============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 2 1.000 11.957 31.744 17.871 -99.200 -91.000 PHE 24 1.000 10.929 25.390 6.310 -99.200 -91.000 HIS 26 0.900 16.562 22.007 7.033 -99.200 -91.000 PHE 29 1.000 12.119 30.512 8.952 -99.200 -91.000 PHE 30 1.000 16.495 26.446 11.463 -99.200 -91.000 PHE 47 1.000 14.382 21.066 21.440 -99.200 -91.000 PHE 57 1.000 12.473 13.501 22.705 -99.200 -91.000 PHE 66 1.000 10.865 26.288 11.935 -99.200 -91.000 PHE 70 1.000 10.938 30.990 13.743 -99.200 -91.000 PHE 85 1.000 12.422 21.838 9.918 -99.200 -91.000 PHE 102 1.000 15.957 23.794 16.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cdpA1 ALA 1 HA -0.14 -0.06 0.15 -0.75 4.34 3.53 1cdpA1 ALA 1 HB3 -0.37 0.01 0.02 -0.04 1.41 1.03 1cdpA1 PHE 2 H 0.12 0.26 0.15 -0.55 8.34 8.32 1cdpA1 PHE 2 HA -0.03 0.19 0.75 -0.75 4.62 4.78 1cdpA1 PHE 2 HB2 0.02 0.01 -0.01 -0.04 3.15 3.14 1cdpA1 PHE 2 HB3 0.06 -0.05 -0.11 -0.04 3.06 2.93 1cdpA1 PHE 2 HD2 -0.29 0.12 -0.05 -0.04 7.28 7.02 1cdpA1 PHE 2 HE2 -0.52 -0.06 -0.13 -0.04 7.38 6.63 1cdpA1 PHE 2 HZ -0.15 0.03 -0.04 -0.04 7.32 7.11 1cdpA1 ALA 3 H 0.11 0.18 0.02 -0.55 8.40 8.16 1cdpA1 ALA 3 HA 0.10 -0.01 0.47 -0.75 4.34 4.15 1cdpA1 ALA 3 HB3 0.07 0.03 0.13 -0.04 1.41 1.60 1cdpA1 GLY 4 H 0.08 0.20 0.44 -0.55 8.43 8.61 1cdpA1 GLY 4 HA2 0.04 -0.06 0.35 -0.51 4.01 3.83 1cdpA1 GLY 4 HA3 0.03 0.13 0.55 -0.51 4.01 4.21 1cdpA1 VAL 5 H 0.10 1.28 0.29 -0.55 8.24 9.37 1cdpA1 VAL 5 HA 0.08 0.11 0.87 -0.75 4.13 4.43 1cdpA1 VAL 5 HB 0.10 0.10 0.09 -0.04 2.12 2.36 1cdpA1 VAL 5 HG13 0.18 -0.02 0.16 -0.04 0.97 1.24 1cdpA1 VAL 5 HG23 0.05 -0.01 -0.08 -0.04 0.95 0.86 1cdpA1 LEU 6 H 0.10 0.39 0.10 -0.55 8.37 8.41 1cdpA1 LEU 6 HA 0.08 0.10 0.38 -0.75 4.35 4.17 1cdpA1 LEU 6 HB2 0.19 -0.09 -0.16 -0.04 1.64 1.54 1cdpA1 LEU 6 HB3 0.09 0.07 0.06 -0.04 1.64 1.82 1cdpA1 LEU 6 HG 0.20 0.25 0.08 -0.04 1.64 2.12 1cdpA1 LEU 6 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.78 1cdpA1 LEU 6 HD23 0.08 0.08 -0.03 -0.04 0.89 0.97 1cdpA1 ASN 7 H 0.04 0.27 0.17 -0.55 8.53 8.45 1cdpA1 ASN 7 HA 0.04 0.21 0.91 -0.75 4.76 5.16 1cdpA1 ASN 7 HB2 0.02 -0.16 0.07 -0.04 2.88 2.77 1cdpA1 ASN 7 HB3 0.03 0.08 0.13 -0.04 2.79 2.99 1cdpA1 ASN 7 HD21 0.02 0.07 0.01 -0.04 7.03 7.09 1cdpA1 ASN 7 HD22 0.03 0.02 -0.04 -0.04 7.74 7.71 1cdpA1 ASP 8 H 0.04 0.22 0.22 -0.55 8.40 8.33 1cdpA1 ASP 8 HA 0.05 0.12 0.40 -0.75 4.63 4.45 1cdpA1 ASP 8 HB2 0.02 -0.04 0.15 -0.04 2.71 2.79 1cdpA1 ASP 8 HB3 0.03 0.07 0.07 -0.04 2.70 2.83 1cdpA1 ALA 9 H 0.01 0.10 -0.08 -0.55 8.40 7.88 1cdpA1 ALA 9 HA 0.00 0.09 0.49 -0.75 4.34 4.17 1cdpA1 ALA 9 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 1cdpA1 ASP 10 H -0.01 0.07 -0.25 -0.55 8.40 7.66 1cdpA1 ASP 10 HA -0.06 0.07 0.41 -0.75 4.63 4.30 1cdpA1 ASP 10 HB2 -0.02 0.08 0.21 -0.04 2.71 2.94 1cdpA1 ASP 10 HB3 -0.08 0.22 0.17 -0.04 2.70 2.97 1cdpA1 ILE 11 H -0.01 0.49 -0.13 -0.55 8.25 8.05 1cdpA1 ILE 11 HA -0.13 0.03 0.35 -0.75 4.18 3.69 1cdpA1 ILE 11 HB 0.07 0.08 0.07 -0.04 1.89 2.07 1cdpA1 ILE 11 HG12 0.16 -0.01 -0.04 -0.04 1.49 1.55 1cdpA1 ILE 11 HG13 0.06 0.08 -0.07 -0.04 1.21 1.23 1cdpA1 ILE 11 HG23 0.16 0.03 -0.17 -0.04 0.93 0.91 1cdpA1 ILE 11 HD13 0.20 0.01 -0.18 -0.04 0.88 0.88 1cdpA1 ALA 12 H 0.00 0.43 -0.15 -0.55 8.40 8.14 1cdpA1 ALA 12 HA 0.03 0.01 0.32 -0.75 4.34 3.95 1cdpA1 ALA 12 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1cdpA1 ALA 13 H -0.03 0.56 -0.19 -0.55 8.40 8.19 1cdpA1 ALA 13 HA -0.02 0.01 0.41 -0.75 4.34 3.99 1cdpA1 ALA 13 HB3 -0.04 0.02 0.07 -0.04 1.41 1.42 1cdpA1 ALA 14 H -0.13 0.61 -0.21 -0.55 8.40 8.13 1cdpA1 ALA 14 HA -0.16 -0.01 0.42 -0.75 4.34 3.84 1cdpA1 ALA 14 HB3 -0.70 0.02 0.09 -0.04 1.41 0.78 1cdpA1 LEU 15 H 0.02 0.60 -0.13 -0.55 8.37 8.32 1cdpA1 LEU 15 HA 0.19 -0.02 0.39 -0.75 4.35 4.16 1cdpA1 LEU 15 HB2 0.07 0.20 0.13 -0.04 1.64 2.00 1cdpA1 LEU 15 HB3 0.08 -0.02 -0.08 -0.04 1.64 1.57 1cdpA1 LEU 15 HG 0.11 -0.06 -0.03 -0.04 1.64 1.62 1cdpA1 LEU 15 HD13 0.26 -0.00 -0.05 -0.04 0.93 1.10 1cdpA1 LEU 15 HD23 0.13 0.02 -0.12 -0.04 0.89 0.88 1cdpA1 GLU 16 H 0.02 0.52 -0.17 -0.55 8.60 8.44 1cdpA1 GLU 16 HA 0.03 0.01 0.43 -0.75 4.29 4.01 1cdpA1 GLU 16 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 1cdpA1 GLU 16 HB3 0.00 0.09 0.18 -0.04 1.99 2.22 1cdpA1 GLU 16 HG2 0.01 -0.05 -0.15 -0.04 2.34 2.11 1cdpA1 GLU 16 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.23 1cdpA1 ALA 17 H 0.01 0.51 -0.22 -0.55 8.40 8.16 1cdpA1 ALA 17 HA 0.00 0.00 0.36 -0.75 4.34 3.95 1cdpA1 ALA 17 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1cdpA1 CYS 18 H 0.08 0.33 -0.55 -0.55 8.50 7.81 1cdpA1 CYS 18 HA 0.05 0.20 0.87 -0.75 4.58 4.95 1cdpA1 CYS 18 HB2 0.17 -0.17 -0.04 -0.04 2.97 2.90 1cdpA1 CYS 18 HB3 0.11 -0.00 -0.15 -0.04 2.97 2.88 1cdpA1 LYS 19 H 0.04 0.40 -0.26 -0.55 8.42 8.05 1cdpA1 LYS 19 HA 0.04 0.05 0.50 -0.75 4.32 4.16 1cdpA1 LYS 19 HB2 0.03 -0.09 0.04 -0.04 1.87 1.81 1cdpA1 LYS 19 HB3 0.03 0.06 0.12 -0.04 1.79 1.97 1cdpA1 LYS 19 HG2 0.02 0.33 0.13 -0.04 1.46 1.90 1cdpA1 LYS 19 HG3 0.02 -0.09 -0.08 -0.04 1.46 1.27 1cdpA1 LYS 19 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.60 1cdpA1 LYS 19 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 1cdpA1 LYS 19 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1cdpA1 LYS 19 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1cdpA1 ALA 20 H 0.03 0.11 -0.20 -0.55 8.40 7.79 1cdpA1 ALA 20 HA 0.02 0.03 0.48 -0.75 4.34 4.12 1cdpA1 ALA 20 HB3 0.01 0.02 -0.00 -0.04 1.41 1.40 1cdpA1 ALA 21 H 0.02 0.10 0.17 -0.55 8.40 8.14 1cdpA1 ALA 21 HA 0.02 0.03 0.41 -0.75 4.34 4.05 1cdpA1 ALA 21 HB3 0.02 0.00 0.14 -0.04 1.41 1.52 1cdpA1 ASP 22 H 0.04 0.04 0.27 -0.55 8.40 8.21 1cdpA1 ASP 22 HA 0.05 -0.11 0.36 -0.75 4.63 4.18 1cdpA1 ASP 22 HB2 0.02 0.26 0.03 -0.04 2.71 2.98 1cdpA1 ASP 22 HB3 0.02 0.02 0.20 -0.04 2.70 2.91 1cdpA1 SER 23 H 0.06 0.35 -0.08 -0.55 8.46 8.23 1cdpA1 SER 23 HA 0.01 0.19 0.73 -0.75 4.49 4.66 1cdpA1 SER 23 HB2 0.01 0.03 0.12 -0.04 3.95 4.06 1cdpA1 SER 23 HB3 0.02 -0.02 -0.15 -0.04 3.93 3.73 1cdpA1 PHE 24 H 0.16 -0.10 -0.04 -0.55 8.34 7.81 1cdpA1 PHE 24 HA -0.07 0.11 0.49 -0.75 4.62 4.39 1cdpA1 PHE 24 HB2 -0.07 0.07 0.09 -0.04 3.15 3.19 1cdpA1 PHE 24 HB3 -0.09 -0.10 0.05 -0.04 3.06 2.88 1cdpA1 PHE 24 HD2 -0.20 0.04 -0.13 -0.04 7.28 6.95 1cdpA1 PHE 24 HE2 -1.16 0.02 -0.11 -0.04 7.38 6.09 1cdpA1 PHE 24 HZ -1.24 0.03 -0.10 -0.04 7.32 5.97 1cdpA1 ASN 25 H -0.86 0.26 0.13 -0.55 8.53 7.52 1cdpA1 ASN 25 HA -0.55 0.13 0.68 -0.75 4.76 4.26 1cdpA1 ASN 25 HB2 -0.26 0.20 -0.07 -0.04 2.88 2.71 1cdpA1 ASN 25 HB3 -0.33 -0.01 0.12 -0.04 2.79 2.53 1cdpA1 ASN 25 HD21 -0.22 0.03 0.02 -0.04 7.03 6.81 1cdpA1 ASN 25 HD22 -0.19 0.12 0.02 -0.04 7.74 7.65 1cdpA1 HIS 26 H -0.78 0.25 0.07 -0.55 8.41 7.41 1cdpA1 HIS 26 HA -1.07 0.07 0.41 -0.75 4.63 3.29 1cdpA1 HIS 26 HB2 -0.78 0.06 0.03 -0.04 3.26 2.54 1cdpA1 HIS 26 HB3 -1.35 0.01 0.05 -0.04 3.20 1.87 1cdpA1 HIS 26 HD2 0.22 0.12 -0.22 -0.04 6.97 7.05 1cdpA1 HIS 26 HE1 0.03 0.05 0.00 -0.04 7.75 7.79 1cdpA1 LYS 27 H -0.89 0.10 -0.12 -0.55 8.42 6.95 1cdpA1 LYS 27 HA 0.02 0.20 0.33 -0.75 4.32 4.11 1cdpA1 LYS 27 HB2 -0.21 -0.03 -0.00 -0.04 1.87 1.59 1cdpA1 LYS 27 HB3 -0.07 0.08 0.01 -0.04 1.79 1.76 1cdpA1 LYS 27 HG2 -0.25 0.02 0.01 -0.04 1.46 1.19 1cdpA1 LYS 27 HG3 -0.36 -0.04 0.04 -0.04 1.46 1.06 1cdpA1 LYS 27 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.57 1cdpA1 LYS 27 HD3 0.02 0.07 -0.02 -0.04 1.68 1.71 1cdpA1 LYS 27 HE2 0.13 0.04 0.00 -0.04 2.99 3.12 1cdpA1 LYS 27 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.88 1cdpA1 ALA 28 H -0.31 0.04 -0.23 -0.55 8.40 7.35 1cdpA1 ALA 28 HA -0.12 0.07 0.43 -0.75 4.34 3.96 1cdpA1 ALA 28 HB3 -0.19 0.05 0.09 -0.04 1.41 1.31 1cdpA1 PHE 29 H -0.28 0.53 -0.15 -0.55 8.34 7.89 1cdpA1 PHE 29 HA -0.18 0.05 0.37 -0.75 4.62 4.10 1cdpA1 PHE 29 HB2 -0.42 0.02 0.06 -0.04 3.15 2.77 1cdpA1 PHE 29 HB3 -0.52 0.05 0.10 -0.04 3.06 2.65 1cdpA1 PHE 29 HD2 -0.15 0.05 -0.19 -0.04 7.28 6.95 1cdpA1 PHE 29 HE2 -0.96 0.02 -0.18 -0.04 7.38 6.22 1cdpA1 PHE 29 HZ -0.85 0.03 -0.06 -0.04 7.32 6.39 1cdpA1 PHE 30 H -0.10 0.71 0.00 -0.55 8.34 8.40 1cdpA1 PHE 30 HA 0.10 -0.03 0.42 -0.75 4.62 4.36 1cdpA1 PHE 30 HB2 0.04 0.12 0.15 -0.04 3.15 3.42 1cdpA1 PHE 30 HB3 0.05 -0.02 -0.01 -0.04 3.06 3.03 1cdpA1 PHE 30 HD2 0.23 -0.01 -0.09 -0.04 7.28 7.37 1cdpA1 PHE 30 HE2 0.49 -0.01 -0.13 -0.04 7.38 7.69 1cdpA1 PHE 30 HZ 0.58 -0.03 -0.09 -0.04 7.32 7.75 1cdpA1 ALA 31 H 0.05 0.62 -0.17 -0.55 8.40 8.35 1cdpA1 ALA 31 HA 0.02 -0.03 0.49 -0.75 4.34 4.06 1cdpA1 ALA 31 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 1cdpA1 LYS 32 H -0.11 0.54 -0.05 -0.55 8.42 8.24 1cdpA1 LYS 32 HA -0.09 0.01 0.36 -0.75 4.32 3.85 1cdpA1 LYS 32 HB2 -0.13 -0.02 0.12 -0.04 1.87 1.80 1cdpA1 LYS 32 HB3 -0.25 0.12 0.22 -0.04 1.79 1.83 1cdpA1 LYS 32 HG2 -0.22 -0.07 -0.08 -0.04 1.46 1.04 1cdpA1 LYS 32 HG3 -0.18 0.02 -0.47 -0.04 1.46 0.79 1cdpA1 LYS 32 HD2 -0.09 0.02 -0.11 -0.04 1.69 1.47 1cdpA1 LYS 32 HD3 -0.09 -0.08 -0.09 -0.04 1.68 1.38 1cdpA1 LYS 32 HE2 -0.07 -0.02 0.06 -0.04 2.99 2.92 1cdpA1 LYS 32 HE3 -0.07 0.01 0.02 -0.04 2.99 2.91 1cdpA1 VAL 33 H -0.30 0.64 -0.07 -0.55 8.24 7.96 1cdpA1 VAL 33 HA -0.20 -0.05 0.28 -0.75 4.13 3.41 1cdpA1 VAL 33 HB -0.90 0.14 0.09 -0.04 2.12 1.41 1cdpA1 VAL 33 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.80 1cdpA1 VAL 33 HG23 -0.31 -0.02 -0.06 -0.04 0.95 0.51 1cdpA1 GLY 34 H -0.05 0.29 -0.60 -0.55 8.43 7.52 1cdpA1 GLY 34 HA2 -0.00 0.10 0.27 -0.51 4.01 3.87 1cdpA1 GLY 34 HA3 0.01 0.04 0.58 -0.51 4.01 4.13 1cdpA1 LEU 35 H 0.10 0.32 0.06 -0.55 8.37 8.30 1cdpA1 LEU 35 HA 0.07 0.14 0.62 -0.75 4.35 4.42 1cdpA1 LEU 35 HB2 0.26 0.02 0.11 -0.04 1.64 1.99 1cdpA1 LEU 35 HB3 0.00 -0.01 -0.07 -0.04 1.64 1.53 1cdpA1 LEU 35 HG 0.14 0.03 -0.11 -0.04 1.64 1.66 1cdpA1 LEU 35 HD13 0.41 -0.00 -0.06 -0.04 0.93 1.24 1cdpA1 LEU 35 HD23 0.17 -0.00 -0.01 -0.04 0.89 1.01 1cdpA1 THR 36 H 0.05 0.26 -0.13 -0.55 8.28 7.91 1cdpA1 THR 36 HA -0.05 0.14 0.35 -0.75 4.39 4.08 1cdpA1 THR 36 HB 0.00 0.05 0.04 -0.04 4.32 4.38 1cdpA1 THR 36 HG23 0.06 0.10 -0.13 -0.04 1.22 1.22 1cdpA1 SER 37 H 0.01 0.15 -0.47 -0.55 8.46 7.61 1cdpA1 SER 37 HA 0.00 0.16 0.62 -0.75 4.49 4.51 1cdpA1 SER 37 HB2 0.01 -0.04 0.12 -0.04 3.95 4.00 1cdpA1 SER 37 HB3 0.01 -0.03 0.01 -0.04 3.93 3.88 1cdpA1 LYS 38 H 0.01 0.46 -0.42 -0.55 8.42 7.92 1cdpA1 LYS 38 HA 0.03 0.06 0.59 -0.75 4.32 4.24 1cdpA1 LYS 38 HB2 0.04 0.12 -0.01 -0.04 1.87 1.98 1cdpA1 LYS 38 HB3 0.06 -0.16 0.05 -0.04 1.79 1.70 1cdpA1 LYS 38 HG2 0.05 0.07 0.08 -0.04 1.46 1.62 1cdpA1 LYS 38 HG3 0.09 -0.02 0.05 -0.04 1.46 1.53 1cdpA1 LYS 38 HD2 0.09 0.00 0.02 -0.04 1.69 1.76 1cdpA1 LYS 38 HD3 0.05 -0.11 0.05 -0.04 1.68 1.63 1cdpA1 LYS 38 HE2 0.05 0.07 -0.02 -0.04 2.99 3.04 1cdpA1 LYS 38 HE3 0.08 0.06 -0.02 -0.04 2.99 3.06 1cdpA1 SER 39 H 0.03 0.10 0.19 -0.55 8.46 8.24 1cdpA1 SER 39 HA 0.01 0.17 0.53 -0.75 4.49 4.45 1cdpA1 SER 39 HB2 0.02 -0.00 0.15 -0.04 3.95 4.07 1cdpA1 SER 39 HB3 0.02 0.16 0.17 -0.04 3.93 4.24 1cdpA1 ALA 40 H 0.01 0.24 0.20 -0.55 8.40 8.30 1cdpA1 ALA 40 HA 0.02 0.13 0.40 -0.75 4.34 4.13 1cdpA1 ALA 40 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 1cdpA1 ASP 41 H 0.02 0.07 -0.29 -0.55 8.40 7.66 1cdpA1 ASP 41 HA 0.03 0.10 0.49 -0.75 4.63 4.50 1cdpA1 ASP 41 HB2 0.02 0.04 0.06 -0.04 2.71 2.79 1cdpA1 ASP 41 HB3 0.02 -0.04 0.09 -0.04 2.70 2.73 1cdpA1 ASP 42 H 0.05 0.15 -0.13 -0.55 8.40 7.93 1cdpA1 ASP 42 HA 0.08 0.09 0.59 -0.75 4.63 4.64 1cdpA1 ASP 42 HB2 0.06 -0.09 0.17 -0.04 2.71 2.81 1cdpA1 ASP 42 HB3 0.10 0.09 -0.01 -0.04 2.70 2.84 1cdpA1 VAL 43 H 0.08 0.50 -0.22 -0.55 8.24 8.05 1cdpA1 VAL 43 HA 0.22 0.08 0.50 -0.75 4.13 4.18 1cdpA1 VAL 43 HB 0.07 0.02 0.06 -0.04 2.12 2.23 1cdpA1 VAL 43 HG13 0.11 -0.01 -0.11 -0.04 0.97 0.91 1cdpA1 VAL 43 HG23 0.02 0.06 -0.18 -0.04 0.95 0.80 1cdpA1 LYS 44 H 0.10 0.42 -0.24 -0.55 8.42 8.15 1cdpA1 LYS 44 HA 0.15 -0.01 0.40 -0.75 4.32 4.10 1cdpA1 LYS 44 HB2 0.06 0.17 0.14 -0.04 1.87 2.19 1cdpA1 LYS 44 HB3 0.06 -0.04 -0.05 -0.04 1.79 1.73 1cdpA1 LYS 44 HG2 -0.03 -0.09 0.02 -0.04 1.46 1.33 1cdpA1 LYS 44 HG3 0.02 0.21 0.07 -0.04 1.46 1.72 1cdpA1 LYS 44 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 1cdpA1 LYS 44 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 1cdpA1 LYS 44 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1cdpA1 LYS 44 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1cdpA1 LYS 45 H 0.11 0.34 -0.29 -0.55 8.42 8.02 1cdpA1 LYS 45 HA 0.05 0.03 0.53 -0.75 4.32 4.17 1cdpA1 LYS 45 HB2 0.10 0.14 0.19 -0.04 1.87 2.25 1cdpA1 LYS 45 HB3 0.04 0.02 0.01 -0.04 1.79 1.82 1cdpA1 LYS 45 HG2 0.02 -0.02 0.03 -0.04 1.46 1.46 1cdpA1 LYS 45 HG3 0.05 -0.01 0.06 -0.04 1.46 1.52 1cdpA1 LYS 45 HD2 0.03 -0.05 -0.06 -0.04 1.69 1.57 1cdpA1 LYS 45 HD3 0.06 -0.05 0.02 -0.04 1.68 1.67 1cdpA1 LYS 45 HE2 0.03 0.05 0.00 -0.04 2.99 3.03 1cdpA1 LYS 45 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 1cdpA1 ALA 46 H 0.24 0.42 -0.29 -0.55 8.40 8.23 1cdpA1 ALA 46 HA 0.39 0.06 0.35 -0.75 4.34 4.38 1cdpA1 ALA 46 HB3 0.52 0.05 0.09 -0.04 1.41 2.03 1cdpA1 PHE 47 H 0.29 0.53 -0.20 -0.55 8.34 8.41 1cdpA1 PHE 47 HA -0.69 -0.02 0.33 -0.75 4.62 3.48 1cdpA1 PHE 47 HB2 -0.11 0.03 0.06 -0.04 3.15 3.09 1cdpA1 PHE 47 HB3 -0.06 0.20 0.14 -0.04 3.06 3.30 1cdpA1 PHE 47 HD2 -0.41 0.07 -0.14 -0.04 7.28 6.76 1cdpA1 PHE 47 HE2 -0.11 0.05 -0.24 -0.04 7.38 7.04 1cdpA1 PHE 47 HZ -0.17 0.09 -0.25 -0.04 7.32 6.95 1cdpA1 ALA 48 H 0.10 0.54 -0.21 -0.55 8.40 8.28 1cdpA1 ALA 48 HA -0.20 -0.08 0.38 -0.75 4.34 3.69 1cdpA1 ALA 48 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 1cdpA1 ILE 49 H -0.11 0.38 -0.41 -0.55 8.25 7.55 1cdpA1 ILE 49 HA -0.18 0.05 0.39 -0.75 4.18 3.68 1cdpA1 ILE 49 HB -0.28 0.12 0.09 -0.04 1.89 1.78 1cdpA1 ILE 49 HG12 -0.30 -0.03 -0.03 -0.04 1.49 1.08 1cdpA1 ILE 49 HG13 -0.21 0.05 -0.02 -0.04 1.21 0.99 1cdpA1 ILE 49 HG23 -0.48 -0.02 -0.16 -0.04 0.93 0.24 1cdpA1 ILE 49 HD13 -0.68 -0.02 -0.14 -0.04 0.88 0.00 1cdpA1 ILE 50 H -0.16 0.40 -0.16 -0.55 8.25 7.78 1cdpA1 ILE 50 HA -0.06 0.06 0.38 -0.75 4.18 3.80 1cdpA1 ILE 50 HB -0.24 0.03 0.06 -0.04 1.89 1.70 1cdpA1 ILE 50 HG12 0.15 0.00 -0.03 -0.04 1.49 1.57 1cdpA1 ILE 50 HG13 0.13 0.07 -0.03 -0.04 1.21 1.34 1cdpA1 ILE 50 HG23 0.15 -0.04 -0.10 -0.04 0.93 0.90 1cdpA1 ILE 50 HD13 0.49 -0.03 -0.13 -0.04 0.88 1.17 1cdpA1 ASP 51 H -0.42 0.56 -0.33 -0.55 8.40 7.66 1cdpA1 ASP 51 HA -0.23 -0.08 0.47 -0.75 4.63 4.04 1cdpA1 ASP 51 HB2 -0.84 -0.03 -0.16 -0.04 2.71 1.65 1cdpA1 ASP 51 HB3 -0.46 0.18 0.10 -0.04 2.70 2.48 1cdpA1 GLN 52 H -0.10 0.32 0.15 -0.55 8.47 8.30 1cdpA1 GLN 52 HA -0.09 0.27 0.26 -0.75 4.36 4.04 1cdpA1 GLN 52 HB2 -0.05 -0.14 0.13 -0.04 2.15 2.05 1cdpA1 GLN 52 HB3 -0.05 -0.01 0.03 -0.04 2.02 1.95 1cdpA1 GLN 52 HG2 -0.08 0.10 0.04 -0.04 2.40 2.42 1cdpA1 GLN 52 HG3 -0.07 0.20 0.05 -0.04 2.39 2.53 1cdpA1 GLN 52 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.84 1cdpA1 GLN 52 HE22 -0.04 0.07 -0.04 -0.04 7.69 7.63 1cdpA1 ASP 53 H -0.05 -0.02 -0.10 -0.55 8.40 7.68 1cdpA1 ASP 53 HA -0.03 0.27 0.65 -0.75 4.63 4.76 1cdpA1 ASP 53 HB2 -0.01 0.06 0.13 -0.04 2.71 2.84 1cdpA1 ASP 53 HB3 -0.02 0.00 0.04 -0.04 2.70 2.68 1cdpA1 LYS 54 H -0.08 0.53 -0.40 -0.55 8.42 7.92 1cdpA1 LYS 54 HA -0.07 0.04 0.27 -0.75 4.32 3.81 1cdpA1 LYS 54 HB2 -0.02 0.10 0.13 -0.04 1.87 2.03 1cdpA1 LYS 54 HB3 -0.03 -0.06 0.16 -0.04 1.79 1.82 1cdpA1 LYS 54 HG2 -0.05 0.08 -0.25 -0.04 1.46 1.19 1cdpA1 LYS 54 HG3 -0.04 -0.03 -0.06 -0.04 1.46 1.29 1cdpA1 LYS 54 HD2 -0.04 -0.12 0.03 -0.04 1.69 1.51 1cdpA1 LYS 54 HD3 -0.08 0.08 0.10 -0.04 1.68 1.73 1cdpA1 LYS 54 HE2 -0.06 -0.10 -0.02 -0.04 2.99 2.77 1cdpA1 LYS 54 HE3 -0.07 -0.09 -0.04 -0.04 2.99 2.74 1cdpA1 SER 55 H -0.01 0.00 -0.26 -0.55 8.46 7.65 1cdpA1 SER 55 HA 0.05 0.22 0.47 -0.75 4.49 4.47 1cdpA1 SER 55 HB2 0.15 0.03 0.02 -0.04 3.95 4.11 1cdpA1 SER 55 HB3 0.06 0.04 -0.01 -0.04 3.93 3.97 1cdpA1 GLY 56 H -0.01 0.05 -0.17 -0.55 8.43 7.75 1cdpA1 GLY 56 HA2 -0.00 0.03 0.20 -0.51 4.01 3.73 1cdpA1 GLY 56 HA3 -0.19 0.20 0.54 -0.51 4.01 4.05 1cdpA1 PHE 57 H 0.12 0.09 -0.15 -0.55 8.34 7.84 1cdpA1 PHE 57 HA 0.28 0.25 0.68 -0.75 4.62 5.08 1cdpA1 PHE 57 HB2 0.02 -0.04 -0.32 -0.04 3.15 2.77 1cdpA1 PHE 57 HB3 0.06 -0.05 -0.34 -0.04 3.06 2.69 1cdpA1 PHE 57 HD2 0.05 -0.04 -0.42 -0.04 7.28 6.83 1cdpA1 PHE 57 HE2 0.03 0.01 -0.09 -0.04 7.38 7.29 1cdpA1 PHE 57 HZ 0.02 0.01 -0.06 -0.04 7.32 7.25 1cdpA1 ILE 58 H 0.23 0.82 0.21 -0.55 8.25 8.96 1cdpA1 ILE 58 HA -0.09 0.11 0.69 -0.75 4.18 4.13 1cdpA1 ILE 58 HB 0.02 -0.05 0.13 -0.04 1.89 1.94 1cdpA1 ILE 58 HG12 -0.40 0.06 -0.30 -0.04 1.49 0.81 1cdpA1 ILE 58 HG13 -0.51 -0.05 -0.16 -0.04 1.21 0.45 1cdpA1 ILE 58 HG23 -0.06 0.04 -0.21 -0.04 0.93 0.66 1cdpA1 ILE 58 HD13 -0.22 0.01 -0.09 -0.04 0.88 0.54 1cdpA1 GLU 59 H 0.00 0.17 0.14 -0.55 8.60 8.37 1cdpA1 GLU 59 HA 0.00 0.22 0.67 -0.75 4.29 4.43 1cdpA1 GLU 59 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.12 1cdpA1 GLU 59 HB3 -0.01 -0.03 0.17 -0.04 1.99 2.07 1cdpA1 GLU 59 HG2 -0.01 0.07 -0.00 -0.04 2.34 2.35 1cdpA1 GLU 59 HG3 -0.01 0.05 -0.09 -0.04 2.34 2.25 1cdpA1 GLU 60 H -0.02 0.30 0.20 -0.55 8.60 8.53 1cdpA1 GLU 60 HA -0.04 0.09 0.39 -0.75 4.29 3.98 1cdpA1 GLU 60 HB2 -0.02 0.16 0.17 -0.04 2.09 2.36 1cdpA1 GLU 60 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.02 1cdpA1 GLU 60 HG2 -0.01 -0.02 -0.14 -0.04 2.34 2.13 1cdpA1 GLU 60 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 1cdpA1 ASP 61 H -0.02 0.11 -0.15 -0.55 8.40 7.79 1cdpA1 ASP 61 HA -0.01 0.11 0.53 -0.75 4.63 4.51 1cdpA1 ASP 61 HB2 -0.01 0.08 0.08 -0.04 2.71 2.82 1cdpA1 ASP 61 HB3 -0.01 0.01 0.09 -0.04 2.70 2.76 1cdpA1 GLU 62 H -0.02 0.09 -0.29 -0.55 8.60 7.83 1cdpA1 GLU 62 HA -0.01 0.15 0.51 -0.75 4.29 4.19 1cdpA1 GLU 62 HB2 -0.04 -0.04 0.11 -0.04 2.09 2.08 1cdpA1 GLU 62 HB3 -0.04 0.32 0.13 -0.04 1.99 2.36 1cdpA1 GLU 62 HG2 -0.03 0.10 0.11 -0.04 2.34 2.47 1cdpA1 GLU 62 HG3 -0.02 -0.12 0.05 -0.04 2.34 2.21 1cdpA1 LEU 63 H -0.03 0.42 -0.14 -0.55 8.37 8.08 1cdpA1 LEU 63 HA 0.01 0.09 0.46 -0.75 4.35 4.15 1cdpA1 LEU 63 HB2 -0.09 0.04 0.05 -0.04 1.64 1.59 1cdpA1 LEU 63 HB3 -0.11 -0.00 -0.12 -0.04 1.64 1.37 1cdpA1 LEU 63 HG -0.25 0.01 -0.13 -0.04 1.64 1.24 1cdpA1 LEU 63 HD13 -0.35 -0.01 -0.12 -0.04 0.93 0.41 1cdpA1 LEU 63 HD23 -0.76 0.00 -0.05 -0.04 0.89 0.04 1cdpA1 LYS 64 H -0.01 0.45 -0.30 -0.55 8.42 8.01 1cdpA1 LYS 64 HA -0.00 -0.04 0.45 -0.75 4.32 3.98 1cdpA1 LYS 64 HB2 -0.00 0.01 0.12 -0.04 1.87 1.96 1cdpA1 LYS 64 HB3 0.00 0.21 0.14 -0.04 1.79 2.10 1cdpA1 LYS 64 HG2 0.00 0.01 -0.05 -0.04 1.46 1.38 1cdpA1 LYS 64 HG3 -0.00 0.04 0.13 -0.04 1.46 1.58 1cdpA1 LYS 64 HD2 -0.00 -0.07 -0.04 -0.04 1.69 1.54 1cdpA1 LYS 64 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 1cdpA1 LYS 64 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 1cdpA1 LYS 64 HE3 -0.00 0.21 0.03 -0.04 2.99 3.19 1cdpA1 LEU 65 H 0.03 0.29 -0.52 -0.55 8.37 7.62 1cdpA1 LEU 65 HA 0.02 0.09 0.67 -0.75 4.35 4.38 1cdpA1 LEU 65 HB2 0.02 0.10 0.12 -0.04 1.64 1.84 1cdpA1 LEU 65 HB3 0.02 -0.00 0.11 -0.04 1.64 1.72 1cdpA1 LEU 65 HG 0.01 0.02 0.03 -0.04 1.64 1.66 1cdpA1 LEU 65 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.79 1cdpA1 LEU 65 HD23 -0.00 0.03 0.00 -0.04 0.89 0.89 1cdpA1 PHE 66 H 0.17 0.43 -0.52 -0.55 8.34 7.87 1cdpA1 PHE 66 HA 0.10 0.08 0.41 -0.75 4.62 4.45 1cdpA1 PHE 66 HB2 0.10 0.07 0.16 -0.04 3.15 3.44 1cdpA1 PHE 66 HB3 -0.09 -0.06 0.06 -0.04 3.06 2.93 1cdpA1 PHE 66 HD2 -0.10 -0.01 -0.11 -0.04 7.28 7.02 1cdpA1 PHE 66 HE2 -0.20 -0.01 -0.11 -0.04 7.38 7.01 1cdpA1 PHE 66 HZ 0.00 -0.01 -0.11 -0.04 7.32 7.17 1cdpA1 LEU 67 H 0.05 0.16 -0.22 -0.55 8.37 7.82 1cdpA1 LEU 67 HA -0.11 0.04 0.48 -0.75 4.35 4.01 1cdpA1 LEU 67 HB2 -0.02 0.28 -0.03 -0.04 1.64 1.83 1cdpA1 LEU 67 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.54 1cdpA1 LEU 67 HG -0.20 -0.07 -0.03 -0.04 1.64 1.30 1cdpA1 LEU 67 HD13 -0.05 0.04 -0.07 -0.04 0.93 0.81 1cdpA1 LEU 67 HD23 -0.44 -0.01 -0.08 -0.04 0.89 0.31 1cdpA1 GLN 68 H 0.04 0.28 -0.39 -0.55 8.47 7.85 1cdpA1 GLN 68 HA 0.06 0.28 0.40 -0.75 4.36 4.34 1cdpA1 GLN 68 HB2 0.02 0.14 0.05 -0.04 2.15 2.32 1cdpA1 GLN 68 HB3 0.02 -0.01 0.08 -0.04 2.02 2.06 1cdpA1 GLN 68 HG2 0.03 0.13 -0.10 -0.04 2.40 2.41 1cdpA1 GLN 68 HG3 0.02 -0.11 -0.17 -0.04 2.39 2.09 1cdpA1 GLN 68 HE21 0.01 -0.13 -0.04 -0.04 6.97 6.77 1cdpA1 GLN 68 HE22 0.01 0.13 -0.24 -0.04 7.69 7.55 1cdpA1 ASN 69 H 0.03 0.39 -0.52 -0.55 8.53 7.89 1cdpA1 ASN 69 HA -0.07 0.10 0.45 -0.75 4.76 4.50 1cdpA1 ASN 69 HB2 -0.23 0.07 -0.08 -0.04 2.88 2.60 1cdpA1 ASN 69 HB3 -0.13 -0.04 -0.10 -0.04 2.79 2.48 1cdpA1 ASN 69 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 1cdpA1 ASN 69 HD22 -0.01 0.20 0.12 -0.04 7.74 8.01 1cdpA1 PHE 70 H 0.25 0.36 -0.37 -0.55 8.34 8.03 1cdpA1 PHE 70 HA 0.28 0.05 0.77 -0.75 4.62 4.97 1cdpA1 PHE 70 HB2 0.10 0.14 0.10 -0.04 3.15 3.45 1cdpA1 PHE 70 HB3 0.12 -0.10 -0.01 -0.04 3.06 3.03 1cdpA1 PHE 70 HD2 -0.22 0.03 0.01 -0.04 7.28 7.05 1cdpA1 PHE 70 HE2 -1.03 0.00 -0.10 -0.04 7.38 6.22 1cdpA1 PHE 70 HZ -0.06 -0.03 -0.11 -0.04 7.32 7.08 1cdpA1 LYS 71 H 0.18 0.47 -0.02 -0.55 8.42 8.49 1cdpA1 LYS 71 HA 0.09 0.05 0.52 -0.75 4.32 4.22 1cdpA1 LYS 71 HB2 0.13 0.07 -0.17 -0.04 1.87 1.87 1cdpA1 LYS 71 HB3 0.11 -0.02 0.04 -0.04 1.79 1.88 1cdpA1 LYS 71 HG2 0.06 -0.17 -0.06 -0.04 1.46 1.26 1cdpA1 LYS 71 HG3 0.07 0.05 0.09 -0.04 1.46 1.62 1cdpA1 LYS 71 HD2 0.06 0.01 -0.03 -0.04 1.69 1.69 1cdpA1 LYS 71 HD3 0.06 0.01 -0.07 -0.04 1.68 1.64 1cdpA1 LYS 71 HE2 0.04 -0.05 -0.05 -0.04 2.99 2.89 1cdpA1 LYS 71 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 1cdpA1 ALA 72 H 0.04 0.16 0.08 -0.55 8.40 8.13 1cdpA1 ALA 72 HA 0.03 0.30 0.50 -0.75 4.34 4.42 1cdpA1 ALA 72 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1cdpA1 ASP 73 H 0.04 -0.01 -0.34 -0.55 8.40 7.53 1cdpA1 ASP 73 HA 0.02 0.22 0.73 -0.75 4.63 4.84 1cdpA1 ASP 73 HB2 0.02 0.01 0.12 -0.04 2.71 2.82 1cdpA1 ASP 73 HB3 0.02 -0.01 0.02 -0.04 2.70 2.68 1cdpA1 ALA 74 H 0.05 0.46 -0.40 -0.55 8.40 7.97 1cdpA1 ALA 74 HA 0.04 -0.03 0.25 -0.75 4.34 3.85 1cdpA1 ALA 74 HB3 0.06 -0.02 -0.13 -0.04 1.41 1.28 1cdpA1 ARG 75 H 0.03 0.06 0.11 -0.55 8.46 8.11 1cdpA1 ARG 75 HA 0.01 0.09 0.54 -0.75 4.34 4.22 1cdpA1 ARG 75 HB2 0.01 -0.00 0.14 -0.04 1.90 2.01 1cdpA1 ARG 75 HB3 0.02 -0.00 0.14 -0.04 1.80 1.91 1cdpA1 ARG 75 HG2 0.02 -0.07 0.05 -0.04 1.67 1.63 1cdpA1 ARG 75 HG3 -0.01 -0.00 -0.36 -0.04 1.67 1.26 1cdpA1 ARG 75 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.11 1cdpA1 ARG 75 HD3 0.02 0.09 0.07 -0.04 3.22 3.35 1cdpA1 ALA 76 H 0.00 0.06 0.18 -0.55 8.40 8.09 1cdpA1 ALA 76 HA -0.00 0.14 0.72 -0.75 4.34 4.44 1cdpA1 ALA 76 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 1cdpA1 LEU 77 H -0.03 0.65 0.35 -0.55 8.37 8.79 1cdpA1 LEU 77 HA -0.06 -0.00 0.60 -0.75 4.35 4.13 1cdpA1 LEU 77 HB2 -0.06 0.14 0.26 -0.04 1.64 1.94 1cdpA1 LEU 77 HB3 -0.04 -0.02 -0.03 -0.04 1.64 1.51 1cdpA1 LEU 77 HG -0.30 -0.11 -0.03 -0.04 1.64 1.16 1cdpA1 LEU 77 HD13 -0.52 0.01 -0.02 -0.04 0.93 0.36 1cdpA1 LEU 77 HD23 -0.25 0.03 -0.06 -0.04 0.89 0.57 1cdpA1 THR 78 H 0.00 0.00 0.21 -0.55 8.28 7.94 1cdpA1 THR 78 HA 0.01 0.22 0.53 -0.75 4.39 4.39 1cdpA1 THR 78 HB 0.01 0.04 0.18 -0.04 4.32 4.51 1cdpA1 THR 78 HG23 0.02 0.05 0.12 -0.04 1.22 1.37 1cdpA1 ASP 79 H 0.01 0.22 0.18 -0.55 8.40 8.27 1cdpA1 ASP 79 HA 0.01 0.12 0.41 -0.75 4.63 4.42 1cdpA1 ASP 79 HB2 0.01 -0.02 0.12 -0.04 2.71 2.78 1cdpA1 ASP 79 HB3 0.01 0.05 0.04 -0.04 2.70 2.75 1cdpA1 GLY 80 H 0.02 0.09 -0.13 -0.55 8.43 7.86 1cdpA1 GLY 80 HA2 0.03 0.13 0.43 -0.51 4.01 4.09 1cdpA1 GLY 80 HA3 0.03 0.10 0.27 -0.51 4.01 3.91 1cdpA1 GLU 81 H 0.04 0.03 -0.26 -0.55 8.60 7.87 1cdpA1 GLU 81 HA 0.11 0.15 0.47 -0.75 4.29 4.26 1cdpA1 GLU 81 HB2 0.03 -0.01 0.18 -0.04 2.09 2.25 1cdpA1 GLU 81 HB3 0.06 0.07 -0.01 -0.04 1.99 2.07 1cdpA1 GLU 81 HG2 0.14 0.19 0.04 -0.04 2.34 2.67 1cdpA1 GLU 81 HG3 0.06 -0.03 0.09 -0.04 2.34 2.42 1cdpA1 THR 82 H 0.04 0.46 -0.24 -0.55 8.28 8.00 1cdpA1 THR 82 HA 0.10 0.04 0.31 -0.75 4.39 4.09 1cdpA1 THR 82 HB 0.02 0.06 0.08 -0.04 4.32 4.43 1cdpA1 THR 82 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.04 1cdpA1 LYS 83 H 0.05 0.55 -0.14 -0.55 8.42 8.32 1cdpA1 LYS 83 HA 0.03 0.01 0.42 -0.75 4.32 4.03 1cdpA1 LYS 83 HB2 0.04 0.05 0.12 -0.04 1.87 2.03 1cdpA1 LYS 83 HB3 0.03 -0.01 0.02 -0.04 1.79 1.78 1cdpA1 LYS 83 HG2 0.02 0.15 0.11 -0.04 1.46 1.70 1cdpA1 LYS 83 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 1cdpA1 LYS 83 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1cdpA1 LYS 83 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 1cdpA1 LYS 83 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1cdpA1 LYS 83 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1cdpA1 THR 84 H 0.09 0.53 -0.21 -0.55 8.28 8.14 1cdpA1 THR 84 HA 0.08 0.04 0.49 -0.75 4.39 4.24 1cdpA1 THR 84 HB 0.13 0.05 0.14 -0.04 4.32 4.60 1cdpA1 THR 84 HG23 0.10 -0.01 -0.09 -0.04 1.22 1.18 1cdpA1 PHE 85 H 0.27 0.53 -0.25 -0.55 8.34 8.34 1cdpA1 PHE 85 HA 0.00 -0.02 0.42 -0.75 4.62 4.27 1cdpA1 PHE 85 HB2 0.15 0.04 0.08 -0.04 3.15 3.37 1cdpA1 PHE 85 HB3 -0.01 0.08 0.15 -0.04 3.06 3.24 1cdpA1 PHE 85 HD2 -0.29 0.00 0.00 -0.04 7.28 6.96 1cdpA1 PHE 85 HE2 -0.73 0.03 -0.06 -0.04 7.38 6.58 1cdpA1 PHE 85 HZ -0.36 0.03 -0.07 -0.04 7.32 6.88 1cdpA1 LEU 86 H 0.08 0.68 -0.11 -0.55 8.37 8.48 1cdpA1 LEU 86 HA -0.09 -0.06 0.27 -0.75 4.35 3.71 1cdpA1 LEU 86 HB2 -0.04 0.01 0.07 -0.04 1.64 1.64 1cdpA1 LEU 86 HB3 0.01 0.09 0.19 -0.04 1.64 1.89 1cdpA1 LEU 86 HG -0.00 0.01 -0.25 -0.04 1.64 1.35 1cdpA1 LEU 86 HD13 -0.03 -0.05 -0.26 -0.04 0.93 0.55 1cdpA1 LEU 86 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1cdpA1 LYS 87 H 0.05 0.72 -0.13 -0.55 8.42 8.51 1cdpA1 LYS 87 HA 0.03 -0.01 0.45 -0.75 4.32 4.04 1cdpA1 LYS 87 HB2 0.06 0.07 0.16 -0.04 1.87 2.12 1cdpA1 LYS 87 HB3 0.04 -0.03 0.02 -0.04 1.79 1.78 1cdpA1 LYS 87 HG2 0.02 -0.09 0.03 -0.04 1.46 1.39 1cdpA1 LYS 87 HG3 0.03 0.12 0.05 -0.04 1.46 1.62 1cdpA1 LYS 87 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1cdpA1 LYS 87 HD3 0.03 0.02 0.01 -0.04 1.68 1.69 1cdpA1 LYS 87 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1cdpA1 LYS 87 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1cdpA1 ALA 88 H 0.09 0.52 -0.23 -0.55 8.40 8.23 1cdpA1 ALA 88 HA 0.07 0.02 0.40 -0.75 4.34 4.07 1cdpA1 ALA 88 HB3 0.11 0.01 0.08 -0.04 1.41 1.57 1cdpA1 GLY 89 H 0.02 0.39 -0.24 -0.55 8.43 8.06 1cdpA1 GLY 89 HA2 0.03 0.12 0.66 -0.51 4.01 4.32 1cdpA1 GLY 89 HA3 0.02 -0.05 0.24 -0.51 4.01 3.71 1cdpA1 ASP 90 H 0.02 0.73 -0.04 -0.55 8.40 8.57 1cdpA1 ASP 90 HA 0.05 -0.06 0.63 -0.75 4.63 4.49 1cdpA1 ASP 90 HB2 0.02 -0.01 -0.07 -0.04 2.71 2.61 1cdpA1 ASP 90 HB3 0.02 0.20 0.11 -0.04 2.70 2.99 1cdpA1 SER 91 H 0.04 0.36 0.28 -0.55 8.46 8.60 1cdpA1 SER 91 HA 0.03 0.16 0.32 -0.75 4.49 4.24 1cdpA1 SER 91 HB2 0.03 -0.14 0.18 -0.04 3.95 3.97 1cdpA1 SER 91 HB3 0.02 0.02 0.02 -0.04 3.93 3.95 1cdpA1 ASP 92 H 0.04 -0.01 -0.03 -0.55 8.40 7.85 1cdpA1 ASP 92 HA 0.02 0.24 0.70 -0.75 4.63 4.84 1cdpA1 ASP 92 HB2 0.03 0.07 0.11 -0.04 2.71 2.88 1cdpA1 ASP 92 HB3 0.03 0.01 0.02 -0.04 2.70 2.72 1cdpA1 GLY 93 H 0.02 0.19 -0.36 -0.55 8.43 7.73 1cdpA1 GLY 93 HA2 0.01 0.08 0.29 -0.51 4.01 3.87 1cdpA1 GLY 93 HA3 0.00 0.15 0.32 -0.51 4.01 3.98 1cdpA1 ASP 94 H -0.00 0.01 -0.27 -0.55 8.40 7.59 1cdpA1 ASP 94 HA -0.04 0.23 0.62 -0.75 4.63 4.68 1cdpA1 ASP 94 HB2 -0.11 0.04 0.09 -0.04 2.71 2.68 1cdpA1 ASP 94 HB3 -0.04 0.07 -0.01 -0.04 2.70 2.67 1cdpA1 GLY 95 H -0.01 0.04 -0.41 -0.55 8.43 7.50 1cdpA1 GLY 95 HA2 -0.01 0.03 0.22 -0.51 4.01 3.74 1cdpA1 GLY 95 HA3 -0.03 0.12 0.42 -0.51 4.01 4.01 1cdpA1 LYS 96 H -0.01 0.08 -0.21 -0.55 8.42 7.72 1cdpA1 LYS 96 HA 0.01 0.20 0.57 -0.75 4.32 4.34 1cdpA1 LYS 96 HB2 0.08 -0.01 -0.19 -0.04 1.87 1.71 1cdpA1 LYS 96 HB3 -0.06 0.06 -0.19 -0.04 1.79 1.56 1cdpA1 LYS 96 HG2 -0.17 -0.06 -0.32 -0.04 1.46 0.86 1cdpA1 LYS 96 HG3 -0.14 -0.05 -0.39 -0.04 1.46 0.84 1cdpA1 LYS 96 HD2 -0.45 -0.05 -0.23 -0.04 1.69 0.92 1cdpA1 LYS 96 HD3 -0.26 0.06 -0.19 -0.04 1.68 1.25 1cdpA1 LYS 96 HE2 -0.51 0.02 -0.12 -0.04 2.99 2.35 1cdpA1 LYS 96 HE3 -1.92 -0.02 -0.16 -0.04 2.99 0.85 1cdpA1 ILE 97 H 0.15 0.60 0.18 -0.55 8.25 8.63 1cdpA1 ILE 97 HA 0.16 0.11 0.95 -0.75 4.18 4.65 1cdpA1 ILE 97 HB 0.13 0.02 0.11 -0.04 1.89 2.10 1cdpA1 ILE 97 HG12 0.06 0.04 -0.34 -0.04 1.49 1.21 1cdpA1 ILE 97 HG13 0.02 -0.11 -0.49 -0.04 1.21 0.59 1cdpA1 ILE 97 HG23 0.30 0.02 -0.22 -0.04 0.93 0.98 1cdpA1 ILE 97 HD13 -0.13 0.03 -0.14 -0.04 0.88 0.60 1cdpA1 GLY 98 H 0.20 0.11 0.17 -0.55 8.43 8.36 1cdpA1 GLY 98 HA2 -0.01 0.34 0.66 -0.51 4.01 4.49 1cdpA1 GLY 98 HA3 0.01 0.04 0.37 -0.51 4.01 3.92 1cdpA1 VAL 99 H -0.51 0.29 0.19 -0.55 8.24 7.66 1cdpA1 VAL 99 HA -1.30 0.12 0.37 -0.75 4.13 2.56 1cdpA1 VAL 99 HB -1.11 0.09 0.12 -0.04 2.12 1.17 1cdpA1 VAL 99 HG13 -0.26 0.01 0.03 -0.04 0.97 0.71 1cdpA1 VAL 99 HG23 -0.44 0.02 -0.01 -0.04 0.95 0.48 1cdpA1 ASP 100 H -0.16 0.09 -0.11 -0.55 8.40 7.67 1cdpA1 ASP 100 HA -0.06 0.13 0.50 -0.75 4.63 4.44 1cdpA1 ASP 100 HB2 -0.04 -0.05 0.09 -0.04 2.71 2.67 1cdpA1 ASP 100 HB3 -0.03 0.08 0.02 -0.04 2.70 2.74 1cdpA1 GLU 101 H -0.01 0.01 -0.23 -0.55 8.60 7.82 1cdpA1 GLU 101 HA 0.02 0.12 0.48 -0.75 4.29 4.16 1cdpA1 GLU 101 HB2 0.10 -0.07 0.17 -0.04 2.09 2.24 1cdpA1 GLU 101 HB3 0.08 0.33 0.11 -0.04 1.99 2.46 1cdpA1 GLU 101 HG2 0.04 0.07 0.24 -0.04 2.34 2.65 1cdpA1 GLU 101 HG3 0.04 -0.07 0.11 -0.04 2.34 2.38 1cdpA1 PHE 102 H 0.12 0.46 -0.22 -0.55 8.34 8.15 1cdpA1 PHE 102 HA 0.08 0.04 0.38 -0.75 4.62 4.37 1cdpA1 PHE 102 HB2 0.27 0.01 -0.04 -0.04 3.15 3.34 1cdpA1 PHE 102 HB3 -0.04 0.09 0.05 -0.04 3.06 3.12 1cdpA1 PHE 102 HD2 0.19 -0.00 -0.14 -0.04 7.28 7.29 1cdpA1 PHE 102 HE2 0.43 0.04 -0.09 -0.04 7.38 7.72 1cdpA1 PHE 102 HZ 0.45 0.03 -0.15 -0.04 7.32 7.61 1cdpA1 THR 103 H 0.04 0.51 -0.25 -0.55 8.28 8.02 1cdpA1 THR 103 HA -0.12 0.03 0.38 -0.75 4.39 3.93 1cdpA1 THR 103 HB -0.03 0.04 0.13 -0.04 4.32 4.42 1cdpA1 THR 103 HG23 -0.03 -0.02 -0.01 -0.04 1.22 1.12 1cdpA1 ALA 104 H -0.03 0.48 -0.19 -0.55 8.40 8.11 1cdpA1 ALA 104 HA -0.04 -0.02 0.42 -0.75 4.34 3.94 1cdpA1 ALA 104 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1cdpA1 LEU 105 H -0.07 0.48 -0.19 -0.55 8.37 8.04 1cdpA1 LEU 105 HA 0.04 0.05 0.44 -0.75 4.35 4.12 1cdpA1 LEU 105 HB2 0.01 0.12 0.14 -0.04 1.64 1.87 1cdpA1 LEU 105 HB3 -0.14 0.08 0.07 -0.04 1.64 1.61 1cdpA1 LEU 105 HG 0.24 -0.07 -0.11 -0.04 1.64 1.67 1cdpA1 LEU 105 HD13 -0.11 0.01 -0.17 -0.04 0.93 0.63 1cdpA1 LEU 105 HD23 0.13 -0.02 -0.05 -0.04 0.89 0.91 1cdpA1 VAL 106 H -0.39 0.49 -0.19 -0.55 8.24 7.60 1cdpA1 VAL 106 HA -0.58 0.00 0.46 -0.75 4.13 3.26 1cdpA1 VAL 106 HB -0.43 0.10 0.10 -0.04 2.12 1.85 1cdpA1 VAL 106 HG13 -0.30 -0.03 -0.30 -0.04 0.97 0.30 1cdpA1 VAL 106 HG23 -1.46 0.02 -0.05 -0.04 0.95 -0.58 1cdpA1 LYS 107 H -0.13 0.40 -0.06 -0.55 8.42 8.08 1cdpA1 LYS 107 HA -0.06 0.18 0.57 -0.75 4.32 4.25 1cdpA1 LYS 107 HB2 -0.05 -0.01 0.04 -0.04 1.87 1.81 1cdpA1 LYS 107 HB3 -0.03 -0.04 -0.05 -0.04 1.79 1.62 1cdpA1 LYS 107 HG2 -0.09 0.09 0.06 -0.04 1.46 1.49 1cdpA1 LYS 107 HG3 -0.04 -0.12 -0.01 -0.04 1.46 1.24 1cdpA1 LYS 107 HD2 -0.05 0.12 -0.00 -0.04 1.69 1.72 1cdpA1 LYS 107 HD3 -0.05 -0.04 -0.07 -0.04 1.68 1.48 1cdpA1 LYS 107 HE2 -0.02 -0.18 0.00 -0.04 2.99 2.75 1cdpA1 LYS 107 HE3 -0.02 -0.05 0.04 -0.04 2.99 2.92 1cdpA1 ALA 108 H -0.03 0.40 -0.11 -0.55 8.40 8.11 1cdpA1 ALA 108 HA -0.00 0.12 0.48 -0.75 4.34 4.18 1cdpA1 ALA 108 HB3 0.01 0.05 0.09 -0.04 1.41 1.51