#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1shp n ILE 2 N 0.00 -0.11 0.53 0.44 -6.64 -1.26 -0.07 119.36 112.25 1shp n ILE 2 Ca 0.00 1.01 0.11 0.00 -1.77 0.00 0.00 62.75 62.10 1shp n ILE 2 Cb 0.00 -1.67 0.44 0.00 -1.44 0.00 0.00 39.64 36.97 1shp n ILE 2 CO 0.00 0.00 0.00 0.00 -1.77 0.00 0.00 176.55 174.78 1shp h SER 4 N 0.00 -0.07 -2.07 0.00 0.87 -0.82 -3.40 113.55 108.06 1shp h SER 4 Ca 0.00 -0.57 -0.56 0.00 -1.23 0.00 0.00 61.79 59.43 1shp h SER 4 Cb 0.40 0.02 -0.01 0.00 -0.44 0.00 0.00 62.40 62.37 1shp h SER 4 CO 0.00 0.62 1.47 -1.61 -0.53 0.00 0.00 176.83 176.77 1shp s GLU 5 N -3.03 2.99 0.93 2.24 8.01 -0.54 -4.78 118.70 124.53 1shp s GLU 5 Ca -0.14 1.75 -0.15 0.00 0.01 0.00 0.00 54.97 56.44 1shp s GLU 5 Cb -0.01 -4.37 0.17 0.00 -4.31 0.00 0.00 34.13 25.61 1shp s GLU 5 CO 0.55 -2.27 1.26 -1.25 0.01 0.00 0.00 175.26 173.56 1shp s PRO 6 N 6.54 0.90 0.08 0.39 0.04 -1.26 -4.69 135.00 136.99 1shp s PRO 6 Ca 0.95 -0.21 -0.35 0.00 0.04 0.00 0.00 61.00 61.42 1shp s PRO 6 Cb -0.27 -1.86 -0.19 0.00 0.04 0.00 0.00 34.50 32.22 1shp s PRO 6 CO 0.33 -2.27 0.91 1.17 0.04 0.00 0.00 177.00 177.17 1shp n LYS 7 N -3.71 0.13 -3.66 4.56 4.81 -1.26 -4.98 118.16 114.05 1shp n LYS 7 Ca 0.13 0.05 -0.09 0.00 -0.87 0.00 0.00 58.31 57.53 1shp n LYS 7 Cb 0.60 -1.39 -0.08 0.00 0.02 0.00 0.00 35.03 34.17 1shp n LYS 7 CO 0.00 0.00 0.00 -1.59 1.17 0.00 0.00 177.40 176.98 1shp s LYS 8 N -0.35 0.59 0.08 1.64 -2.85 -1.26 -5.09 119.74 112.50 1shp s LYS 8 Ca 0.80 1.03 -0.26 0.00 -1.00 0.00 0.00 55.97 56.54 1shp s LYS 8 Cb -1.11 0.10 -0.17 0.00 -2.06 0.00 0.00 37.83 34.59 1shp s LYS 8 CO 0.56 -0.15 1.66 0.28 0.10 0.00 0.00 175.35 177.81 1shp h VAL 9 N 5.13 0.78 0.00 1.79 2.07 -1.92 -3.42 116.25 120.68 1shp h VAL 9 Ca -0.32 -0.07 0.00 0.00 0.82 0.00 0.00 66.70 67.13 1shp h VAL 9 Cb 1.21 0.83 0.00 0.00 -1.52 0.00 0.00 31.29 31.80 1shp h VAL 9 CO 0.21 0.02 0.00 0.61 0.02 0.00 0.00 177.57 178.42 1shp n GLY 10 N -1.13 0.23 1.24 2.17 0.00 -1.26 -0.34 105.19 106.10 1shp n GLY 10 Ca -0.09 -1.61 0.07 0.00 0.00 0.00 0.00 46.02 44.39 1shp n GLY 10 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1shp n ARG 11 N 0.00 2.97 -3.91 1.61 0.63 0.02 -4.82 116.66 113.15 1shp n ARG 11 Ca 0.00 -2.12 -0.08 0.00 -0.92 0.00 0.00 57.85 54.73 1shp n ARG 11 Cb 0.00 -1.71 -0.08 0.00 0.45 0.00 0.00 32.46 31.13 1shp n ARG 11 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1shp n LYS 13 N -0.02 0.00 -1.20 0.00 5.02 -1.26 -4.49 118.16 116.20 1shp n LYS 13 Ca -0.15 0.34 0.16 0.00 -2.02 0.00 0.00 58.31 56.65 1shp n LYS 13 Cb 0.62 -0.99 -0.04 0.00 -0.02 0.00 0.00 35.03 34.60 1shp n LYS 13 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1shp n GLY 14 N 1.27 -1.56 2.49 0.72 0.00 -1.26 -3.74 105.19 103.11 1shp n GLY 14 Ca 0.00 -0.95 -0.18 0.00 0.00 0.00 0.00 46.02 44.90 1shp n GLY 14 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1shp n TYR 15 N -3.62 -1.91 -3.83 1.61 9.36 -1.25 -4.79 117.16 112.73 1shp n TYR 15 Ca 0.01 -2.64 -0.35 0.00 3.32 0.00 0.00 57.90 58.24 1shp n TYR 15 Cb 0.55 0.63 -0.12 0.00 -0.63 0.00 0.00 39.34 39.77 1shp n TYR 15 CO 0.00 0.00 0.00 -0.06 0.22 0.00 0.00 176.86 177.02 1shp s PHE 16 N 0.07 3.62 -0.09 2.98 0.08 0.04 -4.99 117.98 119.69 1shp s PHE 16 Ca 0.33 -2.52 -0.29 0.00 0.12 0.00 0.00 56.93 54.56 1shp s PHE 16 Cb 0.09 -3.13 -0.05 0.00 -0.57 0.00 0.00 43.02 39.36 1shp s PHE 16 CO -0.15 -0.96 1.70 -1.25 -0.10 0.00 0.00 175.22 174.46 1shp s PRO 17 N 1.09 4.05 0.46 0.24 0.04 -1.26 -0.43 135.00 139.20 1shp s PRO 17 Ca 0.08 2.11 0.02 0.00 0.04 0.00 0.00 61.00 63.26 1shp s PRO 17 Cb -0.22 -4.03 -0.01 0.00 0.04 0.00 0.00 34.50 30.28 1shp s PRO 17 CO -0.05 -1.01 0.07 0.54 0.04 0.00 0.00 177.00 176.60 1shp n ARG 18 N 7.35 0.67 -4.78 4.56 5.12 0.32 -4.92 116.66 124.98 1shp n ARG 18 Ca 0.18 -3.60 -0.27 0.00 -1.93 0.00 0.00 57.85 52.23 1shp n ARG 18 Cb 0.43 1.43 -0.15 0.00 -1.16 0.00 0.00 32.46 33.02 1shp n ARG 18 CO 0.00 0.00 0.00 -0.06 -1.93 0.00 0.00 177.63 175.64 1shp s PHE 19 N -2.97 1.96 0.14 -1.55 0.40 0.19 -0.33 117.98 115.82 1shp s PHE 19 Ca 0.10 -0.38 0.08 0.00 -0.60 0.00 0.00 56.93 56.13 1shp s PHE 19 Cb 0.00 -1.18 -0.04 0.00 0.51 0.00 0.00 43.02 42.31 1shp s PHE 19 CO 0.07 0.08 -0.17 1.52 0.70 0.00 0.00 175.22 177.41 1shp s TYR 20 N -0.75 1.69 -0.56 0.36 1.13 0.30 -0.28 117.35 119.25 1shp s TYR 20 Ca 0.09 -0.48 -0.28 0.00 -1.41 0.00 0.00 57.07 54.99 1shp s TYR 20 Cb -0.09 -0.87 0.01 0.00 -1.10 0.00 0.00 41.96 39.91 1shp s TYR 20 CO 0.01 0.26 1.49 0.12 -2.51 0.00 0.00 175.55 174.92 1shp s PHE 21 N -1.92 2.17 -0.25 -3.49 5.36 -1.26 -0.66 117.98 117.93 1shp s PHE 21 Ca 0.12 0.49 -0.29 0.00 -0.96 0.00 0.00 56.93 56.29 1shp s PHE 21 Cb -0.06 -4.35 -0.00 0.00 -0.34 0.00 0.00 43.02 38.27 1shp s PHE 21 CO 0.05 -2.09 1.27 0.34 -1.46 0.00 0.00 175.22 173.33 1shp s ASP 22 N 4.97 6.80 0.27 6.13 -1.08 0.13 -4.74 116.67 129.15 1shp s ASP 22 Ca 0.55 1.37 0.22 0.00 -0.52 0.00 0.00 52.55 54.17 1shp s ASP 22 Cb -0.12 -2.54 0.09 0.00 -1.46 0.00 0.00 42.92 38.90 1shp s ASP 22 CO 0.24 -0.94 1.22 -1.28 0.52 0.00 0.00 175.17 174.93 1shp h SER 23 N 8.78 0.00 -0.24 -0.34 0.87 -1.81 0.22 113.55 121.03 1shp h SER 23 Ca -0.26 0.00 -0.03 0.00 -1.23 0.00 0.00 61.79 60.27 1shp h SER 23 Cb 1.10 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 63.05 1shp h SER 23 CO 1.01 0.08 0.03 -0.33 -0.53 0.00 0.00 176.83 177.08 1shp h GLU 24 N 0.00 0.40 0.00 2.24 3.07 -1.94 -2.82 114.58 115.53 1shp h GLU 24 Ca -0.01 -0.11 -0.28 0.00 -0.50 0.00 0.00 59.36 58.46 1shp h GLU 24 Cb 1.07 -0.04 -0.05 0.00 -0.84 0.00 0.00 28.75 28.89 1shp h GLU 24 CO 0.01 0.55 -1.59 1.79 -1.40 0.00 0.00 179.01 178.36 1shp h THR 25 N 0.19 0.96 -3.58 1.13 1.35 -2.00 -3.49 112.91 107.47 1shp h THR 25 Ca 0.07 -2.78 -0.11 0.00 -0.55 0.00 0.00 66.41 63.04 1shp h THR 25 Cb 0.35 2.47 0.07 0.00 -1.73 0.00 0.00 68.15 69.31 1shp h THR 25 CO 0.01 0.54 -0.29 0.61 -0.25 0.00 0.00 175.52 176.14 1shp n GLY 26 N 1.52 0.15 3.18 5.82 0.00 0.49 -5.07 105.19 111.28 1shp n GLY 26 Ca -0.14 -0.13 -0.09 0.00 0.00 0.00 0.00 46.02 45.65 1shp n GLY 26 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1shp s LYS 27 N -4.05 0.74 0.28 1.61 -0.14 0.30 -4.80 119.74 113.67 1shp s LYS 27 Ca 0.07 -0.81 -0.27 0.00 -1.36 0.00 0.00 55.97 53.60 1shp s LYS 27 Cb -0.01 0.30 -0.09 0.00 -1.68 0.00 0.00 37.83 36.35 1shp s LYS 27 CO 0.27 -0.22 0.92 0.00 -0.76 0.00 0.00 175.35 175.56 1shp s THR 29 N -1.42 0.00 0.63 0.00 2.01 0.17 -4.86 115.64 112.17 1shp s THR 29 Ca 0.45 -0.04 -0.15 0.00 0.31 0.00 0.00 61.69 62.27 1shp s THR 29 Cb -0.22 -0.73 -0.02 0.00 0.01 0.00 0.00 72.50 71.55 1shp s THR 29 CO 0.27 -0.02 1.09 -2.16 -0.69 0.00 0.00 174.62 173.11 1shp s PRO 30 N 0.06 3.04 0.16 4.92 0.04 -1.26 -0.54 135.00 141.41 1shp s PRO 30 Ca -0.02 1.31 -0.21 0.00 0.04 0.00 0.00 61.00 62.12 1shp s PRO 30 Cb -0.03 -1.99 0.06 0.00 0.04 0.00 0.00 34.50 32.57 1shp s PRO 30 CO 0.02 -1.05 0.55 -0.59 0.04 0.00 0.00 177.00 175.96 1shp s PHE 31 N -2.39 -0.40 -0.35 0.56 -0.71 0.55 -4.81 117.98 110.43 1shp s PHE 31 Ca 0.65 0.14 -0.21 0.00 -1.04 0.00 0.00 56.93 56.47 1shp s PHE 31 Cb -0.19 0.48 0.00 0.00 -1.21 0.00 0.00 43.02 42.10 1shp s PHE 31 CO 0.39 -0.84 0.68 0.42 -1.34 0.00 0.00 175.22 174.54 1shp s ILE 32 N -3.78 4.85 0.33 -4.49 1.09 -1.26 -0.53 121.20 117.40 1shp s ILE 32 Ca 0.03 0.72 -0.16 0.00 -1.10 0.00 0.00 60.65 60.14 1shp s ILE 32 Cb -0.01 -4.11 -0.09 0.00 -1.06 0.00 0.00 42.46 37.20 1shp s ILE 32 CO -0.11 -0.32 0.75 -0.47 -0.10 0.00 0.00 174.94 174.69 1shp s TYR 33 N 2.81 3.38 -0.78 3.97 5.04 0.43 -4.37 117.35 127.83 1shp s TYR 33 Ca 0.27 1.25 0.14 0.00 -2.44 0.00 0.00 57.07 56.29 1shp s TYR 33 Cb -0.14 -2.56 0.45 0.00 0.35 0.00 0.00 41.96 40.06 1shp s TYR 33 CO 0.15 0.09 1.37 0.41 -1.34 0.00 0.00 175.55 176.23 1shp n GLY 34 N -0.34 3.12 4.15 8.97 0.00 0.54 -0.78 105.19 120.85 1shp n GLY 34 Ca 0.04 -0.66 0.00 0.00 0.00 0.00 0.00 46.02 45.39 1shp n GLY 34 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1shp n GLY 35 N 0.36 1.74 3.63 -0.02 0.00 -1.26 -4.27 105.19 105.37 1shp n GLY 35 Ca 0.17 -0.13 -0.38 0.00 0.00 0.00 0.00 46.02 45.68 1shp n GLY 35 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1shp n GLY 37 N 4.50 1.98 5.80 0.00 0.00 -1.26 -0.80 105.19 115.41 1shp n GLY 37 Ca -0.11 -0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.86 1shp n GLY 37 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1shp n GLY 38 N 0.00 1.70 3.95 -0.02 0.00 -1.26 -4.82 105.19 104.75 1shp n GLY 38 Ca 0.00 0.31 -0.00 0.00 0.00 0.00 0.00 46.02 46.33 1shp n GLY 38 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1shp s ASN 39 N -3.32 0.01 0.30 1.61 2.20 -1.26 -4.73 114.94 109.76 1shp s ASN 39 Ca 0.00 -0.46 0.07 0.00 -0.94 0.00 0.00 52.86 51.53 1shp s ASN 39 Cb 0.00 0.33 0.46 0.00 -2.00 0.00 0.00 41.25 40.04 1shp s ASN 39 CO 0.00 -0.65 1.70 1.23 -2.94 0.00 0.00 177.10 176.44 1shp h GLY 40 N 2.00 0.24 -6.31 0.45 0.00 -1.94 -3.36 103.07 94.15 1shp h GLY 40 Ca -0.25 -0.23 -0.67 0.00 0.00 0.00 0.00 47.33 46.18 1shp h GLY 40 CO 0.34 0.21 2.68 -2.01 0.00 0.00 0.00 176.54 177.76 1shp n ASN 41 N -4.02 3.27 -2.80 0.19 5.15 -1.26 -4.61 115.26 111.17 1shp n ASN 41 Ca -0.02 -2.77 -0.06 0.00 -0.60 0.00 0.00 54.58 51.14 1shp n ASN 41 Cb 0.48 -1.42 0.01 0.00 -0.53 0.00 0.00 39.78 38.33 1shp n ASN 41 CO 0.00 0.00 0.00 -3.20 1.40 0.00 0.00 177.26 175.46 1shp n ASN 42 N 7.00 -3.19 -4.46 1.20 5.15 -1.25 -4.51 115.26 115.20 1shp n ASN 42 Ca 0.51 -2.94 -0.31 0.00 -0.60 0.00 0.00 54.58 51.24 1shp n ASN 42 Cb 0.40 1.61 -0.13 0.00 -0.53 0.00 0.00 39.78 41.13 1shp n ASN 42 CO 0.00 0.00 0.00 -0.36 1.40 0.00 0.00 177.26 178.30 1shp s PHE 43 N 0.78 2.59 0.25 1.20 0.08 0.62 -4.91 117.98 118.58 1shp s PHE 43 Ca 0.30 -0.24 -0.04 0.00 0.12 0.00 0.00 56.93 57.08 1shp s PHE 43 Cb 0.03 -1.49 0.28 0.00 -0.57 0.00 0.00 43.02 41.28 1shp s PHE 43 CO -0.09 0.25 1.79 1.49 -0.10 0.00 0.00 175.22 178.56 1shp h GLU 44 N 4.64 0.98 -4.89 0.44 4.81 -1.92 0.53 114.58 119.17 1shp h GLU 44 Ca -0.47 -0.21 -0.29 0.00 -0.13 0.00 0.00 59.36 58.26 1shp h GLU 44 Cb 1.15 -0.14 -0.15 0.00 0.63 0.00 0.00 28.75 30.24 1shp h GLU 44 CO 0.48 0.86 -0.69 0.95 -0.73 0.00 0.00 179.01 179.88 1shp s THR 45 N -5.30 0.90 0.17 0.32 -4.23 -1.26 -4.33 115.64 101.92 1shp s THR 45 Ca -0.11 -2.00 -0.16 0.00 -1.18 0.00 0.00 61.69 58.24 1shp s THR 45 Cb 0.15 -1.92 0.11 0.00 1.34 0.00 0.00 72.50 72.18 1shp s THR 45 CO 0.82 -0.67 1.67 0.25 -0.54 0.00 0.00 174.62 176.15 1shp h LEU 46 N 2.78 -0.34 -0.75 4.79 5.85 -1.95 -1.73 115.31 123.96 1shp h LEU 46 Ca -0.36 0.12 0.16 0.00 0.84 0.00 0.00 57.88 58.64 1shp h LEU 46 Cb 1.19 0.24 -0.13 0.00 0.37 0.00 0.00 40.66 42.33 1shp h LEU 46 CO 0.64 -0.12 -0.07 -0.74 -0.34 0.00 0.00 178.44 177.81 1shp h HIS 47 N 0.03 -0.18 0.31 1.25 2.76 -1.97 0.35 115.15 117.70 1shp h HIS 47 Ca 0.21 0.06 -0.02 0.00 -2.20 0.00 0.00 60.37 58.42 1shp h HIS 47 Cb 0.32 0.20 0.00 0.00 1.55 0.00 0.00 27.41 29.48 1shp h HIS 47 CO -0.35 -0.27 -0.15 0.37 -1.30 0.00 0.00 177.93 176.22 1shp h GLN 48 N 0.06 -0.41 -0.43 5.26 4.15 -1.90 0.20 115.11 122.05 1shp h GLN 48 Ca 0.39 0.03 0.08 0.00 0.77 0.00 0.00 58.65 59.91 1shp h GLN 48 Cb 0.66 0.09 -0.07 0.00 0.21 0.00 0.00 27.48 28.38 1shp h GLN 48 CO -0.70 -0.10 0.03 0.00 -1.93 0.00 0.00 178.83 176.13 1shp h ARG 50 N 0.15 -0.48 -0.72 0.00 9.65 -0.38 0.14 114.38 122.73 1shp h ARG 50 Ca 0.21 0.03 0.07 0.00 -1.10 0.00 0.00 59.98 59.19 1shp h ARG 50 Cb 0.29 0.11 -0.06 0.00 -1.39 0.00 0.00 29.97 28.92 1shp h ARG 50 CO -0.32 -0.32 0.41 0.00 2.80 0.00 0.00 179.97 182.53 1shp h ALA 51 N 0.19 0.99 -0.24 2.80 0.00 -0.22 -2.53 119.26 120.26 1shp h ALA 51 Ca 0.04 0.02 -0.07 0.00 0.00 0.00 0.00 54.91 54.91 1shp h ALA 51 Cb 0.55 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 1shp h ALA 51 CO -0.20 0.07 -0.11 0.82 0.00 0.00 0.00 179.25 179.83 1shp h ILE 52 N 0.73 1.30 0.00 0.00 1.08 -0.67 -3.47 117.51 116.49 1shp h ILE 52 Ca 0.33 -1.17 0.00 0.00 -0.39 0.00 0.00 64.86 63.63 1shp h ILE 52 Cb 0.24 1.57 0.00 0.00 -3.07 0.00 0.00 36.82 35.56 1shp h ILE 52 CO -0.20 0.36 0.00 0.00 -0.69 0.00 0.00 178.15 177.62 1shp s ARG 54 N 0.73 0.65 0.00 0.00 3.00 -1.17 -4.87 118.95 117.30 1shp s ARG 54 Ca 0.00 -0.07 0.00 0.00 -1.00 0.00 0.00 55.73 54.66 1shp s ARG 54 Cb 0.00 0.30 0.00 0.00 0.00 0.00 0.00 34.95 35.25 1shp s ARG 54 CO 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 175.30 175.05