#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 3.59 -1.12 1.61 0.04 -1.26 -5.10 135.00 132.77 1jgn s PRO 2 Ca 0.00 1.34 -0.07 0.00 0.04 0.00 0.00 61.00 62.31 1jgn s PRO 2 Cb 0.00 -2.06 0.28 0.00 0.04 0.00 0.00 34.50 32.76 1jgn s PRO 2 CO 0.00 -0.60 1.36 1.47 0.04 0.00 0.00 177.00 179.27 1jgn n LEU 3 N -1.35 6.01 -4.63 -3.56 -0.00 -1.26 -5.00 117.00 107.20 1jgn n LEU 3 Ca 0.09 -5.06 -0.37 0.00 -0.00 0.00 0.00 56.01 50.67 1jgn n LEU 3 Cb 0.52 -1.39 -0.10 0.00 -0.00 0.00 0.00 43.42 42.45 1jgn n LEU 3 CO 0.42 1.48 -0.18 -0.83 -0.00 0.00 0.00 177.39 178.28 1jgn s GLY 4 N -0.08 1.96 0.20 1.47 0.00 -1.26 -5.08 107.32 104.53 1jgn s GLY 4 Ca 0.32 -0.94 -0.28 0.00 0.00 0.00 0.00 44.72 43.82 1jgn s GLY 4 CO 0.02 0.45 0.87 -0.45 0.00 0.00 0.00 173.10 173.99 1jgn s SER 5 N 1.23 7.52 0.50 1.64 0.15 -1.26 -4.95 113.70 118.52 1jgn s SER 5 Ca 0.07 1.80 0.19 0.00 0.70 0.00 0.00 55.95 58.71 1jgn s SER 5 Cb -0.14 -2.56 1.24 0.00 -1.71 0.00 0.00 66.02 62.86 1jgn s SER 5 CO 0.06 0.17 2.04 -0.65 1.20 0.00 0.00 173.24 176.06 1jgn h PRO 6 N 4.32 0.13 -5.76 5.44 0.11 -2.04 -3.34 132.00 130.86 1jgn h PRO 6 Ca -0.46 -0.01 -0.65 0.00 0.11 0.00 0.00 66.00 65.00 1jgn h PRO 6 Cb 1.20 -0.03 -0.11 0.00 0.11 0.00 0.00 31.00 32.17 1jgn h PRO 6 CO 0.67 0.08 1.55 -0.51 -0.21 0.00 0.00 178.00 179.59 1jgn s LEU 7 N -9.02 3.97 -0.02 2.35 1.02 -1.26 -4.73 118.68 110.99 1jgn s LEU 7 Ca -0.06 -1.92 0.10 0.00 0.02 0.00 0.00 54.13 52.26 1jgn s LEU 7 Cb 0.19 -2.53 -0.23 0.00 0.02 0.00 0.00 46.19 43.64 1jgn s LEU 7 CO 0.72 -1.29 0.77 0.00 0.02 0.00 0.00 176.35 176.57 1jgn h THR 8 N 6.16 1.01 -0.75 5.49 1.03 -1.96 -3.10 112.91 120.78 1jgn h THR 8 Ca 0.26 -2.82 0.02 0.00 -0.01 0.00 0.00 66.41 63.87 1jgn h THR 8 Cb 0.97 2.52 -0.04 0.00 -1.07 0.00 0.00 68.15 70.53 1jgn h THR 8 CO 1.37 0.61 0.50 0.00 -0.01 0.00 0.00 175.52 177.99 1jgn h ALA 9 N 0.92 1.52 -0.18 0.00 0.00 -1.93 0.12 119.26 119.70 1jgn h ALA 9 Ca -0.24 -0.04 -0.15 0.00 0.00 0.00 0.00 54.91 54.48 1jgn h ALA 9 Cb 1.97 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 19.48 1jgn h ALA 9 CO 0.09 0.43 -0.51 1.03 0.00 0.00 0.00 179.25 180.29 1jgn h SER 10 N 0.96 0.56 -0.45 0.00 0.87 -1.96 -2.84 113.55 110.70 1jgn h SER 10 Ca 0.29 -0.28 -0.06 0.00 -1.23 0.00 0.00 61.79 60.51 1jgn h SER 10 Cb -0.03 -0.16 -0.02 0.00 -0.44 0.00 0.00 62.40 61.75 1jgn h SER 10 CO -0.07 0.97 0.08 0.24 -0.53 0.00 0.00 176.83 177.52 1jgn h MET 11 N 0.40 0.80 -0.27 2.24 2.86 -1.02 -1.23 114.93 118.71 1jgn h MET 11 Ca 0.02 -0.18 0.06 0.00 -2.06 0.00 0.00 59.70 57.54 1jgn h MET 11 Cb 1.03 -0.11 -0.07 0.00 0.06 0.00 0.00 31.60 32.51 1jgn h MET 11 CO 0.09 0.75 -0.21 -0.07 1.06 0.00 0.00 176.91 178.54 1jgn h LEU 12 N 0.76 -0.68 -1.11 1.22 4.07 -0.59 0.58 115.31 119.57 1jgn h LEU 12 Ca 0.16 0.13 -0.08 0.00 0.08 0.00 0.00 57.88 58.18 1jgn h LEU 12 Cb 0.34 0.33 -0.01 0.00 1.08 0.00 0.00 40.66 42.40 1jgn h LEU 12 CO 0.01 -0.24 -0.23 0.00 -1.08 0.00 0.00 178.44 176.89 1jgn h ALA 13 N 0.93 1.25 -0.93 1.53 0.00 -1.47 -2.95 119.26 117.62 1jgn h ALA 13 Ca 0.15 -0.30 -0.50 0.00 0.00 0.00 0.00 54.91 54.26 1jgn h ALA 13 Cb 0.42 -0.11 -0.29 0.00 0.00 0.00 0.00 17.79 17.82 1jgn h ALA 13 CO -0.39 0.49 0.59 0.43 0.00 0.00 0.00 179.25 180.38 1jgn n SER 14 N -4.16 3.95 -3.66 0.00 7.64 0.01 -4.87 113.62 112.54 1jgn n SER 14 Ca -0.01 -3.65 -0.13 0.00 1.01 0.00 0.00 58.87 56.10 1jgn n SER 14 Cb 0.36 -0.83 -0.13 0.00 -1.01 0.00 0.00 64.21 62.61 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 -3.34 -0.60 1.17 -0.43 0.00 0.18 -4.91 121.76 113.83 1jgn s ALA 15 Ca 0.56 0.97 -0.13 0.00 0.00 0.00 0.00 51.96 53.37 1jgn s ALA 15 Cb 0.47 -1.03 0.27 0.00 0.00 0.00 0.00 23.12 22.84 1jgn s ALA 15 CO 0.09 -0.64 0.93 -0.35 0.00 0.00 0.00 175.76 175.79 1jgn n PRO 16 N 5.33 -2.37 0.17 0.00 -0.04 -1.26 -4.78 135.00 132.05 1jgn n PRO 16 Ca -0.07 -0.66 0.13 0.00 -0.04 0.00 0.00 63.50 62.86 1jgn n PRO 16 Cb 0.50 -2.13 0.67 0.00 -0.04 0.00 0.00 33.50 32.50 1jgn n PRO 16 CO 0.00 0.00 0.00 -1.00 -0.04 0.00 0.00 175.50 174.46 1jgn h PRO 17 N -2.63 0.00 0.00 0.54 0.13 -2.01 0.74 132.00 128.76 1jgn h PRO 17 Ca -0.61 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.52 1jgn h PRO 17 Cb 1.33 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.46 1jgn h PRO 17 CO 0.48 0.00 0.00 1.04 -0.23 0.00 0.00 178.00 179.29 1jgn n GLN 18 N -4.43 0.06 -0.21 0.86 1.13 -1.26 -2.47 117.38 111.05 1jgn n GLN 18 Ca 0.02 0.21 0.05 0.00 -1.94 0.00 0.00 57.00 55.34 1jgn n GLN 18 Cb 0.28 -1.60 0.15 0.00 0.11 0.00 0.00 30.24 29.18 1jgn n GLN 18 CO 0.00 0.00 0.00 0.39 -1.44 0.00 0.00 177.06 176.01 1jgn n GLU 19 N -1.70 1.94 -0.03 -1.09 -0.58 0.25 -4.55 120.64 114.88 1jgn n GLU 19 Ca 0.04 -1.19 -0.05 0.00 -0.42 0.00 0.00 57.16 55.55 1jgn n GLU 19 Cb 0.25 -1.38 -0.03 0.00 -0.57 0.00 0.00 31.44 29.71 1jgn n GLU 19 CO 0.00 0.00 0.00 -0.56 -0.48 0.00 0.00 177.13 176.09 1jgn h GLN 20 N 1.83 -0.14 0.00 3.49 3.07 -1.62 0.14 115.11 121.88 1jgn h GLN 20 Ca 0.00 0.01 0.00 0.00 0.09 0.00 0.00 58.65 58.75 1jgn h GLN 20 Cb 0.58 0.03 0.00 0.00 0.08 0.00 0.00 27.48 28.17 1jgn h GLN 20 CO 0.05 -0.10 0.16 1.57 0.09 0.00 0.00 178.83 180.60 1jgn h LYS 21 N -0.15 0.00 0.00 0.06 5.09 -1.77 0.37 116.57 120.17 1jgn h LYS 21 Ca 0.02 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.76 1jgn h LYS 21 Cb 0.20 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.53 1jgn h LYS 21 CO -0.18 0.00 0.00 0.94 -2.09 0.00 0.00 179.45 178.12 1jgn n GLN 22 N -2.86 0.00 0.00 0.07 7.27 -0.00 -4.18 117.38 117.68 1jgn n GLN 22 Ca -0.02 0.10 0.00 0.00 0.07 0.00 0.00 57.00 57.14 1jgn n GLN 22 Cb 0.21 -0.78 0.00 0.00 2.41 0.00 0.00 30.24 32.08 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 -0.79 0.00 0.00 3.69 0.00 -0.96 -4.22 117.12 114.84 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 -0.08 0.08 0.00 0.00 0.00 0.00 33.22 33.23 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 -4.80 117.00 114.13 1jgn n LEU 24 Ca 0.00 0.05 0.00 0.00 -0.00 0.00 0.00 56.01 56.06 1jgn n LEU 24 Cb 0.00 -0.05 0.00 0.00 -0.00 0.00 0.00 43.42 43.37 1jgn n LEU 24 CO 0.00 -0.05 0.00 0.61 -0.00 0.00 0.00 177.39 177.95 1jgn n GLY 25 N -0.86 2.84 0.01 1.47 0.00 0.11 -1.10 105.19 107.65 1jgn n GLY 25 Ca 0.02 0.10 -0.00 0.00 0.00 0.00 0.00 46.02 46.13 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 -0.01 0.00 1.61 3.07 -1.86 -3.04 114.58 114.34 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 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 27.91 1jgn h GLU 26 CO 0.00 -0.01 -0.00 -2.13 -1.40 0.00 0.00 179.01 175.47 1jgn n ARG 27 N -2.14 0.00 0.00 2.33 3.00 -0.86 -4.90 116.66 114.10 1jgn n ARG 27 Ca -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 57.85 57.84 1jgn n ARG 27 Cb 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 32.46 32.46 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 7.99 -0.26 -3.45 117.00 127.20 1jgn n LEU 28 Ca 0.00 0.29 0.02 0.00 -0.01 0.00 0.00 56.01 56.31 1jgn n LEU 28 Cb 0.50 0.00 0.07 0.00 -0.11 0.00 0.00 43.42 43.88 1jgn n LEU 28 CO 0.00 0.00 0.40 0.33 -1.51 0.00 0.00 177.39 176.61 1jgn n PHE 29 N -0.33 0.15 -0.30 -1.77 -0.00 -1.24 -0.48 117.46 113.49 1jgn n PHE 29 Ca 0.00 0.78 0.02 0.00 -0.00 0.00 0.00 57.45 58.25 1jgn n PHE 29 Cb 0.00 -0.82 0.16 0.00 -0.00 0.00 0.00 39.48 38.82 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 0.85 -0.04 -7.13 0.13 -1.85 1.63 132.00 125.60 1jgn h PRO 30 Ca 0.27 -0.05 -0.02 0.00 -0.87 0.00 0.00 66.00 65.33 1jgn h PRO 30 Cb 0.43 -0.19 -0.00 0.00 0.13 0.00 0.00 31.00 31.37 1jgn h PRO 30 CO -0.64 0.57 -0.06 -0.07 -0.23 0.00 0.00 178.00 177.57 1jgn h LEU 31 N 0.88 0.12 -0.41 1.56 3.38 -0.81 -2.68 115.31 117.35 1jgn h LEU 31 Ca 0.39 -0.53 0.00 0.00 0.09 0.00 0.00 57.88 57.83 1jgn h LEU 31 Cb 0.28 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.00 1jgn h LEU 31 CO -0.21 0.62 0.00 -0.38 0.09 0.00 0.00 178.44 178.56 1jgn n ILE 32 N -4.74 0.78 -0.32 1.22 5.41 -0.98 -2.26 119.36 118.47 1jgn n ILE 32 Ca -0.08 0.14 -0.05 0.00 1.00 0.00 0.00 62.75 63.76 1jgn n ILE 32 Cb 0.31 -1.00 0.08 0.00 -0.71 0.00 0.00 39.64 38.32 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 1.23 0.00 0.38 5.75 0.28 1.42 115.11 124.17 1jgn h GLN 33 Ca 0.00 -0.18 -0.07 0.00 -0.15 0.00 0.00 58.65 58.25 1jgn h GLN 33 Cb 0.41 -0.22 -0.01 0.00 1.07 0.00 0.00 27.48 28.73 1jgn h GLN 33 CO 0.00 0.95 -0.33 0.00 -2.65 0.00 0.00 178.83 176.79 1jgn h ALA 34 N 1.22 1.44 -0.75 3.38 0.00 -1.41 -1.71 119.26 121.44 1jgn h ALA 34 Ca 0.29 -0.30 -0.27 0.00 0.00 0.00 0.00 54.91 54.63 1jgn h ALA 34 Cb 0.12 -0.05 -0.16 0.00 0.00 0.00 0.00 17.79 17.70 1jgn h ALA 34 CO -0.04 0.42 0.32 -1.33 0.00 0.00 0.00 179.25 178.62 1jgn n MET 35 N -4.13 3.27 0.08 0.00 2.81 0.33 -4.62 117.12 114.86 1jgn n MET 35 Ca -0.02 -3.08 0.02 0.00 -1.81 0.00 0.00 57.70 52.81 1jgn n MET 35 Cb 0.37 -2.17 0.37 0.00 -0.71 0.00 0.00 33.22 31.08 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 2.18 0.34 -1.40 2.03 -0.00 0.28 -3.12 115.15 115.46 1jgn h HIS 36 Ca 0.33 -0.03 0.43 0.00 -0.00 0.00 0.00 60.37 61.10 1jgn h HIS 36 Cb 2.37 -0.10 -0.09 0.00 -0.00 0.00 0.00 27.41 29.60 1jgn h HIS 36 CO 1.31 0.41 0.97 -2.30 -0.00 0.00 0.00 177.93 178.32 1jgn n PRO 37 N -4.28 -0.01 0.00 5.12 -0.01 -1.26 -2.18 135.00 132.37 1jgn n PRO 37 Ca -0.00 0.95 0.00 0.00 -0.01 0.00 0.00 63.50 64.44 1jgn n PRO 37 Cb 0.26 -2.03 0.00 0.00 -0.01 0.00 0.00 33.50 31.71 1jgn n PRO 37 CO 0.00 0.00 0.00 2.41 -0.01 0.00 0.00 175.50 177.90 1jgn n THR 38 N -3.91 0.00 -2.68 3.45 -1.04 -1.18 -5.00 114.28 103.92 1jgn n THR 38 Ca 0.35 0.06 -0.05 0.00 -2.04 0.00 0.00 64.05 62.37 1jgn n THR 38 Cb 1.49 -0.15 0.11 0.00 -1.82 0.00 0.00 70.33 69.96 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 -0.14 -1.59 -0.30 -4.42 0.00 -0.93 -5.00 117.00 104.62 1jgn n LEU 39 Ca 0.00 -2.46 0.32 0.00 0.00 0.00 0.00 56.01 53.87 1jgn n LEU 39 Cb 0.00 0.97 0.70 0.00 0.00 0.00 0.00 43.42 45.09 1jgn n LEU 39 CO 0.00 1.75 1.29 0.00 0.00 0.00 0.00 177.39 180.44 1jgn h ALA 40 N 2.43 2.90 -0.33 1.96 0.00 -1.76 -2.86 119.26 121.60 1jgn h ALA 40 Ca -0.25 -0.02 0.04 0.00 0.00 0.00 0.00 54.91 54.68 1jgn h ALA 40 Cb 1.18 0.08 -0.05 0.00 0.00 0.00 0.00 17.79 18.99 1jgn h ALA 40 CO 0.04 -1.25 -0.34 0.78 0.00 0.00 0.00 179.25 178.48 1jgn h GLY 41 N 0.08 -1.44 2.00 0.00 0.00 -1.92 -2.45 103.07 99.35 1jgn h GLY 41 Ca 0.55 0.81 -0.18 0.00 0.00 0.00 0.00 47.33 48.52 1jgn h GLY 41 CO -0.07 -0.37 -0.85 1.70 0.00 0.00 0.00 176.54 176.94 1jgn h LYS 42 N -0.18 0.00 -0.03 4.80 1.63 -1.95 -3.34 116.57 117.49 1jgn h LYS 42 Ca 0.06 0.00 0.03 0.00 -0.85 0.00 0.00 60.65 59.89 1jgn h LYS 42 Cb 0.33 0.00 -0.05 0.00 -0.60 0.00 0.00 32.23 31.91 1jgn h LYS 42 CO -0.41 0.85 -0.25 0.82 -3.45 0.00 0.00 179.45 177.02 1jgn h ILE 43 N 0.00 0.42 -0.77 2.00 2.04 -1.41 -1.75 117.51 118.04 1jgn h ILE 43 Ca -0.01 0.00 0.18 0.00 1.00 0.00 0.00 64.86 66.03 1jgn h ILE 43 Cb 1.55 0.42 -0.13 0.00 -0.74 0.00 0.00 36.82 37.92 1jgn h ILE 43 CO 0.11 0.00 0.09 0.00 0.00 0.00 0.00 178.15 178.35 1jgn h THR 44 N -0.37 0.39 0.32 -0.27 1.03 -1.57 -0.76 112.91 111.68 1jgn h THR 44 Ca 0.07 -0.06 -0.00 0.00 -0.01 0.00 0.00 66.41 66.41 1jgn h THR 44 Cb 0.47 0.21 -0.03 0.00 -1.07 0.00 0.00 68.15 67.73 1jgn h THR 44 CO -0.24 0.03 -0.47 1.23 -0.01 0.00 0.00 175.52 176.06 1jgn h GLY 45 N 0.17 -1.20 0.55 2.99 0.00 -1.48 0.71 103.07 104.80 1jgn h GLY 45 Ca 0.43 0.59 0.03 0.00 0.00 0.00 0.00 47.33 48.39 1jgn h GLY 45 CO -0.62 -0.33 -0.18 0.00 0.00 0.00 0.00 176.54 175.41 1jgn h MET 46 N -0.82 -0.26 -0.00 4.80 -0.00 -0.93 -1.17 114.93 116.55 1jgn h MET 46 Ca -0.04 0.02 0.00 0.00 -0.00 0.00 0.00 59.70 59.68 1jgn h MET 46 Cb 0.75 0.06 0.00 0.00 -0.00 0.00 0.00 31.60 32.41 1jgn h MET 46 CO -0.14 -0.18 0.00 1.28 -0.00 0.00 0.00 176.91 177.88 1jgn n LEU 47 N -5.31 0.01 0.20 -0.10 7.99 -0.36 -3.59 117.00 115.83 1jgn n LEU 47 Ca -0.05 -0.00 0.14 0.00 -0.01 0.00 0.00 56.01 56.10 1jgn n LEU 47 Cb 0.23 -0.00 0.66 0.00 -0.11 0.00 0.00 43.42 44.20 1jgn n LEU 47 CO 0.24 0.00 0.93 0.25 -1.51 0.00 0.00 177.39 177.30 1jgn h LEU 48 N 0.01 0.00 -0.88 2.23 7.12 0.18 -2.38 115.31 121.58 1jgn h LEU 48 Ca 0.00 0.00 0.00 0.00 0.13 0.00 0.00 57.88 58.01 1jgn h LEU 48 Cb 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 40.13 1jgn h LEU 48 CO 0.00 0.00 0.00 -0.62 -0.13 0.00 0.00 178.44 177.69 1jgn n GLU 49 N -2.54 0.83 -2.19 1.25 -0.58 -1.24 -4.77 120.64 111.40 1jgn n GLU 49 Ca 0.00 0.00 -0.29 0.00 -0.42 0.00 0.00 57.16 56.45 1jgn n GLU 49 Cb 0.17 -1.37 0.01 0.00 -0.57 0.00 0.00 31.44 29.69 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 -1.12 4.46 0.66 -3.67 2.07 -0.90 -5.05 121.20 117.65 1jgn s ILE 50 Ca 0.00 0.48 -0.15 0.00 -1.41 0.00 0.00 60.65 59.58 1jgn s ILE 50 Cb 0.00 -3.76 -0.00 0.00 0.13 0.00 0.00 42.46 38.83 1jgn s ILE 50 CO 0.00 -0.89 1.10 -1.81 -1.91 0.00 0.00 174.94 171.43 1jgn s ASP 51 N -4.20 5.16 0.06 4.50 1.01 -1.26 -4.96 116.67 116.98 1jgn s ASP 51 Ca 0.53 1.95 0.07 0.00 0.71 0.00 0.00 52.55 55.81 1jgn s ASP 51 Cb -0.11 -2.54 -0.23 0.00 1.01 0.00 0.00 42.92 41.05 1jgn s ASP 51 CO 0.50 -1.60 1.05 0.78 0.21 0.00 0.00 175.17 176.11 1jgn h ASN 52 N -0.03 0.07 0.40 0.27 4.21 -1.97 -2.06 115.58 116.47 1jgn h ASN 52 Ca -0.46 -0.09 -0.18 0.00 1.21 0.00 0.00 56.30 56.78 1jgn h ASN 52 Cb 1.24 -0.02 -0.01 0.00 -1.12 0.00 0.00 38.32 38.41 1jgn h ASN 52 CO 0.54 1.07 -0.76 -1.28 -1.29 0.00 0.00 177.43 175.72 1jgn h SER 53 N 0.01 0.35 1.35 5.81 0.87 -2.01 -3.05 113.55 116.89 1jgn h SER 53 Ca -0.12 -0.24 -0.09 0.00 -1.23 0.00 0.00 61.79 60.10 1jgn h SER 53 Cb 1.88 -0.10 -0.01 0.00 -0.44 0.00 0.00 62.40 63.72 1jgn h SER 53 CO 0.12 0.98 -0.44 1.05 -0.53 0.00 0.00 176.83 178.01 1jgn h GLU 54 N 0.19 0.00 -0.19 2.24 4.11 -1.96 -3.18 114.58 115.79 1jgn h GLU 54 Ca -0.03 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.40 1jgn h GLU 54 Cb 1.33 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.57 1jgn h GLU 54 CO 0.12 0.44 0.12 1.37 0.07 0.00 0.00 179.01 181.14 1jgn h LEU 55 N 0.00 0.22 -1.02 3.06 8.10 -1.26 -0.82 115.31 123.59 1jgn h LEU 55 Ca -0.00 -0.02 0.04 0.00 0.11 0.00 0.00 57.88 58.00 1jgn h LEU 55 Cb 1.24 -0.05 -0.06 0.00 -0.44 0.00 0.00 40.66 41.35 1jgn h LEU 55 CO 0.06 0.17 0.66 0.25 -4.11 0.00 0.00 178.44 175.47 1jgn h LEU 56 N 0.24 1.09 -0.98 0.17 7.12 -1.57 -1.07 115.31 120.32 1jgn h LEU 56 Ca 0.07 -0.01 0.01 0.00 0.13 0.00 0.00 57.88 58.07 1jgn h LEU 56 Cb -0.01 -0.25 -0.05 0.00 -0.53 0.00 0.00 40.66 39.82 1jgn h LEU 56 CO -0.01 0.75 0.64 -0.74 -0.13 0.00 0.00 178.44 178.94 1jgn h HIS 57 N 1.27 1.24 -0.73 1.25 2.76 -1.37 -1.40 115.15 118.17 1jgn h HIS 57 Ca 0.40 0.02 -0.02 0.00 -2.20 0.00 0.00 60.37 58.57 1jgn h HIS 57 Cb -0.00 -0.42 -0.03 0.00 1.55 0.00 0.00 27.41 28.51 1jgn h HIS 57 CO -0.00 0.79 0.36 0.52 -1.30 0.00 0.00 177.93 178.30 1jgn h MET 58 N 1.33 1.04 0.00 5.26 2.86 0.07 0.41 114.93 125.89 1jgn h MET 58 Ca 0.36 -0.15 0.00 0.00 -2.06 0.00 0.00 59.70 57.85 1jgn h MET 58 Cb -0.13 -0.19 0.00 0.00 0.06 0.00 0.00 31.60 31.34 1jgn h MET 58 CO -0.07 0.81 0.00 1.25 1.06 0.00 0.00 176.91 179.95 1jgn h LEU 59 N 1.01 0.00 -0.58 1.22 6.46 -0.57 -2.34 115.31 120.51 1jgn h LEU 59 Ca 0.25 0.00 0.00 0.00 -0.12 0.00 0.00 57.88 58.01 1jgn h LEU 59 Cb 0.10 0.00 0.00 0.00 -0.73 0.00 0.00 40.66 40.03 1jgn h LEU 59 CO -0.03 0.00 -0.49 -1.84 -0.62 0.00 0.00 178.44 175.45 1jgn n GLU 60 N -3.01 1.67 -3.86 1.25 0.28 -0.45 -4.77 120.64 111.76 1jgn n GLU 60 Ca -0.00 -0.53 -0.29 0.00 -0.16 0.00 0.00 57.16 56.17 1jgn n GLU 60 Cb 0.23 -1.28 -0.13 0.00 1.43 0.00 0.00 31.44 31.69 1jgn n GLU 60 CO 0.00 0.00 0.00 0.45 -0.16 0.00 0.00 177.13 177.42 1jgn s SER 61 N -2.16 4.18 0.49 -1.84 0.15 0.13 -4.94 113.70 109.71 1jgn s SER 61 Ca 0.11 -3.17 0.15 0.00 0.70 0.00 0.00 55.95 53.74 1jgn s SER 61 Cb 0.13 -1.45 1.16 0.00 -1.71 0.00 0.00 66.02 64.15 1jgn s SER 61 CO 0.51 -0.19 2.09 1.55 1.20 0.00 0.00 173.24 178.39 1jgn h PRO 62 N 6.20 0.02 0.01 5.44 0.13 -1.86 0.20 132.00 142.13 1jgn h PRO 62 Ca 0.01 -0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.14 1jgn h PRO 62 Cb 0.86 -0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.99 1jgn h PRO 62 CO 0.64 0.08 -0.01 0.93 -0.23 0.00 0.00 178.00 179.41 1jgn h GLU 63 N 0.02 -0.01 0.02 0.86 5.08 -1.92 -3.04 114.58 115.58 1jgn h GLU 63 Ca 0.00 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1jgn h GLU 63 Cb 0.11 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.37 1jgn h GLU 63 CO 0.01 0.79 -0.01 0.77 -1.00 0.00 0.00 179.01 179.57 1jgn h SER 64 N -0.92 -0.03 0.80 1.42 0.02 -1.91 -2.97 113.55 109.97 1jgn h SER 64 Ca -0.00 -0.47 -0.03 0.00 -0.84 0.00 0.00 61.79 60.44 1jgn h SER 64 Cb 0.81 0.01 -0.00 0.00 0.14 0.00 0.00 62.40 63.36 1jgn h SER 64 CO 0.00 0.46 -0.49 0.25 -1.14 0.00 0.00 176.83 175.92 1jgn h LEU 65 N -0.52 -1.23 -1.97 5.07 7.12 -0.79 -1.88 115.31 121.11 1jgn h LEU 65 Ca -0.00 0.07 0.24 0.00 0.13 0.00 0.00 57.88 58.31 1jgn h LEU 65 Cb 0.49 0.36 -0.03 0.00 -0.53 0.00 0.00 40.66 40.95 1jgn h LEU 65 CO 0.01 -0.75 0.59 -0.09 -0.13 0.00 0.00 178.44 178.06 1jgn h ARG 66 N -1.21 0.02 -0.42 1.25 2.43 -1.66 0.61 114.38 115.41 1jgn h ARG 66 Ca -0.11 -0.00 -0.11 0.00 -0.81 0.00 0.00 59.98 58.95 1jgn h ARG 66 Cb 0.97 -0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.50 1jgn h ARG 66 CO 0.11 0.01 -0.18 0.77 -1.51 0.00 0.00 179.97 179.17 1jgn h SER 67 N 0.02 0.81 0.68 -3.80 0.02 -1.22 0.19 113.55 110.25 1jgn h SER 67 Ca 0.40 -0.28 -0.03 0.00 -0.84 0.00 0.00 61.79 61.04 1jgn h SER 67 Cb 1.55 -0.22 0.01 0.00 0.14 0.00 0.00 62.40 63.88 1jgn h SER 67 CO -0.01 0.98 -0.33 0.11 -1.14 0.00 0.00 176.83 176.44 1jgn h LYS 68 N 0.71 -0.88 0.00 3.45 1.57 0.96 -2.85 116.57 119.53 1jgn h LYS 68 Ca 0.11 0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.95 1jgn h LYS 68 Cb 0.69 0.20 0.00 0.00 0.08 0.00 0.00 32.23 33.20 1jgn h LYS 68 CO 0.05 -0.57 0.00 0.28 -0.57 0.00 0.00 179.45 178.64 1jgn h VAL 69 N -1.20 0.00 -0.25 0.50 2.07 -1.33 -1.42 116.25 114.62 1jgn h VAL 69 Ca -0.09 -0.12 0.04 0.00 0.82 0.00 0.00 66.70 67.34 1jgn h VAL 69 Cb 0.72 1.01 -0.03 0.00 -1.52 0.00 0.00 31.29 31.46 1jgn h VAL 69 CO 0.15 0.00 0.04 -0.78 0.02 0.00 0.00 177.57 177.01 1jgn h ASP 70 N 0.00 -0.01 0.42 0.57 3.58 -0.37 0.20 116.42 120.81 1jgn h ASP 70 Ca 0.00 0.04 -0.08 0.00 0.42 0.00 0.00 57.03 57.42 1jgn h ASP 70 Cb 0.13 0.06 -0.01 0.00 1.72 0.00 0.00 39.33 41.23 1jgn h ASP 70 CO 0.00 0.03 -0.37 -0.08 -2.88 0.00 0.00 179.24 175.94 1jgn h GLU 71 N 0.14 0.00 -0.74 0.28 4.81 -1.23 -2.62 114.58 115.21 1jgn h GLU 71 Ca 0.12 0.00 0.02 0.00 -0.13 0.00 0.00 59.36 59.37 1jgn h GLU 71 Cb 0.12 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 29.46 1jgn h GLU 71 CO -0.16 0.37 0.48 0.00 -0.73 0.00 0.00 179.01 178.96 1jgn h ALA 72 N 1.63 0.96 -0.05 2.92 0.00 -0.42 0.11 119.26 124.41 1jgn h ALA 72 Ca -0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 1jgn h ALA 72 Cb 0.68 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 18.19 1jgn h ALA 72 CO 0.05 0.31 -0.00 0.28 0.00 0.00 0.00 179.25 179.88 1jgn h VAL 73 N 0.96 1.04 -0.03 0.00 2.07 -0.36 -0.82 116.25 119.11 1jgn h VAL 73 Ca 0.29 -0.15 -0.16 0.00 0.82 0.00 0.00 66.70 67.50 1jgn h VAL 73 Cb -0.04 1.01 -0.01 0.00 -1.52 0.00 0.00 31.29 30.72 1jgn h VAL 73 CO -0.09 0.05 -0.70 0.00 0.02 0.00 0.00 177.57 176.85 1jgn h ALA 74 N 1.93 0.77 -0.00 1.67 0.00 -0.79 -2.94 119.26 119.90 1jgn h ALA 74 Ca 0.02 -0.61 -0.01 0.00 0.00 0.00 0.00 54.91 54.30 1jgn h ALA 74 Cb 0.06 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.76 1jgn h ALA 74 CO 0.00 0.81 -0.05 -0.39 0.00 0.00 0.00 179.25 179.63 1jgn h VAL 75 N 0.10 1.04 0.48 0.00 -1.51 0.43 -1.49 116.25 115.29 1jgn h VAL 75 Ca -0.02 -0.17 -0.02 0.00 -1.23 0.00 0.00 66.70 65.26 1jgn h VAL 75 Cb 1.24 1.09 0.00 0.00 -2.13 0.00 0.00 31.29 31.49 1jgn h VAL 75 CO 0.10 0.05 -0.23 -0.07 -1.23 0.00 0.00 177.57 176.19 1jgn h LEU 76 N 0.00 -0.54 -1.39 4.19 3.38 -1.40 0.50 115.31 120.05 1jgn h LEU 76 Ca 0.00 -0.08 0.22 0.00 0.09 0.00 0.00 57.88 58.11 1jgn h LEU 76 Cb 0.09 0.14 -0.08 0.00 0.09 0.00 0.00 40.66 40.90 1jgn h LEU 76 CO 0.01 -0.19 0.63 1.56 0.09 0.00 0.00 178.44 180.53 1jgn h GLN 77 N -0.94 0.45 0.00 1.13 1.08 -1.42 0.49 115.11 115.89 1jgn h GLN 77 Ca -0.07 -0.03 -0.17 0.00 -1.45 0.00 0.00 58.65 56.94 1jgn h GLN 77 Cb 0.59 -0.10 -0.03 0.00 -0.05 0.00 0.00 27.48 27.89 1jgn h GLN 77 CO 0.11 0.30 -0.89 0.00 -0.95 0.00 0.00 178.83 177.39 1jgn h ALA 78 N 1.61 0.54 0.00 3.87 0.00 -1.16 -3.27 119.26 120.86 1jgn h ALA 78 Ca 0.52 -0.76 -0.05 0.00 0.00 0.00 0.00 54.91 54.63 1jgn h ALA 78 Cb 1.23 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.98 1jgn h ALA 78 CO -0.24 0.99 -0.22 1.25 0.00 0.00 0.00 179.25 181.02 1jgn h HIS 79 N 0.00 0.00 0.00 0.00 6.17 0.46 -3.02 115.15 118.76 1jgn h HIS 79 Ca -0.04 0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.04 1jgn h HIS 79 Cb 1.61 0.00 0.00 0.00 2.52 0.00 0.00 27.41 31.54 1jgn h HIS 79 CO 0.00 0.22 0.00 1.04 0.71 0.00 0.00 177.93 179.90 1jgn n GLN 80 N -3.26 0.67 0.00 5.26 1.13 0.44 -2.62 117.38 118.99 1jgn n GLN 80 Ca 0.01 0.00 0.00 0.00 -1.94 0.00 0.00 57.00 55.07 1jgn n GLN 80 Cb 0.51 -1.21 0.00 0.00 0.11 0.00 0.00 30.24 29.65 1jgn n GLN 80 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1jgn n ALA 81 N -0.71 0.00 0.14 -1.58 0.00 -1.14 -3.72 120.51 113.51 1jgn n ALA 81 Ca 0.07 -0.00 0.03 0.00 0.00 0.00 0.00 53.44 53.53 1jgn n ALA 81 Cb 0.03 0.00 0.03 0.00 0.00 0.00 0.00 19.45 19.51 1jgn n ALA 81 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 177.50 179.07 1jgn h LYS 82 N 0.00 0.00 -0.02 0.00 2.10 -1.80 -3.29 116.57 113.56 1jgn h LYS 82 Ca 0.00 0.00 -0.17 0.00 -2.00 0.00 0.00 60.65 58.48 1jgn h LYS 82 Cb 0.00 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.32 1jgn h LYS 82 CO 0.00 0.47 -0.75 1.49 -2.00 0.00 0.00 179.45 178.66 1jgn h GLU 83 N 0.00 0.15 0.00 0.07 4.57 -1.75 -2.96 114.58 114.66 1jgn h GLU 83 Ca -0.01 -0.13 0.00 0.00 -1.18 0.00 0.00 59.36 58.04 1jgn h GLU 83 Cb 1.37 0.03 0.00 0.00 -0.16 0.00 0.00 28.75 29.99 1jgn h GLU 83 CO 0.06 0.83 0.00 0.00 -1.18 0.00 0.00 179.01 178.72 1jgn n ALA 84 N -2.45 1.90 0.35 2.92 0.00 -1.24 -2.53 120.51 119.47 1jgn n ALA 84 Ca -0.02 -0.08 0.14 0.00 0.00 0.00 0.00 53.44 53.48 1jgn n ALA 84 Cb 0.72 -1.24 0.58 0.00 0.00 0.00 0.00 19.45 19.51 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 2.77 1.00 0.05 0.00 0.00 -1.68 -3.29 119.26 118.11 1jgn h ALA 85 Ca 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 1jgn h ALA 85 Cb 0.10 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.89 1jgn h ALA 85 CO 0.00 0.00 -0.02 1.96 0.00 0.00 0.00 179.25 181.19 1jgn h GLN 86 N 0.00 -0.06 -5.97 0.00 4.20 -1.73 -3.40 115.11 108.15 1jgn h GLN 86 Ca 0.00 0.00 -0.53 0.00 0.06 0.00 0.00 58.65 58.18 1jgn h GLN 86 Cb 0.41 0.01 -0.08 0.00 0.30 0.00 0.00 27.48 28.12 1jgn h GLN 86 CO 0.00 -0.04 1.41 0.15 -0.67 0.00 0.00 178.83 179.68 1jgn s LYS 87 N -1.57 3.38 0.00 1.46 -0.14 -1.24 -4.75 119.74 116.87 1jgn s LYS 87 Ca -0.01 -1.06 0.30 0.00 -1.36 0.00 0.00 55.97 53.83 1jgn s LYS 87 Cb 0.00 -5.32 1.40 0.00 -1.68 0.00 0.00 37.83 32.24 1jgn s LYS 87 CO 0.03 -2.54 1.97 0.00 -0.76 0.00 0.00 175.35 174.04 1jgn n ALA 88 N 10.14 2.65 -2.54 5.17 0.00 -1.26 -4.69 120.51 129.98 1jgn n ALA 88 Ca 0.37 -0.22 -0.41 0.00 0.00 0.00 0.00 53.44 53.19 1jgn n ALA 88 Cb 0.49 -1.41 -0.03 0.00 0.00 0.00 0.00 19.45 18.50 1jgn n ALA 88 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1jgn s VAL 89 N -2.45 3.78 -0.30 0.00 0.11 -1.26 -4.97 120.40 115.31 1jgn s VAL 89 Ca 0.31 -0.04 -0.09 0.00 -2.93 0.00 0.00 61.98 59.23 1jgn s VAL 89 Cb 0.20 -4.94 -0.01 0.00 -1.53 0.00 0.00 36.38 30.10 1jgn s VAL 89 CO 0.46 -1.86 0.14 0.21 -3.33 0.00 0.00 175.10 170.72 1jgn s ASN 90 N 4.33 5.51 -1.37 3.54 3.84 -1.26 -5.00 114.94 124.53 1jgn s ASN 90 Ca 0.40 -0.45 -0.06 0.00 0.21 0.00 0.00 52.86 52.96 1jgn s ASN 90 Cb -0.05 -2.00 0.09 0.00 -0.55 0.00 0.00 41.25 38.74 1jgn s ASN 90 CO 0.06 -0.16 2.45 -1.54 -2.79 0.00 0.00 177.10 175.11 1jgn n SER 91 N 4.98 7.98 -4.57 -4.21 3.41 -1.26 -4.95 113.62 114.99 1jgn n SER 91 Ca -0.14 -3.05 -0.39 0.00 -0.26 0.00 0.00 58.87 55.02 1jgn n SER 91 Cb 0.50 -1.40 -0.03 0.00 -0.26 0.00 0.00 64.21 63.02 1jgn n SER 91 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1jgn s ALA 92 N -0.52 2.18 -0.12 7.33 0.00 -1.26 -4.77 121.76 124.60 1jgn s ALA 92 Ca 0.56 0.19 0.20 0.00 0.00 0.00 0.00 51.96 52.90 1jgn s ALA 92 Cb 0.18 -4.22 -0.27 0.00 0.00 0.00 0.00 23.12 18.81 1jgn s ALA 92 CO -0.08 -3.66 0.39 -2.37 0.00 0.00 0.00 175.76 170.03 1jgn n THR 93 N 7.75 0.73 0.00 0.00 5.66 -1.26 -4.92 114.28 122.24 1jgn n THR 93 Ca 0.31 -0.67 0.00 0.00 -3.05 0.00 0.00 64.05 60.64 1jgn n THR 93 Cb 0.51 -0.30 0.00 0.00 -1.55 0.00 0.00 70.33 68.99 1jgn n THR 93 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1jgn n GLY 94 N 1.47 0.60 3.63 1.09 0.00 -1.26 -5.06 105.19 105.65 1jgn n GLY 94 Ca -0.16 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.51 1jgn n GLY 94 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1jgn s VAL 95 N 1.88 4.29 0.00 1.61 -7.23 -1.26 -5.12 120.40 114.57 1jgn s VAL 95 Ca 0.00 -0.24 0.00 0.00 -1.81 0.00 0.00 61.98 59.93 1jgn s VAL 95 Cb 0.00 -2.84 0.00 0.00 0.56 0.00 0.00 36.38 34.10 1jgn s VAL 95 CO 0.00 0.56 0.00 -0.81 -0.31 0.00 0.00 175.10 174.54 1jgn n PRO 96 N 2.70 1.62 0.00 4.82 -0.04 -1.26 -5.02 135.00 137.81 1jgn n PRO 96 Ca -0.18 0.00 -0.00 0.00 -0.04 0.00 0.00 63.50 63.28 1jgn n PRO 96 Cb 0.53 0.00 -0.00 0.00 -0.04 0.00 0.00 33.50 33.99 1jgn n PRO 96 CO 0.00 0.00 0.00 1.15 -0.04 0.00 0.00 175.50 176.61 1jgn h THR 97 N -0.28 0.00 -0.01 0.52 2.02 -2.04 -3.54 112.91 109.57 1jgn h THR 97 Ca 0.00 -0.11 0.00 0.00 0.77 0.00 0.00 66.41 67.07 1jgn h THR 97 Cb 0.00 0.00 0.00 0.00 -1.74 0.00 0.00 68.15 66.41 1jgn h THR 97 CO 0.00 0.00 0.00 1.33 0.37 0.00 0.00 175.52 177.22