============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 13 0.900 0.610 20.226 -5.110 -99.200 -91.000 PHE 19 1.000 2.331 -0.102 6.629 -99.200 -91.000 PHE 36 1.000 -3.803 -1.431 -2.724 -99.200 -91.000 PHE 39 1.000 -11.140 1.747 -3.766 -99.200 -91.000 TYR 43 0.840 4.348 8.450 -8.855 -99.200 -91.000 HIS 56 0.900 4.126 -9.825 2.705 -99.200 -91.000 PHE 61 1.000 5.814 2.069 3.659 -99.200 -91.000 TYR 64 0.840 -4.404 4.747 -4.626 -99.200 -91.000 HIS 78 0.900 -8.314 1.756 8.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgqA19 GLY 31 HA2 0.00 -0.02 0.12 -0.51 4.01 3.60 2dgqA19 GLY 31 HA3 0.01 -0.07 0.18 -0.51 4.01 3.61 2dgqA19 SER 32 H 0.01 0.19 0.04 -0.55 8.46 8.15 2dgqA19 SER 32 HA 0.00 0.09 0.73 -0.75 4.49 4.56 2dgqA19 SER 32 HB2 0.00 0.07 -0.13 -0.04 3.95 3.85 2dgqA19 SER 32 HB3 0.01 -0.03 -0.00 -0.04 3.93 3.86 2dgqA19 SER 33 H 0.00 0.12 0.10 -0.55 8.46 8.14 2dgqA19 SER 33 HA 0.01 -0.01 0.36 -0.75 4.49 4.09 2dgqA19 SER 33 HB2 0.00 -0.04 0.06 -0.04 3.95 3.94 2dgqA19 SER 33 HB3 0.00 0.03 0.13 -0.04 3.93 4.05 2dgqA19 GLY 34 H 0.01 0.03 0.13 -0.55 8.43 8.05 2dgqA19 GLY 34 HA2 0.01 0.04 0.38 -0.51 4.01 3.93 2dgqA19 GLY 34 HA3 0.01 0.11 0.44 -0.51 4.01 4.07 2dgqA19 SER 35 H 0.01 0.01 0.14 -0.55 8.46 8.07 2dgqA19 SER 35 HA 0.01 0.02 0.39 -0.75 4.49 4.15 2dgqA19 SER 35 HB2 0.00 -0.02 0.14 -0.04 3.95 4.04 2dgqA19 SER 35 HB3 0.00 -0.02 0.07 -0.04 3.93 3.95 2dgqA19 SER 36 H 0.01 0.16 0.25 -0.55 8.46 8.34 2dgqA19 SER 36 HA 0.01 0.11 0.84 -0.75 4.49 4.69 2dgqA19 SER 36 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 2dgqA19 SER 36 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 2dgqA19 GLY 37 H 0.00 0.09 0.09 -0.55 8.43 8.07 2dgqA19 GLY 37 HA2 -0.01 0.12 0.57 -0.51 4.01 4.18 2dgqA19 GLY 37 HA3 -0.00 -0.07 0.41 -0.51 4.01 3.84 2dgqA19 VAL 38 H -0.01 0.02 0.13 -0.55 8.24 7.82 2dgqA19 VAL 38 HA -0.05 0.05 0.37 -0.75 4.13 3.74 2dgqA19 VAL 38 HB -0.04 0.11 0.07 -0.04 2.12 2.23 2dgqA19 VAL 38 HG13 -0.02 -0.01 0.10 -0.04 0.97 1.00 2dgqA19 VAL 38 HG23 0.00 -0.02 -0.05 -0.04 0.95 0.84 2dgqA19 PRO 39 HA -0.09 0.08 0.50 -0.51 4.44 4.42 2dgqA19 PRO 39 HB2 -0.91 -0.00 0.01 -0.04 2.28 1.33 2dgqA19 PRO 39 HB3 -0.27 0.07 0.17 -0.04 2.02 1.94 2dgqA19 PRO 39 HG2 -0.55 -0.02 0.12 -0.04 2.03 1.54 2dgqA19 PRO 39 HG3 -0.34 0.08 0.13 -0.04 2.03 1.86 2dgqA19 PRO 39 HD2 -0.13 0.01 0.24 -0.04 3.68 3.77 2dgqA19 PRO 39 HD3 -0.13 0.13 0.19 -0.04 3.65 3.81 2dgqA19 MET 40 H 0.08 0.18 0.20 -0.55 8.47 8.38 2dgqA19 MET 40 HA 0.29 0.15 0.95 -0.75 4.52 5.15 2dgqA19 MET 40 HB2 0.09 -0.03 0.10 -0.04 2.15 2.27 2dgqA19 MET 40 HB3 0.11 0.05 0.02 -0.04 2.03 2.16 2dgqA19 MET 40 HG2 0.08 -0.02 -0.03 -0.04 2.63 2.62 2dgqA19 MET 40 HG3 0.06 0.12 -0.40 -0.04 2.56 2.29 2dgqA19 MET 40 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.09 2dgqA19 LYS 41 H 0.20 0.12 0.13 -0.55 8.42 8.32 2dgqA19 LYS 41 HA 0.04 0.28 1.06 -0.75 4.32 4.95 2dgqA19 LYS 41 HB2 -0.36 0.02 0.19 -0.04 1.87 1.68 2dgqA19 LYS 41 HB3 -1.28 -0.02 -0.10 -0.04 1.79 0.34 2dgqA19 LYS 41 HG2 -0.12 -0.02 -0.39 -0.04 1.46 0.88 2dgqA19 LYS 41 HG3 -0.32 0.03 -0.08 -0.04 1.46 1.05 2dgqA19 LYS 41 HD2 -0.54 0.01 -0.08 -0.04 1.69 1.04 2dgqA19 LYS 41 HD3 0.04 -0.06 0.01 -0.04 1.68 1.62 2dgqA19 LYS 41 HE2 0.07 0.01 -0.03 -0.04 2.99 3.00 2dgqA19 LYS 41 HE3 -0.01 -0.03 -0.11 -0.04 2.99 2.79 2dgqA19 ASP 42 H -0.09 0.24 0.24 -0.55 8.40 8.24 2dgqA19 ASP 42 HA 0.03 0.19 0.95 -0.75 4.63 5.05 2dgqA19 ASP 42 HB2 -0.09 0.00 0.10 -0.04 2.71 2.68 2dgqA19 ASP 42 HB3 -0.19 -0.12 -0.01 -0.04 2.70 2.34 2dgqA19 HIS 43 H 0.18 0.18 0.16 -0.55 8.41 8.38 2dgqA19 HIS 43 HA -0.04 0.11 0.39 -0.75 4.63 4.35 2dgqA19 HIS 43 HB2 -0.02 0.06 0.04 -0.04 3.26 3.30 2dgqA19 HIS 43 HB3 -0.02 0.04 0.14 -0.04 3.20 3.32 2dgqA19 HIS 43 HD2 -0.01 0.05 -0.09 -0.04 6.97 6.88 2dgqA19 HIS 43 HE1 -0.01 0.02 0.04 -0.04 7.75 7.76 2dgqA19 ASP 44 H -0.83 -0.01 -0.24 -0.55 8.40 6.78 2dgqA19 ASP 44 HA -0.12 0.28 0.83 -0.75 4.63 4.86 2dgqA19 ASP 44 HB2 -0.18 0.00 0.02 -0.04 2.71 2.52 2dgqA19 ASP 44 HB3 -0.38 -0.08 0.10 -0.04 2.70 2.29 2dgqA19 ALA 45 H -0.14 0.42 -0.57 -0.55 8.40 7.56 2dgqA19 ALA 45 HA -0.09 -0.08 0.33 -0.75 4.34 3.74 2dgqA19 ALA 45 HB3 -0.11 0.01 0.06 -0.04 1.41 1.34 2dgqA19 ILE 46 H -0.03 0.18 0.12 -0.55 8.25 7.97 2dgqA19 ILE 46 HA -0.04 0.22 0.81 -0.75 4.18 4.41 2dgqA19 ILE 46 HB -0.00 -0.07 0.00 -0.04 1.89 1.78 2dgqA19 ILE 46 HG12 -0.04 0.14 -0.13 -0.04 1.49 1.42 2dgqA19 ILE 46 HG13 -0.04 -0.12 -0.46 -0.04 1.21 0.55 2dgqA19 ILE 46 HG23 -0.01 0.03 -0.07 -0.04 0.93 0.84 2dgqA19 ILE 46 HD13 -0.03 0.00 -0.03 -0.04 0.88 0.78 2dgqA19 LYS 47 H -0.03 0.28 0.11 -0.55 8.42 8.22 2dgqA19 LYS 47 HA -0.03 0.16 1.04 -0.75 4.32 4.74 2dgqA19 LYS 47 HB2 -0.08 0.00 -0.04 -0.04 1.87 1.71 2dgqA19 LYS 47 HB3 -0.06 0.05 0.13 -0.04 1.79 1.86 2dgqA19 LYS 47 HG2 0.10 0.03 -0.45 -0.04 1.46 1.11 2dgqA19 LYS 47 HG3 -0.05 0.01 -0.18 -0.04 1.46 1.20 2dgqA19 LYS 47 HD2 -0.20 0.00 -0.08 -0.04 1.69 1.37 2dgqA19 LYS 47 HD3 -0.36 -0.05 -0.12 -0.04 1.68 1.11 2dgqA19 LYS 47 HE2 -0.68 -0.01 -0.10 -0.04 2.99 2.15 2dgqA19 LYS 47 HE3 -0.26 0.03 -0.10 -0.04 2.99 2.62 2dgqA19 LEU 48 H -0.02 0.42 0.30 -0.55 8.37 8.52 2dgqA19 LEU 48 HA 0.07 0.15 0.72 -0.75 4.35 4.54 2dgqA19 LEU 48 HB2 -0.11 -0.00 0.14 -0.04 1.64 1.63 2dgqA19 LEU 48 HB3 -0.00 -0.00 -0.08 -0.04 1.64 1.52 2dgqA19 LEU 48 HG 0.07 -0.03 -0.13 -0.04 1.64 1.51 2dgqA19 LEU 48 HD13 0.17 0.04 -0.04 -0.04 0.93 1.06 2dgqA19 LEU 48 HD23 0.03 0.01 -0.28 -0.04 0.89 0.60 2dgqA19 PHE 49 H 0.23 0.76 0.51 -0.55 8.34 9.29 2dgqA19 PHE 49 HA 0.05 0.15 1.11 -0.75 4.62 5.18 2dgqA19 PHE 49 HB2 0.35 -0.04 0.08 -0.04 3.15 3.50 2dgqA19 PHE 49 HB3 0.10 0.04 0.24 -0.04 3.06 3.40 2dgqA19 PHE 49 HD2 -0.63 -0.05 -0.16 -0.04 7.28 6.41 2dgqA19 PHE 49 HE2 -0.31 -0.04 -0.14 -0.04 7.38 6.85 2dgqA19 PHE 49 HZ -0.13 0.00 -0.06 -0.04 7.32 7.09 2dgqA19 VAL 50 H -0.65 0.57 0.45 -0.55 8.24 8.06 2dgqA19 VAL 50 HA -0.19 0.43 1.14 -0.75 4.13 4.76 2dgqA19 VAL 50 HB -0.19 -0.07 0.15 -0.04 2.12 1.97 2dgqA19 VAL 50 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.84 2dgqA19 VAL 50 HG23 0.05 0.02 -0.12 -0.04 0.95 0.87 2dgqA19 GLY 51 H -0.12 0.51 0.31 -0.55 8.43 8.58 2dgqA19 GLY 51 HA2 -0.19 0.26 1.10 -0.51 4.01 4.67 2dgqA19 GLY 51 HA3 0.02 0.02 0.41 -0.51 4.01 3.95 2dgqA19 GLN 52 H -0.08 0.02 -0.03 -0.55 8.47 7.83 2dgqA19 GLN 52 HA -0.02 0.29 0.83 -0.75 4.36 4.71 2dgqA19 GLN 52 HB2 -0.02 -0.32 0.25 -0.04 2.15 2.02 2dgqA19 GLN 52 HB3 -0.03 0.19 0.23 -0.04 2.02 2.37 2dgqA19 GLN 52 HG2 -0.01 -0.00 -0.40 -0.04 2.40 1.95 2dgqA19 GLN 52 HG3 -0.03 -0.08 0.03 -0.04 2.39 2.26 2dgqA19 GLN 52 HE21 -0.01 0.22 0.22 -0.04 6.97 7.36 2dgqA19 GLN 52 HE22 -0.01 -0.07 0.03 -0.04 7.69 7.59 2dgqA19 ILE 53 H -0.03 0.31 -0.23 -0.55 8.25 7.75 2dgqA19 ILE 53 HA -0.05 0.18 0.77 -0.75 4.18 4.32 2dgqA19 ILE 53 HB 0.09 -0.08 -0.14 -0.04 1.89 1.72 2dgqA19 ILE 53 HG12 0.01 0.04 -0.17 -0.04 1.49 1.33 2dgqA19 ILE 53 HG13 -0.03 -0.17 -0.29 -0.04 1.21 0.68 2dgqA19 ILE 53 HG23 -0.09 0.01 -0.16 -0.04 0.93 0.64 2dgqA19 ILE 53 HD13 0.02 -0.02 -0.23 -0.04 0.88 0.60 2dgqA19 PRO 54 HA -0.09 0.12 0.31 -0.51 4.44 4.27 2dgqA19 PRO 54 HB2 -0.07 0.02 0.01 -0.04 2.28 2.20 2dgqA19 PRO 54 HB3 -0.06 0.10 -0.04 -0.04 2.02 1.98 2dgqA19 PRO 54 HG2 -0.08 -0.07 -0.15 -0.04 2.03 1.69 2dgqA19 PRO 54 HG3 -0.05 0.10 -0.15 -0.04 2.03 1.89 2dgqA19 PRO 54 HD2 -0.07 -0.02 0.14 -0.04 3.68 3.69 2dgqA19 PRO 54 HD3 -0.05 0.34 0.11 -0.04 3.65 4.00 2dgqA19 ARG 55 H -0.09 0.20 0.11 -0.55 8.46 8.12 2dgqA19 ARG 55 HA -0.22 0.13 0.88 -0.75 4.34 4.38 2dgqA19 ARG 55 HB2 -0.06 0.01 0.17 -0.04 1.90 1.98 2dgqA19 ARG 55 HB3 -0.05 0.00 0.01 -0.04 1.80 1.71 2dgqA19 ARG 55 HG2 -0.12 0.08 -0.15 -0.04 1.67 1.43 2dgqA19 ARG 55 HG3 -0.04 0.01 -0.00 -0.04 1.67 1.60 2dgqA19 ARG 55 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 2dgqA19 ARG 55 HD3 -0.04 -0.03 0.04 -0.04 3.22 3.15 2dgqA19 GLY 56 H -0.11 0.23 0.11 -0.55 8.43 8.12 2dgqA19 GLY 56 HA2 -0.03 0.00 0.32 -0.51 4.01 3.79 2dgqA19 GLY 56 HA3 -0.04 0.22 0.76 -0.51 4.01 4.44 2dgqA19 LEU 57 H -0.08 0.17 -0.11 -0.55 8.37 7.80 2dgqA19 LEU 57 HA -0.02 0.17 0.81 -0.75 4.35 4.56 2dgqA19 LEU 57 HB2 -0.05 0.04 -0.07 -0.04 1.64 1.51 2dgqA19 LEU 57 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.54 2dgqA19 LEU 57 HG -0.05 -0.01 -0.20 -0.04 1.64 1.34 2dgqA19 LEU 57 HD13 -0.05 0.03 -0.07 -0.04 0.93 0.80 2dgqA19 LEU 57 HD23 -0.03 0.03 -0.09 -0.04 0.89 0.76 2dgqA19 ASP 58 H 0.01 0.12 0.18 -0.55 8.40 8.16 2dgqA19 ASP 58 HA 0.07 0.31 0.82 -0.75 4.63 5.08 2dgqA19 ASP 58 HB2 0.03 -0.13 0.07 -0.04 2.71 2.64 2dgqA19 ASP 58 HB3 0.05 0.02 0.17 -0.04 2.70 2.89 2dgqA19 GLU 59 H 0.05 0.28 0.15 -0.55 8.60 8.53 2dgqA19 GLU 59 HA 0.08 0.08 0.36 -0.75 4.29 4.06 2dgqA19 GLU 59 HB2 0.04 0.07 0.04 -0.04 2.09 2.19 2dgqA19 GLU 59 HB3 0.05 0.05 0.04 -0.04 1.99 2.10 2dgqA19 GLU 59 HG2 0.05 -0.00 -0.15 -0.04 2.34 2.19 2dgqA19 GLU 59 HG3 0.05 -0.06 0.08 -0.04 2.34 2.37 2dgqA19 GLN 60 H 0.03 0.03 -0.49 -0.55 8.47 7.49 2dgqA19 GLN 60 HA 0.03 0.17 0.55 -0.75 4.36 4.35 2dgqA19 GLN 60 HB2 0.01 -0.01 -0.00 -0.04 2.15 2.10 2dgqA19 GLN 60 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 2dgqA19 GLN 60 HG2 0.02 0.04 -0.04 -0.04 2.40 2.39 2dgqA19 GLN 60 HG3 0.02 -0.08 0.00 -0.04 2.39 2.29 2dgqA19 GLN 60 HE21 0.01 0.00 -0.01 -0.04 6.97 6.94 2dgqA19 GLN 60 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 2dgqA19 ASP 61 H 0.02 0.38 -0.23 -0.55 8.40 8.01 2dgqA19 ASP 61 HA -0.01 0.25 0.82 -0.75 4.63 4.94 2dgqA19 ASP 61 HB2 -0.01 -0.26 0.20 -0.04 2.71 2.60 2dgqA19 ASP 61 HB3 -0.03 0.07 0.03 -0.04 2.70 2.73 2dgqA19 LEU 62 H 0.02 0.16 -0.06 -0.55 8.37 7.95 2dgqA19 LEU 62 HA -0.17 0.16 0.64 -0.75 4.35 4.24 2dgqA19 LEU 62 HB2 0.15 -0.03 0.02 -0.04 1.64 1.74 2dgqA19 LEU 62 HB3 0.05 -0.01 -0.05 -0.04 1.64 1.60 2dgqA19 LEU 62 HG 0.01 0.04 -0.18 -0.04 1.64 1.48 2dgqA19 LEU 62 HD13 0.12 -0.02 -0.25 -0.04 0.93 0.74 2dgqA19 LEU 62 HD23 -0.05 0.02 -0.11 -0.04 0.89 0.70 2dgqA19 LYS 63 H 0.07 0.29 -0.10 -0.55 8.42 8.13 2dgqA19 LYS 63 HA 0.24 -0.04 0.30 -0.75 4.32 4.07 2dgqA19 LYS 63 HB2 0.07 0.29 0.21 -0.04 1.87 2.40 2dgqA19 LYS 63 HB3 0.06 0.08 -0.04 -0.04 1.79 1.84 2dgqA19 LYS 63 HG2 0.09 -0.01 -0.04 -0.04 1.46 1.46 2dgqA19 LYS 63 HG3 0.10 -0.08 0.03 -0.04 1.46 1.47 2dgqA19 LYS 63 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 2dgqA19 LYS 63 HD3 0.04 0.04 -0.02 -0.04 1.68 1.70 2dgqA19 LYS 63 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 2dgqA19 LYS 63 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.97 2dgqA19 PRO 64 HA 0.02 0.07 0.24 -0.51 4.44 4.26 2dgqA19 PRO 64 HB2 -0.04 0.06 -0.07 -0.04 2.28 2.19 2dgqA19 PRO 64 HB3 -0.01 0.03 -0.01 -0.04 2.02 1.99 2dgqA19 PRO 64 HG2 -0.02 0.11 -0.03 -0.04 2.03 2.05 2dgqA19 PRO 64 HG3 0.00 0.05 -0.00 -0.04 2.03 2.04 2dgqA19 PRO 64 HD2 -0.02 -0.12 -1.28 -0.04 3.68 2.22 2dgqA19 PRO 64 HD3 0.02 0.15 -0.21 -0.04 3.65 3.57 2dgqA19 LEU 65 H -0.12 0.25 -0.36 -0.55 8.37 7.60 2dgqA19 LEU 65 HA -0.04 0.09 0.41 -0.75 4.35 4.06 2dgqA19 LEU 65 HB2 -0.55 0.01 0.14 -0.04 1.64 1.20 2dgqA19 LEU 65 HB3 -0.14 -0.01 0.00 -0.04 1.64 1.46 2dgqA19 LEU 65 HG -0.15 0.06 0.08 -0.04 1.64 1.59 2dgqA19 LEU 65 HD13 -0.22 -0.02 0.01 -0.04 0.93 0.67 2dgqA19 LEU 65 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.77 2dgqA19 PHE 66 H -0.34 0.45 0.00 -0.55 8.34 7.90 2dgqA19 PHE 66 HA 0.39 0.01 0.36 -0.75 4.62 4.62 2dgqA19 PHE 66 HB2 0.07 0.06 0.03 -0.04 3.15 3.27 2dgqA19 PHE 66 HB3 0.09 -0.05 0.02 -0.04 3.06 3.07 2dgqA19 PHE 66 HD2 0.07 -0.02 -0.16 -0.04 7.28 7.12 2dgqA19 PHE 66 HE2 -0.01 -0.04 -0.13 -0.04 7.38 7.17 2dgqA19 PHE 66 HZ -0.04 -0.02 -0.10 -0.04 7.32 7.12 2dgqA19 GLU 67 H 0.18 0.49 -0.64 -0.55 8.60 8.08 2dgqA19 GLU 67 HA 0.22 0.14 0.48 -0.75 4.29 4.37 2dgqA19 GLU 67 HB2 0.08 0.14 0.03 -0.04 2.09 2.30 2dgqA19 GLU 67 HB3 0.07 -0.05 0.03 -0.04 1.99 2.01 2dgqA19 GLU 67 HG2 0.13 -0.09 0.03 -0.04 2.34 2.37 2dgqA19 GLU 67 HG3 0.12 -0.00 -0.09 -0.04 2.34 2.33 2dgqA19 GLU 68 H 0.16 0.50 -0.57 -0.55 8.60 8.14 2dgqA19 GLU 68 HA -0.07 0.09 0.60 -0.75 4.29 4.16 2dgqA19 GLU 68 HB2 -0.26 0.13 0.13 -0.04 2.09 2.06 2dgqA19 GLU 68 HB3 -0.34 -0.08 0.07 -0.04 1.99 1.59 2dgqA19 GLU 68 HG2 -0.08 -0.06 0.01 -0.04 2.34 2.17 2dgqA19 GLU 68 HG3 -0.03 0.29 0.20 -0.04 2.34 2.76 2dgqA19 PHE 69 H 0.31 0.22 -0.18 -0.55 8.34 8.14 2dgqA19 PHE 69 HA 0.00 0.18 0.83 -0.75 4.62 4.88 2dgqA19 PHE 69 HB2 0.01 0.04 0.16 -0.04 3.15 3.32 2dgqA19 PHE 69 HB3 -0.08 -0.08 0.05 -0.04 3.06 2.91 2dgqA19 PHE 69 HD2 0.09 0.01 -0.04 -0.04 7.28 7.30 2dgqA19 PHE 69 HE2 0.05 0.01 -0.15 -0.04 7.38 7.25 2dgqA19 PHE 69 HZ 0.04 0.10 -0.17 -0.04 7.32 7.25 2dgqA19 GLY 70 H 0.27 0.44 0.17 -0.55 8.43 8.77 2dgqA19 GLY 70 HA2 0.07 0.15 0.51 -0.51 4.01 4.23 2dgqA19 GLY 70 HA3 -0.01 -0.10 0.27 -0.51 4.01 3.65 2dgqA19 ARG 71 H 0.11 0.10 0.14 -0.55 8.46 8.25 2dgqA19 ARG 71 HA 0.15 0.09 0.54 -0.75 4.34 4.37 2dgqA19 ARG 71 HB2 0.08 0.02 0.14 -0.04 1.90 2.10 2dgqA19 ARG 71 HB3 0.11 -0.06 0.16 -0.04 1.80 1.96 2dgqA19 ARG 71 HG2 0.07 0.22 -0.05 -0.04 1.67 1.87 2dgqA19 ARG 71 HG3 0.07 -0.03 0.08 -0.04 1.67 1.75 2dgqA19 ARG 71 HD2 0.03 0.02 0.02 -0.04 3.22 3.25 2dgqA19 ARG 71 HD3 0.05 -0.01 0.03 -0.04 3.22 3.24 2dgqA19 ILE 72 H 0.15 0.13 0.18 -0.55 8.25 8.16 2dgqA19 ILE 72 HA 0.10 0.04 0.50 -0.75 4.18 4.07 2dgqA19 ILE 72 HB 0.05 0.01 0.01 -0.04 1.89 1.92 2dgqA19 ILE 72 HG12 -0.13 -0.03 -0.07 -0.04 1.49 1.23 2dgqA19 ILE 72 HG13 0.19 0.13 -0.03 -0.04 1.21 1.45 2dgqA19 ILE 72 HG23 -0.08 0.03 -0.05 -0.04 0.93 0.79 2dgqA19 ILE 72 HD13 0.16 0.01 -0.02 -0.04 0.88 0.99 2dgqA19 TYR 73 H 0.08 0.62 0.34 -0.55 8.29 8.77 2dgqA19 TYR 73 HA 0.02 0.21 0.87 -0.75 4.56 4.90 2dgqA19 TYR 73 HB2 0.03 -0.04 -0.40 -0.04 3.06 2.61 2dgqA19 TYR 73 HB3 -0.01 -0.02 -0.29 -0.04 2.98 2.62 2dgqA19 TYR 73 HD2 0.01 0.08 -0.53 -0.04 7.15 6.67 2dgqA19 TYR 73 HE2 0.01 -0.11 -0.29 -0.04 6.85 6.41 2dgqA19 GLU 74 H 0.10 0.22 0.18 -0.55 8.60 8.55 2dgqA19 GLU 74 HA 0.03 0.09 0.56 -0.75 4.29 4.21 2dgqA19 GLU 74 HB2 0.26 0.15 -0.26 -0.04 2.09 2.20 2dgqA19 GLU 74 HB3 0.15 -0.06 0.01 -0.04 1.99 2.04 2dgqA19 GLU 74 HG2 0.05 0.02 -0.20 -0.04 2.34 2.17 2dgqA19 GLU 74 HG3 0.05 0.05 0.03 -0.04 2.34 2.43 2dgqA19 LEU 75 H 0.01 0.22 0.15 -0.55 8.37 8.20 2dgqA19 LEU 75 HA -0.01 0.33 1.16 -0.75 4.35 5.07 2dgqA19 LEU 75 HB2 -0.01 -0.03 0.00 -0.04 1.64 1.56 2dgqA19 LEU 75 HB3 0.03 -0.00 0.10 -0.04 1.64 1.73 2dgqA19 LEU 75 HG 0.04 -0.06 -0.16 -0.04 1.64 1.42 2dgqA19 LEU 75 HD13 -0.08 0.01 -0.07 -0.04 0.93 0.75 2dgqA19 LEU 75 HD23 0.16 0.01 -0.03 -0.04 0.89 0.98 2dgqA19 THR 76 H 0.04 0.55 0.27 -0.55 8.28 8.59 2dgqA19 THR 76 HA 0.03 0.08 0.77 -0.75 4.39 4.53 2dgqA19 THR 76 HB 0.12 0.01 0.02 -0.04 4.32 4.42 2dgqA19 THR 76 HG23 0.07 -0.01 -0.09 -0.04 1.22 1.15 2dgqA19 VAL 77 H 0.01 0.18 0.20 -0.55 8.24 8.07 2dgqA19 VAL 77 HA -0.08 0.10 1.08 -0.75 4.13 4.48 2dgqA19 VAL 77 HB -0.05 -0.02 0.14 -0.04 2.12 2.16 2dgqA19 VAL 77 HG13 -0.32 0.07 0.07 -0.04 0.97 0.74 2dgqA19 VAL 77 HG23 0.04 -0.04 -0.05 -0.04 0.95 0.87 2dgqA19 LEU 78 H -0.18 0.48 0.35 -0.55 8.37 8.48 2dgqA19 LEU 78 HA -0.04 0.15 0.77 -0.75 4.35 4.47 2dgqA19 LEU 78 HB2 -0.11 -0.01 0.04 -0.04 1.64 1.52 2dgqA19 LEU 78 HB3 -0.04 0.05 -0.02 -0.04 1.64 1.59 2dgqA19 LEU 78 HG -0.07 -0.07 -0.14 -0.04 1.64 1.32 2dgqA19 LEU 78 HD13 -0.34 -0.00 -0.12 -0.04 0.93 0.43 2dgqA19 LEU 78 HD23 0.13 0.02 -0.04 -0.04 0.89 0.96 2dgqA19 LYS 79 H -0.04 0.28 0.21 -0.55 8.42 8.32 2dgqA19 LYS 79 HA -0.09 -0.11 0.78 -0.75 4.32 4.15 2dgqA19 LYS 79 HB2 -0.03 0.09 -0.06 -0.04 1.87 1.84 2dgqA19 LYS 79 HB3 -0.03 -0.03 -0.35 -0.04 1.79 1.34 2dgqA19 LYS 79 HG2 -0.21 0.02 -0.28 -0.04 1.46 0.95 2dgqA19 LYS 79 HG3 -0.09 0.05 -0.36 -0.04 1.46 1.01 2dgqA19 LYS 79 HD2 -0.01 0.11 -0.06 -0.04 1.69 1.69 2dgqA19 LYS 79 HD3 0.00 -0.10 -0.09 -0.04 1.68 1.46 2dgqA19 LYS 79 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 2dgqA19 LYS 79 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.83 2dgqA19 ASP 80 H -0.01 0.33 -0.02 -0.55 8.40 8.16 2dgqA19 ASP 80 HA 0.00 0.13 0.38 -0.75 4.63 4.39 2dgqA19 ASP 80 HB2 0.01 -0.18 0.20 -0.04 2.71 2.70 2dgqA19 ASP 80 HB3 0.01 -0.27 0.20 -0.04 2.70 2.60 2dgqA19 ARG 81 H 0.01 0.01 0.21 -0.55 8.46 8.13 2dgqA19 ARG 81 HA 0.00 0.33 0.92 -0.75 4.34 4.84 2dgqA19 ARG 81 HB2 0.01 -0.09 0.17 -0.04 1.90 1.94 2dgqA19 ARG 81 HB3 0.01 0.07 -0.01 -0.04 1.80 1.83 2dgqA19 ARG 81 HG2 0.01 0.11 -0.04 -0.04 1.67 1.71 2dgqA19 ARG 81 HG3 0.01 -0.02 -0.09 -0.04 1.67 1.52 2dgqA19 ARG 81 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 2dgqA19 ARG 81 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 2dgqA19 LEU 82 H 0.01 0.02 0.18 -0.55 8.37 8.03 2dgqA19 LEU 82 HA 0.01 0.16 0.42 -0.75 4.35 4.18 2dgqA19 LEU 82 HB2 0.01 -0.11 0.16 -0.04 1.64 1.66 2dgqA19 LEU 82 HB3 0.01 0.09 0.02 -0.04 1.64 1.71 2dgqA19 LEU 82 HG 0.01 -0.05 0.08 -0.04 1.64 1.63 2dgqA19 LEU 82 HD13 0.00 0.01 0.04 -0.04 0.93 0.95 2dgqA19 LEU 82 HD23 0.00 0.03 0.03 -0.04 0.89 0.91 2dgqA19 THR 83 H 0.01 -0.18 -0.14 -0.55 8.28 7.42 2dgqA19 THR 83 HA 0.01 0.29 0.80 -0.75 4.39 4.73 2dgqA19 THR 83 HB 0.01 0.08 -0.03 -0.04 4.32 4.34 2dgqA19 THR 83 HG23 0.01 0.00 -0.09 -0.04 1.22 1.10 2dgqA19 GLY 84 H 0.01 -0.23 -0.26 -0.55 8.43 7.41 2dgqA19 GLY 84 HA2 0.00 0.28 -0.01 -0.51 4.01 3.77 2dgqA19 GLY 84 HA3 0.01 0.22 0.42 -0.51 4.01 4.15 2dgqA19 LEU 85 H 0.02 -0.08 -0.08 -0.55 8.37 7.68 2dgqA19 LEU 85 HA 0.04 0.21 0.78 -0.75 4.35 4.62 2dgqA19 LEU 85 HB2 0.03 -0.04 0.00 -0.04 1.64 1.59 2dgqA19 LEU 85 HB3 0.04 0.09 -0.03 -0.04 1.64 1.70 2dgqA19 LEU 85 HG 0.02 -0.11 -0.31 -0.04 1.64 1.19 2dgqA19 LEU 85 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 2dgqA19 LEU 85 HD23 0.02 0.04 -0.11 -0.04 0.89 0.79 2dgqA19 HIS 86 H 0.11 0.17 0.13 -0.55 8.41 8.28 2dgqA19 HIS 86 HA -0.00 0.04 0.44 -0.75 4.63 4.35 2dgqA19 HIS 86 HB2 -0.00 -0.00 0.17 -0.04 3.26 3.39 2dgqA19 HIS 86 HB3 -0.01 0.03 0.12 -0.04 3.20 3.31 2dgqA19 HIS 86 HD2 -0.01 -0.03 0.06 -0.04 6.97 6.96 2dgqA19 HIS 86 HE1 -0.05 -0.12 0.01 -0.04 7.75 7.55 2dgqA19 LYS 87 H -0.08 0.17 0.37 -0.55 8.42 8.33 2dgqA19 LYS 87 HA 0.06 0.08 0.50 -0.75 4.32 4.21 2dgqA19 LYS 87 HB2 -0.02 -0.00 0.01 -0.04 1.87 1.81 2dgqA19 LYS 87 HB3 0.03 0.04 -0.04 -0.04 1.79 1.78 2dgqA19 LYS 87 HG2 0.01 0.00 -0.01 -0.04 1.46 1.42 2dgqA19 LYS 87 HG3 -0.00 -0.09 0.04 -0.04 1.46 1.37 2dgqA19 LYS 87 HD2 -0.01 0.05 -0.84 -0.04 1.69 0.85 2dgqA19 LYS 87 HD3 -0.02 -0.00 -0.40 -0.04 1.68 1.21 2dgqA19 LYS 87 HE2 0.01 0.01 -0.13 -0.04 2.99 2.84 2dgqA19 LYS 87 HE3 0.02 0.04 -0.10 -0.04 2.99 2.91 2dgqA19 GLY 88 H 0.16 -0.02 0.03 -0.55 8.43 8.05 2dgqA19 GLY 88 HA2 0.24 0.22 0.26 -0.51 4.01 4.23 2dgqA19 GLY 88 HA3 0.10 0.25 0.94 -0.51 4.01 4.78 2dgqA19 CYS 89 H -0.00 0.08 0.28 -0.55 8.50 8.31 2dgqA19 CYS 89 HA -0.23 0.20 0.70 -0.75 4.58 4.50 2dgqA19 CYS 89 HB2 -0.32 -0.02 0.13 -0.04 2.97 2.72 2dgqA19 CYS 89 HB3 -0.01 0.13 0.09 -0.04 2.97 3.14 2dgqA19 ALA 90 H -0.63 0.55 0.40 -0.55 8.40 8.18 2dgqA19 ALA 90 HA -0.19 -0.01 0.86 -0.75 4.34 4.25 2dgqA19 ALA 90 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.29 2dgqA19 PHE 91 H 0.02 0.66 0.37 -0.55 8.34 8.84 2dgqA19 PHE 91 HA 0.04 0.12 0.93 -0.75 4.62 4.97 2dgqA19 PHE 91 HB2 0.03 0.00 0.18 -0.04 3.15 3.32 2dgqA19 PHE 91 HB3 0.02 0.04 -0.04 -0.04 3.06 3.04 2dgqA19 PHE 91 HD2 0.13 0.03 -0.05 -0.04 7.28 7.35 2dgqA19 PHE 91 HE2 0.01 0.00 -0.05 -0.04 7.38 7.30 2dgqA19 PHE 91 HZ -0.13 0.01 -0.06 -0.04 7.32 7.10 2dgqA19 LEU 92 H 0.01 0.64 0.38 -0.55 8.37 8.86 2dgqA19 LEU 92 HA -0.18 0.10 1.04 -0.75 4.35 4.56 2dgqA19 LEU 92 HB2 -0.63 -0.07 -0.01 -0.04 1.64 0.89 2dgqA19 LEU 92 HB3 -0.46 0.19 0.20 -0.04 1.64 1.53 2dgqA19 LEU 92 HG -0.79 -0.04 -0.44 -0.04 1.64 0.34 2dgqA19 LEU 92 HD13 -0.71 -0.01 -0.07 -0.04 0.93 0.10 2dgqA19 LEU 92 HD23 -1.44 -0.00 -0.09 -0.04 0.89 -0.68 2dgqA19 THR 93 H -0.15 0.38 0.26 -0.55 8.28 8.22 2dgqA19 THR 93 HA -0.09 0.17 1.09 -0.75 4.39 4.80 2dgqA19 THR 93 HB 0.05 -0.14 0.19 -0.04 4.32 4.39 2dgqA19 THR 93 HG23 -0.12 0.05 -0.13 -0.04 1.22 0.98 2dgqA19 TYR 94 H 0.02 0.33 0.23 -0.55 8.29 8.33 2dgqA19 TYR 94 HA 0.04 0.12 0.85 -0.75 4.56 4.82 2dgqA19 TYR 94 HB2 -0.03 0.05 0.10 -0.04 3.06 3.14 2dgqA19 TYR 94 HB3 0.00 -0.01 -0.03 -0.04 2.98 2.91 2dgqA19 TYR 94 HD2 -0.00 0.05 -0.17 -0.04 7.15 6.98 2dgqA19 TYR 94 HE2 0.03 0.18 -0.13 -0.04 6.85 6.88 2dgqA19 CYS 95 H 0.29 0.39 0.16 -0.55 8.50 8.80 2dgqA19 CYS 95 HA 0.17 0.06 0.48 -0.75 4.58 4.53 2dgqA19 CYS 95 HB2 0.14 -0.10 0.19 -0.04 2.97 3.17 2dgqA19 CYS 95 HB3 0.14 0.09 0.12 -0.04 2.97 3.28 2dgqA19 ALA 96 H 0.08 0.07 -0.00 -0.55 8.40 8.00 2dgqA19 ALA 96 HA -0.00 0.22 0.86 -0.75 4.34 4.66 2dgqA19 ALA 96 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 2dgqA19 ARG 97 H -0.04 0.19 0.13 -0.55 8.46 8.18 2dgqA19 ARG 97 HA -0.03 0.12 0.51 -0.75 4.34 4.18 2dgqA19 ARG 97 HB2 -0.05 0.09 0.02 -0.04 1.90 1.92 2dgqA19 ARG 97 HB3 -0.08 0.13 0.03 -0.04 1.80 1.84 2dgqA19 ARG 97 HG2 -0.06 -0.06 0.11 -0.04 1.67 1.62 2dgqA19 ARG 97 HG3 -0.04 -0.05 0.01 -0.04 1.67 1.55 2dgqA19 ARG 97 HD2 -0.04 0.02 -0.03 -0.04 3.22 3.13 2dgqA19 ARG 97 HD3 -0.08 0.14 0.00 -0.04 3.22 3.25 2dgqA19 ASP 98 H -0.04 0.07 -0.03 -0.55 8.40 7.86 2dgqA19 ASP 98 HA -0.04 0.13 0.40 -0.75 4.63 4.37 2dgqA19 ASP 98 HB2 -0.03 0.10 -0.04 -0.04 2.71 2.70 2dgqA19 ASP 98 HB3 -0.02 0.07 0.08 -0.04 2.70 2.79 2dgqA19 SER 99 H -0.09 0.05 -0.21 -0.55 8.46 7.67 2dgqA19 SER 99 HA -0.16 0.12 0.22 -0.75 4.49 3.91 2dgqA19 SER 99 HB2 -0.27 0.03 -0.05 -0.04 3.95 3.61 2dgqA19 SER 99 HB3 -0.57 0.06 -0.11 -0.04 3.93 3.26 2dgqA19 ALA 100 H -0.16 0.16 -0.77 -0.55 8.40 7.09 2dgqA19 ALA 100 HA -0.04 0.02 0.38 -0.75 4.34 3.95 2dgqA19 ALA 100 HB3 0.09 0.04 0.05 -0.04 1.41 1.55 2dgqA19 LEU 101 H -0.06 0.43 0.05 -0.55 8.37 8.24 2dgqA19 LEU 101 HA -0.04 0.01 0.36 -0.75 4.35 3.92 2dgqA19 LEU 101 HB2 -0.04 0.03 0.14 -0.04 1.64 1.73 2dgqA19 LEU 101 HB3 -0.03 -0.01 0.05 -0.04 1.64 1.61 2dgqA19 LEU 101 HG -0.04 0.26 0.14 -0.04 1.64 1.96 2dgqA19 LEU 101 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.76 2dgqA19 LEU 101 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 2dgqA19 LYS 102 H -0.09 0.54 -0.28 -0.55 8.42 8.03 2dgqA19 LYS 102 HA -0.02 0.06 0.33 -0.75 4.32 3.94 2dgqA19 LYS 102 HB2 -0.03 0.02 0.09 -0.04 1.87 1.92 2dgqA19 LYS 102 HB3 0.13 0.04 -0.04 -0.04 1.79 1.88 2dgqA19 LYS 102 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.37 2dgqA19 LYS 102 HG3 -0.03 0.07 -0.17 -0.04 1.46 1.30 2dgqA19 LYS 102 HD2 0.01 -0.08 -0.11 -0.04 1.69 1.46 2dgqA19 LYS 102 HD3 0.06 0.06 -0.06 -0.04 1.68 1.70 2dgqA19 LYS 102 HE2 0.05 0.05 -0.02 -0.04 2.99 3.03 2dgqA19 LYS 102 HE3 0.09 0.03 -0.04 -0.04 2.99 3.03 2dgqA19 ALA 103 H -0.34 0.44 0.00 -0.55 8.40 7.95 2dgqA19 ALA 103 HA -1.95 0.05 0.27 -0.75 4.34 1.96 2dgqA19 ALA 103 HB3 -0.59 0.04 0.05 -0.04 1.41 0.87 2dgqA19 GLN 104 H -0.14 0.68 -0.37 -0.55 8.47 8.10 2dgqA19 GLN 104 HA 0.00 -0.08 0.36 -0.75 4.36 3.89 2dgqA19 GLN 104 HB2 -0.01 -0.07 -0.02 -0.04 2.15 2.01 2dgqA19 GLN 104 HB3 -0.04 0.11 0.14 -0.04 2.02 2.19 2dgqA19 GLN 104 HG2 -0.05 0.05 -0.27 -0.04 2.40 2.09 2dgqA19 GLN 104 HG3 -0.03 -0.09 -0.18 -0.04 2.39 2.04 2dgqA19 GLN 104 HE21 -0.06 -0.04 0.00 -0.04 6.97 6.83 2dgqA19 GLN 104 HE22 -0.10 0.04 -0.05 -0.04 7.69 7.55 2dgqA19 SER 105 H -0.05 0.68 0.02 -0.55 8.46 8.57 2dgqA19 SER 105 HA 0.03 0.07 0.55 -0.75 4.49 4.39 2dgqA19 SER 105 HB2 -0.01 0.19 0.19 -0.04 3.95 4.28 2dgqA19 SER 105 HB3 0.02 -0.04 0.09 -0.04 3.93 3.95 2dgqA19 ALA 106 H -0.08 0.25 -0.61 -0.55 8.40 7.41 2dgqA19 ALA 106 HA 0.08 0.14 0.71 -0.75 4.34 4.52 2dgqA19 ALA 106 HB3 0.12 -0.03 -0.09 -0.04 1.41 1.38 2dgqA19 LEU 107 H -0.02 0.30 -0.14 -0.55 8.37 7.96 2dgqA19 LEU 107 HA 0.08 0.06 0.91 -0.75 4.35 4.66 2dgqA19 LEU 107 HB2 0.03 0.15 0.11 -0.04 1.64 1.89 2dgqA19 LEU 107 HB3 0.08 -0.16 -0.06 -0.04 1.64 1.46 2dgqA19 LEU 107 HG -0.12 0.04 -0.17 -0.04 1.64 1.35 2dgqA19 LEU 107 HD13 0.19 -0.05 -0.15 -0.04 0.93 0.88 2dgqA19 LEU 107 HD23 0.18 -0.02 -0.04 -0.04 0.89 0.97 2dgqA19 HIS 108 H 0.12 0.62 0.24 -0.55 8.41 8.85 2dgqA19 HIS 108 HA 0.02 -0.14 0.52 -0.75 4.63 4.28 2dgqA19 HIS 108 HB2 0.01 0.12 0.34 -0.04 3.26 3.69 2dgqA19 HIS 108 HB3 0.01 0.01 0.27 -0.04 3.20 3.46 2dgqA19 HIS 108 HD2 0.02 0.01 -0.02 -0.04 6.97 6.93 2dgqA19 HIS 108 HE1 0.04 -0.06 -0.07 -0.04 7.75 7.61 2dgqA19 GLU 109 H -0.14 0.71 0.56 -0.55 8.60 9.19 2dgqA19 GLU 109 HA -0.09 -0.04 0.37 -0.75 4.29 3.77 2dgqA19 GLU 109 HB2 -0.03 0.25 0.27 -0.04 2.09 2.54 2dgqA19 GLU 109 HB3 -0.06 -0.07 0.20 -0.04 1.99 2.03 2dgqA19 GLU 109 HG2 -0.33 -0.00 -0.05 -0.04 2.34 1.91 2dgqA19 GLU 109 HG3 -0.58 -0.03 -0.41 -0.04 2.34 1.28 2dgqA19 GLN 110 H 0.00 0.48 0.05 -0.55 8.47 8.46 2dgqA19 GLN 110 HA 0.02 0.16 0.87 -0.75 4.36 4.66 2dgqA19 GLN 110 HB2 0.06 -0.11 -0.41 -0.04 2.15 1.64 2dgqA19 GLN 110 HB3 0.07 -0.03 -0.04 -0.04 2.02 1.97 2dgqA19 GLN 110 HG2 0.06 -0.04 -0.12 -0.04 2.40 2.27 2dgqA19 GLN 110 HG3 0.04 -0.00 -0.17 -0.04 2.39 2.22 2dgqA19 GLN 110 HE21 0.05 -0.17 -0.08 -0.04 6.97 6.73 2dgqA19 GLN 110 HE22 0.09 -0.06 -0.05 -0.04 7.69 7.63 2dgqA19 LYS 111 H 0.03 0.20 0.32 -0.55 8.42 8.41 2dgqA19 LYS 111 HA 0.02 0.21 0.86 -0.75 4.32 4.65 2dgqA19 LYS 111 HB2 0.06 0.08 0.12 -0.04 1.87 2.09 2dgqA19 LYS 111 HB3 0.01 -0.09 0.04 -0.04 1.79 1.71 2dgqA19 LYS 111 HG2 0.01 0.05 0.08 -0.04 1.46 1.56 2dgqA19 LYS 111 HG3 0.03 0.01 -0.01 -0.04 1.46 1.45 2dgqA19 LYS 111 HD2 -0.02 -0.03 -0.31 -0.04 1.69 1.30 2dgqA19 LYS 111 HD3 -0.02 0.07 -0.14 -0.04 1.68 1.55 2dgqA19 LYS 111 HE2 -0.06 0.00 -0.09 -0.04 2.99 2.80 2dgqA19 LYS 111 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.86 2dgqA19 THR 112 H -0.01 0.19 0.07 -0.55 8.28 7.99 2dgqA19 THR 112 HA -0.02 0.10 0.91 -0.75 4.39 4.63 2dgqA19 THR 112 HB -0.01 -0.06 0.10 -0.04 4.32 4.30 2dgqA19 THR 112 HG23 -0.02 0.08 -0.22 -0.04 1.22 1.03 2dgqA19 LEU 113 H -0.03 0.13 0.02 -0.55 8.37 7.95 2dgqA19 LEU 113 HA -0.03 0.03 0.34 -0.75 4.35 3.94 2dgqA19 LEU 113 HB2 -0.04 0.07 0.03 -0.04 1.64 1.67 2dgqA19 LEU 113 HB3 -0.04 0.05 -0.04 -0.04 1.64 1.57 2dgqA19 LEU 113 HG -0.04 -0.07 0.00 -0.04 1.64 1.49 2dgqA19 LEU 113 HD13 -0.04 0.03 0.03 -0.04 0.93 0.91 2dgqA19 LEU 113 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 2dgqA19 PRO 114 HA -0.02 0.06 0.47 -0.51 4.44 4.44 2dgqA19 PRO 114 HB2 -0.02 0.02 0.04 -0.04 2.28 2.28 2dgqA19 PRO 114 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 2dgqA19 PRO 114 HG2 -0.03 0.01 0.12 -0.04 2.03 2.08 2dgqA19 PRO 114 HG3 -0.03 0.04 0.08 -0.04 2.03 2.08 2dgqA19 PRO 114 HD2 -0.04 0.05 0.17 -0.04 3.68 3.82 2dgqA19 PRO 114 HD3 -0.03 0.15 0.18 -0.04 3.65 3.91 2dgqA19 GLY 115 H -0.02 0.19 0.19 -0.55 8.43 8.25 2dgqA19 GLY 115 HA2 -0.02 -0.01 0.29 -0.51 4.01 3.76 2dgqA19 GLY 115 HA3 -0.03 0.17 0.77 -0.51 4.01 4.42 2dgqA19 MET 116 H -0.02 0.33 -0.11 -0.55 8.47 8.13 2dgqA19 MET 116 HA -0.02 0.10 0.93 -0.75 4.52 4.77 2dgqA19 MET 116 HB2 -0.03 0.05 -0.01 -0.04 2.15 2.12 2dgqA19 MET 116 HB3 -0.03 0.26 0.08 -0.04 2.03 2.30 2dgqA19 MET 116 HG2 -0.04 -0.04 -0.43 -0.04 2.63 2.08 2dgqA19 MET 116 HG3 -0.04 0.06 -0.12 -0.04 2.56 2.43 2dgqA19 MET 116 HE3 -0.03 0.02 -0.27 -0.04 2.10 1.78 2dgqA19 ASN 117 H -0.02 0.17 0.02 -0.55 8.53 8.15 2dgqA19 ASN 117 HA -0.01 0.02 0.30 -0.75 4.76 4.31 2dgqA19 ASN 117 HB2 -0.01 -0.03 0.10 -0.04 2.88 2.89 2dgqA19 ASN 117 HB3 -0.01 0.02 0.00 -0.04 2.79 2.76 2dgqA19 ASN 117 HD21 -0.01 0.01 0.06 -0.04 7.03 7.05 2dgqA19 ASN 117 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.69 2dgqA19 ARG 118 H -0.02 -0.06 -0.46 -0.55 8.46 7.36 2dgqA19 ARG 118 HA -0.02 0.16 0.82 -0.75 4.34 4.55 2dgqA19 ARG 118 HB2 -0.02 0.08 0.04 -0.04 1.90 1.96 2dgqA19 ARG 118 HB3 -0.01 -0.07 0.01 -0.04 1.80 1.68 2dgqA19 ARG 118 HG2 -0.02 0.01 -0.01 -0.04 1.67 1.61 2dgqA19 ARG 118 HG3 -0.02 0.03 -0.02 -0.04 1.67 1.62 2dgqA19 ARG 118 HD2 -0.01 -0.16 0.00 -0.04 3.22 3.01 2dgqA19 ARG 118 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 2dgqA19 PRO 119 HA -0.02 0.08 0.57 -0.51 4.44 4.56 2dgqA19 PRO 119 HB2 -0.05 -0.03 0.16 -0.04 2.28 2.32 2dgqA19 PRO 119 HB3 -0.02 0.06 -0.03 -0.04 2.02 1.98 2dgqA19 PRO 119 HG2 -0.06 -0.01 -0.01 -0.04 2.03 1.90 2dgqA19 PRO 119 HG3 -0.04 0.07 0.04 -0.04 2.03 2.06 2dgqA19 PRO 119 HD2 -0.03 0.02 0.19 -0.04 3.68 3.82 2dgqA19 PRO 119 HD3 -0.02 0.18 0.19 -0.04 3.65 3.96 2dgqA19 ILE 120 H -0.03 0.58 0.36 -0.55 8.25 8.62 2dgqA19 ILE 120 HA -0.03 0.14 0.73 -0.75 4.18 4.27 2dgqA19 ILE 120 HB -0.01 0.00 0.04 -0.04 1.89 1.88 2dgqA19 ILE 120 HG12 0.04 -0.03 -0.50 -0.04 1.49 0.96 2dgqA19 ILE 120 HG13 0.01 -0.10 -0.02 -0.04 1.21 1.06 2dgqA19 ILE 120 HG23 0.01 0.08 0.10 -0.04 0.93 1.09 2dgqA19 ILE 120 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.77 2dgqA19 GLN 121 H -0.02 0.09 0.14 -0.55 8.47 8.15 2dgqA19 GLN 121 HA -0.14 0.16 1.00 -0.75 4.36 4.63 2dgqA19 GLN 121 HB2 0.01 -0.06 0.06 -0.04 2.15 2.12 2dgqA19 GLN 121 HB3 0.09 0.04 -0.04 -0.04 2.02 2.06 2dgqA19 GLN 121 HG2 -0.24 0.05 -0.08 -0.04 2.40 2.09 2dgqA19 GLN 121 HG3 -0.08 0.08 -0.30 -0.04 2.39 2.04 2dgqA19 GLN 121 HE21 0.02 0.01 -0.05 -0.04 6.97 6.91 2dgqA19 GLN 121 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.64 2dgqA19 VAL 122 H 0.52 0.25 0.18 -0.55 8.24 8.65 2dgqA19 VAL 122 HA 0.11 0.36 1.04 -0.75 4.13 4.89 2dgqA19 VAL 122 HB 0.13 0.06 0.08 -0.04 2.12 2.35 2dgqA19 VAL 122 HG13 0.05 -0.01 -0.17 -0.04 0.97 0.80 2dgqA19 VAL 122 HG23 0.13 -0.04 -0.36 -0.04 0.95 0.64 2dgqA19 LYS 123 H 0.14 0.51 0.33 -0.55 8.42 8.84 2dgqA19 LYS 123 HA -0.04 0.21 0.78 -0.75 4.32 4.51 2dgqA19 LYS 123 HB2 0.02 0.06 -0.02 -0.04 1.87 1.89 2dgqA19 LYS 123 HB3 0.01 0.06 -0.13 -0.04 1.79 1.69 2dgqA19 LYS 123 HG2 0.25 0.06 0.05 -0.04 1.46 1.78 2dgqA19 LYS 123 HG3 0.15 -0.05 -0.14 -0.04 1.46 1.37 2dgqA19 LYS 123 HD2 0.08 0.02 -0.09 -0.04 1.69 1.66 2dgqA19 LYS 123 HD3 0.15 0.02 -0.14 -0.04 1.68 1.67 2dgqA19 LYS 123 HE2 0.17 0.02 -0.08 -0.04 2.99 3.06 2dgqA19 LYS 123 HE3 0.40 0.01 -0.11 -0.04 2.99 3.25 2dgqA19 PRO 124 HA 0.03 0.11 0.42 -0.51 4.44 4.49 2dgqA19 PRO 124 HB2 -0.01 0.07 0.15 -0.04 2.28 2.45 2dgqA19 PRO 124 HB3 -0.01 -0.03 0.06 -0.04 2.02 2.00 2dgqA19 PRO 124 HG2 -0.02 0.04 0.11 -0.04 2.03 2.12 2dgqA19 PRO 124 HG3 -0.03 0.04 0.08 -0.04 2.03 2.08 2dgqA19 PRO 124 HD2 -0.04 0.12 0.18 -0.04 3.68 3.90 2dgqA19 PRO 124 HD3 -0.04 0.14 0.14 -0.04 3.65 3.85 2dgqA19 ALA 125 H 0.12 0.30 0.58 -0.55 8.40 8.86 2dgqA19 ALA 125 HA 0.04 -0.02 0.33 -0.75 4.34 3.94 2dgqA19 ALA 125 HB3 0.16 -0.03 0.09 -0.04 1.41 1.58 2dgqA19 ALA 126 H -0.02 0.18 0.13 -0.55 8.40 8.14 2dgqA19 ALA 126 HA -0.05 -0.02 0.52 -0.75 4.34 4.05 2dgqA19 ALA 126 HB3 -0.03 0.04 -0.03 -0.04 1.41 1.36 2dgqA19 SER 127 H -0.05 0.10 0.15 -0.55 8.46 8.11 2dgqA19 SER 127 HA -0.04 0.20 0.72 -0.75 4.49 4.61 2dgqA19 SER 127 HB2 -0.05 -0.01 0.07 -0.04 3.95 3.93 2dgqA19 SER 127 HB3 -0.04 -0.05 0.14 -0.04 3.93 3.94 2dgqA19 GLU 128 H -0.03 -0.01 0.14 -0.55 8.60 8.15 2dgqA19 GLU 128 HA -0.02 0.21 0.70 -0.75 4.29 4.43 2dgqA19 GLU 128 HB2 -0.02 0.06 0.01 -0.04 2.09 2.10 2dgqA19 GLU 128 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.94 2dgqA19 GLU 128 HG2 -0.02 0.17 -0.05 -0.04 2.34 2.40 2dgqA19 GLU 128 HG3 -0.02 0.06 -0.00 -0.04 2.34 2.34 2dgqA19 GLY 129 H -0.03 -0.15 -0.03 -0.55 8.43 7.68 2dgqA19 GLY 129 HA2 -0.02 0.04 0.26 -0.51 4.01 3.78 2dgqA19 GLY 129 HA3 -0.02 0.08 0.30 -0.51 4.01 3.87 2dgqA19 ARG 130 H -0.01 0.15 0.11 -0.55 8.46 8.15 2dgqA19 ARG 130 HA -0.01 0.13 0.74 -0.75 4.34 4.44 2dgqA19 ARG 130 HB2 -0.01 -0.03 0.10 -0.04 1.90 1.92 2dgqA19 ARG 130 HB3 -0.01 0.01 0.23 -0.04 1.80 1.99 2dgqA19 ARG 130 HG2 -0.01 0.02 0.00 -0.04 1.67 1.64 2dgqA19 ARG 130 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 2dgqA19 ARG 130 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.09 2dgqA19 ARG 130 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 2dgqA19 GLY 131 H -0.01 0.32 -0.01 -0.55 8.43 8.17 2dgqA19 GLY 131 HA2 -0.01 0.11 0.94 -0.51 4.01 4.55 2dgqA19 GLY 131 HA3 -0.01 0.08 0.21 -0.51 4.01 3.77 2dgqA19 GLU 132 H -0.01 0.10 0.10 -0.55 8.60 8.25 2dgqA19 GLU 132 HA -0.01 0.03 0.37 -0.75 4.29 3.93 2dgqA19 GLU 132 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 2dgqA19 GLU 132 HB3 -0.01 0.02 0.09 -0.04 1.99 2.05 2dgqA19 GLU 132 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 2dgqA19 GLU 132 HG3 -0.01 0.04 -0.35 -0.04 2.34 1.99 2dgqA19 SER 133 H -0.01 0.08 0.15 -0.55 8.46 8.14 2dgqA19 SER 133 HA -0.01 0.15 0.53 -0.75 4.49 4.41 2dgqA19 SER 133 HB2 -0.01 -0.04 0.18 -0.04 3.95 4.05 2dgqA19 SER 133 HB3 -0.01 0.01 0.01 -0.04 3.93 3.90 2dgqA19 GLY 134 H -0.00 0.08 -0.06 -0.55 8.43 7.89 2dgqA19 GLY 134 HA2 -0.00 0.06 0.29 -0.51 4.01 3.85 2dgqA19 GLY 134 HA3 -0.00 0.08 0.40 -0.51 4.01 3.97 2dgqA19 PRO 135 HA -0.00 0.06 0.45 -0.51 4.44 4.44 2dgqA19 PRO 135 HB2 -0.00 0.07 -0.12 -0.04 2.28 2.18 2dgqA19 PRO 135 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 2dgqA19 PRO 135 HG2 -0.00 0.00 0.04 -0.04 2.03 2.02 2dgqA19 PRO 135 HG3 -0.00 0.07 0.03 -0.04 2.03 2.08 2dgqA19 PRO 135 HD2 -0.00 -0.00 0.09 -0.04 3.68 3.73 2dgqA19 PRO 135 HD3 -0.00 0.18 0.07 -0.04 3.65 3.85 2dgqA19 SER 136 H -0.00 0.12 0.15 -0.55 8.46 8.18 2dgqA19 SER 136 HA -0.00 0.07 0.41 -0.75 4.49 4.21 2dgqA19 SER 136 HB2 -0.00 0.03 0.16 -0.04 3.95 4.09 2dgqA19 SER 136 HB3 -0.00 -0.02 0.23 -0.04 3.93 4.09 2dgqA19 SER 137 H -0.00 0.36 0.42 -0.55 8.46 8.69 2dgqA19 SER 137 HA -0.00 0.10 0.67 -0.75 4.49 4.50 2dgqA19 SER 137 HB2 -0.00 0.08 -0.10 -0.04 3.95 3.89 2dgqA19 SER 137 HB3 -0.00 -0.04 -0.01 -0.04 3.93 3.84 2dgqA19 GLY 138 H -0.00 0.16 0.05 -0.55 8.43 8.09 2dgqA19 GLY 138 HA2 -0.00 0.05 0.17 -0.51 4.01 3.72 2dgqA19 GLY 138 HA3 -0.00 0.27 0.78 -0.51 4.01 4.54