============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 12 1.000 -2.808 4.181 9.555 -99.200 -91.000 PHE 29 1.000 -3.306 7.150 -1.868 -99.200 -91.000 TYR 32 0.840 -8.922 7.345 -7.182 -99.200 -91.000 TYR 44 0.840 3.873 3.483 9.356 -99.200 -91.000 PHE 46 1.000 2.267 7.367 8.095 -99.200 -91.000 HIS 48 0.900 3.209 12.465 3.224 -99.200 -91.000 HIS 63 0.900 -11.604 2.906 4.622 -99.200 -91.000 HIS 64 0.900 -12.389 -1.995 4.868 -99.200 -91.000 TYR 65 0.840 -7.689 -1.540 -5.021 -99.200 -91.000 HIS 68 0.900 0.384 -7.729 -5.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnqA18 GLY -6 HA2 -0.00 -0.05 0.18 -0.51 4.01 3.64 2dnqA18 GLY -6 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.60 2dnqA18 SER -5 H -0.00 0.20 0.13 -0.55 8.46 8.24 2dnqA18 SER -5 HA -0.00 0.09 0.54 -0.75 4.49 4.37 2dnqA18 SER -5 HB2 -0.00 -0.05 -0.13 -0.04 3.95 3.72 2dnqA18 SER -5 HB3 -0.00 -0.02 -0.03 -0.04 3.93 3.84 2dnqA18 SER -4 H -0.00 0.25 0.19 -0.55 8.46 8.36 2dnqA18 SER -4 HA -0.00 0.17 0.83 -0.75 4.49 4.74 2dnqA18 SER -4 HB2 -0.00 0.02 -0.19 -0.04 3.95 3.74 2dnqA18 SER -4 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.86 2dnqA18 GLY -3 H -0.00 0.19 0.06 -0.55 8.43 8.14 2dnqA18 GLY -3 HA2 0.00 0.20 0.98 -0.51 4.01 4.68 2dnqA18 GLY -3 HA3 0.00 0.01 0.34 -0.51 4.01 3.86 2dnqA18 SER -2 H -0.00 0.26 0.04 -0.55 8.46 8.21 2dnqA18 SER -2 HA -0.00 0.13 1.00 -0.75 4.49 4.86 2dnqA18 SER -2 HB2 -0.00 -0.07 -0.07 -0.04 3.95 3.77 2dnqA18 SER -2 HB3 -0.00 0.09 0.06 -0.04 3.93 4.03 2dnqA18 SER -1 H 0.00 0.08 0.14 -0.55 8.46 8.14 2dnqA18 SER -1 HA 0.00 0.03 0.34 -0.75 4.49 4.11 2dnqA18 SER -1 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 2dnqA18 SER -1 HB3 0.00 0.03 0.01 -0.04 3.93 3.92 2dnqA18 GLY 0 H 0.00 0.07 0.08 -0.55 8.43 8.03 2dnqA18 GLY 0 HA2 0.00 -0.09 0.39 -0.51 4.01 3.80 2dnqA18 GLY 0 HA3 -0.00 0.23 0.76 -0.51 4.01 4.49 2dnqA18 MET 1 H 0.01 0.02 0.16 -0.55 8.47 8.11 2dnqA18 MET 1 HA 0.01 0.42 0.56 -0.75 4.52 4.76 2dnqA18 MET 1 HB2 0.05 0.14 0.04 -0.04 2.15 2.33 2dnqA18 MET 1 HB3 0.01 -0.06 0.13 -0.04 2.03 2.08 2dnqA18 MET 1 HG2 0.07 -0.04 -0.38 -0.04 2.63 2.24 2dnqA18 MET 1 HG3 0.06 -0.03 -0.08 -0.04 2.56 2.46 2dnqA18 MET 1 HE3 -0.02 0.01 0.01 -0.04 2.10 2.06 2dnqA18 VAL 2 H 0.00 0.42 0.06 -0.55 8.24 8.17 2dnqA18 VAL 2 HA -0.02 0.15 0.94 -0.75 4.13 4.45 2dnqA18 VAL 2 HB -0.02 -0.05 0.05 -0.04 2.12 2.05 2dnqA18 VAL 2 HG13 -0.04 0.01 -0.07 -0.04 0.97 0.83 2dnqA18 VAL 2 HG23 -0.01 0.03 -0.22 -0.04 0.95 0.72 2dnqA18 LYS 3 H -0.08 0.16 0.07 -0.55 8.42 8.02 2dnqA18 LYS 3 HA -0.44 0.03 0.35 -0.75 4.32 3.50 2dnqA18 LYS 3 HB2 -0.22 0.02 0.02 -0.04 1.87 1.66 2dnqA18 LYS 3 HB3 -0.22 -0.02 0.01 -0.04 1.79 1.52 2dnqA18 LYS 3 HG2 -0.39 0.03 -0.21 -0.04 1.46 0.85 2dnqA18 LYS 3 HG3 -1.01 -0.02 -0.13 -0.04 1.46 0.26 2dnqA18 LYS 3 HD2 -0.48 -0.02 -0.12 -0.04 1.69 1.03 2dnqA18 LYS 3 HD3 -1.30 0.01 -0.12 -0.04 1.68 0.23 2dnqA18 LYS 3 HE2 -0.36 0.02 -0.07 -0.04 2.99 2.53 2dnqA18 LYS 3 HE3 -0.06 -0.01 -0.08 -0.04 2.99 2.80 2dnqA18 LEU 4 H -0.27 0.11 0.09 -0.55 8.37 7.75 2dnqA18 LEU 4 HA 0.00 0.10 1.05 -0.75 4.35 4.75 2dnqA18 LEU 4 HB2 -0.27 -0.06 0.30 -0.04 1.64 1.57 2dnqA18 LEU 4 HB3 0.02 0.02 0.00 -0.04 1.64 1.64 2dnqA18 LEU 4 HG -0.18 0.12 -0.11 -0.04 1.64 1.43 2dnqA18 LEU 4 HD13 -0.54 -0.05 -0.02 -0.04 0.93 0.28 2dnqA18 LEU 4 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.79 2dnqA18 PHE 5 H 0.23 0.45 0.28 -0.55 8.34 8.75 2dnqA18 PHE 5 HA 0.38 0.09 0.74 -0.75 4.62 5.07 2dnqA18 PHE 5 HB2 0.18 -0.07 0.05 -0.04 3.15 3.27 2dnqA18 PHE 5 HB3 0.07 0.18 0.19 -0.04 3.06 3.46 2dnqA18 PHE 5 HD2 0.14 -0.04 -0.23 -0.04 7.28 7.11 2dnqA18 PHE 5 HE2 -0.02 -0.02 -0.09 -0.04 7.38 7.21 2dnqA18 PHE 5 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 2dnqA18 ILE 6 H -0.53 0.35 0.34 -0.55 8.25 7.86 2dnqA18 ILE 6 HA 0.03 0.40 1.13 -0.75 4.18 4.99 2dnqA18 ILE 6 HB -0.08 -0.10 0.24 -0.04 1.89 1.91 2dnqA18 ILE 6 HG12 0.20 0.05 -0.22 -0.04 1.49 1.47 2dnqA18 ILE 6 HG13 0.09 0.06 -0.38 -0.04 1.21 0.94 2dnqA18 ILE 6 HG23 0.04 0.00 -0.15 -0.04 0.93 0.78 2dnqA18 ILE 6 HD13 0.29 -0.03 -0.16 -0.04 0.88 0.94 2dnqA18 GLY 7 H 0.07 0.54 0.30 -0.55 8.43 8.80 2dnqA18 GLY 7 HA2 -0.14 0.25 1.07 -0.51 4.01 4.69 2dnqA18 GLY 7 HA3 0.12 0.01 0.39 -0.51 4.01 4.02 2dnqA18 ASN 8 H 0.03 0.18 0.25 -0.55 8.53 8.45 2dnqA18 ASN 8 HA 0.01 0.02 0.40 -0.75 4.76 4.43 2dnqA18 ASN 8 HB2 0.02 -0.13 -0.12 -0.04 2.88 2.61 2dnqA18 ASN 8 HB3 -0.01 0.16 0.44 -0.04 2.79 3.34 2dnqA18 ASN 8 HD21 -0.00 -0.00 0.09 -0.04 7.03 7.08 2dnqA18 ASN 8 HD22 -0.01 -0.10 0.07 -0.04 7.74 7.65 2dnqA18 LEU 9 H -0.02 0.28 -0.04 -0.55 8.37 8.05 2dnqA18 LEU 9 HA 0.01 0.16 0.59 -0.75 4.35 4.35 2dnqA18 LEU 9 HB2 -0.05 0.01 -0.21 -0.04 1.64 1.34 2dnqA18 LEU 9 HB3 -0.02 0.03 -0.18 -0.04 1.64 1.43 2dnqA18 LEU 9 HG -0.05 0.04 -0.40 -0.04 1.64 1.19 2dnqA18 LEU 9 HD13 -0.08 -0.05 -0.27 -0.04 0.93 0.49 2dnqA18 LEU 9 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.71 2dnqA18 PRO 10 HA -0.01 0.15 0.42 -0.51 4.44 4.50 2dnqA18 PRO 10 HB2 -0.00 -0.23 0.10 -0.04 2.28 2.10 2dnqA18 PRO 10 HB3 0.02 0.17 0.06 -0.04 2.02 2.24 2dnqA18 PRO 10 HG2 0.10 -0.23 -0.05 -0.04 2.03 1.81 2dnqA18 PRO 10 HG3 0.11 0.18 -0.05 -0.04 2.03 2.22 2dnqA18 PRO 10 HD2 0.04 0.03 0.09 -0.04 3.68 3.80 2dnqA18 PRO 10 HD3 0.04 0.33 0.15 -0.04 3.65 4.12 2dnqA18 ARG 11 H -0.03 0.16 0.15 -0.55 8.46 8.18 2dnqA18 ARG 11 HA -0.03 0.18 0.53 -0.75 4.34 4.26 2dnqA18 ARG 11 HB2 -0.04 -0.03 0.13 -0.04 1.90 1.92 2dnqA18 ARG 11 HB3 -0.04 0.04 0.00 -0.04 1.80 1.76 2dnqA18 ARG 11 HG2 -0.03 0.02 0.03 -0.04 1.67 1.65 2dnqA18 ARG 11 HG3 -0.03 0.00 -0.00 -0.04 1.67 1.60 2dnqA18 ARG 11 HD2 -0.02 0.00 0.01 -0.04 3.22 3.17 2dnqA18 ARG 11 HD3 -0.03 -0.00 0.02 -0.04 3.22 3.17 2dnqA18 GLU 12 H -0.07 -0.01 -0.10 -0.55 8.60 7.87 2dnqA18 GLU 12 HA -0.08 0.13 0.46 -0.75 4.29 4.04 2dnqA18 GLU 12 HB2 -0.42 -0.03 0.02 -0.04 2.09 1.63 2dnqA18 GLU 12 HB3 -0.46 0.00 -0.03 -0.04 1.99 1.46 2dnqA18 GLU 12 HG2 -0.52 0.04 0.01 -0.04 2.34 1.83 2dnqA18 GLU 12 HG3 -0.22 0.03 0.00 -0.04 2.34 2.11 2dnqA18 ALA 13 H 0.05 -0.04 -0.42 -0.55 8.40 7.44 2dnqA18 ALA 13 HA 0.12 -0.06 0.21 -0.75 4.34 3.86 2dnqA18 ALA 13 HB3 0.04 0.03 -0.12 -0.04 1.41 1.33 2dnqA18 THR 14 H 0.05 0.08 0.10 -0.55 8.28 7.96 2dnqA18 THR 14 HA 0.01 0.26 0.83 -0.75 4.39 4.74 2dnqA18 THR 14 HB 0.02 -0.11 0.03 -0.04 4.32 4.22 2dnqA18 THR 14 HG23 0.02 0.14 -0.07 -0.04 1.22 1.27 2dnqA18 GLU 15 H 0.01 0.26 0.06 -0.55 8.60 8.38 2dnqA18 GLU 15 HA 0.03 0.09 0.18 -0.75 4.29 3.83 2dnqA18 GLU 15 HB2 0.02 -0.06 0.12 -0.04 2.09 2.12 2dnqA18 GLU 15 HB3 0.03 0.08 -0.05 -0.04 1.99 2.01 2dnqA18 GLU 15 HG2 0.02 0.20 -0.09 -0.04 2.34 2.43 2dnqA18 GLU 15 HG3 -0.00 -0.03 -0.01 -0.04 2.34 2.25 2dnqA18 GLN 16 H 0.03 0.06 -0.35 -0.55 8.47 7.67 2dnqA18 GLN 16 HA 0.04 0.08 0.37 -0.75 4.36 4.10 2dnqA18 GLN 16 HB2 0.02 -0.04 0.08 -0.04 2.15 2.17 2dnqA18 GLN 16 HB3 0.02 0.06 -0.03 -0.04 2.02 2.04 2dnqA18 GLN 16 HG2 0.02 0.04 0.01 -0.04 2.40 2.43 2dnqA18 GLN 16 HG3 0.02 -0.02 0.01 -0.04 2.39 2.36 2dnqA18 GLN 16 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 2dnqA18 GLN 16 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 2dnqA18 GLU 17 H 0.03 0.07 -0.05 -0.55 8.60 8.10 2dnqA18 GLU 17 HA 0.01 0.02 0.31 -0.75 4.29 3.88 2dnqA18 GLU 17 HB2 0.04 -0.06 0.16 -0.04 2.09 2.19 2dnqA18 GLU 17 HB3 0.01 0.05 -0.03 -0.04 1.99 1.98 2dnqA18 GLU 17 HG2 0.03 -0.05 0.08 -0.04 2.34 2.36 2dnqA18 GLU 17 HG3 0.07 0.04 0.02 -0.04 2.34 2.43 2dnqA18 ILE 18 H 0.05 0.43 -0.38 -0.55 8.25 7.80 2dnqA18 ILE 18 HA 0.04 0.02 0.31 -0.75 4.18 3.80 2dnqA18 ILE 18 HB 0.09 0.13 -0.05 -0.04 1.89 2.02 2dnqA18 ILE 18 HG12 0.05 -0.04 -0.20 -0.04 1.49 1.26 2dnqA18 ILE 18 HG13 0.05 0.01 -0.19 -0.04 1.21 1.05 2dnqA18 ILE 18 HG23 0.26 -0.01 -0.19 -0.04 0.93 0.95 2dnqA18 ILE 18 HD13 0.05 -0.00 -0.13 -0.04 0.88 0.75 2dnqA18 ARG 19 H 0.10 0.54 -0.05 -0.55 8.46 8.50 2dnqA18 ARG 19 HA 0.21 -0.02 0.35 -0.75 4.34 4.13 2dnqA18 ARG 19 HB2 0.08 0.01 0.08 -0.04 1.90 2.03 2dnqA18 ARG 19 HB3 0.07 0.03 0.26 -0.04 1.80 2.12 2dnqA18 ARG 19 HG2 0.08 -0.03 -0.30 -0.04 1.67 1.38 2dnqA18 ARG 19 HG3 0.07 -0.02 -0.08 -0.04 1.67 1.60 2dnqA18 ARG 19 HD2 0.04 -0.04 -0.02 -0.04 3.22 3.16 2dnqA18 ARG 19 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.16 2dnqA18 SER 20 H 0.06 0.54 -0.03 -0.55 8.46 8.48 2dnqA18 SER 20 HA 0.04 -0.02 0.33 -0.75 4.49 4.08 2dnqA18 SER 20 HB2 0.02 -0.05 0.02 -0.04 3.95 3.90 2dnqA18 SER 20 HB3 0.00 0.11 0.06 -0.04 3.93 4.06 2dnqA18 LEU 21 H -0.01 0.51 -0.23 -0.55 8.37 8.09 2dnqA18 LEU 21 HA -0.11 -0.03 0.31 -0.75 4.35 3.76 2dnqA18 LEU 21 HB2 -0.21 0.30 0.13 -0.04 1.64 1.81 2dnqA18 LEU 21 HB3 -0.41 -0.05 -0.03 -0.04 1.64 1.12 2dnqA18 LEU 21 HG -0.11 0.13 0.05 -0.04 1.64 1.67 2dnqA18 LEU 21 HD13 -0.18 -0.03 -0.10 -0.04 0.93 0.58 2dnqA18 LEU 21 HD23 -0.33 -0.02 -0.00 -0.04 0.89 0.50 2dnqA18 PHE 22 H 0.14 0.50 -0.38 -0.55 8.34 8.05 2dnqA18 PHE 22 HA 0.19 0.01 0.60 -0.75 4.62 4.67 2dnqA18 PHE 22 HB2 0.05 0.16 0.12 -0.04 3.15 3.44 2dnqA18 PHE 22 HB3 0.07 -0.05 -0.07 -0.04 3.06 2.96 2dnqA18 PHE 22 HD2 0.03 0.11 -0.03 -0.04 7.28 7.36 2dnqA18 PHE 22 HE2 0.00 -0.05 -0.11 -0.04 7.38 7.18 2dnqA18 PHE 22 HZ 0.02 -0.01 -0.13 -0.04 7.32 7.16 2dnqA18 GLU 23 H 0.14 0.47 0.06 -0.55 8.60 8.73 2dnqA18 GLU 23 HA 0.08 0.12 0.28 -0.75 4.29 4.01 2dnqA18 GLU 23 HB2 0.03 0.13 0.16 -0.04 2.09 2.36 2dnqA18 GLU 23 HB3 0.02 -0.08 0.05 -0.04 1.99 1.94 2dnqA18 GLU 23 HG2 0.06 -0.15 0.04 -0.04 2.34 2.26 2dnqA18 GLU 23 HG3 0.09 0.15 -0.28 -0.04 2.34 2.25 2dnqA18 GLN 24 H -0.01 0.28 -0.93 -0.55 8.47 7.26 2dnqA18 GLN 24 HA -0.17 0.05 0.54 -0.75 4.36 4.03 2dnqA18 GLN 24 HB2 -0.54 0.22 0.07 -0.04 2.15 1.86 2dnqA18 GLN 24 HB3 -0.58 -0.06 0.02 -0.04 2.02 1.36 2dnqA18 GLN 24 HG2 -0.16 -0.06 -0.05 -0.04 2.40 2.09 2dnqA18 GLN 24 HG3 -0.11 0.09 -0.13 -0.04 2.39 2.19 2dnqA18 GLN 24 HE21 -0.08 -0.01 -0.26 -0.04 6.97 6.58 2dnqA18 GLN 24 HE22 -0.09 -0.05 -0.05 -0.04 7.69 7.46 2dnqA18 TYR 25 H 0.11 0.47 -0.01 -0.55 8.29 8.30 2dnqA18 TYR 25 HA 0.02 0.15 0.88 -0.75 4.56 4.86 2dnqA18 TYR 25 HB2 0.07 0.01 0.13 -0.04 3.06 3.23 2dnqA18 TYR 25 HB3 0.03 -0.05 0.19 -0.04 2.98 3.11 2dnqA18 TYR 25 HD2 -0.03 0.04 0.06 -0.04 7.15 7.17 2dnqA18 TYR 25 HE2 -0.10 0.04 0.02 -0.04 6.85 6.76 2dnqA18 GLY 26 H 0.10 0.25 -0.27 -0.55 8.43 7.96 2dnqA18 GLY 26 HA2 0.07 -0.06 0.31 -0.51 4.01 3.81 2dnqA18 GLY 26 HA3 0.11 0.02 0.57 -0.51 4.01 4.19 2dnqA18 LYS 27 H 0.05 0.05 0.14 -0.55 8.42 8.10 2dnqA18 LYS 27 HA 0.05 0.10 0.46 -0.75 4.32 4.18 2dnqA18 LYS 27 HB2 0.02 0.04 0.11 -0.04 1.87 2.00 2dnqA18 LYS 27 HB3 0.03 -0.08 0.09 -0.04 1.79 1.78 2dnqA18 LYS 27 HG2 0.02 0.03 -0.31 -0.04 1.46 1.16 2dnqA18 LYS 27 HG3 0.03 -0.01 0.06 -0.04 1.46 1.49 2dnqA18 LYS 27 HD2 0.01 0.03 -0.02 -0.04 1.69 1.68 2dnqA18 LYS 27 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2dnqA18 LYS 27 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 2dnqA18 LYS 27 HE3 0.01 0.02 -0.09 -0.04 2.99 2.88 2dnqA18 VAL 28 H 0.05 0.14 0.14 -0.55 8.24 8.01 2dnqA18 VAL 28 HA 0.02 0.20 0.83 -0.75 4.13 4.42 2dnqA18 VAL 28 HB 0.06 -0.05 0.04 -0.04 2.12 2.13 2dnqA18 VAL 28 HG13 0.03 -0.04 -0.20 -0.04 0.97 0.73 2dnqA18 VAL 28 HG23 0.09 0.03 -0.14 -0.04 0.95 0.89 2dnqA18 LEU 29 H 0.03 0.80 0.29 -0.55 8.37 8.94 2dnqA18 LEU 29 HA -0.00 0.11 0.65 -0.75 4.35 4.35 2dnqA18 LEU 29 HB2 -0.01 -0.06 0.11 -0.04 1.64 1.64 2dnqA18 LEU 29 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.56 2dnqA18 LEU 29 HG 0.02 0.14 -0.18 -0.04 1.64 1.57 2dnqA18 LEU 29 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 2dnqA18 LEU 29 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.71 2dnqA18 GLU 30 H 0.04 0.17 0.23 -0.55 8.60 8.50 2dnqA18 GLU 30 HA -0.01 0.22 0.79 -0.75 4.29 4.54 2dnqA18 GLU 30 HB2 -0.52 -0.06 -0.01 -0.04 2.09 1.46 2dnqA18 GLU 30 HB3 -0.13 -0.00 -0.03 -0.04 1.99 1.79 2dnqA18 GLU 30 HG2 -0.09 -0.00 0.03 -0.04 2.34 2.23 2dnqA18 GLU 30 HG3 -0.10 0.22 -0.19 -0.04 2.34 2.22 2dnqA18 CYS 31 H 0.05 0.20 0.07 -0.55 8.50 8.28 2dnqA18 CYS 31 HA 0.14 0.41 0.84 -0.75 4.58 5.22 2dnqA18 CYS 31 HB2 0.07 0.04 0.01 -0.04 2.97 3.05 2dnqA18 CYS 31 HB3 0.07 0.06 -0.14 -0.04 2.97 2.92 2dnqA18 ASP 32 H 0.15 0.45 0.31 -0.55 8.40 8.76 2dnqA18 ASP 32 HA 0.03 0.21 0.99 -0.75 4.63 5.11 2dnqA18 ASP 32 HB2 0.21 -0.01 0.09 -0.04 2.71 2.96 2dnqA18 ASP 32 HB3 0.06 0.02 0.02 -0.04 2.70 2.76 2dnqA18 ILE 33 H -0.06 0.19 0.11 -0.55 8.25 7.94 2dnqA18 ILE 33 HA -0.24 0.31 0.96 -0.75 4.18 4.45 2dnqA18 ILE 33 HB -0.08 -0.05 0.08 -0.04 1.89 1.81 2dnqA18 ILE 33 HG12 -0.06 0.09 -0.18 -0.04 1.49 1.29 2dnqA18 ILE 33 HG13 -0.03 -0.11 -0.75 -0.04 1.21 0.27 2dnqA18 ILE 33 HG23 -0.13 0.03 -0.24 -0.04 0.93 0.55 2dnqA18 ILE 33 HD13 -0.01 -0.02 -0.35 -0.04 0.88 0.46 2dnqA18 ILE 34 H -0.81 0.83 0.32 -0.55 8.25 8.03 2dnqA18 ILE 34 HA -0.30 0.12 0.80 -0.75 4.18 4.05 2dnqA18 ILE 34 HB -0.56 0.03 -0.05 -0.04 1.89 1.27 2dnqA18 ILE 34 HG12 -0.12 0.12 -0.13 -0.04 1.49 1.32 2dnqA18 ILE 34 HG13 -0.22 -0.25 -0.70 -0.04 1.21 0.01 2dnqA18 ILE 34 HG23 -0.12 0.01 0.08 -0.04 0.93 0.86 2dnqA18 ILE 34 HD13 0.02 0.01 -0.07 -0.04 0.88 0.80 2dnqA18 LYS 35 H -0.21 0.17 0.16 -0.55 8.42 7.99 2dnqA18 LYS 35 HA -0.06 0.05 0.36 -0.75 4.32 3.92 2dnqA18 LYS 35 HB2 0.08 0.05 -0.32 -0.04 1.87 1.64 2dnqA18 LYS 35 HB3 0.22 0.04 0.24 -0.04 1.79 2.25 2dnqA18 LYS 35 HG2 0.05 0.02 0.07 -0.04 1.46 1.56 2dnqA18 LYS 35 HG3 0.05 -0.03 0.00 -0.04 1.46 1.44 2dnqA18 LYS 35 HD2 0.26 0.01 -0.02 -0.04 1.69 1.90 2dnqA18 LYS 35 HD3 0.12 0.02 0.02 -0.04 1.68 1.80 2dnqA18 LYS 35 HE2 0.09 0.01 -0.00 -0.04 2.99 3.05 2dnqA18 LYS 35 HE3 0.07 0.00 0.01 -0.04 2.99 3.03 2dnqA18 ASN 36 H -0.14 0.06 -0.18 -0.55 8.53 7.72 2dnqA18 ASN 36 HA -0.09 0.07 0.20 -0.75 4.76 4.19 2dnqA18 ASN 36 HB2 0.01 0.08 0.12 -0.04 2.88 3.04 2dnqA18 ASN 36 HB3 -0.02 0.08 0.17 -0.04 2.79 2.97 2dnqA18 ASN 36 HD21 -0.03 0.09 -0.01 -0.04 7.03 7.04 2dnqA18 ASN 36 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.63 2dnqA18 TYR 37 H -0.39 0.26 -0.74 -0.55 8.29 6.86 2dnqA18 TYR 37 HA -0.30 0.26 1.01 -0.75 4.56 4.77 2dnqA18 TYR 37 HB2 -0.67 -0.03 0.09 -0.04 3.06 2.41 2dnqA18 TYR 37 HB3 -0.24 0.07 -0.08 -0.04 2.98 2.70 2dnqA18 TYR 37 HD2 -0.60 0.05 -0.36 -0.04 7.15 6.19 2dnqA18 TYR 37 HE2 -0.49 -0.08 -0.16 -0.04 6.85 6.07 2dnqA18 GLY 38 H -0.25 0.74 0.40 -0.55 8.43 8.77 2dnqA18 GLY 38 HA2 -0.22 0.15 1.08 -0.51 4.01 4.52 2dnqA18 GLY 38 HA3 -0.10 0.00 0.35 -0.51 4.01 3.75 2dnqA18 PHE 39 H 0.03 0.35 0.25 -0.55 8.34 8.41 2dnqA18 PHE 39 HA -0.07 0.49 1.13 -0.75 4.62 5.41 2dnqA18 PHE 39 HB2 0.12 -0.09 0.11 -0.04 3.15 3.26 2dnqA18 PHE 39 HB3 -0.14 -0.04 -0.06 -0.04 3.06 2.77 2dnqA18 PHE 39 HD2 0.08 0.09 -0.08 -0.04 7.28 7.33 2dnqA18 PHE 39 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.30 2dnqA18 PHE 39 HZ -0.38 0.02 -0.09 -0.04 7.32 6.83 2dnqA18 VAL 40 H -0.04 0.65 0.32 -0.55 8.24 8.62 2dnqA18 VAL 40 HA -0.01 0.30 1.10 -0.75 4.13 4.77 2dnqA18 VAL 40 HB -0.73 -0.00 0.12 -0.04 2.12 1.48 2dnqA18 VAL 40 HG13 -0.83 0.01 -0.18 -0.04 0.97 -0.07 2dnqA18 VAL 40 HG23 0.10 0.04 -0.23 -0.04 0.95 0.82 2dnqA18 HIS 41 H 0.24 0.51 0.20 -0.55 8.41 8.81 2dnqA18 HIS 41 HA -0.09 0.23 0.68 -0.75 4.63 4.69 2dnqA18 HIS 41 HB2 -0.04 -0.21 0.23 -0.04 3.26 3.21 2dnqA18 HIS 41 HB3 -0.05 0.06 -0.08 -0.04 3.20 3.09 2dnqA18 HIS 41 HD2 -0.05 0.03 -0.13 -0.04 6.97 6.78 2dnqA18 HIS 41 HE1 0.09 0.01 -0.16 -0.04 7.75 7.64 2dnqA18 ILE 42 H -0.10 0.55 0.24 -0.55 8.25 8.40 2dnqA18 ILE 42 HA -0.03 0.19 0.51 -0.75 4.18 4.10 2dnqA18 ILE 42 HB -0.09 0.04 0.03 -0.04 1.89 1.83 2dnqA18 ILE 42 HG12 0.04 -0.18 0.04 -0.04 1.49 1.35 2dnqA18 ILE 42 HG13 0.06 0.16 -0.13 -0.04 1.21 1.25 2dnqA18 ILE 42 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 2dnqA18 ILE 42 HD13 0.13 0.03 -0.29 -0.04 0.88 0.70 2dnqA18 GLU 43 H 0.03 0.27 0.14 -0.55 8.60 8.49 2dnqA18 GLU 43 HA 0.02 0.06 0.46 -0.75 4.29 4.07 2dnqA18 GLU 43 HB2 0.02 0.04 0.09 -0.04 2.09 2.20 2dnqA18 GLU 43 HB3 0.03 -0.05 0.26 -0.04 1.99 2.19 2dnqA18 GLU 43 HG2 0.02 -0.10 0.02 -0.04 2.34 2.24 2dnqA18 GLU 43 HG3 0.01 -0.00 -0.23 -0.04 2.34 2.08 2dnqA18 ASP 44 H 0.03 0.08 0.13 -0.55 8.40 8.09 2dnqA18 ASP 44 HA 0.01 0.31 0.84 -0.75 4.63 5.04 2dnqA18 ASP 44 HB2 0.02 -0.00 0.10 -0.04 2.71 2.79 2dnqA18 ASP 44 HB3 0.02 -0.07 0.06 -0.04 2.70 2.66 2dnqA18 LYS 45 H 0.01 0.25 0.14 -0.55 8.42 8.27 2dnqA18 LYS 45 HA 0.00 0.11 0.41 -0.75 4.32 4.09 2dnqA18 LYS 45 HB2 -0.00 0.15 0.14 -0.04 1.87 2.12 2dnqA18 LYS 45 HB3 0.00 -0.07 0.17 -0.04 1.79 1.85 2dnqA18 LYS 45 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.27 2dnqA18 LYS 45 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.45 2dnqA18 LYS 45 HD2 -0.01 0.05 0.02 -0.04 1.69 1.72 2dnqA18 LYS 45 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 2dnqA18 LYS 45 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2dnqA18 LYS 45 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2dnqA18 THR 46 H 0.01 0.13 -0.00 -0.55 8.28 7.87 2dnqA18 THR 46 HA 0.01 0.07 0.33 -0.75 4.39 4.05 2dnqA18 THR 46 HB 0.02 -0.02 -0.00 -0.04 4.32 4.28 2dnqA18 THR 46 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 2dnqA18 ALA 47 H 0.03 -0.02 -0.67 -0.55 8.40 7.20 2dnqA18 ALA 47 HA 0.07 0.10 0.44 -0.75 4.34 4.20 2dnqA18 ALA 47 HB3 0.07 0.08 0.18 -0.04 1.41 1.69 2dnqA18 ALA 48 H 0.03 0.42 -0.08 -0.55 8.40 8.23 2dnqA18 ALA 48 HA 0.08 -0.01 0.41 -0.75 4.34 4.07 2dnqA18 ALA 48 HB3 0.01 0.03 0.14 -0.04 1.41 1.54 2dnqA18 GLU 49 H 0.01 0.31 -0.04 -0.55 8.60 8.33 2dnqA18 GLU 49 HA -0.01 -0.03 0.31 -0.75 4.29 3.80 2dnqA18 GLU 49 HB2 0.01 0.13 0.10 -0.04 2.09 2.29 2dnqA18 GLU 49 HB3 -0.00 0.01 0.00 -0.04 1.99 1.96 2dnqA18 GLU 49 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.33 2dnqA18 GLU 49 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 2dnqA18 ASP 50 H 0.02 0.34 -0.44 -0.55 8.40 7.76 2dnqA18 ASP 50 HA -0.01 -0.02 0.40 -0.75 4.63 4.25 2dnqA18 ASP 50 HB2 0.07 0.23 0.25 -0.04 2.71 3.22 2dnqA18 ASP 50 HB3 0.13 -0.02 0.05 -0.04 2.70 2.82 2dnqA18 ALA 51 H -0.05 0.51 0.09 -0.55 8.40 8.41 2dnqA18 ALA 51 HA -1.26 0.01 0.51 -0.75 4.34 2.85 2dnqA18 ALA 51 HB3 -0.06 0.03 0.13 -0.04 1.41 1.47 2dnqA18 ILE 52 H 0.01 0.51 0.08 -0.55 8.25 8.30 2dnqA18 ILE 52 HA 0.04 -0.06 0.20 -0.75 4.18 3.60 2dnqA18 ILE 52 HB -0.02 0.02 -0.09 -0.04 1.89 1.75 2dnqA18 ILE 52 HG12 0.10 -0.05 -0.11 -0.04 1.49 1.39 2dnqA18 ILE 52 HG13 0.10 0.06 -0.01 -0.04 1.21 1.32 2dnqA18 ILE 52 HG23 -0.08 -0.03 -0.23 -0.04 0.93 0.55 2dnqA18 ILE 52 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.64 2dnqA18 ARG 53 H -0.06 0.41 -0.26 -0.55 8.46 8.00 2dnqA18 ARG 53 HA -0.00 -0.07 0.34 -0.75 4.34 3.86 2dnqA18 ARG 53 HB2 -0.03 0.01 0.16 -0.04 1.90 2.01 2dnqA18 ARG 53 HB3 -0.05 0.11 0.16 -0.04 1.80 1.98 2dnqA18 ARG 53 HG2 0.01 0.04 -0.20 -0.04 1.67 1.48 2dnqA18 ARG 53 HG3 0.01 -0.08 0.04 -0.04 1.67 1.60 2dnqA18 ARG 53 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.19 2dnqA18 ARG 53 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 2dnqA18 ASN 54 H -0.13 0.31 -0.09 -0.55 8.53 8.08 2dnqA18 ASN 54 HA 0.02 0.01 0.46 -0.75 4.76 4.49 2dnqA18 ASN 54 HB2 -0.33 0.06 0.28 -0.04 2.88 2.85 2dnqA18 ASN 54 HB3 -0.03 -0.07 0.04 -0.04 2.79 2.69 2dnqA18 ASN 54 HD21 -0.23 0.38 0.23 -0.04 7.03 7.36 2dnqA18 ASN 54 HD22 0.01 -0.11 0.08 -0.04 7.74 7.67 2dnqA18 LEU 55 H -0.24 0.35 0.06 -0.55 8.37 7.99 2dnqA18 LEU 55 HA -0.11 -0.09 0.25 -0.75 4.35 3.65 2dnqA18 LEU 55 HB2 -0.11 0.06 -0.15 -0.04 1.64 1.40 2dnqA18 LEU 55 HB3 -0.16 -0.10 -0.09 -0.04 1.64 1.24 2dnqA18 LEU 55 HG -0.48 0.07 -0.11 -0.04 1.64 1.09 2dnqA18 LEU 55 HD13 -1.10 -0.02 -0.18 -0.04 0.93 -0.41 2dnqA18 LEU 55 HD23 -0.42 -0.00 -0.04 -0.04 0.89 0.39 2dnqA18 HIS 56 H 0.12 0.62 -0.81 -0.55 8.41 7.80 2dnqA18 HIS 56 HA 0.13 -0.31 0.44 -0.75 4.63 4.14 2dnqA18 HIS 56 HB2 0.04 0.20 0.13 -0.04 3.26 3.59 2dnqA18 HIS 56 HB3 0.05 0.09 0.21 -0.04 3.20 3.51 2dnqA18 HIS 56 HD2 -0.01 -0.02 0.04 -0.04 6.97 6.93 2dnqA18 HIS 56 HE1 0.17 -0.12 0.04 -0.04 7.75 7.79 2dnqA18 HIS 57 H 0.16 0.13 0.42 -0.55 8.41 8.57 2dnqA18 HIS 57 HA -0.03 0.08 0.50 -0.75 4.63 4.42 2dnqA18 HIS 57 HB2 -0.13 0.27 -0.12 -0.04 3.26 3.24 2dnqA18 HIS 57 HB3 -0.08 -0.10 0.28 -0.04 3.20 3.26 2dnqA18 HIS 57 HD2 -0.95 -0.08 0.04 -0.04 6.97 5.94 2dnqA18 HIS 57 HE1 -0.07 -0.04 -0.01 -0.04 7.75 7.58 2dnqA18 TYR 58 H 0.19 0.35 0.05 -0.55 8.29 8.33 2dnqA18 TYR 58 HA 0.02 0.06 0.53 -0.75 4.56 4.41 2dnqA18 TYR 58 HB2 -0.01 0.09 -0.00 -0.04 3.06 3.10 2dnqA18 TYR 58 HB3 -0.01 -0.08 0.13 -0.04 2.98 2.98 2dnqA18 TYR 58 HD2 -0.02 -0.01 -0.22 -0.04 7.15 6.86 2dnqA18 TYR 58 HE2 -0.03 -0.09 -0.07 -0.04 6.85 6.62 2dnqA18 LYS 59 H -0.49 0.15 0.18 -0.55 8.42 7.71 2dnqA18 LYS 59 HA -0.17 0.30 0.57 -0.75 4.32 4.28 2dnqA18 LYS 59 HB2 -0.21 0.07 0.17 -0.04 1.87 1.86 2dnqA18 LYS 59 HB3 -0.34 -0.06 0.20 -0.04 1.79 1.56 2dnqA18 LYS 59 HG2 -0.12 -0.17 -0.11 -0.04 1.46 1.02 2dnqA18 LYS 59 HG3 -0.10 0.09 -0.05 -0.04 1.46 1.36 2dnqA18 LYS 59 HD2 -0.09 0.05 0.01 -0.04 1.69 1.62 2dnqA18 LYS 59 HD3 -0.09 -0.04 -0.01 -0.04 1.68 1.50 2dnqA18 LYS 59 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2dnqA18 LYS 59 HE3 -0.05 -0.04 -0.08 -0.04 2.99 2.78 2dnqA18 LEU 60 H -0.06 0.69 0.38 -0.55 8.37 8.83 2dnqA18 LEU 60 HA -0.05 0.13 0.95 -0.75 4.35 4.63 2dnqA18 LEU 60 HB2 0.28 0.09 -0.16 -0.04 1.64 1.80 2dnqA18 LEU 60 HB3 0.09 0.05 0.04 -0.04 1.64 1.78 2dnqA18 LEU 60 HG 0.01 -0.05 -0.25 -0.04 1.64 1.31 2dnqA18 LEU 60 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.86 2dnqA18 LEU 60 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 2dnqA18 HIS 61 H -0.13 0.21 0.11 -0.55 8.41 8.05 2dnqA18 HIS 61 HA -0.00 0.04 0.30 -0.75 4.63 4.21 2dnqA18 HIS 61 HB2 0.01 0.06 -0.38 -0.04 3.26 2.92 2dnqA18 HIS 61 HB3 -0.00 0.01 0.20 -0.04 3.20 3.37 2dnqA18 HIS 61 HD2 0.01 -0.06 -0.20 -0.04 6.97 6.68 2dnqA18 HIS 61 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 2dnqA18 GLY 62 H -0.00 0.02 -0.52 -0.55 8.43 7.38 2dnqA18 GLY 62 HA2 -0.02 0.00 0.19 -0.51 4.01 3.68 2dnqA18 GLY 62 HA3 0.01 0.06 0.42 -0.51 4.01 4.00 2dnqA18 VAL 63 H -0.01 0.17 -0.18 -0.55 8.24 7.68 2dnqA18 VAL 63 HA -0.01 0.13 0.77 -0.75 4.13 4.27 2dnqA18 VAL 63 HB 0.02 0.01 -0.20 -0.04 2.12 1.91 2dnqA18 VAL 63 HG13 0.04 -0.04 -0.10 -0.04 0.97 0.83 2dnqA18 VAL 63 HG23 -0.00 0.04 0.07 -0.04 0.95 1.01 2dnqA18 ASN 64 H -0.03 0.16 0.15 -0.55 8.53 8.27 2dnqA18 ASN 64 HA -0.05 0.22 0.87 -0.75 4.76 5.04 2dnqA18 ASN 64 HB2 -0.10 -0.03 0.09 -0.04 2.88 2.80 2dnqA18 ASN 64 HB3 -0.15 0.06 0.01 -0.04 2.79 2.67 2dnqA18 ASN 64 HD21 -0.04 0.13 -0.18 -0.04 7.03 6.89 2dnqA18 ASN 64 HD22 -0.03 -0.03 -0.16 -0.04 7.74 7.48 2dnqA18 ILE 65 H -0.03 0.26 0.16 -0.55 8.25 8.09 2dnqA18 ILE 65 HA -0.01 0.35 1.00 -0.75 4.18 4.77 2dnqA18 ILE 65 HB 0.06 0.00 -0.01 -0.04 1.89 1.90 2dnqA18 ILE 65 HG12 0.12 0.29 0.16 -0.04 1.49 2.03 2dnqA18 ILE 65 HG13 0.10 -0.15 0.07 -0.04 1.21 1.18 2dnqA18 ILE 65 HG23 0.05 0.07 -0.13 -0.04 0.93 0.88 2dnqA18 ILE 65 HD13 0.09 0.01 -0.07 -0.04 0.88 0.87 2dnqA18 ASN 66 H 0.06 0.51 0.19 -0.55 8.53 8.74 2dnqA18 ASN 66 HA 0.14 0.12 1.02 -0.75 4.76 5.29 2dnqA18 ASN 66 HB2 0.25 -0.11 0.07 -0.04 2.88 3.05 2dnqA18 ASN 66 HB3 0.20 0.05 0.01 -0.04 2.79 3.00 2dnqA18 ASN 66 HD21 -0.31 0.06 -0.20 -0.04 7.03 6.55 2dnqA18 ASN 66 HD22 -0.16 0.03 -0.19 -0.04 7.74 7.38 2dnqA18 VAL 67 H 0.69 0.18 0.19 -0.55 8.24 8.75 2dnqA18 VAL 67 HA 0.25 0.37 1.08 -0.75 4.13 5.08 2dnqA18 VAL 67 HB 0.14 0.08 0.03 -0.04 2.12 2.33 2dnqA18 VAL 67 HG13 0.18 -0.03 -0.12 -0.04 0.97 0.97 2dnqA18 VAL 67 HG23 0.18 0.02 -0.42 -0.04 0.95 0.68 2dnqA18 GLU 68 H 0.24 0.58 0.25 -0.55 8.60 9.13 2dnqA18 GLU 68 HA -0.07 0.12 0.75 -0.75 4.29 4.34 2dnqA18 GLU 68 HB2 -0.05 0.04 -0.01 -0.04 2.09 2.03 2dnqA18 GLU 68 HB3 0.02 0.03 -0.27 -0.04 1.99 1.74 2dnqA18 GLU 68 HG2 0.13 0.03 -0.02 -0.04 2.34 2.43 2dnqA18 GLU 68 HG3 -0.08 -0.03 -0.25 -0.04 2.34 1.94 2dnqA18 ALA 69 H -0.04 0.16 0.11 -0.55 8.40 8.09 2dnqA18 ALA 69 HA 0.00 0.03 0.60 -0.75 4.34 4.22 2dnqA18 ALA 69 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 2dnqA18 SER 70 H -0.01 0.27 0.29 -0.55 8.46 8.46 2dnqA18 SER 70 HA -0.04 0.03 0.30 -0.75 4.49 4.03 2dnqA18 SER 70 HB2 -0.08 -0.04 -0.02 -0.04 3.95 3.78 2dnqA18 SER 70 HB3 -0.08 0.01 0.02 -0.04 3.93 3.83 2dnqA18 LYS 71 H -0.06 0.11 0.09 -0.55 8.42 8.01 2dnqA18 LYS 71 HA -0.04 0.22 0.93 -0.75 4.32 4.68 2dnqA18 LYS 71 HB2 -0.04 0.02 -0.01 -0.04 1.87 1.80 2dnqA18 LYS 71 HB3 -0.05 0.08 -0.00 -0.04 1.79 1.79 2dnqA18 LYS 71 HG2 -0.06 -0.07 0.16 -0.04 1.46 1.44 2dnqA18 LYS 71 HG3 -0.05 -0.03 0.14 -0.04 1.46 1.49 2dnqA18 LYS 71 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.62 2dnqA18 LYS 71 HD3 -0.06 0.04 -0.00 -0.04 1.68 1.61 2dnqA18 LYS 71 HE2 -0.05 -0.03 0.02 -0.04 2.99 2.89 2dnqA18 LYS 71 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.91 2dnqA18 ASN 72 H -0.04 0.28 0.04 -0.55 8.53 8.27 2dnqA18 ASN 72 HA -0.04 0.10 0.87 -0.75 4.76 4.95 2dnqA18 ASN 72 HB2 -0.04 -0.01 -0.03 -0.04 2.88 2.76 2dnqA18 ASN 72 HB3 -0.03 0.07 0.09 -0.04 2.79 2.88 2dnqA18 ASN 72 HD21 -0.02 0.03 -0.06 -0.04 7.03 6.94 2dnqA18 ASN 72 HD22 -0.02 0.13 -0.06 -0.04 7.74 7.75 2dnqA18 LYS 73 H -0.03 0.16 0.15 -0.55 8.42 8.15 2dnqA18 LYS 73 HA -0.02 0.26 0.85 -0.75 4.32 4.66 2dnqA18 LYS 73 HB2 -0.02 0.02 0.14 -0.04 1.87 1.98 2dnqA18 LYS 73 HB3 -0.02 0.04 -0.10 -0.04 1.79 1.67 2dnqA18 LYS 73 HG2 -0.02 -0.01 -0.16 -0.04 1.46 1.24 2dnqA18 LYS 73 HG3 -0.02 0.02 -0.03 -0.04 1.46 1.39 2dnqA18 LYS 73 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.56 2dnqA18 LYS 73 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 2dnqA18 LYS 73 HE2 -0.02 0.00 -0.08 -0.04 2.99 2.85 2dnqA18 LYS 73 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.93 2dnqA18 SER 74 H -0.02 0.01 -0.05 -0.55 8.46 7.86 2dnqA18 SER 74 HA -0.01 0.17 0.67 -0.75 4.49 4.56 2dnqA18 SER 74 HB2 -0.02 -0.04 0.18 -0.04 3.95 4.03 2dnqA18 SER 74 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 2dnqA18 LYS 75 H -0.01 0.41 -0.01 -0.55 8.42 8.25 2dnqA18 LYS 75 HA -0.01 0.15 0.92 -0.75 4.32 4.62 2dnqA18 LYS 75 HB2 -0.01 -0.00 -0.16 -0.04 1.87 1.65 2dnqA18 LYS 75 HB3 -0.01 0.01 0.06 -0.04 1.79 1.81 2dnqA18 LYS 75 HG2 -0.01 0.02 -0.30 -0.04 1.46 1.12 2dnqA18 LYS 75 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.40 2dnqA18 LYS 75 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.58 2dnqA18 LYS 75 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 2dnqA18 LYS 75 HE2 -0.01 0.03 -0.09 -0.04 2.99 2.88 2dnqA18 LYS 75 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.90 2dnqA18 ALA 76 H -0.01 0.18 0.09 -0.55 8.40 8.11 2dnqA18 ALA 76 HA -0.01 0.08 0.68 -0.75 4.34 4.35 2dnqA18 ALA 76 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.38 2dnqA18 SER 77 H -0.00 -0.01 0.16 -0.55 8.46 8.06 2dnqA18 SER 77 HA -0.00 0.25 0.86 -0.75 4.49 4.84 2dnqA18 SER 77 HB2 -0.00 0.10 0.01 -0.04 3.95 4.01 2dnqA18 SER 77 HB3 -0.00 0.08 -0.11 -0.04 3.93 3.85 2dnqA18 SER 78 H -0.00 0.01 0.17 -0.55 8.46 8.10 2dnqA18 SER 78 HA -0.00 0.01 0.33 -0.75 4.49 4.07 2dnqA18 SER 78 HB2 -0.00 -0.08 -0.02 -0.04 3.95 3.81 2dnqA18 SER 78 HB3 -0.00 0.14 0.01 -0.04 3.93 4.03 2dnqA18 GLY 79 H -0.00 0.05 -0.35 -0.55 8.43 7.58 2dnqA18 GLY 79 HA2 -0.00 0.07 0.50 -0.51 4.01 4.07 2dnqA18 GLY 79 HA3 -0.00 0.12 0.25 -0.51 4.01 3.87 2dnqA18 PRO 80 HA -0.00 0.07 0.48 -0.51 4.44 4.48 2dnqA18 PRO 80 HB2 -0.00 0.02 -0.08 -0.04 2.28 2.18 2dnqA18 PRO 80 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 2dnqA18 PRO 80 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 2dnqA18 PRO 80 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 2dnqA18 PRO 80 HD2 -0.00 0.13 0.22 -0.04 3.68 3.99 2dnqA18 PRO 80 HD3 -0.00 0.13 0.14 -0.04 3.65 3.88 2dnqA18 SER 81 H -0.00 0.18 0.06 -0.55 8.46 8.15 2dnqA18 SER 81 HA -0.00 0.17 0.92 -0.75 4.49 4.82 2dnqA18 SER 81 HB2 -0.00 0.06 -0.03 -0.04 3.95 3.94 2dnqA18 SER 81 HB3 -0.00 0.03 0.14 -0.04 3.93 4.05 2dnqA18 SER 82 H -0.00 0.23 -0.01 -0.55 8.46 8.12 2dnqA18 SER 82 HA -0.00 0.05 0.30 -0.75 4.49 4.08 2dnqA18 SER 82 HB2 -0.00 0.03 0.09 -0.04 3.95 4.03 2dnqA18 SER 82 HB3 -0.00 -0.08 0.10 -0.04 3.93 3.91 2dnqA18 GLY 83 H -0.00 -0.01 -0.35 -0.55 8.43 7.52 2dnqA18 GLY 83 HA2 -0.00 0.02 0.11 -0.51 4.01 3.63 2dnqA18 GLY 83 HA3 -0.00 0.24 0.48 -0.51 4.01 4.22