#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1npa s GLN 2 N 0.00 3.11 -0.23 0.54 0.74 -1.26 -5.10 119.66 117.46 1npa s GLN 2 Ca 0.00 -0.80 -0.05 0.00 0.05 0.00 0.00 55.36 54.56 1npa s GLN 2 Cb 0.00 -2.57 -0.02 0.00 1.10 0.00 0.00 33.01 31.53 1npa s GLN 2 CO 0.00 -0.05 0.00 0.42 -0.55 0.00 0.00 175.29 175.11 1npa s ILE 3 N 0.95 3.78 0.62 -2.34 1.01 -1.26 -5.10 121.20 118.85 1npa s ILE 3 Ca -0.03 -0.36 -0.06 0.00 0.00 0.00 0.00 60.65 60.20 1npa s ILE 3 Cb -0.15 -2.74 0.02 0.00 0.01 0.00 0.00 42.46 39.60 1npa s ILE 3 CO -0.03 0.39 0.93 0.42 0.00 0.00 0.00 174.94 176.65 1npa s THR 4 N 1.50 3.41 -0.25 2.92 -4.23 -1.26 -5.02 115.64 112.71 1npa s THR 4 Ca 0.06 -0.01 0.12 0.00 -1.18 0.00 0.00 61.69 60.68 1npa s THR 4 Cb -0.15 -3.38 0.56 0.00 1.34 0.00 0.00 72.50 70.88 1npa s THR 4 CO -0.00 -0.40 1.52 0.18 -0.54 0.00 0.00 174.62 175.38 1npa n LEU 5 N -2.67 4.43 0.20 4.79 4.77 -1.26 -4.50 117.00 122.76 1npa n LEU 5 Ca 0.05 -3.34 0.05 0.00 -0.03 0.00 0.00 56.01 52.75 1npa n LEU 5 Cb 0.58 -0.62 0.43 0.00 -2.33 0.00 0.00 43.42 41.48 1npa n LEU 5 CO 0.53 0.91 0.77 -0.50 -1.33 0.00 0.00 177.39 177.77 1npa h TRP 6 N 1.61 0.00 -3.25 -1.77 4.06 -2.06 -3.43 115.95 111.12 1npa h TRP 6 Ca 0.15 0.00 -0.41 0.00 2.06 0.00 0.00 58.89 60.68 1npa h TRP 6 Cb 1.72 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 29.74 1npa h TRP 6 CO 0.85 0.32 -0.62 1.14 -3.56 0.00 0.00 178.44 176.57 1npa s GLN 7 N -4.04 1.53 0.28 0.49 -2.07 -1.26 -5.11 119.66 109.47 1npa s GLN 7 Ca -0.02 -1.83 -0.30 0.00 -1.82 0.00 0.00 55.36 51.39 1npa s GLN 7 Cb 0.13 -0.61 -0.12 0.00 -1.09 0.00 0.00 33.01 31.33 1npa s GLN 7 CO 0.68 -0.22 1.62 0.54 -1.32 0.00 0.00 175.29 176.60 1npa n ARG 8 N -0.57 2.73 -1.81 9.60 1.74 -1.26 -4.88 116.66 122.20 1npa n ARG 8 Ca -0.02 0.97 -0.41 0.00 -0.77 0.00 0.00 57.85 57.62 1npa n ARG 8 Cb 0.66 -2.77 -0.02 0.00 -1.02 0.00 0.00 32.46 29.32 1npa n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 1npa n PRO 9 N 2.42 2.50 -3.46 5.56 -0.04 -1.26 -4.93 135.00 135.78 1npa n PRO 9 Ca 0.10 -2.56 -0.38 0.00 -0.04 0.00 0.00 63.50 60.62 1npa n PRO 9 Cb 0.36 -3.29 -0.06 0.00 -0.04 0.00 0.00 33.50 30.47 1npa n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1npa s LEU 10 N 3.24 4.44 0.11 1.53 1.43 -1.26 -1.13 118.68 127.04 1npa s LEU 10 Ca 0.53 0.94 0.02 0.00 -1.03 0.00 0.00 54.13 54.60 1npa s LEU 10 Cb 0.11 -2.61 -0.04 0.00 0.03 0.00 0.00 46.19 43.67 1npa s LEU 10 CO 0.02 0.26 -0.07 0.68 0.23 0.00 0.00 176.35 177.47 1npa s VAL 11 N -0.76 0.82 -0.15 -1.59 -7.23 0.33 -4.96 120.40 106.86 1npa s VAL 11 Ca 0.24 -1.97 -0.09 0.00 -1.81 0.00 0.00 61.98 58.35 1npa s VAL 11 Cb -0.16 -1.75 -0.05 0.00 0.56 0.00 0.00 36.38 34.98 1npa s VAL 11 CO 0.13 -0.82 0.15 0.42 -0.31 0.00 0.00 175.10 174.67 1npa s THR 12 N -3.55 5.44 0.21 5.32 -4.23 -1.26 -0.11 115.64 117.47 1npa s THR 12 Ca 0.14 0.24 0.11 0.00 -1.18 0.00 0.00 61.69 60.99 1npa s THR 12 Cb 0.05 -3.45 -0.04 0.00 1.34 0.00 0.00 72.50 70.39 1npa s THR 12 CO -0.03 0.53 -0.17 0.27 -0.54 0.00 0.00 174.62 174.68 1npa s ILE 13 N -0.36 2.74 -0.16 2.99 -4.36 0.11 -2.72 121.20 119.44 1npa s ILE 13 Ca 0.12 -1.96 0.01 0.00 -0.26 0.00 0.00 60.65 58.56 1npa s ILE 13 Cb -0.12 -2.36 0.01 0.00 1.25 0.00 0.00 42.46 41.24 1npa s ILE 13 CO 0.02 -0.18 -0.18 -0.75 0.24 0.00 0.00 174.94 174.08 1npa s LYS 14 N -2.94 3.08 -0.08 0.37 2.20 0.17 -0.90 119.74 121.63 1npa s LYS 14 Ca 0.25 -0.80 -0.03 0.00 -0.36 0.00 0.00 55.97 55.02 1npa s LYS 14 Cb -0.08 -2.57 0.04 0.00 -1.51 0.00 0.00 37.83 33.72 1npa s LYS 14 CO 0.13 -0.09 0.17 -1.50 -0.36 0.00 0.00 175.35 173.70 1npa s ILE 15 N 1.04 -0.10 -1.23 5.43 2.07 -0.14 -1.57 121.20 126.71 1npa s ILE 15 Ca -0.01 0.21 -0.04 0.00 -1.41 0.00 0.00 60.65 59.40 1npa s ILE 15 Cb -0.14 -0.28 0.00 0.00 0.13 0.00 0.00 42.46 42.17 1npa s ILE 15 CO -0.06 0.09 0.51 0.61 -1.91 0.00 0.00 174.94 174.18 1npa n GLY 16 N 4.45 -0.27 3.11 1.50 0.00 -1.26 -1.99 105.19 110.72 1npa n GLY 16 Ca -0.22 -0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.75 1npa n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1npa n GLY 17 N -1.39 0.81 3.28 -0.02 0.00 -1.26 -5.00 105.19 101.61 1npa n GLY 17 Ca -0.09 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.72 1npa n GLY 17 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1npa s GLN 18 N -0.18 1.12 0.17 1.61 -2.07 -0.84 -5.13 119.66 114.34 1npa s GLN 18 Ca 0.00 -1.23 -0.16 0.00 -1.82 0.00 0.00 55.36 52.15 1npa s GLN 18 Cb 0.00 -1.22 -0.07 0.00 -1.09 0.00 0.00 33.01 30.63 1npa s GLN 18 CO 0.00 0.26 0.60 -0.51 -1.32 0.00 0.00 175.29 174.32 1npa s LEU 19 N -2.22 4.34 0.10 2.60 1.43 -1.26 -0.96 118.68 122.71 1npa s LEU 19 Ca 0.09 1.17 -0.08 0.00 -1.03 0.00 0.00 54.13 54.28 1npa s LEU 19 Cb -0.08 -3.36 -0.01 0.00 0.03 0.00 0.00 46.19 42.78 1npa s LEU 19 CO 0.05 0.08 0.19 -0.54 0.23 0.00 0.00 176.35 176.36 1npa s LYS 20 N -1.96 0.90 -0.10 1.70 1.02 -0.08 -4.97 119.74 116.24 1npa s LYS 20 Ca 0.39 -1.05 -0.03 0.00 0.02 0.00 0.00 55.97 55.31 1npa s LYS 20 Cb -0.15 0.34 -0.03 0.00 -0.52 0.00 0.00 37.83 37.46 1npa s LYS 20 CO 0.20 -0.29 0.02 -2.00 -0.92 0.00 0.00 175.35 172.35 1npa s GLU 21 N -3.90 3.12 0.07 1.68 2.12 -1.26 0.09 118.70 120.62 1npa s GLU 21 Ca 0.09 -0.38 0.00 0.00 0.36 0.00 0.00 54.97 55.04 1npa s GLU 21 Cb 0.05 -2.86 -0.04 0.00 0.26 0.00 0.00 34.13 31.54 1npa s GLU 21 CO -0.08 0.66 -0.05 0.00 -0.54 0.00 0.00 175.26 175.26 1npa s ALA 22 N -0.76 0.72 -0.17 6.30 0.00 0.85 -4.45 121.76 124.25 1npa s ALA 22 Ca 0.12 -1.26 -0.06 0.00 0.00 0.00 0.00 51.96 50.77 1npa s ALA 22 Cb -0.12 0.21 -0.03 0.00 0.00 0.00 0.00 23.12 23.18 1npa s ALA 22 CO 0.02 -0.30 0.01 -1.17 0.00 0.00 0.00 175.76 174.33 1npa s LEU 23 N -2.93 3.54 -0.37 0.00 2.96 -0.44 -0.51 118.68 120.93 1npa s LEU 23 Ca 0.09 -0.02 -0.29 0.00 -0.22 0.00 0.00 54.13 53.69 1npa s LEU 23 Cb 0.06 -1.87 0.01 0.00 0.50 0.00 0.00 46.19 44.89 1npa s LEU 23 CO -0.07 0.17 1.25 -0.76 -1.32 0.00 0.00 176.35 175.62 1npa s LEU 24 N 0.35 3.77 -0.41 -0.68 1.43 -0.28 -1.23 118.68 121.61 1npa s LEU 24 Ca -0.00 0.92 0.03 0.00 -1.03 0.00 0.00 54.13 54.05 1npa s LEU 24 Cb -0.13 -3.54 0.11 0.00 0.03 0.00 0.00 46.19 42.66 1npa s LEU 24 CO 0.01 -1.16 0.15 -0.62 0.23 0.00 0.00 176.35 174.96 1npa s ASP 25 N 2.75 4.72 0.26 2.29 2.15 -0.50 -4.81 116.67 123.53 1npa s ASP 25 Ca 0.53 -2.42 0.24 0.00 0.43 0.00 0.00 52.55 51.33 1npa s ASP 25 Cb -0.13 -1.67 0.98 0.00 -0.30 0.00 0.00 42.92 41.81 1npa s ASP 25 CO 0.26 -0.36 1.72 0.35 -0.17 0.00 0.00 175.17 176.97 1npa n THR 26 N 3.92 0.81 1.18 1.71 -2.24 -1.26 -2.22 114.28 116.18 1npa n THR 26 Ca 0.04 0.20 0.13 0.00 -2.27 0.00 0.00 64.05 62.15 1npa n THR 26 Cb 0.39 -1.14 0.45 0.00 -2.10 0.00 0.00 70.33 67.93 1npa n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1npa n GLY 27 N 0.06 -1.05 3.62 3.38 0.00 -1.26 -4.77 105.19 105.18 1npa n GLY 27 Ca 0.02 -0.30 -0.37 0.00 0.00 0.00 0.00 46.02 45.38 1npa n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1npa s ALA 28 N -2.73 3.53 0.17 4.61 0.00 -0.94 -4.97 121.76 121.44 1npa s ALA 28 Ca 0.20 -0.95 -0.10 0.00 0.00 0.00 0.00 51.96 51.12 1npa s ALA 28 Cb 0.19 -2.31 0.04 0.00 0.00 0.00 0.00 23.12 21.04 1npa s ALA 28 CO 0.56 -0.27 1.60 -0.44 0.00 0.00 0.00 175.76 177.21 1npa h ASP 29 N 7.71 1.05 -1.61 0.00 3.45 -1.86 -0.68 116.42 124.48 1npa h ASP 29 Ca -0.37 -0.34 -0.55 0.00 0.43 0.00 0.00 57.03 56.20 1npa h ASP 29 Cb 1.17 -0.28 -0.07 0.00 -0.56 0.00 0.00 39.33 39.59 1npa h ASP 29 CO 0.63 1.14 -0.48 -1.81 -1.57 0.00 0.00 179.24 177.15 1npa s ASP 30 N -6.63 4.56 -0.24 6.45 -0.00 -1.26 -2.38 116.67 117.17 1npa s ASP 30 Ca -0.12 -0.99 -0.09 0.00 -0.00 0.00 0.00 52.55 51.35 1npa s ASP 30 Cb 0.13 -0.52 -0.04 0.00 -0.00 0.00 0.00 42.92 42.49 1npa s ASP 30 CO 0.86 -0.54 0.13 -0.89 -0.00 0.00 0.00 175.17 174.73 1npa s THR 31 N -2.56 5.03 -0.07 -1.27 2.01 -1.26 -3.24 115.64 114.28 1npa s THR 31 Ca 0.42 0.07 0.03 0.00 0.31 0.00 0.00 61.69 62.52 1npa s THR 31 Cb 0.02 -3.34 0.01 0.00 0.01 0.00 0.00 72.50 69.19 1npa s THR 31 CO 0.24 0.35 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.67 1npa s VAL 32 N 1.17 1.35 0.26 3.82 1.01 -0.48 -1.00 120.40 126.52 1npa s VAL 32 Ca 0.06 -0.61 0.11 0.00 0.00 0.00 0.00 61.98 61.55 1npa s VAL 32 Cb -0.14 -1.21 -0.05 0.00 0.00 0.00 0.00 36.38 34.99 1npa s VAL 32 CO 0.05 0.40 -0.17 -0.76 0.00 0.00 0.00 175.10 174.62 1npa s LEU 33 N 0.55 2.68 0.83 3.92 1.43 0.15 -0.23 118.68 128.00 1npa s LEU 33 Ca -0.15 -0.92 -0.11 0.00 -1.03 0.00 0.00 54.13 51.93 1npa s LEU 33 Cb -0.16 -1.24 0.09 0.00 0.03 0.00 0.00 46.19 44.91 1npa s LEU 33 CO 0.05 0.05 1.10 -1.61 0.23 0.00 0.00 176.35 176.17 1npa s GLU 34 N -3.34 1.81 -0.06 1.70 2.02 -1.26 -2.07 118.70 117.49 1npa s GLU 34 Ca 0.28 1.13 -0.40 0.00 0.02 0.00 0.00 54.97 56.01 1npa s GLU 34 Cb -0.06 -1.85 -0.18 0.00 0.10 0.00 0.00 34.13 32.14 1npa s GLU 34 CO 0.15 -1.95 1.31 -1.91 0.02 0.00 0.00 175.26 172.88 1npa n GLU 35 N -3.72 0.56 -3.68 1.61 4.07 -1.24 -4.64 120.64 113.59 1npa n GLU 35 Ca 0.09 0.20 -0.04 0.00 -0.06 0.00 0.00 57.16 57.35 1npa n GLU 35 Cb 0.53 -1.78 -0.01 0.00 -0.06 0.00 0.00 31.44 30.12 1npa n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1npa s MET 36 N 0.96 1.02 -0.23 5.31 0.23 -1.26 -5.06 119.30 120.26 1npa s MET 36 Ca 0.91 -0.53 -0.16 0.00 -1.03 0.00 0.00 55.69 54.89 1npa s MET 36 Cb -1.16 0.37 -0.04 0.00 -1.53 0.00 0.00 34.83 32.48 1npa s MET 36 CO 0.57 -0.46 0.39 -1.12 -2.03 0.00 0.00 175.02 172.37 1npa s SER 37 N -2.82 6.36 0.12 -1.18 0.01 -1.26 -5.06 113.70 109.87 1npa s SER 37 Ca 0.11 0.42 0.10 0.00 1.31 0.00 0.00 55.95 57.89 1npa s SER 37 Cb -0.01 -2.22 -0.04 0.00 0.21 0.00 0.00 66.02 63.96 1npa s SER 37 CO -0.01 -0.13 -0.26 -0.76 0.41 0.00 0.00 173.24 172.50 1npa s LEU 38 N 1.65 2.31 0.45 2.44 1.43 -1.26 -5.05 118.68 120.66 1npa s LEU 38 Ca 0.17 -0.73 -0.21 0.00 -1.03 0.00 0.00 54.13 52.33 1npa s LEU 38 Cb -0.15 -1.15 -0.09 0.00 0.03 0.00 0.00 46.19 44.83 1npa s LEU 38 CO 0.09 0.16 1.02 -2.16 0.23 0.00 0.00 176.35 175.68 1npa s PRO 39 N -2.00 3.98 0.73 1.29 0.04 -1.26 -4.95 135.00 132.82 1npa s PRO 39 Ca 0.12 1.33 0.00 0.00 0.04 0.00 0.00 61.00 62.49 1npa s PRO 39 Cb -0.10 -2.20 0.00 0.00 0.04 0.00 0.00 34.50 32.24 1npa s PRO 39 CO 0.05 -0.28 0.00 0.41 0.04 0.00 0.00 177.00 177.23 1npa n GLY 40 N -0.22 -1.83 3.93 0.56 0.00 -1.26 -4.95 105.19 101.42 1npa n GLY 40 Ca 0.08 -1.69 -0.25 0.00 0.00 0.00 0.00 46.02 44.15 1npa n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1npa s ARG 41 N 0.00 2.86 0.06 1.61 0.52 -1.26 -5.10 118.95 117.64 1npa s ARG 41 Ca 0.00 -0.17 0.01 0.00 -0.52 0.00 0.00 55.73 55.05 1npa s ARG 41 Cb 0.00 -2.33 -0.03 0.00 0.52 0.00 0.00 34.95 33.11 1npa s ARG 41 CO 0.00 -0.67 -0.06 1.67 0.02 0.00 0.00 175.30 176.26 1npa s TRP 42 N -2.92 0.66 0.18 -0.53 1.48 -1.26 -4.68 118.94 111.87 1npa s TRP 42 Ca 0.54 -0.72 0.08 0.00 -1.06 0.00 0.00 56.10 54.94 1npa s TRP 42 Cb -0.10 -0.40 -0.04 0.00 -1.16 0.00 0.00 33.47 31.76 1npa s TRP 42 CO 0.43 -0.16 -0.17 -1.59 -4.06 0.00 0.00 176.95 171.40 1npa s LYS 43 N -2.62 1.29 0.55 3.25 -2.85 -1.00 -4.91 119.74 113.45 1npa s LYS 43 Ca -0.01 -1.47 -0.18 0.00 -1.00 0.00 0.00 55.97 53.31 1npa s LYS 43 Cb -0.03 -1.24 -0.06 0.00 -2.06 0.00 0.00 37.83 34.45 1npa s LYS 43 CO -0.03 0.23 1.05 -1.25 0.10 0.00 0.00 175.35 175.46 1npa s PRO 44 N -3.11 3.52 -0.21 1.78 0.04 -1.26 -0.93 135.00 134.83 1npa s PRO 44 Ca 0.18 1.28 -0.11 0.00 0.04 0.00 0.00 61.00 62.39 1npa s PRO 44 Cb -0.04 -2.06 0.07 0.00 0.04 0.00 0.00 34.50 32.51 1npa s PRO 44 CO 0.07 -0.65 0.51 0.21 0.04 0.00 0.00 177.00 177.17 1npa s LYS 45 N -3.71 0.50 -0.19 4.56 2.47 -0.95 -4.84 119.74 117.58 1npa s LYS 45 Ca 0.65 0.96 -0.09 0.00 -1.56 0.00 0.00 55.97 55.93 1npa s LYS 45 Cb -0.16 0.06 -0.04 0.00 -1.46 0.00 0.00 37.83 36.22 1npa s LYS 45 CO 0.30 -0.16 0.09 -1.64 0.16 0.00 0.00 175.35 174.10 1npa s MET 46 N 1.56 4.06 0.00 4.03 -1.94 -1.26 -0.56 119.30 125.19 1npa s MET 46 Ca -0.09 -0.30 0.06 0.00 -1.71 0.00 0.00 55.69 53.65 1npa s MET 46 Cb -0.07 -3.32 -0.02 0.00 2.01 0.00 0.00 34.83 33.43 1npa s MET 46 CO -0.15 0.26 -0.17 0.96 -0.01 0.00 0.00 175.02 175.90 1npa s ILE 47 N 0.44 1.38 -0.11 2.53 -4.36 -0.69 -4.97 121.20 115.43 1npa s ILE 47 Ca 0.05 -0.85 -0.05 0.00 -0.26 0.00 0.00 60.65 59.54 1npa s ILE 47 Cb -0.12 -1.17 -0.04 0.00 1.25 0.00 0.00 42.46 42.38 1npa s ILE 47 CO -0.00 0.30 0.08 -0.83 0.24 0.00 0.00 174.94 174.73 1npa s GLY 48 N -0.64 2.02 0.00 6.27 0.00 -1.26 -1.31 107.32 112.39 1npa s GLY 48 Ca 0.06 -0.71 0.00 0.00 0.00 0.00 0.00 44.72 44.07 1npa s GLY 48 CO 0.00 -0.42 0.00 0.61 0.00 0.00 0.00 173.10 173.29 1npa n GLY 49 N 2.17 5.79 0.27 0.20 0.00 0.49 -4.96 105.19 109.15 1npa n GLY 49 Ca -0.19 -1.66 -0.12 0.00 0.00 0.00 0.00 46.02 44.04 1npa n GLY 49 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1npa h ILE 50 N 0.00 1.27 -0.70 -0.61 1.08 -2.02 -3.20 117.51 113.33 1npa h ILE 50 Ca 0.00 -1.45 0.00 0.00 -0.39 0.00 0.00 64.86 63.02 1npa h ILE 50 Cb 0.00 1.25 0.00 0.00 -3.07 0.00 0.00 36.82 35.00 1npa h ILE 50 CO 0.00 0.49 0.00 0.61 -0.69 0.00 0.00 178.15 178.56 1npa n GLY 51 N 0.00 2.37 0.00 5.37 0.00 -1.26 -5.06 105.19 106.61 1npa n GLY 51 Ca -0.01 -0.78 0.00 0.00 0.00 0.00 0.00 46.02 45.23 1npa n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1npa n GLY 52 N 1.54 0.51 3.91 -0.02 0.00 -1.21 -5.08 105.19 104.84 1npa n GLY 52 Ca 0.24 -2.27 -0.30 0.00 0.00 0.00 0.00 46.02 43.69 1npa n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1npa s PHE 53 N -0.17 3.48 0.07 1.61 0.08 -1.26 -0.38 117.98 121.41 1npa s PHE 53 Ca 0.00 0.49 0.01 0.00 0.12 0.00 0.00 56.93 57.55 1npa s PHE 53 Cb 0.00 -1.97 -0.04 0.00 -0.57 0.00 0.00 43.02 40.45 1npa s PHE 53 CO 0.00 0.38 -0.05 0.96 -0.10 0.00 0.00 175.22 176.41 1npa s ILE 54 N -1.78 0.49 -0.18 0.64 -4.36 -0.43 -4.98 121.20 110.60 1npa s ILE 54 Ca 0.41 -1.79 -0.06 0.00 -0.26 0.00 0.00 60.65 58.94 1npa s ILE 54 Cb -0.12 -1.50 -0.03 0.00 1.25 0.00 0.00 42.46 42.06 1npa s ILE 54 CO 0.27 -0.88 0.02 -0.75 0.24 0.00 0.00 174.94 173.84 1npa s LYS 55 N -3.63 3.79 0.36 0.37 2.36 -1.26 -1.70 119.74 120.03 1npa s LYS 55 Ca 0.08 -0.45 0.04 0.00 -2.55 0.00 0.00 55.97 53.09 1npa s LYS 55 Cb 0.05 -3.09 -0.05 0.00 -1.05 0.00 0.00 37.83 33.69 1npa s LYS 55 CO -0.06 0.19 0.07 0.14 1.55 0.00 0.00 175.35 177.24 1npa s VAL 56 N 0.54 1.13 -0.14 4.02 -7.23 0.28 -4.76 120.40 114.24 1npa s VAL 56 Ca 0.00 -2.00 -0.04 0.00 -1.81 0.00 0.00 61.98 58.13 1npa s VAL 56 Cb -0.14 -2.67 -0.03 0.00 0.56 0.00 0.00 36.38 34.10 1npa s VAL 56 CO 0.02 0.00 0.02 -0.13 -0.31 0.00 0.00 175.10 174.69 1npa s ARG 57 N -3.84 3.51 -0.21 4.82 0.52 -0.22 -2.23 118.95 121.30 1npa s ARG 57 Ca 0.31 -0.41 -0.09 0.00 -0.52 0.00 0.00 55.73 55.03 1npa s ARG 57 Cb 0.07 -2.98 -0.04 0.00 0.52 0.00 0.00 34.95 32.52 1npa s ARG 57 CO 0.15 0.44 0.11 -1.14 0.02 0.00 0.00 175.30 174.88 1npa s GLN 58 N -0.15 4.01 -0.11 3.54 0.74 -0.11 -1.07 119.66 126.51 1npa s GLN 58 Ca 0.05 -0.31 0.03 0.00 0.05 0.00 0.00 55.36 55.18 1npa s GLN 58 Cb -0.12 -3.38 0.00 0.00 1.10 0.00 0.00 33.01 30.61 1npa s GLN 58 CO 0.02 0.16 -0.22 0.71 -0.55 0.00 0.00 175.29 175.40 1npa s TYR 59 N 0.74 2.61 0.25 1.67 1.51 -0.08 -2.38 117.35 121.66 1npa s TYR 59 Ca 0.06 -1.06 0.06 0.00 -1.01 0.00 0.00 57.07 55.11 1npa s TYR 59 Cb -0.13 -1.75 -0.03 0.00 -0.11 0.00 0.00 41.96 39.94 1npa s TYR 59 CO 0.02 -0.44 0.32 -0.51 -1.11 0.00 0.00 175.55 173.83 1npa s ASP 60 N 0.45 6.12 -1.36 2.29 -0.00 -1.26 -1.02 116.67 121.89 1npa s ASP 60 Ca -0.15 -0.01 -0.02 0.00 -0.00 0.00 0.00 52.55 52.37 1npa s ASP 60 Cb -0.17 -1.74 0.01 0.00 -0.00 0.00 0.00 42.92 41.02 1npa s ASP 60 CO 0.06 -0.07 0.66 1.67 -0.00 0.00 0.00 175.17 177.49 1npa n GLN 61 N -1.36 -4.56 -3.59 8.23 7.27 -1.17 -4.91 117.38 117.29 1npa n GLN 61 Ca -0.09 0.56 -0.36 0.00 0.07 0.00 0.00 57.00 57.19 1npa n GLN 61 Cb 0.57 -5.05 -0.07 0.00 2.41 0.00 0.00 30.24 28.10 1npa n GLN 61 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 1npa s ILE 62 N -3.70 5.34 -0.07 1.69 -1.09 0.18 -4.74 121.20 118.80 1npa s ILE 62 Ca 0.07 0.43 -0.30 0.00 -2.23 0.00 0.00 60.65 58.62 1npa s ILE 62 Cb -0.04 -3.58 -0.02 0.00 -1.58 0.00 0.00 42.46 37.24 1npa s ILE 62 CO 0.83 0.40 1.06 -0.22 -1.23 0.00 0.00 174.94 175.78 1npa s LEU 63 N 0.51 4.27 -0.07 2.97 1.98 -1.26 -1.43 118.68 125.66 1npa s LEU 63 Ca 0.13 1.64 -0.03 0.00 -2.89 0.00 0.00 54.13 52.98 1npa s LEU 63 Cb -0.12 -3.56 0.04 0.00 0.66 0.00 0.00 46.19 43.21 1npa s LEU 63 CO 0.02 -0.46 0.14 -0.51 -1.89 0.00 0.00 176.35 173.66 1npa s ILE 64 N 1.89 -0.08 -0.26 6.68 2.07 -0.20 -4.61 121.20 126.70 1npa s ILE 64 Ca 0.51 0.21 -0.09 0.00 -1.41 0.00 0.00 60.65 59.86 1npa s ILE 64 Cb -0.21 -0.24 -0.04 0.00 0.13 0.00 0.00 42.46 42.10 1npa s ILE 64 CO 0.21 0.09 0.14 -0.70 -1.91 0.00 0.00 174.94 172.76 1npa s GLU 65 N 1.32 3.88 -0.28 3.50 2.12 -0.61 -0.54 118.70 128.09 1npa s GLU 65 Ca -0.08 -0.36 -0.03 0.00 0.36 0.00 0.00 54.97 54.86 1npa s GLU 65 Cb -0.12 -3.50 0.03 0.00 0.26 0.00 0.00 34.13 30.81 1npa s GLU 65 CO -0.06 -0.11 -0.01 0.42 -0.54 0.00 0.00 175.26 174.97 1npa s ILE 66 N 1.48 3.18 -1.52 -3.70 1.01 0.18 -0.66 121.20 121.17 1npa s ILE 66 Ca 0.06 -1.06 -0.12 0.00 0.00 0.00 0.00 60.65 59.54 1npa s ILE 66 Cb -0.15 -2.69 0.08 0.00 0.01 0.00 0.00 42.46 39.71 1npa s ILE 66 CO 0.07 0.07 0.89 0.00 0.00 0.00 0.00 174.94 175.97 1npa n GLY 68 N -1.65 2.69 3.70 0.00 0.00 -1.26 -5.00 105.19 103.67 1npa n GLY 68 Ca -0.02 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.62 1npa n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1npa s HIS 69 N -2.09 3.46 0.07 1.61 4.02 0.58 -5.06 115.29 117.89 1npa s HIS 69 Ca 0.00 0.86 -0.23 0.00 1.02 0.00 0.00 55.06 56.71 1npa s HIS 69 Cb 0.00 -2.60 -0.06 0.00 -1.02 0.00 0.00 32.58 28.90 1npa s HIS 69 CO 0.00 0.07 0.68 0.15 1.02 0.00 0.00 174.74 176.66 1npa s LYS 70 N 0.99 4.40 0.04 1.40 1.02 -1.26 0.50 119.74 126.83 1npa s LYS 70 Ca 0.26 0.94 0.01 0.00 0.02 0.00 0.00 55.97 57.19 1npa s LYS 70 Cb -0.15 -3.30 -0.02 0.00 -0.52 0.00 0.00 37.83 33.83 1npa s LYS 70 CO 0.10 0.46 -0.05 0.00 -0.92 0.00 0.00 175.35 174.94 1npa s ALA 71 N -0.63 0.42 -0.17 5.17 0.00 0.30 -4.90 121.76 121.95 1npa s ALA 71 Ca 0.34 -0.77 -0.03 0.00 0.00 0.00 0.00 51.96 51.50 1npa s ALA 71 Cb -0.20 0.11 0.06 0.00 0.00 0.00 0.00 23.12 23.08 1npa s ALA 71 CO 0.22 -0.11 0.04 0.42 0.00 0.00 0.00 175.76 176.32 1npa s ILE 72 N -1.73 0.42 0.00 0.00 1.01 -1.26 -1.03 121.20 118.61 1npa s ILE 72 Ca -0.10 -0.42 0.00 0.00 0.00 0.00 0.00 60.65 60.14 1npa s ILE 72 Cb -0.08 -0.90 0.00 0.00 0.01 0.00 0.00 42.46 41.49 1npa s ILE 72 CO -0.01 -0.16 0.00 0.61 0.00 0.00 0.00 174.94 175.38 1npa n GLY 73 N 5.09 2.08 3.73 6.18 0.00 -0.51 -4.80 105.19 116.97 1npa n GLY 73 Ca -0.08 -0.84 -0.41 0.00 0.00 0.00 0.00 46.02 44.69 1npa n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1npa s THR 74 N -2.77 4.47 -0.03 2.61 2.01 -1.26 -0.65 115.64 120.01 1npa s THR 74 Ca 0.00 2.03 0.04 0.00 0.31 0.00 0.00 61.69 64.07 1npa s THR 74 Cb 0.00 -4.30 -0.00 0.00 0.01 0.00 0.00 72.50 68.21 1npa s THR 74 CO 0.00 0.30 -0.13 -0.69 -0.69 0.00 0.00 174.62 173.41 1npa s VAL 75 N 0.05 1.10 -0.10 3.82 1.01 -0.19 -4.59 120.40 121.50 1npa s VAL 75 Ca 0.48 -0.55 -0.01 0.00 0.00 0.00 0.00 61.98 61.90 1npa s VAL 75 Cb -0.24 -0.95 -0.03 0.00 0.00 0.00 0.00 36.38 35.16 1npa s VAL 75 CO 0.30 0.32 -0.04 -0.76 0.00 0.00 0.00 175.10 174.93 1npa s LEU 76 N 0.03 3.31 -0.09 3.92 1.43 -0.17 -0.90 118.68 126.21 1npa s LEU 76 Ca -0.02 -0.00 0.04 0.00 -1.03 0.00 0.00 54.13 53.12 1npa s LEU 76 Cb -0.09 -1.75 -0.01 0.00 0.03 0.00 0.00 46.19 44.37 1npa s LEU 76 CO 0.01 0.31 -0.22 -0.69 0.23 0.00 0.00 176.35 176.00 1npa s VAL 77 N -0.51 2.32 -0.03 -1.59 1.01 -0.23 0.34 120.40 121.72 1npa s VAL 77 Ca 0.08 -0.94 -0.09 0.00 0.00 0.00 0.00 61.98 61.03 1npa s VAL 77 Cb -0.12 -1.89 0.03 0.00 0.00 0.00 0.00 36.38 34.40 1npa s VAL 77 CO 0.02 0.56 0.39 0.61 0.00 0.00 0.00 175.10 176.68 1npa n GLY 78 N 3.29 0.30 3.16 4.51 0.00 -0.88 -1.05 105.19 114.53 1npa n GLY 78 Ca -0.18 -0.86 -0.40 0.00 0.00 0.00 0.00 46.02 44.58 1npa n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1npa n PRO 79 N -0.28 2.22 -3.96 1.61 -0.04 -1.26 -3.73 135.00 129.56 1npa n PRO 79 Ca 0.02 -2.44 -0.31 0.00 -0.04 0.00 0.00 63.50 60.73 1npa n PRO 79 Cb 0.16 -3.28 -0.05 0.00 -0.04 0.00 0.00 33.50 30.30 1npa n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1npa s THR 80 N 5.45 5.18 0.32 0.52 -1.32 -1.26 -5.01 115.64 119.51 1npa s THR 80 Ca 0.56 -0.43 0.05 0.00 -1.21 0.00 0.00 61.69 60.66 1npa s THR 80 Cb 0.10 -3.49 0.10 0.00 -1.51 0.00 0.00 72.50 67.69 1npa s THR 80 CO 0.05 0.18 1.79 -0.65 -2.21 0.00 0.00 174.62 173.79 1npa h PRO 81 N 3.31 0.40 -3.68 7.08 0.11 -1.98 -3.45 132.00 133.79 1npa h PRO 81 Ca -0.46 -0.13 -0.08 0.00 0.11 0.00 0.00 66.00 65.44 1npa h PRO 81 Cb 1.17 -0.04 -0.13 0.00 0.11 0.00 0.00 31.00 32.12 1npa h PRO 81 CO 0.72 0.58 -0.23 0.14 -0.21 0.00 0.00 178.00 179.00 1npa s VAL 82 N -4.58 0.08 0.08 3.15 -7.23 -1.26 -5.08 120.40 105.56 1npa s VAL 82 Ca -0.06 -1.08 -0.31 0.00 -1.81 0.00 0.00 61.98 58.72 1npa s VAL 82 Cb 0.14 -1.53 -0.07 0.00 0.56 0.00 0.00 36.38 35.49 1npa s VAL 82 CO 0.77 -0.37 1.32 0.20 -0.31 0.00 0.00 175.10 176.70 1npa s ASN 83 N -2.89 6.92 -0.16 4.85 0.01 -1.26 -4.68 114.94 117.72 1npa s ASN 83 Ca 0.10 2.18 0.01 0.00 -0.71 0.00 0.00 52.86 54.44 1npa s ASN 83 Cb 0.03 -2.58 0.01 0.00 0.41 0.00 0.00 41.25 39.12 1npa s ASN 83 CO -0.06 -0.59 -0.18 -0.63 -1.51 0.00 0.00 177.10 174.12 1npa s ILE 84 N 1.27 2.30 -0.38 0.60 1.01 0.68 -1.33 121.20 125.35 1npa s ILE 84 Ca 0.62 -0.88 -0.15 0.00 0.00 0.00 0.00 60.65 60.24 1npa s ILE 84 Cb -0.33 -1.96 0.00 0.00 0.01 0.00 0.00 42.46 40.18 1npa s ILE 84 CO 0.29 0.53 0.35 -0.63 0.00 0.00 0.00 174.94 175.48 1npa s ILE 85 N 1.02 5.18 0.27 2.92 -1.09 -0.37 -1.39 121.20 127.74 1npa s ILE 85 Ca -0.02 -0.25 0.01 0.00 -2.23 0.00 0.00 60.65 58.17 1npa s ILE 85 Cb -0.15 -3.89 0.05 0.00 -1.58 0.00 0.00 42.46 36.89 1npa s ILE 85 CO -0.05 -0.22 0.37 0.61 -1.23 0.00 0.00 174.94 174.41 1npa n GLY 86 N 5.06 1.16 0.26 6.18 0.00 -1.20 -1.42 105.19 115.23 1npa n GLY 86 Ca -0.09 -2.05 0.08 0.00 0.00 0.00 0.00 46.02 43.95 1npa n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1npa h ARG 87 N 0.00 0.00 -0.46 1.61 3.08 -0.97 -1.24 114.38 116.41 1npa h ARG 87 Ca -0.12 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 59.92 1npa h ARG 87 Cb 0.49 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.51 1npa h ARG 87 CO 0.14 0.02 0.27 -2.95 -1.07 0.00 0.00 179.97 176.38 1npa h ASN 88 N 0.00 0.54 0.33 7.04 -1.07 -1.75 -2.32 115.58 118.35 1npa h ASN 88 Ca -0.00 -0.03 -0.19 0.00 0.07 0.00 0.00 56.30 56.15 1npa h ASN 88 Cb 0.04 -0.14 -0.04 0.00 -2.07 0.00 0.00 38.32 36.12 1npa h ASN 88 CO 0.00 0.43 -1.85 0.18 0.07 0.00 0.00 177.43 176.26 1npa n LEU 89 N -4.43 0.40 -0.17 6.14 4.77 -0.85 -3.99 117.00 118.86 1npa n LEU 89 Ca 0.04 0.18 -0.06 0.00 -0.03 0.00 0.00 56.01 56.13 1npa n LEU 89 Cb 0.08 0.19 0.10 0.00 -2.33 0.00 0.00 43.42 41.46 1npa n LEU 89 CO 0.36 0.22 0.88 -0.07 -1.33 0.00 0.00 177.39 177.45 1npa h LEU 90 N 0.00 0.92 -0.95 2.23 3.38 -1.05 -2.56 115.31 117.28 1npa h LEU 90 Ca -0.25 -0.23 -0.10 0.00 0.09 0.00 0.00 57.88 57.39 1npa h LEU 90 Cb 1.66 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 42.15 1npa h LEU 90 CO 0.03 0.95 -0.35 0.71 0.09 0.00 0.00 178.44 179.87 1npa h THR 91 N 0.89 1.29 -0.46 0.22 1.35 -1.60 -0.64 112.91 113.96 1npa h THR 91 Ca 0.17 -1.42 -0.06 0.00 -0.55 0.00 0.00 66.41 64.55 1npa h THR 91 Cb 0.47 1.56 -0.02 0.00 -1.73 0.00 0.00 68.15 68.43 1npa h THR 91 CO 0.02 0.43 0.03 1.56 -0.25 0.00 0.00 175.52 177.31 1npa h GLN 92 N 0.28 0.73 -0.52 4.72 4.20 -1.59 -2.15 115.11 120.78 1npa h GLN 92 Ca 0.03 -0.17 0.00 0.00 0.06 0.00 0.00 58.65 58.57 1npa h GLN 92 Cb 0.76 -0.10 0.00 0.00 0.30 0.00 0.00 27.48 28.44 1npa h GLN 92 CO 0.06 0.72 0.00 0.44 -0.67 0.00 0.00 178.83 179.38 1npa n ILE 93 N -4.24 0.69 -3.04 2.54 -5.35 -1.09 -4.96 119.36 103.90 1npa n ILE 93 Ca 0.03 -0.70 -0.13 0.00 -0.27 0.00 0.00 62.75 61.68 1npa n ILE 93 Cb 0.27 0.38 0.07 0.00 -1.74 0.00 0.00 39.64 38.61 1npa n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1npa n GLY 94 N 1.35 -0.20 3.75 3.28 0.00 -0.81 -5.02 105.19 107.54 1npa n GLY 94 Ca 0.18 -0.01 -0.37 0.00 0.00 0.00 0.00 46.02 45.82 1npa n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1npa s THR 96 N 0.15 0.93 -0.13 0.00 -4.23 -1.26 -4.70 115.64 106.40 1npa s THR 96 Ca 0.18 -1.93 -0.07 0.00 -1.18 0.00 0.00 61.69 58.69 1npa s THR 96 Cb -0.13 -1.68 -0.04 0.00 1.34 0.00 0.00 72.50 71.98 1npa s THR 96 CO 0.05 -0.76 0.12 -0.76 -0.54 0.00 0.00 174.62 172.73 1npa s LEU 97 N -2.97 4.24 -0.01 4.79 1.43 -1.26 -5.09 118.68 119.81 1npa s LEU 97 Ca 0.12 0.38 0.01 0.00 -1.03 0.00 0.00 54.13 53.61 1npa s LEU 97 Cb 0.03 -2.04 0.00 0.00 0.03 0.00 0.00 46.19 44.21 1npa s LEU 97 CO -0.02 0.36 -0.03 0.20 0.23 0.00 0.00 176.35 177.09 1npa s ASN 98 N -0.72 0.44 0.00 2.29 0.01 -1.26 -5.29 114.94 110.41 1npa s ASN 98 Ca 0.13 -0.06 0.00 0.00 -0.71 0.00 0.00 52.86 52.22 1npa s ASN 98 Cb -0.12 -0.07 0.00 0.00 0.41 0.00 0.00 41.25 41.47 1npa s ASN 98 CO 0.03 0.03 0.00 2.22 -1.51 0.00 0.00 177.10 177.87