#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sj3 n GLU 5 N 0.00 -1.60 -4.15 -0.52 0.00 -1.26 -5.01 120.64 108.10 1sj3 n GLU 5 Ca 0.00 -0.46 -0.28 0.00 0.00 0.00 0.00 57.16 56.42 1sj3 n GLU 5 Cb 0.00 -1.52 -0.07 0.00 0.00 0.00 0.00 31.44 29.85 1sj3 n GLU 5 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.13 178.12 1sj3 s THR 6 N -2.14 3.97 0.54 3.84 2.01 -1.26 -5.12 115.64 117.47 1sj3 s THR 6 Ca 0.46 -1.20 -0.10 0.00 0.31 0.00 0.00 61.69 61.16 1sj3 s THR 6 Cb -0.06 -2.96 -0.05 0.00 0.01 0.00 0.00 72.50 69.44 1sj3 s THR 6 CO 0.55 -0.02 0.92 -0.13 -0.69 0.00 0.00 174.62 175.25 1sj3 s ARG 7 N -2.74 3.65 0.31 4.92 1.81 -1.26 -4.85 118.95 120.79 1sj3 s ARG 7 Ca 0.27 0.58 -0.28 0.00 -1.72 0.00 0.00 55.73 54.59 1sj3 s ARG 7 Cb -0.10 -2.21 -0.14 0.00 -0.45 0.00 0.00 34.95 32.05 1sj3 s ARG 7 CO 0.19 -0.36 1.01 -2.30 -0.68 0.00 0.00 175.30 173.16 1sj3 n PRO 8 N -2.27 1.36 -3.87 3.54 -0.02 -1.26 -4.76 135.00 127.71 1sj3 n PRO 8 Ca 0.04 0.48 -0.09 0.00 -2.02 0.00 0.00 63.50 61.91 1sj3 n PRO 8 Cb 0.54 -1.87 -0.07 0.00 -0.02 0.00 0.00 33.50 32.09 1sj3 n PRO 8 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 1sj3 s ASN 9 N -0.58 0.08 0.48 2.55 3.84 -1.26 -5.03 114.94 115.03 1sj3 s ASN 9 Ca 0.59 -0.70 0.25 0.00 0.21 0.00 0.00 52.86 53.22 1sj3 s ASN 9 Cb -0.68 0.37 1.19 0.00 -0.55 0.00 0.00 41.25 41.58 1sj3 s ASN 9 CO 0.60 -0.78 1.95 0.45 -2.79 0.00 0.00 177.10 176.53 1sj3 h HIS 10 N 2.67 0.00 -3.68 0.43 3.86 -1.90 -3.44 115.15 113.09 1sj3 h HIS 10 Ca -0.33 0.00 -0.68 0.00 -1.16 0.00 0.00 60.37 58.20 1sj3 h HIS 10 Cb 1.21 0.00 -0.21 0.00 1.06 0.00 0.00 27.41 29.47 1sj3 h HIS 10 CO 0.41 0.18 -0.71 0.99 0.86 0.00 0.00 177.93 179.67 1sj3 s THR 11 N -3.95 3.56 -0.03 2.45 2.01 -1.26 -0.98 115.64 117.44 1sj3 s THR 11 Ca -0.01 -0.53 0.01 0.00 0.31 0.00 0.00 61.69 61.47 1sj3 s THR 11 Cb 0.12 -2.46 -0.03 0.00 0.01 0.00 0.00 72.50 70.14 1sj3 s THR 11 CO 0.61 0.58 -0.01 0.27 -0.69 0.00 0.00 174.62 175.38 1sj3 s ILE 12 N -0.61 4.10 -0.21 1.82 -4.36 -0.38 -1.49 121.20 120.07 1sj3 s ILE 12 Ca 0.09 -0.53 -0.06 0.00 -0.26 0.00 0.00 60.65 59.90 1sj3 s ILE 12 Cb -0.12 -2.79 -0.03 0.00 1.25 0.00 0.00 42.46 40.78 1sj3 s ILE 12 CO 0.02 0.45 0.02 -0.47 0.24 0.00 0.00 174.94 175.19 1sj3 s TYR 13 N -1.01 3.06 -0.04 1.37 6.14 0.23 -1.95 117.35 125.15 1sj3 s TYR 13 Ca 0.17 -0.45 0.05 0.00 0.64 0.00 0.00 57.07 57.48 1sj3 s TYR 13 Cb -0.11 -2.12 -0.02 0.00 0.42 0.00 0.00 41.96 40.12 1sj3 s TYR 13 CO 0.07 -0.27 -0.18 0.42 0.64 0.00 0.00 175.55 176.24 1sj3 s ILE 14 N 1.15 2.78 0.11 3.14 1.01 -0.08 -0.95 121.20 128.35 1sj3 s ILE 14 Ca 0.03 -0.84 0.02 0.00 0.00 0.00 0.00 60.65 59.86 1sj3 s ILE 14 Cb -0.14 -2.06 -0.01 0.00 0.01 0.00 0.00 42.46 40.26 1sj3 s ILE 14 CO 0.02 0.58 0.10 -0.46 0.00 0.00 0.00 174.94 175.18 1sj3 n ASN 15 N 2.32 -0.26 -1.60 3.58 6.94 0.16 -1.09 115.26 125.32 1sj3 n ASN 15 Ca -0.17 -1.68 -0.14 0.00 -0.02 0.00 0.00 54.58 52.57 1sj3 n ASN 15 Cb 0.52 0.57 -0.01 0.00 -2.36 0.00 0.00 39.78 38.50 1sj3 n ASN 15 CO 0.00 0.00 0.00 -3.20 -1.03 0.00 0.00 177.26 173.03 1sj3 n ASN 16 N -2.50 -4.34 -4.86 0.53 4.05 -1.01 -2.16 115.26 104.97 1sj3 n ASN 16 Ca 0.02 -0.00 -0.32 0.00 0.45 0.00 0.00 54.58 54.73 1sj3 n ASN 16 Cb 0.19 -3.49 -0.05 0.00 1.23 0.00 0.00 39.78 37.66 1sj3 n ASN 16 CO 0.00 0.00 0.00 -0.76 -3.05 0.00 0.00 177.26 173.45 1sj3 s LEU 17 N -4.04 4.02 0.00 1.20 1.43 -0.74 -4.64 118.68 115.91 1sj3 s LEU 17 Ca 0.00 1.13 -0.30 0.00 -1.03 0.00 0.00 54.13 53.93 1sj3 s LEU 17 Cb 0.00 -3.95 -0.08 0.00 0.03 0.00 0.00 46.19 42.19 1sj3 s LEU 17 CO 0.00 -0.23 1.86 0.21 0.23 0.00 0.00 176.35 178.42 1sj3 s ASN 18 N -2.57 6.52 0.12 2.29 3.84 -1.26 -4.49 114.94 119.38 1sj3 s ASN 18 Ca 0.51 2.51 0.26 0.00 0.21 0.00 0.00 52.86 56.35 1sj3 s ASN 18 Cb -0.10 -2.53 0.97 0.00 -0.55 0.00 0.00 41.25 39.03 1sj3 s ASN 18 CO 0.22 -1.02 1.79 -0.62 -2.79 0.00 0.00 177.10 174.69 1sj3 n GLU 19 N 7.41 0.14 0.00 0.43 1.02 -1.26 -3.26 120.64 125.11 1sj3 n GLU 19 Ca 0.19 0.17 0.13 0.00 -0.02 0.00 0.00 57.16 57.63 1sj3 n GLU 19 Cb 0.42 -1.67 0.65 0.00 -0.02 0.00 0.00 31.44 30.81 1sj3 n GLU 19 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 1sj3 n LYS 20 N -1.91 0.26 -2.99 3.49 5.02 -1.26 -4.82 118.16 115.94 1sj3 n LYS 20 Ca 0.05 0.03 -0.40 0.00 -2.02 0.00 0.00 58.31 55.98 1sj3 n LYS 20 Cb 0.35 -1.50 -0.04 0.00 -0.02 0.00 0.00 35.03 33.81 1sj3 n LYS 20 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1sj3 s ILE 21 N -2.71 5.01 0.70 -0.18 -1.09 -1.20 -5.04 121.20 116.68 1sj3 s ILE 21 Ca 0.21 1.53 -0.16 0.00 -2.23 0.00 0.00 60.65 60.00 1sj3 s ILE 21 Cb 0.18 -4.08 0.02 0.00 -1.58 0.00 0.00 42.46 37.00 1sj3 s ILE 21 CO 0.44 0.22 1.22 -0.54 -1.23 0.00 0.00 174.94 175.05 1sj3 s LYS 22 N 0.98 2.31 0.14 2.79 1.02 -1.26 -4.78 119.74 120.94 1sj3 s LYS 22 Ca 0.39 1.83 -0.19 0.00 0.02 0.00 0.00 55.97 58.02 1sj3 s LYS 22 Cb -0.18 -1.85 0.02 0.00 -0.52 0.00 0.00 37.83 35.30 1sj3 s LYS 22 CO 0.19 -1.72 1.69 -0.22 -0.92 0.00 0.00 175.35 174.36 1sj3 h LYS 23 N -0.01 0.00 -0.29 1.68 3.64 -1.96 -1.34 116.57 118.29 1sj3 h LYS 23 Ca -0.49 -0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 58.89 1sj3 h LYS 23 Cb 1.30 -0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 33.11 1sj3 h LYS 23 CO 0.51 0.00 0.17 0.22 -2.27 0.00 0.00 179.45 178.08 1sj3 h ASP 24 N 0.00 0.35 -0.35 4.20 3.58 -1.98 -1.99 116.42 120.23 1sj3 h ASP 24 Ca 0.13 -0.06 -0.03 0.00 0.42 0.00 0.00 57.03 57.49 1sj3 h ASP 24 Cb 0.20 -0.09 -0.01 0.00 1.72 0.00 0.00 39.33 41.15 1sj3 h ASP 24 CO -0.29 0.31 0.09 -0.08 -2.88 0.00 0.00 179.24 176.40 1sj3 h GLU 25 N 0.36 0.56 -0.38 0.28 4.81 -1.91 -2.56 114.58 115.73 1sj3 h GLU 25 Ca 0.10 -0.13 0.06 0.00 -0.13 0.00 0.00 59.36 59.27 1sj3 h GLU 25 Cb 0.03 -0.08 -0.06 0.00 0.63 0.00 0.00 28.75 29.28 1sj3 h GLU 25 CO -0.02 0.60 0.04 1.25 -0.73 0.00 0.00 179.01 180.15 1sj3 h LEU 26 N 0.41 -0.06 -0.80 1.64 5.85 -1.09 0.16 115.31 121.42 1sj3 h LEU 26 Ca 0.11 0.08 -0.01 0.00 0.84 0.00 0.00 57.88 58.90 1sj3 h LEU 26 Cb 0.29 0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.40 1sj3 h LEU 26 CO -0.00 0.00 0.48 0.11 -0.34 0.00 0.00 178.44 178.69 1sj3 h LYS 27 N 0.16 1.08 0.40 1.25 1.57 -1.27 -0.22 116.57 119.54 1sj3 h LYS 27 Ca 0.19 -0.10 -0.02 0.00 -1.87 0.00 0.00 60.65 58.85 1sj3 h LYS 27 Cb 0.24 -0.23 0.00 0.00 0.08 0.00 0.00 32.23 32.33 1sj3 h LYS 27 CO -0.27 0.77 -0.19 0.87 -0.57 0.00 0.00 179.45 180.05 1sj3 h LYS 28 N 1.09 -0.52 -0.85 3.15 1.79 -0.94 -1.40 116.57 118.89 1sj3 h LYS 28 Ca 0.29 0.04 0.04 0.00 -2.18 0.00 0.00 60.65 58.84 1sj3 h LYS 28 Cb -0.04 0.12 -0.05 0.00 -1.58 0.00 0.00 32.23 30.68 1sj3 h LYS 28 CO -0.05 -0.28 0.56 0.77 -1.08 0.00 0.00 179.45 179.37 1sj3 h SER 29 N -0.68 0.89 -0.54 0.86 0.02 -0.61 -1.45 113.55 112.05 1sj3 h SER 29 Ca -0.06 -0.00 -0.09 0.00 -0.84 0.00 0.00 61.79 60.80 1sj3 h SER 29 Cb 0.49 -0.20 -0.02 0.00 0.14 0.00 0.00 62.40 62.81 1sj3 h SER 29 CO 0.09 0.60 0.01 -0.07 -1.14 0.00 0.00 176.83 176.32 1sj3 h LEU 30 N 1.02 0.95 -1.05 5.07 3.38 -0.86 -2.47 115.31 121.35 1sj3 h LEU 30 Ca 0.35 -0.25 -0.07 0.00 0.09 0.00 0.00 57.88 57.99 1sj3 h LEU 30 Cb 0.09 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.57 1sj3 h LEU 30 CO -0.11 1.00 -0.09 -0.74 0.09 0.00 0.00 178.44 178.59 1sj3 h HIS 31 N 0.90 0.61 -0.48 1.13 2.76 -0.50 -1.59 115.15 117.98 1sj3 h HIS 31 Ca 0.17 -0.09 0.04 0.00 -2.20 0.00 0.00 60.37 58.29 1sj3 h HIS 31 Cb 0.51 -0.16 -0.03 0.00 1.55 0.00 0.00 27.41 29.28 1sj3 h HIS 31 CO 0.03 0.65 0.32 0.00 -1.30 0.00 0.00 177.93 177.63 1sj3 h ALA 32 N 1.38 1.82 0.00 5.26 0.00 -0.82 -1.57 119.26 125.33 1sj3 h ALA 32 Ca 0.10 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.99 1sj3 h ALA 32 Cb 0.48 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.13 1sj3 h ALA 32 CO 0.03 0.12 -1.67 0.44 0.00 0.00 0.00 179.25 178.16 1sj3 n ILE 33 N -4.48 0.00 0.48 0.00 -5.35 -1.06 -4.59 119.36 104.37 1sj3 n ILE 33 Ca 0.06 -0.36 0.10 0.00 -0.27 0.00 0.00 62.75 62.27 1sj3 n ILE 33 Cb 0.17 0.22 -0.13 0.00 -1.74 0.00 0.00 39.64 38.16 1sj3 n ILE 33 CO 0.00 0.00 0.00 0.49 -1.76 0.00 0.00 176.55 175.28 1sj3 n PHE 34 N -2.02 0.00 0.30 4.28 3.72 -0.62 -4.45 117.46 118.67 1sj3 n PHE 34 Ca -0.02 0.00 0.17 0.00 -0.05 0.00 0.00 57.45 57.54 1sj3 n PHE 34 Cb 0.43 -0.22 0.95 0.00 -0.94 0.00 0.00 39.48 39.70 1sj3 n PHE 34 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 176.76 177.37 1sj3 h SER 35 N 0.00 0.00 0.92 4.37 4.64 -1.51 -2.13 113.55 119.84 1sj3 h SER 35 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1sj3 h SER 35 Cb 0.69 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.78 1sj3 h SER 35 CO 0.00 0.02 0.00 0.08 -0.87 0.00 0.00 176.83 176.06 1sj3 h ARG 36 N 0.00 0.00 -0.00 4.77 0.11 -1.84 -2.78 114.38 114.64 1sj3 h ARG 36 Ca -0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1sj3 h ARG 36 Cb 0.09 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.17 1sj3 h ARG 36 CO 0.00 0.00 -0.10 1.19 0.10 0.00 0.00 179.97 181.16 1sj3 n PHE 37 N -2.86 0.00 0.00 4.08 3.72 -0.80 -5.00 117.46 116.60 1sj3 n PHE 37 Ca 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.41 1sj3 n PHE 37 Cb 0.28 -0.28 0.00 0.00 -0.94 0.00 0.00 39.48 38.54 1sj3 n PHE 37 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1sj3 n GLY 38 N 1.35 2.15 3.74 1.37 0.00 -1.05 -4.37 105.19 108.39 1sj3 n GLY 38 Ca 0.12 -1.70 -0.42 0.00 0.00 0.00 0.00 46.02 44.03 1sj3 n GLY 38 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1sj3 s GLN 39 N -1.70 4.15 -0.19 1.61 0.74 -1.26 -4.63 119.66 118.39 1sj3 s GLN 39 Ca 0.00 2.52 -0.05 0.00 0.05 0.00 0.00 55.36 57.88 1sj3 s GLN 39 Cb 0.00 -3.06 -0.03 0.00 1.10 0.00 0.00 33.01 31.03 1sj3 s GLN 39 CO 0.00 -0.61 0.00 0.42 -0.55 0.00 0.00 175.29 174.55 1sj3 s ILE 40 N 0.26 4.04 0.06 -2.34 1.01 -1.26 -2.28 121.20 120.69 1sj3 s ILE 40 Ca 0.65 -0.29 0.01 0.00 0.00 0.00 0.00 60.65 61.01 1sj3 s ILE 40 Cb -0.47 -2.82 -0.26 0.00 0.01 0.00 0.00 42.46 38.93 1sj3 s ILE 40 CO 0.43 0.44 1.07 -0.07 0.00 0.00 0.00 174.94 176.81 1sj3 h LEU 41 N 7.25 0.26 -7.18 2.97 3.38 -0.90 -3.48 115.31 117.61 1sj3 h LEU 41 Ca -0.35 -0.31 0.25 0.00 0.09 0.00 0.00 57.88 57.56 1sj3 h LEU 41 Cb 1.18 -0.08 -0.14 0.00 0.09 0.00 0.00 40.66 41.70 1sj3 h LEU 41 CO 0.62 1.25 0.72 -0.62 0.09 0.00 0.00 178.44 180.50 1sj3 s ASP 42 N -6.89 -0.15 -0.06 -0.43 2.15 -1.21 -5.03 116.67 105.04 1sj3 s ASP 42 Ca -0.04 -0.11 -0.01 0.00 0.43 0.00 0.00 52.55 52.82 1sj3 s ASP 42 Cb 0.08 0.24 0.03 0.00 -0.30 0.00 0.00 42.92 42.97 1sj3 s ASP 42 CO 0.85 -0.42 0.02 -0.63 -0.17 0.00 0.00 175.17 174.83 1sj3 s ILE 43 N -2.66 0.22 -0.17 4.11 1.01 -1.26 -1.21 121.20 121.23 1sj3 s ILE 43 Ca 0.11 0.22 -0.05 0.00 0.00 0.00 0.00 60.65 60.93 1sj3 s ILE 43 Cb 0.01 -0.40 -0.03 0.00 0.01 0.00 0.00 42.46 42.05 1sj3 s ILE 43 CO -0.04 0.23 -0.00 -0.76 0.00 0.00 0.00 174.94 174.37 1sj3 s LEU 44 N 2.01 3.41 -0.01 2.97 1.02 0.11 -4.96 118.68 123.23 1sj3 s LEU 44 Ca 0.05 -0.08 0.01 0.00 0.02 0.00 0.00 54.13 54.12 1sj3 s LEU 44 Cb -0.12 -1.84 0.01 0.00 0.02 0.00 0.00 46.19 44.25 1sj3 s LEU 44 CO -0.04 0.15 -0.02 -0.69 0.02 0.00 0.00 176.35 175.77 1sj3 s VAL 45 N 0.48 0.19 -0.01 -1.59 1.01 -1.26 -1.57 120.40 117.65 1sj3 s VAL 45 Ca -0.01 -0.06 0.01 0.00 0.00 0.00 0.00 61.98 61.93 1sj3 s VAL 45 Cb -0.14 -0.20 0.00 0.00 0.00 0.00 0.00 36.38 36.04 1sj3 s VAL 45 CO 0.02 0.08 -0.04 -0.55 0.00 0.00 0.00 175.10 174.61 1sj3 s SER 46 N 0.24 0.57 -0.02 3.32 0.15 -1.26 -5.03 113.70 111.66 1sj3 s SER 46 Ca -0.02 -0.08 0.19 0.00 0.70 0.00 0.00 55.95 56.73 1sj3 s SER 46 Cb -0.05 -0.11 0.56 0.00 -1.71 0.00 0.00 66.02 64.71 1sj3 s SER 46 CO -0.01 0.03 1.47 0.54 1.20 0.00 0.00 173.24 176.47 1sj3 n ARG 47 N 3.20 2.58 -0.86 5.44 5.12 -1.26 -2.49 116.66 128.39 1sj3 n ARG 47 Ca -0.16 -2.28 -0.31 0.00 -1.93 0.00 0.00 57.85 53.18 1sj3 n ARG 47 Cb 0.57 -1.53 0.15 0.00 -1.16 0.00 0.00 32.46 30.48 1sj3 n ARG 47 CO 0.00 0.00 0.00 -1.54 -1.93 0.00 0.00 177.63 174.16 1sj3 s SER 48 N -0.97 3.23 0.31 0.55 1.04 -1.26 -4.46 113.70 112.13 1sj3 s SER 48 Ca 0.42 2.02 0.08 0.00 0.48 0.00 0.00 55.95 58.95 1sj3 s SER 48 Cb 0.23 -2.52 0.85 0.00 0.10 0.00 0.00 66.02 64.68 1sj3 s SER 48 CO 0.27 -2.88 1.71 0.25 0.98 0.00 0.00 173.24 173.58 1sj3 h LEU 49 N -1.71 0.56 0.07 2.42 5.85 -1.97 0.68 115.31 121.20 1sj3 h LEU 49 Ca -0.45 0.15 -0.27 0.00 0.84 0.00 0.00 57.88 58.15 1sj3 h LEU 49 Cb 1.26 0.07 -0.02 0.00 0.37 0.00 0.00 40.66 42.35 1sj3 h LEU 49 CO 0.45 0.06 -1.32 0.50 -0.34 0.00 0.00 178.44 177.79 1sj3 h LYS 50 N 0.51 0.15 -0.02 1.25 3.64 -1.96 -3.38 116.57 116.75 1sj3 h LYS 50 Ca 0.62 -0.25 0.00 0.00 -1.27 0.00 0.00 60.65 59.75 1sj3 h LYS 50 Cb 1.20 0.09 0.00 0.00 -0.41 0.00 0.00 32.23 33.11 1sj3 h LYS 50 CO -0.50 1.03 -0.09 -1.33 -2.27 0.00 0.00 179.45 176.29 1sj3 n MET 51 N -3.39 1.69 -1.11 1.90 2.81 -0.74 -5.00 117.12 113.28 1sj3 n MET 51 Ca -0.10 -1.50 -0.31 0.00 -1.81 0.00 0.00 57.70 53.98 1sj3 n MET 51 Cb 1.01 -1.37 0.12 0.00 -0.71 0.00 0.00 33.22 32.26 1sj3 n MET 51 CO 0.00 0.00 0.00 -0.98 1.51 0.00 0.00 175.97 176.50 1sj3 s ARG 52 N -1.76 1.83 0.00 0.03 1.70 0.16 -3.08 118.95 117.83 1sj3 s ARG 52 Ca 0.21 1.38 0.00 0.00 -0.47 0.00 0.00 55.73 56.86 1sj3 s ARG 52 Cb 0.16 -1.83 0.00 0.00 -0.57 0.00 0.00 34.95 32.71 1sj3 s ARG 52 CO 0.30 -1.99 0.00 0.41 -1.08 0.00 0.00 175.30 172.93 1sj3 n GLY 53 N -0.48 0.48 3.28 3.88 0.00 -1.26 -4.98 105.19 106.12 1sj3 n GLY 53 Ca 0.11 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.97 1sj3 n GLY 53 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1sj3 s GLN 54 N -0.56 1.18 0.04 1.61 -0.21 -1.18 -1.80 119.66 118.75 1sj3 s GLN 54 Ca 0.00 -1.55 -0.22 0.00 0.02 0.00 0.00 55.36 53.60 1sj3 s GLN 54 Cb 0.00 -0.60 0.05 0.00 1.00 0.00 0.00 33.01 33.47 1sj3 s GLN 54 CO 0.00 -0.01 0.51 0.00 -2.12 0.00 0.00 175.29 173.67 1sj3 s ALA 55 N -3.39 -1.31 -0.20 6.09 0.00 -0.25 -4.51 121.76 118.19 1sj3 s ALA 55 Ca 0.22 0.61 0.02 0.00 0.00 0.00 0.00 51.96 52.80 1sj3 s ALA 55 Cb 0.04 0.35 0.03 0.00 0.00 0.00 0.00 23.12 23.54 1sj3 s ALA 55 CO 0.04 -0.49 -0.17 -0.06 0.00 0.00 0.00 175.76 175.09 1sj3 s PHE 56 N -2.35 2.88 -0.22 0.00 0.40 -0.61 -0.90 117.98 117.17 1sj3 s PHE 56 Ca -0.06 -1.82 -0.06 0.00 -0.60 0.00 0.00 56.93 54.39 1sj3 s PHE 56 Cb -0.01 -1.90 -0.03 0.00 0.51 0.00 0.00 43.02 41.60 1sj3 s PHE 56 CO -0.01 -0.82 0.04 0.08 0.70 0.00 0.00 175.22 175.21 1sj3 s VAL 57 N 1.25 4.16 -0.39 -0.44 1.01 -0.82 -0.71 120.40 124.46 1sj3 s VAL 57 Ca 0.01 -0.23 -0.09 0.00 0.00 0.00 0.00 61.98 61.66 1sj3 s VAL 57 Cb -0.15 -2.92 0.05 0.00 0.00 0.00 0.00 36.38 33.36 1sj3 s VAL 57 CO -0.10 0.39 0.21 -0.63 0.00 0.00 0.00 175.10 174.96 1sj3 s ILE 58 N 1.29 4.30 0.25 2.22 1.01 -0.35 -1.25 121.20 128.67 1sj3 s ILE 58 Ca 0.04 -1.14 -0.10 0.00 0.00 0.00 0.00 60.65 59.46 1sj3 s ILE 58 Cb -0.15 -3.50 -0.07 0.00 0.01 0.00 0.00 42.46 38.75 1sj3 s ILE 58 CO 0.02 -0.34 0.58 -0.36 0.00 0.00 0.00 174.94 174.84 1sj3 s PHE 59 N 1.47 3.42 0.16 3.97 0.08 -0.16 -0.20 117.98 126.73 1sj3 s PHE 59 Ca 0.02 0.91 -0.08 0.00 0.12 0.00 0.00 56.93 57.90 1sj3 s PHE 59 Cb -0.21 -2.29 0.02 0.00 -0.57 0.00 0.00 43.02 39.97 1sj3 s PHE 59 CO 0.04 0.22 1.47 -0.22 -0.10 0.00 0.00 175.22 176.64 1sj3 h LYS 60 N 2.39 0.76 -5.70 0.44 3.64 -1.73 -3.44 116.57 112.93 1sj3 h LYS 60 Ca -0.47 -0.45 -0.68 0.00 -1.27 0.00 0.00 60.65 57.78 1sj3 h LYS 60 Cb 1.17 0.04 -0.31 0.00 -0.41 0.00 0.00 32.23 32.72 1sj3 h LYS 60 CO 0.68 1.07 -0.86 -1.21 -2.27 0.00 0.00 179.45 176.86 1sj3 s GLU 61 N -4.16 2.83 0.49 1.90 2.02 -1.26 -5.01 118.70 115.50 1sj3 s GLU 61 Ca -0.09 -0.86 0.23 0.00 0.02 0.00 0.00 54.97 54.27 1sj3 s GLU 61 Cb 0.11 -2.28 1.28 0.00 0.10 0.00 0.00 34.13 33.35 1sj3 s GLU 61 CO 0.87 0.30 1.93 0.28 0.02 0.00 0.00 175.26 178.66 1sj3 h VAL 62 N 5.30 0.70 -0.11 2.63 2.07 -1.85 -0.48 116.25 124.51 1sj3 h VAL 62 Ca -0.27 -0.06 -0.03 0.00 0.82 0.00 0.00 66.70 67.16 1sj3 h VAL 62 Cb 1.20 0.52 -0.01 0.00 -1.52 0.00 0.00 31.29 31.48 1sj3 h VAL 62 CO 0.48 0.03 -0.08 0.77 0.02 0.00 0.00 177.57 178.79 1sj3 h SER 63 N 0.17 0.15 -0.10 0.57 4.64 -1.95 0.09 113.55 117.12 1sj3 h SER 63 Ca 0.36 -0.02 -0.02 0.00 -0.47 0.00 0.00 61.79 61.63 1sj3 h SER 63 Cb 1.16 -0.04 -0.00 0.00 -0.31 0.00 0.00 62.40 63.21 1sj3 h SER 63 CO -0.06 0.26 -0.03 0.28 -0.87 0.00 0.00 176.83 176.41 1sj3 h SER 64 N 0.16 0.19 -0.53 4.97 0.02 -1.28 0.23 113.55 117.32 1sj3 h SER 64 Ca 0.04 -0.38 0.04 0.00 -0.84 0.00 0.00 61.79 60.65 1sj3 h SER 64 Cb 0.26 -0.05 -0.04 0.00 0.14 0.00 0.00 62.40 62.70 1sj3 h SER 64 CO 0.01 0.53 0.28 0.00 -1.14 0.00 0.00 176.83 176.51 1sj3 h ALA 65 N 0.67 0.68 -0.66 3.77 0.00 -1.35 0.20 119.26 122.58 1sj3 h ALA 65 Ca 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 1sj3 h ALA 65 Cb 0.45 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.12 1sj3 h ALA 65 CO 0.01 -0.06 0.32 1.15 0.00 0.00 0.00 179.25 180.68 1sj3 h THR 66 N 0.54 1.22 -0.08 0.00 2.02 -0.87 0.14 112.91 115.88 1sj3 h THR 66 Ca 0.23 -0.61 -0.01 0.00 0.77 0.00 0.00 66.41 66.79 1sj3 h THR 66 Cb 0.12 0.41 -0.00 0.00 -1.74 0.00 0.00 68.15 66.94 1sj3 h THR 66 CO -0.15 0.25 0.02 0.78 0.37 0.00 0.00 175.52 176.80 1sj3 h ASN 67 N 0.91 0.12 -0.48 4.18 4.21 -0.26 -2.42 115.58 121.85 1sj3 h ASN 67 Ca 0.23 -0.22 0.07 0.00 1.21 0.00 0.00 56.30 57.59 1sj3 h ASN 67 Cb 0.10 -0.03 -0.06 0.00 -1.12 0.00 0.00 38.32 37.21 1sj3 h ASN 67 CO -0.03 0.31 0.14 0.00 -1.29 0.00 0.00 177.43 176.56 1sj3 h ALA 68 N 0.82 0.57 -0.01 -0.83 0.00 -0.38 0.01 119.26 119.45 1sj3 h ALA 68 Ca 0.03 0.08 0.01 0.00 0.00 0.00 0.00 54.91 55.02 1sj3 h ALA 68 Cb 0.23 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 1sj3 h ALA 68 CO -0.00 -0.26 -0.03 1.25 0.00 0.00 0.00 179.25 180.22 1sj3 h LEU 69 N 0.30 -0.08 -0.21 0.00 5.85 -0.64 -1.73 115.31 118.80 1sj3 h LEU 69 Ca 0.23 0.01 -0.05 0.00 0.84 0.00 0.00 57.88 58.92 1sj3 h LEU 69 Cb 0.27 0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.33 1sj3 h LEU 69 CO -0.26 -0.04 -0.06 0.03 -0.34 0.00 0.00 178.44 177.76 1sj3 h ARG 70 N -0.04 0.41 -0.34 1.25 3.08 -1.14 -3.04 114.38 114.55 1sj3 h ARG 70 Ca 0.01 -0.16 -0.10 0.00 0.07 0.00 0.00 59.98 59.80 1sj3 h ARG 70 Cb 0.06 -0.02 -0.02 0.00 0.08 0.00 0.00 29.97 30.08 1sj3 h ARG 70 CO -0.03 0.67 -0.20 0.77 -1.07 0.00 0.00 179.97 180.10 1sj3 h SER 71 N 0.12 0.66 -0.51 7.04 0.02 -0.97 -3.30 113.55 116.61 1sj3 h SER 71 Ca 0.05 -0.22 0.00 0.00 -0.84 0.00 0.00 61.79 60.78 1sj3 h SER 71 Cb 0.53 -0.18 0.00 0.00 0.14 0.00 0.00 62.40 62.89 1sj3 h SER 71 CO 0.02 0.86 0.00 0.23 -1.14 0.00 0.00 176.83 176.80 1sj3 n MET 72 N -4.13 2.63 -1.74 3.45 2.81 -0.66 -4.93 117.12 114.57 1sj3 n MET 72 Ca 0.00 -2.31 -0.42 0.00 -1.81 0.00 0.00 57.70 53.16 1sj3 n MET 72 Cb 0.40 -1.43 -0.03 0.00 -0.71 0.00 0.00 33.22 31.45 1sj3 n MET 72 CO 0.00 0.00 0.00 -1.14 1.51 0.00 0.00 175.97 176.34 1sj3 s GLN 73 N -1.07 4.14 0.00 0.03 2.00 -1.15 -1.61 119.66 122.00 1sj3 s GLN 73 Ca 0.36 2.56 0.00 0.00 -2.00 0.00 0.00 55.36 56.29 1sj3 s GLN 73 Cb 0.19 -3.70 0.00 0.00 0.80 0.00 0.00 33.01 30.31 1sj3 s GLN 73 CO 0.26 -0.85 0.00 0.41 -0.50 0.00 0.00 175.29 174.61 1sj3 n GLY 74 N 4.26 0.84 3.69 2.59 0.00 0.70 -4.97 105.19 112.29 1sj3 n GLY 74 Ca 0.18 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.78 1sj3 n GLY 74 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1sj3 s PHE 75 N -3.27 2.39 0.03 1.61 5.36 -0.64 -4.16 117.98 119.31 1sj3 s PHE 75 Ca 0.00 0.30 -0.30 0.00 -0.96 0.00 0.00 56.93 55.97 1sj3 s PHE 75 Cb 0.00 -3.97 -0.08 0.00 -0.34 0.00 0.00 43.02 38.63 1sj3 s PHE 75 CO 0.00 -3.91 1.75 -2.14 -1.46 0.00 0.00 175.22 169.46 1sj3 s PRO 76 N 2.69 4.17 -0.06 10.12 0.02 -1.26 -1.38 135.00 149.31 1sj3 s PRO 76 Ca 0.74 2.38 -0.02 0.00 0.02 0.00 0.00 61.00 64.12 1sj3 s PRO 76 Cb -0.40 -3.87 0.04 0.00 0.02 0.00 0.00 34.50 30.29 1sj3 s PRO 76 CO 0.32 -0.84 0.07 0.12 -0.33 0.00 0.00 177.00 176.35 1sj3 s PHE 77 N 3.56 0.05 -1.43 6.54 5.36 -0.23 -4.78 117.98 127.06 1sj3 s PHE 77 Ca 0.78 0.24 -0.06 0.00 -0.96 0.00 0.00 56.93 56.93 1sj3 s PHE 77 Cb -0.39 -0.48 0.04 0.00 -0.34 0.00 0.00 43.02 41.85 1sj3 s PHE 77 CO 0.34 -0.23 0.76 0.66 -1.46 0.00 0.00 175.22 175.29 1sj3 n TYR 78 N 5.30 -2.00 -1.17 10.12 4.01 -1.26 -1.63 117.16 130.54 1sj3 n TYR 78 Ca -0.04 0.85 -0.06 0.00 -0.16 0.00 0.00 57.90 58.49 1sj3 n TYR 78 Cb 0.50 -4.06 -0.02 0.00 -0.31 0.00 0.00 39.34 35.44 1sj3 n TYR 78 CO 0.00 0.00 0.00 -0.25 -0.46 0.00 0.00 176.86 176.15 1sj3 n ASP 79 N -2.95 -4.50 -3.87 7.72 8.00 -1.26 -4.72 116.55 114.97 1sj3 n ASP 79 Ca -0.16 0.14 -0.14 0.00 0.71 0.00 0.00 54.79 55.34 1sj3 n ASP 79 Cb 0.62 -2.51 -0.15 0.00 -0.02 0.00 0.00 41.12 39.06 1sj3 n ASP 79 CO 0.00 0.00 0.00 -0.54 -0.39 0.00 0.00 177.20 176.27 1sj3 s LYS 80 N -2.04 0.13 -0.11 -1.24 1.02 -0.64 -5.08 119.74 111.77 1sj3 s LYS 80 Ca 0.00 -0.01 -0.29 0.00 0.02 0.00 0.00 55.97 55.69 1sj3 s LYS 80 Cb 0.00 -0.18 -0.05 0.00 -0.52 0.00 0.00 37.83 37.07 1sj3 s LYS 80 CO 0.00 -0.01 1.84 -2.14 -0.92 0.00 0.00 175.35 174.12 1sj3 s PRO 81 N 0.23 3.85 0.08 -1.68 0.02 -1.26 -1.06 135.00 135.17 1sj3 s PRO 81 Ca -0.02 2.12 -0.31 0.00 0.02 0.00 0.00 61.00 62.81 1sj3 s PRO 81 Cb -0.04 -4.13 -0.07 0.00 0.02 0.00 0.00 34.50 30.29 1sj3 s PRO 81 CO -0.01 -1.26 1.34 1.41 -0.33 0.00 0.00 177.00 178.16 1sj3 s MET 82 N 4.80 4.34 -0.19 5.54 1.75 -0.48 -4.84 119.30 130.23 1sj3 s MET 82 Ca 0.82 1.98 -0.05 0.00 -1.25 0.00 0.00 55.69 57.18 1sj3 s MET 82 Cb -0.33 -3.33 -0.03 0.00 2.84 0.00 0.00 34.83 33.97 1sj3 s MET 82 CO 0.34 -0.42 0.01 0.50 -0.65 0.00 0.00 175.02 174.81 1sj3 s ARG 83 N 1.34 3.70 0.04 4.11 3.52 -0.92 -0.21 118.95 130.52 1sj3 s ARG 83 Ca 0.63 -0.48 0.08 0.00 -0.13 0.00 0.00 55.73 55.82 1sj3 s ARG 83 Cb -0.34 -3.10 -0.03 0.00 -1.56 0.00 0.00 34.95 29.92 1sj3 s ARG 83 CO 0.29 0.08 -0.22 0.42 -0.81 0.00 0.00 175.30 175.06 1sj3 s ILE 84 N 0.82 1.79 0.23 4.11 1.01 -1.26 -0.67 121.20 127.23 1sj3 s ILE 84 Ca 0.01 -1.22 -0.09 0.00 0.00 0.00 0.00 60.65 59.35 1sj3 s ILE 84 Cb -0.14 -1.54 -0.01 0.00 0.01 0.00 0.00 42.46 40.77 1sj3 s ILE 84 CO 0.02 0.28 0.36 -1.10 0.00 0.00 0.00 174.94 174.50 1sj3 s GLN 85 N -1.12 1.41 0.47 2.79 -0.21 -0.13 -4.99 119.66 117.87 1sj3 s GLN 85 Ca 0.09 -1.35 -0.18 0.00 0.02 0.00 0.00 55.36 53.94 1sj3 s GLN 85 Cb -0.09 0.41 -0.09 0.00 1.00 0.00 0.00 33.01 34.23 1sj3 s GLN 85 CO 0.02 -0.55 0.96 0.71 -2.12 0.00 0.00 175.29 174.30 1sj3 s TYR 86 N -4.05 3.38 0.49 0.91 2.02 -1.26 0.76 117.35 119.60 1sj3 s TYR 86 Ca 0.26 1.52 -0.20 0.00 -0.37 0.00 0.00 57.07 58.28 1sj3 s TYR 86 Cb 0.02 -2.80 -0.08 0.00 -0.40 0.00 0.00 41.96 38.70 1sj3 s TYR 86 CO 0.09 -0.23 1.06 0.00 -1.57 0.00 0.00 175.55 174.90 1sj3 s ALA 87 N -2.39 2.85 0.09 3.71 0.00 -0.55 -4.46 121.76 121.01 1sj3 s ALA 87 Ca 0.60 0.67 -0.22 0.00 0.00 0.00 0.00 51.96 53.01 1sj3 s ALA 87 Cb -0.09 -3.28 -0.12 0.00 0.00 0.00 0.00 23.12 19.62 1sj3 s ALA 87 CO 0.22 -0.41 1.71 0.87 0.00 0.00 0.00 175.76 178.16 1sj3 h LYS 88 N 1.57 0.10 -5.71 0.00 1.57 -1.92 -3.45 116.57 108.74 1sj3 h LYS 88 Ca -0.50 -0.01 -0.50 0.00 -1.87 0.00 0.00 60.65 57.78 1sj3 h LYS 88 Cb 1.23 -0.02 -0.14 0.00 0.08 0.00 0.00 32.23 33.38 1sj3 h LYS 88 CO 0.59 0.11 -0.73 0.95 -0.57 0.00 0.00 179.45 179.81 1sj3 s THR 89 N -6.00 1.90 0.51 -0.16 -4.23 -1.26 -4.91 115.64 101.48 1sj3 s THR 89 Ca -0.13 -2.24 -0.22 0.00 -1.18 0.00 0.00 61.69 57.91 1sj3 s THR 89 Cb 0.07 -2.20 -0.06 0.00 1.34 0.00 0.00 72.50 71.65 1sj3 s THR 89 CO 0.67 -0.49 1.31 -1.81 -0.54 0.00 0.00 174.62 173.77 1sj3 s ASP 90 N -3.39 5.59 0.55 3.99 1.11 -1.26 -4.96 116.67 118.30 1sj3 s ASP 90 Ca 0.26 2.65 -0.15 0.00 0.18 0.00 0.00 52.55 55.49 1sj3 s ASP 90 Cb -0.01 -2.63 -0.06 0.00 1.07 0.00 0.00 42.92 41.29 1sj3 s ASP 90 CO 0.10 -1.34 1.01 -0.44 1.18 0.00 0.00 175.17 175.67 1sj3 s SER 91 N -1.02 6.40 0.31 0.27 0.01 -1.26 -4.88 113.70 113.53 1sj3 s SER 91 Ca 0.68 1.57 0.01 0.00 1.31 0.00 0.00 55.95 59.52 1sj3 s SER 91 Cb -0.37 -2.50 0.55 0.00 0.21 0.00 0.00 66.02 63.90 1sj3 s SER 91 CO 0.45 -0.75 1.94 0.44 0.41 0.00 0.00 173.24 175.73 1sj3 h ASP 92 N 0.52 0.86 -0.51 2.44 3.32 -1.99 -1.02 116.42 120.05 1sj3 h ASP 92 Ca -0.46 -0.00 0.05 0.00 0.02 0.00 0.00 57.03 56.64 1sj3 h ASP 92 Cb 1.19 -0.19 -0.03 0.00 0.22 0.00 0.00 39.33 40.52 1sj3 h ASP 92 CO 0.61 0.58 0.34 0.16 -1.72 0.00 0.00 179.24 179.21 1sj3 h ILE 93 N 0.99 0.99 0.16 0.35 -2.65 -1.98 0.33 117.51 115.69 1sj3 h ILE 93 Ca 0.34 -0.16 -0.30 0.00 1.03 0.00 0.00 64.86 65.77 1sj3 h ILE 93 Cb 0.11 0.47 0.01 0.00 -2.05 0.00 0.00 36.82 35.36 1sj3 h ILE 93 CO -0.11 0.09 -1.42 0.40 0.03 0.00 0.00 178.15 177.14 1sj3 h ILE 94 N 0.48 1.31 -0.65 0.16 1.08 -1.60 -3.30 117.51 114.99 1sj3 h ILE 94 Ca 0.22 -2.87 -0.09 0.00 -0.39 0.00 0.00 64.86 61.73 1sj3 h ILE 94 Cb 0.26 2.89 -0.02 0.00 -3.07 0.00 0.00 36.82 36.88 1sj3 h ILE 94 CO -0.06 0.85 0.06 0.00 -0.69 0.00 0.00 178.15 178.32 1sj3 h ALA 95 N 0.44 0.89 0.00 1.87 0.00 -0.72 -0.79 119.26 120.94 1sj3 h ALA 95 Ca -0.21 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.41 1sj3 h ALA 95 Cb 2.04 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 19.58 1sj3 h ALA 95 CO 0.20 0.67 0.00 1.63 0.00 0.00 0.00 179.25 181.75 1sj3 n LYS 96 N -4.20 0.07 0.00 0.00 5.02 0.05 -3.91 118.16 115.19 1sj3 n LYS 96 Ca 0.04 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.33 1sj3 n LYS 96 Cb 0.32 -1.00 0.00 0.00 -0.02 0.00 0.00 35.03 34.32 1sj3 n LYS 96 CO 0.00 0.00 0.00 -1.33 -0.52 0.00 0.00 177.40 175.55 1sj3 n MET 97 N -0.46 0.00 0.00 1.97 2.81 -0.91 -5.09 117.12 115.45 1sj3 n MET 97 Ca 0.00 0.00 0.14 0.00 -1.81 0.00 0.00 57.70 56.03 1sj3 n MET 97 Cb 0.00 0.00 0.61 0.00 -0.71 0.00 0.00 33.22 33.12 1sj3 n MET 97 CO 0.00 0.00 0.00 1.63 1.51 0.00 0.00 175.97 179.11