============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 29 1.000 13.373 5.304 71.879 -99.200 -91.000 PHE 59 1.000 2.079 34.140 54.829 -99.200 -91.000 PHE 66 1.000 2.507 28.455 30.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dd3A1 MET 1 HA 0.00 -0.08 0.18 -0.75 4.52 3.87 1dd3A1 MET 1 HB2 0.01 0.01 -0.02 -0.04 2.15 2.10 1dd3A1 MET 1 HB3 0.01 -0.02 -0.08 -0.04 2.03 1.90 1dd3A1 MET 1 HG2 0.00 -0.03 -0.00 -0.04 2.63 2.56 1dd3A1 MET 1 HG3 0.01 0.02 0.01 -0.04 2.56 2.55 1dd3A1 MET 1 HE3 0.00 -0.03 -0.20 -0.04 2.10 1.83 1dd3A1 THR 2 H 0.00 0.05 0.10 -0.55 8.28 7.89 1dd3A1 THR 2 HA 0.00 0.21 0.60 -0.75 4.39 4.46 1dd3A1 THR 2 HB 0.00 -0.10 0.12 -0.04 4.32 4.30 1dd3A1 THR 2 HG23 0.00 -0.09 0.12 -0.04 1.22 1.21 1dd3A1 ILE 3 H 0.00 0.22 0.20 -0.55 8.25 8.13 1dd3A1 ILE 3 HA 0.01 0.18 0.52 -0.75 4.18 4.13 1dd3A1 ILE 3 HB 0.00 -0.05 0.16 -0.04 1.89 1.97 1dd3A1 ILE 3 HG12 0.00 0.06 0.06 -0.04 1.49 1.57 1dd3A1 ILE 3 HG13 0.00 -0.01 0.11 -0.04 1.21 1.28 1dd3A1 ILE 3 HG23 0.00 0.02 -0.09 -0.04 0.93 0.82 1dd3A1 ILE 3 HD13 0.00 0.02 0.04 -0.04 0.88 0.90 1dd3A1 ASP 4 H 0.00 0.12 0.01 -0.55 8.40 7.99 1dd3A1 ASP 4 HA 0.00 0.13 0.36 -0.75 4.63 4.38 1dd3A1 ASP 4 HB2 0.00 -0.06 0.10 -0.04 2.71 2.70 1dd3A1 ASP 4 HB3 0.00 0.08 -0.03 -0.04 2.70 2.72 1dd3A1 GLU 5 H 0.00 -0.10 -0.76 -0.55 8.60 7.20 1dd3A1 GLU 5 HA 0.00 0.11 0.40 -0.75 4.29 4.05 1dd3A1 GLU 5 HB2 0.00 -0.12 0.11 -0.04 2.09 2.04 1dd3A1 GLU 5 HB3 0.00 0.28 0.12 -0.04 1.99 2.35 1dd3A1 GLU 5 HG2 0.00 0.09 -0.05 -0.04 2.34 2.34 1dd3A1 GLU 5 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 1dd3A1 ILE 6 H 0.01 0.70 -0.02 -0.55 8.25 8.38 1dd3A1 ILE 6 HA 0.01 0.04 0.44 -0.75 4.18 3.91 1dd3A1 ILE 6 HB 0.01 0.03 0.21 -0.04 1.89 2.10 1dd3A1 ILE 6 HG12 0.01 -0.03 -0.01 -0.04 1.49 1.42 1dd3A1 ILE 6 HG13 0.01 0.27 -0.06 -0.04 1.21 1.39 1dd3A1 ILE 6 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1dd3A1 ILE 6 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 1dd3A1 ILE 7 H 0.01 0.72 -0.20 -0.55 8.25 8.23 1dd3A1 ILE 7 HA 0.01 0.02 0.33 -0.75 4.18 3.78 1dd3A1 ILE 7 HB 0.00 0.07 0.09 -0.04 1.89 2.01 1dd3A1 ILE 7 HG12 0.01 -0.03 -0.01 -0.04 1.49 1.42 1dd3A1 ILE 7 HG13 0.00 0.28 -0.00 -0.04 1.21 1.45 1dd3A1 ILE 7 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 1dd3A1 ILE 7 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 1dd3A1 GLU 8 H 0.00 0.35 -0.31 -0.55 8.60 8.09 1dd3A1 GLU 8 HA 0.00 0.03 0.41 -0.75 4.29 3.98 1dd3A1 GLU 8 HB2 0.00 0.03 0.13 -0.04 2.09 2.20 1dd3A1 GLU 8 HB3 0.00 0.08 0.14 -0.04 1.99 2.17 1dd3A1 GLU 8 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 1dd3A1 GLU 8 HG3 0.00 0.01 -0.22 -0.04 2.34 2.09 1dd3A1 ALA 9 H 0.00 0.43 -0.30 -0.55 8.40 7.99 1dd3A1 ALA 9 HA 0.00 0.04 0.44 -0.75 4.34 4.07 1dd3A1 ALA 9 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1dd3A1 ILE 10 H 0.00 0.49 -0.13 -0.55 8.25 8.07 1dd3A1 ILE 10 HA 0.00 -0.02 0.38 -0.75 4.18 3.79 1dd3A1 ILE 10 HB 0.00 0.13 0.14 -0.04 1.89 2.12 1dd3A1 ILE 10 HG12 0.01 -0.06 0.01 -0.04 1.49 1.40 1dd3A1 ILE 10 HG13 0.01 0.09 0.06 -0.04 1.21 1.33 1dd3A1 ILE 10 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 1dd3A1 ILE 10 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 1dd3A1 GLU 11 H 0.00 0.42 -0.27 -0.55 8.60 8.21 1dd3A1 GLU 11 HA -0.00 0.03 0.44 -0.75 4.29 4.01 1dd3A1 GLU 11 HB2 -0.00 0.12 0.05 -0.04 2.09 2.22 1dd3A1 GLU 11 HB3 -0.00 -0.06 0.11 -0.04 1.99 2.00 1dd3A1 GLU 11 HG2 0.00 -0.08 0.03 -0.04 2.34 2.25 1dd3A1 GLU 11 HG3 0.00 0.48 0.14 -0.04 2.34 2.92 1dd3A1 LYS 12 H -0.00 0.30 -0.70 -0.55 8.42 7.47 1dd3A1 LYS 12 HA -0.00 0.11 0.78 -0.75 4.32 4.46 1dd3A1 LYS 12 HB2 -0.00 0.15 0.16 -0.04 1.87 2.15 1dd3A1 LYS 12 HB3 -0.00 -0.12 0.11 -0.04 1.79 1.74 1dd3A1 LYS 12 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.37 1dd3A1 LYS 12 HG3 -0.00 0.19 0.01 -0.04 1.46 1.63 1dd3A1 LYS 12 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 1dd3A1 LYS 12 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.63 1dd3A1 LYS 12 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1dd3A1 LYS 12 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 1dd3A1 LEU 13 H -0.00 0.35 -0.28 -0.55 8.37 7.89 1dd3A1 LEU 13 HA -0.00 0.02 0.56 -0.75 4.35 4.17 1dd3A1 LEU 13 HB2 -0.00 0.16 0.08 -0.04 1.64 1.84 1dd3A1 LEU 13 HB3 -0.00 -0.20 0.06 -0.04 1.64 1.46 1dd3A1 LEU 13 HG -0.00 0.18 0.06 -0.04 1.64 1.84 1dd3A1 LEU 13 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.77 1dd3A1 LEU 13 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.76 1dd3A1 THR 14 H -0.00 0.01 0.19 -0.55 8.28 7.93 1dd3A1 THR 14 HA -0.01 0.28 0.63 -0.75 4.39 4.54 1dd3A1 THR 14 HB -0.00 -0.05 0.17 -0.04 4.32 4.39 1dd3A1 THR 14 HG23 -0.00 0.06 0.06 -0.04 1.22 1.30 1dd3A1 VAL 15 H -0.01 0.24 0.14 -0.55 8.24 8.06 1dd3A1 VAL 15 HA -0.00 0.11 0.42 -0.75 4.13 3.90 1dd3A1 VAL 15 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 1dd3A1 VAL 15 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 1dd3A1 VAL 15 HG23 -0.01 0.06 -0.01 -0.04 0.95 0.96 1dd3A1 SER 16 H -0.00 0.10 -0.16 -0.55 8.46 7.85 1dd3A1 SER 16 HA -0.00 0.11 0.38 -0.75 4.49 4.23 1dd3A1 SER 16 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.95 1dd3A1 SER 16 HB3 -0.00 0.05 -0.02 -0.04 3.93 3.92 1dd3A1 GLU 17 H -0.00 0.04 -0.29 -0.55 8.60 7.80 1dd3A1 GLU 17 HA -0.01 0.08 0.46 -0.75 4.29 4.07 1dd3A1 GLU 17 HB2 -0.00 -0.00 0.19 -0.04 2.09 2.23 1dd3A1 GLU 17 HB3 -0.00 0.07 0.02 -0.04 1.99 2.04 1dd3A1 GLU 17 HG2 -0.00 0.06 0.03 -0.04 2.34 2.38 1dd3A1 GLU 17 HG3 -0.00 -0.09 0.07 -0.04 2.34 2.29 1dd3A1 LEU 18 H -0.00 0.63 -0.11 -0.55 8.37 8.34 1dd3A1 LEU 18 HA -0.00 0.03 0.39 -0.75 4.35 4.01 1dd3A1 LEU 18 HB2 -0.00 0.09 0.12 -0.04 1.64 1.81 1dd3A1 LEU 18 HB3 -0.00 -0.03 -0.06 -0.04 1.64 1.51 1dd3A1 LEU 18 HG -0.00 -0.03 -0.05 -0.04 1.64 1.53 1dd3A1 LEU 18 HD13 -0.00 0.02 -0.22 -0.04 0.93 0.69 1dd3A1 LEU 18 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 1dd3A1 ALA 19 H -0.00 0.57 -0.18 -0.55 8.40 8.24 1dd3A1 ALA 19 HA -0.00 0.01 0.39 -0.75 4.34 3.98 1dd3A1 ALA 19 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 1dd3A1 GLU 20 H -0.01 0.55 -0.15 -0.55 8.60 8.44 1dd3A1 GLU 20 HA -0.01 0.01 0.49 -0.75 4.29 4.03 1dd3A1 GLU 20 HB2 -0.01 0.08 0.12 -0.04 2.09 2.24 1dd3A1 GLU 20 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.93 1dd3A1 GLU 20 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 1dd3A1 GLU 20 HG3 -0.01 0.31 0.14 -0.04 2.34 2.74 1dd3A1 LEU 21 H -0.01 0.59 -0.20 -0.55 8.37 8.20 1dd3A1 LEU 21 HA -0.03 -0.00 0.46 -0.75 4.35 4.03 1dd3A1 LEU 21 HB2 -0.01 0.07 0.10 -0.04 1.64 1.76 1dd3A1 LEU 21 HB3 -0.01 0.11 0.20 -0.04 1.64 1.89 1dd3A1 LEU 21 HG -0.01 -0.04 0.02 -0.04 1.64 1.56 1dd3A1 LEU 21 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.85 1dd3A1 LEU 21 HD23 0.00 -0.01 -0.25 -0.04 0.89 0.59 1dd3A1 VAL 22 H -0.01 0.74 0.00 -0.55 8.24 8.43 1dd3A1 VAL 22 HA -0.00 -0.00 0.39 -0.75 4.13 3.76 1dd3A1 VAL 22 HB -0.00 0.11 0.15 -0.04 2.12 2.34 1dd3A1 VAL 22 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.76 1dd3A1 VAL 22 HG23 0.00 0.03 -0.04 -0.04 0.95 0.90 1dd3A1 LYS 23 H -0.02 0.56 -0.16 -0.55 8.42 8.24 1dd3A1 LYS 23 HA -0.02 -0.03 0.36 -0.75 4.32 3.87 1dd3A1 LYS 23 HB2 -0.01 0.13 0.15 -0.04 1.87 2.09 1dd3A1 LYS 23 HB3 -0.02 0.08 0.10 -0.04 1.79 1.91 1dd3A1 LYS 23 HG2 -0.02 -0.07 0.06 -0.04 1.46 1.40 1dd3A1 LYS 23 HG3 -0.01 0.01 0.01 -0.04 1.46 1.42 1dd3A1 LYS 23 HD2 -0.02 0.04 -0.10 -0.04 1.69 1.57 1dd3A1 LYS 23 HD3 -0.03 -0.07 -0.20 -0.04 1.68 1.34 1dd3A1 LYS 23 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1dd3A1 LYS 23 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 1dd3A1 LYS 24 H -0.05 0.55 -0.24 -0.55 8.42 8.12 1dd3A1 LYS 24 HA -0.07 0.01 0.44 -0.75 4.32 3.94 1dd3A1 LYS 24 HB2 -0.07 0.16 0.20 -0.04 1.87 2.12 1dd3A1 LYS 24 HB3 -0.10 -0.06 0.00 -0.04 1.79 1.59 1dd3A1 LYS 24 HG2 -0.05 -0.07 0.04 -0.04 1.46 1.35 1dd3A1 LYS 24 HG3 -0.04 0.19 0.11 -0.04 1.46 1.68 1dd3A1 LYS 24 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.58 1dd3A1 LYS 24 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.56 1dd3A1 LYS 24 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1dd3A1 LYS 24 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1dd3A1 LEU 25 H -0.09 0.57 -0.12 -0.55 8.37 8.18 1dd3A1 LEU 25 HA -0.48 0.02 0.48 -0.75 4.35 3.61 1dd3A1 LEU 25 HB2 -0.03 0.19 0.19 -0.04 1.64 1.95 1dd3A1 LEU 25 HB3 0.02 -0.08 0.04 -0.04 1.64 1.57 1dd3A1 LEU 25 HG -0.06 0.14 0.06 -0.04 1.64 1.74 1dd3A1 LEU 25 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.92 1dd3A1 LEU 25 HD23 -0.10 -0.02 0.01 -0.04 0.89 0.75 1dd3A1 GLU 26 H -0.05 0.53 -0.22 -0.55 8.60 8.31 1dd3A1 GLU 26 HA 0.02 0.01 0.26 -0.75 4.29 3.82 1dd3A1 GLU 26 HB2 -0.02 0.16 0.12 -0.04 2.09 2.31 1dd3A1 GLU 26 HB3 -0.00 -0.08 -0.11 -0.04 1.99 1.76 1dd3A1 GLU 26 HG2 0.02 -0.08 -0.14 -0.04 2.34 2.11 1dd3A1 GLU 26 HG3 0.00 0.15 -0.09 -0.04 2.34 2.36 1dd3A1 ASP 27 H -0.06 0.64 -0.06 -0.55 8.40 8.37 1dd3A1 ASP 27 HA -0.02 -0.01 0.41 -0.75 4.63 4.25 1dd3A1 ASP 27 HB2 -0.07 0.08 0.09 -0.04 2.71 2.77 1dd3A1 ASP 27 HB3 -0.04 -0.05 0.03 -0.04 2.70 2.61 1dd3A1 LYS 28 H -0.19 0.49 -0.30 -0.55 8.42 7.87 1dd3A1 LYS 28 HA -0.10 0.05 0.60 -0.75 4.32 4.12 1dd3A1 LYS 28 HB2 -0.31 0.04 0.11 -0.04 1.87 1.67 1dd3A1 LYS 28 HB3 -0.87 -0.03 0.22 -0.04 1.79 1.07 1dd3A1 LYS 28 HG2 -0.42 -0.05 -0.01 -0.04 1.46 0.94 1dd3A1 LYS 28 HG3 -0.39 -0.01 -0.11 -0.04 1.46 0.92 1dd3A1 LYS 28 HD2 -0.02 0.03 0.08 -0.04 1.69 1.73 1dd3A1 LYS 28 HD3 -0.10 -0.01 0.02 -0.04 1.68 1.56 1dd3A1 LYS 28 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 1dd3A1 LYS 28 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.90 1dd3A1 PHE 29 H -0.20 1.01 0.18 -0.55 8.34 8.78 1dd3A1 PHE 29 HA -0.00 0.15 0.74 -0.75 4.62 4.76 1dd3A1 PHE 29 HB2 -0.00 0.07 0.00 -0.04 3.15 3.18 1dd3A1 PHE 29 HB3 -0.00 -0.13 0.03 -0.04 3.06 2.92 1dd3A1 PHE 29 HD2 -0.00 0.06 -0.19 -0.04 7.28 7.10 1dd3A1 PHE 29 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 1dd3A1 PHE 29 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 1dd3A1 GLY 30 H 0.07 0.55 -0.01 -0.55 8.43 8.49 1dd3A1 GLY 30 HA2 0.04 0.11 0.41 -0.51 4.01 4.06 1dd3A1 GLY 30 HA3 0.06 0.11 0.81 -0.51 4.01 4.48 1dd3A1 VAL 31 H 0.03 0.20 0.16 -0.55 8.24 8.08 1dd3A1 VAL 31 HA 0.03 0.08 0.33 -0.75 4.13 3.82 1dd3A1 VAL 31 HB 0.02 0.03 0.06 -0.04 2.12 2.19 1dd3A1 VAL 31 HG13 0.01 0.02 0.05 -0.04 0.97 1.01 1dd3A1 VAL 31 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 1dd3A1 THR 32 H 0.03 0.09 -0.26 -0.55 8.28 7.59 1dd3A1 THR 32 HA 0.02 0.15 0.56 -0.75 4.39 4.36 1dd3A1 THR 32 HB 0.02 0.02 0.08 -0.04 4.32 4.40 1dd3A1 THR 32 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 1dd3A1 ALA 33 H 0.05 0.20 -0.11 -0.55 8.40 7.98 1dd3A1 ALA 33 HA 0.00 0.11 0.60 -0.75 4.34 4.30 1dd3A1 ALA 33 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 1dd3A1 ALA 34 H 0.09 0.46 -0.25 -0.55 8.40 8.16 1dd3A1 ALA 34 HA 0.16 0.10 0.53 -0.75 4.34 4.38 1dd3A1 ALA 34 HB3 0.09 0.02 -0.20 -0.04 1.41 1.29 1dd3A1 ALA 35 H 0.04 0.20 -0.59 -0.55 8.40 7.50 1dd3A1 ALA 35 HA 0.02 -0.04 0.33 -0.75 4.34 3.90 1dd3A1 ALA 35 HB3 0.02 0.10 0.12 -0.04 1.41 1.60 1dd3A1 PRO 36 HA 0.01 0.03 0.41 -0.51 4.44 4.38 1dd3A1 PRO 36 HB2 0.02 0.03 0.03 -0.04 2.28 2.32 1dd3A1 PRO 36 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 1dd3A1 PRO 36 HG2 0.00 0.08 0.05 -0.04 2.03 2.12 1dd3A1 PRO 36 HG3 0.01 0.00 0.04 -0.04 2.03 2.04 1dd3A1 PRO 36 HD2 0.03 0.37 -0.41 -0.04 3.68 3.63 1dd3A1 PRO 36 HD3 0.02 0.20 -0.05 -0.04 3.65 3.78 1dd3A1 VAL 37 H 0.04 0.32 -0.20 -0.55 8.24 7.85 1dd3A1 VAL 37 HA 0.02 0.03 0.44 -0.75 4.13 3.88 1dd3A1 VAL 37 HB 0.05 0.13 0.10 -0.04 2.12 2.37 1dd3A1 VAL 37 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 1dd3A1 VAL 37 HG23 0.06 -0.00 0.00 -0.04 0.95 0.97 1dd3A1 ALA 38 H 0.03 0.49 -0.13 -0.55 8.40 8.24 1dd3A1 ALA 38 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 1dd3A1 ALA 38 HB3 0.01 0.02 0.06 -0.04 1.41 1.47 1dd3A1 VAL 39 H 0.01 0.69 -0.03 -0.55 8.24 8.36 1dd3A1 VAL 39 HA 0.01 0.03 0.45 -0.75 4.13 3.86 1dd3A1 VAL 39 HB 0.01 -0.03 0.03 -0.04 2.12 2.08 1dd3A1 VAL 39 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 1dd3A1 VAL 39 HG23 0.01 0.06 0.07 -0.04 0.95 1.05 1dd3A1 ALA 40 H 0.01 0.53 -0.10 -0.55 8.40 8.30 1dd3A1 ALA 40 HA 0.01 0.04 0.46 -0.75 4.34 4.09 1dd3A1 ALA 40 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1dd3A1 ALA 41 H 0.01 0.47 -0.32 -0.55 8.40 8.02 1dd3A1 ALA 41 HA 0.00 0.09 0.75 -0.75 4.34 4.43 1dd3A1 ALA 41 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 1dd3A1 ALA 42 H 0.00 0.43 -0.09 -0.55 8.40 8.20 1dd3A1 ALA 42 HA 0.00 -0.03 0.37 -0.75 4.34 3.93 1dd3A1 ALA 42 HB3 0.00 0.05 0.11 -0.04 1.41 1.54 1dd3A1 PRO 43 HA -0.00 0.03 0.48 -0.51 4.44 4.44 1dd3A1 PRO 43 HB2 0.00 0.08 -0.04 -0.04 2.28 2.28 1dd3A1 PRO 43 HB3 -0.00 0.00 0.06 -0.04 2.02 2.04 1dd3A1 PRO 43 HG2 0.00 0.08 0.04 -0.04 2.03 2.11 1dd3A1 PRO 43 HG3 0.00 -0.00 0.04 -0.04 2.03 2.02 1dd3A1 PRO 43 HD2 0.00 0.26 -0.47 -0.04 3.68 3.43 1dd3A1 PRO 43 HD3 0.00 0.27 0.04 -0.04 3.65 3.92 1dd3A1 VAL 44 H 0.00 0.31 -0.33 -0.55 8.24 7.68 1dd3A1 VAL 44 HA -0.00 0.03 0.41 -0.75 4.13 3.81 1dd3A1 VAL 44 HB 0.00 0.14 0.15 -0.04 2.12 2.36 1dd3A1 VAL 44 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.78 1dd3A1 VAL 44 HG23 0.00 0.02 0.08 -0.04 0.95 1.01 1dd3A1 ALA 45 H -0.00 0.56 -0.09 -0.55 8.40 8.32 1dd3A1 ALA 45 HA -0.00 0.03 0.46 -0.75 4.34 4.07 1dd3A1 ALA 45 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 1dd3A1 GLY 46 H -0.00 0.76 -0.02 -0.55 8.43 8.62 1dd3A1 GLY 46 HA2 -0.01 -0.02 0.45 -0.51 4.01 3.93 1dd3A1 GLY 46 HA3 -0.00 0.08 0.34 -0.51 4.01 3.92 1dd3A1 ALA 47 H -0.00 0.66 -0.20 -0.55 8.40 8.30 1dd3A1 ALA 47 HA -0.01 -0.01 0.45 -0.75 4.34 4.01 1dd3A1 ALA 47 HB3 -0.01 0.05 0.12 -0.04 1.41 1.54 1dd3A1 ALA 48 H -0.01 0.37 -0.28 -0.55 8.40 7.94 1dd3A1 ALA 48 HA -0.01 0.07 0.56 -0.75 4.34 4.21 1dd3A1 ALA 48 HB3 -0.01 0.02 0.12 -0.04 1.41 1.51 1dd3A1 ALA 49 H -0.01 0.63 -0.10 -0.55 8.40 8.38 1dd3A1 ALA 49 HA -0.02 -0.04 0.49 -0.75 4.34 4.01 1dd3A1 ALA 49 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1dd3A1 GLY 50 H -0.02 0.54 -0.14 -0.55 8.43 8.27 1dd3A1 GLY 50 HA2 -0.02 0.01 0.47 -0.51 4.01 3.96 1dd3A1 GLY 50 HA3 -0.02 0.08 0.30 -0.51 4.01 3.87 1dd3A1 ALA 51 H -0.02 0.45 -0.25 -0.55 8.40 8.03 1dd3A1 ALA 51 HA -0.03 0.02 0.46 -0.75 4.34 4.04 1dd3A1 ALA 51 HB3 -0.02 0.04 0.15 -0.04 1.41 1.54 1dd3A1 ALA 52 H -0.04 0.61 -0.14 -0.55 8.40 8.29 1dd3A1 ALA 52 HA -0.06 -0.00 0.37 -0.75 4.34 3.89 1dd3A1 ALA 52 HB3 -0.05 0.02 0.07 -0.04 1.41 1.40 1dd3A1 GLN 53 H -0.07 0.41 -0.29 -0.55 8.47 7.98 1dd3A1 GLN 53 HA -0.17 0.15 0.49 -0.75 4.36 4.08 1dd3A1 GLN 53 HB2 -0.06 -0.05 0.09 -0.04 2.15 2.09 1dd3A1 GLN 53 HB3 -0.05 0.17 0.20 -0.04 2.02 2.29 1dd3A1 GLN 53 HG2 -0.03 -0.02 -0.01 -0.04 2.40 2.30 1dd3A1 GLN 53 HG3 -0.05 0.03 -0.19 -0.04 2.39 2.14 1dd3A1 GLN 53 HE21 -0.00 -0.17 0.08 -0.04 6.97 6.83 1dd3A1 GLN 53 HE22 -0.02 0.06 0.00 -0.04 7.69 7.69 1dd3A1 GLU 54 H -0.06 0.48 -0.12 -0.55 8.60 8.36 1dd3A1 GLU 54 HA -0.05 0.02 0.45 -0.75 4.29 3.96 1dd3A1 GLU 54 HB2 -0.04 0.10 0.16 -0.04 2.09 2.28 1dd3A1 GLU 54 HB3 -0.03 -0.05 0.06 -0.04 1.99 1.93 1dd3A1 GLU 54 HG2 -0.03 -0.07 0.05 -0.04 2.34 2.26 1dd3A1 GLU 54 HG3 -0.03 0.27 0.11 -0.04 2.34 2.65 1dd3A1 GLU 55 H -0.08 0.46 -0.17 -0.55 8.60 8.26 1dd3A1 GLU 55 HA -0.04 0.12 0.71 -0.75 4.29 4.33 1dd3A1 GLU 55 HB2 -0.06 -0.01 0.07 -0.04 2.09 2.05 1dd3A1 GLU 55 HB3 -0.04 -0.05 0.14 -0.04 1.99 2.00 1dd3A1 GLU 55 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 1dd3A1 GLU 55 HG3 -0.03 0.02 -0.03 -0.04 2.34 2.26 1dd3A1 LYS 56 H -0.17 0.34 -0.46 -0.55 8.42 7.58 1dd3A1 LYS 56 HA -0.54 0.14 0.37 -0.75 4.32 3.53 1dd3A1 LYS 56 HB2 -0.04 0.12 -0.36 -0.04 1.87 1.55 1dd3A1 LYS 56 HB3 0.02 -0.08 0.25 -0.04 1.79 1.94 1dd3A1 LYS 56 HG2 0.09 -0.06 0.01 -0.04 1.46 1.46 1dd3A1 LYS 56 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.41 1dd3A1 LYS 56 HD2 -0.07 0.02 0.06 -0.04 1.69 1.66 1dd3A1 LYS 56 HD3 -0.07 0.03 -0.24 -0.04 1.68 1.36 1dd3A1 LYS 56 HE2 0.03 -0.06 -0.00 -0.04 2.99 2.91 1dd3A1 LYS 56 HE3 0.01 -0.06 0.03 -0.04 2.99 2.93 1dd3A1 THR 57 H -0.20 0.43 -0.04 -0.55 8.28 7.93 1dd3A1 THR 57 HA -0.02 0.14 0.75 -0.75 4.39 4.50 1dd3A1 THR 57 HB -0.02 -0.06 0.13 -0.04 4.32 4.33 1dd3A1 THR 57 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.06 1dd3A1 GLU 58 H -0.42 0.35 -0.04 -0.55 8.60 7.94 1dd3A1 GLU 58 HA -0.00 0.16 0.60 -0.75 4.29 4.29 1dd3A1 GLU 58 HB2 -0.11 -0.07 -0.21 -0.04 2.09 1.65 1dd3A1 GLU 58 HB3 -0.04 -0.09 -0.09 -0.04 1.99 1.73 1dd3A1 GLU 58 HG2 0.00 0.11 -0.04 -0.04 2.34 2.37 1dd3A1 GLU 58 HG3 -0.04 -0.08 -0.43 -0.04 2.34 1.75 1dd3A1 PHE 59 H 0.21 0.71 0.16 -0.55 8.34 8.87 1dd3A1 PHE 59 HA 0.00 0.28 1.10 -0.75 4.62 5.24 1dd3A1 PHE 59 HB2 0.00 -0.13 -0.21 -0.04 3.15 2.77 1dd3A1 PHE 59 HB3 0.00 0.24 0.01 -0.04 3.06 3.27 1dd3A1 PHE 59 HD2 0.00 0.03 -0.16 -0.04 7.28 7.11 1dd3A1 PHE 59 HE2 0.00 -0.01 -0.12 -0.04 7.38 7.22 1dd3A1 PHE 59 HZ 0.00 0.12 0.02 -0.04 7.32 7.42 1dd3A1 ASP 60 H 0.12 0.44 0.28 -0.55 8.40 8.69 1dd3A1 ASP 60 HA 0.06 0.22 1.17 -0.75 4.63 5.32 1dd3A1 ASP 60 HB2 0.03 0.10 0.05 -0.04 2.71 2.85 1dd3A1 ASP 60 HB3 0.02 -0.10 0.02 -0.04 2.70 2.60 1dd3A1 VAL 61 H 0.04 0.73 0.39 -0.55 8.24 8.85 1dd3A1 VAL 61 HA 0.04 0.18 0.91 -0.75 4.13 4.51 1dd3A1 VAL 61 HB 0.03 -0.14 0.20 -0.04 2.12 2.17 1dd3A1 VAL 61 HG13 0.02 0.00 -0.21 -0.04 0.97 0.75 1dd3A1 VAL 61 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 1dd3A1 VAL 62 H 0.03 0.73 0.34 -0.55 8.24 8.79 1dd3A1 VAL 62 HA 0.03 0.23 0.96 -0.75 4.13 4.59 1dd3A1 VAL 62 HB 0.03 -0.03 0.07 -0.04 2.12 2.15 1dd3A1 VAL 62 HG13 0.02 0.01 -0.27 -0.04 0.97 0.69 1dd3A1 VAL 62 HG23 0.03 -0.01 -0.22 -0.04 0.95 0.71 1dd3A1 LEU 63 H 0.03 0.70 0.26 -0.55 8.37 8.82 1dd3A1 LEU 63 HA 0.04 0.07 0.76 -0.75 4.35 4.46 1dd3A1 LEU 63 HB2 0.05 0.00 0.08 -0.04 1.64 1.73 1dd3A1 LEU 63 HB3 0.06 0.05 0.19 -0.04 1.64 1.89 1dd3A1 LEU 63 HG 0.10 -0.14 -0.19 -0.04 1.64 1.37 1dd3A1 LEU 63 HD13 0.07 0.02 -0.05 -0.04 0.93 0.93 1dd3A1 LEU 63 HD23 0.15 0.02 -0.05 -0.04 0.89 0.97 1dd3A1 LYS 64 H 0.02 0.91 0.59 -0.55 8.42 9.38 1dd3A1 LYS 64 HA 0.01 0.06 0.76 -0.75 4.32 4.40 1dd3A1 LYS 64 HB2 0.00 0.09 -0.01 -0.04 1.87 1.91 1dd3A1 LYS 64 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.75 1dd3A1 LYS 64 HG2 0.00 0.02 -0.05 -0.04 1.46 1.39 1dd3A1 LYS 64 HG3 0.01 -0.01 -0.16 -0.04 1.46 1.26 1dd3A1 LYS 64 HD2 0.01 -0.02 -0.37 -0.04 1.69 1.26 1dd3A1 LYS 64 HD3 0.00 -0.02 -0.23 -0.04 1.68 1.38 1dd3A1 LYS 64 HE2 0.01 0.00 -0.07 -0.04 2.99 2.89 1dd3A1 LYS 64 HE3 0.00 0.00 -0.08 -0.04 2.99 2.87 1dd3A1 SER 65 H 0.02 0.31 0.23 -0.55 8.46 8.48 1dd3A1 SER 65 HA -0.12 0.10 0.39 -0.75 4.49 4.11 1dd3A1 SER 65 HB2 -0.09 0.32 0.07 -0.04 3.95 4.21 1dd3A1 SER 65 HB3 -0.05 -0.05 -0.12 -0.04 3.93 3.66 1dd3A1 PHE 66 H -0.54 0.11 0.19 -0.55 8.34 7.55 1dd3A1 PHE 66 HA 0.00 0.17 0.77 -0.75 4.62 4.80 1dd3A1 PHE 66 HB2 0.00 -0.00 -0.12 -0.04 3.15 2.99 1dd3A1 PHE 66 HB3 0.00 0.04 -0.10 -0.04 3.06 2.96 1dd3A1 PHE 66 HD2 0.00 0.03 -0.27 -0.04 7.28 7.00 1dd3A1 PHE 66 HE2 0.00 0.05 -0.02 -0.04 7.38 7.37 1dd3A1 PHE 66 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1dd3A1 GLY 67 H -0.39 -0.07 0.13 -0.55 8.43 7.55 1dd3A1 GLY 67 HA2 -0.13 0.06 0.33 -0.51 4.01 3.76 1dd3A1 GLY 67 HA3 -0.01 0.14 0.48 -0.51 4.01 4.10 1dd3A1 GLN 68 H 0.03 0.21 0.23 -0.55 8.47 8.39 1dd3A1 GLN 68 HA 0.08 0.12 0.61 -0.75 4.36 4.41 1dd3A1 GLN 68 HB2 0.04 0.01 0.14 -0.04 2.15 2.29 1dd3A1 GLN 68 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 1dd3A1 GLN 68 HG2 0.03 0.01 0.16 -0.04 2.40 2.56 1dd3A1 GLN 68 HG3 0.02 0.03 0.03 -0.04 2.39 2.43 1dd3A1 GLN 68 HE21 0.00 0.01 0.04 -0.04 6.97 6.98 1dd3A1 GLN 68 HE22 0.01 0.06 0.06 -0.04 7.69 7.77 1dd3A1 ASN 69 H 0.13 0.34 -0.20 -0.55 8.53 8.25 1dd3A1 ASN 69 HA 0.06 0.14 0.92 -0.75 4.76 5.12 1dd3A1 ASN 69 HB2 0.07 0.14 0.27 -0.04 2.88 3.33 1dd3A1 ASN 69 HB3 0.05 -0.06 0.34 -0.04 2.79 3.08 1dd3A1 ASN 69 HD21 0.03 0.00 -0.03 -0.04 7.03 6.98 1dd3A1 ASN 69 HD22 0.04 -0.13 -0.11 -0.04 7.74 7.51 1dd3A1 LYS 70 H 0.17 0.29 -0.45 -0.55 8.42 7.88 1dd3A1 LYS 70 HA -0.43 0.06 0.25 -0.75 4.32 3.44 1dd3A1 LYS 70 HB2 -0.04 0.11 0.03 -0.04 1.87 1.92 1dd3A1 LYS 70 HB3 -0.10 -0.04 0.05 -0.04 1.79 1.66 1dd3A1 LYS 70 HG2 -0.37 -0.03 -0.18 -0.04 1.46 0.84 1dd3A1 LYS 70 HG3 -1.28 0.00 -0.03 -0.04 1.46 0.11 1dd3A1 LYS 70 HD2 -0.30 0.03 -0.04 -0.04 1.69 1.34 1dd3A1 LYS 70 HD3 -0.16 0.04 -0.02 -0.04 1.68 1.49 1dd3A1 LYS 70 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1dd3A1 LYS 70 HE3 -0.11 -0.04 -0.06 -0.04 2.99 2.74 1dd3A1 ILE 71 H -0.04 0.13 -0.21 -0.55 8.25 7.59 1dd3A1 ILE 71 HA -0.07 0.06 0.33 -0.75 4.18 3.75 1dd3A1 ILE 71 HB -0.01 -0.01 0.08 -0.04 1.89 1.90 1dd3A1 ILE 71 HG12 -0.02 -0.02 0.06 -0.04 1.49 1.46 1dd3A1 ILE 71 HG13 -0.01 0.05 0.02 -0.04 1.21 1.23 1dd3A1 ILE 71 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 1dd3A1 ILE 71 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.76 1dd3A1 GLN 72 H -0.01 0.13 -0.07 -0.55 8.47 7.98 1dd3A1 GLN 72 HA -0.01 0.04 0.49 -0.75 4.36 4.13 1dd3A1 GLN 72 HB2 0.01 -0.05 0.16 -0.04 2.15 2.22 1dd3A1 GLN 72 HB3 0.01 0.23 0.20 -0.04 2.02 2.42 1dd3A1 GLN 72 HG2 0.01 0.07 0.08 -0.04 2.40 2.52 1dd3A1 GLN 72 HG3 0.01 -0.02 -0.05 -0.04 2.39 2.28 1dd3A1 GLN 72 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1dd3A1 GLN 72 HE22 0.00 0.04 0.00 -0.04 7.69 7.70 1dd3A1 VAL 73 H -0.00 0.68 -0.13 -0.55 8.24 8.24 1dd3A1 VAL 73 HA 0.01 0.02 0.43 -0.75 4.13 3.84 1dd3A1 VAL 73 HB -0.01 0.13 0.07 -0.04 2.12 2.27 1dd3A1 VAL 73 HG13 0.04 -0.03 -0.15 -0.04 0.97 0.79 1dd3A1 VAL 73 HG23 0.09 0.04 -0.13 -0.04 0.95 0.90 1dd3A1 ILE 74 H -0.08 0.58 -0.14 -0.55 8.25 8.06 1dd3A1 ILE 74 HA -0.06 -0.00 0.36 -0.75 4.18 3.73 1dd3A1 ILE 74 HB -0.08 0.13 0.10 -0.04 1.89 2.01 1dd3A1 ILE 74 HG12 -0.13 -0.03 -0.11 -0.04 1.49 1.17 1dd3A1 ILE 74 HG13 -0.20 0.28 0.07 -0.04 1.21 1.32 1dd3A1 ILE 74 HG23 -0.05 -0.04 -0.16 -0.04 0.93 0.64 1dd3A1 ILE 74 HD13 -0.15 -0.04 -0.08 -0.04 0.88 0.57 1dd3A1 LYS 75 H -0.03 0.39 -0.41 -0.55 8.42 7.82 1dd3A1 LYS 75 HA -0.02 -0.01 0.42 -0.75 4.32 3.96 1dd3A1 LYS 75 HB2 -0.02 0.00 0.15 -0.04 1.87 1.96 1dd3A1 LYS 75 HB3 -0.01 0.30 0.24 -0.04 1.79 2.28 1dd3A1 LYS 75 HG2 -0.01 -0.03 -0.12 -0.04 1.46 1.26 1dd3A1 LYS 75 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.39 1dd3A1 LYS 75 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 1dd3A1 LYS 75 HD3 -0.00 0.05 -0.01 -0.04 1.68 1.68 1dd3A1 LYS 75 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1dd3A1 LYS 75 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1dd3A1 VAL 76 H -0.01 0.46 -0.10 -0.55 8.24 8.04 1dd3A1 VAL 76 HA -0.00 0.03 0.44 -0.75 4.13 3.85 1dd3A1 VAL 76 HB 0.00 0.09 0.13 -0.04 2.12 2.31 1dd3A1 VAL 76 HG13 0.01 -0.02 -0.22 -0.04 0.97 0.69 1dd3A1 VAL 76 HG23 0.00 0.07 0.04 -0.04 0.95 1.02 1dd3A1 VAL 77 H -0.01 0.59 -0.07 -0.55 8.24 8.20 1dd3A1 VAL 77 HA 0.00 0.01 0.41 -0.75 4.13 3.80 1dd3A1 VAL 77 HB -0.02 0.06 0.11 -0.04 2.12 2.23 1dd3A1 VAL 77 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.85 1dd3A1 VAL 77 HG23 -0.00 0.08 0.01 -0.04 0.95 1.00 1dd3A1 ARG 78 H -0.01 0.60 -0.26 -0.55 8.46 8.24 1dd3A1 ARG 78 HA -0.01 -0.02 0.39 -0.75 4.34 3.94 1dd3A1 ARG 78 HB2 -0.01 0.15 0.10 -0.04 1.90 2.11 1dd3A1 ARG 78 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.71 1dd3A1 ARG 78 HG2 -0.02 0.10 0.06 -0.04 1.67 1.76 1dd3A1 ARG 78 HG3 -0.02 -0.09 -0.07 -0.04 1.67 1.44 1dd3A1 ARG 78 HD2 -0.02 0.18 -0.33 -0.04 3.22 3.02 1dd3A1 ARG 78 HD3 -0.02 -0.16 -0.31 -0.04 3.22 2.69 1dd3A1 GLU 79 H -0.01 0.39 -0.29 -0.55 8.60 8.15 1dd3A1 GLU 79 HA -0.00 -0.00 0.42 -0.75 4.29 3.96 1dd3A1 GLU 79 HB2 -0.00 0.12 0.23 -0.04 2.09 2.40 1dd3A1 GLU 79 HB3 -0.00 -0.07 0.01 -0.04 1.99 1.89 1dd3A1 GLU 79 HG2 -0.00 -0.09 0.03 -0.04 2.34 2.24 1dd3A1 GLU 79 HG3 -0.00 0.62 0.17 -0.04 2.34 3.09 1dd3A1 ILE 80 H 0.00 0.66 -0.00 -0.55 8.25 8.36 1dd3A1 ILE 80 HA 0.00 0.02 0.46 -0.75 4.18 3.90 1dd3A1 ILE 80 HB 0.00 0.03 0.09 -0.04 1.89 1.98 1dd3A1 ILE 80 HG12 0.00 -0.07 -0.01 -0.04 1.49 1.38 1dd3A1 ILE 80 HG13 0.00 0.32 0.10 -0.04 1.21 1.59 1dd3A1 ILE 80 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 1dd3A1 ILE 80 HD13 0.01 -0.05 -0.10 -0.04 0.88 0.70 1dd3A1 THR 81 H 0.00 0.67 -0.02 -0.55 8.28 8.38 1dd3A1 THR 81 HA 0.00 0.22 0.98 -0.75 4.39 4.84 1dd3A1 THR 81 HB 0.00 -0.04 0.12 -0.04 4.32 4.36 1dd3A1 THR 81 HG23 0.00 0.02 0.01 -0.04 1.22 1.22 1dd3A1 GLY 82 H -0.00 0.63 0.02 -0.55 8.43 8.53 1dd3A1 GLY 82 HA2 -0.00 0.07 0.35 -0.51 4.01 3.92 1dd3A1 GLY 82 HA3 -0.00 0.04 0.56 -0.51 4.01 4.10 1dd3A1 LEU 83 H -0.00 0.01 -0.33 -0.55 8.37 7.50 1dd3A1 LEU 83 HA -0.00 0.03 0.40 -0.75 4.35 4.02 1dd3A1 LEU 83 HB2 -0.01 -0.01 -0.04 -0.04 1.64 1.55 1dd3A1 LEU 83 HB3 -0.01 -0.08 -0.09 -0.04 1.64 1.42 1dd3A1 LEU 83 HG -0.00 0.07 -0.06 -0.04 1.64 1.60 1dd3A1 LEU 83 HD13 -0.00 -0.00 -0.14 -0.04 0.93 0.74 1dd3A1 LEU 83 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1dd3A1 GLY 84 H -0.01 0.03 0.14 -0.55 8.43 8.05 1dd3A1 GLY 84 HA2 -0.01 0.23 0.55 -0.51 4.01 4.26 1dd3A1 GLY 84 HA3 -0.01 -0.02 0.35 -0.51 4.01 3.82 1dd3A1 LEU 85 H -0.01 0.18 0.12 -0.55 8.37 8.11 1dd3A1 LEU 85 HA -0.02 0.14 0.33 -0.75 4.35 4.04 1dd3A1 LEU 85 HB2 -0.02 0.08 0.13 -0.04 1.64 1.80 1dd3A1 LEU 85 HB3 -0.01 -0.09 0.17 -0.04 1.64 1.66 1dd3A1 LEU 85 HG -0.02 0.01 -0.29 -0.04 1.64 1.29 1dd3A1 LEU 85 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 1dd3A1 LEU 85 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.83 1dd3A1 LYS 86 H -0.01 0.12 -0.02 -0.55 8.42 7.95 1dd3A1 LYS 86 HA -0.02 0.08 0.34 -0.75 4.32 3.97 1dd3A1 LYS 86 HB2 -0.01 -0.11 0.07 -0.04 1.87 1.78 1dd3A1 LYS 86 HB3 -0.01 0.08 -0.01 -0.04 1.79 1.81 1dd3A1 LYS 86 HG2 -0.01 0.05 0.05 -0.04 1.46 1.51 1dd3A1 LYS 86 HG3 -0.01 -0.08 0.09 -0.04 1.46 1.42 1dd3A1 LYS 86 HD2 -0.01 0.04 0.00 -0.04 1.69 1.69 1dd3A1 LYS 86 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 1dd3A1 LYS 86 HE2 -0.01 -0.06 0.03 -0.04 2.99 2.91 1dd3A1 LYS 86 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1dd3A1 GLU 87 H -0.01 0.03 -0.25 -0.55 8.60 7.82 1dd3A1 GLU 87 HA -0.01 0.06 0.35 -0.75 4.29 3.94 1dd3A1 GLU 87 HB2 -0.01 0.08 -0.08 -0.04 2.09 2.04 1dd3A1 GLU 87 HB3 -0.01 0.04 0.06 -0.04 1.99 2.04 1dd3A1 GLU 87 HG2 -0.01 0.20 -0.06 -0.04 2.34 2.43 1dd3A1 GLU 87 HG3 -0.01 -0.07 0.10 -0.04 2.34 2.32 1dd3A1 ALA 88 H -0.02 0.78 -0.18 -0.55 8.40 8.44 1dd3A1 ALA 88 HA -0.02 0.00 0.36 -0.75 4.34 3.93 1dd3A1 ALA 88 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.34 1dd3A1 LYS 89 H -0.04 0.85 -0.02 -0.55 8.42 8.66 1dd3A1 LYS 89 HA -0.10 -0.05 0.34 -0.75 4.32 3.76 1dd3A1 LYS 89 HB2 -0.05 -0.02 0.06 -0.04 1.87 1.82 1dd3A1 LYS 89 HB3 -0.04 0.15 0.11 -0.04 1.79 1.98 1dd3A1 LYS 89 HG2 -0.05 0.02 -0.14 -0.04 1.46 1.25 1dd3A1 LYS 89 HG3 -0.10 -0.05 0.01 -0.04 1.46 1.28 1dd3A1 LYS 89 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.52 1dd3A1 LYS 89 HD3 -0.03 -0.00 -0.05 -0.04 1.68 1.56 1dd3A1 LYS 89 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 1dd3A1 LYS 89 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.81 1dd3A1 ASP 90 H -0.02 0.52 -0.22 -0.55 8.40 8.13 1dd3A1 ASP 90 HA -0.01 -0.01 0.33 -0.75 4.63 4.18 1dd3A1 ASP 90 HB2 -0.01 -0.00 0.07 -0.04 2.71 2.73 1dd3A1 ASP 90 HB3 -0.01 0.14 0.14 -0.04 2.70 2.93 1dd3A1 LEU 91 H -0.01 0.49 -0.11 -0.55 8.37 8.19 1dd3A1 LEU 91 HA 0.01 0.06 0.41 -0.75 4.35 4.07 1dd3A1 LEU 91 HB2 0.00 0.01 0.09 -0.04 1.64 1.69 1dd3A1 LEU 91 HB3 -0.00 0.04 0.14 -0.04 1.64 1.78 1dd3A1 LEU 91 HG 0.02 -0.06 -0.31 -0.04 1.64 1.25 1dd3A1 LEU 91 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1dd3A1 LEU 91 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 1dd3A1 VAL 92 H -0.03 0.63 -0.00 -0.55 8.24 8.28 1dd3A1 VAL 92 HA 0.03 -0.00 0.34 -0.75 4.13 3.75 1dd3A1 VAL 92 HB -0.14 0.12 0.10 -0.04 2.12 2.15 1dd3A1 VAL 92 HG13 -0.46 -0.01 -0.20 -0.04 0.97 0.26 1dd3A1 VAL 92 HG23 -0.06 -0.02 -0.09 -0.04 0.95 0.74 1dd3A1 GLU 93 H -0.03 0.63 -0.25 -0.55 8.60 8.40 1dd3A1 GLU 93 HA 0.25 -0.04 0.39 -0.75 4.29 4.12 1dd3A1 GLU 93 HB2 0.02 0.17 0.06 -0.04 2.09 2.30 1dd3A1 GLU 93 HB3 0.07 -0.08 0.10 -0.04 1.99 2.04 1dd3A1 GLU 93 HG2 -0.07 -0.13 0.02 -0.04 2.34 2.12 1dd3A1 GLU 93 HG3 -0.08 0.50 0.14 -0.04 2.34 2.86 1dd3A1 LYS 94 H 0.06 0.43 -0.81 -0.55 8.42 7.55 1dd3A1 LYS 94 HA 0.05 0.06 0.62 -0.75 4.32 4.31 1dd3A1 LYS 94 HB2 0.04 0.25 0.12 -0.04 1.87 2.23 1dd3A1 LYS 94 HB3 0.03 -0.18 0.06 -0.04 1.79 1.66 1dd3A1 LYS 94 HG2 0.03 -0.08 -0.05 -0.04 1.46 1.31 1dd3A1 LYS 94 HG3 0.02 0.60 0.17 -0.04 1.46 2.21 1dd3A1 LYS 94 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 1dd3A1 LYS 94 HD3 0.02 -0.08 -0.05 -0.04 1.68 1.52 1dd3A1 LYS 94 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.90 1dd3A1 LYS 94 HE3 0.01 -0.03 -0.13 -0.04 2.99 2.80 1dd3A1 ALA 95 H 0.17 0.40 -0.36 -0.55 8.40 8.06 1dd3A1 ALA 95 HA 0.08 0.09 0.31 -0.75 4.34 4.06 1dd3A1 ALA 95 HB3 0.14 -0.01 -0.10 -0.04 1.41 1.39 1dd3A1 GLY 96 H 0.02 0.52 0.29 -0.55 8.43 8.71 1dd3A1 GLY 96 HA2 -0.00 -0.05 0.48 -0.51 4.01 3.93 1dd3A1 GLY 96 HA3 -0.01 0.07 0.56 -0.51 4.01 4.12 1dd3A1 SER 97 H 0.03 0.60 -0.55 -0.55 8.46 8.00 1dd3A1 SER 97 HA 0.01 0.11 0.71 -0.75 4.49 4.57 1dd3A1 SER 97 HB2 0.02 0.02 0.08 -0.04 3.95 4.03 1dd3A1 SER 97 HB3 0.02 0.25 0.11 -0.04 3.93 4.27 1dd3A1 PRO 98 HA 0.01 0.08 0.34 -0.51 4.44 4.36 1dd3A1 PRO 98 HB2 0.01 -0.00 0.02 -0.04 2.28 2.26 1dd3A1 PRO 98 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1dd3A1 PRO 98 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1dd3A1 PRO 98 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 1dd3A1 PRO 98 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 1dd3A1 PRO 98 HD3 0.01 0.26 0.29 -0.04 3.65 4.17 1dd3A1 ASP 99 H 0.01 0.13 -0.35 -0.55 8.40 7.65 1dd3A1 ASP 99 HA 0.01 0.24 0.98 -0.75 4.63 5.11 1dd3A1 ASP 99 HB2 0.01 0.01 0.16 -0.04 2.71 2.84 1dd3A1 ASP 99 HB3 0.01 -0.01 -0.02 -0.04 2.70 2.63 1dd3A1 ALA 100 H 0.02 0.53 -0.62 -0.55 8.40 7.79 1dd3A1 ALA 100 HA 0.03 0.16 0.53 -0.75 4.34 4.30 1dd3A1 ALA 100 HB3 0.04 0.05 0.01 -0.04 1.41 1.46 1dd3A1 VAL 101 H 0.02 0.27 -0.98 -0.55 8.24 7.00 1dd3A1 VAL 101 HA 0.02 0.14 0.67 -0.75 4.13 4.21 1dd3A1 VAL 101 HB 0.01 0.02 0.02 -0.04 2.12 2.13 1dd3A1 VAL 101 HG13 0.02 -0.03 -0.31 -0.04 0.97 0.61 1dd3A1 VAL 101 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.84 1dd3A1 ILE 102 H 0.02 0.42 0.31 -0.55 8.25 8.45 1dd3A1 ILE 102 HA 0.01 0.07 0.45 -0.75 4.18 3.96 1dd3A1 ILE 102 HB 0.02 -0.04 0.08 -0.04 1.89 1.91 1dd3A1 ILE 102 HG12 0.03 0.07 0.01 -0.04 1.49 1.55 1dd3A1 ILE 102 HG13 0.02 -0.05 -0.07 -0.04 1.21 1.08 1dd3A1 ILE 102 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 1dd3A1 ILE 102 HD13 0.02 -0.01 -0.20 -0.04 0.88 0.65 1dd3A1 LYS 103 H 0.02 0.21 0.16 -0.55 8.42 8.27 1dd3A1 LYS 103 HA 0.02 0.20 0.59 -0.75 4.32 4.38 1dd3A1 LYS 103 HB2 0.02 0.15 -0.17 -0.04 1.87 1.83 1dd3A1 LYS 103 HB3 0.02 -0.10 -0.05 -0.04 1.79 1.62 1dd3A1 LYS 103 HG2 0.03 -0.11 -0.24 -0.04 1.46 1.10 1dd3A1 LYS 103 HG3 0.02 0.01 0.10 -0.04 1.46 1.55 1dd3A1 LYS 103 HD2 0.01 0.04 -0.07 -0.04 1.69 1.64 1dd3A1 LYS 103 HD3 0.02 -0.09 -0.08 -0.04 1.68 1.48 1dd3A1 LYS 103 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1dd3A1 LYS 103 HE3 0.01 0.04 0.04 -0.04 2.99 3.04 1dd3A1 SER 104 H 0.02 0.35 0.18 -0.55 8.46 8.46 1dd3A1 SER 104 HA 0.03 0.19 0.93 -0.75 4.49 4.89 1dd3A1 SER 104 HB2 0.01 -0.02 0.01 -0.04 3.95 3.90 1dd3A1 SER 104 HB3 0.01 0.01 -0.21 -0.04 3.93 3.70 1dd3A1 GLY 105 H 0.01 0.23 -0.01 -0.55 8.43 8.11 1dd3A1 GLY 105 HA2 -0.00 0.00 0.29 -0.51 4.01 3.78 1dd3A1 GLY 105 HA3 0.01 0.11 0.58 -0.51 4.01 4.19 1dd3A1 VAL 106 H 0.06 0.31 -0.13 -0.55 8.24 7.92 1dd3A1 VAL 106 HA 0.04 0.17 0.67 -0.75 4.13 4.26 1dd3A1 VAL 106 HB 0.05 -0.16 0.02 -0.04 2.12 1.98 1dd3A1 VAL 106 HG13 0.03 0.03 -0.19 -0.04 0.97 0.79 1dd3A1 VAL 106 HG23 0.08 0.02 -0.21 -0.04 0.95 0.80 1dd3A1 SER 107 H 0.06 0.07 0.16 -0.55 8.46 8.20 1dd3A1 SER 107 HA 0.17 0.29 0.66 -0.75 4.49 4.85 1dd3A1 SER 107 HB2 0.05 0.00 0.17 -0.04 3.95 4.13 1dd3A1 SER 107 HB3 0.05 0.15 0.13 -0.04 3.93 4.22 1dd3A1 LYS 108 H 0.03 0.27 0.13 -0.55 8.42 8.29 1dd3A1 LYS 108 HA -0.36 0.14 0.34 -0.75 4.32 3.68 1dd3A1 LYS 108 HB2 -0.57 0.13 0.10 -0.04 1.87 1.48 1dd3A1 LYS 108 HB3 -0.17 -0.05 0.12 -0.04 1.79 1.65 1dd3A1 LYS 108 HG2 -0.24 0.05 -0.03 -0.04 1.46 1.19 1dd3A1 LYS 108 HG3 -0.22 -0.05 -0.18 -0.04 1.46 0.96 1dd3A1 LYS 108 HD2 -0.34 -0.00 -0.02 -0.04 1.69 1.29 1dd3A1 LYS 108 HD3 -0.97 -0.00 -0.01 -0.04 1.68 0.66 1dd3A1 LYS 108 HE2 -0.67 0.04 -0.01 -0.04 2.99 2.31 1dd3A1 LYS 108 HE3 -0.26 -0.01 -0.01 -0.04 2.99 2.67 1dd3A1 GLU 109 H -0.04 0.11 -0.12 -0.55 8.60 8.01 1dd3A1 GLU 109 HA -0.05 0.12 0.37 -0.75 4.29 3.98 1dd3A1 GLU 109 HB2 -0.02 0.07 0.07 -0.04 2.09 2.17 1dd3A1 GLU 109 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.95 1dd3A1 GLU 109 HG2 -0.01 0.01 -0.62 -0.04 2.34 1.68 1dd3A1 GLU 109 HG3 -0.02 0.02 -0.04 -0.04 2.34 2.26 1dd3A1 GLU 110 H 0.00 0.02 -0.24 -0.55 8.60 7.84 1dd3A1 GLU 110 HA 0.00 0.08 0.40 -0.75 4.29 4.02 1dd3A1 GLU 110 HB2 0.02 -0.08 0.13 -0.04 2.09 2.11 1dd3A1 GLU 110 HB3 0.03 0.04 0.03 -0.04 1.99 2.04 1dd3A1 GLU 110 HG2 0.01 0.02 0.00 -0.04 2.34 2.34 1dd3A1 GLU 110 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1dd3A1 ALA 111 H 0.00 0.76 -0.26 -0.55 8.40 8.36 1dd3A1 ALA 111 HA 0.02 0.00 0.25 -0.75 4.34 3.86 1dd3A1 ALA 111 HB3 0.02 0.03 -0.11 -0.04 1.41 1.31 1dd3A1 GLU 112 H -0.05 0.72 -0.13 -0.55 8.60 8.60 1dd3A1 GLU 112 HA -0.03 -0.01 0.37 -0.75 4.29 3.87 1dd3A1 GLU 112 HB2 -0.04 0.10 0.24 -0.04 2.09 2.35 1dd3A1 GLU 112 HB3 -0.03 -0.05 -0.01 -0.04 1.99 1.86 1dd3A1 GLU 112 HG2 -0.10 0.36 0.04 -0.04 2.34 2.60 1dd3A1 GLU 112 HG3 -0.07 -0.08 -0.04 -0.04 2.34 2.10 1dd3A1 GLU 113 H -0.02 0.85 0.01 -0.55 8.60 8.89 1dd3A1 GLU 113 HA -0.01 -0.03 0.35 -0.75 4.29 3.85 1dd3A1 GLU 113 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.13 1dd3A1 GLU 113 HB3 -0.00 0.11 0.19 -0.04 1.99 2.25 1dd3A1 GLU 113 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.24 1dd3A1 GLU 113 HG3 -0.00 -0.03 -0.01 -0.04 2.34 2.25 1dd3A1 ILE 114 H 0.00 0.63 -0.27 -0.55 8.25 8.06 1dd3A1 ILE 114 HA 0.01 -0.01 0.39 -0.75 4.18 3.81 1dd3A1 ILE 114 HB 0.01 0.12 0.12 -0.04 1.89 2.09 1dd3A1 ILE 114 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.41 1dd3A1 ILE 114 HG13 0.01 0.11 0.03 -0.04 1.21 1.31 1dd3A1 ILE 114 HG23 0.01 -0.03 -0.17 -0.04 0.93 0.71 1dd3A1 ILE 114 HD13 0.02 -0.03 -0.13 -0.04 0.88 0.70 1dd3A1 LYS 115 H 0.00 0.74 -0.02 -0.55 8.42 8.60 1dd3A1 LYS 115 HA 0.01 -0.08 0.31 -0.75 4.32 3.81 1dd3A1 LYS 115 HB2 0.00 0.01 0.06 -0.04 1.87 1.89 1dd3A1 LYS 115 HB3 -0.01 0.13 0.18 -0.04 1.79 2.06 1dd3A1 LYS 115 HG2 0.00 -0.00 -0.20 -0.04 1.46 1.21 1dd3A1 LYS 115 HG3 0.01 -0.10 -0.04 -0.04 1.46 1.29 1dd3A1 LYS 115 HD2 -0.00 -0.06 -0.11 -0.04 1.69 1.48 1dd3A1 LYS 115 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1dd3A1 LYS 115 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.91 1dd3A1 LYS 115 HE3 0.00 0.28 0.03 -0.04 2.99 3.26 1dd3A1 LYS 116 H -0.00 0.70 -0.23 -0.55 8.42 8.34 1dd3A1 LYS 116 HA -0.00 -0.02 0.38 -0.75 4.32 3.92 1dd3A1 LYS 116 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.83 1dd3A1 LYS 116 HB3 -0.00 0.27 0.19 -0.04 1.79 2.20 1dd3A1 LYS 116 HG2 -0.00 0.01 -0.22 -0.04 1.46 1.21 1dd3A1 LYS 116 HG3 -0.00 -0.05 -0.05 -0.04 1.46 1.32 1dd3A1 LYS 116 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1dd3A1 LYS 116 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1dd3A1 LYS 116 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1dd3A1 LYS 116 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1dd3A1 LYS 117 H 0.00 0.50 -0.00 -0.55 8.42 8.37 1dd3A1 LYS 117 HA 0.00 -0.00 0.38 -0.75 4.32 3.94 1dd3A1 LYS 117 HB2 0.00 0.11 0.16 -0.04 1.87 2.10 1dd3A1 LYS 117 HB3 0.01 0.05 0.05 -0.04 1.79 1.85 1dd3A1 LYS 117 HG2 0.00 0.01 -0.00 -0.04 1.46 1.43 1dd3A1 LYS 117 HG3 0.00 -0.04 -0.00 -0.04 1.46 1.39 1dd3A1 LYS 117 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1dd3A1 LYS 117 HD3 0.00 -0.02 0.05 -0.04 1.68 1.67 1dd3A1 LYS 117 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1dd3A1 LYS 117 HE3 0.00 0.01 -0.00 -0.04 2.99 2.95 1dd3A1 LEU 118 H 0.01 0.55 -0.25 -0.55 8.37 8.14 1dd3A1 LEU 118 HA 0.02 0.02 0.52 -0.75 4.35 4.16 1dd3A1 LEU 118 HB2 0.02 0.17 0.08 -0.04 1.64 1.87 1dd3A1 LEU 118 HB3 0.03 -0.07 -0.12 -0.04 1.64 1.43 1dd3A1 LEU 118 HG 0.01 0.02 -0.08 -0.04 1.64 1.55 1dd3A1 LEU 118 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 1dd3A1 LEU 118 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.84 1dd3A1 GLU 119 H 0.01 0.71 0.03 -0.55 8.60 8.81 1dd3A1 GLU 119 HA 0.02 0.24 0.53 -0.75 4.29 4.33 1dd3A1 GLU 119 HB2 0.01 0.13 0.21 -0.04 2.09 2.39 1dd3A1 GLU 119 HB3 0.01 -0.06 0.07 -0.04 1.99 1.96 1dd3A1 GLU 119 HG2 0.01 0.13 0.16 -0.04 2.34 2.60 1dd3A1 GLU 119 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 1dd3A1 GLU 120 H 0.01 0.44 -0.35 -0.55 8.60 8.16 1dd3A1 GLU 120 HA 0.01 0.02 0.41 -0.75 4.29 3.97 1dd3A1 GLU 120 HB2 0.01 0.18 0.13 -0.04 2.09 2.36 1dd3A1 GLU 120 HB3 0.01 -0.08 0.04 -0.04 1.99 1.92 1dd3A1 GLU 120 HG2 0.00 -0.07 -0.00 -0.04 2.34 2.23 1dd3A1 GLU 120 HG3 0.00 0.49 0.00 -0.04 2.34 2.80 1dd3A1 ALA 121 H 0.02 0.33 -0.34 -0.55 8.40 7.86 1dd3A1 ALA 121 HA 0.01 0.10 0.63 -0.75 4.34 4.34 1dd3A1 ALA 121 HB3 0.02 -0.03 -0.01 -0.04 1.41 1.34 1dd3A1 GLY 122 H 0.02 0.38 -0.41 -0.55 8.43 7.88 1dd3A1 GLY 122 HA2 0.03 0.01 0.24 -0.51 4.01 3.78 1dd3A1 GLY 122 HA3 0.04 0.08 0.90 -0.51 4.01 4.52 1dd3A1 ALA 123 H 0.04 0.35 0.13 -0.55 8.40 8.37 1dd3A1 ALA 123 HA 0.06 0.14 0.81 -0.75 4.34 4.60 1dd3A1 ALA 123 HB3 0.07 -0.02 -0.03 -0.04 1.41 1.39 1dd3A1 GLU 124 H 0.03 0.67 0.27 -0.55 8.60 9.01 1dd3A1 GLU 124 HA 0.01 0.15 0.81 -0.75 4.29 4.51 1dd3A1 GLU 124 HB2 -0.01 0.04 -0.07 -0.04 2.09 2.01 1dd3A1 GLU 124 HB3 -0.01 -0.12 0.09 -0.04 1.99 1.91 1dd3A1 GLU 124 HG2 -0.00 -0.03 -0.14 -0.04 2.34 2.12 1dd3A1 GLU 124 HG3 -0.00 0.05 0.01 -0.04 2.34 2.36 1dd3A1 VAL 125 H 0.01 0.24 0.13 -0.55 8.24 8.08 1dd3A1 VAL 125 HA 0.02 0.21 1.22 -0.75 4.13 4.83 1dd3A1 VAL 125 HB 0.01 0.03 0.05 -0.04 2.12 2.17 1dd3A1 VAL 125 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.69 1dd3A1 VAL 125 HG23 0.03 -0.00 -0.23 -0.04 0.95 0.70 1dd3A1 GLU 126 H 0.02 0.75 0.37 -0.55 8.60 9.19 1dd3A1 GLU 126 HA 0.01 0.15 0.96 -0.75 4.29 4.65 1dd3A1 GLU 126 HB2 0.01 0.02 -0.06 -0.04 2.09 2.02 1dd3A1 GLU 126 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 1dd3A1 GLU 126 HG2 0.03 -0.06 -0.41 -0.04 2.34 1.86 1dd3A1 GLU 126 HG3 0.02 0.06 -0.09 -0.04 2.34 2.29 1dd3A1 LEU 127 H 0.02 0.18 0.16 -0.55 8.37 8.19 1dd3A1 LEU 127 HA 0.05 0.23 0.98 -0.75 4.35 4.86 1dd3A1 LEU 127 HB2 0.01 -0.02 0.14 -0.04 1.64 1.72 1dd3A1 LEU 127 HB3 0.03 0.05 -0.00 -0.04 1.64 1.68 1dd3A1 LEU 127 HG -0.00 -0.01 -0.06 -0.04 1.64 1.52 1dd3A1 LEU 127 HD13 -0.05 -0.01 -0.17 -0.04 0.93 0.65 1dd3A1 LEU 127 HD23 0.02 0.00 -0.20 -0.04 0.89 0.67 1dd3A1 LYS 128 H 0.10 0.55 0.23 -0.55 8.42 8.75 1dd3A1 LYS 128 HA 0.11 0.27 0.79 -0.75 4.32 4.74 1dd3A1 LYS 128 HB2 0.05 -0.02 0.03 -0.04 1.87 1.89 1dd3A1 LYS 128 HB3 0.04 0.05 0.07 -0.04 1.79 1.91 1dd3A1 LYS 128 HG2 0.04 0.04 -0.09 -0.04 1.46 1.41 1dd3A1 LYS 128 HG3 0.04 -0.05 -0.52 -0.04 1.46 0.89 1dd3A1 LYS 128 HD2 0.03 0.00 -0.14 -0.04 1.69 1.54 1dd3A1 LYS 128 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 1dd3A1 LYS 128 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 1dd3A1 LYS 128 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93