#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knl s ASN 9 N 0.00 4.33 -0.60 0.55 0.01 -1.26 -5.09 114.94 112.89 3knl s ASN 9 Ca 0.00 -0.47 -0.08 0.00 -0.71 0.00 0.00 52.86 51.60 3knl s ASN 9 Cb 0.00 -0.79 0.15 0.00 0.41 0.00 0.00 41.25 41.03 3knl s ASN 9 CO 0.00 0.14 0.46 -0.22 -1.51 0.00 0.00 177.10 175.98 3knl s LEU 10 N -2.48 5.77 0.17 0.60 0.20 -1.26 -4.95 118.68 116.73 3knl s LEU 10 Ca 0.23 -2.39 0.01 0.00 0.69 0.00 0.00 54.13 52.67 3knl s LEU 10 Cb -0.10 -2.00 0.03 0.00 -0.43 0.00 0.00 46.19 43.69 3knl s LEU 10 CO 0.14 -0.56 0.66 -1.20 -0.29 0.00 0.00 176.35 175.10 3knl n SER 11 N 4.24 0.01 -0.32 3.68 7.64 -1.26 -0.45 113.62 127.17 3knl n SER 11 Ca 0.02 0.15 0.01 0.00 1.01 0.00 0.00 58.87 60.06 3knl n SER 11 Cb 0.41 -0.03 0.04 0.00 -1.01 0.00 0.00 64.21 63.61 3knl n SER 11 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3knl n ALA 12 N -1.15 2.54 0.21 -0.43 0.00 -1.26 -2.63 120.51 117.79 3knl n ALA 12 Ca -0.00 -0.15 0.07 0.00 0.00 0.00 0.00 53.44 53.36 3knl n ALA 12 Cb 0.60 -1.00 0.43 0.00 0.00 0.00 0.00 19.45 19.47 3knl n ALA 12 CO 0.00 0.00 0.00 1.37 0.00 0.00 0.00 177.50 178.87 3knl h LEU 13 N 0.42 0.00 -0.83 0.00 8.10 -1.20 -3.00 115.31 118.80 3knl h LEU 13 Ca 0.00 0.00 0.32 0.00 0.11 0.00 0.00 57.88 58.31 3knl h LEU 13 Cb 0.30 0.00 -0.15 0.00 -0.44 0.00 0.00 40.66 40.37 3knl h LEU 13 CO 0.02 0.30 0.35 1.17 -4.11 0.00 0.00 178.44 176.17 3knl n LYS 14 N -3.57 -0.05 -0.30 0.17 4.81 -1.08 0.14 118.16 118.27 3knl n LYS 14 Ca -0.01 1.17 0.14 0.00 -0.87 0.00 0.00 58.31 58.74 3knl n LYS 14 Cb 0.44 -2.04 0.31 0.00 0.02 0.00 0.00 35.03 33.75 3knl n LYS 14 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 3knl h ARG 15 N 0.00 0.30 -0.04 1.64 2.47 -1.82 0.70 114.38 117.64 3knl h ARG 15 Ca 0.66 -0.02 -0.01 0.00 -1.26 0.00 0.00 59.98 59.35 3knl h ARG 15 Cb 1.68 -0.07 -0.00 0.00 -1.65 0.00 0.00 29.97 29.93 3knl h ARG 15 CO -0.67 0.20 -0.01 1.25 0.56 0.00 0.00 179.97 181.30 3knl h HIS 16 N 0.31 0.09 -0.99 3.04 2.76 0.93 0.94 115.15 122.24 3knl h HIS 16 Ca 0.56 -0.02 0.19 0.00 -2.20 0.00 0.00 60.37 58.90 3knl h HIS 16 Cb 1.11 -0.02 -0.18 0.00 1.55 0.00 0.00 27.41 29.86 3knl h HIS 16 CO -0.18 0.42 -0.27 -2.13 -1.30 0.00 0.00 177.93 174.47 3knl n ARG 17 N -4.85 -0.11 0.14 5.26 0.63 0.15 0.40 116.66 118.28 3knl n ARG 17 Ca -0.07 1.54 -0.13 0.00 -0.92 0.00 0.00 57.85 58.26 3knl n ARG 17 Cb 0.21 -2.30 -0.08 0.00 0.45 0.00 0.00 32.46 30.74 3knl n ARG 17 CO 0.00 0.00 0.00 1.96 -2.51 0.00 0.00 177.63 177.08 3knl h GLN 18 N 0.00 -0.35 -0.43 -0.14 4.20 -1.14 -3.08 115.11 114.17 3knl h GLN 18 Ca 0.45 0.02 0.06 0.00 0.06 0.00 0.00 58.65 59.25 3knl h GLN 18 Cb 0.70 0.08 -0.07 0.00 0.30 0.00 0.00 27.48 28.49 3knl h GLN 18 CO -1.01 -0.05 -0.18 0.45 -0.67 0.00 0.00 178.83 177.37 3knl n SER 19 N -5.12 -0.30 -0.09 1.46 2.88 0.16 0.16 113.62 112.77 3knl n SER 19 Ca -0.09 0.76 -0.10 0.00 -1.33 0.00 0.00 58.87 58.10 3knl n SER 19 Cb 0.24 -0.17 -0.03 0.00 -0.75 0.00 0.00 64.21 63.51 3knl n SER 19 CO 0.00 0.00 0.00 -0.07 -1.23 0.00 0.00 175.04 173.74 3knl h LEU 20 N 0.00 0.39 -1.03 2.46 3.38 -1.21 -0.75 115.31 118.56 3knl h LEU 20 Ca 0.14 -0.20 0.19 0.00 0.09 0.00 0.00 57.88 58.10 3knl h LEU 20 Cb 0.25 -0.10 -0.10 0.00 0.09 0.00 0.00 40.66 40.79 3knl h LEU 20 CO -0.43 0.49 0.61 0.11 0.09 0.00 0.00 178.44 179.32 3knl h LYS 21 N 0.28 0.74 0.02 1.13 1.57 0.16 -1.28 116.57 119.19 3knl h LYS 21 Ca 0.09 -0.04 -0.00 0.00 -1.87 0.00 0.00 60.65 58.82 3knl h LYS 21 Cb 0.24 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.38 3knl h LYS 21 CO -0.00 0.49 -0.01 -0.09 -0.57 0.00 0.00 179.45 179.27 3knl h ARG 22 N 0.76 -0.02 -1.00 3.15 2.43 -0.96 -2.25 114.38 116.50 3knl h ARG 22 Ca 0.57 0.00 0.36 0.00 -0.81 0.00 0.00 59.98 60.10 3knl h ARG 22 Cb 0.89 0.00 -0.16 0.00 -0.42 0.00 0.00 29.97 30.28 3knl h ARG 22 CO -0.36 0.68 0.54 -0.09 -1.51 0.00 0.00 179.97 179.22 3knl h ARG 23 N -0.75 0.18 -0.03 0.20 2.43 -0.09 0.42 114.38 116.74 3knl h ARG 23 Ca -0.00 -0.01 -0.06 0.00 -0.81 0.00 0.00 59.98 59.10 3knl h ARG 23 Cb 0.71 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.22 3knl h ARG 23 CO 0.00 0.12 -0.21 1.25 -1.51 0.00 0.00 179.97 179.62 3knl h LEU 24 N 0.18 0.23 -0.87 3.80 7.12 -1.31 -0.57 115.31 123.89 3knl h LEU 24 Ca 0.78 -0.70 0.14 0.00 0.13 0.00 0.00 57.88 58.22 3knl h LEU 24 Cb 1.90 -0.07 -0.09 0.00 -0.53 0.00 0.00 40.66 41.87 3knl h LEU 24 CO -0.68 0.90 0.47 -0.09 -0.13 0.00 0.00 178.44 178.91 3knl h ARG 25 N -0.42 0.67 0.00 1.25 2.43 0.38 -2.71 114.38 115.98 3knl h ARG 25 Ca -0.02 -0.04 -0.25 0.00 -0.81 0.00 0.00 59.98 58.86 3knl h ARG 25 Cb 0.91 -0.15 -0.04 0.00 -0.42 0.00 0.00 29.97 30.26 3knl h ARG 25 CO 0.04 0.45 -1.81 0.27 -1.51 0.00 0.00 179.97 177.41 3knl n ASN 26 N -4.82 0.57 -0.18 -3.80 2.04 -0.08 -3.81 115.26 105.18 3knl n ASN 26 Ca 0.17 0.26 0.25 0.00 -0.44 0.00 0.00 54.58 54.82 3knl n ASN 26 Cb 0.41 0.45 0.65 0.00 -2.53 0.00 0.00 39.78 38.77 3knl n ASN 26 CO 0.00 0.00 0.00 0.50 -0.44 0.00 0.00 177.26 177.32 3knl h LYS 27 N 0.00 0.12 0.00 -3.83 3.11 -0.81 0.26 116.57 115.41 3knl h LYS 27 Ca -0.29 -0.01 0.00 0.00 -2.81 0.00 0.00 60.65 57.54 3knl h LYS 27 Cb 1.85 -0.03 0.00 0.00 -1.00 0.00 0.00 32.23 33.05 3knl h LYS 27 CO 0.05 0.08 0.00 0.00 -2.81 0.00 0.00 179.45 176.77 3knl n ALA 28 N -2.64 0.00 0.19 5.00 0.00 -1.05 -2.54 120.51 119.47 3knl n ALA 28 Ca 0.18 0.00 0.04 0.00 0.00 0.00 0.00 53.44 53.66 3knl n ALA 28 Cb 0.85 0.00 0.22 0.00 0.00 0.00 0.00 19.45 20.52 3knl n ALA 28 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 177.50 179.07 3knl h LYS 29 N 0.00 0.00 0.00 0.00 2.10 -1.59 0.43 116.57 117.50 3knl h LYS 29 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3knl h LYS 29 Cb 0.00 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.33 3knl h LYS 29 CO 0.00 0.00 0.00 1.63 -2.00 0.00 0.00 179.45 179.08 3knl n LYS 30 N -2.05 0.00 0.00 0.07 4.76 0.86 -2.31 118.16 119.50 3knl n LYS 30 Ca -0.01 0.45 0.06 0.00 -2.87 0.00 0.00 58.31 55.94 3knl n LYS 30 Cb 0.56 -1.35 0.27 0.00 -1.84 0.00 0.00 35.03 32.67 3knl n LYS 30 CO 0.00 0.00 0.00 -1.13 -1.37 0.00 0.00 177.40 174.90 3knl n SER 31 N -1.85 0.00 0.09 4.39 3.41 -0.00 -1.36 113.62 118.30 3knl n SER 31 Ca 0.00 0.30 -0.07 0.00 -0.26 0.00 0.00 58.87 58.84 3knl n SER 31 Cb 0.00 -0.39 0.01 0.00 -0.26 0.00 0.00 64.21 63.57 3knl n SER 31 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3knl h ALA 32 N 2.48 0.57 0.03 7.33 0.00 -1.08 -1.87 119.26 126.73 3knl h ALA 32 Ca 0.00 -0.73 -0.00 0.00 0.00 0.00 0.00 54.91 54.18 3knl h ALA 32 Cb 0.15 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.85 3knl h ALA 32 CO 0.00 0.94 -0.02 0.82 0.00 0.00 0.00 179.25 181.00 3knl h ILE 33 N 0.07 0.00 -0.75 0.00 1.08 -0.79 -3.06 117.51 114.05 3knl h ILE 33 Ca -0.03 -0.08 0.17 0.00 -0.39 0.00 0.00 64.86 64.53 3knl h ILE 33 Cb 1.47 0.00 -0.14 0.00 -3.07 0.00 0.00 36.82 35.08 3knl h ILE 33 CO 0.12 0.00 -0.12 0.29 -0.69 0.00 0.00 178.15 177.76 3knl n LYS 34 N -2.33 -0.07 0.12 2.37 5.02 -1.16 0.14 118.16 122.26 3knl n LYS 34 Ca -0.01 1.16 -0.13 0.00 -2.02 0.00 0.00 58.31 57.31 3knl n LYS 34 Cb 0.02 -1.77 -0.06 0.00 -0.02 0.00 0.00 35.03 33.20 3knl n LYS 34 CO 0.00 0.00 0.00 1.15 -0.52 0.00 0.00 177.40 178.03 3knl h THR 35 N 0.00 0.41 -0.23 -0.18 2.02 -1.43 -1.38 112.91 112.13 3knl h THR 35 Ca 0.39 0.00 -0.13 0.00 0.77 0.00 0.00 66.41 67.45 3knl h THR 35 Cb 0.69 0.41 -0.01 0.00 -1.74 0.00 0.00 68.15 67.50 3knl h THR 35 CO -0.75 0.00 -0.40 -0.07 0.37 0.00 0.00 175.52 174.67 3knl h LEU 36 N -0.49 0.58 -0.17 2.58 -0.00 -0.19 -3.06 115.31 114.56 3knl h LEU 36 Ca 0.03 -0.25 0.05 0.00 -0.00 0.00 0.00 57.88 57.70 3knl h LEU 36 Cb 0.51 -0.16 -0.06 0.00 -0.00 0.00 0.00 40.66 40.95 3knl h LEU 36 CO -0.14 0.91 -0.22 0.28 -0.00 0.00 0.00 178.44 179.27 3knl h SER 37 N 0.45 -0.68 -0.35 -0.43 0.02 -0.52 -1.78 113.55 110.26 3knl h SER 37 Ca 0.04 0.12 0.07 0.00 -0.84 0.00 0.00 61.79 61.18 3knl h SER 37 Cb 0.89 0.32 -0.09 0.00 0.14 0.00 0.00 62.40 63.66 3knl h SER 37 CO 0.08 -0.26 -0.37 0.11 -1.14 0.00 0.00 176.83 175.24 3knl h LYS 38 N -0.26 -0.31 -0.48 3.45 1.57 -1.16 -2.07 116.57 117.32 3knl h LYS 38 Ca 0.11 0.02 0.06 0.00 -1.87 0.00 0.00 60.65 58.97 3knl h LYS 38 Cb 0.43 0.07 -0.05 0.00 0.08 0.00 0.00 32.23 32.76 3knl h LYS 38 CO -0.32 -0.20 0.20 0.87 -0.57 0.00 0.00 179.45 179.43 3knl h LYS 39 N -0.32 0.38 0.02 3.15 1.57 -1.46 1.82 116.57 121.73 3knl h LYS 39 Ca 0.14 -0.02 0.02 0.00 -1.87 0.00 0.00 60.65 58.92 3knl h LYS 39 Cb 0.57 -0.09 -0.05 0.00 0.08 0.00 0.00 32.23 32.74 3knl h LYS 39 CO -0.52 0.25 -0.52 0.00 -0.57 0.00 0.00 179.45 178.09 3knl h ALA 40 N 1.30 -0.95 -0.32 3.86 0.00 -0.66 0.34 119.26 122.83 3knl h ALA 40 Ca 0.22 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 55.03 3knl h ALA 40 Cb 0.20 0.94 -0.01 0.00 0.00 0.00 0.00 17.79 18.91 3knl h ALA 40 CO -0.20 -1.10 0.12 -0.84 0.00 0.00 0.00 179.25 177.23 3knl h ILE 41 N -0.67 1.18 0.00 0.00 3.07 -1.21 0.14 117.51 120.03 3knl h ILE 41 Ca 0.01 -0.57 0.00 0.00 1.55 0.00 0.00 64.86 65.85 3knl h ILE 41 Cb 0.71 0.97 0.00 0.00 -0.27 0.00 0.00 36.82 38.23 3knl h ILE 41 CO -0.34 0.20 0.00 1.67 -1.05 0.00 0.00 178.15 178.63 3knl n GLN 42 N -4.72 0.00 -0.21 0.16 -0.06 0.62 0.32 117.38 113.48 3knl n GLN 42 Ca -0.02 0.58 -0.01 0.00 -2.00 0.00 0.00 57.00 55.56 3knl n GLN 42 Cb 0.14 -1.24 0.06 0.00 -4.06 0.00 0.00 30.24 25.14 3knl n GLN 42 CO 0.00 0.00 0.00 -0.07 -0.20 0.00 0.00 177.06 176.79 3knl h LEU 43 N 0.00 -0.63 -0.65 1.69 3.38 -0.41 0.05 115.31 118.73 3knl h LEU 43 Ca 0.00 0.19 0.11 0.00 0.09 0.00 0.00 57.88 58.28 3knl h LEU 43 Cb 0.00 0.41 -0.12 0.00 0.09 0.00 0.00 40.66 41.04 3knl h LEU 43 CO 0.00 -0.22 -0.35 0.00 0.09 0.00 0.00 178.44 177.96 3knl h ALA 44 N 1.59 -0.02 0.00 1.53 0.00 -0.19 1.92 119.26 124.09 3knl h ALA 44 Ca 0.30 0.18 -0.02 0.00 0.00 0.00 0.00 54.91 55.37 3knl h ALA 44 Cb 0.47 0.83 -0.00 0.00 0.00 0.00 0.00 17.79 19.09 3knl h ALA 44 CO -0.66 -0.68 -0.10 0.37 0.00 0.00 0.00 179.25 178.19 3knl h GLN 45 N -0.14 0.00 0.00 0.00 -0.00 0.16 -1.18 115.11 113.96 3knl h GLN 45 Ca 0.25 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.90 3knl h GLN 45 Cb 0.56 0.00 0.00 0.00 0.00 0.00 0.00 27.48 28.04 3knl h GLN 45 CO -0.73 0.10 -0.35 0.39 0.00 0.00 0.00 178.83 178.24 3knl n GLU 46 N -3.68 0.05 0.00 1.69 1.02 0.58 -5.00 120.64 115.30 3knl n GLU 46 Ca -0.02 0.02 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 3knl n GLU 46 Cb 0.21 -1.54 0.00 0.00 -0.02 0.00 0.00 31.44 30.09 3knl n GLU 46 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3knl n GLY 47 N 1.47 2.72 2.11 0.62 0.00 0.28 -5.02 105.19 107.37 3knl n GLY 47 Ca 0.06 -0.76 -0.04 0.00 0.00 0.00 0.00 46.02 45.28 3knl n GLY 47 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3knl n LYS 48 N 0.00 0.00 0.20 1.61 5.02 -1.24 -4.79 118.16 118.95 3knl n LYS 48 Ca 0.00 0.00 -0.08 0.00 -2.02 0.00 0.00 58.31 56.21 3knl n LYS 48 Cb 0.00 -0.67 -0.04 0.00 -0.02 0.00 0.00 35.03 34.30 3knl n LYS 48 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3knl h ALA 49 N 6.43 -1.12 -0.82 7.82 0.00 -1.93 -1.60 119.26 128.05 3knl h ALA 49 Ca 0.01 -0.11 0.16 0.00 0.00 0.00 0.00 54.91 54.96 3knl h ALA 49 Cb 0.70 0.20 -0.15 0.00 0.00 0.00 0.00 17.79 18.53 3knl h ALA 49 CO 0.80 -1.09 -0.25 1.49 0.00 0.00 0.00 179.25 180.20 3knl h GLU 50 N -0.51 -0.02 0.00 0.00 4.81 -1.91 0.19 114.58 117.14 3knl h GLU 50 Ca -0.05 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.18 3knl h GLU 50 Cb 0.39 0.01 0.00 0.00 0.63 0.00 0.00 28.75 29.77 3knl h GLU 50 CO 0.08 -0.02 -0.32 1.05 -0.73 0.00 0.00 179.01 179.08 3knl h GLU 51 N -0.03 0.00 0.95 1.92 4.11 -1.97 -2.66 114.58 116.91 3knl h GLU 51 Ca 0.37 0.00 -0.05 0.00 0.07 0.00 0.00 59.36 59.75 3knl h GLU 51 Cb 0.60 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.86 3knl h GLU 51 CO -0.85 0.00 -0.46 0.00 0.07 0.00 0.00 179.01 177.77 3knl h ALA 52 N 2.41 -1.28 0.33 1.06 0.00 0.39 -0.42 119.26 121.75 3knl h ALA 52 Ca 0.00 -0.28 -0.00 0.00 0.00 0.00 0.00 54.91 54.63 3knl h ALA 52 Cb 0.80 0.49 -0.03 0.00 0.00 0.00 0.00 17.79 19.05 3knl h ALA 52 CO 0.00 -1.20 -0.49 -0.07 0.00 0.00 0.00 179.25 177.49 3knl h LEU 53 N -1.31 -1.40 -0.11 0.00 3.38 -1.44 -1.74 115.31 112.69 3knl h LEU 53 Ca -0.13 0.13 0.01 0.00 0.09 0.00 0.00 57.88 57.98 3knl h LEU 53 Cb 0.98 0.49 -0.01 0.00 0.09 0.00 0.00 40.66 42.21 3knl h LEU 53 CO 0.21 -0.60 -0.06 1.17 0.09 0.00 0.00 178.44 179.25 3knl n LYS 54 N -5.52 -0.05 -0.04 1.13 4.81 -1.00 0.12 118.16 117.60 3knl n LYS 54 Ca -0.10 0.45 -0.09 0.00 -0.87 0.00 0.00 58.31 57.71 3knl n LYS 54 Cb 0.43 -0.67 -0.06 0.00 0.02 0.00 0.00 35.03 34.75 3knl n LYS 54 CO 0.00 0.00 0.00 0.82 1.17 0.00 0.00 177.40 179.39 3knl h ILE 55 N 0.00 0.00 -0.88 3.15 1.08 -0.61 -0.88 117.51 119.36 3knl h ILE 55 Ca 0.02 0.00 0.24 0.00 -0.39 0.00 0.00 64.86 64.73 3knl h ILE 55 Cb 0.04 0.00 -0.15 0.00 -3.07 0.00 0.00 36.82 33.65 3knl h ILE 55 CO -0.10 0.00 0.22 -0.03 -0.69 0.00 0.00 178.15 177.55 3knl h MET 56 N -0.29 0.18 -0.84 2.37 4.05 0.12 1.33 114.93 121.85 3knl h MET 56 Ca 0.03 -0.01 0.11 0.00 -0.28 0.00 0.00 59.70 59.55 3knl h MET 56 Cb 0.38 -0.04 -0.06 0.00 -0.80 0.00 0.00 31.60 31.08 3knl h MET 56 CO -0.30 0.12 0.54 -0.09 0.23 0.00 0.00 176.91 177.41 3knl h ARG 57 N 0.18 0.73 0.00 0.39 2.43 0.23 0.71 114.38 119.05 3knl h ARG 57 Ca 0.56 -0.04 -0.13 0.00 -0.81 0.00 0.00 59.98 59.55 3knl h ARG 57 Cb 1.13 -0.16 -0.02 0.00 -0.42 0.00 0.00 29.97 30.50 3knl h ARG 57 CO -0.68 0.48 -0.62 -0.22 -1.51 0.00 0.00 179.97 177.42 3knl h LYS 58 N 0.75 0.00 0.42 0.20 1.63 0.21 -2.64 116.57 117.14 3knl h LYS 58 Ca 0.40 0.00 -0.02 0.00 -0.85 0.00 0.00 60.65 60.17 3knl h LYS 58 Cb 0.51 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.14 3knl h LYS 58 CO -0.16 0.62 -0.20 0.00 -3.45 0.00 0.00 179.45 176.26 3knl h ALA 59 N 1.38 -1.09 -0.82 5.00 0.00 0.41 -1.65 119.26 122.49 3knl h ALA 59 Ca -0.01 -0.12 0.20 0.00 0.00 0.00 0.00 54.91 54.98 3knl h ALA 59 Cb 1.44 0.22 -0.13 0.00 0.00 0.00 0.00 17.79 19.31 3knl h ALA 59 CO 0.08 -1.05 0.14 1.49 0.00 0.00 0.00 179.25 179.91 3knl h GLU 60 N -0.60 0.17 -0.16 0.00 4.81 -0.35 -0.17 114.58 118.27 3knl h GLU 60 Ca -0.06 -0.01 0.05 0.00 -0.13 0.00 0.00 59.36 59.21 3knl h GLU 60 Cb 0.44 -0.04 -0.07 0.00 0.63 0.00 0.00 28.75 29.71 3knl h GLU 60 CO 0.10 0.11 -0.32 1.03 -0.73 0.00 0.00 179.01 179.20 3knl h SER 61 N 0.18 -1.00 -0.13 1.04 0.87 -1.34 -1.71 113.55 111.46 3knl h SER 61 Ca 0.49 0.15 -0.01 0.00 -1.23 0.00 0.00 61.79 61.19 3knl h SER 61 Cb 0.92 0.43 -0.01 0.00 -0.44 0.00 0.00 62.40 63.31 3knl h SER 61 CO -0.65 -0.35 0.07 0.25 -0.53 0.00 0.00 176.83 175.62 3knl h LEU 62 N -0.38 0.18 0.45 2.23 6.46 -0.08 -2.33 115.31 121.84 3knl h LEU 62 Ca 0.10 -0.01 -0.02 0.00 -0.12 0.00 0.00 57.88 57.83 3knl h LEU 62 Cb 0.54 -0.05 0.00 0.00 -0.73 0.00 0.00 40.66 40.43 3knl h LEU 62 CO -0.37 0.16 -0.22 0.40 -0.62 0.00 0.00 178.44 177.79 3knl h ILE 63 N 0.21 0.00 0.00 4.05 2.04 -0.37 -2.05 117.51 121.38 3knl h ILE 63 Ca 0.05 -0.11 0.00 0.00 1.00 0.00 0.00 64.86 65.80 3knl h ILE 63 Cb 0.03 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.11 3knl h ILE 63 CO -0.01 0.00 0.00 0.47 0.00 0.00 0.00 178.15 178.61 3knl n ASP 64 N -3.94 0.32 0.09 1.72 8.00 -0.96 -0.08 116.55 121.71 3knl n ASP 64 Ca -0.08 0.65 -0.04 0.00 0.71 0.00 0.00 54.79 56.03 3knl n ASP 64 Cb 0.24 -0.69 -0.02 0.00 -0.02 0.00 0.00 41.12 40.63 3knl n ASP 64 CO 0.00 0.00 0.00 0.11 -0.39 0.00 0.00 177.20 176.92 3knl h LYS 65 N 0.00 -0.25 -0.98 -1.24 1.79 -1.15 -2.47 116.57 112.27 3knl h LYS 65 Ca 0.00 0.02 0.23 0.00 -2.18 0.00 0.00 60.65 58.72 3knl h LYS 65 Cb 0.01 0.06 -0.08 0.00 -1.58 0.00 0.00 32.23 30.64 3knl h LYS 65 CO 0.00 -0.17 0.64 0.00 -1.08 0.00 0.00 179.45 178.84 3knl h ALA 66 N -1.70 2.21 -0.16 3.86 0.00 -0.52 -1.03 119.26 121.91 3knl h ALA 66 Ca -0.03 0.04 0.03 0.00 0.00 0.00 0.00 54.91 54.95 3knl h ALA 66 Cb 0.20 -0.01 -0.05 0.00 0.00 0.00 0.00 17.79 17.93 3knl h ALA 66 CO 0.04 -0.55 -0.42 0.00 0.00 0.00 0.00 179.25 178.32 3knl h ALA 67 N 1.61 -0.75 -0.63 0.00 0.00 -0.38 -3.14 119.26 115.97 3knl h ALA 67 Ca 0.53 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.41 3knl h ALA 67 Cb 1.32 0.94 0.00 0.00 0.00 0.00 0.00 17.79 20.06 3knl h ALA 67 CO -0.23 -0.91 0.00 1.63 0.00 0.00 0.00 179.25 179.74 3knl n LYS 68 N -4.73 0.00 0.00 0.00 5.02 -0.39 -4.21 118.16 113.86 3knl n LYS 68 Ca -0.04 0.47 0.00 0.00 -2.02 0.00 0.00 58.31 56.72 3knl n LYS 68 Cb 0.28 -0.76 0.00 0.00 -0.02 0.00 0.00 35.03 34.53 3knl n LYS 68 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3knl n GLY 69 N -0.92 -1.26 0.00 0.72 0.00 -1.18 -4.94 105.19 97.60 3knl n GLY 69 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3knl n GLY 69 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3knl n SER 70 N 0.00 1.05 -4.35 1.61 7.64 -1.26 -5.02 113.62 113.29 3knl n SER 70 Ca 0.00 0.00 -0.35 0.00 1.01 0.00 0.00 58.87 59.53 3knl n SER 70 Cb 0.00 0.10 0.09 0.00 -1.01 0.00 0.00 64.21 63.39 3knl n SER 70 CO 0.00 0.00 0.00 0.41 -3.01 0.00 0.00 175.04 172.44 3knl n THR 71 N -0.86 0.52 -0.13 0.44 -1.04 -1.25 -3.71 114.28 108.26 3knl n THR 71 Ca 0.00 -0.32 0.00 0.00 -2.04 0.00 0.00 64.05 61.69 3knl n THR 71 Cb 0.11 -0.52 0.00 0.00 -1.82 0.00 0.00 70.33 68.09 3knl n THR 71 CO 0.00 0.00 0.00 -0.11 -0.64 0.00 0.00 175.07 174.32 3knl n LEU 72 N -0.03 0.00 0.00 -4.42 0.00 -1.26 -4.37 117.00 106.92 3knl n LEU 72 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 56.01 56.07 3knl n LEU 72 Cb 0.53 0.00 0.00 0.00 0.00 0.00 0.00 43.42 43.95 3knl n LEU 72 CO 0.51 0.00 0.00 1.57 0.00 0.00 0.00 177.39 179.47 3knl n HIS 73 N 0.18 0.00 0.00 1.96 -0.00 -1.24 -3.89 115.22 112.23 3knl n HIS 73 Ca 0.00 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.18 3knl n HIS 73 Cb 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 29.87 3knl n HIS 73 CO 0.00 0.00 0.00 1.63 0.46 0.00 0.00 176.34 178.43 3knl n LYS 74 N 0.00 0.00 0.00 1.57 4.76 -1.26 -1.57 118.16 121.66 3knl n LYS 74 Ca 0.00 0.00 0.14 0.00 -2.87 0.00 0.00 58.31 55.58 3knl n LYS 74 Cb 0.00 0.00 0.66 0.00 -1.84 0.00 0.00 35.03 33.85 3knl n LYS 74 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 3knl n ASN 75 N -0.86 0.10 -0.11 4.39 3.02 -1.26 -3.53 115.26 117.02 3knl n ASN 75 Ca 0.00 -0.00 -0.05 0.00 -0.03 0.00 0.00 54.58 54.50 3knl n ASN 75 Cb 0.00 -0.29 0.02 0.00 -0.61 0.00 0.00 39.78 38.90 3knl n ASN 75 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3knl h ALA 76 N 3.29 0.32 -0.68 5.41 0.00 -1.72 0.54 119.26 126.43 3knl h ALA 76 Ca 0.00 0.12 0.18 0.00 0.00 0.00 0.00 54.91 55.20 3knl h ALA 76 Cb 0.38 0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.35 3knl h ALA 76 CO 0.00 -0.41 0.48 0.00 0.00 0.00 0.00 179.25 179.31 3knl h ALA 77 N 1.34 2.46 -0.07 0.00 0.00 -1.33 0.22 119.26 121.88 3knl h ALA 77 Ca 0.18 -0.01 -0.21 0.00 0.00 0.00 0.00 54.91 54.87 3knl h ALA 77 Cb 0.26 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.07 3knl h ALA 77 CO -0.33 -0.65 -0.80 0.00 0.00 0.00 0.00 179.25 177.46 3knl h ALA 78 N 1.67 0.46 0.14 0.00 0.00 -0.25 -2.02 119.26 119.26 3knl h ALA 78 Ca 0.33 -0.63 0.00 0.00 0.00 0.00 0.00 54.91 54.61 3knl h ALA 78 Cb 1.12 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.86 3knl h ALA 78 CO -0.04 0.75 -0.14 -0.09 0.00 0.00 0.00 179.25 179.73 3knl h ARG 79 N 0.33 -0.30 0.17 0.00 2.43 0.18 -0.22 114.38 116.98 3knl h ARG 79 Ca -0.05 0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.14 3knl h ARG 79 Cb 1.41 0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 31.00 3knl h ARG 79 CO 0.15 -0.20 -0.32 0.00 -1.51 0.00 0.00 179.97 178.09 3knl h ARG 80 N -0.31 -0.51 -0.61 0.20 2.47 -1.35 -2.27 114.38 112.01 3knl h ARG 80 Ca 0.00 0.04 0.06 0.00 -1.26 0.00 0.00 59.98 58.82 3knl h ARG 80 Cb 0.29 0.12 -0.09 0.00 -1.65 0.00 0.00 29.97 28.64 3knl h ARG 80 CO -0.04 -0.34 -0.49 0.87 0.56 0.00 0.00 179.97 180.53 3knl h LYS 81 N -0.53 -0.15 0.00 0.04 1.57 -1.20 -1.59 116.57 114.71 3knl h LYS 81 Ca -0.02 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.77 3knl h LYS 81 Cb 0.50 0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.85 3knl h LYS 81 CO -0.12 -0.10 0.00 -1.13 -0.57 0.00 0.00 179.45 177.53 3knl n SER 82 N -4.92 0.00 -0.04 0.86 3.41 -0.11 -1.23 113.62 111.59 3knl n SER 82 Ca -0.00 0.47 0.18 0.00 -0.26 0.00 0.00 58.87 59.26 3knl n SER 82 Cb 0.25 0.00 0.28 0.00 -0.26 0.00 0.00 64.21 64.48 3knl n SER 82 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 3knl n ARG 83 N -0.79 0.02 0.00 4.33 1.74 -0.86 -0.96 116.66 120.13 3knl n ARG 83 Ca 0.00 0.92 0.00 0.00 -0.77 0.00 0.00 57.85 58.00 3knl n ARG 83 Cb 0.00 -2.35 0.00 0.00 -1.02 0.00 0.00 32.46 29.09 3knl n ARG 83 CO 0.00 0.00 0.00 -0.11 -1.52 0.00 0.00 177.63 176.00 3knl n LEU 84 N -2.86 0.99 -0.65 0.55 -0.00 -0.36 -2.56 117.00 112.11 3knl n LEU 84 Ca 0.15 0.38 0.00 0.00 -0.00 0.00 0.00 56.01 56.54 3knl n LEU 84 Cb 1.27 -0.30 0.00 0.00 -0.00 0.00 0.00 43.42 44.38 3knl n LEU 84 CO 0.15 -0.30 0.20 1.15 -0.00 0.00 0.00 177.39 178.58 3knl n MET 85 N -1.41 0.60 -0.06 1.96 0.00 -0.64 0.11 117.12 117.68 3knl n MET 85 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 57.70 57.58 3knl n MET 85 Cb 0.00 -1.27 -0.05 0.00 0.00 0.00 0.00 33.22 31.90 3knl n MET 85 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 175.97 173.84 3knl n ARG 86 N 0.35 0.28 0.06 3.17 0.63 -0.14 -4.29 116.66 116.72 3knl n ARG 86 Ca 0.00 0.10 -0.23 0.00 -0.92 0.00 0.00 57.85 56.81 3knl n ARG 86 Cb 0.20 -1.05 -0.15 0.00 0.45 0.00 0.00 32.46 31.91 3knl n ARG 86 CO 0.00 0.00 0.00 -0.22 -2.51 0.00 0.00 177.63 174.90 3knl h LYS 87 N -0.31 0.36 -0.71 -0.14 3.64 -1.02 -2.89 116.57 115.51 3knl h LYS 87 Ca -0.31 -0.62 0.15 0.00 -1.27 0.00 0.00 60.65 58.61 3knl h LYS 87 Cb 1.33 0.23 -0.13 0.00 -0.41 0.00 0.00 32.23 33.25 3knl h LYS 87 CO -0.15 1.30 -0.10 0.28 -2.27 0.00 0.00 179.45 178.51 3knl h VAL 88 N 0.04 0.33 0.06 2.00 2.07 0.52 0.19 116.25 121.45 3knl h VAL 88 Ca -0.35 -0.01 -0.00 0.00 0.82 0.00 0.00 66.70 67.16 3knl h VAL 88 Cb 2.04 0.28 0.00 0.00 -1.52 0.00 0.00 31.29 32.09 3knl h VAL 88 CO 0.15 0.01 -0.03 -0.09 0.02 0.00 0.00 177.57 177.63 3knl h ARG 89 N 0.04 -0.08 -0.13 1.57 2.43 -1.75 -2.74 114.38 113.73 3knl h ARG 89 Ca 0.36 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.54 3knl h ARG 89 Cb 0.59 0.02 0.00 0.00 -0.42 0.00 0.00 29.97 30.16 3knl h ARG 89 CO -0.69 0.23 0.00 1.04 -1.51 0.00 0.00 179.97 179.04 3knl n GLN 90 N -4.98 0.30 0.00 0.20 6.02 0.47 0.07 117.38 119.46 3knl n GLN 90 Ca -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.91 3knl n GLN 90 Cb 0.18 -1.07 0.00 0.00 1.02 0.00 0.00 30.24 30.38 3knl n GLN 90 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 177.06 177.33 3knl n LEU 91 N -0.12 2.32 0.15 1.08 4.77 -0.12 -4.53 117.00 120.54 3knl n LEU 91 Ca 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 56.01 55.99 3knl n LEU 91 Cb 0.03 0.00 0.21 0.00 -2.33 0.00 0.00 43.42 41.33 3knl n LEU 91 CO 0.00 0.39 0.54 -0.07 -1.33 0.00 0.00 177.39 176.92 3knl h LEU 92 N 0.00 0.00 -0.65 2.23 3.38 -1.00 -2.24 115.31 117.02 3knl h LEU 92 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 3knl h LEU 92 Cb 0.84 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.59 3knl h LEU 92 CO 0.00 0.56 0.00 -1.84 0.09 0.00 0.00 178.44 177.25 3knl n GLU 93 N -3.72 0.20 -0.89 1.13 0.00 0.11 -2.66 120.64 114.80 3knl n GLU 93 Ca -0.01 0.41 -0.19 0.00 0.00 0.00 0.00 57.16 57.38 3knl n GLU 93 Cb 0.59 -1.87 -0.09 0.00 0.00 0.00 0.00 31.44 30.08 3knl n GLU 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 3knl n ALA 94 N -1.78 5.65 -1.13 -1.84 0.00 -0.84 -4.54 120.51 116.03 3knl n ALA 94 Ca 0.02 -2.01 -0.00 0.00 0.00 0.00 0.00 53.44 51.45 3knl n ALA 94 Cb 0.24 -2.68 -0.00 0.00 0.00 0.00 0.00 19.45 17.01 3knl n ALA 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3knl n ALA 95 N 3.15 -2.92 0.00 0.00 0.00 -1.21 -5.03 120.51 114.50 3knl n ALA 95 Ca 0.46 0.05 0.00 0.00 0.00 0.00 0.00 53.44 53.95 3knl n ALA 95 Cb 0.49 -0.14 0.00 0.00 0.00 0.00 0.00 19.45 19.80 3knl n ALA 95 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3knl n GLY 96 N 0.16 1.53 1.61 0.00 0.00 -1.09 -4.91 105.19 102.50 3knl n GLY 96 Ca -0.00 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.94 3knl n GLY 96 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3knl n ALA 97 N 0.00 -2.18 -0.23 4.61 0.00 -1.20 -4.23 120.51 117.28 3knl n ALA 97 Ca 0.00 0.41 -0.05 0.00 0.00 0.00 0.00 53.44 53.80 3knl n ALA 97 Cb 0.00 -1.32 -0.02 0.00 0.00 0.00 0.00 19.45 18.11 3knl n ALA 97 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 3knl n PRO 98 N 0.42 0.57 0.00 0.00 -0.04 -1.26 -4.50 135.00 130.18 3knl n PRO 98 Ca 0.00 -0.53 0.00 0.00 -0.04 0.00 0.00 63.50 62.93 3knl n PRO 98 Cb 0.00 -1.90 0.00 0.00 -0.04 0.00 0.00 33.50 31.56 3knl n PRO 98 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 3knl n LEU 99 N 3.88 0.00 -3.73 1.53 4.77 -1.26 -4.38 117.00 117.80 3knl n LEU 99 Ca 0.12 0.00 -0.10 0.00 -0.03 0.00 0.00 56.01 56.00 3knl n LEU 99 Cb 0.11 0.00 -0.06 0.00 -2.33 0.00 0.00 43.42 41.14 3knl n LEU 99 CO 0.41 0.00 0.05 -0.63 -1.33 0.00 0.00 177.39 175.89 3knl s ILE 100 N -0.25 0.10 0.02 -0.08 1.09 -1.26 -4.91 121.20 115.90 3knl s ILE 100 Ca 0.00 -0.79 -0.01 0.00 -1.10 0.00 0.00 60.65 58.75 3knl s ILE 100 Cb 0.00 -1.18 -0.04 0.00 -1.06 0.00 0.00 42.46 40.19 3knl s ILE 100 CO 0.00 -0.44 0.15 -0.83 -0.10 0.00 0.00 174.94 173.72 3knl s GLY 101 N -2.66 2.12 0.00 6.18 0.00 -1.26 -4.94 107.32 106.76 3knl s GLY 101 Ca 0.02 -0.84 0.00 0.00 0.00 0.00 0.00 44.72 43.90 3knl s GLY 101 CO -0.10 -0.75 0.00 0.61 0.00 0.00 0.00 173.10 172.86 3knl n GLY 102 N 0.80 -0.62 0.00 0.20 0.00 -1.26 -4.80 105.19 99.51 3knl n GLY 102 Ca -0.10 -0.55 0.00 0.00 0.00 0.00 0.00 46.02 45.38 3knl n GLY 102 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3knl n GLY 103 N 0.00 -1.35 3.32 -0.02 0.00 -1.26 -4.64 105.19 101.23 3knl n GLY 103 Ca 0.00 0.29 -0.38 0.00 0.00 0.00 0.00 46.02 45.93 3knl n GLY 103 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 3knl n LEU 104 N -0.49 -2.01 -4.76 0.99 0.00 -1.26 -4.96 117.00 104.51 3knl n LEU 104 Ca 0.00 0.62 -0.36 0.00 0.00 0.00 0.00 56.01 56.27 3knl n LEU 104 Cb 0.00 -0.98 -0.08 0.00 0.00 0.00 0.00 43.42 42.36 3knl n LEU 104 CO 0.00 -4.19 -0.24 -0.94 0.00 0.00 0.00 177.39 172.03 3knl s SER 105 N -1.12 5.81 0.00 1.96 1.04 -1.26 -5.08 113.70 115.05 3knl s SER 105 Ca 0.60 0.27 0.02 0.00 0.48 0.00 0.00 55.95 57.32 3knl s SER 105 Cb -0.43 -1.82 0.14 0.00 0.10 0.00 0.00 66.02 64.01 3knl s SER 105 CO 0.63 0.35 0.62 0.00 0.98 0.00 0.00 173.24 175.83