============================================================================= 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 -2.731 3.925 9.617 -99.200 -91.000 PHE 29 1.000 -3.236 7.193 -1.751 -99.200 -91.000 TYR 32 0.840 -8.702 7.198 -7.443 -99.200 -91.000 TYR 44 0.840 3.873 3.566 9.572 -99.200 -91.000 PHE 46 1.000 2.548 7.587 8.267 -99.200 -91.000 HIS 48 0.900 3.092 13.239 3.679 -99.200 -91.000 HIS 63 0.900 -11.290 2.740 4.723 -99.200 -91.000 HIS 64 0.900 -12.653 -0.381 4.648 -99.200 -91.000 TYR 65 0.840 -7.566 -1.712 -4.889 -99.200 -91.000 HIS 68 0.900 -0.326 -6.376 -4.519 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnqA20 GLY -6 HA2 -0.00 -0.09 0.22 -0.51 4.01 3.63 2dnqA20 GLY -6 HA3 -0.00 0.01 0.19 -0.51 4.01 3.70 2dnqA20 SER -5 H -0.00 0.12 0.03 -0.55 8.46 8.07 2dnqA20 SER -5 HA -0.00 0.18 0.65 -0.75 4.49 4.56 2dnqA20 SER -5 HB2 -0.00 0.02 0.09 -0.04 3.95 4.02 2dnqA20 SER -5 HB3 -0.00 -0.02 0.17 -0.04 3.93 4.04 2dnqA20 SER -4 H -0.00 0.42 -0.70 -0.55 8.46 7.63 2dnqA20 SER -4 HA -0.00 0.09 0.64 -0.75 4.49 4.46 2dnqA20 SER -4 HB2 -0.00 0.01 0.02 -0.04 3.95 3.94 2dnqA20 SER -4 HB3 -0.00 0.03 -0.24 -0.04 3.93 3.68 2dnqA20 GLY -3 H -0.00 0.10 0.09 -0.55 8.43 8.08 2dnqA20 GLY -3 HA2 -0.00 0.05 0.58 -0.51 4.01 4.13 2dnqA20 GLY -3 HA3 -0.00 0.07 0.31 -0.51 4.01 3.88 2dnqA20 SER -2 H -0.00 0.13 0.21 -0.55 8.46 8.25 2dnqA20 SER -2 HA 0.00 0.08 0.40 -0.75 4.49 4.21 2dnqA20 SER -2 HB2 -0.00 -0.07 0.20 -0.04 3.95 4.04 2dnqA20 SER -2 HB3 0.00 0.01 0.02 -0.04 3.93 3.91 2dnqA20 SER -1 H 0.00 0.03 0.03 -0.55 8.46 7.98 2dnqA20 SER -1 HA 0.00 0.21 0.86 -0.75 4.49 4.81 2dnqA20 SER -1 HB2 0.00 -0.04 0.08 -0.04 3.95 3.95 2dnqA20 SER -1 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 2dnqA20 GLY 0 H 0.00 0.27 0.19 -0.55 8.43 8.34 2dnqA20 GLY 0 HA2 0.00 -0.00 0.40 -0.51 4.01 3.90 2dnqA20 GLY 0 HA3 0.00 0.07 0.34 -0.51 4.01 3.91 2dnqA20 MET 1 H 0.00 0.14 0.20 -0.55 8.47 8.28 2dnqA20 MET 1 HA 0.01 0.61 0.91 -0.75 4.52 5.28 2dnqA20 MET 1 HB2 0.06 0.02 0.02 -0.04 2.15 2.20 2dnqA20 MET 1 HB3 0.03 0.02 -0.13 -0.04 2.03 1.91 2dnqA20 MET 1 HG2 0.05 -0.04 -0.23 -0.04 2.63 2.37 2dnqA20 MET 1 HG3 0.12 -0.02 -0.12 -0.04 2.56 2.50 2dnqA20 MET 1 HE3 0.02 0.01 -0.08 -0.04 2.10 2.00 2dnqA20 VAL 2 H -0.02 0.55 0.07 -0.55 8.24 8.30 2dnqA20 VAL 2 HA -0.08 0.09 0.83 -0.75 4.13 4.22 2dnqA20 VAL 2 HB -0.04 -0.04 -0.05 -0.04 2.12 1.95 2dnqA20 VAL 2 HG13 -0.06 0.04 -0.07 -0.04 0.97 0.84 2dnqA20 VAL 2 HG23 -0.02 0.06 -0.32 -0.04 0.95 0.62 2dnqA20 LYS 3 H -0.20 0.11 0.06 -0.55 8.42 7.83 2dnqA20 LYS 3 HA -0.55 0.16 0.51 -0.75 4.32 3.69 2dnqA20 LYS 3 HB2 -0.72 -0.00 -0.03 -0.04 1.87 1.07 2dnqA20 LYS 3 HB3 -0.32 -0.02 -0.05 -0.04 1.79 1.36 2dnqA20 LYS 3 HG2 -0.27 0.01 -0.15 -0.04 1.46 1.01 2dnqA20 LYS 3 HG3 -0.76 -0.03 -0.14 -0.04 1.46 0.50 2dnqA20 LYS 3 HD2 -0.43 -0.01 -0.14 -0.04 1.69 1.07 2dnqA20 LYS 3 HD3 -1.07 0.01 -0.14 -0.04 1.68 0.44 2dnqA20 LYS 3 HE2 -0.59 -0.01 -0.10 -0.04 2.99 2.25 2dnqA20 LYS 3 HE3 -0.28 -0.01 -0.10 -0.04 2.99 2.56 2dnqA20 LEU 4 H -0.15 0.11 0.26 -0.55 8.37 8.04 2dnqA20 LEU 4 HA 0.01 0.03 1.07 -0.75 4.35 4.71 2dnqA20 LEU 4 HB2 -0.16 -0.06 0.19 -0.04 1.64 1.57 2dnqA20 LEU 4 HB3 0.05 0.03 0.00 -0.04 1.64 1.68 2dnqA20 LEU 4 HG -0.13 0.10 -0.40 -0.04 1.64 1.17 2dnqA20 LEU 4 HD13 -0.15 -0.02 -0.04 -0.04 0.93 0.67 2dnqA20 LEU 4 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 2dnqA20 PHE 5 H 0.22 0.41 0.38 -0.55 8.34 8.79 2dnqA20 PHE 5 HA 0.33 0.14 0.79 -0.75 4.62 5.12 2dnqA20 PHE 5 HB2 0.19 -0.03 0.09 -0.04 3.15 3.36 2dnqA20 PHE 5 HB3 0.05 0.06 0.23 -0.04 3.06 3.37 2dnqA20 PHE 5 HD2 0.03 -0.03 -0.06 -0.04 7.28 7.17 2dnqA20 PHE 5 HE2 -0.04 0.02 -0.08 -0.04 7.38 7.25 2dnqA20 PHE 5 HZ 0.03 -0.00 -0.03 -0.04 7.32 7.27 2dnqA20 ILE 6 H -0.39 0.40 0.35 -0.55 8.25 8.07 2dnqA20 ILE 6 HA -0.32 0.40 1.16 -0.75 4.18 4.68 2dnqA20 ILE 6 HB -0.09 -0.11 0.24 -0.04 1.89 1.88 2dnqA20 ILE 6 HG12 0.10 0.03 -0.24 -0.04 1.49 1.34 2dnqA20 ILE 6 HG13 0.05 0.09 -0.33 -0.04 1.21 0.99 2dnqA20 ILE 6 HG23 -0.03 -0.00 -0.20 -0.04 0.93 0.65 2dnqA20 ILE 6 HD13 0.29 -0.02 -0.18 -0.04 0.88 0.93 2dnqA20 GLY 7 H -0.50 0.61 0.29 -0.55 8.43 8.28 2dnqA20 GLY 7 HA2 -0.19 0.25 1.02 -0.51 4.01 4.58 2dnqA20 GLY 7 HA3 -0.09 0.01 0.39 -0.51 4.01 3.80 2dnqA20 ASN 8 H 0.04 0.23 0.26 -0.55 8.53 8.51 2dnqA20 ASN 8 HA 0.03 0.03 0.36 -0.75 4.76 4.43 2dnqA20 ASN 8 HB2 0.06 -0.06 -0.18 -0.04 2.88 2.66 2dnqA20 ASN 8 HB3 0.04 0.07 0.27 -0.04 2.79 3.12 2dnqA20 ASN 8 HD21 0.03 -0.04 -0.09 -0.04 7.03 6.90 2dnqA20 ASN 8 HD22 0.03 -0.06 -0.04 -0.04 7.74 7.62 2dnqA20 LEU 9 H -0.00 0.25 -0.01 -0.55 8.37 8.05 2dnqA20 LEU 9 HA 0.01 0.14 0.57 -0.75 4.35 4.32 2dnqA20 LEU 9 HB2 -0.03 -0.06 -0.18 -0.04 1.64 1.33 2dnqA20 LEU 9 HB3 -0.01 0.05 -0.15 -0.04 1.64 1.49 2dnqA20 LEU 9 HG -0.06 0.09 -0.36 -0.04 1.64 1.27 2dnqA20 LEU 9 HD13 -0.06 -0.04 -0.28 -0.04 0.93 0.50 2dnqA20 LEU 9 HD23 -0.01 -0.00 -0.18 -0.04 0.89 0.66 2dnqA20 PRO 10 HA 0.04 0.14 0.43 -0.51 4.44 4.54 2dnqA20 PRO 10 HB2 0.11 -0.23 0.12 -0.04 2.28 2.24 2dnqA20 PRO 10 HB3 0.08 0.18 0.10 -0.04 2.02 2.34 2dnqA20 PRO 10 HG2 0.17 -0.22 -0.01 -0.04 2.03 1.93 2dnqA20 PRO 10 HG3 0.10 0.30 0.07 -0.04 2.03 2.47 2dnqA20 PRO 10 HD2 0.04 0.03 0.11 -0.04 3.68 3.81 2dnqA20 PRO 10 HD3 0.03 0.27 0.19 -0.04 3.65 4.10 2dnqA20 ARG 11 H 0.03 0.15 0.16 -0.55 8.46 8.25 2dnqA20 ARG 11 HA 0.01 0.18 0.58 -0.75 4.34 4.35 2dnqA20 ARG 11 HB2 0.00 -0.03 0.13 -0.04 1.90 1.96 2dnqA20 ARG 11 HB3 -0.00 0.04 0.01 -0.04 1.80 1.81 2dnqA20 ARG 11 HG2 -0.00 0.02 0.02 -0.04 1.67 1.67 2dnqA20 ARG 11 HG3 0.01 -0.00 -0.01 -0.04 1.67 1.62 2dnqA20 ARG 11 HD2 0.00 0.00 0.03 -0.04 3.22 3.21 2dnqA20 ARG 11 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 2dnqA20 GLU 12 H 0.03 0.00 0.00 -0.55 8.60 8.09 2dnqA20 GLU 12 HA -0.04 0.13 0.46 -0.75 4.29 4.08 2dnqA20 GLU 12 HB2 -0.16 -0.01 0.02 -0.04 2.09 1.90 2dnqA20 GLU 12 HB3 -0.24 0.01 -0.00 -0.04 1.99 1.71 2dnqA20 GLU 12 HG2 -0.09 0.03 0.01 -0.04 2.34 2.25 2dnqA20 GLU 12 HG3 -0.04 -0.08 0.03 -0.04 2.34 2.21 2dnqA20 ALA 13 H 0.12 -0.06 -0.44 -0.55 8.40 7.47 2dnqA20 ALA 13 HA 0.20 -0.06 0.20 -0.75 4.34 3.93 2dnqA20 ALA 13 HB3 0.06 0.07 -0.15 -0.04 1.41 1.35 2dnqA20 THR 14 H 0.08 0.08 0.09 -0.55 8.28 7.99 2dnqA20 THR 14 HA 0.02 0.28 0.89 -0.75 4.39 4.83 2dnqA20 THR 14 HB 0.02 -0.05 0.08 -0.04 4.32 4.32 2dnqA20 THR 14 HG23 0.01 0.11 -0.08 -0.04 1.22 1.22 2dnqA20 GLU 15 H 0.01 0.28 0.08 -0.55 8.60 8.42 2dnqA20 GLU 15 HA 0.03 0.08 0.19 -0.75 4.29 3.83 2dnqA20 GLU 15 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 2dnqA20 GLU 15 HB3 0.01 0.00 -0.02 -0.04 1.99 1.95 2dnqA20 GLU 15 HG2 0.02 -0.06 -0.05 -0.04 2.34 2.22 2dnqA20 GLU 15 HG3 0.01 -0.08 -0.09 -0.04 2.34 2.14 2dnqA20 GLN 16 H 0.02 0.01 -0.60 -0.55 8.47 7.36 2dnqA20 GLN 16 HA 0.03 0.12 0.51 -0.75 4.36 4.27 2dnqA20 GLN 16 HB2 0.02 -0.06 0.09 -0.04 2.15 2.16 2dnqA20 GLN 16 HB3 0.02 0.05 -0.02 -0.04 2.02 2.02 2dnqA20 GLN 16 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.32 2dnqA20 GLN 16 HG3 0.01 0.06 -0.00 -0.04 2.39 2.42 2dnqA20 GLN 16 HE21 0.01 -0.08 -0.17 -0.04 6.97 6.70 2dnqA20 GLN 16 HE22 0.01 0.07 -0.07 -0.04 7.69 7.65 2dnqA20 GLU 17 H 0.04 0.06 0.02 -0.55 8.60 8.17 2dnqA20 GLU 17 HA 0.03 0.03 0.31 -0.75 4.29 3.91 2dnqA20 GLU 17 HB2 0.08 -0.10 0.19 -0.04 2.09 2.21 2dnqA20 GLU 17 HB3 0.07 0.06 -0.05 -0.04 1.99 2.02 2dnqA20 GLU 17 HG2 0.06 -0.03 0.07 -0.04 2.34 2.39 2dnqA20 GLU 17 HG3 0.12 0.04 0.01 -0.04 2.34 2.48 2dnqA20 ILE 18 H 0.05 0.39 -0.65 -0.55 8.25 7.49 2dnqA20 ILE 18 HA 0.02 0.07 0.40 -0.75 4.18 3.91 2dnqA20 ILE 18 HB 0.10 0.11 -0.09 -0.04 1.89 1.96 2dnqA20 ILE 18 HG12 0.05 -0.03 -0.22 -0.04 1.49 1.24 2dnqA20 ILE 18 HG13 0.05 0.02 -0.21 -0.04 1.21 1.02 2dnqA20 ILE 18 HG23 0.27 -0.00 -0.20 -0.04 0.93 0.95 2dnqA20 ILE 18 HD13 0.01 0.00 -0.15 -0.04 0.88 0.70 2dnqA20 ARG 19 H 0.08 0.35 -0.03 -0.55 8.46 8.32 2dnqA20 ARG 19 HA 0.20 0.01 0.36 -0.75 4.34 4.14 2dnqA20 ARG 19 HB2 0.06 0.07 0.14 -0.04 1.90 2.12 2dnqA20 ARG 19 HB3 0.05 -0.01 0.28 -0.04 1.80 2.08 2dnqA20 ARG 19 HG2 0.06 -0.05 -0.31 -0.04 1.67 1.33 2dnqA20 ARG 19 HG3 0.05 -0.01 -0.06 -0.04 1.67 1.61 2dnqA20 ARG 19 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.15 2dnqA20 ARG 19 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.14 2dnqA20 SER 20 H 0.04 0.53 -0.08 -0.55 8.46 8.40 2dnqA20 SER 20 HA -0.00 -0.01 0.34 -0.75 4.49 4.07 2dnqA20 SER 20 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.89 2dnqA20 SER 20 HB3 -0.02 0.11 0.01 -0.04 3.93 3.99 2dnqA20 LEU 21 H -0.05 0.36 -0.38 -0.55 8.37 7.76 2dnqA20 LEU 21 HA -0.20 -0.02 0.30 -0.75 4.35 3.68 2dnqA20 LEU 21 HB2 -0.23 0.29 0.12 -0.04 1.64 1.78 2dnqA20 LEU 21 HB3 -0.42 -0.04 -0.03 -0.04 1.64 1.10 2dnqA20 LEU 21 HG -0.17 0.19 0.11 -0.04 1.64 1.73 2dnqA20 LEU 21 HD13 -0.30 -0.03 -0.08 -0.04 0.93 0.48 2dnqA20 LEU 21 HD23 -0.43 -0.02 0.00 -0.04 0.89 0.40 2dnqA20 PHE 22 H 0.11 0.45 -0.48 -0.55 8.34 7.87 2dnqA20 PHE 22 HA 0.14 0.06 0.57 -0.75 4.62 4.64 2dnqA20 PHE 22 HB2 0.02 0.13 0.09 -0.04 3.15 3.35 2dnqA20 PHE 22 HB3 0.05 -0.04 -0.12 -0.04 3.06 2.90 2dnqA20 PHE 22 HD2 0.04 0.13 -0.07 -0.04 7.28 7.35 2dnqA20 PHE 22 HE2 0.01 -0.05 -0.12 -0.04 7.38 7.18 2dnqA20 PHE 22 HZ 0.00 -0.02 -0.15 -0.04 7.32 7.12 2dnqA20 GLU 23 H 0.07 0.40 0.03 -0.55 8.60 8.56 2dnqA20 GLU 23 HA 0.04 0.14 0.35 -0.75 4.29 4.06 2dnqA20 GLU 23 HB2 -0.04 0.16 0.24 -0.04 2.09 2.42 2dnqA20 GLU 23 HB3 -0.03 -0.06 -0.03 -0.04 1.99 1.83 2dnqA20 GLU 23 HG2 0.03 -0.12 0.05 -0.04 2.34 2.26 2dnqA20 GLU 23 HG3 0.04 0.05 -0.24 -0.04 2.34 2.14 2dnqA20 GLN 24 H -0.23 0.47 -0.22 -0.55 8.47 7.95 2dnqA20 GLN 24 HA -0.21 -0.01 0.34 -0.75 4.36 3.72 2dnqA20 GLN 24 HB2 -0.50 -0.04 0.08 -0.04 2.15 1.65 2dnqA20 GLN 24 HB3 -0.33 -0.05 0.05 -0.04 2.02 1.64 2dnqA20 GLN 24 HG2 -0.74 0.22 -0.08 -0.04 2.40 1.76 2dnqA20 GLN 24 HG3 -3.07 0.02 -0.27 -0.04 2.39 -0.97 2dnqA20 GLN 24 HE21 -0.26 0.15 0.12 -0.04 6.97 6.93 2dnqA20 GLN 24 HE22 -0.12 -0.08 0.00 -0.04 7.69 7.44 2dnqA20 TYR 25 H -0.13 0.44 -0.98 -0.55 8.29 7.07 2dnqA20 TYR 25 HA 0.02 0.10 0.82 -0.75 4.56 4.75 2dnqA20 TYR 25 HB2 0.04 0.01 0.09 -0.04 3.06 3.16 2dnqA20 TYR 25 HB3 0.02 -0.09 0.06 -0.04 2.98 2.93 2dnqA20 TYR 25 HD2 -0.08 0.02 -0.01 -0.04 7.15 7.04 2dnqA20 TYR 25 HE2 -0.11 -0.04 0.00 -0.04 6.85 6.66 2dnqA20 GLY 26 H 0.04 0.47 -0.14 -0.55 8.43 8.25 2dnqA20 GLY 26 HA2 0.06 -0.12 0.38 -0.51 4.01 3.81 2dnqA20 GLY 26 HA3 0.10 0.09 0.85 -0.51 4.01 4.54 2dnqA20 LYS 27 H 0.03 0.05 0.17 -0.55 8.42 8.12 2dnqA20 LYS 27 HA 0.03 0.06 0.50 -0.75 4.32 4.16 2dnqA20 LYS 27 HB2 0.02 -0.01 0.16 -0.04 1.87 2.00 2dnqA20 LYS 27 HB3 0.02 -0.04 0.10 -0.04 1.79 1.82 2dnqA20 LYS 27 HG2 0.01 0.15 -0.09 -0.04 1.46 1.49 2dnqA20 LYS 27 HG3 0.01 -0.01 0.04 -0.04 1.46 1.47 2dnqA20 LYS 27 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2dnqA20 LYS 27 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 2dnqA20 LYS 27 HE2 0.01 0.05 -0.05 -0.04 2.99 2.95 2dnqA20 LYS 27 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 2dnqA20 VAL 28 H 0.04 0.12 0.15 -0.55 8.24 7.99 2dnqA20 VAL 28 HA 0.00 0.09 0.56 -0.75 4.13 4.03 2dnqA20 VAL 28 HB 0.04 -0.05 0.04 -0.04 2.12 2.11 2dnqA20 VAL 28 HG13 -0.01 -0.03 -0.24 -0.04 0.97 0.65 2dnqA20 VAL 28 HG23 0.09 0.08 -0.09 -0.04 0.95 0.98 2dnqA20 LEU 29 H 0.01 0.67 0.29 -0.55 8.37 8.79 2dnqA20 LEU 29 HA -0.00 0.12 0.72 -0.75 4.35 4.43 2dnqA20 LEU 29 HB2 0.02 -0.03 0.16 -0.04 1.64 1.75 2dnqA20 LEU 29 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 2dnqA20 LEU 29 HG 0.02 0.12 -0.13 -0.04 1.64 1.61 2dnqA20 LEU 29 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 2dnqA20 LEU 29 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 2dnqA20 GLU 30 H 0.01 0.18 0.25 -0.55 8.60 8.50 2dnqA20 GLU 30 HA -0.05 0.23 0.89 -0.75 4.29 4.60 2dnqA20 GLU 30 HB2 -0.25 0.06 -0.11 -0.04 2.09 1.76 2dnqA20 GLU 30 HB3 -0.57 -0.08 0.02 -0.04 1.99 1.33 2dnqA20 GLU 30 HG2 -0.31 -0.01 -0.09 -0.04 2.34 1.89 2dnqA20 GLU 30 HG3 -0.07 0.00 -0.17 -0.04 2.34 2.06 2dnqA20 CYS 31 H -0.00 0.21 0.08 -0.55 8.50 8.24 2dnqA20 CYS 31 HA 0.08 0.42 0.87 -0.75 4.58 5.19 2dnqA20 CYS 31 HB2 0.05 0.04 0.02 -0.04 2.97 3.03 2dnqA20 CYS 31 HB3 0.03 0.04 -0.11 -0.04 2.97 2.90 2dnqA20 ASP 32 H 0.12 0.48 0.32 -0.55 8.40 8.77 2dnqA20 ASP 32 HA 0.02 0.20 0.96 -0.75 4.63 5.05 2dnqA20 ASP 32 HB2 0.17 -0.02 0.06 -0.04 2.71 2.87 2dnqA20 ASP 32 HB3 0.05 0.02 0.01 -0.04 2.70 2.73 2dnqA20 ILE 33 H -0.06 0.20 0.11 -0.55 8.25 7.95 2dnqA20 ILE 33 HA -0.19 0.28 0.97 -0.75 4.18 4.47 2dnqA20 ILE 33 HB -0.06 -0.04 0.08 -0.04 1.89 1.83 2dnqA20 ILE 33 HG12 -0.04 0.09 -0.19 -0.04 1.49 1.31 2dnqA20 ILE 33 HG13 -0.02 -0.12 -0.66 -0.04 1.21 0.38 2dnqA20 ILE 33 HG23 -0.10 0.02 -0.25 -0.04 0.93 0.56 2dnqA20 ILE 33 HD13 -0.00 -0.01 -0.33 -0.04 0.88 0.49 2dnqA20 ILE 34 H -0.70 0.84 0.32 -0.55 8.25 8.16 2dnqA20 ILE 34 HA -0.26 0.10 0.82 -0.75 4.18 4.08 2dnqA20 ILE 34 HB -0.48 0.03 -0.02 -0.04 1.89 1.37 2dnqA20 ILE 34 HG12 -0.11 0.11 -0.13 -0.04 1.49 1.32 2dnqA20 ILE 34 HG13 -0.19 -0.25 -0.70 -0.04 1.21 0.03 2dnqA20 ILE 34 HG23 -0.10 -0.04 0.06 -0.04 0.93 0.81 2dnqA20 ILE 34 HD13 0.01 0.01 -0.07 -0.04 0.88 0.79 2dnqA20 LYS 35 H -0.18 0.16 0.16 -0.55 8.42 8.00 2dnqA20 LYS 35 HA -0.04 0.04 0.36 -0.75 4.32 3.94 2dnqA20 LYS 35 HB2 -0.00 0.16 -0.21 -0.04 1.87 1.78 2dnqA20 LYS 35 HB3 0.22 0.03 0.22 -0.04 1.79 2.22 2dnqA20 LYS 35 HG2 0.06 0.02 0.05 -0.04 1.46 1.56 2dnqA20 LYS 35 HG3 0.01 -0.06 -0.02 -0.04 1.46 1.35 2dnqA20 LYS 35 HD2 0.32 0.00 -0.07 -0.04 1.69 1.91 2dnqA20 LYS 35 HD3 0.20 0.02 -0.00 -0.04 1.68 1.86 2dnqA20 LYS 35 HE2 0.08 -0.01 -0.01 -0.04 2.99 3.00 2dnqA20 LYS 35 HE3 0.12 0.01 -0.02 -0.04 2.99 3.06 2dnqA20 ASN 36 H -0.10 0.08 -0.07 -0.55 8.53 7.89 2dnqA20 ASN 36 HA -0.04 0.07 0.23 -0.75 4.76 4.26 2dnqA20 ASN 36 HB2 0.06 0.09 0.09 -0.04 2.88 3.08 2dnqA20 ASN 36 HB3 0.02 0.04 0.18 -0.04 2.79 2.98 2dnqA20 ASN 36 HD21 0.06 0.20 -0.50 -0.04 7.03 6.75 2dnqA20 ASN 36 HD22 0.03 0.01 -0.12 -0.04 7.74 7.62 2dnqA20 TYR 37 H -0.30 0.10 -0.98 -0.55 8.29 6.56 2dnqA20 TYR 37 HA -0.20 0.33 0.96 -0.75 4.56 4.90 2dnqA20 TYR 37 HB2 -0.14 -0.08 0.04 -0.04 3.06 2.83 2dnqA20 TYR 37 HB3 0.02 0.10 -0.10 -0.04 2.98 2.95 2dnqA20 TYR 37 HD2 -0.40 0.04 -0.34 -0.04 7.15 6.41 2dnqA20 TYR 37 HE2 -0.62 -0.10 -0.13 -0.04 6.85 5.97 2dnqA20 GLY 38 H -0.13 0.62 0.38 -0.55 8.43 8.75 2dnqA20 GLY 38 HA2 -0.17 0.12 1.09 -0.51 4.01 4.54 2dnqA20 GLY 38 HA3 -0.06 0.02 0.39 -0.51 4.01 3.84 2dnqA20 PHE 39 H 0.08 0.32 0.28 -0.55 8.34 8.46 2dnqA20 PHE 39 HA 0.07 0.45 1.12 -0.75 4.62 5.50 2dnqA20 PHE 39 HB2 0.20 -0.07 0.09 -0.04 3.15 3.33 2dnqA20 PHE 39 HB3 0.15 -0.03 -0.06 -0.04 3.06 3.07 2dnqA20 PHE 39 HD2 0.19 0.07 -0.08 -0.04 7.28 7.41 2dnqA20 PHE 39 HE2 0.17 -0.00 -0.08 -0.04 7.38 7.43 2dnqA20 PHE 39 HZ -0.36 0.03 -0.08 -0.04 7.32 6.87 2dnqA20 VAL 40 H 0.08 0.51 0.36 -0.55 8.24 8.63 2dnqA20 VAL 40 HA 0.01 0.32 1.10 -0.75 4.13 4.81 2dnqA20 VAL 40 HB -0.61 -0.01 0.13 -0.04 2.12 1.58 2dnqA20 VAL 40 HG13 -1.23 -0.00 -0.21 -0.04 0.97 -0.52 2dnqA20 VAL 40 HG23 -0.07 0.04 -0.24 -0.04 0.95 0.64 2dnqA20 HIS 41 H 0.16 0.61 0.22 -0.55 8.41 8.86 2dnqA20 HIS 41 HA -0.08 0.35 0.77 -0.75 4.63 4.91 2dnqA20 HIS 41 HB2 -0.04 -0.23 0.26 -0.04 3.26 3.22 2dnqA20 HIS 41 HB3 -0.04 0.06 -0.03 -0.04 3.20 3.15 2dnqA20 HIS 41 HD2 0.02 0.06 -0.40 -0.04 6.97 6.60 2dnqA20 HIS 41 HE1 -0.07 0.03 -0.10 -0.04 7.75 7.56 2dnqA20 ILE 42 H -0.10 0.61 0.19 -0.55 8.25 8.40 2dnqA20 ILE 42 HA -0.02 0.12 0.44 -0.75 4.18 3.96 2dnqA20 ILE 42 HB -0.07 0.03 -0.01 -0.04 1.89 1.80 2dnqA20 ILE 42 HG12 0.04 -0.17 0.01 -0.04 1.49 1.33 2dnqA20 ILE 42 HG13 0.05 0.09 -0.21 -0.04 1.21 1.10 2dnqA20 ILE 42 HG23 -0.01 0.00 -0.22 -0.04 0.93 0.67 2dnqA20 ILE 42 HD13 0.15 0.07 -0.21 -0.04 0.88 0.84 2dnqA20 GLU 43 H 0.02 0.23 0.13 -0.55 8.60 8.44 2dnqA20 GLU 43 HA 0.01 0.11 0.54 -0.75 4.29 4.20 2dnqA20 GLU 43 HB2 0.02 0.08 0.18 -0.04 2.09 2.33 2dnqA20 GLU 43 HB3 0.02 -0.15 0.29 -0.04 1.99 2.12 2dnqA20 GLU 43 HG2 0.02 -0.09 -0.01 -0.04 2.34 2.21 2dnqA20 GLU 43 HG3 0.01 0.09 -0.04 -0.04 2.34 2.36 2dnqA20 ASP 44 H 0.02 0.07 0.12 -0.55 8.40 8.06 2dnqA20 ASP 44 HA 0.01 0.28 0.80 -0.75 4.63 4.97 2dnqA20 ASP 44 HB2 0.02 -0.05 0.09 -0.04 2.71 2.73 2dnqA20 ASP 44 HB3 0.01 -0.05 0.05 -0.04 2.70 2.67 2dnqA20 LYS 45 H 0.00 0.24 0.07 -0.55 8.42 8.17 2dnqA20 LYS 45 HA -0.00 0.11 0.31 -0.75 4.32 3.99 2dnqA20 LYS 45 HB2 -0.01 0.09 0.08 -0.04 1.87 1.99 2dnqA20 LYS 45 HB3 -0.00 -0.06 0.13 -0.04 1.79 1.82 2dnqA20 LYS 45 HG2 -0.01 0.05 -0.02 -0.04 1.46 1.45 2dnqA20 LYS 45 HG3 -0.00 -0.03 -0.25 -0.04 1.46 1.14 2dnqA20 LYS 45 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 2dnqA20 LYS 45 HD3 -0.02 0.05 0.01 -0.04 1.68 1.69 2dnqA20 LYS 45 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.84 2dnqA20 LYS 45 HE3 -0.02 0.07 0.01 -0.04 2.99 3.01 2dnqA20 THR 46 H 0.01 0.12 -0.08 -0.55 8.28 7.78 2dnqA20 THR 46 HA 0.01 0.07 0.33 -0.75 4.39 4.05 2dnqA20 THR 46 HB 0.02 -0.02 -0.00 -0.04 4.32 4.28 2dnqA20 THR 46 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 2dnqA20 ALA 47 H 0.03 0.04 -0.53 -0.55 8.40 7.39 2dnqA20 ALA 47 HA 0.07 0.03 0.39 -0.75 4.34 4.07 2dnqA20 ALA 47 HB3 0.07 0.05 0.16 -0.04 1.41 1.65 2dnqA20 ALA 48 H 0.04 0.40 -0.16 -0.55 8.40 8.13 2dnqA20 ALA 48 HA 0.12 0.01 0.39 -0.75 4.34 4.12 2dnqA20 ALA 48 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 2dnqA20 GLU 49 H 0.02 0.33 -0.13 -0.55 8.60 8.28 2dnqA20 GLU 49 HA -0.01 -0.05 0.35 -0.75 4.29 3.83 2dnqA20 GLU 49 HB2 -0.00 0.21 0.16 -0.04 2.09 2.42 2dnqA20 GLU 49 HB3 -0.01 -0.01 -0.00 -0.04 1.99 1.93 2dnqA20 GLU 49 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 2dnqA20 GLU 49 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 2dnqA20 ASP 50 H 0.00 0.35 -0.24 -0.55 8.40 7.97 2dnqA20 ASP 50 HA -0.09 -0.03 0.37 -0.75 4.63 4.12 2dnqA20 ASP 50 HB2 0.06 0.31 0.25 -0.04 2.71 3.30 2dnqA20 ASP 50 HB3 0.02 -0.01 0.05 -0.04 2.70 2.71 2dnqA20 ALA 51 H -0.02 0.41 -0.25 -0.55 8.40 7.99 2dnqA20 ALA 51 HA -0.77 0.07 0.64 -0.75 4.34 3.53 2dnqA20 ALA 51 HB3 0.13 0.02 0.11 -0.04 1.41 1.63 2dnqA20 ILE 52 H 0.03 0.62 0.16 -0.55 8.25 8.52 2dnqA20 ILE 52 HA 0.00 -0.10 0.26 -0.75 4.18 3.59 2dnqA20 ILE 52 HB -0.02 -0.00 0.06 -0.04 1.89 1.89 2dnqA20 ILE 52 HG12 0.07 -0.07 -0.08 -0.04 1.49 1.36 2dnqA20 ILE 52 HG13 0.09 0.21 0.01 -0.04 1.21 1.47 2dnqA20 ILE 52 HG23 -0.10 -0.03 -0.14 -0.04 0.93 0.62 2dnqA20 ILE 52 HD13 -0.00 -0.04 -0.11 -0.04 0.88 0.69 2dnqA20 ARG 53 H -0.06 0.39 -0.19 -0.55 8.46 8.06 2dnqA20 ARG 53 HA 0.01 -0.06 0.32 -0.75 4.34 3.85 2dnqA20 ARG 53 HB2 -0.05 0.15 0.11 -0.04 1.90 2.07 2dnqA20 ARG 53 HB3 -0.09 0.03 0.02 -0.04 1.80 1.72 2dnqA20 ARG 53 HG2 -0.02 0.00 -0.06 -0.04 1.67 1.55 2dnqA20 ARG 53 HG3 0.00 -0.05 0.05 -0.04 1.67 1.63 2dnqA20 ARG 53 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.11 2dnqA20 ARG 53 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.14 2dnqA20 ASN 54 H -0.17 0.25 -0.27 -0.55 8.53 7.79 2dnqA20 ASN 54 HA -0.02 0.03 0.54 -0.75 4.76 4.56 2dnqA20 ASN 54 HB2 -0.35 0.02 0.26 -0.04 2.88 2.77 2dnqA20 ASN 54 HB3 -0.06 -0.08 0.03 -0.04 2.79 2.64 2dnqA20 ASN 54 HD21 -0.64 0.27 0.22 -0.04 7.03 6.84 2dnqA20 ASN 54 HD22 -0.19 -0.13 0.08 -0.04 7.74 7.46 2dnqA20 LEU 55 H -0.19 0.34 0.07 -0.55 8.37 8.04 2dnqA20 LEU 55 HA -0.12 -0.09 0.24 -0.75 4.35 3.63 2dnqA20 LEU 55 HB2 -0.14 -0.05 -0.19 -0.04 1.64 1.23 2dnqA20 LEU 55 HB3 -0.21 -0.10 -0.14 -0.04 1.64 1.15 2dnqA20 LEU 55 HG -0.30 0.05 -0.08 -0.04 1.64 1.26 2dnqA20 LEU 55 HD13 -1.13 -0.02 -0.22 -0.04 0.93 -0.48 2dnqA20 LEU 55 HD23 -0.32 0.01 -0.04 -0.04 0.89 0.51 2dnqA20 HIS 56 H 0.03 0.45 -0.20 -0.55 8.41 8.13 2dnqA20 HIS 56 HA -0.15 -0.32 0.39 -0.75 4.63 3.79 2dnqA20 HIS 56 HB2 -0.13 -0.07 0.07 -0.04 3.26 3.09 2dnqA20 HIS 56 HB3 -0.16 0.18 0.05 -0.04 3.20 3.23 2dnqA20 HIS 56 HD2 -0.14 -0.02 -0.01 -0.04 6.97 6.75 2dnqA20 HIS 56 HE1 -0.10 -0.10 0.04 -0.04 7.75 7.54 2dnqA20 HIS 57 H -0.08 0.09 0.32 -0.55 8.41 8.19 2dnqA20 HIS 57 HA -0.08 0.11 0.35 -0.75 4.63 4.26 2dnqA20 HIS 57 HB2 -0.17 0.32 0.21 -0.04 3.26 3.58 2dnqA20 HIS 57 HB3 -0.13 -0.13 0.22 -0.04 3.20 3.12 2dnqA20 HIS 57 HD2 -0.18 0.11 0.06 -0.04 6.97 6.92 2dnqA20 HIS 57 HE1 -0.17 -0.04 -0.01 -0.04 7.75 7.48 2dnqA20 TYR 58 H 0.14 0.16 0.07 -0.55 8.29 8.12 2dnqA20 TYR 58 HA -0.02 0.09 0.64 -0.75 4.56 4.51 2dnqA20 TYR 58 HB2 -0.04 0.16 0.03 -0.04 3.06 3.17 2dnqA20 TYR 58 HB3 -0.05 -0.13 0.09 -0.04 2.98 2.85 2dnqA20 TYR 58 HD2 -0.05 -0.02 -0.33 -0.04 7.15 6.71 2dnqA20 TYR 58 HE2 -0.07 -0.10 -0.08 -0.04 6.85 6.56 2dnqA20 LYS 59 H -0.88 0.15 0.15 -0.55 8.42 7.29 2dnqA20 LYS 59 HA -0.19 0.37 0.73 -0.75 4.32 4.47 2dnqA20 LYS 59 HB2 -0.27 0.09 0.12 -0.04 1.87 1.77 2dnqA20 LYS 59 HB3 -0.43 -0.03 0.22 -0.04 1.79 1.51 2dnqA20 LYS 59 HG2 -0.14 -0.19 -0.07 -0.04 1.46 1.02 2dnqA20 LYS 59 HG3 -0.12 0.03 -0.04 -0.04 1.46 1.29 2dnqA20 LYS 59 HD2 -0.10 0.07 -0.02 -0.04 1.69 1.60 2dnqA20 LYS 59 HD3 -0.12 0.02 0.02 -0.04 1.68 1.55 2dnqA20 LYS 59 HE2 -0.05 -0.12 -0.00 -0.04 2.99 2.78 2dnqA20 LYS 59 HE3 -0.05 0.03 -0.04 -0.04 2.99 2.89 2dnqA20 LEU 60 H -0.07 0.65 0.25 -0.55 8.37 8.66 2dnqA20 LEU 60 HA -0.10 0.16 0.94 -0.75 4.35 4.59 2dnqA20 LEU 60 HB2 0.21 0.08 -0.16 -0.04 1.64 1.72 2dnqA20 LEU 60 HB3 -0.05 0.03 0.13 -0.04 1.64 1.71 2dnqA20 LEU 60 HG -1.07 -0.05 -0.21 -0.04 1.64 0.27 2dnqA20 LEU 60 HD13 -0.21 0.01 -0.07 -0.04 0.93 0.62 2dnqA20 LEU 60 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.68 2dnqA20 HIS 61 H -0.03 0.22 0.03 -0.55 8.41 8.09 2dnqA20 HIS 61 HA 0.01 0.05 0.30 -0.75 4.63 4.23 2dnqA20 HIS 61 HB2 0.02 0.20 0.33 -0.04 3.26 3.77 2dnqA20 HIS 61 HB3 0.01 -0.02 0.16 -0.04 3.20 3.31 2dnqA20 HIS 61 HD2 0.03 0.04 -0.01 -0.04 6.97 6.98 2dnqA20 HIS 61 HE1 0.03 -0.05 -0.18 -0.04 7.75 7.50 2dnqA20 GLY 62 H 0.01 0.05 -0.09 -0.55 8.43 7.85 2dnqA20 GLY 62 HA2 -0.01 0.03 0.24 -0.51 4.01 3.75 2dnqA20 GLY 62 HA3 0.02 0.09 0.41 -0.51 4.01 4.01 2dnqA20 VAL 63 H -0.02 -0.03 -0.34 -0.55 8.24 7.29 2dnqA20 VAL 63 HA 0.00 0.17 0.74 -0.75 4.13 4.29 2dnqA20 VAL 63 HB 0.03 0.06 -0.27 -0.04 2.12 1.90 2dnqA20 VAL 63 HG13 0.01 -0.07 0.00 -0.04 0.97 0.87 2dnqA20 VAL 63 HG23 0.02 0.01 -0.07 -0.04 0.95 0.88 2dnqA20 ASN 64 H 0.01 0.16 0.03 -0.55 8.53 8.18 2dnqA20 ASN 64 HA 0.00 0.34 0.77 -0.75 4.76 5.11 2dnqA20 ASN 64 HB2 -0.00 -0.06 0.16 -0.04 2.88 2.94 2dnqA20 ASN 64 HB3 0.01 0.07 0.09 -0.04 2.79 2.92 2dnqA20 ASN 64 HD21 -0.03 0.21 -0.19 -0.04 7.03 6.98 2dnqA20 ASN 64 HD22 -0.06 -0.06 -0.13 -0.04 7.74 7.45 2dnqA20 ILE 65 H 0.05 0.29 -0.05 -0.55 8.25 7.99 2dnqA20 ILE 65 HA 0.04 0.24 0.42 -0.75 4.18 4.12 2dnqA20 ILE 65 HB 0.02 -0.00 -0.06 -0.04 1.89 1.80 2dnqA20 ILE 65 HG12 0.13 0.22 0.08 -0.04 1.49 1.88 2dnqA20 ILE 65 HG13 0.08 -0.13 -0.18 -0.04 1.21 0.93 2dnqA20 ILE 65 HG23 0.03 0.04 0.00 -0.04 0.93 0.96 2dnqA20 ILE 65 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.67 2dnqA20 ASN 66 H 0.03 0.72 0.27 -0.55 8.53 9.00 2dnqA20 ASN 66 HA 0.17 0.11 1.03 -0.75 4.76 5.32 2dnqA20 ASN 66 HB2 0.11 -0.03 0.07 -0.04 2.88 2.99 2dnqA20 ASN 66 HB3 0.21 -0.03 -0.04 -0.04 2.79 2.89 2dnqA20 ASN 66 HD21 0.11 0.03 -0.10 -0.04 7.03 7.03 2dnqA20 ASN 66 HD22 0.13 -0.02 -0.03 -0.04 7.74 7.78 2dnqA20 VAL 67 H 0.42 0.17 0.19 -0.55 8.24 8.48 2dnqA20 VAL 67 HA 0.01 0.36 1.11 -0.75 4.13 4.85 2dnqA20 VAL 67 HB -0.00 0.02 0.08 -0.04 2.12 2.18 2dnqA20 VAL 67 HG13 0.11 -0.01 -0.11 -0.04 0.97 0.92 2dnqA20 VAL 67 HG23 0.05 0.02 -0.36 -0.04 0.95 0.63 2dnqA20 GLU 68 H 0.10 0.67 0.31 -0.55 8.60 9.14 2dnqA20 GLU 68 HA -0.11 0.16 0.89 -0.75 4.29 4.48 2dnqA20 GLU 68 HB2 0.33 -0.05 0.06 -0.04 2.09 2.38 2dnqA20 GLU 68 HB3 0.05 0.03 -0.06 -0.04 1.99 1.97 2dnqA20 GLU 68 HG2 0.11 -0.03 -0.75 -0.04 2.34 1.63 2dnqA20 GLU 68 HG3 0.25 -0.03 -0.16 -0.04 2.34 2.36 2dnqA20 ALA 69 H -0.05 0.19 0.09 -0.55 8.40 8.08 2dnqA20 ALA 69 HA -0.00 0.02 0.51 -0.75 4.34 4.12 2dnqA20 ALA 69 HB3 -0.03 0.01 0.18 -0.04 1.41 1.53 2dnqA20 SER 70 H 0.02 0.10 0.56 -0.55 8.46 8.59 2dnqA20 SER 70 HA -0.03 0.02 0.28 -0.75 4.49 4.00 2dnqA20 SER 70 HB2 -0.06 0.18 -0.23 -0.04 3.95 3.79 2dnqA20 SER 70 HB3 -0.12 -0.04 -0.02 -0.04 3.93 3.71 2dnqA20 LYS 71 H -0.09 0.18 0.15 -0.55 8.42 8.10 2dnqA20 LYS 71 HA -0.06 0.10 0.69 -0.75 4.32 4.29 2dnqA20 LYS 71 HB2 -0.05 -0.02 -0.06 -0.04 1.87 1.71 2dnqA20 LYS 71 HB3 -0.05 0.19 -0.12 -0.04 1.79 1.77 2dnqA20 LYS 71 HG2 -0.07 -0.02 0.04 -0.04 1.46 1.37 2dnqA20 LYS 71 HG3 -0.05 0.01 -0.09 -0.04 1.46 1.29 2dnqA20 LYS 71 HD2 -0.05 0.05 -0.09 -0.04 1.69 1.56 2dnqA20 LYS 71 HD3 -0.06 -0.08 -0.20 -0.04 1.68 1.30 2dnqA20 LYS 71 HE2 -0.08 -0.00 -0.04 -0.04 2.99 2.82 2dnqA20 LYS 71 HE3 -0.08 -0.03 0.03 -0.04 2.99 2.87 2dnqA20 ASN 72 H -0.06 0.10 0.14 -0.55 8.53 8.16 2dnqA20 ASN 72 HA -0.07 0.22 0.92 -0.75 4.76 5.08 2dnqA20 ASN 72 HB2 -0.09 0.00 -0.09 -0.04 2.88 2.66 2dnqA20 ASN 72 HB3 -0.06 -0.02 0.08 -0.04 2.79 2.75 2dnqA20 ASN 72 HD21 -0.07 0.01 0.02 -0.04 7.03 6.94 2dnqA20 ASN 72 HD22 -0.04 0.00 -0.01 -0.04 7.74 7.65 2dnqA20 LYS 73 H -0.04 0.06 0.19 -0.55 8.42 8.07 2dnqA20 LYS 73 HA -0.03 0.19 0.98 -0.75 4.32 4.70 2dnqA20 LYS 73 HB2 -0.02 0.13 0.01 -0.04 1.87 1.94 2dnqA20 LYS 73 HB3 -0.02 0.01 -0.05 -0.04 1.79 1.68 2dnqA20 LYS 73 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.41 2dnqA20 LYS 73 HG3 -0.03 -0.11 0.14 -0.04 1.46 1.42 2dnqA20 LYS 73 HD2 -0.02 -0.01 -0.19 -0.04 1.69 1.43 2dnqA20 LYS 73 HD3 -0.02 -0.01 -0.85 -0.04 1.68 0.77 2dnqA20 LYS 73 HE2 -0.01 -0.20 -0.77 -0.04 2.99 1.96 2dnqA20 LYS 73 HE3 -0.01 0.20 -0.21 -0.04 2.99 2.93 2dnqA20 SER 74 H -0.02 0.15 0.12 -0.55 8.46 8.16 2dnqA20 SER 74 HA -0.02 0.12 0.52 -0.75 4.49 4.35 2dnqA20 SER 74 HB2 -0.02 -0.04 0.14 -0.04 3.95 4.00 2dnqA20 SER 74 HB3 -0.02 0.03 -0.03 -0.04 3.93 3.87 2dnqA20 LYS 75 H -0.01 0.09 0.01 -0.55 8.42 7.95 2dnqA20 LYS 75 HA -0.01 0.25 0.80 -0.75 4.32 4.60 2dnqA20 LYS 75 HB2 -0.01 0.02 -0.07 -0.04 1.87 1.77 2dnqA20 LYS 75 HB3 -0.01 -0.12 0.04 -0.04 1.79 1.66 2dnqA20 LYS 75 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.42 2dnqA20 LYS 75 HG3 -0.01 0.07 0.07 -0.04 1.46 1.54 2dnqA20 LYS 75 HD2 -0.01 0.16 -0.71 -0.04 1.69 1.09 2dnqA20 LYS 75 HD3 -0.01 -0.04 -0.19 -0.04 1.68 1.40 2dnqA20 LYS 75 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2dnqA20 LYS 75 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2dnqA20 ALA 76 H -0.01 0.17 0.11 -0.55 8.40 8.13 2dnqA20 ALA 76 HA -0.01 0.10 0.40 -0.75 4.34 4.07 2dnqA20 ALA 76 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2dnqA20 SER 77 H -0.01 0.06 -0.16 -0.55 8.46 7.81 2dnqA20 SER 77 HA -0.01 0.21 0.87 -0.75 4.49 4.81 2dnqA20 SER 77 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.03 2dnqA20 SER 77 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 2dnqA20 SER 78 H -0.01 0.29 -0.02 -0.55 8.46 8.18 2dnqA20 SER 78 HA -0.01 0.09 0.54 -0.75 4.49 4.36 2dnqA20 SER 78 HB2 -0.01 0.01 0.19 -0.04 3.95 4.10 2dnqA20 SER 78 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 2dnqA20 GLY 79 H -0.01 0.42 -0.59 -0.55 8.43 7.71 2dnqA20 GLY 79 HA2 -0.01 0.28 0.89 -0.51 4.01 4.67 2dnqA20 GLY 79 HA3 -0.01 -0.04 0.24 -0.51 4.01 3.70 2dnqA20 PRO 80 HA -0.01 0.05 0.46 -0.51 4.44 4.43 2dnqA20 PRO 80 HB2 -0.01 0.05 0.08 -0.04 2.28 2.36 2dnqA20 PRO 80 HB3 -0.01 0.01 0.05 -0.04 2.02 2.04 2dnqA20 PRO 80 HG2 -0.01 0.05 0.10 -0.04 2.03 2.14 2dnqA20 PRO 80 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 2dnqA20 PRO 80 HD2 -0.01 0.11 0.18 -0.04 3.68 3.92 2dnqA20 PRO 80 HD3 -0.01 0.23 -0.12 -0.04 3.65 3.71 2dnqA20 SER 81 H -0.00 0.25 0.26 -0.55 8.46 8.42 2dnqA20 SER 81 HA -0.00 -0.00 0.29 -0.75 4.49 4.01 2dnqA20 SER 81 HB2 -0.00 0.19 -0.13 -0.04 3.95 3.96 2dnqA20 SER 81 HB3 -0.00 0.00 0.16 -0.04 3.93 4.05 2dnqA20 SER 82 H -0.00 0.11 -0.46 -0.55 8.46 7.55 2dnqA20 SER 82 HA -0.00 0.16 0.39 -0.75 4.49 4.28 2dnqA20 SER 82 HB2 -0.00 0.00 -0.09 -0.04 3.95 3.82 2dnqA20 SER 82 HB3 -0.00 -0.04 0.01 -0.04 3.93 3.85 2dnqA20 GLY 83 H -0.00 0.14 -0.11 -0.55 8.43 7.91 2dnqA20 GLY 83 HA2 -0.00 0.16 0.14 -0.51 4.01 3.79 2dnqA20 GLY 83 HA3 -0.00 0.11 0.16 -0.51 4.01 3.76