============================================================================= 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 13.974 -8.405 -2.070 -99.200 -91.000 TRP6 10 1.020 14.196 -10.450 -3.217 -99.200 -91.000 PHE 24 1.000 10.147 13.448 0.280 -99.200 -91.000 TRP 35 1.040 -0.646 1.393 -2.772 -99.200 -91.000 TRP6 35 1.020 1.527 0.741 -3.200 -99.200 -91.000 PHE 47 1.000 -9.182 2.685 1.469 -99.200 -91.000 PHE 54 1.000 -12.163 -0.847 -7.663 -99.200 -91.000 TYR 60 0.840 -4.025 -5.389 -3.560 -99.200 -91.000 PHE 63 1.000 -5.250 1.132 8.679 -99.200 -91.000 HIS 72 0.900 -3.563 -18.228 3.535 -99.200 -91.000 TYR 81 0.840 0.536 -4.691 -5.514 -99.200 -91.000 TYR 86 0.840 -4.129 11.137 -7.331 -99.200 -91.000 PHE 98 1.000 6.234 0.702 -3.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cdbA6 LYS 1 HA -0.00 -0.06 0.19 -0.75 4.32 3.69 1cdbA6 LYS 1 HB2 0.00 -0.01 0.04 -0.04 1.87 1.86 1cdbA6 LYS 1 HB3 -0.00 -0.02 0.09 -0.04 1.79 1.83 1cdbA6 LYS 1 HG2 -0.00 -0.02 -0.20 -0.04 1.46 1.19 1cdbA6 LYS 1 HG3 -0.00 0.01 -0.07 -0.04 1.46 1.36 1cdbA6 LYS 1 HD2 0.00 0.00 -0.04 -0.04 1.69 1.62 1cdbA6 LYS 1 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1cdbA6 LYS 1 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1cdbA6 LYS 1 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1cdbA6 GLU 2 H -0.00 0.13 0.08 -0.55 8.60 8.26 1cdbA6 GLU 2 HA -0.00 0.12 0.78 -0.75 4.29 4.43 1cdbA6 GLU 2 HB2 -0.00 0.03 0.02 -0.04 2.09 2.10 1cdbA6 GLU 2 HB3 -0.00 -0.03 0.14 -0.04 1.99 2.06 1cdbA6 GLU 2 HG2 0.00 -0.02 -0.05 -0.04 2.34 2.23 1cdbA6 GLU 2 HG3 -0.00 -0.04 -0.29 -0.04 2.34 1.97 1cdbA6 ILE 3 H -0.01 0.22 0.09 -0.55 8.25 8.00 1cdbA6 ILE 3 HA -0.02 0.10 0.74 -0.75 4.18 4.25 1cdbA6 ILE 3 HB -0.01 -0.02 0.15 -0.04 1.89 1.97 1cdbA6 ILE 3 HG12 -0.01 0.04 -0.09 -0.04 1.49 1.38 1cdbA6 ILE 3 HG13 -0.01 -0.00 -0.02 -0.04 1.21 1.14 1cdbA6 ILE 3 HG23 -0.02 0.00 -0.08 -0.04 0.93 0.79 1cdbA6 ILE 3 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.71 1cdbA6 THR 4 H -0.03 0.21 0.18 -0.55 8.28 8.10 1cdbA6 THR 4 HA -0.03 0.13 0.73 -0.75 4.39 4.47 1cdbA6 THR 4 HB -0.05 0.02 0.02 -0.04 4.32 4.27 1cdbA6 THR 4 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 1cdbA6 ASN 5 H -0.04 0.17 0.04 -0.55 8.53 8.15 1cdbA6 ASN 5 HA -0.07 0.17 0.76 -0.75 4.76 4.87 1cdbA6 ASN 5 HB2 -0.04 -0.01 0.17 -0.04 2.88 2.96 1cdbA6 ASN 5 HB3 -0.04 0.00 0.20 -0.04 2.79 2.91 1cdbA6 ASN 5 HD21 -0.02 0.02 -0.09 -0.04 7.03 6.89 1cdbA6 ASN 5 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.62 1cdbA6 ALA 6 H -0.11 0.27 -0.10 -0.55 8.40 7.92 1cdbA6 ALA 6 HA -0.19 -0.04 0.63 -0.75 4.34 3.98 1cdbA6 ALA 6 HB3 -0.08 0.05 -0.09 -0.04 1.41 1.25 1cdbA6 LEU 7 H -0.51 0.25 0.07 -0.55 8.37 7.64 1cdbA6 LEU 7 HA -0.14 0.15 0.70 -0.75 4.35 4.30 1cdbA6 LEU 7 HB2 -0.42 0.03 -0.00 -0.04 1.64 1.20 1cdbA6 LEU 7 HB3 -0.80 -0.10 0.03 -0.04 1.64 0.73 1cdbA6 LEU 7 HG -0.01 -0.07 -0.67 -0.04 1.64 0.86 1cdbA6 LEU 7 HD13 0.05 -0.00 0.01 -0.04 0.93 0.95 1cdbA6 LEU 7 HD23 0.29 -0.01 -0.08 -0.04 0.89 1.06 1cdbA6 GLU 8 H -0.04 0.17 0.01 -0.55 8.60 8.19 1cdbA6 GLU 8 HA -0.20 0.16 0.73 -0.75 4.29 4.23 1cdbA6 GLU 8 HB2 0.11 -0.03 0.15 -0.04 2.09 2.29 1cdbA6 GLU 8 HB3 -0.38 0.03 -0.03 -0.04 1.99 1.57 1cdbA6 GLU 8 HG2 -0.08 0.05 -0.01 -0.04 2.34 2.26 1cdbA6 GLU 8 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1cdbA6 THR 9 H -0.26 0.68 0.12 -0.55 8.28 8.27 1cdbA6 THR 9 HA 0.04 0.05 0.36 -0.75 4.39 4.08 1cdbA6 THR 9 HB 0.00 0.05 -0.06 -0.04 4.32 4.26 1cdbA6 THR 9 HG23 0.15 0.01 -0.13 -0.04 1.22 1.20 1cdbA6 TRP 10 H 0.20 0.16 0.22 -0.55 7.97 8.00 1cdbA6 TRP 10 HA 0.02 0.26 0.49 -0.75 4.62 4.63 1cdbA6 TRP 10 HB2 0.02 -0.00 0.11 -0.04 3.23 3.32 1cdbA6 TRP 10 HB3 0.01 -0.05 -0.05 -0.04 3.23 3.10 1cdbA6 TRP 10 HD1 0.01 0.10 0.01 -0.04 7.22 7.30 1cdbA6 TRP 10 HE1 -0.00 -0.02 -0.05 -0.04 10.20 10.09 1cdbA6 TRP 10 HE3 0.00 -0.05 -0.20 -0.04 7.59 7.31 1cdbA6 TRP 10 HZ2 -0.00 0.00 -0.07 -0.04 7.44 7.33 1cdbA6 TRP 10 HZ3 -0.00 0.07 -0.37 -0.04 7.13 6.79 1cdbA6 TRP 10 HH2 -0.00 0.01 -0.08 -0.04 7.19 7.07 1cdbA6 GLY 11 H 0.31 0.29 0.20 -0.55 8.43 8.68 1cdbA6 GLY 11 HA2 0.14 -0.07 0.37 -0.51 4.01 3.94 1cdbA6 GLY 11 HA3 0.10 0.16 0.62 -0.51 4.01 4.38 1cdbA6 ALA 12 H 0.07 0.12 0.08 -0.55 8.40 8.12 1cdbA6 ALA 12 HA 0.07 -0.08 0.22 -0.75 4.34 3.80 1cdbA6 ALA 12 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 1cdbA6 LEU 13 H 0.02 0.11 0.09 -0.55 8.37 8.05 1cdbA6 LEU 13 HA -0.02 -0.06 0.36 -0.75 4.35 3.88 1cdbA6 LEU 13 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.68 1cdbA6 LEU 13 HB3 -0.00 0.06 0.18 -0.04 1.64 1.84 1cdbA6 LEU 13 HG -0.03 -0.24 0.07 -0.04 1.64 1.40 1cdbA6 LEU 13 HD13 -0.01 0.02 0.04 -0.04 0.93 0.95 1cdbA6 LEU 13 HD23 -0.03 0.05 -0.04 -0.04 0.89 0.83 1cdbA6 GLY 14 H -0.06 -0.07 -0.30 -0.55 8.43 7.45 1cdbA6 GLY 14 HA2 -0.16 0.10 0.37 -0.51 4.01 3.81 1cdbA6 GLY 14 HA3 -0.06 0.14 0.72 -0.51 4.01 4.29 1cdbA6 GLN 15 H -0.05 -0.04 0.23 -0.55 8.47 8.06 1cdbA6 GLN 15 HA 0.00 0.11 0.62 -0.75 4.36 4.34 1cdbA6 GLN 15 HB2 0.00 0.15 -0.55 -0.04 2.15 1.71 1cdbA6 GLN 15 HB3 0.01 0.01 -0.26 -0.04 2.02 1.73 1cdbA6 GLN 15 HG2 0.02 -0.04 -0.10 -0.04 2.40 2.24 1cdbA6 GLN 15 HG3 0.01 0.05 0.06 -0.04 2.39 2.47 1cdbA6 GLN 15 HE21 0.01 -0.01 0.06 -0.04 6.97 6.99 1cdbA6 GLN 15 HE22 0.01 -0.07 0.10 -0.04 7.69 7.70 1cdbA6 ASP 16 H 0.00 0.19 0.15 -0.55 8.40 8.20 1cdbA6 ASP 16 HA -0.00 0.43 0.72 -0.75 4.63 5.02 1cdbA6 ASP 16 HB2 -0.00 -0.06 0.10 -0.04 2.71 2.72 1cdbA6 ASP 16 HB3 -0.01 -0.01 0.13 -0.04 2.70 2.77 1cdbA6 ILE 17 H -0.02 0.44 0.08 -0.55 8.25 8.20 1cdbA6 ILE 17 HA -0.01 0.14 0.78 -0.75 4.18 4.34 1cdbA6 ILE 17 HB 0.01 -0.02 0.06 -0.04 1.89 1.91 1cdbA6 ILE 17 HG12 0.01 -0.11 -0.42 -0.04 1.49 0.93 1cdbA6 ILE 17 HG13 0.02 0.06 -0.19 -0.04 1.21 1.06 1cdbA6 ILE 17 HG23 0.02 0.01 -0.21 -0.04 0.93 0.71 1cdbA6 ILE 17 HD13 0.04 0.04 -0.16 -0.04 0.88 0.75 1cdbA6 ASN 18 H -0.04 0.19 0.10 -0.55 8.53 8.23 1cdbA6 ASN 18 HA -0.17 0.23 0.63 -0.75 4.76 4.69 1cdbA6 ASN 18 HB2 -0.09 -0.03 0.04 -0.04 2.88 2.76 1cdbA6 ASN 18 HB3 -0.06 -0.01 0.08 -0.04 2.79 2.76 1cdbA6 ASN 18 HD21 -0.19 -0.06 -0.05 -0.04 7.03 6.68 1cdbA6 ASN 18 HD22 -0.15 -0.05 -0.02 -0.04 7.74 7.48 1cdbA6 LEU 19 H -0.37 0.24 0.13 -0.55 8.37 7.83 1cdbA6 LEU 19 HA -0.22 0.18 0.82 -0.75 4.35 4.38 1cdbA6 LEU 19 HB2 -1.27 -0.01 0.06 -0.04 1.64 0.37 1cdbA6 LEU 19 HB3 -1.55 -0.03 -0.09 -0.04 1.64 -0.07 1cdbA6 LEU 19 HG -1.43 -0.04 -0.09 -0.04 1.64 0.03 1cdbA6 LEU 19 HD13 -0.03 0.04 -0.07 -0.04 0.93 0.83 1cdbA6 LEU 19 HD23 -0.32 0.01 -0.24 -0.04 0.89 0.30 1cdbA6 ASP 20 H 0.01 0.29 -0.08 -0.55 8.40 8.06 1cdbA6 ASP 20 HA 0.07 0.16 0.68 -0.75 4.63 4.79 1cdbA6 ASP 20 HB2 -0.03 -0.06 -0.08 -0.04 2.71 2.50 1cdbA6 ASP 20 HB3 0.02 0.00 0.08 -0.04 2.70 2.77 1cdbA6 ILE 21 H 0.28 0.09 -0.10 -0.55 8.25 7.98 1cdbA6 ILE 21 HA 0.23 0.17 0.79 -0.75 4.18 4.62 1cdbA6 ILE 21 HB 0.30 -0.07 -0.03 -0.04 1.89 2.04 1cdbA6 ILE 21 HG12 0.15 -0.07 -0.17 -0.04 1.49 1.37 1cdbA6 ILE 21 HG13 0.10 0.00 -0.21 -0.04 1.21 1.06 1cdbA6 ILE 21 HG23 0.03 -0.00 -0.14 -0.04 0.93 0.77 1cdbA6 ILE 21 HD13 0.22 0.01 -0.04 -0.04 0.88 1.03 1cdbA6 PRO 22 HA 0.10 -0.02 0.10 -0.51 4.44 4.11 1cdbA6 PRO 22 HB2 0.08 -0.01 0.03 -0.04 2.28 2.33 1cdbA6 PRO 22 HB3 0.07 -0.01 0.01 -0.04 2.02 2.05 1cdbA6 PRO 22 HG2 0.09 0.09 -0.00 -0.04 2.03 2.17 1cdbA6 PRO 22 HG3 0.10 0.06 0.04 -0.04 2.03 2.18 1cdbA6 PRO 22 HD2 0.13 0.04 0.05 -0.04 3.68 3.86 1cdbA6 PRO 22 HD3 0.15 -0.00 0.08 -0.04 3.65 3.83 1cdbA6 SER 23 H 0.08 0.07 0.03 -0.55 8.46 8.09 1cdbA6 SER 23 HA 0.06 0.03 0.27 -0.75 4.49 4.09 1cdbA6 SER 23 HB2 0.08 0.20 0.37 -0.04 3.95 4.56 1cdbA6 SER 23 HB3 0.06 -0.05 0.19 -0.04 3.93 4.08 1cdbA6 PHE 24 H 0.18 0.06 -0.11 -0.55 8.34 7.92 1cdbA6 PHE 24 HA 0.02 0.14 0.30 -0.75 4.62 4.32 1cdbA6 PHE 24 HB2 0.03 0.10 0.01 -0.04 3.15 3.25 1cdbA6 PHE 24 HB3 0.02 -0.05 0.13 -0.04 3.06 3.11 1cdbA6 PHE 24 HD2 0.01 0.02 0.06 -0.04 7.28 7.33 1cdbA6 PHE 24 HE2 0.01 0.00 0.01 -0.04 7.38 7.35 1cdbA6 PHE 24 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.28 1cdbA6 GLN 25 H -0.05 0.32 -0.12 -0.55 8.47 8.07 1cdbA6 GLN 25 HA -0.07 0.06 0.53 -0.75 4.36 4.12 1cdbA6 GLN 25 HB2 0.04 0.13 -0.30 -0.04 2.15 1.98 1cdbA6 GLN 25 HB3 0.03 -0.05 -0.22 -0.04 2.02 1.73 1cdbA6 GLN 25 HG2 0.03 0.00 -0.01 -0.04 2.40 2.38 1cdbA6 GLN 25 HG3 0.01 0.13 -0.03 -0.04 2.39 2.46 1cdbA6 GLN 25 HE21 -0.01 0.01 0.09 -0.04 6.97 7.03 1cdbA6 GLN 25 HE22 -0.01 -0.03 0.13 -0.04 7.69 7.74 1cdbA6 MET 26 H -0.03 0.12 0.11 -0.55 8.47 8.13 1cdbA6 MET 26 HA -0.02 0.09 0.56 -0.75 4.52 4.40 1cdbA6 MET 26 HB2 -0.01 -0.01 0.15 -0.04 2.15 2.23 1cdbA6 MET 26 HB3 -0.01 -0.04 0.07 -0.04 2.03 2.01 1cdbA6 MET 26 HG2 -0.03 0.05 0.05 -0.04 2.63 2.66 1cdbA6 MET 26 HG3 -0.04 0.00 0.08 -0.04 2.56 2.56 1cdbA6 MET 26 HE3 -0.01 0.00 0.05 -0.04 2.10 2.09 1cdbA6 SER 27 H 0.00 0.13 0.15 -0.55 8.46 8.20 1cdbA6 SER 27 HA 0.02 0.13 0.15 -0.75 4.49 4.03 1cdbA6 SER 27 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 1cdbA6 SER 27 HB3 0.02 0.05 0.06 -0.04 3.93 4.02 1cdbA6 ASP 28 H 0.01 -0.01 -0.24 -0.55 8.40 7.61 1cdbA6 ASP 28 HA 0.01 0.15 0.62 -0.75 4.63 4.65 1cdbA6 ASP 28 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 1cdbA6 ASP 28 HB3 0.01 -0.04 0.05 -0.04 2.70 2.67 1cdbA6 ASP 29 H 0.01 0.19 -0.13 -0.55 8.40 7.93 1cdbA6 ASP 29 HA 0.02 0.16 0.57 -0.75 4.63 4.62 1cdbA6 ASP 29 HB2 0.01 0.02 0.19 -0.04 2.71 2.89 1cdbA6 ASP 29 HB3 0.02 -0.13 0.15 -0.04 2.70 2.69 1cdbA6 ILE 30 H 0.03 0.53 -0.01 -0.55 8.25 8.25 1cdbA6 ILE 30 HA 0.05 -0.08 0.58 -0.75 4.18 3.97 1cdbA6 ILE 30 HB 0.05 0.06 -0.08 -0.04 1.89 1.89 1cdbA6 ILE 30 HG12 0.05 0.14 -0.03 -0.04 1.49 1.61 1cdbA6 ILE 30 HG13 0.05 -0.04 -0.09 -0.04 1.21 1.08 1cdbA6 ILE 30 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.78 1cdbA6 ILE 30 HD13 0.03 0.00 -0.21 -0.04 0.88 0.67 1cdbA6 ASP 31 H 0.06 0.03 0.01 -0.55 8.40 7.96 1cdbA6 ASP 31 HA 0.06 0.24 0.87 -0.75 4.63 5.04 1cdbA6 ASP 31 HB2 0.04 -0.10 -0.03 -0.04 2.71 2.58 1cdbA6 ASP 31 HB3 0.05 0.12 -0.06 -0.04 2.70 2.77 1cdbA6 ASP 32 H 0.11 0.42 0.22 -0.55 8.40 8.61 1cdbA6 ASP 32 HA 0.15 0.13 0.28 -0.75 4.63 4.42 1cdbA6 ASP 32 HB2 0.24 -0.13 0.20 -0.04 2.71 2.98 1cdbA6 ASP 32 HB3 0.15 0.18 0.14 -0.04 2.70 3.12 1cdbA6 ILE 33 H 0.22 0.31 0.23 -0.55 8.25 8.46 1cdbA6 ILE 33 HA 0.06 0.09 0.92 -0.75 4.18 4.49 1cdbA6 ILE 33 HB 0.15 0.04 0.12 -0.04 1.89 2.16 1cdbA6 ILE 33 HG12 0.11 -0.00 -0.08 -0.04 1.49 1.48 1cdbA6 ILE 33 HG13 0.07 -0.00 -0.07 -0.04 1.21 1.17 1cdbA6 ILE 33 HG23 0.25 -0.01 -0.20 -0.04 0.93 0.93 1cdbA6 ILE 33 HD13 0.10 -0.01 -0.45 -0.04 0.88 0.47 1cdbA6 LYS 34 H -0.05 0.56 0.35 -0.55 8.42 8.73 1cdbA6 LYS 34 HA 0.20 0.01 0.87 -0.75 4.32 4.65 1cdbA6 LYS 34 HB2 0.21 0.01 -0.04 -0.04 1.87 2.01 1cdbA6 LYS 34 HB3 0.08 0.11 0.18 -0.04 1.79 2.11 1cdbA6 LYS 34 HG2 0.09 -0.03 -0.27 -0.04 1.46 1.21 1cdbA6 LYS 34 HG3 0.15 -0.01 -0.09 -0.04 1.46 1.47 1cdbA6 LYS 34 HD2 0.20 0.02 -0.10 -0.04 1.69 1.77 1cdbA6 LYS 34 HD3 0.29 -0.03 -0.09 -0.04 1.68 1.81 1cdbA6 LYS 34 HE2 0.10 -0.02 -0.14 -0.04 2.99 2.89 1cdbA6 LYS 34 HE3 0.10 -0.00 -0.13 -0.04 2.99 2.91 1cdbA6 TRP 35 H 0.31 0.44 0.34 -0.55 7.97 8.51 1cdbA6 TRP 35 HA 0.05 0.08 0.89 -0.75 4.62 4.89 1cdbA6 TRP 35 HB2 -0.03 0.14 0.16 -0.04 3.23 3.46 1cdbA6 TRP 35 HB3 -0.07 -0.02 0.02 -0.04 3.23 3.12 1cdbA6 TRP 35 HD1 -0.10 0.09 -0.29 -0.04 7.22 6.88 1cdbA6 TRP 35 HE1 -0.15 0.01 -0.22 -0.04 10.20 9.80 1cdbA6 TRP 35 HE3 -0.07 0.03 -0.08 -0.04 7.59 7.44 1cdbA6 TRP 35 HZ2 -0.43 -0.13 -0.20 -0.04 7.44 6.63 1cdbA6 TRP 35 HZ3 -0.26 -0.06 -0.11 -0.04 7.13 6.66 1cdbA6 TRP 35 HH2 -2.31 -0.01 -0.14 -0.04 7.19 4.70 1cdbA6 GLU 36 H 0.25 0.42 0.27 -0.55 8.60 9.00 1cdbA6 GLU 36 HA 0.24 0.04 0.86 -0.75 4.29 4.67 1cdbA6 GLU 36 HB2 0.12 0.10 0.06 -0.04 2.09 2.33 1cdbA6 GLU 36 HB3 0.12 -0.07 0.04 -0.04 1.99 2.04 1cdbA6 GLU 36 HG2 0.13 -0.03 -0.27 -0.04 2.34 2.12 1cdbA6 GLU 36 HG3 0.09 -0.01 -0.19 -0.04 2.34 2.20 1cdbA6 LYS 37 H 0.13 0.51 0.38 -0.55 8.42 8.89 1cdbA6 LYS 37 HA 0.10 0.37 0.92 -0.75 4.32 4.95 1cdbA6 LYS 37 HB2 0.07 0.02 -0.00 -0.04 1.87 1.92 1cdbA6 LYS 37 HB3 0.06 -0.09 0.08 -0.04 1.79 1.81 1cdbA6 LYS 37 HG2 0.00 -0.03 -0.30 -0.04 1.46 1.09 1cdbA6 LYS 37 HG3 -0.04 0.11 0.07 -0.04 1.46 1.56 1cdbA6 LYS 37 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.60 1cdbA6 LYS 37 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.59 1cdbA6 LYS 37 HE2 0.03 -0.05 -0.08 -0.04 2.99 2.85 1cdbA6 LYS 37 HE3 0.01 -0.03 -0.10 -0.04 2.99 2.83 1cdbA6 THR 38 H 0.02 0.47 0.08 -0.55 8.28 8.30 1cdbA6 THR 38 HA 0.03 -0.03 0.59 -0.75 4.39 4.23 1cdbA6 THR 38 HB 0.01 0.02 0.03 -0.04 4.32 4.34 1cdbA6 THR 38 HG23 0.04 0.02 -0.15 -0.04 1.22 1.08 1cdbA6 SER 39 H 0.02 0.02 0.06 -0.55 8.46 8.01 1cdbA6 SER 39 HA 0.00 0.16 0.60 -0.75 4.49 4.50 1cdbA6 SER 39 HB2 0.02 -0.09 -0.02 -0.04 3.95 3.82 1cdbA6 SER 39 HB3 0.01 0.04 0.01 -0.04 3.93 3.95 1cdbA6 ASP 40 H 0.02 0.16 -0.04 -0.55 8.40 7.99 1cdbA6 ASP 40 HA 0.01 0.13 0.32 -0.75 4.63 4.34 1cdbA6 ASP 40 HB2 0.01 0.07 -0.01 -0.04 2.71 2.75 1cdbA6 ASP 40 HB3 0.01 -0.00 0.12 -0.04 2.70 2.79 1cdbA6 LYS 41 H 0.03 0.05 0.02 -0.55 8.42 7.96 1cdbA6 LYS 41 HA 0.04 0.01 0.36 -0.75 4.32 3.97 1cdbA6 LYS 41 HB2 0.02 -0.03 -0.12 -0.04 1.87 1.70 1cdbA6 LYS 41 HB3 0.02 0.14 0.11 -0.04 1.79 2.03 1cdbA6 LYS 41 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.42 1cdbA6 LYS 41 HG3 0.03 -0.01 -0.03 -0.04 1.46 1.41 1cdbA6 LYS 41 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1cdbA6 LYS 41 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 1cdbA6 LYS 41 HE2 0.02 0.00 -0.05 -0.04 2.99 2.92 1cdbA6 LYS 41 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 1cdbA6 LYS 42 H 0.06 0.32 0.17 -0.55 8.42 8.42 1cdbA6 LYS 42 HA 0.05 0.21 0.59 -0.75 4.32 4.42 1cdbA6 LYS 42 HB2 0.05 0.01 0.07 -0.04 1.87 1.96 1cdbA6 LYS 42 HB3 0.07 0.01 -0.02 -0.04 1.79 1.81 1cdbA6 LYS 42 HG2 0.04 0.01 -0.09 -0.04 1.46 1.38 1cdbA6 LYS 42 HG3 0.05 0.09 -0.08 -0.04 1.46 1.47 1cdbA6 LYS 42 HD2 0.03 0.25 -0.51 -0.04 1.69 1.42 1cdbA6 LYS 42 HD3 0.03 -0.49 -0.18 -0.04 1.68 0.99 1cdbA6 LYS 42 HE2 0.02 0.05 -0.06 -0.04 2.99 2.96 1cdbA6 LYS 42 HE3 0.02 0.08 -0.06 -0.04 2.99 2.99 1cdbA6 LYS 43 H 0.06 0.25 0.13 -0.55 8.42 8.30 1cdbA6 LYS 43 HA 0.16 0.02 0.45 -0.75 4.32 4.21 1cdbA6 LYS 43 HB2 -0.01 0.03 0.15 -0.04 1.87 2.00 1cdbA6 LYS 43 HB3 0.08 0.02 -0.05 -0.04 1.79 1.79 1cdbA6 LYS 43 HG2 0.04 -0.00 -0.07 -0.04 1.46 1.38 1cdbA6 LYS 43 HG3 0.06 -0.05 -0.13 -0.04 1.46 1.30 1cdbA6 LYS 43 HD2 -0.07 0.00 0.01 -0.04 1.69 1.59 1cdbA6 LYS 43 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1cdbA6 LYS 43 HE2 0.02 0.18 0.11 -0.04 2.99 3.26 1cdbA6 LYS 43 HE3 -0.01 -0.06 0.12 -0.04 2.99 3.01 1cdbA6 ILE 44 H 0.26 0.21 0.33 -0.55 8.25 8.50 1cdbA6 ILE 44 HA 0.28 0.12 0.75 -0.75 4.18 4.58 1cdbA6 ILE 44 HB 0.22 0.03 0.09 -0.04 1.89 2.19 1cdbA6 ILE 44 HG12 0.05 0.00 -0.08 -0.04 1.49 1.43 1cdbA6 ILE 44 HG13 0.10 0.01 -0.05 -0.04 1.21 1.23 1cdbA6 ILE 44 HG23 0.08 0.00 -0.11 -0.04 0.93 0.85 1cdbA6 ILE 44 HD13 0.11 -0.01 -0.33 -0.04 0.88 0.61 1cdbA6 ALA 45 H 0.37 0.47 0.25 -0.55 8.40 8.94 1cdbA6 ALA 45 HA 0.23 0.13 0.40 -0.75 4.34 4.35 1cdbA6 ALA 45 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 1cdbA6 GLN 46 H 0.35 0.52 0.24 -0.55 8.47 9.04 1cdbA6 GLN 46 HA 0.28 0.01 0.92 -0.75 4.36 4.81 1cdbA6 GLN 46 HB2 0.23 -0.04 -0.18 -0.04 2.15 2.12 1cdbA6 GLN 46 HB3 0.26 0.01 0.06 -0.04 2.02 2.30 1cdbA6 GLN 46 HG2 0.11 0.03 -0.40 -0.04 2.40 2.11 1cdbA6 GLN 46 HG3 0.15 -0.03 -0.11 -0.04 2.39 2.36 1cdbA6 GLN 46 HE21 -0.05 0.00 -0.07 -0.04 6.97 6.81 1cdbA6 GLN 46 HE22 -0.01 0.03 -0.11 -0.04 7.69 7.56 1cdbA6 PHE 47 H 0.38 0.53 0.26 -0.55 8.34 8.95 1cdbA6 PHE 47 HA 0.06 0.08 0.85 -0.75 4.62 4.85 1cdbA6 PHE 47 HB2 0.08 0.16 0.26 -0.04 3.15 3.61 1cdbA6 PHE 47 HB3 0.04 0.00 0.02 -0.04 3.06 3.09 1cdbA6 PHE 47 HD2 0.00 -0.02 -0.17 -0.04 7.28 7.06 1cdbA6 PHE 47 HE2 -0.07 -0.10 -0.12 -0.04 7.38 7.05 1cdbA6 PHE 47 HZ -0.06 -0.05 -0.07 -0.04 7.32 7.09 1cdbA6 ARG 48 H -0.16 0.31 0.16 -0.55 8.46 8.22 1cdbA6 ARG 48 HA 0.03 -0.02 0.45 -0.75 4.34 4.05 1cdbA6 ARG 48 HB2 0.00 0.01 -0.19 -0.04 1.90 1.69 1cdbA6 ARG 48 HB3 -0.04 0.14 0.07 -0.04 1.80 1.93 1cdbA6 ARG 48 HG2 -0.05 -0.01 -0.21 -0.04 1.67 1.36 1cdbA6 ARG 48 HG3 -0.05 -0.03 -0.01 -0.04 1.67 1.54 1cdbA6 ARG 48 HD2 -0.12 -0.02 -0.06 -0.04 3.22 2.98 1cdbA6 ARG 48 HD3 -0.07 0.03 -0.04 -0.04 3.22 3.09 1cdbA6 LYS 49 H 0.00 0.11 -0.03 -0.55 8.42 7.94 1cdbA6 LYS 49 HA -0.02 0.01 0.34 -0.75 4.32 3.89 1cdbA6 LYS 49 HB2 -0.04 0.09 -0.54 -0.04 1.87 1.34 1cdbA6 LYS 49 HB3 -0.04 -0.04 -0.09 -0.04 1.79 1.58 1cdbA6 LYS 49 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.38 1cdbA6 LYS 49 HG3 -0.03 0.03 -0.06 -0.04 1.46 1.36 1cdbA6 LYS 49 HD2 -0.01 -0.07 0.07 -0.04 1.69 1.64 1cdbA6 LYS 49 HD3 -0.01 0.07 0.01 -0.04 1.68 1.71 1cdbA6 LYS 49 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 1cdbA6 LYS 49 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.83 1cdbA6 GLU 50 H -0.02 0.11 0.08 -0.55 8.60 8.21 1cdbA6 GLU 50 HA -0.05 0.16 0.64 -0.75 4.29 4.29 1cdbA6 GLU 50 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.13 1cdbA6 GLU 50 HB3 -0.02 0.03 0.21 -0.04 1.99 2.17 1cdbA6 GLU 50 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.29 1cdbA6 GLU 50 HG3 -0.01 0.01 0.06 -0.04 2.34 2.35 1cdbA6 LYS 51 H -0.06 0.38 -0.77 -0.55 8.42 7.41 1cdbA6 LYS 51 HA -0.04 0.10 0.55 -0.75 4.32 4.18 1cdbA6 LYS 51 HB2 -0.03 -0.04 -0.31 -0.04 1.87 1.45 1cdbA6 LYS 51 HB3 -0.04 0.03 0.02 -0.04 1.79 1.76 1cdbA6 LYS 51 HG2 -0.03 0.00 -0.00 -0.04 1.46 1.39 1cdbA6 LYS 51 HG3 -0.03 -0.03 0.06 -0.04 1.46 1.42 1cdbA6 LYS 51 HD2 -0.02 0.05 0.03 -0.04 1.69 1.70 1cdbA6 LYS 51 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.58 1cdbA6 LYS 51 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1cdbA6 LYS 51 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1cdbA6 GLU 52 H -0.04 0.07 0.08 -0.55 8.60 8.16 1cdbA6 GLU 52 HA -0.03 0.05 0.55 -0.75 4.29 4.10 1cdbA6 GLU 52 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.11 1cdbA6 GLU 52 HB3 -0.04 -0.01 0.18 -0.04 1.99 2.07 1cdbA6 GLU 52 HG2 -0.04 -0.02 -0.00 -0.04 2.34 2.24 1cdbA6 GLU 52 HG3 -0.03 0.01 -0.14 -0.04 2.34 2.14 1cdbA6 THR 53 H -0.05 0.22 0.23 -0.55 8.28 8.14 1cdbA6 THR 53 HA -0.16 0.06 0.89 -0.75 4.39 4.43 1cdbA6 THR 53 HB -0.24 -0.03 0.15 -0.04 4.32 4.16 1cdbA6 THR 53 HG23 -0.95 -0.07 -0.05 -0.04 1.22 0.11 1cdbA6 PHE 54 H 0.08 0.49 0.27 -0.55 8.34 8.62 1cdbA6 PHE 54 HA -0.02 0.08 0.54 -0.75 4.62 4.47 1cdbA6 PHE 54 HB2 -0.01 -0.01 0.03 -0.04 3.15 3.12 1cdbA6 PHE 54 HB3 0.04 -0.07 0.27 -0.04 3.06 3.25 1cdbA6 PHE 54 HD2 0.05 -0.10 -0.12 -0.04 7.28 7.07 1cdbA6 PHE 54 HE2 0.05 0.06 -0.14 -0.04 7.38 7.32 1cdbA6 PHE 54 HZ 0.05 -0.01 0.00 -0.04 7.32 7.31 1cdbA6 LYS 55 H -0.10 0.39 0.33 -0.55 8.42 8.49 1cdbA6 LYS 55 HA -0.18 0.07 0.51 -0.75 4.32 3.96 1cdbA6 LYS 55 HB2 0.03 -0.04 0.16 -0.04 1.87 1.98 1cdbA6 LYS 55 HB3 0.19 0.08 -0.06 -0.04 1.79 1.95 1cdbA6 LYS 55 HG2 0.04 0.05 -0.21 -0.04 1.46 1.30 1cdbA6 LYS 55 HG3 0.22 -0.01 -0.06 -0.04 1.46 1.57 1cdbA6 LYS 55 HD2 -0.09 -0.04 -0.31 -0.04 1.69 1.21 1cdbA6 LYS 55 HD3 -0.04 0.07 -0.02 -0.04 1.68 1.65 1cdbA6 LYS 55 HE2 0.15 -0.02 -0.06 -0.04 2.99 3.02 1cdbA6 LYS 55 HE3 -0.10 0.02 -0.04 -0.04 2.99 2.82 1cdbA6 GLU 56 H -0.08 0.17 0.16 -0.55 8.60 8.30 1cdbA6 GLU 56 HA -0.04 0.16 0.84 -0.75 4.29 4.50 1cdbA6 GLU 56 HB2 -0.11 0.03 -0.10 -0.04 2.09 1.88 1cdbA6 GLU 56 HB3 -0.06 -0.05 0.18 -0.04 1.99 2.02 1cdbA6 GLU 56 HG2 -0.02 -0.03 -0.08 -0.04 2.34 2.18 1cdbA6 GLU 56 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 1cdbA6 LYS 57 H -0.01 0.13 0.20 -0.55 8.42 8.19 1cdbA6 LYS 57 HA -0.00 0.15 0.53 -0.75 4.32 4.25 1cdbA6 LYS 57 HB2 0.02 -0.06 0.11 -0.04 1.87 1.89 1cdbA6 LYS 57 HB3 0.01 0.04 0.06 -0.04 1.79 1.86 1cdbA6 LYS 57 HG2 0.03 0.04 0.12 -0.04 1.46 1.60 1cdbA6 LYS 57 HG3 0.05 -0.19 -0.10 -0.04 1.46 1.18 1cdbA6 LYS 57 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 1cdbA6 LYS 57 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1cdbA6 LYS 57 HE2 0.04 0.03 -0.00 -0.04 2.99 3.02 1cdbA6 LYS 57 HE3 0.06 0.02 -0.08 -0.04 2.99 2.95 1cdbA6 ASP 58 H 0.00 0.12 0.15 -0.55 8.40 8.13 1cdbA6 ASP 58 HA -0.01 0.14 0.46 -0.75 4.63 4.46 1cdbA6 ASP 58 HB2 0.01 0.00 0.03 -0.04 2.71 2.70 1cdbA6 ASP 58 HB3 -0.00 0.01 0.03 -0.04 2.70 2.70 1cdbA6 THR 59 H 0.03 0.03 -0.02 -0.55 8.28 7.78 1cdbA6 THR 59 HA 0.06 0.08 0.56 -0.75 4.39 4.34 1cdbA6 THR 59 HB 0.07 0.16 0.20 -0.04 4.32 4.71 1cdbA6 THR 59 HG23 0.08 0.01 0.10 -0.04 1.22 1.36 1cdbA6 TYR 60 H 0.09 0.12 -0.47 -0.55 8.29 7.49 1cdbA6 TYR 60 HA -0.07 0.07 0.32 -0.75 4.56 4.12 1cdbA6 TYR 60 HB2 -0.00 0.14 0.09 -0.04 3.06 3.25 1cdbA6 TYR 60 HB3 -0.02 -0.08 0.12 -0.04 2.98 2.96 1cdbA6 TYR 60 HD2 -0.05 0.02 -0.01 -0.04 7.15 7.07 1cdbA6 TYR 60 HE2 -0.35 -0.04 -0.09 -0.04 6.85 6.33 1cdbA6 LYS 61 H -0.28 0.52 0.22 -0.55 8.42 8.33 1cdbA6 LYS 61 HA -0.17 0.08 0.83 -0.75 4.32 4.31 1cdbA6 LYS 61 HB2 -0.06 0.16 -0.02 -0.04 1.87 1.91 1cdbA6 LYS 61 HB3 -0.10 -0.02 0.08 -0.04 1.79 1.71 1cdbA6 LYS 61 HG2 -0.06 0.00 -0.21 -0.04 1.46 1.15 1cdbA6 LYS 61 HG3 -0.02 -0.00 -0.02 -0.04 1.46 1.38 1cdbA6 LYS 61 HD2 -0.01 -0.05 -0.09 -0.04 1.69 1.50 1cdbA6 LYS 61 HD3 0.02 -0.01 -0.10 -0.04 1.68 1.54 1cdbA6 LYS 61 HE2 0.01 0.08 -0.19 -0.04 2.99 2.85 1cdbA6 LYS 61 HE3 -0.01 -0.03 -0.40 -0.04 2.99 2.51 1cdbA6 LEU 62 H -0.14 0.21 0.13 -0.55 8.37 8.02 1cdbA6 LEU 62 HA -0.38 0.08 0.88 -0.75 4.35 4.19 1cdbA6 LEU 62 HB2 -0.04 -0.03 0.07 -0.04 1.64 1.60 1cdbA6 LEU 62 HB3 -0.43 0.12 0.04 -0.04 1.64 1.32 1cdbA6 LEU 62 HG 0.06 -0.01 -0.19 -0.04 1.64 1.46 1cdbA6 LEU 62 HD13 -0.15 0.01 0.03 -0.04 0.93 0.78 1cdbA6 LEU 62 HD23 -0.60 0.01 -0.28 -0.04 0.89 -0.02 1cdbA6 PHE 63 H -0.19 0.21 -0.20 -0.55 8.34 7.60 1cdbA6 PHE 63 HA -0.31 0.11 0.51 -0.75 4.62 4.17 1cdbA6 PHE 63 HB2 -0.21 0.04 -0.12 -0.04 3.15 2.82 1cdbA6 PHE 63 HB3 -0.20 -0.11 -0.07 -0.04 3.06 2.63 1cdbA6 PHE 63 HD2 -0.10 -0.03 -0.10 -0.04 7.28 7.01 1cdbA6 PHE 63 HE2 -0.04 0.05 -0.02 -0.04 7.38 7.33 1cdbA6 PHE 63 HZ -0.03 0.05 -0.01 -0.04 7.32 7.29 1cdbA6 LYS 64 H -1.09 0.09 0.11 -0.55 8.42 6.97 1cdbA6 LYS 64 HA -0.04 0.17 0.42 -0.75 4.32 4.12 1cdbA6 LYS 64 HB2 -0.10 0.03 0.08 -0.04 1.87 1.84 1cdbA6 LYS 64 HB3 -0.45 -0.07 0.12 -0.04 1.79 1.35 1cdbA6 LYS 64 HG2 -0.06 -0.01 -0.03 -0.04 1.46 1.32 1cdbA6 LYS 64 HG3 -0.05 0.04 -0.18 -0.04 1.46 1.23 1cdbA6 LYS 64 HD2 0.05 -0.01 -0.07 -0.04 1.69 1.61 1cdbA6 LYS 64 HD3 0.25 0.03 -0.01 -0.04 1.68 1.91 1cdbA6 LYS 64 HE2 0.19 -0.01 -0.04 -0.04 2.99 3.09 1cdbA6 LYS 64 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.91 1cdbA6 ASN 65 H -0.45 0.00 -0.02 -0.55 8.53 7.51 1cdbA6 ASN 65 HA 0.02 0.11 0.42 -0.75 4.76 4.56 1cdbA6 ASN 65 HB2 0.16 -0.03 0.07 -0.04 2.88 3.03 1cdbA6 ASN 65 HB3 0.35 -0.07 -0.03 -0.04 2.79 3.00 1cdbA6 ASN 65 HD21 0.08 0.01 -0.10 -0.04 7.03 6.97 1cdbA6 ASN 65 HD22 0.12 -0.01 -0.21 -0.04 7.74 7.60 1cdbA6 GLY 66 H 0.18 -0.10 -0.39 -0.55 8.43 7.58 1cdbA6 GLY 66 HA2 0.06 0.13 0.08 -0.51 4.01 3.77 1cdbA6 GLY 66 HA3 0.09 0.12 0.69 -0.51 4.01 4.39 1cdbA6 THR 67 H -0.02 0.41 0.16 -0.55 8.28 8.29 1cdbA6 THR 67 HA -0.03 0.30 0.73 -0.75 4.39 4.64 1cdbA6 THR 67 HB 0.10 -0.21 -0.22 -0.04 4.32 3.95 1cdbA6 THR 67 HG23 -0.20 -0.01 -0.06 -0.04 1.22 0.90 1cdbA6 LEU 68 H -0.25 0.32 0.27 -0.55 8.37 8.16 1cdbA6 LEU 68 HA -0.39 0.15 0.84 -0.75 4.35 4.19 1cdbA6 LEU 68 HB2 -0.92 0.07 -0.09 -0.04 1.64 0.66 1cdbA6 LEU 68 HB3 -0.66 -0.32 0.15 -0.04 1.64 0.77 1cdbA6 LEU 68 HG -0.77 0.11 0.03 -0.04 1.64 0.96 1cdbA6 LEU 68 HD13 -1.42 -0.00 -0.07 -0.04 0.93 -0.60 1cdbA6 LEU 68 HD23 -0.55 -0.01 -0.19 -0.04 0.89 0.11 1cdbA6 LYS 69 H -0.30 0.82 0.28 -0.55 8.42 8.67 1cdbA6 LYS 69 HA -0.17 0.09 0.53 -0.75 4.32 4.01 1cdbA6 LYS 69 HB2 -0.12 0.02 0.07 -0.04 1.87 1.80 1cdbA6 LYS 69 HB3 -0.10 -0.01 -0.08 -0.04 1.79 1.56 1cdbA6 LYS 69 HG2 -0.16 0.04 -0.04 -0.04 1.46 1.26 1cdbA6 LYS 69 HG3 -0.19 -0.10 -0.41 -0.04 1.46 0.73 1cdbA6 LYS 69 HD2 -0.22 -0.02 -0.11 -0.04 1.69 1.30 1cdbA6 LYS 69 HD3 -0.09 0.00 -0.10 -0.04 1.68 1.45 1cdbA6 LYS 69 HE2 -0.08 -0.00 -0.06 -0.04 2.99 2.80 1cdbA6 LYS 69 HE3 -0.08 -0.00 -0.08 -0.04 2.99 2.79 1cdbA6 ILE 70 H -0.09 0.43 0.05 -0.55 8.25 8.09 1cdbA6 ILE 70 HA 0.05 0.18 0.71 -0.75 4.18 4.36 1cdbA6 ILE 70 HB 0.04 -0.17 0.24 -0.04 1.89 1.95 1cdbA6 ILE 70 HG12 0.23 -0.01 0.01 -0.04 1.49 1.68 1cdbA6 ILE 70 HG13 -0.06 0.11 0.06 -0.04 1.21 1.27 1cdbA6 ILE 70 HG23 0.17 0.01 0.09 -0.04 0.93 1.16 1cdbA6 ILE 70 HD13 0.19 -0.03 -0.00 -0.04 0.88 0.99 1cdbA6 LYS 71 H 0.02 0.29 0.08 -0.55 8.42 8.26 1cdbA6 LYS 71 HA 0.02 -0.02 0.49 -0.75 4.32 4.06 1cdbA6 LYS 71 HB2 0.03 -0.07 -0.27 -0.04 1.87 1.53 1cdbA6 LYS 71 HB3 0.04 -0.04 -0.10 -0.04 1.79 1.65 1cdbA6 LYS 71 HG2 -0.03 0.21 -0.14 -0.04 1.46 1.47 1cdbA6 LYS 71 HG3 -0.01 -0.07 -0.11 -0.04 1.46 1.23 1cdbA6 LYS 71 HD2 -0.02 -0.04 -0.16 -0.04 1.69 1.42 1cdbA6 LYS 71 HD3 -0.04 -0.01 -0.11 -0.04 1.68 1.49 1cdbA6 LYS 71 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1cdbA6 LYS 71 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.89 1cdbA6 HIS 72 H 0.07 0.11 0.12 -0.55 8.41 8.17 1cdbA6 HIS 72 HA 0.00 -0.09 0.40 -0.75 4.63 4.19 1cdbA6 HIS 72 HB2 -0.00 -0.05 -0.04 -0.04 3.26 3.14 1cdbA6 HIS 72 HB3 0.00 0.06 -0.07 -0.04 3.20 3.16 1cdbA6 HIS 72 HD2 0.00 -0.00 0.03 -0.04 6.97 6.95 1cdbA6 HIS 72 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.69 1cdbA6 LEU 73 H -0.15 -0.18 0.26 -0.55 8.37 7.75 1cdbA6 LEU 73 HA -0.07 0.20 0.62 -0.75 4.35 4.34 1cdbA6 LEU 73 HB2 -0.02 -0.06 -0.01 -0.04 1.64 1.52 1cdbA6 LEU 73 HB3 -0.00 0.22 -0.37 -0.04 1.64 1.45 1cdbA6 LEU 73 HG -0.03 -0.09 0.09 -0.04 1.64 1.57 1cdbA6 LEU 73 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.78 1cdbA6 LEU 73 HD23 0.02 0.05 -0.15 -0.04 0.89 0.77 1cdbA6 LYS 74 H -0.05 0.49 0.25 -0.55 8.42 8.55 1cdbA6 LYS 74 HA -0.05 0.08 0.50 -0.75 4.32 4.10 1cdbA6 LYS 74 HB2 -0.04 -0.07 -0.03 -0.04 1.87 1.69 1cdbA6 LYS 74 HB3 -0.03 -0.08 0.18 -0.04 1.79 1.82 1cdbA6 LYS 74 HG2 -0.08 0.08 0.14 -0.04 1.46 1.56 1cdbA6 LYS 74 HG3 -0.10 0.10 -0.31 -0.04 1.46 1.10 1cdbA6 LYS 74 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1cdbA6 LYS 74 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.62 1cdbA6 LYS 74 HE2 -0.03 0.02 0.00 -0.04 2.99 2.95 1cdbA6 LYS 74 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.94 1cdbA6 THR 75 H -0.03 0.17 0.15 -0.55 8.28 8.03 1cdbA6 THR 75 HA -0.03 0.11 0.38 -0.75 4.39 4.09 1cdbA6 THR 75 HB -0.02 -0.02 0.14 -0.04 4.32 4.37 1cdbA6 THR 75 HG23 -0.03 0.03 -0.03 -0.04 1.22 1.15 1cdbA6 ASP 76 H -0.03 0.01 0.02 -0.55 8.40 7.85 1cdbA6 ASP 76 HA -0.04 0.25 0.71 -0.75 4.63 4.80 1cdbA6 ASP 76 HB2 -0.02 -0.03 0.09 -0.04 2.71 2.71 1cdbA6 ASP 76 HB3 -0.02 -0.04 0.03 -0.04 2.70 2.63 1cdbA6 ASP 77 H -0.03 -0.11 -0.31 -0.55 8.40 7.41 1cdbA6 ASP 77 HA -0.01 0.11 0.57 -0.75 4.63 4.55 1cdbA6 ASP 77 HB2 -0.03 -0.25 0.10 -0.04 2.71 2.50 1cdbA6 ASP 77 HB3 0.00 0.14 0.07 -0.04 2.70 2.87 1cdbA6 GLN 78 H -0.04 0.26 -0.27 -0.55 8.47 7.87 1cdbA6 GLN 78 HA -0.02 0.17 0.50 -0.75 4.36 4.27 1cdbA6 GLN 78 HB2 0.03 -0.11 0.16 -0.04 2.15 2.19 1cdbA6 GLN 78 HB3 0.04 0.05 0.00 -0.04 2.02 2.07 1cdbA6 GLN 78 HG2 -0.02 0.00 -0.03 -0.04 2.40 2.31 1cdbA6 GLN 78 HG3 -0.05 0.02 -0.07 -0.04 2.39 2.26 1cdbA6 GLN 78 HE21 -0.00 0.22 -0.13 -0.04 6.97 7.01 1cdbA6 GLN 78 HE22 -0.02 -0.10 -0.19 -0.04 7.69 7.34 1cdbA6 ASP 79 H -0.24 0.18 0.17 -0.55 8.40 7.96 1cdbA6 ASP 79 HA -0.21 0.16 0.72 -0.75 4.63 4.55 1cdbA6 ASP 79 HB2 -0.22 0.08 -0.37 -0.04 2.71 2.15 1cdbA6 ASP 79 HB3 -0.78 -0.03 -0.16 -0.04 2.70 1.69 1cdbA6 ILE 80 H -0.22 0.19 0.19 -0.55 8.25 7.86 1cdbA6 ILE 80 HA -0.18 0.01 0.91 -0.75 4.18 4.17 1cdbA6 ILE 80 HB -0.08 -0.05 0.29 -0.04 1.89 2.00 1cdbA6 ILE 80 HG12 -0.10 0.03 0.11 -0.04 1.49 1.49 1cdbA6 ILE 80 HG13 -0.11 -0.07 0.13 -0.04 1.21 1.12 1cdbA6 ILE 80 HG23 -0.03 0.03 0.09 -0.04 0.93 0.99 1cdbA6 ILE 80 HD13 -0.06 0.01 0.07 -0.04 0.88 0.87 1cdbA6 TYR 81 H -0.05 0.13 0.04 -0.55 8.29 7.86 1cdbA6 TYR 81 HA 0.18 0.37 0.89 -0.75 4.56 5.25 1cdbA6 TYR 81 HB2 0.49 -0.12 -0.00 -0.04 3.06 3.39 1cdbA6 TYR 81 HB3 0.65 -0.05 0.06 -0.04 2.98 3.61 1cdbA6 TYR 81 HD2 0.13 0.07 -0.09 -0.04 7.15 7.22 1cdbA6 TYR 81 HE2 -0.22 0.00 -0.08 -0.04 6.85 6.51 1cdbA6 LYS 82 H 0.33 0.35 0.15 -0.55 8.42 8.70 1cdbA6 LYS 82 HA 0.16 0.04 0.54 -0.75 4.32 4.31 1cdbA6 LYS 82 HB2 0.09 0.10 0.05 -0.04 1.87 2.06 1cdbA6 LYS 82 HB3 0.08 -0.11 -0.05 -0.04 1.79 1.67 1cdbA6 LYS 82 HG2 0.02 0.23 0.03 -0.04 1.46 1.69 1cdbA6 LYS 82 HG3 0.02 -0.03 -0.05 -0.04 1.46 1.36 1cdbA6 LYS 82 HD2 0.01 -0.10 -0.16 -0.04 1.69 1.41 1cdbA6 LYS 82 HD3 -0.04 -0.02 -0.53 -0.04 1.68 1.05 1cdbA6 LYS 82 HE2 -0.05 0.11 -0.12 -0.04 2.99 2.89 1cdbA6 LYS 82 HE3 -0.01 -0.02 -0.11 -0.04 2.99 2.80 1cdbA6 VAL 83 H -0.17 0.37 0.23 -0.55 8.24 8.12 1cdbA6 VAL 83 HA -0.68 0.30 0.94 -0.75 4.13 3.94 1cdbA6 VAL 83 HB -2.45 -0.09 0.03 -0.04 2.12 -0.43 1cdbA6 VAL 83 HG13 -0.23 -0.01 -0.06 -0.04 0.97 0.62 1cdbA6 VAL 83 HG23 -1.16 0.03 -0.08 -0.04 0.95 -0.31 1cdbA6 SER 84 H -0.29 0.40 0.32 -0.55 8.46 8.34 1cdbA6 SER 84 HA -0.24 0.20 0.51 -0.75 4.49 4.20 1cdbA6 SER 84 HB2 -0.20 -0.04 0.03 -0.04 3.95 3.69 1cdbA6 SER 84 HB3 -0.47 -0.02 0.01 -0.04 3.93 3.41 1cdbA6 ILE 85 H -0.27 0.42 0.27 -0.55 8.25 8.12 1cdbA6 ILE 85 HA -0.11 0.22 1.06 -0.75 4.18 4.59 1cdbA6 ILE 85 HB -0.02 0.11 0.10 -0.04 1.89 2.04 1cdbA6 ILE 85 HG12 -0.07 0.14 0.12 -0.04 1.49 1.64 1cdbA6 ILE 85 HG13 -0.06 -0.21 0.17 -0.04 1.21 1.08 1cdbA6 ILE 85 HG23 -0.07 -0.02 -0.07 -0.04 0.93 0.73 1cdbA6 ILE 85 HD13 0.04 0.01 -0.05 -0.04 0.88 0.83 1cdbA6 TYR 86 H 0.12 0.50 0.25 -0.55 8.29 8.62 1cdbA6 TYR 86 HA 0.01 0.19 0.70 -0.75 4.56 4.71 1cdbA6 TYR 86 HB2 0.01 0.04 0.01 -0.04 3.06 3.09 1cdbA6 TYR 86 HB3 0.01 -0.10 -0.13 -0.04 2.98 2.71 1cdbA6 TYR 86 HD2 0.00 -0.01 -0.19 -0.04 7.15 6.91 1cdbA6 TYR 86 HE2 -0.01 0.02 -0.11 -0.04 6.85 6.71 1cdbA6 ASP 87 H 0.11 0.09 0.24 -0.55 8.40 8.29 1cdbA6 ASP 87 HA 0.06 0.10 0.54 -0.75 4.63 4.57 1cdbA6 ASP 87 HB2 0.05 -0.21 0.22 -0.04 2.71 2.73 1cdbA6 ASP 87 HB3 0.04 0.02 0.20 -0.04 2.70 2.91 1cdbA6 THR 88 H 0.04 0.17 -0.07 -0.55 8.28 7.87 1cdbA6 THR 88 HA 0.03 0.17 0.69 -0.75 4.39 4.52 1cdbA6 THR 88 HB 0.03 0.02 -0.04 -0.04 4.32 4.29 1cdbA6 THR 88 HG23 0.02 0.00 -0.03 -0.04 1.22 1.17 1cdbA6 LYS 89 H 0.03 0.01 -0.07 -0.55 8.42 7.83 1cdbA6 LYS 89 HA 0.01 0.16 0.66 -0.75 4.32 4.40 1cdbA6 LYS 89 HB2 0.03 -0.11 0.06 -0.04 1.87 1.81 1cdbA6 LYS 89 HB3 0.02 0.07 -0.06 -0.04 1.79 1.79 1cdbA6 LYS 89 HG2 0.01 0.06 0.03 -0.04 1.46 1.52 1cdbA6 LYS 89 HG3 0.02 -0.07 0.03 -0.04 1.46 1.39 1cdbA6 LYS 89 HD2 0.02 -0.02 0.02 -0.04 1.69 1.66 1cdbA6 LYS 89 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 1cdbA6 LYS 89 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1cdbA6 LYS 89 HE3 0.01 -0.03 0.00 -0.04 2.99 2.94 1cdbA6 GLY 90 H 0.06 -0.19 -0.18 -0.55 8.43 7.57 1cdbA6 GLY 90 HA2 0.08 0.08 0.17 -0.51 4.01 3.83 1cdbA6 GLY 90 HA3 0.02 0.22 0.62 -0.51 4.01 4.36 1cdbA6 LYS 91 H 0.11 -0.07 0.20 -0.55 8.42 8.10 1cdbA6 LYS 91 HA 0.13 0.21 0.81 -0.75 4.32 4.70 1cdbA6 LYS 91 HB2 0.05 -0.10 0.04 -0.04 1.87 1.81 1cdbA6 LYS 91 HB3 0.05 0.11 -0.06 -0.04 1.79 1.84 1cdbA6 LYS 91 HG2 0.03 0.02 -0.05 -0.04 1.46 1.42 1cdbA6 LYS 91 HG3 0.05 0.09 -0.02 -0.04 1.46 1.54 1cdbA6 LYS 91 HD2 0.04 -0.01 -0.71 -0.04 1.69 0.97 1cdbA6 LYS 91 HD3 0.03 -0.08 -0.21 -0.04 1.68 1.38 1cdbA6 LYS 91 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 1cdbA6 LYS 91 HE3 0.02 0.05 -0.09 -0.04 2.99 2.93 1cdbA6 ASN 92 H 0.10 0.17 0.11 -0.55 8.53 8.37 1cdbA6 ASN 92 HA -0.26 0.20 0.46 -0.75 4.76 4.41 1cdbA6 ASN 92 HB2 -0.10 -0.02 0.06 -0.04 2.88 2.77 1cdbA6 ASN 92 HB3 -0.05 0.02 0.14 -0.04 2.79 2.86 1cdbA6 ASN 92 HD21 -0.17 0.01 -0.06 -0.04 7.03 6.76 1cdbA6 ASN 92 HD22 -0.08 0.00 -0.04 -0.04 7.74 7.58 1cdbA6 VAL 93 H -0.09 0.41 0.44 -0.55 8.24 8.45 1cdbA6 VAL 93 HA 0.00 0.16 0.80 -0.75 4.13 4.34 1cdbA6 VAL 93 HB 0.05 0.04 0.04 -0.04 2.12 2.21 1cdbA6 VAL 93 HG13 0.02 -0.00 0.00 -0.04 0.97 0.95 1cdbA6 VAL 93 HG23 0.01 -0.01 0.12 -0.04 0.95 1.03 1cdbA6 LEU 94 H -0.06 0.15 0.24 -0.55 8.37 8.15 1cdbA6 LEU 94 HA -0.03 0.17 0.79 -0.75 4.35 4.54 1cdbA6 LEU 94 HB2 0.07 0.01 -0.08 -0.04 1.64 1.60 1cdbA6 LEU 94 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.55 1cdbA6 LEU 94 HG 0.04 -0.01 -0.06 -0.04 1.64 1.57 1cdbA6 LEU 94 HD13 -0.05 -0.01 -0.18 -0.04 0.93 0.66 1cdbA6 LEU 94 HD23 -0.11 0.03 0.03 -0.04 0.89 0.80 1cdbA6 GLU 95 H -0.06 0.30 0.13 -0.55 8.60 8.42 1cdbA6 GLU 95 HA -0.12 0.12 0.65 -0.75 4.29 4.19 1cdbA6 GLU 95 HB2 -0.09 0.16 0.15 -0.04 2.09 2.26 1cdbA6 GLU 95 HB3 -0.13 -0.08 -0.04 -0.04 1.99 1.70 1cdbA6 GLU 95 HG2 -0.06 -0.03 -0.05 -0.04 2.34 2.15 1cdbA6 GLU 95 HG3 -0.05 0.02 -0.04 -0.04 2.34 2.23 1cdbA6 LYS 96 H -0.05 0.40 0.25 -0.55 8.42 8.46 1cdbA6 LYS 96 HA -0.04 0.19 0.65 -0.75 4.32 4.38 1cdbA6 LYS 96 HB2 0.24 -0.04 -0.11 -0.04 1.87 1.91 1cdbA6 LYS 96 HB3 -0.11 -0.10 -0.04 -0.04 1.79 1.50 1cdbA6 LYS 96 HG2 -0.03 -0.06 -0.51 -0.04 1.46 0.83 1cdbA6 LYS 96 HG3 -0.00 0.02 -0.16 -0.04 1.46 1.28 1cdbA6 LYS 96 HD2 -0.10 -0.07 -0.06 -0.04 1.69 1.41 1cdbA6 LYS 96 HD3 -0.07 0.13 0.08 -0.04 1.68 1.77 1cdbA6 LYS 96 HE2 -0.11 -0.01 -0.02 -0.04 2.99 2.81 1cdbA6 LYS 96 HE3 -0.12 -0.01 -0.04 -0.04 2.99 2.78 1cdbA6 ILE 97 H -0.12 0.14 0.01 -0.55 8.25 7.73 1cdbA6 ILE 97 HA 0.11 0.11 0.83 -0.75 4.18 4.47 1cdbA6 ILE 97 HB -0.04 0.13 0.34 -0.04 1.89 2.27 1cdbA6 ILE 97 HG12 -0.00 -0.01 -0.15 -0.04 1.49 1.29 1cdbA6 ILE 97 HG13 -0.02 -0.16 -0.18 -0.04 1.21 0.80 1cdbA6 ILE 97 HG23 0.02 0.01 0.00 -0.04 0.93 0.92 1cdbA6 ILE 97 HD13 -0.02 0.08 0.07 -0.04 0.88 0.96 1cdbA6 PHE 98 H 0.38 0.33 0.14 -0.55 8.34 8.63 1cdbA6 PHE 98 HA 0.10 0.19 0.61 -0.75 4.62 4.76 1cdbA6 PHE 98 HB2 0.49 -0.06 -0.05 -0.04 3.15 3.49 1cdbA6 PHE 98 HB3 0.42 0.01 -0.00 -0.04 3.06 3.45 1cdbA6 PHE 98 HD2 0.13 0.01 -0.23 -0.04 7.28 7.15 1cdbA6 PHE 98 HE2 0.09 0.03 -0.15 -0.04 7.38 7.31 1cdbA6 PHE 98 HZ 0.17 0.08 -0.14 -0.04 7.32 7.40 1cdbA6 ASP 99 H 0.14 0.18 0.20 -0.55 8.40 8.38 1cdbA6 ASP 99 HA -0.05 0.05 1.03 -0.75 4.63 4.90 1cdbA6 ASP 99 HB2 -0.11 -0.02 0.20 -0.04 2.71 2.74 1cdbA6 ASP 99 HB3 -0.12 0.08 -0.02 -0.04 2.70 2.59 1cdbA6 LEU 100 H -0.15 0.34 0.09 -0.55 8.37 8.10 1cdbA6 LEU 100 HA -0.11 0.12 0.59 -0.75 4.35 4.20 1cdbA6 LEU 100 HB2 -0.08 0.03 -0.02 -0.04 1.64 1.52 1cdbA6 LEU 100 HB3 -0.13 0.01 0.07 -0.04 1.64 1.54 1cdbA6 LEU 100 HG -0.12 0.08 -0.50 -0.04 1.64 1.06 1cdbA6 LEU 100 HD13 -0.14 -0.04 -0.15 -0.04 0.93 0.56 1cdbA6 LEU 100 HD23 -0.09 -0.01 -0.25 -0.04 0.89 0.50 1cdbA6 LYS 101 H -0.25 0.57 0.26 -0.55 8.42 8.45 1cdbA6 LYS 101 HA -0.31 0.05 0.46 -0.75 4.32 3.77 1cdbA6 LYS 101 HB2 -1.57 -0.03 -0.15 -0.04 1.87 0.08 1cdbA6 LYS 101 HB3 -1.53 -0.02 -0.08 -0.04 1.79 0.12 1cdbA6 LYS 101 HG2 -0.40 0.10 0.10 -0.04 1.46 1.22 1cdbA6 LYS 101 HG3 -0.54 0.02 -0.27 -0.04 1.46 0.62 1cdbA6 LYS 101 HD2 -0.88 -0.06 -0.09 -0.04 1.69 0.62 1cdbA6 LYS 101 HD3 -0.49 -0.01 -0.04 -0.04 1.68 1.10 1cdbA6 LYS 101 HE2 -0.21 0.01 -0.04 -0.04 2.99 2.71 1cdbA6 LYS 101 HE3 -0.07 -0.03 -0.03 -0.04 2.99 2.82 1cdbA6 ILE 102 H -0.07 0.17 0.06 -0.55 8.25 7.85 1cdbA6 ILE 102 HA 0.10 0.21 0.60 -0.75 4.18 4.34 1cdbA6 ILE 102 HB 0.04 -0.13 0.02 -0.04 1.89 1.79 1cdbA6 ILE 102 HG12 -0.02 0.02 -0.02 -0.04 1.49 1.43 1cdbA6 ILE 102 HG13 0.03 0.03 -0.16 -0.04 1.21 1.08 1cdbA6 ILE 102 HG23 -0.01 0.06 -0.23 -0.04 0.93 0.71 1cdbA6 ILE 102 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 1cdbA6 GLN 103 H 0.14 0.05 0.06 -0.55 8.47 8.18 1cdbA6 GLN 103 HA 0.21 0.14 0.53 -0.75 4.36 4.49 1cdbA6 GLN 103 HB2 0.09 -0.04 0.10 -0.04 2.15 2.26 1cdbA6 GLN 103 HB3 0.05 0.02 -0.04 -0.04 2.02 2.01 1cdbA6 GLN 103 HG2 0.04 0.07 -0.09 -0.04 2.40 2.37 1cdbA6 GLN 103 HG3 0.32 -0.06 -0.12 -0.04 2.39 2.48 1cdbA6 GLN 103 HE21 -0.06 0.03 -0.03 -0.04 6.97 6.86 1cdbA6 GLN 103 HE22 -0.11 0.01 -0.05 -0.04 7.69 7.51 1cdbA6 GLU 104 H 0.07 0.21 0.02 -0.55 8.60 8.35 1cdbA6 GLU 104 HA 0.03 0.15 0.79 -0.75 4.29 4.51 1cdbA6 GLU 104 HB2 0.05 0.01 0.15 -0.04 2.09 2.25 1cdbA6 GLU 104 HB3 0.03 0.03 0.06 -0.04 1.99 2.07 1cdbA6 GLU 104 HG2 0.03 0.03 -0.13 -0.04 2.34 2.24 1cdbA6 GLU 104 HG3 0.06 -0.00 -0.45 -0.04 2.34 1.91 1cdbA6 ARG 105 H 0.02 0.18 -0.08 -0.55 8.46 8.02 1cdbA6 ARG 105 HA 0.00 0.17 0.40 -0.75 4.34 4.17 1cdbA6 ARG 105 HB2 -0.00 0.05 0.05 -0.04 1.90 1.95 1cdbA6 ARG 105 HB3 -0.00 -0.01 -0.01 -0.04 1.80 1.73 1cdbA6 ARG 105 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 1cdbA6 ARG 105 HG3 0.00 0.03 0.03 -0.04 1.67 1.69 1cdbA6 ARG 105 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1cdbA6 ARG 105 HD3 0.00 0.02 0.00 -0.04 3.22 3.20