============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 11 1.040 30.651 5.446 46.928 -99.200 -91.000 TRP6 11 1.020 29.585 6.662 48.654 -99.200 -91.000 HIS 16 0.900 28.495 13.064 36.294 -99.200 -91.000 TYR 22 0.840 24.373 -6.767 48.789 -99.200 -91.000 HIS 41 0.900 23.941 14.683 37.605 -99.200 -91.000 HIS 47 0.900 24.364 18.025 34.343 -99.200 -91.000 HIS 48 0.900 17.493 15.333 32.173 -99.200 -91.000 TYR 51 0.840 19.649 4.570 31.001 -99.200 -91.000 TYR 55 0.840 22.712 -4.521 32.876 -99.200 -91.000 PHE 56 1.000 23.046 -12.284 40.642 -99.200 -91.000 PHE 63 1.000 25.868 -17.071 28.001 -99.200 -91.000 TYR 65 0.840 20.516 -14.681 33.992 -99.200 -91.000 PHE 72 1.000 16.294 7.501 38.010 -99.200 -91.000 HIS 75 0.900 14.760 14.384 34.174 -99.200 -91.000 TYR 88 0.840 12.631 19.856 38.905 -99.200 -91.000 TYR 94 0.840 14.999 1.979 47.444 -99.200 -91.000 PHE 95 1.000 17.013 -1.614 39.990 -99.200 -91.000 TYR 106 0.840 28.849 -6.761 36.560 -99.200 -91.000 TYR 110 0.840 22.671 8.865 28.405 -99.200 -91.000 HIS 114 0.900 28.410 15.980 32.812 -99.200 -91.000 TRP 117 1.040 29.021 8.898 34.360 -99.200 -91.000 TRP6 117 1.020 31.103 9.510 35.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqiB1 MET 1 HA -0.02 -0.02 0.20 -0.75 4.52 3.92 1dqiB1 MET 1 HB2 -0.03 -0.03 -0.01 -0.04 2.15 2.04 1dqiB1 MET 1 HB3 -0.03 -0.07 0.05 -0.04 2.03 1.94 1dqiB1 MET 1 HG2 -0.02 0.03 0.05 -0.04 2.63 2.65 1dqiB1 MET 1 HG3 -0.02 0.03 0.02 -0.04 2.56 2.54 1dqiB1 MET 1 HE3 -0.02 0.00 0.00 -0.04 2.10 2.04 1dqiB1 ILE 2 H -0.03 0.14 0.09 -0.55 8.25 7.90 1dqiB1 ILE 2 HA -0.03 0.14 0.36 -0.75 4.18 3.90 1dqiB1 ILE 2 HB -0.03 0.02 0.11 -0.04 1.89 1.95 1dqiB1 ILE 2 HG12 -0.02 0.00 -0.05 -0.04 1.49 1.38 1dqiB1 ILE 2 HG13 -0.02 0.02 0.09 -0.04 1.21 1.26 1dqiB1 ILE 2 HG23 -0.04 -0.00 -0.14 -0.04 0.93 0.70 1dqiB1 ILE 2 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.82 1dqiB1 SER 3 H -0.04 0.09 -0.29 -0.55 8.46 7.68 1dqiB1 SER 3 HA -0.05 0.06 0.37 -0.75 4.49 4.11 1dqiB1 SER 3 HB2 -0.04 0.05 0.06 -0.04 3.95 3.98 1dqiB1 SER 3 HB3 -0.04 -0.03 0.05 -0.04 3.93 3.87 1dqiB1 GLU 4 H -0.04 0.42 -0.51 -0.55 8.60 7.92 1dqiB1 GLU 4 HA -0.05 0.09 0.47 -0.75 4.29 4.05 1dqiB1 GLU 4 HB2 -0.03 -0.05 0.13 -0.04 2.09 2.09 1dqiB1 GLU 4 HB3 -0.03 0.01 0.09 -0.04 1.99 2.01 1dqiB1 GLU 4 HG2 -0.03 0.02 -0.10 -0.04 2.34 2.19 1dqiB1 GLU 4 HG3 -0.03 -0.08 -0.17 -0.04 2.34 2.02 1dqiB1 THR 5 H -0.06 0.46 -0.37 -0.55 8.28 7.77 1dqiB1 THR 5 HA -0.08 0.19 0.89 -0.75 4.39 4.63 1dqiB1 THR 5 HB -0.03 -0.08 0.16 -0.04 4.32 4.33 1dqiB1 THR 5 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.05 1dqiB1 ILE 6 H -0.09 0.23 -0.16 -0.55 8.25 7.68 1dqiB1 ILE 6 HA -0.20 0.21 0.84 -0.75 4.18 4.28 1dqiB1 ILE 6 HB -0.07 0.03 0.11 -0.04 1.89 1.91 1dqiB1 ILE 6 HG12 -0.02 -0.01 -0.14 -0.04 1.49 1.28 1dqiB1 ILE 6 HG13 -0.05 0.09 -0.09 -0.04 1.21 1.12 1dqiB1 ILE 6 HG23 -0.03 -0.01 -0.27 -0.04 0.93 0.57 1dqiB1 ILE 6 HD13 -0.03 -0.04 -0.13 -0.04 0.88 0.64 1dqiB1 ARG 7 H -0.60 0.64 0.37 -0.55 8.46 8.31 1dqiB1 ARG 7 HA -0.29 0.17 0.95 -0.75 4.34 4.42 1dqiB1 ARG 7 HB2 -2.25 0.08 0.16 -0.04 1.90 -0.15 1dqiB1 ARG 7 HB3 -0.93 -0.02 0.09 -0.04 1.80 0.90 1dqiB1 ARG 7 HG2 -0.37 -0.01 -0.04 -0.04 1.67 1.22 1dqiB1 ARG 7 HG3 -0.55 0.05 -0.23 -0.04 1.67 0.91 1dqiB1 ARG 7 HD2 -0.80 0.10 0.01 -0.04 3.22 2.48 1dqiB1 ARG 7 HD3 -0.51 -0.07 0.01 -0.04 3.22 2.60 1dqiB1 SER 8 H -0.04 0.26 0.26 -0.55 8.46 8.39 1dqiB1 SER 8 HA 0.28 0.21 0.85 -0.75 4.49 5.07 1dqiB1 SER 8 HB2 0.13 -0.05 0.17 -0.04 3.95 4.15 1dqiB1 SER 8 HB3 0.09 0.04 -0.08 -0.04 3.93 3.94 1dqiB1 GLY 9 H 0.20 0.29 0.25 -0.55 8.43 8.63 1dqiB1 GLY 9 HA2 0.12 0.06 0.31 -0.51 4.01 4.00 1dqiB1 GLY 9 HA3 0.20 0.14 0.62 -0.51 4.01 4.46 1dqiB1 ASP 10 H 0.08 0.21 0.11 -0.55 8.40 8.25 1dqiB1 ASP 10 HA 0.04 0.09 0.67 -0.75 4.63 4.68 1dqiB1 ASP 10 HB2 -0.01 0.03 0.14 -0.04 2.71 2.83 1dqiB1 ASP 10 HB3 -0.11 0.06 -0.08 -0.04 2.70 2.53 1dqiB1 TRP 11 H 0.25 0.25 0.21 -0.55 7.97 8.13 1dqiB1 TRP 11 HA -0.00 -0.01 0.40 -0.75 4.62 4.25 1dqiB1 TRP 11 HB2 -0.00 0.03 0.05 -0.04 3.23 3.26 1dqiB1 TRP 11 HB3 0.03 0.11 0.06 -0.04 3.23 3.39 1dqiB1 TRP 11 HD1 0.03 0.06 0.13 -0.04 7.22 7.39 1dqiB1 TRP 11 HE1 0.01 0.04 0.05 -0.04 10.20 10.26 1dqiB1 TRP 11 HE3 -0.02 -0.14 -0.22 -0.04 7.59 7.17 1dqiB1 TRP 11 HZ2 -0.01 0.04 -0.01 -0.04 7.44 7.42 1dqiB1 TRP 11 HZ3 -0.02 -0.01 -0.09 -0.04 7.13 6.97 1dqiB1 TRP 11 HH2 -0.01 0.05 -0.05 -0.04 7.19 7.14 1dqiB1 LYS 12 H -1.07 0.08 -0.17 -0.55 8.42 6.72 1dqiB1 LYS 12 HA -0.96 0.06 0.46 -0.75 4.32 3.13 1dqiB1 LYS 12 HB2 -1.52 -0.03 0.12 -0.04 1.87 0.41 1dqiB1 LYS 12 HB3 -0.58 0.02 0.19 -0.04 1.79 1.38 1dqiB1 LYS 12 HG2 -0.48 0.05 -0.01 -0.04 1.46 0.97 1dqiB1 LYS 12 HG3 -0.75 0.00 0.03 -0.04 1.46 0.70 1dqiB1 LYS 12 HD2 -0.25 0.01 0.02 -0.04 1.69 1.43 1dqiB1 LYS 12 HD3 -0.31 -0.02 0.06 -0.04 1.68 1.37 1dqiB1 LYS 12 HE2 -0.21 0.03 -0.06 -0.04 2.99 2.71 1dqiB1 LYS 12 HE3 -0.15 0.01 -0.01 -0.04 2.99 2.81 1dqiB1 GLY 13 H -0.11 0.35 0.34 -0.55 8.43 8.46 1dqiB1 GLY 13 HA2 -0.09 0.01 0.30 -0.51 4.01 3.72 1dqiB1 GLY 13 HA3 -0.11 0.16 0.79 -0.51 4.01 4.34 1dqiB1 GLU 14 H -0.01 0.26 0.09 -0.55 8.60 8.39 1dqiB1 GLU 14 HA -0.04 0.26 0.88 -0.75 4.29 4.64 1dqiB1 GLU 14 HB2 0.04 0.03 0.13 -0.04 2.09 2.26 1dqiB1 GLU 14 HB3 -0.06 -0.43 0.25 -0.04 1.99 1.71 1dqiB1 GLU 14 HG2 0.03 0.03 -0.01 -0.04 2.34 2.34 1dqiB1 GLU 14 HG3 0.01 0.07 -0.22 -0.04 2.34 2.17 1dqiB1 LYS 15 H -0.17 -0.07 0.21 -0.55 8.42 7.84 1dqiB1 LYS 15 HA -0.09 0.04 0.54 -0.75 4.32 4.06 1dqiB1 LYS 15 HB2 -0.16 0.03 0.05 -0.04 1.87 1.75 1dqiB1 LYS 15 HB3 -0.12 0.18 -0.16 -0.04 1.79 1.65 1dqiB1 LYS 15 HG2 -0.18 -0.01 -0.22 -0.04 1.46 1.02 1dqiB1 LYS 15 HG3 -0.46 -0.05 -0.19 -0.04 1.46 0.71 1dqiB1 LYS 15 HD2 -0.47 -0.04 -0.05 -0.04 1.69 1.09 1dqiB1 LYS 15 HD3 -0.25 0.14 -0.11 -0.04 1.68 1.43 1dqiB1 LYS 15 HE2 -0.12 -0.01 -0.08 -0.04 2.99 2.73 1dqiB1 LYS 15 HE3 -0.14 -0.03 -0.05 -0.04 2.99 2.73 1dqiB1 HIS 16 H -0.27 -0.18 0.20 -0.55 8.41 7.61 1dqiB1 HIS 16 HA -0.52 0.27 0.92 -0.75 4.63 4.54 1dqiB1 HIS 16 HB2 -1.61 -0.08 0.04 -0.04 3.26 1.56 1dqiB1 HIS 16 HB3 -3.22 0.08 -0.10 -0.04 3.20 -0.08 1dqiB1 HIS 16 HD2 -0.43 -0.02 0.00 -0.04 6.97 6.48 1dqiB1 HIS 16 HE1 -0.40 0.01 -0.05 -0.04 7.75 7.26 1dqiB1 VAL 17 H -0.14 -0.14 0.07 -0.55 8.24 7.48 1dqiB1 VAL 17 HA 0.22 0.19 0.39 -0.75 4.13 4.18 1dqiB1 VAL 17 HB 0.20 -0.16 -0.02 -0.04 2.12 2.10 1dqiB1 VAL 17 HG13 0.23 0.10 -0.14 -0.04 0.97 1.11 1dqiB1 VAL 17 HG23 0.33 -0.01 -0.17 -0.04 0.95 1.06 1dqiB1 PRO 18 HA 0.01 0.17 0.35 -0.51 4.44 4.46 1dqiB1 PRO 18 HB2 0.09 -0.02 -0.22 -0.04 2.28 2.09 1dqiB1 PRO 18 HB3 0.11 0.03 -0.13 -0.04 2.02 1.99 1dqiB1 PRO 18 HG2 0.15 -0.04 -0.17 -0.04 2.03 1.93 1dqiB1 PRO 18 HG3 0.19 0.05 -0.24 -0.04 2.03 1.99 1dqiB1 PRO 18 HD2 0.25 0.15 -0.02 -0.04 3.68 4.01 1dqiB1 PRO 18 HD3 0.23 0.25 0.08 -0.04 3.65 4.16 1dqiB1 VAL 19 H -0.11 0.73 0.36 -0.55 8.24 8.67 1dqiB1 VAL 19 HA -0.27 0.09 0.79 -0.75 4.13 3.99 1dqiB1 VAL 19 HB -0.41 0.00 0.15 -0.04 2.12 1.82 1dqiB1 VAL 19 HG13 -0.98 0.00 -0.16 -0.04 0.97 -0.20 1dqiB1 VAL 19 HG23 -0.58 0.01 0.01 -0.04 0.95 0.35 1dqiB1 ILE 20 H -0.13 0.16 0.13 -0.55 8.25 7.85 1dqiB1 ILE 20 HA -0.04 0.32 0.96 -0.75 4.18 4.66 1dqiB1 ILE 20 HB 0.01 -0.04 -0.04 -0.04 1.89 1.79 1dqiB1 ILE 20 HG12 0.04 0.03 -0.28 -0.04 1.49 1.23 1dqiB1 ILE 20 HG13 0.01 0.01 -0.31 -0.04 1.21 0.88 1dqiB1 ILE 20 HG23 0.06 -0.01 -0.27 -0.04 0.93 0.68 1dqiB1 ILE 20 HD13 0.05 -0.03 -0.35 -0.04 0.88 0.52 1dqiB1 GLU 21 H -0.03 0.69 0.36 -0.55 8.60 9.08 1dqiB1 GLU 21 HA -0.09 0.11 0.81 -0.75 4.29 4.37 1dqiB1 GLU 21 HB2 -0.09 0.00 0.04 -0.04 2.09 2.00 1dqiB1 GLU 21 HB3 -0.10 0.01 0.04 -0.04 1.99 1.90 1dqiB1 GLU 21 HG2 -0.16 0.04 -0.08 -0.04 2.34 2.10 1dqiB1 GLU 21 HG3 -0.22 -0.06 -0.60 -0.04 2.34 1.43 1dqiB1 TYR 22 H -0.32 0.25 0.22 -0.55 8.29 7.89 1dqiB1 TYR 22 HA 0.01 0.34 0.95 -0.75 4.56 5.10 1dqiB1 TYR 22 HB2 -0.01 0.02 -0.09 -0.04 3.06 2.94 1dqiB1 TYR 22 HB3 -0.02 -0.02 -0.27 -0.04 2.98 2.62 1dqiB1 TYR 22 HD2 -0.02 -0.02 -0.35 -0.04 7.15 6.72 1dqiB1 TYR 22 HE2 -0.01 0.06 -0.06 -0.04 6.85 6.79 1dqiB1 GLU 23 H 0.19 0.55 0.26 -0.55 8.60 9.05 1dqiB1 GLU 23 HA 0.03 0.09 0.79 -0.75 4.29 4.45 1dqiB1 GLU 23 HB2 0.01 0.06 -0.02 -0.04 2.09 2.09 1dqiB1 GLU 23 HB3 0.06 0.00 0.06 -0.04 1.99 2.07 1dqiB1 GLU 23 HG2 0.05 -0.05 -0.31 -0.04 2.34 1.98 1dqiB1 GLU 23 HG3 0.03 0.05 -0.09 -0.04 2.34 2.28 1dqiB1 ARG 24 H 0.12 0.16 0.13 -0.55 8.46 8.32 1dqiB1 ARG 24 HA 0.07 0.21 0.94 -0.75 4.34 4.81 1dqiB1 ARG 24 HB2 0.15 -0.08 0.04 -0.04 1.90 1.97 1dqiB1 ARG 24 HB3 0.08 -0.03 0.15 -0.04 1.80 1.96 1dqiB1 ARG 24 HG2 0.03 -0.03 -0.14 -0.04 1.67 1.48 1dqiB1 ARG 24 HG3 0.02 0.18 -0.10 -0.04 1.67 1.73 1dqiB1 ARG 24 HD2 0.01 -0.13 -0.09 -0.04 3.22 2.96 1dqiB1 ARG 24 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.13 1dqiB1 GLU 25 H 0.03 0.91 0.24 -0.55 8.60 9.23 1dqiB1 GLU 25 HA 0.02 0.13 0.90 -0.75 4.29 4.59 1dqiB1 GLU 25 HB2 0.02 -0.02 0.15 -0.04 2.09 2.20 1dqiB1 GLU 25 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 1dqiB1 GLU 25 HG2 0.02 0.04 -0.11 -0.04 2.34 2.25 1dqiB1 GLU 25 HG3 0.03 -0.02 -0.46 -0.04 2.34 1.85 1dqiB1 GLY 26 H 0.02 0.19 0.03 -0.55 8.43 8.12 1dqiB1 GLY 26 HA2 0.01 0.05 0.34 -0.51 4.01 3.91 1dqiB1 GLY 26 HA3 0.01 0.00 0.51 -0.51 4.01 4.02 1dqiB1 GLU 27 H 0.01 0.13 0.25 -0.55 8.60 8.44 1dqiB1 GLU 27 HA 0.00 0.21 0.60 -0.75 4.29 4.35 1dqiB1 GLU 27 HB2 0.00 -0.04 0.07 -0.04 2.09 2.08 1dqiB1 GLU 27 HB3 0.00 -0.01 0.04 -0.04 1.99 1.98 1dqiB1 GLU 27 HG2 0.00 -0.04 0.10 -0.04 2.34 2.36 1dqiB1 GLU 27 HG3 0.00 0.05 -0.10 -0.04 2.34 2.25 1dqiB1 LEU 28 H 0.00 0.45 -0.21 -0.55 8.37 8.07 1dqiB1 LEU 28 HA -0.01 0.24 0.99 -0.75 4.35 4.82 1dqiB1 LEU 28 HB2 0.01 0.10 0.17 -0.04 1.64 1.88 1dqiB1 LEU 28 HB3 0.01 -0.06 -0.06 -0.04 1.64 1.50 1dqiB1 LEU 28 HG 0.01 -0.02 -0.10 -0.04 1.64 1.48 1dqiB1 LEU 28 HD13 0.00 0.02 -0.17 -0.04 0.93 0.73 1dqiB1 LEU 28 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1dqiB1 VAL 29 H -0.02 0.80 0.32 -0.55 8.24 8.79 1dqiB1 VAL 29 HA 0.02 0.14 0.93 -0.75 4.13 4.46 1dqiB1 VAL 29 HB -0.12 -0.01 0.13 -0.04 2.12 2.07 1dqiB1 VAL 29 HG13 -0.17 -0.03 -0.26 -0.04 0.97 0.47 1dqiB1 VAL 29 HG23 -0.12 0.01 -0.24 -0.04 0.95 0.57 1dqiB1 LYS 30 H 0.08 0.63 0.25 -0.55 8.42 8.83 1dqiB1 LYS 30 HA 0.10 0.19 0.94 -0.75 4.32 4.80 1dqiB1 LYS 30 HB2 0.09 0.03 0.22 -0.04 1.87 2.17 1dqiB1 LYS 30 HB3 0.13 0.02 -0.00 -0.04 1.79 1.89 1dqiB1 LYS 30 HG2 0.05 0.01 -0.03 -0.04 1.46 1.44 1dqiB1 LYS 30 HG3 0.05 -0.07 -0.14 -0.04 1.46 1.25 1dqiB1 LYS 30 HD2 0.04 0.04 -0.03 -0.04 1.69 1.71 1dqiB1 LYS 30 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.63 1dqiB1 LYS 30 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.88 1dqiB1 LYS 30 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 1dqiB1 VAL 31 H 0.18 0.76 0.40 -0.55 8.24 9.02 1dqiB1 VAL 31 HA 0.15 0.25 1.18 -0.75 4.13 4.95 1dqiB1 VAL 31 HB 0.21 -0.06 0.05 -0.04 2.12 2.28 1dqiB1 VAL 31 HG13 0.08 0.00 -0.23 -0.04 0.97 0.78 1dqiB1 VAL 31 HG23 -0.01 0.01 -0.24 -0.04 0.95 0.67 1dqiB1 LYS 32 H 0.04 0.91 0.41 -0.55 8.42 9.22 1dqiB1 LYS 32 HA -0.34 0.29 1.10 -0.75 4.32 4.61 1dqiB1 LYS 32 HB2 -0.25 -0.04 -0.09 -0.04 1.87 1.45 1dqiB1 LYS 32 HB3 -0.13 -0.04 0.09 -0.04 1.79 1.66 1dqiB1 LYS 32 HG2 -0.32 0.02 -0.33 -0.04 1.46 0.78 1dqiB1 LYS 32 HG3 -1.04 0.02 -0.10 -0.04 1.46 0.30 1dqiB1 LYS 32 HD2 -0.05 -0.02 -0.11 -0.04 1.69 1.47 1dqiB1 LYS 32 HD3 -0.12 -0.04 -0.12 -0.04 1.68 1.36 1dqiB1 LYS 32 HE2 -0.15 -0.01 -0.18 -0.04 2.99 2.62 1dqiB1 LYS 32 HE3 -0.15 0.01 -0.14 -0.04 2.99 2.67 1dqiB1 VAL 33 H -0.09 0.84 0.34 -0.55 8.24 8.77 1dqiB1 VAL 33 HA -0.04 0.47 1.07 -0.75 4.13 4.88 1dqiB1 VAL 33 HB 0.24 -0.05 -0.05 -0.04 2.12 2.22 1dqiB1 VAL 33 HG13 0.09 -0.01 -0.30 -0.04 0.97 0.72 1dqiB1 VAL 33 HG23 0.15 -0.01 -0.34 -0.04 0.95 0.71 1dqiB1 GLN 34 H -0.09 0.41 0.27 -0.55 8.47 8.52 1dqiB1 GLN 34 HA -0.05 0.30 0.83 -0.75 4.36 4.68 1dqiB1 GLN 34 HB2 -0.11 0.15 -0.01 -0.04 2.15 2.14 1dqiB1 GLN 34 HB3 -0.13 -0.03 -0.24 -0.04 2.02 1.58 1dqiB1 GLN 34 HG2 -0.18 0.00 -0.04 -0.04 2.40 2.14 1dqiB1 GLN 34 HG3 -0.13 -0.10 -0.34 -0.04 2.39 1.77 1dqiB1 GLN 34 HE21 -0.07 0.01 -0.15 -0.04 6.97 6.72 1dqiB1 GLN 34 HE22 -0.09 0.10 -0.25 -0.04 7.69 7.41 1dqiB1 VAL 35 H -0.11 0.58 0.22 -0.55 8.24 8.39 1dqiB1 VAL 35 HA -0.07 0.11 0.68 -0.75 4.13 4.10 1dqiB1 VAL 35 HB -0.14 0.02 0.11 -0.04 2.12 2.07 1dqiB1 VAL 35 HG13 -0.23 -0.03 -0.24 -0.04 0.97 0.42 1dqiB1 VAL 35 HG23 -0.02 -0.00 -0.21 -0.04 0.95 0.67 1dqiB1 GLY 36 H -0.04 0.05 -0.03 -0.55 8.43 7.86 1dqiB1 GLY 36 HA2 -0.03 0.32 0.29 -0.51 4.01 4.07 1dqiB1 GLY 36 HA3 -0.04 -0.01 0.70 -0.51 4.01 4.15 1dqiB1 LYS 37 H 0.03 -0.01 -0.10 -0.55 8.42 7.78 1dqiB1 LYS 37 HA -0.01 0.13 0.26 -0.75 4.32 3.93 1dqiB1 LYS 37 HB2 -0.03 -0.05 0.06 -0.04 1.87 1.82 1dqiB1 LYS 37 HB3 0.18 0.01 -0.06 -0.04 1.79 1.88 1dqiB1 LYS 37 HG2 -0.12 0.05 -0.12 -0.04 1.46 1.23 1dqiB1 LYS 37 HG3 -0.32 0.00 -0.08 -0.04 1.46 1.02 1dqiB1 LYS 37 HD2 -0.02 0.02 -0.14 -0.04 1.69 1.52 1dqiB1 LYS 37 HD3 -0.13 0.02 -0.10 -0.04 1.68 1.42 1dqiB1 LYS 37 HE2 -0.56 0.02 -0.11 -0.04 2.99 2.30 1dqiB1 LYS 37 HE3 -1.36 -0.05 -0.08 -0.04 2.99 1.46 1dqiB1 GLU 38 H 0.29 0.01 -0.02 -0.55 8.60 8.34 1dqiB1 GLU 38 HA 0.12 0.09 0.44 -0.75 4.29 4.19 1dqiB1 GLU 38 HB2 0.17 -0.07 0.11 -0.04 2.09 2.26 1dqiB1 GLU 38 HB3 0.08 -0.01 0.20 -0.04 1.99 2.22 1dqiB1 GLU 38 HG2 -0.07 -0.06 -0.05 -0.04 2.34 2.12 1dqiB1 GLU 38 HG3 -0.01 0.09 -0.22 -0.04 2.34 2.16 1dqiB1 ILE 39 H 0.04 0.11 -0.05 -0.55 8.25 7.79 1dqiB1 ILE 39 HA -0.02 0.23 0.84 -0.75 4.18 4.48 1dqiB1 ILE 39 HB -0.05 0.18 0.08 -0.04 1.89 2.05 1dqiB1 ILE 39 HG12 -0.03 0.02 -0.12 -0.04 1.49 1.32 1dqiB1 ILE 39 HG13 -0.02 -0.21 -0.29 -0.04 1.21 0.65 1dqiB1 ILE 39 HG23 -0.06 0.02 -0.16 -0.04 0.93 0.68 1dqiB1 ILE 39 HD13 -0.04 -0.01 -0.24 -0.04 0.88 0.54 1dqiB1 PRO 40 HA -0.04 0.10 0.50 -0.51 4.44 4.49 1dqiB1 PRO 40 HB2 -0.06 -0.05 0.00 -0.04 2.28 2.13 1dqiB1 PRO 40 HB3 -0.05 0.03 0.05 -0.04 2.02 2.01 1dqiB1 PRO 40 HG2 -0.04 -0.04 0.05 -0.04 2.03 1.96 1dqiB1 PRO 40 HG3 -0.03 0.12 0.02 -0.04 2.03 2.10 1dqiB1 PRO 40 HD2 -0.04 0.02 0.16 -0.04 3.68 3.77 1dqiB1 PRO 40 HD3 -0.02 0.36 0.12 -0.04 3.65 4.07 1dqiB1 HIS 41 H -0.01 0.12 0.23 -0.55 8.41 8.21 1dqiB1 HIS 41 HA -0.22 0.08 0.57 -0.75 4.63 4.30 1dqiB1 HIS 41 HB2 -0.24 0.13 0.13 -0.04 3.26 3.24 1dqiB1 HIS 41 HB3 -0.17 -0.04 0.08 -0.04 3.20 3.02 1dqiB1 HIS 41 HD2 -0.82 0.11 0.01 -0.04 6.97 6.22 1dqiB1 HIS 41 HE1 -0.43 -0.17 -0.22 -0.04 7.75 6.88 1dqiB1 PRO 42 HA -0.16 0.04 0.39 -0.51 4.44 4.20 1dqiB1 PRO 42 HB2 -0.45 0.02 -0.01 -0.04 2.28 1.81 1dqiB1 PRO 42 HB3 -0.16 -0.02 0.08 -0.04 2.02 1.88 1dqiB1 PRO 42 HG2 -0.35 -0.01 0.04 -0.04 2.03 1.66 1dqiB1 PRO 42 HG3 -0.23 0.07 0.06 -0.04 2.03 1.88 1dqiB1 PRO 42 HD2 -1.85 0.03 0.15 -0.04 3.68 1.97 1dqiB1 PRO 42 HD3 -0.57 0.19 0.22 -0.04 3.65 3.44 1dqiB1 ASN 43 H -0.07 0.11 0.03 -0.55 8.53 8.05 1dqiB1 ASN 43 HA 0.15 0.16 0.91 -0.75 4.76 5.23 1dqiB1 ASN 43 HB2 0.03 0.10 -0.02 -0.04 2.88 2.96 1dqiB1 ASN 43 HB3 -0.03 -0.07 0.19 -0.04 2.79 2.83 1dqiB1 ASN 43 HD21 0.17 0.18 -0.13 -0.04 7.03 7.20 1dqiB1 ASN 43 HD22 0.06 -0.08 -0.19 -0.04 7.74 7.50 1dqiB1 THR 44 H 0.14 0.77 0.11 -0.55 8.28 8.75 1dqiB1 THR 44 HA 0.26 0.22 0.93 -0.75 4.39 5.05 1dqiB1 THR 44 HB 0.13 -0.08 0.17 -0.04 4.32 4.49 1dqiB1 THR 44 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 1dqiB1 THR 45 H 0.20 0.08 0.21 -0.55 8.28 8.22 1dqiB1 THR 45 HA 0.22 0.14 0.46 -0.75 4.39 4.45 1dqiB1 THR 45 HB 0.11 -0.01 0.13 -0.04 4.32 4.51 1dqiB1 THR 45 HG23 0.10 0.01 0.01 -0.04 1.22 1.30 1dqiB1 GLU 46 H 0.14 -0.02 -0.21 -0.55 8.60 7.96 1dqiB1 GLU 46 HA 0.07 0.19 0.58 -0.75 4.29 4.37 1dqiB1 GLU 46 HB2 0.07 -0.02 0.01 -0.04 2.09 2.10 1dqiB1 GLU 46 HB3 0.03 0.05 0.02 -0.04 1.99 2.04 1dqiB1 GLU 46 HG2 0.04 0.05 -0.00 -0.04 2.34 2.38 1dqiB1 GLU 46 HG3 0.06 0.03 -0.07 -0.04 2.34 2.32 1dqiB1 HIS 47 H 0.18 0.06 -0.34 -0.55 8.41 7.76 1dqiB1 HIS 47 HA -0.18 0.09 0.78 -0.75 4.63 4.56 1dqiB1 HIS 47 HB2 -0.06 0.04 -0.27 -0.04 3.26 2.94 1dqiB1 HIS 47 HB3 -0.02 -0.08 0.03 -0.04 3.20 3.09 1dqiB1 HIS 47 HD2 -0.01 -0.10 -0.00 -0.04 6.97 6.81 1dqiB1 HIS 47 HE1 0.11 0.02 -0.04 -0.04 7.75 7.80 1dqiB1 HIS 48 H -0.26 0.13 0.17 -0.55 8.41 7.91 1dqiB1 HIS 48 HA 0.04 0.34 0.66 -0.75 4.63 4.91 1dqiB1 HIS 48 HB2 -0.18 0.11 0.06 -0.04 3.26 3.21 1dqiB1 HIS 48 HB3 -0.05 0.09 -0.12 -0.04 3.20 3.07 1dqiB1 HIS 48 HD2 -0.29 0.02 -0.51 -0.04 6.97 6.15 1dqiB1 HIS 48 HE1 -0.03 0.12 -0.03 -0.04 7.75 7.76 1dqiB1 ILE 49 H 0.08 0.27 0.22 -0.55 8.25 8.26 1dqiB1 ILE 49 HA -0.06 0.07 0.84 -0.75 4.18 4.27 1dqiB1 ILE 49 HB -0.01 0.03 0.19 -0.04 1.89 2.05 1dqiB1 ILE 49 HG12 -0.48 0.04 0.07 -0.04 1.49 1.08 1dqiB1 ILE 49 HG13 -0.31 0.03 0.05 -0.04 1.21 0.93 1dqiB1 ILE 49 HG23 0.15 -0.02 -0.07 -0.04 0.93 0.94 1dqiB1 ILE 49 HD13 -0.55 -0.01 -0.04 -0.04 0.88 0.24 1dqiB1 ARG 50 H 0.08 0.62 0.44 -0.55 8.46 9.04 1dqiB1 ARG 50 HA 0.40 0.23 0.68 -0.75 4.34 4.90 1dqiB1 ARG 50 HB2 0.32 0.01 0.12 -0.04 1.90 2.30 1dqiB1 ARG 50 HB3 0.42 -0.04 0.01 -0.04 1.80 2.15 1dqiB1 ARG 50 HG2 0.19 -0.02 -0.04 -0.04 1.67 1.76 1dqiB1 ARG 50 HG3 0.37 -0.02 -0.07 -0.04 1.67 1.92 1dqiB1 ARG 50 HD2 0.33 -0.03 -0.01 -0.04 3.22 3.47 1dqiB1 ARG 50 HD3 0.39 0.07 -0.03 -0.04 3.22 3.61 1dqiB1 TYR 51 H 0.02 0.22 0.25 -0.55 8.29 8.23 1dqiB1 TYR 51 HA -0.46 0.17 0.63 -0.75 4.56 4.15 1dqiB1 TYR 51 HB2 -0.08 0.06 0.03 -0.04 3.06 3.03 1dqiB1 TYR 51 HB3 -0.02 0.08 -0.15 -0.04 2.98 2.85 1dqiB1 TYR 51 HD2 0.12 0.03 -0.37 -0.04 7.15 6.89 1dqiB1 TYR 51 HE2 0.04 0.02 -0.17 -0.04 6.85 6.70 1dqiB1 ILE 52 H 0.08 0.61 0.33 -0.55 8.25 8.73 1dqiB1 ILE 52 HA 0.30 0.22 0.91 -0.75 4.18 4.86 1dqiB1 ILE 52 HB 0.36 -0.02 -0.00 -0.04 1.89 2.19 1dqiB1 ILE 52 HG12 0.24 0.01 -0.07 -0.04 1.49 1.63 1dqiB1 ILE 52 HG13 0.49 -0.01 -0.43 -0.04 1.21 1.22 1dqiB1 ILE 52 HG23 0.31 -0.02 -0.30 -0.04 0.93 0.88 1dqiB1 ILE 52 HD13 0.24 -0.02 -0.32 -0.04 0.88 0.73 1dqiB1 GLU 53 H 0.29 0.70 0.39 -0.55 8.60 9.43 1dqiB1 GLU 53 HA 0.08 0.20 1.12 -0.75 4.29 4.94 1dqiB1 GLU 53 HB2 0.30 -0.03 0.13 -0.04 2.09 2.45 1dqiB1 GLU 53 HB3 -0.18 0.04 0.09 -0.04 1.99 1.91 1dqiB1 GLU 53 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 1dqiB1 GLU 53 HG3 0.30 -0.04 -0.26 -0.04 2.34 2.30 1dqiB1 LEU 54 H -0.40 0.57 0.33 -0.55 8.37 8.33 1dqiB1 LEU 54 HA -0.11 0.34 1.12 -0.75 4.35 4.94 1dqiB1 LEU 54 HB2 -1.08 0.01 -0.15 -0.04 1.64 0.38 1dqiB1 LEU 54 HB3 -1.14 -0.09 0.05 -0.04 1.64 0.42 1dqiB1 LEU 54 HG -0.22 0.03 -0.23 -0.04 1.64 1.18 1dqiB1 LEU 54 HD13 -0.10 0.04 -0.11 -0.04 0.93 0.73 1dqiB1 LEU 54 HD23 -0.42 -0.01 -0.17 -0.04 0.89 0.24 1dqiB1 TYR 55 H 0.21 0.73 0.43 -0.55 8.29 9.10 1dqiB1 TYR 55 HA 0.09 0.16 1.14 -0.75 4.56 5.20 1dqiB1 TYR 55 HB2 0.16 -0.05 0.04 -0.04 3.06 3.18 1dqiB1 TYR 55 HB3 0.07 0.00 -0.03 -0.04 2.98 2.99 1dqiB1 TYR 55 HD2 0.04 0.06 -0.32 -0.04 7.15 6.90 1dqiB1 TYR 55 HE2 0.04 0.00 -0.14 -0.04 6.85 6.71 1dqiB1 PHE 56 H 0.36 0.71 0.34 -0.55 8.34 9.19 1dqiB1 PHE 56 HA 0.16 0.30 1.02 -0.75 4.62 5.34 1dqiB1 PHE 56 HB2 0.04 -0.00 -0.20 -0.04 3.15 2.95 1dqiB1 PHE 56 HB3 0.13 -0.00 0.05 -0.04 3.06 3.20 1dqiB1 PHE 56 HD2 0.06 0.11 -0.17 -0.04 7.28 7.23 1dqiB1 PHE 56 HE2 0.01 -0.10 -0.36 -0.04 7.38 6.89 1dqiB1 PHE 56 HZ 0.01 -0.00 -0.61 -0.04 7.32 6.67 1dqiB1 LEU 57 H 0.19 0.64 0.21 -0.55 8.37 8.86 1dqiB1 LEU 57 HA -0.20 0.22 0.89 -0.75 4.35 4.51 1dqiB1 LEU 57 HB2 0.10 -0.05 -0.06 -0.04 1.64 1.59 1dqiB1 LEU 57 HB3 0.21 -0.06 0.14 -0.04 1.64 1.90 1dqiB1 LEU 57 HG -0.08 0.12 -0.32 -0.04 1.64 1.31 1dqiB1 LEU 57 HD13 -0.15 0.06 -0.41 -0.04 0.93 0.39 1dqiB1 LEU 57 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.78 1dqiB1 PRO 58 HA -0.46 0.14 0.48 -0.51 4.44 4.09 1dqiB1 PRO 58 HB2 -0.11 0.02 -0.01 -0.04 2.28 2.14 1dqiB1 PRO 58 HB3 -0.12 0.01 0.09 -0.04 2.02 1.96 1dqiB1 PRO 58 HG2 0.04 0.04 0.05 -0.04 2.03 2.11 1dqiB1 PRO 58 HG3 -0.52 0.02 -0.03 -0.04 2.03 1.45 1dqiB1 PRO 58 HD2 -0.25 0.11 0.14 -0.04 3.68 3.64 1dqiB1 PRO 58 HD3 -0.41 0.32 0.06 -0.04 3.65 3.57 1dqiB1 GLU 59 H -0.01 0.68 0.45 -0.55 8.60 9.18 1dqiB1 GLU 59 HA -0.02 -0.01 0.45 -0.75 4.29 3.95 1dqiB1 GLU 59 HB2 0.03 -0.02 -0.02 -0.04 2.09 2.03 1dqiB1 GLU 59 HB3 0.02 -0.01 0.09 -0.04 1.99 2.05 1dqiB1 GLU 59 HG2 -0.00 0.04 -0.17 -0.04 2.34 2.17 1dqiB1 GLU 59 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 1dqiB1 GLY 60 H -0.03 0.12 0.18 -0.55 8.43 8.15 1dqiB1 GLY 60 HA2 -0.03 -0.01 0.35 -0.51 4.01 3.80 1dqiB1 GLY 60 HA3 -0.02 0.07 0.46 -0.51 4.01 4.00 1dqiB1 GLU 61 H -0.08 0.47 -0.36 -0.55 8.60 8.08 1dqiB1 GLU 61 HA -0.08 0.13 0.77 -0.75 4.29 4.35 1dqiB1 GLU 61 HB2 -0.12 0.12 -0.02 -0.04 2.09 2.03 1dqiB1 GLU 61 HB3 -0.08 -0.14 0.10 -0.04 1.99 1.83 1dqiB1 GLU 61 HG2 -0.02 0.01 -0.17 -0.04 2.34 2.11 1dqiB1 GLU 61 HG3 -0.05 0.12 -0.29 -0.04 2.34 2.08 1dqiB1 ASN 62 H -0.22 0.08 0.16 -0.55 8.53 8.00 1dqiB1 ASN 62 HA -0.32 0.23 0.83 -0.75 4.76 4.74 1dqiB1 ASN 62 HB2 -0.96 -0.02 0.06 -0.04 2.88 1.92 1dqiB1 ASN 62 HB3 -0.85 0.00 0.06 -0.04 2.79 1.96 1dqiB1 ASN 62 HD21 -0.14 0.02 -0.11 -0.04 7.03 6.76 1dqiB1 ASN 62 HD22 -0.22 0.07 -0.19 -0.04 7.74 7.36 1dqiB1 PHE 63 H -0.22 0.08 0.04 -0.55 8.34 7.68 1dqiB1 PHE 63 HA -0.17 0.19 1.10 -0.75 4.62 4.99 1dqiB1 PHE 63 HB2 -0.27 -0.02 0.08 -0.04 3.15 2.90 1dqiB1 PHE 63 HB3 -0.21 0.09 0.01 -0.04 3.06 2.92 1dqiB1 PHE 63 HD2 -0.08 0.01 0.00 -0.04 7.28 7.17 1dqiB1 PHE 63 HE2 -0.04 0.01 -0.02 -0.04 7.38 7.28 1dqiB1 PHE 63 HZ -0.03 0.00 -0.03 -0.04 7.32 7.22 1dqiB1 VAL 64 H -0.08 0.12 0.11 -0.55 8.24 7.84 1dqiB1 VAL 64 HA -0.17 0.15 0.52 -0.75 4.13 3.87 1dqiB1 VAL 64 HB -0.15 0.01 -0.00 -0.04 2.12 1.94 1dqiB1 VAL 64 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.70 1dqiB1 VAL 64 HG23 0.03 0.01 -0.24 -0.04 0.95 0.71 1dqiB1 TYR 65 H 0.09 0.59 0.31 -0.55 8.29 8.73 1dqiB1 TYR 65 HA 0.09 0.17 0.95 -0.75 4.56 5.02 1dqiB1 TYR 65 HB2 0.12 0.02 0.16 -0.04 3.06 3.32 1dqiB1 TYR 65 HB3 0.08 0.07 -0.05 -0.04 2.98 3.04 1dqiB1 TYR 65 HD2 0.01 0.00 0.04 -0.04 7.15 7.16 1dqiB1 TYR 65 HE2 0.00 -0.04 0.00 -0.04 6.85 6.77 1dqiB1 GLN 66 H 0.20 0.19 0.13 -0.55 8.47 8.44 1dqiB1 GLN 66 HA -0.25 0.09 0.77 -0.75 4.36 4.23 1dqiB1 GLN 66 HB2 0.10 -0.01 0.06 -0.04 2.15 2.26 1dqiB1 GLN 66 HB3 0.01 0.00 0.13 -0.04 2.02 2.13 1dqiB1 GLN 66 HG2 -0.20 -0.02 -0.22 -0.04 2.40 1.91 1dqiB1 GLN 66 HG3 -0.73 0.05 0.02 -0.04 2.39 1.69 1dqiB1 GLN 66 HE21 -0.02 -0.00 -0.06 -0.04 6.97 6.84 1dqiB1 GLN 66 HE22 -0.03 0.01 -0.08 -0.04 7.69 7.55 1dqiB1 VAL 67 H -0.19 0.58 0.39 -0.55 8.24 8.46 1dqiB1 VAL 67 HA -0.00 0.09 0.59 -0.75 4.13 4.05 1dqiB1 VAL 67 HB -0.26 0.00 -0.06 -0.04 2.12 1.76 1dqiB1 VAL 67 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.69 1dqiB1 VAL 67 HG23 0.05 -0.00 -0.19 -0.04 0.95 0.77 1dqiB1 GLY 68 H -0.27 0.36 0.26 -0.55 8.43 8.24 1dqiB1 GLY 68 HA2 0.04 0.12 0.40 -0.51 4.01 4.05 1dqiB1 GLY 68 HA3 0.26 0.07 0.34 -0.51 4.01 4.16 1dqiB1 ARG 69 H 0.13 0.32 0.19 -0.55 8.46 8.55 1dqiB1 ARG 69 HA 0.12 0.20 0.94 -0.75 4.34 4.84 1dqiB1 ARG 69 HB2 -0.07 0.02 -0.08 -0.04 1.90 1.73 1dqiB1 ARG 69 HB3 -0.03 -0.02 0.05 -0.04 1.80 1.76 1dqiB1 ARG 69 HG2 -0.09 -0.02 -0.38 -0.04 1.67 1.14 1dqiB1 ARG 69 HG3 -0.15 0.02 -0.12 -0.04 1.67 1.38 1dqiB1 ARG 69 HD2 -0.20 -0.00 -0.09 -0.04 3.22 2.89 1dqiB1 ARG 69 HD3 -0.11 -0.01 -0.07 -0.04 3.22 2.99 1dqiB1 VAL 70 H 0.09 0.72 0.31 -0.55 8.24 8.81 1dqiB1 VAL 70 HA -0.11 0.17 1.03 -0.75 4.13 4.47 1dqiB1 VAL 70 HB -0.12 -0.03 0.14 -0.04 2.12 2.07 1dqiB1 VAL 70 HG13 -0.18 0.02 -0.11 -0.04 0.97 0.65 1dqiB1 VAL 70 HG23 -0.33 -0.03 -0.10 -0.04 0.95 0.45 1dqiB1 GLU 71 H -0.16 0.19 0.14 -0.55 8.60 8.23 1dqiB1 GLU 71 HA -0.22 0.22 1.04 -0.75 4.29 4.58 1dqiB1 GLU 71 HB2 -0.05 -0.05 0.11 -0.04 2.09 2.06 1dqiB1 GLU 71 HB3 0.01 0.10 -0.03 -0.04 1.99 2.03 1dqiB1 GLU 71 HG2 -0.04 0.04 -0.10 -0.04 2.34 2.19 1dqiB1 GLU 71 HG3 -0.08 -0.07 -0.16 -0.04 2.34 1.98 1dqiB1 PHE 72 H -0.17 0.66 0.17 -0.55 8.34 8.45 1dqiB1 PHE 72 HA 0.03 0.00 0.70 -0.75 4.62 4.60 1dqiB1 PHE 72 HB2 0.22 0.19 0.15 -0.04 3.15 3.67 1dqiB1 PHE 72 HB3 0.08 0.07 -0.07 -0.04 3.06 3.10 1dqiB1 PHE 72 HD2 0.09 0.06 -0.33 -0.04 7.28 7.05 1dqiB1 PHE 72 HE2 0.05 0.06 -0.31 -0.04 7.38 7.13 1dqiB1 PHE 72 HZ 0.06 -0.03 -0.35 -0.04 7.32 6.96 1dqiB1 THR 73 H 0.03 0.12 0.11 -0.55 8.28 7.99 1dqiB1 THR 73 HA 0.07 0.31 0.91 -0.75 4.39 4.92 1dqiB1 THR 73 HB 0.00 -0.02 0.10 -0.04 4.32 4.36 1dqiB1 THR 73 HG23 0.04 0.02 -0.20 -0.04 1.22 1.04 1dqiB1 ALA 74 H -0.27 0.11 0.02 -0.55 8.40 7.71 1dqiB1 ALA 74 HA -0.24 0.17 0.95 -0.75 4.34 4.46 1dqiB1 ALA 74 HB3 -0.16 0.02 -0.10 -0.04 1.41 1.13 1dqiB1 HIS 75 H -0.21 0.09 0.12 -0.55 8.41 7.87 1dqiB1 HIS 75 HA 0.02 0.23 0.78 -0.75 4.63 4.90 1dqiB1 HIS 75 HB2 -0.18 -0.06 -0.02 -0.04 3.26 2.97 1dqiB1 HIS 75 HB3 -0.03 0.10 -0.22 -0.04 3.20 3.01 1dqiB1 HIS 75 HD2 -0.35 -0.00 -0.22 -0.04 6.97 6.36 1dqiB1 HIS 75 HE1 0.12 0.17 -0.03 -0.04 7.75 7.97 1dqiB1 GLY 76 H -0.56 0.53 0.12 -0.55 8.43 7.98 1dqiB1 GLY 76 HA2 -0.73 -0.09 0.35 -0.51 4.01 3.03 1dqiB1 GLY 76 HA3 -0.28 0.11 0.55 -0.51 4.01 3.88 1dqiB1 GLU 77 H -0.06 0.09 -0.39 -0.55 8.60 7.69 1dqiB1 GLU 77 HA 0.00 0.01 0.48 -0.75 4.29 4.03 1dqiB1 GLU 77 HB2 0.01 0.07 0.01 -0.04 2.09 2.14 1dqiB1 GLU 77 HB3 0.03 0.04 0.09 -0.04 1.99 2.12 1dqiB1 GLU 77 HG2 -0.04 0.00 -0.01 -0.04 2.34 2.25 1dqiB1 GLU 77 HG3 0.01 0.09 -0.01 -0.04 2.34 2.38 1dqiB1 SER 78 H 0.00 0.38 0.22 -0.55 8.46 8.51 1dqiB1 SER 78 HA -0.02 0.13 0.48 -0.75 4.49 4.33 1dqiB1 SER 78 HB2 -0.02 0.07 0.13 -0.04 3.95 4.09 1dqiB1 SER 78 HB3 -0.03 0.02 -0.39 -0.04 3.93 3.49 1dqiB1 VAL 79 H -0.01 0.22 0.14 -0.55 8.24 8.04 1dqiB1 VAL 79 HA 0.00 0.11 0.45 -0.75 4.13 3.94 1dqiB1 VAL 79 HB 0.00 0.05 0.12 -0.04 2.12 2.25 1dqiB1 VAL 79 HG13 0.00 0.01 0.06 -0.04 0.97 0.99 1dqiB1 VAL 79 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90 1dqiB1 ASN 80 H 0.00 -0.02 -0.53 -0.55 8.53 7.43 1dqiB1 ASN 80 HA 0.01 0.17 0.68 -0.75 4.76 4.87 1dqiB1 ASN 80 HB2 0.01 -0.00 -0.05 -0.04 2.88 2.79 1dqiB1 ASN 80 HB3 0.01 0.04 0.09 -0.04 2.79 2.89 1dqiB1 ASN 80 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.96 1dqiB1 ASN 80 HD22 0.00 0.08 -0.03 -0.04 7.74 7.75 1dqiB1 GLY 81 H 0.01 0.39 -0.30 -0.55 8.43 7.98 1dqiB1 GLY 81 HA2 0.02 0.01 0.27 -0.51 4.01 3.81 1dqiB1 GLY 81 HA3 0.02 0.27 0.87 -0.51 4.01 4.66 1dqiB1 PRO 82 HA 0.05 -0.06 0.51 -0.51 4.44 4.42 1dqiB1 PRO 82 HB2 0.07 -0.02 0.01 -0.04 2.28 2.30 1dqiB1 PRO 82 HB3 0.06 0.03 0.10 -0.04 2.02 2.17 1dqiB1 PRO 82 HG2 0.04 0.07 0.07 -0.04 2.03 2.17 1dqiB1 PRO 82 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 1dqiB1 PRO 82 HD2 0.03 0.16 0.22 -0.04 3.68 4.05 1dqiB1 PRO 82 HD3 0.03 0.12 0.16 -0.04 3.65 3.92 1dqiB1 ASN 83 H 0.07 0.03 -0.01 -0.55 8.53 8.07 1dqiB1 ASN 83 HA 0.18 -0.08 0.39 -0.75 4.76 4.49 1dqiB1 ASN 83 HB2 0.09 0.23 -0.01 -0.04 2.88 3.15 1dqiB1 ASN 83 HB3 0.17 0.03 0.20 -0.04 2.79 3.15 1dqiB1 ASN 83 HD21 0.10 -0.14 0.02 -0.04 7.03 6.98 1dqiB1 ASN 83 HD22 0.08 0.17 -0.19 -0.04 7.74 7.76 1dqiB1 THR 84 H 0.01 0.38 -0.01 -0.55 8.28 8.12 1dqiB1 THR 84 HA 0.05 0.25 0.99 -0.75 4.39 4.93 1dqiB1 THR 84 HB 0.02 -0.04 -0.01 -0.04 4.32 4.24 1dqiB1 THR 84 HG23 0.03 0.11 -0.44 -0.04 1.22 0.88 1dqiB1 SER 85 H -0.07 0.46 0.14 -0.55 8.46 8.45 1dqiB1 SER 85 HA -0.03 0.14 0.52 -0.75 4.49 4.36 1dqiB1 SER 85 HB2 -0.09 0.01 0.05 -0.04 3.95 3.89 1dqiB1 SER 85 HB3 -0.09 0.22 -0.19 -0.04 3.93 3.83 1dqiB1 ASP 86 H -0.02 0.06 -0.24 -0.55 8.40 7.65 1dqiB1 ASP 86 HA 0.23 0.02 0.18 -0.75 4.63 4.31 1dqiB1 ASP 86 HB2 0.05 0.02 -0.20 -0.04 2.71 2.55 1dqiB1 ASP 86 HB3 0.02 0.21 0.17 -0.04 2.70 3.07 1dqiB1 VAL 87 H -0.35 -0.03 -0.35 -0.55 8.24 6.97 1dqiB1 VAL 87 HA -0.03 0.24 0.83 -0.75 4.13 4.42 1dqiB1 VAL 87 HB -0.17 -0.10 0.03 -0.04 2.12 1.83 1dqiB1 VAL 87 HG13 -0.08 -0.00 -0.14 -0.04 0.97 0.71 1dqiB1 VAL 87 HG23 -0.05 0.09 -0.22 -0.04 0.95 0.73 1dqiB1 TYR 88 H 0.12 0.33 0.04 -0.55 8.29 8.23 1dqiB1 TYR 88 HA -0.08 0.17 0.61 -0.75 4.56 4.51 1dqiB1 TYR 88 HB2 -0.01 -0.00 -0.05 -0.04 3.06 2.95 1dqiB1 TYR 88 HB3 -0.00 0.14 -0.08 -0.04 2.98 2.99 1dqiB1 TYR 88 HD2 0.03 0.08 -0.26 -0.04 7.15 6.95 1dqiB1 TYR 88 HE2 0.03 -0.00 -0.16 -0.04 6.85 6.68 1dqiB1 THR 89 H -0.07 0.71 0.23 -0.55 8.28 8.61 1dqiB1 THR 89 HA 0.03 0.12 0.90 -0.75 4.39 4.68 1dqiB1 THR 89 HB 0.05 0.02 0.15 -0.04 4.32 4.49 1dqiB1 THR 89 HG23 0.17 0.06 0.03 -0.04 1.22 1.44 1dqiB1 GLU 90 H -0.02 0.12 0.14 -0.55 8.60 8.30 1dqiB1 GLU 90 HA -0.11 0.16 0.50 -0.75 4.29 4.09 1dqiB1 GLU 90 HB2 -0.07 -0.05 0.10 -0.04 2.09 2.03 1dqiB1 GLU 90 HB3 -0.11 0.07 -0.04 -0.04 1.99 1.86 1dqiB1 GLU 90 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1dqiB1 GLU 90 HG3 -0.03 -0.00 -0.00 -0.04 2.34 2.26 1dqiB1 PRO 91 HA -2.43 0.11 0.42 -0.51 4.44 2.04 1dqiB1 PRO 91 HB2 -0.30 -0.12 0.23 -0.04 2.28 2.05 1dqiB1 PRO 91 HB3 -0.44 0.04 0.12 -0.04 2.02 1.70 1dqiB1 PRO 91 HG2 -0.20 0.20 0.20 -0.04 2.03 2.19 1dqiB1 PRO 91 HG3 -0.17 0.03 0.14 -0.04 2.03 1.99 1dqiB1 PRO 91 HD2 -0.17 0.09 0.15 -0.04 3.68 3.71 1dqiB1 PRO 91 HD3 -0.16 0.17 0.25 -0.04 3.65 3.87 1dqiB1 ILE 92 H -0.38 0.64 0.04 -0.55 8.25 8.00 1dqiB1 ILE 92 HA -0.11 0.18 0.93 -0.75 4.18 4.43 1dqiB1 ILE 92 HB -0.03 -0.00 0.03 -0.04 1.89 1.85 1dqiB1 ILE 92 HG12 -0.10 0.01 -0.15 -0.04 1.49 1.22 1dqiB1 ILE 92 HG13 -0.14 -0.06 -0.61 -0.04 1.21 0.36 1dqiB1 ILE 92 HG23 -0.06 -0.02 -0.21 -0.04 0.93 0.60 1dqiB1 ILE 92 HD13 -0.04 -0.00 -0.12 -0.04 0.88 0.68 1dqiB1 ALA 93 H -0.01 0.92 0.31 -0.55 8.40 9.08 1dqiB1 ALA 93 HA 0.02 0.16 1.00 -0.75 4.34 4.77 1dqiB1 ALA 93 HB3 0.08 -0.00 -0.06 -0.04 1.41 1.39 1dqiB1 TYR 94 H -0.15 0.22 0.18 -0.55 8.29 7.99 1dqiB1 TYR 94 HA -0.05 0.37 1.08 -0.75 4.56 5.21 1dqiB1 TYR 94 HB2 -0.11 -0.02 0.08 -0.04 3.06 2.97 1dqiB1 TYR 94 HB3 -0.07 -0.01 -0.07 -0.04 2.98 2.78 1dqiB1 TYR 94 HD2 -0.01 0.02 -0.16 -0.04 7.15 6.96 1dqiB1 TYR 94 HE2 -0.01 -0.00 -0.14 -0.04 6.85 6.66 1dqiB1 PHE 95 H 0.26 0.64 0.32 -0.55 8.34 9.01 1dqiB1 PHE 95 HA 0.06 0.16 0.83 -0.75 4.62 4.92 1dqiB1 PHE 95 HB2 0.02 -0.05 -0.00 -0.04 3.15 3.07 1dqiB1 PHE 95 HB3 0.01 0.04 -0.12 -0.04 3.06 2.94 1dqiB1 PHE 95 HD2 0.01 0.07 -0.24 -0.04 7.28 7.08 1dqiB1 PHE 95 HE2 0.01 -0.06 -0.44 -0.04 7.38 6.85 1dqiB1 PHE 95 HZ 0.03 0.09 -0.33 -0.04 7.32 7.07 1dqiB1 VAL 96 H 0.12 0.23 0.09 -0.55 8.24 8.13 1dqiB1 VAL 96 HA 0.08 0.18 0.97 -0.75 4.13 4.60 1dqiB1 VAL 96 HB 0.04 0.00 0.17 -0.04 2.12 2.29 1dqiB1 VAL 96 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1dqiB1 VAL 96 HG23 0.03 -0.00 -0.10 -0.04 0.95 0.84 1dqiB1 LEU 97 H 0.03 0.82 0.28 -0.55 8.37 8.95 1dqiB1 LEU 97 HA 0.00 0.14 0.87 -0.75 4.35 4.61 1dqiB1 LEU 97 HB2 -0.05 -0.02 -0.09 -0.04 1.64 1.44 1dqiB1 LEU 97 HB3 -0.09 0.09 0.12 -0.04 1.64 1.73 1dqiB1 LEU 97 HG -0.14 -0.01 -0.46 -0.04 1.64 0.99 1dqiB1 LEU 97 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1dqiB1 LEU 97 HD23 -0.46 -0.02 -0.17 -0.04 0.89 0.21 1dqiB1 LYS 98 H -0.01 0.21 0.15 -0.55 8.42 8.21 1dqiB1 LYS 98 HA -0.01 0.32 0.99 -0.75 4.32 4.86 1dqiB1 LYS 98 HB2 -0.00 -0.02 0.03 -0.04 1.87 1.83 1dqiB1 LYS 98 HB3 -0.01 -0.02 0.22 -0.04 1.79 1.94 1dqiB1 LYS 98 HG2 -0.00 -0.04 -0.11 -0.04 1.46 1.27 1dqiB1 LYS 98 HG3 -0.00 0.10 -0.03 -0.04 1.46 1.48 1dqiB1 LYS 98 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 1dqiB1 LYS 98 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1dqiB1 LYS 98 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1dqiB1 LYS 98 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1dqiB1 THR 99 H -0.03 0.62 0.22 -0.55 8.28 8.55 1dqiB1 THR 99 HA 0.02 0.04 0.54 -0.75 4.39 4.23 1dqiB1 THR 99 HB 0.02 0.12 -0.21 -0.04 4.32 4.20 1dqiB1 THR 99 HG23 -0.19 0.03 -0.27 -0.04 1.22 0.75 1dqiB1 LYS 100 H 0.04 0.11 0.16 -0.55 8.42 8.17 1dqiB1 LYS 100 HA 0.01 0.25 0.81 -0.75 4.32 4.65 1dqiB1 LYS 100 HB2 0.03 -0.03 0.06 -0.04 1.87 1.89 1dqiB1 LYS 100 HB3 0.02 0.02 0.12 -0.04 1.79 1.91 1dqiB1 LYS 100 HG2 0.01 0.09 -0.03 -0.04 1.46 1.49 1dqiB1 LYS 100 HG3 0.01 -0.05 -0.12 -0.04 1.46 1.26 1dqiB1 LYS 100 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1dqiB1 LYS 100 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 1dqiB1 LYS 100 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.89 1dqiB1 LYS 100 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1dqiB1 LYS 101 H 0.10 -0.07 -0.03 -0.55 8.42 7.86 1dqiB1 LYS 101 HA 0.09 0.13 0.60 -0.75 4.32 4.39 1dqiB1 LYS 101 HB2 0.33 -0.03 0.03 -0.04 1.87 2.15 1dqiB1 LYS 101 HB3 0.21 0.09 0.11 -0.04 1.79 2.16 1dqiB1 LYS 101 HG2 0.08 0.05 0.03 -0.04 1.46 1.59 1dqiB1 LYS 101 HG3 0.10 -0.11 0.03 -0.04 1.46 1.43 1dqiB1 LYS 101 HD2 0.14 -0.00 0.02 -0.04 1.69 1.81 1dqiB1 LYS 101 HD3 0.07 0.03 0.03 -0.04 1.68 1.77 1dqiB1 LYS 101 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 1dqiB1 LYS 101 HE3 0.06 -0.03 0.01 -0.04 2.99 2.99 1dqiB1 LYS 102 H 0.13 0.14 0.24 -0.55 8.42 8.37 1dqiB1 LYS 102 HA 0.10 0.19 0.76 -0.75 4.32 4.62 1dqiB1 LYS 102 HB2 0.07 -0.08 0.10 -0.04 1.87 1.92 1dqiB1 LYS 102 HB3 0.06 0.12 0.24 -0.04 1.79 2.18 1dqiB1 LYS 102 HG2 0.04 -0.02 -0.09 -0.04 1.46 1.35 1dqiB1 LYS 102 HG3 0.05 -0.02 -0.25 -0.04 1.46 1.21 1dqiB1 LYS 102 HD2 0.04 -0.08 0.02 -0.04 1.69 1.62 1dqiB1 LYS 102 HD3 0.04 -0.02 0.04 -0.04 1.68 1.70 1dqiB1 LYS 102 HE2 0.03 -0.07 -0.01 -0.04 2.99 2.90 1dqiB1 LYS 102 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 1dqiB1 GLY 103 H 0.13 0.60 0.30 -0.55 8.43 8.92 1dqiB1 GLY 103 HA2 0.07 -0.00 0.38 -0.51 4.01 3.94 1dqiB1 GLY 103 HA3 0.13 0.16 0.72 -0.51 4.01 4.51 1dqiB1 LYS 104 H 0.09 0.60 0.22 -0.55 8.42 8.77 1dqiB1 LYS 104 HA -0.03 0.15 1.16 -0.75 4.32 4.85 1dqiB1 LYS 104 HB2 -0.08 -0.01 -0.09 -0.04 1.87 1.65 1dqiB1 LYS 104 HB3 -0.09 0.01 0.08 -0.04 1.79 1.75 1dqiB1 LYS 104 HG2 -1.37 -0.03 -0.23 -0.04 1.46 -0.21 1dqiB1 LYS 104 HG3 -0.47 0.13 -0.06 -0.04 1.46 1.02 1dqiB1 LYS 104 HD2 -0.24 -0.01 -0.14 -0.04 1.69 1.26 1dqiB1 LYS 104 HD3 -0.12 -0.03 -0.14 -0.04 1.68 1.35 1dqiB1 LYS 104 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.84 1dqiB1 LYS 104 HE3 -0.01 0.00 -0.09 -0.04 2.99 2.85 1dqiB1 LEU 105 H -0.10 0.72 0.36 -0.55 8.37 8.81 1dqiB1 LEU 105 HA 0.15 0.33 1.07 -0.75 4.35 5.15 1dqiB1 LEU 105 HB2 -0.04 -0.02 0.09 -0.04 1.64 1.62 1dqiB1 LEU 105 HB3 -0.02 0.04 -0.03 -0.04 1.64 1.59 1dqiB1 LEU 105 HG -0.14 -0.10 -0.25 -0.04 1.64 1.11 1dqiB1 LEU 105 HD13 -0.28 -0.00 -0.20 -0.04 0.93 0.42 1dqiB1 LEU 105 HD23 -0.17 0.02 -0.11 -0.04 0.89 0.59 1dqiB1 TYR 106 H 0.34 0.56 0.33 -0.55 8.29 8.98 1dqiB1 TYR 106 HA 0.09 0.27 1.21 -0.75 4.56 5.37 1dqiB1 TYR 106 HB2 0.15 -0.09 0.00 -0.04 3.06 3.08 1dqiB1 TYR 106 HB3 0.07 0.09 0.05 -0.04 2.98 3.14 1dqiB1 TYR 106 HD2 0.08 0.03 -0.17 -0.04 7.15 7.05 1dqiB1 TYR 106 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.69 1dqiB1 ALA 107 H 0.21 0.72 0.40 -0.55 8.40 9.18 1dqiB1 ALA 107 HA 0.19 0.37 1.12 -0.75 4.34 5.27 1dqiB1 ALA 107 HB3 0.13 -0.02 -0.07 -0.04 1.41 1.40 1dqiB1 LEU 108 H 0.26 0.56 0.34 -0.55 8.37 8.98 1dqiB1 LEU 108 HA 0.22 0.35 1.10 -0.75 4.35 5.27 1dqiB1 LEU 108 HB2 0.23 -0.03 -0.10 -0.04 1.64 1.70 1dqiB1 LEU 108 HB3 0.40 -0.09 0.12 -0.04 1.64 2.03 1dqiB1 LEU 108 HG 0.27 0.02 -0.16 -0.04 1.64 1.73 1dqiB1 LEU 108 HD13 0.12 0.07 0.02 -0.04 0.93 1.09 1dqiB1 LEU 108 HD23 0.15 -0.02 -0.09 -0.04 0.89 0.89 1dqiB1 SER 109 H 0.24 0.73 0.43 -0.55 8.46 9.31 1dqiB1 SER 109 HA 0.10 0.25 1.11 -0.75 4.49 5.20 1dqiB1 SER 109 HB2 0.10 0.03 0.13 -0.04 3.95 4.17 1dqiB1 SER 109 HB3 0.17 -0.08 -0.00 -0.04 3.93 3.98 1dqiB1 TYR 110 H -0.24 0.37 0.31 -0.55 8.29 8.18 1dqiB1 TYR 110 HA 0.02 0.32 1.08 -0.75 4.56 5.22 1dqiB1 TYR 110 HB2 -0.37 0.01 -0.14 -0.04 3.06 2.52 1dqiB1 TYR 110 HB3 -1.02 -0.10 0.10 -0.04 2.98 1.92 1dqiB1 TYR 110 HD2 0.02 -0.06 -0.19 -0.04 7.15 6.87 1dqiB1 TYR 110 HE2 0.06 -0.05 -0.07 -0.04 6.85 6.75 1dqiB1 CYS 111 H -0.17 0.75 0.25 -0.55 8.50 8.78 1dqiB1 CYS 111 HA -0.18 0.17 0.91 -0.75 4.58 4.72 1dqiB1 CYS 111 HB2 0.06 0.09 0.03 -0.04 2.97 3.11 1dqiB1 CYS 111 HB3 0.10 0.04 0.05 -0.04 2.97 3.12 1dqiB1 ASN 112 H -0.27 0.65 0.35 -0.55 8.53 8.72 1dqiB1 ASN 112 HA -0.40 0.09 0.39 -0.75 4.76 4.08 1dqiB1 ASN 112 HB2 -0.14 0.02 0.13 -0.04 2.88 2.85 1dqiB1 ASN 112 HB3 -0.36 0.05 0.14 -0.04 2.79 2.58 1dqiB1 ASN 112 HD21 -0.27 0.28 -0.34 -0.04 7.03 6.67 1dqiB1 ASN 112 HD22 -0.25 -0.01 -0.05 -0.04 7.74 7.38 1dqiB1 ILE 113 H -0.21 -0.08 -0.21 -0.55 8.25 7.20 1dqiB1 ILE 113 HA -0.14 0.28 1.03 -0.75 4.18 4.59 1dqiB1 ILE 113 HB -0.32 0.01 0.13 -0.04 1.89 1.67 1dqiB1 ILE 113 HG12 -0.49 -0.12 0.04 -0.04 1.49 0.88 1dqiB1 ILE 113 HG13 -1.20 0.04 -0.23 -0.04 1.21 -0.22 1dqiB1 ILE 113 HG23 -0.19 0.01 -0.08 -0.04 0.93 0.63 1dqiB1 ILE 113 HD13 -0.94 0.02 -0.04 -0.04 0.88 -0.12 1dqiB1 HIS 114 H -0.08 -0.02 -0.09 -0.55 8.41 7.67 1dqiB1 HIS 114 HA 0.03 0.28 0.99 -0.75 4.63 5.17 1dqiB1 HIS 114 HB2 0.07 -0.06 0.06 -0.04 3.26 3.30 1dqiB1 HIS 114 HB3 0.04 0.03 0.17 -0.04 3.20 3.40 1dqiB1 HIS 114 HD2 0.03 0.10 -0.02 -0.04 6.97 7.04 1dqiB1 HIS 114 HE1 0.13 0.01 -0.05 -0.04 7.75 7.78 1dqiB1 GLY 115 H -0.02 0.11 -0.18 -0.55 8.43 7.79 1dqiB1 GLY 115 HA2 0.16 0.01 0.34 -0.51 4.01 4.01 1dqiB1 GLY 115 HA3 0.01 0.14 0.46 -0.51 4.01 4.10 1dqiB1 LEU 116 H -0.02 0.28 0.30 -0.55 8.37 8.39 1dqiB1 LEU 116 HA 0.24 0.22 0.98 -0.75 4.35 5.04 1dqiB1 LEU 116 HB2 -0.02 0.09 0.09 -0.04 1.64 1.76 1dqiB1 LEU 116 HB3 0.07 -0.00 0.05 -0.04 1.64 1.72 1dqiB1 LEU 116 HG 0.20 -0.07 -0.02 -0.04 1.64 1.72 1dqiB1 LEU 116 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 1dqiB1 LEU 116 HD23 0.21 0.01 -0.07 -0.04 0.89 0.99 1dqiB1 TRP 117 H 0.29 0.64 0.50 -0.55 7.97 8.85 1dqiB1 TRP 117 HA 0.05 0.26 1.05 -0.75 4.62 5.22 1dqiB1 TRP 117 HB2 0.06 -0.03 0.06 -0.04 3.23 3.27 1dqiB1 TRP 117 HB3 0.08 -0.03 -0.01 -0.04 3.23 3.23 1dqiB1 TRP 117 HD1 -0.04 0.05 -0.30 -0.04 7.22 6.89 1dqiB1 TRP 117 HE1 -0.32 0.20 -0.11 -0.04 10.20 9.93 1dqiB1 TRP 117 HE3 0.07 0.03 -0.25 -0.04 7.59 7.40 1dqiB1 TRP 117 HZ2 -0.37 0.03 -0.01 -0.04 7.44 7.05 1dqiB1 TRP 117 HZ3 0.06 0.01 -0.18 -0.04 7.13 6.98 1dqiB1 TRP 117 HH2 -0.01 -0.01 -0.03 -0.04 7.19 7.10 1dqiB1 GLU 118 H 0.26 0.57 0.45 -0.55 8.60 9.33 1dqiB1 GLU 118 HA 0.21 0.32 1.13 -0.75 4.29 5.19 1dqiB1 GLU 118 HB2 0.14 -0.00 0.21 -0.04 2.09 2.40 1dqiB1 GLU 118 HB3 0.10 -0.04 -0.09 -0.04 1.99 1.92 1dqiB1 GLU 118 HG2 0.06 0.08 -0.17 -0.04 2.34 2.27 1dqiB1 GLU 118 HG3 0.12 -0.06 -0.21 -0.04 2.34 2.15 1dqiB1 ASN 119 H 0.18 0.51 0.48 -0.55 8.53 9.15 1dqiB1 ASN 119 HA 0.14 0.04 0.58 -0.75 4.76 4.76 1dqiB1 ASN 119 HB2 0.15 0.08 -0.11 -0.04 2.88 2.96 1dqiB1 ASN 119 HB3 0.10 -0.05 0.02 -0.04 2.79 2.81 1dqiB1 ASN 119 HD21 0.12 -0.12 0.14 -0.04 7.03 7.12 1dqiB1 ASN 119 HD22 0.03 0.57 0.26 -0.04 7.74 8.56 1dqiB1 GLU 120 H 0.08 0.31 0.32 -0.55 8.60 8.75 1dqiB1 GLU 120 HA -0.01 0.24 0.85 -0.75 4.29 4.62 1dqiB1 GLU 120 HB2 -0.33 0.07 0.11 -0.04 2.09 1.90 1dqiB1 GLU 120 HB3 0.03 0.00 -0.14 -0.04 1.99 1.85 1dqiB1 GLU 120 HG2 0.04 -0.08 0.02 -0.04 2.34 2.28 1dqiB1 GLU 120 HG3 -0.03 -0.01 -0.23 -0.04 2.34 2.03 1dqiB1 VAL 121 H -0.08 0.62 0.39 -0.55 8.24 8.61 1dqiB1 VAL 121 HA 0.03 0.11 0.75 -0.75 4.13 4.27 1dqiB1 VAL 121 HB 0.05 0.05 -0.13 -0.04 2.12 2.05 1dqiB1 VAL 121 HG13 0.11 -0.01 -0.23 -0.04 0.97 0.81 1dqiB1 VAL 121 HG23 0.12 0.05 0.08 -0.04 0.95 1.16 1dqiB1 THR 122 H 0.05 0.15 0.18 -0.55 8.28 8.12 1dqiB1 THR 122 HA -0.00 0.14 0.78 -0.75 4.39 4.55 1dqiB1 THR 122 HB 0.06 -0.03 0.14 -0.04 4.32 4.45 1dqiB1 THR 122 HG23 0.04 0.01 -0.19 -0.04 1.22 1.05 1dqiB1 LEU 123 H 0.01 0.80 0.30 -0.55 8.37 8.93 1dqiB1 LEU 123 HA -0.36 0.11 0.68 -0.75 4.35 4.03 1dqiB1 LEU 123 HB2 -0.33 0.02 -0.13 -0.04 1.64 1.15 1dqiB1 LEU 123 HB3 -0.03 -0.09 -0.05 -0.04 1.64 1.43 1dqiB1 LEU 123 HG -0.19 -0.00 -0.17 -0.04 1.64 1.24 1dqiB1 LEU 123 HD13 -0.70 -0.00 -0.14 -0.04 0.93 0.05 1dqiB1 LEU 123 HD23 -0.66 0.01 -0.22 -0.04 0.89 -0.02 1dqiB1 GLU 124 H 0.18 0.24 -0.02 -0.55 8.60 8.46 1dqiB1 GLU 124 HA 0.06 0.11 0.32 -0.75 4.29 4.02 1dqiB1 GLU 124 HB2 0.13 0.02 0.07 -0.04 2.09 2.27 1dqiB1 GLU 124 HB3 0.07 0.03 0.05 -0.04 1.99 2.10 1dqiB1 GLU 124 HG2 0.13 -0.02 -0.12 -0.04 2.34 2.28 1dqiB1 GLU 124 HG3 0.18 0.04 0.04 -0.04 2.34 2.56