============================================================================= 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 1.279 20.740 -4.005 -99.200 -91.000 PHE 19 1.000 1.706 -0.018 7.144 -99.200 -91.000 PHE 36 1.000 -3.568 -1.247 -2.863 -99.200 -91.000 PHE 39 1.000 -11.309 1.931 -3.843 -99.200 -91.000 TYR 43 0.840 4.443 8.266 -8.628 -99.200 -91.000 HIS 56 0.900 4.177 -10.211 1.981 -99.200 -91.000 PHE 61 1.000 5.466 1.630 3.955 -99.200 -91.000 TYR 64 0.840 -4.398 4.838 -4.740 -99.200 -91.000 HIS 78 0.900 -8.476 1.714 8.373 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgqA8 GLY 31 HA2 -0.00 -0.01 0.13 -0.51 4.01 3.61 2dgqA8 GLY 31 HA3 0.00 0.00 0.17 -0.51 4.01 3.67 2dgqA8 SER 32 H 0.00 0.16 0.07 -0.55 8.46 8.15 2dgqA8 SER 32 HA 0.01 -0.01 0.34 -0.75 4.49 4.07 2dgqA8 SER 32 HB2 0.00 -0.06 -0.02 -0.04 3.95 3.83 2dgqA8 SER 32 HB3 0.00 0.09 -0.03 -0.04 3.93 3.96 2dgqA8 SER 33 H 0.01 0.01 -0.43 -0.55 8.46 7.51 2dgqA8 SER 33 HA 0.01 0.10 0.31 -0.75 4.49 4.16 2dgqA8 SER 33 HB2 0.02 -0.04 -0.03 -0.04 3.95 3.86 2dgqA8 SER 33 HB3 0.02 -0.07 0.01 -0.04 3.93 3.86 2dgqA8 GLY 34 H 0.01 0.16 0.13 -0.55 8.43 8.19 2dgqA8 GLY 34 HA2 0.01 0.12 0.77 -0.51 4.01 4.40 2dgqA8 GLY 34 HA3 0.01 0.07 0.25 -0.51 4.01 3.83 2dgqA8 SER 35 H 0.00 0.16 0.08 -0.55 8.46 8.16 2dgqA8 SER 35 HA -0.00 0.02 0.54 -0.75 4.49 4.29 2dgqA8 SER 35 HB2 -0.00 0.00 0.14 -0.04 3.95 4.05 2dgqA8 SER 35 HB3 -0.01 0.06 -0.06 -0.04 3.93 3.88 2dgqA8 SER 36 H -0.00 0.11 0.21 -0.55 8.46 8.23 2dgqA8 SER 36 HA 0.00 0.14 0.58 -0.75 4.49 4.46 2dgqA8 SER 36 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 2dgqA8 SER 36 HB3 0.01 0.05 0.10 -0.04 3.93 4.05 2dgqA8 GLY 37 H -0.01 0.08 -0.04 -0.55 8.43 7.91 2dgqA8 GLY 37 HA2 -0.01 0.10 0.29 -0.51 4.01 3.88 2dgqA8 GLY 37 HA3 -0.00 -0.00 0.43 -0.51 4.01 3.92 2dgqA8 VAL 38 H -0.01 0.10 0.10 -0.55 8.24 7.88 2dgqA8 VAL 38 HA -0.03 0.13 0.48 -0.75 4.13 3.96 2dgqA8 VAL 38 HB 0.00 0.10 0.01 -0.04 2.12 2.19 2dgqA8 VAL 38 HG13 -0.00 -0.00 0.04 -0.04 0.97 0.97 2dgqA8 VAL 38 HG23 0.01 -0.02 -0.03 -0.04 0.95 0.87 2dgqA8 PRO 39 HA -0.11 0.02 0.47 -0.51 4.44 4.31 2dgqA8 PRO 39 HB2 -0.97 0.03 0.03 -0.04 2.28 1.32 2dgqA8 PRO 39 HB3 -0.44 0.07 0.15 -0.04 2.02 1.76 2dgqA8 PRO 39 HG2 -0.13 -0.00 0.16 -0.04 2.03 2.01 2dgqA8 PRO 39 HG3 -0.26 0.06 0.12 -0.04 2.03 1.91 2dgqA8 PRO 39 HD2 -0.05 0.04 0.22 -0.04 3.68 3.85 2dgqA8 PRO 39 HD3 -0.10 0.18 0.24 -0.04 3.65 3.94 2dgqA8 MET 40 H 0.03 0.14 0.24 -0.55 8.47 8.33 2dgqA8 MET 40 HA 0.12 0.11 0.76 -0.75 4.52 4.76 2dgqA8 MET 40 HB2 0.06 -0.03 0.17 -0.04 2.15 2.31 2dgqA8 MET 40 HB3 0.07 0.03 -0.01 -0.04 2.03 2.08 2dgqA8 MET 40 HG2 0.05 0.01 0.02 -0.04 2.63 2.67 2dgqA8 MET 40 HG3 0.04 0.06 -0.10 -0.04 2.56 2.52 2dgqA8 MET 40 HE3 0.03 -0.00 0.00 -0.04 2.10 2.09 2dgqA8 LYS 41 H 0.14 0.16 0.18 -0.55 8.42 8.35 2dgqA8 LYS 41 HA 0.12 0.28 0.95 -0.75 4.32 4.91 2dgqA8 LYS 41 HB2 -0.14 0.01 0.21 -0.04 1.87 1.90 2dgqA8 LYS 41 HB3 -0.00 -0.00 -0.18 -0.04 1.79 1.57 2dgqA8 LYS 41 HG2 -0.00 -0.03 -0.39 -0.04 1.46 1.00 2dgqA8 LYS 41 HG3 -0.20 0.02 -0.08 -0.04 1.46 1.16 2dgqA8 LYS 41 HD2 0.12 0.04 -0.09 -0.04 1.69 1.72 2dgqA8 LYS 41 HD3 0.18 -0.06 0.04 -0.04 1.68 1.80 2dgqA8 LYS 41 HE2 0.04 -0.05 -0.09 -0.04 2.99 2.85 2dgqA8 LYS 41 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 2dgqA8 ASP 42 H -0.02 0.31 0.26 -0.55 8.40 8.40 2dgqA8 ASP 42 HA 0.07 0.19 0.95 -0.75 4.63 5.09 2dgqA8 ASP 42 HB2 -0.03 0.03 0.03 -0.04 2.71 2.69 2dgqA8 ASP 42 HB3 -0.02 -0.10 0.02 -0.04 2.70 2.56 2dgqA8 HIS 43 H 0.26 0.18 0.17 -0.55 8.41 8.47 2dgqA8 HIS 43 HA -0.02 0.12 0.40 -0.75 4.63 4.38 2dgqA8 HIS 43 HB2 -0.01 0.05 0.10 -0.04 3.26 3.36 2dgqA8 HIS 43 HB3 -0.01 0.02 0.14 -0.04 3.20 3.31 2dgqA8 HIS 43 HD2 -0.00 -0.05 0.12 -0.04 6.97 6.99 2dgqA8 HIS 43 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.69 2dgqA8 ASP 44 H -0.47 -0.04 -0.37 -0.55 8.40 6.96 2dgqA8 ASP 44 HA -0.22 0.28 0.86 -0.75 4.63 4.79 2dgqA8 ASP 44 HB2 -0.22 0.07 0.16 -0.04 2.71 2.68 2dgqA8 ASP 44 HB3 -0.64 -0.01 -0.03 -0.04 2.70 1.98 2dgqA8 ALA 45 H -0.12 0.35 -0.45 -0.55 8.40 7.63 2dgqA8 ALA 45 HA -0.07 -0.06 0.21 -0.75 4.34 3.68 2dgqA8 ALA 45 HB3 -0.10 0.11 0.04 -0.04 1.41 1.42 2dgqA8 ILE 46 H -0.04 0.23 0.14 -0.55 8.25 8.03 2dgqA8 ILE 46 HA -0.05 0.19 0.77 -0.75 4.18 4.33 2dgqA8 ILE 46 HB -0.00 -0.09 0.07 -0.04 1.89 1.83 2dgqA8 ILE 46 HG12 -0.04 0.18 -0.07 -0.04 1.49 1.51 2dgqA8 ILE 46 HG13 -0.04 -0.10 -0.52 -0.04 1.21 0.50 2dgqA8 ILE 46 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 2dgqA8 ILE 46 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.78 2dgqA8 LYS 47 H -0.05 0.20 0.09 -0.55 8.42 8.11 2dgqA8 LYS 47 HA -0.05 0.20 0.96 -0.75 4.32 4.67 2dgqA8 LYS 47 HB2 -0.10 0.02 0.00 -0.04 1.87 1.75 2dgqA8 LYS 47 HB3 -0.09 -0.09 0.18 -0.04 1.79 1.75 2dgqA8 LYS 47 HG2 -0.03 0.00 -0.22 -0.04 1.46 1.17 2dgqA8 LYS 47 HG3 -0.05 0.06 -0.13 -0.04 1.46 1.29 2dgqA8 LYS 47 HD2 -0.19 0.01 -0.07 -0.04 1.69 1.40 2dgqA8 LYS 47 HD3 -0.30 -0.02 -0.05 -0.04 1.68 1.26 2dgqA8 LYS 47 HE2 -0.77 -0.00 -0.06 -0.04 2.99 2.12 2dgqA8 LYS 47 HE3 -0.91 -0.02 -0.07 -0.04 2.99 1.94 2dgqA8 LEU 48 H -0.03 0.46 0.37 -0.55 8.37 8.62 2dgqA8 LEU 48 HA 0.08 0.06 0.61 -0.75 4.35 4.35 2dgqA8 LEU 48 HB2 -0.11 0.04 0.12 -0.04 1.64 1.65 2dgqA8 LEU 48 HB3 -0.01 -0.01 -0.04 -0.04 1.64 1.53 2dgqA8 LEU 48 HG 0.04 -0.02 -0.10 -0.04 1.64 1.52 2dgqA8 LEU 48 HD13 0.13 -0.00 -0.06 -0.04 0.93 0.96 2dgqA8 LEU 48 HD23 0.03 0.00 -0.31 -0.04 0.89 0.58 2dgqA8 PHE 49 H 0.21 0.65 0.45 -0.55 8.34 9.10 2dgqA8 PHE 49 HA 0.10 0.14 1.15 -0.75 4.62 5.25 2dgqA8 PHE 49 HB2 0.52 0.01 0.03 -0.04 3.15 3.66 2dgqA8 PHE 49 HB3 0.15 0.05 0.20 -0.04 3.06 3.42 2dgqA8 PHE 49 HD2 -0.49 -0.04 -0.08 -0.04 7.28 6.63 2dgqA8 PHE 49 HE2 -0.16 -0.02 -0.10 -0.04 7.38 7.06 2dgqA8 PHE 49 HZ -0.04 0.03 -0.09 -0.04 7.32 7.17 2dgqA8 VAL 50 H -0.47 0.67 0.40 -0.55 8.24 8.29 2dgqA8 VAL 50 HA -0.31 0.43 1.19 -0.75 4.13 4.69 2dgqA8 VAL 50 HB -0.12 -0.01 0.20 -0.04 2.12 2.15 2dgqA8 VAL 50 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.75 2dgqA8 VAL 50 HG23 0.10 0.01 -0.13 -0.04 0.95 0.89 2dgqA8 GLY 51 H -0.31 0.55 0.30 -0.55 8.43 8.41 2dgqA8 GLY 51 HA2 -0.29 0.23 1.09 -0.51 4.01 4.54 2dgqA8 GLY 51 HA3 -0.17 0.02 0.41 -0.51 4.01 3.77 2dgqA8 GLN 52 H -0.13 0.04 -0.12 -0.55 8.47 7.72 2dgqA8 GLN 52 HA -0.05 0.28 0.83 -0.75 4.36 4.67 2dgqA8 GLN 52 HB2 -0.05 -0.26 0.23 -0.04 2.15 2.03 2dgqA8 GLN 52 HB3 -0.05 0.16 0.24 -0.04 2.02 2.33 2dgqA8 GLN 52 HG2 -0.04 -0.04 -0.27 -0.04 2.40 2.01 2dgqA8 GLN 52 HG3 -0.05 0.02 0.15 -0.04 2.39 2.48 2dgqA8 GLN 52 HE21 -0.01 0.02 0.03 -0.04 6.97 6.97 2dgqA8 GLN 52 HE22 -0.01 -0.07 0.04 -0.04 7.69 7.61 2dgqA8 ILE 53 H -0.06 0.37 -0.19 -0.55 8.25 7.82 2dgqA8 ILE 53 HA -0.07 0.20 0.84 -0.75 4.18 4.39 2dgqA8 ILE 53 HB 0.03 -0.08 -0.19 -0.04 1.89 1.60 2dgqA8 ILE 53 HG12 -0.01 0.04 -0.20 -0.04 1.49 1.28 2dgqA8 ILE 53 HG13 -0.05 -0.20 -0.34 -0.04 1.21 0.58 2dgqA8 ILE 53 HG23 -0.07 0.01 -0.18 -0.04 0.93 0.64 2dgqA8 ILE 53 HD13 0.03 -0.02 -0.23 -0.04 0.88 0.62 2dgqA8 PRO 54 HA -0.10 0.12 0.33 -0.51 4.44 4.28 2dgqA8 PRO 54 HB2 -0.08 0.02 0.09 -0.04 2.28 2.26 2dgqA8 PRO 54 HB3 -0.07 0.07 -0.00 -0.04 2.02 1.98 2dgqA8 PRO 54 HG2 -0.09 -0.05 -0.13 -0.04 2.03 1.72 2dgqA8 PRO 54 HG3 -0.06 0.15 -0.10 -0.04 2.03 1.97 2dgqA8 PRO 54 HD2 -0.08 -0.01 0.14 -0.04 3.68 3.69 2dgqA8 PRO 54 HD3 -0.07 0.29 0.04 -0.04 3.65 3.88 2dgqA8 ARG 55 H -0.10 0.17 0.14 -0.55 8.46 8.12 2dgqA8 ARG 55 HA -0.27 0.15 0.87 -0.75 4.34 4.34 2dgqA8 ARG 55 HB2 -0.04 -0.03 0.07 -0.04 1.90 1.85 2dgqA8 ARG 55 HB3 -0.07 0.09 0.07 -0.04 1.80 1.84 2dgqA8 ARG 55 HG2 -0.03 0.02 0.06 -0.04 1.67 1.67 2dgqA8 ARG 55 HG3 -0.05 -0.02 0.20 -0.04 1.67 1.75 2dgqA8 ARG 55 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 2dgqA8 ARG 55 HD3 -0.03 0.03 -0.44 -0.04 3.22 2.74 2dgqA8 GLY 56 H -0.08 0.21 0.14 -0.55 8.43 8.15 2dgqA8 GLY 56 HA2 -0.02 -0.00 0.34 -0.51 4.01 3.82 2dgqA8 GLY 56 HA3 -0.04 0.24 0.88 -0.51 4.01 4.58 2dgqA8 LEU 57 H -0.09 0.16 -0.21 -0.55 8.37 7.69 2dgqA8 LEU 57 HA -0.01 0.17 0.79 -0.75 4.35 4.55 2dgqA8 LEU 57 HB2 -0.05 0.05 -0.10 -0.04 1.64 1.50 2dgqA8 LEU 57 HB3 -0.02 -0.08 0.05 -0.04 1.64 1.55 2dgqA8 LEU 57 HG -0.06 0.01 -0.22 -0.04 1.64 1.33 2dgqA8 LEU 57 HD13 -0.05 0.02 -0.07 -0.04 0.93 0.78 2dgqA8 LEU 57 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 2dgqA8 ASP 58 H 0.02 0.12 0.17 -0.55 8.40 8.16 2dgqA8 ASP 58 HA 0.11 0.30 0.79 -0.75 4.63 5.08 2dgqA8 ASP 58 HB2 0.03 -0.07 0.05 -0.04 2.71 2.69 2dgqA8 ASP 58 HB3 0.05 -0.05 0.18 -0.04 2.70 2.84 2dgqA8 GLU 59 H 0.05 0.28 0.14 -0.55 8.60 8.52 2dgqA8 GLU 59 HA 0.09 0.09 0.33 -0.75 4.29 4.04 2dgqA8 GLU 59 HB2 0.04 0.05 0.05 -0.04 2.09 2.19 2dgqA8 GLU 59 HB3 0.06 0.05 0.05 -0.04 1.99 2.11 2dgqA8 GLU 59 HG2 0.05 -0.01 -0.22 -0.04 2.34 2.12 2dgqA8 GLU 59 HG3 0.04 -0.07 0.04 -0.04 2.34 2.31 2dgqA8 GLN 60 H 0.03 0.02 -0.55 -0.55 8.47 7.43 2dgqA8 GLN 60 HA 0.03 0.17 0.54 -0.75 4.36 4.34 2dgqA8 GLN 60 HB2 0.02 -0.03 0.01 -0.04 2.15 2.10 2dgqA8 GLN 60 HB3 0.01 0.09 0.05 -0.04 2.02 2.12 2dgqA8 GLN 60 HG2 0.02 -0.09 -0.06 -0.04 2.40 2.23 2dgqA8 GLN 60 HG3 0.02 0.05 -0.00 -0.04 2.39 2.41 2dgqA8 GLN 60 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 2dgqA8 GLN 60 HE22 0.01 0.03 0.00 -0.04 7.69 7.70 2dgqA8 ASP 61 H 0.02 0.42 -0.22 -0.55 8.40 8.07 2dgqA8 ASP 61 HA -0.02 0.22 0.76 -0.75 4.63 4.85 2dgqA8 ASP 61 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.70 2dgqA8 ASP 61 HB3 -0.01 0.04 0.12 -0.04 2.70 2.81 2dgqA8 LEU 62 H 0.00 0.15 -0.12 -0.55 8.37 7.85 2dgqA8 LEU 62 HA -0.24 0.16 0.65 -0.75 4.35 4.16 2dgqA8 LEU 62 HB2 0.11 -0.00 -0.02 -0.04 1.64 1.69 2dgqA8 LEU 62 HB3 -0.19 -0.01 -0.04 -0.04 1.64 1.36 2dgqA8 LEU 62 HG -0.01 0.01 -0.17 -0.04 1.64 1.43 2dgqA8 LEU 62 HD13 0.12 -0.01 -0.21 -0.04 0.93 0.79 2dgqA8 LEU 62 HD23 -0.13 0.01 -0.11 -0.04 0.89 0.62 2dgqA8 LYS 63 H 0.03 0.21 -0.21 -0.55 8.42 7.89 2dgqA8 LYS 63 HA 0.24 -0.02 0.31 -0.75 4.32 4.09 2dgqA8 LYS 63 HB2 0.07 0.27 0.20 -0.04 1.87 2.38 2dgqA8 LYS 63 HB3 0.05 0.08 -0.04 -0.04 1.79 1.84 2dgqA8 LYS 63 HG2 0.11 -0.03 -0.04 -0.04 1.46 1.46 2dgqA8 LYS 63 HG3 0.10 -0.05 0.00 -0.04 1.46 1.47 2dgqA8 LYS 63 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 2dgqA8 LYS 63 HD3 0.05 0.03 -0.06 -0.04 1.68 1.66 2dgqA8 LYS 63 HE2 0.05 -0.00 -0.04 -0.04 2.99 2.96 2dgqA8 LYS 63 HE3 0.05 -0.04 -0.05 -0.04 2.99 2.91 2dgqA8 PRO 64 HA 0.01 0.08 0.25 -0.51 4.44 4.27 2dgqA8 PRO 64 HB2 -0.05 0.02 -0.02 -0.04 2.28 2.18 2dgqA8 PRO 64 HB3 -0.02 0.04 0.00 -0.04 2.02 2.00 2dgqA8 PRO 64 HG2 -0.03 0.12 0.01 -0.04 2.03 2.09 2dgqA8 PRO 64 HG3 -0.01 0.05 0.03 -0.04 2.03 2.06 2dgqA8 PRO 64 HD2 -0.05 -0.08 -1.18 -0.04 3.68 2.33 2dgqA8 PRO 64 HD3 0.01 0.19 -0.17 -0.04 3.65 3.63 2dgqA8 LEU 65 H -0.13 0.22 -0.30 -0.55 8.37 7.61 2dgqA8 LEU 65 HA -0.03 0.09 0.38 -0.75 4.35 4.03 2dgqA8 LEU 65 HB2 -0.40 0.07 0.12 -0.04 1.64 1.39 2dgqA8 LEU 65 HB3 -0.09 0.00 -0.05 -0.04 1.64 1.47 2dgqA8 LEU 65 HG -0.11 0.02 0.03 -0.04 1.64 1.54 2dgqA8 LEU 65 HD13 -0.13 -0.00 -0.01 -0.04 0.93 0.75 2dgqA8 LEU 65 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.82 2dgqA8 PHE 66 H -0.28 0.50 -0.09 -0.55 8.34 7.92 2dgqA8 PHE 66 HA 0.39 -0.00 0.36 -0.75 4.62 4.61 2dgqA8 PHE 66 HB2 0.08 0.09 0.05 -0.04 3.15 3.33 2dgqA8 PHE 66 HB3 0.08 -0.08 0.00 -0.04 3.06 3.02 2dgqA8 PHE 66 HD2 0.09 -0.02 -0.18 -0.04 7.28 7.13 2dgqA8 PHE 66 HE2 0.01 -0.03 -0.14 -0.04 7.38 7.17 2dgqA8 PHE 66 HZ -0.03 -0.03 -0.11 -0.04 7.32 7.12 2dgqA8 GLU 67 H 0.18 0.45 -0.60 -0.55 8.60 8.08 2dgqA8 GLU 67 HA 0.21 0.22 0.57 -0.75 4.29 4.54 2dgqA8 GLU 67 HB2 0.08 0.14 0.06 -0.04 2.09 2.33 2dgqA8 GLU 67 HB3 0.07 -0.05 0.03 -0.04 1.99 2.00 2dgqA8 GLU 67 HG2 0.14 -0.10 0.02 -0.04 2.34 2.35 2dgqA8 GLU 67 HG3 0.13 0.05 -0.08 -0.04 2.34 2.39 2dgqA8 GLU 68 H 0.12 0.51 -0.44 -0.55 8.60 8.24 2dgqA8 GLU 68 HA -0.09 0.07 0.52 -0.75 4.29 4.04 2dgqA8 GLU 68 HB2 -0.12 0.02 0.17 -0.04 2.09 2.13 2dgqA8 GLU 68 HB3 -0.48 0.02 0.06 -0.04 1.99 1.56 2dgqA8 GLU 68 HG2 -0.29 -0.04 0.00 -0.04 2.34 1.97 2dgqA8 GLU 68 HG3 -0.35 -0.02 0.08 -0.04 2.34 2.01 2dgqA8 PHE 69 H 0.24 0.18 -0.28 -0.55 8.34 7.93 2dgqA8 PHE 69 HA -0.00 0.18 0.84 -0.75 4.62 4.88 2dgqA8 PHE 69 HB2 -0.03 0.05 0.12 -0.04 3.15 3.24 2dgqA8 PHE 69 HB3 -0.09 -0.12 0.02 -0.04 3.06 2.84 2dgqA8 PHE 69 HD2 0.08 0.02 -0.06 -0.04 7.28 7.28 2dgqA8 PHE 69 HE2 0.05 0.01 -0.14 -0.04 7.38 7.25 2dgqA8 PHE 69 HZ 0.04 0.10 -0.19 -0.04 7.32 7.23 2dgqA8 GLY 70 H 0.24 0.43 0.13 -0.55 8.43 8.68 2dgqA8 GLY 70 HA2 0.06 0.13 0.46 -0.51 4.01 4.16 2dgqA8 GLY 70 HA3 -0.01 -0.11 0.30 -0.51 4.01 3.67 2dgqA8 ARG 71 H 0.11 0.07 0.14 -0.55 8.46 8.23 2dgqA8 ARG 71 HA 0.15 0.10 0.51 -0.75 4.34 4.35 2dgqA8 ARG 71 HB2 0.08 0.04 0.11 -0.04 1.90 2.09 2dgqA8 ARG 71 HB3 0.11 -0.08 0.13 -0.04 1.80 1.92 2dgqA8 ARG 71 HG2 0.08 0.06 -0.16 -0.04 1.67 1.60 2dgqA8 ARG 71 HG3 0.08 -0.01 0.06 -0.04 1.67 1.75 2dgqA8 ARG 71 HD2 0.03 0.01 -0.03 -0.04 3.22 3.19 2dgqA8 ARG 71 HD3 0.04 -0.00 -0.00 -0.04 3.22 3.22 2dgqA8 ILE 72 H 0.15 0.14 0.17 -0.55 8.25 8.15 2dgqA8 ILE 72 HA 0.07 0.06 0.61 -0.75 4.18 4.17 2dgqA8 ILE 72 HB 0.06 0.01 0.02 -0.04 1.89 1.94 2dgqA8 ILE 72 HG12 -0.05 -0.02 -0.10 -0.04 1.49 1.27 2dgqA8 ILE 72 HG13 0.22 0.13 -0.11 -0.04 1.21 1.41 2dgqA8 ILE 72 HG23 -0.08 -0.03 -0.09 -0.04 0.93 0.69 2dgqA8 ILE 72 HD13 0.23 0.04 -0.04 -0.04 0.88 1.07 2dgqA8 TYR 73 H 0.08 0.63 0.45 -0.55 8.29 8.90 2dgqA8 TYR 73 HA 0.02 0.15 0.79 -0.75 4.56 4.77 2dgqA8 TYR 73 HB2 0.03 -0.11 -0.17 -0.04 3.06 2.77 2dgqA8 TYR 73 HB3 -0.02 0.11 -0.21 -0.04 2.98 2.83 2dgqA8 TYR 73 HD2 0.01 0.03 -0.43 -0.04 7.15 6.71 2dgqA8 TYR 73 HE2 0.01 0.02 -0.25 -0.04 6.85 6.58 2dgqA8 GLU 74 H 0.07 0.22 0.22 -0.55 8.60 8.56 2dgqA8 GLU 74 HA 0.05 0.07 0.44 -0.75 4.29 4.09 2dgqA8 GLU 74 HB2 0.26 0.24 -0.03 -0.04 2.09 2.51 2dgqA8 GLU 74 HB3 0.17 -0.07 -0.10 -0.04 1.99 1.95 2dgqA8 GLU 74 HG2 0.08 -0.01 -0.12 -0.04 2.34 2.25 2dgqA8 GLU 74 HG3 0.06 -0.01 -0.30 -0.04 2.34 2.05 2dgqA8 LEU 75 H 0.03 0.23 0.12 -0.55 8.37 8.20 2dgqA8 LEU 75 HA -0.01 0.33 1.04 -0.75 4.35 4.95 2dgqA8 LEU 75 HB2 0.02 -0.02 -0.13 -0.04 1.64 1.47 2dgqA8 LEU 75 HB3 0.05 -0.02 0.10 -0.04 1.64 1.73 2dgqA8 LEU 75 HG 0.08 -0.08 -0.21 -0.04 1.64 1.39 2dgqA8 LEU 75 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.78 2dgqA8 LEU 75 HD23 0.26 0.01 -0.08 -0.04 0.89 1.04 2dgqA8 THR 76 H 0.06 0.59 0.25 -0.55 8.28 8.63 2dgqA8 THR 76 HA 0.04 0.16 0.99 -0.75 4.39 4.83 2dgqA8 THR 76 HB 0.14 0.01 0.09 -0.04 4.32 4.52 2dgqA8 THR 76 HG23 0.09 0.01 -0.11 -0.04 1.22 1.17 2dgqA8 VAL 77 H -0.00 0.19 0.20 -0.55 8.24 8.07 2dgqA8 VAL 77 HA -0.06 0.17 1.12 -0.75 4.13 4.60 2dgqA8 VAL 77 HB -0.12 -0.02 0.12 -0.04 2.12 2.07 2dgqA8 VAL 77 HG13 -0.46 0.05 -0.02 -0.04 0.97 0.49 2dgqA8 VAL 77 HG23 0.03 -0.04 -0.09 -0.04 0.95 0.80 2dgqA8 LEU 78 H -0.12 0.67 0.28 -0.55 8.37 8.65 2dgqA8 LEU 78 HA -0.02 0.11 0.68 -0.75 4.35 4.37 2dgqA8 LEU 78 HB2 -0.06 -0.04 0.08 -0.04 1.64 1.58 2dgqA8 LEU 78 HB3 -0.01 0.02 -0.05 -0.04 1.64 1.57 2dgqA8 LEU 78 HG -0.13 -0.05 -0.15 -0.04 1.64 1.27 2dgqA8 LEU 78 HD13 -0.22 -0.00 -0.11 -0.04 0.93 0.56 2dgqA8 LEU 78 HD23 0.17 0.02 -0.05 -0.04 0.89 0.99 2dgqA8 LYS 79 H -0.03 0.27 0.25 -0.55 8.42 8.36 2dgqA8 LYS 79 HA -0.05 -0.13 1.03 -0.75 4.32 4.42 2dgqA8 LYS 79 HB2 -0.04 0.04 0.01 -0.04 1.87 1.83 2dgqA8 LYS 79 HB3 -0.04 0.13 -0.16 -0.04 1.79 1.67 2dgqA8 LYS 79 HG2 -0.30 -0.03 -0.23 -0.04 1.46 0.86 2dgqA8 LYS 79 HG3 -0.16 0.04 -0.40 -0.04 1.46 0.90 2dgqA8 LYS 79 HD2 -0.05 0.07 -0.11 -0.04 1.69 1.55 2dgqA8 LYS 79 HD3 -0.07 -0.03 -0.24 -0.04 1.68 1.30 2dgqA8 LYS 79 HE2 -0.15 -0.03 -0.05 -0.04 2.99 2.72 2dgqA8 LYS 79 HE3 -0.14 -0.02 -0.08 -0.04 2.99 2.72 2dgqA8 ASP 80 H 0.00 0.43 0.22 -0.55 8.40 8.51 2dgqA8 ASP 80 HA 0.01 0.11 0.41 -0.75 4.63 4.41 2dgqA8 ASP 80 HB2 0.02 0.17 0.17 -0.04 2.71 3.02 2dgqA8 ASP 80 HB3 0.01 -0.37 0.10 -0.04 2.70 2.40 2dgqA8 ARG 81 H 0.01 0.01 0.25 -0.55 8.46 8.18 2dgqA8 ARG 81 HA 0.01 0.32 0.94 -0.75 4.34 4.85 2dgqA8 ARG 81 HB2 0.01 0.07 0.05 -0.04 1.90 1.98 2dgqA8 ARG 81 HB3 0.01 0.08 0.04 -0.04 1.80 1.89 2dgqA8 ARG 81 HG2 0.01 -0.06 0.16 -0.04 1.67 1.73 2dgqA8 ARG 81 HG3 0.01 -0.00 0.05 -0.04 1.67 1.69 2dgqA8 ARG 81 HD2 0.01 0.04 0.02 -0.04 3.22 3.25 2dgqA8 ARG 81 HD3 0.01 0.01 0.03 -0.04 3.22 3.22 2dgqA8 LEU 82 H 0.01 -0.05 0.20 -0.55 8.37 7.98 2dgqA8 LEU 82 HA 0.01 0.21 0.55 -0.75 4.35 4.37 2dgqA8 LEU 82 HB2 0.01 -0.10 0.16 -0.04 1.64 1.67 2dgqA8 LEU 82 HB3 0.01 0.08 0.02 -0.04 1.64 1.71 2dgqA8 LEU 82 HG 0.01 -0.05 0.03 -0.04 1.64 1.58 2dgqA8 LEU 82 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 2dgqA8 LEU 82 HD23 0.01 0.03 0.02 -0.04 0.89 0.91 2dgqA8 THR 83 H 0.01 -0.17 -0.05 -0.55 8.28 7.52 2dgqA8 THR 83 HA 0.01 0.29 0.77 -0.75 4.39 4.70 2dgqA8 THR 83 HB 0.01 0.07 -0.01 -0.04 4.32 4.36 2dgqA8 THR 83 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 2dgqA8 GLY 84 H 0.01 -0.21 -0.39 -0.55 8.43 7.29 2dgqA8 GLY 84 HA2 0.00 0.31 0.12 -0.51 4.01 3.93 2dgqA8 GLY 84 HA3 0.01 0.15 0.32 -0.51 4.01 3.97 2dgqA8 LEU 85 H 0.02 -0.15 -0.29 -0.55 8.37 7.40 2dgqA8 LEU 85 HA 0.03 0.23 0.64 -0.75 4.35 4.50 2dgqA8 LEU 85 HB2 0.03 -0.07 -0.08 -0.04 1.64 1.48 2dgqA8 LEU 85 HB3 0.04 0.04 0.02 -0.04 1.64 1.70 2dgqA8 LEU 85 HG 0.02 -0.02 -0.25 -0.04 1.64 1.34 2dgqA8 LEU 85 HD13 0.02 0.01 -0.04 -0.04 0.93 0.87 2dgqA8 LEU 85 HD23 0.02 0.03 -0.06 -0.04 0.89 0.84 2dgqA8 HIS 86 H 0.12 0.16 0.10 -0.55 8.41 8.25 2dgqA8 HIS 86 HA 0.00 0.08 0.57 -0.75 4.63 4.53 2dgqA8 HIS 86 HB2 -0.00 -0.01 0.15 -0.04 3.26 3.37 2dgqA8 HIS 86 HB3 -0.00 0.01 0.19 -0.04 3.20 3.35 2dgqA8 HIS 86 HD2 -0.00 0.02 0.08 -0.04 6.97 7.01 2dgqA8 HIS 86 HE1 -0.03 -0.11 0.02 -0.04 7.75 7.58 2dgqA8 LYS 87 H 0.02 0.24 0.45 -0.55 8.42 8.58 2dgqA8 LYS 87 HA 0.07 -0.00 0.33 -0.75 4.32 3.96 2dgqA8 LYS 87 HB2 0.02 0.18 0.03 -0.04 1.87 2.06 2dgqA8 LYS 87 HB3 0.05 0.04 -0.10 -0.04 1.79 1.74 2dgqA8 LYS 87 HG2 0.03 0.02 -0.03 -0.04 1.46 1.44 2dgqA8 LYS 87 HG3 0.02 -0.13 0.05 -0.04 1.46 1.36 2dgqA8 LYS 87 HD2 0.01 -0.04 -0.50 -0.04 1.69 1.13 2dgqA8 LYS 87 HD3 0.00 -0.02 -0.58 -0.04 1.68 1.04 2dgqA8 LYS 87 HE2 0.04 0.04 -0.14 -0.04 2.99 2.88 2dgqA8 LYS 87 HE3 0.03 -0.01 -0.10 -0.04 2.99 2.87 2dgqA8 GLY 88 H 0.28 0.04 0.02 -0.55 8.43 8.22 2dgqA8 GLY 88 HA2 0.08 0.27 0.29 -0.51 4.01 4.14 2dgqA8 GLY 88 HA3 0.05 0.21 0.96 -0.51 4.01 4.72 2dgqA8 CYS 89 H 0.13 0.11 0.30 -0.55 8.50 8.49 2dgqA8 CYS 89 HA -0.14 0.21 0.77 -0.75 4.58 4.67 2dgqA8 CYS 89 HB2 -0.01 -0.13 -0.00 -0.04 2.97 2.79 2dgqA8 CYS 89 HB3 -0.16 0.08 0.19 -0.04 2.97 3.03 2dgqA8 ALA 90 H -0.36 0.61 0.39 -0.55 8.40 8.49 2dgqA8 ALA 90 HA -0.15 0.06 0.87 -0.75 4.34 4.36 2dgqA8 ALA 90 HB3 0.00 -0.03 -0.17 -0.04 1.41 1.18 2dgqA8 PHE 91 H 0.01 0.52 0.33 -0.55 8.34 8.66 2dgqA8 PHE 91 HA 0.05 0.16 1.03 -0.75 4.62 5.10 2dgqA8 PHE 91 HB2 0.02 -0.06 0.19 -0.04 3.15 3.26 2dgqA8 PHE 91 HB3 0.01 0.07 -0.01 -0.04 3.06 3.09 2dgqA8 PHE 91 HD2 0.13 0.07 -0.02 -0.04 7.28 7.42 2dgqA8 PHE 91 HE2 -0.03 0.01 -0.05 -0.04 7.38 7.27 2dgqA8 PHE 91 HZ -0.11 0.02 -0.05 -0.04 7.32 7.14 2dgqA8 LEU 92 H 0.01 0.61 0.32 -0.55 8.37 8.76 2dgqA8 LEU 92 HA -0.22 0.19 1.02 -0.75 4.35 4.58 2dgqA8 LEU 92 HB2 -0.80 -0.01 -0.05 -0.04 1.64 0.73 2dgqA8 LEU 92 HB3 -0.46 -0.03 0.05 -0.04 1.64 1.16 2dgqA8 LEU 92 HG -0.87 -0.04 -0.35 -0.04 1.64 0.33 2dgqA8 LEU 92 HD13 -0.83 0.01 -0.04 -0.04 0.93 0.04 2dgqA8 LEU 92 HD23 -1.24 0.00 -0.11 -0.04 0.89 -0.49 2dgqA8 THR 93 H -0.21 0.50 0.33 -0.55 8.28 8.35 2dgqA8 THR 93 HA -0.12 0.19 1.11 -0.75 4.39 4.82 2dgqA8 THR 93 HB 0.00 -0.05 0.13 -0.04 4.32 4.36 2dgqA8 THR 93 HG23 -0.20 0.01 -0.15 -0.04 1.22 0.84 2dgqA8 TYR 94 H 0.00 0.31 0.22 -0.55 8.29 8.28 2dgqA8 TYR 94 HA 0.05 0.10 0.87 -0.75 4.56 4.82 2dgqA8 TYR 94 HB2 -0.03 0.06 0.11 -0.04 3.06 3.17 2dgqA8 TYR 94 HB3 0.02 -0.12 -0.01 -0.04 2.98 2.82 2dgqA8 TYR 94 HD2 -0.00 0.11 -0.16 -0.04 7.15 7.06 2dgqA8 TYR 94 HE2 0.03 0.20 -0.16 -0.04 6.85 6.88 2dgqA8 CYS 95 H 0.28 0.34 0.19 -0.55 8.50 8.77 2dgqA8 CYS 95 HA 0.21 0.06 0.44 -0.75 4.58 4.53 2dgqA8 CYS 95 HB2 0.15 -0.11 0.14 -0.04 2.97 3.11 2dgqA8 CYS 95 HB3 0.16 0.27 0.19 -0.04 2.97 3.56 2dgqA8 ALA 96 H 0.11 0.03 -0.14 -0.55 8.40 7.86 2dgqA8 ALA 96 HA 0.03 0.23 0.85 -0.75 4.34 4.69 2dgqA8 ALA 96 HB3 0.02 -0.02 0.06 -0.04 1.41 1.42 2dgqA8 ARG 97 H -0.01 0.15 0.14 -0.55 8.46 8.19 2dgqA8 ARG 97 HA -0.01 0.21 0.67 -0.75 4.34 4.46 2dgqA8 ARG 97 HB2 -0.03 0.09 0.02 -0.04 1.90 1.93 2dgqA8 ARG 97 HB3 -0.05 0.13 -0.02 -0.04 1.80 1.83 2dgqA8 ARG 97 HG2 -0.02 -0.19 0.10 -0.04 1.67 1.52 2dgqA8 ARG 97 HG3 -0.03 0.10 -0.01 -0.04 1.67 1.69 2dgqA8 ARG 97 HD2 -0.02 -0.09 0.07 -0.04 3.22 3.14 2dgqA8 ARG 97 HD3 -0.00 0.01 0.07 -0.04 3.22 3.25 2dgqA8 ASP 98 H -0.02 0.04 0.06 -0.55 8.40 7.93 2dgqA8 ASP 98 HA -0.04 0.15 0.43 -0.75 4.63 4.42 2dgqA8 ASP 98 HB2 -0.02 0.01 0.14 -0.04 2.71 2.81 2dgqA8 ASP 98 HB3 -0.03 0.00 0.07 -0.04 2.70 2.70 2dgqA8 SER 99 H -0.09 0.07 -0.16 -0.55 8.46 7.73 2dgqA8 SER 99 HA -0.22 0.12 0.21 -0.75 4.49 3.84 2dgqA8 SER 99 HB2 -0.37 -0.01 -0.11 -0.04 3.95 3.42 2dgqA8 SER 99 HB3 -0.89 0.09 -0.11 -0.04 3.93 2.99 2dgqA8 ALA 100 H -0.12 0.08 -0.91 -0.55 8.40 6.91 2dgqA8 ALA 100 HA 0.11 0.03 0.37 -0.75 4.34 4.10 2dgqA8 ALA 100 HB3 0.07 0.06 0.06 -0.04 1.41 1.57 2dgqA8 LEU 101 H -0.06 0.39 0.06 -0.55 8.37 8.21 2dgqA8 LEU 101 HA -0.05 0.02 0.41 -0.75 4.35 3.98 2dgqA8 LEU 101 HB2 -0.05 0.01 0.17 -0.04 1.64 1.73 2dgqA8 LEU 101 HB3 -0.04 0.00 0.05 -0.04 1.64 1.62 2dgqA8 LEU 101 HG -0.04 0.19 0.15 -0.04 1.64 1.90 2dgqA8 LEU 101 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 2dgqA8 LEU 101 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.84 2dgqA8 LYS 102 H -0.10 0.54 -0.19 -0.55 8.42 8.12 2dgqA8 LYS 102 HA -0.06 0.07 0.33 -0.75 4.32 3.91 2dgqA8 LYS 102 HB2 -0.09 -0.01 0.04 -0.04 1.87 1.76 2dgqA8 LYS 102 HB3 0.07 0.06 -0.06 -0.04 1.79 1.82 2dgqA8 LYS 102 HG2 0.03 0.04 -0.04 -0.04 1.46 1.45 2dgqA8 LYS 102 HG3 -0.02 -0.05 -0.06 -0.04 1.46 1.29 2dgqA8 LYS 102 HD2 0.08 0.09 -0.05 -0.04 1.69 1.77 2dgqA8 LYS 102 HD3 0.03 0.01 -0.05 -0.04 1.68 1.63 2dgqA8 LYS 102 HE2 -0.03 -0.07 -0.31 -0.04 2.99 2.54 2dgqA8 LYS 102 HE3 -0.04 -0.04 -0.30 -0.04 2.99 2.56 2dgqA8 ALA 103 H -0.41 0.45 -0.02 -0.55 8.40 7.87 2dgqA8 ALA 103 HA -2.13 0.05 0.28 -0.75 4.34 1.78 2dgqA8 ALA 103 HB3 -0.28 0.03 0.06 -0.04 1.41 1.18 2dgqA8 GLN 104 H -0.16 0.54 -0.49 -0.55 8.47 7.81 2dgqA8 GLN 104 HA -0.00 -0.06 0.41 -0.75 4.36 3.95 2dgqA8 GLN 104 HB2 -0.02 -0.05 0.04 -0.04 2.15 2.09 2dgqA8 GLN 104 HB3 -0.06 0.05 0.24 -0.04 2.02 2.22 2dgqA8 GLN 104 HG2 -0.06 0.04 -0.23 -0.04 2.40 2.11 2dgqA8 GLN 104 HG3 -0.04 -0.08 -0.10 -0.04 2.39 2.13 2dgqA8 GLN 104 HE21 -0.02 -0.04 -0.13 -0.04 6.97 6.73 2dgqA8 GLN 104 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.57 2dgqA8 SER 105 H -0.07 0.69 0.12 -0.55 8.46 8.65 2dgqA8 SER 105 HA 0.03 0.07 0.52 -0.75 4.49 4.35 2dgqA8 SER 105 HB2 -0.02 0.11 0.14 -0.04 3.95 4.13 2dgqA8 SER 105 HB3 0.01 -0.03 0.15 -0.04 3.93 4.01 2dgqA8 ALA 106 H -0.13 0.14 -0.83 -0.55 8.40 7.03 2dgqA8 ALA 106 HA 0.06 0.12 0.71 -0.75 4.34 4.48 2dgqA8 ALA 106 HB3 -0.06 -0.08 -0.07 -0.04 1.41 1.16 2dgqA8 LEU 107 H -0.04 0.32 -0.11 -0.55 8.37 8.00 2dgqA8 LEU 107 HA 0.09 0.07 0.89 -0.75 4.35 4.65 2dgqA8 LEU 107 HB2 0.06 0.13 0.16 -0.04 1.64 1.96 2dgqA8 LEU 107 HB3 0.09 -0.17 -0.01 -0.04 1.64 1.52 2dgqA8 LEU 107 HG -0.08 0.06 -0.07 -0.04 1.64 1.50 2dgqA8 LEU 107 HD13 0.26 -0.06 -0.12 -0.04 0.93 0.97 2dgqA8 LEU 107 HD23 0.25 -0.02 -0.07 -0.04 0.89 1.01 2dgqA8 HIS 108 H 0.12 0.65 0.27 -0.55 8.41 8.90 2dgqA8 HIS 108 HA 0.01 -0.09 0.57 -0.75 4.63 4.36 2dgqA8 HIS 108 HB2 0.01 0.16 0.31 -0.04 3.26 3.70 2dgqA8 HIS 108 HB3 0.00 0.00 0.21 -0.04 3.20 3.37 2dgqA8 HIS 108 HD2 0.01 0.02 -0.06 -0.04 6.97 6.89 2dgqA8 HIS 108 HE1 0.04 -0.05 -0.07 -0.04 7.75 7.62 2dgqA8 GLU 109 H -0.20 0.69 0.48 -0.55 8.60 9.02 2dgqA8 GLU 109 HA -0.11 -0.05 0.35 -0.75 4.29 3.73 2dgqA8 GLU 109 HB2 -0.07 0.21 0.02 -0.04 2.09 2.21 2dgqA8 GLU 109 HB3 -0.07 -0.04 0.20 -0.04 1.99 2.03 2dgqA8 GLU 109 HG2 -0.31 0.00 -0.02 -0.04 2.34 1.98 2dgqA8 GLU 109 HG3 -0.67 -0.05 -0.21 -0.04 2.34 1.37 2dgqA8 GLN 110 H -0.01 0.34 0.01 -0.55 8.47 8.26 2dgqA8 GLN 110 HA 0.01 0.15 0.87 -0.75 4.36 4.64 2dgqA8 GLN 110 HB2 0.05 0.04 -0.66 -0.04 2.15 1.54 2dgqA8 GLN 110 HB3 0.06 0.02 0.01 -0.04 2.02 2.07 2dgqA8 GLN 110 HG2 0.06 -0.11 -0.02 -0.04 2.40 2.29 2dgqA8 GLN 110 HG3 0.04 -0.06 0.06 -0.04 2.39 2.38 2dgqA8 GLN 110 HE21 0.05 0.04 -0.23 -0.04 6.97 6.79 2dgqA8 GLN 110 HE22 0.05 0.16 0.17 -0.04 7.69 8.03 2dgqA8 LYS 111 H 0.02 0.22 0.30 -0.55 8.42 8.40 2dgqA8 LYS 111 HA 0.01 0.22 0.85 -0.75 4.32 4.64 2dgqA8 LYS 111 HB2 0.05 0.07 0.12 -0.04 1.87 2.07 2dgqA8 LYS 111 HB3 0.01 -0.08 0.03 -0.04 1.79 1.71 2dgqA8 LYS 111 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 2dgqA8 LYS 111 HG3 -0.01 -0.10 0.02 -0.04 1.46 1.33 2dgqA8 LYS 111 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2dgqA8 LYS 111 HD3 0.02 0.11 0.02 -0.04 1.68 1.79 2dgqA8 LYS 111 HE2 0.08 0.00 -0.02 -0.04 2.99 3.01 2dgqA8 LYS 111 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 2dgqA8 THR 112 H -0.01 0.18 0.06 -0.55 8.28 7.96 2dgqA8 THR 112 HA -0.02 0.12 0.88 -0.75 4.39 4.62 2dgqA8 THR 112 HB -0.01 -0.07 0.10 -0.04 4.32 4.29 2dgqA8 THR 112 HG23 -0.02 0.04 -0.15 -0.04 1.22 1.05 2dgqA8 LEU 113 H -0.03 0.12 0.01 -0.55 8.37 7.92 2dgqA8 LEU 113 HA -0.04 0.02 0.35 -0.75 4.35 3.93 2dgqA8 LEU 113 HB2 -0.04 0.07 0.06 -0.04 1.64 1.68 2dgqA8 LEU 113 HB3 -0.05 0.06 0.01 -0.04 1.64 1.62 2dgqA8 LEU 113 HG -0.05 -0.07 0.01 -0.04 1.64 1.50 2dgqA8 LEU 113 HD13 -0.06 0.00 0.03 -0.04 0.93 0.86 2dgqA8 LEU 113 HD23 -0.07 -0.01 -0.00 -0.04 0.89 0.77 2dgqA8 PRO 114 HA -0.02 0.07 0.49 -0.51 4.44 4.46 2dgqA8 PRO 114 HB2 -0.03 0.02 0.02 -0.04 2.28 2.25 2dgqA8 PRO 114 HB3 -0.02 0.04 0.12 -0.04 2.02 2.11 2dgqA8 PRO 114 HG2 -0.04 0.01 0.12 -0.04 2.03 2.09 2dgqA8 PRO 114 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 2dgqA8 PRO 114 HD2 -0.04 0.05 0.19 -0.04 3.68 3.84 2dgqA8 PRO 114 HD3 -0.03 0.15 0.19 -0.04 3.65 3.91 2dgqA8 GLY 115 H -0.02 0.20 0.17 -0.55 8.43 8.23 2dgqA8 GLY 115 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 2dgqA8 GLY 115 HA3 -0.03 0.16 0.70 -0.51 4.01 4.33 2dgqA8 MET 116 H -0.03 0.38 -0.28 -0.55 8.47 7.99 2dgqA8 MET 116 HA -0.03 0.08 0.94 -0.75 4.52 4.75 2dgqA8 MET 116 HB2 -0.03 0.07 -0.01 -0.04 2.15 2.14 2dgqA8 MET 116 HB3 -0.03 0.16 0.02 -0.04 2.03 2.14 2dgqA8 MET 116 HG2 -0.04 -0.04 -0.38 -0.04 2.63 2.13 2dgqA8 MET 116 HG3 -0.04 0.08 -0.12 -0.04 2.56 2.44 2dgqA8 MET 116 HE3 -0.04 0.01 -0.26 -0.04 2.10 1.76 2dgqA8 ASN 117 H -0.02 0.16 0.08 -0.55 8.53 8.21 2dgqA8 ASN 117 HA -0.02 0.04 0.34 -0.75 4.76 4.37 2dgqA8 ASN 117 HB2 -0.01 0.01 0.02 -0.04 2.88 2.86 2dgqA8 ASN 117 HB3 -0.01 -0.01 0.09 -0.04 2.79 2.81 2dgqA8 ASN 117 HD21 -0.01 0.01 0.07 -0.04 7.03 7.06 2dgqA8 ASN 117 HD22 -0.01 0.01 0.06 -0.04 7.74 7.76 2dgqA8 ARG 118 H -0.02 -0.05 -0.28 -0.55 8.46 7.56 2dgqA8 ARG 118 HA -0.02 0.17 0.79 -0.75 4.34 4.53 2dgqA8 ARG 118 HB2 -0.02 -0.07 0.05 -0.04 1.90 1.82 2dgqA8 ARG 118 HB3 -0.03 0.09 0.04 -0.04 1.80 1.86 2dgqA8 ARG 118 HG2 -0.01 -0.10 -0.13 -0.04 1.67 1.38 2dgqA8 ARG 118 HG3 -0.01 -0.03 -0.01 -0.04 1.67 1.58 2dgqA8 ARG 118 HD2 -0.02 0.10 0.02 -0.04 3.22 3.28 2dgqA8 ARG 118 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.09 2dgqA8 PRO 119 HA -0.03 0.15 0.58 -0.51 4.44 4.63 2dgqA8 PRO 119 HB2 -0.06 -0.08 0.16 -0.04 2.28 2.26 2dgqA8 PRO 119 HB3 -0.03 0.08 -0.05 -0.04 2.02 1.98 2dgqA8 PRO 119 HG2 -0.08 -0.03 -0.02 -0.04 2.03 1.86 2dgqA8 PRO 119 HG3 -0.05 0.08 0.03 -0.04 2.03 2.05 2dgqA8 PRO 119 HD2 -0.04 0.02 0.18 -0.04 3.68 3.80 2dgqA8 PRO 119 HD3 -0.03 0.18 0.17 -0.04 3.65 3.94 2dgqA8 ILE 120 H -0.04 0.47 0.33 -0.55 8.25 8.46 2dgqA8 ILE 120 HA -0.04 0.14 0.76 -0.75 4.18 4.29 2dgqA8 ILE 120 HB -0.03 0.02 0.03 -0.04 1.89 1.87 2dgqA8 ILE 120 HG12 0.03 -0.04 -0.55 -0.04 1.49 0.89 2dgqA8 ILE 120 HG13 -0.01 -0.09 -0.05 -0.04 1.21 1.02 2dgqA8 ILE 120 HG23 0.00 0.05 0.11 -0.04 0.93 1.06 2dgqA8 ILE 120 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.75 2dgqA8 GLN 121 H -0.04 0.13 0.13 -0.55 8.47 8.14 2dgqA8 GLN 121 HA -0.11 0.14 0.98 -0.75 4.36 4.62 2dgqA8 GLN 121 HB2 -0.02 0.00 0.06 -0.04 2.15 2.16 2dgqA8 GLN 121 HB3 0.09 0.01 -0.04 -0.04 2.02 2.05 2dgqA8 GLN 121 HG2 -0.00 0.01 -0.05 -0.04 2.40 2.32 2dgqA8 GLN 121 HG3 -0.27 0.03 -0.04 -0.04 2.39 2.07 2dgqA8 GLN 121 HE21 -0.18 0.03 -0.64 -0.04 6.97 6.13 2dgqA8 GLN 121 HE22 -0.08 0.20 -0.42 -0.04 7.69 7.35 2dgqA8 VAL 122 H 0.54 0.25 0.18 -0.55 8.24 8.66 2dgqA8 VAL 122 HA 0.06 0.37 1.06 -0.75 4.13 4.87 2dgqA8 VAL 122 HB 0.12 0.07 0.11 -0.04 2.12 2.38 2dgqA8 VAL 122 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 2dgqA8 VAL 122 HG23 0.12 0.02 -0.32 -0.04 0.95 0.73 2dgqA8 LYS 123 H 0.14 0.53 0.35 -0.55 8.42 8.89 2dgqA8 LYS 123 HA -0.03 0.24 0.85 -0.75 4.32 4.62 2dgqA8 LYS 123 HB2 0.03 0.07 -0.04 -0.04 1.87 1.90 2dgqA8 LYS 123 HB3 0.01 0.04 -0.12 -0.04 1.79 1.68 2dgqA8 LYS 123 HG2 0.32 0.03 0.02 -0.04 1.46 1.78 2dgqA8 LYS 123 HG3 0.24 -0.04 -0.15 -0.04 1.46 1.47 2dgqA8 LYS 123 HD2 0.10 0.03 -0.11 -0.04 1.69 1.67 2dgqA8 LYS 123 HD3 0.15 0.01 -0.11 -0.04 1.68 1.69 2dgqA8 LYS 123 HE2 0.35 -0.01 -0.09 -0.04 2.99 3.20 2dgqA8 LYS 123 HE3 0.36 -0.03 -0.08 -0.04 2.99 3.20 2dgqA8 PRO 124 HA 0.04 0.01 0.31 -0.51 4.44 4.28 2dgqA8 PRO 124 HB2 -0.01 0.21 0.09 -0.04 2.28 2.53 2dgqA8 PRO 124 HB3 -0.01 -0.02 0.04 -0.04 2.02 1.99 2dgqA8 PRO 124 HG2 -0.01 0.05 0.05 -0.04 2.03 2.07 2dgqA8 PRO 124 HG3 -0.03 0.04 0.06 -0.04 2.03 2.07 2dgqA8 PRO 124 HD2 -0.03 0.11 0.15 -0.04 3.68 3.88 2dgqA8 PRO 124 HD3 -0.04 0.15 0.14 -0.04 3.65 3.86 2dgqA8 ALA 125 H 0.13 0.28 0.49 -0.55 8.40 8.76 2dgqA8 ALA 125 HA 0.04 -0.03 0.27 -0.75 4.34 3.87 2dgqA8 ALA 125 HB3 0.08 0.02 0.04 -0.04 1.41 1.50 2dgqA8 ALA 126 H -0.02 0.10 -0.28 -0.55 8.40 7.66 2dgqA8 ALA 126 HA -0.06 0.03 0.60 -0.75 4.34 4.16 2dgqA8 ALA 126 HB3 -0.06 -0.03 0.11 -0.04 1.41 1.39 2dgqA8 SER 127 H -0.04 0.13 0.28 -0.55 8.46 8.28 2dgqA8 SER 127 HA -0.03 0.20 0.86 -0.75 4.49 4.78 2dgqA8 SER 127 HB2 -0.02 0.13 0.01 -0.04 3.95 4.02 2dgqA8 SER 127 HB3 -0.02 -0.05 -0.01 -0.04 3.93 3.81 2dgqA8 GLU 128 H -0.02 0.18 0.06 -0.55 8.60 8.28 2dgqA8 GLU 128 HA -0.02 0.05 0.57 -0.75 4.29 4.13 2dgqA8 GLU 128 HB2 -0.03 0.13 -0.31 -0.04 2.09 1.84 2dgqA8 GLU 128 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.96 2dgqA8 GLU 128 HG2 -0.02 -0.03 -0.05 -0.04 2.34 2.20 2dgqA8 GLU 128 HG3 -0.02 -0.00 -0.12 -0.04 2.34 2.16 2dgqA8 GLY 129 H -0.02 0.24 0.15 -0.55 8.43 8.26 2dgqA8 GLY 129 HA2 -0.01 0.16 0.80 -0.51 4.01 4.45 2dgqA8 GLY 129 HA3 -0.01 0.05 0.28 -0.51 4.01 3.82 2dgqA8 ARG 130 H -0.01 0.15 0.17 -0.55 8.46 8.21 2dgqA8 ARG 130 HA -0.01 0.17 0.80 -0.75 4.34 4.54 2dgqA8 ARG 130 HB2 -0.01 0.02 0.03 -0.04 1.90 1.90 2dgqA8 ARG 130 HB3 -0.01 0.02 0.04 -0.04 1.80 1.81 2dgqA8 ARG 130 HG2 -0.01 -0.05 0.15 -0.04 1.67 1.72 2dgqA8 ARG 130 HG3 -0.01 -0.02 -0.10 -0.04 1.67 1.50 2dgqA8 ARG 130 HD2 -0.00 0.06 -0.01 -0.04 3.22 3.23 2dgqA8 ARG 130 HD3 -0.01 -0.00 0.02 -0.04 3.22 3.19 2dgqA8 GLY 131 H -0.01 0.25 0.13 -0.55 8.43 8.25 2dgqA8 GLY 131 HA2 -0.01 0.13 0.88 -0.51 4.01 4.51 2dgqA8 GLY 131 HA3 -0.01 0.07 0.25 -0.51 4.01 3.81 2dgqA8 GLU 132 H -0.00 0.17 0.10 -0.55 8.60 8.32 2dgqA8 GLU 132 HA -0.00 0.06 0.30 -0.75 4.29 3.88 2dgqA8 GLU 132 HB2 -0.00 -0.05 -0.13 -0.04 2.09 1.87 2dgqA8 GLU 132 HB3 -0.00 0.16 0.17 -0.04 1.99 2.27 2dgqA8 GLU 132 HG2 -0.00 0.00 0.07 -0.04 2.34 2.37 2dgqA8 GLU 132 HG3 -0.00 -0.02 0.13 -0.04 2.34 2.41 2dgqA8 SER 133 H -0.00 0.06 -0.33 -0.55 8.46 7.65 2dgqA8 SER 133 HA -0.00 0.17 0.84 -0.75 4.49 4.75 2dgqA8 SER 133 HB2 -0.00 0.02 0.04 -0.04 3.95 3.96 2dgqA8 SER 133 HB3 -0.00 -0.00 -0.10 -0.04 3.93 3.79 2dgqA8 GLY 134 H -0.00 0.19 -0.11 -0.55 8.43 7.95 2dgqA8 GLY 134 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.78 2dgqA8 GLY 134 HA3 -0.00 0.12 0.45 -0.51 4.01 4.07 2dgqA8 PRO 135 HA -0.00 0.01 0.41 -0.51 4.44 4.35 2dgqA8 PRO 135 HB2 -0.00 0.13 0.03 -0.04 2.28 2.40 2dgqA8 PRO 135 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.07 2dgqA8 PRO 135 HG2 -0.00 0.06 0.03 -0.04 2.03 2.08 2dgqA8 PRO 135 HG3 -0.00 0.02 0.07 -0.04 2.03 2.07 2dgqA8 PRO 135 HD2 -0.00 0.12 0.21 -0.04 3.68 3.96 2dgqA8 PRO 135 HD3 -0.00 0.08 0.16 -0.04 3.65 3.85 2dgqA8 SER 136 H -0.00 0.04 0.11 -0.55 8.46 8.06 2dgqA8 SER 136 HA -0.00 0.15 0.48 -0.75 4.49 4.37 2dgqA8 SER 136 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.98 2dgqA8 SER 136 HB3 -0.00 0.03 -0.09 -0.04 3.93 3.83 2dgqA8 SER 137 H -0.00 0.11 0.10 -0.55 8.46 8.13 2dgqA8 SER 137 HA -0.00 0.01 0.41 -0.75 4.49 4.16 2dgqA8 SER 137 HB2 -0.00 -0.00 0.12 -0.04 3.95 4.03 2dgqA8 SER 137 HB3 -0.00 -0.02 0.20 -0.04 3.93 4.07 2dgqA8 GLY 138 H -0.00 0.16 0.19 -0.55 8.43 8.23 2dgqA8 GLY 138 HA2 -0.00 0.08 0.16 -0.51 4.01 3.74 2dgqA8 GLY 138 HA3 -0.00 0.03 0.19 -0.51 4.01 3.73