============================================================================= 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 -2.909 4.469 9.791 -99.200 -91.000 PHE 29 1.000 -3.251 7.045 -1.754 -99.200 -91.000 TYR 32 0.840 -8.751 7.445 -7.066 -99.200 -91.000 TYR 44 0.840 3.881 3.397 9.277 -99.200 -91.000 PHE 46 1.000 2.436 7.330 8.116 -99.200 -91.000 HIS 48 0.900 2.891 12.803 3.466 -99.200 -91.000 HIS 63 0.900 -11.669 2.505 4.348 -99.200 -91.000 HIS 64 0.900 -12.611 -2.501 4.407 -99.200 -91.000 TYR 65 0.840 -7.463 -1.437 -5.195 -99.200 -91.000 HIS 68 0.900 -0.358 -6.529 -4.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnqA12 GLY -6 HA2 -0.01 -0.04 0.11 -0.51 4.01 3.57 2dnqA12 GLY -6 HA3 -0.00 -0.07 0.20 -0.51 4.01 3.62 2dnqA12 SER -5 H -0.01 0.05 0.08 -0.55 8.46 8.03 2dnqA12 SER -5 HA -0.01 -0.01 0.47 -0.75 4.49 4.19 2dnqA12 SER -5 HB2 -0.01 0.04 0.09 -0.04 3.95 4.03 2dnqA12 SER -5 HB3 -0.01 -0.04 0.13 -0.04 3.93 3.97 2dnqA12 SER -4 H -0.01 0.03 0.20 -0.55 8.46 8.14 2dnqA12 SER -4 HA -0.01 0.17 0.59 -0.75 4.49 4.48 2dnqA12 SER -4 HB2 -0.01 -0.04 0.14 -0.04 3.95 3.99 2dnqA12 SER -4 HB3 -0.01 0.05 0.12 -0.04 3.93 4.04 2dnqA12 GLY -3 H -0.01 0.23 0.19 -0.55 8.43 8.30 2dnqA12 GLY -3 HA2 -0.01 0.03 0.45 -0.51 4.01 3.98 2dnqA12 GLY -3 HA3 -0.01 0.09 0.32 -0.51 4.01 3.90 2dnqA12 SER -2 H -0.01 0.26 0.21 -0.55 8.46 8.38 2dnqA12 SER -2 HA -0.00 0.11 0.54 -0.75 4.49 4.38 2dnqA12 SER -2 HB2 -0.01 0.08 -0.27 -0.04 3.95 3.71 2dnqA12 SER -2 HB3 -0.01 0.00 -0.11 -0.04 3.93 3.77 2dnqA12 SER -1 H -0.00 0.23 0.15 -0.55 8.46 8.29 2dnqA12 SER -1 HA 0.00 0.14 1.00 -0.75 4.49 4.88 2dnqA12 SER -1 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 2dnqA12 SER -1 HB3 -0.00 0.00 -0.07 -0.04 3.93 3.82 2dnqA12 GLY 0 H 0.00 0.20 0.20 -0.55 8.43 8.29 2dnqA12 GLY 0 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 2dnqA12 GLY 0 HA3 0.00 0.12 0.86 -0.51 4.01 4.49 2dnqA12 MET 1 H 0.01 0.01 0.14 -0.55 8.47 8.09 2dnqA12 MET 1 HA 0.02 0.57 0.59 -0.75 4.52 4.94 2dnqA12 MET 1 HB2 0.08 -0.01 0.01 -0.04 2.15 2.18 2dnqA12 MET 1 HB3 0.03 -0.04 0.09 -0.04 2.03 2.07 2dnqA12 MET 1 HG2 0.08 -0.02 -0.40 -0.04 2.63 2.25 2dnqA12 MET 1 HG3 0.11 -0.04 -0.10 -0.04 2.56 2.49 2dnqA12 MET 1 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.03 2dnqA12 VAL 2 H 0.02 0.41 0.06 -0.55 8.24 8.18 2dnqA12 VAL 2 HA -0.03 0.09 0.77 -0.75 4.13 4.21 2dnqA12 VAL 2 HB -0.03 0.02 0.02 -0.04 2.12 2.09 2dnqA12 VAL 2 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.80 2dnqA12 VAL 2 HG23 -0.01 0.01 -0.35 -0.04 0.95 0.56 2dnqA12 LYS 3 H -0.12 0.14 0.04 -0.55 8.42 7.93 2dnqA12 LYS 3 HA -0.85 0.02 0.35 -0.75 4.32 3.08 2dnqA12 LYS 3 HB2 -0.27 0.00 0.03 -0.04 1.87 1.60 2dnqA12 LYS 3 HB3 -0.24 -0.02 -0.00 -0.04 1.79 1.48 2dnqA12 LYS 3 HG2 -0.44 0.04 -0.21 -0.04 1.46 0.81 2dnqA12 LYS 3 HG3 -1.11 -0.04 -0.10 -0.04 1.46 0.17 2dnqA12 LYS 3 HD2 -0.01 -0.00 -0.09 -0.04 1.69 1.55 2dnqA12 LYS 3 HD3 -0.25 0.00 -0.09 -0.04 1.68 1.30 2dnqA12 LYS 3 HE2 -0.92 0.00 -0.13 -0.04 2.99 1.90 2dnqA12 LYS 3 HE3 -1.39 -0.01 -0.11 -0.04 2.99 1.44 2dnqA12 LEU 4 H -0.33 0.11 0.17 -0.55 8.37 7.78 2dnqA12 LEU 4 HA -0.02 0.08 1.04 -0.75 4.35 4.69 2dnqA12 LEU 4 HB2 -0.27 -0.07 0.29 -0.04 1.64 1.55 2dnqA12 LEU 4 HB3 -0.03 0.02 0.00 -0.04 1.64 1.59 2dnqA12 LEU 4 HG -0.19 0.17 -0.12 -0.04 1.64 1.46 2dnqA12 LEU 4 HD13 -0.42 -0.04 -0.04 -0.04 0.93 0.39 2dnqA12 LEU 4 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2dnqA12 PHE 5 H 0.21 0.46 0.26 -0.55 8.34 8.71 2dnqA12 PHE 5 HA 0.35 0.10 0.84 -0.75 4.62 5.16 2dnqA12 PHE 5 HB2 0.12 -0.07 -0.01 -0.04 3.15 3.15 2dnqA12 PHE 5 HB3 0.05 0.23 0.14 -0.04 3.06 3.44 2dnqA12 PHE 5 HD2 0.13 -0.05 -0.16 -0.04 7.28 7.16 2dnqA12 PHE 5 HE2 -0.02 -0.02 -0.10 -0.04 7.38 7.21 2dnqA12 PHE 5 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.21 2dnqA12 ILE 6 H -0.43 0.40 0.32 -0.55 8.25 7.99 2dnqA12 ILE 6 HA -0.02 0.38 1.15 -0.75 4.18 4.93 2dnqA12 ILE 6 HB -0.08 -0.11 0.22 -0.04 1.89 1.88 2dnqA12 ILE 6 HG12 0.19 0.05 -0.24 -0.04 1.49 1.45 2dnqA12 ILE 6 HG13 0.06 0.01 -0.40 -0.04 1.21 0.84 2dnqA12 ILE 6 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 2dnqA12 ILE 6 HD13 0.25 -0.03 -0.18 -0.04 0.88 0.88 2dnqA12 GLY 7 H -0.03 0.47 0.26 -0.55 8.43 8.59 2dnqA12 GLY 7 HA2 -0.17 0.23 1.06 -0.51 4.01 4.62 2dnqA12 GLY 7 HA3 0.02 0.01 0.37 -0.51 4.01 3.89 2dnqA12 ASN 8 H 0.01 0.23 0.27 -0.55 8.53 8.49 2dnqA12 ASN 8 HA 0.01 0.03 0.38 -0.75 4.76 4.43 2dnqA12 ASN 8 HB2 0.02 -0.08 -0.17 -0.04 2.88 2.60 2dnqA12 ASN 8 HB3 -0.01 0.07 0.36 -0.04 2.79 3.17 2dnqA12 ASN 8 HD21 -0.04 0.03 -0.16 -0.04 7.03 6.83 2dnqA12 ASN 8 HD22 -0.03 -0.09 -0.00 -0.04 7.74 7.57 2dnqA12 LEU 9 H -0.02 0.30 0.03 -0.55 8.37 8.14 2dnqA12 LEU 9 HA -0.00 0.17 0.67 -0.75 4.35 4.44 2dnqA12 LEU 9 HB2 -0.05 -0.06 -0.24 -0.04 1.64 1.25 2dnqA12 LEU 9 HB3 -0.02 0.03 -0.15 -0.04 1.64 1.47 2dnqA12 LEU 9 HG -0.06 0.02 -0.44 -0.04 1.64 1.13 2dnqA12 LEU 9 HD13 -0.08 -0.04 -0.31 -0.04 0.93 0.46 2dnqA12 LEU 9 HD23 -0.00 0.01 -0.19 -0.04 0.89 0.66 2dnqA12 PRO 10 HA 0.02 0.14 0.43 -0.51 4.44 4.52 2dnqA12 PRO 10 HB2 0.10 -0.24 0.14 -0.04 2.28 2.24 2dnqA12 PRO 10 HB3 0.08 0.17 0.10 -0.04 2.02 2.32 2dnqA12 PRO 10 HG2 0.21 -0.23 -0.02 -0.04 2.03 1.95 2dnqA12 PRO 10 HG3 0.14 0.32 0.07 -0.04 2.03 2.51 2dnqA12 PRO 10 HD2 0.04 0.03 0.11 -0.04 3.68 3.82 2dnqA12 PRO 10 HD3 0.02 0.28 0.18 -0.04 3.65 4.09 2dnqA12 ARG 11 H 0.01 0.15 0.16 -0.55 8.46 8.23 2dnqA12 ARG 11 HA -0.01 0.19 0.58 -0.75 4.34 4.34 2dnqA12 ARG 11 HB2 -0.01 0.00 0.12 -0.04 1.90 1.97 2dnqA12 ARG 11 HB3 -0.02 0.01 0.01 -0.04 1.80 1.76 2dnqA12 ARG 11 HG2 -0.02 0.03 0.08 -0.04 1.67 1.72 2dnqA12 ARG 11 HG3 -0.02 0.00 0.03 -0.04 1.67 1.65 2dnqA12 ARG 11 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.17 2dnqA12 ARG 11 HD3 -0.02 -0.00 -0.03 -0.04 3.22 3.12 2dnqA12 GLU 12 H -0.01 0.00 -0.02 -0.55 8.60 8.03 2dnqA12 GLU 12 HA -0.07 0.12 0.43 -0.75 4.29 4.02 2dnqA12 GLU 12 HB2 -0.30 -0.02 0.04 -0.04 2.09 1.77 2dnqA12 GLU 12 HB3 -0.40 0.00 -0.03 -0.04 1.99 1.52 2dnqA12 GLU 12 HG2 -0.12 0.04 -0.00 -0.04 2.34 2.22 2dnqA12 GLU 12 HG3 -0.11 -0.03 0.04 -0.04 2.34 2.20 2dnqA12 ALA 13 H 0.10 -0.04 -0.46 -0.55 8.40 7.44 2dnqA12 ALA 13 HA 0.17 -0.06 0.22 -0.75 4.34 3.92 2dnqA12 ALA 13 HB3 0.06 0.06 -0.12 -0.04 1.41 1.37 2dnqA12 THR 14 H 0.07 0.08 0.12 -0.55 8.28 8.00 2dnqA12 THR 14 HA 0.01 0.27 0.85 -0.75 4.39 4.76 2dnqA12 THR 14 HB 0.01 -0.10 0.07 -0.04 4.32 4.26 2dnqA12 THR 14 HG23 0.00 0.12 -0.16 -0.04 1.22 1.14 2dnqA12 GLU 15 H 0.01 0.26 0.08 -0.55 8.60 8.40 2dnqA12 GLU 15 HA 0.03 0.08 0.19 -0.75 4.29 3.83 2dnqA12 GLU 15 HB2 0.01 -0.04 0.12 -0.04 2.09 2.13 2dnqA12 GLU 15 HB3 0.02 0.07 -0.04 -0.04 1.99 2.00 2dnqA12 GLU 15 HG2 0.01 0.09 -0.15 -0.04 2.34 2.26 2dnqA12 GLU 15 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.29 2dnqA12 GLN 16 H 0.02 0.06 -0.41 -0.55 8.47 7.60 2dnqA12 GLN 16 HA 0.04 0.10 0.40 -0.75 4.36 4.14 2dnqA12 GLN 16 HB2 0.02 0.04 0.06 -0.04 2.15 2.22 2dnqA12 GLN 16 HB3 0.03 -0.07 0.08 -0.04 2.02 2.01 2dnqA12 GLN 16 HG2 0.03 -0.02 -0.18 -0.04 2.40 2.19 2dnqA12 GLN 16 HG3 0.02 0.04 -0.02 -0.04 2.39 2.39 2dnqA12 GLN 16 HE21 0.02 -0.00 -0.08 -0.04 6.97 6.86 2dnqA12 GLN 16 HE22 0.02 0.03 -0.05 -0.04 7.69 7.65 2dnqA12 GLU 17 H 0.04 0.07 -0.04 -0.55 8.60 8.12 2dnqA12 GLU 17 HA 0.03 0.03 0.31 -0.75 4.29 3.92 2dnqA12 GLU 17 HB2 0.07 -0.09 0.18 -0.04 2.09 2.20 2dnqA12 GLU 17 HB3 0.06 0.06 -0.05 -0.04 1.99 2.02 2dnqA12 GLU 17 HG2 0.06 -0.04 0.07 -0.04 2.34 2.38 2dnqA12 GLU 17 HG3 0.11 0.05 0.01 -0.04 2.34 2.47 2dnqA12 ILE 18 H 0.05 0.43 -0.52 -0.55 8.25 7.66 2dnqA12 ILE 18 HA 0.04 0.06 0.39 -0.75 4.18 3.91 2dnqA12 ILE 18 HB 0.10 0.09 -0.02 -0.04 1.89 2.02 2dnqA12 ILE 18 HG12 0.05 -0.02 -0.17 -0.04 1.49 1.31 2dnqA12 ILE 18 HG13 0.05 0.00 -0.23 -0.04 1.21 1.00 2dnqA12 ILE 18 HG23 0.31 -0.00 -0.23 -0.04 0.93 0.97 2dnqA12 ILE 18 HD13 0.03 0.01 -0.14 -0.04 0.88 0.74 2dnqA12 ARG 19 H 0.10 0.61 0.07 -0.55 8.46 8.68 2dnqA12 ARG 19 HA 0.18 -0.03 0.31 -0.75 4.34 4.05 2dnqA12 ARG 19 HB2 0.07 0.03 0.09 -0.04 1.90 2.05 2dnqA12 ARG 19 HB3 0.06 0.01 0.20 -0.04 1.80 2.03 2dnqA12 ARG 19 HG2 0.07 -0.03 -0.22 -0.04 1.67 1.45 2dnqA12 ARG 19 HG3 0.06 -0.03 -0.08 -0.04 1.67 1.58 2dnqA12 ARG 19 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.13 2dnqA12 ARG 19 HD3 0.04 -0.01 -0.07 -0.04 3.22 3.14 2dnqA12 SER 20 H 0.06 0.72 -0.26 -0.55 8.46 8.43 2dnqA12 SER 20 HA 0.05 0.01 0.39 -0.75 4.49 4.18 2dnqA12 SER 20 HB2 0.03 -0.02 -0.02 -0.04 3.95 3.89 2dnqA12 SER 20 HB3 0.01 0.09 0.04 -0.04 3.93 4.02 2dnqA12 LEU 21 H -0.01 0.50 -0.05 -0.55 8.37 8.26 2dnqA12 LEU 21 HA -0.09 -0.02 0.32 -0.75 4.35 3.81 2dnqA12 LEU 21 HB2 -0.23 0.17 0.17 -0.04 1.64 1.70 2dnqA12 LEU 21 HB3 -0.43 -0.03 0.01 -0.04 1.64 1.14 2dnqA12 LEU 21 HG -0.14 0.17 0.14 -0.04 1.64 1.77 2dnqA12 LEU 21 HD13 -0.32 -0.03 -0.08 -0.04 0.93 0.46 2dnqA12 LEU 21 HD23 -0.42 -0.01 0.02 -0.04 0.89 0.43 2dnqA12 PHE 22 H 0.16 0.37 -0.73 -0.55 8.34 7.58 2dnqA12 PHE 22 HA 0.18 0.06 0.65 -0.75 4.62 4.75 2dnqA12 PHE 22 HB2 0.05 0.14 0.03 -0.04 3.15 3.32 2dnqA12 PHE 22 HB3 0.06 -0.04 -0.08 -0.04 3.06 2.96 2dnqA12 PHE 22 HD2 0.02 0.09 -0.14 -0.04 7.28 7.21 2dnqA12 PHE 22 HE2 -0.02 -0.04 -0.14 -0.04 7.38 7.14 2dnqA12 PHE 22 HZ -0.01 0.00 -0.15 -0.04 7.32 7.12 2dnqA12 GLU 23 H 0.15 0.40 0.07 -0.55 8.60 8.67 2dnqA12 GLU 23 HA 0.10 0.17 0.36 -0.75 4.29 4.17 2dnqA12 GLU 23 HB2 0.04 0.08 0.23 -0.04 2.09 2.41 2dnqA12 GLU 23 HB3 0.03 -0.09 0.07 -0.04 1.99 1.96 2dnqA12 GLU 23 HG2 0.09 0.15 0.07 -0.04 2.34 2.61 2dnqA12 GLU 23 HG3 0.05 -0.09 -0.10 -0.04 2.34 2.16 2dnqA12 GLN 24 H 0.03 0.28 -0.78 -0.55 8.47 7.46 2dnqA12 GLN 24 HA -0.15 0.07 0.55 -0.75 4.36 4.08 2dnqA12 GLN 24 HB2 -0.49 0.17 -0.01 -0.04 2.15 1.79 2dnqA12 GLN 24 HB3 -0.49 -0.05 0.04 -0.04 2.02 1.47 2dnqA12 GLN 24 HG2 -0.11 -0.05 -0.08 -0.04 2.40 2.11 2dnqA12 GLN 24 HG3 -0.07 0.14 -0.14 -0.04 2.39 2.28 2dnqA12 GLN 24 HE21 -0.01 0.29 0.07 -0.04 6.97 7.28 2dnqA12 GLN 24 HE22 -0.03 -0.05 -0.01 -0.04 7.69 7.56 2dnqA12 TYR 25 H 0.17 0.45 -0.23 -0.55 8.29 8.12 2dnqA12 TYR 25 HA 0.02 0.16 0.87 -0.75 4.56 4.86 2dnqA12 TYR 25 HB2 0.07 0.03 0.08 -0.04 3.06 3.20 2dnqA12 TYR 25 HB3 0.04 -0.04 0.19 -0.04 2.98 3.12 2dnqA12 TYR 25 HD2 -0.02 0.03 0.03 -0.04 7.15 7.14 2dnqA12 TYR 25 HE2 -0.08 0.07 0.01 -0.04 6.85 6.81 2dnqA12 GLY 26 H 0.10 0.17 -0.32 -0.55 8.43 7.84 2dnqA12 GLY 26 HA2 0.07 -0.07 0.31 -0.51 4.01 3.81 2dnqA12 GLY 26 HA3 0.11 0.05 0.63 -0.51 4.01 4.28 2dnqA12 LYS 27 H 0.05 0.05 0.15 -0.55 8.42 8.11 2dnqA12 LYS 27 HA 0.05 0.08 0.46 -0.75 4.32 4.15 2dnqA12 LYS 27 HB2 0.03 -0.00 0.16 -0.04 1.87 2.01 2dnqA12 LYS 27 HB3 0.03 -0.06 0.05 -0.04 1.79 1.77 2dnqA12 LYS 27 HG2 0.03 0.17 -0.04 -0.04 1.46 1.58 2dnqA12 LYS 27 HG3 0.03 0.00 0.10 -0.04 1.46 1.54 2dnqA12 LYS 27 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 2dnqA12 LYS 27 HD3 0.02 -0.03 0.02 -0.04 1.68 1.64 2dnqA12 LYS 27 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.87 2dnqA12 LYS 27 HE3 0.02 0.09 -0.08 -0.04 2.99 2.98 2dnqA12 VAL 28 H 0.05 0.12 0.18 -0.55 8.24 8.05 2dnqA12 VAL 28 HA 0.03 0.18 0.82 -0.75 4.13 4.41 2dnqA12 VAL 28 HB 0.06 -0.03 0.06 -0.04 2.12 2.17 2dnqA12 VAL 28 HG13 0.03 -0.04 -0.22 -0.04 0.97 0.70 2dnqA12 VAL 28 HG23 0.10 0.08 -0.12 -0.04 0.95 0.98 2dnqA12 LEU 29 H 0.03 0.68 0.31 -0.55 8.37 8.84 2dnqA12 LEU 29 HA 0.00 0.16 0.85 -0.75 4.35 4.61 2dnqA12 LEU 29 HB2 0.01 -0.06 0.14 -0.04 1.64 1.69 2dnqA12 LEU 29 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.57 2dnqA12 LEU 29 HG 0.03 0.16 -0.23 -0.04 1.64 1.56 2dnqA12 LEU 29 HD13 0.01 0.00 -0.06 -0.04 0.93 0.85 2dnqA12 LEU 29 HD23 0.01 -0.01 -0.29 -0.04 0.89 0.56 2dnqA12 GLU 30 H 0.04 0.14 0.29 -0.55 8.60 8.52 2dnqA12 GLU 30 HA -0.02 0.23 0.87 -0.75 4.29 4.61 2dnqA12 GLU 30 HB2 -0.23 0.04 -0.13 -0.04 2.09 1.73 2dnqA12 GLU 30 HB3 -0.36 -0.06 0.01 -0.04 1.99 1.53 2dnqA12 GLU 30 HG2 -0.00 -0.02 -0.07 -0.04 2.34 2.21 2dnqA12 GLU 30 HG3 -0.07 0.06 0.05 -0.04 2.34 2.35 2dnqA12 CYS 31 H 0.03 0.21 0.09 -0.55 8.50 8.28 2dnqA12 CYS 31 HA 0.10 0.41 0.86 -0.75 4.58 5.20 2dnqA12 CYS 31 HB2 0.06 0.03 0.04 -0.04 2.97 3.05 2dnqA12 CYS 31 HB3 0.05 0.04 -0.17 -0.04 2.97 2.86 2dnqA12 ASP 32 H 0.12 0.45 0.31 -0.55 8.40 8.73 2dnqA12 ASP 32 HA 0.02 0.20 0.97 -0.75 4.63 5.06 2dnqA12 ASP 32 HB2 0.18 -0.00 0.07 -0.04 2.71 2.91 2dnqA12 ASP 32 HB3 0.04 0.01 0.02 -0.04 2.70 2.74 2dnqA12 ILE 33 H -0.07 0.19 0.11 -0.55 8.25 7.93 2dnqA12 ILE 33 HA -0.24 0.33 0.99 -0.75 4.18 4.51 2dnqA12 ILE 33 HB -0.08 -0.04 0.09 -0.04 1.89 1.81 2dnqA12 ILE 33 HG12 -0.06 0.10 -0.22 -0.04 1.49 1.28 2dnqA12 ILE 33 HG13 -0.03 -0.16 -0.78 -0.04 1.21 0.20 2dnqA12 ILE 33 HG23 -0.12 0.01 -0.27 -0.04 0.93 0.51 2dnqA12 ILE 33 HD13 -0.01 -0.01 -0.37 -0.04 0.88 0.45 2dnqA12 ILE 34 H -0.83 0.78 0.31 -0.55 8.25 7.96 2dnqA12 ILE 34 HA -0.29 0.12 0.82 -0.75 4.18 4.07 2dnqA12 ILE 34 HB -0.53 0.03 -0.05 -0.04 1.89 1.29 2dnqA12 ILE 34 HG12 -0.13 0.11 -0.12 -0.04 1.49 1.31 2dnqA12 ILE 34 HG13 -0.22 -0.25 -0.69 -0.04 1.21 0.00 2dnqA12 ILE 34 HG23 -0.12 -0.01 0.08 -0.04 0.93 0.84 2dnqA12 ILE 34 HD13 0.01 0.01 -0.07 -0.04 0.88 0.79 2dnqA12 LYS 35 H -0.20 0.17 0.16 -0.55 8.42 7.99 2dnqA12 LYS 35 HA -0.06 0.04 0.35 -0.75 4.32 3.91 2dnqA12 LYS 35 HB2 0.09 0.11 -0.25 -0.04 1.87 1.78 2dnqA12 LYS 35 HB3 0.18 0.04 0.21 -0.04 1.79 2.17 2dnqA12 LYS 35 HG2 0.04 0.02 0.06 -0.04 1.46 1.54 2dnqA12 LYS 35 HG3 0.03 -0.05 -0.04 -0.04 1.46 1.36 2dnqA12 LYS 35 HD2 0.28 0.01 -0.04 -0.04 1.69 1.90 2dnqA12 LYS 35 HD3 0.13 0.02 0.01 -0.04 1.68 1.79 2dnqA12 LYS 35 HE2 0.07 0.01 -0.00 -0.04 2.99 3.03 2dnqA12 LYS 35 HE3 0.09 -0.02 -0.02 -0.04 2.99 3.00 2dnqA12 ASN 36 H -0.14 0.05 -0.18 -0.55 8.53 7.72 2dnqA12 ASN 36 HA -0.08 0.08 0.21 -0.75 4.76 4.22 2dnqA12 ASN 36 HB2 0.01 0.09 0.16 -0.04 2.88 3.09 2dnqA12 ASN 36 HB3 -0.02 0.06 0.18 -0.04 2.79 2.97 2dnqA12 ASN 36 HD21 0.02 0.07 -0.14 -0.04 7.03 6.95 2dnqA12 ASN 36 HD22 0.01 -0.02 -0.10 -0.04 7.74 7.59 2dnqA12 TYR 37 H -0.38 0.19 -0.59 -0.55 8.29 6.96 2dnqA12 TYR 37 HA -0.27 0.20 0.89 -0.75 4.56 4.63 2dnqA12 TYR 37 HB2 -0.58 0.01 0.11 -0.04 3.06 2.56 2dnqA12 TYR 37 HB3 -0.22 0.07 -0.14 -0.04 2.98 2.64 2dnqA12 TYR 37 HD2 -0.57 0.06 -0.37 -0.04 7.15 6.23 2dnqA12 TYR 37 HE2 -0.56 -0.08 -0.17 -0.04 6.85 6.00 2dnqA12 GLY 38 H -0.20 0.74 0.39 -0.55 8.43 8.81 2dnqA12 GLY 38 HA2 -0.20 0.14 1.05 -0.51 4.01 4.49 2dnqA12 GLY 38 HA3 -0.09 -0.00 0.36 -0.51 4.01 3.76 2dnqA12 PHE 39 H 0.04 0.32 0.25 -0.55 8.34 8.40 2dnqA12 PHE 39 HA -0.04 0.52 1.17 -0.75 4.62 5.52 2dnqA12 PHE 39 HB2 0.16 -0.10 0.11 -0.04 3.15 3.29 2dnqA12 PHE 39 HB3 0.07 -0.03 -0.04 -0.04 3.06 3.01 2dnqA12 PHE 39 HD2 0.10 0.14 -0.00 -0.04 7.28 7.47 2dnqA12 PHE 39 HE2 0.05 -0.01 -0.09 -0.04 7.38 7.29 2dnqA12 PHE 39 HZ -0.40 0.02 -0.09 -0.04 7.32 6.80 2dnqA12 VAL 40 H -0.03 0.53 0.29 -0.55 8.24 8.49 2dnqA12 VAL 40 HA 0.01 0.35 1.13 -0.75 4.13 4.86 2dnqA12 VAL 40 HB -0.81 -0.00 0.08 -0.04 2.12 1.34 2dnqA12 VAL 40 HG13 -0.71 0.01 -0.18 -0.04 0.97 0.05 2dnqA12 VAL 40 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.69 2dnqA12 HIS 41 H 0.18 0.54 0.27 -0.55 8.41 8.85 2dnqA12 HIS 41 HA -0.09 0.40 0.80 -0.75 4.63 4.99 2dnqA12 HIS 41 HB2 -0.03 -0.22 0.25 -0.04 3.26 3.21 2dnqA12 HIS 41 HB3 -0.04 0.03 -0.06 -0.04 3.20 3.09 2dnqA12 HIS 41 HD2 -0.05 0.02 -0.15 -0.04 6.97 6.75 2dnqA12 HIS 41 HE1 0.03 0.02 -0.17 -0.04 7.75 7.59 2dnqA12 ILE 42 H -0.09 0.53 0.21 -0.55 8.25 8.35 2dnqA12 ILE 42 HA 0.00 0.19 0.56 -0.75 4.18 4.17 2dnqA12 ILE 42 HB -0.04 0.00 0.02 -0.04 1.89 1.83 2dnqA12 ILE 42 HG12 0.05 -0.15 -0.02 -0.04 1.49 1.34 2dnqA12 ILE 42 HG13 0.07 0.16 -0.10 -0.04 1.21 1.29 2dnqA12 ILE 42 HG23 -0.01 -0.00 -0.03 -0.04 0.93 0.84 2dnqA12 ILE 42 HD13 0.14 0.02 -0.25 -0.04 0.88 0.75 2dnqA12 GLU 43 H 0.04 0.40 0.15 -0.55 8.60 8.64 2dnqA12 GLU 43 HA 0.02 0.01 0.33 -0.75 4.29 3.91 2dnqA12 GLU 43 HB2 0.03 0.02 0.10 -0.04 2.09 2.20 2dnqA12 GLU 43 HB3 0.04 -0.07 0.24 -0.04 1.99 2.15 2dnqA12 GLU 43 HG2 0.02 -0.12 -0.00 -0.04 2.34 2.20 2dnqA12 GLU 43 HG3 0.02 0.03 -0.22 -0.04 2.34 2.12 2dnqA12 ASP 44 H 0.03 0.02 0.05 -0.55 8.40 7.95 2dnqA12 ASP 44 HA 0.01 0.42 0.87 -0.75 4.63 5.17 2dnqA12 ASP 44 HB2 0.02 -0.02 0.06 -0.04 2.71 2.74 2dnqA12 ASP 44 HB3 0.02 -0.17 0.17 -0.04 2.70 2.68 2dnqA12 LYS 45 H 0.01 0.15 0.17 -0.55 8.42 8.19 2dnqA12 LYS 45 HA 0.00 0.20 0.61 -0.75 4.32 4.39 2dnqA12 LYS 45 HB2 -0.00 0.12 0.12 -0.04 1.87 2.07 2dnqA12 LYS 45 HB3 0.00 -0.11 0.23 -0.04 1.79 1.88 2dnqA12 LYS 45 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.27 2dnqA12 LYS 45 HG3 -0.01 0.02 0.02 -0.04 1.46 1.45 2dnqA12 LYS 45 HD2 -0.01 0.05 0.01 -0.04 1.69 1.70 2dnqA12 LYS 45 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 2dnqA12 LYS 45 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2dnqA12 LYS 45 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.95 2dnqA12 THR 46 H 0.01 0.15 0.13 -0.55 8.28 8.03 2dnqA12 THR 46 HA 0.01 0.07 0.34 -0.75 4.39 4.05 2dnqA12 THR 46 HB 0.02 -0.03 0.05 -0.04 4.32 4.32 2dnqA12 THR 46 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 2dnqA12 ALA 47 H 0.03 -0.12 -1.03 -0.55 8.40 6.74 2dnqA12 ALA 47 HA 0.07 0.09 0.44 -0.75 4.34 4.19 2dnqA12 ALA 47 HB3 0.07 0.09 0.08 -0.04 1.41 1.61 2dnqA12 ALA 48 H 0.04 0.38 0.02 -0.55 8.40 8.29 2dnqA12 ALA 48 HA 0.09 0.00 0.36 -0.75 4.34 4.04 2dnqA12 ALA 48 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 2dnqA12 GLU 49 H 0.01 0.24 -0.25 -0.55 8.60 8.06 2dnqA12 GLU 49 HA -0.01 -0.03 0.27 -0.75 4.29 3.77 2dnqA12 GLU 49 HB2 0.01 0.23 0.11 -0.04 2.09 2.40 2dnqA12 GLU 49 HB3 0.00 0.03 -0.01 -0.04 1.99 1.97 2dnqA12 GLU 49 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.31 2dnqA12 GLU 49 HG3 -0.00 -0.04 -0.02 -0.04 2.34 2.24 2dnqA12 ASP 50 H 0.02 0.28 -0.13 -0.55 8.40 8.03 2dnqA12 ASP 50 HA -0.00 -0.04 0.36 -0.75 4.63 4.20 2dnqA12 ASP 50 HB2 0.08 0.02 0.19 -0.04 2.71 2.96 2dnqA12 ASP 50 HB3 0.16 0.07 0.15 -0.04 2.70 3.04 2dnqA12 ALA 51 H -0.09 0.38 -0.11 -0.55 8.40 8.04 2dnqA12 ALA 51 HA -1.40 -0.02 0.41 -0.75 4.34 2.58 2dnqA12 ALA 51 HB3 -0.11 0.01 0.11 -0.04 1.41 1.38 2dnqA12 ILE 52 H -0.02 0.53 0.06 -0.55 8.25 8.27 2dnqA12 ILE 52 HA 0.02 -0.08 0.21 -0.75 4.18 3.58 2dnqA12 ILE 52 HB -0.03 0.06 -0.00 -0.04 1.89 1.87 2dnqA12 ILE 52 HG12 0.09 -0.04 -0.12 -0.04 1.49 1.38 2dnqA12 ILE 52 HG13 0.08 0.06 -0.04 -0.04 1.21 1.27 2dnqA12 ILE 52 HG23 -0.09 -0.03 -0.22 -0.04 0.93 0.54 2dnqA12 ILE 52 HD13 0.00 -0.04 -0.15 -0.04 0.88 0.65 2dnqA12 ARG 53 H -0.06 0.53 -0.13 -0.55 8.46 8.24 2dnqA12 ARG 53 HA -0.02 -0.07 0.34 -0.75 4.34 3.83 2dnqA12 ARG 53 HB2 -0.03 0.01 0.09 -0.04 1.90 1.92 2dnqA12 ARG 53 HB3 -0.03 0.05 0.15 -0.04 1.80 1.92 2dnqA12 ARG 53 HG2 0.01 0.01 -0.08 -0.04 1.67 1.57 2dnqA12 ARG 53 HG3 0.00 -0.04 0.04 -0.04 1.67 1.63 2dnqA12 ARG 53 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 2dnqA12 ARG 53 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2dnqA12 ASN 54 H -0.10 0.42 -0.00 -0.55 8.53 8.30 2dnqA12 ASN 54 HA 0.03 -0.02 0.44 -0.75 4.76 4.46 2dnqA12 ASN 54 HB2 -0.24 0.15 0.28 -0.04 2.88 3.03 2dnqA12 ASN 54 HB3 0.01 -0.06 0.04 -0.04 2.79 2.74 2dnqA12 ASN 54 HD21 -0.03 0.32 0.14 -0.04 7.03 7.41 2dnqA12 ASN 54 HD22 0.07 -0.10 0.04 -0.04 7.74 7.71 2dnqA12 LEU 55 H -0.23 0.40 0.09 -0.55 8.37 8.08 2dnqA12 LEU 55 HA -0.08 -0.10 0.27 -0.75 4.35 3.69 2dnqA12 LEU 55 HB2 -0.17 0.08 -0.18 -0.04 1.64 1.34 2dnqA12 LEU 55 HB3 -0.21 -0.11 -0.11 -0.04 1.64 1.17 2dnqA12 LEU 55 HG -0.57 0.03 -0.08 -0.04 1.64 0.98 2dnqA12 LEU 55 HD13 -1.20 -0.03 -0.20 -0.04 0.93 -0.55 2dnqA12 LEU 55 HD23 -0.41 0.00 -0.01 -0.04 0.89 0.43 2dnqA12 HIS 56 H 0.11 0.59 -0.82 -0.55 8.41 7.75 2dnqA12 HIS 56 HA 0.10 -0.27 0.42 -0.75 4.63 4.13 2dnqA12 HIS 56 HB2 0.03 0.22 0.16 -0.04 3.26 3.63 2dnqA12 HIS 56 HB3 0.04 0.06 0.17 -0.04 3.20 3.43 2dnqA12 HIS 56 HD2 -0.03 -0.03 0.03 -0.04 6.97 6.90 2dnqA12 HIS 56 HE1 0.16 -0.09 0.08 -0.04 7.75 7.85 2dnqA12 HIS 57 H 0.08 0.17 0.34 -0.55 8.41 8.46 2dnqA12 HIS 57 HA -0.07 0.04 0.32 -0.75 4.63 4.16 2dnqA12 HIS 57 HB2 -0.15 0.19 -0.25 -0.04 3.26 3.01 2dnqA12 HIS 57 HB3 -0.09 -0.10 0.25 -0.04 3.20 3.22 2dnqA12 HIS 57 HD2 -0.92 -0.05 0.05 -0.04 6.97 6.01 2dnqA12 HIS 57 HE1 -0.07 -0.05 0.00 -0.04 7.75 7.59 2dnqA12 TYR 58 H 0.16 0.38 -0.15 -0.55 8.29 8.14 2dnqA12 TYR 58 HA -0.01 0.03 0.52 -0.75 4.56 4.35 2dnqA12 TYR 58 HB2 -0.03 0.11 0.02 -0.04 3.06 3.12 2dnqA12 TYR 58 HB3 -0.05 -0.08 0.17 -0.04 2.98 2.98 2dnqA12 TYR 58 HD2 -0.05 -0.03 -0.29 -0.04 7.15 6.73 2dnqA12 TYR 58 HE2 -0.05 -0.08 -0.07 -0.04 6.85 6.61 2dnqA12 LYS 59 H -0.32 0.19 0.22 -0.55 8.42 7.96 2dnqA12 LYS 59 HA -0.11 0.29 0.47 -0.75 4.32 4.22 2dnqA12 LYS 59 HB2 -0.18 0.09 0.19 -0.04 1.87 1.93 2dnqA12 LYS 59 HB3 -0.26 -0.05 0.20 -0.04 1.79 1.64 2dnqA12 LYS 59 HG2 -0.09 -0.24 -0.06 -0.04 1.46 1.04 2dnqA12 LYS 59 HG3 -0.08 0.08 -0.04 -0.04 1.46 1.38 2dnqA12 LYS 59 HD2 -0.07 0.06 0.01 -0.04 1.69 1.65 2dnqA12 LYS 59 HD3 -0.09 -0.01 0.03 -0.04 1.68 1.56 2dnqA12 LYS 59 HE2 -0.04 -0.12 -0.00 -0.04 2.99 2.79 2dnqA12 LYS 59 HE3 -0.04 0.04 -0.04 -0.04 2.99 2.92 2dnqA12 LEU 60 H -0.05 0.52 0.32 -0.55 8.37 8.61 2dnqA12 LEU 60 HA -0.14 0.13 0.95 -0.75 4.35 4.54 2dnqA12 LEU 60 HB2 0.16 0.13 -0.09 -0.04 1.64 1.80 2dnqA12 LEU 60 HB3 -0.06 0.01 0.18 -0.04 1.64 1.74 2dnqA12 LEU 60 HG -1.08 -0.07 -0.21 -0.04 1.64 0.24 2dnqA12 LEU 60 HD13 -0.26 -0.00 -0.05 -0.04 0.93 0.58 2dnqA12 LEU 60 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.71 2dnqA12 HIS 61 H -0.06 0.23 0.05 -0.55 8.41 8.08 2dnqA12 HIS 61 HA 0.01 0.05 0.30 -0.75 4.63 4.24 2dnqA12 HIS 61 HB2 0.01 0.20 0.33 -0.04 3.26 3.77 2dnqA12 HIS 61 HB3 0.01 -0.02 0.17 -0.04 3.20 3.31 2dnqA12 HIS 61 HD2 0.02 0.04 -0.00 -0.04 6.97 6.98 2dnqA12 HIS 61 HE1 0.02 -0.03 -0.21 -0.04 7.75 7.48 2dnqA12 GLY 62 H 0.01 0.06 -0.11 -0.55 8.43 7.85 2dnqA12 GLY 62 HA2 -0.01 0.03 0.24 -0.51 4.01 3.76 2dnqA12 GLY 62 HA3 0.02 0.08 0.41 -0.51 4.01 4.01 2dnqA12 VAL 63 H -0.02 -0.02 -0.41 -0.55 8.24 7.24 2dnqA12 VAL 63 HA -0.02 0.18 0.77 -0.75 4.13 4.32 2dnqA12 VAL 63 HB 0.03 0.05 -0.25 -0.04 2.12 1.91 2dnqA12 VAL 63 HG13 -0.00 -0.06 -0.04 -0.04 0.97 0.82 2dnqA12 VAL 63 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.85 2dnqA12 ASN 64 H -0.05 0.18 0.02 -0.55 8.53 8.13 2dnqA12 ASN 64 HA -0.09 0.20 0.76 -0.75 4.76 4.87 2dnqA12 ASN 64 HB2 -0.15 -0.04 0.16 -0.04 2.88 2.82 2dnqA12 ASN 64 HB3 -0.35 0.06 0.05 -0.04 2.79 2.51 2dnqA12 ASN 64 HD21 -0.08 0.13 -0.03 -0.04 7.03 7.01 2dnqA12 ASN 64 HD22 -0.03 -0.04 -0.07 -0.04 7.74 7.56 2dnqA12 ILE 65 H -0.03 0.25 -0.06 -0.55 8.25 7.86 2dnqA12 ILE 65 HA -0.02 0.28 0.55 -0.75 4.18 4.24 2dnqA12 ILE 65 HB 0.02 0.02 -0.03 -0.04 1.89 1.86 2dnqA12 ILE 65 HG12 0.08 0.21 0.13 -0.04 1.49 1.87 2dnqA12 ILE 65 HG13 0.07 -0.10 -0.18 -0.04 1.21 0.96 2dnqA12 ILE 65 HG23 0.01 0.04 0.02 -0.04 0.93 0.96 2dnqA12 ILE 65 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 2dnqA12 ASN 66 H 0.04 0.64 0.30 -0.55 8.53 8.96 2dnqA12 ASN 66 HA 0.14 0.09 0.97 -0.75 4.76 5.21 2dnqA12 ASN 66 HB2 0.14 -0.05 0.11 -0.04 2.88 3.04 2dnqA12 ASN 66 HB3 0.24 -0.01 -0.04 -0.04 2.79 2.95 2dnqA12 ASN 66 HD21 -0.05 0.03 -0.06 -0.04 7.03 6.92 2dnqA12 ASN 66 HD22 -0.13 -0.01 -0.05 -0.04 7.74 7.51 2dnqA12 VAL 67 H 0.65 0.18 0.18 -0.55 8.24 8.70 2dnqA12 VAL 67 HA 0.21 0.27 1.06 -0.75 4.13 4.91 2dnqA12 VAL 67 HB 0.13 0.07 0.07 -0.04 2.12 2.35 2dnqA12 VAL 67 HG13 0.13 -0.02 -0.15 -0.04 0.97 0.89 2dnqA12 VAL 67 HG23 0.15 0.02 -0.42 -0.04 0.95 0.66 2dnqA12 GLU 68 H 0.26 0.71 0.29 -0.55 8.60 9.31 2dnqA12 GLU 68 HA -0.02 0.11 0.84 -0.75 4.29 4.47 2dnqA12 GLU 68 HB2 0.06 -0.04 0.00 -0.04 2.09 2.07 2dnqA12 GLU 68 HB3 -0.04 0.04 0.02 -0.04 1.99 1.97 2dnqA12 GLU 68 HG2 0.23 -0.13 -0.75 -0.04 2.34 1.65 2dnqA12 GLU 68 HG3 0.04 -0.03 -0.15 -0.04 2.34 2.16 2dnqA12 ALA 69 H -0.02 0.14 0.11 -0.55 8.40 8.08 2dnqA12 ALA 69 HA 0.01 0.03 0.55 -0.75 4.34 4.18 2dnqA12 ALA 69 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 2dnqA12 SER 70 H -0.03 0.27 0.25 -0.55 8.46 8.41 2dnqA12 SER 70 HA -0.04 0.05 0.41 -0.75 4.49 4.15 2dnqA12 SER 70 HB2 -0.10 -0.03 -0.04 -0.04 3.95 3.74 2dnqA12 SER 70 HB3 -0.09 0.11 -0.06 -0.04 3.93 3.85 2dnqA12 LYS 71 H -0.07 0.17 0.09 -0.55 8.42 8.05 2dnqA12 LYS 71 HA -0.04 0.16 0.88 -0.75 4.32 4.56 2dnqA12 LYS 71 HB2 -0.06 0.09 -0.11 -0.04 1.87 1.75 2dnqA12 LYS 71 HB3 -0.06 -0.02 0.14 -0.04 1.79 1.81 2dnqA12 LYS 71 HG2 -0.04 -0.02 -0.16 -0.04 1.46 1.20 2dnqA12 LYS 71 HG3 -0.04 0.02 -0.03 -0.04 1.46 1.37 2dnqA12 LYS 71 HD2 -0.05 0.01 -0.03 -0.04 1.69 1.59 2dnqA12 LYS 71 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.51 2dnqA12 LYS 71 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.88 2dnqA12 LYS 71 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 2dnqA12 ASN 72 H -0.04 0.26 0.03 -0.55 8.53 8.24 2dnqA12 ASN 72 HA -0.04 0.16 0.84 -0.75 4.76 4.97 2dnqA12 ASN 72 HB2 -0.04 -0.02 -0.02 -0.04 2.88 2.76 2dnqA12 ASN 72 HB3 -0.04 0.02 -0.09 -0.04 2.79 2.64 2dnqA12 ASN 72 HD21 -0.07 -0.02 -0.20 -0.04 7.03 6.69 2dnqA12 ASN 72 HD22 -0.09 0.01 -0.16 -0.04 7.74 7.45 2dnqA12 LYS 73 H -0.03 0.25 0.08 -0.55 8.42 8.16 2dnqA12 LYS 73 HA -0.02 0.16 0.97 -0.75 4.32 4.67 2dnqA12 LYS 73 HB2 -0.02 -0.01 0.03 -0.04 1.87 1.84 2dnqA12 LYS 73 HB3 -0.02 0.04 -0.07 -0.04 1.79 1.69 2dnqA12 LYS 73 HG2 -0.02 -0.04 0.10 -0.04 1.46 1.46 2dnqA12 LYS 73 HG3 -0.02 0.03 0.13 -0.04 1.46 1.55 2dnqA12 LYS 73 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.59 2dnqA12 LYS 73 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.63 2dnqA12 LYS 73 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2dnqA12 LYS 73 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 2dnqA12 SER 74 H -0.02 0.20 0.02 -0.55 8.46 8.11 2dnqA12 SER 74 HA -0.01 0.25 0.90 -0.75 4.49 4.87 2dnqA12 SER 74 HB2 -0.02 -0.04 -0.12 -0.04 3.95 3.74 2dnqA12 SER 74 HB3 -0.01 -0.00 0.09 -0.04 3.93 3.96 2dnqA12 LYS 75 H -0.01 0.04 -0.17 -0.55 8.42 7.72 2dnqA12 LYS 75 HA -0.01 0.06 0.37 -0.75 4.32 3.99 2dnqA12 LYS 75 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.87 2dnqA12 LYS 75 HB3 -0.01 0.02 -0.05 -0.04 1.79 1.70 2dnqA12 LYS 75 HG2 -0.01 -0.02 -0.08 -0.04 1.46 1.31 2dnqA12 LYS 75 HG3 -0.01 0.01 0.05 -0.04 1.46 1.48 2dnqA12 LYS 75 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2dnqA12 LYS 75 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.63 2dnqA12 LYS 75 HE2 -0.01 0.17 -0.06 -0.04 2.99 3.05 2dnqA12 LYS 75 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2dnqA12 ALA 76 H -0.01 0.17 0.06 -0.55 8.40 8.08 2dnqA12 ALA 76 HA -0.01 0.04 0.53 -0.75 4.34 4.15 2dnqA12 ALA 76 HB3 -0.01 0.02 -0.04 -0.04 1.41 1.34 2dnqA12 SER 77 H -0.00 0.19 -0.02 -0.55 8.46 8.09 2dnqA12 SER 77 HA -0.00 0.04 0.52 -0.75 4.49 4.28 2dnqA12 SER 77 HB2 -0.00 0.08 -0.01 -0.04 3.95 3.98 2dnqA12 SER 77 HB3 -0.00 0.08 -0.22 -0.04 3.93 3.75 2dnqA12 SER 78 H -0.00 0.13 0.07 -0.55 8.46 8.12 2dnqA12 SER 78 HA -0.00 0.00 0.50 -0.75 4.49 4.24 2dnqA12 SER 78 HB2 -0.00 0.02 0.08 -0.04 3.95 4.01 2dnqA12 SER 78 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.99 2dnqA12 GLY 79 H -0.00 0.16 0.27 -0.55 8.43 8.31 2dnqA12 GLY 79 HA2 -0.00 -0.03 0.41 -0.51 4.01 3.87 2dnqA12 GLY 79 HA3 -0.00 0.16 0.74 -0.51 4.01 4.39 2dnqA12 PRO 80 HA -0.00 0.10 0.46 -0.51 4.44 4.49 2dnqA12 PRO 80 HB2 -0.00 0.13 0.06 -0.04 2.28 2.43 2dnqA12 PRO 80 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 2dnqA12 PRO 80 HG2 -0.00 0.04 -0.04 -0.04 2.03 1.99 2dnqA12 PRO 80 HG3 -0.00 0.02 0.06 -0.04 2.03 2.06 2dnqA12 PRO 80 HD2 -0.00 0.09 0.18 -0.04 3.68 3.91 2dnqA12 PRO 80 HD3 -0.00 0.07 0.19 -0.04 3.65 3.87 2dnqA12 SER 81 H -0.00 0.14 0.14 -0.55 8.46 8.19 2dnqA12 SER 81 HA -0.00 0.17 0.80 -0.75 4.49 4.70 2dnqA12 SER 81 HB2 -0.00 0.06 0.01 -0.04 3.95 3.98 2dnqA12 SER 81 HB3 -0.00 0.05 -0.02 -0.04 3.93 3.91 2dnqA12 SER 82 H -0.00 0.07 0.14 -0.55 8.46 8.11 2dnqA12 SER 82 HA -0.00 0.22 0.75 -0.75 4.49 4.70 2dnqA12 SER 82 HB2 -0.00 0.06 0.03 -0.04 3.95 3.99 2dnqA12 SER 82 HB3 -0.00 -0.09 0.12 -0.04 3.93 3.91 2dnqA12 GLY 83 H -0.00 0.01 0.04 -0.55 8.43 7.93 2dnqA12 GLY 83 HA2 -0.00 0.08 0.10 -0.51 4.01 3.68 2dnqA12 GLY 83 HA3 -0.00 0.22 0.48 -0.51 4.01 4.20