============================================================================= 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. TRP 10 1.040 13.248 -9.742 -4.933 -99.200 -91.000 TRP6 10 1.020 12.524 -11.199 -6.635 -99.200 -91.000 PHE 24 1.000 4.120 10.077 4.722 -99.200 -91.000 TRP 35 1.040 -0.750 1.407 -1.811 -99.200 -91.000 TRP6 35 1.020 1.485 1.094 -2.395 -99.200 -91.000 PHE 47 1.000 -8.770 2.813 2.376 -99.200 -91.000 PHE 54 1.000 -12.076 1.401 -5.948 -99.200 -91.000 TYR 60 0.840 -1.883 -5.835 -2.078 -99.200 -91.000 PHE 63 1.000 -4.424 0.514 9.549 -99.200 -91.000 HIS 72 0.900 -3.943 -16.786 5.454 -99.200 -91.000 TYR 81 0.840 -0.287 -4.054 -6.206 -99.200 -91.000 TYR 86 0.840 -4.715 10.443 -7.246 -99.200 -91.000 PHE 98 1.000 6.364 1.084 -3.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cdbA9 LYS 1 HA 0.00 -0.12 0.23 -0.75 4.32 3.68 1cdbA9 LYS 1 HB2 0.00 -0.03 0.05 -0.04 1.87 1.85 1cdbA9 LYS 1 HB3 0.00 -0.02 0.03 -0.04 1.79 1.75 1cdbA9 LYS 1 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 1cdbA9 LYS 1 HG3 0.00 0.14 -0.09 -0.04 1.46 1.47 1cdbA9 LYS 1 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 1cdbA9 LYS 1 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1cdbA9 LYS 1 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 1cdbA9 LYS 1 HE3 0.01 -0.03 0.06 -0.04 2.99 2.99 1cdbA9 GLU 2 H 0.00 0.03 0.08 -0.55 8.60 8.17 1cdbA9 GLU 2 HA 0.00 0.03 0.47 -0.75 4.29 4.04 1cdbA9 GLU 2 HB2 0.00 -0.03 0.11 -0.04 2.09 2.14 1cdbA9 GLU 2 HB3 0.00 0.00 0.05 -0.04 1.99 2.01 1cdbA9 GLU 2 HG2 0.00 0.16 0.01 -0.04 2.34 2.47 1cdbA9 GLU 2 HG3 0.00 -0.04 0.09 -0.04 2.34 2.34 1cdbA9 ILE 3 H 0.00 0.05 0.16 -0.55 8.25 7.92 1cdbA9 ILE 3 HA -0.00 0.03 0.44 -0.75 4.18 3.89 1cdbA9 ILE 3 HB -0.00 -0.02 0.15 -0.04 1.89 1.98 1cdbA9 ILE 3 HG12 0.00 0.02 0.06 -0.04 1.49 1.53 1cdbA9 ILE 3 HG13 0.00 -0.00 0.12 -0.04 1.21 1.28 1cdbA9 ILE 3 HG23 -0.00 0.03 0.01 -0.04 0.93 0.92 1cdbA9 ILE 3 HD13 0.00 -0.01 0.05 -0.04 0.88 0.88 1cdbA9 THR 4 H -0.01 0.04 0.18 -0.55 8.28 7.94 1cdbA9 THR 4 HA -0.01 0.11 0.29 -0.75 4.39 4.02 1cdbA9 THR 4 HB -0.02 -0.07 0.03 -0.04 4.32 4.22 1cdbA9 THR 4 HG23 -0.03 -0.01 0.06 -0.04 1.22 1.20 1cdbA9 ASN 5 H -0.04 0.13 0.12 -0.55 8.53 8.19 1cdbA9 ASN 5 HA -0.04 0.21 0.81 -0.75 4.76 4.99 1cdbA9 ASN 5 HB2 -0.04 -0.02 0.21 -0.04 2.88 2.98 1cdbA9 ASN 5 HB3 -0.04 0.01 0.14 -0.04 2.79 2.86 1cdbA9 ASN 5 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.94 1cdbA9 ASN 5 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1cdbA9 ALA 6 H -0.06 0.17 -0.20 -0.55 8.40 7.76 1cdbA9 ALA 6 HA -0.19 0.14 0.51 -0.75 4.34 4.05 1cdbA9 ALA 6 HB3 -0.05 0.00 -0.02 -0.04 1.41 1.31 1cdbA9 LEU 7 H -0.26 0.42 0.16 -0.55 8.37 8.13 1cdbA9 LEU 7 HA -0.05 0.12 0.63 -0.75 4.35 4.29 1cdbA9 LEU 7 HB2 -0.14 -0.09 0.19 -0.04 1.64 1.56 1cdbA9 LEU 7 HB3 -0.01 0.02 -0.06 -0.04 1.64 1.55 1cdbA9 LEU 7 HG -0.36 0.19 0.13 -0.04 1.64 1.56 1cdbA9 LEU 7 HD13 0.06 -0.02 0.03 -0.04 0.93 0.96 1cdbA9 LEU 7 HD23 -0.04 -0.00 -0.13 -0.04 0.89 0.67 1cdbA9 GLU 8 H 0.02 0.21 0.12 -0.55 8.60 8.40 1cdbA9 GLU 8 HA -0.17 0.08 0.73 -0.75 4.29 4.17 1cdbA9 GLU 8 HB2 0.09 0.01 0.03 -0.04 2.09 2.18 1cdbA9 GLU 8 HB3 0.07 0.02 0.06 -0.04 1.99 2.09 1cdbA9 GLU 8 HG2 0.36 -0.01 0.12 -0.04 2.34 2.76 1cdbA9 GLU 8 HG3 0.37 0.00 0.03 -0.04 2.34 2.70 1cdbA9 THR 9 H -0.37 0.43 0.19 -0.55 8.28 7.98 1cdbA9 THR 9 HA 0.00 0.09 0.59 -0.75 4.39 4.31 1cdbA9 THR 9 HB -0.04 0.08 0.04 -0.04 4.32 4.36 1cdbA9 THR 9 HG23 0.07 0.00 -0.07 -0.04 1.22 1.18 1cdbA9 TRP 10 H 0.18 0.19 0.19 -0.55 7.97 7.98 1cdbA9 TRP 10 HA 0.02 0.27 0.68 -0.75 4.62 4.84 1cdbA9 TRP 10 HB2 0.02 -0.01 0.10 -0.04 3.23 3.29 1cdbA9 TRP 10 HB3 0.01 0.02 -0.01 -0.04 3.23 3.21 1cdbA9 TRP 10 HD1 0.02 0.10 -0.09 -0.04 7.22 7.21 1cdbA9 TRP 10 HE1 0.01 -0.01 -0.09 -0.04 10.20 10.08 1cdbA9 TRP 10 HE3 0.01 -0.00 -0.25 -0.04 7.59 7.31 1cdbA9 TRP 10 HZ2 0.01 -0.01 -0.07 -0.04 7.44 7.33 1cdbA9 TRP 10 HZ3 0.01 0.20 -0.34 -0.04 7.13 6.96 1cdbA9 TRP 10 HH2 0.01 -0.01 -0.09 -0.04 7.19 7.06 1cdbA9 GLY 11 H 0.19 0.34 0.20 -0.55 8.43 8.62 1cdbA9 GLY 11 HA2 0.10 0.18 0.64 -0.51 4.01 4.42 1cdbA9 GLY 11 HA3 0.06 -0.02 0.30 -0.51 4.01 3.85 1cdbA9 ALA 12 H 0.04 0.28 0.06 -0.55 8.40 8.24 1cdbA9 ALA 12 HA 0.07 0.03 0.71 -0.75 4.34 4.39 1cdbA9 ALA 12 HB3 0.04 0.05 -0.13 -0.04 1.41 1.33 1cdbA9 LEU 13 H 0.04 0.14 0.06 -0.55 8.37 8.06 1cdbA9 LEU 13 HA 0.02 -0.07 0.25 -0.75 4.35 3.80 1cdbA9 LEU 13 HB2 0.02 -0.14 -0.03 -0.04 1.64 1.45 1cdbA9 LEU 13 HB3 0.03 0.02 0.12 -0.04 1.64 1.77 1cdbA9 LEU 13 HG 0.02 0.07 -0.02 -0.04 1.64 1.67 1cdbA9 LEU 13 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 1cdbA9 LEU 13 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 1cdbA9 GLY 14 H 0.02 0.09 -0.19 -0.55 8.43 7.81 1cdbA9 GLY 14 HA2 0.04 0.11 0.40 -0.51 4.01 4.05 1cdbA9 GLY 14 HA3 0.03 0.12 0.75 -0.51 4.01 4.39 1cdbA9 GLN 15 H 0.00 -0.09 0.24 -0.55 8.47 8.07 1cdbA9 GLN 15 HA -0.02 0.15 0.76 -0.75 4.36 4.49 1cdbA9 GLN 15 HB2 0.00 0.12 -0.31 -0.04 2.15 1.93 1cdbA9 GLN 15 HB3 -0.01 -0.04 -0.02 -0.04 2.02 1.91 1cdbA9 GLN 15 HG2 -0.02 0.04 -0.30 -0.04 2.40 2.08 1cdbA9 GLN 15 HG3 -0.01 0.03 0.03 -0.04 2.39 2.40 1cdbA9 GLN 15 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.92 1cdbA9 GLN 15 HE22 0.01 0.06 -0.04 -0.04 7.69 7.68 1cdbA9 ASP 16 H -0.07 0.23 0.18 -0.55 8.40 8.19 1cdbA9 ASP 16 HA -0.10 0.30 0.92 -0.75 4.63 4.99 1cdbA9 ASP 16 HB2 -0.20 -0.09 0.12 -0.04 2.71 2.50 1cdbA9 ASP 16 HB3 -0.10 -0.01 0.19 -0.04 2.70 2.74 1cdbA9 ILE 17 H -0.06 0.52 0.28 -0.55 8.25 8.44 1cdbA9 ILE 17 HA -0.06 0.10 0.59 -0.75 4.18 4.05 1cdbA9 ILE 17 HB -0.03 -0.10 -0.37 -0.04 1.89 1.34 1cdbA9 ILE 17 HG12 -0.03 0.12 0.12 -0.04 1.49 1.67 1cdbA9 ILE 17 HG13 -0.01 -0.01 -0.01 -0.04 1.21 1.14 1cdbA9 ILE 17 HG23 -0.04 0.01 -0.11 -0.04 0.93 0.76 1cdbA9 ILE 17 HD13 -0.03 0.01 0.11 -0.04 0.88 0.93 1cdbA9 ASN 18 H -0.09 0.22 0.17 -0.55 8.53 8.29 1cdbA9 ASN 18 HA -0.19 0.17 0.91 -0.75 4.76 4.90 1cdbA9 ASN 18 HB2 -0.13 -0.05 0.01 -0.04 2.88 2.67 1cdbA9 ASN 18 HB3 -0.19 0.04 0.01 -0.04 2.79 2.60 1cdbA9 ASN 18 HD21 -0.16 -0.02 -0.07 -0.04 7.03 6.75 1cdbA9 ASN 18 HD22 -0.14 -0.01 -0.06 -0.04 7.74 7.49 1cdbA9 LEU 19 H -0.46 0.20 0.10 -0.55 8.37 7.66 1cdbA9 LEU 19 HA -0.44 0.16 0.83 -0.75 4.35 4.15 1cdbA9 LEU 19 HB2 -1.51 -0.02 -0.01 -0.04 1.64 0.06 1cdbA9 LEU 19 HB3 -1.93 0.04 -0.10 -0.04 1.64 -0.39 1cdbA9 LEU 19 HG -0.82 -0.04 -0.18 -0.04 1.64 0.56 1cdbA9 LEU 19 HD13 -1.59 0.00 -0.13 -0.04 0.93 -0.83 1cdbA9 LEU 19 HD23 -0.35 0.04 -0.14 -0.04 0.89 0.40 1cdbA9 ASP 20 H -0.14 0.32 0.04 -0.55 8.40 8.07 1cdbA9 ASP 20 HA 0.02 0.16 0.67 -0.75 4.63 4.72 1cdbA9 ASP 20 HB2 -0.09 -0.02 -0.30 -0.04 2.71 2.26 1cdbA9 ASP 20 HB3 -0.04 0.00 -0.07 -0.04 2.70 2.56 1cdbA9 ILE 21 H 0.13 0.27 0.06 -0.55 8.25 8.16 1cdbA9 ILE 21 HA 0.20 0.17 0.80 -0.75 4.18 4.60 1cdbA9 ILE 21 HB 0.37 -0.04 -0.23 -0.04 1.89 1.95 1cdbA9 ILE 21 HG12 0.38 -0.08 -0.06 -0.04 1.49 1.69 1cdbA9 ILE 21 HG13 0.23 0.30 -0.12 -0.04 1.21 1.58 1cdbA9 ILE 21 HG23 0.16 -0.01 -0.07 -0.04 0.93 0.97 1cdbA9 ILE 21 HD13 0.28 -0.01 0.05 -0.04 0.88 1.15 1cdbA9 PRO 22 HA 0.23 0.11 0.58 -0.51 4.44 4.85 1cdbA9 PRO 22 HB2 0.01 -0.06 0.13 -0.04 2.28 2.32 1cdbA9 PRO 22 HB3 0.05 0.02 0.07 -0.04 2.02 2.12 1cdbA9 PRO 22 HG2 0.07 0.05 -0.01 -0.04 2.03 2.10 1cdbA9 PRO 22 HG3 0.06 0.03 0.02 -0.04 2.03 2.10 1cdbA9 PRO 22 HD2 0.14 0.14 0.17 -0.04 3.68 4.08 1cdbA9 PRO 22 HD3 0.11 0.11 0.00 -0.04 3.65 3.83 1cdbA9 SER 23 H -0.06 0.05 0.10 -0.55 8.46 8.01 1cdbA9 SER 23 HA -0.02 -0.03 0.33 -0.75 4.49 4.01 1cdbA9 SER 23 HB2 0.04 -0.05 -0.08 -0.04 3.95 3.82 1cdbA9 SER 23 HB3 0.08 0.19 0.25 -0.04 3.93 4.41 1cdbA9 PHE 24 H -0.25 0.16 0.07 -0.55 8.34 7.78 1cdbA9 PHE 24 HA 0.01 0.09 0.50 -0.75 4.62 4.47 1cdbA9 PHE 24 HB2 0.00 -0.00 -0.02 -0.04 3.15 3.09 1cdbA9 PHE 24 HB3 0.01 0.17 -0.13 -0.04 3.06 3.07 1cdbA9 PHE 24 HD2 0.02 0.06 -0.34 -0.04 7.28 6.98 1cdbA9 PHE 24 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 1cdbA9 PHE 24 HZ 0.02 0.01 -0.04 -0.04 7.32 7.26 1cdbA9 GLN 25 H 0.10 0.16 0.07 -0.55 8.47 8.26 1cdbA9 GLN 25 HA -0.03 0.03 0.53 -0.75 4.36 4.13 1cdbA9 GLN 25 HB2 0.02 -0.01 0.06 -0.04 2.15 2.19 1cdbA9 GLN 25 HB3 0.05 -0.00 0.10 -0.04 2.02 2.12 1cdbA9 GLN 25 HG2 0.02 -0.01 -0.02 -0.04 2.40 2.34 1cdbA9 GLN 25 HG3 0.02 0.10 -0.22 -0.04 2.39 2.26 1cdbA9 GLN 25 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 1cdbA9 GLN 25 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 1cdbA9 MET 26 H -0.02 0.12 0.20 -0.55 8.47 8.22 1cdbA9 MET 26 HA 0.10 0.01 0.54 -0.75 4.52 4.42 1cdbA9 MET 26 HB2 0.04 -0.04 0.06 -0.04 2.15 2.17 1cdbA9 MET 26 HB3 -0.01 0.05 0.12 -0.04 2.03 2.15 1cdbA9 MET 26 HG2 0.00 0.02 -0.00 -0.04 2.63 2.61 1cdbA9 MET 26 HG3 -0.01 0.02 0.02 -0.04 2.56 2.55 1cdbA9 MET 26 HE3 -0.02 0.01 0.03 -0.04 2.10 2.08 1cdbA9 SER 27 H 0.06 -0.04 0.21 -0.55 8.46 8.15 1cdbA9 SER 27 HA 0.03 0.23 0.81 -0.75 4.49 4.81 1cdbA9 SER 27 HB2 0.04 -0.07 0.01 -0.04 3.95 3.89 1cdbA9 SER 27 HB3 0.03 0.02 0.01 -0.04 3.93 3.94 1cdbA9 ASP 28 H 0.04 -0.01 0.13 -0.55 8.40 8.02 1cdbA9 ASP 28 HA 0.03 0.02 0.31 -0.75 4.63 4.23 1cdbA9 ASP 28 HB2 0.02 -0.04 -0.12 -0.04 2.71 2.53 1cdbA9 ASP 28 HB3 0.02 0.16 0.23 -0.04 2.70 3.06 1cdbA9 ASP 29 H 0.03 0.06 -0.29 -0.55 8.40 7.65 1cdbA9 ASP 29 HA 0.02 0.11 0.34 -0.75 4.63 4.34 1cdbA9 ASP 29 HB2 0.01 0.17 -0.03 -0.04 2.71 2.82 1cdbA9 ASP 29 HB3 0.02 -0.01 0.11 -0.04 2.70 2.78 1cdbA9 ILE 30 H 0.02 0.33 -0.06 -0.55 8.25 7.99 1cdbA9 ILE 30 HA 0.01 0.06 0.78 -0.75 4.18 4.27 1cdbA9 ILE 30 HB 0.02 0.02 0.08 -0.04 1.89 1.97 1cdbA9 ILE 30 HG12 0.03 0.14 -0.11 -0.04 1.49 1.50 1cdbA9 ILE 30 HG13 0.04 -0.37 -0.37 -0.04 1.21 0.47 1cdbA9 ILE 30 HG23 -0.03 0.04 -0.13 -0.04 0.93 0.77 1cdbA9 ILE 30 HD13 0.08 0.02 0.02 -0.04 0.88 0.97 1cdbA9 ASP 31 H 0.01 0.12 0.08 -0.55 8.40 8.06 1cdbA9 ASP 31 HA 0.01 0.16 0.78 -0.75 4.63 4.83 1cdbA9 ASP 31 HB2 0.02 -0.13 -0.18 -0.04 2.71 2.37 1cdbA9 ASP 31 HB3 0.01 0.10 -0.11 -0.04 2.70 2.66 1cdbA9 ASP 32 H 0.02 0.24 0.14 -0.55 8.40 8.26 1cdbA9 ASP 32 HA 0.00 0.03 -0.02 -0.75 4.63 3.89 1cdbA9 ASP 32 HB2 0.01 -0.30 0.18 -0.04 2.71 2.56 1cdbA9 ASP 32 HB3 -0.02 0.20 0.19 -0.04 2.70 3.03 1cdbA9 ILE 33 H 0.02 0.09 0.10 -0.55 8.25 7.91 1cdbA9 ILE 33 HA -0.20 0.10 0.92 -0.75 4.18 4.25 1cdbA9 ILE 33 HB -0.02 -0.03 0.11 -0.04 1.89 1.92 1cdbA9 ILE 33 HG12 -0.14 -0.03 -0.14 -0.04 1.49 1.14 1cdbA9 ILE 33 HG13 -0.05 0.12 -0.60 -0.04 1.21 0.65 1cdbA9 ILE 33 HG23 -0.12 -0.03 -0.12 -0.04 0.93 0.62 1cdbA9 ILE 33 HD13 -0.07 -0.01 -0.08 -0.04 0.88 0.68 1cdbA9 LYS 34 H -0.38 0.55 0.33 -0.55 8.42 8.36 1cdbA9 LYS 34 HA -0.10 0.11 0.87 -0.75 4.32 4.44 1cdbA9 LYS 34 HB2 -0.31 -0.02 0.05 -0.04 1.87 1.54 1cdbA9 LYS 34 HB3 -0.50 0.16 0.21 -0.04 1.79 1.62 1cdbA9 LYS 34 HG2 -0.13 -0.07 -0.21 -0.04 1.46 1.02 1cdbA9 LYS 34 HG3 -0.07 0.13 0.00 -0.04 1.46 1.48 1cdbA9 LYS 34 HD2 -0.06 0.05 -0.06 -0.04 1.69 1.58 1cdbA9 LYS 34 HD3 -0.23 -0.04 -0.07 -0.04 1.68 1.30 1cdbA9 LYS 34 HE2 0.06 -0.05 -0.12 -0.04 2.99 2.83 1cdbA9 LYS 34 HE3 0.08 0.01 -0.11 -0.04 2.99 2.93 1cdbA9 TRP 35 H 0.12 0.64 0.37 -0.55 7.97 8.55 1cdbA9 TRP 35 HA 0.01 0.16 0.79 -0.75 4.62 4.82 1cdbA9 TRP 35 HB2 -0.17 0.03 0.12 -0.04 3.23 3.17 1cdbA9 TRP 35 HB3 -0.10 -0.05 -0.01 -0.04 3.23 3.03 1cdbA9 TRP 35 HD1 -0.23 0.06 -0.26 -0.04 7.22 6.75 1cdbA9 TRP 35 HE1 -0.26 0.04 -0.30 -0.04 10.20 9.64 1cdbA9 TRP 35 HE3 0.07 -0.01 -0.19 -0.04 7.59 7.42 1cdbA9 TRP 35 HZ2 -0.42 0.01 -0.29 -0.04 7.44 6.70 1cdbA9 TRP 35 HZ3 -0.21 -0.05 -0.23 -0.04 7.13 6.60 1cdbA9 TRP 35 HH2 -1.97 0.02 -0.18 -0.04 7.19 5.01 1cdbA9 GLU 36 H 0.31 0.54 0.29 -0.55 8.60 9.19 1cdbA9 GLU 36 HA 0.22 -0.01 0.80 -0.75 4.29 4.55 1cdbA9 GLU 36 HB2 0.09 0.02 -0.22 -0.04 2.09 1.93 1cdbA9 GLU 36 HB3 0.07 0.09 -0.01 -0.04 1.99 2.11 1cdbA9 GLU 36 HG2 0.10 -0.10 -0.44 -0.04 2.34 1.86 1cdbA9 GLU 36 HG3 0.09 0.03 -0.17 -0.04 2.34 2.25 1cdbA9 LYS 37 H 0.09 0.60 0.24 -0.55 8.42 8.80 1cdbA9 LYS 37 HA -0.20 0.15 0.43 -0.75 4.32 3.94 1cdbA9 LYS 37 HB2 -0.28 0.16 0.19 -0.04 1.87 1.89 1cdbA9 LYS 37 HB3 -0.10 0.06 0.18 -0.04 1.79 1.88 1cdbA9 LYS 37 HG2 0.01 0.09 0.15 -0.04 1.46 1.66 1cdbA9 LYS 37 HG3 -0.04 -0.26 -0.13 -0.04 1.46 0.99 1cdbA9 LYS 37 HD2 -0.08 0.00 0.05 -0.04 1.69 1.62 1cdbA9 LYS 37 HD3 0.00 0.11 0.02 -0.04 1.68 1.77 1cdbA9 LYS 37 HE2 -0.02 -0.28 0.00 -0.04 2.99 2.66 1cdbA9 LYS 37 HE3 -0.01 0.07 -0.00 -0.04 2.99 3.00 1cdbA9 THR 38 H -0.09 0.16 -0.07 -0.55 8.28 7.73 1cdbA9 THR 38 HA 0.00 0.16 0.45 -0.75 4.39 4.25 1cdbA9 THR 38 HB 0.00 0.05 0.02 -0.04 4.32 4.35 1cdbA9 THR 38 HG23 0.03 0.00 -0.13 -0.04 1.22 1.08 1cdbA9 SER 39 H -0.06 0.02 -0.07 -0.55 8.46 7.81 1cdbA9 SER 39 HA -0.02 0.10 0.29 -0.75 4.49 4.11 1cdbA9 SER 39 HB2 -0.05 -0.03 0.13 -0.04 3.95 3.96 1cdbA9 SER 39 HB3 -0.04 -0.07 0.14 -0.04 3.93 3.92 1cdbA9 ASP 40 H -0.02 0.01 -0.05 -0.55 8.40 7.79 1cdbA9 ASP 40 HA 0.00 0.18 0.77 -0.75 4.63 4.82 1cdbA9 ASP 40 HB2 -0.00 -0.05 0.02 -0.04 2.71 2.63 1cdbA9 ASP 40 HB3 0.01 -0.03 -0.11 -0.04 2.70 2.53 1cdbA9 LYS 41 H -0.00 -0.02 -0.43 -0.55 8.42 7.42 1cdbA9 LYS 41 HA 0.02 0.17 0.34 -0.75 4.32 4.09 1cdbA9 LYS 41 HB2 0.01 0.04 -0.05 -0.04 1.87 1.84 1cdbA9 LYS 41 HB3 0.02 0.10 0.37 -0.04 1.79 2.25 1cdbA9 LYS 41 HG2 0.03 -0.06 -0.09 -0.04 1.46 1.31 1cdbA9 LYS 41 HG3 0.03 -0.01 -0.05 -0.04 1.46 1.39 1cdbA9 LYS 41 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 1cdbA9 LYS 41 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.58 1cdbA9 LYS 41 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 1cdbA9 LYS 41 HE3 0.01 0.06 -0.03 -0.04 2.99 2.99 1cdbA9 LYS 42 H 0.04 0.25 0.13 -0.55 8.42 8.29 1cdbA9 LYS 42 HA 0.06 0.13 0.63 -0.75 4.32 4.39 1cdbA9 LYS 42 HB2 0.03 0.09 -0.39 -0.04 1.87 1.56 1cdbA9 LYS 42 HB3 0.04 -0.09 -0.05 -0.04 1.79 1.65 1cdbA9 LYS 42 HG2 0.07 0.09 -0.24 -0.04 1.46 1.35 1cdbA9 LYS 42 HG3 0.04 0.04 0.01 -0.04 1.46 1.51 1cdbA9 LYS 42 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.59 1cdbA9 LYS 42 HD3 0.04 -0.05 -0.10 -0.04 1.68 1.53 1cdbA9 LYS 42 HE2 0.04 0.07 -0.06 -0.04 2.99 3.00 1cdbA9 LYS 42 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1cdbA9 LYS 43 H 0.10 0.20 0.07 -0.55 8.42 8.25 1cdbA9 LYS 43 HA 0.17 -0.05 0.55 -0.75 4.32 4.23 1cdbA9 LYS 43 HB2 0.21 0.08 -0.09 -0.04 1.87 2.03 1cdbA9 LYS 43 HB3 0.14 -0.03 0.02 -0.04 1.79 1.88 1cdbA9 LYS 43 HG2 0.14 -0.05 0.08 -0.04 1.46 1.59 1cdbA9 LYS 43 HG3 0.27 0.07 -0.01 -0.04 1.46 1.75 1cdbA9 LYS 43 HD2 0.31 0.04 -0.09 -0.04 1.69 1.91 1cdbA9 LYS 43 HD3 0.16 -0.02 -0.04 -0.04 1.68 1.74 1cdbA9 LYS 43 HE2 0.16 0.02 -0.04 -0.04 2.99 3.10 1cdbA9 LYS 43 HE3 0.20 0.03 -0.04 -0.04 2.99 3.14 1cdbA9 ILE 44 H 0.25 0.11 0.43 -0.55 8.25 8.49 1cdbA9 ILE 44 HA 0.22 0.07 0.70 -0.75 4.18 4.41 1cdbA9 ILE 44 HB 0.40 -0.01 0.26 -0.04 1.89 2.49 1cdbA9 ILE 44 HG12 0.34 -0.02 0.02 -0.04 1.49 1.79 1cdbA9 ILE 44 HG13 0.19 0.02 0.05 -0.04 1.21 1.43 1cdbA9 ILE 44 HG23 0.26 0.01 -0.02 -0.04 0.93 1.13 1cdbA9 ILE 44 HD13 0.16 -0.03 -0.04 -0.04 0.88 0.93 1cdbA9 ALA 45 H 0.19 0.41 0.32 -0.55 8.40 8.78 1cdbA9 ALA 45 HA -0.07 0.14 0.72 -0.75 4.34 4.38 1cdbA9 ALA 45 HB3 0.07 0.08 0.12 -0.04 1.41 1.63 1cdbA9 GLN 46 H -0.88 0.43 0.35 -0.55 8.47 7.82 1cdbA9 GLN 46 HA -0.07 0.08 0.65 -0.75 4.36 4.27 1cdbA9 GLN 46 HB2 -0.17 -0.02 0.08 -0.04 2.15 2.00 1cdbA9 GLN 46 HB3 -0.17 -0.02 -0.07 -0.04 2.02 1.71 1cdbA9 GLN 46 HG2 -0.67 -0.05 -0.06 -0.04 2.40 1.58 1cdbA9 GLN 46 HG3 -0.30 0.07 -0.26 -0.04 2.39 1.85 1cdbA9 GLN 46 HE21 0.17 -0.04 -0.06 -0.04 6.97 7.00 1cdbA9 GLN 46 HE22 0.20 -0.05 -0.10 -0.04 7.69 7.70 1cdbA9 PHE 47 H 0.04 0.22 0.08 -0.55 8.34 8.13 1cdbA9 PHE 47 HA -0.13 0.05 0.83 -0.75 4.62 4.62 1cdbA9 PHE 47 HB2 -0.10 0.21 0.25 -0.04 3.15 3.47 1cdbA9 PHE 47 HB3 -0.09 0.05 0.13 -0.04 3.06 3.11 1cdbA9 PHE 47 HD2 -0.10 -0.02 -0.14 -0.04 7.28 6.98 1cdbA9 PHE 47 HE2 -0.09 -0.12 -0.06 -0.04 7.38 7.07 1cdbA9 PHE 47 HZ -0.07 -0.07 -0.05 -0.04 7.32 7.10 1cdbA9 ARG 48 H -0.17 0.06 0.11 -0.55 8.46 7.90 1cdbA9 ARG 48 HA -0.09 -0.11 0.35 -0.75 4.34 3.73 1cdbA9 ARG 48 HB2 0.01 0.03 -0.57 -0.04 1.90 1.33 1cdbA9 ARG 48 HB3 -0.01 -0.04 -0.07 -0.04 1.80 1.64 1cdbA9 ARG 48 HG2 0.00 -0.06 0.06 -0.04 1.67 1.63 1cdbA9 ARG 48 HG3 0.09 0.04 0.02 -0.04 1.67 1.78 1cdbA9 ARG 48 HD2 0.02 0.12 0.04 -0.04 3.22 3.36 1cdbA9 ARG 48 HD3 0.01 -0.08 0.00 -0.04 3.22 3.11 1cdbA9 LYS 49 H -0.03 -0.03 0.01 -0.55 8.42 7.81 1cdbA9 LYS 49 HA -0.00 -0.12 0.34 -0.75 4.32 3.79 1cdbA9 LYS 49 HB2 0.02 0.12 -0.31 -0.04 1.87 1.65 1cdbA9 LYS 49 HB3 0.02 0.07 -0.03 -0.04 1.79 1.80 1cdbA9 LYS 49 HG2 0.00 -0.10 -0.05 -0.04 1.46 1.27 1cdbA9 LYS 49 HG3 0.01 0.09 0.00 -0.04 1.46 1.51 1cdbA9 LYS 49 HD2 0.00 0.07 0.06 -0.04 1.69 1.78 1cdbA9 LYS 49 HD3 -0.00 -0.09 0.08 -0.04 1.68 1.62 1cdbA9 LYS 49 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1cdbA9 LYS 49 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.93 1cdbA9 GLU 50 H 0.01 0.02 0.07 -0.55 8.60 8.16 1cdbA9 GLU 50 HA 0.02 -0.06 0.39 -0.75 4.29 3.89 1cdbA9 GLU 50 HB2 0.03 -0.01 -0.17 -0.04 2.09 1.90 1cdbA9 GLU 50 HB3 0.06 0.22 0.03 -0.04 1.99 2.26 1cdbA9 GLU 50 HG2 0.04 0.02 -0.10 -0.04 2.34 2.26 1cdbA9 GLU 50 HG3 0.02 -0.05 0.00 -0.04 2.34 2.27 1cdbA9 LYS 51 H 0.03 0.05 0.08 -0.55 8.42 8.03 1cdbA9 LYS 51 HA 0.03 -0.04 0.26 -0.75 4.32 3.81 1cdbA9 LYS 51 HB2 0.08 0.17 -0.18 -0.04 1.87 1.90 1cdbA9 LYS 51 HB3 0.06 0.04 0.18 -0.04 1.79 2.04 1cdbA9 LYS 51 HG2 0.02 -0.07 -0.01 -0.04 1.46 1.36 1cdbA9 LYS 51 HG3 0.03 0.03 -0.02 -0.04 1.46 1.45 1cdbA9 LYS 51 HD2 0.00 0.03 0.04 -0.04 1.69 1.72 1cdbA9 LYS 51 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 1cdbA9 LYS 51 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 1cdbA9 LYS 51 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 1cdbA9 GLU 52 H 0.03 -0.08 -0.68 -0.55 8.60 7.31 1cdbA9 GLU 52 HA -0.01 -0.14 0.14 -0.75 4.29 3.53 1cdbA9 GLU 52 HB2 0.04 0.23 0.06 -0.04 2.09 2.39 1cdbA9 GLU 52 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 1cdbA9 GLU 52 HG2 -0.00 -0.07 -0.06 -0.04 2.34 2.17 1cdbA9 GLU 52 HG3 0.01 -0.07 -0.33 -0.04 2.34 1.91 1cdbA9 THR 53 H -0.10 -0.01 0.04 -0.55 8.28 7.66 1cdbA9 THR 53 HA -0.34 0.25 0.52 -0.75 4.39 4.07 1cdbA9 THR 53 HB -0.26 -0.04 0.14 -0.04 4.32 4.12 1cdbA9 THR 53 HG23 -1.09 0.02 -0.03 -0.04 1.22 0.08 1cdbA9 PHE 54 H -0.49 0.54 0.32 -0.55 8.34 8.15 1cdbA9 PHE 54 HA -0.07 0.00 0.73 -0.75 4.62 4.53 1cdbA9 PHE 54 HB2 -0.01 -0.04 0.03 -0.04 3.15 3.08 1cdbA9 PHE 54 HB3 -0.03 0.07 -0.11 -0.04 3.06 2.94 1cdbA9 PHE 54 HD2 0.00 0.16 -0.13 -0.04 7.28 7.27 1cdbA9 PHE 54 HE2 0.03 0.12 -0.17 -0.04 7.38 7.32 1cdbA9 PHE 54 HZ 0.04 -0.04 -0.12 -0.04 7.32 7.15 1cdbA9 LYS 55 H 0.12 0.00 0.15 -0.55 8.42 8.14 1cdbA9 LYS 55 HA 0.11 0.16 0.97 -0.75 4.32 4.81 1cdbA9 LYS 55 HB2 0.10 -0.08 0.13 -0.04 1.87 1.98 1cdbA9 LYS 55 HB3 0.13 -0.07 0.16 -0.04 1.79 1.97 1cdbA9 LYS 55 HG2 0.28 0.05 -0.02 -0.04 1.46 1.73 1cdbA9 LYS 55 HG3 0.18 0.04 -0.22 -0.04 1.46 1.42 1cdbA9 LYS 55 HD2 0.04 -0.03 -0.00 -0.04 1.69 1.65 1cdbA9 LYS 55 HD3 0.08 -0.01 0.00 -0.04 1.68 1.71 1cdbA9 LYS 55 HE2 0.19 0.03 -0.05 -0.04 2.99 3.11 1cdbA9 LYS 55 HE3 -0.05 -0.00 -0.09 -0.04 2.99 2.80 1cdbA9 GLU 56 H 0.10 -0.07 0.15 -0.55 8.60 8.23 1cdbA9 GLU 56 HA 0.08 -0.14 0.45 -0.75 4.29 3.92 1cdbA9 GLU 56 HB2 0.13 0.27 0.20 -0.04 2.09 2.65 1cdbA9 GLU 56 HB3 0.08 -0.06 0.06 -0.04 1.99 2.03 1cdbA9 GLU 56 HG2 0.16 -0.08 -0.23 -0.04 2.34 2.16 1cdbA9 GLU 56 HG3 0.08 0.07 -0.03 -0.04 2.34 2.42 1cdbA9 LYS 57 H 0.06 -0.02 0.11 -0.55 8.42 8.01 1cdbA9 LYS 57 HA 0.05 -0.05 0.40 -0.75 4.32 3.96 1cdbA9 LYS 57 HB2 0.07 0.22 0.13 -0.04 1.87 2.25 1cdbA9 LYS 57 HB3 0.05 -0.15 0.11 -0.04 1.79 1.75 1cdbA9 LYS 57 HG2 0.04 -0.04 0.01 -0.04 1.46 1.43 1cdbA9 LYS 57 HG3 0.05 0.00 -0.29 -0.04 1.46 1.19 1cdbA9 LYS 57 HD2 0.05 0.08 -0.05 -0.04 1.69 1.73 1cdbA9 LYS 57 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.63 1cdbA9 LYS 57 HE2 0.04 0.03 -0.04 -0.04 2.99 2.99 1cdbA9 LYS 57 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 1cdbA9 ASP 58 H 0.05 0.09 0.13 -0.55 8.40 8.12 1cdbA9 ASP 58 HA 0.05 0.14 0.62 -0.75 4.63 4.68 1cdbA9 ASP 58 HB2 0.07 0.02 0.10 -0.04 2.71 2.86 1cdbA9 ASP 58 HB3 0.06 0.02 0.04 -0.04 2.70 2.78 1cdbA9 THR 59 H 0.05 0.01 0.02 -0.55 8.28 7.81 1cdbA9 THR 59 HA 0.04 -0.12 0.58 -0.75 4.39 4.13 1cdbA9 THR 59 HB -0.02 0.06 0.15 -0.04 4.32 4.47 1cdbA9 THR 59 HG23 0.03 0.05 0.13 -0.04 1.22 1.40 1cdbA9 TYR 60 H 0.11 0.23 -0.41 -0.55 8.29 7.68 1cdbA9 TYR 60 HA -0.12 0.17 0.05 -0.75 4.56 3.91 1cdbA9 TYR 60 HB2 -0.06 -0.04 0.04 -0.04 3.06 2.95 1cdbA9 TYR 60 HB3 -0.10 0.00 0.01 -0.04 2.98 2.85 1cdbA9 TYR 60 HD2 -0.29 0.08 -0.04 -0.04 7.15 6.86 1cdbA9 TYR 60 HE2 -1.29 -0.08 -0.16 -0.04 6.85 5.27 1cdbA9 LYS 61 H -0.10 0.32 0.08 -0.55 8.42 8.17 1cdbA9 LYS 61 HA 0.03 0.09 0.71 -0.75 4.32 4.40 1cdbA9 LYS 61 HB2 0.04 0.24 -0.13 -0.04 1.87 1.98 1cdbA9 LYS 61 HB3 0.01 -0.07 0.11 -0.04 1.79 1.79 1cdbA9 LYS 61 HG2 0.06 0.01 -0.19 -0.04 1.46 1.30 1cdbA9 LYS 61 HG3 0.07 -0.05 -0.05 -0.04 1.46 1.40 1cdbA9 LYS 61 HD2 0.06 -0.05 -0.08 -0.04 1.69 1.58 1cdbA9 LYS 61 HD3 0.05 -0.01 -0.13 -0.04 1.68 1.54 1cdbA9 LYS 61 HE2 0.03 0.03 -0.04 -0.04 2.99 2.97 1cdbA9 LYS 61 HE3 0.05 -0.02 -0.09 -0.04 2.99 2.89 1cdbA9 LEU 62 H 0.06 0.16 0.10 -0.55 8.37 8.14 1cdbA9 LEU 62 HA -0.29 -0.01 0.40 -0.75 4.35 3.70 1cdbA9 LEU 62 HB2 -0.32 0.01 0.04 -0.04 1.64 1.32 1cdbA9 LEU 62 HB3 -0.21 0.20 0.15 -0.04 1.64 1.74 1cdbA9 LEU 62 HG 0.13 0.02 0.02 -0.04 1.64 1.77 1cdbA9 LEU 62 HD13 0.16 0.03 -0.03 -0.04 0.93 1.05 1cdbA9 LEU 62 HD23 -0.27 -0.03 -0.14 -0.04 0.89 0.42 1cdbA9 PHE 63 H -0.15 0.15 -0.30 -0.55 8.34 7.48 1cdbA9 PHE 63 HA -0.26 0.10 0.53 -0.75 4.62 4.23 1cdbA9 PHE 63 HB2 -0.19 0.06 -0.06 -0.04 3.15 2.92 1cdbA9 PHE 63 HB3 -0.21 -0.13 -0.04 -0.04 3.06 2.65 1cdbA9 PHE 63 HD2 -0.10 -0.02 -0.07 -0.04 7.28 7.04 1cdbA9 PHE 63 HE2 -0.04 0.04 -0.01 -0.04 7.38 7.33 1cdbA9 PHE 63 HZ -0.03 0.05 -0.01 -0.04 7.32 7.29 1cdbA9 LYS 64 H -1.03 0.09 0.12 -0.55 8.42 7.05 1cdbA9 LYS 64 HA -0.29 0.15 0.40 -0.75 4.32 3.82 1cdbA9 LYS 64 HB2 -0.26 0.02 0.12 -0.04 1.87 1.70 1cdbA9 LYS 64 HB3 -0.45 -0.05 0.13 -0.04 1.79 1.37 1cdbA9 LYS 64 HG2 -0.06 0.05 -0.09 -0.04 1.46 1.32 1cdbA9 LYS 64 HG3 0.06 -0.00 0.04 -0.04 1.46 1.52 1cdbA9 LYS 64 HD2 -0.07 -0.00 0.02 -0.04 1.69 1.59 1cdbA9 LYS 64 HD3 -0.11 -0.01 -0.01 -0.04 1.68 1.51 1cdbA9 LYS 64 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1cdbA9 LYS 64 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1cdbA9 ASN 65 H -0.31 0.01 -0.01 -0.55 8.53 7.67 1cdbA9 ASN 65 HA 0.00 0.09 0.44 -0.75 4.76 4.53 1cdbA9 ASN 65 HB2 0.16 -0.04 0.08 -0.04 2.88 3.04 1cdbA9 ASN 65 HB3 0.31 -0.05 -0.03 -0.04 2.79 2.98 1cdbA9 ASN 65 HD21 0.11 -0.00 -0.08 -0.04 7.03 7.02 1cdbA9 ASN 65 HD22 0.13 -0.00 -0.18 -0.04 7.74 7.65 1cdbA9 GLY 66 H 0.12 -0.10 -0.38 -0.55 8.43 7.52 1cdbA9 GLY 66 HA2 -0.07 0.13 0.12 -0.51 4.01 3.68 1cdbA9 GLY 66 HA3 -0.04 0.13 0.71 -0.51 4.01 4.31 1cdbA9 THR 67 H -0.06 0.39 0.14 -0.55 8.28 8.20 1cdbA9 THR 67 HA -0.06 0.39 0.72 -0.75 4.39 4.69 1cdbA9 THR 67 HB 0.05 -0.22 -0.17 -0.04 4.32 3.94 1cdbA9 THR 67 HG23 -0.27 -0.00 0.01 -0.04 1.22 0.92 1cdbA9 LEU 68 H -0.28 0.34 0.29 -0.55 8.37 8.17 1cdbA9 LEU 68 HA -0.35 0.09 0.56 -0.75 4.35 3.90 1cdbA9 LEU 68 HB2 -0.92 0.09 -0.24 -0.04 1.64 0.53 1cdbA9 LEU 68 HB3 -0.83 -0.20 -0.00 -0.04 1.64 0.56 1cdbA9 LEU 68 HG -0.68 0.04 -0.02 -0.04 1.64 0.93 1cdbA9 LEU 68 HD13 -1.75 0.01 -0.12 -0.04 0.93 -0.97 1cdbA9 LEU 68 HD23 -0.94 0.00 -0.21 -0.04 0.89 -0.30 1cdbA9 LYS 69 H -0.23 0.50 0.20 -0.55 8.42 8.34 1cdbA9 LYS 69 HA -0.15 0.21 0.83 -0.75 4.32 4.46 1cdbA9 LYS 69 HB2 -0.07 0.03 0.12 -0.04 1.87 1.91 1cdbA9 LYS 69 HB3 -0.06 0.05 -0.13 -0.04 1.79 1.60 1cdbA9 LYS 69 HG2 -0.08 -0.02 -0.04 -0.04 1.46 1.27 1cdbA9 LYS 69 HG3 -0.13 0.05 0.00 -0.04 1.46 1.34 1cdbA9 LYS 69 HD2 -0.20 -0.04 -0.49 -0.04 1.69 0.93 1cdbA9 LYS 69 HD3 -0.08 0.01 -0.13 -0.04 1.68 1.44 1cdbA9 LYS 69 HE2 -0.18 0.00 -0.06 -0.04 2.99 2.71 1cdbA9 LYS 69 HE3 -0.23 0.03 -0.07 -0.04 2.99 2.67 1cdbA9 ILE 70 H -0.02 0.57 0.21 -0.55 8.25 8.46 1cdbA9 ILE 70 HA 0.14 0.32 0.61 -0.75 4.18 4.49 1cdbA9 ILE 70 HB 0.19 -0.09 0.04 -0.04 1.89 1.99 1cdbA9 ILE 70 HG12 -0.15 0.02 0.06 -0.04 1.49 1.38 1cdbA9 ILE 70 HG13 -0.41 0.32 0.19 -0.04 1.21 1.27 1cdbA9 ILE 70 HG23 -0.05 -0.04 -0.00 -0.04 0.93 0.80 1cdbA9 ILE 70 HD13 -0.34 -0.05 0.05 -0.04 0.88 0.51 1cdbA9 LYS 71 H 0.02 0.30 0.00 -0.55 8.42 8.19 1cdbA9 LYS 71 HA -0.12 0.05 0.87 -0.75 4.32 4.36 1cdbA9 LYS 71 HB2 0.04 -0.00 -0.14 -0.04 1.87 1.73 1cdbA9 LYS 71 HB3 -0.01 -0.05 -0.05 -0.04 1.79 1.63 1cdbA9 LYS 71 HG2 -0.06 -0.02 -0.13 -0.04 1.46 1.21 1cdbA9 LYS 71 HG3 -0.02 0.07 -0.35 -0.04 1.46 1.11 1cdbA9 LYS 71 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 1cdbA9 LYS 71 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1cdbA9 LYS 71 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 1cdbA9 LYS 71 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.88 1cdbA9 HIS 72 H -0.21 0.14 -0.02 -0.55 8.41 7.77 1cdbA9 HIS 72 HA -0.01 -0.07 0.30 -0.75 4.63 4.09 1cdbA9 HIS 72 HB2 -0.01 0.12 0.25 -0.04 3.26 3.59 1cdbA9 HIS 72 HB3 -0.01 -0.00 0.07 -0.04 3.20 3.22 1cdbA9 HIS 72 HD2 -0.00 0.05 -0.25 -0.04 6.97 6.72 1cdbA9 HIS 72 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.68 1cdbA9 LEU 73 H 0.01 -0.08 0.24 -0.55 8.37 8.00 1cdbA9 LEU 73 HA -0.01 0.23 0.66 -0.75 4.35 4.49 1cdbA9 LEU 73 HB2 -0.05 0.12 -0.06 -0.04 1.64 1.61 1cdbA9 LEU 73 HB3 -0.04 0.09 -0.08 -0.04 1.64 1.57 1cdbA9 LEU 73 HG -0.01 -0.28 0.14 -0.04 1.64 1.45 1cdbA9 LEU 73 HD13 -0.01 0.00 -0.22 -0.04 0.93 0.66 1cdbA9 LEU 73 HD23 -0.04 0.02 -0.13 -0.04 0.89 0.71 1cdbA9 LYS 74 H -0.02 0.43 0.07 -0.55 8.42 8.35 1cdbA9 LYS 74 HA 0.01 0.04 0.50 -0.75 4.32 4.12 1cdbA9 LYS 74 HB2 -0.00 -0.18 -0.04 -0.04 1.87 1.61 1cdbA9 LYS 74 HB3 0.01 -0.07 0.18 -0.04 1.79 1.86 1cdbA9 LYS 74 HG2 0.02 0.09 0.10 -0.04 1.46 1.62 1cdbA9 LYS 74 HG3 0.02 0.09 -0.42 -0.04 1.46 1.11 1cdbA9 LYS 74 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 1cdbA9 LYS 74 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 1cdbA9 LYS 74 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 1cdbA9 LYS 74 HE3 0.01 0.05 -0.05 -0.04 2.99 2.95 1cdbA9 THR 75 H 0.01 0.17 0.14 -0.55 8.28 8.05 1cdbA9 THR 75 HA 0.01 0.13 0.69 -0.75 4.39 4.46 1cdbA9 THR 75 HB 0.01 -0.05 0.16 -0.04 4.32 4.40 1cdbA9 THR 75 HG23 0.02 0.03 0.01 -0.04 1.22 1.23 1cdbA9 ASP 76 H -0.00 0.05 0.05 -0.55 8.40 7.95 1cdbA9 ASP 76 HA -0.01 0.21 0.65 -0.75 4.63 4.72 1cdbA9 ASP 76 HB2 -0.00 0.07 0.07 -0.04 2.71 2.80 1cdbA9 ASP 76 HB3 -0.00 0.01 0.10 -0.04 2.70 2.77 1cdbA9 ASP 77 H -0.01 -0.13 -0.35 -0.55 8.40 7.36 1cdbA9 ASP 77 HA -0.05 0.22 0.68 -0.75 4.63 4.74 1cdbA9 ASP 77 HB2 -0.01 -0.21 0.01 -0.04 2.71 2.46 1cdbA9 ASP 77 HB3 -0.03 0.14 0.22 -0.04 2.70 2.99 1cdbA9 GLN 78 H -0.05 0.36 -0.34 -0.55 8.47 7.90 1cdbA9 GLN 78 HA -0.16 0.11 0.18 -0.75 4.36 3.73 1cdbA9 GLN 78 HB2 -0.11 -0.06 0.12 -0.04 2.15 2.06 1cdbA9 GLN 78 HB3 -0.11 0.01 0.04 -0.04 2.02 1.92 1cdbA9 GLN 78 HG2 -0.04 0.10 -0.08 -0.04 2.40 2.35 1cdbA9 GLN 78 HG3 -0.05 0.16 -0.35 -0.04 2.39 2.10 1cdbA9 GLN 78 HE21 -0.00 -0.05 -0.34 -0.04 6.97 6.54 1cdbA9 GLN 78 HE22 -0.02 -0.11 -0.72 -0.04 7.69 6.80 1cdbA9 ASP 79 H 0.01 0.14 0.19 -0.55 8.40 8.19 1cdbA9 ASP 79 HA -0.06 0.16 0.82 -0.75 4.63 4.80 1cdbA9 ASP 79 HB2 0.01 0.02 -0.31 -0.04 2.71 2.38 1cdbA9 ASP 79 HB3 -0.04 0.03 -0.11 -0.04 2.70 2.54 1cdbA9 ILE 80 H -0.17 0.10 0.20 -0.55 8.25 7.83 1cdbA9 ILE 80 HA -0.08 0.01 0.72 -0.75 4.18 4.07 1cdbA9 ILE 80 HB -0.13 -0.14 0.22 -0.04 1.89 1.80 1cdbA9 ILE 80 HG12 -0.07 0.05 0.04 -0.04 1.49 1.47 1cdbA9 ILE 80 HG13 -0.09 0.03 -0.04 -0.04 1.21 1.06 1cdbA9 ILE 80 HG23 -0.05 0.03 0.12 -0.04 0.93 1.00 1cdbA9 ILE 80 HD13 -0.07 -0.01 0.05 -0.04 0.88 0.81 1cdbA9 TYR 81 H 0.09 0.43 0.14 -0.55 8.29 8.40 1cdbA9 TYR 81 HA 0.21 0.14 0.80 -0.75 4.56 4.95 1cdbA9 TYR 81 HB2 0.29 -0.07 -0.09 -0.04 3.06 3.15 1cdbA9 TYR 81 HB3 0.61 0.03 -0.07 -0.04 2.98 3.51 1cdbA9 TYR 81 HD2 0.21 -0.05 -0.24 -0.04 7.15 7.04 1cdbA9 TYR 81 HE2 0.04 -0.04 -0.13 -0.04 6.85 6.68 1cdbA9 LYS 82 H 0.27 0.68 0.36 -0.55 8.42 9.18 1cdbA9 LYS 82 HA 0.39 0.03 0.36 -0.75 4.32 4.35 1cdbA9 LYS 82 HB2 0.09 0.15 0.13 -0.04 1.87 2.19 1cdbA9 LYS 82 HB3 0.10 -0.06 0.18 -0.04 1.79 1.96 1cdbA9 LYS 82 HG2 0.00 0.03 -0.32 -0.04 1.46 1.14 1cdbA9 LYS 82 HG3 0.02 -0.01 -0.12 -0.04 1.46 1.31 1cdbA9 LYS 82 HD2 0.06 -0.00 -0.13 -0.04 1.69 1.58 1cdbA9 LYS 82 HD3 0.04 -0.04 -0.16 -0.04 1.68 1.48 1cdbA9 LYS 82 HE2 0.03 0.01 -0.11 -0.04 2.99 2.88 1cdbA9 LYS 82 HE3 0.03 -0.03 -0.10 -0.04 2.99 2.86 1cdbA9 VAL 83 H -0.13 0.35 0.22 -0.55 8.24 8.13 1cdbA9 VAL 83 HA -0.95 0.29 0.93 -0.75 4.13 3.65 1cdbA9 VAL 83 HB -2.46 -0.09 0.04 -0.04 2.12 -0.44 1cdbA9 VAL 83 HG13 -0.24 0.01 -0.07 -0.04 0.97 0.63 1cdbA9 VAL 83 HG23 -1.28 0.02 -0.09 -0.04 0.95 -0.45 1cdbA9 SER 84 H -0.47 0.50 0.28 -0.55 8.46 8.23 1cdbA9 SER 84 HA -0.19 0.20 0.58 -0.75 4.49 4.33 1cdbA9 SER 84 HB2 -0.41 -0.05 0.01 -0.04 3.95 3.47 1cdbA9 SER 84 HB3 -0.02 -0.02 -0.04 -0.04 3.93 3.81 1cdbA9 ILE 85 H -0.17 0.48 0.17 -0.55 8.25 8.19 1cdbA9 ILE 85 HA -0.28 0.20 0.94 -0.75 4.18 4.29 1cdbA9 ILE 85 HB -0.16 -0.11 0.23 -0.04 1.89 1.81 1cdbA9 ILE 85 HG12 -0.30 0.03 -0.02 -0.04 1.49 1.16 1cdbA9 ILE 85 HG13 -0.32 0.01 -0.08 -0.04 1.21 0.78 1cdbA9 ILE 85 HG23 -0.14 0.04 -0.08 -0.04 0.93 0.70 1cdbA9 ILE 85 HD13 -0.30 -0.01 -0.12 -0.04 0.88 0.41 1cdbA9 TYR 86 H -0.15 0.41 0.15 -0.55 8.29 8.15 1cdbA9 TYR 86 HA -0.04 0.15 0.65 -0.75 4.56 4.57 1cdbA9 TYR 86 HB2 -0.03 0.12 0.04 -0.04 3.06 3.15 1cdbA9 TYR 86 HB3 -0.03 -0.23 -0.03 -0.04 2.98 2.65 1cdbA9 TYR 86 HD2 -0.03 0.04 -0.27 -0.04 7.15 6.84 1cdbA9 TYR 86 HE2 -0.02 0.03 -0.12 -0.04 6.85 6.69 1cdbA9 ASP 87 H 0.08 0.18 0.25 -0.55 8.40 8.36 1cdbA9 ASP 87 HA 0.03 -0.02 0.59 -0.75 4.63 4.48 1cdbA9 ASP 87 HB2 0.02 -0.06 0.20 -0.04 2.71 2.83 1cdbA9 ASP 87 HB3 0.02 -0.00 0.26 -0.04 2.70 2.93 1cdbA9 THR 88 H 0.02 0.22 0.04 -0.55 8.28 8.01 1cdbA9 THR 88 HA 0.02 0.11 0.47 -0.75 4.39 4.23 1cdbA9 THR 88 HB 0.01 0.05 0.07 -0.04 4.32 4.40 1cdbA9 THR 88 HG23 0.01 0.01 -0.09 -0.04 1.22 1.12 1cdbA9 LYS 89 H 0.01 0.03 -0.13 -0.55 8.42 7.77 1cdbA9 LYS 89 HA -0.00 0.16 0.70 -0.75 4.32 4.43 1cdbA9 LYS 89 HB2 -0.01 -0.05 -0.04 -0.04 1.87 1.73 1cdbA9 LYS 89 HB3 -0.01 0.08 -0.05 -0.04 1.79 1.76 1cdbA9 LYS 89 HG2 -0.00 0.04 -0.00 -0.04 1.46 1.45 1cdbA9 LYS 89 HG3 -0.00 -0.07 -0.03 -0.04 1.46 1.31 1cdbA9 LYS 89 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 1cdbA9 LYS 89 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 1cdbA9 LYS 89 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1cdbA9 LYS 89 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1cdbA9 GLY 90 H 0.01 -0.00 -0.37 -0.55 8.43 7.52 1cdbA9 GLY 90 HA2 -0.01 0.03 0.22 -0.51 4.01 3.75 1cdbA9 GLY 90 HA3 -0.07 0.21 0.73 -0.51 4.01 4.37 1cdbA9 LYS 91 H 0.01 -0.06 0.11 -0.55 8.42 7.93 1cdbA9 LYS 91 HA -0.09 0.21 0.75 -0.75 4.32 4.43 1cdbA9 LYS 91 HB2 -0.01 -0.15 0.07 -0.04 1.87 1.75 1cdbA9 LYS 91 HB3 -0.02 0.11 -0.04 -0.04 1.79 1.80 1cdbA9 LYS 91 HG2 -0.04 0.13 -0.11 -0.04 1.46 1.40 1cdbA9 LYS 91 HG3 -0.03 -0.07 -0.56 -0.04 1.46 0.75 1cdbA9 LYS 91 HD2 -0.01 -0.10 -0.07 -0.04 1.69 1.48 1cdbA9 LYS 91 HD3 -0.01 0.05 -0.05 -0.04 1.68 1.62 1cdbA9 LYS 91 HE2 -0.02 0.06 -0.06 -0.04 2.99 2.92 1cdbA9 LYS 91 HE3 -0.02 -0.01 -0.10 -0.04 2.99 2.82 1cdbA9 ASN 92 H -0.06 0.19 0.08 -0.55 8.53 8.19 1cdbA9 ASN 92 HA 0.20 0.15 0.40 -0.75 4.76 4.76 1cdbA9 ASN 92 HB2 0.17 -0.03 -0.04 -0.04 2.88 2.93 1cdbA9 ASN 92 HB3 0.03 0.01 0.09 -0.04 2.79 2.89 1cdbA9 ASN 92 HD21 0.01 0.06 -0.28 -0.04 7.03 6.78 1cdbA9 ASN 92 HD22 0.13 0.08 -0.17 -0.04 7.74 7.73 1cdbA9 VAL 93 H 0.05 0.44 0.36 -0.55 8.24 8.54 1cdbA9 VAL 93 HA 0.02 0.12 0.74 -0.75 4.13 4.25 1cdbA9 VAL 93 HB 0.02 -0.00 0.11 -0.04 2.12 2.21 1cdbA9 VAL 93 HG13 0.02 0.00 0.01 -0.04 0.97 0.96 1cdbA9 VAL 93 HG23 0.00 -0.02 0.14 -0.04 0.95 1.03 1cdbA9 LEU 94 H -0.03 0.12 0.21 -0.55 8.37 8.13 1cdbA9 LEU 94 HA -0.00 0.12 0.59 -0.75 4.35 4.31 1cdbA9 LEU 94 HB2 0.00 -0.05 0.07 -0.04 1.64 1.63 1cdbA9 LEU 94 HB3 -0.09 -0.04 0.14 -0.04 1.64 1.61 1cdbA9 LEU 94 HG 0.03 0.00 -0.03 -0.04 1.64 1.60 1cdbA9 LEU 94 HD13 -0.02 0.01 -0.25 -0.04 0.93 0.64 1cdbA9 LEU 94 HD23 0.06 0.02 0.04 -0.04 0.89 0.97 1cdbA9 GLU 95 H -0.01 0.27 0.18 -0.55 8.60 8.50 1cdbA9 GLU 95 HA -0.08 0.26 0.80 -0.75 4.29 4.51 1cdbA9 GLU 95 HB2 -0.01 -0.04 -0.18 -0.04 2.09 1.83 1cdbA9 GLU 95 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 1cdbA9 GLU 95 HG2 -0.01 -0.04 -0.11 -0.04 2.34 2.14 1cdbA9 GLU 95 HG3 -0.04 0.18 0.14 -0.04 2.34 2.58 1cdbA9 LYS 96 H -0.04 0.48 0.25 -0.55 8.42 8.56 1cdbA9 LYS 96 HA -0.02 0.09 0.77 -0.75 4.32 4.40 1cdbA9 LYS 96 HB2 0.18 -0.04 -0.06 -0.04 1.87 1.91 1cdbA9 LYS 96 HB3 0.02 0.07 -0.02 -0.04 1.79 1.81 1cdbA9 LYS 96 HG2 0.02 0.06 -0.31 -0.04 1.46 1.19 1cdbA9 LYS 96 HG3 0.09 0.05 -0.11 -0.04 1.46 1.45 1cdbA9 LYS 96 HD2 -0.05 -0.11 0.11 -0.04 1.69 1.60 1cdbA9 LYS 96 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1cdbA9 LYS 96 HE2 -0.00 -0.02 0.06 -0.04 2.99 2.99 1cdbA9 LYS 96 HE3 0.08 0.05 0.01 -0.04 2.99 3.08 1cdbA9 ILE 97 H -0.20 0.20 0.12 -0.55 8.25 7.81 1cdbA9 ILE 97 HA 0.12 0.15 0.86 -0.75 4.18 4.56 1cdbA9 ILE 97 HB -0.08 -0.09 0.10 -0.04 1.89 1.77 1cdbA9 ILE 97 HG12 0.01 0.08 -0.13 -0.04 1.49 1.41 1cdbA9 ILE 97 HG13 -0.02 -0.08 -0.17 -0.04 1.21 0.90 1cdbA9 ILE 97 HG23 0.01 0.03 0.07 -0.04 0.93 1.00 1cdbA9 ILE 97 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 1cdbA9 PHE 98 H 0.20 0.65 0.47 -0.55 8.34 9.11 1cdbA9 PHE 98 HA 0.08 0.16 0.89 -0.75 4.62 5.00 1cdbA9 PHE 98 HB2 0.41 -0.06 -0.10 -0.04 3.15 3.36 1cdbA9 PHE 98 HB3 0.19 -0.04 0.05 -0.04 3.06 3.22 1cdbA9 PHE 98 HD2 0.20 -0.04 -0.17 -0.04 7.28 7.24 1cdbA9 PHE 98 HE2 0.08 0.01 -0.15 -0.04 7.38 7.28 1cdbA9 PHE 98 HZ 0.15 0.03 -0.11 -0.04 7.32 7.36 1cdbA9 ASP 99 H 0.14 0.22 0.18 -0.55 8.40 8.38 1cdbA9 ASP 99 HA 0.01 -0.04 0.82 -0.75 4.63 4.66 1cdbA9 ASP 99 HB2 -0.16 -0.05 0.23 -0.04 2.71 2.69 1cdbA9 ASP 99 HB3 -0.17 0.00 -0.01 -0.04 2.70 2.47 1cdbA9 LEU 100 H 0.06 0.48 0.19 -0.55 8.37 8.56 1cdbA9 LEU 100 HA -0.12 0.33 0.93 -0.75 4.35 4.74 1cdbA9 LEU 100 HB2 0.04 0.07 0.22 -0.04 1.64 1.93 1cdbA9 LEU 100 HB3 -0.05 -0.06 -0.01 -0.04 1.64 1.48 1cdbA9 LEU 100 HG -0.03 -0.02 -0.06 -0.04 1.64 1.49 1cdbA9 LEU 100 HD13 -0.03 0.04 -0.13 -0.04 0.93 0.77 1cdbA9 LEU 100 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.74 1cdbA9 LYS 101 H -0.35 0.55 0.25 -0.55 8.42 8.32 1cdbA9 LYS 101 HA -0.12 0.15 0.68 -0.75 4.32 4.27 1cdbA9 LYS 101 HB2 -0.98 -0.00 -0.05 -0.04 1.87 0.79 1cdbA9 LYS 101 HB3 -0.24 0.05 -0.06 -0.04 1.79 1.50 1cdbA9 LYS 101 HG2 -0.14 0.06 -0.10 -0.04 1.46 1.24 1cdbA9 LYS 101 HG3 -0.27 -0.06 -0.49 -0.04 1.46 0.60 1cdbA9 LYS 101 HD2 -0.31 -0.01 -0.10 -0.04 1.69 1.22 1cdbA9 LYS 101 HD3 -0.08 0.02 -0.06 -0.04 1.68 1.51 1cdbA9 LYS 101 HE2 -0.06 0.01 -0.05 -0.04 2.99 2.85 1cdbA9 LYS 101 HE3 -0.11 -0.04 -0.09 -0.04 2.99 2.71 1cdbA9 ILE 102 H 0.04 0.16 0.06 -0.55 8.25 7.96 1cdbA9 ILE 102 HA 0.16 0.04 0.41 -0.75 4.18 4.03 1cdbA9 ILE 102 HB 0.09 -0.00 -0.02 -0.04 1.89 1.92 1cdbA9 ILE 102 HG12 0.05 0.00 0.01 -0.04 1.49 1.51 1cdbA9 ILE 102 HG13 0.10 0.07 -0.16 -0.04 1.21 1.17 1cdbA9 ILE 102 HG23 0.03 -0.02 -0.34 -0.04 0.93 0.55 1cdbA9 ILE 102 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.83 1cdbA9 GLN 103 H 0.21 0.33 0.18 -0.55 8.47 8.65 1cdbA9 GLN 103 HA 0.11 0.10 0.56 -0.75 4.36 4.38 1cdbA9 GLN 103 HB2 0.06 -0.04 0.14 -0.04 2.15 2.27 1cdbA9 GLN 103 HB3 -0.00 -0.01 0.01 -0.04 2.02 1.97 1cdbA9 GLN 103 HG2 -0.10 -0.00 0.03 -0.04 2.40 2.28 1cdbA9 GLN 103 HG3 0.16 0.13 0.10 -0.04 2.39 2.75 1cdbA9 GLN 103 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 1cdbA9 GLN 103 HE22 0.08 0.16 -0.04 -0.04 7.69 7.84 1cdbA9 GLU 104 H 0.00 0.17 0.07 -0.55 8.60 8.30 1cdbA9 GLU 104 HA 0.04 0.11 0.57 -0.75 4.29 4.26 1cdbA9 GLU 104 HB2 -0.00 -0.00 0.20 -0.04 2.09 2.25 1cdbA9 GLU 104 HB3 0.02 0.04 0.13 -0.04 1.99 2.13 1cdbA9 GLU 104 HG2 0.06 0.02 -0.03 -0.04 2.34 2.34 1cdbA9 GLU 104 HG3 0.07 0.01 -0.00 -0.04 2.34 2.37 1cdbA9 ARG 105 H 0.03 0.29 -0.15 -0.55 8.46 8.08 1cdbA9 ARG 105 HA 0.00 0.20 0.52 -0.75 4.34 4.31 1cdbA9 ARG 105 HB2 0.00 0.03 -0.19 -0.04 1.90 1.69 1cdbA9 ARG 105 HB3 0.01 -0.00 -0.05 -0.04 1.80 1.72 1cdbA9 ARG 105 HG2 0.00 0.00 -0.02 -0.04 1.67 1.62 1cdbA9 ARG 105 HG3 0.01 0.00 0.02 -0.04 1.67 1.66 1cdbA9 ARG 105 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 1cdbA9 ARG 105 HD3 0.00 0.01 0.05 -0.04 3.22 3.23