#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2gut s ALA 3 N 0.00 3.38 -0.01 4.61 0.00 -1.26 -5.11 121.76 123.37 2gut s ALA 3 Ca 0.00 -0.94 -0.28 0.00 0.00 0.00 0.00 51.96 50.73 2gut s ALA 3 Cb 0.00 -1.40 0.09 0.00 0.00 0.00 0.00 23.12 21.81 2gut s ALA 3 CO 0.00 0.67 0.77 0.00 0.00 0.00 0.00 175.76 177.20 2gut s MET 4 N -1.70 0.96 0.04 0.00 0.23 -1.26 -5.12 119.30 112.45 2gut s MET 4 Ca 0.21 -0.06 0.00 0.00 -1.03 0.00 0.00 55.69 54.81 2gut s MET 4 Cb -0.12 0.45 0.00 0.00 -1.53 0.00 0.00 34.83 33.63 2gut s MET 4 CO 0.12 -0.36 0.00 0.41 -2.03 0.00 0.00 175.02 173.16 2gut n GLY 5 N 0.31 -3.94 1.77 3.16 0.00 -1.26 -5.08 105.19 100.15 2gut n GLY 5 Ca -0.14 -0.59 0.00 0.00 0.00 0.00 0.00 46.02 45.29 2gut n GLY 5 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2gut n GLN 6 N 0.46 0.00 -3.82 1.61 6.02 -1.26 -5.17 117.38 115.22 2gut n GLN 6 Ca 0.00 0.00 -0.16 0.00 -0.01 0.00 0.00 57.00 56.83 2gut n GLN 6 Cb 0.00 0.00 -0.06 0.00 1.02 0.00 0.00 30.24 31.20 2gut n GLN 6 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 177.06 176.44 2gut n GLU 7 N -3.15 0.37 -1.02 -1.09 1.02 -1.26 -5.04 120.64 110.47 2gut n GLU 7 Ca 0.00 -2.71 -0.20 0.00 -0.02 0.00 0.00 57.16 54.23 2gut n GLU 7 Cb 0.00 2.12 0.14 0.00 -0.02 0.00 0.00 31.44 33.68 2gut n GLU 7 CO 0.00 0.00 0.00 0.25 1.18 0.00 0.00 177.13 178.56 2gut n THR 8 N -0.54 2.84 -2.96 2.62 -2.24 -1.26 -4.72 114.28 108.01 2gut n THR 8 Ca 0.05 -1.61 -0.43 0.00 -2.27 0.00 0.00 64.05 59.79 2gut n THR 8 Cb 0.49 -0.59 0.01 0.00 -2.10 0.00 0.00 70.33 68.14 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 -0.84 6.20 0.00 3.42 8.00 -1.26 -4.75 116.55 127.32 2gut n ASP 9 Ca 0.49 -3.35 0.15 0.00 0.71 0.00 0.00 54.79 52.80 2gut n ASP 9 Cb 1.44 -1.31 0.86 0.00 -0.02 0.00 0.00 41.12 42.10 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 1.75 0.00 0.35 1.24 4.27 -1.26 -3.11 117.44 120.68 2gut n TRP 10 Ca 0.27 0.00 0.06 0.00 -3.89 0.00 0.00 57.50 53.94 2gut n TRP 10 Cb 0.34 -0.11 0.21 0.00 -1.36 0.00 0.00 31.31 30.39 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 -1.11 2.49 -3.22 -2.67 1.74 -1.26 -4.48 116.66 108.15 2gut n ARG 11 Ca 0.20 -1.67 -0.35 0.00 -0.77 0.00 0.00 57.85 55.26 2gut n ARG 11 Cb 0.16 -1.57 -0.06 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 -0.79 6.92 0.14 0.55 0.15 -1.18 -4.99 113.70 114.49 2gut s SER 12 Ca 0.30 1.24 -0.19 0.00 0.70 0.00 0.00 55.95 58.01 2gut s SER 12 Cb 0.19 -2.35 0.00 0.00 -1.71 0.00 0.00 66.02 62.14 2gut s SER 12 CO 0.16 0.04 1.72 0.74 1.20 0.00 0.00 173.24 177.10 2gut h THR 13 N 2.67 0.85 -0.97 6.45 2.02 -1.93 -1.79 112.91 120.21 2gut h THR 13 Ca -0.48 -0.04 0.15 0.00 0.77 0.00 0.00 66.41 66.82 2gut h THR 13 Cb 1.19 0.73 -0.09 0.00 -1.74 0.00 0.00 68.15 68.25 2gut h THR 13 CO 0.66 0.02 0.61 0.00 0.37 0.00 0.00 175.52 177.18 2gut h ALA 14 N 1.20 1.70 0.12 6.16 0.00 -1.97 0.51 119.26 126.96 2gut h ALA 14 Ca 0.12 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.06 2gut h ALA 14 Cb 0.14 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.79 2gut h ALA 14 CO -0.18 0.02 -0.06 0.35 0.00 0.00 0.00 179.25 179.38 2gut h PHE 15 N 0.81 -0.14 -1.00 0.00 3.04 -1.68 -1.61 116.94 116.35 2gut h PHE 15 Ca 0.51 -0.00 0.13 0.00 3.98 0.00 0.00 57.97 62.58 2gut h PHE 15 Cb 0.73 0.05 -0.09 0.00 2.56 0.00 0.00 35.95 39.20 2gut h PHE 15 CO -0.00 -0.09 0.63 -0.09 -2.02 0.00 0.00 178.31 176.74 2gut h ARG 16 N -0.18 0.95 0.43 1.11 2.43 -1.29 -1.97 114.38 115.86 2gut h ARG 16 Ca -0.02 -0.06 -0.01 0.00 -0.81 0.00 0.00 59.98 59.08 2gut h ARG 16 Cb 0.12 -0.21 -0.02 0.00 -0.42 0.00 0.00 29.97 29.44 2gut h ARG 16 CO 0.03 0.63 -0.44 0.37 -1.51 0.00 0.00 179.97 179.05 2gut h GLN 17 N 0.98 -0.83 -0.49 0.20 -0.00 0.00 0.32 115.11 115.28 2gut h GLN 17 Ca 0.50 0.06 0.10 0.00 -0.00 0.00 0.00 58.65 59.31 2gut h GLN 17 Cb 0.53 0.19 -0.08 0.00 0.00 0.00 0.00 27.48 28.11 2gut h GLN 17 CO -0.27 -0.55 -0.03 0.87 0.00 0.00 0.00 178.83 178.84 2gut h LYS 18 N -0.86 0.08 -0.86 1.69 1.57 -0.95 -0.61 116.57 116.63 2gut h LYS 18 Ca -0.05 -0.00 0.03 0.00 -1.87 0.00 0.00 60.65 58.76 2gut h LYS 18 Cb 0.75 -0.02 -0.05 0.00 0.08 0.00 0.00 32.23 32.99 2gut h LYS 18 CO -0.06 0.05 0.55 -0.07 -0.57 0.00 0.00 179.45 179.36 2gut h LEU 19 N 0.08 0.92 -0.44 2.94 -0.00 -1.11 -2.37 115.31 115.33 2gut h LEU 19 Ca 0.24 -0.01 0.03 0.00 -0.00 0.00 0.00 57.88 58.15 2gut h LEU 19 Cb 0.37 -0.21 -0.04 0.00 -0.00 0.00 0.00 40.66 40.78 2gut h LEU 19 CO -0.43 0.63 0.23 0.58 -0.00 0.00 0.00 178.44 179.45 2gut h VAL 20 N 1.08 0.98 -0.79 1.22 2.07 0.11 -2.23 116.25 118.69 2gut h VAL 20 Ca 0.34 -0.16 0.03 0.00 0.82 0.00 0.00 66.70 67.74 2gut h VAL 20 Cb 0.01 0.48 -0.05 0.00 -1.52 0.00 0.00 31.29 30.22 2gut h VAL 20 CO -0.12 0.08 0.51 -1.28 0.02 0.00 0.00 177.57 176.79 2gut h SER 21 N 0.46 0.85 0.23 0.57 0.87 -0.83 -1.62 113.55 114.08 2gut h SER 21 Ca 0.19 -0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.74 2gut h SER 21 Cb 0.08 -0.19 -0.02 0.00 -0.44 0.00 0.00 62.40 61.84 2gut h SER 21 CO -0.13 0.59 -0.21 1.56 -0.53 0.00 0.00 176.83 178.11 2gut h GLN 22 N 1.00 -0.45 -0.72 2.24 1.08 -0.96 -0.28 115.11 117.02 2gut h GLN 22 Ca 0.31 0.03 0.06 0.00 -1.45 0.00 0.00 58.65 57.61 2gut h GLN 22 Cb -0.01 0.10 -0.04 0.00 -0.05 0.00 0.00 27.48 27.48 2gut h GLN 22 CO -0.10 -0.30 0.47 0.82 -0.95 0.00 0.00 178.83 178.77 2gut h ILE 23 N -0.47 1.03 -0.05 2.54 2.04 -1.17 -0.54 117.51 120.89 2gut h ILE 23 Ca -0.00 -0.26 -0.10 0.00 1.00 0.00 0.00 64.86 65.49 2gut h ILE 23 Cb 0.43 0.20 -0.01 0.00 -0.74 0.00 0.00 36.82 36.70 2gut h ILE 23 CO -0.04 0.14 -0.44 -0.08 0.00 0.00 0.00 178.15 177.72 2gut h GLU 24 N 0.76 0.11 0.31 2.37 4.22 -0.73 -2.17 114.58 119.46 2gut h GLU 24 Ca 0.31 -0.06 -0.02 0.00 0.08 0.00 0.00 59.36 59.68 2gut h GLU 24 Cb 0.24 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.50 2gut h GLU 24 CO -0.10 0.54 -0.15 0.22 -2.18 0.00 0.00 179.01 177.34 2gut h ASP 25 N 0.10 -0.35 -1.00 1.04 3.58 0.50 -2.10 116.42 118.18 2gut h ASP 25 Ca 0.01 -0.17 0.10 0.00 0.42 0.00 0.00 57.03 57.39 2gut h ASP 25 Cb 0.83 0.09 -0.08 0.00 1.72 0.00 0.00 39.33 41.89 2gut h ASP 25 CO 0.06 0.12 0.64 0.00 -2.88 0.00 0.00 179.24 177.17 2gut h ALA 26 N -0.64 1.47 -0.41 -0.78 0.00 -1.38 -1.77 119.26 115.76 2gut h ALA 26 Ca -0.04 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.84 2gut h ALA 26 Cb 0.50 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.03 2gut h ALA 26 CO 0.07 0.30 0.12 0.52 0.00 0.00 0.00 179.25 180.26 2gut h MET 27 N 1.05 0.65 -0.16 0.00 2.86 -1.44 0.28 114.93 118.16 2gut h MET 27 Ca 0.48 -0.14 0.05 0.00 -2.06 0.00 0.00 59.70 58.02 2gut h MET 27 Cb 0.38 -0.09 -0.06 0.00 0.06 0.00 0.00 31.60 31.89 2gut h MET 27 CO -0.24 0.65 -0.21 -0.09 1.06 0.00 0.00 176.91 178.08 2gut h ARG 28 N 0.52 -0.24 0.00 1.72 2.43 -0.60 -0.81 114.38 117.40 2gut h ARG 28 Ca 0.13 0.02 -0.06 0.00 -0.81 0.00 0.00 59.98 59.26 2gut h ARG 28 Cb 0.27 0.06 -0.01 0.00 -0.42 0.00 0.00 29.97 29.87 2gut h ARG 28 CO -0.00 -0.16 -0.30 0.87 -1.51 0.00 0.00 179.97 178.87 2gut h LYS 29 N -0.25 0.00 0.00 0.20 1.57 -1.40 -3.02 116.57 113.67 2gut h LYS 29 Ca 0.11 0.00 -0.06 0.00 -1.87 0.00 0.00 60.65 58.83 2gut h LYS 29 Cb 0.42 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.72 2gut h LYS 29 CO -0.31 0.30 -0.27 0.00 -0.57 0.00 0.00 179.45 178.59 2gut h ALA 30 N 1.70 1.28 -5.78 3.86 0.00 0.81 -3.39 119.26 117.73 2gut h ALA 30 Ca -0.00 -0.25 -0.15 0.00 0.00 0.00 0.00 54.91 54.51 2gut h ALA 30 Cb 0.96 -0.04 0.01 0.00 0.00 0.00 0.00 17.79 18.71 2gut h ALA 30 CO 0.04 0.34 -0.80 0.41 0.00 0.00 0.00 179.25 179.24 2gut n GLY 31 N -0.40 -0.86 3.26 0.00 0.00 -0.43 -4.28 105.19 102.47 2gut n GLY 31 Ca -0.01 1.16 -0.16 0.00 0.00 0.00 0.00 46.02 47.00 2gut n GLY 31 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2gut s VAL 32 N -2.09 0.00 -0.90 1.61 -7.23 -1.26 -5.03 120.40 105.50 2gut s VAL 32 Ca 0.28 -1.99 -0.15 0.00 -1.81 0.00 0.00 61.98 58.31 2gut s VAL 32 Cb -0.05 -2.50 0.19 0.00 0.56 0.00 0.00 36.38 34.57 2gut s VAL 32 CO 0.79 0.00 0.95 0.00 -0.31 0.00 0.00 175.10 176.53 2gut s ALA 33 N -3.72 3.86 0.13 1.32 0.00 -1.26 -5.02 121.76 117.06 2gut s ALA 33 Ca 0.40 -3.15 -0.31 0.00 0.00 0.00 0.00 51.96 48.89 2gut s ALA 33 Cb 0.04 -3.75 -0.10 0.00 0.00 0.00 0.00 23.12 19.32 2gut s ALA 33 CO 0.21 -2.56 1.70 -1.01 0.00 0.00 0.00 175.76 174.10 2gut s HIS 34 N 1.07 2.55 0.22 0.00 0.09 -1.26 -4.89 115.29 113.07 2gut s HIS 34 Ca 0.25 0.29 -0.08 0.00 -0.00 0.00 0.00 55.06 55.53 2gut s HIS 34 Cb -0.08 -4.04 0.36 0.00 -0.00 0.00 0.00 32.58 28.81 2gut s HIS 34 CO -0.09 -4.13 1.72 0.77 -0.00 0.00 0.00 174.74 173.02 2gut h SER 35 N 7.85 0.15 0.00 1.40 0.02 -2.04 -3.42 113.55 117.51 2gut h SER 35 Ca -0.44 0.11 0.00 0.00 -0.84 0.00 0.00 61.79 60.62 2gut h SER 35 Cb 1.21 0.11 0.00 0.00 0.14 0.00 0.00 62.40 63.86 2gut h SER 35 CO 0.94 0.07 0.00 1.17 -1.14 0.00 0.00 176.83 177.86 2gut n LYS 36 N -5.06 0.00 0.00 3.45 4.81 -1.26 -5.17 118.16 114.93 2gut n LYS 36 Ca 0.11 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.55 2gut n LYS 36 Cb 0.35 -0.01 0.00 0.00 0.02 0.00 0.00 35.03 35.39 2gut n LYS 36 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 2gut n SER 37 N -2.59 0.00 -0.06 3.14 2.88 -1.26 -4.99 113.62 110.74 2gut n SER 37 Ca 0.00 0.00 -0.08 0.00 -1.33 0.00 0.00 58.87 57.46 2gut n SER 37 Cb 0.00 0.00 -0.01 0.00 -0.75 0.00 0.00 64.21 63.45 2gut n SER 37 CO 0.00 0.00 0.00 0.77 -1.23 0.00 0.00 175.04 174.58 2gut h SER 38 N 0.00 -0.71 -0.86 -3.46 4.64 -1.97 0.31 113.55 111.50 2gut h SER 38 Ca 0.00 0.14 0.16 0.00 -0.47 0.00 0.00 61.79 61.62 2gut h SER 38 Cb 0.00 0.34 -0.10 0.00 -0.31 0.00 0.00 62.40 62.33 2gut h SER 38 CO 0.00 -0.25 0.43 0.11 -0.87 0.00 0.00 176.83 176.25 2gut h LYS 39 N -0.21 0.56 -0.04 4.77 1.57 -1.96 0.22 116.57 121.48 2gut h LYS 39 Ca 0.14 -0.03 -0.15 0.00 -1.87 0.00 0.00 60.65 58.74 2gut h LYS 39 Cb 0.43 -0.13 -0.01 0.00 0.08 0.00 0.00 32.23 32.60 2gut h LYS 39 CO -0.39 0.37 -0.65 -0.44 -0.57 0.00 0.00 179.45 177.78 2gut h ASP 40 N 0.58 0.20 0.26 0.86 3.32 -1.57 -1.92 116.42 118.15 2gut h ASP 40 Ca 0.49 -0.13 -0.01 0.00 0.02 0.00 0.00 57.03 57.40 2gut h ASP 40 Cb 0.75 -0.06 0.00 0.00 0.22 0.00 0.00 39.33 40.24 2gut h ASP 40 CO -0.40 0.79 -0.12 0.24 -1.72 0.00 0.00 179.24 178.03 2gut h MET 41 N 0.13 -0.33 -0.75 3.56 2.86 0.22 -2.27 114.93 118.35 2gut h MET 41 Ca -0.01 0.02 -0.03 0.00 -2.06 0.00 0.00 59.70 57.63 2gut h MET 41 Cb 1.16 0.08 -0.04 0.00 0.06 0.00 0.00 31.60 32.86 2gut h MET 41 CO 0.10 0.02 0.37 0.93 1.06 0.00 0.00 176.91 179.38 2gut h GLU 42 N -0.77 1.07 -0.45 1.72 5.08 -0.77 -2.21 114.58 118.24 2gut h GLU 42 Ca -0.04 -0.14 0.01 0.00 -1.00 0.00 0.00 59.36 58.19 2gut h GLU 42 Cb 0.50 -0.20 -0.02 0.00 0.50 0.00 0.00 28.75 29.53 2gut h GLU 42 CO 0.06 0.82 0.30 1.03 -1.00 0.00 0.00 179.01 180.21 2gut h SER 43 N 1.06 0.52 -0.72 1.42 0.87 -1.37 -2.05 113.55 113.29 2gut h SER 43 Ca 0.26 -0.01 -0.04 0.00 -1.23 0.00 0.00 61.79 60.77 2gut h SER 43 Cb 0.10 -0.13 -0.03 0.00 -0.44 0.00 0.00 62.40 61.90 2gut h SER 43 CO -0.03 0.37 0.29 -0.74 -0.53 0.00 0.00 176.83 176.19 2gut h HIS 44 N 0.61 1.09 -0.86 2.24 6.17 -1.09 -2.47 115.15 120.85 2gut h HIS 44 Ca 0.17 -0.08 0.03 0.00 0.71 0.00 0.00 60.37 61.20 2gut h HIS 44 Cb -0.07 -0.33 -0.05 0.00 2.52 0.00 0.00 27.41 29.49 2gut h HIS 44 CO -0.05 0.84 0.55 0.28 0.71 0.00 0.00 177.93 180.26 2gut h VAL 45 N 1.03 1.14 0.75 5.26 2.07 -1.01 0.73 116.25 126.22 2gut h VAL 45 Ca 0.24 -0.37 -0.04 0.00 0.82 0.00 0.00 66.70 67.35 2gut h VAL 45 Cb 0.20 -0.03 0.01 0.00 -1.52 0.00 0.00 31.29 29.95 2gut h VAL 45 CO -0.02 0.20 -0.36 0.15 0.02 0.00 0.00 177.57 177.56 2gut h PHE 46 N 1.08 -0.93 0.00 1.57 3.04 -1.08 0.29 116.94 120.90 2gut h PHE 46 Ca 0.34 -0.02 0.00 0.00 3.98 0.00 0.00 57.97 62.27 2gut h PHE 46 Cb 0.00 0.31 0.00 0.00 2.56 0.00 0.00 35.95 38.82 2gut h PHE 46 CO -0.02 -0.56 0.00 -0.07 -2.02 0.00 0.00 178.31 175.64 2gut h LEU 47 N -1.16 0.00 0.00 0.59 3.38 -1.34 -0.07 115.31 116.71 2gut h LEU 47 Ca -0.10 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.75 2gut h LEU 47 Cb 0.79 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.52 2gut h LEU 47 CO 0.17 0.00 -1.28 1.17 0.09 0.00 0.00 178.44 178.59 2gut n LYS 48 N -3.00 0.62 -2.72 1.13 4.81 0.24 -4.91 118.16 114.32 2gut n LYS 48 Ca -0.03 0.19 -0.31 0.00 -0.87 0.00 0.00 58.31 57.29 2gut n LYS 48 Cb 0.08 -1.82 -0.04 0.00 0.02 0.00 0.00 35.03 33.28 2gut n LYS 48 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 2gut s ALA 49 N -3.07 3.22 -0.11 3.14 0.00 0.98 -5.00 121.76 120.93 2gut s ALA 49 Ca -0.02 0.02 0.19 0.00 0.00 0.00 0.00 51.96 52.14 2gut s ALA 49 Cb 0.09 -2.90 -0.28 0.00 0.00 0.00 0.00 23.12 20.04 2gut s ALA 49 CO 0.80 -0.03 0.26 1.63 0.00 0.00 0.00 175.76 178.42 2gut n LYS 50 N -1.22 0.77 -4.03 0.00 4.01 -1.26 -4.93 118.16 111.49 2gut n LYS 50 Ca 0.04 -0.10 -0.10 0.00 -0.51 0.00 0.00 58.31 57.64 2gut n LYS 50 Cb 0.54 -1.48 -0.05 0.00 -0.51 0.00 0.00 35.03 33.52 2gut n LYS 50 CO 0.00 0.00 0.00 0.95 -1.11 0.00 0.00 177.40 177.24 2gut s THR 51 N -2.94 0.00 0.57 -0.18 -4.23 -1.26 -5.01 115.64 102.59 2gut s THR 51 Ca -0.08 -1.49 0.28 0.00 -1.18 0.00 0.00 61.69 59.22 2gut s THR 51 Cb 0.09 -2.33 0.38 0.00 1.34 0.00 0.00 72.50 71.98 2gut s THR 51 CO 0.81 0.00 1.99 0.08 -0.54 0.00 0.00 174.62 176.96 2gut h ARG 52 N 2.26 0.00 0.13 3.99 0.11 -1.95 -1.73 114.38 117.18 2gut h ARG 52 Ca -0.28 0.00 -0.01 0.00 0.10 0.00 0.00 59.98 59.80 2gut h ARG 52 Cb 1.25 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.33 2gut h ARG 52 CO 0.38 0.00 -0.06 0.22 0.10 0.00 0.00 179.97 180.61 2gut h ASP 53 N 0.00 -0.15 -0.42 0.08 3.58 -1.98 -1.85 116.42 115.69 2gut h ASP 53 Ca 0.18 -0.41 0.08 0.00 0.42 0.00 0.00 57.03 57.31 2gut h ASP 53 Cb 0.90 0.04 -0.08 0.00 1.72 0.00 0.00 39.33 41.91 2gut h ASP 53 CO -0.00 0.40 -0.12 -0.08 -2.88 0.00 0.00 179.24 176.56 2gut h GLU 54 N -0.77 -0.02 0.75 0.28 4.81 -1.72 0.19 114.58 118.09 2gut h GLU 54 Ca -0.02 0.00 -0.04 0.00 -0.13 0.00 0.00 59.36 59.18 2gut h GLU 54 Cb 0.54 0.00 0.01 0.00 0.63 0.00 0.00 28.75 29.93 2gut h GLU 54 CO 0.03 -0.01 -0.36 -0.92 -0.73 0.00 0.00 179.01 177.02 2gut h TYR 55 N -0.02 -0.93 -0.66 0.92 3.20 -1.54 -0.69 116.97 117.25 2gut h TYR 55 Ca 0.20 -0.02 0.19 0.00 3.14 0.00 0.00 58.73 62.24 2gut h TYR 55 Cb 0.32 0.31 -0.03 0.00 1.54 0.00 0.00 36.73 38.87 2gut h TYR 55 CO -0.38 -0.56 0.53 -0.07 -1.64 0.00 0.00 178.16 176.04 2gut h LEU 56 N -1.08 0.00 0.14 2.82 3.38 -1.03 0.25 115.31 119.79 2gut h LEU 56 Ca -0.10 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.86 2gut h LEU 56 Cb 0.78 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.54 2gut h LEU 56 CO 0.17 0.00 -0.07 -1.28 0.09 0.00 0.00 178.44 177.35 2gut h SER 57 N 0.00 -0.16 -0.69 -0.43 0.87 -0.20 -2.14 113.55 110.81 2gut h SER 57 Ca 0.31 -0.35 -0.01 0.00 -1.23 0.00 0.00 61.79 60.52 2gut h SER 57 Cb 1.37 0.04 -0.03 0.00 -0.44 0.00 0.00 62.40 63.34 2gut h SER 57 CO -0.00 0.44 0.40 -0.07 -0.53 0.00 0.00 176.83 177.06 2gut h LEU 58 N -0.93 0.85 0.45 2.23 3.38 -0.25 -2.02 115.31 119.03 2gut h LEU 58 Ca -0.02 -0.06 -0.02 0.00 0.09 0.00 0.00 57.88 57.87 2gut h LEU 58 Cb 0.49 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 41.03 2gut h LEU 58 CO 0.03 0.67 -0.22 0.58 0.09 0.00 0.00 178.44 179.59 2gut h VAL 59 N 0.97 0.48 -0.10 1.22 2.07 -0.63 -2.19 116.25 118.07 2gut h VAL 59 Ca 0.25 -0.41 0.04 0.00 0.82 0.00 0.00 66.70 67.40 2gut h VAL 59 Cb -0.00 0.64 -0.06 0.00 -1.52 0.00 0.00 31.29 30.35 2gut h VAL 59 CO -0.04 0.06 -0.38 0.00 0.02 0.00 0.00 177.57 177.23 2gut h ALA 60 N -0.49 -0.52 -0.68 1.67 0.00 -1.26 0.91 119.26 118.90 2gut h ALA 60 Ca -0.06 -0.00 0.14 0.00 0.00 0.00 0.00 54.91 54.98 2gut h ALA 60 Cb 0.57 0.70 -0.10 0.00 0.00 0.00 0.00 17.79 18.97 2gut h ALA 60 CO 0.10 -0.88 0.17 -0.09 0.00 0.00 0.00 179.25 178.56 2gut h ARG 61 N -0.47 0.29 -0.31 0.00 2.43 -1.42 0.28 114.38 115.17 2gut h ARG 61 Ca 0.08 -0.02 -0.01 0.00 -0.81 0.00 0.00 59.98 59.22 2gut h ARG 61 Cb 0.60 -0.06 -0.01 0.00 -0.42 0.00 0.00 29.97 30.07 2gut h ARG 61 CO -0.36 0.19 0.17 -0.07 -1.51 0.00 0.00 179.97 178.39 2gut h LEU 62 N 0.29 0.39 0.42 3.80 3.38 -0.64 -1.82 115.31 121.13 2gut h LEU 62 Ca 0.37 -0.08 -0.02 0.00 0.09 0.00 0.00 57.88 58.24 2gut h LEU 62 Cb 0.58 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 41.24 2gut h LEU 62 CO -0.45 0.36 -0.20 0.40 0.09 0.00 0.00 178.44 178.64 2gut h ILE 63 N 0.38 0.59 -0.99 1.22 2.04 0.43 -1.74 117.51 119.44 2gut h ILE 63 Ca 0.11 -0.21 0.22 0.00 1.00 0.00 0.00 64.86 65.98 2gut h ILE 63 Cb 0.06 0.69 -0.10 0.00 -0.74 0.00 0.00 36.82 36.73 2gut h ILE 63 CO -0.02 0.04 0.62 0.40 0.00 0.00 0.00 178.15 179.20 2gut h ILE 64 N -0.68 0.64 -0.45 -0.67 2.04 -0.46 0.15 117.51 118.07 2gut h ILE 64 Ca -0.06 -0.20 -0.14 0.00 1.00 0.00 0.00 64.86 65.47 2gut h ILE 64 Cb 0.49 0.02 -0.01 0.00 -0.74 0.00 0.00 36.82 36.58 2gut h ILE 64 CO 0.09 0.10 -0.27 -0.74 0.00 0.00 0.00 178.15 177.34 2gut h HIS 65 N 0.57 1.14 -0.16 1.37 2.76 -1.08 -2.38 115.15 117.37 2gut h HIS 65 Ca 0.56 -0.30 -0.02 0.00 -2.20 0.00 0.00 60.37 58.42 2gut h HIS 65 Cb 1.15 -0.26 -0.01 0.00 1.55 0.00 0.00 27.41 29.85 2gut h HIS 65 CO -0.00 1.13 0.02 0.74 -1.30 0.00 0.00 177.93 178.51 2gut h PHE 66 N 0.83 0.29 -0.34 5.26 0.04 0.12 -2.47 116.94 120.66 2gut h PHE 66 Ca 0.09 -0.04 0.03 0.00 2.80 0.00 0.00 57.97 60.86 2gut h PHE 66 Cb 0.86 -0.08 -0.03 0.00 2.20 0.00 0.00 35.95 38.90 2gut h PHE 66 CO 0.06 0.45 0.14 0.00 -0.60 0.00 0.00 178.31 178.36 2gut h ARG 67 N 0.04 0.29 -0.44 1.51 3.08 -1.02 -2.25 114.38 115.59 2gut h ARG 67 Ca 0.05 -0.02 0.06 0.00 0.07 0.00 0.00 59.98 60.14 2gut h ARG 67 Cb 0.33 -0.06 -0.05 0.00 0.08 0.00 0.00 29.97 30.26 2gut h ARG 67 CO 0.00 0.19 0.13 0.22 -1.07 0.00 0.00 179.97 179.45 2gut h ASP 68 N 0.30 0.11 -0.84 7.04 1.82 -1.38 -1.78 116.42 121.69 2gut h ASP 68 Ca 0.15 0.06 0.08 0.00 -0.39 0.00 0.00 57.03 56.94 2gut h ASP 68 Cb 0.10 0.06 -0.07 0.00 0.68 0.00 0.00 39.33 40.10 2gut h ASP 68 CO -0.14 0.09 0.49 0.40 -1.61 0.00 0.00 179.24 178.48 2gut h ILE 69 N 0.29 0.95 0.44 2.25 2.04 -1.00 0.97 117.51 123.45 2gut h ILE 69 Ca 0.21 -0.29 -0.01 0.00 1.00 0.00 0.00 64.86 65.76 2gut h ILE 69 Cb 0.22 0.03 -0.01 0.00 -0.74 0.00 0.00 36.82 36.32 2gut h ILE 69 CO -0.23 0.16 -0.32 -0.74 0.00 0.00 0.00 178.15 177.02 2gut h HIS 70 N 0.85 -0.84 0.00 1.37 2.76 -0.77 -2.20 115.15 116.33 2gut h HIS 70 Ca 0.39 -0.00 -0.02 0.00 -2.20 0.00 0.00 60.37 58.53 2gut h HIS 70 Cb 0.31 0.31 -0.00 0.00 1.55 0.00 0.00 27.41 29.57 2gut h HIS 70 CO -0.05 -0.47 -0.11 -0.91 -1.30 0.00 0.00 177.93 175.09 2gut h ASN 71 N -0.74 0.00 -5.00 3.26 4.21 -1.08 -3.48 115.58 112.75 2gut h ASN 71 Ca -0.04 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.47 2gut h ASN 71 Cb 0.63 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.82 2gut h ASN 71 CO 0.02 0.11 -0.96 1.17 -1.29 0.00 0.00 177.43 176.48 2gut n LYS 72 N -4.00 -3.36 -3.38 0.81 4.81 0.31 -5.02 118.16 108.33 2gut n LYS 72 Ca -0.02 2.70 -0.24 0.00 -0.87 0.00 0.00 58.31 59.88 2gut n LYS 72 Cb 0.20 -5.13 -0.01 0.00 0.02 0.00 0.00 35.03 30.12 2gut n LYS 72 CO 0.00 0.00 0.00 0.21 1.17 0.00 0.00 177.40 178.78 2gut s LYS 73 N -1.50 3.47 -0.51 1.64 2.20 -1.25 -5.02 119.74 118.77 2gut s LYS 73 Ca -0.01 -0.34 -0.28 0.00 -0.36 0.00 0.00 55.97 54.97 2gut s LYS 73 Cb 0.00 -2.66 0.00 0.00 -1.51 0.00 0.00 37.83 33.66 2gut s LYS 73 CO 0.74 0.14 1.56 0.45 -0.36 0.00 0.00 175.35 177.88 2gut s SER 74 N -4.04 5.96 -0.23 1.43 0.15 -1.26 -4.27 113.70 111.44 2gut s SER 74 Ca 0.40 0.53 -0.04 0.00 0.70 0.00 0.00 55.95 57.54 2gut s SER 74 Cb -0.10 -2.54 0.02 0.00 -1.71 0.00 0.00 66.02 61.69 2gut s SER 74 CO 0.36 -1.79 0.08 1.67 1.20 0.00 0.00 173.24 174.76 2gut n GLN 75 N 8.64 -3.44 -1.11 5.44 7.27 -1.26 -5.02 117.38 127.91 2gut n GLN 75 Ca 0.16 2.73 -0.02 0.00 0.07 0.00 0.00 57.00 59.94 2gut n GLN 75 Cb 0.49 -4.74 -0.03 0.00 2.41 0.00 0.00 30.24 28.37 2gut n GLN 75 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 2gut n ALA 76 N 0.94 3.02 -3.17 1.69 0.00 -1.26 -5.02 120.51 116.71 2gut n ALA 76 Ca -0.14 -1.25 -0.14 0.00 0.00 0.00 0.00 53.44 51.91 2gut n ALA 76 Cb 0.21 -0.46 0.07 0.00 0.00 0.00 0.00 19.45 19.28 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 0.18 -4.57 0.00 0.00 7.64 -1.26 -5.04 113.62 110.57 2gut n SER 77 Ca -0.12 -0.61 0.00 0.00 1.01 0.00 0.00 58.87 59.15 2gut n SER 77 Cb 0.84 -4.75 0.00 0.00 -1.01 0.00 0.00 64.21 59.30 2gut n SER 77 CO 0.00 0.00 0.00 0.55 -3.01 0.00 0.00 175.04 172.58