============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 12 1.000 -4.012 52.780 25.783 -99.200 -91.000 PHE 33 1.000 -7.673 54.717 18.750 -99.200 -91.000 TYR 34 0.840 -12.915 50.068 13.584 -99.200 -91.000 PHE 36 1.000 -1.778 51.645 17.510 -99.200 -91.000 TRP 37 1.040 -1.173 46.634 17.658 -99.200 -91.000 TRP6 37 1.020 0.925 47.608 18.180 -99.200 -91.000 TYR 41 0.840 -3.369 52.681 9.431 -99.200 -91.000 HIS 69 0.900 2.658 56.230 38.363 -99.200 -91.000 HIS 70 0.900 8.785 54.685 33.942 -99.200 -91.000 PHE 76 1.000 -3.586 48.592 30.466 -99.200 -91.000 HIS 80 0.900 -5.753 44.341 31.001 -99.200 -91.000 HIS 95 0.900 12.224 56.907 30.635 -99.200 -91.000 TRP 110 1.040 5.801 64.663 23.310 -99.200 -91.000 TRP6 110 1.020 5.085 63.420 25.165 -99.200 -91.000 PHE 118 1.000 4.029 50.638 22.757 -99.200 -91.000 HIS 123 0.900 4.294 46.901 13.364 -99.200 -91.000 TRP 127 1.040 7.460 41.154 21.569 -99.200 -91.000 TRP6 127 1.020 7.948 42.326 23.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqeB1 SER 1 HA -0.46 0.01 0.26 -0.75 4.49 3.55 1dqeB1 SER 1 HB2 -0.32 0.07 0.08 -0.04 3.95 3.73 1dqeB1 SER 1 HB3 -0.44 0.01 0.09 -0.04 3.93 3.55 1dqeB1 GLN 2 H -0.18 0.17 0.12 -0.55 8.47 8.03 1dqeB1 GLN 2 HA -0.21 0.35 0.35 -0.75 4.36 4.10 1dqeB1 GLN 2 HB2 -0.08 -0.08 0.08 -0.04 2.15 2.02 1dqeB1 GLN 2 HB3 -0.10 -0.11 -0.09 -0.04 2.02 1.68 1dqeB1 GLN 2 HG2 -0.10 0.06 -0.88 -0.04 2.40 1.44 1dqeB1 GLN 2 HG3 -0.03 0.06 -0.03 -0.04 2.39 2.35 1dqeB1 GLN 2 HE21 0.02 -0.12 -0.01 -0.04 6.97 6.83 1dqeB1 GLN 2 HE22 0.05 0.60 -0.04 -0.04 7.69 8.26 1dqeB1 GLU 3 H -0.14 0.09 -0.08 -0.55 8.60 7.92 1dqeB1 GLU 3 HA -0.08 0.07 0.46 -0.75 4.29 3.99 1dqeB1 GLU 3 HB2 -0.10 -0.01 0.04 -0.04 2.09 1.98 1dqeB1 GLU 3 HB3 -0.07 0.05 0.02 -0.04 1.99 1.96 1dqeB1 GLU 3 HG2 -0.06 0.05 0.04 -0.04 2.34 2.32 1dqeB1 GLU 3 HG3 -0.05 0.02 0.04 -0.04 2.34 2.31 1dqeB1 VAL 4 H -0.18 0.09 -0.22 -0.55 8.24 7.38 1dqeB1 VAL 4 HA -0.09 0.12 0.67 -0.75 4.13 4.07 1dqeB1 VAL 4 HB -0.28 0.15 0.05 -0.04 2.12 2.00 1dqeB1 VAL 4 HG13 -0.10 0.00 -0.19 -0.04 0.97 0.64 1dqeB1 VAL 4 HG23 -0.15 -0.02 -0.03 -0.04 0.95 0.71 1dqeB1 MET 5 H -0.21 0.58 -0.06 -0.55 8.47 8.23 1dqeB1 MET 5 HA -0.05 -0.04 0.39 -0.75 4.52 4.07 1dqeB1 MET 5 HB2 -0.31 0.11 0.17 -0.04 2.15 2.08 1dqeB1 MET 5 HB3 -0.37 -0.08 0.01 -0.04 2.03 1.55 1dqeB1 MET 5 HG2 -0.24 0.17 0.05 -0.04 2.63 2.56 1dqeB1 MET 5 HG3 -0.19 0.10 -0.01 -0.04 2.56 2.42 1dqeB1 MET 5 HE3 0.18 -0.01 -0.05 -0.04 2.10 2.18 1dqeB1 LYS 6 H -0.11 0.56 -0.14 -0.55 8.42 8.17 1dqeB1 LYS 6 HA 0.02 0.09 0.66 -0.75 4.32 4.33 1dqeB1 LYS 6 HB2 -0.04 -0.04 0.18 -0.04 1.87 1.94 1dqeB1 LYS 6 HB3 -0.04 0.18 0.25 -0.04 1.79 2.13 1dqeB1 LYS 6 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.36 1dqeB1 LYS 6 HG3 0.01 -0.01 -0.34 -0.04 1.46 1.08 1dqeB1 LYS 6 HD2 0.03 0.00 0.11 -0.04 1.69 1.79 1dqeB1 LYS 6 HD3 0.03 -0.07 0.02 -0.04 1.68 1.62 1dqeB1 LYS 6 HE2 0.06 -0.09 0.02 -0.04 2.99 2.94 1dqeB1 LYS 6 HE3 0.09 0.07 0.17 -0.04 2.99 3.27 1dqeB1 ASN 7 H -0.04 0.48 -0.07 -0.55 8.53 8.34 1dqeB1 ASN 7 HA -0.02 -0.05 0.36 -0.75 4.76 4.29 1dqeB1 ASN 7 HB2 -0.03 0.17 0.29 -0.04 2.88 3.27 1dqeB1 ASN 7 HB3 -0.01 -0.04 0.10 -0.04 2.79 2.80 1dqeB1 ASN 7 HD21 -0.04 -0.15 -0.02 -0.04 7.03 6.79 1dqeB1 ASN 7 HD22 -0.04 0.15 0.15 -0.04 7.74 7.96 1dqeB1 LEU 8 H -0.01 0.74 -0.02 -0.55 8.37 8.53 1dqeB1 LEU 8 HA -0.11 0.02 0.51 -0.75 4.35 4.01 1dqeB1 LEU 8 HB2 0.09 0.10 0.13 -0.04 1.64 1.92 1dqeB1 LEU 8 HB3 0.23 -0.07 -0.08 -0.04 1.64 1.68 1dqeB1 LEU 8 HG 0.09 -0.04 -0.03 -0.04 1.64 1.63 1dqeB1 LEU 8 HD13 -0.02 0.06 -0.04 -0.04 0.93 0.89 1dqeB1 LEU 8 HD23 0.12 -0.03 -0.08 -0.04 0.89 0.87 1dqeB1 SER 9 H 0.11 0.70 -0.16 -0.55 8.46 8.56 1dqeB1 SER 9 HA 0.18 -0.05 0.54 -0.75 4.49 4.40 1dqeB1 SER 9 HB2 0.21 0.10 0.26 -0.04 3.95 4.47 1dqeB1 SER 9 HB3 0.27 0.05 0.14 -0.04 3.93 4.35 1dqeB1 LEU 10 H 0.08 0.71 0.00 -0.55 8.37 8.61 1dqeB1 LEU 10 HA 0.09 0.04 0.37 -0.75 4.35 4.09 1dqeB1 LEU 10 HB2 0.05 0.01 0.06 -0.04 1.64 1.72 1dqeB1 LEU 10 HB3 0.02 0.13 0.16 -0.04 1.64 1.90 1dqeB1 LEU 10 HG 0.01 0.01 -0.36 -0.04 1.64 1.25 1dqeB1 LEU 10 HD13 0.04 -0.03 -0.15 -0.04 0.93 0.75 1dqeB1 LEU 10 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1dqeB1 ASN 11 H -0.04 0.59 -0.16 -0.55 8.53 8.38 1dqeB1 ASN 11 HA -0.00 0.01 0.36 -0.75 4.76 4.37 1dqeB1 ASN 11 HB2 -0.67 0.16 0.17 -0.04 2.88 2.50 1dqeB1 ASN 11 HB3 -0.27 -0.05 0.07 -0.04 2.79 2.50 1dqeB1 ASN 11 HD21 -0.08 -0.09 0.04 -0.04 7.03 6.86 1dqeB1 ASN 11 HD22 -0.29 0.59 0.20 -0.04 7.74 8.19 1dqeB1 PHE 12 H 0.32 0.63 -0.16 -0.55 8.34 8.57 1dqeB1 PHE 12 HA 0.06 0.02 0.26 -0.75 4.62 4.21 1dqeB1 PHE 12 HB2 0.15 0.15 0.10 -0.04 3.15 3.51 1dqeB1 PHE 12 HB3 0.04 0.03 0.03 -0.04 3.06 3.12 1dqeB1 PHE 12 HD2 -0.28 0.01 -0.15 -0.04 7.28 6.83 1dqeB1 PHE 12 HE2 -0.14 -0.05 -0.08 -0.04 7.38 7.07 1dqeB1 PHE 12 HZ -0.10 0.01 -0.04 -0.04 7.32 7.15 1dqeB1 GLY 13 H 0.18 0.41 -0.26 -0.55 8.43 8.22 1dqeB1 GLY 13 HA2 -0.07 0.10 0.69 -0.51 4.01 4.22 1dqeB1 GLY 13 HA3 0.09 0.01 0.21 -0.51 4.01 3.81 1dqeB1 LYS 14 H -0.01 0.47 -0.41 -0.55 8.42 7.91 1dqeB1 LYS 14 HA -0.02 -0.01 0.40 -0.75 4.32 3.94 1dqeB1 LYS 14 HB2 0.01 0.27 0.18 -0.04 1.87 2.29 1dqeB1 LYS 14 HB3 -0.00 -0.05 0.06 -0.04 1.79 1.75 1dqeB1 LYS 14 HG2 0.01 -0.09 0.04 -0.04 1.46 1.37 1dqeB1 LYS 14 HG3 0.02 0.24 -0.03 -0.04 1.46 1.65 1dqeB1 LYS 14 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 1dqeB1 LYS 14 HD3 0.02 -0.04 0.01 -0.04 1.68 1.62 1dqeB1 LYS 14 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.87 1dqeB1 LYS 14 HE3 0.01 0.02 -0.13 -0.04 2.99 2.85 1dqeB1 ALA 15 H -0.11 0.26 -0.24 -0.55 8.40 7.77 1dqeB1 ALA 15 HA -0.07 0.13 0.59 -0.75 4.34 4.25 1dqeB1 ALA 15 HB3 -0.09 0.03 0.08 -0.04 1.41 1.39 1dqeB1 LEU 16 H -0.14 0.58 -0.38 -0.55 8.37 7.88 1dqeB1 LEU 16 HA -0.23 0.04 0.33 -0.75 4.35 3.74 1dqeB1 LEU 16 HB2 -0.32 0.16 0.07 -0.04 1.64 1.52 1dqeB1 LEU 16 HB3 -0.22 0.01 -0.08 -0.04 1.64 1.30 1dqeB1 LEU 16 HG -0.35 -0.05 -0.26 -0.04 1.64 0.94 1dqeB1 LEU 16 HD13 -0.82 -0.02 -0.01 -0.04 0.93 0.05 1dqeB1 LEU 16 HD23 -0.63 0.01 -0.05 -0.04 0.89 0.18 1dqeB1 ASP 17 H -0.10 0.21 -0.19 -0.55 8.40 7.77 1dqeB1 ASP 17 HA -0.09 0.10 0.56 -0.75 4.63 4.45 1dqeB1 ASP 17 HB2 -0.05 0.00 0.05 -0.04 2.71 2.68 1dqeB1 ASP 17 HB3 -0.05 0.03 0.07 -0.04 2.70 2.71 1dqeB1 GLU 18 H -0.06 0.09 -0.11 -0.55 8.60 7.97 1dqeB1 GLU 18 HA -0.04 0.05 0.48 -0.75 4.29 4.02 1dqeB1 GLU 18 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.10 1dqeB1 GLU 18 HB3 -0.06 0.01 0.19 -0.04 1.99 2.09 1dqeB1 GLU 18 HG2 -0.05 0.04 -0.19 -0.04 2.34 2.11 1dqeB1 GLU 18 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.26 1dqeB1 CYS 19 H -0.10 0.88 0.01 -0.55 8.50 8.75 1dqeB1 CYS 19 HA -0.07 0.00 0.30 -0.75 4.58 4.06 1dqeB1 CYS 19 HB2 -0.14 0.04 0.16 -0.04 2.97 2.99 1dqeB1 CYS 19 HB3 -0.08 -0.07 -0.03 -0.04 2.97 2.74 1dqeB1 LYS 20 H -0.11 0.70 -0.14 -0.55 8.42 8.32 1dqeB1 LYS 20 HA -0.06 -0.11 0.30 -0.75 4.32 3.69 1dqeB1 LYS 20 HB2 -0.10 -0.06 0.11 -0.04 1.87 1.78 1dqeB1 LYS 20 HB3 -0.08 0.03 0.17 -0.04 1.79 1.87 1dqeB1 LYS 20 HG2 -0.04 0.07 -0.31 -0.04 1.46 1.15 1dqeB1 LYS 20 HG3 -0.04 0.04 -0.04 -0.04 1.46 1.38 1dqeB1 LYS 20 HD2 -0.05 -0.09 -0.08 -0.04 1.69 1.43 1dqeB1 LYS 20 HD3 -0.07 -0.02 -0.00 -0.04 1.68 1.55 1dqeB1 LYS 20 HE2 -0.03 0.06 -0.07 -0.04 2.99 2.91 1dqeB1 LYS 20 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1dqeB1 LYS 21 H -0.05 0.66 -0.18 -0.55 8.42 8.29 1dqeB1 LYS 21 HA -0.03 -0.01 0.47 -0.75 4.32 4.00 1dqeB1 LYS 21 HB2 -0.03 0.01 0.14 -0.04 1.87 1.95 1dqeB1 LYS 21 HB3 -0.02 -0.06 0.04 -0.04 1.79 1.71 1dqeB1 LYS 21 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.35 1dqeB1 LYS 21 HG3 -0.04 0.17 0.05 -0.04 1.46 1.61 1dqeB1 LYS 21 HD2 -0.03 -0.04 -0.10 -0.04 1.69 1.48 1dqeB1 LYS 21 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1dqeB1 LYS 21 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1dqeB1 LYS 21 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.83 1dqeB1 GLU 22 H -0.04 0.58 -0.06 -0.55 8.60 8.55 1dqeB1 GLU 22 HA -0.02 -0.07 0.27 -0.75 4.29 3.71 1dqeB1 GLU 22 HB2 -0.03 0.03 0.11 -0.04 2.09 2.16 1dqeB1 GLU 22 HB3 -0.02 -0.11 -0.02 -0.04 1.99 1.80 1dqeB1 GLU 22 HG2 -0.02 -0.08 0.03 -0.04 2.34 2.23 1dqeB1 GLU 22 HG3 -0.03 0.12 0.09 -0.04 2.34 2.48 1dqeB1 MET 23 H -0.03 0.40 -0.11 -0.55 8.47 8.18 1dqeB1 MET 23 HA -0.01 0.02 0.55 -0.75 4.52 4.32 1dqeB1 MET 23 HB2 -0.02 -0.03 0.08 -0.04 2.15 2.14 1dqeB1 MET 23 HB3 -0.01 -0.05 0.15 -0.04 2.03 2.07 1dqeB1 MET 23 HG2 -0.00 -0.03 0.11 -0.04 2.63 2.67 1dqeB1 MET 23 HG3 -0.01 -0.01 0.04 -0.04 2.56 2.55 1dqeB1 MET 23 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.01 1dqeB1 THR 24 HA -0.00 0.07 0.36 -0.75 4.39 4.07 1dqeB1 THR 24 HB 0.00 -0.01 0.05 -0.04 4.32 4.32 1dqeB1 THR 24 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 1dqeB1 LEU 25 H -0.01 0.41 -0.06 -0.55 8.37 8.15 1dqeB1 LEU 25 HA 0.00 0.00 -0.23 -0.75 4.35 3.38 1dqeB1 LEU 25 HB2 -0.03 0.07 -0.00 -0.04 1.64 1.64 1dqeB1 LEU 25 HB3 -0.00 -0.09 -0.07 -0.04 1.64 1.44 1dqeB1 LEU 25 HG -0.02 0.14 -0.06 -0.04 1.64 1.67 1dqeB1 LEU 25 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.82 1dqeB1 LEU 25 HD23 0.01 -0.06 -0.12 -0.04 0.89 0.68 1dqeB1 THR 26 H 0.01 0.01 0.15 -0.55 8.28 7.91 1dqeB1 THR 26 HA 0.00 0.27 0.55 -0.75 4.39 4.46 1dqeB1 THR 26 HB 0.01 0.08 0.20 -0.04 4.32 4.57 1dqeB1 THR 26 HG23 0.01 0.04 0.11 -0.04 1.22 1.35 1dqeB1 ASP 27 H 0.01 0.23 0.19 -0.55 8.40 8.28 1dqeB1 ASP 27 HA -0.01 0.16 0.59 -0.75 4.63 4.61 1dqeB1 ASP 27 HB2 0.02 -0.00 0.13 -0.04 2.71 2.81 1dqeB1 ASP 27 HB3 0.02 0.02 0.10 -0.04 2.70 2.79 1dqeB1 ALA 28 H 0.02 0.06 -0.28 -0.55 8.40 7.66 1dqeB1 ALA 28 HA 0.04 0.12 0.39 -0.75 4.34 4.14 1dqeB1 ALA 28 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 1dqeB1 ILE 29 H 0.04 0.43 -0.53 -0.55 8.25 7.63 1dqeB1 ILE 29 HA 0.13 -0.03 0.14 -0.75 4.18 3.66 1dqeB1 ILE 29 HB 0.31 -0.01 -0.02 -0.04 1.89 2.13 1dqeB1 ILE 29 HG12 -0.01 0.20 -0.01 -0.04 1.49 1.63 1dqeB1 ILE 29 HG13 -0.03 0.02 -0.31 -0.04 1.21 0.85 1dqeB1 ILE 29 HG23 0.08 -0.01 -0.27 -0.04 0.93 0.69 1dqeB1 ILE 29 HD13 -0.08 0.01 -0.08 -0.04 0.88 0.69 1dqeB1 ASN 30 H 0.01 0.58 -0.25 -0.55 8.53 8.32 1dqeB1 ASN 30 HA -0.16 0.05 0.37 -0.75 4.76 4.26 1dqeB1 ASN 30 HB2 0.01 0.06 0.09 -0.04 2.88 2.99 1dqeB1 ASN 30 HB3 -0.27 -0.00 -0.00 -0.04 2.79 2.47 1dqeB1 ASN 30 HD21 -0.01 -0.01 0.05 -0.04 7.03 7.02 1dqeB1 ASN 30 HD22 0.06 -0.01 0.03 -0.04 7.74 7.78 1dqeB1 GLU 31 H 0.07 0.25 -0.27 -0.55 8.60 8.10 1dqeB1 GLU 31 HA 0.13 0.07 0.36 -0.75 4.29 4.09 1dqeB1 GLU 31 HB2 0.10 0.01 0.08 -0.04 2.09 2.23 1dqeB1 GLU 31 HB3 0.13 -0.01 0.00 -0.04 1.99 2.07 1dqeB1 GLU 31 HG2 0.12 0.02 -0.17 -0.04 2.34 2.27 1dqeB1 GLU 31 HG3 0.10 0.00 -0.00 -0.04 2.34 2.40 1dqeB1 ASP 32 H 0.11 0.15 -0.19 -0.55 8.40 7.92 1dqeB1 ASP 32 HA 0.07 0.12 0.57 -0.75 4.63 4.63 1dqeB1 ASP 32 HB2 0.07 0.13 0.17 -0.04 2.71 3.04 1dqeB1 ASP 32 HB3 -0.11 0.04 -0.02 -0.04 2.70 2.57 1dqeB1 PHE 33 H 0.25 0.34 -0.04 -0.55 8.34 8.34 1dqeB1 PHE 33 HA 0.06 0.03 0.61 -0.75 4.62 4.57 1dqeB1 PHE 33 HB2 -0.21 -0.02 0.15 -0.04 3.15 3.03 1dqeB1 PHE 33 HB3 -0.11 0.23 0.06 -0.04 3.06 3.19 1dqeB1 PHE 33 HD2 -0.04 0.18 0.00 -0.04 7.28 7.38 1dqeB1 PHE 33 HE2 0.02 -0.07 -0.03 -0.04 7.38 7.27 1dqeB1 PHE 33 HZ 0.04 -0.02 -0.10 -0.04 7.32 7.21 1dqeB1 TYR 34 H 0.02 0.72 -0.01 -0.55 8.29 8.47 1dqeB1 TYR 34 HA 0.07 0.02 0.42 -0.75 4.56 4.31 1dqeB1 TYR 34 HB2 0.00 0.07 0.08 -0.04 3.06 3.17 1dqeB1 TYR 34 HB3 -0.00 -0.04 -0.11 -0.04 2.98 2.78 1dqeB1 TYR 34 HD2 0.04 -0.01 -0.09 -0.04 7.15 7.05 1dqeB1 TYR 34 HE2 0.03 -0.05 -0.05 -0.04 6.85 6.74 1dqeB1 ASN 35 H -0.09 0.36 -0.36 -0.55 8.53 7.89 1dqeB1 ASN 35 HA -0.07 0.15 0.83 -0.75 4.76 4.92 1dqeB1 ASN 35 HB2 -1.16 0.17 0.05 -0.04 2.88 1.90 1dqeB1 ASN 35 HB3 -0.84 -0.09 0.10 -0.04 2.79 1.93 1dqeB1 ASN 35 HD21 -0.00 -0.09 -0.04 -0.04 7.03 6.85 1dqeB1 ASN 35 HD22 -0.15 0.33 0.11 -0.04 7.74 7.98 1dqeB1 PHE 36 H 0.06 0.20 -0.36 -0.55 8.34 7.69 1dqeB1 PHE 36 HA -0.22 -0.05 0.22 -0.75 4.62 3.82 1dqeB1 PHE 36 HB2 -0.34 0.04 0.26 -0.04 3.15 3.07 1dqeB1 PHE 36 HB3 -0.43 0.11 0.08 -0.04 3.06 2.78 1dqeB1 PHE 36 HD2 -1.51 0.04 -0.20 -0.04 7.28 5.57 1dqeB1 PHE 36 HE2 -1.03 -0.05 -0.07 -0.04 7.38 6.19 1dqeB1 PHE 36 HZ -0.32 -0.01 -0.04 -0.04 7.32 6.91 1dqeB1 TRP 37 H 0.27 0.43 -0.18 -0.55 7.97 7.95 1dqeB1 TRP 37 HA 0.20 0.15 0.43 -0.75 4.62 4.65 1dqeB1 TRP 37 HB2 0.13 -0.02 -0.04 -0.04 3.23 3.26 1dqeB1 TRP 37 HB3 0.11 0.00 0.01 -0.04 3.23 3.32 1dqeB1 TRP 37 HD1 0.11 0.10 -0.22 -0.04 7.22 7.17 1dqeB1 TRP 37 HE1 -0.01 -0.02 -0.09 -0.04 10.20 10.04 1dqeB1 TRP 37 HE3 -0.24 0.07 -0.01 -0.04 7.59 7.37 1dqeB1 TRP 37 HZ2 0.19 -0.03 -0.08 -0.04 7.44 7.47 1dqeB1 TRP 37 HZ3 -0.22 0.06 0.06 -0.04 7.13 6.98 1dqeB1 TRP 37 HH2 0.07 -0.05 -0.11 -0.04 7.19 7.07 1dqeB1 LYS 38 H 0.16 0.33 -0.23 -0.55 8.42 8.13 1dqeB1 LYS 38 HA 0.19 0.02 0.60 -0.75 4.32 4.37 1dqeB1 LYS 38 HB2 0.10 0.20 0.11 -0.04 1.87 2.23 1dqeB1 LYS 38 HB3 0.12 -0.19 -0.04 -0.04 1.79 1.64 1dqeB1 LYS 38 HG2 0.08 0.01 0.06 -0.04 1.46 1.57 1dqeB1 LYS 38 HG3 0.05 0.04 0.03 -0.04 1.46 1.53 1dqeB1 LYS 38 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1dqeB1 LYS 38 HD3 0.06 -0.07 0.00 -0.04 1.68 1.64 1dqeB1 LYS 38 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1dqeB1 LYS 38 HE3 -0.00 0.04 0.00 -0.04 2.99 2.99 1dqeB1 GLU 39 H 0.11 0.07 0.19 -0.55 8.60 8.43 1dqeB1 GLU 39 HA -0.27 0.16 0.21 -0.75 4.29 3.65 1dqeB1 GLU 39 HB2 0.01 -0.10 0.13 -0.04 2.09 2.08 1dqeB1 GLU 39 HB3 -0.07 0.00 -0.02 -0.04 1.99 1.86 1dqeB1 GLU 39 HG2 0.05 0.06 0.06 -0.04 2.34 2.47 1dqeB1 GLU 39 HG3 0.12 0.04 0.13 -0.04 2.34 2.58 1dqeB1 GLY 40 H 0.03 -0.01 -0.12 -0.55 8.43 7.78 1dqeB1 GLY 40 HA2 -0.05 0.11 0.52 -0.51 4.01 4.08 1dqeB1 GLY 40 HA3 0.00 -0.07 0.25 -0.51 4.01 3.68 1dqeB1 TYR 41 H 0.12 0.40 -0.56 -0.55 8.29 7.70 1dqeB1 TYR 41 HA -0.05 -0.08 0.01 -0.75 4.56 3.68 1dqeB1 TYR 41 HB2 -0.01 -0.18 -0.02 -0.04 3.06 2.82 1dqeB1 TYR 41 HB3 -0.04 0.28 0.01 -0.04 2.98 3.18 1dqeB1 TYR 41 HD2 -0.10 0.02 -0.24 -0.04 7.15 6.79 1dqeB1 TYR 41 HE2 -0.08 -0.14 -0.16 -0.04 6.85 6.44 1dqeB1 GLU 42 H -0.63 0.07 0.12 -0.55 8.60 7.62 1dqeB1 GLU 42 HA -0.27 0.23 0.81 -0.75 4.29 4.31 1dqeB1 GLU 42 HB2 -0.28 -0.09 0.10 -0.04 2.09 1.78 1dqeB1 GLU 42 HB3 -0.21 0.07 0.03 -0.04 1.99 1.84 1dqeB1 GLU 42 HG2 -0.14 0.05 0.02 -0.04 2.34 2.23 1dqeB1 GLU 42 HG3 -0.17 0.11 -0.12 -0.04 2.34 2.12 1dqeB1 ILE 43 H -0.26 0.18 0.07 -0.55 8.25 7.68 1dqeB1 ILE 43 HA 0.00 0.02 0.34 -0.75 4.18 3.79 1dqeB1 ILE 43 HB -0.13 -0.16 0.04 -0.04 1.89 1.60 1dqeB1 ILE 43 HG12 -0.32 0.09 0.05 -0.04 1.49 1.27 1dqeB1 ILE 43 HG13 -0.17 -0.02 -0.04 -0.04 1.21 0.93 1dqeB1 ILE 43 HG23 -0.50 0.05 -0.01 -0.04 0.93 0.43 1dqeB1 ILE 43 HD13 -0.18 -0.00 -0.13 -0.04 0.88 0.53 1dqeB1 LYS 44 H -0.02 -0.15 0.19 -0.55 8.42 7.89 1dqeB1 LYS 44 HA -0.08 0.29 0.96 -0.75 4.32 4.74 1dqeB1 LYS 44 HB2 -0.05 -0.06 -0.02 -0.04 1.87 1.70 1dqeB1 LYS 44 HB3 -0.14 0.19 -0.24 -0.04 1.79 1.57 1dqeB1 LYS 44 HG2 -0.06 0.09 0.02 -0.04 1.46 1.46 1dqeB1 LYS 44 HG3 0.01 -0.13 -0.05 -0.04 1.46 1.26 1dqeB1 LYS 44 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.58 1dqeB1 LYS 44 HD3 -0.04 -0.05 -0.05 -0.04 1.68 1.50 1dqeB1 LYS 44 HE2 -0.11 -0.05 -0.02 -0.04 2.99 2.76 1dqeB1 LYS 44 HE3 -0.20 0.04 -0.04 -0.04 2.99 2.74 1dqeB1 ASN 45 H 0.01 -0.03 0.15 -0.55 8.53 8.12 1dqeB1 ASN 45 HA 0.02 0.23 0.61 -0.75 4.76 4.86 1dqeB1 ASN 45 HB2 0.07 -0.04 -0.02 -0.04 2.88 2.85 1dqeB1 ASN 45 HB3 0.05 -0.10 -0.05 -0.04 2.79 2.64 1dqeB1 ASN 45 HD21 0.07 0.15 -0.03 -0.04 7.03 7.19 1dqeB1 ASN 45 HD22 0.06 -0.19 0.10 -0.04 7.74 7.67 1dqeB1 ARG 46 H 0.03 0.20 0.18 -0.55 8.46 8.31 1dqeB1 ARG 46 HA 0.03 0.17 0.13 -0.75 4.34 3.92 1dqeB1 ARG 46 HB2 0.02 0.12 0.09 -0.04 1.90 2.09 1dqeB1 ARG 46 HB3 0.03 -0.00 0.17 -0.04 1.80 1.96 1dqeB1 ARG 46 HG2 0.04 -0.04 -0.19 -0.04 1.67 1.43 1dqeB1 ARG 46 HG3 0.04 -0.03 -0.05 -0.04 1.67 1.59 1dqeB1 ARG 46 HD2 0.03 0.06 0.01 -0.04 3.22 3.27 1dqeB1 ARG 46 HD3 0.02 0.04 0.01 -0.04 3.22 3.25 1dqeB1 GLU 47 H 0.05 0.09 -0.08 -0.55 8.60 8.11 1dqeB1 GLU 47 HA 0.05 0.07 0.34 -0.75 4.29 4.00 1dqeB1 GLU 47 HB2 0.05 -0.04 -0.01 -0.04 2.09 2.04 1dqeB1 GLU 47 HB3 0.04 0.10 0.02 -0.04 1.99 2.11 1dqeB1 GLU 47 HG2 0.03 0.12 -0.02 -0.04 2.34 2.42 1dqeB1 GLU 47 HG3 0.03 -0.09 0.01 -0.04 2.34 2.25 1dqeB1 THR 48 H 0.09 0.24 -0.68 -0.55 8.28 7.38 1dqeB1 THR 48 HA 0.36 0.12 0.68 -0.75 4.39 4.79 1dqeB1 THR 48 HB 0.06 0.21 0.05 -0.04 4.32 4.60 1dqeB1 THR 48 HG23 -0.09 0.03 -0.17 -0.04 1.22 0.95 1dqeB1 GLY 49 H 0.07 0.33 -0.09 -0.55 8.43 8.20 1dqeB1 GLY 49 HA2 0.07 0.07 0.40 -0.51 4.01 4.04 1dqeB1 GLY 49 HA3 0.06 0.30 0.37 -0.51 4.01 4.23 1dqeB1 CYS 50 H 0.08 0.12 -0.16 -0.55 8.50 7.99 1dqeB1 CYS 50 HA 0.07 0.04 0.29 -0.75 4.58 4.23 1dqeB1 CYS 50 HB2 0.04 0.12 0.04 -0.04 2.97 3.13 1dqeB1 CYS 50 HB3 0.03 0.06 -0.01 -0.04 2.97 3.01 1dqeB1 ALA 51 H 0.10 0.48 -0.21 -0.55 8.40 8.23 1dqeB1 ALA 51 HA -0.01 0.03 0.57 -0.75 4.34 4.17 1dqeB1 ALA 51 HB3 0.06 0.03 0.11 -0.04 1.41 1.56 1dqeB1 ILE 52 H 0.19 0.56 -0.35 -0.55 8.25 8.10 1dqeB1 ILE 52 HA 0.25 0.07 0.29 -0.75 4.18 4.03 1dqeB1 ILE 52 HB 0.14 0.09 0.09 -0.04 1.89 2.17 1dqeB1 ILE 52 HG12 0.29 -0.01 -0.04 -0.04 1.49 1.68 1dqeB1 ILE 52 HG13 0.30 0.08 -0.00 -0.04 1.21 1.55 1dqeB1 ILE 52 HG23 0.18 -0.00 -0.13 -0.04 0.93 0.94 1dqeB1 ILE 52 HD13 0.06 -0.01 -0.09 -0.04 0.88 0.79 1dqeB1 MET 53 H 0.10 0.47 -0.14 -0.55 8.47 8.35 1dqeB1 MET 53 HA 0.08 -0.00 0.62 -0.75 4.52 4.46 1dqeB1 MET 53 HB2 0.11 0.05 0.09 -0.04 2.15 2.36 1dqeB1 MET 53 HB3 0.07 0.06 0.13 -0.04 2.03 2.25 1dqeB1 MET 53 HG2 0.06 0.01 -0.08 -0.04 2.63 2.57 1dqeB1 MET 53 HG3 0.10 0.01 0.02 -0.04 2.56 2.65 1dqeB1 MET 53 HE3 0.06 -0.02 -0.05 -0.04 2.10 2.04 1dqeB1 CYS 54 H 0.01 0.52 -0.18 -0.55 8.50 8.31 1dqeB1 CYS 54 HA -0.03 -0.02 0.31 -0.75 4.58 4.09 1dqeB1 CYS 54 HB2 -0.02 -0.02 0.08 -0.04 2.97 2.96 1dqeB1 CYS 54 HB3 -0.04 0.12 0.17 -0.04 2.97 3.18 1dqeB1 LEU 55 H -0.11 0.58 -0.12 -0.55 8.37 8.17 1dqeB1 LEU 55 HA -0.27 -0.02 0.40 -0.75 4.35 3.71 1dqeB1 LEU 55 HB2 -0.45 0.03 0.14 -0.04 1.64 1.32 1dqeB1 LEU 55 HB3 -1.16 0.12 0.03 -0.04 1.64 0.59 1dqeB1 LEU 55 HG -0.18 0.21 0.03 -0.04 1.64 1.66 1dqeB1 LEU 55 HD13 -0.07 -0.03 -0.12 -0.04 0.93 0.67 1dqeB1 LEU 55 HD23 -0.27 0.03 -0.11 -0.04 0.89 0.49 1dqeB1 SER 56 H -0.07 0.70 -0.20 -0.55 8.46 8.34 1dqeB1 SER 56 HA -0.07 0.04 0.23 -0.75 4.49 3.94 1dqeB1 SER 56 HB2 0.06 0.08 0.12 -0.04 3.95 4.18 1dqeB1 SER 56 HB3 0.06 -0.12 -0.13 -0.04 3.93 3.70 1dqeB1 THR 57 H -0.02 0.99 0.03 -0.55 8.28 8.73 1dqeB1 THR 57 HA -0.01 -0.09 0.38 -0.75 4.39 3.92 1dqeB1 THR 57 HB -0.02 0.11 0.11 -0.04 4.32 4.48 1dqeB1 THR 57 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 1dqeB1 LYS 58 H -0.08 0.72 -0.15 -0.55 8.42 8.35 1dqeB1 LYS 58 HA -0.05 0.01 0.54 -0.75 4.32 4.07 1dqeB1 LYS 58 HB2 -0.12 0.12 0.11 -0.04 1.87 1.94 1dqeB1 LYS 58 HB3 -0.07 -0.08 0.05 -0.04 1.79 1.65 1dqeB1 LYS 58 HG2 -0.05 -0.07 0.03 -0.04 1.46 1.32 1dqeB1 LYS 58 HG3 -0.06 0.19 0.09 -0.04 1.46 1.64 1dqeB1 LYS 58 HD2 -0.09 -0.02 -0.17 -0.04 1.69 1.37 1dqeB1 LYS 58 HD3 -0.08 -0.06 -0.03 -0.04 1.68 1.47 1dqeB1 LYS 58 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.86 1dqeB1 LYS 58 HE3 -0.06 -0.03 -0.15 -0.04 2.99 2.71 1dqeB1 LEU 59 H -0.12 0.43 -0.19 -0.55 8.37 7.95 1dqeB1 LEU 59 HA -0.03 0.11 0.84 -0.75 4.35 4.52 1dqeB1 LEU 59 HB2 -0.19 0.02 0.07 -0.04 1.64 1.50 1dqeB1 LEU 59 HB3 -0.14 -0.08 0.08 -0.04 1.64 1.46 1dqeB1 LEU 59 HG -0.19 0.04 0.02 -0.04 1.64 1.47 1dqeB1 LEU 59 HD13 -0.54 -0.01 -0.02 -0.04 0.93 0.32 1dqeB1 LEU 59 HD23 0.07 -0.01 0.04 -0.04 0.89 0.95 1dqeB1 ASN 60 H -0.04 0.35 -0.30 -0.55 8.53 7.99 1dqeB1 ASN 60 HA -0.03 0.10 0.28 -0.75 4.76 4.35 1dqeB1 ASN 60 HB2 -0.02 0.20 -0.12 -0.04 2.88 2.89 1dqeB1 ASN 60 HB3 -0.07 -0.11 0.17 -0.04 2.79 2.74 1dqeB1 ASN 60 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 1dqeB1 ASN 60 HD22 -0.01 0.03 -0.18 -0.04 7.74 7.54 1dqeB1 MET 61 H -0.02 0.53 -0.02 -0.55 8.47 8.41 1dqeB1 MET 61 HA 0.06 0.07 0.45 -0.75 4.52 4.35 1dqeB1 MET 61 HB2 -0.05 0.11 -0.12 -0.04 2.15 2.05 1dqeB1 MET 61 HB3 0.02 -0.04 -0.01 -0.04 2.03 1.97 1dqeB1 MET 61 HG2 0.05 -0.11 0.08 -0.04 2.63 2.62 1dqeB1 MET 61 HG3 0.07 -0.01 -0.12 -0.04 2.56 2.46 1dqeB1 MET 61 HE3 -0.58 0.04 -0.06 -0.04 2.10 1.46 1dqeB1 LEU 62 H 0.03 0.19 -0.29 -0.55 8.37 7.75 1dqeB1 LEU 62 HA 0.12 0.23 0.93 -0.75 4.35 4.88 1dqeB1 LEU 62 HB2 0.04 -0.02 -0.03 -0.04 1.64 1.60 1dqeB1 LEU 62 HB3 0.08 0.09 -0.14 -0.04 1.64 1.62 1dqeB1 LEU 62 HG 0.05 -0.13 -0.37 -0.04 1.64 1.15 1dqeB1 LEU 62 HD13 0.08 0.01 -0.04 -0.04 0.93 0.94 1dqeB1 LEU 62 HD23 0.11 0.07 -0.35 -0.04 0.89 0.68 1dqeB1 ASP 63 H 0.13 0.81 0.09 -0.55 8.40 8.89 1dqeB1 ASP 63 HA 0.12 0.21 0.70 -0.75 4.63 4.92 1dqeB1 ASP 63 HB2 0.12 0.02 0.15 -0.04 2.71 2.96 1dqeB1 ASP 63 HB3 0.18 -0.00 -0.03 -0.04 2.70 2.80 1dqeB1 PRO 64 HA 0.02 0.14 0.33 -0.51 4.44 4.42 1dqeB1 PRO 64 HB2 0.02 -0.00 0.09 -0.04 2.28 2.35 1dqeB1 PRO 64 HB3 0.01 0.06 0.10 -0.04 2.02 2.16 1dqeB1 PRO 64 HG2 0.04 0.04 0.09 -0.04 2.03 2.16 1dqeB1 PRO 64 HG3 0.03 0.09 0.07 -0.04 2.03 2.18 1dqeB1 PRO 64 HD2 0.08 0.08 0.21 -0.04 3.68 4.00 1dqeB1 PRO 64 HD3 0.08 0.19 0.20 -0.04 3.65 4.08 1dqeB1 GLU 65 H 0.03 0.06 -0.16 -0.55 8.60 7.98 1dqeB1 GLU 65 HA -0.03 0.18 0.66 -0.75 4.29 4.34 1dqeB1 GLU 65 HB2 -0.02 0.04 0.09 -0.04 2.09 2.16 1dqeB1 GLU 65 HB3 0.01 -0.07 0.08 -0.04 1.99 1.97 1dqeB1 GLU 65 HG2 0.02 -0.05 -0.07 -0.04 2.34 2.21 1dqeB1 GLU 65 HG3 -0.04 0.05 -0.04 -0.04 2.34 2.26 1dqeB1 GLY 66 H 0.03 0.58 -0.54 -0.55 8.43 7.96 1dqeB1 GLY 66 HA2 0.06 0.04 0.22 -0.51 4.01 3.81 1dqeB1 GLY 66 HA3 -0.01 0.10 0.50 -0.51 4.01 4.08 1dqeB1 ASN 67 H 0.10 -0.11 -0.25 -0.55 8.53 7.73 1dqeB1 ASN 67 HA 0.32 0.18 0.37 -0.75 4.76 4.87 1dqeB1 ASN 67 HB2 0.14 -0.11 -0.08 -0.04 2.88 2.80 1dqeB1 ASN 67 HB3 0.24 0.05 0.01 -0.04 2.79 3.04 1dqeB1 ASN 67 HD21 0.03 0.07 -0.06 -0.04 7.03 7.02 1dqeB1 ASN 67 HD22 0.07 -0.10 -0.07 -0.04 7.74 7.60 1dqeB1 LEU 68 H 0.21 0.12 0.09 -0.55 8.37 8.24 1dqeB1 LEU 68 HA 0.15 0.30 0.59 -0.75 4.35 4.63 1dqeB1 LEU 68 HB2 0.09 0.03 0.11 -0.04 1.64 1.82 1dqeB1 LEU 68 HB3 0.16 -0.05 0.07 -0.04 1.64 1.77 1dqeB1 LEU 68 HG 0.10 -0.03 -0.34 -0.04 1.64 1.33 1dqeB1 LEU 68 HD13 0.03 0.06 0.05 -0.04 0.93 1.04 1dqeB1 LEU 68 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 1dqeB1 HIS 69 H 0.24 0.66 0.12 -0.55 8.41 8.88 1dqeB1 HIS 69 HA 0.13 0.07 0.74 -0.75 4.63 4.81 1dqeB1 HIS 69 HB2 0.07 0.07 -0.22 -0.04 3.26 3.14 1dqeB1 HIS 69 HB3 0.07 0.09 -0.03 -0.04 3.20 3.29 1dqeB1 HIS 69 HD2 0.04 0.04 -0.01 -0.04 6.97 6.98 1dqeB1 HIS 69 HE1 0.04 0.05 -0.00 -0.04 7.75 7.79 1dqeB1 HIS 70 H -0.01 0.22 0.08 -0.55 8.41 8.16 1dqeB1 HIS 70 HA 0.04 0.09 0.08 -0.75 4.63 4.09 1dqeB1 HIS 70 HB2 -0.10 -0.01 0.08 -0.04 3.26 3.19 1dqeB1 HIS 70 HB3 -0.03 0.03 -0.01 -0.04 3.20 3.15 1dqeB1 HIS 70 HD2 0.01 0.17 -0.15 -0.04 6.97 6.95 1dqeB1 HIS 70 HE1 -0.58 0.02 -0.04 -0.04 7.75 7.11 1dqeB1 GLY 71 H -0.13 0.08 -0.11 -0.55 8.43 7.73 1dqeB1 GLY 71 HA2 0.11 0.09 0.43 -0.51 4.01 4.13 1dqeB1 GLY 71 HA3 0.18 0.07 0.28 -0.51 4.01 4.03 1dqeB1 ASN 72 H 0.88 0.10 -0.20 -0.55 8.53 8.77 1dqeB1 ASN 72 HA 0.13 0.09 0.48 -0.75 4.76 4.70 1dqeB1 ASN 72 HB2 0.06 0.07 0.02 -0.04 2.88 2.99 1dqeB1 ASN 72 HB3 0.04 0.09 -0.01 -0.04 2.79 2.87 1dqeB1 ASN 72 HD21 -0.44 -0.10 0.04 -0.04 7.03 6.48 1dqeB1 ASN 72 HD22 -0.31 0.62 0.18 -0.04 7.74 8.18 1dqeB1 ALA 73 H 0.21 0.51 -0.17 -0.55 8.40 8.40 1dqeB1 ALA 73 HA 0.16 0.10 0.60 -0.75 4.34 4.45 1dqeB1 ALA 73 HB3 0.09 0.01 0.04 -0.04 1.41 1.51 1dqeB1 MET 74 H 0.13 0.60 -0.16 -0.55 8.47 8.49 1dqeB1 MET 74 HA 0.09 -0.01 0.41 -0.75 4.52 4.25 1dqeB1 MET 74 HB2 0.08 0.02 0.10 -0.04 2.15 2.31 1dqeB1 MET 74 HB3 0.09 0.15 0.19 -0.04 2.03 2.42 1dqeB1 MET 74 HG2 0.05 -0.02 -0.05 -0.04 2.63 2.57 1dqeB1 MET 74 HG3 0.05 0.01 -0.33 -0.04 2.56 2.25 1dqeB1 MET 74 HE3 0.05 -0.00 -0.06 -0.04 2.10 2.04 1dqeB1 GLU 75 H 0.11 0.48 -0.14 -0.55 8.60 8.50 1dqeB1 GLU 75 HA 0.04 -0.01 0.54 -0.75 4.29 4.10 1dqeB1 GLU 75 HB2 0.10 0.14 0.19 -0.04 2.09 2.48 1dqeB1 GLU 75 HB3 0.06 -0.02 0.02 -0.04 1.99 2.01 1dqeB1 GLU 75 HG2 0.04 -0.06 0.05 -0.04 2.34 2.33 1dqeB1 GLU 75 HG3 0.08 0.17 0.11 -0.04 2.34 2.66 1dqeB1 PHE 76 H 0.25 0.51 -0.23 -0.55 8.34 8.33 1dqeB1 PHE 76 HA 0.04 0.03 0.30 -0.75 4.62 4.24 1dqeB1 PHE 76 HB2 0.10 0.10 0.12 -0.04 3.15 3.44 1dqeB1 PHE 76 HB3 0.11 0.05 0.16 -0.04 3.06 3.34 1dqeB1 PHE 76 HD2 0.16 0.01 -0.08 -0.04 7.28 7.34 1dqeB1 PHE 76 HE2 0.15 0.01 -0.09 -0.04 7.38 7.41 1dqeB1 PHE 76 HZ 0.11 0.02 -0.08 -0.04 7.32 7.34 1dqeB1 ALA 77 H 0.21 0.61 -0.15 -0.55 8.40 8.52 1dqeB1 ALA 77 HA 0.01 0.03 0.32 -0.75 4.34 3.94 1dqeB1 ALA 77 HB3 0.12 -0.01 0.09 -0.04 1.41 1.56 1dqeB1 LYS 78 H 0.00 0.59 -0.17 -0.55 8.42 8.29 1dqeB1 LYS 78 HA -0.05 0.17 0.35 -0.75 4.32 4.04 1dqeB1 LYS 78 HB2 -0.02 0.08 0.11 -0.04 1.87 2.00 1dqeB1 LYS 78 HB3 -0.03 -0.07 -0.02 -0.04 1.79 1.63 1dqeB1 LYS 78 HG2 -0.00 0.05 -0.06 -0.04 1.46 1.40 1dqeB1 LYS 78 HG3 0.02 0.19 0.02 -0.04 1.46 1.65 1dqeB1 LYS 78 HD2 0.01 -0.08 -0.07 -0.04 1.69 1.51 1dqeB1 LYS 78 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 1dqeB1 LYS 78 HE2 -0.02 0.20 0.03 -0.04 2.99 3.16 1dqeB1 LYS 78 HE3 -0.01 -0.20 -0.21 -0.04 2.99 2.54 1dqeB1 LYS 79 H -0.15 0.61 -0.13 -0.55 8.42 8.20 1dqeB1 LYS 79 HA -0.19 -0.03 0.47 -0.75 4.32 3.81 1dqeB1 LYS 79 HB2 -0.21 0.02 0.13 -0.04 1.87 1.77 1dqeB1 LYS 79 HB3 -0.55 0.16 0.17 -0.04 1.79 1.53 1dqeB1 LYS 79 HG2 -0.98 0.00 -0.22 -0.04 1.46 0.23 1dqeB1 LYS 79 HG3 -0.29 -0.07 0.04 -0.04 1.46 1.10 1dqeB1 LYS 79 HD2 -0.12 -0.01 -0.02 -0.04 1.69 1.50 1dqeB1 LYS 79 HD3 -0.26 0.02 -0.02 -0.04 1.68 1.39 1dqeB1 LYS 79 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1dqeB1 LYS 79 HE3 -0.09 -0.03 -0.01 -0.04 2.99 2.82 1dqeB1 HIS 80 H -0.33 0.42 -0.35 -0.55 8.41 7.61 1dqeB1 HIS 80 HA -0.13 0.11 0.71 -0.75 4.63 4.56 1dqeB1 HIS 80 HB2 -0.34 0.06 0.05 -0.04 3.26 2.99 1dqeB1 HIS 80 HB3 -0.17 -0.09 -0.01 -0.04 3.20 2.88 1dqeB1 HIS 80 HD2 -1.85 0.08 -0.00 -0.04 6.97 5.15 1dqeB1 HIS 80 HE1 -0.05 -0.04 -0.03 -0.04 7.75 7.58 1dqeB1 GLY 81 H -0.09 0.41 -0.33 -0.55 8.43 7.87 1dqeB1 GLY 81 HA2 -0.06 0.01 0.19 -0.51 4.01 3.64 1dqeB1 GLY 81 HA3 -0.05 0.06 0.35 -0.51 4.01 3.87 1dqeB1 ALA 82 H -0.06 0.54 0.00 -0.55 8.40 8.34 1dqeB1 ALA 82 HA -0.11 0.01 0.58 -0.75 4.34 4.07 1dqeB1 ALA 82 HB3 -0.04 -0.04 -0.11 -0.04 1.41 1.18 1dqeB1 ASP 83 H -0.08 0.06 0.19 -0.55 8.40 8.02 1dqeB1 ASP 83 HA -0.03 0.22 0.60 -0.75 4.63 4.66 1dqeB1 ASP 83 HB2 -0.02 -0.03 0.20 -0.04 2.71 2.81 1dqeB1 ASP 83 HB3 -0.04 0.15 0.13 -0.04 2.70 2.89 1dqeB1 GLU 84 H -0.00 0.18 0.16 -0.55 8.60 8.39 1dqeB1 GLU 84 HA 0.02 0.13 0.22 -0.75 4.29 3.90 1dqeB1 GLU 84 HB2 0.01 0.07 0.11 -0.04 2.09 2.24 1dqeB1 GLU 84 HB3 0.01 -0.01 0.13 -0.04 1.99 2.08 1dqeB1 GLU 84 HG2 0.03 0.01 -0.24 -0.04 2.34 2.10 1dqeB1 GLU 84 HG3 0.03 -0.02 0.05 -0.04 2.34 2.35 1dqeB1 THR 85 H 0.01 0.06 -0.15 -0.55 8.28 7.66 1dqeB1 THR 85 HA 0.05 0.10 0.37 -0.75 4.39 4.16 1dqeB1 THR 85 HB 0.04 -0.03 0.05 -0.04 4.32 4.33 1dqeB1 THR 85 HG23 0.08 0.03 -0.10 -0.04 1.22 1.19 1dqeB1 MET 86 H -0.00 0.03 -0.21 -0.55 8.47 7.74 1dqeB1 MET 86 HA 0.22 0.13 0.50 -0.75 4.52 4.62 1dqeB1 MET 86 HB2 -0.24 0.06 0.10 -0.04 2.15 2.03 1dqeB1 MET 86 HB3 -0.12 -0.09 0.14 -0.04 2.03 1.93 1dqeB1 MET 86 HG2 -0.10 -0.00 -0.30 -0.04 2.63 2.19 1dqeB1 MET 86 HG3 -0.45 0.03 0.00 -0.04 2.56 2.10 1dqeB1 MET 86 HE3 -0.41 0.04 -0.06 -0.04 2.10 1.64 1dqeB1 ALA 87 H 0.02 0.59 -0.22 -0.55 8.40 8.25 1dqeB1 ALA 87 HA 0.08 0.02 0.27 -0.75 4.34 3.95 1dqeB1 ALA 87 HB3 0.04 0.02 -0.04 -0.04 1.41 1.39 1dqeB1 GLN 88 H 0.07 0.57 -0.19 -0.55 8.47 8.37 1dqeB1 GLN 88 HA 0.05 -0.02 0.49 -0.75 4.36 4.13 1dqeB1 GLN 88 HB2 0.05 0.04 0.11 -0.04 2.15 2.31 1dqeB1 GLN 88 HB3 0.06 0.09 0.10 -0.04 2.02 2.23 1dqeB1 GLN 88 HG2 0.04 -0.00 -0.02 -0.04 2.40 2.38 1dqeB1 GLN 88 HG3 0.05 -0.01 -0.13 -0.04 2.39 2.26 1dqeB1 GLN 88 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.95 1dqeB1 GLN 88 HE22 0.03 -0.04 0.03 -0.04 7.69 7.68 1dqeB1 GLN 89 H 0.14 0.47 -0.19 -0.55 8.47 8.34 1dqeB1 GLN 89 HA 0.09 0.00 0.53 -0.75 4.36 4.22 1dqeB1 GLN 89 HB2 0.18 0.01 0.13 -0.04 2.15 2.42 1dqeB1 GLN 89 HB3 0.40 0.09 0.16 -0.04 2.02 2.63 1dqeB1 GLN 89 HG2 -0.05 0.03 -0.12 -0.04 2.40 2.21 1dqeB1 GLN 89 HG3 0.01 -0.08 0.10 -0.04 2.39 2.37 1dqeB1 GLN 89 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.89 1dqeB1 GLN 89 HE22 0.26 0.00 -0.01 -0.04 7.69 7.90 1dqeB1 LEU 90 H 0.21 0.58 -0.15 -0.55 8.37 8.46 1dqeB1 LEU 90 HA 0.29 0.04 0.42 -0.75 4.35 4.35 1dqeB1 LEU 90 HB2 0.19 0.11 0.07 -0.04 1.64 1.96 1dqeB1 LEU 90 HB3 0.33 -0.04 -0.08 -0.04 1.64 1.81 1dqeB1 LEU 90 HG 0.30 0.18 -0.03 -0.04 1.64 2.05 1dqeB1 LEU 90 HD13 0.16 -0.02 -0.10 -0.04 0.93 0.93 1dqeB1 LEU 90 HD23 0.45 -0.00 -0.06 -0.04 0.89 1.23 1dqeB1 ILE 91 H 0.09 0.58 -0.03 -0.55 8.25 8.34 1dqeB1 ILE 91 HA -0.05 -0.01 0.59 -0.75 4.18 3.95 1dqeB1 ILE 91 HB -0.03 0.11 0.16 -0.04 1.89 2.09 1dqeB1 ILE 91 HG12 -0.06 -0.08 -0.01 -0.04 1.49 1.29 1dqeB1 ILE 91 HG13 0.03 0.12 0.04 -0.04 1.21 1.36 1dqeB1 ILE 91 HG23 -0.47 -0.03 -0.10 -0.04 0.93 0.29 1dqeB1 ILE 91 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.74 1dqeB1 ASP 92 H 0.05 0.64 -0.19 -0.55 8.40 8.36 1dqeB1 ASP 92 HA 0.09 -0.03 0.34 -0.75 4.63 4.28 1dqeB1 ASP 92 HB2 0.06 0.12 0.08 -0.04 2.71 2.93 1dqeB1 ASP 92 HB3 0.07 -0.06 0.01 -0.04 2.70 2.69 1dqeB1 ILE 93 H 0.10 0.57 -0.17 -0.55 8.25 8.21 1dqeB1 ILE 93 HA 0.06 0.02 0.70 -0.75 4.18 4.20 1dqeB1 ILE 93 HB 0.20 0.13 0.19 -0.04 1.89 2.38 1dqeB1 ILE 93 HG12 -0.06 -0.05 0.01 -0.04 1.49 1.35 1dqeB1 ILE 93 HG13 0.00 0.12 0.08 -0.04 1.21 1.37 1dqeB1 ILE 93 HG23 0.09 -0.01 -0.12 -0.04 0.93 0.84 1dqeB1 ILE 93 HD13 -0.16 -0.02 -0.12 -0.04 0.88 0.54 1dqeB1 VAL 94 H 0.17 0.55 -0.10 -0.55 8.24 8.31 1dqeB1 VAL 94 HA 0.09 0.03 0.36 -0.75 4.13 3.85 1dqeB1 VAL 94 HB 0.02 0.08 0.20 -0.04 2.12 2.37 1dqeB1 VAL 94 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.83 1dqeB1 VAL 94 HG23 -0.10 0.07 0.04 -0.04 0.95 0.93 1dqeB1 HIS 95 H 0.15 0.65 -0.14 -0.55 8.41 8.52 1dqeB1 HIS 95 HA 0.11 -0.03 0.35 -0.75 4.63 4.31 1dqeB1 HIS 95 HB2 0.02 0.00 0.09 -0.04 3.26 3.33 1dqeB1 HIS 95 HB3 0.06 0.05 0.15 -0.04 3.20 3.41 1dqeB1 HIS 95 HD2 0.28 -0.02 0.01 -0.04 6.97 7.19 1dqeB1 HIS 95 HE1 0.08 -0.01 -0.04 -0.04 7.75 7.73 1dqeB1 GLY 96 H 0.11 0.60 -0.07 -0.55 8.43 8.53 1dqeB1 GLY 96 HA2 -0.02 -0.03 0.52 -0.51 4.01 3.96 1dqeB1 GLY 96 HA3 0.03 0.09 0.31 -0.51 4.01 3.93 1dqeB1 CYS 97 H 0.03 0.80 -0.10 -0.55 8.50 8.68 1dqeB1 CYS 97 HA -0.03 -0.01 0.60 -0.75 4.58 4.39 1dqeB1 CYS 97 HB2 0.01 0.09 0.18 -0.04 2.97 3.21 1dqeB1 CYS 97 HB3 -0.07 -0.06 0.10 -0.04 2.97 2.90 1dqeB1 GLU 98 H -0.02 0.54 -0.14 -0.55 8.60 8.44 1dqeB1 GLU 98 HA -0.05 0.03 0.52 -0.75 4.29 4.04 1dqeB1 GLU 98 HB2 0.07 0.10 0.09 -0.04 2.09 2.31 1dqeB1 GLU 98 HB3 0.41 -0.06 0.07 -0.04 1.99 2.37 1dqeB1 GLU 98 HG2 0.05 -0.04 0.02 -0.04 2.34 2.33 1dqeB1 GLU 98 HG3 0.04 0.36 0.05 -0.04 2.34 2.75 1dqeB1 LYS 99 H -0.03 0.29 -0.34 -0.55 8.42 7.78 1dqeB1 LYS 99 HA 0.05 0.08 0.68 -0.75 4.32 4.39 1dqeB1 LYS 99 HB2 -0.03 0.14 0.16 -0.04 1.87 2.10 1dqeB1 LYS 99 HB3 -0.01 -0.08 0.05 -0.04 1.79 1.71 1dqeB1 LYS 99 HG2 -0.23 0.20 0.05 -0.04 1.46 1.45 1dqeB1 LYS 99 HG3 -0.11 -0.08 0.01 -0.04 1.46 1.24 1dqeB1 LYS 99 HD2 -0.06 -0.07 -0.02 -0.04 1.69 1.50 1dqeB1 LYS 99 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1dqeB1 LYS 99 HE2 0.02 -0.06 -0.06 -0.04 2.99 2.85 1dqeB1 LYS 99 HE3 0.03 0.14 -0.33 -0.04 2.99 2.79 1dqeB1 SER 100 H -0.00 0.28 -0.06 -0.55 8.46 8.13 1dqeB1 SER 100 HA 0.01 0.02 0.18 -0.75 4.49 3.95 1dqeB1 SER 100 HB2 -0.01 -0.07 0.07 -0.04 3.95 3.90 1dqeB1 SER 100 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.94 1dqeB1 THR 101 H 0.01 0.23 -0.42 -0.55 8.28 7.56 1dqeB1 THR 101 HA -0.02 0.05 0.52 -0.75 4.39 4.19 1dqeB1 THR 101 HB -0.11 0.03 -0.02 -0.04 4.32 4.18 1dqeB1 THR 101 HG23 -0.16 0.01 -0.09 -0.04 1.22 0.94 1dqeB1 PRO 102 HA 0.09 -0.03 0.35 -0.51 4.44 4.33 1dqeB1 PRO 102 HB2 0.08 0.00 0.05 -0.04 2.28 2.37 1dqeB1 PRO 102 HB3 0.06 -0.02 0.11 -0.04 2.02 2.12 1dqeB1 PRO 102 HG2 0.03 -0.03 0.09 -0.04 2.03 2.08 1dqeB1 PRO 102 HG3 0.03 0.04 0.11 -0.04 2.03 2.18 1dqeB1 PRO 102 HD2 0.03 0.02 0.17 -0.04 3.68 3.85 1dqeB1 PRO 102 HD3 0.02 0.25 0.31 -0.04 3.65 4.18 1dqeB1 ALA 103 H 0.09 0.02 0.17 -0.55 8.40 8.14 1dqeB1 ALA 103 HA 0.10 0.11 0.55 -0.75 4.34 4.34 1dqeB1 ALA 103 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.46 1dqeB1 ASN 104 H -0.08 0.29 0.19 -0.55 8.53 8.38 1dqeB1 ASN 104 HA 0.04 0.05 0.44 -0.75 4.76 4.54 1dqeB1 ASN 104 HB2 0.21 0.24 -0.22 -0.04 2.88 3.06 1dqeB1 ASN 104 HB3 0.18 0.03 -0.06 -0.04 2.79 2.90 1dqeB1 ASN 104 HD21 0.06 -0.06 0.01 -0.04 7.03 7.01 1dqeB1 ASN 104 HD22 0.10 0.17 -0.04 -0.04 7.74 7.94 1dqeB1 ASP 105 H 0.00 0.12 0.12 -0.55 8.40 8.09 1dqeB1 ASP 105 HA -0.06 0.22 0.67 -0.75 4.63 4.70 1dqeB1 ASP 105 HB2 -0.01 -0.02 0.08 -0.04 2.71 2.72 1dqeB1 ASP 105 HB3 -0.02 0.02 0.11 -0.04 2.70 2.76 1dqeB1 ASP 106 H 0.03 0.06 -0.02 -0.55 8.40 7.92 1dqeB1 ASP 106 HA 0.03 0.17 0.87 -0.75 4.63 4.95 1dqeB1 ASP 106 HB2 0.03 0.09 0.12 -0.04 2.71 2.91 1dqeB1 ASP 106 HB3 0.06 -0.01 0.14 -0.04 2.70 2.85 1dqeB1 LYS 107 H 0.04 0.23 0.11 -0.55 8.42 8.24 1dqeB1 LYS 107 HA 0.13 0.20 0.30 -0.75 4.32 4.19 1dqeB1 LYS 107 HB2 0.05 -0.06 0.12 -0.04 1.87 1.94 1dqeB1 LYS 107 HB3 0.10 0.05 -0.05 -0.04 1.79 1.85 1dqeB1 LYS 107 HG2 -0.06 0.07 0.00 -0.04 1.46 1.43 1dqeB1 LYS 107 HG3 -0.03 0.07 0.00 -0.04 1.46 1.47 1dqeB1 LYS 107 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.64 1dqeB1 LYS 107 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1dqeB1 LYS 107 HE2 -0.09 0.05 -0.01 -0.04 2.99 2.90 1dqeB1 LYS 107 HE3 -0.06 0.01 0.02 -0.04 2.99 2.92 1dqeB1 CYS 108 H 0.08 0.11 -0.04 -0.55 8.50 8.10 1dqeB1 CYS 108 HA 0.10 0.13 0.28 -0.75 4.58 4.33 1dqeB1 CYS 108 HB2 0.06 -0.04 0.03 -0.04 2.97 2.98 1dqeB1 CYS 108 HB3 0.06 0.09 -0.03 -0.04 2.97 3.05 1dqeB1 ILE 109 H 0.09 0.08 -0.34 -0.55 8.25 7.53 1dqeB1 ILE 109 HA 0.06 0.06 0.42 -0.75 4.18 3.96 1dqeB1 ILE 109 HB 0.10 0.11 0.05 -0.04 1.89 2.11 1dqeB1 ILE 109 HG12 0.04 0.02 -0.00 -0.04 1.49 1.51 1dqeB1 ILE 109 HG13 0.05 -0.15 0.00 -0.04 1.21 1.08 1dqeB1 ILE 109 HG23 0.05 0.03 -0.09 -0.04 0.93 0.88 1dqeB1 ILE 109 HD13 0.04 0.01 0.02 -0.04 0.88 0.91 1dqeB1 TRP 110 H 0.29 0.37 -0.19 -0.55 7.97 7.89 1dqeB1 TRP 110 HA 0.01 0.10 0.32 -0.75 4.62 4.29 1dqeB1 TRP 110 HB2 0.01 0.01 0.07 -0.04 3.23 3.28 1dqeB1 TRP 110 HB3 0.01 0.03 0.14 -0.04 3.23 3.37 1dqeB1 TRP 110 HD1 0.01 0.30 -0.03 -0.04 7.22 7.45 1dqeB1 TRP 110 HE1 0.00 0.22 -0.06 -0.04 10.20 10.33 1dqeB1 TRP 110 HE3 0.02 0.01 -0.11 -0.04 7.59 7.47 1dqeB1 TRP 110 HZ2 0.01 0.11 0.05 -0.04 7.44 7.57 1dqeB1 TRP 110 HZ3 0.03 0.07 -0.03 -0.04 7.13 7.16 1dqeB1 TRP 110 HH2 0.03 -0.07 -0.05 -0.04 7.19 7.05 1dqeB1 THR 111 H 0.25 0.55 -0.22 -0.55 8.28 8.31 1dqeB1 THR 111 HA -0.21 0.04 0.33 -0.75 4.39 3.80 1dqeB1 THR 111 HB 0.10 0.06 0.17 -0.04 4.32 4.61 1dqeB1 THR 111 HG23 0.06 -0.03 -0.04 -0.04 1.22 1.17 1dqeB1 LEU 112 H 0.02 0.39 -0.27 -0.55 8.37 7.97 1dqeB1 LEU 112 HA -0.03 -0.03 0.49 -0.75 4.35 4.03 1dqeB1 LEU 112 HB2 0.01 -0.05 0.13 -0.04 1.64 1.70 1dqeB1 LEU 112 HB3 -0.01 0.16 0.13 -0.04 1.64 1.88 1dqeB1 LEU 112 HG -0.05 0.06 -0.22 -0.04 1.64 1.40 1dqeB1 LEU 112 HD13 -0.03 -0.05 -0.13 -0.04 0.93 0.67 1dqeB1 LEU 112 HD23 -0.01 -0.01 -0.30 -0.04 0.89 0.53 1dqeB1 GLY 113 H -0.10 0.51 -0.14 -0.55 8.43 8.16 1dqeB1 GLY 113 HA2 -0.10 -0.01 0.34 -0.51 4.01 3.73 1dqeB1 GLY 113 HA3 -0.15 0.12 0.30 -0.51 4.01 3.77 1dqeB1 VAL 114 H -0.45 0.53 -0.08 -0.55 8.24 7.69 1dqeB1 VAL 114 HA -0.26 0.08 0.33 -0.75 4.13 3.52 1dqeB1 VAL 114 HB -0.48 0.02 0.13 -0.04 2.12 1.75 1dqeB1 VAL 114 HG13 -0.21 -0.03 -0.11 -0.04 0.97 0.57 1dqeB1 VAL 114 HG23 -1.25 0.09 -0.07 -0.04 0.95 -0.32 1dqeB1 ALA 115 H -0.14 0.71 -0.13 -0.55 8.40 8.29 1dqeB1 ALA 115 HA 0.02 -0.02 0.32 -0.75 4.34 3.90 1dqeB1 ALA 115 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1dqeB1 THR 116 H -0.08 0.53 -0.13 -0.55 8.28 8.05 1dqeB1 THR 116 HA -0.10 0.04 0.56 -0.75 4.39 4.14 1dqeB1 THR 116 HB -0.12 -0.05 0.12 -0.04 4.32 4.24 1dqeB1 THR 116 HG23 -0.10 0.04 -0.00 -0.04 1.22 1.12 1dqeB1 CYS 117 H -0.05 0.59 -0.08 -0.55 8.50 8.41 1dqeB1 CYS 117 HA -0.01 -0.00 0.50 -0.75 4.58 4.31 1dqeB1 CYS 117 HB2 -0.05 0.05 0.13 -0.04 2.97 3.05 1dqeB1 CYS 117 HB3 -0.04 0.14 0.22 -0.04 2.97 3.26 1dqeB1 PHE 118 H 0.14 0.61 -0.12 -0.55 8.34 8.42 1dqeB1 PHE 118 HA 0.02 -0.01 0.33 -0.75 4.62 4.20 1dqeB1 PHE 118 HB2 -0.01 0.01 0.04 -0.04 3.15 3.15 1dqeB1 PHE 118 HB3 0.02 0.11 0.16 -0.04 3.06 3.31 1dqeB1 PHE 118 HD2 0.12 0.01 -0.12 -0.04 7.28 7.25 1dqeB1 PHE 118 HE2 0.25 0.02 -0.05 -0.04 7.38 7.56 1dqeB1 PHE 118 HZ 0.16 -0.01 -0.07 -0.04 7.32 7.36 1dqeB1 LYS 119 H 0.22 0.70 0.00 -0.55 8.42 8.79 1dqeB1 LYS 119 HA 0.34 -0.05 0.48 -0.75 4.32 4.34 1dqeB1 LYS 119 HB2 -0.25 -0.03 0.10 -0.04 1.87 1.64 1dqeB1 LYS 119 HB3 -0.08 0.10 0.17 -0.04 1.79 1.94 1dqeB1 LYS 119 HG2 0.15 0.01 -0.26 -0.04 1.46 1.32 1dqeB1 LYS 119 HG3 0.16 -0.07 -0.06 -0.04 1.46 1.45 1dqeB1 LYS 119 HD2 -0.88 0.16 0.04 -0.04 1.69 0.97 1dqeB1 LYS 119 HD3 -0.66 -0.15 0.03 -0.04 1.68 0.85 1dqeB1 LYS 119 HE2 -0.19 -0.14 0.02 -0.04 2.99 2.63 1dqeB1 LYS 119 HE3 -0.06 -0.09 0.04 -0.04 2.99 2.84 1dqeB1 ALA 120 H 0.04 0.59 -0.16 -0.55 8.40 8.32 1dqeB1 ALA 120 HA 0.17 0.04 0.60 -0.75 4.34 4.39 1dqeB1 ALA 120 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1dqeB1 GLU 121 H -0.05 0.50 -0.15 -0.55 8.60 8.35 1dqeB1 GLU 121 HA -0.09 0.01 0.39 -0.75 4.29 3.85 1dqeB1 GLU 121 HB2 -0.17 0.12 0.15 -0.04 2.09 2.15 1dqeB1 GLU 121 HB3 -0.18 -0.08 -0.02 -0.04 1.99 1.68 1dqeB1 GLU 121 HG2 -0.04 0.20 0.06 -0.04 2.34 2.52 1dqeB1 GLU 121 HG3 -0.05 -0.05 0.01 -0.04 2.34 2.21 1dqeB1 ILE 122 H -0.20 0.58 -0.08 -0.55 8.25 8.00 1dqeB1 ILE 122 HA -0.31 -0.01 0.47 -0.75 4.18 3.58 1dqeB1 ILE 122 HB -0.01 0.17 0.14 -0.04 1.89 2.14 1dqeB1 ILE 122 HG12 -0.85 0.13 0.00 -0.04 1.49 0.73 1dqeB1 ILE 122 HG13 -0.61 -0.02 -0.09 -0.04 1.21 0.45 1dqeB1 ILE 122 HG23 -0.54 -0.02 -0.28 -0.04 0.93 0.05 1dqeB1 ILE 122 HD13 -0.10 -0.02 -0.07 -0.04 0.88 0.65 1dqeB1 HIS 123 H -0.02 0.67 -0.10 -0.55 8.41 8.42 1dqeB1 HIS 123 HA -0.00 -0.07 0.52 -0.75 4.63 4.32 1dqeB1 HIS 123 HB2 0.02 0.12 0.16 -0.04 3.26 3.53 1dqeB1 HIS 123 HB3 0.02 -0.07 0.01 -0.04 3.20 3.12 1dqeB1 HIS 123 HD2 0.11 0.01 -0.12 -0.04 6.97 6.92 1dqeB1 HIS 123 HE1 0.27 0.39 -0.13 -0.04 7.75 8.23 1dqeB1 LYS 124 H -0.01 0.56 -0.08 -0.55 8.42 8.33 1dqeB1 LYS 124 HA -0.03 0.01 0.48 -0.75 4.32 4.02 1dqeB1 LYS 124 HB2 -0.12 0.09 0.13 -0.04 1.87 1.93 1dqeB1 LYS 124 HB3 -0.10 -0.07 -0.01 -0.04 1.79 1.57 1dqeB1 LYS 124 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.38 1dqeB1 LYS 124 HG3 -0.03 0.12 0.08 -0.04 1.46 1.59 1dqeB1 LYS 124 HD2 -0.07 0.00 -0.02 -0.04 1.69 1.57 1dqeB1 LYS 124 HD3 -0.06 -0.06 -0.00 -0.04 1.68 1.52 1dqeB1 LYS 124 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.84 1dqeB1 LYS 124 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1dqeB1 LEU 125 H -0.29 0.41 -0.25 -0.55 8.37 7.70 1dqeB1 LEU 125 HA -0.34 0.06 0.66 -0.75 4.35 3.99 1dqeB1 LEU 125 HB2 -0.84 0.06 0.11 -0.04 1.64 0.93 1dqeB1 LEU 125 HB3 -1.82 -0.06 0.05 -0.04 1.64 -0.24 1dqeB1 LEU 125 HG -0.48 0.08 -0.01 -0.04 1.64 1.20 1dqeB1 LEU 125 HD13 -1.17 -0.03 -0.06 -0.04 0.93 -0.37 1dqeB1 LEU 125 HD23 -0.52 -0.02 -0.00 -0.04 0.89 0.31 1dqeB1 ASN 126 H -0.09 0.50 -0.46 -0.55 8.53 7.93 1dqeB1 ASN 126 HA 0.03 0.05 0.37 -0.75 4.76 4.45 1dqeB1 ASN 126 HB2 0.01 0.00 -0.07 -0.04 2.88 2.78 1dqeB1 ASN 126 HB3 0.07 0.09 0.18 -0.04 2.79 3.09 1dqeB1 ASN 126 HD21 0.04 -0.06 0.06 -0.04 7.03 7.02 1dqeB1 ASN 126 HD22 0.05 -0.02 0.08 -0.04 7.74 7.81 1dqeB1 TRP 127 H -0.02 0.57 -0.12 -0.55 7.97 7.86 1dqeB1 TRP 127 HA -0.17 0.07 0.70 -0.75 4.62 4.47 1dqeB1 TRP 127 HB2 -0.24 0.01 0.01 -0.04 3.23 2.97 1dqeB1 TRP 127 HB3 -0.24 -0.04 -0.00 -0.04 3.23 2.91 1dqeB1 TRP 127 HD1 -0.09 0.15 -0.40 -0.04 7.22 6.84 1dqeB1 TRP 127 HE1 -0.05 -0.06 -0.01 -0.04 10.20 10.04 1dqeB1 TRP 127 HE3 -0.13 -0.02 -0.05 -0.04 7.59 7.35 1dqeB1 TRP 127 HZ2 -0.03 -0.06 -0.01 -0.04 7.44 7.29 1dqeB1 TRP 127 HZ3 -0.02 -0.04 -0.06 -0.04 7.13 6.97 1dqeB1 TRP 127 HH2 -0.02 -0.10 0.02 -0.04 7.19 7.05 1dqeB1 ALA 128 H -0.12 0.09 -0.23 -0.55 8.40 7.59 1dqeB1 ALA 128 HA -0.96 0.12 0.56 -0.75 4.34 3.31 1dqeB1 ALA 128 HB3 -0.23 0.02 -0.03 -0.04 1.41 1.12 1dqeB1 PRO 129 HA -0.09 -0.08 0.32 -0.51 4.44 4.08 1dqeB1 PRO 129 HB2 0.00 0.16 -0.13 -0.04 2.28 2.28 1dqeB1 PRO 129 HB3 -0.06 -0.12 0.10 -0.04 2.02 1.91 1dqeB1 PRO 129 HG2 -0.22 0.13 0.00 -0.04 2.03 1.90 1dqeB1 PRO 129 HG3 -0.25 0.05 0.06 -0.04 2.03 1.85 1dqeB1 PRO 129 HD2 -1.20 0.11 0.13 -0.04 3.68 2.68 1dqeB1 PRO 129 HD3 -0.85 0.30 0.27 -0.04 3.65 3.33 1dqeB1 SER 130 H 0.00 -0.02 0.13 -0.55 8.46 8.03 1dqeB1 SER 130 HA 0.07 0.27 0.70 -0.75 4.49 4.78 1dqeB1 SER 130 HB2 0.04 0.00 0.04 -0.04 3.95 3.98 1dqeB1 SER 130 HB3 0.03 0.09 0.07 -0.04 3.93 4.08 1dqeB1 MET 131 H 0.03 -0.05 0.07 -0.55 8.47 7.97 1dqeB1 MET 131 HA 0.05 0.26 0.77 -0.75 4.52 4.85 1dqeB1 MET 131 HB2 0.02 0.03 -0.04 -0.04 2.15 2.13 1dqeB1 MET 131 HB3 0.02 -0.06 0.09 -0.04 2.03 2.04 1dqeB1 MET 131 HG2 0.02 -0.01 -0.04 -0.04 2.63 2.56 1dqeB1 MET 131 HG3 0.03 0.02 -0.27 -0.04 2.56 2.29 1dqeB1 MET 131 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 1dqeB1 ASP 132 H 0.04 -0.03 0.01 -0.55 8.40 7.87 1dqeB1 ASP 132 HA 0.07 0.17 0.91 -0.75 4.63 5.03 1dqeB1 ASP 132 HB2 0.05 -0.02 0.22 -0.04 2.71 2.91 1dqeB1 ASP 132 HB3 0.07 0.07 0.08 -0.04 2.70 2.87 1dqeB1 VAL 133 H 0.13 0.26 -0.11 -0.55 8.24 7.97 1dqeB1 VAL 133 HA 0.35 0.23 0.13 -0.75 4.13 4.08 1dqeB1 VAL 133 HB 0.28 -0.27 -0.18 -0.04 2.12 1.91 1dqeB1 VAL 133 HG13 0.17 0.05 -0.49 -0.04 0.97 0.65 1dqeB1 VAL 133 HG23 0.10 0.07 -0.13 -0.04 0.95 0.95 1dqeB1 ALA 134 H 0.18 -0.03 -0.18 -0.55 8.40 7.83 1dqeB1 ALA 134 HA 0.18 0.17 0.65 -0.75 4.34 4.59 1dqeB1 ALA 134 HB3 0.21 0.01 -0.06 -0.04 1.41 1.53 1dqeB1 VAL 135 H 0.12 0.52 0.27 -0.55 8.24 8.60 1dqeB1 VAL 135 HA 0.10 0.12 0.62 -0.75 4.13 4.22 1dqeB1 VAL 135 HB -0.15 -0.06 0.21 -0.04 2.12 2.08 1dqeB1 VAL 135 HG13 0.20 0.00 -0.05 -0.04 0.97 1.07 1dqeB1 VAL 135 HG23 -0.86 0.00 -0.04 -0.04 0.95 0.01 1dqeB1 GLY 136 H 0.14 0.51 0.05 -0.55 8.43 8.58 1dqeB1 GLY 136 HA2 0.07 0.13 0.16 -0.51 4.01 3.86 1dqeB1 GLY 136 HA3 0.06 0.10 0.52 -0.51 4.01 4.18 1dqeB1 GLU 137 H 0.03 0.23 -0.01 -0.55 8.60 8.30 1dqeB1 GLU 137 HA 0.09 0.24 0.58 -0.75 4.29 4.45 1dqeB1 GLU 137 HB2 0.03 -0.00 0.07 -0.04 2.09 2.15 1dqeB1 GLU 137 HB3 0.05 0.01 0.03 -0.04 1.99 2.04 1dqeB1 GLU 137 HG2 0.04 -0.02 -0.24 -0.04 2.34 2.08 1dqeB1 GLU 137 HG3 0.02 0.03 0.00 -0.04 2.34 2.35