#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 4.46 -1.03 1.61 0.04 -1.26 -4.98 135.00 133.84 1jgn s PRO 2 Ca 0.00 1.85 -0.14 0.00 0.04 0.00 0.00 61.00 62.75 1jgn s PRO 2 Cb 0.00 -3.28 0.20 0.00 0.04 0.00 0.00 34.50 31.46 1jgn s PRO 2 CO 0.00 -0.18 1.14 -0.51 0.04 0.00 0.00 177.00 177.49 1jgn s LEU 3 N 0.36 5.71 -0.01 -3.56 2.01 -1.26 -4.76 118.68 117.17 1jgn s LEU 3 Ca 0.56 -2.82 0.15 0.00 0.01 0.00 0.00 54.13 52.02 1jgn s LEU 3 Cb -0.32 -2.32 0.44 0.00 0.01 0.00 0.00 46.19 44.00 1jgn s LEU 3 CO 0.33 -0.69 1.36 0.61 1.01 0.00 0.00 176.35 178.98 1jgn n GLY 4 N 4.12 2.72 0.10 -3.19 0.00 -1.26 -4.56 105.19 103.12 1jgn n GLY 4 Ca 0.26 -0.55 -0.20 0.00 0.00 0.00 0.00 46.02 45.54 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 2.82 0.06 -0.10 1.61 0.87 -2.03 -3.35 113.55 113.42 1jgn h SER 5 Ca 0.00 -0.70 0.03 0.00 -1.23 0.00 0.00 61.79 59.89 1jgn h SER 5 Cb 0.86 -0.02 -0.00 0.00 -0.44 0.00 0.00 62.40 62.80 1jgn h SER 5 CO 0.01 1.37 0.21 1.55 -0.53 0.00 0.00 176.83 179.44 1jgn h PRO 6 N -0.89 0.00 -5.49 2.24 0.13 -2.00 -3.35 132.00 122.65 1jgn h PRO 6 Ca -0.24 0.00 -0.64 0.00 -0.87 0.00 0.00 66.00 64.24 1jgn h PRO 6 Cb 1.29 0.00 -0.14 0.00 0.13 0.00 0.00 31.00 32.28 1jgn h PRO 6 CO -0.11 0.00 0.94 -0.51 -0.23 0.00 0.00 178.00 178.09 1jgn s LEU 7 N -6.74 4.38 -0.04 1.56 1.43 -1.26 -4.80 118.68 113.21 1jgn s LEU 7 Ca -0.04 -1.52 0.02 0.00 -1.03 0.00 0.00 54.13 51.55 1jgn s LEU 7 Cb 0.13 -2.46 -0.25 0.00 0.03 0.00 0.00 46.19 43.64 1jgn s LEU 7 CO 0.44 -1.32 0.67 0.00 0.23 0.00 0.00 176.35 176.36 1jgn h THR 8 N 6.11 0.91 -0.62 5.49 1.03 -1.88 -3.10 112.91 120.84 1jgn h THR 8 Ca 0.02 -2.66 0.07 0.00 -0.01 0.00 0.00 66.41 63.83 1jgn h THR 8 Cb 1.03 2.57 -0.04 0.00 -1.07 0.00 0.00 68.15 70.64 1jgn h THR 8 CO 1.22 0.73 0.41 0.00 -0.01 0.00 0.00 175.52 177.86 1jgn h ALA 9 N 0.58 1.82 -0.16 0.00 0.00 -1.94 0.21 119.26 119.78 1jgn h ALA 9 Ca -0.30 -0.02 -0.18 0.00 0.00 0.00 0.00 54.91 54.41 1jgn h ALA 9 Cb 2.01 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 19.65 1jgn h ALA 9 CO 0.11 0.07 -0.64 1.03 0.00 0.00 0.00 179.25 179.82 1jgn h SER 10 N 0.59 0.66 -0.49 0.00 0.87 -1.97 -3.03 113.55 110.19 1jgn h SER 10 Ca 0.27 -0.39 -0.06 0.00 -1.23 0.00 0.00 61.79 60.38 1jgn h SER 10 Cb 0.31 -0.19 -0.02 0.00 -0.44 0.00 0.00 62.40 62.06 1jgn h SER 10 CO -0.08 1.13 0.08 0.24 -0.53 0.00 0.00 176.83 177.66 1jgn h MET 11 N 0.42 0.87 -0.34 2.24 2.86 -0.82 -1.75 114.93 118.42 1jgn h MET 11 Ca -0.01 -0.21 0.07 0.00 -2.06 0.00 0.00 59.70 57.49 1jgn h MET 11 Cb 1.21 -0.11 -0.07 0.00 0.06 0.00 0.00 31.60 32.69 1jgn h MET 11 CO 0.12 0.82 -0.11 -0.07 1.06 0.00 0.00 176.91 178.73 1jgn h LEU 12 N 0.82 -0.38 -1.63 1.22 3.38 -0.58 1.17 115.31 119.31 1jgn h LEU 12 Ca 0.17 0.11 -0.04 0.00 0.09 0.00 0.00 57.88 58.21 1jgn h LEU 12 Cb 0.38 0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.37 1jgn h LEU 12 CO 0.01 -0.14 -0.19 0.00 0.09 0.00 0.00 178.44 178.21 1jgn h ALA 13 N 1.28 1.28 -0.61 1.53 0.00 -1.47 -2.39 119.26 118.90 1jgn h ALA 13 Ca 0.17 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1jgn h ALA 13 Cb 0.29 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.04 1jgn h ALA 13 CO -0.37 0.24 0.00 0.43 0.00 0.00 0.00 179.25 179.55 1jgn n SER 14 N -3.73 4.70 -3.13 0.00 7.64 0.71 -4.53 113.62 115.28 1jgn n SER 14 Ca -0.02 -2.49 -0.21 0.00 1.01 0.00 0.00 58.87 57.16 1jgn n SER 14 Cb 0.30 -0.57 -0.04 0.00 -1.01 0.00 0.00 64.21 62.90 1jgn n SER 14 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1jgn n ALA 15 N 0.96 2.76 -0.05 -0.43 0.00 0.37 -4.97 120.51 119.16 1jgn n ALA 15 Ca 0.25 -3.77 -0.08 0.00 0.00 0.00 0.00 53.44 49.84 1jgn n ALA 15 Cb 0.89 -0.87 -0.02 0.00 0.00 0.00 0.00 19.45 19.45 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 3.06 -0.03 0.00 0.00 0.11 -1.80 -3.39 132.00 129.95 1jgn h PRO 16 Ca 0.11 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.22 1jgn h PRO 16 Cb 0.84 0.01 0.00 0.00 0.11 0.00 0.00 31.00 31.95 1jgn h PRO 16 CO 0.59 -0.02 0.00 -0.35 -0.21 0.00 0.00 178.00 178.01 1jgn n PRO 17 N -5.23 0.26 -0.85 1.05 -0.04 -1.26 -4.76 135.00 124.17 1jgn n PRO 17 Ca -0.02 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.25 1jgn n PRO 17 Cb 0.16 0.00 -0.07 0.00 -0.04 0.00 0.00 33.50 33.55 1jgn n PRO 17 CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 1jgn n GLN 18 N -0.53 2.13 -0.28 0.54 6.02 -1.26 -4.36 117.38 119.63 1jgn n GLN 18 Ca 0.00 -1.28 0.07 0.00 -0.01 0.00 0.00 57.00 55.79 1jgn n GLN 18 Cb 0.00 -2.25 0.22 0.00 1.02 0.00 0.00 30.24 29.23 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 3.37 2.27 -0.12 -1.09 4.07 -1.26 -4.45 120.64 123.42 1jgn n GLU 19 Ca 0.45 -1.78 -0.05 0.00 -0.06 0.00 0.00 57.16 55.72 1jgn n GLU 19 Cb 0.39 -1.44 0.01 0.00 -0.06 0.00 0.00 31.44 30.35 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 2.82 -0.08 -0.24 5.31 -0.00 -1.81 0.52 115.11 121.63 1jgn h GLN 20 Ca 0.00 0.01 0.07 0.00 -0.00 0.00 0.00 58.65 58.72 1jgn h GLN 20 Cb 0.73 0.02 -0.01 0.00 -0.00 0.00 0.00 27.48 28.22 1jgn h GLN 20 CO 0.03 -0.05 0.23 1.57 -0.00 0.00 0.00 178.83 180.61 1jgn h LYS 21 N -0.08 0.00 0.00 0.06 5.09 -1.74 0.28 116.57 120.18 1jgn h LYS 21 Ca 0.19 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.93 1jgn h LYS 21 Cb 0.38 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.71 1jgn h LYS 21 CO -0.45 0.00 0.00 0.94 -2.09 0.00 0.00 179.45 177.85 1jgn n GLN 22 N -3.93 0.00 0.00 0.07 -0.06 0.15 -4.21 117.38 109.41 1jgn n GLN 22 Ca 0.03 0.17 0.00 0.00 -2.00 0.00 0.00 57.00 55.20 1jgn n GLN 22 Cb 0.37 -0.83 0.00 0.00 -4.06 0.00 0.00 30.24 25.72 1jgn n GLN 22 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1jgn n MET 23 N -1.00 0.00 0.00 3.69 0.00 -1.07 -4.18 117.12 114.56 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 -0.06 0.00 0.00 0.00 0.00 0.00 33.22 33.16 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 -4.80 117.00 114.14 1jgn n LEU 24 Ca 0.00 0.07 0.00 0.00 -0.00 0.00 0.00 56.01 56.08 1jgn n LEU 24 Cb 0.00 -0.07 0.00 0.00 -0.00 0.00 0.00 43.42 43.35 1jgn n LEU 24 CO 0.00 -0.07 0.00 0.61 -0.00 0.00 0.00 177.39 177.93 1jgn n GLY 25 N -1.04 3.42 0.04 1.47 0.00 0.99 -1.20 105.19 108.86 1jgn n GLY 25 Ca 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 46.02 46.05 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 -1.86 -3.00 114.58 114.34 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 0.02 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 -2.86 0.00 0.00 2.33 3.00 -0.87 -4.89 116.66 113.37 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 -0.25 6.15 7.99 -0.34 -3.39 117.00 127.16 1jgn n LEU 28 Ca 0.00 0.38 0.04 0.00 -0.01 0.00 0.00 56.01 56.42 1jgn n LEU 28 Cb 0.50 0.00 0.10 0.00 -0.11 0.00 0.00 43.42 43.91 1jgn n LEU 28 CO 0.00 0.00 0.45 0.33 -1.51 0.00 0.00 177.39 176.66 1jgn n PHE 29 N -0.42 0.25 -0.35 -1.77 -0.00 -1.24 -0.50 117.46 113.42 1jgn n PHE 29 Ca 0.00 0.83 -0.01 0.00 -0.00 0.00 0.00 57.45 58.28 1jgn n PHE 29 Cb 0.00 -0.90 0.13 0.00 -0.00 0.00 0.00 39.48 38.71 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 1.17 -0.08 -7.13 0.13 -1.84 1.33 132.00 125.58 1jgn h PRO 30 Ca 0.33 -0.07 -0.04 0.00 -0.87 0.00 0.00 66.00 65.35 1jgn h PRO 30 Cb 0.50 -0.26 -0.00 0.00 0.13 0.00 0.00 31.00 31.36 1jgn h PRO 30 CO -0.70 0.78 -0.11 -0.07 -0.23 0.00 0.00 178.00 177.67 1jgn h LEU 31 N 1.21 0.23 -0.41 1.56 3.38 -0.81 -2.67 115.31 117.80 1jgn h LEU 31 Ca 0.38 -0.52 0.00 0.00 0.09 0.00 0.00 57.88 57.83 1jgn h LEU 31 Cb -0.01 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 40.68 1jgn h LEU 31 CO -0.12 0.70 0.00 -0.38 0.09 0.00 0.00 178.44 178.73 1jgn n ILE 32 N -4.66 0.74 -0.25 1.22 5.41 -0.97 -2.29 119.36 118.56 1jgn n ILE 32 Ca -0.07 0.07 -0.03 0.00 1.00 0.00 0.00 62.75 63.72 1jgn n ILE 32 Cb 0.34 -0.95 0.15 0.00 -0.71 0.00 0.00 39.64 38.46 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 1.08 -0.06 0.38 5.75 0.21 1.34 115.11 123.81 1jgn h GLN 33 Ca 0.00 -0.15 -0.09 0.00 -0.15 0.00 0.00 58.65 58.26 1jgn h GLN 33 Cb 0.47 -0.20 -0.01 0.00 1.07 0.00 0.00 27.48 28.81 1jgn h GLN 33 CO 0.00 0.83 -0.37 0.00 -2.65 0.00 0.00 178.83 176.64 1jgn h ALA 34 N 1.33 1.28 -0.84 3.38 0.00 -1.40 -2.12 119.26 120.88 1jgn h ALA 34 Ca 0.26 -0.36 -0.37 0.00 0.00 0.00 0.00 54.91 54.44 1jgn h ALA 34 Cb 0.11 -0.08 -0.22 0.00 0.00 0.00 0.00 17.79 17.60 1jgn h ALA 34 CO -0.03 0.51 0.44 -1.33 0.00 0.00 0.00 179.25 178.84 1jgn n MET 35 N -4.08 2.83 0.12 0.00 2.81 0.47 -4.62 117.12 114.65 1jgn n MET 35 Ca -0.02 -3.06 0.02 0.00 -1.81 0.00 0.00 57.70 52.84 1jgn n MET 35 Cb 0.43 -2.17 0.39 0.00 -0.71 0.00 0.00 33.22 31.16 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 1.68 0.23 -1.11 2.03 -0.00 0.23 -3.17 115.15 115.05 1jgn h HIS 36 Ca 0.45 -0.03 0.37 0.00 -0.00 0.00 0.00 60.37 61.16 1jgn h HIS 36 Cb 2.56 -0.07 -0.10 0.00 -0.00 0.00 0.00 27.41 29.81 1jgn h HIS 36 CO 1.42 0.36 0.73 -2.30 -0.00 0.00 0.00 177.93 178.15 1jgn n PRO 37 N -4.27 -0.02 0.00 5.12 -0.02 -1.26 -2.13 135.00 132.41 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 0.27 -1.84 0.00 0.00 -0.02 0.00 0.00 33.50 31.91 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 -4.04 0.00 -2.69 3.45 -1.04 -1.20 -5.00 114.28 103.77 1jgn n THR 38 Ca 0.31 0.06 -0.05 0.00 -2.04 0.00 0.00 64.05 62.32 1jgn n THR 38 Cb 1.23 -0.14 0.10 0.00 -1.82 0.00 0.00 70.33 69.69 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 -0.17 -1.64 -0.32 -4.42 -0.00 -0.91 -5.01 117.00 104.53 1jgn n LEU 39 Ca 0.00 -2.41 0.29 0.00 -0.00 0.00 0.00 56.01 53.89 1jgn n LEU 39 Cb 0.00 0.90 0.63 0.00 -0.00 0.00 0.00 43.42 44.95 1jgn n LEU 39 CO 0.00 1.74 1.27 0.00 -0.00 0.00 0.00 177.39 180.40 1jgn h ALA 40 N 2.66 2.67 -0.48 1.96 0.00 -1.76 -2.69 119.26 121.61 1jgn h ALA 40 Ca -0.24 0.01 0.06 0.00 0.00 0.00 0.00 54.91 54.75 1jgn h ALA 40 Cb 1.17 0.06 -0.09 0.00 0.00 0.00 0.00 17.79 18.94 1jgn h ALA 40 CO 0.02 -1.05 -0.54 0.78 0.00 0.00 0.00 179.25 178.47 1jgn h GLY 41 N 0.19 -0.91 1.53 0.00 0.00 -1.91 -2.10 103.07 99.88 1jgn h GLY 41 Ca 0.58 0.70 -0.26 0.00 0.00 0.00 0.00 47.33 48.35 1jgn h GLY 41 CO -0.16 -0.11 -1.15 1.70 0.00 0.00 0.00 176.54 176.82 1jgn h LYS 42 N -0.34 0.38 -0.10 4.80 1.63 -1.93 -3.34 116.57 117.67 1jgn h LYS 42 Ca 0.10 -0.53 0.04 0.00 -0.85 0.00 0.00 60.65 59.41 1jgn h LYS 42 Cb 0.58 0.18 -0.05 0.00 -0.60 0.00 0.00 32.23 32.33 1jgn h LYS 42 CO -0.64 1.21 -0.25 0.82 -3.45 0.00 0.00 179.45 177.14 1jgn h ILE 43 N 0.16 0.41 -0.88 2.00 2.04 -1.38 0.04 117.51 119.89 1jgn h ILE 43 Ca -0.13 0.00 0.22 0.00 1.00 0.00 0.00 64.86 65.95 1jgn h ILE 43 Cb 1.84 0.41 -0.12 0.00 -0.74 0.00 0.00 36.82 38.20 1jgn h ILE 43 CO 0.20 0.00 0.37 0.00 0.00 0.00 0.00 178.15 178.71 1jgn h THR 44 N -0.33 0.47 0.07 -0.27 1.03 -1.53 -2.23 112.91 110.11 1jgn h THR 44 Ca 0.09 -0.13 0.00 0.00 -0.01 0.00 0.00 66.41 66.36 1jgn h THR 44 Cb 0.47 0.06 -0.02 0.00 -1.07 0.00 0.00 68.15 67.59 1jgn h THR 44 CO -0.29 0.07 -0.19 1.23 -0.01 0.00 0.00 175.52 176.33 1jgn h GLY 45 N 0.38 -1.15 0.53 2.99 0.00 -1.12 0.32 103.07 105.02 1jgn h GLY 45 Ca 0.55 0.54 0.06 0.00 0.00 0.00 0.00 47.33 48.48 1jgn h GLY 45 CO -0.54 -0.38 0.12 0.00 0.00 0.00 0.00 176.54 175.75 1jgn h MET 46 N -0.29 0.26 0.00 4.80 -0.00 -1.10 -0.04 114.93 118.56 1jgn h MET 46 Ca -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 59.70 59.68 1jgn h MET 46 Cb 0.28 -0.06 0.00 0.00 -0.00 0.00 0.00 31.60 31.83 1jgn h MET 46 CO -0.09 0.17 0.00 1.28 -0.00 0.00 0.00 176.91 178.27 1jgn n LEU 47 N -5.06 0.00 0.05 -0.10 7.99 -0.88 -3.58 117.00 115.43 1jgn n LEU 47 Ca 0.03 0.00 0.07 0.00 -0.01 0.00 0.00 56.01 56.10 1jgn n LEU 47 Cb 0.18 0.00 0.30 0.00 -0.11 0.00 0.00 43.42 43.80 1jgn n LEU 47 CO 0.24 0.00 0.71 -0.11 -1.51 0.00 0.00 177.39 176.72 1jgn n LEU 48 N -0.83 0.21 -0.32 2.23 -0.00 0.11 -1.91 117.00 116.50 1jgn n LEU 48 Ca 0.16 0.57 0.00 0.00 -0.00 0.00 0.00 56.01 56.74 1jgn n LEU 48 Cb 0.07 -0.56 0.00 0.00 -0.00 0.00 0.00 43.42 42.93 1jgn n LEU 48 CO 0.12 -0.47 0.30 -0.62 -0.00 0.00 0.00 177.39 176.72 1jgn n GLU 49 N -1.75 0.89 -2.36 1.96 -0.58 -1.23 -4.75 120.64 112.82 1jgn n GLU 49 Ca 0.02 0.00 -0.30 0.00 -0.42 0.00 0.00 57.16 56.46 1jgn n GLU 49 Cb 0.12 -1.28 -0.00 0.00 -0.57 0.00 0.00 31.44 29.70 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 -1.36 4.78 0.79 -3.67 2.07 -0.80 -5.06 121.20 117.95 1jgn s ILE 50 Ca 0.00 0.60 -0.11 0.00 -1.41 0.00 0.00 60.65 59.73 1jgn s ILE 50 Cb 0.00 -3.84 0.07 0.00 0.13 0.00 0.00 42.46 38.82 1jgn s ILE 50 CO 0.00 -0.90 1.09 -1.81 -1.91 0.00 0.00 174.94 171.40 1jgn s ASP 51 N -3.91 4.41 0.10 4.50 1.11 -1.26 -4.89 116.67 116.73 1jgn s ASP 51 Ca 0.52 1.65 0.11 0.00 0.18 0.00 0.00 52.55 55.01 1jgn s ASP 51 Cb -0.11 -2.38 -0.16 0.00 1.07 0.00 0.00 42.92 41.34 1jgn s ASP 51 CO 0.45 -2.07 1.09 0.78 1.18 0.00 0.00 175.17 176.60 1jgn h ASN 52 N -1.15 0.00 0.14 0.27 4.21 -1.97 -2.67 115.58 114.42 1jgn h ASN 52 Ca -0.45 0.00 -0.20 0.00 1.21 0.00 0.00 56.30 56.85 1jgn h ASN 52 Cb 1.24 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 38.44 1jgn h ASN 52 CO 0.54 0.86 -0.78 -1.28 -1.29 0.00 0.00 177.43 175.48 1jgn h SER 53 N 0.00 0.64 1.27 5.81 0.87 -2.00 -3.07 113.55 117.07 1jgn h SER 53 Ca -0.10 -0.43 -0.06 0.00 -1.23 0.00 0.00 61.79 59.97 1jgn h SER 53 Cb 1.74 -0.19 -0.01 0.00 -0.44 0.00 0.00 62.40 63.51 1jgn h SER 53 CO 0.09 1.20 -0.30 1.05 -0.53 0.00 0.00 176.83 178.35 1jgn h GLU 54 N 0.35 0.00 -0.24 2.24 -0.00 -1.96 -3.18 114.58 111.79 1jgn h GLU 54 Ca -0.05 0.00 -0.01 0.00 -0.00 0.00 0.00 59.36 59.30 1jgn h GLU 54 Cb 1.38 0.00 -0.01 0.00 -0.00 0.00 0.00 28.75 30.12 1jgn h GLU 54 CO 0.14 0.30 0.11 1.37 -0.00 0.00 0.00 179.01 180.93 1jgn h LEU 55 N 0.00 0.32 -0.67 3.06 8.10 -1.38 -1.85 115.31 122.89 1jgn h LEU 55 Ca -0.00 -0.13 0.04 0.00 0.11 0.00 0.00 57.88 57.89 1jgn h LEU 55 Cb 1.01 -0.08 -0.05 0.00 -0.44 0.00 0.00 40.66 41.10 1jgn h LEU 55 CO 0.04 0.37 0.41 0.25 -4.11 0.00 0.00 178.44 175.39 1jgn h LEU 56 N 0.25 0.65 -0.82 0.17 5.85 -1.54 -1.68 115.31 118.19 1jgn h LEU 56 Ca 0.08 0.01 0.05 0.00 0.84 0.00 0.00 57.88 58.86 1jgn h LEU 56 Cb 0.13 -0.13 -0.06 0.00 0.37 0.00 0.00 40.66 40.98 1jgn h LEU 56 CO -0.01 0.44 0.51 -0.74 -0.34 0.00 0.00 178.44 178.31 1jgn h HIS 57 N 0.78 0.95 -0.59 1.25 2.76 -1.48 -0.52 115.15 118.30 1jgn h HIS 57 Ca 0.28 0.03 0.00 0.00 -2.20 0.00 0.00 60.37 58.48 1jgn h HIS 57 Cb 0.07 -0.31 -0.03 0.00 1.55 0.00 0.00 27.41 28.69 1jgn h HIS 57 CO -0.05 0.51 0.38 0.52 -1.30 0.00 0.00 177.93 177.99 1jgn h MET 58 N 0.96 0.78 0.00 5.26 2.86 -0.49 0.38 114.93 124.68 1jgn h MET 58 Ca 0.35 -0.05 0.00 0.00 -2.06 0.00 0.00 59.70 57.93 1jgn h MET 58 Cb 0.10 -0.17 0.00 0.00 0.06 0.00 0.00 31.60 31.59 1jgn h MET 58 CO -0.15 0.53 0.00 1.25 1.06 0.00 0.00 176.91 179.60 1jgn h LEU 59 N 0.80 0.00 -1.65 1.22 5.85 -0.49 -1.80 115.31 119.24 1jgn h LEU 59 Ca 0.22 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.94 1jgn h LEU 59 Cb -0.07 0.00 0.00 0.00 0.37 0.00 0.00 40.66 40.96 1jgn h LEU 59 CO -0.04 0.00 0.00 -1.84 -0.34 0.00 0.00 178.44 176.22 1jgn n GLU 60 N -2.50 1.25 -3.77 1.25 -0.00 -0.29 -4.76 120.64 111.82 1jgn n GLU 60 Ca 0.01 -1.47 -0.28 0.00 -0.00 0.00 0.00 57.16 55.42 1jgn n GLU 60 Cb 0.22 -1.31 -0.12 0.00 -0.00 0.00 0.00 31.44 30.23 1jgn n GLU 60 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.13 176.01 1jgn s SER 61 N -1.31 3.89 0.38 -1.84 0.01 0.12 -4.95 113.70 110.00 1jgn s SER 61 Ca 0.19 -3.42 0.07 0.00 1.31 0.00 0.00 55.95 54.10 1jgn s SER 61 Cb 0.13 -1.29 0.80 0.00 0.21 0.00 0.00 66.02 65.87 1jgn s SER 61 CO 0.20 -0.15 2.00 -0.65 0.41 0.00 0.00 173.24 175.05 1jgn h PRO 62 N 5.77 0.64 0.03 12.44 0.11 -1.86 0.21 132.00 149.35 1jgn h PRO 62 Ca 0.12 -0.04 -0.07 0.00 0.11 0.00 0.00 66.00 66.13 1jgn h PRO 62 Cb 0.83 -0.15 0.01 0.00 0.11 0.00 0.00 31.00 31.80 1jgn h PRO 62 CO 0.61 0.43 -0.29 0.93 -0.21 0.00 0.00 178.00 179.46 1jgn h GLU 63 N 0.66 0.14 0.13 1.05 5.08 -1.92 -3.09 114.58 116.63 1jgn h GLU 63 Ca 0.25 -0.19 -0.01 0.00 -1.00 0.00 0.00 59.36 58.42 1jgn h GLU 63 Cb 0.17 0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.49 1jgn h GLU 63 CO -0.07 1.02 -0.06 0.77 -1.00 0.00 0.00 179.01 179.67 1jgn h SER 64 N -0.66 -0.15 0.64 1.42 0.02 -1.90 -3.01 113.55 109.92 1jgn h SER 64 Ca -0.05 -0.40 -0.03 0.00 -0.84 0.00 0.00 61.79 60.48 1jgn h SER 64 Cb 1.15 0.04 -0.00 0.00 0.14 0.00 0.00 62.40 63.73 1jgn h SER 64 CO 0.06 0.39 -0.39 0.25 -1.14 0.00 0.00 176.83 175.99 1jgn h LEU 65 N -0.76 -1.00 -1.60 5.07 7.12 -0.77 0.19 115.31 123.57 1jgn h LEU 65 Ca -0.02 0.06 0.26 0.00 0.13 0.00 0.00 57.88 58.30 1jgn h LEU 65 Cb 0.54 0.29 -0.07 0.00 -0.53 0.00 0.00 40.66 40.89 1jgn h LEU 65 CO 0.03 -0.61 0.67 -0.09 -0.13 0.00 0.00 178.44 178.31 1jgn h ARG 66 N -0.97 0.27 -0.32 1.25 1.12 -1.67 0.78 114.38 114.84 1jgn h ARG 66 Ca -0.09 -0.02 -0.15 0.00 -1.11 0.00 0.00 59.98 58.62 1jgn h ARG 66 Cb 0.78 -0.06 -0.01 0.00 -0.01 0.00 0.00 29.97 30.67 1jgn h ARG 66 CO 0.09 0.18 -0.39 1.03 -3.11 0.00 0.00 179.97 177.77 1jgn h SER 67 N 0.28 0.82 0.59 -3.80 0.87 -1.31 0.70 113.55 111.69 1jgn h SER 67 Ca 0.52 -0.37 -0.03 0.00 -1.23 0.00 0.00 61.79 60.69 1jgn h SER 67 Cb 1.54 -0.23 0.01 0.00 -0.44 0.00 0.00 62.40 63.27 1jgn h SER 67 CO -0.17 1.11 -0.28 0.50 -0.53 0.00 0.00 176.83 177.45 1jgn h LYS 68 N 0.63 -0.76 0.00 2.24 3.11 0.25 -2.81 116.57 119.24 1jgn h LYS 68 Ca 0.05 0.05 0.00 0.00 -2.81 0.00 0.00 60.65 57.95 1jgn h LYS 68 Cb 0.94 0.17 0.00 0.00 -1.00 0.00 0.00 32.23 32.34 1jgn h LYS 68 CO 0.09 -0.45 0.00 0.28 -2.81 0.00 0.00 179.45 176.55 1jgn h VAL 69 N -1.09 0.00 -0.27 2.00 2.07 -0.85 -1.62 116.25 116.50 1jgn h VAL 69 Ca -0.08 -0.13 0.04 0.00 0.82 0.00 0.00 66.70 67.35 1jgn h VAL 69 Cb 0.66 1.05 -0.04 0.00 -1.52 0.00 0.00 31.29 31.44 1jgn h VAL 69 CO 0.13 0.00 0.01 -0.78 0.02 0.00 0.00 177.57 176.96 1jgn h ASP 70 N 0.00 -0.07 0.69 0.57 3.58 -0.58 0.28 116.42 120.89 1jgn h ASP 70 Ca 0.00 0.06 -0.04 0.00 0.42 0.00 0.00 57.03 57.46 1jgn h ASP 70 Cb 0.14 0.09 -0.01 0.00 1.72 0.00 0.00 39.33 41.28 1jgn h ASP 70 CO 0.00 -0.00 -0.21 -0.08 -2.88 0.00 0.00 179.24 176.06 1jgn h GLU 71 N 0.10 0.00 -0.47 0.28 4.57 -1.26 -2.90 114.58 114.90 1jgn h GLU 71 Ca 0.13 0.00 -0.04 0.00 -1.18 0.00 0.00 59.36 58.27 1jgn h GLU 71 Cb 0.16 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 28.73 1jgn h GLU 71 CO -0.20 0.21 0.15 0.00 -1.18 0.00 0.00 179.01 178.00 1jgn h ALA 72 N 1.79 0.61 0.00 2.92 0.00 -0.25 -1.19 119.26 123.14 1jgn h ALA 72 Ca -0.00 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.72 1jgn h ALA 72 Cb 0.62 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 18.23 1jgn h ALA 72 CO 0.03 0.26 -0.07 -0.39 0.00 0.00 0.00 179.25 179.08 1jgn h VAL 73 N 0.62 1.04 -0.40 0.00 -1.51 -0.67 -1.49 116.25 113.85 1jgn h VAL 73 Ca 0.15 -0.23 -0.13 0.00 -1.23 0.00 0.00 66.70 65.26 1jgn h VAL 73 Cb 0.26 1.12 -0.01 0.00 -2.13 0.00 0.00 31.29 30.53 1jgn h VAL 73 CO -0.01 0.07 -0.27 0.00 -1.23 0.00 0.00 177.57 176.13 1jgn h ALA 74 N 1.93 0.78 -0.63 5.19 0.00 -1.24 -2.37 119.26 122.92 1jgn h ALA 74 Ca -0.00 -0.40 0.05 0.00 0.00 0.00 0.00 54.91 54.56 1jgn h ALA 74 Cb 0.12 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 17.73 1jgn h ALA 74 CO 0.01 0.65 0.42 -0.39 0.00 0.00 0.00 179.25 179.94 1jgn h VAL 75 N 0.71 1.04 -0.12 0.00 -1.51 -0.17 -1.07 116.25 115.13 1jgn h VAL 75 Ca 0.09 -0.23 -0.04 0.00 -1.23 0.00 0.00 66.70 65.28 1jgn h VAL 75 Cb 0.81 0.30 -0.00 0.00 -2.13 0.00 0.00 31.29 30.27 1jgn h VAL 75 CO 0.07 0.12 -0.10 0.25 -1.23 0.00 0.00 177.57 176.69 1jgn h LEU 76 N 0.68 0.30 -1.28 4.19 7.12 -1.36 -0.09 115.31 124.87 1jgn h LEU 76 Ca 0.27 -0.46 0.14 0.00 0.13 0.00 0.00 57.88 57.96 1jgn h LEU 76 Cb 0.20 -0.08 -0.07 0.00 -0.53 0.00 0.00 40.66 40.17 1jgn h LEU 76 CO -0.08 0.69 0.57 1.56 -0.13 0.00 0.00 178.44 181.06 1jgn h GLN 77 N -0.09 0.69 0.00 1.25 1.08 -0.81 0.16 115.11 117.39 1jgn h GLN 77 Ca 0.02 -0.04 -0.09 0.00 -1.45 0.00 0.00 58.65 57.09 1jgn h GLN 77 Cb 0.60 -0.16 -0.01 0.00 -0.05 0.00 0.00 27.48 27.86 1jgn h GLN 77 CO 0.03 0.46 -0.50 0.00 -0.95 0.00 0.00 178.83 177.86 1jgn h ALA 78 N 1.60 0.73 0.02 3.87 0.00 -1.11 -3.23 119.26 121.14 1jgn h ALA 78 Ca 0.44 -0.39 -0.00 0.00 0.00 0.00 0.00 54.91 54.97 1jgn h ALA 78 Cb 0.69 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.45 1jgn h ALA 78 CO -0.20 0.51 -0.01 1.25 0.00 0.00 0.00 179.25 180.80 1jgn h HIS 79 N 0.00 -0.03 0.00 0.00 6.17 0.13 -1.90 115.15 119.52 1jgn h HIS 79 Ca -0.02 -0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.06 1jgn h HIS 79 Cb 1.32 0.01 0.00 0.00 2.52 0.00 0.00 27.41 31.26 1jgn h HIS 79 CO 0.00 -0.02 0.00 1.04 0.71 0.00 0.00 177.93 179.66 1jgn n GLN 80 N -2.13 0.08 -0.02 5.26 6.02 -1.05 -1.46 117.38 124.08 1jgn n GLN 80 Ca -0.00 0.25 -0.00 0.00 -0.01 0.00 0.00 57.00 57.24 1jgn n GLN 80 Cb 0.01 -1.50 -0.00 0.00 1.02 0.00 0.00 30.24 29.77 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 2.31 -0.02 0.00 -1.58 0.00 -1.48 -3.09 119.26 115.40 1jgn h ALA 81 Ca 0.00 -0.00 -0.05 0.00 0.00 0.00 0.00 54.91 54.86 1jgn h ALA 81 Cb 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 1jgn h ALA 81 CO 0.00 -0.01 -0.22 0.87 0.00 0.00 0.00 179.25 179.88 1jgn h LYS 82 N -0.49 0.00 -0.02 0.00 1.57 -1.31 -2.58 116.57 113.74 1jgn h LYS 82 Ca -0.00 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 58.74 1jgn h LYS 82 Cb 0.01 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.32 1jgn h LYS 82 CO 0.00 0.22 -0.16 1.49 -0.57 0.00 0.00 179.45 180.44 1jgn h GLU 83 N 0.00 0.14 0.00 3.15 4.81 -1.44 -3.15 114.58 118.08 1jgn h GLU 83 Ca -0.00 -0.13 -0.07 0.00 -0.13 0.00 0.00 59.36 59.03 1jgn h GLU 83 Cb 1.04 0.03 -0.01 0.00 0.63 0.00 0.00 28.75 30.44 1jgn h GLU 83 CO 0.03 0.83 -0.33 0.00 -0.73 0.00 0.00 179.01 178.81 1jgn h ALA 84 N 0.31 1.02 0.00 2.92 0.00 -1.61 -2.87 119.26 119.04 1jgn h ALA 84 Ca -0.02 -0.30 -0.05 0.00 0.00 0.00 0.00 54.91 54.54 1jgn h ALA 84 Cb 0.87 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.60 1jgn h ALA 84 CO 0.03 0.42 -0.26 0.00 0.00 0.00 0.00 179.25 179.44 1jgn h ALA 85 N 1.67 1.43 0.00 0.00 0.00 -1.49 -2.07 119.26 118.79 1jgn h ALA 85 Ca -0.00 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.67 1jgn h ALA 85 Cb 0.84 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.59 1jgn h ALA 85 CO 0.04 0.33 -0.45 1.96 0.00 0.00 0.00 179.25 181.13 1jgn h GLN 86 N 0.00 0.00 -3.70 0.00 4.20 -1.46 -3.39 115.11 110.75 1jgn h GLN 86 Ca -0.00 0.00 -0.74 0.00 0.06 0.00 0.00 58.65 57.97 1jgn h GLN 86 Cb 0.50 0.00 -0.10 0.00 0.30 0.00 0.00 27.48 28.18 1jgn h GLN 86 CO 0.03 0.00 2.53 1.63 -0.67 0.00 0.00 178.83 182.36 1jgn n LYS 87 N -2.37 3.30 -2.51 1.46 4.76 -0.78 -4.92 118.16 117.10 1jgn n LYS 87 Ca 0.03 -3.11 -0.40 0.00 -2.87 0.00 0.00 58.31 51.97 1jgn n LYS 87 Cb 0.47 -3.08 -0.03 0.00 -1.84 0.00 0.00 35.03 30.55 1jgn n LYS 87 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1jgn s ALA 88 N 1.60 2.62 -0.20 7.82 0.00 -1.26 -4.69 121.76 127.66 1jgn s ALA 88 Ca 0.43 -2.10 0.05 0.00 0.00 0.00 0.00 51.96 50.34 1jgn s ALA 88 Cb 0.12 -4.50 -0.15 0.00 0.00 0.00 0.00 23.12 18.58 1jgn s ALA 88 CO -0.04 -3.69 -0.13 1.33 0.00 0.00 0.00 175.76 173.23 1jgn n VAL 89 N 6.93 1.18 -0.04 0.00 0.24 -1.26 -4.61 118.33 120.77 1jgn n VAL 89 Ca 0.31 -0.52 -0.03 0.00 -2.04 0.00 0.00 64.34 62.06 1jgn n VAL 89 Cb 0.50 -1.07 -0.14 0.00 -1.47 0.00 0.00 33.84 31.66 1jgn n VAL 89 CO 0.00 0.00 0.00 -3.20 -2.14 0.00 0.00 176.83 171.49 1jgn n ASN 90 N -2.99 0.31 -4.62 -1.34 2.85 -1.26 -4.86 115.26 103.35 1jgn n ASN 90 Ca -0.34 0.14 -0.42 0.00 -0.11 0.00 0.00 54.58 53.85 1jgn n ASN 90 Cb 0.93 0.88 -0.05 0.00 1.24 0.00 0.00 39.78 42.79 1jgn n ASN 90 CO 0.00 0.00 0.00 -0.44 -2.11 0.00 0.00 177.26 174.71 1jgn s SER 91 N -5.42 6.69 -1.05 1.20 0.01 -1.26 -4.99 113.70 108.89 1jgn s SER 91 Ca -0.07 0.73 -0.15 0.00 1.31 0.00 0.00 55.95 57.77 1jgn s SER 91 Cb 0.09 -2.41 0.18 0.00 0.21 0.00 0.00 66.02 64.08 1jgn s SER 91 CO 0.84 -0.61 1.20 0.00 0.41 0.00 0.00 173.24 175.08 1jgn s ALA 92 N 2.96 3.89 -0.01 1.44 0.00 -1.26 -4.74 121.76 124.03 1jgn s ALA 92 Ca 0.33 -3.21 -0.02 0.00 0.00 0.00 0.00 51.96 49.06 1jgn s ALA 92 Cb -0.14 -3.95 -0.01 0.00 0.00 0.00 0.00 23.12 19.02 1jgn s ALA 92 CO 0.12 -2.71 -0.04 2.41 0.00 0.00 0.00 175.76 175.54 1jgn n THR 93 N 4.59 0.30 -1.77 0.00 -1.04 -1.26 -4.77 114.28 110.33 1jgn n THR 93 Ca 0.27 0.28 -0.36 0.00 -2.04 0.00 0.00 64.05 62.20 1jgn n THR 93 Cb 0.45 -1.44 0.02 0.00 -1.82 0.00 0.00 70.33 67.54 1jgn n THR 93 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1jgn n GLY 94 N 2.37 5.23 3.74 3.41 0.00 -1.26 -4.98 105.19 113.70 1jgn n GLY 94 Ca -0.02 -2.31 -0.39 0.00 0.00 0.00 0.00 46.02 43.30 1jgn n GLY 94 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jgn s VAL 95 N -4.34 4.90 -1.36 1.61 0.11 -1.26 -4.97 120.40 115.10 1jgn s VAL 95 Ca 0.54 1.44 -0.09 0.00 -2.93 0.00 0.00 61.98 60.94 1jgn s VAL 95 Cb 0.43 -4.03 -0.10 0.00 -1.53 0.00 0.00 36.38 31.15 1jgn s VAL 95 CO -0.35 0.34 2.87 -0.81 -3.33 0.00 0.00 175.10 173.83 1jgn n PRO 96 N 3.13 3.27 -0.09 1.54 -0.04 -1.26 -4.21 135.00 137.34 1jgn n PRO 96 Ca -0.03 -1.96 -0.18 0.00 -0.04 0.00 0.00 63.50 61.29 1jgn n PRO 96 Cb 0.51 -2.66 -0.06 0.00 -0.04 0.00 0.00 33.50 31.25 1jgn n PRO 96 CO 0.00 0.00 0.00 2.41 -0.04 0.00 0.00 175.50 177.87 1jgn n THR 97 N 3.58 0.93 0.61 0.52 -1.04 -1.26 -5.30 114.28 112.32 1jgn n THR 97 Ca 0.70 -0.24 0.07 0.00 -2.04 0.00 0.00 64.05 62.54 1jgn n THR 97 Cb 0.27 -1.71 0.06 0.00 -1.82 0.00 0.00 70.33 67.13 1jgn n THR 97 CO 0.00 0.00 0.00 0.52 -0.64 0.00 0.00 175.07 174.95