.04 3.93 3.85 2bdhA1 GLN 27 H -0.27 0.04 -0.26 -0.55 8.47 7.43 2bdhA1 GLN 27 HA -1.50 0.23 0.79 -0.75 4.36 3.12 2bdhA1 GLN 27 HB2 -0.45 -0.01 0.24 -0.04 2.15 1.89 2bdhA1 GLN 27 HB3 -0.45 0.02 0.11 -0.04 2.02 1.65 2bdhA1 GLN 27 HG2 -0.17 -0.08 -0.11 -0.04 2.40 2.00 2bdhA1 GLN 27 HG3 -0.12 0.04 -0.04 -0.04 2.39 2.22 2bdhA1 GLN 27 HE21 0.04 0.03 -0.16 -0.04 6.97 6.84 2bdhA1 GLN 27 HE22 -0.05 -0.11 -0.22 -0.04 7.69 7.27 2bdhA1 PRO 28 HA -0.25 0.16 0.36 -0.51 4.44 4.19 2bdhA1 PRO 28 HB2 -0.08 -0.19 -0.18 -0.04 2.28 1.79 2bdhA1 PRO 28 HB3 -0.16 0.16 -0.12 -0.04 2.02 1.85 2bdhA1 PRO 28 HG2 -0.16 0.04 -0.15 -0.04 2.03 1.72 2bdhA1 PRO 28 HG3 -0.09 0.09 -0.09 -0.04 2.03 1.89 2bdhA1 PRO 28 HD2 -1.43 0.16 -0.08 -0.04 3.68 2.29 2bdhA1 PRO 28 HD3 -0.41 0.30 -0.41 -0.04 3.65 3.09 2bdhA1 TRP 29 H -1.55 -0.00 -0.63 -0.55 7.97 5.24 2bdhA1 TRP 29 HA 0.03 0.24 0.89 -0.75 4.62 5.03 2bdhA1 TRP 29 HB2 0.03 -0.13 0.14 -0.04 3.23 3.23 2bdhA1 TRP 29 HB3 0.02 0.22 0.05 -0.04 3.23 3.48 2bdhA1 TRP 29 HD1 0.01 0.01 -0.16 -0.04 7.22 7.05 2bdhA1 TRP 29 HE1 -0.01 0.00 -0.04 -0.04 10.20 10.11 2bdhA1 TRP 29 HE3 -0.00 0.12 -0.23 -0.04 7.59 7.44 2bdhA1 TRP 29 HZ2 -0.01 -0.03 -0.01 -0.04 7.44 7.34 2bdhA1 TRP 29 HZ3 -0.02 0.03 -0.05 -0.04 7.13 7.04 2bdhA1 TRP 29 HH2 -0.02 0.03 0.03 -0.04 7.19 7.19 2bdhA1 GLN 30 H -0.49 0.28 0.06 -0.55 8.47 7.78 2bdhA1 GLN 30 HA 0.10 0.11 0.54 -0.75 4.36 4.35 2bdhA1 GLN 30 HB2 -0.26 -0.07 0.23 -0.04 2.15 2.01 2bdhA1 GLN 30 HB3 -0.15 0.05 0.19 -0.04 2.02 2.06 2bdhA1 GLN 30 HG2 -0.58 -0.06 -0.01 -0.04 2.40 1.71 2bdhA1 GLN 30 HG3 -0.08 0.06 -0.15 -0.04 2.39 2.18 2bdhA1 GLN 30 HE21 0.00 -0.03 0.24 -0.04 6.97 7.14 2bdhA1 GLN 30 HE22 0.06 -0.04 0.39 -0.04 7.69 8.06 2bdhA1 ALA 31 H 0.14 0.41 0.41 -0.55 8.40 8.81 2bdhA1 ALA 31 HA 0.17 0.30 0.82 -0.75 4.34 4.87 2bdhA1 ALA 31 HB3 0.09 -0.04 -0.19 -0.04 1.41 1.23 2bdhA1 ALA 32 H 0.09 0.30 0.23 -0.55 8.40 8.48 2bdhA1 ALA 32 HA 0.17 0.23 1.11 -0.75 4.34 5.09 2bdhA1 ALA 32 HB3 -0.20 0.00 0.01 -0.04 1.41 1.18 2bdhA1 LEU 33 H -0.17 0.90 0.29 -0.55 8.37 8.85 2bdhA1 LEU 33 HA -0.06 0.19 0.85 -0.75 4.35 4.58 2bdhA1 LEU 33 HB2 -0.57 -0.01 -0.00 -0.04 1.64 1.02 2bdhA1 LEU 33 HB3 -0.89 0.00 -0.09 -0.04 1.64 0.63 2bdhA1 LEU 33 HG 0.12 -0.03 -0.18 -0.04 1.64 1.51 2bdhA1 LEU 33 HD13 -0.07 0.03 -0.60 -0.04 0.93 0.25 2bdhA1 LEU 33 HD23 -0.01 0.03 -0.19 -0.04 0.89 0.68 2bdhA1 VAL 34 H 0.07 0.46 0.25 -0.55 8.24 8.47 2bdhA1 VAL 34 HA 0.20 -0.01 1.16 -0.75 4.13 4.72 2bdhA1 VAL 34 HB 0.03 0.17 -0.07 -0.04 2.12 2.21 2bdhA1 VAL 34 HG13 -0.08 -0.05 -0.19 -0.04 0.97 0.62 2bdhA1 VAL 34 HG23 0.01 0.07 0.07 -0.04 0.95 1.07 2bdhA1 MET 35 H 0.25 0.10 -0.05 -0.55 8.47 8.23 2bdhA1 MET 35 HA -0.00 0.18 0.62 -0.75 4.52 4.56 2bdhA1 MET 35 HB2 -0.03 -0.03 0.07 -0.04 2.15 2.12 2bdhA1 MET 35 HB3 -0.10 -0.27 0.22 -0.04 2.03 1.84 2bdhA1 MET 35 HG2 -0.60 0.07 -0.09 -0.04 2.63 1.98 2bdhA1 MET 35 HG3 -0.71 0.00 -0.03 -0.04 2.56 1.78 2bdhA1 MET 35 HE3 -0.39 0.01 -0.01 -0.04 2.10 1.67 2bdhA1 GLU 36 H -0.04 0.02 0.08 -0.55 8.60 8.12 2bdhA1 GLU 36 HA -0.02 0.16 0.44 -0.75 4.29 4.11 2bdhA1 GLU 36 HB2 -0.02 -0.11 0.24 -0.04 2.09 2.15 2bdhA1 GLU 36 HB3 -0.02 0.05 0.15 -0.04 1.99 2.13 2bdhA1 GLU 36 HG2 -0.03 0.01 0.06 -0.04 2.34 2.33 2bdhA1 GLU 36 HG3 -0.03 0.06 0.04 -0.04 2.34 2.36 2bdhA1 ASN 37 H -0.01 0.02 0.14 -0.55 8.53 8.13 2bdhA1 ASN 37 HA -0.01 0.28 0.80 -0.75 4.76 5.08 2bdhA1 ASN 37 HB2 -0.01 -0.03 0.01 -0.04 2.88 2.81 2bdhA1 ASN 37 HB3 -0.01 0.03 0.12 -0.04 2.79 2.89 2bdhA1 ASN 37 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.96 2bdhA1 ASN 37 HD22 -0.01 0.01 0.00 -0.04 7.74 7.70 2bdhA1 GLU 38 H 0.01 -0.14 -0.08 -0.55 8.60 7.84 2bdhA1 GLU 38 HA -0.00 0.28 0.82 -0.75 4.29 4.63 2bdhA1 GLU 38 HB2 0.05 0.05 0.13 -0.04 2.09 2.28 2bdhA1 GLU 38 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 2bdhA1 GLU 38 HG2 0.01 -0.06 0.03 -0.04 2.34 2.28 2bdhA1 GLU 38 HG3 0.05 -0.13 -0.11 -0.04 2.34 2.11 2bdhA1 LEU 40 H 0.04 0.27 0.16 -0.55 8.37 8.29 2bdhA1 LEU 40 HA 0.05 0.18 0.88 -0.75 4.35 4.70 2bdhA1 LEU 40 HB2 -0.12 0.03 -0.08 -0.04 1.64 1.42 2bdhA1 LEU 40 HB3 -0.03 -0.00 0.12 -0.04 1.64 1.68 2bdhA1 LEU 40 HG -0.25 -0.03 -0.07 -0.04 1.64 1.25 2bdhA1 LEU 40 HD13 0.10 0.00 -0.34 -0.04 0.93 0.65 2bdhA1 LEU 40 HD23 -0.13 0.04 0.02 -0.04 0.89 0.78 2bdhA1 PHE 41 H 0.02 0.48 0.34 -0.55 8.34 8.62 2bdhA1 PHE 41 HA 0.05 0.20 1.14 -0.75 4.62 5.25 2bdhA1 PHE 41 HB2 0.04 -0.01 0.06 -0.04 3.15 3.20 2bdhA1 PHE 41 HB3 0.02 -0.09 -0.06 -0.04 3.06 2.89 2bdhA1 PHE 41 HD2 0.02 -0.11 -0.10 -0.04 7.28 7.05 2bdhA1 PHE 41 HE2 0.03 0.10 -0.42 -0.04 7.38 7.05 2bdhA1 PHE 41 HZ 0.06 0.03 -0.19 -0.04 7.32 7.18 2bdhA1 CYS 42 H -0.78 0.31 0.33 -0.55 8.50 7.81 2bdhA1 CYS 42 HA -0.05 0.19 0.76 -0.75 4.58 4.73 2bdhA1 CYS 42 HB2 -0.58 -0.07 0.00 -0.04 2.97 2.28 2bdhA1 CYS 42 HB3 -0.14 0.17 0.14 -0.04 2.97 3.10 2bdhA1 SER 43 H 0.00 0.62 0.25 -0.55 8.46 8.78 2bdhA1 SER 43 HA 0.13 0.16 1.06 -0.75 4.49 5.09 2bdhA1 SER 43 HB2 0.07 -0.01 -0.01 -0.04 3.95 3.96 2bdhA1 SER 43 HB3 0.09 0.02 0.25 -0.04 3.93 4.25 2bdhA1 GLY 44 H 0.11 0.43 0.31 -0.55 8.43 8.74 2bdhA1 GLY 44 HA2 0.06 0.24 0.71 -0.51 4.01 4.50 2bdhA1 GLY 44 HA3 0.05 -0.07 0.16 -0.51 4.01 3.64 2bdhA1 VAL 45 H 0.10 0.57 0.34 -0.55 8.24 8.70 2bdhA1 VAL 45 HA 0.21 0.27 0.96 -0.75 4.13 4.82 2bdhA1 VAL 45 HB 0.11 -0.09 0.07 -0.04 2.12 2.17 2bdhA1 VAL 45 HG13 0.16 -0.01 -0.14 -0.04 0.97 0.95 2bdhA1 VAL 45 HG23 0.13 0.05 -0.24 -0.04 0.95 0.85 2bdhA1 LEU 46 H 0.23 0.70 0.23 -0.55 8.37 8.98 2bdhA1 LEU 46 HA 0.14 0.13 0.74 -0.75 4.35 4.61 2bdhA1 LEU 46 HB2 0.14 0.11 0.09 -0.04 1.64 1.93 2bdhA1 LEU 46 HB3 0.19 0.00 0.17 -0.04 1.64 1.96 2bdhA1 LEU 46 HG 0.13 -0.06 -0.17 -0.04 1.64 1.51 2bdhA1 LEU 46 HD13 0.09 0.01 -0.11 -0.04 0.93 0.88 2bdhA1 LEU 46 HD23 0.09 -0.03 -0.24 -0.04 0.89 0.67 2bdhA1 VAL 47 H 0.17 0.42 0.40 -0.55 8.24 8.68 2bdhA1 VAL 47 HA 0.09 0.25 0.86 -0.75 4.13 4.58 2bdhA1 VAL 47 HB 0.08 -0.02 0.15 -0.04 2.12 2.28 2bdhA1 VAL 47 HG13 0.09 0.04 -0.10 -0.04 0.97 0.96 2bdhA1 VAL 47 HG23 0.14 0.00 -0.20 -0.04 0.95 0.86 2bdhA1 HIS 48 H 0.22 0.31 0.04 -0.55 8.41 8.44 2bdhA1 HIS 48 HA 0.10 0.14 0.47 -0.75 4.63 4.59 2bdhA1 HIS 48 HB2 0.09 0.26 -0.08 -0.04 3.26 3.49 2bdhA1 HIS 48 HB3 0.37 -0.10 -0.00 -0.04 3.20 3.42 2bdhA1 HIS 48 HD2 0.01 0.05 0.02 -0.04 6.97 7.01 2bdhA1 HIS 48 HE1 0.18 0.04 -0.04 -0.04 7.75 7.89 2bdhA1 PRO 49 HA 0.07 0.10 0.46 -0.51 4.44 4.56 2bdhA1 PRO 49 HB2 0.01 0.01 0.08 -0.04 2.28 2.33 2bdhA1 PRO 49 HB3 0.01 0.19 0.24 -0.04 2.02 2.42 2bdhA1 PRO 49 HG2 -0.15 0.07 0.10 -0.04 2.03 2.01 2bdhA1 PRO 49 HG3 -0.06 0.05 0.10 -0.04 2.03 2.08 2bdhA1 PRO 49 HD2 -1.19 0.13 0.20 -0.04 3.68 2.77 2bdhA1 PRO 49 HD3 -0.28 0.16 0.18 -0.04 3.65 3.67 2bdhA1 GLN 50 H 1.17 -0.00 -0.53 -0.55 8.47 8.56 2bdhA1 GLN 50 HA -0.01 0.26 0.82 -0.75 4.36 4.67 2bdhA1 GLN 50 HB2 0.16 -0.06 -0.15 -0.04 2.15 2.06 2bdhA1 GLN 50 HB3 -0.01 0.03 -0.05 -0.04 2.02 1.94 2bdhA1 GLN 50 HG2 -0.28 0.01 -0.01 -0.04 2.40 2.09 2bdhA1 GLN 50 HG3 -0.37 -0.01 0.16 -0.04 2.39 2.13 2bdhA1 GLN 50 HE21 -0.06 -0.11 -0.24 -0.04 6.97 6.52 2bdhA1 GLN 50 HE22 -0.15 0.38 -0.14 -0.04 7.69 7.73 2bdhA1 TRP 51 H 0.40 0.32 -0.10 -0.55 7.97 8.04 2bdhA1 TRP 51 HA -0.03 0.33 1.11 -0.75 4.62 5.28 2bdhA1 TRP 51 HB2 -0.01 -0.09 -0.05 -0.04 3.23 3.04 2bdhA1 TRP 51 HB3 -0.06 0.04 -0.14 -0.04 3.23 3.03 2bdhA1 TRP 51 HD1 -1.19 -0.19 -0.21 -0.04 7.22 5.60 2bdhA1 TRP 51 HE1 -0.34 0.03 -0.05 -0.04 10.20 9.80 2bdhA1 TRP 51 HE3 -0.09 -0.04 -0.31 -0.04 7.59 7.10 2bdhA1 TRP 51 HZ2 -0.13 0.04 0.03 -0.04 7.44 7.35 2bdhA1 TRP 51 HZ3 -0.10 -0.01 -0.19 -0.04 7.13 6.80 2bdhA1 TRP 51 HH2 -0.10 0.01 -0.06 -0.04 7.19 7.00 2bdhA1 VAL 52 H 0.11 0.89 0.34 -0.55 8.24 9.02 2bdhA1 VAL 52 HA 0.12 0.18 0.99 -0.75 4.13 4.67 2bdhA1 VAL 52 HB -0.04 0.01 -0.00 -0.04 2.12 2.05 2bdhA1 VAL 52 HG13 0.02 -0.01 -0.31 -0.04 0.97 0.62 2bdhA1 VAL 52 HG23 0.03 -0.01 -0.28 -0.04 0.95 0.65 2bdhA1 LEU 53 H 0.11 0.78 0.42 -0.55 8.37 9.14 2bdhA1 LEU 53 HA 0.12 0.23 1.04 -0.75 4.35 4.99 2bdhA1 LEU 53 HB2 0.12 -0.04 0.04 -0.04 1.64 1.72 2bdhA1 LEU 53 HB3 0.11 -0.01 0.16 -0.04 1.64 1.86 2bdhA1 LEU 53 HG 0.11 0.01 -0.13 -0.04 1.64 1.59 2bdhA1 LEU 53 HD13 0.15 0.04 0.02 -0.04 0.93 1.10 2bdhA1 LEU 53 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.87 2bdhA1 SER 54 H 0.08 0.69 0.38 -0.55 8.46 9.06 2bdhA1 SER 54 HA 0.05 0.22 0.65 -0.75 4.49 4.65 2bdhA1 SER 54 HB2 -0.00 0.03 -0.15 -0.04 3.95 3.79 2bdhA1 SER 54 HB3 -0.00 -0.01 -0.18 -0.04 3.93 3.69 2bdhA1 ALA 55 H -0.01 0.24 0.13 -0.55 8.40 8.21 2bdhA1 ALA 55 HA 0.03 0.20 0.63 -0.75 4.34 4.45 2bdhA1 ALA 55 HB3 0.04 0.02 0.05 -0.04 1.41 1.49 2bdhA1 ALA 56 H -0.07 0.15 -0.27 -0.55 8.40 7.66 2bdhA1 ALA 56 HA -0.13 0.08 0.14 -0.75 4.34 3.68 2bdhA1 ALA 56 HB3 -0.74 0.07 0.08 -0.04 1.41 0.78 2bdhA1 HIS 57 H 0.12 0.10 -0.29 -0.55 8.41 7.79 2bdhA1 HIS 57 HA 0.02 0.09 0.33 -0.75 4.63 4.32 2bdhA1 HIS 57 HB2 0.14 0.03 0.14 -0.04 3.26 3.52 2bdhA1 HIS 57 HB3 0.19 -0.02 0.07 -0.04 3.20 3.39 2bdhA1 HIS 57 HD2 0.11 -0.00 -0.05 -0.04 6.97 6.99 2bdhA1 HIS 57 HE1 0.08 0.07 0.09 -0.04 7.75 7.94 2bdhA1 CYS 58 H -0.09 0.36 -1.04 -0.55 8.50 7.19 2bdhA1 CYS 58 HA 0.14 0.15 0.73 -0.75 4.58 4.85 2bdhA1 CYS 58 HB2 -0.01 0.21 -0.03 -0.04 2.97 3.10 2bdhA1 CYS 58 HB3 0.16 -0.06 0.03 -0.04 2.97 3.05 2bdhA1 PHE 59 H 0.22 0.39 -0.16 -0.55 8.34 8.24 2bdhA1 PHE 59 HA 0.23 -0.03 0.24 -0.75 4.62 4.31 2bdhA1 PHE 59 HB2 0.01 0.08 0.08 -0.04 3.15 3.28 2bdhA1 PHE 59 HB3 0.03 -0.04 -0.02 -0.04 3.06 3.00 2bdhA1 PHE 59 HD2 0.09 -0.03 -0.14 -0.04 7.28 7.17 2bdhA1 PHE 59 HE2 0.07 0.03 -0.07 -0.04 7.38 7.37 2bdhA1 PHE 59 HZ 0.04 -0.00 -0.06 -0.04 7.32 7.26 2bdhA1 GLN 60 H -0.57 0.27 0.07 -0.55 8.47 7.69 2bdhA1 GLN 60 HA -0.61 0.05 0.58 -0.75 4.36 3.63 2bdhA1 GLN 60 HB2 -1.34 -0.02 -0.16 -0.04 2.15 0.59 2bdhA1 GLN 60 HB3 -0.67 0.05 -0.00 -0.04 2.02 1.36 2bdhA1 GLN 60 HG2 -0.07 0.23 -0.52 -0.04 2.40 1.99 2bdhA1 GLN 60 HG3 -0.27 -0.06 -0.11 -0.04 2.39 1.91 2bdhA1 GLN 60 HE21 -0.26 -0.05 0.06 -0.04 6.97 6.67 2bdhA1 GLN 60 HE22 -0.36 -0.06 0.11 -0.04 7.69 7.35 2bdhA1 ASN 61 H -0.47 0.14 0.12 -0.55 8.53 7.77 2bdhA1 ASN 61 HA -0.31 0.08 0.43 -0.75 4.76 4.21 2bdhA1 ASN 61 HB2 -0.19 -0.00 0.09 -0.04 2.88 2.74 2bdhA1 ASN 61 HB3 -0.11 0.01 0.11 -0.04 2.79 2.76 2bdhA1 ASN 61 HD21 -0.09 0.01 0.03 -0.04 7.03 6.93 2bdhA1 ASN 61 HD22 -0.14 0.01 0.06 -0.04 7.74 7.62 2bdhA1 SER 62 H -0.45 0.13 -0.22 -0.55 8.46 7.38 2bdhA1 SER 62 HA -0.11 0.16 0.83 -0.75 4.49 4.61 2bdhA1 SER 62 HB2 -0.07 0.09 0.08 -0.04 3.95 4.00 2bdhA1 SER 62 HB3 -0.09 0.03 -0.04 -0.04 3.93 3.79 2bdhA1 TYR 63 H 0.12 0.67 0.27 -0.55 8.29 8.80 2bdhA1 TYR 63 HA 0.03 0.27 1.00 -0.75 4.56 5.11 2bdhA1 TYR 63 HB2 -0.01 -0.06 -0.16 -0.04 3.06 2.79 2bdhA1 TYR 63 HB3 0.02 -0.08 -0.06 -0.04 2.98 2.82 2bdhA1 TYR 63 HD2 0.04 -0.03 -0.31 -0.04 7.15 6.81 2bdhA1 TYR 63 HE2 0.05 0.16 -0.25 -0.04 6.85 6.77 2bdhA1 THR 64 H 0.19 0.16 0.03 -0.55 8.28 8.11 2bdhA1 THR 64 HA 0.05 0.17 0.80 -0.75 4.39 4.65 2bdhA1 THR 64 HB 0.05 -0.02 0.28 -0.04 4.32 4.58 2bdhA1 THR 64 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 2bdhA1 ILE 65 H 0.03 0.27 0.03 -0.55 8.25 8.03 2bdhA1 ILE 65 HA 0.01 0.40 0.94 -0.75 4.18 4.77 2bdhA1 ILE 65 HB 0.00 -0.03 -0.05 -0.04 1.89 1.77 2bdhA1 ILE 65 HG12 -0.02 0.04 -0.24 -0.04 1.49 1.22 2bdhA1 ILE 65 HG13 0.03 -0.12 -0.23 -0.04 1.21 0.85 2bdhA1 ILE 65 HG23 0.02 -0.01 -0.29 -0.04 0.93 0.61 2bdhA1 ILE 65 HD13 -0.09 -0.01 -0.27 -0.04 0.88 0.48 2bdhA1 GLY 66 H -0.01 0.48 0.33 -0.55 8.43 8.67 2bdhA1 GLY 66 HA2 -0.01 0.15 0.84 -0.51 4.01 4.48 2bdhA1 GLY 66 HA3 -0.05 -0.00 0.28 -0.51 4.01 3.73 2bdhA1 LEU 67 H 0.01 0.43 0.18 -0.55 8.37 8.44 2bdhA1 LEU 67 HA 0.07 0.27 0.95 -0.75 4.35 4.90 2bdhA1 LEU 67 HB2 0.02 -0.08 0.11 -0.04 1.64 1.65 2bdhA1 LEU 67 HB3 0.03 0.01 0.09 -0.04 1.64 1.73 2bdhA1 LEU 67 HG 0.02 0.04 -0.22 -0.04 1.64 1.44 2bdhA1 LEU 67 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 2bdhA1 LEU 67 HD23 0.06 0.03 -0.18 -0.04 0.89 0.77 2bdhA1 GLY 69 H 0.03 0.27 0.18 -0.55 8.43 8.38 2bdhA1 GLY 69 HA2 -0.05 0.31 0.42 -0.51 4.01 4.19 2bdhA1 GLY 69 HA3 -0.06 0.01 0.38 -0.51 4.01 3.83 2bdhA1 LEU 70 H 0.20 0.17 -0.24 -0.55 8.37 7.95 2bdhA1 LEU 70 HA 0.26 0.17 0.93 -0.75 4.35 4.96 2bdhA1 LEU 70 HB2 0.13 -0.02 -0.21 -0.04 1.64 1.50 2bdhA1 LEU 70 HB3 0.05 0.24 -0.22 -0.04 1.64 1.66 2bdhA1 LEU 70 HG 0.04 0.24 -0.61 -0.04 1.64 1.27 2bdhA1 LEU 70 HD13 -0.09 -0.02 -0.27 -0.04 0.93 0.52 2bdhA1 LEU 70 HD23 0.02 0.00 -0.24 -0.04 0.89 0.63 2bdhA1 HIS 71 H 0.29 0.18 0.11 -0.55 8.41 8.45 2bdhA1 HIS 71 HA 0.08 0.08 0.66 -0.75 4.63 4.69 2bdhA1 HIS 71 HB2 -0.65 -0.04 0.08 -0.04 3.26 2.61 2bdhA1 HIS 71 HB3 -0.17 0.04 0.09 -0.04 3.20 3.13 2bdhA1 HIS 71 HD2 -0.05 0.01 -0.09 -0.04 6.97 6.80 2bdhA1 HIS 71 HE1 -0.07 0.32 -0.11 -0.04 7.75 7.85 2bdhA1 SER 72 H 0.12 0.12 0.09 -0.55 8.46 8.25 2bdhA1 SER 72 HA 0.02 0.36 0.92 -0.75 4.49 5.04 2bdhA1 SER 72 HB2 -0.02 0.08 0.06 -0.04 3.95 4.04 2bdhA1 SER 72 HB3 0.02 0.00 -0.07 -0.04 3.93 3.84 2bdhA1 LEU 73 H -0.21 0.36 0.06 -0.55 8.37 8.04 2bdhA1 LEU 73 HA -0.31 0.13 0.36 -0.75 4.35 3.77 2bdhA1 LEU 73 HB2 -0.24 0.01 0.10 -0.04 1.64 1.47 2bdhA1 LEU 73 HB3 -0.35 0.02 0.09 -0.04 1.64 1.36 2bdhA1 LEU 73 HG -1.23 -0.02 -0.15 -0.04 1.64 0.20 2bdhA1 LEU 73 HD13 -0.29 0.03 0.01 -0.04 0.93 0.64 2bdhA1 LEU 73 HD23 -0.56 0.01 -0.06 -0.04 0.89 0.24 2bdhA1 GLU 74 H -0.06 0.27 -1.05 -0.55 8.60 7.23 2bdhA1 GLU 74 HA -0.05 0.19 0.83 -0.75 4.29 4.50 2bdhA1 GLU 74 HB2 -0.01 0.03 0.06 -0.04 2.09 2.13 2bdhA1 GLU 74 HB3 -0.01 -0.18 0.06 -0.04 1.99 1.82 2bdhA1 GLU 74 HG2 -0.05 0.01 -0.29 -0.04 2.34 1.97 2bdhA1 GLU 74 HG3 -0.01 0.02 -0.06 -0.04 2.34 2.25 2bdhA1 ALA 74 H -0.04 0.28 -0.03 -0.55 8.40 8.06 2bdhA1 ALA 74 HA -0.01 0.15 0.27 -0.75 4.34 3.99 2bdhA1 ALA 74 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 2bdhA1 ASP 75 H -0.01 -0.03 -0.45 -0.55 8.40 7.36 2bdhA1 ASP 75 HA -0.00 0.18 0.46 -0.75 4.63 4.52 2bdhA1 ASP 75 HB2 -0.00 0.04 -0.03 -0.04 2.71 2.67 2bdhA1 ASP 75 HB3 -0.01 0.01 0.02 -0.04 2.70 2.68 2bdhA1 GLN 76 H 0.00 0.05 -0.15 -0.55 8.47 7.83 2bdhA1 GLN 76 HA 0.02 0.07 0.42 -0.75 4.36 4.12 2bdhA1 GLN 76 HB2 0.02 0.04 0.03 -0.04 2.15 2.20 2bdhA1 GLN 76 HB3 0.03 -0.01 0.14 -0.04 2.02 2.13 2bdhA1 GLN 76 HG2 0.01 0.02 -0.01 -0.04 2.40 2.38 2bdhA1 GLN 76 HG3 0.00 -0.09 0.03 -0.04 2.39 2.29 2bdhA1 GLN 76 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2bdhA1 GLN 76 HE22 0.03 0.03 0.02 -0.04 7.69 7.72 2bdhA1 GLU 77 H 0.02 0.16 -1.10 -0.55 8.60 7.13 2bdhA1 GLU 77 HA 0.08 0.13 0.88 -0.75 4.29 4.62 2bdhA1 GLU 77 HB2 0.04 0.03 0.03 -0.04 2.09 2.15 2bdhA1 GLU 77 HB3 0.08 0.12 -0.07 -0.04 1.99 2.07 2bdhA1 GLU 77 HG2 0.07 0.06 -0.21 -0.04 2.34 2.21 2bdhA1 GLU 77 HG3 0.12 -0.05 0.01 -0.04 2.34 2.38 2bdhA1 PRO 78 HA 0.01 0.08 0.41 -0.51 4.44 4.43 2bdhA1 PRO 78 HB2 0.01 -0.05 0.07 -0.04 2.28 2.27 2bdhA1 PRO 78 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 2bdhA1 PRO 78 HG2 0.02 -0.00 0.06 -0.04 2.03 2.06 2bdhA1 PRO 78 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 2bdhA1 PRO 78 HD2 0.05 0.04 0.17 -0.04 3.68 3.90 2bdhA1 PRO 78 HD3 0.04 0.31 -0.23 -0.04 3.65 3.73 2bdhA1 GLY 79 H -0.01 0.10 -0.22 -0.55 8.43 7.76 2bdhA1 GLY 79 HA2 -0.02 0.14 0.80 -0.51 4.01 4.42 2bdhA1 GLY 79 HA3 -0.05 -0.10 0.33 -0.51 4.01 3.67 2bdhA1 SER 80 H -0.01 0.40 0.02 -0.55 8.46 8.31 2bdhA1 SER 80 HA -0.02 0.04 0.55 -0.75 4.49 4.31 2bdhA1 SER 80 HB2 0.01 0.00 -0.09 -0.04 3.95 3.83 2bdhA1 SER 80 HB3 0.02 0.24 -0.16 -0.04 3.93 3.98 2bdhA1 GLN 81 H -0.00 0.21 0.07 -0.55 8.47 8.19 2bdhA1 GLN 81 HA -0.01 0.21 1.06 -0.75 4.36 4.87 2bdhA1 GLN 81 HB2 -0.00 -0.04 0.14 -0.04 2.15 2.21 2bdhA1 GLN 81 HB3 -0.00 0.02 0.01 -0.04 2.02 2.00 2bdhA1 GLN 81 HG2 -0.01 0.11 -0.08 -0.04 2.40 2.38 2bdhA1 GLN 81 HG3 -0.01 -0.06 -0.24 -0.04 2.39 2.04 2bdhA1 GLN 81 HE21 -0.00 -0.11 0.03 -0.04 6.97 6.85 2bdhA1 GLN 81 HE22 -0.01 0.00 -0.06 -0.04 7.69 7.58 2bdhA1 MET 82 H -0.01 0.20 0.06 -0.55 8.47 8.18 2bdhA1 MET 82 HA -0.01 0.23 0.77 -0.75 4.52 4.76 2bdhA1 MET 82 HB2 -0.01 -0.04 0.18 -0.04 2.15 2.24 2bdhA1 MET 82 HB3 -0.01 0.06 0.11 -0.04 2.03 2.14 2bdhA1 MET 82 HG2 -0.02 -0.01 -0.08 -0.04 2.63 2.48 2bdhA1 MET 82 HG3 -0.02 -0.03 -0.01 -0.04 2.56 2.46 2bdhA1 MET 82 HE3 -0.04 0.02 -0.11 -0.04 2.10 1.93 2bdhA1 VAL 83 H -0.00 0.30 -0.14 -0.55 8.24 7.84 2bdhA1 VAL 83 HA -0.01 0.04 0.43 -0.75 4.13 3.83 2bdhA1 VAL 83 HB -0.02 -0.05 0.17 -0.04 2.12 2.18 2bdhA1 VAL 83 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.92 2bdhA1 VAL 83 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.82 2bdhA1 GLU 84 H -0.01 0.14 0.26 -0.55 8.60 8.45 2bdhA1 GLU 84 HA 0.03 0.16 0.87 -0.75 4.29 4.59 2bdhA1 GLU 84 HB2 -0.00 -0.08 0.08 -0.04 2.09 2.05 2bdhA1 GLU 84 HB3 0.01 0.06 0.19 -0.04 1.99 2.21 2bdhA1 GLU 84 HG2 0.01 0.11 0.03 -0.04 2.34 2.44 2bdhA1 GLU 84 HG3 -0.00 -0.01 -0.11 -0.04 2.34 2.19 2bdhA1 ALA 85 H 0.06 0.54 0.28 -0.55 8.40 8.73 2bdhA1 ALA 85 HA -0.02 0.06 0.55 -0.75 4.34 4.18 2bdhA1 ALA 85 HB3 -0.03 0.05 -0.04 -0.04 1.41 1.34 2bdhA1 SER 86 H 0.01 0.00 0.25 -0.55 8.46 8.18 2bdhA1 SER 86 HA 0.08 0.13 0.85 -0.75 4.49 4.80 2bdhA1 SER 86 HB2 0.01 0.11 0.18 -0.04 3.95 4.20 2bdhA1 SER 86 HB3 0.00 0.00 -0.04 -0.04 3.93 3.85 2bdhA1 LEU 87 H -0.01 -0.03 0.23 -0.55 8.37 8.02 2bdhA1 LEU 87 HA 0.08 0.14 0.75 -0.75 4.35 4.57 2bdhA1 LEU 87 HB2 -0.03 -0.03 0.16 -0.04 1.64 1.69 2bdhA1 LEU 87 HB3 -0.11 0.00 0.21 -0.04 1.64 1.70 2bdhA1 LEU 87 HG 0.04 0.02 0.04 -0.04 1.64 1.70 2bdhA1 LEU 87 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 2bdhA1 LEU 87 HD23 0.07 0.01 -0.15 -0.04 0.89 0.78 2bdhA1 SER 88 H 0.20 0.29 0.20 -0.55 8.46 8.61 2bdhA1 SER 88 HA 0.13 0.21 0.92 -0.75 4.49 5.00 2bdhA1 SER 88 HB2 0.34 -0.05 -0.22 -0.04 3.95 3.98 2bdhA1 SER 88 HB3 0.20 -0.01 -0.23 -0.04 3.93 3.85 2bdhA1 VAL 89 H 0.22 0.74 0.25 -0.55 8.24 8.90 2bdhA1 VAL 89 HA 0.16 0.16 0.98 -0.75 4.13 4.68 2bdhA1 VAL 89 HB 0.20 -0.07 0.17 -0.04 2.12 2.39 2bdhA1 VAL 89 HG13 0.24 0.02 -0.12 -0.04 0.97 1.08 2bdhA1 VAL 89 HG23 0.18 0.02 -0.07 -0.04 0.95 1.04 2bdhA1 ARG 90 H 0.06 0.19 0.14 -0.55 8.46 8.30 2bdhA1 ARG 90 HA 0.07 0.07 0.77 -0.75 4.34 4.50 2bdhA1 ARG 90 HB2 -0.11 0.01 0.06 -0.04 1.90 1.82 2bdhA1 ARG 90 HB3 -0.12 0.05 0.06 -0.04 1.80 1.75 2bdhA1 ARG 90 HG2 -0.11 -0.03 -0.03 -0.04 1.67 1.46 2bdhA1 ARG 90 HG3 -0.14 -0.01 -0.12 -0.04 1.67 1.36 2bdhA1 ARG 90 HD2 -0.34 0.00 -0.04 -0.04 3.22 2.81 2bdhA1 ARG 90 HD3 -1.07 -0.01 -0.04 -0.04 3.22 2.05 2bdhA1 HIS 91 H -0.06 0.37 0.32 -0.55 8.41 8.50 2bdhA1 HIS 91 HA -0.57 0.10 0.45 -0.75 4.63 3.86 2bdhA1 HIS 91 HB2 -0.76 0.05 0.16 -0.04 3.26 2.68 2bdhA1 HIS 91 HB3 -0.32 0.07 0.20 -0.04 3.20 3.11 2bdhA1 HIS 91 HD2 -1.44 -0.02 -0.03 -0.04 6.97 5.44 2bdhA1 HIS 91 HE1 -0.13 0.06 -0.01 -0.04 7.75 7.63 2bdhA1 PRO 92 HA 0.01 0.09 0.40 -0.51 4.44 4.44 2bdhA1 PRO 92 HB2 -0.05 -0.00 0.00 -0.04 2.28 2.19 2bdhA1 PRO 92 HB3 0.00 0.03 0.11 -0.04 2.02 2.11 2bdhA1 PRO 92 HG2 -0.05 0.02 0.08 -0.04 2.03 2.03 2bdhA1 PRO 92 HG3 0.03 0.08 0.12 -0.04 2.03 2.22 2bdhA1 PRO 92 HD2 -1.41 0.04 0.19 -0.04 3.68 2.46 2bdhA1 PRO 92 HD3 -0.34 0.19 0.25 -0.04 3.65 3.71 2bdhA1 GLU 93 H 0.76 0.01 -0.45 -0.55 8.60 8.37 2bdhA1 GLU 93 HA 0.03 0.23 0.78 -0.75 4.29 4.57 2bdhA1 GLU 93 HB2 -0.11 -0.08 0.01 -0.04 2.09 1.87 2bdhA1 GLU 93 HB3 -0.06 0.12 0.16 -0.04 1.99 2.17 2bdhA1 GLU 93 HG2 0.17 -0.08 -0.11 -0.04 2.34 2.28 2bdhA1 GLU 93 HG3 0.11 -0.03 0.00 -0.04 2.34 2.38 2bdhA1 TYR 94 H 0.14 0.51 -0.27 -0.55 8.29 8.12 2bdhA1 TYR 94 HA -0.13 0.17 0.39 -0.75 4.56 4.23 2bdhA1 TYR 94 HB2 -0.06 -0.02 0.20 -0.04 3.06 3.14 2bdhA1 TYR 94 HB3 -0.05 0.04 0.06 -0.04 2.98 2.99 2bdhA1 TYR 94 HD2 -0.05 0.12 -0.12 -0.04 7.15 7.07 2bdhA1 TYR 94 HE2 0.02 0.00 -0.10 -0.04 6.85 6.74 2bdhA1 ASN 95 H -0.51 0.47 0.02 -0.55 8.53 7.96 2bdhA1 ASN 95 HA -0.49 -0.18 0.29 -0.75 4.76 3.63 2bdhA1 ASN 95 HB2 -1.49 -0.05 -0.29 -0.04 2.88 1.00 2bdhA1 ASN 95 HB3 -0.45 0.17 -0.01 -0.04 2.79 2.46 2bdhA1 ASN 95 HD21 -0.17 -0.03 0.05 -0.04 7.03 6.83 2bdhA1 ASN 95 HD22 -0.20 0.07 0.01 -0.04 7.74 7.58 2bdhA1 ARG 96 H -0.22 0.40 -0.79 -0.55 8.46 7.30 2bdhA1 ARG 96 HA -0.16 -0.02 0.71 -0.75 4.34 4.12 2bdhA1 ARG 96 HB2 -0.10 0.05 -0.04 -0.04 1.90 1.77 2bdhA1 ARG 96 HB3 -0.08 -0.06 -0.02 -0.04 1.80 1.59 2bdhA1 ARG 96 HG2 -0.13 0.13 -0.46 -0.04 1.67 1.16 2bdhA1 ARG 96 HG3 -0.10 0.13 -0.26 -0.04 1.67 1.40 2bdhA1 ARG 96 HD2 -0.06 -0.05 -0.04 -0.04 3.22 3.03 2bdhA1 ARG 96 HD3 -0.06 -0.03 -0.07 -0.04 3.22 3.02 2bdhA1 PRO 97 HA -0.14 0.06 0.28 -0.51 4.44 4.14 2bdhA1 PRO 97 HB2 -0.21 0.11 -0.08 -0.04 2.28 2.06 2bdhA1 PRO 97 HB3 -0.09 0.03 0.07 -0.04 2.02 1.98 2bdhA1 PRO 97 HG2 -0.07 0.06 0.07 -0.04 2.03 2.04 2bdhA1 PRO 97 HG3 -0.08 0.01 0.04 -0.04 2.03 1.96 2bdhA1 PRO 97 HD2 -0.76 -0.03 0.15 -0.04 3.68 3.00 2bdhA1 PRO 97 HD3 -0.24 0.17 0.46 -0.04 3.65 4.00 2bdhA1 LEU 98 H -0.13 0.09 0.07 -0.55 8.37 7.85 2bdhA1 LEU 98 HA -0.21 0.15 0.40 -0.75 4.35 3.93 2bdhA1 LEU 98 HB2 -0.12 0.01 0.16 -0.04 1.64 1.66 2bdhA1 LEU 98 HB3 -0.12 0.00 0.11 -0.04 1.64 1.59 2bdhA1 LEU 98 HG -0.18 -0.00 -0.12 -0.04 1.64 1.30 2bdhA1 LEU 98 HD13 -0.14 -0.01 0.07 -0.04 0.93 0.81 2bdhA1 LEU 98 HD23 -0.09 -0.00 0.00 -0.04 0.89 0.76 2bdhA1 LEU 99 H -0.28 0.12 0.19 -0.55 8.37 7.85 2bdhA1 LEU 99 HA -0.18 -0.04 0.35 -0.75 4.35 3.73 2bdhA1 LEU 99 HB2 -0.31 0.39 0.06 -0.04 1.64 1.73 2bdhA1 LEU 99 HB3 -0.50 -0.08 0.06 -0.04 1.64 1.08 2bdhA1 LEU 99 HG -0.30 -0.05 -0.33 -0.04 1.64 0.91 2bdhA1 LEU 99 HD13 -0.94 -0.00 -0.09 -0.04 0.93 -0.15 2bdhA1 LEU 99 HD23 -0.27 -0.01 0.01 -0.04 0.89 0.58 2bdhA1 ALA 100 H -0.22 0.54 -0.79 -0.55 8.40 7.39 2bdhA1 ALA 100 HA -0.05 0.04 0.28 -0.75 4.34 3.85 2bdhA1 ALA 100 HB3 -0.42 0.03 -0.13 -0.04 1.41 0.84 2bdhA1 ASN 101 H 0.01 0.09 0.06 -0.55 8.53 8.14 2bdhA1 ASN 101 HA -0.05 0.01 0.27 -0.75 4.76 4.24 2bdhA1 ASN 101 HB2 -0.20 0.15 -0.46 -0.04 2.88 2.33 2bdhA1 ASN 101 HB3 -0.78 -0.09 -0.01 -0.04 2.79 1.87 2bdhA1 ASN 101 HD21 0.07 0.02 0.01 -0.04 7.03 7.08 2bdhA1 ASN 101 HD22 0.03 -0.03 -0.00 -0.04 7.74 7.70 2bdhA1 ASP 102 H 0.06 0.14 -0.30 -0.55 8.40 7.75 2bdhA1 ASP 102 HA 0.18 0.11 0.72 -0.75 4.63 4.88 2bdhA1 ASP 102 HB2 0.22 0.28 -0.01 -0.04 2.71 3.15 2bdhA1 ASP 102 HB3 0.15 -0.03 0.17 -0.04 2.70 2.95 2bdhA1 LEU 103 H -0.14 0.54 0.31 -0.55 8.37 8.54 2bdhA1 LEU 103 HA -0.01 0.26 0.78 -0.75 4.35 4.62 2bdhA1 LEU 103 HB2 -0.01 0.05 0.10 -0.04 1.64 1.74 2bdhA1 LEU 103 HB3 -0.18 -0.01 -0.27 -0.04 1.64 1.14 2bdhA1 LEU 103 HG -0.26 -0.00 -0.30 -0.04 1.64 1.03 2bdhA1 LEU 103 HD13 -0.02 -0.00 -0.14 -0.04 0.93 0.73 2bdhA1 LEU 103 HD23 -1.18 0.02 -0.19 -0.04 0.89 -0.50 2bdhA1 MET 104 H 0.07 0.61 0.28 -0.55 8.47 8.89 2bdhA1 MET 104 HA 0.22 0.19 0.70 -0.75 4.52 4.88 2bdhA1 MET 104 HB2 0.03 -0.01 -0.17 -0.04 2.15 1.96 2bdhA1 MET 104 HB3 0.05 -0.06 -0.55 -0.04 2.03 1.43 2bdhA1 MET 104 HG2 0.12 -0.02 -0.74 -0.04 2.63 1.95 2bdhA1 MET 104 HG3 0.18 0.04 -0.55 -0.04 2.56 2.19 2bdhA1 MET 104 HE3 0.08 0.04 -0.49 -0.04 2.10 1.69 2bdhA1 LEU 105 H 0.29 0.64 0.23 -0.55 8.37 8.98 2bdhA1 LEU 105 HA 0.19 0.26 1.07 -0.75 4.35 5.12 2bdhA1 LEU 105 HB2 0.13 0.02 0.15 -0.04 1.64 1.89 2bdhA1 LEU 105 HB3 0.39 0.03 -0.08 -0.04 1.64 1.94 2bdhA1 LEU 105 HG 0.18 -0.09 -0.22 -0.04 1.64 1.48 2bdhA1 LEU 105 HD13 -0.60 -0.01 -0.05 -0.04 0.93 0.23 2bdhA1 LEU 105 HD23 0.08 0.02 -0.13 -0.04 0.89 0.82 2bdhA1 ILE 106 H 0.09 0.90 0.30 -0.55 8.25 9.00 2bdhA1 ILE 106 HA -0.04 0.17 0.98 -0.75 4.18 4.54 2bdhA1 ILE 106 HB -0.18 -0.08 0.00 -0.04 1.89 1.59 2bdhA1 ILE 106 HG12 -0.37 0.02 -0.30 -0.04 1.49 0.80 2bdhA1 ILE 106 HG13 -0.10 -0.04 -0.35 -0.04 1.21 0.69 2bdhA1 ILE 106 HG23 -0.45 0.02 -0.32 -0.04 0.93 0.14 2bdhA1 ILE 106 HD13 -0.56 -0.00 -0.29 -0.04 0.88 -0.02 2bdhA1 LYS 107 H -0.26 0.62 0.28 -0.55 8.42 8.50 2bdhA1 LYS 107 HA -1.03 0.21 0.94 -0.75 4.32 3.68 2bdhA1 LYS 107 HB2 -1.64 -0.04 0.06 -0.04 1.87 0.20 2bdhA1 LYS 107 HB3 -0.52 -0.09 0.20 -0.04 1.79 1.34 2bdhA1 LYS 107 HG2 -0.58 0.20 -0.13 -0.04 1.46 0.91 2bdhA1 LYS 107 HG3 -1.54 0.05 0.08 -0.04 1.46 0.01 2bdhA1 LYS 107 HD2 -0.56 -0.01 0.00 -0.04 1.69 1.08 2bdhA1 LYS 107 HD3 -0.31 -0.08 0.01 -0.04 1.68 1.26 2bdhA1 LYS 107 HE2 -0.19 0.01 -0.01 -0.04 2.99 2.76 2bdhA1 LYS 107 HE3 -0.28 -0.01 -0.01 -0.04 2.99 2.66 2bdhA1 LEU 108 H -0.40 0.62 0.19 -0.55 8.37 8.23 2bdhA1 LEU 108 HA -0.13 0.02 0.39 -0.75 4.35 3.87 2bdhA1 LEU 108 HB2 -0.13 0.01 0.06 -0.04 1.64 1.53 2bdhA1 LEU 108 HB3 -0.07 -0.01 0.11 -0.04 1.64 1.63 2bdhA1 LEU 108 HG -0.10 -0.02 -0.31 -0.04 1.64 1.18 2bdhA1 LEU 108 HD13 0.00 0.03 -0.14 -0.04 0.93 0.79 2bdhA1 LEU 108 HD23 -0.05 -0.02 -0.20 -0.04 0.89 0.58 2bdhA1 ASP 109 H -0.07 0.56 0.42 -0.55 8.40 8.76 2bdhA1 ASP 109 HA -0.08 0.04 0.51 -0.75 4.63 4.35 2bdhA1 ASP 109 HB2 -0.03 0.23 0.23 -0.04 2.71 3.09 2bdhA1 ASP 109 HB3 -0.03 -0.04 0.09 -0.04 2.70 2.67 2bdhA1 GLU 110 H -0.06 0.15 -0.33 -0.55 8.60 7.81 2bdhA1 GLU 110 HA -0.03 0.05 0.54 -0.75 4.29 4.09 2bdhA1 GLU 110 HB2 -0.02 0.07 -0.20 -0.04 2.09 1.89 2bdhA1 GLU 110 HB3 -0.02 -0.03 -0.03 -0.04 1.99 1.87 2bdhA1 GLU 110 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.25 2bdhA1 GLU 110 HG3 -0.01 0.07 0.03 -0.04 2.34 2.40 2bdhA1 SER 111 H -0.00 0.06 0.10 -0.55 8.46 8.07 2bdhA1 SER 111 HA 0.03 0.23 0.38 -0.75 4.49 4.37 2bdhA1 SER 111 HB2 0.04 -0.02 0.05 -0.04 3.95 3.99 2bdhA1 SER 111 HB3 0.02 -0.04 0.03 -0.04 3.93 3.90 2bdhA1 VAL 112 H 0.03 0.24 0.30 -0.55 8.24 8.26 2bdhA1 VAL 112 HA 0.01 0.15 0.88 -0.75 4.13 4.41 2bdhA1 VAL 112 HB 0.01 -0.10 -0.02 -0.04 2.12 1.97 2bdhA1 VAL 112 HG13 0.01 0.04 -0.09 -0.04 0.97 0.89 2bdhA1 VAL 112 HG23 0.04 0.10 0.09 -0.04 0.95 1.14 2bdhA1 SER 113 H 0.00 0.15 0.09 -0.55 8.46 8.15 2bdhA1 SER 113 HA 0.00 0.06 0.22 -0.75 4.49 4.01 2bdhA1 SER 113 HB2 -0.01 0.01 -0.22 -0.04 3.95 3.70 2bdhA1 SER 113 HB3 -0.00 0.03 0.04 -0.04 3.93 3.96 2bdhA1 GLU 114 H 0.01 0.08 -0.06 -0.55 8.60 8.08 2bdhA1 GLU 114 HA 0.01 0.07 0.49 -0.75 4.29 4.11 2bdhA1 GLU 114 HB2 -0.00 0.14 -0.23 -0.04 2.09 1.96 2bdhA1 GLU 114 HB3 0.00 -0.02 0.35 -0.04 1.99 2.28 2bdhA1 GLU 114 HG2 0.00 0.00 0.10 -0.04 2.34 2.41 2bdhA1 GLU 114 HG3 0.00 -0.04 0.08 -0.04 2.34 2.34 2bdhA1 SER 115 H -0.01 0.37 0.20 -0.55 8.46 8.47 2bdhA1 SER 115 HA -0.01 0.26 0.79 -0.75 4.49 4.78 2bdhA1 SER 115 HB2 -0.03 0.05 0.12 -0.04 3.95 4.05 2bdhA1 SER 115 HB3 -0.02 0.00 -0.09 -0.04 3.93 3.79 2bdhA1 ASP 116 H -0.04 0.15 0.15 -0.55 8.40 8.11 2bdhA1 ASP 116 HA -0.02 0.23 0.72 -0.75 4.63 4.81 2bdhA1 ASP 116 HB2 -0.02 -0.01 0.07 -0.04 2.71 2.70 2bdhA1 ASP 116 HB3 -0.04 0.00 0.04 -0.04 2.70 2.66 2bdhA1 THR 117 H -0.09 -0.05 -0.05 -0.55 8.28 7.54 2bdhA1 THR 117 HA -0.19 0.28 0.87 -0.75 4.39 4.60 2bdhA1 THR 117 HB -0.59 0.03 0.17 -0.04 4.32 3.89 2bdhA1 THR 117 HG23 -0.36 -0.01 -0.06 -0.04 1.22 0.75 2bdhA1 ILE 118 H -0.06 0.01 -0.28 -0.55 8.25 7.37 2bdhA1 ILE 118 HA -0.03 0.41 0.94 -0.75 4.18 4.74 2bdhA1 ILE 118 HB -0.02 -0.18 0.08 -0.04 1.89 1.74 2bdhA1 ILE 118 HG12 -0.02 0.05 -0.09 -0.04 1.49 1.39 2bdhA1 ILE 118 HG13 -0.07 -0.06 -0.58 -0.04 1.21 0.45 2bdhA1 ILE 118 HG23 0.02 0.01 -0.12 -0.04 0.93 0.80 2bdhA1 ILE 118 HD13 -0.01 0.00 -0.19 -0.04 0.88 0.64 2bdhA1 ARG 119 H 0.04 0.82 0.08 -0.55 8.46 8.84 2bdhA1 ARG 119 HA 0.07 0.05 0.84 -0.75 4.34 4.54 2bdhA1 ARG 119 HB2 0.05 0.05 -0.27 -0.04 1.90 1.70 2bdhA1 ARG 119 HB3 0.16 -0.04 -0.14 -0.04 1.80 1.74 2bdhA1 ARG 119 HG2 0.14 0.19 -0.14 -0.04 1.67 1.82 2bdhA1 ARG 119 HG3 0.07 -0.10 0.10 -0.04 1.67 1.70 2bdhA1 ARG 119 HD2 0.09 -0.02 -0.07 -0.04 3.22 3.18 2bdhA1 ARG 119 HD3 0.07 -0.03 -0.02 -0.04 3.22 3.20 2bdhA1 SER 120 H 0.08 0.07 0.08 -0.55 8.46 8.15 2bdhA1 SER 120 HA 0.18 0.29 0.64 -0.75 4.49 4.84 2bdhA1 SER 120 HB2 0.09 0.01 -0.30 -0.04 3.95 3.71 2bdhA1 SER 120 HB3 0.06 -0.10 -0.11 -0.04 3.93 3.74 2bdhA1 ILE 121 H 0.08 0.51 0.33 -0.55 8.25 8.63 2bdhA1 ILE 121 HA -0.09 0.18 0.92 -0.75 4.18 4.44 2bdhA1 ILE 121 HB -0.46 -0.00 -0.08 -0.04 1.89 1.30 2bdhA1 ILE 121 HG12 -0.38 0.11 0.05 -0.04 1.49 1.23 2bdhA1 ILE 121 HG13 -0.49 0.03 0.14 -0.04 1.21 0.84 2bdhA1 ILE 121 HG23 -0.27 0.01 -0.15 -0.04 0.93 0.48 2bdhA1 ILE 121 HD13 -1.41 -0.00 -0.18 -0.04 0.88 -0.76 2bdhA1 SER 122 H -0.16 0.17 0.17 -0.55 8.46 8.08 2bdhA1 SER 122 HA 0.00 0.21 0.90 -0.75 4.49 4.85 2bdhA1 SER 122 HB2 0.10 0.06 0.02 -0.04 3.95 4.09 2bdhA1 SER 122 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 2bdhA1 ILE 123 H 0.05 0.16 0.15 -0.55 8.25 8.06 2bdhA1 ILE 123 HA 0.04 0.08 0.71 -0.75 4.18 4.25 2bdhA1 ILE 123 HB 0.04 -0.01 0.04 -0.04 1.89 1.92 2bdhA1 ILE 123 HG12 0.07 -0.01 -0.03 -0.04 1.49 1.48 2bdhA1 ILE 123 HG13 0.04 0.01 -0.07 -0.04 1.21 1.15 2bdhA1 ILE 123 HG23 0.07 0.05 -0.11 -0.04 0.93 0.90 2bdhA1 ILE 123 HD13 0.03 -0.02 0.10 -0.04 0.88 0.96 2bdhA1 ALA 124 H 0.03 0.71 0.20 -0.55 8.40 8.80 2bdhA1 ALA 124 HA -0.25 -0.11 0.34 -0.75 4.34 3.56 2bdhA1 ALA 124 HB3 -0.08 -0.01 -0.07 -0.04 1.41 1.21 2bdhA1 SER 125 H -0.47 0.03 0.20 -0.55 8.46 7.68 2bdhA1 SER 125 HA -0.11 0.08 0.49 -0.75 4.49 4.20 2bdhA1 SER 125 HB2 -0.17 -0.01 -0.01 -0.04 3.95 3.72 2bdhA1 SER 125 HB3 -0.16 0.03 0.12 -0.04 3.93 3.88 2bdhA1 GLN 127 H -0.23 -0.01 -0.01 -0.55 8.47 7.67 2bdhA1 GLN 127 HA -0.11 0.15 0.67 -0.75 4.36 4.32 2bdhA1 GLN 127 HB2 -0.12 -0.00 0.02 -0.04 2.15 2.01 2bdhA1 GLN 127 HB3 -0.16 -0.04 0.03 -0.04 2.02 1.80 2bdhA1 GLN 127 HG2 -0.10 -0.25 0.19 -0.04 2.40 2.20 2bdhA1 GLN 127 HG3 -0.08 -0.03 0.05 -0.04 2.39 2.29 2bdhA1 GLN 127 HE21 -0.06 -0.06 -0.04 -0.04 6.97 6.77 2bdhA1 GLN 127 HE22 -0.06 -0.05 -0.01 -0.04 7.69 7.53 2bdhA1 CYS 128 H -0.10 0.10 0.11 -0.55 8.50 8.06 2bdhA1 CYS 128 HA -0.16 0.21 0.89 -0.75 4.58 4.76 2bdhA1 CYS 128 HB2 -0.09 -0.02 0.07 -0.04 2.97 2.89 2bdhA1 CYS 128 HB3 -0.13 0.04 0.10 -0.04 2.97 2.94 2bdhA1 PRO 129 HA -0.20 0.03 0.32 -0.51 4.44 4.08 2bdhA1 PRO 129 HB2 -0.28 -0.01 -0.06 -0.04 2.28 1.88 2bdhA1 PRO 129 HB3 -0.39 0.02 -0.02 -0.04 2.02 1.59 2bdhA1 PRO 129 HG2 -1.55 0.05 -0.04 -0.04 2.03 0.45 2bdhA1 PRO 129 HG3 -0.81 0.05 -0.00 -0.04 2.03 1.23 2bdhA1 PRO 129 HD2 -0.28 0.11 0.13 -0.04 3.68 3.60 2bdhA1 PRO 129 HD3 -0.32 0.14 0.20 -0.04 3.65 3.63 2bdhA1 THR 130 H -0.08 0.22 0.13 -0.55 8.28 8.00 2bdhA1 THR 130 HA -0.04 0.11 0.81 -0.75 4.39 4.52 2bdhA1 THR 130 HB -0.03 0.01 0.08 -0.04 4.32 4.33 2bdhA1 THR 130 HG23 -0.06 0.04 -0.14 -0.04 1.22 1.01 2bdhA1 ALA 132 H -0.01 0.10 0.05 -0.55 8.40 8.00 2bdhA1 ALA 132 HA 0.03 0.05 -0.00 -0.75 4.34 3.66 2bdhA1 ALA 132 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 2bdhA1 GLY 133 H 0.03 0.91 0.27 -0.55 8.43 9.09 2bdhA1 GLY 133 HA2 0.02 -0.00 0.37 -0.51 4.01 3.89 2bdhA1 GLY 133 HA3 0.01 0.07 0.43 -0.51 4.01 4.01 2bdhA1 ASN 134 H 0.01 0.47 -0.54 -0.55 8.53 7.92 2bdhA1 ASN 134 HA 0.00 0.03 0.49 -0.75 4.76 4.52 2bdhA1 ASN 134 HB2 -0.02 0.20 0.14 -0.04 2.88 3.17 2bdhA1 ASN 134 HB3 -0.01 -0.12 0.16 -0.04 2.79 2.77 2bdhA1 ASN 134 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 2bdhA1 ASN 134 HD22 -0.02 0.01 0.01 -0.04 7.74 7.69 2bdhA1 SER 135 H 0.01 0.15 0.28 -0.55 8.46 8.35 2bdhA1 SER 135 HA 0.01 -0.03 0.42 -0.75 4.49 4.14 2bdhA1 SER 135 HB2 0.01 0.00 0.09 -0.04 3.95 4.01 2bdhA1 SER 135 HB3 0.01 -0.03 0.20 -0.04 3.93 4.07 2bdhA1 CYS 136 H 0.01 0.50 0.29 -0.55 8.50 8.75 2bdhA1 CYS 136 HA 0.00 0.10 1.04 -0.75 4.58 4.97 2bdhA1 CYS 136 HB2 -0.02 0.02 0.03 -0.04 2.97 2.96 2bdhA1 CYS 136 HB3 -0.02 0.25 0.12 -0.04 2.97 3.28 2bdhA1 LEU 137 H 0.00 0.75 0.40 -0.55 8.37 8.97 2bdhA1 LEU 137 HA 0.01 0.19 1.12 -0.75 4.35 4.92 2bdhA1 LEU 137 HB2 0.03 -0.00 -0.17 -0.04 1.64 1.46 2bdhA1 LEU 137 HB3 0.05 -0.06 0.07 -0.04 1.64 1.67 2bdhA1 LEU 137 HG 0.03 0.11 -0.04 -0.04 1.64 1.69 2bdhA1 LEU 137 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.79 2bdhA1 LEU 137 HD23 0.09 -0.01 -0.24 -0.04 0.89 0.69 2bdhA1 VAL 138 H 0.01 0.71 0.36 -0.55 8.24 8.78 2bdhA1 VAL 138 HA 0.04 0.33 1.17 -0.75 4.13 4.92 2bdhA1 VAL 138 HB -0.03 -0.07 -0.12 -0.04 2.12 1.87 2bdhA1 VAL 138 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.85 2bdhA1 VAL 138 HG23 0.11 0.02 -0.26 -0.04 0.95 0.78 2bdhA1 SER 139 H 0.03 0.40 0.31 -0.55 8.46 8.65 2bdhA1 SER 139 HA -0.08 0.32 1.13 -0.75 4.49 5.10 2bdhA1 SER 139 HB2 -0.21 0.06 0.15 -0.04 3.95 3.91 2bdhA1 SER 139 HB3 -0.05 -0.10 -0.01 -0.04 3.93 3.72 2bdhA1 GLY 140 H -0.27 0.47 0.39 -0.55 8.43 8.48 2bdhA1 GLY 140 HA2 -0.42 0.08 0.49 -0.51 4.01 3.65 2bdhA1 GLY 140 HA3 -0.11 0.04 0.47 -0.51 4.01 3.90 2bdhA1 TRP 141 H 0.14 0.22 0.12 -0.55 7.97 7.90 2bdhA1 TRP 141 HA -0.02 0.17 0.80 -0.75 4.62 4.82 2bdhA1 TRP 141 HB2 -0.02 0.03 -0.01 -0.04 3.23 3.19 2bdhA1 TRP 141 HB3 -0.02 0.04 0.07 -0.04 3.23 3.28 2bdhA1 TRP 141 HD1 -0.07 0.06 -0.48 -0.04 7.22 6.68 2bdhA1 TRP 141 HE1 -0.14 0.06 -0.18 -0.04 10.20 9.89 2bdhA1 TRP 141 HE3 -0.03 0.05 -0.04 -0.04 7.59 7.53 2bdhA1 TRP 141 HZ2 -0.05 0.27 -0.22 -0.04 7.44 7.40 2bdhA1 TRP 141 HZ3 -0.03 0.12 -0.33 -0.04 7.13 6.85 2bdhA1 TRP 141 HH2 -0.02 0.04 -0.23 -0.04 7.19 6.94 2bdhA1 GLY 142 H 0.09 -0.09 -0.27 -0.55 8.43 7.61 2bdhA1 GLY 142 HA2 0.12 -0.02 0.31 -0.51 4.01 3.91 2bdhA1 GLY 142 HA3 0.08 0.04 0.11 -0.51 4.01 3.73 2bdhA1 LEU 143 H 0.07 0.26 0.07 -0.55 8.37 8.22 2bdhA1 LEU 143 HA 0.05 0.19 0.29 -0.75 4.35 4.13 2bdhA1 LEU 143 HB2 0.05 -0.12 -0.00 -0.04 1.64 1.52 2bdhA1 LEU 143 HB3 0.04 0.10 -0.26 -0.04 1.64 1.49 2bdhA1 LEU 143 HG 0.04 0.16 -0.16 -0.04 1.64 1.64 2bdhA1 LEU 143 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 2bdhA1 LEU 143 HD23 0.04 -0.04 -0.02 -0.04 0.89 0.83 2bdhA1 LEU 144 H 0.04 0.73 0.20 -0.55 8.37 8.80 2bdhA1 LEU 144 HA 0.03 0.41 0.50 -0.75 4.35 4.54 2bdhA1 LEU 144 HB2 0.03 -0.20 0.02 -0.04 1.64 1.45 2bdhA1 LEU 144 HB3 0.02 -0.21 0.12 -0.04 1.64 1.53 2bdhA1 LEU 144 HG 0.04 0.14 -0.17 -0.04 1.64 1.61 2bdhA1 LEU 144 HD13 0.03 -0.05 -0.06 -0.04 0.93 0.81 2bdhA1 LEU 144 HD23 0.03 0.04 -0.01 -0.04 0.89 0.91 2bdhA1 ALA 145 H 0.02 0.10 0.21 -0.55 8.40 8.18 2bdhA1 ALA 145 HA 0.02 0.10 0.38 -0.75 4.34 4.09 2bdhA1 ALA 145 HB3 0.02 -0.20 0.20 -0.04 1.41 1.39 2bdhA1 ASN 146 H 0.02 -0.10 -0.45 -0.55 8.53 7.45 2bdhA1 ASN 146 HA 0.02 0.19 0.70 -0.75 4.76 4.92 2bdhA1 ASN 146 HB2 0.02 -0.01 0.06 -0.04 2.88 2.91 2bdhA1 ASN 146 HB3 0.02 0.04 0.04 -0.04 2.79 2.84 2bdhA1 ASN 146 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 2bdhA1 ASN 146 HD22 0.02 0.06 -0.01 -0.04 7.74 7.76 2bdhA1 GLY 147 H 0.02 -0.30 0.13 -0.55 8.43 7.74 2bdhA1 GLY 147 HA2 0.02 0.25 0.62 -0.51 4.01 4.40 2bdhA1 GLY 147 HA3 0.02 -0.01 0.26 -0.51 4.01 3.77 2bdhA1 ARG 150 H 0.03 -0.26 0.15 -0.55 8.46 7.82 2bdhA1 ARG 150 HA 0.03 0.41 1.27 -0.75 4.34 5.30 2bdhA1 ARG 150 HB2 0.02 -0.09 0.10 -0.04 1.90 1.89 2bdhA1 ARG 150 HB3 0.03 0.20 0.19 -0.04 1.80 2.18 2bdhA1 ARG 150 HG2 0.02 0.05 -0.17 -0.04 1.67 1.53 2bdhA1 ARG 150 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.64 2bdhA1 ARG 150 HD2 0.02 0.08 0.09 -0.04 3.22 3.37 2bdhA1 ARG 150 HD3 0.02 0.00 0.13 -0.04 3.22 3.34 2bdhA1 MET 151 H 0.03 0.12 0.19 -0.55 8.47 8.26 2bdhA1 MET 151 HA 0.06 0.31 0.63 -0.75 4.52 4.77 2bdhA1 MET 151 HB2 0.03 -0.10 0.15 -0.04 2.15 2.19 2bdhA1 MET 151 HB3 0.04 0.16 0.09 -0.04 2.03 2.29 2bdhA1 MET 151 HG2 0.04 -0.11 -0.01 -0.04 2.63 2.51 2bdhA1 MET 151 HG3 0.04 -0.04 0.04 -0.04 2.56 2.56 2bdhA1 MET 151 HE3 0.07 -0.02 0.03 -0.04 2.10 2.13 2bdhA1 PRO 152 HA 0.05 -0.02 0.54 -0.51 4.44 4.49 2bdhA1 PRO 152 HB2 0.09 0.08 0.05 -0.04 2.28 2.46 2bdhA1 PRO 152 HB3 0.06 -0.02 0.05 -0.04 2.02 2.06 2bdhA1 PRO 152 HG2 0.25 -0.06 -0.05 -0.04 2.03 2.12 2bdhA1 PRO 152 HG3 0.12 0.13 -0.07 -0.04 2.03 2.17 2bdhA1 PRO 152 HD2 0.11 0.23 0.20 -0.04 3.68 4.19 2bdhA1 PRO 152 HD3 0.08 0.25 0.08 -0.04 3.65 4.01 2bdhA1 THR 153 H 0.05 0.03 0.17 -0.55 8.28 7.98 2bdhA1 THR 153 HA 0.01 0.19 0.79 -0.75 4.39 4.63 2bdhA1 THR 153 HB 0.01 -0.02 0.05 -0.04 4.32 4.31 2bdhA1 THR 153 HG23 0.02 0.01 -0.03 -0.04 1.22 1.18 2bdhA1 VAL 154 H 0.04 0.01 0.14 -0.55 8.24 7.87 2bdhA1 VAL 154 HA 0.02 0.29 1.05 -0.75 4.13 4.74 2bdhA1 VAL 154 HB -0.93 0.07 0.06 -0.04 2.12 1.28 2bdhA1 VAL 154 HG13 -0.01 -0.04 -0.18 -0.04 0.97 0.70 2bdhA1 VAL 154 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.87 2bdhA1 LEU 155 H -0.09 0.57 0.26 -0.55 8.37 8.57 2bdhA1 LEU 155 HA -0.92 0.06 0.31 -0.75 4.35 3.04 2bdhA1 LEU 155 HB2 -0.33 0.11 0.17 -0.04 1.64 1.55 2bdhA1 LEU 155 HB3 -0.22 -0.13 0.11 -0.04 1.64 1.36 2bdhA1 LEU 155 HG -0.46 0.12 -0.03 -0.04 1.64 1.23 2bdhA1 LEU 155 HD13 -1.77 0.02 -0.11 -0.04 0.93 -0.97 2bdhA1 LEU 155 HD23 -0.30 -0.02 -0.00 -0.04 0.89 0.53 2bdhA1 GLN 156 H -0.34 0.66 0.45 -0.55 8.47 8.70 2bdhA1 GLN 156 HA -0.07 0.27 0.99 -0.75 4.36 4.79 2bdhA1 GLN 156 HB2 -0.09 0.12 0.18 -0.04 2.15 2.33 2bdhA1 GLN 156 HB3 -0.04 -0.11 0.04 -0.04 2.02 1.87 2bdhA1 GLN 156 HG2 -0.02 0.08 0.06 -0.04 2.40 2.48 2bdhA1 GLN 156 HG3 0.00 0.08 -0.02 -0.04 2.39 2.40 2bdhA1 GLN 156 HE21 0.00 -0.18 -0.15 -0.04 6.97 6.61 2bdhA1 GLN 156 HE22 -0.00 0.47 -0.08 -0.04 7.69 8.03 2bdhA1 CYS 157 H -0.03 0.50 0.39 -0.55 8.50 8.81 2bdhA1 CYS 157 HA -0.04 0.25 0.96 -0.75 4.58 5.00 2bdhA1 CYS 157 HB2 -0.01 0.01 -0.17 -0.04 2.97 2.75 2bdhA1 CYS 157 HB3 -0.00 -0.01 -0.15 -0.04 2.97 2.76 2bdhA1 VAL 158 H 0.00 0.56 0.29 -0.55 8.24 8.54 2bdhA1 VAL 158 HA 0.01 0.13 0.75 -0.75 4.13 4.26 2bdhA1 VAL 158 HB 0.01 -0.03 -0.31 -0.04 2.12 1.75 2bdhA1 VAL 158 HG13 0.03 0.03 -0.26 -0.04 0.97 0.73 2bdhA1 VAL 158 HG23 0.02 0.08 -0.05 -0.04 0.95 0.95 2bdhA1 ASN 159 H 0.01 0.22 0.16 -0.55 8.53 8.39 2bdhA1 ASN 159 HA 0.01 0.23 1.14 -0.75 4.76 5.39 2bdhA1 ASN 159 HB2 0.01 -0.03 0.11 -0.04 2.88 2.93 2bdhA1 ASN 159 HB3 0.01 -0.04 -0.05 -0.04 2.79 2.67 2bdhA1 ASN 159 HD21 0.02 -0.08 -0.22 -0.04 7.03 6.71 2bdhA1 ASN 159 HD22 0.01 -0.09 -0.11 -0.04 7.74 7.51 2bdhA1 VAL 160 H 0.00 0.49 0.18 -0.55 8.24 8.37 2bdhA1 VAL 160 HA 0.02 0.10 0.81 -0.75 4.13 4.31 2bdhA1 VAL 160 HB 0.04 -0.06 -0.12 -0.04 2.12 1.94 2bdhA1 VAL 160 HG13 0.05 0.00 -0.41 -0.04 0.97 0.57 2bdhA1 VAL 160 HG23 -0.01 0.00 -0.24 -0.04 0.95 0.67 2bdhA1 SER 161 H 0.03 0.11 0.15 -0.55 8.46 8.20 2bdhA1 SER 161 HA 0.02 0.30 0.89 -0.75 4.49 4.94 2bdhA1 SER 161 HB2 0.03 -0.05 0.03 -0.04 3.95 3.91 2bdhA1 SER 161 HB3 0.03 -0.02 -0.21 -0.04 3.93 3.68 2bdhA1 VAL 162 H 0.04 0.37 0.05 -0.55 8.24 8.15 2bdhA1 VAL 162 HA 0.14 0.22 0.59 -0.75 4.13 4.33 2bdhA1 VAL 162 HB 0.04 -0.11 -0.16 -0.04 2.12 1.85 2bdhA1 VAL 162 HG13 0.17 0.03 -0.15 -0.04 0.97 0.99 2bdhA1 VAL 162 HG23 0.05 0.09 0.05 -0.04 0.95 1.10 2bdhA1 VAL 163 H 0.13 0.54 0.12 -0.55 8.24 8.48 2bdhA1 VAL 163 HA 0.05 0.08 0.81 -0.75 4.13 4.31 2bdhA1 VAL 163 HB 0.09 -0.01 -0.08 -0.04 2.12 2.08 2bdhA1 VAL 163 HG13 0.04 0.05 -0.15 -0.04 0.97 0.87 2bdhA1 VAL 163 HG23 0.06 0.02 -0.18 -0.04 0.95 0.80 2bdhA1 SER 164 H 0.02 0.15 0.15 -0.55 8.46 8.24 2bdhA1 SER 164 HA 0.02 0.05 0.35 -0.75 4.49 4.16 2bdhA1 SER 164 HB2 -0.00 0.03 0.12 -0.04 3.95 4.06 2bdhA1 SER 164 HB3 0.01 0.11 0.18 -0.04 3.93 4.19 2bdhA1 GLU 165 H 0.01 0.18 0.20 -0.55 8.60 8.45 2bdhA1 GLU 165 HA -0.01 0.11 0.36 -0.75 4.29 3.99 2bdhA1 GLU 165 HB2 0.04 0.08 0.15 -0.04 2.09 2.32 2bdhA1 GLU 165 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.03 2bdhA1 GLU 165 HG2 -0.07 -0.01 -0.13 -0.04 2.34 2.09 2bdhA1 GLU 165 HG3 0.06 0.05 0.07 -0.04 2.34 2.48 2bdhA1 GLU 166 H -0.03 -0.03 -0.48 -0.55 8.60 7.51 2bdhA1 GLU 166 HA -0.07 0.15 0.40 -0.75 4.29 4.02 2bdhA1 GLU 166 HB2 -0.03 0.00 0.06 -0.04 2.09 2.08 2bdhA1 GLU 166 HB3 -0.02 -0.08 0.07 -0.04 1.99 1.91 2bdhA1 GLU 166 HG2 -0.03 0.03 -0.10 -0.04 2.34 2.19 2bdhA1 GLU 166 HG3 -0.02 0.03 -0.01 -0.04 2.34 2.29 2bdhA1 VAL 167 H -0.02 0.05 -0.06 -0.55 8.24 7.65 2bdhA1 VAL 167 HA -0.02 0.08 0.35 -0.75 4.13 3.78 2bdhA1 VAL 167 HB 0.01 0.00 0.07 -0.04 2.12 2.16 2bdhA1 VAL 167 HG13 0.00 0.03 -0.09 -0.04 0.97 0.87 2bdhA1 VAL 167 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.95 2bdhA1 CYS 168 H -0.03 0.42 -0.34 -0.55 8.50 8.00 2bdhA1 CYS 168 HA 0.10 0.08 0.32 -0.75 4.58 4.33 2bdhA1 CYS 168 HB2 0.06 0.02 -0.07 -0.04 2.97 2.93 2bdhA1 CYS 168 HB3 -0.08 0.04 0.01 -0.04 2.97 2.90 2bdhA1 SER 169 H -0.35 0.53 -0.15 -0.55 8.46 7.94 2bdhA1 SER 169 HA -0.74 -0.01 0.21 -0.75 4.49 3.20 2bdhA1 SER 169 HB2 -0.27 -0.03 -0.00 -0.04 3.95 3.60 2bdhA1 SER 169 HB3 -0.96 -0.01 0.08 -0.04 3.93 3.00 2bdhA1 LYS 170 H -0.09 0.35 -0.39 -0.55 8.42 7.74 2bdhA1 LYS 170 HA -0.01 0.06 0.55 -0.75 4.32 4.17 2bdhA1 LYS 170 HB2 -0.03 0.07 0.10 -0.04 1.87 1.96 2bdhA1 LYS 170 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.72 2bdhA1 LYS 170 HG2 -0.06 0.02 0.04 -0.04 1.46 1.42 2bdhA1 LYS 170 HG3 -0.03 -0.08 -0.07 -0.04 1.46 1.23 2bdhA1 LYS 170 HD2 -0.02 0.02 0.00 -0.04 1.69 1.65 2bdhA1 LYS 170 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 2bdhA1 LYS 170 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.90 2bdhA1 LYS 170 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 2bdhA1 LEU 171 H -0.01 0.53 0.01 -0.55 8.37 8.35 2bdhA1 LEU 171 HA -0.08 0.02 0.44 -0.75 4.35 3.98 2bdhA1 LEU 171 HB2 0.01 0.09 0.20 -0.04 1.64 1.90 2bdhA1 LEU 171 HB3 -0.25 -0.03 -0.04 -0.04 1.64 1.28 2bdhA1 LEU 171 HG -0.04 -0.07 0.09 -0.04 1.64 1.57 2bdhA1 LEU 171 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 2bdhA1 LEU 171 HD23 -0.11 -0.01 0.08 -0.04 0.89 0.81 2bdhA1 TYR 172 H 0.17 0.38 -0.34 -0.55 8.29 7.95 2bdhA1 TYR 172 HA 0.08 0.25 0.89 -0.75 4.56 5.03 2bdhA1 TYR 172 HB2 0.18 0.09 -0.05 -0.04 3.06 3.24 2bdhA1 TYR 172 HB3 0.22 -0.13 0.02 -0.04 2.98 3.05 2bdhA1 TYR 172 HD2 0.15 0.02 -0.08 -0.04 7.15 7.20 2bdhA1 TYR 172 HE2 0.10 -0.02 -0.09 -0.04 6.85 6.80 2bdhA1 ASP 173 H 0.08 0.34 -0.37 -0.55 8.40 7.90 2bdhA1 ASP 173 HA 0.15 -0.04 0.39 -0.75 4.63 4.37 2bdhA1 ASP 173 HB2 0.06 0.19 0.26 -0.04 2.71 3.18 2bdhA1 ASP 173 HB3 0.04 0.04 0.14 -0.04 2.70 2.88 2bdhA1 PRO 174 HA 0.11 0.05 0.40 -0.51 4.44 4.49 2bdhA1 PRO 174 HB2 0.05 0.03 0.08 -0.04 2.28 2.40 2bdhA1 PRO 174 HB3 0.05 -0.00 0.09 -0.04 2.02 2.11 2bdhA1 PRO 174 HG2 0.03 0.04 -0.04 -0.04 2.03 2.01 2bdhA1 PRO 174 HG3 0.02 -0.00 0.06 -0.04 2.03 2.06 2bdhA1 PRO 174 HD2 0.04 0.07 0.32 -0.04 3.68 4.08 2bdhA1 PRO 174 HD3 0.04 0.09 0.15 -0.04 3.65 3.89 2bdhA1 LEU 175 H 0.12 0.27 0.01 -0.55 8.37 8.22 2bdhA1 LEU 175 HA 0.03 0.00 0.36 -0.75 4.35 3.99 2bdhA1 LEU 175 HB2 0.22 0.17 0.07 -0.04 1.64 2.05 2bdhA1 LEU 175 HB3 0.02 -0.06 -0.04 -0.04 1.64 1.52 2bdhA1 LEU 175 HG 0.04 0.01 0.02 -0.04 1.64 1.67 2bdhA1 LEU 175 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 2bdhA1 LEU 175 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.74 2bdhA1 TYR 176 H 0.30 0.17 -0.54 -0.55 8.29 7.68 2bdhA1 TYR 176 HA 0.13 -0.06 0.20 -0.75 4.56 4.08 2bdhA1 TYR 176 HB2 0.17 -0.01 -0.16 -0.04 3.06 3.02 2bdhA1 TYR 176 HB3 0.11 0.05 -0.10 -0.04 2.98 3.00 2bdhA1 TYR 176 HD2 0.06 -0.00 -0.27 -0.04 7.15 6.89 2bdhA1 TYR 176 HE2 0.04 -0.02 -0.16 -0.04 6.85 6.66 2bdhA1 HIS 177 H -0.59 0.16 0.13 -0.55 8.41 7.57 2bdhA1 HIS 177 HA -0.30 0.23 0.79 -0.75 4.63 4.60 2bdhA1 HIS 177 HB2 -0.13 0.25 -0.17 -0.04 3.26 3.18 2bdhA1 HIS 177 HB3 -0.16 -0.13 -0.03 -0.04 3.20 2.84 2bdhA1 HIS 177 HD2 -0.07 0.11 0.09 -0.04 6.97 7.06 2bdhA1 HIS 177 HE1 -0.06 0.03 0.04 -0.04 7.75 7.71 2bdhA1 PRO 178 HA -0.19 0.10 0.48 -0.51 4.44 4.32 2bdhA1 PRO 178 HB2 -0.37 0.02 0.08 -0.04 2.28 1.97 2bdhA1 PRO 178 HB3 -0.17 0.03 0.14 -0.04 2.02 1.98 2bdhA1 PRO 178 HG2 -0.28 0.06 0.10 -0.04 2.03 1.86 2bdhA1 PRO 178 HG3 -0.14 0.04 0.09 -0.04 2.03 1.97 2bdhA1 PRO 178 HD2 -1.61 0.11 0.22 -0.04 3.68 2.36 2bdhA1 PRO 178 HD3 -0.42 0.21 0.20 -0.04 3.65 3.60 2bdhA1 SER 179 H -0.09 0.07 -0.44 -0.55 8.46 7.46 2bdhA1 SER 179 HA 0.01 0.15 0.55 -0.75 4.49 4.44 2bdhA1 SER 179 HB2 0.46 -0.03 0.18 -0.04 3.95 4.52 2bdhA1 SER 179 HB3 0.26 0.08 0.09 -0.04 3.93 4.31 2bdhA1 MET 180 H -0.04 0.48 -0.60 -0.55 8.47 7.76 2bdhA1 MET 180 HA 0.15 0.21 0.96 -0.75 4.52 5.08 2bdhA1 MET 180 HB2 -0.03 -0.05 -0.13 -0.04 2.15 1.91 2bdhA1 MET 180 HB3 -0.01 0.03 0.06 -0.04 2.03 2.07 2bdhA1 MET 180 HG2 0.08 -0.01 -0.40 -0.04 2.63 2.26 2bdhA1 MET 180 HG3 -0.06 0.11 -0.14 -0.04 2.56 2.42 2bdhA1 MET 180 HE3 0.07 0.04 -0.28 -0.04 2.10 1.89 2bdhA1 PHE 181 H -0.03 0.46 0.29 -0.55 8.34 8.50 2bdhA1 PHE 181 HA 0.18 0.08 0.54 -0.75 4.62 4.66 2bdhA1 PHE 181 HB2 0.08 -0.01 0.08 -0.04 3.15 3.26 2bdhA1 PHE 181 HB3 0.08 0.09 -0.23 -0.04 3.06 2.96 2bdhA1 PHE 181 HD2 0.06 0.05 -0.32 -0.04 7.28 7.04 2bdhA1 PHE 181 HE2 -0.01 0.05 -0.31 -0.04 7.38 7.07 2bdhA1 PHE 181 HZ -0.13 -0.04 -0.28 -0.04 7.32 6.82 2bdhA1 CYS 182 H 0.19 0.11 0.08 -0.55 8.50 8.33 2bdhA1 CYS 182 HA -0.08 0.37 0.86 -0.75 4.58 4.97 2bdhA1 CYS 182 HB2 0.11 -0.11 -0.05 -0.04 2.97 2.87 2bdhA1 CYS 182 HB3 0.09 0.06 -0.16 -0.04 2.97 2.92 2bdhA1 ALA 183 H 0.13 0.65 0.21 -0.55 8.40 8.84 2bdhA1 ALA 183 HA 0.10 0.14 0.66 -0.75 4.34 4.48 2bdhA1 ALA 183 HB3 -0.01 0.00 -0.27 -0.04 1.41 1.09 2bdhA1 GLY 184 H 0.06 0.71 0.19 -0.55 8.43 8.85 2bdhA1 GLY 184 HA2 0.05 -0.08 0.40 -0.51 4.01 3.87 2bdhA1 GLY 184 HA3 0.07 0.19 0.78 -0.51 4.01 4.54 2bdhA1 GLY 185 H 0.05 0.31 0.15 -0.55 8.43 8.40 2bdhA1 GLY 185 HA2 0.03 0.17 0.02 -0.51 4.01 3.72 2bdhA1 GLY 185 HA3 0.04 0.12 0.26 -0.51 4.01 3.92 2bdhA1 GLY 186 H 0.03 -0.02 -0.41 -0.55 8.43 7.49 2bdhA1 GLY 186 HA2 0.02 0.17 0.38 -0.51 4.01 4.07 2bdhA1 GLY 186 HA3 0.02 -0.01 0.30 -0.51 4.01 3.81 2bdhA1 GLN 186 H 0.01 0.18 0.14 -0.55 8.47 8.26 2bdhA1 GLN 186 HA 0.01 0.19 0.62 -0.75 4.36 4.43 2bdhA1 GLN 186 HB2 0.01 -0.03 0.14 -0.04 2.15 2.23 2bdhA1 GLN 186 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2bdhA1 GLN 186 HG2 0.01 0.04 0.10 -0.04 2.40 2.50 2bdhA1 GLN 186 HG3 0.01 0.01 0.02 -0.04 2.39 2.39 2bdhA1 GLN 186 HE21 0.00 0.00 0.01 -0.04 6.97 6.95 2bdhA1 GLN 186 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 2bdhA1 ASP 186 H 0.02 -0.03 -0.45 -0.55 8.40 7.38 2bdhA1 ASP 186 HA 0.01 0.24 0.72 -0.75 4.63 4.85 2bdhA1 ASP 186 HB2 0.01 0.11 0.16 -0.04 2.71 2.95 2bdhA1 ASP 186 HB3 0.01 -0.02 0.04 -0.04 2.70 2.69 2bdhA1 GLN 187 H 0.02 0.15 -0.56 -0.55 8.47 7.52 2bdhA1 GLN 187 HA 0.02 0.02 0.03 -0.75 4.36 3.68 2bdhA1 GLN 187 HB2 0.01 0.03 -0.37 -0.04 2.15 1.78 2bdhA1 GLN 187 HB3 0.02 0.03 0.16 -0.04 2.02 2.18 2bdhA1 GLN 187 HG2 0.01 0.42 0.00 -0.04 2.40 2.79 2bdhA1 GLN 187 HG3 0.01 -0.11 -0.14 -0.04 2.39 2.11 2bdhA1 GLN 187 HE21 0.01 -0.08 0.02 -0.04 6.97 6.88 2bdhA1 GLN 187 HE22 0.01 0.33 0.11 -0.04 7.69 8.10 2bdhA1 LYS 188 H 0.02 -0.17 -0.58 -0.55 8.42 7.14 2bdhA1 LYS 188 HA 0.02 0.42 0.70 -0.75 4.32 4.71 2bdhA1 LYS 188 HB2 0.03 -0.20 0.09 -0.04 1.87 1.74 2bdhA1 LYS 188 HB3 0.03 -0.00 -0.05 -0.04 1.79 1.73 2bdhA1 LYS 188 HG2 0.02 0.26 0.08 -0.04 1.46 1.78 2bdhA1 LYS 188 HG3 0.02 -0.07 -0.03 -0.04 1.46 1.34 2bdhA1 LYS 188 HD2 0.02 -0.03 0.12 -0.04 1.69 1.76 2bdhA1 LYS 188 HD3 0.02 -0.12 0.13 -0.04 1.68 1.66 2bdhA1 LYS 188 HE2 0.01 0.22 0.13 -0.04 2.99 3.31 2bdhA1 LYS 188 HE3 0.01 -0.10 0.08 -0.04 2.99 2.95 2bdhA1 ASP 189 H 0.03 0.49 0.24 -0.55 8.40 8.62 2bdhA1 ASP 189 HA 0.07 0.03 0.49 -0.75 4.63 4.46 2bdhA1 ASP 189 HB2 0.04 0.01 -0.29 -0.04 2.71 2.43 2bdhA1 ASP 189 HB3 0.03 0.05 -0.09 -0.04 2.70 2.65 2bdhA1 SER 190 H 0.03 0.08 0.10 -0.55 8.46 8.12 2bdhA1 SER 190 HA 0.04 0.22 0.69 -0.75 4.49 4.69 2bdhA1 SER 190 HB2 -0.05 -0.01 -0.11 -0.04 3.95 3.74 2bdhA1 SER 190 HB3 0.03 -0.01 -0.01 -0.04 3.93 3.91 2bdhA1 CYS 191 H 0.04 0.26 0.08 -0.55 8.50 8.33 2bdhA1 CYS 191 HA 0.03 0.05 0.38 -0.75 4.58 4.28 2bdhA1 CYS 191 HB2 0.03 0.06 -0.56 -0.04 2.97 2.47 2bdhA1 CYS 191 HB3 0.04 0.15 -0.17 -0.04 2.97 2.95 2bdhA1 ASN 192 H 0.05 0.15 0.10 -0.55 8.53 8.29 2bdhA1 ASN 192 HA 0.09 -0.02 0.40 -0.75 4.76 4.48 2bdhA1 ASN 192 HB2 0.07 0.04 0.07 -0.04 2.88 3.01 2bdhA1 ASN 192 HB3 0.08 0.05 0.11 -0.04 2.79 2.99 2bdhA1 ASN 192 HD21 0.05 0.05 0.05 -0.04 7.03 7.13 2bdhA1 ASN 192 HD22 0.07 -0.01 0.08 -0.04 7.74 7.84 2bdhA1 GLY 193 H 0.12 0.12 0.25 -0.55 8.43 8.38 2bdhA1 GLY 193 HA2 0.12 0.26 0.39 -0.51 4.01 4.26 2bdhA1 GLY 193 HA3 0.11 0.15 0.68 -0.51 4.01 4.44 2bdhA1 ASP 194 H 0.09 0.48 -0.14 -0.55 8.40 8.28 2bdhA1 ASP 194 HA 0.08 0.07 0.80 -0.75 4.63 4.83 2bdhA1 ASP 194 HB2 0.06 0.03 0.06 -0.04 2.71 2.82 2bdhA1 ASP 194 HB3 0.06 -0.05 0.03 -0.04 2.70 2.70 2bdhA1 SER 195 H 0.11 -0.05 -0.09 -0.55 8.46 7.89 2bdhA1 SER 195 HA 0.13 0.07 0.28 -0.75 4.49 4.22 2bdhA1 SER 195 HB2 0.15 0.04 0.11 -0.04 3.95 4.22 2bdhA1 SER 195 HB3 0.15 0.05 -0.00 -0.04 3.93 4.08 2bdhA1 GLY 196 H 0.11 0.58 0.31 -0.55 8.43 8.88 2bdhA1 GLY 196 HA2 0.06 -0.09 0.39 -0.51 4.01 3.86 2bdhA1 GLY 196 HA3 0.02 0.22 0.67 -0.51 4.01 4.41 2bdhA1 GLY 197 H 0.08 0.56 -0.32 -0.55 8.43 8.20 2bdhA1 GLY 197 HA2 0.07 0.05 0.41 -0.51 4.01 4.02 2bdhA1 GLY 197 HA3 0.06 0.15 0.44 -0.51 4.01 4.15 2bdhA1 PRO 198 HA 0.11 0.22 0.87 -0.51 4.44 5.13 2bdhA1 PRO 198 HB2 0.13 -0.02 -0.04 -0.04 2.28 2.30 2bdhA1 PRO 198 HB3 0.18 0.06 0.03 -0.04 2.02 2.24 2bdhA1 PRO 198 HG2 0.22 -0.07 0.21 -0.04 2.03 2.35 2bdhA1 PRO 198 HG3 0.38 -0.00 0.10 -0.04 2.03 2.47 2bdhA1 PRO 198 HD2 0.05 0.26 0.39 -0.04 3.68 4.33 2bdhA1 PRO 198 HD3 0.12 0.23 0.25 -0.04 3.65 4.20 2bdhA1 LEU 199 H 0.06 0.64 0.26 -0.55 8.37 8.78 2bdhA1 LEU 199 HA -0.02 0.27 0.91 -0.75 4.35 4.76 2bdhA1 LEU 199 HB2 -0.17 -0.01 -0.27 -0.04 1.64 1.15 2bdhA1 LEU 199 HB3 -0.03 -0.19 0.03 -0.04 1.64 1.41 2bdhA1 LEU 199 HG -0.26 0.05 -0.22 -0.04 1.64 1.18 2bdhA1 LEU 199 HD13 -1.33 -0.01 -0.27 -0.04 0.93 -0.72 2bdhA1 LEU 199 HD23 -0.02 0.01 -0.34 -0.04 0.89 0.50 2bdhA1 ILE 200 H 0.02 0.77 0.34 -0.55 8.25 8.82 2bdhA1 ILE 200 HA -0.06 0.31 0.98 -0.75 4.18 4.66 2bdhA1 ILE 200 HB 0.03 -0.06 0.07 -0.04 1.89 1.89 2bdhA1 ILE 200 HG12 0.11 0.08 -0.08 -0.04 1.49 1.55 2bdhA1 ILE 200 HG13 0.21 0.01 -0.08 -0.04 1.21 1.31 2bdhA1 ILE 200 HG23 -0.16 -0.03 -0.24 -0.04 0.93 0.46 2bdhA1 ILE 200 HD13 -0.37 0.00 -0.27 -0.04 0.88 0.21 2bdhA1 CYS 201 H -0.01 0.78 0.30 -0.55 8.50 9.02 2bdhA1 CYS 201 HA 0.00 0.14 0.79 -0.75 4.58 4.76 2bdhA1 CYS 201 HB2 -0.01 -0.00 0.02 -0.04 2.97 2.93 2bdhA1 CYS 201 HB3 -0.01 0.04 -0.05 -0.04 2.97 2.91 2bdhA1 ASN 202 H 0.01 0.24 0.14 -0.55 8.53 8.38 2bdhA1 ASN 202 HA 0.02 0.06 0.35 -0.75 4.76 4.44 2bdhA1 ASN 202 HB2 0.15 0.13 0.07 -0.04 2.88 3.19 2bdhA1 ASN 202 HB3 0.09 0.03 0.18 -0.04 2.79 3.05 2bdhA1 ASN 202 HD21 -0.01 0.00 -0.07 -0.04 7.03 6.92 2bdhA1 ASN 202 HD22 0.01 0.02 -0.09 -0.04 7.74 7.64 2bdhA1 GLY 203 H -0.03 0.05 -0.24 -0.55 8.43 7.66 2bdhA1 GLY 203 HA2 -0.16 0.01 0.24 -0.51 4.01 3.59 2bdhA1 GLY 203 HA3 -0.20 0.09 0.30 -0.51 4.01 3.69 2bdhA1 TYR 208 H 0.05 0.51 -0.64 -0.55 8.29 7.66 2bdhA1 TYR 208 HA -0.18 0.28 1.00 -0.75 4.56 4.90 2bdhA1 TYR 208 HB2 -0.09 0.12 0.04 -0.04 3.06 3.08 2bdhA1 TYR 208 HB3 -0.09 -0.07 -0.07 -0.04 2.98 2.70 2bdhA1 TYR 208 HD2 -0.07 0.13 -0.17 -0.04 7.15 7.00 2bdhA1 TYR 208 HE2 -0.04 -0.01 -0.03 -0.04 6.85 6.73 2bdhA1 LEU 209 H -0.01 0.64 0.26 -0.55 8.37 8.72 2bdhA1 LEU 209 HA -0.09 0.13 0.71 -0.75 4.35 4.34 2bdhA1 LEU 209 HB2 -0.17 0.03 -0.04 -0.04 1.64 1.42 2bdhA1 LEU 209 HB3 -0.02 -0.07 0.11 -0.04 1.64 1.63 2bdhA1 LEU 209 HG 0.04 -0.02 -0.21 -0.04 1.64 1.41 2bdhA1 LEU 209 HD13 -0.02 0.04 -0.02 -0.04 0.93 0.88 2bdhA1 LEU 209 HD23 0.03 -0.00 -0.14 -0.04 0.89 0.74 2bdhA1 GLN 210 H 0.00 0.52 0.39 -0.55 8.47 8.84 2bdhA1 GLN 210 HA -0.03 0.06 0.64 -0.75 4.36 4.28 2bdhA1 GLN 210 HB2 -0.03 -0.01 0.01 -0.04 2.15 2.08 2bdhA1 GLN 210 HB3 0.04 0.03 -0.01 -0.04 2.02 2.05 2bdhA1 GLN 210 HG2 -0.26 -0.04 -0.10 -0.04 2.40 1.96 2bdhA1 GLN 210 HG3 -0.45 -0.03 -0.10 -0.04 2.39 1.78 2bdhA1 GLN 210 HE21 -0.14 0.04 -0.26 -0.04 6.97 6.58 2bdhA1 GLN 210 HE22 -0.12 -0.04 -0.14 -0.04 7.69 7.36 2bdhA1 GLY 211 H 0.11 0.38 0.24 -0.55 8.43 8.62 2bdhA1 GLY 211 HA2 0.25 0.19 0.71 -0.51 4.01 4.65 2bdhA1 GLY 211 HA3 0.44 -0.00 0.30 -0.51 4.01 4.24 2bdhA1 LEU 212 H 0.23 0.08 0.30 -0.55 8.37 8.43 2bdhA1 LEU 212 HA 0.16 0.43 0.90 -0.75 4.35 5.09 2bdhA1 LEU 212 HB2 0.13 -0.06 -0.05 -0.04 1.64 1.62 2bdhA1 LEU 212 HB3 0.12 0.13 -0.06 -0.04 1.64 1.78 2bdhA1 LEU 212 HG 0.14 -0.16 -0.33 -0.04 1.64 1.26 2bdhA1 LEU 212 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.85 2bdhA1 LEU 212 HD23 0.11 0.06 -0.21 -0.04 0.89 0.81 2bdhA1 VAL 213 H 0.17 0.59 0.03 -0.55 8.24 8.47 2bdhA1 VAL 213 HA -0.03 0.05 0.37 -0.75 4.13 3.77 2bdhA1 VAL 213 HB 0.09 -0.18 0.06 -0.04 2.12 2.05 2bdhA1 VAL 213 HG13 -0.03 -0.01 -0.30 -0.04 0.97 0.58 2bdhA1 VAL 213 HG23 0.18 0.07 -0.10 -0.04 0.95 1.06 2bdhA1 SER 214 H -0.34 0.42 0.41 -0.55 8.46 8.41 2bdhA1 SER 214 HA 0.14 0.12 1.04 -0.75 4.49 5.05 2bdhA1 SER 214 HB2 0.03 -0.05 -0.06 -0.04 3.95 3.82 2bdhA1 SER 214 HB3 -0.22 0.06 -0.10 -0.04 3.93 3.62 2bdhA1 PHE 215 H -0.49 0.45 0.27 -0.55 8.34 8.02 2bdhA1 PHE 215 HA -0.11 0.08 0.34 -0.75 4.62 4.17 2bdhA1 PHE 215 HB2 -0.10 -0.04 0.18 -0.04 3.15 3.15 2bdhA1 PHE 215 HB3 -0.15 0.15 -0.17 -0.04 3.06 2.86 2bdhA1 PHE 215 HD2 -0.08 -0.04 -0.18 -0.04 7.28 6.93 2bdhA1 PHE 215 HE2 -0.14 0.04 -0.16 -0.04 7.38 7.08 2bdhA1 PHE 215 HZ -0.26 0.03 -0.20 -0.04 7.32 6.85 2bdhA1 GLY 216 H 0.35 0.29 0.13 -0.55 8.43 8.65 2bdhA1 GLY 216 HA2 0.07 0.04 0.35 -0.51 4.01 3.96 2bdhA1 GLY 216 HA3 -0.03 0.10 0.52 -0.51 4.01 4.09 2bdhA1 LYS 217 H 0.26 0.16 0.07 -0.55 8.42 8.37 2bdhA1 LYS 217 HA 0.13 -0.00 0.45 -0.75 4.32 4.14 2bdhA1 LYS 217 HB2 0.04 0.03 0.02 -0.04 1.87 1.92 2bdhA1 LYS 217 HB3 0.04 0.09 0.01 -0.04 1.79 1.89 2bdhA1 LYS 217 HG2 0.09 -0.01 0.03 -0.04 1.46 1.53 2bdhA1 LYS 217 HG3 0.12 -0.07 0.06 -0.04 1.46 1.53 2bdhA1 LYS 217 HD2 -0.11 0.00 -0.02 -0.04 1.69 1.53 2bdhA1 LYS 217 HD3 -0.06 0.00 0.00 -0.04 1.68 1.58 2bdhA1 LYS 217 HE2 -0.23 -0.01 0.02 -0.04 2.99 2.72 2bdhA1 LYS 217 HE3 -0.80 -0.04 -0.03 -0.04 2.99 2.08 2bdhA1 ALA 218 H 0.05 0.10 0.19 -0.55 8.40 8.19 2bdhA1 ALA 218 HA 0.04 0.09 0.60 -0.75 4.34 4.31 2bdhA1 ALA 218 HB3 0.04 -0.01 0.06 -0.04 1.41 1.45 2bdhA1 PRO 219 HA 0.03 -0.02 0.37 -0.51 4.44 4.30 2bdhA1 PRO 219 HB2 0.02 0.17 0.04 -0.04 2.28 2.46 2bdhA1 PRO 219 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 2bdhA1 PRO 219 HG2 0.02 0.06 -0.10 -0.04 2.03 1.97 2bdhA1 PRO 219 HG3 0.01 0.01 0.03 -0.04 2.03 2.05 2bdhA1 PRO 219 HD2 0.01 0.11 0.30 -0.04 3.68 4.06 2bdhA1 PRO 219 HD3 0.02 0.04 0.17 -0.04 3.65 3.84 2bdhA1 CYS 220 H 0.03 0.06 0.11 -0.55 8.50 8.16 2bdhA1 CYS 220 HA 0.03 0.16 0.54 -0.75 4.58 4.55 2bdhA1 CYS 220 HB2 0.03 0.02 -0.03 -0.04 2.97 2.94 2bdhA1 CYS 220 HB3 0.02 0.07 0.01 -0.04 2.97 3.04 2bdhA1 GLY 220 H 0.02 0.08 0.08 -0.55 8.43 8.07 2bdhA1 GLY 220 HA2 0.02 -0.05 0.07 -0.51 4.01 3.55 2bdhA1 GLY 220 HA3 0.02 0.17 0.42 -0.51 4.01 4.11 2bdhA1 GLN 221 H 0.02 0.15 -0.06 -0.55 8.47 8.03 2bdhA1 GLN 221 HA 0.01 0.12 0.63 -0.75 4.36 4.37 2bdhA1 GLN 221 HB2 0.01 -0.05 -0.00 -0.04 2.15 2.07 2bdhA1 GLN 221 HB3 0.00 0.01 -0.08 -0.04 2.02 1.91 2bdhA1 GLN 221 HG2 0.01 -0.04 -0.20 -0.04 2.40 2.13 2bdhA1 GLN 221 HG3 0.02 0.20 -0.20 -0.04 2.39 2.37 2bdhA1 GLN 221 HE21 0.01 0.01 -0.51 -0.04 6.97 6.45 2bdhA1 GLN 221 HE22 0.02 0.18 -0.55 -0.04 7.69 7.29 2bdhA1 VAL 222 H 0.01 0.15 0.11 -0.55 8.24 7.96 2bdhA1 VAL 222 HA 0.01 0.14 0.32 -0.75 4.13 3.85 2bdhA1 VAL 222 HB 0.00 -0.01 0.14 -0.04 2.12 2.21 2bdhA1 VAL 222 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.74 2bdhA1 VAL 222 HG23 0.01 0.01 0.07 -0.04 0.95 1.00 2bdhA1 GLY 223 H 0.01 0.60 0.24 -0.55 8.43 8.73 2bdhA1 GLY 223 HA2 0.00 -0.03 0.39 -0.51 4.01 3.86 2bdhA1 GLY 223 HA3 -0.01 0.11 0.67 -0.51 4.01 4.27 2bdhA1 VAL 224 H 0.01 0.50 -0.26 -0.55 8.24 7.94 2bdhA1 VAL 224 HA -0.02 0.23 0.97 -0.75 4.13 4.55 2bdhA1 VAL 224 HB 0.01 -0.03 0.13 -0.04 2.12 2.20 2bdhA1 VAL 224 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.86 2bdhA1 VAL 224 HG23 -0.03 0.03 -0.28 -0.04 0.95 0.62 2bdhA1 PRO 225 HA 0.06 -0.07 0.40 -0.51 4.44 4.33 2bdhA1 PRO 225 HB2 0.09 -0.02 -0.31 -0.04 2.28 2.00 2bdhA1 PRO 225 HB3 0.07 0.10 -0.69 -0.04 2.02 1.47 2bdhA1 PRO 225 HG2 0.21 0.01 -0.11 -0.04 2.03 2.09 2bdhA1 PRO 225 HG3 0.09 -0.04 -0.16 -0.04 2.03 1.88 2bdhA1 PRO 225 HD2 0.04 0.22 0.11 -0.04 3.68 4.02 2bdhA1 PRO 225 HD3 0.04 0.10 -0.27 -0.04 3.65 3.48 2bdhA1 GLY 226 H 0.04 0.25 0.32 -0.55 8.43 8.49 2bdhA1 GLY 226 HA2 -0.16 0.12 0.73 -0.51 4.01 4.19 2bdhA1 GLY 226 HA3 -0.23 -0.05 0.39 -0.51 4.01 3.62 2bdhA1 VAL 227 H -0.73 0.64 0.36 -0.55 8.24 7.97 2bdhA1 VAL 227 HA -0.47 0.21 0.78 -0.75 4.13 3.89 2bdhA1 VAL 227 HB -1.66 -0.11 -0.04 -0.04 2.12 0.28 2bdhA1 VAL 227 HG13 -0.39 0.02 -0.13 -0.04 0.97 0.43 2bdhA1 VAL 227 HG23 -1.38 0.02 -0.16 -0.04 0.95 -0.61 2bdhA1 TYR 228 H -0.38 0.54 0.37 -0.55 8.29 8.27 2bdhA1 TYR 228 HA -0.18 0.14 1.03 -0.75 4.56 4.80 2bdhA1 TYR 228 HB2 -1.06 0.01 -0.11 -0.04 3.06 1.86 2bdhA1 TYR 228 HB3 -0.16 -0.09 -0.02 -0.04 2.98 2.67 2bdhA1 TYR 228 HD2 -0.37 0.07 -0.44 -0.04 7.15 6.38 2bdhA1 TYR 228 HE2 -0.10 0.04 -0.18 -0.04 6.85 6.56 2bdhA1 THR 229 H 0.16 0.36 0.32 -0.55 8.28 8.57 2bdhA1 THR 229 HA 0.17 0.24 0.70 -0.75 4.39 4.75 2bdhA1 THR 229 HB 0.17 -0.14 0.16 -0.04 4.32 4.47 2bdhA1 THR 229 HG23 0.14 -0.02 -0.29 -0.04 1.22 1.02 2bdhA1 ASN 230 H 0.30 0.57 -0.09 -0.55 8.53 8.76 2bdhA1 ASN 230 HA 0.32 0.12 0.38 -0.75 4.76 4.83 2bdhA1 ASN 230 HB2 0.20 0.02 -0.30 -0.04 2.88 2.76 2bdhA1 ASN 230 HB3 0.05 -0.07 0.22 -0.04 2.79 2.95 2bdhA1 ASN 230 HD21 -0.01 -0.10 0.04 -0.04 7.03 6.92 2bdhA1 ASN 230 HD22 0.04 0.55 0.19 -0.04 7.74 8.48 2bdhA1 LEU 231 H 0.24 0.61 0.32 -0.55 8.37 9.00 2bdhA1 LEU 231 HA 0.42 -0.03 0.16 -0.75 4.35 4.15 2bdhA1 LEU 231 HB2 0.11 0.22 0.01 -0.04 1.64 1.94 2bdhA1 LEU 231 HB3 0.16 -0.07 -0.04 -0.04 1.64 1.65 2bdhA1 LEU 231 HG 0.20 0.16 0.05 -0.04 1.64 2.01 2bdhA1 LEU 231 HD13 0.11 0.01 -0.33 -0.04 0.93 0.68 2bdhA1 LEU 231 HD23 0.19 -0.04 -0.16 -0.04 0.89 0.84 2bdhA1 CYS 232 H 0.01 0.16 -0.29 -0.55 8.50 7.83 2bdhA1 CYS 232 HA -0.01 0.22 0.30 -0.75 4.58 4.34 2bdhA1 CYS 232 HB2 -0.08 0.03 -0.24 -0.04 2.97 2.63 2bdhA1 CYS 232 HB3 -0.09 0.11 -0.01 -0.04 2.97 2.93 2bdhA1 LYS 233 H -0.10 0.61 -0.38 -0.55 8.42 7.99 2bdhA1 LYS 233 HA -0.20 0.11 0.63 -0.75 4.32 4.10 2bdhA1 LYS 233 HB2 -0.72 0.09 0.05 -0.04 1.87 1.25 2bdhA1 LYS 233 HB3 -0.48 -0.06 0.14 -0.04 1.79 1.34 2bdhA1 LYS 233 HG2 -0.15 -0.11 -0.11 -0.04 1.46 1.05 2bdhA1 LYS 233 HG3 -0.15 0.09 0.06 -0.04 1.46 1.42 2bdhA1 LYS 233 HD2 -0.15 0.06 -0.04 -0.04 1.69 1.52 2bdhA1 LYS 233 HD3 -0.20 -0.04 0.01 -0.04 1.68 1.41 2bdhA1 LYS 233 HE2 -0.09 -0.03 0.00 -0.04 2.99 2.83 2bdhA1 LYS 233 HE3 -0.11 0.01 -0.05 -0.04 2.99 2.80 2bdhA1 PHE 234 H 0.08 0.65 -0.26 -0.55 8.34 8.25 2bdhA1 PHE 234 HA 0.18 0.10 0.76 -0.75 4.62 4.91 2bdhA1 PHE 234 HB2 0.17 0.11 -0.03 -0.04 3.15 3.36 2bdhA1 PHE 234 HB3 0.35 -0.10 0.09 -0.04 3.06 3.36 2bdhA1 PHE 234 HD2 0.09 -0.02 -0.17 -0.04 7.28 7.13 2bdhA1 PHE 234 HE2 -0.19 -0.01 -0.09 -0.04 7.38 7.04 2bdhA1 PHE 234 HZ -0.17 -0.09 -0.01 -0.04 7.32 7.00 2bdhA1 THR 235 H 0.10 0.31 -0.00 -0.55 8.28 8.14 2bdhA1 THR 235 HA 0.11 0.05 0.38 -0.75 4.39 4.18 2bdhA1 THR 235 HB 0.02 -0.01 0.01 -0.04 4.32 4.30 2bdhA1 THR 235 HG23 0.03 0.03 0.02 -0.04 1.22 1.26 2bdhA1 GLU 236 H 0.10 0.12 -0.28 -0.55 8.60 8.00 2bdhA1 GLU 236 HA 0.03 0.11 0.44 -0.75 4.29 4.12 2bdhA1 GLU 236 HB2 0.05 0.03 0.05 -0.04 2.09 2.17 2bdhA1 GLU 236 HB3 0.11 0.01 -0.02 -0.04 1.99 2.05 2bdhA1 GLU 236 HG2 0.05 -0.00 -0.07 -0.04 2.34 2.27 2bdhA1 GLU 236 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 2bdhA1 TRP 237 H 0.36 0.09 -0.28 -0.55 7.97 7.59 2bdhA1 TRP 237 HA 0.00 0.08 0.42 -0.75 4.62 4.38 2bdhA1 TRP 237 HB2 0.15 -0.01 0.07 -0.04 3.23 3.40 2bdhA1 TRP 237 HB3 0.21 0.06 0.12 -0.04 3.23 3.59 2bdhA1 TRP 237 HD1 -0.07 0.00 -0.00 -0.04 7.22 7.11 2bdhA1 TRP 237 HE1 -0.17 0.03 -0.03 -0.04 10.20 9.99 2bdhA1 TRP 237 HE3 0.05 0.03 -0.15 -0.04 7.59 7.47 2bdhA1 TRP 237 HZ2 -0.10 0.08 -0.24 -0.04 7.44 7.14 2bdhA1 TRP 237 HZ3 -0.04 -0.04 -0.19 -0.04 7.13 6.82 2bdhA1 TRP 237 HH2 -0.02 0.10 -0.16 -0.04 7.19 7.06 2bdhA1 ILE 238 H 0.28 0.71 -0.02 -0.55 8.25 8.67 2bdhA1 ILE 238 HA -0.57 0.02 0.33 -0.75 4.18 3.20 2bdhA1 ILE 238 HB 0.04 0.06 0.08 -0.04 1.89 2.03 2bdhA1 ILE 238 HG12 0.27 -0.04 -0.06 -0.04 1.49 1.61 2bdhA1 ILE 238 HG13 0.50 0.08 0.01 -0.04 1.21 1.76 2bdhA1 ILE 238 HG23 -0.12 -0.01 -0.16 -0.04 0.93 0.61 2bdhA1 ILE 238 HD13 0.20 -0.01 -0.13 -0.04 0.88 0.90 2bdhA1 GLU 239 H -0.09 0.40 -0.22 -0.55 8.60 8.14 2bdhA1 GLU 239 HA -0.22 0.00 0.35 -0.75 4.29 3.67 2bdhA1 GLU 239 HB2 -0.07 0.01 0.13 -0.04 2.09 2.11 2bdhA1 GLU 239 HB3 -0.07 0.09 0.18 -0.04 1.99 2.15 2bdhA1 GLU 239 HG2 -0.05 -0.02 -0.01 -0.04 2.34 2.21 2bdhA1 GLU 239 HG3 -0.10 0.05 -0.25 -0.04 2.34 2.01 2bdhA1 LYS 240 H -0.16 0.49 -0.13 -0.55 8.42 8.07 2bdhA1 LYS 240 HA -0.15 0.01 0.32 -0.75 4.32 3.75 2bdhA1 LYS 240 HB2 -0.07 0.00 0.14 -0.04 1.87 1.90 2bdhA1 LYS 240 HB3 -0.20 0.05 0.17 -0.04 1.79 1.77 2bdhA1 LYS 240 HG2 -0.15 0.04 -0.26 -0.04 1.46 1.05 2bdhA1 LYS 240 HG3 -0.07 -0.03 0.02 -0.04 1.46 1.34 2bdhA1 LYS 240 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 2bdhA1 LYS 240 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.61 2bdhA1 LYS 240 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.89 2bdhA1 LYS 240 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2bdhA1 THR 241 H -0.62 0.50 -0.42 -0.55 8.28 7.20 2bdhA1 THR 241 HA -0.41 -0.01 0.30 -0.75 4.39 3.53 2bdhA1 THR 241 HB -1.01 0.10 0.09 -0.04 4.32 3.46 2bdhA1 THR 241 HG23 -0.49 -0.04 -0.12 -0.04 1.22 0.53 2bdhA1 VAL 242 H -0.65 0.52 -0.08 -0.55 8.24 7.48 2bdhA1 VAL 242 HA -1.46 -0.00 0.46 -0.75 4.13 2.37 2bdhA1 VAL 242 HB -0.57 0.08 0.12 -0.04 2.12 1.71 2bdhA1 VAL 242 HG13 -0.98 -0.04 -0.11 -0.04 0.97 -0.20 2bdhA1 VAL 242 HG23 -1.31 0.05 -0.04 -0.04 0.95 -0.39 2bdhA1 GLN 243 H -0.30 0.63 -0.11 -0.55 8.47 8.14 2bdhA1 GLN 243 HA -0.10 0.05 0.71 -0.75 4.36 4.26 2bdhA1 GLN 243 HB2 -0.13 0.08 0.09 -0.04 2.15 2.15 2bdhA1 GLN 243 HB3 -0.08 -0.03 0.11 -0.04 2.02 1.98 2bdhA1 GLN 243 HG2 -0.05 -0.05 -0.01 -0.04 2.40 2.24 2bdhA1 GLN 243 HG3 -0.04 -0.01 -0.01 -0.04 2.39 2.29 2bdhA1 GLN 243 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.82 2bdhA1 GLN 243 HE22 -0.05 -0.02 -0.02 -0.04 7.69 7.55 2bdhA1 ALA 244 H -0.04 0.22 -0.06 -0.55 8.40 7.97 2bdhA1 ALA 244 HA -0.04 0.11 0.41 -0.75 4.34 4.08 2bdhA1 ALA 244 HB3 -0.05 0.07 -0.09 -0.04 1.41 1.30