============================================================================= 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 13.169 -9.501 -3.733 -99.200 -91.000 TRP6 10 1.020 12.843 -11.025 -5.497 -99.200 -91.000 PHE 24 1.000 2.970 9.359 4.504 -99.200 -91.000 TRP 35 1.040 -0.235 1.391 -2.418 -99.200 -91.000 TRP6 35 1.020 1.936 0.825 -2.998 -99.200 -91.000 PHE 47 1.000 -9.594 2.445 1.641 -99.200 -91.000 PHE 54 1.000 -16.423 0.405 -2.558 -99.200 -91.000 TYR 60 0.840 -3.997 -5.130 -3.538 -99.200 -91.000 PHE 63 1.000 -3.745 1.794 8.856 -99.200 -91.000 HIS 72 0.900 -4.485 -16.616 4.768 -99.200 -91.000 TYR 81 0.840 0.251 -4.278 -5.977 -99.200 -91.000 TYR 86 0.840 -4.088 11.245 -7.049 -99.200 -91.000 PHE 98 1.000 6.978 0.982 -3.201 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cdbA12 LYS 1 HA 0.00 -0.09 0.19 -0.75 4.32 3.68 1cdbA12 LYS 1 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 1cdbA12 LYS 1 HB3 0.01 0.01 -0.13 -0.04 1.79 1.64 1cdbA12 LYS 1 HG2 0.00 -0.01 0.02 -0.04 1.46 1.44 1cdbA12 LYS 1 HG3 0.00 -0.00 0.03 -0.04 1.46 1.44 1cdbA12 LYS 1 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1cdbA12 LYS 1 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1cdbA12 LYS 1 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1cdbA12 LYS 1 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 1cdbA12 GLU 2 H 0.00 0.08 0.06 -0.55 8.60 8.20 1cdbA12 GLU 2 HA 0.00 0.08 0.63 -0.75 4.29 4.25 1cdbA12 GLU 2 HB2 -0.00 0.00 0.07 -0.04 2.09 2.12 1cdbA12 GLU 2 HB3 0.00 -0.04 0.16 -0.04 1.99 2.07 1cdbA12 GLU 2 HG2 -0.00 -0.04 -0.02 -0.04 2.34 2.25 1cdbA12 GLU 2 HG3 -0.00 0.00 -0.18 -0.04 2.34 2.12 1cdbA12 ILE 3 H -0.00 0.20 0.22 -0.55 8.25 8.12 1cdbA12 ILE 3 HA 0.00 0.04 0.66 -0.75 4.18 4.12 1cdbA12 ILE 3 HB 0.00 0.07 0.01 -0.04 1.89 1.93 1cdbA12 ILE 3 HG12 0.01 -0.02 0.01 -0.04 1.49 1.45 1cdbA12 ILE 3 HG13 0.01 -0.00 0.02 -0.04 1.21 1.20 1cdbA12 ILE 3 HG23 -0.00 0.05 -0.00 -0.04 0.93 0.93 1cdbA12 ILE 3 HD13 0.01 -0.06 0.07 -0.04 0.88 0.86 1cdbA12 THR 4 H -0.01 0.07 0.14 -0.55 8.28 7.94 1cdbA12 THR 4 HA -0.01 0.09 0.45 -0.75 4.39 4.15 1cdbA12 THR 4 HB -0.03 -0.05 -0.03 -0.04 4.32 4.17 1cdbA12 THR 4 HG23 -0.02 -0.01 -0.00 -0.04 1.22 1.15 1cdbA12 ASN 5 H -0.03 0.13 0.08 -0.55 8.53 8.16 1cdbA12 ASN 5 HA -0.05 0.18 0.69 -0.75 4.76 4.83 1cdbA12 ASN 5 HB2 -0.03 0.05 0.08 -0.04 2.88 2.94 1cdbA12 ASN 5 HB3 -0.04 -0.03 0.21 -0.04 2.79 2.89 1cdbA12 ASN 5 HD21 -0.04 0.04 0.13 -0.04 7.03 7.12 1cdbA12 ASN 5 HD22 -0.05 -0.05 0.17 -0.04 7.74 7.77 1cdbA12 ALA 6 H -0.06 0.33 -0.36 -0.55 8.40 7.76 1cdbA12 ALA 6 HA -0.19 0.32 0.72 -0.75 4.34 4.44 1cdbA12 ALA 6 HB3 -0.05 -0.00 -0.20 -0.04 1.41 1.11 1cdbA12 LEU 7 H -0.31 0.31 0.12 -0.55 8.37 7.96 1cdbA12 LEU 7 HA -0.07 0.11 0.61 -0.75 4.35 4.25 1cdbA12 LEU 7 HB2 -0.33 -0.05 0.16 -0.04 1.64 1.38 1cdbA12 LEU 7 HB3 -0.03 0.06 -0.04 -0.04 1.64 1.59 1cdbA12 LEU 7 HG -0.44 0.03 -0.01 -0.04 1.64 1.18 1cdbA12 LEU 7 HD13 -0.11 0.00 0.01 -0.04 0.93 0.80 1cdbA12 LEU 7 HD23 -0.07 0.02 -0.13 -0.04 0.89 0.67 1cdbA12 GLU 8 H 0.02 0.19 0.16 -0.55 8.60 8.42 1cdbA12 GLU 8 HA -0.19 0.06 0.64 -0.75 4.29 4.05 1cdbA12 GLU 8 HB2 0.16 0.02 0.04 -0.04 2.09 2.27 1cdbA12 GLU 8 HB3 0.07 0.01 0.09 -0.04 1.99 2.11 1cdbA12 GLU 8 HG2 0.15 -0.00 0.15 -0.04 2.34 2.60 1cdbA12 GLU 8 HG3 0.41 0.00 0.10 -0.04 2.34 2.81 1cdbA12 THR 9 H -0.45 0.46 0.35 -0.55 8.28 8.08 1cdbA12 THR 9 HA 0.03 0.06 0.67 -0.75 4.39 4.40 1cdbA12 THR 9 HB -0.02 0.10 0.03 -0.04 4.32 4.38 1cdbA12 THR 9 HG23 0.07 -0.01 -0.08 -0.04 1.22 1.17 1cdbA12 TRP 10 H 0.18 0.19 0.20 -0.55 7.97 7.99 1cdbA12 TRP 10 HA 0.03 0.30 0.74 -0.75 4.62 4.93 1cdbA12 TRP 10 HB2 0.02 -0.01 -0.00 -0.04 3.23 3.20 1cdbA12 TRP 10 HB3 0.02 0.02 -0.07 -0.04 3.23 3.15 1cdbA12 TRP 10 HD1 0.03 0.10 -0.19 -0.04 7.22 7.12 1cdbA12 TRP 10 HE1 0.02 -0.00 -0.13 -0.04 10.20 10.04 1cdbA12 TRP 10 HE3 0.01 -0.02 -0.35 -0.04 7.59 7.19 1cdbA12 TRP 10 HZ2 0.01 -0.01 -0.06 -0.04 7.44 7.34 1cdbA12 TRP 10 HZ3 0.01 0.19 -0.16 -0.04 7.13 7.13 1cdbA12 TRP 10 HH2 0.01 0.00 -0.04 -0.04 7.19 7.11 1cdbA12 GLY 11 H 0.29 0.22 0.15 -0.55 8.43 8.54 1cdbA12 GLY 11 HA2 0.14 0.06 0.24 -0.51 4.01 3.94 1cdbA12 GLY 11 HA3 0.10 0.05 0.50 -0.51 4.01 4.16 1cdbA12 ALA 12 H 0.07 0.33 0.12 -0.55 8.40 8.37 1cdbA12 ALA 12 HA 0.08 -0.01 0.71 -0.75 4.34 4.36 1cdbA12 ALA 12 HB3 0.05 0.04 -0.09 -0.04 1.41 1.36 1cdbA12 LEU 13 H 0.04 0.15 0.12 -0.55 8.37 8.14 1cdbA12 LEU 13 HA 0.03 0.08 0.44 -0.75 4.35 4.14 1cdbA12 LEU 13 HB2 0.02 0.05 0.14 -0.04 1.64 1.82 1cdbA12 LEU 13 HB3 0.01 -0.02 0.01 -0.04 1.64 1.60 1cdbA12 LEU 13 HG 0.02 -0.11 0.08 -0.04 1.64 1.59 1cdbA12 LEU 13 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 1cdbA12 LEU 13 HD23 0.01 0.01 0.06 -0.04 0.89 0.93 1cdbA12 GLY 14 H 0.02 -0.01 -0.19 -0.55 8.43 7.71 1cdbA12 GLY 14 HA2 0.02 -0.05 0.25 -0.51 4.01 3.72 1cdbA12 GLY 14 HA3 0.03 0.13 0.57 -0.51 4.01 4.22 1cdbA12 GLN 15 H 0.06 0.08 0.09 -0.55 8.47 8.15 1cdbA12 GLN 15 HA 0.06 0.07 0.70 -0.75 4.36 4.44 1cdbA12 GLN 15 HB2 0.04 0.05 -0.62 -0.04 2.15 1.58 1cdbA12 GLN 15 HB3 0.05 0.05 -0.10 -0.04 2.02 1.98 1cdbA12 GLN 15 HG2 0.03 0.16 -0.10 -0.04 2.40 2.46 1cdbA12 GLN 15 HG3 0.03 0.01 0.03 -0.04 2.39 2.42 1cdbA12 GLN 15 HE21 0.05 -0.03 -0.08 -0.04 6.97 6.86 1cdbA12 GLN 15 HE22 0.04 0.04 -0.07 -0.04 7.69 7.66 1cdbA12 ASP 16 H 0.04 0.16 0.16 -0.55 8.40 8.21 1cdbA12 ASP 16 HA 0.05 0.24 0.81 -0.75 4.63 4.97 1cdbA12 ASP 16 HB2 0.00 0.02 0.16 -0.04 2.71 2.84 1cdbA12 ASP 16 HB3 -0.01 0.04 -0.04 -0.04 2.70 2.65 1cdbA12 ILE 17 H 0.01 0.45 0.25 -0.55 8.25 8.41 1cdbA12 ILE 17 HA -0.00 0.11 0.82 -0.75 4.18 4.35 1cdbA12 ILE 17 HB 0.02 0.02 0.02 -0.04 1.89 1.90 1cdbA12 ILE 17 HG12 0.03 0.05 -0.14 -0.04 1.49 1.40 1cdbA12 ILE 17 HG13 0.03 -0.05 -0.74 -0.04 1.21 0.42 1cdbA12 ILE 17 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 1cdbA12 ILE 17 HD13 0.05 -0.03 -0.13 -0.04 0.88 0.73 1cdbA12 ASN 18 H -0.05 0.16 0.14 -0.55 8.53 8.23 1cdbA12 ASN 18 HA -0.15 0.07 0.59 -0.75 4.76 4.51 1cdbA12 ASN 18 HB2 -0.08 -0.05 0.08 -0.04 2.88 2.78 1cdbA12 ASN 18 HB3 -0.14 0.13 0.06 -0.04 2.79 2.81 1cdbA12 ASN 18 HD21 -0.12 -0.06 -0.03 -0.04 7.03 6.78 1cdbA12 ASN 18 HD22 -0.13 0.01 0.00 -0.04 7.74 7.57 1cdbA12 LEU 19 H -0.37 0.11 0.15 -0.55 8.37 7.72 1cdbA12 LEU 19 HA -0.32 0.20 0.81 -0.75 4.35 4.28 1cdbA12 LEU 19 HB2 -1.22 -0.02 0.03 -0.04 1.64 0.39 1cdbA12 LEU 19 HB3 -1.45 0.01 -0.11 -0.04 1.64 0.05 1cdbA12 LEU 19 HG -1.74 -0.02 -0.08 -0.04 1.64 -0.25 1cdbA12 LEU 19 HD13 -0.39 0.02 0.01 -0.04 0.93 0.52 1cdbA12 LEU 19 HD23 -0.21 0.02 -0.20 -0.04 0.89 0.46 1cdbA12 ASP 20 H -0.14 0.30 0.08 -0.55 8.40 8.09 1cdbA12 ASP 20 HA 0.05 0.19 0.56 -0.75 4.63 4.67 1cdbA12 ASP 20 HB2 -0.03 0.04 -0.11 -0.04 2.71 2.57 1cdbA12 ASP 20 HB3 0.03 -0.03 -0.04 -0.04 2.70 2.62 1cdbA12 ILE 21 H 0.13 0.28 0.04 -0.55 8.25 8.15 1cdbA12 ILE 21 HA 0.25 0.18 0.79 -0.75 4.18 4.65 1cdbA12 ILE 21 HB 0.11 -0.06 -0.06 -0.04 1.89 1.84 1cdbA12 ILE 21 HG12 0.05 0.11 -0.22 -0.04 1.49 1.40 1cdbA12 ILE 21 HG13 0.19 0.04 -0.01 -0.04 1.21 1.39 1cdbA12 ILE 21 HG23 -0.20 -0.01 -0.03 -0.04 0.93 0.65 1cdbA12 ILE 21 HD13 -0.01 -0.02 -0.18 -0.04 0.88 0.63 1cdbA12 PRO 22 HA 0.26 0.07 0.56 -0.51 4.44 4.82 1cdbA12 PRO 22 HB2 0.10 -0.00 0.02 -0.04 2.28 2.36 1cdbA12 PRO 22 HB3 0.12 0.01 0.01 -0.04 2.02 2.12 1cdbA12 PRO 22 HG2 0.12 0.04 -0.00 -0.04 2.03 2.15 1cdbA12 PRO 22 HG3 0.12 0.04 0.02 -0.04 2.03 2.17 1cdbA12 PRO 22 HD2 0.22 0.09 0.19 -0.04 3.68 4.14 1cdbA12 PRO 22 HD3 0.19 0.26 -0.01 -0.04 3.65 4.05 1cdbA12 SER 23 H 0.11 0.06 0.10 -0.55 8.46 8.19 1cdbA12 SER 23 HA 0.05 -0.04 0.34 -0.75 4.49 4.09 1cdbA12 SER 23 HB2 0.09 0.17 0.07 -0.04 3.95 4.24 1cdbA12 SER 23 HB3 0.06 -0.02 0.09 -0.04 3.93 4.02 1cdbA12 PHE 24 H -0.06 0.14 0.02 -0.55 8.34 7.90 1cdbA12 PHE 24 HA 0.01 0.09 0.61 -0.75 4.62 4.58 1cdbA12 PHE 24 HB2 0.01 -0.03 -0.02 -0.04 3.15 3.07 1cdbA12 PHE 24 HB3 0.02 0.15 -0.23 -0.04 3.06 2.96 1cdbA12 PHE 24 HD2 0.03 -0.05 -0.23 -0.04 7.28 6.99 1cdbA12 PHE 24 HE2 0.04 0.07 0.01 -0.04 7.38 7.46 1cdbA12 PHE 24 HZ 0.06 -0.05 -0.16 -0.04 7.32 7.13 1cdbA12 GLN 25 H 0.07 0.18 0.08 -0.55 8.47 8.25 1cdbA12 GLN 25 HA -0.07 0.10 0.72 -0.75 4.36 4.36 1cdbA12 GLN 25 HB2 -0.01 -0.01 0.01 -0.04 2.15 2.10 1cdbA12 GLN 25 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 1cdbA12 GLN 25 HG2 -0.00 0.15 -0.17 -0.04 2.40 2.34 1cdbA12 GLN 25 HG3 -0.02 -0.02 0.05 -0.04 2.39 2.35 1cdbA12 GLN 25 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1cdbA12 GLN 25 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.62 1cdbA12 MET 26 H -0.03 0.17 0.15 -0.55 8.47 8.21 1cdbA12 MET 26 HA 0.06 -0.07 0.58 -0.75 4.52 4.33 1cdbA12 MET 26 HB2 -0.00 0.05 0.14 -0.04 2.15 2.30 1cdbA12 MET 26 HB3 0.02 -0.00 -0.03 -0.04 2.03 1.98 1cdbA12 MET 26 HG2 0.06 -0.07 0.02 -0.04 2.63 2.60 1cdbA12 MET 26 HG3 -0.03 0.05 0.05 -0.04 2.56 2.59 1cdbA12 MET 26 HE3 0.02 0.03 -0.00 -0.04 2.10 2.10 1cdbA12 SER 27 H 0.04 -0.09 0.17 -0.55 8.46 8.03 1cdbA12 SER 27 HA 0.01 0.22 0.74 -0.75 4.49 4.71 1cdbA12 SER 27 HB2 0.02 0.09 -0.09 -0.04 3.95 3.92 1cdbA12 SER 27 HB3 0.02 -0.11 0.16 -0.04 3.93 3.97 1cdbA12 ASP 28 H 0.03 0.09 0.17 -0.55 8.40 8.14 1cdbA12 ASP 28 HA 0.02 0.22 0.69 -0.75 4.63 4.81 1cdbA12 ASP 28 HB2 0.02 0.07 0.15 -0.04 2.71 2.90 1cdbA12 ASP 28 HB3 0.03 -0.12 0.12 -0.04 2.70 2.69 1cdbA12 ASP 29 H 0.04 -0.10 -0.03 -0.55 8.40 7.75 1cdbA12 ASP 29 HA 0.04 0.02 0.19 -0.75 4.63 4.12 1cdbA12 ASP 29 HB2 0.02 0.09 0.38 -0.04 2.71 3.16 1cdbA12 ASP 29 HB3 0.02 0.04 0.03 -0.04 2.70 2.75 1cdbA12 ILE 30 H 0.08 0.08 0.08 -0.55 8.25 7.94 1cdbA12 ILE 30 HA 0.06 -0.16 0.21 -0.75 4.18 3.53 1cdbA12 ILE 30 HB 0.08 0.17 -0.01 -0.04 1.89 2.09 1cdbA12 ILE 30 HG12 0.40 0.08 -0.05 -0.04 1.49 1.87 1cdbA12 ILE 30 HG13 0.17 -0.17 0.04 -0.04 1.21 1.21 1cdbA12 ILE 30 HG23 0.07 -0.03 -0.04 -0.04 0.93 0.88 1cdbA12 ILE 30 HD13 0.23 0.06 0.04 -0.04 0.88 1.16 1cdbA12 ASP 31 H 0.05 -0.05 0.15 -0.55 8.40 8.00 1cdbA12 ASP 31 HA 0.04 0.09 0.45 -0.75 4.63 4.46 1cdbA12 ASP 31 HB2 0.03 0.00 -0.01 -0.04 2.71 2.69 1cdbA12 ASP 31 HB3 0.04 0.11 -0.10 -0.04 2.70 2.70 1cdbA12 ASP 32 H 0.07 0.43 0.16 -0.55 8.40 8.52 1cdbA12 ASP 32 HA 0.09 0.16 0.45 -0.75 4.63 4.58 1cdbA12 ASP 32 HB2 0.15 -0.21 0.18 -0.04 2.71 2.79 1cdbA12 ASP 32 HB3 0.06 0.15 0.13 -0.04 2.70 3.00 1cdbA12 ILE 33 H 0.16 0.30 0.22 -0.55 8.25 8.37 1cdbA12 ILE 33 HA 0.02 0.14 0.92 -0.75 4.18 4.51 1cdbA12 ILE 33 HB 0.11 0.05 0.14 -0.04 1.89 2.14 1cdbA12 ILE 33 HG12 0.05 -0.14 -0.44 -0.04 1.49 0.91 1cdbA12 ILE 33 HG13 0.02 0.10 -0.47 -0.04 1.21 0.82 1cdbA12 ILE 33 HG23 0.16 -0.05 -0.13 -0.04 0.93 0.86 1cdbA12 ILE 33 HD13 0.02 0.06 -0.18 -0.04 0.88 0.74 1cdbA12 LYS 34 H -0.05 0.57 0.33 -0.55 8.42 8.72 1cdbA12 LYS 34 HA 0.14 0.07 0.92 -0.75 4.32 4.70 1cdbA12 LYS 34 HB2 0.11 0.00 -0.09 -0.04 1.87 1.85 1cdbA12 LYS 34 HB3 0.08 0.03 0.12 -0.04 1.79 1.98 1cdbA12 LYS 34 HG2 0.07 -0.03 -0.21 -0.04 1.46 1.25 1cdbA12 LYS 34 HG3 0.09 0.02 -0.07 -0.04 1.46 1.45 1cdbA12 LYS 34 HD2 0.03 0.02 -0.10 -0.04 1.69 1.60 1cdbA12 LYS 34 HD3 0.21 -0.02 -0.10 -0.04 1.68 1.72 1cdbA12 LYS 34 HE2 0.04 0.00 -0.09 -0.04 2.99 2.90 1cdbA12 LYS 34 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 1cdbA12 TRP 35 H 0.24 0.54 0.34 -0.55 7.97 8.55 1cdbA12 TRP 35 HA 0.02 0.15 0.87 -0.75 4.62 4.90 1cdbA12 TRP 35 HB2 -0.15 0.10 0.12 -0.04 3.23 3.26 1cdbA12 TRP 35 HB3 -0.25 -0.02 0.02 -0.04 3.23 2.94 1cdbA12 TRP 35 HD1 -0.10 0.04 -0.37 -0.04 7.22 6.75 1cdbA12 TRP 35 HE1 -0.15 -0.04 -0.32 -0.04 10.20 9.64 1cdbA12 TRP 35 HE3 -0.01 0.03 -0.10 -0.04 7.59 7.47 1cdbA12 TRP 35 HZ2 -0.42 -0.04 -0.28 -0.04 7.44 6.66 1cdbA12 TRP 35 HZ3 0.04 -0.07 -0.20 -0.04 7.13 6.85 1cdbA12 TRP 35 HH2 -1.83 0.02 -0.17 -0.04 7.19 5.17 1cdbA12 GLU 36 H 0.22 0.51 0.30 -0.55 8.60 9.08 1cdbA12 GLU 36 HA 0.21 0.03 0.90 -0.75 4.29 4.68 1cdbA12 GLU 36 HB2 0.11 -0.09 -0.18 -0.04 2.09 1.88 1cdbA12 GLU 36 HB3 0.11 -0.04 -0.12 -0.04 1.99 1.90 1cdbA12 GLU 36 HG2 0.05 0.12 -0.01 -0.04 2.34 2.46 1cdbA12 GLU 36 HG3 0.10 0.03 -0.16 -0.04 2.34 2.27 1cdbA12 LYS 37 H 0.15 0.30 0.22 -0.55 8.42 8.53 1cdbA12 LYS 37 HA 0.15 0.28 0.68 -0.75 4.32 4.68 1cdbA12 LYS 37 HB2 0.11 0.17 0.17 -0.04 1.87 2.27 1cdbA12 LYS 37 HB3 0.06 -0.20 0.12 -0.04 1.79 1.73 1cdbA12 LYS 37 HG2 0.00 -0.28 0.09 -0.04 1.46 1.24 1cdbA12 LYS 37 HG3 -0.03 0.24 0.15 -0.04 1.46 1.79 1cdbA12 LYS 37 HD2 0.00 0.12 0.02 -0.04 1.69 1.79 1cdbA12 LYS 37 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1cdbA12 LYS 37 HE2 -0.03 -0.17 0.07 -0.04 2.99 2.82 1cdbA12 LYS 37 HE3 -0.06 0.06 0.05 -0.04 2.99 3.00 1cdbA12 THR 38 H 0.02 0.13 0.07 -0.55 8.28 7.95 1cdbA12 THR 38 HA 0.04 0.25 0.83 -0.75 4.39 4.76 1cdbA12 THR 38 HB 0.01 0.05 -0.03 -0.04 4.32 4.31 1cdbA12 THR 38 HG23 0.05 0.01 -0.17 -0.04 1.22 1.07 1cdbA12 SER 39 H -0.01 0.01 0.10 -0.55 8.46 8.01 1cdbA12 SER 39 HA -0.00 0.15 0.33 -0.75 4.49 4.21 1cdbA12 SER 39 HB2 -0.02 -0.00 0.13 -0.04 3.95 4.01 1cdbA12 SER 39 HB3 -0.02 -0.08 0.16 -0.04 3.93 3.95 1cdbA12 ASP 40 H -0.00 -0.00 -0.02 -0.55 8.40 7.83 1cdbA12 ASP 40 HA 0.01 0.17 0.67 -0.75 4.63 4.71 1cdbA12 ASP 40 HB2 0.00 -0.03 0.04 -0.04 2.71 2.68 1cdbA12 ASP 40 HB3 0.01 -0.08 -0.07 -0.04 2.70 2.51 1cdbA12 LYS 41 H 0.03 -0.19 -0.58 -0.55 8.42 7.13 1cdbA12 LYS 41 HA 0.04 0.21 0.09 -0.75 4.32 3.91 1cdbA12 LYS 41 HB2 0.02 0.13 -0.21 -0.04 1.87 1.77 1cdbA12 LYS 41 HB3 0.02 0.12 0.30 -0.04 1.79 2.19 1cdbA12 LYS 41 HG2 0.03 -0.08 -0.10 -0.04 1.46 1.27 1cdbA12 LYS 41 HG3 0.03 0.04 -0.01 -0.04 1.46 1.49 1cdbA12 LYS 41 HD2 0.02 0.03 -0.02 -0.04 1.69 1.67 1cdbA12 LYS 41 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1cdbA12 LYS 41 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.89 1cdbA12 LYS 41 HE3 0.02 0.00 -0.04 -0.04 2.99 2.94 1cdbA12 LYS 42 H 0.07 0.02 0.07 -0.55 8.42 8.03 1cdbA12 LYS 42 HA 0.04 0.17 0.69 -0.75 4.32 4.47 1cdbA12 LYS 42 HB2 0.03 0.08 -0.50 -0.04 1.87 1.45 1cdbA12 LYS 42 HB3 0.05 -0.09 -0.06 -0.04 1.79 1.65 1cdbA12 LYS 42 HG2 0.04 0.05 -0.32 -0.04 1.46 1.20 1cdbA12 LYS 42 HG3 0.03 0.06 -0.06 -0.04 1.46 1.44 1cdbA12 LYS 42 HD2 0.02 0.01 -0.11 -0.04 1.69 1.56 1cdbA12 LYS 42 HD3 0.02 -0.04 -0.11 -0.04 1.68 1.51 1cdbA12 LYS 42 HE2 0.02 0.04 -0.09 -0.04 2.99 2.92 1cdbA12 LYS 42 HE3 0.02 0.02 -0.07 -0.04 2.99 2.92 1cdbA12 LYS 43 H 0.06 0.22 0.05 -0.55 8.42 8.19 1cdbA12 LYS 43 HA 0.12 0.00 0.59 -0.75 4.32 4.27 1cdbA12 LYS 43 HB2 0.07 0.04 -0.02 -0.04 1.87 1.93 1cdbA12 LYS 43 HB3 0.06 -0.01 0.03 -0.04 1.79 1.84 1cdbA12 LYS 43 HG2 0.04 -0.02 0.09 -0.04 1.46 1.53 1cdbA12 LYS 43 HG3 0.05 0.04 0.09 -0.04 1.46 1.59 1cdbA12 LYS 43 HD2 0.02 0.02 -0.04 -0.04 1.69 1.64 1cdbA12 LYS 43 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 1cdbA12 LYS 43 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.96 1cdbA12 LYS 43 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 1cdbA12 ILE 44 H 0.17 0.18 0.41 -0.55 8.25 8.46 1cdbA12 ILE 44 HA 0.10 0.14 0.75 -0.75 4.18 4.41 1cdbA12 ILE 44 HB 0.06 0.03 0.10 -0.04 1.89 2.04 1cdbA12 ILE 44 HG12 0.18 -0.02 0.11 -0.04 1.49 1.72 1cdbA12 ILE 44 HG13 0.13 0.08 -0.02 -0.04 1.21 1.36 1cdbA12 ILE 44 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 1cdbA12 ILE 44 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 1cdbA12 ALA 45 H 0.27 0.43 0.25 -0.55 8.40 8.81 1cdbA12 ALA 45 HA 0.15 0.07 0.08 -0.75 4.34 3.89 1cdbA12 ALA 45 HB3 0.14 0.04 0.23 -0.04 1.41 1.78 1cdbA12 GLN 46 H 0.08 0.54 0.25 -0.55 8.47 8.80 1cdbA12 GLN 46 HA 0.17 0.11 1.04 -0.75 4.36 4.93 1cdbA12 GLN 46 HB2 0.01 0.06 -0.17 -0.04 2.15 2.01 1cdbA12 GLN 46 HB3 0.07 -0.03 -0.01 -0.04 2.02 2.01 1cdbA12 GLN 46 HG2 0.05 -0.01 -0.15 -0.04 2.40 2.25 1cdbA12 GLN 46 HG3 0.11 0.02 -0.45 -0.04 2.39 2.02 1cdbA12 GLN 46 HE21 0.05 0.01 -0.08 -0.04 6.97 6.90 1cdbA12 GLN 46 HE22 0.01 0.02 -0.08 -0.04 7.69 7.60 1cdbA12 PHE 47 H 0.22 0.49 0.23 -0.55 8.34 8.72 1cdbA12 PHE 47 HA -0.04 -0.01 0.90 -0.75 4.62 4.71 1cdbA12 PHE 47 HB2 0.01 0.12 0.21 -0.04 3.15 3.45 1cdbA12 PHE 47 HB3 -0.03 0.08 0.07 -0.04 3.06 3.14 1cdbA12 PHE 47 HD2 -0.04 -0.00 -0.19 -0.04 7.28 7.01 1cdbA12 PHE 47 HE2 -0.04 -0.08 -0.13 -0.04 7.38 7.09 1cdbA12 PHE 47 HZ -0.02 -0.11 -0.06 -0.04 7.32 7.09 1cdbA12 ARG 48 H -0.18 0.07 0.07 -0.55 8.46 7.87 1cdbA12 ARG 48 HA 0.00 0.08 0.33 -0.75 4.34 4.00 1cdbA12 ARG 48 HB2 -0.07 0.00 0.12 -0.04 1.90 1.91 1cdbA12 ARG 48 HB3 -0.06 0.08 -0.00 -0.04 1.80 1.78 1cdbA12 ARG 48 HG2 -0.11 0.12 -0.16 -0.04 1.67 1.48 1cdbA12 ARG 48 HG3 -0.12 -0.10 -0.12 -0.04 1.67 1.29 1cdbA12 ARG 48 HD2 -0.12 -0.09 -0.04 -0.04 3.22 2.93 1cdbA12 ARG 48 HD3 -0.09 0.11 0.04 -0.04 3.22 3.24 1cdbA12 LYS 49 H -0.08 0.30 0.02 -0.55 8.42 8.10 1cdbA12 LYS 49 HA -0.06 0.09 0.74 -0.75 4.32 4.34 1cdbA12 LYS 49 HB2 -0.02 0.07 -0.19 -0.04 1.87 1.68 1cdbA12 LYS 49 HB3 -0.04 0.02 0.05 -0.04 1.79 1.79 1cdbA12 LYS 49 HG2 -0.02 0.06 -0.02 -0.04 1.46 1.43 1cdbA12 LYS 49 HG3 -0.03 -0.01 -0.17 -0.04 1.46 1.21 1cdbA12 LYS 49 HD2 -0.03 -0.06 0.03 -0.04 1.69 1.59 1cdbA12 LYS 49 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 1cdbA12 LYS 49 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1cdbA12 LYS 49 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1cdbA12 GLU 50 H -0.09 0.16 0.05 -0.55 8.60 8.17 1cdbA12 GLU 50 HA -0.09 -0.01 0.27 -0.75 4.29 3.71 1cdbA12 GLU 50 HB2 -0.04 -0.00 0.16 -0.04 2.09 2.17 1cdbA12 GLU 50 HB3 -0.04 -0.02 0.01 -0.04 1.99 1.89 1cdbA12 GLU 50 HG2 -0.04 0.06 -0.36 -0.04 2.34 1.96 1cdbA12 GLU 50 HG3 -0.04 0.04 -0.03 -0.04 2.34 2.27 1cdbA12 LYS 51 H -0.12 0.13 -0.61 -0.55 8.42 7.28 1cdbA12 LYS 51 HA -0.06 -0.02 0.29 -0.75 4.32 3.78 1cdbA12 LYS 51 HB2 -0.03 -0.03 0.00 -0.04 1.87 1.78 1cdbA12 LYS 51 HB3 -0.03 0.12 0.25 -0.04 1.79 2.09 1cdbA12 LYS 51 HG2 -0.05 0.06 -0.23 -0.04 1.46 1.20 1cdbA12 LYS 51 HG3 -0.05 -0.01 0.00 -0.04 1.46 1.35 1cdbA12 LYS 51 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.59 1cdbA12 LYS 51 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.56 1cdbA12 LYS 51 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.90 1cdbA12 LYS 51 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1cdbA12 GLU 52 H -0.06 0.12 0.01 -0.55 8.60 8.12 1cdbA12 GLU 52 HA 0.01 -0.00 0.28 -0.75 4.29 3.83 1cdbA12 GLU 52 HB2 -0.02 0.14 0.06 -0.04 2.09 2.23 1cdbA12 GLU 52 HB3 0.05 0.03 0.07 -0.04 1.99 2.10 1cdbA12 GLU 52 HG2 0.16 -0.00 0.00 -0.04 2.34 2.46 1cdbA12 GLU 52 HG3 0.05 -0.04 -0.11 -0.04 2.34 2.20 1cdbA12 THR 53 H -0.93 0.12 -0.12 -0.55 8.28 6.79 1cdbA12 THR 53 HA -0.58 0.13 0.77 -0.75 4.39 3.96 1cdbA12 THR 53 HB -0.51 -0.01 0.10 -0.04 4.32 3.85 1cdbA12 THR 53 HG23 -0.34 -0.00 0.04 -0.04 1.22 0.87 1cdbA12 PHE 54 H -0.45 0.68 0.14 -0.55 8.34 8.15 1cdbA12 PHE 54 HA -0.24 0.09 0.93 -0.75 4.62 4.64 1cdbA12 PHE 54 HB2 -0.10 0.06 -0.06 -0.04 3.15 3.01 1cdbA12 PHE 54 HB3 -0.06 -0.07 -0.05 -0.04 3.06 2.85 1cdbA12 PHE 54 HD2 -0.07 0.02 -0.02 -0.04 7.28 7.17 1cdbA12 PHE 54 HE2 -0.04 0.00 0.00 -0.04 7.38 7.30 1cdbA12 PHE 54 HZ -0.04 0.03 -0.01 -0.04 7.32 7.25 1cdbA12 LYS 55 H 0.21 0.07 0.18 -0.55 8.42 8.32 1cdbA12 LYS 55 HA 0.18 0.14 0.88 -0.75 4.32 4.77 1cdbA12 LYS 55 HB2 0.09 0.08 0.26 -0.04 1.87 2.26 1cdbA12 LYS 55 HB3 0.36 -0.06 0.13 -0.04 1.79 2.19 1cdbA12 LYS 55 HG2 0.11 0.24 -0.33 -0.04 1.46 1.43 1cdbA12 LYS 55 HG3 0.10 -0.06 -0.05 -0.04 1.46 1.41 1cdbA12 LYS 55 HD2 0.23 0.03 0.06 -0.04 1.69 1.96 1cdbA12 LYS 55 HD3 0.17 -0.17 0.14 -0.04 1.68 1.79 1cdbA12 LYS 55 HE2 0.11 -0.01 0.02 -0.04 2.99 3.07 1cdbA12 LYS 55 HE3 0.09 -0.11 -0.08 -0.04 2.99 2.84 1cdbA12 GLU 56 H 0.12 -0.11 0.07 -0.55 8.60 8.14 1cdbA12 GLU 56 HA 0.03 -0.12 0.40 -0.75 4.29 3.85 1cdbA12 GLU 56 HB2 0.11 0.31 0.38 -0.04 2.09 2.85 1cdbA12 GLU 56 HB3 0.04 -0.06 0.13 -0.04 1.99 2.06 1cdbA12 GLU 56 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 1cdbA12 GLU 56 HG3 -0.05 -0.10 0.02 -0.04 2.34 2.17 1cdbA12 LYS 57 H 0.05 -0.03 0.09 -0.55 8.42 7.98 1cdbA12 LYS 57 HA 0.05 -0.02 0.34 -0.75 4.32 3.94 1cdbA12 LYS 57 HB2 0.04 -0.09 0.16 -0.04 1.87 1.95 1cdbA12 LYS 57 HB3 0.03 -0.00 0.01 -0.04 1.79 1.79 1cdbA12 LYS 57 HG2 0.07 0.06 -0.04 -0.04 1.46 1.50 1cdbA12 LYS 57 HG3 0.04 -0.03 -0.00 -0.04 1.46 1.43 1cdbA12 LYS 57 HD2 0.04 -0.03 -0.40 -0.04 1.69 1.27 1cdbA12 LYS 57 HD3 0.04 0.06 -0.09 -0.04 1.68 1.66 1cdbA12 LYS 57 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 1cdbA12 LYS 57 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.86 1cdbA12 ASP 58 H 0.05 0.08 0.12 -0.55 8.40 8.11 1cdbA12 ASP 58 HA 0.04 0.10 0.43 -0.75 4.63 4.45 1cdbA12 ASP 58 HB2 0.06 0.02 0.03 -0.04 2.71 2.79 1cdbA12 ASP 58 HB3 0.03 0.01 0.04 -0.04 2.70 2.74 1cdbA12 THR 59 H 0.08 0.02 -0.05 -0.55 8.28 7.77 1cdbA12 THR 59 HA 0.10 0.02 0.53 -0.75 4.39 4.29 1cdbA12 THR 59 HB 0.06 0.09 0.11 -0.04 4.32 4.53 1cdbA12 THR 59 HG23 0.05 0.03 0.09 -0.04 1.22 1.34 1cdbA12 TYR 60 H 0.14 0.35 -0.45 -0.55 8.29 7.78 1cdbA12 TYR 60 HA -0.02 -0.05 0.41 -0.75 4.56 4.14 1cdbA12 TYR 60 HB2 0.02 0.02 -0.01 -0.04 3.06 3.04 1cdbA12 TYR 60 HB3 0.02 0.16 0.19 -0.04 2.98 3.31 1cdbA12 TYR 60 HD2 -0.01 0.11 0.05 -0.04 7.15 7.26 1cdbA12 TYR 60 HE2 -0.22 -0.07 -0.07 -0.04 6.85 6.45 1cdbA12 LYS 61 H -0.17 0.34 0.12 -0.55 8.42 8.15 1cdbA12 LYS 61 HA -0.04 0.10 0.75 -0.75 4.32 4.37 1cdbA12 LYS 61 HB2 -0.01 0.06 0.08 -0.04 1.87 1.95 1cdbA12 LYS 61 HB3 -0.07 0.19 0.25 -0.04 1.79 2.13 1cdbA12 LYS 61 HG2 -0.00 -0.04 -0.07 -0.04 1.46 1.31 1cdbA12 LYS 61 HG3 -0.04 -0.11 -0.31 -0.04 1.46 0.96 1cdbA12 LYS 61 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 1cdbA12 LYS 61 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.58 1cdbA12 LYS 61 HE2 -0.06 0.01 -0.29 -0.04 2.99 2.61 1cdbA12 LYS 61 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 1cdbA12 LEU 62 H -0.03 0.19 0.09 -0.55 8.37 8.08 1cdbA12 LEU 62 HA -0.19 0.13 0.93 -0.75 4.35 4.46 1cdbA12 LEU 62 HB2 0.25 -0.07 0.02 -0.04 1.64 1.80 1cdbA12 LEU 62 HB3 0.04 0.10 -0.01 -0.04 1.64 1.73 1cdbA12 LEU 62 HG 0.15 -0.02 -0.31 -0.04 1.64 1.42 1cdbA12 LEU 62 HD13 0.07 0.01 -0.05 -0.04 0.93 0.92 1cdbA12 LEU 62 HD23 -0.50 0.06 -0.30 -0.04 0.89 0.11 1cdbA12 PHE 63 H -0.01 0.19 -0.13 -0.55 8.34 7.84 1cdbA12 PHE 63 HA -0.27 0.07 0.44 -0.75 4.62 4.11 1cdbA12 PHE 63 HB2 -0.14 0.02 -0.11 -0.04 3.15 2.88 1cdbA12 PHE 63 HB3 -0.11 -0.14 -0.02 -0.04 3.06 2.74 1cdbA12 PHE 63 HD2 -0.07 -0.11 -0.12 -0.04 7.28 6.95 1cdbA12 PHE 63 HE2 -0.03 0.04 -0.10 -0.04 7.38 7.25 1cdbA12 PHE 63 HZ -0.03 0.04 -0.06 -0.04 7.32 7.22 1cdbA12 LYS 64 H -1.31 0.14 0.04 -0.55 8.42 6.74 1cdbA12 LYS 64 HA -0.29 0.25 0.77 -0.75 4.32 4.29 1cdbA12 LYS 64 HB2 -0.46 -0.05 0.19 -0.04 1.87 1.51 1cdbA12 LYS 64 HB3 -0.22 0.07 0.15 -0.04 1.79 1.75 1cdbA12 LYS 64 HG2 -0.42 0.08 -0.06 -0.04 1.46 1.02 1cdbA12 LYS 64 HG3 -0.64 -0.04 -0.12 -0.04 1.46 0.62 1cdbA12 LYS 64 HD2 -0.06 0.02 0.03 -0.04 1.69 1.65 1cdbA12 LYS 64 HD3 0.09 -0.00 -0.00 -0.04 1.68 1.73 1cdbA12 LYS 64 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 1cdbA12 LYS 64 HE3 -0.23 -0.03 0.01 -0.04 2.99 2.71 1cdbA12 ASN 65 H 0.03 0.00 -0.26 -0.55 8.53 7.76 1cdbA12 ASN 65 HA 0.08 0.17 0.18 -0.75 4.76 4.44 1cdbA12 ASN 65 HB2 0.35 -0.11 -0.04 -0.04 2.88 3.04 1cdbA12 ASN 65 HB3 0.23 0.01 -0.04 -0.04 2.79 2.95 1cdbA12 ASN 65 HD21 0.06 -0.02 0.01 -0.04 7.03 7.04 1cdbA12 ASN 65 HD22 0.33 -0.12 -0.12 -0.04 7.74 7.79 1cdbA12 GLY 66 H 0.30 -0.02 -0.05 -0.55 8.43 8.12 1cdbA12 GLY 66 HA2 0.06 0.09 0.23 -0.51 4.01 3.88 1cdbA12 GLY 66 HA3 0.14 0.12 0.49 -0.51 4.01 4.26 1cdbA12 THR 67 H 0.14 0.30 0.13 -0.55 8.28 8.30 1cdbA12 THR 67 HA -0.02 0.31 0.75 -0.75 4.39 4.68 1cdbA12 THR 67 HB 0.04 -0.20 -0.10 -0.04 4.32 4.01 1cdbA12 THR 67 HG23 -0.23 0.02 -0.02 -0.04 1.22 0.94 1cdbA12 LEU 68 H -0.24 0.65 0.39 -0.55 8.37 8.62 1cdbA12 LEU 68 HA -0.28 0.20 0.80 -0.75 4.35 4.31 1cdbA12 LEU 68 HB2 -0.89 -0.03 -0.12 -0.04 1.64 0.55 1cdbA12 LEU 68 HB3 -0.61 -0.31 0.14 -0.04 1.64 0.82 1cdbA12 LEU 68 HG -0.63 0.19 0.16 -0.04 1.64 1.31 1cdbA12 LEU 68 HD13 -1.28 -0.01 -0.07 -0.04 0.93 -0.47 1cdbA12 LEU 68 HD23 -0.59 -0.01 -0.07 -0.04 0.89 0.17 1cdbA12 LYS 69 H -0.21 0.67 0.19 -0.55 8.42 8.51 1cdbA12 LYS 69 HA -0.12 0.05 0.43 -0.75 4.32 3.92 1cdbA12 LYS 69 HB2 -0.11 0.03 -0.11 -0.04 1.87 1.64 1cdbA12 LYS 69 HB3 -0.07 -0.02 0.04 -0.04 1.79 1.69 1cdbA12 LYS 69 HG2 -0.04 0.01 -0.20 -0.04 1.46 1.19 1cdbA12 LYS 69 HG3 -0.06 -0.02 -0.16 -0.04 1.46 1.19 1cdbA12 LYS 69 HD2 -0.08 0.02 -0.07 -0.04 1.69 1.51 1cdbA12 LYS 69 HD3 -0.05 -0.02 -0.08 -0.04 1.68 1.49 1cdbA12 LYS 69 HE2 -0.04 -0.02 -0.10 -0.04 2.99 2.79 1cdbA12 LYS 69 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 1cdbA12 ILE 70 H -0.05 0.47 0.07 -0.55 8.25 8.19 1cdbA12 ILE 70 HA 0.09 0.16 0.56 -0.75 4.18 4.23 1cdbA12 ILE 70 HB 0.06 -0.07 0.30 -0.04 1.89 2.14 1cdbA12 ILE 70 HG12 0.24 0.01 0.03 -0.04 1.49 1.73 1cdbA12 ILE 70 HG13 -0.05 -0.06 0.07 -0.04 1.21 1.12 1cdbA12 ILE 70 HG23 0.18 0.01 0.05 -0.04 0.93 1.13 1cdbA12 ILE 70 HD13 0.16 -0.03 -0.00 -0.04 0.88 0.97 1cdbA12 LYS 71 H 0.08 0.31 0.13 -0.55 8.42 8.38 1cdbA12 LYS 71 HA 0.07 -0.11 0.21 -0.75 4.32 3.74 1cdbA12 LYS 71 HB2 0.05 0.12 -0.14 -0.04 1.87 1.86 1cdbA12 LYS 71 HB3 0.12 -0.09 -0.29 -0.04 1.79 1.49 1cdbA12 LYS 71 HG2 0.10 -0.05 -0.15 -0.04 1.46 1.33 1cdbA12 LYS 71 HG3 0.04 0.01 -0.18 -0.04 1.46 1.29 1cdbA12 LYS 71 HD2 -0.03 -0.02 -0.09 -0.04 1.69 1.51 1cdbA12 LYS 71 HD3 -0.00 -0.00 -0.08 -0.04 1.68 1.55 1cdbA12 LYS 71 HE2 -0.06 -0.00 -0.05 -0.04 2.99 2.83 1cdbA12 LYS 71 HE3 -0.09 -0.02 -0.06 -0.04 2.99 2.79 1cdbA12 HIS 72 H 0.13 0.07 0.03 -0.55 8.41 8.10 1cdbA12 HIS 72 HA 0.01 -0.10 0.13 -0.75 4.63 3.92 1cdbA12 HIS 72 HB2 0.01 -0.02 -0.12 -0.04 3.26 3.09 1cdbA12 HIS 72 HB3 0.01 -0.04 -0.06 -0.04 3.20 3.06 1cdbA12 HIS 72 HD2 0.01 0.06 -0.38 -0.04 6.97 6.62 1cdbA12 HIS 72 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.69 1cdbA12 LEU 73 H 0.04 0.39 0.16 -0.55 8.37 8.40 1cdbA12 LEU 73 HA -0.04 -0.12 0.09 -0.75 4.35 3.53 1cdbA12 LEU 73 HB2 -0.08 0.19 0.32 -0.04 1.64 2.03 1cdbA12 LEU 73 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.55 1cdbA12 LEU 73 HG -0.23 0.05 -0.02 -0.04 1.64 1.41 1cdbA12 LEU 73 HD13 -0.14 0.02 0.09 -0.04 0.93 0.85 1cdbA12 LEU 73 HD23 -0.06 -0.05 0.05 -0.04 0.89 0.79 1cdbA12 LYS 74 H -0.02 0.12 0.12 -0.55 8.42 8.09 1cdbA12 LYS 74 HA 0.01 0.04 0.44 -0.75 4.32 4.06 1cdbA12 LYS 74 HB2 0.00 -0.08 0.21 -0.04 1.87 1.96 1cdbA12 LYS 74 HB3 -0.00 0.02 0.16 -0.04 1.79 1.92 1cdbA12 LYS 74 HG2 -0.02 0.04 0.04 -0.04 1.46 1.48 1cdbA12 LYS 74 HG3 -0.01 0.01 -0.15 -0.04 1.46 1.26 1cdbA12 LYS 74 HD2 -0.01 0.07 0.01 -0.04 1.69 1.72 1cdbA12 LYS 74 HD3 -0.01 -0.05 0.05 -0.04 1.68 1.63 1cdbA12 LYS 74 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.97 1cdbA12 LYS 74 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 1cdbA12 THR 75 H -0.00 0.08 0.11 -0.55 8.28 7.92 1cdbA12 THR 75 HA -0.01 0.15 0.38 -0.75 4.39 4.15 1cdbA12 THR 75 HB -0.01 -0.03 0.09 -0.04 4.32 4.33 1cdbA12 THR 75 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 1cdbA12 ASP 76 H -0.01 0.04 -0.16 -0.55 8.40 7.71 1cdbA12 ASP 76 HA -0.03 0.12 0.66 -0.75 4.63 4.64 1cdbA12 ASP 76 HB2 -0.02 -0.04 0.05 -0.04 2.71 2.67 1cdbA12 ASP 76 HB3 -0.02 -0.02 0.14 -0.04 2.70 2.77 1cdbA12 ASP 77 H -0.03 0.22 -0.15 -0.55 8.40 7.90 1cdbA12 ASP 77 HA -0.01 0.03 0.39 -0.75 4.63 4.29 1cdbA12 ASP 77 HB2 -0.01 -0.09 -0.33 -0.04 2.71 2.24 1cdbA12 ASP 77 HB3 0.00 0.35 -0.20 -0.04 2.70 2.81 1cdbA12 GLN 78 H -0.02 0.30 0.13 -0.55 8.47 8.33 1cdbA12 GLN 78 HA 0.03 0.09 0.83 -0.75 4.36 4.56 1cdbA12 GLN 78 HB2 0.04 -0.04 -0.00 -0.04 2.15 2.11 1cdbA12 GLN 78 HB3 0.05 0.08 -0.30 -0.04 2.02 1.81 1cdbA12 GLN 78 HG2 0.00 0.16 0.04 -0.04 2.40 2.57 1cdbA12 GLN 78 HG3 -0.00 -0.06 -0.13 -0.04 2.39 2.15 1cdbA12 GLN 78 HE21 0.04 0.05 0.02 -0.04 6.97 7.04 1cdbA12 GLN 78 HE22 0.02 -0.18 -0.15 -0.04 7.69 7.35 1cdbA12 ASP 79 H -0.08 0.18 0.20 -0.55 8.40 8.15 1cdbA12 ASP 79 HA -0.19 0.24 0.86 -0.75 4.63 4.79 1cdbA12 ASP 79 HB2 -0.28 0.02 -0.06 -0.04 2.71 2.36 1cdbA12 ASP 79 HB3 -0.32 -0.00 0.04 -0.04 2.70 2.37 1cdbA12 ILE 80 H -0.25 0.11 0.19 -0.55 8.25 7.75 1cdbA12 ILE 80 HA -0.21 -0.11 0.66 -0.75 4.18 3.77 1cdbA12 ILE 80 HB -0.13 -0.14 0.20 -0.04 1.89 1.78 1cdbA12 ILE 80 HG12 -0.13 -0.00 0.14 -0.04 1.49 1.46 1cdbA12 ILE 80 HG13 -0.09 0.01 0.07 -0.04 1.21 1.17 1cdbA12 ILE 80 HG23 -0.05 0.03 0.13 -0.04 0.93 1.00 1cdbA12 ILE 80 HD13 -0.14 0.02 -0.11 -0.04 0.88 0.61 1cdbA12 TYR 81 H 0.07 0.33 0.07 -0.55 8.29 8.21 1cdbA12 TYR 81 HA 0.19 0.25 0.89 -0.75 4.56 5.14 1cdbA12 TYR 81 HB2 0.46 -0.10 -0.07 -0.04 3.06 3.31 1cdbA12 TYR 81 HB3 0.72 -0.01 0.03 -0.04 2.98 3.69 1cdbA12 TYR 81 HD2 0.11 0.02 -0.15 -0.04 7.15 7.08 1cdbA12 TYR 81 HE2 -0.02 -0.04 -0.06 -0.04 6.85 6.68 1cdbA12 LYS 82 H 0.36 0.54 0.27 -0.55 8.42 9.04 1cdbA12 LYS 82 HA 0.14 0.00 0.60 -0.75 4.32 4.30 1cdbA12 LYS 82 HB2 0.08 0.00 0.03 -0.04 1.87 1.94 1cdbA12 LYS 82 HB3 0.07 -0.01 -0.03 -0.04 1.79 1.78 1cdbA12 LYS 82 HG2 -0.04 0.05 -0.16 -0.04 1.46 1.28 1cdbA12 LYS 82 HG3 0.00 0.07 0.11 -0.04 1.46 1.59 1cdbA12 LYS 82 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 1cdbA12 LYS 82 HD3 -0.01 0.00 -0.07 -0.04 1.68 1.55 1cdbA12 LYS 82 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.90 1cdbA12 LYS 82 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1cdbA12 VAL 83 H -0.21 0.40 0.19 -0.55 8.24 8.07 1cdbA12 VAL 83 HA -0.88 0.28 0.94 -0.75 4.13 3.72 1cdbA12 VAL 83 HB -2.60 -0.08 -0.05 -0.04 2.12 -0.66 1cdbA12 VAL 83 HG13 -0.18 -0.03 -0.08 -0.04 0.97 0.64 1cdbA12 VAL 83 HG23 -0.99 0.02 -0.13 -0.04 0.95 -0.19 1cdbA12 SER 84 H -0.34 0.46 0.34 -0.55 8.46 8.37 1cdbA12 SER 84 HA -0.26 0.29 0.79 -0.75 4.49 4.56 1cdbA12 SER 84 HB2 -0.01 -0.06 0.02 -0.04 3.95 3.86 1cdbA12 SER 84 HB3 -0.45 -0.03 0.02 -0.04 3.93 3.44 1cdbA12 ILE 85 H -0.31 0.44 0.31 -0.55 8.25 8.14 1cdbA12 ILE 85 HA -0.08 0.28 0.91 -0.75 4.18 4.55 1cdbA12 ILE 85 HB -0.20 -0.10 0.16 -0.04 1.89 1.71 1cdbA12 ILE 85 HG12 -0.16 0.08 0.12 -0.04 1.49 1.50 1cdbA12 ILE 85 HG13 -0.26 -0.06 -0.33 -0.04 1.21 0.52 1cdbA12 ILE 85 HG23 -0.09 0.02 -0.09 -0.04 0.93 0.74 1cdbA12 ILE 85 HD13 -0.47 -0.00 -0.04 -0.04 0.88 0.33 1cdbA12 TYR 86 H 0.16 0.50 0.22 -0.55 8.29 8.62 1cdbA12 TYR 86 HA -0.02 0.24 0.74 -0.75 4.56 4.76 1cdbA12 TYR 86 HB2 -0.02 0.08 0.01 -0.04 3.06 3.09 1cdbA12 TYR 86 HB3 -0.02 -0.17 -0.06 -0.04 2.98 2.69 1cdbA12 TYR 86 HD2 -0.03 -0.01 -0.32 -0.04 7.15 6.75 1cdbA12 TYR 86 HE2 -0.03 0.02 -0.12 -0.04 6.85 6.68 1cdbA12 ASP 87 H 0.11 -0.16 0.23 -0.55 8.40 8.03 1cdbA12 ASP 87 HA 0.05 0.06 0.36 -0.75 4.63 4.35 1cdbA12 ASP 87 HB2 0.04 -0.07 0.16 -0.04 2.71 2.80 1cdbA12 ASP 87 HB3 0.04 -0.07 0.12 -0.04 2.70 2.75 1cdbA12 THR 88 H 0.03 0.14 -0.03 -0.55 8.28 7.87 1cdbA12 THR 88 HA 0.02 0.15 0.65 -0.75 4.39 4.46 1cdbA12 THR 88 HB 0.01 0.04 0.11 -0.04 4.32 4.44 1cdbA12 THR 88 HG23 0.02 -0.00 0.03 -0.04 1.22 1.23 1cdbA12 LYS 89 H 0.02 0.00 -0.06 -0.55 8.42 7.83 1cdbA12 LYS 89 HA 0.01 0.18 0.58 -0.75 4.32 4.33 1cdbA12 LYS 89 HB2 0.02 -0.12 0.00 -0.04 1.87 1.74 1cdbA12 LYS 89 HB3 0.02 0.08 -0.06 -0.04 1.79 1.79 1cdbA12 LYS 89 HG2 0.01 0.07 0.01 -0.04 1.46 1.51 1cdbA12 LYS 89 HG3 0.01 -0.05 0.02 -0.04 1.46 1.40 1cdbA12 LYS 89 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.61 1cdbA12 LYS 89 HD3 0.01 0.03 -0.02 -0.04 1.68 1.67 1cdbA12 LYS 89 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1cdbA12 LYS 89 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 1cdbA12 GLY 90 H 0.05 -0.18 -0.36 -0.55 8.43 7.40 1cdbA12 GLY 90 HA2 0.09 -0.00 0.19 -0.51 4.01 3.78 1cdbA12 GLY 90 HA3 0.01 0.23 0.62 -0.51 4.01 4.37 1cdbA12 LYS 91 H 0.13 -0.21 0.19 -0.55 8.42 7.97 1cdbA12 LYS 91 HA 0.13 0.23 0.78 -0.75 4.32 4.69 1cdbA12 LYS 91 HB2 0.04 -0.15 0.03 -0.04 1.87 1.75 1cdbA12 LYS 91 HB3 0.03 0.11 -0.08 -0.04 1.79 1.80 1cdbA12 LYS 91 HG2 0.04 0.11 -0.07 -0.04 1.46 1.50 1cdbA12 LYS 91 HG3 0.04 -0.03 -0.49 -0.04 1.46 0.95 1cdbA12 LYS 91 HD2 0.02 0.03 -0.06 -0.04 1.69 1.64 1cdbA12 LYS 91 HD3 0.02 0.06 -0.08 -0.04 1.68 1.64 1cdbA12 LYS 91 HE2 0.02 -0.04 -0.10 -0.04 2.99 2.83 1cdbA12 LYS 91 HE3 0.02 -0.08 -0.05 -0.04 2.99 2.84 1cdbA12 ASN 92 H 0.02 0.19 0.09 -0.55 8.53 8.29 1cdbA12 ASN 92 HA -0.50 0.15 0.43 -0.75 4.76 4.09 1cdbA12 ASN 92 HB2 -0.33 -0.02 0.06 -0.04 2.88 2.55 1cdbA12 ASN 92 HB3 -0.14 0.02 0.15 -0.04 2.79 2.78 1cdbA12 ASN 92 HD21 -0.17 0.03 -0.09 -0.04 7.03 6.75 1cdbA12 ASN 92 HD22 -0.12 -0.01 -0.05 -0.04 7.74 7.52 1cdbA12 VAL 93 H -0.17 0.40 0.48 -0.55 8.24 8.40 1cdbA12 VAL 93 HA -0.06 0.13 0.76 -0.75 4.13 4.21 1cdbA12 VAL 93 HB -0.03 0.02 0.01 -0.04 2.12 2.08 1cdbA12 VAL 93 HG13 -0.01 -0.02 0.02 -0.04 0.97 0.92 1cdbA12 VAL 93 HG23 -0.04 -0.01 0.08 -0.04 0.95 0.94 1cdbA12 LEU 94 H -0.17 0.20 0.24 -0.55 8.37 8.10 1cdbA12 LEU 94 HA -0.07 0.18 0.80 -0.75 4.35 4.51 1cdbA12 LEU 94 HB2 -0.07 -0.06 -0.05 -0.04 1.64 1.42 1cdbA12 LEU 94 HB3 -0.16 -0.05 0.07 -0.04 1.64 1.45 1cdbA12 LEU 94 HG -0.07 0.01 -0.09 -0.04 1.64 1.45 1cdbA12 LEU 94 HD13 0.01 0.03 0.03 -0.04 0.93 0.96 1cdbA12 LEU 94 HD23 -0.12 0.01 -0.12 -0.04 0.89 0.62 1cdbA12 GLU 95 H -0.08 0.30 0.17 -0.55 8.60 8.45 1cdbA12 GLU 95 HA -0.15 0.28 0.90 -0.75 4.29 4.57 1cdbA12 GLU 95 HB2 -0.12 -0.03 -0.19 -0.04 2.09 1.70 1cdbA12 GLU 95 HB3 -0.08 -0.01 0.05 -0.04 1.99 1.92 1cdbA12 GLU 95 HG2 -0.06 -0.04 -0.05 -0.04 2.34 2.14 1cdbA12 GLU 95 HG3 -0.06 0.00 -0.17 -0.04 2.34 2.07 1cdbA12 LYS 96 H -0.10 0.51 0.32 -0.55 8.42 8.59 1cdbA12 LYS 96 HA -0.05 0.16 0.67 -0.75 4.32 4.35 1cdbA12 LYS 96 HB2 0.14 -0.08 -0.03 -0.04 1.87 1.86 1cdbA12 LYS 96 HB3 -0.02 0.06 0.10 -0.04 1.79 1.89 1cdbA12 LYS 96 HG2 -0.00 0.10 -0.06 -0.04 1.46 1.46 1cdbA12 LYS 96 HG3 0.07 -0.02 -0.01 -0.04 1.46 1.46 1cdbA12 LYS 96 HD2 -0.07 0.05 0.22 -0.04 1.69 1.85 1cdbA12 LYS 96 HD3 -0.03 -0.02 0.08 -0.04 1.68 1.67 1cdbA12 LYS 96 HE2 -0.13 -0.03 0.03 -0.04 2.99 2.82 1cdbA12 LYS 96 HE3 -0.33 0.06 0.13 -0.04 2.99 2.81 1cdbA12 ILE 97 H -0.13 0.39 0.35 -0.55 8.25 8.31 1cdbA12 ILE 97 HA 0.07 0.09 0.96 -0.75 4.18 4.55 1cdbA12 ILE 97 HB -0.06 0.03 0.02 -0.04 1.89 1.83 1cdbA12 ILE 97 HG12 -0.01 0.05 -0.12 -0.04 1.49 1.37 1cdbA12 ILE 97 HG13 -0.04 -0.01 -0.14 -0.04 1.21 0.99 1cdbA12 ILE 97 HG23 0.02 0.01 0.09 -0.04 0.93 1.01 1cdbA12 ILE 97 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 1cdbA12 PHE 98 H 0.21 0.65 0.37 -0.55 8.34 9.02 1cdbA12 PHE 98 HA 0.09 0.06 0.85 -0.75 4.62 4.86 1cdbA12 PHE 98 HB2 0.47 -0.05 -0.21 -0.04 3.15 3.32 1cdbA12 PHE 98 HB3 0.34 -0.02 0.00 -0.04 3.06 3.35 1cdbA12 PHE 98 HD2 0.10 -0.06 -0.21 -0.04 7.28 7.07 1cdbA12 PHE 98 HE2 0.09 0.00 -0.05 -0.04 7.38 7.39 1cdbA12 PHE 98 HZ 0.16 0.07 0.02 -0.04 7.32 7.52 1cdbA12 ASP 99 H 0.20 0.29 0.16 -0.55 8.40 8.50 1cdbA12 ASP 99 HA -0.05 -0.04 0.89 -0.75 4.63 4.69 1cdbA12 ASP 99 HB2 -0.14 0.03 0.13 -0.04 2.71 2.69 1cdbA12 ASP 99 HB3 -0.17 -0.01 0.01 -0.04 2.70 2.49 1cdbA12 LEU 100 H -0.15 0.35 -0.08 -0.55 8.37 7.94 1cdbA12 LEU 100 HA -0.16 0.29 0.86 -0.75 4.35 4.58 1cdbA12 LEU 100 HB2 0.00 -0.06 -0.02 -0.04 1.64 1.52 1cdbA12 LEU 100 HB3 -0.07 0.01 0.06 -0.04 1.64 1.59 1cdbA12 LEU 100 HG -0.05 0.00 -0.39 -0.04 1.64 1.17 1cdbA12 LEU 100 HD13 -0.03 0.05 -0.23 -0.04 0.93 0.68 1cdbA12 LEU 100 HD23 0.03 -0.03 -0.12 -0.04 0.89 0.74 1cdbA12 LYS 101 H -0.50 0.57 0.27 -0.55 8.42 8.20 1cdbA12 LYS 101 HA -0.18 0.12 0.72 -0.75 4.32 4.23 1cdbA12 LYS 101 HB2 -1.28 0.05 0.06 -0.04 1.87 0.66 1cdbA12 LYS 101 HB3 -0.44 0.04 0.07 -0.04 1.79 1.42 1cdbA12 LYS 101 HG2 -0.18 0.01 0.03 -0.04 1.46 1.27 1cdbA12 LYS 101 HG3 -0.33 -0.05 -0.18 -0.04 1.46 0.85 1cdbA12 LYS 101 HD2 -0.10 0.03 0.00 -0.04 1.69 1.58 1cdbA12 LYS 101 HD3 -0.09 -0.02 -0.01 -0.04 1.68 1.53 1cdbA12 LYS 101 HE2 -0.57 0.01 -0.03 -0.04 2.99 2.36 1cdbA12 LYS 101 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1cdbA12 ILE 102 H 0.04 0.18 0.13 -0.55 8.25 8.05 1cdbA12 ILE 102 HA 0.19 0.06 0.63 -0.75 4.18 4.31 1cdbA12 ILE 102 HB 0.09 -0.07 -0.09 -0.04 1.89 1.78 1cdbA12 ILE 102 HG12 0.04 -0.02 0.01 -0.04 1.49 1.48 1cdbA12 ILE 102 HG13 0.07 0.03 -0.17 -0.04 1.21 1.10 1cdbA12 ILE 102 HG23 0.04 0.01 -0.38 -0.04 0.93 0.55 1cdbA12 ILE 102 HD13 0.02 0.00 -0.09 -0.04 0.88 0.77 1cdbA12 GLN 103 H 0.16 0.23 0.16 -0.55 8.47 8.47 1cdbA12 GLN 103 HA 0.15 0.14 0.57 -0.75 4.36 4.46 1cdbA12 GLN 103 HB2 0.08 0.11 0.21 -0.04 2.15 2.50 1cdbA12 GLN 103 HB3 -0.01 -0.06 0.00 -0.04 2.02 1.92 1cdbA12 GLN 103 HG2 -0.18 0.01 -0.08 -0.04 2.40 2.11 1cdbA12 GLN 103 HG3 0.34 -0.08 -0.08 -0.04 2.39 2.53 1cdbA12 GLN 103 HE21 -0.09 -0.00 -0.04 -0.04 6.97 6.79 1cdbA12 GLN 103 HE22 -0.19 -0.01 -0.04 -0.04 7.69 7.41 1cdbA12 GLU 104 H 0.02 0.26 0.03 -0.55 8.60 8.36 1cdbA12 GLU 104 HA 0.03 0.07 0.79 -0.75 4.29 4.42 1cdbA12 GLU 104 HB2 0.02 0.02 0.07 -0.04 2.09 2.16 1cdbA12 GLU 104 HB3 0.04 0.02 -0.03 -0.04 1.99 1.97 1cdbA12 GLU 104 HG2 0.05 -0.01 -0.02 -0.04 2.34 2.32 1cdbA12 GLU 104 HG3 0.08 0.03 -0.11 -0.04 2.34 2.30 1cdbA12 ARG 105 H 0.00 0.12 -0.04 -0.55 8.46 8.00 1cdbA12 ARG 105 HA -0.01 0.06 0.17 -0.75 4.34 3.81 1cdbA12 ARG 105 HB2 -0.01 0.18 0.18 -0.04 1.90 2.21 1cdbA12 ARG 105 HB3 -0.01 0.01 0.08 -0.04 1.80 1.84 1cdbA12 ARG 105 HG2 0.00 -0.04 -0.28 -0.04 1.67 1.31 1cdbA12 ARG 105 HG3 -0.00 0.03 -0.04 -0.04 1.67 1.61 1cdbA12 ARG 105 HD2 0.00 -0.03 0.01 -0.04 3.22 3.15 1cdbA12 ARG 105 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17