#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 2.46 -0.26 1.61 0.04 -1.26 -4.82 135.00 132.77 1jgn s PRO 2 Ca 0.00 1.21 0.05 0.00 0.04 0.00 0.00 61.00 62.30 1jgn s PRO 2 Cb 0.00 -4.47 0.50 0.00 0.04 0.00 0.00 34.50 30.56 1jgn s PRO 2 CO 0.00 -2.89 1.54 1.28 0.04 0.00 0.00 177.00 176.98 1jgn n LEU 3 N 14.08 5.14 -1.64 -3.56 7.99 -1.26 -4.47 117.00 133.28 1jgn n LEU 3 Ca 0.30 -2.69 -0.12 0.00 -0.01 0.00 0.00 56.01 53.49 1jgn n LEU 3 Cb 0.52 -0.70 0.06 0.00 -0.11 0.00 0.00 43.42 43.20 1jgn n LEU 3 CO 0.70 0.76 0.96 0.61 -1.51 0.00 0.00 177.39 178.91 1jgn n GLY 4 N -0.28 3.38 0.11 -0.72 0.00 -1.26 -4.23 105.19 102.20 1jgn n GLY 4 Ca 0.34 -0.65 -0.22 0.00 0.00 0.00 0.00 46.02 45.48 1jgn n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1jgn n SER 5 N -0.01 1.87 -4.58 1.61 2.88 -1.26 -4.71 113.62 109.43 1jgn n SER 5 Ca 0.27 0.42 -0.25 0.00 -1.33 0.00 0.00 58.87 57.98 1jgn n SER 5 Cb 0.87 -0.94 -0.07 0.00 -0.75 0.00 0.00 64.21 63.33 1jgn n SER 5 CO 0.00 0.00 0.00 -2.84 -1.23 0.00 0.00 175.04 170.97 1jgn s PRO 6 N -2.39 2.22 -0.43 -1.46 0.02 -1.26 -4.90 135.00 126.81 1jgn s PRO 6 Ca -0.30 -0.82 -0.15 0.00 0.02 0.00 0.00 61.00 59.75 1jgn s PRO 6 Cb 0.07 -5.15 0.04 0.00 0.02 0.00 0.00 34.50 29.48 1jgn s PRO 6 CO 0.56 -4.19 0.33 -1.17 -0.33 0.00 0.00 177.00 172.20 1jgn s LEU 7 N 12.14 5.29 -0.02 -5.54 1.98 -1.26 -4.92 118.68 126.35 1jgn s LEU 7 Ca 0.72 -1.05 0.07 0.00 -2.89 0.00 0.00 54.13 50.98 1jgn s LEU 7 Cb -0.03 -2.17 -0.24 0.00 0.66 0.00 0.00 46.19 44.41 1jgn s LEU 7 CO 0.12 -0.52 0.74 0.00 -1.89 0.00 0.00 176.35 174.80 1jgn h THR 8 N 5.68 0.99 -0.42 3.68 1.03 -1.94 -3.07 112.91 118.85 1jgn h THR 8 Ca -0.27 -2.78 0.02 0.00 -0.01 0.00 0.00 66.41 63.37 1jgn h THR 8 Cb 1.12 2.54 -0.02 0.00 -1.07 0.00 0.00 68.15 70.71 1jgn h THR 8 CO 0.78 0.65 0.28 0.00 -0.01 0.00 0.00 175.52 177.22 1jgn h ALA 9 N 0.82 1.79 -0.03 0.00 0.00 -1.92 0.17 119.26 120.09 1jgn h ALA 9 Ca -0.26 -0.02 -0.21 0.00 0.00 0.00 0.00 54.91 54.43 1jgn h ALA 9 Cb 1.98 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 19.63 1jgn h ALA 9 CO 0.10 0.16 -0.86 1.03 0.00 0.00 0.00 179.25 179.69 1jgn h SER 10 N 0.48 0.47 -0.42 0.00 0.87 -1.99 -3.08 113.55 109.88 1jgn h SER 10 Ca 0.17 -0.35 -0.06 0.00 -1.23 0.00 0.00 61.79 60.32 1jgn h SER 10 Cb 0.07 -0.14 -0.02 0.00 -0.44 0.00 0.00 62.40 61.86 1jgn h SER 10 CO -0.04 1.13 0.06 0.24 -0.53 0.00 0.00 176.83 177.69 1jgn h MET 11 N 0.22 0.79 0.03 2.24 2.86 -0.92 0.03 114.93 120.17 1jgn h MET 11 Ca -0.06 -0.18 0.03 0.00 -2.06 0.00 0.00 59.70 57.43 1jgn h MET 11 Cb 1.47 -0.11 -0.05 0.00 0.06 0.00 0.00 31.60 32.97 1jgn h MET 11 CO 0.14 0.75 -0.37 -0.07 1.06 0.00 0.00 176.91 178.43 1jgn h LEU 12 N 0.75 -1.09 -1.70 1.22 4.07 -0.68 0.61 115.31 118.49 1jgn h LEU 12 Ca 0.16 0.13 -0.03 0.00 0.08 0.00 0.00 57.88 58.21 1jgn h LEU 12 Cb 0.37 0.43 -0.00 0.00 1.08 0.00 0.00 40.66 42.53 1jgn h LEU 12 CO 0.01 -0.43 -0.17 0.00 -1.08 0.00 0.00 178.44 176.78 1jgn h ALA 13 N 0.08 1.25 -0.68 1.53 0.00 -1.50 -2.56 119.26 117.39 1jgn h ALA 13 Ca 0.05 -0.15 -0.18 0.00 0.00 0.00 0.00 54.91 54.63 1jgn h ALA 13 Cb 0.61 -0.03 -0.11 0.00 0.00 0.00 0.00 17.79 18.27 1jgn h ALA 13 CO -0.27 0.21 0.21 0.43 0.00 0.00 0.00 179.25 179.83 1jgn n SER 14 N -3.66 4.80 -3.02 0.00 7.64 0.04 -4.53 113.62 114.89 1jgn n SER 14 Ca -0.01 -3.20 -0.19 0.00 1.01 0.00 0.00 58.87 56.47 1jgn n SER 14 Cb 0.29 -0.72 -0.02 0.00 -1.01 0.00 0.00 64.21 62.74 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 -0.13 2.97 -0.09 -0.43 0.00 0.19 -4.91 120.51 118.10 1jgn n ALA 15 Ca 0.38 -3.71 -0.06 0.00 0.00 0.00 0.00 53.44 50.06 1jgn n ALA 15 Cb 1.33 -0.87 0.00 0.00 0.00 0.00 0.00 19.45 19.91 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 2.97 0.04 0.00 0.00 0.11 -1.80 -3.40 132.00 129.93 1jgn h PRO 16 Ca 0.09 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.20 1jgn h PRO 16 Cb 0.89 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 31.99 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 -5.23 -0.46 -1.41 1.05 -0.02 -1.26 -4.79 135.00 122.87 1jgn n PRO 17 Ca 0.01 0.00 -0.42 0.00 -2.02 0.00 0.00 63.50 61.07 1jgn n PRO 17 Cb 0.18 0.00 -0.04 0.00 -0.02 0.00 0.00 33.50 33.63 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 -1.07 1.99 -0.22 -0.52 6.02 -1.26 -4.47 117.38 117.84 1jgn n GLN 18 Ca 0.00 -2.15 0.10 0.00 -0.01 0.00 0.00 57.00 54.93 1jgn n GLN 18 Cb 0.00 -3.09 0.21 0.00 1.02 0.00 0.00 30.24 28.39 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 6.81 2.48 -0.10 -1.09 -0.58 -1.26 -4.68 120.64 122.21 1jgn n GLU 19 Ca 0.50 -2.23 -0.13 0.00 -0.42 0.00 0.00 57.16 54.88 1jgn n GLU 19 Cb 0.40 -1.44 -0.09 0.00 -0.57 0.00 0.00 31.44 29.75 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 3.57 -0.38 -0.18 3.49 -0.00 -1.83 0.35 115.11 120.12 1jgn h GLN 20 Ca 0.00 0.03 0.05 0.00 -0.00 0.00 0.00 58.65 58.73 1jgn h GLN 20 Cb 0.87 0.09 -0.01 0.00 -0.00 0.00 0.00 27.48 28.43 1jgn h GLN 20 CO 0.00 -0.25 0.22 1.57 -0.00 0.00 0.00 178.83 180.37 1jgn h LYS 21 N -0.40 0.00 0.00 0.06 5.09 -1.80 0.15 116.57 119.67 1jgn h LYS 21 Ca 0.06 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.80 1jgn h LYS 21 Cb 0.55 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.88 1jgn h LYS 21 CO -0.51 0.00 0.00 0.94 -2.09 0.00 0.00 179.45 177.79 1jgn n GLN 22 N -3.70 0.00 0.00 0.07 7.27 0.11 -4.17 117.38 116.96 1jgn n GLN 22 Ca 0.02 0.22 0.00 0.00 0.07 0.00 0.00 57.00 57.31 1jgn n GLN 22 Cb 0.35 -0.89 0.00 0.00 2.41 0.00 0.00 30.24 32.11 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 -1.17 0.00 0.00 3.69 0.00 -0.44 -4.19 117.12 115.01 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 -0.09 0.09 0.00 0.00 0.00 0.00 33.22 33.21 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 -1.22 -4.80 117.00 114.14 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 -0.77 3.20 0.02 1.47 0.00 0.51 -1.17 105.19 108.45 1jgn n GLY 25 Ca 0.02 0.07 -0.01 0.00 0.00 0.00 0.00 46.02 46.10 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 -0.04 0.00 1.61 3.07 -1.87 -3.02 114.58 114.33 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 0.01 0.00 0.00 -0.84 0.00 0.00 28.75 27.92 1jgn h GLU 26 CO 0.00 -0.03 0.00 -2.13 -1.40 0.00 0.00 179.01 175.45 1jgn n ARG 27 N -2.43 0.00 0.00 2.33 3.00 -0.83 -4.90 116.66 113.83 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.48 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 -0.27 6.15 7.99 -0.31 -3.36 117.00 127.20 1jgn n LEU 28 Ca 0.00 0.58 0.08 0.00 -0.01 0.00 0.00 56.01 56.66 1jgn n LEU 28 Cb 0.50 -0.08 0.16 0.00 -0.11 0.00 0.00 43.42 43.89 1jgn n LEU 28 CO 0.00 -0.08 0.55 0.33 -1.51 0.00 0.00 177.39 176.68 1jgn n PHE 29 N -0.81 0.37 -0.29 -1.77 -0.00 -1.24 -0.58 117.46 113.15 1jgn n PHE 29 Ca 0.00 0.91 -0.04 0.00 -0.00 0.00 0.00 57.45 58.33 1jgn n PHE 29 Cb 0.00 -1.00 0.08 0.00 -0.00 0.00 0.00 39.48 38.56 1jgn n PHE 29 CO 0.00 0.00 0.00 -1.35 -0.00 0.00 0.00 176.76 175.41 1jgn h PRO 30 N 0.00 1.03 -0.18 -7.13 0.11 -1.84 1.21 132.00 125.19 1jgn h PRO 30 Ca 0.41 -0.06 -0.10 0.00 0.11 0.00 0.00 66.00 66.36 1jgn h PRO 30 Cb 0.74 -0.23 -0.00 0.00 0.11 0.00 0.00 31.00 31.62 1jgn h PRO 30 CO -0.74 0.68 -0.26 -0.07 -0.21 0.00 0.00 178.00 177.40 1jgn h LEU 31 N 1.06 0.55 -0.14 2.35 3.38 -0.85 -2.56 115.31 119.09 1jgn h LEU 31 Ca 0.30 -0.51 0.00 0.00 0.09 0.00 0.00 57.88 57.75 1jgn h LEU 31 Cb -0.09 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 40.50 1jgn h LEU 31 CO -0.07 0.95 0.00 -0.38 0.09 0.00 0.00 178.44 179.03 1jgn n ILE 32 N -4.40 0.53 -0.18 1.22 5.41 -0.90 -2.57 119.36 118.48 1jgn n ILE 32 Ca -0.06 -0.05 -0.02 0.00 1.00 0.00 0.00 62.75 63.62 1jgn n ILE 32 Cb 0.45 -0.72 0.20 0.00 -0.71 0.00 0.00 39.64 38.85 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 0.93 -0.10 0.38 5.75 0.19 1.35 115.11 123.60 1jgn h GLN 33 Ca 0.00 -0.13 -0.11 0.00 -0.15 0.00 0.00 58.65 58.25 1jgn h GLN 33 Cb 0.55 -0.17 -0.01 0.00 1.07 0.00 0.00 27.48 28.92 1jgn h GLN 33 CO 0.00 0.74 -0.44 0.00 -2.65 0.00 0.00 178.83 176.47 1jgn h ALA 34 N 1.39 1.06 -0.94 3.38 0.00 -1.43 -2.44 119.26 120.28 1jgn h ALA 34 Ca 0.22 -0.43 -0.45 0.00 0.00 0.00 0.00 54.91 54.25 1jgn h ALA 34 Cb 0.14 -0.09 -0.27 0.00 0.00 0.00 0.00 17.79 17.57 1jgn h ALA 34 CO -0.02 0.61 0.57 -1.33 0.00 0.00 0.00 179.25 179.08 1jgn n MET 35 N -4.00 2.58 0.12 0.00 2.81 0.26 -4.62 117.12 114.27 1jgn n MET 35 Ca -0.02 -3.03 0.03 0.00 -1.81 0.00 0.00 57.70 52.87 1jgn n MET 35 Cb 0.50 -2.19 0.42 0.00 -0.71 0.00 0.00 33.22 31.25 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 1.38 0.26 -1.43 2.03 -0.00 0.22 -3.09 115.15 114.52 1jgn h HIS 36 Ca 0.56 -0.02 0.44 0.00 -0.00 0.00 0.00 60.37 61.35 1jgn h HIS 36 Cb 2.76 -0.08 -0.09 0.00 -0.00 0.00 0.00 27.41 30.00 1jgn h HIS 36 CO 1.53 0.32 0.98 -2.30 -0.00 0.00 0.00 177.93 178.47 1jgn n PRO 37 N -4.34 -0.01 0.00 5.12 -0.02 -1.26 -2.29 135.00 132.19 1jgn n PRO 37 Ca -0.00 0.98 0.00 0.00 -2.02 0.00 0.00 63.50 62.45 1jgn n PRO 37 Cb 0.22 -2.09 0.00 0.00 -0.02 0.00 0.00 33.50 31.61 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 -3.97 0.00 -2.69 3.45 -1.04 -1.17 -5.00 114.28 103.87 1jgn n THR 38 Ca 0.36 0.05 -0.05 0.00 -2.04 0.00 0.00 64.05 62.37 1jgn n THR 38 Cb 1.52 -0.14 0.10 0.00 -1.82 0.00 0.00 70.33 69.99 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 -0.10 -1.61 -0.42 -4.42 -0.00 -0.97 -5.01 117.00 104.48 1jgn n LEU 39 Ca 0.00 -2.44 0.34 0.00 -0.00 0.00 0.00 56.01 53.92 1jgn n LEU 39 Cb 0.00 0.94 0.65 0.00 -0.00 0.00 0.00 43.42 45.01 1jgn n LEU 39 CO 0.00 1.75 1.28 0.00 -0.00 0.00 0.00 177.39 180.41 1jgn h ALA 40 N 2.55 2.80 0.00 1.96 0.00 -1.77 -1.82 119.26 122.98 1jgn h ALA 40 Ca -0.24 0.05 0.03 0.00 0.00 0.00 0.00 54.91 54.74 1jgn h ALA 40 Cb 1.18 0.13 -0.06 0.00 0.00 0.00 0.00 17.79 19.04 1jgn h ALA 40 CO 0.03 -1.30 -0.46 0.78 0.00 0.00 0.00 179.25 178.30 1jgn h GLY 41 N 0.15 -0.89 1.67 0.00 0.00 -1.92 -1.88 103.07 100.19 1jgn h GLY 41 Ca 0.72 0.56 -0.24 0.00 0.00 0.00 0.00 47.33 48.37 1jgn h GLY 41 CO -0.26 -0.25 -1.05 1.70 0.00 0.00 0.00 176.54 176.68 1jgn h LYS 42 N -0.61 0.28 0.24 4.80 1.63 -1.78 -3.32 116.57 117.80 1jgn h LYS 42 Ca 0.04 -0.37 0.01 0.00 -0.85 0.00 0.00 60.65 59.47 1jgn h LYS 42 Cb 0.68 0.12 -0.03 0.00 -0.60 0.00 0.00 32.23 32.41 1jgn h LYS 42 CO -0.33 1.11 -0.30 0.82 -3.45 0.00 0.00 179.45 177.30 1jgn h ILE 43 N 0.12 0.36 -0.84 2.00 2.04 -1.29 -1.98 117.51 117.92 1jgn h ILE 43 Ca -0.09 0.00 0.21 0.00 1.00 0.00 0.00 64.86 65.98 1jgn h ILE 43 Cb 1.73 0.36 -0.13 0.00 -0.74 0.00 0.00 36.82 38.05 1jgn h ILE 43 CO 0.17 0.00 0.28 0.00 0.00 0.00 0.00 178.15 178.60 1jgn h THR 44 N -0.59 0.44 -0.01 -0.27 1.03 -1.48 -2.39 112.91 109.63 1jgn h THR 44 Ca 0.00 -0.10 0.01 0.00 -0.01 0.00 0.00 66.41 66.31 1jgn h THR 44 Cb 0.57 0.11 -0.03 0.00 -1.07 0.00 0.00 68.15 67.73 1jgn h THR 44 CO -0.10 0.05 -0.25 1.23 -0.01 0.00 0.00 175.52 176.45 1jgn h GLY 45 N 0.30 -1.29 0.53 2.99 0.00 -1.46 0.28 103.07 104.43 1jgn h GLY 45 Ca 0.51 0.64 0.04 0.00 0.00 0.00 0.00 47.33 48.52 1jgn h GLY 45 CO -0.56 -0.40 -0.09 -0.33 0.00 0.00 0.00 176.54 175.16 1jgn h MET 46 N -0.30 -0.07 0.00 4.80 2.86 -1.21 -0.80 114.93 120.20 1jgn h MET 46 Ca 0.01 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.65 1jgn h MET 46 Cb 0.33 0.02 0.00 0.00 0.06 0.00 0.00 31.60 32.01 1jgn h MET 46 CO -0.17 -0.05 0.00 1.28 1.06 0.00 0.00 176.91 179.03 1jgn n LEU 47 N -5.24 0.00 0.00 1.22 7.99 -0.94 -3.56 117.00 116.46 1jgn n LEU 47 Ca -0.02 0.00 0.04 0.00 -0.01 0.00 0.00 56.01 56.02 1jgn n LEU 47 Cb 0.16 0.00 0.22 0.00 -0.11 0.00 0.00 43.42 43.69 1jgn n LEU 47 CO 0.23 0.00 0.61 -0.11 -1.51 0.00 0.00 177.39 176.61 1jgn n LEU 48 N -0.69 0.00 -0.48 2.23 -0.00 0.97 -1.91 117.00 117.12 1jgn n LEU 48 Ca 0.09 0.38 0.01 0.00 -0.00 0.00 0.00 56.01 56.49 1jgn n LEU 48 Cb 0.04 -0.38 0.04 0.00 -0.00 0.00 0.00 43.42 43.11 1jgn n LEU 48 CO 0.07 -0.26 0.38 -0.62 -0.00 0.00 0.00 177.39 176.95 1jgn n GLU 49 N -1.38 1.32 -2.30 1.96 1.02 -1.23 -4.79 120.64 115.24 1jgn n GLU 49 Ca 0.03 -0.30 -0.30 0.00 -0.02 0.00 0.00 57.16 56.58 1jgn n GLU 49 Cb 0.09 -1.41 -0.00 0.00 -0.02 0.00 0.00 31.44 30.10 1jgn n GLU 49 CO 0.00 0.00 0.00 -1.50 1.18 0.00 0.00 177.13 176.81 1jgn s ILE 50 N -1.41 4.77 0.76 -3.67 2.07 -0.80 -5.05 121.20 117.87 1jgn s ILE 50 Ca 0.05 0.66 -0.11 0.00 -1.41 0.00 0.00 60.65 59.84 1jgn s ILE 50 Cb 0.04 -3.84 0.05 0.00 0.13 0.00 0.00 42.46 38.84 1jgn s ILE 50 CO 0.02 -0.93 1.09 -1.81 -1.91 0.00 0.00 174.94 171.40 1jgn s ASP 51 N -3.92 4.62 0.05 4.50 1.01 -1.26 -4.93 116.67 116.74 1jgn s ASP 51 Ca 0.52 1.79 0.06 0.00 0.71 0.00 0.00 52.55 55.63 1jgn s ASP 51 Cb -0.11 -2.51 -0.23 0.00 1.01 0.00 0.00 42.92 41.08 1jgn s ASP 51 CO 0.46 -1.95 1.02 0.78 0.21 0.00 0.00 175.17 175.68 1jgn h ASN 52 N -1.07 0.10 0.35 0.27 4.21 -1.97 -2.10 115.58 115.36 1jgn h ASN 52 Ca -0.44 -0.13 -0.18 0.00 1.21 0.00 0.00 56.30 56.76 1jgn h ASN 52 Cb 1.23 -0.03 -0.01 0.00 -1.12 0.00 0.00 38.32 38.39 1jgn h ASN 52 CO 0.52 1.11 -0.76 -1.28 -1.29 0.00 0.00 177.43 175.73 1jgn h SER 53 N 0.02 0.41 0.88 5.81 0.87 -2.01 -3.09 113.55 116.43 1jgn h SER 53 Ca -0.14 -0.28 -0.14 0.00 -1.23 0.00 0.00 61.79 60.00 1jgn h SER 53 Cb 1.90 -0.12 -0.02 0.00 -0.44 0.00 0.00 62.40 63.71 1jgn h SER 53 CO 0.13 1.02 -0.67 1.05 -0.53 0.00 0.00 176.83 177.83 1jgn h GLU 54 N 0.22 0.00 -0.32 2.24 -0.00 -1.96 -3.19 114.58 111.57 1jgn h GLU 54 Ca -0.03 0.00 0.01 0.00 -0.00 0.00 0.00 59.36 59.34 1jgn h GLU 54 Cb 1.34 0.00 -0.02 0.00 -0.00 0.00 0.00 28.75 30.07 1jgn h GLU 54 CO 0.13 0.67 0.19 1.37 -0.00 0.00 0.00 179.01 181.37 1jgn h LEU 55 N 0.00 0.31 -0.35 3.06 8.10 -1.30 -2.63 115.31 122.50 1jgn h LEU 55 Ca -0.01 0.00 0.05 0.00 0.11 0.00 0.00 57.88 58.03 1jgn h LEU 55 Cb 1.30 -0.06 -0.04 0.00 -0.44 0.00 0.00 40.66 41.41 1jgn h LEU 55 CO 0.09 0.23 0.09 0.25 -4.11 0.00 0.00 178.44 174.98 1jgn h LEU 56 N 0.39 0.06 -2.38 0.17 7.12 -1.54 -0.89 115.31 118.24 1jgn h LEU 56 Ca 0.12 0.05 0.03 0.00 0.13 0.00 0.00 57.88 58.21 1jgn h LEU 56 Cb -0.01 0.05 -0.00 0.00 -0.53 0.00 0.00 40.66 40.17 1jgn h LEU 56 CO -0.05 0.07 0.12 -0.74 -0.13 0.00 0.00 178.44 177.70 1jgn h HIS 57 N 0.22 0.00 0.26 1.25 2.76 -1.50 -2.84 115.15 115.29 1jgn h HIS 57 Ca 0.16 0.00 -0.01 0.00 -2.20 0.00 0.00 60.37 58.32 1jgn h HIS 57 Cb 0.16 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.13 1jgn h HIS 57 CO -0.17 0.00 -0.12 0.52 -1.30 0.00 0.00 177.93 176.86 1jgn h MET 58 N 0.00 -0.33 0.00 5.26 2.86 -0.84 -0.55 114.93 121.33 1jgn h MET 58 Ca 0.04 0.02 0.00 0.00 -2.06 0.00 0.00 59.70 57.71 1jgn h MET 58 Cb 0.28 0.08 0.00 0.00 0.06 0.00 0.00 31.60 32.01 1jgn h MET 58 CO -0.00 -0.09 0.00 1.47 1.06 0.00 0.00 176.91 179.35 1jgn n LEU 59 N -5.00 0.00 -0.00 1.22 -0.00 -1.15 -0.54 117.00 111.53 1jgn n LEU 59 Ca -0.06 0.30 0.07 0.00 -0.00 0.00 0.00 56.01 56.32 1jgn n LEU 59 Cb 0.20 -0.30 -0.08 0.00 -0.00 0.00 0.00 43.42 43.23 1jgn n LEU 59 CO 0.16 -0.22 -0.09 -0.62 -0.00 0.00 0.00 177.39 176.63 1jgn n GLU 60 N -1.30 2.18 -3.94 1.47 -0.58 -1.08 -4.83 120.64 112.54 1jgn n GLU 60 Ca 0.04 -0.01 -0.31 0.00 -0.42 0.00 0.00 57.16 56.46 1jgn n GLU 60 Cb 0.07 -1.18 -0.15 0.00 -0.57 0.00 0.00 31.44 29.61 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 -2.45 4.51 0.43 1.62 0.15 0.30 -4.97 113.70 113.30 1jgn s SER 61 Ca 0.04 -2.24 0.13 0.00 0.70 0.00 0.00 55.95 54.59 1jgn s SER 61 Cb 0.11 -1.47 0.93 0.00 -1.71 0.00 0.00 66.02 63.87 1jgn s SER 61 CO 0.58 -0.36 1.96 1.55 1.20 0.00 0.00 173.24 178.18 1jgn h PRO 62 N 7.46 0.06 0.01 5.44 0.13 -1.88 0.60 132.00 143.82 1jgn h PRO 62 Ca -0.06 -0.01 -0.00 0.00 -0.87 0.00 0.00 66.00 65.06 1jgn h PRO 62 Cb 0.99 -0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.11 1jgn h PRO 62 CO 0.54 0.24 -0.01 0.93 -0.23 0.00 0.00 178.00 179.48 1jgn h GLU 63 N 0.06 -0.01 -0.23 0.86 4.39 -1.93 -2.86 114.58 114.85 1jgn h GLU 63 Ca 0.01 0.00 -0.08 0.00 0.34 0.00 0.00 59.36 59.63 1jgn h GLU 63 Cb 0.36 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.01 1jgn h GLU 63 CO 0.02 0.79 -0.17 1.03 -1.16 0.00 0.00 179.01 179.53 1jgn h SER 64 N -0.93 0.55 0.41 1.42 0.87 -1.91 -3.00 113.55 110.96 1jgn h SER 64 Ca -0.00 -0.44 -0.02 0.00 -1.23 0.00 0.00 61.79 60.10 1jgn h SER 64 Cb 0.81 -0.15 0.00 0.00 -0.44 0.00 0.00 62.40 62.62 1jgn h SER 64 CO 0.00 0.87 -0.20 0.25 -0.53 0.00 0.00 176.83 177.23 1jgn h LEU 65 N 0.23 -0.46 -1.98 2.23 7.12 -1.04 -2.64 115.31 118.77 1jgn h LEU 65 Ca 0.05 0.02 0.24 0.00 0.13 0.00 0.00 57.88 58.31 1jgn h LEU 65 Cb 0.69 0.12 -0.03 0.00 -0.53 0.00 0.00 40.66 40.91 1jgn h LEU 65 CO 0.04 -0.14 0.62 -0.09 -0.13 0.00 0.00 178.44 178.75 1jgn h ARG 66 N -0.93 0.00 -0.38 1.25 1.12 -1.65 0.63 114.38 114.42 1jgn h ARG 66 Ca -0.06 0.00 -0.16 0.00 -1.11 0.00 0.00 59.98 58.66 1jgn h ARG 66 Cb 0.42 0.00 -0.01 0.00 -0.01 0.00 0.00 29.97 30.37 1jgn h ARG 66 CO 0.09 0.00 -0.37 0.77 -3.11 0.00 0.00 179.97 177.35 1jgn h SER 67 N 0.00 0.97 0.66 -3.80 0.02 -1.53 0.70 113.55 110.57 1jgn h SER 67 Ca 0.39 -0.44 -0.03 0.00 -0.84 0.00 0.00 61.79 60.87 1jgn h SER 67 Cb 1.63 -0.27 0.01 0.00 0.14 0.00 0.00 62.40 63.91 1jgn h SER 67 CO -0.00 1.23 -0.32 0.11 -1.14 0.00 0.00 176.83 176.70 1jgn h LYS 68 N 0.75 -0.86 0.00 3.45 1.57 0.60 -2.96 116.57 119.11 1jgn h LYS 68 Ca 0.06 0.06 -0.00 0.00 -1.87 0.00 0.00 60.65 58.90 1jgn h LYS 68 Cb 0.96 0.19 -0.00 0.00 0.08 0.00 0.00 32.23 33.46 1jgn h LYS 68 CO 0.09 -0.57 -0.01 0.28 -0.57 0.00 0.00 179.45 178.67 1jgn h VAL 69 N -1.14 0.10 -0.14 0.50 2.07 -1.25 -1.67 116.25 114.73 1jgn h VAL 69 Ca -0.09 -0.11 0.04 0.00 0.82 0.00 0.00 66.70 67.36 1jgn h VAL 69 Cb 0.68 1.10 -0.05 0.00 -1.52 0.00 0.00 31.29 31.50 1jgn h VAL 69 CO 0.15 0.01 -0.15 -0.78 0.02 0.00 0.00 177.57 176.82 1jgn h ASP 70 N 0.00 -0.46 0.63 0.57 3.58 -0.68 0.17 116.42 120.24 1jgn h ASP 70 Ca -0.00 0.09 -0.06 0.00 0.42 0.00 0.00 57.03 57.48 1jgn h ASP 70 Cb 0.10 0.22 -0.01 0.00 1.72 0.00 0.00 39.33 41.36 1jgn h ASP 70 CO 0.00 -0.19 -0.29 -0.08 -2.88 0.00 0.00 179.24 175.80 1jgn h GLU 71 N -0.18 0.00 -0.17 0.28 4.57 -1.29 -3.06 114.58 114.73 1jgn h GLU 71 Ca 0.10 0.00 -0.00 0.00 -1.18 0.00 0.00 59.36 58.27 1jgn h GLU 71 Cb 0.32 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.90 1jgn h GLU 71 CO -0.24 0.29 0.10 0.00 -1.18 0.00 0.00 179.01 177.98 1jgn h ALA 72 N 1.71 0.22 -0.29 2.92 0.00 -0.28 -0.21 119.26 123.33 1jgn h ALA 72 Ca -0.00 -0.04 0.04 0.00 0.00 0.00 0.00 54.91 54.91 1jgn h ALA 72 Cb 0.69 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.39 1jgn h ALA 72 CO 0.04 -0.26 0.20 -0.39 0.00 0.00 0.00 179.25 178.83 1jgn h VAL 73 N 0.19 0.96 -0.39 0.00 -1.51 -0.76 -0.67 116.25 114.07 1jgn h VAL 73 Ca 0.06 -0.07 -0.12 0.00 -1.23 0.00 0.00 66.70 65.34 1jgn h VAL 73 Cb 0.04 0.74 -0.01 0.00 -2.13 0.00 0.00 31.29 29.94 1jgn h VAL 73 CO -0.01 0.04 -0.25 0.00 -1.23 0.00 0.00 177.57 176.11 1jgn h ALA 74 N 1.84 0.82 -0.11 5.19 0.00 -1.20 -2.53 119.26 123.27 1jgn h ALA 74 Ca 0.12 -0.39 -0.01 0.00 0.00 0.00 0.00 54.91 54.64 1jgn h ALA 74 Cb 0.25 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1jgn h ALA 74 CO -0.02 0.64 0.04 -0.39 0.00 0.00 0.00 179.25 179.52 1jgn h VAL 75 N 0.69 1.05 -0.01 0.00 -1.51 0.50 -0.17 116.25 116.80 1jgn h VAL 75 Ca 0.09 -0.16 -0.01 0.00 -1.23 0.00 0.00 66.70 65.39 1jgn h VAL 75 Cb 0.78 0.92 0.00 0.00 -2.13 0.00 0.00 31.29 30.86 1jgn h VAL 75 CO 0.06 0.06 -0.03 0.25 -1.23 0.00 0.00 177.57 176.69 1jgn h LEU 76 N 0.16 0.05 -1.24 4.19 7.12 -1.26 0.21 115.31 124.54 1jgn h LEU 76 Ca 0.04 -0.57 0.06 0.00 0.13 0.00 0.00 57.88 57.54 1jgn h LEU 76 Cb 0.04 -0.01 -0.05 0.00 -0.53 0.00 0.00 40.66 40.10 1jgn h LEU 76 CO -0.00 0.61 0.54 1.56 -0.13 0.00 0.00 178.44 181.01 1jgn h GLN 77 N -0.51 0.90 0.00 1.25 1.08 -1.03 -0.40 115.11 116.40 1jgn h GLN 77 Ca 0.00 -0.05 -0.04 0.00 -1.45 0.00 0.00 58.65 57.11 1jgn h GLN 77 Cb 0.60 -0.20 -0.01 0.00 -0.05 0.00 0.00 27.48 27.82 1jgn h GLN 77 CO 0.01 0.59 -0.30 0.00 -0.95 0.00 0.00 178.83 178.18 1jgn h ALA 78 N 1.55 0.84 0.30 3.87 0.00 -1.02 -3.29 119.26 121.51 1jgn h ALA 78 Ca 0.35 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 55.08 1jgn h ALA 78 Cb 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.98 1jgn h ALA 78 CO -0.12 0.23 -0.16 1.25 0.00 0.00 0.00 179.25 180.45 1jgn h HIS 79 N 0.00 -0.40 0.00 0.00 6.17 0.12 -1.78 115.15 119.25 1jgn h HIS 79 Ca -0.01 -0.01 0.00 0.00 0.71 0.00 0.00 60.37 61.06 1jgn h HIS 79 Cb 1.14 0.14 0.00 0.00 2.52 0.00 0.00 27.41 31.21 1jgn h HIS 79 CO 0.00 -0.25 0.00 1.04 0.71 0.00 0.00 177.93 179.43 1jgn n GLN 80 N -5.28 0.20 -0.05 5.26 6.02 -1.13 -2.28 117.38 120.13 1jgn n GLN 80 Ca -0.10 0.11 -0.07 0.00 -0.01 0.00 0.00 57.00 56.93 1jgn n GLN 80 Cb 0.19 -1.50 -0.07 0.00 1.02 0.00 0.00 30.24 29.88 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 2.89 -0.01 0.00 -1.58 0.00 -1.41 -2.94 119.26 116.22 1jgn h ALA 81 Ca 0.00 -0.26 -0.07 0.00 0.00 0.00 0.00 54.91 54.58 1jgn h ALA 81 Cb 0.24 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 1jgn h ALA 81 CO 0.00 -0.01 -0.36 0.87 0.00 0.00 0.00 179.25 179.75 1jgn h LYS 82 N -0.99 0.00 0.04 0.00 1.79 -1.48 -3.16 116.57 112.77 1jgn h LYS 82 Ca -0.00 0.00 -0.23 0.00 -2.18 0.00 0.00 60.65 58.23 1jgn h LYS 82 Cb 0.52 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.17 1jgn h LYS 82 CO 0.00 0.36 -1.01 1.49 -1.08 0.00 0.00 179.45 179.20 1jgn h GLU 83 N 0.00 0.33 0.00 3.15 4.81 -1.61 -3.22 114.58 118.04 1jgn h GLU 83 Ca -0.00 -0.41 -0.10 0.00 -0.13 0.00 0.00 59.36 58.72 1jgn h GLU 83 Cb 1.20 0.13 -0.01 0.00 0.63 0.00 0.00 28.75 30.70 1jgn h GLU 83 CO 0.05 1.11 -0.46 0.00 -0.73 0.00 0.00 179.01 178.97 1jgn h ALA 84 N 0.74 0.98 -0.62 2.92 0.00 -1.55 -3.35 119.26 118.38 1jgn h ALA 84 Ca -0.09 -0.42 0.00 0.00 0.00 0.00 0.00 54.91 54.40 1jgn h ALA 84 Cb 1.68 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 19.39 1jgn h ALA 84 CO 0.17 0.58 0.00 0.00 0.00 0.00 0.00 179.25 180.00 1jgn n ALA 85 N -2.34 -0.27 -2.54 0.00 0.00 -1.20 -4.74 120.51 109.42 1jgn n ALA 85 Ca -0.00 0.00 -0.39 0.00 0.00 0.00 0.00 53.44 53.04 1jgn n ALA 85 Cb 0.55 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.95 1jgn n ALA 85 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 1jgn s GLN 86 N -2.03 4.38 -1.05 0.00 -0.21 -1.22 -4.98 119.66 114.55 1jgn s GLN 86 Ca 0.00 0.80 -0.04 0.00 0.02 0.00 0.00 55.36 56.14 1jgn s GLN 86 Cb 0.00 -3.38 0.16 0.00 1.00 0.00 0.00 33.01 30.79 1jgn s GLN 86 CO 0.00 0.27 2.34 1.17 -2.12 0.00 0.00 175.29 176.95 1jgn n LYS 87 N 3.05 4.18 -0.02 2.91 4.81 -1.26 -4.62 118.16 127.21 1jgn n LYS 87 Ca -0.05 -3.46 0.06 0.00 -0.87 0.00 0.00 58.31 53.99 1jgn n LYS 87 Cb 0.51 -2.47 0.33 0.00 0.02 0.00 0.00 35.03 33.41 1jgn n LYS 87 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1jgn n ALA 88 N 1.04 2.56 -2.03 3.14 0.00 -1.26 -4.84 120.51 119.13 1jgn n ALA 88 Ca 0.56 -0.14 -0.18 0.00 0.00 0.00 0.00 53.44 53.68 1jgn n ALA 88 Cb 0.31 -1.16 0.02 0.00 0.00 0.00 0.00 19.45 18.62 1jgn n ALA 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 1jgn s VAL 89 N -1.95 2.97 -0.51 0.00 -7.23 -1.26 -5.01 120.40 107.40 1jgn s VAL 89 Ca 0.19 -0.89 -0.00 0.00 -1.81 0.00 0.00 61.98 59.46 1jgn s VAL 89 Cb 0.09 -3.03 0.43 0.00 0.56 0.00 0.00 36.38 34.43 1jgn s VAL 89 CO 0.14 -0.01 1.97 0.59 -0.31 0.00 0.00 175.10 177.47 1jgn n ASN 90 N -1.99 6.36 0.00 4.85 3.02 -1.26 -4.43 115.26 121.81 1jgn n ASN 90 Ca 0.07 -3.51 0.12 0.00 -0.03 0.00 0.00 54.58 51.23 1jgn n ASN 90 Cb 0.59 -0.95 0.54 0.00 -0.61 0.00 0.00 39.78 39.35 1jgn n ASN 90 CO 0.00 0.00 0.00 -1.54 -2.62 0.00 0.00 177.26 173.10 1jgn n SER 91 N -0.63 0.02 -4.77 6.41 3.41 -1.26 -4.84 113.62 111.97 1jgn n SER 91 Ca 0.52 0.50 -0.30 0.00 -0.26 0.00 0.00 58.87 59.34 1jgn n SER 91 Cb 0.86 -0.51 0.12 0.00 -0.26 0.00 0.00 64.21 64.42 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 -3.00 1.90 -0.16 7.33 0.00 -1.26 -5.00 121.76 121.56 1jgn s ALA 92 Ca 0.12 -0.20 0.06 0.00 0.00 0.00 0.00 51.96 51.94 1jgn s ALA 92 Cb 0.16 -3.13 -0.23 0.00 0.00 0.00 0.00 23.12 19.93 1jgn s ALA 92 CO 0.46 -2.05 0.20 0.25 0.00 0.00 0.00 175.76 174.63 1jgn n THR 93 N -3.65 1.57 -3.48 0.00 -2.24 -1.26 -4.76 114.28 100.46 1jgn n THR 93 Ca 0.07 -0.72 -0.43 0.00 -2.27 0.00 0.00 64.05 60.70 1jgn n THR 93 Cb 0.56 -1.17 -0.06 0.00 -2.10 0.00 0.00 70.33 67.55 1jgn n THR 93 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 1jgn s GLY 94 N -5.70 2.27 -0.28 3.38 0.00 -1.26 -5.05 107.32 100.68 1jgn s GLY 94 Ca -0.19 -2.84 -0.17 0.00 0.00 0.00 0.00 44.72 41.52 1jgn s GLY 94 CO 0.75 1.16 0.48 0.14 0.00 0.00 0.00 173.10 175.64 1jgn s VAL 95 N 0.90 5.08 0.57 1.40 1.01 -1.26 -5.05 120.40 123.05 1jgn s VAL 95 Ca 0.10 0.69 -0.20 0.00 0.00 0.00 0.00 61.98 62.57 1jgn s VAL 95 Cb -0.22 -3.83 -0.04 0.00 0.00 0.00 0.00 36.38 32.29 1jgn s VAL 95 CO -0.02 0.04 1.21 -2.65 0.00 0.00 0.00 175.10 173.67 1jgn n PRO 96 N 5.54 1.32 -2.60 2.72 -0.02 -1.26 -4.99 135.00 135.71 1jgn n PRO 96 Ca -0.05 0.50 -0.32 0.00 -2.02 0.00 0.00 63.50 61.61 1jgn n PRO 96 Cb 0.50 -2.41 -0.04 0.00 -0.02 0.00 0.00 33.50 31.53 1jgn n PRO 96 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 1jgn s THR 97 N -1.37 4.59 0.00 3.45 -4.23 -1.26 -5.29 115.64 111.53 1jgn s THR 97 Ca 0.74 1.07 0.00 0.00 -1.18 0.00 0.00 61.69 62.33 1jgn s THR 97 Cb -0.42 -3.70 0.00 0.00 1.34 0.00 0.00 72.50 69.72 1jgn s THR 97 CO 0.47 -0.58 0.44 1.33 -0.54 0.00 0.00 174.62 175.75