#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jgn h PRO 2 N 0.00 0.00 -5.71 1.61 0.13 -2.09 -3.39 132.00 122.55 1jgn h PRO 2 Ca 0.00 0.00 -0.64 0.00 -0.87 0.00 0.00 66.00 64.49 1jgn h PRO 2 Cb 0.00 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 31.00 1jgn h PRO 2 CO 0.00 0.16 1.30 -0.51 -0.23 0.00 0.00 178.00 178.72 1jgn s LEU 3 N -6.74 4.06 -1.32 1.56 1.43 -1.26 -4.93 118.68 111.48 1jgn s LEU 3 Ca -0.00 -1.71 -0.18 0.00 -1.03 0.00 0.00 54.13 51.21 1jgn s LEU 3 Cb 0.11 -2.51 0.07 0.00 0.03 0.00 0.00 46.19 43.88 1jgn s LEU 3 CO 0.60 -1.33 1.79 0.61 0.23 0.00 0.00 176.35 178.25 1jgn n GLY 4 N 6.32 2.80 0.08 -3.19 0.00 -1.26 -4.72 105.19 105.21 1jgn n GLY 4 Ca 0.31 -1.49 -0.15 0.00 0.00 0.00 0.00 46.02 44.69 1jgn n GLY 4 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 1jgn h SER 5 N 7.39 0.00 -2.06 1.61 0.87 -1.95 -3.44 113.55 115.97 1jgn h SER 5 Ca 0.46 -0.80 -0.53 0.00 -1.23 0.00 0.00 61.79 59.69 1jgn h SER 5 Cb 0.84 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.79 1jgn h SER 5 CO 1.51 1.07 1.45 -2.84 -0.53 0.00 0.00 176.83 177.48 1jgn s PRO 6 N -2.20 2.78 -0.07 2.24 0.02 -1.26 -4.85 135.00 131.66 1jgn s PRO 6 Ca -0.20 1.40 -0.04 0.00 0.02 0.00 0.00 61.00 62.18 1jgn s PRO 6 Cb -0.01 -4.39 -0.01 0.00 0.02 0.00 0.00 34.50 30.11 1jgn s PRO 6 CO 0.61 -2.51 -0.09 1.28 -0.33 0.00 0.00 177.00 175.96 1jgn n LEU 7 N 12.76 0.88 0.01 -5.54 7.99 -1.26 -3.86 117.00 127.98 1jgn n LEU 7 Ca 0.28 0.44 -0.07 0.00 -0.01 0.00 0.00 56.01 56.66 1jgn n LEU 7 Cb 0.50 -0.68 -0.12 0.00 -0.11 0.00 0.00 43.42 43.00 1jgn n LEU 7 CO 0.69 -0.49 -0.33 0.00 -1.51 0.00 0.00 177.39 175.75 1jgn h THR 8 N -0.49 0.95 -0.96 -5.08 1.03 -1.94 -3.10 112.91 103.32 1jgn h THR 8 Ca 0.00 -2.70 0.02 0.00 -0.01 0.00 0.00 66.41 63.72 1jgn h THR 8 Cb 0.25 2.43 -0.05 0.00 -1.07 0.00 0.00 68.15 69.71 1jgn h THR 8 CO 0.00 0.54 0.63 0.00 -0.01 0.00 0.00 175.52 176.68 1jgn h ALA 9 N 1.08 1.34 -0.23 0.00 0.00 -1.94 0.15 119.26 119.66 1jgn h ALA 9 Ca -0.21 -0.06 -0.10 0.00 0.00 0.00 0.00 54.91 54.54 1jgn h ALA 9 Cb 1.88 -0.37 -0.01 0.00 0.00 0.00 0.00 17.79 19.29 1jgn h ALA 9 CO 0.08 0.59 -0.30 1.03 0.00 0.00 0.00 179.25 180.65 1jgn h SER 10 N 1.26 0.48 -0.65 0.00 0.87 -1.67 -2.66 113.55 111.19 1jgn h SER 10 Ca 0.36 -0.18 -0.07 0.00 -1.23 0.00 0.00 61.79 60.68 1jgn h SER 10 Cb -0.08 -0.13 -0.03 0.00 -0.44 0.00 0.00 62.40 61.71 1jgn h SER 10 CO -0.09 0.76 0.16 0.24 -0.53 0.00 0.00 176.83 177.37 1jgn h MET 11 N 0.41 1.06 -0.64 2.24 2.86 -0.96 -2.50 114.93 117.39 1jgn h MET 11 Ca 0.05 -0.25 0.11 0.00 -2.06 0.00 0.00 59.70 57.56 1jgn h MET 11 Cb 0.74 -0.14 -0.08 0.00 0.06 0.00 0.00 31.60 32.17 1jgn h MET 11 CO 0.06 0.94 0.20 -0.07 1.06 0.00 0.00 176.91 179.10 1jgn h LEU 12 N 1.01 0.13 -1.10 1.22 3.38 -0.43 1.10 115.31 120.62 1jgn h LEU 12 Ca 0.21 0.10 -0.08 0.00 0.09 0.00 0.00 57.88 58.21 1jgn h LEU 12 Cb 0.36 0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.21 1jgn h LEU 12 CO 0.00 0.07 -0.19 0.00 0.09 0.00 0.00 178.44 178.40 1jgn h ALA 13 N 1.48 1.25 -0.54 1.53 0.00 -1.45 -2.69 119.26 118.85 1jgn h ALA 13 Ca 0.34 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.95 1jgn h ALA 13 Cb 0.48 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.16 1jgn h ALA 13 CO -0.38 0.49 0.00 0.43 0.00 0.00 0.00 179.25 179.79 1jgn n SER 14 N -4.17 5.52 -3.71 0.00 7.64 0.54 -4.85 113.62 114.58 1jgn n SER 14 Ca -0.00 -2.95 -0.25 0.00 1.01 0.00 0.00 58.87 56.68 1jgn n SER 14 Cb 0.35 -0.67 -0.17 0.00 -1.01 0.00 0.00 64.21 62.71 1jgn n SER 14 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1jgn s ALA 15 N -2.78 0.71 1.09 -0.43 0.00 0.35 -4.98 121.76 115.73 1jgn s ALA 15 Ca 0.53 -0.35 -0.17 0.00 0.00 0.00 0.00 51.96 51.97 1jgn s ALA 15 Cb 0.41 -0.96 0.11 0.00 0.00 0.00 0.00 23.12 22.68 1jgn s ALA 15 CO 0.15 -0.88 0.15 -2.30 0.00 0.00 0.00 175.76 172.88 1jgn n PRO 16 N 5.15 -1.41 0.07 0.00 -0.02 -1.26 -4.73 135.00 132.79 1jgn n PRO 16 Ca -0.07 -0.39 0.13 0.00 -2.02 0.00 0.00 63.50 61.15 1jgn n PRO 16 Cb 0.49 -1.76 0.62 0.00 -0.02 0.00 0.00 33.50 32.82 1jgn n PRO 16 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 1jgn h PRO 17 N -2.02 0.12 0.00 0.52 0.11 -2.01 0.70 132.00 129.42 1jgn h PRO 17 Ca -0.52 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.58 1jgn h PRO 17 Cb 1.34 -0.03 0.00 0.00 0.11 0.00 0.00 31.00 32.43 1jgn h PRO 17 CO 0.38 0.08 0.00 1.04 -0.21 0.00 0.00 178.00 179.29 1jgn n GLN 18 N -4.46 0.12 -0.21 1.05 6.02 -1.26 -2.75 117.38 115.89 1jgn n GLN 18 Ca 0.05 0.12 0.04 0.00 -0.01 0.00 0.00 57.00 57.21 1jgn n GLN 18 Cb 0.36 -1.50 0.13 0.00 1.02 0.00 0.00 30.24 30.25 1jgn n GLN 18 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 177.06 176.44 1jgn n GLU 19 N -1.41 1.92 -0.01 -1.09 4.71 0.24 -4.49 120.64 120.50 1jgn n GLU 19 Ca 0.07 -1.07 -0.02 0.00 -0.01 0.00 0.00 57.16 56.13 1jgn n GLU 19 Cb 0.21 -1.40 -0.01 0.00 -1.01 0.00 0.00 31.44 29.23 1jgn n GLU 19 CO 0.00 0.00 0.00 -0.56 0.09 0.00 0.00 177.13 176.66 1jgn h GLN 20 N 1.61 -0.05 -0.01 3.49 -0.00 -1.68 -0.22 115.11 118.24 1jgn h GLN 20 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.66 1jgn h GLN 20 Cb 0.59 0.01 -0.00 0.00 -0.00 0.00 0.00 27.48 28.09 1jgn h GLN 20 CO 0.06 -0.04 0.23 1.57 -0.00 0.00 0.00 178.83 180.65 1jgn h LYS 21 N -0.06 0.00 0.00 0.06 5.09 -1.73 -0.49 116.57 119.44 1jgn h LYS 21 Ca 0.01 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.75 1jgn h LYS 21 Cb 0.08 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.41 1jgn h LYS 21 CO -0.07 0.00 0.00 0.94 -2.09 0.00 0.00 179.45 178.23 1jgn n GLN 22 N -2.98 0.00 0.00 0.07 7.27 -0.16 -4.29 117.38 117.28 1jgn n GLN 22 Ca -0.02 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.05 1jgn n GLN 22 Cb 0.28 -0.66 0.00 0.00 2.41 0.00 0.00 30.24 32.27 1jgn n GLN 22 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1jgn n MET 23 N -0.50 0.00 0.00 3.69 0.00 -0.83 -4.22 117.12 115.26 1jgn n MET 23 Ca 0.00 0.00 0.01 0.00 0.00 0.00 0.00 57.70 57.71 1jgn n MET 23 Cb 0.00 -0.15 0.06 0.00 0.00 0.00 0.00 33.22 33.14 1jgn n MET 23 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 175.97 177.44 1jgn n LEU 24 N 0.00 0.00 0.00 3.17 -0.00 -1.23 -4.79 117.00 114.15 1jgn n LEU 24 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.01 1jgn n LEU 24 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.42 1jgn n LEU 24 CO 0.00 0.00 0.00 0.61 -0.00 0.00 0.00 177.39 178.00 1jgn n GLY 25 N -0.77 3.25 0.04 1.47 0.00 -0.20 -1.19 105.19 107.80 1jgn n GLY 25 Ca 0.02 0.06 -0.01 0.00 0.00 0.00 0.00 46.02 46.08 1jgn n GLY 25 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1jgn h GLU 26 N 0.00 -0.08 0.00 1.61 3.07 -1.86 -2.90 114.58 114.42 1jgn h GLU 26 Ca 0.00 0.01 0.00 0.00 -0.50 0.00 0.00 59.36 58.87 1jgn h GLU 26 Cb 0.00 0.02 0.00 0.00 -0.84 0.00 0.00 28.75 27.93 1jgn h GLU 26 CO 0.00 -0.06 0.00 -2.13 -1.40 0.00 0.00 179.01 175.42 1jgn n ARG 27 N -2.82 0.00 0.00 2.33 3.00 -0.75 -4.90 116.66 113.51 1jgn n ARG 27 Ca -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.84 1jgn n ARG 27 Cb 0.03 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.49 1jgn n ARG 27 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.63 178.91 1jgn n LEU 28 N 0.00 0.00 -0.23 6.15 4.32 -0.33 -3.43 117.00 123.48 1jgn n LEU 28 Ca 0.00 0.74 0.03 0.00 -0.02 0.00 0.00 56.01 56.75 1jgn n LEU 28 Cb 0.39 -0.24 0.08 0.00 -1.62 0.00 0.00 43.42 42.04 1jgn n LEU 28 CO 0.00 -0.24 0.41 0.33 -1.22 0.00 0.00 177.39 176.68 1jgn n PHE 29 N -1.21 0.19 -0.36 -1.77 -0.00 -1.21 0.19 117.46 113.29 1jgn n PHE 29 Ca 0.00 0.79 -0.03 0.00 -0.00 0.00 0.00 57.45 58.21 1jgn n PHE 29 Cb 0.00 -0.85 0.10 0.00 -0.00 0.00 0.00 39.48 38.73 1jgn n PHE 29 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.76 175.76 1jgn h PRO 30 N 0.00 1.28 -0.05 -7.13 0.13 -1.83 1.00 132.00 125.41 1jgn h PRO 30 Ca 0.29 -0.09 -0.03 0.00 -0.87 0.00 0.00 66.00 65.30 1jgn h PRO 30 Cb 0.45 -0.28 0.00 0.00 0.13 0.00 0.00 31.00 31.30 1jgn h PRO 30 CO -0.66 0.86 -0.08 -0.07 -0.23 0.00 0.00 178.00 177.82 1jgn h LEU 31 N 1.32 0.16 -1.69 1.56 3.38 -0.28 -2.77 115.31 116.98 1jgn h LEU 31 Ca 0.35 -0.55 -0.01 0.00 0.09 0.00 0.00 57.88 57.76 1jgn h LEU 31 Cb -0.13 -0.04 -0.00 0.00 0.09 0.00 0.00 40.66 40.58 1jgn h LEU 31 CO -0.07 0.68 -0.03 0.40 0.09 0.00 0.00 178.44 179.51 1jgn h ILE 32 N -0.36 0.08 -0.18 1.22 2.04 -1.12 -1.33 117.51 117.86 1jgn h ILE 32 Ca 0.00 -0.49 -0.04 0.00 1.00 0.00 0.00 64.86 65.34 1jgn h ILE 32 Cb 0.65 1.45 -0.01 0.00 -0.74 0.00 0.00 36.82 38.16 1jgn h ILE 32 CO 0.02 0.03 -0.06 -0.61 0.00 0.00 0.00 178.15 177.52 1jgn h GLN 33 N 0.00 0.28 0.00 2.37 5.75 0.13 1.53 115.11 125.17 1jgn h GLN 33 Ca -0.00 -0.05 -0.07 0.00 -0.15 0.00 0.00 58.65 58.38 1jgn h GLN 33 Cb 0.44 -0.04 -0.01 0.00 1.07 0.00 0.00 27.48 28.94 1jgn h GLN 33 CO 0.00 0.36 -0.32 0.00 -2.65 0.00 0.00 178.83 176.22 1jgn h ALA 34 N 1.67 1.07 -0.61 3.38 0.00 -1.05 -1.79 119.26 121.93 1jgn h ALA 34 Ca 0.06 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.68 1jgn h ALA 34 Cb 0.29 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.03 1jgn h ALA 34 CO 0.01 0.40 0.00 -1.33 0.00 0.00 0.00 179.25 178.34 1jgn n MET 35 N -3.58 3.50 -0.12 0.00 2.81 0.84 -4.51 117.12 116.06 1jgn n MET 35 Ca -0.01 -2.79 -0.01 0.00 -1.81 0.00 0.00 57.70 53.08 1jgn n MET 35 Cb 0.45 -1.80 0.25 0.00 -0.71 0.00 0.00 33.22 31.41 1jgn n MET 35 CO 0.00 0.00 0.00 1.12 1.51 0.00 0.00 175.97 178.60 1jgn h HIS 36 N 3.80 0.79 -1.22 2.03 -0.00 0.29 -2.33 115.15 118.51 1jgn h HIS 36 Ca 0.00 -0.04 0.35 0.00 -0.00 0.00 0.00 60.37 60.68 1jgn h HIS 36 Cb 1.34 -0.24 -0.05 0.00 -0.00 0.00 0.00 27.41 28.45 1jgn h HIS 36 CO 0.67 0.62 1.14 -1.00 -0.00 0.00 0.00 177.93 179.36 1jgn h PRO 37 N 0.78 0.00 0.00 5.12 0.13 -1.79 -2.14 132.00 134.09 1jgn h PRO 37 Ca 0.19 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.32 1jgn h PRO 37 Cb 0.17 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.30 1jgn h PRO 37 CO -0.02 0.00 0.00 2.41 -0.23 0.00 0.00 178.00 180.16 1jgn n THR 38 N -3.57 0.00 -2.69 1.56 -1.04 -0.88 -5.01 114.28 102.66 1jgn n THR 38 Ca 0.27 0.00 -0.05 0.00 -2.04 0.00 0.00 64.05 62.23 1jgn n THR 38 Cb 1.52 -0.09 0.09 0.00 -1.82 0.00 0.00 70.33 70.03 1jgn n THR 38 CO 0.00 0.00 0.00 -0.11 -0.64 0.00 0.00 175.07 174.32 1jgn n LEU 39 N -0.47 -1.65 0.00 -4.42 -0.00 -0.81 -5.16 117.00 104.49 1jgn n LEU 39 Ca 0.00 -2.27 -0.08 0.00 -0.00 0.00 0.00 56.01 53.66 1jgn n LEU 39 Cb 0.00 0.78 0.07 0.00 -0.00 0.00 0.00 43.42 44.27 1jgn n LEU 39 CO 0.00 1.71 0.12 0.00 -0.00 0.00 0.00 177.39 179.22 1jgn n ALA 40 N 1.08 -1.15 0.00 1.96 0.00 -1.25 -4.67 120.51 116.48 1jgn n ALA 40 Ca 0.01 -0.40 0.00 0.00 0.00 0.00 0.00 53.44 53.05 1jgn n ALA 40 Cb 0.71 -0.03 0.00 0.00 0.00 0.00 0.00 19.45 20.13 1jgn n ALA 40 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1jgn n GLY 41 N -0.60 1.13 0.34 0.00 0.00 -1.26 -4.60 105.19 100.19 1jgn n GLY 41 Ca 0.04 -0.93 0.18 0.00 0.00 0.00 0.00 46.02 45.31 1jgn n GLY 41 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1jgn h LYS 42 N 0.00 0.00 -0.57 1.61 1.63 -2.02 -1.97 116.57 115.25 1jgn h LYS 42 Ca 0.00 0.00 0.09 0.00 -0.85 0.00 0.00 60.65 59.89 1jgn h LYS 42 Cb 0.00 0.00 -0.07 0.00 -0.60 0.00 0.00 32.23 31.56 1jgn h LYS 42 CO 0.00 0.00 0.19 0.82 -3.45 0.00 0.00 179.45 177.01 1jgn h ILE 43 N 0.00 0.77 -0.59 2.00 2.04 -1.83 -1.88 117.51 118.02 1jgn h ILE 43 Ca 0.04 -0.13 0.05 0.00 1.00 0.00 0.00 64.86 65.82 1jgn h ILE 43 Cb 0.39 0.38 -0.05 0.00 -0.74 0.00 0.00 36.82 36.80 1jgn h ILE 43 CO -0.00 0.07 0.32 0.00 0.00 0.00 0.00 178.15 178.54 1jgn h THR 44 N 0.37 0.97 -0.84 -0.27 1.03 -1.74 -2.64 112.91 109.79 1jgn h THR 44 Ca 0.28 -0.21 0.19 0.00 -0.01 0.00 0.00 66.41 66.66 1jgn h THR 44 Cb 0.34 0.31 -0.11 0.00 -1.07 0.00 0.00 68.15 67.62 1jgn h THR 44 CO -0.30 0.11 0.34 1.23 -0.01 0.00 0.00 175.52 176.90 1jgn h GLY 45 N 0.61 1.35 0.20 2.99 0.00 -1.46 0.89 103.07 107.65 1jgn h GLY 45 Ca 0.26 -0.15 -0.00 0.00 0.00 0.00 0.00 47.33 47.44 1jgn h GLY 45 CO -0.16 -0.19 -0.02 -0.33 0.00 0.00 0.00 176.54 175.84 1jgn h MET 46 N 0.42 -0.05 0.00 4.80 2.86 -1.45 -3.27 114.93 118.24 1jgn h MET 46 Ca 0.49 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 58.14 1jgn h MET 46 Cb 0.86 0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.53 1jgn h MET 46 CO -0.48 0.62 0.00 1.28 1.06 0.00 0.00 176.91 179.39 1jgn n LEU 47 N -4.75 0.00 0.17 1.22 7.99 -1.04 -3.14 117.00 117.46 1jgn n LEU 47 Ca -0.08 0.00 0.13 0.00 -0.01 0.00 0.00 56.01 56.05 1jgn n LEU 47 Cb 0.34 -0.00 0.59 0.00 -0.11 0.00 0.00 43.42 44.24 1jgn n LEU 47 CO 0.29 -0.00 0.89 -0.07 -1.51 0.00 0.00 177.39 176.99 1jgn h LEU 48 N 0.00 0.00 -0.71 2.23 3.38 0.78 -1.85 115.31 119.14 1jgn h LEU 48 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1jgn h LEU 48 Cb 0.00 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.75 1jgn h LEU 48 CO 0.00 0.00 0.00 -0.62 0.09 0.00 0.00 178.44 177.91 1jgn n GLU 49 N -2.40 0.73 -2.16 1.13 4.71 -1.19 -4.77 120.64 116.70 1jgn n GLU 49 Ca 0.00 0.00 -0.26 0.00 -0.01 0.00 0.00 57.16 56.89 1jgn n GLU 49 Cb 0.17 -1.26 0.08 0.00 -1.01 0.00 0.00 31.44 29.41 1jgn n GLU 49 CO 0.00 0.00 0.00 -1.50 0.09 0.00 0.00 177.13 175.72 1jgn s ILE 50 N -1.29 2.22 0.46 -3.67 2.07 -0.70 -5.05 121.20 115.24 1jgn s ILE 50 Ca 0.00 -0.23 -0.22 0.00 -1.41 0.00 0.00 60.65 58.79 1jgn s ILE 50 Cb 0.00 -2.99 -0.08 0.00 0.13 0.00 0.00 42.46 39.52 1jgn s ILE 50 CO 0.00 0.00 1.12 -1.81 -1.91 0.00 0.00 174.94 172.34 1jgn s ASP 51 N -4.54 6.26 0.14 4.50 1.01 -1.26 -4.95 116.67 117.83 1jgn s ASP 51 Ca 0.61 2.19 0.06 0.00 0.71 0.00 0.00 52.55 56.11 1jgn s ASP 51 Cb -0.10 -2.59 -0.12 0.00 1.01 0.00 0.00 42.92 41.11 1jgn s ASP 51 CO 0.46 -0.85 1.32 -1.13 0.21 0.00 0.00 175.17 175.18 1jgn h ASN 52 N 1.98 0.07 0.67 0.27 -0.73 -1.96 -1.81 115.58 114.08 1jgn h ASN 52 Ca -0.49 -0.07 -0.15 0.00 1.87 0.00 0.00 56.30 57.45 1jgn h ASN 52 Cb 1.24 -0.02 -0.02 0.00 0.27 0.00 0.00 38.32 39.79 1jgn h ASN 52 CO 0.60 0.99 -0.71 0.28 -0.37 0.00 0.00 177.43 178.22 1jgn h SER 53 N 0.02 0.04 1.67 1.15 0.02 -2.01 -2.93 113.55 111.51 1jgn h SER 53 Ca -0.03 -0.03 -0.05 0.00 -0.84 0.00 0.00 61.79 60.84 1jgn h SER 53 Cb 1.67 -0.01 -0.01 0.00 0.14 0.00 0.00 62.40 64.19 1jgn h SER 53 CO 0.13 0.74 -0.26 1.05 -1.14 0.00 0.00 176.83 177.36 1jgn h GLU 54 N 0.02 0.00 -0.17 3.45 -0.00 -1.93 -3.22 114.58 112.72 1jgn h GLU 54 Ca -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 59.36 59.34 1jgn h GLU 54 Cb 1.26 0.00 -0.01 0.00 -0.00 0.00 0.00 28.75 30.01 1jgn h GLU 54 CO 0.10 0.26 0.06 1.37 -0.00 0.00 0.00 179.01 180.80 1jgn h LEU 55 N 0.00 0.24 -0.79 3.06 8.10 -1.13 -2.07 115.31 122.71 1jgn h LEU 55 Ca -0.00 -0.18 -0.01 0.00 0.11 0.00 0.00 57.88 57.80 1jgn h LEU 55 Cb 1.16 -0.06 -0.04 0.00 -0.44 0.00 0.00 40.66 41.28 1jgn h LEU 55 CO 0.03 0.36 0.45 0.17 -4.11 0.00 0.00 178.44 175.34 1jgn h LEU 56 N 0.11 0.97 -0.69 0.17 8.10 -1.61 0.13 115.31 122.50 1jgn h LEU 56 Ca 0.06 -0.08 0.00 0.00 0.11 0.00 0.00 57.88 57.96 1jgn h LEU 56 Cb 0.19 -0.25 0.00 0.00 -0.44 0.00 0.00 40.66 40.17 1jgn h LEU 56 CO -0.00 0.78 0.00 1.57 -4.11 0.00 0.00 178.44 176.67 1jgn n HIS 57 N -4.44 0.51 0.03 0.17 -0.00 -1.08 -2.80 115.22 107.60 1jgn n HIS 57 Ca 0.08 0.23 -0.06 0.00 0.46 0.00 0.00 57.72 58.42 1jgn n HIS 57 Cb 0.08 -0.87 -0.04 0.00 -0.12 0.00 0.00 29.99 29.03 1jgn n HIS 57 CO 0.00 0.00 0.00 0.52 0.46 0.00 0.00 176.34 177.32 1jgn h MET 58 N 0.00 -0.17 0.00 1.57 2.86 -0.25 -2.07 114.93 116.87 1jgn h MET 58 Ca 0.00 0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.65 1jgn h MET 58 Cb 0.16 0.04 0.00 0.00 0.06 0.00 0.00 31.60 31.86 1jgn h MET 58 CO 0.00 0.10 0.00 1.47 1.06 0.00 0.00 176.91 179.54 1jgn n LEU 59 N -4.88 0.10 0.07 1.22 -0.00 -1.16 -0.30 117.00 112.06 1jgn n LEU 59 Ca -0.05 0.54 0.11 0.00 -0.00 0.00 0.00 56.01 56.61 1jgn n LEU 59 Cb 0.18 -0.54 -0.02 0.00 -0.00 0.00 0.00 43.42 43.03 1jgn n LEU 59 CO 0.14 -0.46 -0.12 1.21 -0.00 0.00 0.00 177.39 178.16 1jgn n GLU 60 N -1.63 0.56 -3.87 1.47 4.07 -1.12 -4.62 120.64 115.50 1jgn n GLU 60 Ca 0.01 0.04 -0.30 0.00 -0.06 0.00 0.00 57.16 56.86 1jgn n GLU 60 Cb 0.08 -1.73 -0.13 0.00 -0.06 0.00 0.00 31.44 29.59 1jgn n GLU 60 CO 0.00 0.00 0.00 0.45 -0.06 0.00 0.00 177.13 177.52 1jgn s SER 61 N -4.97 4.16 0.44 4.31 0.15 0.59 -4.95 113.70 113.43 1jgn s SER 61 Ca -0.01 -3.03 0.12 0.00 0.70 0.00 0.00 55.95 53.72 1jgn s SER 61 Cb 0.11 -1.47 0.97 0.00 -1.71 0.00 0.00 66.02 63.93 1jgn s SER 61 CO 0.81 -0.22 2.01 1.55 1.20 0.00 0.00 173.24 178.60 1jgn h PRO 62 N 6.39 0.16 0.02 5.44 0.13 -1.82 0.14 132.00 142.45 1jgn h PRO 62 Ca -0.03 -0.02 -0.05 0.00 -0.87 0.00 0.00 66.00 65.03 1jgn h PRO 62 Cb 0.88 -0.03 0.00 0.00 0.13 0.00 0.00 31.00 31.99 1jgn h PRO 62 CO 0.64 0.23 -0.20 0.93 -0.23 0.00 0.00 178.00 179.37 1jgn h GLU 63 N 0.15 0.10 -0.10 0.86 5.08 -1.92 -2.98 114.58 115.77 1jgn h GLU 63 Ca 0.04 -0.13 -0.03 0.00 -1.00 0.00 0.00 59.36 58.23 1jgn h GLU 63 Cb 0.21 0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.50 1jgn h GLU 63 CO 0.01 0.97 -0.07 0.77 -1.00 0.00 0.00 179.01 179.69 1jgn h SER 64 N -0.71 0.23 0.47 1.42 0.02 -1.90 -3.09 113.55 110.00 1jgn h SER 64 Ca -0.03 -0.44 -0.02 0.00 -0.84 0.00 0.00 61.79 60.46 1jgn h SER 64 Cb 1.05 -0.06 -0.00 0.00 0.14 0.00 0.00 62.40 63.52 1jgn h SER 64 CO 0.04 0.63 -0.29 0.25 -1.14 0.00 0.00 176.83 176.31 1jgn h LEU 65 N -0.16 -0.74 -1.78 5.07 5.85 -0.88 -2.75 115.31 119.92 1jgn h LEU 65 Ca 0.02 0.04 0.30 0.00 0.84 0.00 0.00 57.88 59.08 1jgn h LEU 65 Cb 0.55 0.21 -0.06 0.00 0.37 0.00 0.00 40.66 41.73 1jgn h LEU 65 CO 0.02 -0.45 0.75 -0.09 -0.34 0.00 0.00 178.44 178.33 1jgn h ARG 66 N -0.72 0.13 -0.51 1.25 2.43 -1.65 0.44 114.38 115.75 1jgn h ARG 66 Ca -0.06 -0.01 0.02 0.00 -0.81 0.00 0.00 59.98 59.12 1jgn h ARG 66 Cb 0.57 -0.03 -0.03 0.00 -0.42 0.00 0.00 29.97 30.06 1jgn h ARG 66 CO 0.06 0.09 0.30 0.77 -1.51 0.00 0.00 179.97 179.69 1jgn h SER 67 N 0.14 0.49 0.41 -3.80 0.02 -1.40 0.47 113.55 109.87 1jgn h SER 67 Ca 0.55 0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 61.48 1jgn h SER 67 Cb 1.89 -0.10 0.00 0.00 0.14 0.00 0.00 62.40 64.33 1jgn h SER 67 CO -0.11 0.35 -0.20 0.11 -1.14 0.00 0.00 176.83 175.84 1jgn h LYS 68 N 0.61 -0.53 -0.00 3.45 1.57 0.00 -2.99 116.57 118.67 1jgn h LYS 68 Ca 0.21 0.04 0.00 0.00 -1.87 0.00 0.00 60.65 59.02 1jgn h LYS 68 Cb 0.02 0.12 -0.00 0.00 0.08 0.00 0.00 32.23 32.45 1jgn h LYS 68 CO -0.09 -0.35 0.13 0.28 -0.57 0.00 0.00 179.45 178.84 1jgn h VAL 69 N -0.70 0.01 -0.10 0.50 2.07 -1.40 -0.38 116.25 116.26 1jgn h VAL 69 Ca -0.06 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.50 1jgn h VAL 69 Cb 0.42 0.88 -0.04 0.00 -1.52 0.00 0.00 31.29 31.03 1jgn h VAL 69 CO 0.09 0.00 -0.11 -0.78 0.02 0.00 0.00 177.57 176.79 1jgn h ASP 70 N 0.00 -0.34 0.48 0.57 3.58 0.10 0.18 116.42 120.99 1jgn h ASP 70 Ca 0.00 0.07 -0.09 0.00 0.42 0.00 0.00 57.03 57.43 1jgn h ASP 70 Cb 0.25 0.17 -0.01 0.00 1.72 0.00 0.00 39.33 41.46 1jgn h ASP 70 CO -0.00 -0.15 -0.41 -0.08 -2.88 0.00 0.00 179.24 175.72 1jgn h GLU 71 N -0.14 0.00 -0.92 0.28 4.57 -1.09 -2.69 114.58 114.59 1jgn h GLU 71 Ca 0.07 0.00 0.04 0.00 -1.18 0.00 0.00 59.36 58.29 1jgn h GLU 71 Cb 0.25 0.00 -0.05 0.00 -0.16 0.00 0.00 28.75 28.78 1jgn h GLU 71 CO -0.18 0.41 0.59 0.00 -1.18 0.00 0.00 179.01 178.65 1jgn h ALA 72 N 1.59 1.21 -0.19 2.92 0.00 -0.42 0.15 119.26 124.52 1jgn h ALA 72 Ca -0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 54.84 1jgn h ALA 72 Cb 0.76 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 1jgn h ALA 72 CO 0.05 0.45 0.01 0.28 0.00 0.00 0.00 179.25 180.05 1jgn h VAL 73 N 1.15 1.12 -0.30 0.00 2.07 -0.40 -2.20 116.25 117.69 1jgn h VAL 73 Ca 0.37 -0.46 -0.17 0.00 0.82 0.00 0.00 66.70 67.26 1jgn h VAL 73 Cb 0.01 0.97 -0.00 0.00 -1.52 0.00 0.00 31.29 30.75 1jgn h VAL 73 CO -0.12 0.15 -0.47 0.00 0.02 0.00 0.00 177.57 177.15 1jgn h ALA 74 N 1.74 0.60 -0.09 1.67 0.00 -0.73 -2.81 119.26 119.65 1jgn h ALA 74 Ca 0.07 -0.48 0.03 0.00 0.00 0.00 0.00 54.91 54.52 1jgn h ALA 74 Cb 0.18 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 17.87 1jgn h ALA 74 CO 0.00 0.68 0.07 -0.39 0.00 0.00 0.00 179.25 179.61 1jgn h VAL 75 N 0.63 0.75 -0.04 0.00 -1.51 -0.41 -1.26 116.25 114.40 1jgn h VAL 75 Ca 0.03 0.00 -0.02 0.00 -1.23 0.00 0.00 66.70 65.48 1jgn h VAL 75 Cb 1.05 0.95 -0.00 0.00 -2.13 0.00 0.00 31.29 31.16 1jgn h VAL 75 CO 0.10 0.00 -0.07 0.25 -1.23 0.00 0.00 177.57 176.63 1jgn h LEU 76 N 0.00 0.12 -1.67 4.19 7.12 -1.36 -0.93 115.31 122.78 1jgn h LEU 76 Ca 0.04 -0.55 0.00 0.00 0.13 0.00 0.00 57.88 57.50 1jgn h LEU 76 Cb 0.19 -0.04 -0.02 0.00 -0.53 0.00 0.00 40.66 40.27 1jgn h LEU 76 CO -0.00 0.65 0.21 1.56 -0.13 0.00 0.00 178.44 180.73 1jgn h GLN 77 N -0.40 0.43 0.00 1.25 1.08 -1.22 -0.33 115.11 115.92 1jgn h GLN 77 Ca 0.00 -0.03 -0.00 0.00 -1.45 0.00 0.00 58.65 57.17 1jgn h GLN 77 Cb 0.63 -0.10 -0.00 0.00 -0.05 0.00 0.00 27.48 27.96 1jgn h GLN 77 CO 0.01 0.29 -0.10 0.00 -0.95 0.00 0.00 178.83 178.09 1jgn h ALA 78 N 1.79 0.95 0.72 3.87 0.00 -1.22 -3.10 119.26 122.26 1jgn h ALA 78 Ca 0.12 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 54.99 1jgn h ALA 78 Cb -0.04 -0.00 0.01 0.00 0.00 0.00 0.00 17.79 17.75 1jgn h ALA 78 CO -0.02 0.01 -0.35 1.25 0.00 0.00 0.00 179.25 180.14 1jgn h HIS 79 N 0.00 -0.89 0.00 0.00 6.17 0.40 -2.21 115.15 118.61 1jgn h HIS 79 Ca -0.00 -0.02 0.00 0.00 0.71 0.00 0.00 60.37 61.06 1jgn h HIS 79 Cb 1.01 0.30 0.00 0.00 2.52 0.00 0.00 27.41 31.23 1jgn h HIS 79 CO 0.00 -0.56 0.00 1.04 0.71 0.00 0.00 177.93 179.12 1jgn n GLN 80 N -4.95 0.01 0.04 5.26 6.02 -1.16 -2.11 117.38 120.49 1jgn n GLN 80 Ca -0.12 0.22 -0.08 0.00 -0.01 0.00 0.00 57.00 57.01 1jgn n GLN 80 Cb 0.38 -1.53 -0.05 0.00 1.02 0.00 0.00 30.24 30.06 1jgn n GLN 80 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1jgn h ALA 81 N 2.57 -0.20 0.00 -1.58 0.00 -1.43 -2.28 119.26 116.35 1jgn h ALA 81 Ca 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.73 1jgn h ALA 81 Cb 0.31 0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.17 1jgn h ALA 81 CO 0.00 -0.22 -0.02 1.63 0.00 0.00 0.00 179.25 180.64 1jgn n LYS 82 N -4.89 0.16 -0.08 0.00 4.01 -0.85 -3.05 118.16 113.46 1jgn n LYS 82 Ca -0.06 0.13 -0.19 0.00 -0.51 0.00 0.00 58.31 57.68 1jgn n LYS 82 Cb 0.21 -1.68 -0.12 0.00 -0.51 0.00 0.00 35.03 32.92 1jgn n LYS 82 CO 0.00 0.00 0.00 1.49 -1.11 0.00 0.00 177.40 177.78 1jgn h GLU 83 N 0.00 0.02 0.00 1.97 4.81 -1.53 -3.33 114.58 116.51 1jgn h GLU 83 Ca 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.20 1jgn h GLU 83 Cb 0.64 0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.03 1jgn h GLU 83 CO 0.00 1.01 0.00 0.00 -0.73 0.00 0.00 179.01 179.29 1jgn n ALA 84 N -3.10 2.47 0.27 2.92 0.00 -0.86 -3.36 120.51 118.85 1jgn n ALA 84 Ca -0.24 -0.13 0.13 0.00 0.00 0.00 0.00 53.44 53.21 1jgn n ALA 84 Cb 0.62 -1.33 0.73 0.00 0.00 0.00 0.00 19.45 19.47 1jgn n ALA 84 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1jgn h ALA 85 N 3.45 1.21 0.04 0.00 0.00 -1.65 -2.36 119.26 119.96 1jgn h ALA 85 Ca 0.00 -0.10 -0.22 0.00 0.00 0.00 0.00 54.91 54.58 1jgn h ALA 85 Cb 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 1jgn h ALA 85 CO 0.00 0.14 -1.02 1.96 0.00 0.00 0.00 179.25 180.33 1jgn h GLN 86 N 0.00 0.16 -1.28 0.00 4.20 -1.81 -3.26 115.11 113.13 1jgn h GLN 86 Ca -0.00 -0.23 -0.45 0.00 0.06 0.00 0.00 58.65 58.03 1jgn h GLN 86 Cb 0.37 0.08 -0.20 0.00 0.30 0.00 0.00 27.48 28.03 1jgn h GLN 86 CO 0.01 1.05 0.58 1.17 -0.67 0.00 0.00 178.83 180.97 1jgn n LYS 87 N -3.53 2.11 -0.65 1.46 3.00 -0.89 -4.61 118.16 115.05 1jgn n LYS 87 Ca -0.04 -2.22 -0.09 0.00 -0.00 0.00 0.00 58.31 55.96 1jgn n LYS 87 Cb 0.91 -1.87 0.03 0.00 0.00 0.00 0.00 35.03 34.10 1jgn n LYS 87 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1jgn n ALA 88 N -0.21 4.39 -2.35 3.14 0.00 -1.22 -4.92 120.51 119.34 1jgn n ALA 88 Ca 0.43 -0.93 -0.41 0.00 0.00 0.00 0.00 53.44 52.52 1jgn n ALA 88 Cb 0.70 -1.20 -0.04 0.00 0.00 0.00 0.00 19.45 18.91 1jgn n ALA 88 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1jgn s VAL 89 N -1.25 4.44 -0.16 0.00 1.01 -1.26 -4.97 120.40 118.21 1jgn s VAL 89 Ca 0.18 1.94 -0.22 0.00 0.00 0.00 0.00 61.98 63.88 1jgn s VAL 89 Cb 0.14 -4.24 -0.19 0.00 0.00 0.00 0.00 36.38 32.09 1jgn s VAL 89 CO 0.00 0.26 0.43 -0.55 0.00 0.00 0.00 175.10 175.24 1jgn h ASN 90 N 5.90 0.00 -2.01 3.32 7.08 -2.02 -3.40 115.58 124.45 1jgn h ASN 90 Ca -0.43 -0.65 -0.75 0.00 -3.08 0.00 0.00 56.30 51.39 1jgn h ASN 90 Cb 1.21 0.00 -0.18 0.00 -2.08 0.00 0.00 38.32 37.27 1jgn h ASN 90 CO 0.73 1.10 1.51 -1.20 -2.08 0.00 0.00 177.43 177.49 1jgn n SER 91 N -4.57 5.25 -0.02 6.14 7.64 -1.26 -4.77 113.62 122.02 1jgn n SER 91 Ca -0.16 -3.04 -0.01 0.00 1.01 0.00 0.00 58.87 56.67 1jgn n SER 91 Cb 0.48 -1.52 -0.00 0.00 -1.01 0.00 0.00 64.21 62.16 1jgn n SER 91 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1jgn h ALA 92 N 6.56 -0.05 -2.29 -0.43 0.00 -2.02 -3.47 119.26 117.57 1jgn h ALA 92 Ca 0.33 -0.01 -0.48 0.00 0.00 0.00 0.00 54.91 54.75 1jgn h ALA 92 Cb 0.78 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.58 1jgn h ALA 92 CO 1.37 -0.05 -0.30 0.95 0.00 0.00 0.00 179.25 181.22 1jgn s THR 93 N -1.65 5.18 -0.07 0.00 -4.23 -1.26 -5.04 115.64 108.56 1jgn s THR 93 Ca -0.01 -0.61 -0.10 0.00 -1.18 0.00 0.00 61.69 59.80 1jgn s THR 93 Cb 0.00 -3.83 -0.29 0.00 1.34 0.00 0.00 72.50 69.72 1jgn s THR 93 CO 0.02 -0.40 0.57 1.23 -0.54 0.00 0.00 174.62 175.50 1jgn h GLY 94 N 1.18 0.40 -7.39 3.99 0.00 -2.01 -3.45 103.07 95.79 1jgn h GLY 94 Ca -0.50 -1.03 -0.67 0.00 0.00 0.00 0.00 47.33 45.12 1jgn h GLY 94 CO 0.63 0.91 -0.61 0.14 0.00 0.00 0.00 176.54 177.60 1jgn s VAL 95 N -2.57 4.13 -1.47 4.60 1.01 -1.26 -5.01 120.40 119.82 1jgn s VAL 95 Ca -0.18 -0.55 -0.12 0.00 0.00 0.00 0.00 61.98 61.12 1jgn s VAL 95 Cb 0.06 -3.09 -0.03 0.00 0.00 0.00 0.00 36.38 33.32 1jgn s VAL 95 CO 0.83 0.13 2.54 -0.81 0.00 0.00 0.00 175.10 177.78 1jgn n PRO 96 N 4.90 3.12 0.09 2.72 -0.04 -1.26 -4.55 135.00 139.98 1jgn n PRO 96 Ca -0.15 -2.32 -0.16 0.00 -0.04 0.00 0.00 63.50 60.83 1jgn n PRO 96 Cb 0.49 -3.01 -0.14 0.00 -0.04 0.00 0.00 33.50 30.80 1jgn n PRO 96 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1jgn h THR 97 N 3.55 1.39 0.00 0.52 1.03 -2.00 -3.55 112.91 113.85 1jgn h THR 97 Ca 0.70 -2.98 0.00 0.00 -0.01 0.00 0.00 66.41 64.12 1jgn h THR 97 Cb 0.46 2.89 0.00 0.00 -1.07 0.00 0.00 68.15 70.43 1jgn h THR 97 CO 1.83 0.87 0.00 1.33 -0.01 0.00 0.00 175.52 179.53