============================================================================= 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 0.418 20.596 -4.222 -99.200 -91.000 PHE 19 1.000 1.742 -0.040 6.898 -99.200 -91.000 PHE 36 1.000 -3.908 -1.454 -2.895 -99.200 -91.000 PHE 39 1.000 -10.959 1.779 -3.963 -99.200 -91.000 TYR 43 0.840 4.277 8.436 -8.061 -99.200 -91.000 HIS 56 0.900 4.445 -10.069 2.371 -99.200 -91.000 PHE 61 1.000 5.718 2.092 3.693 -99.200 -91.000 TYR 64 0.840 -4.637 5.001 -4.634 -99.200 -91.000 HIS 78 0.900 -8.490 1.766 8.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgqA15 GLY 31 HA2 0.01 -0.08 0.20 -0.51 4.01 3.63 2dgqA15 GLY 31 HA3 0.01 -0.01 0.13 -0.51 4.01 3.63 2dgqA15 SER 32 H 0.01 0.20 0.16 -0.55 8.46 8.29 2dgqA15 SER 32 HA 0.01 0.13 0.52 -0.75 4.49 4.40 2dgqA15 SER 32 HB2 0.01 0.13 -0.30 -0.04 3.95 3.74 2dgqA15 SER 32 HB3 0.01 -0.05 -0.10 -0.04 3.93 3.75 2dgqA15 SER 33 H 0.01 0.27 0.17 -0.55 8.46 8.36 2dgqA15 SER 33 HA 0.01 0.03 0.44 -0.75 4.49 4.21 2dgqA15 SER 33 HB2 0.01 0.17 -0.20 -0.04 3.95 3.90 2dgqA15 SER 33 HB3 0.01 -0.01 -0.11 -0.04 3.93 3.78 2dgqA15 GLY 34 H 0.01 0.15 -0.01 -0.55 8.43 8.03 2dgqA15 GLY 34 HA2 0.00 0.22 0.83 -0.51 4.01 4.55 2dgqA15 GLY 34 HA3 0.00 -0.05 0.37 -0.51 4.01 3.82 2dgqA15 SER 35 H 0.00 0.09 0.13 -0.55 8.46 8.13 2dgqA15 SER 35 HA -0.00 0.01 0.43 -0.75 4.49 4.18 2dgqA15 SER 35 HB2 -0.00 0.07 0.08 -0.04 3.95 4.06 2dgqA15 SER 35 HB3 0.00 -0.03 0.17 -0.04 3.93 4.03 2dgqA15 SER 36 H -0.00 0.07 0.27 -0.55 8.46 8.25 2dgqA15 SER 36 HA -0.00 0.17 0.83 -0.75 4.49 4.72 2dgqA15 SER 36 HB2 -0.00 0.09 0.08 -0.04 3.95 4.07 2dgqA15 SER 36 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.90 2dgqA15 GLY 37 H -0.02 0.22 0.09 -0.55 8.43 8.17 2dgqA15 GLY 37 HA2 -0.02 0.08 0.44 -0.51 4.01 4.01 2dgqA15 GLY 37 HA3 -0.01 0.01 0.35 -0.51 4.01 3.85 2dgqA15 VAL 38 H -0.02 0.08 0.13 -0.55 8.24 7.88 2dgqA15 VAL 38 HA -0.06 0.07 0.48 -0.75 4.13 3.87 2dgqA15 VAL 38 HB -0.02 -0.05 0.15 -0.04 2.12 2.16 2dgqA15 VAL 38 HG13 -0.01 -0.02 0.08 -0.04 0.97 0.98 2dgqA15 VAL 38 HG23 -0.02 0.05 0.00 -0.04 0.95 0.94 2dgqA15 PRO 39 HA -0.10 0.07 0.45 -0.51 4.44 4.35 2dgqA15 PRO 39 HB2 -0.93 -0.03 0.02 -0.04 2.28 1.30 2dgqA15 PRO 39 HB3 -0.36 0.08 0.18 -0.04 2.02 1.88 2dgqA15 PRO 39 HG2 -0.45 -0.02 0.04 -0.04 2.03 1.55 2dgqA15 PRO 39 HG3 -0.43 0.10 0.12 -0.04 2.03 1.79 2dgqA15 PRO 39 HD2 -0.12 0.02 0.25 -0.04 3.68 3.79 2dgqA15 PRO 39 HD3 -0.14 0.20 0.27 -0.04 3.65 3.94 2dgqA15 MET 40 H 0.06 0.19 0.15 -0.55 8.47 8.33 2dgqA15 MET 40 HA 0.21 0.11 0.75 -0.75 4.52 4.84 2dgqA15 MET 40 HB2 0.07 -0.04 0.05 -0.04 2.15 2.18 2dgqA15 MET 40 HB3 0.08 0.01 -0.03 -0.04 2.03 2.06 2dgqA15 MET 40 HG2 0.06 0.04 0.05 -0.04 2.63 2.75 2dgqA15 MET 40 HG3 0.04 0.11 -0.39 -0.04 2.56 2.28 2dgqA15 MET 40 HE3 0.02 0.01 -0.03 -0.04 2.10 2.05 2dgqA15 LYS 41 H 0.19 0.17 0.13 -0.55 8.42 8.36 2dgqA15 LYS 41 HA 0.03 0.31 1.08 -0.75 4.32 4.98 2dgqA15 LYS 41 HB2 -0.32 0.02 0.09 -0.04 1.87 1.62 2dgqA15 LYS 41 HB3 -1.01 -0.04 -0.08 -0.04 1.79 0.61 2dgqA15 LYS 41 HG2 -0.08 -0.07 0.02 -0.04 1.46 1.29 2dgqA15 LYS 41 HG3 -0.16 0.14 -0.24 -0.04 1.46 1.16 2dgqA15 LYS 41 HD2 -0.42 0.02 -0.12 -0.04 1.69 1.13 2dgqA15 LYS 41 HD3 -0.88 -0.03 -0.11 -0.04 1.68 0.62 2dgqA15 LYS 41 HE2 -0.10 -0.01 -0.08 -0.04 2.99 2.76 2dgqA15 LYS 41 HE3 -0.05 -0.02 -0.07 -0.04 2.99 2.81 2dgqA15 ASP 42 H -0.08 0.28 0.27 -0.55 8.40 8.32 2dgqA15 ASP 42 HA -0.06 0.17 0.67 -0.75 4.63 4.66 2dgqA15 ASP 42 HB2 -0.35 -0.11 0.15 -0.04 2.71 2.36 2dgqA15 ASP 42 HB3 -0.11 0.10 0.18 -0.04 2.70 2.83 2dgqA15 HIS 43 H -0.19 0.16 0.20 -0.55 8.41 8.03 2dgqA15 HIS 43 HA -0.03 0.15 0.42 -0.75 4.63 4.42 2dgqA15 HIS 43 HB2 -0.02 0.06 0.05 -0.04 3.26 3.31 2dgqA15 HIS 43 HB3 -0.01 0.04 0.15 -0.04 3.20 3.34 2dgqA15 HIS 43 HD2 -0.00 0.05 0.12 -0.04 6.97 7.09 2dgqA15 HIS 43 HE1 -0.01 0.04 0.02 -0.04 7.75 7.75 2dgqA15 ASP 44 H -0.69 -0.02 -0.13 -0.55 8.40 7.01 2dgqA15 ASP 44 HA -0.01 0.23 0.63 -0.75 4.63 4.73 2dgqA15 ASP 44 HB2 -0.04 0.06 0.12 -0.04 2.71 2.81 2dgqA15 ASP 44 HB3 -0.00 -0.01 0.06 -0.04 2.70 2.71 2dgqA15 ALA 45 H -0.15 0.14 -0.79 -0.55 8.40 7.05 2dgqA15 ALA 45 HA -0.09 -0.20 0.26 -0.75 4.34 3.56 2dgqA15 ALA 45 HB3 -0.14 0.00 0.04 -0.04 1.41 1.28 2dgqA15 ILE 46 H -0.05 0.08 0.14 -0.55 8.25 7.87 2dgqA15 ILE 46 HA -0.05 0.26 0.87 -0.75 4.18 4.51 2dgqA15 ILE 46 HB -0.02 -0.10 -0.01 -0.04 1.89 1.72 2dgqA15 ILE 46 HG12 -0.04 0.22 -0.14 -0.04 1.49 1.49 2dgqA15 ILE 46 HG13 -0.05 -0.18 -0.23 -0.04 1.21 0.72 2dgqA15 ILE 46 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.81 2dgqA15 ILE 46 HD13 -0.04 -0.02 -0.03 -0.04 0.88 0.75 2dgqA15 LYS 47 H -0.04 0.28 0.07 -0.55 8.42 8.17 2dgqA15 LYS 47 HA -0.03 0.07 0.96 -0.75 4.32 4.57 2dgqA15 LYS 47 HB2 -0.11 -0.03 -0.03 -0.04 1.87 1.67 2dgqA15 LYS 47 HB3 -0.09 0.10 0.17 -0.04 1.79 1.93 2dgqA15 LYS 47 HG2 -0.11 -0.03 -0.15 -0.04 1.46 1.12 2dgqA15 LYS 47 HG3 -0.02 0.11 -0.21 -0.04 1.46 1.30 2dgqA15 LYS 47 HD2 -0.15 -0.03 -0.14 -0.04 1.69 1.32 2dgqA15 LYS 47 HD3 -0.25 0.01 -0.07 -0.04 1.68 1.34 2dgqA15 LYS 47 HE2 -1.03 0.01 -0.07 -0.04 2.99 1.86 2dgqA15 LYS 47 HE3 -0.86 -0.03 -0.09 -0.04 2.99 1.96 2dgqA15 LEU 48 H 0.03 0.27 0.35 -0.55 8.37 8.47 2dgqA15 LEU 48 HA 0.10 0.05 0.64 -0.75 4.35 4.39 2dgqA15 LEU 48 HB2 0.01 0.07 0.11 -0.04 1.64 1.78 2dgqA15 LEU 48 HB3 0.03 -0.01 -0.06 -0.04 1.64 1.56 2dgqA15 LEU 48 HG 0.06 -0.07 -0.13 -0.04 1.64 1.46 2dgqA15 LEU 48 HD13 0.09 -0.03 -0.08 -0.04 0.93 0.87 2dgqA15 LEU 48 HD23 0.02 0.02 -0.36 -0.04 0.89 0.53 2dgqA15 PHE 49 H 0.22 0.67 0.48 -0.55 8.34 9.16 2dgqA15 PHE 49 HA 0.10 0.15 1.17 -0.75 4.62 5.28 2dgqA15 PHE 49 HB2 0.38 0.02 0.04 -0.04 3.15 3.55 2dgqA15 PHE 49 HB3 0.14 0.02 0.19 -0.04 3.06 3.37 2dgqA15 PHE 49 HD2 -0.43 -0.05 -0.10 -0.04 7.28 6.66 2dgqA15 PHE 49 HE2 -0.16 -0.04 -0.12 -0.04 7.38 7.03 2dgqA15 PHE 49 HZ -0.06 0.01 -0.08 -0.04 7.32 7.15 2dgqA15 VAL 50 H -0.61 0.56 0.41 -0.55 8.24 8.05 2dgqA15 VAL 50 HA -0.29 0.46 1.22 -0.75 4.13 4.76 2dgqA15 VAL 50 HB -0.17 -0.11 0.13 -0.04 2.12 1.93 2dgqA15 VAL 50 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.92 2dgqA15 VAL 50 HG23 0.03 0.04 -0.11 -0.04 0.95 0.87 2dgqA15 GLY 51 H -0.22 0.53 0.31 -0.55 8.43 8.50 2dgqA15 GLY 51 HA2 -0.23 0.23 1.09 -0.51 4.01 4.59 2dgqA15 GLY 51 HA3 -0.03 0.02 0.41 -0.51 4.01 3.91 2dgqA15 GLN 52 H -0.09 0.03 -0.04 -0.55 8.47 7.82 2dgqA15 GLN 52 HA -0.02 0.29 0.85 -0.75 4.36 4.72 2dgqA15 GLN 52 HB2 -0.02 -0.28 0.25 -0.04 2.15 2.07 2dgqA15 GLN 52 HB3 -0.02 0.21 0.29 -0.04 2.02 2.45 2dgqA15 GLN 52 HG2 -0.01 -0.09 -0.25 -0.04 2.40 2.01 2dgqA15 GLN 52 HG3 -0.03 0.03 0.06 -0.04 2.39 2.41 2dgqA15 GLN 52 HE21 -0.01 -0.14 -0.02 -0.04 6.97 6.75 2dgqA15 GLN 52 HE22 -0.02 0.76 -0.03 -0.04 7.69 8.36 2dgqA15 ILE 53 H -0.03 0.34 -0.22 -0.55 8.25 7.80 2dgqA15 ILE 53 HA -0.03 0.19 0.79 -0.75 4.18 4.38 2dgqA15 ILE 53 HB 0.09 -0.10 -0.21 -0.04 1.89 1.64 2dgqA15 ILE 53 HG12 0.03 0.05 -0.19 -0.04 1.49 1.33 2dgqA15 ILE 53 HG13 -0.02 -0.18 -0.31 -0.04 1.21 0.66 2dgqA15 ILE 53 HG23 0.04 0.01 -0.19 -0.04 0.93 0.75 2dgqA15 ILE 53 HD13 0.02 -0.05 -0.26 -0.04 0.88 0.55 2dgqA15 PRO 54 HA -0.09 0.13 0.32 -0.51 4.44 4.29 2dgqA15 PRO 54 HB2 -0.07 -0.01 0.05 -0.04 2.28 2.20 2dgqA15 PRO 54 HB3 -0.05 0.09 -0.02 -0.04 2.02 2.00 2dgqA15 PRO 54 HG2 -0.06 -0.08 -0.15 -0.04 2.03 1.70 2dgqA15 PRO 54 HG3 -0.05 0.15 -0.10 -0.04 2.03 1.99 2dgqA15 PRO 54 HD2 -0.05 -0.02 0.13 -0.04 3.68 3.70 2dgqA15 PRO 54 HD3 -0.04 0.32 0.09 -0.04 3.65 3.98 2dgqA15 ARG 55 H -0.10 0.20 0.11 -0.55 8.46 8.12 2dgqA15 ARG 55 HA -0.28 0.14 0.92 -0.75 4.34 4.37 2dgqA15 ARG 55 HB2 -0.11 0.08 0.02 -0.04 1.90 1.85 2dgqA15 ARG 55 HB3 -0.07 0.00 0.16 -0.04 1.80 1.85 2dgqA15 ARG 55 HG2 -0.05 -0.01 -0.11 -0.04 1.67 1.46 2dgqA15 ARG 55 HG3 -0.09 -0.03 0.05 -0.04 1.67 1.55 2dgqA15 ARG 55 HD2 -0.02 0.11 0.01 -0.04 3.22 3.27 2dgqA15 ARG 55 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.16 2dgqA15 GLY 56 H -0.11 0.23 0.12 -0.55 8.43 8.12 2dgqA15 GLY 56 HA2 -0.03 0.00 0.32 -0.51 4.01 3.80 2dgqA15 GLY 56 HA3 -0.04 0.22 0.78 -0.51 4.01 4.46 2dgqA15 LEU 57 H -0.07 0.12 -0.08 -0.55 8.37 7.79 2dgqA15 LEU 57 HA -0.01 0.21 0.85 -0.75 4.35 4.64 2dgqA15 LEU 57 HB2 -0.03 0.04 -0.08 -0.04 1.64 1.53 2dgqA15 LEU 57 HB3 -0.01 -0.07 0.07 -0.04 1.64 1.59 2dgqA15 LEU 57 HG -0.04 -0.01 -0.23 -0.04 1.64 1.32 2dgqA15 LEU 57 HD13 -0.04 0.02 -0.06 -0.04 0.93 0.81 2dgqA15 LEU 57 HD23 -0.02 0.04 -0.10 -0.04 0.89 0.77 2dgqA15 ASP 58 H 0.02 0.16 0.17 -0.55 8.40 8.20 2dgqA15 ASP 58 HA 0.09 0.27 0.74 -0.75 4.63 4.97 2dgqA15 ASP 58 HB2 0.03 -0.07 0.04 -0.04 2.71 2.66 2dgqA15 ASP 58 HB3 0.04 -0.04 0.18 -0.04 2.70 2.84 2dgqA15 GLU 59 H 0.05 0.26 0.15 -0.55 8.60 8.51 2dgqA15 GLU 59 HA 0.08 0.09 0.35 -0.75 4.29 4.06 2dgqA15 GLU 59 HB2 0.04 0.06 0.05 -0.04 2.09 2.20 2dgqA15 GLU 59 HB3 0.07 0.06 0.02 -0.04 1.99 2.09 2dgqA15 GLU 59 HG2 0.03 -0.01 0.08 -0.04 2.34 2.41 2dgqA15 GLU 59 HG3 0.04 0.18 -0.21 -0.04 2.34 2.31 2dgqA15 GLN 60 H 0.03 0.06 -0.40 -0.55 8.47 7.61 2dgqA15 GLN 60 HA 0.02 0.14 0.43 -0.75 4.36 4.20 2dgqA15 GLN 60 HB2 0.02 -0.02 0.06 -0.04 2.15 2.17 2dgqA15 GLN 60 HB3 0.01 0.03 -0.05 -0.04 2.02 1.97 2dgqA15 GLN 60 HG2 0.00 0.04 0.05 -0.04 2.40 2.45 2dgqA15 GLN 60 HG3 0.01 0.02 0.05 -0.04 2.39 2.43 2dgqA15 GLN 60 HE21 0.00 0.01 0.00 -0.04 6.97 6.95 2dgqA15 GLN 60 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 2dgqA15 ASP 61 H 0.01 0.37 -0.32 -0.55 8.40 7.91 2dgqA15 ASP 61 HA -0.02 0.21 0.74 -0.75 4.63 4.81 2dgqA15 ASP 61 HB2 -0.01 -0.05 0.16 -0.04 2.71 2.77 2dgqA15 ASP 61 HB3 -0.03 0.06 0.06 -0.04 2.70 2.75 2dgqA15 LEU 62 H -0.00 0.13 -0.17 -0.55 8.37 7.77 2dgqA15 LEU 62 HA -0.25 0.17 0.69 -0.75 4.35 4.21 2dgqA15 LEU 62 HB2 0.11 -0.01 0.02 -0.04 1.64 1.73 2dgqA15 LEU 62 HB3 -0.19 -0.01 -0.02 -0.04 1.64 1.38 2dgqA15 LEU 62 HG 0.00 0.04 -0.18 -0.04 1.64 1.46 2dgqA15 LEU 62 HD13 0.12 -0.02 -0.21 -0.04 0.93 0.78 2dgqA15 LEU 62 HD23 -0.09 0.01 -0.11 -0.04 0.89 0.66 2dgqA15 LYS 63 H 0.03 0.41 -0.06 -0.55 8.42 8.25 2dgqA15 LYS 63 HA 0.21 -0.02 0.33 -0.75 4.32 4.09 2dgqA15 LYS 63 HB2 0.06 0.20 0.16 -0.04 1.87 2.25 2dgqA15 LYS 63 HB3 0.04 0.08 -0.02 -0.04 1.79 1.85 2dgqA15 LYS 63 HG2 0.07 -0.00 -0.07 -0.04 1.46 1.42 2dgqA15 LYS 63 HG3 0.09 -0.06 -0.01 -0.04 1.46 1.44 2dgqA15 LYS 63 HD2 0.03 0.03 -0.04 -0.04 1.69 1.67 2dgqA15 LYS 63 HD3 0.03 0.00 -0.05 -0.04 1.68 1.62 2dgqA15 LYS 63 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 2dgqA15 LYS 63 HE3 0.04 -0.04 -0.07 -0.04 2.99 2.88 2dgqA15 PRO 64 HA -0.01 0.07 0.26 -0.51 4.44 4.25 2dgqA15 PRO 64 HB2 -0.06 0.04 -0.06 -0.04 2.28 2.17 2dgqA15 PRO 64 HB3 -0.03 0.04 0.00 -0.04 2.02 1.99 2dgqA15 PRO 64 HG2 -0.04 0.10 0.01 -0.04 2.03 2.06 2dgqA15 PRO 64 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 2dgqA15 PRO 64 HD2 -0.05 -0.10 -1.10 -0.04 3.68 2.39 2dgqA15 PRO 64 HD3 -0.00 0.20 -0.10 -0.04 3.65 3.70 2dgqA15 LEU 65 H -0.15 0.22 -0.38 -0.55 8.37 7.51 2dgqA15 LEU 65 HA -0.07 0.10 0.44 -0.75 4.35 4.06 2dgqA15 LEU 65 HB2 -0.39 0.08 0.12 -0.04 1.64 1.41 2dgqA15 LEU 65 HB3 -0.10 0.00 -0.05 -0.04 1.64 1.45 2dgqA15 LEU 65 HG -0.11 0.00 -0.00 -0.04 1.64 1.49 2dgqA15 LEU 65 HD13 -0.13 -0.00 -0.01 -0.04 0.93 0.74 2dgqA15 LEU 65 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 2dgqA15 PHE 66 H -0.24 0.52 -0.05 -0.55 8.34 8.02 2dgqA15 PHE 66 HA 0.42 0.02 0.40 -0.75 4.62 4.71 2dgqA15 PHE 66 HB2 0.04 0.06 0.07 -0.04 3.15 3.27 2dgqA15 PHE 66 HB3 0.01 -0.07 0.01 -0.04 3.06 2.97 2dgqA15 PHE 66 HD2 0.11 -0.02 -0.17 -0.04 7.28 7.16 2dgqA15 PHE 66 HE2 0.03 -0.03 -0.13 -0.04 7.38 7.21 2dgqA15 PHE 66 HZ 0.00 -0.04 -0.11 -0.04 7.32 7.13 2dgqA15 GLU 67 H 0.15 0.51 -0.51 -0.55 8.60 8.20 2dgqA15 GLU 67 HA 0.18 0.19 0.54 -0.75 4.29 4.45 2dgqA15 GLU 67 HB2 0.05 0.13 0.03 -0.04 2.09 2.26 2dgqA15 GLU 67 HB3 0.05 -0.05 0.03 -0.04 1.99 1.98 2dgqA15 GLU 67 HG2 0.09 -0.09 0.01 -0.04 2.34 2.31 2dgqA15 GLU 67 HG3 0.09 0.03 -0.08 -0.04 2.34 2.34 2dgqA15 GLU 68 H 0.07 0.41 -0.59 -0.55 8.60 7.94 2dgqA15 GLU 68 HA -0.09 0.09 0.55 -0.75 4.29 4.08 2dgqA15 GLU 68 HB2 -0.17 0.04 0.15 -0.04 2.09 2.08 2dgqA15 GLU 68 HB3 -0.59 0.06 0.07 -0.04 1.99 1.48 2dgqA15 GLU 68 HG2 -0.30 -0.04 0.01 -0.04 2.34 1.96 2dgqA15 GLU 68 HG3 -0.32 -0.02 0.08 -0.04 2.34 2.04 2dgqA15 PHE 69 H 0.23 0.20 -0.27 -0.55 8.34 7.94 2dgqA15 PHE 69 HA 0.04 0.17 0.81 -0.75 4.62 4.88 2dgqA15 PHE 69 HB2 0.11 0.08 0.12 -0.04 3.15 3.43 2dgqA15 PHE 69 HB3 -0.05 -0.10 0.07 -0.04 3.06 2.93 2dgqA15 PHE 69 HD2 0.14 0.01 -0.01 -0.04 7.28 7.37 2dgqA15 PHE 69 HE2 0.08 0.00 -0.15 -0.04 7.38 7.27 2dgqA15 PHE 69 HZ 0.06 0.06 -0.18 -0.04 7.32 7.21 2dgqA15 GLY 70 H 0.37 0.38 0.09 -0.55 8.43 8.72 2dgqA15 GLY 70 HA2 0.14 0.10 0.33 -0.51 4.01 4.07 2dgqA15 GLY 70 HA3 0.20 -0.06 0.35 -0.51 4.01 3.99 2dgqA15 ARG 71 H 0.14 0.09 0.15 -0.55 8.46 8.28 2dgqA15 ARG 71 HA 0.10 0.08 0.51 -0.75 4.34 4.28 2dgqA15 ARG 71 HB2 0.07 0.02 0.15 -0.04 1.90 2.11 2dgqA15 ARG 71 HB3 0.10 -0.08 0.14 -0.04 1.80 1.91 2dgqA15 ARG 71 HG2 0.04 0.13 -0.05 -0.04 1.67 1.75 2dgqA15 ARG 71 HG3 0.04 -0.02 0.10 -0.04 1.67 1.75 2dgqA15 ARG 71 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 2dgqA15 ARG 71 HD3 0.04 -0.00 0.04 -0.04 3.22 3.25 2dgqA15 ILE 72 H 0.05 0.12 0.19 -0.55 8.25 8.06 2dgqA15 ILE 72 HA -0.19 0.05 0.55 -0.75 4.18 3.84 2dgqA15 ILE 72 HB -0.01 0.00 0.02 -0.04 1.89 1.87 2dgqA15 ILE 72 HG12 -0.31 -0.01 -0.08 -0.04 1.49 1.05 2dgqA15 ILE 72 HG13 0.03 0.14 -0.10 -0.04 1.21 1.25 2dgqA15 ILE 72 HG23 -0.10 -0.00 -0.20 -0.04 0.93 0.59 2dgqA15 ILE 72 HD13 0.15 0.01 -0.06 -0.04 0.88 0.94 2dgqA15 TYR 73 H -0.02 0.50 0.37 -0.55 8.29 8.59 2dgqA15 TYR 73 HA -0.02 0.18 0.89 -0.75 4.56 4.85 2dgqA15 TYR 73 HB2 -0.01 -0.11 -0.29 -0.04 3.06 2.60 2dgqA15 TYR 73 HB3 -0.05 0.06 -0.21 -0.04 2.98 2.75 2dgqA15 TYR 73 HD2 -0.01 0.03 -0.41 -0.04 7.15 6.72 2dgqA15 TYR 73 HE2 -0.01 -0.10 -0.29 -0.04 6.85 6.41 2dgqA15 GLU 74 H 0.08 0.29 0.32 -0.55 8.60 8.74 2dgqA15 GLU 74 HA 0.03 0.16 0.71 -0.75 4.29 4.44 2dgqA15 GLU 74 HB2 0.28 0.10 -0.19 -0.04 2.09 2.23 2dgqA15 GLU 74 HB3 0.12 -0.07 -0.00 -0.04 1.99 2.00 2dgqA15 GLU 74 HG2 0.07 -0.00 -0.11 -0.04 2.34 2.26 2dgqA15 GLU 74 HG3 0.06 -0.00 -0.17 -0.04 2.34 2.19 2dgqA15 LEU 75 H 0.02 0.24 0.10 -0.55 8.37 8.19 2dgqA15 LEU 75 HA 0.01 0.35 0.91 -0.75 4.35 4.87 2dgqA15 LEU 75 HB2 0.00 0.01 -0.21 -0.04 1.64 1.40 2dgqA15 LEU 75 HB3 0.03 -0.01 0.09 -0.04 1.64 1.70 2dgqA15 LEU 75 HG 0.07 -0.11 -0.15 -0.04 1.64 1.40 2dgqA15 LEU 75 HD13 0.03 0.01 -0.11 -0.04 0.93 0.81 2dgqA15 LEU 75 HD23 0.19 -0.00 -0.05 -0.04 0.89 0.98 2dgqA15 THR 76 H 0.07 0.54 0.19 -0.55 8.28 8.53 2dgqA15 THR 76 HA 0.03 0.08 0.86 -0.75 4.39 4.61 2dgqA15 THR 76 HB 0.11 -0.01 0.07 -0.04 4.32 4.44 2dgqA15 THR 76 HG23 0.06 -0.00 -0.10 -0.04 1.22 1.13 2dgqA15 VAL 77 H -0.02 0.11 0.18 -0.55 8.24 7.97 2dgqA15 VAL 77 HA -0.09 0.06 0.86 -0.75 4.13 4.21 2dgqA15 VAL 77 HB -0.42 0.14 0.18 -0.04 2.12 1.98 2dgqA15 VAL 77 HG13 0.01 -0.02 0.01 -0.04 0.97 0.93 2dgqA15 VAL 77 HG23 -0.11 -0.01 0.02 -0.04 0.95 0.81 2dgqA15 LEU 78 H -0.19 0.70 0.36 -0.55 8.37 8.70 2dgqA15 LEU 78 HA -0.05 0.19 0.84 -0.75 4.35 4.57 2dgqA15 LEU 78 HB2 -0.09 -0.06 0.04 -0.04 1.64 1.49 2dgqA15 LEU 78 HB3 -0.04 0.04 -0.04 -0.04 1.64 1.56 2dgqA15 LEU 78 HG -0.15 -0.02 -0.17 -0.04 1.64 1.26 2dgqA15 LEU 78 HD13 -0.32 -0.00 -0.11 -0.04 0.93 0.46 2dgqA15 LEU 78 HD23 0.07 0.02 -0.03 -0.04 0.89 0.91 2dgqA15 LYS 79 H -0.03 0.29 0.18 -0.55 8.42 8.31 2dgqA15 LYS 79 HA -0.03 -0.06 0.84 -0.75 4.32 4.32 2dgqA15 LYS 79 HB2 -0.02 0.09 -0.11 -0.04 1.87 1.79 2dgqA15 LYS 79 HB3 -0.01 0.00 -0.73 -0.04 1.79 1.01 2dgqA15 LYS 79 HG2 -0.18 -0.03 -0.42 -0.04 1.46 0.79 2dgqA15 LYS 79 HG3 -0.09 0.02 -0.39 -0.04 1.46 0.95 2dgqA15 LYS 79 HD2 -0.02 0.11 -0.04 -0.04 1.69 1.70 2dgqA15 LYS 79 HD3 -0.00 -0.06 -0.06 -0.04 1.68 1.51 2dgqA15 LYS 79 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 2dgqA15 LYS 79 HE3 -0.09 -0.07 -0.07 -0.04 2.99 2.72 2dgqA15 ASP 80 H 0.02 0.57 0.11 -0.55 8.40 8.55 2dgqA15 ASP 80 HA 0.02 0.10 0.35 -0.75 4.63 4.34 2dgqA15 ASP 80 HB2 0.02 -0.06 0.20 -0.04 2.71 2.82 2dgqA15 ASP 80 HB3 0.01 -0.30 0.19 -0.04 2.70 2.57 2dgqA15 ARG 81 H 0.01 0.03 0.23 -0.55 8.46 8.18 2dgqA15 ARG 81 HA 0.01 0.32 0.89 -0.75 4.34 4.81 2dgqA15 ARG 81 HB2 0.01 0.06 0.06 -0.04 1.90 1.99 2dgqA15 ARG 81 HB3 0.01 0.07 0.03 -0.04 1.80 1.87 2dgqA15 ARG 81 HG2 0.01 0.06 0.03 -0.04 1.67 1.72 2dgqA15 ARG 81 HG3 0.01 -0.20 0.18 -0.04 1.67 1.61 2dgqA15 ARG 81 HD2 0.01 0.01 -0.30 -0.04 3.22 2.90 2dgqA15 ARG 81 HD3 0.01 0.05 -0.13 -0.04 3.22 3.11 2dgqA15 LEU 82 H 0.01 -0.11 0.17 -0.55 8.37 7.89 2dgqA15 LEU 82 HA 0.01 0.20 0.56 -0.75 4.35 4.36 2dgqA15 LEU 82 HB2 0.01 -0.12 0.18 -0.04 1.64 1.68 2dgqA15 LEU 82 HB3 0.01 0.08 -0.02 -0.04 1.64 1.67 2dgqA15 LEU 82 HG 0.01 -0.03 0.02 -0.04 1.64 1.60 2dgqA15 LEU 82 HD13 0.01 0.01 0.03 -0.04 0.93 0.93 2dgqA15 LEU 82 HD23 0.01 0.03 0.04 -0.04 0.89 0.92 2dgqA15 THR 83 H 0.01 -0.17 -0.02 -0.55 8.28 7.55 2dgqA15 THR 83 HA 0.01 0.30 0.83 -0.75 4.39 4.78 2dgqA15 THR 83 HB 0.01 0.09 0.02 -0.04 4.32 4.40 2dgqA15 THR 83 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.12 2dgqA15 GLY 84 H 0.01 -0.23 -0.24 -0.55 8.43 7.43 2dgqA15 GLY 84 HA2 0.01 0.41 0.04 -0.51 4.01 3.96 2dgqA15 GLY 84 HA3 0.01 0.20 0.47 -0.51 4.01 4.18 2dgqA15 LEU 85 H 0.02 -0.12 -0.12 -0.55 8.37 7.61 2dgqA15 LEU 85 HA 0.04 0.18 0.61 -0.75 4.35 4.42 2dgqA15 LEU 85 HB2 0.03 -0.07 0.02 -0.04 1.64 1.58 2dgqA15 LEU 85 HB3 0.04 0.11 -0.01 -0.04 1.64 1.74 2dgqA15 LEU 85 HG 0.02 -0.04 -0.22 -0.04 1.64 1.36 2dgqA15 LEU 85 HD13 0.02 0.01 -0.03 -0.04 0.93 0.88 2dgqA15 LEU 85 HD23 0.02 0.02 -0.05 -0.04 0.89 0.85 2dgqA15 HIS 86 H 0.12 0.14 0.14 -0.55 8.41 8.27 2dgqA15 HIS 86 HA 0.00 0.06 0.43 -0.75 4.63 4.37 2dgqA15 HIS 86 HB2 -0.00 -0.01 0.16 -0.04 3.26 3.38 2dgqA15 HIS 86 HB3 -0.00 0.01 0.13 -0.04 3.20 3.29 2dgqA15 HIS 86 HD2 -0.00 0.00 0.07 -0.04 6.97 7.00 2dgqA15 HIS 86 HE1 -0.03 -0.20 0.10 -0.04 7.75 7.57 2dgqA15 LYS 87 H 0.05 0.35 0.46 -0.55 8.42 8.73 2dgqA15 LYS 87 HA 0.09 0.08 0.57 -0.75 4.32 4.31 2dgqA15 LYS 87 HB2 0.04 -0.03 0.05 -0.04 1.87 1.90 2dgqA15 LYS 87 HB3 0.06 0.04 -0.04 -0.04 1.79 1.81 2dgqA15 LYS 87 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 2dgqA15 LYS 87 HG3 0.02 -0.17 0.02 -0.04 1.46 1.29 2dgqA15 LYS 87 HD2 0.03 0.02 -0.11 -0.04 1.69 1.59 2dgqA15 LYS 87 HD3 0.02 -0.01 -0.46 -0.04 1.68 1.19 2dgqA15 LYS 87 HE2 -0.01 -0.07 -0.47 -0.04 2.99 2.40 2dgqA15 LYS 87 HE3 0.03 0.04 -0.16 -0.04 2.99 2.86 2dgqA15 GLY 88 H 0.21 -0.01 0.19 -0.55 8.43 8.28 2dgqA15 GLY 88 HA2 0.14 0.27 0.30 -0.51 4.01 4.22 2dgqA15 GLY 88 HA3 0.06 0.19 0.81 -0.51 4.01 4.57 2dgqA15 CYS 89 H 0.12 0.12 0.35 -0.55 8.50 8.54 2dgqA15 CYS 89 HA -0.14 0.09 0.58 -0.75 4.58 4.36 2dgqA15 CYS 89 HB2 -0.20 -0.03 0.18 -0.04 2.97 2.89 2dgqA15 CYS 89 HB3 -0.12 0.12 0.31 -0.04 2.97 3.23 2dgqA15 ALA 90 H -0.40 0.55 0.38 -0.55 8.40 8.39 2dgqA15 ALA 90 HA -0.14 0.09 0.78 -0.75 4.34 4.31 2dgqA15 ALA 90 HB3 -0.02 0.01 -0.20 -0.04 1.41 1.16 2dgqA15 PHE 91 H 0.05 0.78 0.33 -0.55 8.34 8.95 2dgqA15 PHE 91 HA 0.06 0.15 0.95 -0.75 4.62 5.03 2dgqA15 PHE 91 HB2 0.03 0.02 0.21 -0.04 3.15 3.38 2dgqA15 PHE 91 HB3 0.03 0.02 -0.03 -0.04 3.06 3.04 2dgqA15 PHE 91 HD2 0.12 0.08 0.00 -0.04 7.28 7.44 2dgqA15 PHE 91 HE2 0.05 -0.00 -0.05 -0.04 7.38 7.34 2dgqA15 PHE 91 HZ -0.06 0.00 -0.06 -0.04 7.32 7.17 2dgqA15 LEU 92 H 0.09 0.63 0.36 -0.55 8.37 8.91 2dgqA15 LEU 92 HA -0.10 0.34 1.14 -0.75 4.35 4.98 2dgqA15 LEU 92 HB2 -0.42 -0.06 -0.07 -0.04 1.64 1.05 2dgqA15 LEU 92 HB3 -0.34 0.00 0.02 -0.04 1.64 1.29 2dgqA15 LEU 92 HG -0.53 -0.06 -0.42 -0.04 1.64 0.60 2dgqA15 LEU 92 HD13 -0.48 -0.00 -0.02 -0.04 0.93 0.40 2dgqA15 LEU 92 HD23 -1.43 -0.00 -0.12 -0.04 0.89 -0.71 2dgqA15 THR 93 H -0.10 0.62 0.38 -0.55 8.28 8.63 2dgqA15 THR 93 HA -0.05 0.15 1.14 -0.75 4.39 4.87 2dgqA15 THR 93 HB 0.03 -0.10 0.09 -0.04 4.32 4.30 2dgqA15 THR 93 HG23 -0.24 0.04 -0.19 -0.04 1.22 0.79 2dgqA15 TYR 94 H 0.07 0.32 0.21 -0.55 8.29 8.35 2dgqA15 TYR 94 HA 0.04 0.15 0.82 -0.75 4.56 4.82 2dgqA15 TYR 94 HB2 -0.04 0.02 0.05 -0.04 3.06 3.04 2dgqA15 TYR 94 HB3 -0.00 -0.05 -0.06 -0.04 2.98 2.82 2dgqA15 TYR 94 HD2 -0.02 0.00 -0.14 -0.04 7.15 6.96 2dgqA15 TYR 94 HE2 0.00 0.10 -0.14 -0.04 6.85 6.77 2dgqA15 CYS 95 H 0.23 0.41 0.16 -0.55 8.50 8.74 2dgqA15 CYS 95 HA 0.16 0.07 0.41 -0.75 4.58 4.47 2dgqA15 CYS 95 HB2 0.15 0.17 0.17 -0.04 2.97 3.42 2dgqA15 CYS 95 HB3 0.20 0.06 0.05 -0.04 2.97 3.25 2dgqA15 ALA 96 H 0.13 0.12 -0.19 -0.55 8.40 7.92 2dgqA15 ALA 96 HA -0.02 0.17 0.97 -0.75 4.34 4.71 2dgqA15 ALA 96 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 2dgqA15 ARG 97 H -0.06 0.21 0.10 -0.55 8.46 8.16 2dgqA15 ARG 97 HA -0.04 0.08 0.34 -0.75 4.34 3.96 2dgqA15 ARG 97 HB2 -0.05 0.12 0.00 -0.04 1.90 1.93 2dgqA15 ARG 97 HB3 -0.08 0.04 -0.05 -0.04 1.80 1.67 2dgqA15 ARG 97 HG2 -0.05 0.05 -0.23 -0.04 1.67 1.39 2dgqA15 ARG 97 HG3 -0.05 0.10 -0.06 -0.04 1.67 1.62 2dgqA15 ARG 97 HD2 -0.09 0.01 0.05 -0.04 3.22 3.14 2dgqA15 ARG 97 HD3 -0.05 -0.31 0.08 -0.04 3.22 2.90 2dgqA15 ASP 98 H -0.05 0.04 -0.40 -0.55 8.40 7.44 2dgqA15 ASP 98 HA -0.07 0.11 0.40 -0.75 4.63 4.32 2dgqA15 ASP 98 HB2 -0.04 -0.06 0.07 -0.04 2.71 2.65 2dgqA15 ASP 98 HB3 -0.04 0.10 0.00 -0.04 2.70 2.72 2dgqA15 SER 99 H -0.09 0.08 -0.10 -0.55 8.46 7.80 2dgqA15 SER 99 HA -0.21 0.11 0.27 -0.75 4.49 3.91 2dgqA15 SER 99 HB2 -0.15 -0.02 0.04 -0.04 3.95 3.79 2dgqA15 SER 99 HB3 -0.36 0.06 -0.09 -0.04 3.93 3.50 2dgqA15 ALA 100 H -0.26 0.25 -0.65 -0.55 8.40 7.19 2dgqA15 ALA 100 HA -0.47 0.05 0.40 -0.75 4.34 3.57 2dgqA15 ALA 100 HB3 0.01 0.00 0.02 -0.04 1.41 1.41 2dgqA15 LEU 101 H -0.15 0.55 0.07 -0.55 8.37 8.30 2dgqA15 LEU 101 HA -0.09 0.01 0.40 -0.75 4.35 3.92 2dgqA15 LEU 101 HB2 -0.09 0.05 0.22 -0.04 1.64 1.79 2dgqA15 LEU 101 HB3 -0.07 -0.01 0.04 -0.04 1.64 1.56 2dgqA15 LEU 101 HG -0.07 0.22 0.11 -0.04 1.64 1.86 2dgqA15 LEU 101 HD13 -0.05 -0.04 -0.06 -0.04 0.93 0.74 2dgqA15 LEU 101 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.81 2dgqA15 LYS 102 H -0.16 0.55 -0.11 -0.55 8.42 8.14 2dgqA15 LYS 102 HA -0.09 0.06 0.35 -0.75 4.32 3.88 2dgqA15 LYS 102 HB2 -0.12 -0.01 0.11 -0.04 1.87 1.80 2dgqA15 LYS 102 HB3 0.04 0.05 -0.01 -0.04 1.79 1.82 2dgqA15 LYS 102 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.39 2dgqA15 LYS 102 HG3 -0.07 0.11 0.02 -0.04 1.46 1.47 2dgqA15 LYS 102 HD2 -0.01 -0.09 -0.09 -0.04 1.69 1.46 2dgqA15 LYS 102 HD3 0.02 0.05 -0.05 -0.04 1.68 1.66 2dgqA15 LYS 102 HE2 0.06 0.05 0.00 -0.04 2.99 3.06 2dgqA15 LYS 102 HE3 0.10 0.03 -0.01 -0.04 2.99 3.06 2dgqA15 ALA 103 H -0.51 0.41 -0.06 -0.55 8.40 7.69 2dgqA15 ALA 103 HA -2.05 0.03 0.27 -0.75 4.34 1.84 2dgqA15 ALA 103 HB3 -0.46 0.01 0.08 -0.04 1.41 1.00 2dgqA15 GLN 104 H -0.24 0.33 -0.86 -0.55 8.47 7.16 2dgqA15 GLN 104 HA -0.03 -0.03 0.49 -0.75 4.36 4.03 2dgqA15 GLN 104 HB2 -0.06 -0.03 0.01 -0.04 2.15 2.03 2dgqA15 GLN 104 HB3 -0.10 0.12 0.28 -0.04 2.02 2.29 2dgqA15 GLN 104 HG2 -0.08 0.05 -0.24 -0.04 2.40 2.08 2dgqA15 GLN 104 HG3 -0.05 -0.07 -0.11 -0.04 2.39 2.12 2dgqA15 GLN 104 HE21 -0.04 -0.03 -0.14 -0.04 6.97 6.71 2dgqA15 GLN 104 HE22 -0.05 -0.03 -0.03 -0.04 7.69 7.54 2dgqA15 SER 105 H -0.09 0.77 0.24 -0.55 8.46 8.84 2dgqA15 SER 105 HA 0.02 0.09 0.57 -0.75 4.49 4.41 2dgqA15 SER 105 HB2 -0.04 -0.06 0.16 -0.04 3.95 3.98 2dgqA15 SER 105 HB3 -0.03 0.02 0.07 -0.04 3.93 3.96 2dgqA15 ALA 106 H -0.12 0.29 -0.57 -0.55 8.40 7.46 2dgqA15 ALA 106 HA 0.05 0.12 0.68 -0.75 4.34 4.44 2dgqA15 ALA 106 HB3 -0.01 -0.07 -0.11 -0.04 1.41 1.19 2dgqA15 LEU 107 H -0.03 0.21 -0.28 -0.55 8.37 7.72 2dgqA15 LEU 107 HA 0.10 0.09 0.88 -0.75 4.35 4.67 2dgqA15 LEU 107 HB2 0.06 0.24 0.20 -0.04 1.64 2.11 2dgqA15 LEU 107 HB3 0.12 -0.17 0.01 -0.04 1.64 1.56 2dgqA15 LEU 107 HG -0.07 -0.01 -0.11 -0.04 1.64 1.41 2dgqA15 LEU 107 HD13 0.33 -0.04 -0.07 -0.04 0.93 1.11 2dgqA15 LEU 107 HD23 0.30 -0.03 -0.06 -0.04 0.89 1.05 2dgqA15 HIS 108 H 0.12 0.60 0.22 -0.55 8.41 8.80 2dgqA15 HIS 108 HA 0.02 -0.11 0.56 -0.75 4.63 4.35 2dgqA15 HIS 108 HB2 0.01 0.20 0.34 -0.04 3.26 3.77 2dgqA15 HIS 108 HB3 0.00 -0.02 0.25 -0.04 3.20 3.39 2dgqA15 HIS 108 HD2 0.01 0.01 -0.05 -0.04 6.97 6.90 2dgqA15 HIS 108 HE1 0.04 -0.06 -0.07 -0.04 7.75 7.63 2dgqA15 GLU 109 H -0.18 0.70 0.53 -0.55 8.60 9.11 2dgqA15 GLU 109 HA -0.11 -0.05 0.38 -0.75 4.29 3.75 2dgqA15 GLU 109 HB2 -0.08 0.24 0.09 -0.04 2.09 2.29 2dgqA15 GLU 109 HB3 -0.08 -0.05 0.21 -0.04 1.99 2.03 2dgqA15 GLU 109 HG2 -0.32 -0.01 -0.01 -0.04 2.34 1.96 2dgqA15 GLU 109 HG3 -0.79 -0.05 -0.25 -0.04 2.34 1.22 2dgqA15 GLN 110 H -0.01 0.39 0.03 -0.55 8.47 8.34 2dgqA15 GLN 110 HA 0.02 0.15 0.88 -0.75 4.36 4.66 2dgqA15 GLN 110 HB2 0.05 0.03 -0.64 -0.04 2.15 1.54 2dgqA15 GLN 110 HB3 0.06 0.01 0.02 -0.04 2.02 2.07 2dgqA15 GLN 110 HG2 0.06 -0.10 -0.02 -0.04 2.40 2.29 2dgqA15 GLN 110 HG3 0.04 -0.06 0.05 -0.04 2.39 2.38 2dgqA15 GLN 110 HE21 0.05 0.04 -0.24 -0.04 6.97 6.77 2dgqA15 GLN 110 HE22 0.05 0.10 0.12 -0.04 7.69 7.92 2dgqA15 LYS 111 H 0.03 0.21 0.30 -0.55 8.42 8.41 2dgqA15 LYS 111 HA 0.02 0.21 0.85 -0.75 4.32 4.64 2dgqA15 LYS 111 HB2 0.06 0.06 0.11 -0.04 1.87 2.07 2dgqA15 LYS 111 HB3 0.02 -0.07 0.02 -0.04 1.79 1.71 2dgqA15 LYS 111 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 2dgqA15 LYS 111 HG3 -0.00 -0.10 0.02 -0.04 1.46 1.34 2dgqA15 LYS 111 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 2dgqA15 LYS 111 HD3 0.03 0.10 0.00 -0.04 1.68 1.76 2dgqA15 LYS 111 HE2 0.08 -0.01 -0.02 -0.04 2.99 3.00 2dgqA15 LYS 111 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 2dgqA15 THR 112 H -0.00 0.19 0.07 -0.55 8.28 7.98 2dgqA15 THR 112 HA -0.01 0.11 0.90 -0.75 4.39 4.64 2dgqA15 THR 112 HB -0.01 -0.07 0.09 -0.04 4.32 4.29 2dgqA15 THR 112 HG23 -0.01 0.06 -0.17 -0.04 1.22 1.06 2dgqA15 LEU 113 H -0.02 0.15 0.01 -0.55 8.37 7.97 2dgqA15 LEU 113 HA -0.03 0.03 0.36 -0.75 4.35 3.96 2dgqA15 LEU 113 HB2 -0.03 0.09 0.05 -0.04 1.64 1.71 2dgqA15 LEU 113 HB3 -0.03 0.05 -0.01 -0.04 1.64 1.61 2dgqA15 LEU 113 HG -0.03 -0.08 -0.01 -0.04 1.64 1.48 2dgqA15 LEU 113 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.88 2dgqA15 LEU 113 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.77 2dgqA15 PRO 114 HA -0.02 0.06 0.47 -0.51 4.44 4.44 2dgqA15 PRO 114 HB2 -0.02 0.02 0.01 -0.04 2.28 2.25 2dgqA15 PRO 114 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 2dgqA15 PRO 114 HG2 -0.03 0.01 0.11 -0.04 2.03 2.08 2dgqA15 PRO 114 HG3 -0.03 0.04 0.08 -0.04 2.03 2.08 2dgqA15 PRO 114 HD2 -0.03 0.05 0.18 -0.04 3.68 3.84 2dgqA15 PRO 114 HD3 -0.03 0.15 0.19 -0.04 3.65 3.92 2dgqA15 GLY 115 H -0.02 0.19 0.16 -0.55 8.43 8.22 2dgqA15 GLY 115 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.77 2dgqA15 GLY 115 HA3 -0.02 0.15 0.66 -0.51 4.01 4.29 2dgqA15 MET 116 H -0.02 0.36 -0.25 -0.55 8.47 8.01 2dgqA15 MET 116 HA -0.02 0.09 0.94 -0.75 4.52 4.77 2dgqA15 MET 116 HB2 -0.02 0.06 -0.01 -0.04 2.15 2.14 2dgqA15 MET 116 HB3 -0.02 0.19 0.07 -0.04 2.03 2.23 2dgqA15 MET 116 HG2 -0.03 -0.04 -0.43 -0.04 2.63 2.09 2dgqA15 MET 116 HG3 -0.03 0.07 -0.12 -0.04 2.56 2.44 2dgqA15 MET 116 HE3 -0.03 0.02 -0.31 -0.04 2.10 1.74 2dgqA15 ASN 117 H -0.01 0.17 0.03 -0.55 8.53 8.17 2dgqA15 ASN 117 HA -0.01 0.02 0.30 -0.75 4.76 4.31 2dgqA15 ASN 117 HB2 -0.01 -0.02 0.11 -0.04 2.88 2.92 2dgqA15 ASN 117 HB3 -0.01 -0.01 0.03 -0.04 2.79 2.76 2dgqA15 ASN 117 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.97 2dgqA15 ASN 117 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.68 2dgqA15 ARG 118 H -0.01 -0.07 -0.46 -0.55 8.46 7.37 2dgqA15 ARG 118 HA -0.02 0.16 0.80 -0.75 4.34 4.53 2dgqA15 ARG 118 HB2 -0.01 -0.07 0.04 -0.04 1.90 1.81 2dgqA15 ARG 118 HB3 -0.02 0.08 0.02 -0.04 1.80 1.84 2dgqA15 ARG 118 HG2 -0.01 0.04 -0.00 -0.04 1.67 1.65 2dgqA15 ARG 118 HG3 -0.01 -0.10 -0.14 -0.04 1.67 1.39 2dgqA15 ARG 118 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.12 2dgqA15 ARG 118 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.19 2dgqA15 PRO 119 HA -0.02 0.09 0.59 -0.51 4.44 4.59 2dgqA15 PRO 119 HB2 -0.05 -0.10 0.22 -0.04 2.28 2.31 2dgqA15 PRO 119 HB3 -0.03 0.07 -0.03 -0.04 2.02 1.99 2dgqA15 PRO 119 HG2 -0.07 -0.03 -0.03 -0.04 2.03 1.86 2dgqA15 PRO 119 HG3 -0.04 0.08 0.03 -0.04 2.03 2.05 2dgqA15 PRO 119 HD2 -0.03 0.02 0.17 -0.04 3.68 3.80 2dgqA15 PRO 119 HD3 -0.02 0.18 0.18 -0.04 3.65 3.95 2dgqA15 ILE 120 H -0.02 0.44 0.34 -0.55 8.25 8.45 2dgqA15 ILE 120 HA -0.02 0.17 0.87 -0.75 4.18 4.44 2dgqA15 ILE 120 HB -0.00 0.01 0.01 -0.04 1.89 1.87 2dgqA15 ILE 120 HG12 0.05 -0.03 -0.53 -0.04 1.49 0.95 2dgqA15 ILE 120 HG13 0.02 -0.09 -0.03 -0.04 1.21 1.06 2dgqA15 ILE 120 HG23 0.02 0.03 0.10 -0.04 0.93 1.05 2dgqA15 ILE 120 HD13 0.11 -0.01 -0.12 -0.04 0.88 0.81 2dgqA15 GLN 121 H -0.01 0.12 0.13 -0.55 8.47 8.16 2dgqA15 GLN 121 HA -0.08 0.15 1.00 -0.75 4.36 4.68 2dgqA15 GLN 121 HB2 0.03 -0.08 0.08 -0.04 2.15 2.14 2dgqA15 GLN 121 HB3 0.12 0.04 -0.03 -0.04 2.02 2.12 2dgqA15 GLN 121 HG2 -0.14 0.05 -0.10 -0.04 2.40 2.17 2dgqA15 GLN 121 HG3 -0.05 0.03 -0.30 -0.04 2.39 2.03 2dgqA15 GLN 121 HE21 -0.03 0.02 -0.06 -0.04 6.97 6.86 2dgqA15 GLN 121 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.63 2dgqA15 VAL 122 H 0.52 0.26 0.18 -0.55 8.24 8.65 2dgqA15 VAL 122 HA 0.09 0.39 1.09 -0.75 4.13 4.95 2dgqA15 VAL 122 HB 0.12 0.08 0.14 -0.04 2.12 2.41 2dgqA15 VAL 122 HG13 0.05 -0.00 -0.17 -0.04 0.97 0.80 2dgqA15 VAL 122 HG23 0.13 0.01 -0.38 -0.04 0.95 0.68 2dgqA15 LYS 123 H 0.17 0.53 0.36 -0.55 8.42 8.93 2dgqA15 LYS 123 HA -0.04 0.23 0.84 -0.75 4.32 4.60 2dgqA15 LYS 123 HB2 0.02 0.06 -0.03 -0.04 1.87 1.88 2dgqA15 LYS 123 HB3 -0.03 0.06 -0.08 -0.04 1.79 1.70 2dgqA15 LYS 123 HG2 0.29 -0.06 0.03 -0.04 1.46 1.69 2dgqA15 LYS 123 HG3 0.13 0.03 -0.11 -0.04 1.46 1.46 2dgqA15 LYS 123 HD2 0.21 0.04 -0.26 -0.04 1.69 1.64 2dgqA15 LYS 123 HD3 0.28 0.03 -0.18 -0.04 1.68 1.76 2dgqA15 LYS 123 HE2 0.42 -0.02 -0.10 -0.04 2.99 3.25 2dgqA15 LYS 123 HE3 0.18 0.03 -0.09 -0.04 2.99 3.07 2dgqA15 PRO 124 HA 0.04 0.04 0.28 -0.51 4.44 4.29 2dgqA15 PRO 124 HB2 -0.01 0.06 0.05 -0.04 2.28 2.34 2dgqA15 PRO 124 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.96 2dgqA15 PRO 124 HG2 -0.02 0.04 0.07 -0.04 2.03 2.09 2dgqA15 PRO 124 HG3 -0.03 0.05 0.05 -0.04 2.03 2.06 2dgqA15 PRO 124 HD2 -0.03 0.12 0.16 -0.04 3.68 3.88 2dgqA15 PRO 124 HD3 -0.04 0.15 0.14 -0.04 3.65 3.86 2dgqA15 ALA 125 H 0.14 0.24 0.50 -0.55 8.40 8.73 2dgqA15 ALA 125 HA 0.05 -0.07 0.32 -0.75 4.34 3.89 2dgqA15 ALA 125 HB3 0.17 0.02 0.08 -0.04 1.41 1.64 2dgqA15 ALA 126 H -0.01 0.18 0.26 -0.55 8.40 8.28 2dgqA15 ALA 126 HA -0.03 0.02 0.48 -0.75 4.34 4.06 2dgqA15 ALA 126 HB3 -0.02 0.08 -0.05 -0.04 1.41 1.38 2dgqA15 SER 127 H -0.03 0.12 0.13 -0.55 8.46 8.14 2dgqA15 SER 127 HA -0.02 0.04 0.47 -0.75 4.49 4.22 2dgqA15 SER 127 HB2 -0.02 0.00 0.11 -0.04 3.95 4.00 2dgqA15 SER 127 HB3 -0.02 -0.00 0.13 -0.04 3.93 4.00 2dgqA15 GLU 128 H -0.02 0.16 0.20 -0.55 8.60 8.40 2dgqA15 GLU 128 HA -0.01 0.12 0.89 -0.75 4.29 4.53 2dgqA15 GLU 128 HB2 -0.01 0.06 0.02 -0.04 2.09 2.12 2dgqA15 GLU 128 HB3 -0.01 -0.02 0.19 -0.04 1.99 2.11 2dgqA15 GLU 128 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.24 2dgqA15 GLU 128 HG3 -0.00 -0.02 -0.02 -0.04 2.34 2.25 2dgqA15 GLY 129 H -0.01 0.14 -0.01 -0.55 8.43 8.01 2dgqA15 GLY 129 HA2 -0.01 0.21 0.79 -0.51 4.01 4.49 2dgqA15 GLY 129 HA3 -0.01 -0.04 0.35 -0.51 4.01 3.79 2dgqA15 ARG 130 H -0.01 0.17 0.07 -0.55 8.46 8.15 2dgqA15 ARG 130 HA -0.00 0.16 0.79 -0.75 4.34 4.54 2dgqA15 ARG 130 HB2 -0.00 0.00 -0.16 -0.04 1.90 1.70 2dgqA15 ARG 130 HB3 -0.00 -0.01 0.12 -0.04 1.80 1.86 2dgqA15 ARG 130 HG2 -0.00 -0.02 -0.07 -0.04 1.67 1.53 2dgqA15 ARG 130 HG3 -0.00 0.07 0.03 -0.04 1.67 1.73 2dgqA15 ARG 130 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 2dgqA15 ARG 130 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2dgqA15 GLY 131 H -0.00 0.24 -0.03 -0.55 8.43 8.09 2dgqA15 GLY 131 HA2 -0.00 0.11 0.73 -0.51 4.01 4.34 2dgqA15 GLY 131 HA3 -0.00 0.03 0.31 -0.51 4.01 3.83 2dgqA15 GLU 132 H -0.00 0.21 -0.02 -0.55 8.60 8.24 2dgqA15 GLU 132 HA -0.00 0.08 0.54 -0.75 4.29 4.16 2dgqA15 GLU 132 HB2 -0.00 0.07 -0.30 -0.04 2.09 1.82 2dgqA15 GLU 132 HB3 0.00 -0.03 0.01 -0.04 1.99 1.93 2dgqA15 GLU 132 HG2 0.00 0.01 -0.16 -0.04 2.34 2.15 2dgqA15 GLU 132 HG3 0.00 0.05 0.09 -0.04 2.34 2.43 2dgqA15 SER 133 H -0.00 0.28 0.16 -0.55 8.46 8.35 2dgqA15 SER 133 HA -0.00 0.15 0.75 -0.75 4.49 4.63 2dgqA15 SER 133 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.98 2dgqA15 SER 133 HB3 -0.00 0.01 -0.17 -0.04 3.93 3.73 2dgqA15 GLY 134 H 0.00 0.10 0.09 -0.55 8.43 8.07 2dgqA15 GLY 134 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 2dgqA15 GLY 134 HA3 0.00 0.20 0.96 -0.51 4.01 4.66 2dgqA15 PRO 135 HA 0.00 0.11 0.41 -0.51 4.44 4.45 2dgqA15 PRO 135 HB2 0.00 0.05 0.07 -0.04 2.28 2.36 2dgqA15 PRO 135 HB3 0.00 0.04 0.13 -0.04 2.02 2.14 2dgqA15 PRO 135 HG2 0.00 0.05 -0.01 -0.04 2.03 2.03 2dgqA15 PRO 135 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 2dgqA15 PRO 135 HD2 0.00 0.13 0.21 -0.04 3.68 3.97 2dgqA15 PRO 135 HD3 0.00 -0.01 0.22 -0.04 3.65 3.82 2dgqA15 SER 136 H 0.00 0.28 0.17 -0.55 8.46 8.37 2dgqA15 SER 136 HA 0.00 0.08 0.40 -0.75 4.49 4.22 2dgqA15 SER 136 HB2 0.00 -0.15 0.11 -0.04 3.95 3.87 2dgqA15 SER 136 HB3 0.00 0.30 -0.06 -0.04 3.93 4.14 2dgqA15 SER 137 H 0.00 0.15 0.12 -0.55 8.46 8.18 2dgqA15 SER 137 HA 0.00 0.09 0.40 -0.75 4.49 4.22 2dgqA15 SER 137 HB2 0.00 -0.08 0.14 -0.04 3.95 3.97 2dgqA15 SER 137 HB3 0.00 0.06 0.02 -0.04 3.93 3.97 2dgqA15 GLY 138 H 0.00 0.01 -0.15 -0.55 8.43 7.74 2dgqA15 GLY 138 HA2 0.00 0.20 0.27 -0.51 4.01 3.96 2dgqA15 GLY 138 HA3 0.00 0.07 0.14 -0.51 4.01 3.71