#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jgn s PRO 2 N 0.00 4.24 0.31 1.61 0.04 -1.26 -5.01 135.00 134.93 1jgn s PRO 2 Ca 0.00 2.02 -0.05 0.00 0.04 0.00 0.00 61.00 63.01 1jgn s PRO 2 Cb 0.00 -3.70 -0.05 0.00 0.04 0.00 0.00 34.50 30.79 1jgn s PRO 2 CO 0.00 -0.67 0.58 -0.51 0.04 0.00 0.00 177.00 176.43 1jgn s LEU 3 N 2.95 4.03 -0.17 -3.56 1.02 -1.26 -4.98 118.68 116.71 1jgn s LEU 3 Ca 0.66 0.74 0.04 0.00 0.02 0.00 0.00 54.13 55.59 1jgn s LEU 3 Cb -0.32 -3.57 0.34 0.00 0.02 0.00 0.00 46.19 42.66 1jgn s LEU 3 CO 0.26 -0.23 1.29 0.61 0.02 0.00 0.00 176.35 178.31 1jgn n GLY 4 N -1.04 2.78 0.07 -3.19 0.00 -1.26 -4.28 105.19 98.27 1jgn n GLY 4 Ca -0.01 -0.48 -0.13 0.00 0.00 0.00 0.00 46.02 45.40 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 1.02 -0.01 -2.44 1.61 0.87 -2.02 -3.43 113.55 109.14 1jgn h SER 5 Ca 0.18 -0.79 -0.57 0.00 -1.23 0.00 0.00 61.79 59.38 1jgn h SER 5 Cb 1.60 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 63.55 1jgn h SER 5 CO 0.40 0.83 1.34 -2.16 -0.53 0.00 0.00 176.83 176.71 1jgn s PRO 6 N -2.66 3.18 -0.23 2.24 0.04 -1.26 -4.85 135.00 131.47 1jgn s PRO 6 Ca -0.17 1.47 -0.16 0.00 0.04 0.00 0.00 61.00 62.18 1jgn s PRO 6 Cb -0.02 -4.26 -0.17 0.00 0.04 0.00 0.00 34.50 30.09 1jgn s PRO 6 CO 0.63 -2.04 0.01 1.28 0.04 0.00 0.00 177.00 176.92 1jgn n LEU 7 N 10.99 2.04 0.02 -3.56 7.99 -1.26 -3.92 117.00 129.30 1jgn n LEU 7 Ca 0.25 0.34 -0.15 0.00 -0.01 0.00 0.00 56.01 56.44 1jgn n LEU 7 Cb 0.47 -0.93 -0.14 0.00 -0.11 0.00 0.00 43.42 42.71 1jgn n LEU 7 CO 0.68 0.48 -0.52 0.00 -1.51 0.00 0.00 177.39 176.52 1jgn h THR 8 N -0.83 0.92 -0.65 -5.08 1.03 -1.94 -3.06 112.91 103.30 1jgn h THR 8 Ca -0.49 -2.66 0.03 0.00 -0.01 0.00 0.00 66.41 63.28 1jgn h THR 8 Cb 1.52 2.57 -0.04 0.00 -1.07 0.00 0.00 68.15 71.14 1jgn h THR 8 CO -0.25 0.73 0.43 0.00 -0.01 0.00 0.00 175.52 176.42 1jgn h ALA 9 N 0.56 1.61 -0.17 0.00 0.00 -1.93 0.94 119.26 120.27 1jgn h ALA 9 Ca -0.30 -0.04 -0.14 0.00 0.00 0.00 0.00 54.91 54.44 1jgn h ALA 9 Cb 2.01 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 19.56 1jgn h ALA 9 CO 0.11 0.33 -0.47 1.03 0.00 0.00 0.00 179.25 180.25 1jgn h SER 10 N 0.80 0.48 -0.29 0.00 0.87 -1.68 -2.66 113.55 111.08 1jgn h SER 10 Ca 0.25 -0.23 -0.06 0.00 -1.23 0.00 0.00 61.79 60.52 1jgn h SER 10 Cb 0.02 -0.14 -0.02 0.00 -0.44 0.00 0.00 62.40 61.83 1jgn h SER 10 CO -0.07 0.88 0.00 0.24 -0.53 0.00 0.00 176.83 177.36 1jgn h MET 11 N 0.36 0.62 -0.30 2.24 2.86 -0.83 -2.02 114.93 117.85 1jgn h MET 11 Ca 0.02 -0.14 0.07 0.00 -2.06 0.00 0.00 59.70 57.58 1jgn h MET 11 Cb 0.97 -0.08 -0.07 0.00 0.06 0.00 0.00 31.60 32.47 1jgn h MET 11 CO 0.08 0.64 -0.15 -0.07 1.06 0.00 0.00 176.91 178.48 1jgn h LEU 12 N 0.59 -0.49 -1.62 1.22 4.07 -0.55 1.11 115.31 119.63 1jgn h LEU 12 Ca 0.12 0.12 -0.04 0.00 0.08 0.00 0.00 57.88 58.16 1jgn h LEU 12 Cb 0.37 0.27 -0.01 0.00 1.08 0.00 0.00 40.66 42.37 1jgn h LEU 12 CO 0.01 -0.18 -0.21 0.00 -1.08 0.00 0.00 178.44 176.98 1jgn h ALA 13 N 1.13 1.35 -0.60 1.53 0.00 -1.45 -2.39 119.26 118.83 1jgn h ALA 13 Ca 0.16 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1jgn h ALA 13 Cb 0.34 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.10 1jgn h ALA 13 CO -0.37 0.26 0.00 0.45 0.00 0.00 0.00 179.25 179.59 1jgn n SER 14 N -3.85 4.81 -2.92 0.00 2.88 0.59 -4.51 113.62 110.61 1jgn n SER 14 Ca -0.02 -2.56 -0.18 0.00 -1.33 0.00 0.00 58.87 54.79 1jgn n SER 14 Cb 0.30 -0.58 -0.01 0.00 -0.75 0.00 0.00 64.21 63.17 1jgn n SER 14 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1jgn n ALA 15 N 0.89 3.18 -0.02 -1.46 0.00 0.35 -4.97 120.51 118.48 1jgn n ALA 15 Ca 0.25 -3.64 -0.09 0.00 0.00 0.00 0.00 53.44 49.96 1jgn n ALA 15 Cb 0.93 -0.86 -0.04 0.00 0.00 0.00 0.00 19.45 19.48 1jgn n ALA 15 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 1jgn h PRO 16 N 2.95 0.04 0.00 0.00 0.11 -1.79 -3.39 132.00 129.91 1jgn h PRO 16 Ca 0.07 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.18 1jgn h PRO 16 Cb 0.94 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.05 1jgn h PRO 16 CO 0.59 0.02 0.00 -2.30 -0.21 0.00 0.00 178.00 176.10 1jgn n PRO 17 N -5.14 0.74 -1.17 1.05 -0.02 -1.26 -4.74 135.00 124.46 1jgn n PRO 17 Ca -0.03 0.00 -0.37 0.00 -2.02 0.00 0.00 63.50 61.08 1jgn n PRO 17 Cb 0.09 0.00 -0.03 0.00 -0.02 0.00 0.00 33.50 33.54 1jgn n PRO 17 CO 0.00 0.00 0.00 1.04 1.98 0.00 0.00 175.50 178.52 1jgn n GLN 18 N -0.18 2.20 -0.28 -0.52 6.02 -1.26 -4.40 117.38 118.95 1jgn n GLN 18 Ca 0.00 -1.93 0.09 0.00 -0.01 0.00 0.00 57.00 55.15 1jgn n GLN 18 Cb 0.00 -2.85 0.25 0.00 1.02 0.00 0.00 30.24 28.66 1jgn n GLN 18 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 177.06 174.14 1jgn n GLU 19 N 5.64 2.75 -0.04 -1.09 4.07 -1.26 -4.69 120.64 126.01 1jgn n GLU 19 Ca 0.52 -2.39 -0.12 0.00 -0.06 0.00 0.00 57.16 55.12 1jgn n GLU 19 Cb 0.30 -1.44 -0.08 0.00 -0.06 0.00 0.00 31.44 30.16 1jgn n GLU 19 CO 0.00 0.00 0.00 -0.56 -0.06 0.00 0.00 177.13 176.51 1jgn h GLN 20 N 3.37 -0.40 -0.04 5.31 -0.00 -1.82 0.31 115.11 121.85 1jgn h GLN 20 Ca 0.00 0.03 0.01 0.00 -0.00 0.00 0.00 58.65 58.69 1jgn h GLN 20 Cb 0.88 0.09 -0.00 0.00 -0.00 0.00 0.00 27.48 28.45 1jgn h GLN 20 CO 0.00 -0.27 0.22 1.57 -0.00 0.00 0.00 178.83 180.36 1jgn h LYS 21 N -0.41 0.00 0.00 0.06 5.09 -1.81 -0.77 116.57 118.72 1jgn h LYS 21 Ca 0.03 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.77 1jgn h LYS 21 Cb 0.51 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.84 1jgn h LYS 21 CO -0.38 0.00 0.00 0.94 -2.09 0.00 0.00 179.45 177.92 1jgn n GLN 22 N -3.09 0.00 0.00 0.07 7.27 0.07 -4.36 117.38 117.34 1jgn n GLN 22 Ca -0.01 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.06 1jgn n GLN 22 Cb 0.29 -0.64 0.00 0.00 2.41 0.00 0.00 30.24 32.30 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 -0.49 0.00 0.00 3.69 0.00 -1.04 -4.22 117.12 115.06 1jgn n MET 23 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57.70 57.70 1jgn n MET 23 Cb 0.00 -0.08 0.00 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 -1.24 -4.79 117.00 114.14 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 -0.90 3.40 0.04 1.47 0.00 -0.30 -1.23 105.19 107.67 1jgn n GLY 25 Ca 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 46.02 46.06 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 -0.07 0.00 1.61 3.07 -1.88 -3.04 114.58 114.26 1jgn h GLU 26 Ca 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 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 -0.05 0.00 -2.13 -1.40 0.00 0.00 179.01 175.43 1jgn n ARG 27 N -2.79 0.00 0.00 2.33 3.00 -0.75 -4.87 116.66 113.57 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 -0.24 6.15 4.77 -0.37 -3.46 117.00 123.85 1jgn n LEU 28 Ca 0.00 0.59 0.06 0.00 -0.03 0.00 0.00 56.01 56.63 1jgn n LEU 28 Cb 0.45 -0.09 0.13 0.00 -2.33 0.00 0.00 43.42 41.58 1jgn n LEU 28 CO 0.00 -0.09 0.48 0.33 -1.33 0.00 0.00 177.39 176.78 1jgn n PHE 29 N -0.79 0.31 -0.24 -1.77 -0.00 -1.22 -0.35 117.46 113.40 1jgn n PHE 29 Ca 0.00 0.83 -0.06 0.00 -0.00 0.00 0.00 57.45 58.22 1jgn n PHE 29 Cb 0.00 -0.93 0.05 0.00 -0.00 0.00 0.00 39.48 38.59 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 0.92 -0.15 -7.13 0.13 -1.82 1.06 132.00 125.01 1jgn h PRO 30 Ca 0.36 -0.09 -0.10 0.00 -0.87 0.00 0.00 66.00 65.30 1jgn h PRO 30 Cb 0.62 -0.19 0.00 0.00 0.13 0.00 0.00 31.00 31.56 1jgn h PRO 30 CO -0.68 0.66 -0.28 -0.07 -0.23 0.00 0.00 178.00 177.40 1jgn h LEU 31 N 0.92 0.50 -0.46 1.56 3.38 -0.72 -2.61 115.31 117.88 1jgn h LEU 31 Ca 0.24 -0.55 0.00 0.00 0.09 0.00 0.00 57.88 57.66 1jgn h LEU 31 Cb -0.02 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 40.59 1jgn h LEU 31 CO -0.04 0.96 0.00 -0.38 0.09 0.00 0.00 178.44 179.07 1jgn n ILE 32 N -4.40 0.75 -0.24 1.22 5.41 -0.68 -2.16 119.36 119.24 1jgn n ILE 32 Ca -0.07 0.08 -0.03 0.00 1.00 0.00 0.00 62.75 63.73 1jgn n ILE 32 Cb 0.46 -0.98 0.14 0.00 -0.71 0.00 0.00 39.64 38.56 1jgn n ILE 32 CO 0.00 0.00 0.00 -0.61 0.00 0.00 0.00 176.55 175.94 1jgn h GLN 33 N 0.00 1.07 -0.01 0.38 5.75 0.16 1.37 115.11 123.83 1jgn h GLN 33 Ca 0.00 -0.16 -0.08 0.00 -0.15 0.00 0.00 58.65 58.26 1jgn h GLN 33 Cb 0.47 -0.19 -0.01 0.00 1.07 0.00 0.00 27.48 28.82 1jgn h GLN 33 CO 0.00 0.84 -0.37 0.00 -2.65 0.00 0.00 178.83 176.65 1jgn h ALA 34 N 1.31 1.38 -0.75 3.38 0.00 -1.38 -1.90 119.26 121.30 1jgn h ALA 34 Ca 0.26 -0.34 -0.29 0.00 0.00 0.00 0.00 54.91 54.54 1jgn h ALA 34 Cb 0.13 -0.06 -0.17 0.00 0.00 0.00 0.00 17.79 17.69 1jgn h ALA 34 CO -0.03 0.47 0.33 -1.33 0.00 0.00 0.00 179.25 178.69 1jgn n MET 35 N -4.10 3.06 0.12 0.00 2.81 0.40 -4.63 117.12 114.78 1jgn n MET 35 Ca -0.02 -3.07 0.02 0.00 -1.81 0.00 0.00 57.70 52.82 1jgn n MET 35 Cb 0.41 -2.15 0.38 0.00 -0.71 0.00 0.00 33.22 31.15 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 1.96 0.25 -1.20 2.03 -0.00 0.25 -3.15 115.15 115.29 1jgn h HIS 36 Ca 0.36 -0.03 0.39 0.00 -0.00 0.00 0.00 60.37 61.09 1jgn h HIS 36 Cb 2.38 -0.07 -0.09 0.00 -0.00 0.00 0.00 27.41 29.63 1jgn h HIS 36 CO 1.32 0.38 0.81 -2.30 -0.00 0.00 0.00 177.93 178.14 1jgn n PRO 37 N -4.26 -0.02 0.00 5.12 -0.02 -1.26 -2.13 135.00 132.43 1jgn n PRO 37 Ca -0.01 0.91 0.00 0.00 -2.02 0.00 0.00 63.50 62.38 1jgn n PRO 37 Cb 0.28 -1.89 0.00 0.00 -0.02 0.00 0.00 33.50 31.87 1jgn n PRO 37 CO 0.00 0.00 0.00 2.41 1.98 0.00 0.00 175.50 179.89 1jgn n THR 38 N -3.96 0.00 -2.69 3.45 -1.04 -1.19 -5.00 114.28 103.85 1jgn n THR 38 Ca 0.32 0.05 -0.05 0.00 -2.04 0.00 0.00 64.05 62.32 1jgn n THR 38 Cb 1.31 -0.12 0.09 0.00 -1.82 0.00 0.00 70.33 69.79 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 -0.12 -1.67 -0.34 -4.42 0.00 -0.91 -5.01 117.00 104.54 1jgn n LEU 39 Ca 0.00 -2.38 0.28 0.00 0.00 0.00 0.00 56.01 53.91 1jgn n LEU 39 Cb 0.00 0.85 0.59 0.00 0.00 0.00 0.00 43.42 44.86 1jgn n LEU 39 CO 0.00 1.73 1.25 0.00 0.00 0.00 0.00 177.39 180.37 1jgn h ALA 40 N 2.80 2.52 -0.02 1.96 0.00 -1.77 -2.29 119.26 122.47 1jgn h ALA 40 Ca -0.23 0.04 0.03 0.00 0.00 0.00 0.00 54.91 54.75 1jgn h ALA 40 Cb 1.17 0.06 -0.06 0.00 0.00 0.00 0.00 17.79 18.97 1jgn h ALA 40 CO 0.01 -0.94 -0.40 0.78 0.00 0.00 0.00 179.25 178.71 1jgn h GLY 41 N 0.26 -0.72 1.55 0.00 0.00 -1.91 -1.92 103.07 100.32 1jgn h GLY 41 Ca 0.61 0.49 -0.22 0.00 0.00 0.00 0.00 47.33 48.21 1jgn h GLY 41 CO -0.24 -0.24 -0.91 1.70 0.00 0.00 0.00 176.54 176.85 1jgn h LYS 42 N -0.55 0.41 0.38 4.80 1.63 -1.86 -3.26 116.57 118.12 1jgn h LYS 42 Ca 0.05 -0.42 -0.00 0.00 -0.85 0.00 0.00 60.65 59.42 1jgn h LYS 42 Cb 0.63 0.12 -0.03 0.00 -0.60 0.00 0.00 32.23 32.35 1jgn h LYS 42 CO -0.32 1.09 -0.50 0.82 -3.45 0.00 0.00 179.45 177.09 1jgn h ILE 43 N 0.24 0.04 -0.88 2.00 2.04 -1.27 -1.81 117.51 117.86 1jgn h ILE 43 Ca -0.07 0.00 0.22 0.00 1.00 0.00 0.00 64.86 66.00 1jgn h ILE 43 Cb 1.54 0.04 -0.12 0.00 -0.74 0.00 0.00 36.82 37.53 1jgn h ILE 43 CO 0.16 0.00 0.36 0.00 0.00 0.00 0.00 178.15 178.67 1jgn h THR 44 N -0.91 0.46 0.00 -0.27 1.03 -1.47 -1.88 112.91 109.87 1jgn h THR 44 Ca -0.04 -0.13 0.00 0.00 -0.01 0.00 0.00 66.41 66.23 1jgn h THR 44 Cb 0.83 0.06 0.00 0.00 -1.07 0.00 0.00 68.15 67.97 1jgn h THR 44 CO -0.13 0.07 0.00 0.61 -0.01 0.00 0.00 175.52 176.06 1jgn n GLY 45 N -1.34 -2.95 0.28 2.99 0.00 -0.70 0.79 105.19 104.25 1jgn n GLY 45 Ca 0.21 0.37 0.01 0.00 0.00 0.00 0.00 46.02 46.61 1jgn n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jgn h MET 46 N 0.00 0.69 0.00 1.61 -0.00 -1.23 0.46 114.93 116.46 1jgn h MET 46 Ca 0.00 -0.04 0.00 0.00 -0.00 0.00 0.00 59.70 59.66 1jgn h MET 46 Cb 0.00 -0.16 0.00 0.00 -0.00 0.00 0.00 31.60 31.44 1jgn h MET 46 CO 0.00 0.46 0.00 1.28 -0.00 0.00 0.00 176.91 178.65 1jgn n LEU 47 N -4.79 0.00 0.06 -0.10 7.99 -0.73 -3.58 117.00 115.85 1jgn n LEU 47 Ca 0.11 0.00 0.07 0.00 -0.01 0.00 0.00 56.01 56.18 1jgn n LEU 47 Cb 0.23 0.00 0.34 0.00 -0.11 0.00 0.00 43.42 43.88 1jgn n LEU 47 CO 0.27 0.00 0.73 -0.11 -1.51 0.00 0.00 177.39 176.77 1jgn n LEU 48 N -0.72 0.27 -0.38 2.23 -0.00 0.24 -1.82 117.00 116.81 1jgn n LEU 48 Ca 0.10 0.59 0.00 0.00 -0.00 0.00 0.00 56.01 56.70 1jgn n LEU 48 Cb 0.05 -0.57 0.00 0.00 -0.00 0.00 0.00 43.42 42.89 1jgn n LEU 48 CO 0.08 -0.50 0.28 -0.62 -0.00 0.00 0.00 177.39 176.62 1jgn n GLU 49 N -1.82 0.90 -2.27 1.96 -0.58 -1.23 -4.83 120.64 112.76 1jgn n GLU 49 Ca 0.02 0.00 -0.29 0.00 -0.42 0.00 0.00 57.16 56.46 1jgn n GLU 49 Cb 0.13 -1.34 0.00 0.00 -0.57 0.00 0.00 31.44 29.65 1jgn n GLU 49 CO 0.00 0.00 0.00 -1.50 -0.48 0.00 0.00 177.13 175.15 1jgn s ILE 50 N -1.24 4.79 0.55 -3.67 2.07 -0.76 -5.05 121.20 117.91 1jgn s ILE 50 Ca 0.00 0.59 -0.19 0.00 -1.41 0.00 0.00 60.65 59.64 1jgn s ILE 50 Cb 0.00 -3.85 -0.05 0.00 0.13 0.00 0.00 42.46 38.68 1jgn s ILE 50 CO 0.00 -0.97 1.10 -1.81 -1.91 0.00 0.00 174.94 171.36 1jgn s ASP 51 N -4.04 5.75 0.11 4.50 1.11 -1.26 -4.94 116.67 117.89 1jgn s ASP 51 Ca 0.52 2.08 0.06 0.00 0.18 0.00 0.00 52.55 55.39 1jgn s ASP 51 Cb -0.11 -2.57 -0.22 0.00 1.07 0.00 0.00 42.92 41.10 1jgn s ASP 51 CO 0.48 -1.20 1.23 -1.13 1.18 0.00 0.00 175.17 175.73 1jgn h ASN 52 N 1.03 0.04 0.55 0.27 -0.73 -1.96 -2.03 115.58 112.75 1jgn h ASN 52 Ca -0.49 -0.05 -0.16 0.00 1.87 0.00 0.00 56.30 57.47 1jgn h ASN 52 Cb 1.25 -0.01 -0.01 0.00 0.27 0.00 0.00 38.32 39.81 1jgn h ASN 52 CO 0.57 1.04 -0.73 0.28 -0.37 0.00 0.00 177.43 178.22 1jgn h SER 53 N 0.01 0.18 1.00 1.15 0.02 -2.00 -3.02 113.55 110.89 1jgn h SER 53 Ca -0.04 -0.12 -0.14 0.00 -0.84 0.00 0.00 61.79 60.65 1jgn h SER 53 Cb 1.80 -0.05 -0.02 0.00 0.14 0.00 0.00 62.40 64.27 1jgn h SER 53 CO 0.13 0.84 -0.65 -0.33 -1.14 0.00 0.00 176.83 175.68 1jgn h GLU 54 N 0.10 0.00 -0.15 3.45 4.39 -1.94 -3.18 114.58 117.24 1jgn h GLU 54 Ca -0.02 0.00 0.01 0.00 0.34 0.00 0.00 59.36 59.69 1jgn h GLU 54 Cb 1.28 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.92 1jgn h GLU 54 CO 0.11 0.65 0.08 1.37 -1.16 0.00 0.00 179.01 180.06 1jgn h LEU 55 N 0.00 0.12 -0.62 1.33 8.10 -1.23 -1.14 115.31 121.87 1jgn h LEU 55 Ca -0.01 0.01 -0.00 0.00 0.11 0.00 0.00 57.88 57.99 1jgn h LEU 55 Cb 1.33 -0.02 -0.03 0.00 -0.44 0.00 0.00 40.66 41.50 1jgn h LEU 55 CO 0.08 0.09 0.38 0.25 -4.11 0.00 0.00 178.44 175.14 1jgn h LEU 56 N 0.17 0.73 -1.75 0.17 7.12 -1.60 -1.88 115.31 118.28 1jgn h LEU 56 Ca 0.06 -0.05 0.01 0.00 0.13 0.00 0.00 57.88 58.03 1jgn h LEU 56 Cb 0.01 -0.19 -0.01 0.00 -0.53 0.00 0.00 40.66 39.94 1jgn h LEU 56 CO -0.04 0.57 0.19 -0.74 -0.13 0.00 0.00 178.44 178.29 1jgn h HIS 57 N 0.84 0.32 -0.29 1.25 2.76 -1.44 -2.43 115.15 116.16 1jgn h HIS 57 Ca 0.22 0.01 -0.04 0.00 -2.20 0.00 0.00 60.37 58.36 1jgn h HIS 57 Cb -0.04 -0.11 -0.01 0.00 1.55 0.00 0.00 27.41 28.80 1jgn h HIS 57 CO -0.02 0.20 0.01 0.52 -1.30 0.00 0.00 177.93 177.34 1jgn h MET 58 N 0.34 0.50 0.00 5.26 2.86 -0.38 -1.29 114.93 122.23 1jgn h MET 58 Ca 0.11 -0.15 0.00 0.00 -2.06 0.00 0.00 59.70 57.60 1jgn h MET 58 Cb 0.03 -0.05 0.00 0.00 0.06 0.00 0.00 31.60 31.64 1jgn h MET 58 CO -0.02 0.64 0.00 1.25 1.06 0.00 0.00 176.91 179.84 1jgn h LEU 59 N 0.30 0.00 0.00 1.22 7.12 -1.22 -1.59 115.31 121.15 1jgn h LEU 59 Ca 0.08 0.00 0.00 0.00 0.13 0.00 0.00 57.88 58.09 1jgn h LEU 59 Cb 0.41 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 40.54 1jgn h LEU 59 CO 0.01 0.00 -1.05 -0.62 -0.13 0.00 0.00 178.44 176.66 1jgn n GLU 60 N -2.48 0.07 -3.84 1.25 -0.58 -0.98 -4.69 120.64 109.39 1jgn n GLU 60 Ca 0.01 -0.02 -0.29 0.00 -0.42 0.00 0.00 57.16 56.44 1jgn n GLU 60 Cb 0.19 -1.51 -0.13 0.00 -0.57 0.00 0.00 31.44 29.43 1jgn n GLU 60 CO 0.00 0.00 0.00 0.45 -0.48 0.00 0.00 177.13 177.10 1jgn s SER 61 N -3.18 4.12 0.42 1.62 0.15 -0.52 -4.95 113.70 111.35 1jgn s SER 61 Ca 0.07 -3.17 0.08 0.00 0.70 0.00 0.00 55.95 53.63 1jgn s SER 61 Cb 0.16 -1.41 0.91 0.00 -1.71 0.00 0.00 66.02 63.97 1jgn s SER 61 CO 0.85 -0.19 2.06 1.55 1.20 0.00 0.00 173.24 178.71 1jgn h PRO 62 N 6.18 0.44 0.07 5.44 0.13 -1.84 0.44 132.00 142.86 1jgn h PRO 62 Ca 0.03 -0.03 -0.15 0.00 -0.87 0.00 0.00 66.00 64.97 1jgn h PRO 62 Cb 0.86 -0.10 0.02 0.00 0.13 0.00 0.00 31.00 31.91 1jgn h PRO 62 CO 0.63 0.31 -0.64 1.05 -0.23 0.00 0.00 178.00 179.12 1jgn h GLU 63 N 0.45 0.32 0.00 0.86 -0.00 -1.92 -2.44 114.58 111.85 1jgn h GLU 63 Ca 0.12 -0.43 -0.09 0.00 -0.00 0.00 0.00 59.36 58.97 1jgn h GLU 63 Cb -0.02 0.14 -0.01 0.00 -0.00 0.00 0.00 28.75 28.86 1jgn h GLU 63 CO -0.02 1.15 -0.41 0.77 -0.00 0.00 0.00 179.01 180.49 1jgn h SER 64 N -0.31 0.00 0.03 3.06 0.02 -1.87 -3.04 113.55 111.44 1jgn h SER 64 Ca -0.10 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 60.85 1jgn h SER 64 Cb 1.42 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.96 1jgn h SER 64 CO 0.12 0.41 -0.01 0.25 -1.14 0.00 0.00 176.83 176.46 1jgn h LEU 65 N 0.00 -0.03 -1.94 5.07 5.85 -0.20 -3.08 115.31 120.97 1jgn h LEU 65 Ca -0.00 0.00 0.20 0.00 0.84 0.00 0.00 57.88 58.92 1jgn h LEU 65 Cb 1.01 0.01 -0.03 0.00 0.37 0.00 0.00 40.66 42.02 1jgn h LEU 65 CO 0.05 0.18 0.58 -0.09 -0.34 0.00 0.00 178.44 178.83 1jgn h ARG 66 N -0.44 0.00 -0.30 1.25 2.43 -1.57 0.45 114.38 116.19 1jgn h ARG 66 Ca -0.00 0.00 -0.11 0.00 -0.81 0.00 0.00 59.98 59.05 1jgn h ARG 66 Cb 0.03 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.57 1jgn h ARG 66 CO 0.01 0.00 -0.25 1.03 -1.51 0.00 0.00 179.97 179.24 1jgn h SER 67 N 0.00 0.75 0.51 -3.80 0.87 -1.66 0.15 113.55 110.38 1jgn h SER 67 Ca 0.33 -0.45 -0.03 0.00 -1.23 0.00 0.00 61.79 60.41 1jgn h SER 67 Cb 1.49 -0.21 0.01 0.00 -0.44 0.00 0.00 62.40 63.25 1jgn h SER 67 CO -0.00 1.04 -0.25 0.50 -0.53 0.00 0.00 176.83 177.59 1jgn h LYS 68 N 0.46 -0.66 0.00 2.24 3.64 -0.08 -2.82 116.57 119.34 1jgn h LYS 68 Ca 0.05 0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.48 1jgn h LYS 68 Cb 0.82 0.15 0.00 0.00 -0.41 0.00 0.00 32.23 32.79 1jgn h LYS 68 CO 0.07 -0.36 0.00 0.28 -2.27 0.00 0.00 179.45 177.17 1jgn h VAL 69 N -0.99 0.00 -0.22 2.00 2.07 -1.20 -2.04 116.25 115.87 1jgn h VAL 69 Ca -0.07 -0.18 0.04 0.00 0.82 0.00 0.00 66.70 67.31 1jgn h VAL 69 Cb 0.61 1.08 -0.04 0.00 -1.52 0.00 0.00 31.29 31.42 1jgn h VAL 69 CO 0.12 0.00 -0.05 -0.78 0.02 0.00 0.00 177.57 176.87 1jgn h ASP 70 N 0.00 -0.20 0.64 0.57 3.58 -0.42 0.22 116.42 120.82 1jgn h ASP 70 Ca 0.00 0.07 -0.04 0.00 0.42 0.00 0.00 57.03 57.47 1jgn h ASP 70 Cb 0.19 0.13 -0.01 0.00 1.72 0.00 0.00 39.33 41.37 1jgn h ASP 70 CO 0.00 -0.07 -0.21 -0.08 -2.88 0.00 0.00 179.24 176.00 1jgn h GLU 71 N 0.01 0.00 0.05 0.28 4.81 -1.35 -3.04 114.58 115.33 1jgn h GLU 71 Ca 0.11 0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.33 1jgn h GLU 71 Cb 0.16 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.54 1jgn h GLU 71 CO -0.22 0.21 -0.02 0.00 -0.73 0.00 0.00 179.01 178.24 1jgn h ALA 72 N 1.79 -0.07 -0.17 2.92 0.00 -0.41 -1.13 119.26 122.19 1jgn h ALA 72 Ca -0.00 -0.09 0.05 0.00 0.00 0.00 0.00 54.91 54.87 1jgn h ALA 72 Cb 0.59 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.40 1jgn h ALA 72 CO 0.03 -0.46 0.13 -0.39 0.00 0.00 0.00 179.25 178.56 1jgn h VAL 73 N -0.23 0.83 -0.25 0.00 -1.51 -0.87 -0.21 116.25 114.02 1jgn h VAL 73 Ca -0.01 0.00 -0.15 0.00 -1.23 0.00 0.00 66.70 65.32 1jgn h VAL 73 Cb 0.20 0.91 -0.01 0.00 -2.13 0.00 0.00 31.29 30.26 1jgn h VAL 73 CO 0.01 0.00 -0.45 0.00 -1.23 0.00 0.00 177.57 175.90 1jgn h ALA 74 N 1.90 0.75 -0.22 5.19 0.00 -1.33 -2.48 119.26 123.07 1jgn h ALA 74 Ca 0.08 -0.47 0.01 0.00 0.00 0.00 0.00 54.91 54.54 1jgn h ALA 74 Cb 0.34 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 1jgn h ALA 74 CO -0.00 0.66 0.15 -0.39 0.00 0.00 0.00 179.25 179.67 1jgn h VAL 75 N 0.51 1.03 -0.00 0.00 -1.51 0.19 -0.48 116.25 115.99 1jgn h VAL 75 Ca 0.03 -0.09 -0.00 0.00 -1.23 0.00 0.00 66.70 65.41 1jgn h VAL 75 Cb 0.98 0.75 0.00 0.00 -2.13 0.00 0.00 31.29 30.89 1jgn h VAL 75 CO 0.09 0.05 -0.01 0.25 -1.23 0.00 0.00 177.57 176.72 1jgn h LEU 76 N 0.26 0.02 -1.02 4.19 7.12 -1.33 0.83 115.31 125.36 1jgn h LEU 76 Ca 0.09 -0.59 0.12 0.00 0.13 0.00 0.00 57.88 57.62 1jgn h LEU 76 Cb 0.03 -0.00 -0.09 0.00 -0.53 0.00 0.00 40.66 40.07 1jgn h LEU 76 CO -0.02 0.61 0.63 1.56 -0.13 0.00 0.00 178.44 181.09 1jgn h GLN 77 N -0.58 0.94 0.00 1.25 1.08 -0.96 0.12 115.11 116.97 1jgn h GLN 77 Ca -0.00 -0.06 0.00 0.00 -1.45 0.00 0.00 58.65 57.14 1jgn h GLN 77 Cb 0.61 -0.21 0.00 0.00 -0.05 0.00 0.00 27.48 27.82 1jgn h GLN 77 CO 0.00 0.62 -0.14 0.00 -0.95 0.00 0.00 178.83 178.36 1jgn h ALA 78 N 1.55 0.93 0.51 3.87 0.00 -1.11 -3.19 119.26 121.81 1jgn h ALA 78 Ca 0.50 0.00 -0.03 0.00 0.00 0.00 0.00 54.91 55.38 1jgn h ALA 78 Cb 0.52 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.32 1jgn h ALA 78 CO -0.27 0.00 -0.25 1.25 0.00 0.00 0.00 179.25 179.99 1jgn h HIS 79 N 0.00 -0.64 0.00 0.00 6.17 0.18 -1.59 115.15 119.28 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 0.98 0.21 0.00 0.00 2.52 0.00 0.00 27.41 31.12 1jgn h HIS 79 CO 0.00 -0.33 0.00 1.04 0.71 0.00 0.00 177.93 179.35 1jgn n GLN 80 N -5.33 0.01 -0.02 5.26 6.02 -1.03 -2.60 117.38 119.69 1jgn n GLN 80 Ca -0.12 0.14 -0.00 0.00 -0.01 0.00 0.00 57.00 57.01 1jgn n GLN 80 Cb 0.31 -1.52 -0.00 0.00 1.02 0.00 0.00 30.24 30.05 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 2.73 -0.04 0.00 -1.58 0.00 -1.47 -3.06 119.26 115.84 1jgn h ALA 81 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1jgn h ALA 81 Cb 0.38 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.18 1jgn h ALA 81 CO 0.00 -0.03 0.00 1.57 0.00 0.00 0.00 179.25 180.79 1jgn h LYS 82 N -0.58 0.00 -0.01 0.00 2.10 -1.39 -1.75 116.57 114.94 1jgn h LYS 82 Ca -0.00 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 58.62 1jgn h LYS 82 Cb 0.02 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.35 1jgn h LYS 82 CO 0.00 0.00 -0.09 1.49 -2.00 0.00 0.00 179.45 178.86 1jgn h GLU 83 N 0.00 0.08 0.00 0.07 4.81 -1.63 -3.05 114.58 114.86 1jgn h GLU 83 Ca 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 59.36 59.16 1jgn h GLU 83 Cb 0.25 0.02 0.00 0.00 0.63 0.00 0.00 28.75 29.65 1jgn h GLU 83 CO 0.00 0.78 0.00 0.00 -0.73 0.00 0.00 179.01 179.06 1jgn n ALA 84 N -2.48 2.33 0.13 2.92 0.00 -1.08 -3.37 120.51 118.95 1jgn n ALA 84 Ca -0.09 -0.11 -0.22 0.00 0.00 0.00 0.00 53.44 53.02 1jgn n ALA 84 Cb 0.40 -1.46 -0.15 0.00 0.00 0.00 0.00 19.45 18.24 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 3.07 -0.08 -3.00 0.00 0.00 -1.33 -3.46 119.26 114.47 1jgn h ALA 85 Ca 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 54.91 54.05 1jgn h ALA 85 Cb 0.43 0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1jgn h ALA 85 CO 0.00 0.76 0.00 1.04 0.00 0.00 0.00 179.25 181.05 1jgn n GLN 86 N -3.68 -0.31 0.23 0.00 1.13 -1.16 -4.94 117.38 108.65 1jgn n GLN 86 Ca -0.14 0.00 0.12 0.00 -1.94 0.00 0.00 57.00 55.04 1jgn n GLN 86 Cb 1.07 0.00 0.39 0.00 0.11 0.00 0.00 30.24 31.81 1jgn n GLN 86 CO 0.00 0.00 0.00 -0.22 -1.44 0.00 0.00 177.06 175.40 1jgn h LYS 87 N 0.00 0.00 -5.70 -1.09 3.11 -1.90 -3.38 116.57 107.60 1jgn h LYS 87 Ca 0.00 0.00 -0.68 0.00 -2.81 0.00 0.00 60.65 57.16 1jgn h LYS 87 Cb 0.00 0.00 -0.10 0.00 -1.00 0.00 0.00 32.23 31.13 1jgn h LYS 87 CO 0.00 0.10 2.03 0.00 -2.81 0.00 0.00 179.45 178.77 1jgn s ALA 88 N -3.44 3.39 -0.44 5.00 0.00 -1.26 -4.72 121.76 120.29 1jgn s ALA 88 Ca 0.03 -2.95 0.11 0.00 0.00 0.00 0.00 51.96 49.16 1jgn s ALA 88 Cb 0.08 -4.56 0.64 0.00 0.00 0.00 0.00 23.12 19.28 1jgn s ALA 88 CO 0.63 -3.24 1.48 1.33 0.00 0.00 0.00 175.76 175.96 1jgn n VAL 89 N 6.16 2.14 -3.22 0.00 0.24 -1.26 -4.36 118.33 118.02 1jgn n VAL 89 Ca 0.46 -1.09 -0.39 0.00 -2.04 0.00 0.00 64.34 61.29 1jgn n VAL 89 Cb 0.46 -0.32 -0.06 0.00 -1.47 0.00 0.00 33.84 32.45 1jgn n VAL 89 CO 0.00 0.00 0.00 0.20 -2.14 0.00 0.00 176.83 174.89 1jgn s ASN 90 N -0.61 6.73 0.00 -1.34 0.01 -1.26 -4.93 114.94 113.54 1jgn s ASN 90 Ca 0.43 0.87 0.00 0.00 -0.71 0.00 0.00 52.86 53.45 1jgn s ASN 90 Cb 0.32 -2.32 0.00 0.00 0.41 0.00 0.00 41.25 39.66 1jgn s ASN 90 CO 0.13 -0.08 0.00 -1.20 -1.51 0.00 0.00 177.10 174.43 1jgn n SER 91 N 4.03 0.00 -3.21 -1.22 7.64 -1.26 -4.99 113.62 114.61 1jgn n SER 91 Ca -0.05 0.33 -0.11 0.00 1.01 0.00 0.00 58.87 60.05 1jgn n SER 91 Cb 0.51 -0.34 0.06 0.00 -1.01 0.00 0.00 64.21 63.43 1jgn n SER 91 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1jgn n ALA 92 N -1.52 0.07 0.56 -0.43 0.00 -1.26 -5.03 120.51 112.90 1jgn n ALA 92 Ca 0.00 -0.94 0.06 0.00 0.00 0.00 0.00 53.44 52.56 1jgn n ALA 92 Cb 0.00 0.15 -0.02 0.00 0.00 0.00 0.00 19.45 19.58 1jgn n ALA 92 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1jgn n THR 93 N -2.12 0.00 -0.13 0.00 -2.24 -1.26 -4.63 114.28 103.90 1jgn n THR 93 Ca 0.08 -0.33 -0.24 0.00 -2.27 0.00 0.00 64.05 61.30 1jgn n THR 93 Cb 0.28 1.11 -0.10 0.00 -2.10 0.00 0.00 70.33 69.52 1jgn n THR 93 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1jgn n GLY 94 N 1.08 -0.39 3.35 3.38 0.00 -1.26 -4.88 105.19 106.47 1jgn n GLY 94 Ca 0.04 -0.14 -0.42 0.00 0.00 0.00 0.00 46.02 45.51 1jgn n GLY 94 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1jgn s VAL 95 N -2.48 4.67 0.00 1.61 1.01 -1.26 -5.08 120.40 118.86 1jgn s VAL 95 Ca -0.35 -1.07 0.00 0.00 0.00 0.00 0.00 61.98 60.56 1jgn s VAL 95 Cb 0.12 -3.73 0.00 0.00 0.00 0.00 0.00 36.38 32.77 1jgn s VAL 95 CO 0.50 -0.41 0.00 -0.81 0.00 0.00 0.00 175.10 174.39 1jgn n PRO 96 N 5.03 0.95 -0.56 2.72 -0.04 -1.26 -4.39 135.00 137.45 1jgn n PRO 96 Ca -0.11 0.00 -0.06 0.00 -0.04 0.00 0.00 63.50 63.29 1jgn n PRO 96 Cb 0.45 0.00 0.04 0.00 -0.04 0.00 0.00 33.50 33.94 1jgn n PRO 96 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 1jgn n THR 97 N -0.55 0.00 0.66 0.52 -2.24 -1.26 -4.95 114.28 106.47 1jgn n THR 97 Ca 0.00 -0.24 0.08 0.00 -2.27 0.00 0.00 64.05 61.62 1jgn n THR 97 Cb 0.00 -1.75 0.07 0.00 -2.10 0.00 0.00 70.33 66.55 1jgn n THR 97 CO 0.00 0.00 0.00 0.52 -0.57 0.00 0.00 175.07 175.02