#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2gut n ALA 3 N 0.00 1.96 -3.41 4.61 0.00 -1.26 -4.98 120.51 117.42 2gut n ALA 3 Ca 0.00 -0.49 -0.35 0.00 0.00 0.00 0.00 53.44 52.61 2gut n ALA 3 Cb 0.00 0.28 -0.14 0.00 0.00 0.00 0.00 19.45 19.59 2gut n ALA 3 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 2gut s MET 4 N -2.23 3.39 -0.30 0.00 -1.94 -1.26 -5.08 119.30 111.89 2gut s MET 4 Ca -0.16 -0.63 -0.08 0.00 -1.71 0.00 0.00 55.69 53.11 2gut s MET 4 Cb 0.05 -2.94 0.15 0.00 2.01 0.00 0.00 34.83 34.10 2gut s MET 4 CO 0.24 -0.11 0.65 0.20 -0.01 0.00 0.00 175.02 175.99 2gut s GLY 5 N 1.23 -0.79 0.25 -0.03 0.00 -1.26 -5.17 107.32 101.55 2gut s GLY 5 Ca 0.03 2.24 0.04 0.00 0.00 0.00 0.00 44.72 47.03 2gut s GLY 5 CO -0.02 3.15 -0.01 -0.86 0.00 0.00 0.00 173.10 175.36 2gut s GLN 6 N 2.88 1.42 -0.02 2.90 -2.07 -1.26 -5.13 119.66 118.38 2gut s GLN 6 Ca 0.01 -1.72 -0.13 0.00 -1.82 0.00 0.00 55.36 51.70 2gut s GLN 6 Cb -0.13 -0.79 0.04 0.00 -1.09 0.00 0.00 33.01 31.05 2gut s GLN 6 CO -0.19 -0.06 0.57 -1.91 -1.32 0.00 0.00 175.29 172.37 2gut n GLU 7 N -0.49 0.05 -1.72 9.60 2.13 -1.26 -5.18 120.64 123.77 2gut n GLU 7 Ca -0.05 -0.29 -0.19 0.00 0.66 0.00 0.00 57.16 57.30 2gut n GLU 7 Cb 0.64 0.50 0.11 0.00 0.27 0.00 0.00 31.44 32.97 2gut n GLU 7 CO 0.00 0.00 0.00 0.25 -0.41 0.00 0.00 177.13 176.97 2gut n THR 8 N -0.41 0.00 -3.59 6.31 -2.24 -1.26 -4.61 114.28 108.48 2gut n THR 8 Ca 0.02 -0.94 -0.27 0.00 -2.27 0.00 0.00 64.05 60.59 2gut n THR 8 Cb 0.25 -1.31 0.05 0.00 -2.10 0.00 0.00 70.33 67.22 2gut n THR 8 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 2gut n ASP 9 N -3.25 -5.31 0.00 3.42 8.00 -1.26 -4.85 116.55 113.29 2gut n ASP 9 Ca 0.12 -0.94 0.15 0.00 0.71 0.00 0.00 54.79 54.84 2gut n ASP 9 Cb 0.42 -3.83 0.87 0.00 -0.02 0.00 0.00 41.12 38.57 2gut n ASP 9 CO 0.00 0.00 0.00 -2.67 -0.39 0.00 0.00 177.20 174.14 2gut n TRP 10 N -3.98 0.00 0.58 1.24 4.27 -1.26 -2.91 117.44 115.39 2gut n TRP 10 Ca -0.10 0.00 0.12 0.00 -3.89 0.00 0.00 57.50 53.62 2gut n TRP 10 Cb 0.60 -0.10 0.10 0.00 -1.36 0.00 0.00 31.31 30.55 2gut n TRP 10 CO 0.00 0.00 0.00 0.54 -2.29 0.00 0.00 177.69 175.94 2gut n ARG 11 N -1.10 0.28 -1.93 -2.67 1.74 -1.26 -4.29 116.66 107.43 2gut n ARG 11 Ca 0.20 0.04 -0.40 0.00 -0.77 0.00 0.00 57.85 56.92 2gut n ARG 11 Cb 0.16 -1.63 0.00 0.00 -1.02 0.00 0.00 32.46 29.97 2gut n ARG 11 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 2gut s SER 12 N -4.02 6.18 0.15 0.55 0.15 -1.14 -4.87 113.70 110.69 2gut s SER 12 Ca 0.05 2.81 -0.18 0.00 0.70 0.00 0.00 55.95 59.33 2gut s SER 12 Cb 0.14 -2.65 0.05 0.00 -1.71 0.00 0.00 66.02 61.85 2gut s SER 12 CO 0.76 -0.96 1.68 0.74 1.20 0.00 0.00 173.24 176.67 2gut h THR 13 N 2.50 0.68 -0.27 6.45 2.02 -1.91 -2.22 112.91 120.16 2gut h THR 13 Ca -0.50 -0.00 0.06 0.00 0.77 0.00 0.00 66.41 66.74 2gut h THR 13 Cb 1.25 0.67 -0.06 0.00 -1.74 0.00 0.00 68.15 68.27 2gut h THR 13 CO 0.62 0.00 -0.14 0.00 0.37 0.00 0.00 175.52 176.37 2gut h ALA 14 N 1.33 0.07 0.02 6.16 0.00 -1.96 0.49 119.26 125.36 2gut h ALA 14 Ca 0.16 0.10 0.00 0.00 0.00 0.00 0.00 54.91 55.17 2gut h ALA 14 Cb 0.24 0.34 -0.01 0.00 0.00 0.00 0.00 17.79 18.36 2gut h ALA 14 CO -0.33 -0.55 -0.07 0.35 0.00 0.00 0.00 179.25 178.65 2gut h PHE 15 N -0.11 -0.20 -0.50 0.00 3.04 -1.71 0.18 116.94 117.64 2gut h PHE 15 Ca 0.14 0.01 0.09 0.00 3.98 0.00 0.00 57.97 62.19 2gut h PHE 15 Cb 0.33 0.09 -0.07 0.00 2.56 0.00 0.00 35.95 38.85 2gut h PHE 15 CO -0.33 -0.08 0.07 -0.09 -2.02 0.00 0.00 178.31 175.87 2gut h ARG 16 N -0.10 0.20 -0.53 1.11 2.43 -1.33 -1.72 114.38 114.43 2gut h ARG 16 Ca -0.00 -0.01 0.11 0.00 -0.81 0.00 0.00 59.98 59.26 2gut h ARG 16 Cb 0.10 -0.04 -0.09 0.00 -0.42 0.00 0.00 29.97 29.52 2gut h ARG 16 CO -0.04 0.13 -0.03 0.37 -1.51 0.00 0.00 179.97 178.89 2gut h GLN 17 N 0.20 0.08 0.21 0.20 -0.00 0.24 0.65 115.11 116.69 2gut h GLN 17 Ca 0.25 -0.00 0.01 0.00 -0.00 0.00 0.00 58.65 58.91 2gut h GLN 17 Cb 0.35 -0.02 -0.03 0.00 0.00 0.00 0.00 27.48 27.78 2gut h GLN 17 CO -0.35 0.05 -0.30 0.87 0.00 0.00 0.00 178.83 179.10 2gut h LYS 18 N 0.08 -0.55 -0.61 1.69 1.57 0.25 -2.41 116.57 116.58 2gut h LYS 18 Ca 0.27 0.04 0.09 0.00 -1.87 0.00 0.00 60.65 59.17 2gut h LYS 18 Cb 0.41 0.13 -0.07 0.00 0.08 0.00 0.00 32.23 32.78 2gut h LYS 18 CO -0.47 -0.37 0.26 -0.07 -0.57 0.00 0.00 179.45 178.23 2gut h LEU 19 N -0.57 0.29 -0.53 2.94 4.07 -0.91 -2.06 115.31 118.54 2gut h LEU 19 Ca 0.01 0.07 0.11 0.00 0.08 0.00 0.00 57.88 58.14 2gut h LEU 19 Cb 0.56 0.03 -0.10 0.00 1.08 0.00 0.00 40.66 42.23 2gut h LEU 19 CO -0.12 0.18 -0.15 0.58 -1.08 0.00 0.00 178.44 177.85 2gut h VAL 20 N 0.46 0.44 -0.20 1.22 2.07 -0.46 -0.45 116.25 119.33 2gut h VAL 20 Ca 0.30 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.83 2gut h VAL 20 Cb 0.33 0.44 -0.01 0.00 -1.52 0.00 0.00 31.29 30.53 2gut h VAL 20 CO -0.27 0.00 0.10 0.28 0.02 0.00 0.00 177.57 177.70 2gut h SER 21 N -0.02 0.16 -0.17 0.57 0.02 -0.92 -1.76 113.55 111.43 2gut h SER 21 Ca 0.25 0.01 0.05 0.00 -0.84 0.00 0.00 61.79 61.26 2gut h SER 21 Cb 0.41 -0.03 -0.06 0.00 0.14 0.00 0.00 62.40 62.86 2gut h SER 21 CO -0.55 0.12 -0.20 1.56 -1.14 0.00 0.00 176.83 176.62 2gut h GLN 22 N 0.22 -0.23 -0.65 3.45 1.08 -0.76 0.23 115.11 118.46 2gut h GLN 22 Ca 0.08 0.02 0.07 0.00 -1.45 0.00 0.00 58.65 57.36 2gut h GLN 22 Cb 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 27.48 27.45 2gut h GLN 22 CO -0.05 -0.15 0.43 0.82 -0.95 0.00 0.00 178.83 178.93 2gut h ILE 23 N -0.23 1.00 -0.14 2.54 2.04 -0.93 0.11 117.51 121.89 2gut h ILE 23 Ca 0.11 -0.22 -0.18 0.00 1.00 0.00 0.00 64.86 65.57 2gut h ILE 23 Cb 0.40 0.30 -0.00 0.00 -0.74 0.00 0.00 36.82 36.78 2gut h ILE 23 CO -0.31 0.12 -0.66 -0.08 0.00 0.00 0.00 178.15 177.22 2gut h GLU 24 N 0.64 0.53 -0.11 2.37 4.22 -0.26 -2.33 114.58 119.65 2gut h GLU 24 Ca 0.28 -0.39 -0.07 0.00 0.08 0.00 0.00 59.36 59.26 2gut h GLU 24 Cb 0.29 0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.61 2gut h GLU 24 CO -0.09 1.01 -0.20 0.22 -2.18 0.00 0.00 179.01 177.77 2gut h ASP 25 N 0.39 0.36 -0.63 1.04 3.58 0.52 -2.36 116.42 119.32 2gut h ASP 25 Ca -0.02 -0.55 0.00 0.00 0.42 0.00 0.00 57.03 56.88 2gut h ASP 25 Cb 1.23 -0.10 -0.03 0.00 1.72 0.00 0.00 39.33 42.15 2gut h ASP 25 CO 0.12 0.85 0.40 0.00 -2.88 0.00 0.00 179.24 177.73 2gut h ALA 26 N 0.52 0.81 -0.30 -0.78 0.00 -0.88 -2.53 119.26 116.10 2gut h ALA 26 Ca 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 2gut h ALA 26 Cb 0.79 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 2gut h ALA 26 CO 0.05 0.26 0.15 1.98 0.00 0.00 0.00 179.25 181.68 2gut h MET 27 N 0.86 0.43 -0.07 0.00 4.05 -1.45 0.29 114.93 119.04 2gut h MET 27 Ca 0.23 -0.06 0.04 0.00 -0.28 0.00 0.00 59.70 59.63 2gut h MET 27 Cb -0.06 -0.08 -0.06 0.00 -0.80 0.00 0.00 31.60 30.60 2gut h MET 27 CO -0.05 0.40 -0.34 -0.09 0.23 0.00 0.00 176.91 177.07 2gut h ARG 28 N 0.35 -0.44 0.00 0.39 2.43 -1.16 -0.48 114.38 115.48 2gut h ARG 28 Ca 0.10 0.03 -0.04 0.00 -0.81 0.00 0.00 59.98 59.26 2gut h ARG 28 Cb 0.11 0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 29.76 2gut h ARG 28 CO -0.01 -0.29 -0.19 -0.22 -1.51 0.00 0.00 179.97 177.75 2gut h LYS 29 N -0.45 0.00 0.00 0.20 3.64 -1.39 -2.81 116.57 115.76 2gut h LYS 29 Ca 0.08 0.00 -0.07 0.00 -1.27 0.00 0.00 60.65 59.39 2gut h LYS 29 Cb 0.57 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.38 2gut h LYS 29 CO -0.32 0.19 -0.32 0.00 -2.27 0.00 0.00 179.45 176.72 2gut h ALA 30 N 1.81 1.25 -4.63 5.00 0.00 0.11 -3.47 119.26 119.33 2gut h ALA 30 Ca -0.00 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.61 2gut h ALA 30 Cb 0.71 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.45 2gut h ALA 30 CO 0.02 0.40 -0.22 0.41 0.00 0.00 0.00 179.25 179.86 2gut n GLY 31 N -0.32 -1.07 3.04 0.00 0.00 -0.43 -4.29 105.19 102.12 2gut n GLY 31 Ca -0.01 0.65 -0.23 0.00 0.00 0.00 0.00 46.02 46.43 2gut n GLY 31 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 2gut n VAL 32 N -0.79 0.00 -2.68 1.61 0.24 -1.26 -4.99 118.33 110.46 2gut n VAL 32 Ca 0.05 -2.16 -0.05 0.00 -2.04 0.00 0.00 64.34 60.14 2gut n VAL 32 Cb 0.39 0.78 0.06 0.00 -1.47 0.00 0.00 33.84 33.60 2gut n VAL 32 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2gut n ALA 33 N -1.24 -1.54 -0.38 2.33 0.00 -1.26 -5.06 120.51 113.36 2gut n ALA 33 Ca -0.14 -0.77 0.00 0.00 0.00 0.00 0.00 53.44 52.53 2gut n ALA 33 Cb 0.56 -1.58 0.00 0.00 0.00 0.00 0.00 19.45 18.42 2gut n ALA 33 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.50 179.08 2gut n HIS 34 N -0.14 0.00 -0.41 0.00 -0.00 -1.26 -5.09 115.22 108.32 2gut n HIS 34 Ca -0.12 0.00 -0.27 0.00 -0.00 0.00 0.00 57.72 57.34 2gut n HIS 34 Cb 0.73 0.00 0.23 0.00 -0.00 0.00 0.00 29.99 30.95 2gut n HIS 34 CO 0.00 0.00 0.00 -1.13 -0.00 0.00 0.00 176.34 175.21 2gut n SER 35 N -1.93 -3.21 0.00 0.26 3.41 -1.26 -4.99 113.62 105.90 2gut n SER 35 Ca 0.00 -0.52 -0.01 0.00 -0.26 0.00 0.00 58.87 58.09 2gut n SER 35 Cb 0.00 -0.97 -0.00 0.00 -0.26 0.00 0.00 64.21 62.98 2gut n SER 35 CO 0.00 0.00 0.00 0.50 -0.16 0.00 0.00 175.04 175.38 2gut h LYS 36 N -3.01 -0.03 -2.64 4.33 3.11 -1.98 -3.50 116.57 112.84 2gut h LYS 36 Ca -0.42 0.00 0.05 0.00 -2.81 0.00 0.00 60.65 57.47 2gut h LYS 36 Cb 1.17 0.01 -0.13 0.00 -1.00 0.00 0.00 32.23 32.28 2gut h LYS 36 CO 0.28 -0.02 0.35 0.45 -2.81 0.00 0.00 179.45 177.70 2gut s SER 37 N -3.51 -0.46 0.26 4.20 0.15 -1.26 -5.01 113.70 108.07 2gut s SER 37 Ca -0.01 -0.01 -0.01 0.00 0.70 0.00 0.00 55.95 56.63 2gut s SER 37 Cb 0.00 0.49 0.54 0.00 -1.71 0.00 0.00 66.02 65.35 2gut s SER 37 CO 0.02 -0.80 1.75 -1.28 1.20 0.00 0.00 173.24 174.13 2gut h SER 38 N 2.00 0.49 -0.39 5.45 0.87 -1.92 0.29 113.55 120.35 2gut h SER 38 Ca -0.28 0.10 0.00 0.00 -1.23 0.00 0.00 61.79 60.38 2gut h SER 38 Cb 1.28 0.02 -0.02 0.00 -0.44 0.00 0.00 62.40 63.24 2gut h SER 38 CO 0.34 0.20 0.26 0.11 -0.53 0.00 0.00 176.83 177.20 2gut h LYS 39 N 0.59 0.51 -0.46 2.24 6.56 -1.96 0.20 116.57 124.25 2gut h LYS 39 Ca 0.47 -0.03 -0.13 0.00 -1.06 0.00 0.00 60.65 59.89 2gut h LYS 39 Cb 0.68 -0.11 -0.01 0.00 -0.57 0.00 0.00 32.23 32.21 2gut h LYS 39 CO -0.38 0.34 -0.23 -0.44 -2.06 0.00 0.00 179.45 176.68 2gut h ASP 40 N 0.52 0.97 -0.00 0.86 3.32 -1.57 -2.17 116.42 118.35 2gut h ASP 40 Ca 0.14 -0.37 -0.00 0.00 0.02 0.00 0.00 57.03 56.82 2gut h ASP 40 Cb -0.06 -0.27 -0.00 0.00 0.22 0.00 0.00 39.33 39.22 2gut h ASP 40 CO -0.03 1.15 0.00 0.24 -1.72 0.00 0.00 179.24 178.88 2gut h MET 41 N 0.81 0.00 -0.06 3.56 2.86 -0.15 -2.43 114.93 119.52 2gut h MET 41 Ca 0.10 -0.00 0.02 0.00 -2.06 0.00 0.00 59.70 57.77 2gut h MET 41 Cb 0.80 -0.00 -0.03 0.00 0.06 0.00 0.00 31.60 32.43 2gut h MET 41 CO 0.07 0.26 -0.08 1.49 1.06 0.00 0.00 176.91 179.71 2gut h GLU 42 N -0.25 -0.11 -0.44 1.72 4.22 -0.61 -2.01 114.58 117.11 2gut h GLU 42 Ca 0.00 0.01 0.09 0.00 0.08 0.00 0.00 59.36 59.54 2gut h GLU 42 Cb 0.26 0.03 -0.08 0.00 0.50 0.00 0.00 28.75 29.45 2gut h GLU 42 CO 0.00 -0.07 -0.09 0.77 -2.18 0.00 0.00 179.01 177.43 2gut h SER 43 N -0.12 -0.37 -0.75 1.04 0.02 -1.39 -0.52 113.55 111.47 2gut h SER 43 Ca 0.05 0.13 0.08 0.00 -0.84 0.00 0.00 61.79 61.21 2gut h SER 43 Cb 0.19 0.26 -0.07 0.00 0.14 0.00 0.00 62.40 62.92 2gut h SER 43 CO -0.13 -0.13 0.42 -0.74 -1.14 0.00 0.00 176.83 175.10 2gut h HIS 44 N 0.01 0.76 -0.07 3.45 -0.00 -1.09 -2.24 115.15 115.97 2gut h HIS 44 Ca 0.21 0.03 -0.00 0.00 -0.00 0.00 0.00 60.37 60.61 2gut h HIS 44 Cb 0.32 -0.23 -0.00 0.00 -0.00 0.00 0.00 27.41 27.50 2gut h HIS 44 CO -0.37 0.33 0.04 0.28 -0.00 0.00 0.00 177.93 178.21 2gut h VAL 45 N 0.73 1.07 -0.66 5.26 2.07 -0.43 0.11 116.25 124.40 2gut h VAL 45 Ca 0.35 -0.20 0.13 0.00 0.82 0.00 0.00 66.70 67.80 2gut h VAL 45 Cb 0.29 1.08 -0.09 0.00 -1.52 0.00 0.00 31.29 31.05 2gut h VAL 45 CO -0.23 0.06 0.18 0.15 0.02 0.00 0.00 177.57 177.75 2gut h PHE 46 N 0.03 0.29 0.00 1.57 3.04 -0.62 0.35 116.94 121.60 2gut h PHE 46 Ca 0.02 0.04 -0.01 0.00 3.98 0.00 0.00 57.97 62.00 2gut h PHE 46 Cb 0.07 -0.03 -0.00 0.00 2.56 0.00 0.00 35.95 38.55 2gut h PHE 46 CO -0.05 -0.02 -0.04 -0.07 -2.02 0.00 0.00 178.31 176.11 2gut h LEU 47 N 0.31 0.00 0.00 0.59 3.38 -1.20 -2.92 115.31 115.46 2gut h LEU 47 Ca 0.35 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.32 2gut h LEU 47 Cb 0.54 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.29 2gut h LEU 47 CO -0.42 0.04 -0.36 1.17 0.09 0.00 0.00 178.44 178.96 2gut n LYS 48 N -3.12 0.06 -3.95 1.13 0.00 0.71 -4.85 118.16 108.13 2gut n LYS 48 Ca 0.03 0.02 -0.34 0.00 0.00 0.00 0.00 58.31 58.02 2gut n LYS 48 Cb 0.46 -1.54 -0.05 0.00 0.00 0.00 0.00 35.03 33.90 2gut n LYS 48 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 2gut s ALA 49 N -3.03 3.87 -0.11 3.14 0.00 0.90 -4.98 121.76 121.55 2gut s ALA 49 Ca 0.11 -0.77 0.20 0.00 0.00 0.00 0.00 51.96 51.50 2gut s ALA 49 Cb 0.17 -1.83 -0.27 0.00 0.00 0.00 0.00 23.12 21.19 2gut s ALA 49 CO 0.65 0.72 0.38 1.63 0.00 0.00 0.00 175.76 179.15 2gut n LYS 50 N 1.11 0.66 -4.11 0.00 5.02 -1.26 -4.93 118.16 114.65 2gut n LYS 50 Ca -0.12 -0.07 -0.11 0.00 -2.02 0.00 0.00 58.31 55.99 2gut n LYS 50 Cb 0.53 -1.56 -0.08 0.00 -0.02 0.00 0.00 35.03 33.89 2gut n LYS 50 CO 0.00 0.00 0.00 0.95 -0.52 0.00 0.00 177.40 177.83 2gut s THR 51 N -3.07 0.01 0.59 -0.18 -4.23 -1.26 -5.02 115.64 102.49 2gut s THR 51 Ca -0.08 -1.76 0.29 0.00 -1.18 0.00 0.00 61.69 58.96 2gut s THR 51 Cb 0.10 -2.32 0.36 0.00 1.34 0.00 0.00 72.50 71.99 2gut s THR 51 CO 0.87 -0.06 2.05 0.08 -0.54 0.00 0.00 174.62 177.01 2gut h ARG 52 N 2.52 0.00 0.09 3.99 0.11 -1.97 -2.09 114.38 117.03 2gut h ARG 52 Ca -0.33 0.00 -0.00 0.00 0.10 0.00 0.00 59.98 59.75 2gut h ARG 52 Cb 1.24 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.33 2gut h ARG 52 CO 0.48 0.00 -0.04 0.22 0.10 0.00 0.00 179.97 180.73 2gut h ASP 53 N 0.00 -0.10 -0.97 0.08 1.82 -1.96 -1.78 116.42 113.51 2gut h ASP 53 Ca 0.11 -0.45 0.22 0.00 -0.39 0.00 0.00 57.03 56.51 2gut h ASP 53 Cb 0.65 0.03 -0.09 0.00 0.68 0.00 0.00 39.33 40.60 2gut h ASP 53 CO -0.00 0.56 0.62 -0.08 -1.61 0.00 0.00 179.24 178.73 2gut h GLU 54 N -0.92 0.50 0.22 0.28 4.81 -1.79 0.19 114.58 117.86 2gut h GLU 54 Ca -0.01 -0.03 -0.01 0.00 -0.13 0.00 0.00 59.36 59.18 2gut h GLU 54 Cb 0.54 -0.11 0.00 0.00 0.63 0.00 0.00 28.75 29.82 2gut h GLU 54 CO 0.02 0.33 -0.11 -0.92 -0.73 0.00 0.00 179.01 177.60 2gut h TYR 55 N 0.51 -0.27 -1.05 0.92 3.20 -1.50 -2.43 116.97 116.34 2gut h TYR 55 Ca 0.53 -0.01 0.29 0.00 3.14 0.00 0.00 58.73 62.69 2gut h TYR 55 Cb 1.18 0.09 -0.06 0.00 1.54 0.00 0.00 36.73 39.48 2gut h TYR 55 CO -0.00 -0.17 0.73 -0.07 -1.64 0.00 0.00 178.16 177.00 2gut h LEU 56 N -0.99 0.17 0.25 2.82 3.38 -0.96 0.21 115.31 120.19 2gut h LEU 56 Ca -0.03 0.03 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 2gut h LEU 56 Cb 0.23 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.98 2gut h LEU 56 CO 0.05 0.04 -0.12 -1.28 0.09 0.00 0.00 178.44 177.22 2gut h SER 57 N 0.15 -0.29 -0.53 -0.43 0.87 -0.70 -2.39 113.55 110.24 2gut h SER 57 Ca 0.53 -0.22 0.04 0.00 -1.23 0.00 0.00 61.79 60.91 2gut h SER 57 Cb 1.81 0.07 -0.04 0.00 -0.44 0.00 0.00 62.40 63.81 2gut h SER 57 CO -0.11 0.21 0.29 -0.07 -0.53 0.00 0.00 176.83 176.62 2gut h LEU 58 N -0.94 0.44 0.54 2.23 3.38 -0.73 -1.53 115.31 118.69 2gut h LEU 58 Ca -0.03 0.02 -0.02 0.00 0.09 0.00 0.00 57.88 57.94 2gut h LEU 58 Cb 0.49 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 41.16 2gut h LEU 58 CO 0.06 0.30 -0.45 0.58 0.09 0.00 0.00 178.44 179.02 2gut h VAL 59 N 0.56 0.11 -0.23 1.22 2.07 -0.72 -1.28 116.25 117.99 2gut h VAL 59 Ca 0.23 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.81 2gut h VAL 59 Cb 0.10 0.11 -0.07 0.00 -1.52 0.00 0.00 31.29 29.91 2gut h VAL 59 CO -0.14 0.00 -0.30 0.00 0.02 0.00 0.00 177.57 177.15 2gut h ALA 60 N -0.73 -0.27 -0.83 1.67 0.00 -1.27 -0.82 119.26 117.02 2gut h ALA 60 Ca -0.06 0.06 0.17 0.00 0.00 0.00 0.00 54.91 55.07 2gut h ALA 60 Cb 0.82 0.61 -0.11 0.00 0.00 0.00 0.00 17.79 19.12 2gut h ALA 60 CO -0.01 -0.75 0.36 -0.09 0.00 0.00 0.00 179.25 178.76 2gut h ARG 61 N -0.32 0.45 0.58 0.00 2.43 -1.15 0.20 114.38 116.57 2gut h ARG 61 Ca 0.12 -0.03 -0.03 0.00 -0.81 0.00 0.00 59.98 59.24 2gut h ARG 61 Cb 0.52 -0.10 0.01 0.00 -0.42 0.00 0.00 29.97 29.98 2gut h ARG 61 CO -0.41 0.30 -0.28 1.25 -1.51 0.00 0.00 179.97 179.32 2gut h LEU 62 N 0.46 -0.67 -0.13 3.80 6.46 0.03 -0.60 115.31 124.66 2gut h LEU 62 Ca 0.47 0.01 0.03 0.00 -0.12 0.00 0.00 57.88 58.27 2gut h LEU 62 Cb 0.78 0.17 -0.03 0.00 -0.73 0.00 0.00 40.66 40.85 2gut h LEU 62 CO -0.44 -0.45 -0.07 0.40 -0.62 0.00 0.00 178.44 177.26 2gut h ILE 63 N -0.83 0.78 -0.67 4.05 2.04 -0.46 -1.93 117.51 120.49 2gut h ILE 63 Ca -0.08 0.00 0.10 0.00 1.00 0.00 0.00 64.86 65.88 2gut h ILE 63 Cb 0.62 0.78 -0.07 0.00 -0.74 0.00 0.00 36.82 37.40 2gut h ILE 63 CO 0.13 0.00 0.30 0.40 0.00 0.00 0.00 178.15 178.98 2gut h ILE 64 N -0.06 0.81 -0.66 -0.67 2.04 -0.58 -0.43 117.51 117.95 2gut h ILE 64 Ca 0.08 -0.17 0.02 0.00 1.00 0.00 0.00 64.86 65.78 2gut h ILE 64 Cb 0.18 0.25 -0.03 0.00 -0.74 0.00 0.00 36.82 36.47 2gut h ILE 64 CO -0.17 0.09 0.44 -0.74 0.00 0.00 0.00 178.15 177.77 2gut h HIS 65 N 0.51 0.80 -0.33 1.37 2.76 -0.58 -1.89 115.15 117.78 2gut h HIS 65 Ca 0.33 0.02 -0.06 0.00 -2.20 0.00 0.00 60.37 58.47 2gut h HIS 65 Cb 0.39 -0.27 -0.01 0.00 1.55 0.00 0.00 27.41 29.06 2gut h HIS 65 CO -0.14 0.49 -0.01 0.74 -1.30 0.00 0.00 177.93 177.71 2gut h PHE 66 N 0.85 0.66 -0.39 5.26 0.04 -0.35 -1.56 116.94 121.45 2gut h PHE 66 Ca 0.25 -0.12 -0.03 0.00 2.80 0.00 0.00 57.97 60.87 2gut h PHE 66 Cb -0.04 -0.17 -0.02 0.00 2.20 0.00 0.00 35.95 37.92 2gut h PHE 66 CO -0.00 0.72 0.13 0.00 -0.60 0.00 0.00 178.31 178.57 2gut h ARG 67 N 0.40 0.57 -0.02 1.51 3.08 -0.82 -2.51 114.38 116.58 2gut h ARG 67 Ca 0.09 -0.08 -0.01 0.00 0.07 0.00 0.00 59.98 60.05 2gut h ARG 67 Cb 0.47 -0.10 -0.00 0.00 0.08 0.00 0.00 29.97 30.42 2gut h ARG 67 CO 0.02 0.49 -0.04 0.22 -1.07 0.00 0.00 179.97 179.60 2gut h ASP 68 N 0.56 0.07 -0.65 7.04 3.58 -1.16 0.80 116.42 126.66 2gut h ASP 68 Ca 0.14 -0.54 0.12 0.00 0.42 0.00 0.00 57.03 57.17 2gut h ASP 68 Cb 0.16 -0.02 -0.09 0.00 1.72 0.00 0.00 39.33 41.10 2gut h ASP 68 CO -0.01 0.59 0.17 0.40 -2.88 0.00 0.00 179.24 177.52 2gut h ILE 69 N -0.45 0.64 0.00 2.25 2.04 -1.08 0.30 117.51 121.20 2gut h ILE 69 Ca 0.00 -0.11 -0.11 0.00 1.00 0.00 0.00 64.86 65.64 2gut h ILE 69 Cb 0.58 0.30 -0.02 0.00 -0.74 0.00 0.00 36.82 36.94 2gut h ILE 69 CO 0.01 0.06 -0.55 -0.74 0.00 0.00 0.00 178.15 176.93 2gut h HIS 70 N 0.31 0.00 -0.71 1.37 2.76 -1.49 -3.24 115.15 114.16 2gut h HIS 70 Ca 0.35 0.00 -0.05 0.00 -2.20 0.00 0.00 60.37 58.47 2gut h HIS 70 Cb 0.52 0.00 -0.03 0.00 1.55 0.00 0.00 27.41 29.45 2gut h HIS 70 CO -0.23 0.55 0.25 -0.97 -1.30 0.00 0.00 177.93 176.23 2gut h ASN 71 N 0.00 0.99 0.00 3.26 -0.00 0.12 -3.46 115.58 116.49 2gut h ASN 71 Ca -0.01 -0.16 0.00 0.00 -0.00 0.00 0.00 56.30 56.13 2gut h ASN 71 Cb 1.34 -0.26 0.00 0.00 -0.00 0.00 0.00 38.32 39.40 2gut h ASN 71 CO 0.07 0.90 0.00 0.29 -0.00 0.00 0.00 177.43 178.69 2gut n LYS 72 N -4.27 0.00 -3.35 6.67 5.02 -0.50 -4.70 118.16 117.03 2gut n LYS 72 Ca 0.06 0.00 -0.17 0.00 -2.02 0.00 0.00 58.31 56.18 2gut n LYS 72 Cb 0.20 0.00 0.08 0.00 -0.02 0.00 0.00 35.03 35.29 2gut n LYS 72 CO 0.00 0.00 0.00 1.17 -0.52 0.00 0.00 177.40 178.05 2gut n LYS 73 N 0.00 -6.34 -1.77 1.97 4.81 -1.26 -4.95 118.16 110.62 2gut n LYS 73 Ca 0.00 0.76 -0.37 0.00 -0.87 0.00 0.00 58.31 57.83 2gut n LYS 73 Cb 0.00 -5.53 0.06 0.00 0.02 0.00 0.00 35.03 29.58 2gut n LYS 73 CO 0.00 0.00 0.00 -1.12 1.17 0.00 0.00 177.40 177.45 2gut s SER 74 N -3.93 4.68 1.20 3.14 0.01 -1.26 -4.97 113.70 112.57 2gut s SER 74 Ca 0.16 2.61 -0.16 0.00 1.31 0.00 0.00 55.95 59.88 2gut s SER 74 Cb -0.07 -2.62 0.25 0.00 0.21 0.00 0.00 66.02 63.79 2gut s SER 74 CO 0.66 -1.95 0.65 0.00 0.41 0.00 0.00 173.24 173.01 2gut n GLN 75 N -1.84 -2.58 -2.91 12.44 -0.00 -1.26 -4.48 117.38 116.76 2gut n GLN 75 Ca 0.15 -0.74 -0.09 0.00 -0.00 0.00 0.00 57.00 56.33 2gut n GLN 75 Cb 0.48 -1.96 0.01 0.00 -0.00 0.00 0.00 30.24 28.77 2gut n GLN 75 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 2gut n ALA 76 N -4.94 -3.02 -1.40 2.61 0.00 -1.26 -4.79 120.51 107.71 2gut n ALA 76 Ca 0.03 0.81 0.18 0.00 0.00 0.00 0.00 53.44 54.45 2gut n ALA 76 Cb 0.57 -2.57 -0.04 0.00 0.00 0.00 0.00 19.45 17.41 2gut n ALA 76 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 2gut n SER 77 N 0.13 -8.29 -0.09 0.00 7.64 -1.26 -5.21 113.62 106.54 2gut n SER 77 Ca 0.05 1.42 0.01 0.00 1.01 0.00 0.00 58.87 61.36 2gut n SER 77 Cb 0.35 -3.98 0.01 0.00 -1.01 0.00 0.00 64.21 59.57 2gut n SER 77 CO 0.00 0.00 0.00 0.55 -3.01 0.00 0.00 175.04 172.58