#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sg1 n GLY 10 N 0.00 0.43 3.50 -0.13 0.00 -1.26 -5.02 105.19 102.72 1sg1 n GLY 10 Ca 0.00 -0.73 -0.29 0.00 0.00 0.00 0.00 46.02 45.01 1sg1 n GLY 10 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1sg1 s GLU 11 N -3.48 1.83 0.10 1.61 2.02 -1.26 -5.15 118.70 114.36 1sg1 s GLU 11 Ca 0.00 -1.22 0.01 0.00 0.02 0.00 0.00 54.97 53.77 1sg1 s GLU 11 Cb 0.00 -2.10 -0.04 0.00 0.10 0.00 0.00 34.13 32.08 1sg1 s GLU 11 CO 0.00 0.46 -0.04 -0.06 0.02 0.00 0.00 175.26 175.65 1sg1 s PHE 12 N -1.31 0.82 0.45 1.61 0.08 -1.26 -5.16 117.98 113.21 1sg1 s PHE 12 Ca 0.20 -0.99 -0.04 0.00 0.12 0.00 0.00 56.93 56.21 1sg1 s PHE 12 Cb -0.10 -0.50 -0.04 0.00 -0.57 0.00 0.00 43.02 41.82 1sg1 s PHE 12 CO 0.11 -0.25 0.74 -1.12 -0.10 0.00 0.00 175.22 174.60 1sg1 s SER 13 N -3.02 6.27 0.01 1.36 0.01 -1.26 -5.01 113.70 112.05 1sg1 s SER 13 Ca 0.13 0.83 -0.16 0.00 1.31 0.00 0.00 55.95 58.06 1sg1 s SER 13 Cb 0.06 -2.20 -0.35 0.00 0.21 0.00 0.00 66.02 63.75 1sg1 s SER 13 CO -0.05 -0.52 0.93 0.58 0.41 0.00 0.00 173.24 174.59 1sg1 h VAL 14 N 0.33 1.24 -3.60 3.43 2.07 -1.96 -3.44 116.25 114.31 1sg1 h VAL 14 Ca -0.47 -2.66 -0.55 0.00 0.82 0.00 0.00 66.70 63.84 1sg1 h VAL 14 Cb 1.21 3.01 -0.32 0.00 -1.52 0.00 0.00 31.29 33.66 1sg1 h VAL 14 CO 0.62 0.81 -0.83 0.00 0.02 0.00 0.00 177.57 178.19 1sg1 s ASP 16 N 0.37 6.90 0.07 0.00 1.01 -1.26 -4.93 116.67 118.83 1sg1 s ASP 16 Ca -0.11 1.16 0.00 0.00 0.71 0.00 0.00 52.55 54.32 1sg1 s ASP 16 Cb -0.14 -2.32 -0.04 0.00 1.01 0.00 0.00 42.92 41.43 1sg1 s ASP 16 CO 0.04 0.12 -0.04 -0.94 0.21 0.00 0.00 175.17 174.55 1sg1 s SER 17 N -1.61 0.72 -0.06 0.27 1.04 -1.26 -3.12 113.70 109.69 1sg1 s SER 17 Ca 0.37 -0.97 0.03 0.00 0.48 0.00 0.00 55.95 55.86 1sg1 s SER 17 Cb -0.16 0.15 0.01 0.00 0.10 0.00 0.00 66.02 66.12 1sg1 s SER 17 CO 0.19 -0.53 -0.14 0.68 0.98 0.00 0.00 173.24 174.43 1sg1 s VAL 18 N -3.63 1.21 -0.05 5.02 -7.23 -0.57 -4.95 120.40 110.21 1sg1 s VAL 18 Ca 0.07 -0.55 0.05 0.00 -1.81 0.00 0.00 61.98 59.74 1sg1 s VAL 18 Cb 0.06 -1.08 -0.02 0.00 0.56 0.00 0.00 36.38 35.89 1sg1 s VAL 18 CO -0.07 0.37 -0.18 -0.44 -0.31 0.00 0.00 175.10 174.46 1sg1 s SER 19 N 0.45 3.70 -0.03 4.85 0.01 -1.26 -1.84 113.70 119.58 1sg1 s SER 19 Ca -0.11 -0.30 -0.15 0.00 1.31 0.00 0.00 55.95 56.70 1sg1 s SER 19 Cb -0.14 -0.79 0.02 0.00 0.21 0.00 0.00 66.02 65.33 1sg1 s SER 19 CO 0.03 0.32 0.32 0.68 0.41 0.00 0.00 173.24 174.99 1sg1 s VAL 20 N -0.56 0.05 -0.20 3.43 -7.23 0.05 -4.99 120.40 110.95 1sg1 s VAL 20 Ca 0.08 -0.43 -0.29 0.00 -1.81 0.00 0.00 61.98 59.53 1sg1 s VAL 20 Cb -0.11 -0.61 0.00 0.00 0.56 0.00 0.00 36.38 36.23 1sg1 s VAL 20 CO 0.01 -0.23 1.09 0.26 -0.31 0.00 0.00 175.10 175.91 1sg1 s TRP 21 N -1.18 3.25 -0.25 2.82 0.52 -1.26 -1.24 118.94 121.59 1sg1 s TRP 21 Ca -0.12 1.38 -0.09 0.00 0.02 0.00 0.00 56.10 57.29 1sg1 s TRP 21 Cb -0.05 -3.32 -0.04 0.00 -1.15 0.00 0.00 33.47 28.92 1sg1 s TRP 21 CO 0.04 -0.73 0.11 0.08 0.02 0.00 0.00 176.95 176.47 1sg1 s VAL 22 N 3.16 4.77 -1.10 4.03 1.01 0.92 -4.95 120.40 128.24 1sg1 s VAL 22 Ca 0.47 -0.02 0.09 0.00 0.00 0.00 0.00 61.98 62.52 1sg1 s VAL 22 Cb -0.17 -3.23 0.08 0.00 0.00 0.00 0.00 36.38 33.06 1sg1 s VAL 22 CO 0.09 0.33 0.81 0.61 0.00 0.00 0.00 175.10 176.94 1sg1 n GLY 23 N 4.75 -0.34 1.40 4.51 0.00 -1.26 -1.54 105.19 112.70 1sg1 n GLY 23 Ca -0.15 -0.26 -0.08 0.00 0.00 0.00 0.00 46.02 45.53 1sg1 n GLY 23 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1sg1 n ASP 24 N 0.49 3.11 -4.77 1.61 5.68 -1.26 -4.85 116.55 116.56 1sg1 n ASP 24 Ca 0.06 -3.64 -0.41 0.00 -0.50 0.00 0.00 54.79 50.29 1sg1 n ASP 24 Cb 0.24 -0.43 -0.01 0.00 -1.14 0.00 0.00 41.12 39.77 1sg1 n ASP 24 CO 0.00 0.00 0.00 -0.75 -1.33 0.00 0.00 177.20 175.12 1sg1 s LYS 25 N -3.26 4.18 0.00 0.11 2.20 -1.26 -4.89 119.74 116.81 1sg1 s LYS 25 Ca 0.43 2.47 0.00 0.00 -0.36 0.00 0.00 55.97 58.51 1sg1 s LYS 25 Cb 0.39 -3.02 0.00 0.00 -1.51 0.00 0.00 37.83 33.69 1sg1 s LYS 25 CO -0.02 -0.48 0.00 0.25 -0.36 0.00 0.00 175.35 174.74 1sg1 n THR 26 N 1.16 0.00 -4.12 3.43 -2.24 -1.26 -4.69 114.28 106.56 1sg1 n THR 26 Ca 0.03 0.00 -0.11 0.00 -2.27 0.00 0.00 64.05 61.70 1sg1 n THR 26 Cb 0.39 -0.61 -0.10 0.00 -2.10 0.00 0.00 70.33 67.91 1sg1 n THR 26 CO 0.00 0.00 0.00 0.42 -0.57 0.00 0.00 175.07 174.92 1sg1 s THR 27 N -1.83 0.58 0.02 4.28 -4.23 -1.26 0.32 115.64 113.53 1sg1 s THR 27 Ca 0.00 -1.62 -0.29 0.00 -1.18 0.00 0.00 61.69 58.60 1sg1 s THR 27 Cb 0.00 -1.29 0.10 0.00 1.34 0.00 0.00 72.50 72.65 1sg1 s THR 27 CO 0.00 -0.72 1.02 0.00 -0.54 0.00 0.00 174.62 174.38 1sg1 s ALA 28 N -2.88 -1.86 -0.19 3.99 0.00 -0.33 -4.86 121.76 115.62 1sg1 s ALA 28 Ca 0.04 0.76 -0.06 0.00 0.00 0.00 0.00 51.96 52.70 1sg1 s ALA 28 Cb 0.00 0.41 -0.03 0.00 0.00 0.00 0.00 23.12 23.50 1sg1 s ALA 28 CO -0.04 -0.85 0.02 -0.08 0.00 0.00 0.00 175.76 174.82 1sg1 s THR 29 N -2.97 4.23 0.92 0.00 -1.32 -1.26 -0.20 115.64 115.04 1sg1 s THR 29 Ca 0.09 -0.23 -0.15 0.00 -1.21 0.00 0.00 61.69 60.19 1sg1 s THR 29 Cb -0.00 -2.90 0.24 0.00 -1.51 0.00 0.00 72.50 68.32 1sg1 s THR 29 CO -0.04 0.44 0.64 -0.90 -2.21 0.00 0.00 174.62 172.55 1sg1 n ASP 30 N 3.91 -2.82 0.00 8.08 5.75 -0.12 -2.09 116.55 129.27 1sg1 n ASP 30 Ca -0.17 -0.72 0.09 0.00 -0.01 0.00 0.00 54.79 53.98 1sg1 n ASP 30 Cb 0.52 -0.67 0.44 0.00 -1.03 0.00 0.00 41.12 40.38 1sg1 n ASP 30 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1sg1 n ILE 31 N -4.59 0.57 -0.57 2.12 3.06 -0.23 -1.91 119.36 117.82 1sg1 n ILE 31 Ca 0.10 0.14 0.08 0.00 -2.50 0.00 0.00 62.75 60.57 1sg1 n ILE 31 Cb 0.40 -0.83 0.29 0.00 0.54 0.00 0.00 39.64 40.04 1sg1 n ILE 31 CO 0.00 0.00 0.00 0.29 -2.50 0.00 0.00 176.55 174.34 1sg1 n LYS 32 N -1.39 3.31 -0.15 9.51 5.02 -1.26 -4.94 118.16 128.26 1sg1 n LYS 32 Ca 0.07 -2.66 0.00 0.00 -2.02 0.00 0.00 58.31 53.70 1sg1 n LYS 32 Cb 0.18 -1.71 0.00 0.00 -0.02 0.00 0.00 35.03 33.49 1sg1 n LYS 32 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1sg1 n GLY 33 N 0.70 1.90 3.68 0.72 0.00 -0.80 -4.97 105.19 106.41 1sg1 n GLY 33 Ca 0.21 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.81 1sg1 n GLY 33 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1sg1 s LYS 34 N -0.05 4.36 0.87 1.61 2.20 -1.26 -4.72 119.74 122.74 1sg1 s LYS 34 Ca 0.00 1.49 -0.11 0.00 -0.36 0.00 0.00 55.97 57.00 1sg1 s LYS 34 Cb 0.00 -3.58 0.12 0.00 -1.51 0.00 0.00 37.83 32.85 1sg1 s LYS 34 CO 0.00 -0.44 1.14 -2.00 -0.36 0.00 0.00 175.35 173.69 1sg1 s GLU 35 N 2.42 1.39 0.00 4.03 2.56 -1.26 -0.94 118.70 126.90 1sg1 s GLU 35 Ca 0.50 1.48 -0.29 0.00 0.00 0.00 0.00 54.97 56.67 1sg1 s GLU 35 Cb -0.20 -1.78 0.10 0.00 2.00 0.00 0.00 34.13 34.26 1sg1 s GLU 35 CO 0.17 -2.34 0.97 0.54 -0.56 0.00 0.00 175.26 174.04 1sg1 s VAL 36 N -2.65 0.00 0.08 3.70 0.11 0.72 -4.78 120.40 117.58 1sg1 s VAL 36 Ca 0.66 -0.15 -0.20 0.00 -2.93 0.00 0.00 61.98 59.36 1sg1 s VAL 36 Cb -0.22 -1.27 -0.07 0.00 -1.53 0.00 0.00 36.38 33.29 1sg1 s VAL 36 CO 0.56 0.00 0.58 -0.32 -3.33 0.00 0.00 175.10 172.60 1sg1 s MET 37 N -3.02 4.22 -0.13 1.54 1.75 -0.90 -1.19 119.30 121.57 1sg1 s MET 37 Ca 0.08 0.76 -0.00 0.00 -1.25 0.00 0.00 55.69 55.28 1sg1 s MET 37 Cb -0.01 -3.24 -0.02 0.00 2.84 0.00 0.00 34.83 34.41 1sg1 s MET 37 CO -0.06 0.63 -0.12 0.08 -0.65 0.00 0.00 175.02 174.90 1sg1 s VAL 38 N -1.12 3.12 0.77 10.11 1.01 0.15 -0.43 120.40 134.01 1sg1 s VAL 38 Ca 0.29 -0.64 -0.09 0.00 0.00 0.00 0.00 61.98 61.55 1sg1 s VAL 38 Cb -0.20 -2.31 0.09 0.00 0.00 0.00 0.00 36.38 33.96 1sg1 s VAL 38 CO 0.19 0.52 1.10 -0.76 0.00 0.00 0.00 175.10 176.16 1sg1 s LEU 39 N 0.33 2.73 0.00 3.92 2.01 -0.64 -4.38 118.68 122.65 1sg1 s LEU 39 Ca -0.10 0.47 0.00 0.00 0.01 0.00 0.00 54.13 54.51 1sg1 s LEU 39 Cb -0.16 -2.97 0.00 0.00 0.01 0.00 0.00 46.19 43.07 1sg1 s LEU 39 CO 0.05 -1.86 0.00 0.61 1.01 0.00 0.00 176.35 176.17 1sg1 n GLY 40 N -3.14 0.60 3.51 -3.19 0.00 -1.26 -4.80 105.19 96.91 1sg1 n GLY 40 Ca 0.09 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.72 1sg1 n GLY 40 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1sg1 n GLU 41 N 0.00 0.69 -4.32 1.61 4.71 -1.26 -4.10 120.64 117.98 1sg1 n GLU 41 Ca 0.00 0.26 -0.17 0.00 -0.01 0.00 0.00 57.16 57.24 1sg1 n GLU 41 Cb 0.00 -1.80 -0.10 0.00 -1.01 0.00 0.00 31.44 28.53 1sg1 n GLU 41 CO 0.00 0.00 0.00 0.14 0.09 0.00 0.00 177.13 177.36 1sg1 s VAL 42 N -1.59 1.46 -0.31 2.62 -7.23 -0.37 -4.92 120.40 110.06 1sg1 s VAL 42 Ca 0.68 -2.13 0.01 0.00 -1.81 0.00 0.00 61.98 58.73 1sg1 s VAL 42 Cb -0.48 -2.04 0.07 0.00 0.56 0.00 0.00 36.38 34.49 1sg1 s VAL 42 CO 0.54 -0.60 -0.01 0.21 -0.31 0.00 0.00 175.10 174.94 1sg1 s ASN 43 N -3.27 4.76 -0.53 4.85 3.84 -1.26 -1.52 114.94 121.80 1sg1 s ASN 43 Ca 0.22 -1.55 0.04 0.00 0.21 0.00 0.00 52.86 51.77 1sg1 s ASN 43 Cb 0.01 -1.65 0.13 0.00 -0.55 0.00 0.00 41.25 39.19 1sg1 s ASN 43 CO 0.05 -0.29 0.28 -0.63 -2.79 0.00 0.00 177.10 173.73 1sg1 s ILE 44 N 1.13 2.52 -0.25 -5.21 1.01 -0.53 -4.76 121.20 115.10 1sg1 s ILE 44 Ca -0.02 -3.37 -0.01 0.00 0.00 0.00 0.00 60.65 57.25 1sg1 s ILE 44 Cb -0.20 -2.74 -0.01 0.00 0.01 0.00 0.00 42.46 39.52 1sg1 s ILE 44 CO -0.04 -0.83 0.22 0.59 0.00 0.00 0.00 174.94 174.88 1sg1 n ASN 45 N 3.01 -2.55 0.00 3.58 5.03 -1.26 -3.96 115.26 119.11 1sg1 n ASN 45 Ca 0.07 -0.15 0.00 0.00 0.87 0.00 0.00 54.58 55.37 1sg1 n ASN 45 Cb 0.33 -1.56 0.00 0.00 -1.02 0.00 0.00 39.78 37.52 1sg1 n ASN 45 CO 0.00 0.00 0.00 0.59 -1.83 0.00 0.00 177.26 176.02 1sg1 n ASN 46 N -1.69 0.00 -4.59 6.41 3.02 -1.26 -4.98 115.26 112.16 1sg1 n ASN 46 Ca -0.04 0.00 -0.29 0.00 -0.03 0.00 0.00 54.58 54.22 1sg1 n ASN 46 Cb 0.53 -0.77 -0.09 0.00 -0.61 0.00 0.00 39.78 38.84 1sg1 n ASN 46 CO 0.00 0.00 0.00 -0.94 -2.62 0.00 0.00 177.26 173.70 1sg1 s SER 47 N -2.90 4.44 -0.12 6.41 1.04 -1.25 -5.11 113.70 116.21 1sg1 s SER 47 Ca 0.00 -0.42 -0.02 0.00 0.48 0.00 0.00 55.95 55.99 1sg1 s SER 47 Cb 0.00 -0.85 -0.03 0.00 0.10 0.00 0.00 66.02 65.24 1sg1 s SER 47 CO 0.00 0.15 -0.03 0.68 0.98 0.00 0.00 173.24 175.02 1sg1 s VAL 48 N -1.37 3.98 0.10 5.02 -7.23 -1.26 -1.46 120.40 118.18 1sg1 s VAL 48 Ca 0.23 -0.35 0.09 0.00 -1.81 0.00 0.00 61.98 60.14 1sg1 s VAL 48 Cb -0.10 -2.70 -0.03 0.00 0.56 0.00 0.00 36.38 34.10 1sg1 s VAL 48 CO 0.15 0.54 -0.22 -0.36 -0.31 0.00 0.00 175.10 174.90 1sg1 s PHE 49 N -0.21 1.89 0.25 2.82 2.99 -0.57 -4.91 117.98 120.24 1sg1 s PHE 49 Ca 0.04 -0.41 -0.18 0.00 0.00 0.00 0.00 56.93 56.38 1sg1 s PHE 49 Cb -0.13 -1.05 -0.08 0.00 0.00 0.00 0.00 43.02 41.76 1sg1 s PHE 49 CO 0.02 0.21 0.73 0.21 -0.00 0.00 0.00 175.22 176.39 1sg1 s LYS 50 N -1.81 4.18 -0.29 0.44 2.20 -1.26 -1.24 119.74 121.96 1sg1 s LYS 50 Ca 0.08 0.81 -0.19 0.00 -0.36 0.00 0.00 55.97 56.31 1sg1 s LYS 50 Cb -0.10 -2.76 -0.02 0.00 -1.51 0.00 0.00 37.83 33.45 1sg1 s LYS 50 CO 0.04 0.33 0.55 -0.65 -0.36 0.00 0.00 175.35 175.26 1sg1 s GLN 51 N -2.25 3.95 0.04 4.03 -0.21 -1.26 -4.94 119.66 119.03 1sg1 s GLN 51 Ca 0.46 0.24 0.08 0.00 0.02 0.00 0.00 55.36 56.17 1sg1 s GLN 51 Cb -0.15 -3.70 -0.03 0.00 1.00 0.00 0.00 33.01 30.14 1sg1 s GLN 51 CO 0.20 -0.46 -0.24 0.71 -2.12 0.00 0.00 175.29 173.38 1sg1 s TYR 52 N 2.41 2.13 -0.05 0.91 2.02 -1.26 -4.66 117.35 118.84 1sg1 s TYR 52 Ca 0.22 -0.40 -0.00 0.00 -0.37 0.00 0.00 57.07 56.52 1sg1 s TYR 52 Cb -0.15 -1.28 0.03 0.00 -0.40 0.00 0.00 41.96 40.16 1sg1 s TYR 52 CO 0.10 0.11 -0.01 -0.06 -1.57 0.00 0.00 175.55 174.13 1sg1 s PHE 53 N -0.79 0.54 -0.55 2.71 0.08 -0.59 -4.99 117.98 114.38 1sg1 s PHE 53 Ca 0.10 -0.09 -0.24 0.00 0.12 0.00 0.00 56.93 56.81 1sg1 s PHE 53 Cb -0.09 -0.63 0.04 0.00 -0.57 0.00 0.00 43.02 41.77 1sg1 s PHE 53 CO 0.02 -0.23 0.96 0.12 -0.10 0.00 0.00 175.22 176.00 1sg1 s PHE 54 N 1.45 2.78 -0.16 0.36 5.36 -1.26 -0.06 117.98 126.45 1sg1 s PHE 54 Ca -0.03 0.02 -0.06 0.00 -0.96 0.00 0.00 56.93 55.89 1sg1 s PHE 54 Cb -0.13 -4.11 -0.04 0.00 -0.34 0.00 0.00 43.02 38.40 1sg1 s PHE 54 CO -0.03 -1.38 0.04 -2.00 -1.46 0.00 0.00 175.22 170.40 1sg1 s GLU 55 N 4.04 3.75 -0.09 10.12 2.12 -0.38 -4.80 118.70 133.46 1sg1 s GLU 55 Ca 0.31 -0.36 0.02 0.00 0.36 0.00 0.00 54.97 55.30 1sg1 s GLU 55 Cb -0.12 -3.11 0.02 0.00 0.26 0.00 0.00 34.13 31.18 1sg1 s GLU 55 CO 0.20 0.37 -0.13 0.99 -0.54 0.00 0.00 175.26 176.15 1sg1 s THR 56 N 0.08 1.29 0.38 -1.70 2.01 0.16 -0.77 115.64 117.10 1sg1 s THR 56 Ca 0.04 -0.52 0.04 0.00 0.31 0.00 0.00 61.69 61.55 1sg1 s THR 56 Cb -0.12 -1.20 -0.04 0.00 0.01 0.00 0.00 72.50 71.15 1sg1 s THR 56 CO 0.01 0.40 0.09 -0.54 -0.69 0.00 0.00 174.62 173.89 1sg1 s LYS 57 N 0.99 1.84 0.08 4.92 1.02 -0.77 -3.12 119.74 124.71 1sg1 s LYS 57 Ca -0.08 -2.09 -0.00 0.00 0.02 0.00 0.00 55.97 53.82 1sg1 s LYS 57 Cb -0.15 -0.81 0.02 0.00 -0.52 0.00 0.00 37.83 36.37 1sg1 s LYS 57 CO -0.01 -0.35 0.11 0.00 -0.92 0.00 0.00 175.35 174.19 1sg1 n ARG 59 N -1.22 1.04 -1.95 0.00 1.74 -1.18 -4.72 116.66 110.37 1sg1 n ARG 59 Ca 0.02 -2.73 -0.03 0.00 -0.77 0.00 0.00 57.85 54.34 1sg1 n ARG 59 Cb 0.06 -1.24 0.01 0.00 -1.02 0.00 0.00 32.46 30.28 1sg1 n ARG 59 CO 0.00 0.00 0.00 -3.47 -1.52 0.00 0.00 177.63 172.64 1sg1 n ASP 60 N 0.15 -0.75 0.00 0.55 2.03 -1.26 -4.91 116.55 112.37 1sg1 n ASP 60 Ca 0.13 -1.51 0.00 0.00 0.52 0.00 0.00 54.79 53.94 1sg1 n ASP 60 Cb 0.72 1.24 0.00 0.00 -0.72 0.00 0.00 41.12 42.36 1sg1 n ASP 60 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1sg1 n GLY 67 N -0.18 2.60 3.87 0.27 0.00 -1.26 -4.58 105.19 105.90 1sg1 n GLY 67 Ca -0.03 -0.23 -0.30 0.00 0.00 0.00 0.00 46.02 45.46 1sg1 n GLY 67 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1sg1 s ARG 69 N -4.30 3.37 0.00 0.00 3.52 -0.09 -4.57 118.95 116.88 1sg1 s ARG 69 Ca 0.53 -0.67 0.00 0.00 -0.13 0.00 0.00 55.73 55.47 1sg1 s ARG 69 Cb -0.10 -2.77 0.00 0.00 -1.56 0.00 0.00 34.95 30.52 1sg1 s ARG 69 CO 0.38 0.05 0.00 0.41 -0.81 0.00 0.00 175.30 175.32 1sg1 n GLY 70 N 4.03 0.62 3.75 8.12 0.00 -1.26 -4.55 105.19 115.91 1sg1 n GLY 70 Ca -0.18 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.44 1sg1 n GLY 70 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 1sg1 s ILE 71 N -2.40 4.00 -0.79 -0.61 -1.16 -1.26 -4.95 121.20 114.02 1sg1 s ILE 71 Ca 0.00 1.98 -0.25 0.00 -0.51 0.00 0.00 60.65 61.87 1sg1 s ILE 71 Cb 0.00 -4.26 -0.03 0.00 0.61 0.00 0.00 42.46 38.78 1sg1 s ILE 71 CO 0.00 0.46 1.84 -0.62 -2.81 0.00 0.00 174.94 173.81 1sg1 s ASP 72 N -1.03 5.34 0.42 4.50 3.68 -1.26 -4.83 116.67 123.49 1sg1 s ASP 72 Ca 0.42 -0.32 0.09 0.00 2.13 0.00 0.00 52.55 54.87 1sg1 s ASP 72 Cb -0.27 -2.55 0.90 0.00 -1.45 0.00 0.00 42.92 39.55 1sg1 s ASP 72 CO 0.33 -2.47 2.03 0.28 0.13 0.00 0.00 175.17 175.47 1sg1 h SER 73 N 12.55 0.32 0.01 -0.34 0.02 -1.93 -1.86 113.55 122.32 1sg1 h SER 73 Ca -0.05 -0.03 0.00 0.00 -0.84 0.00 0.00 61.79 60.87 1sg1 h SER 73 Cb 1.07 -0.08 0.00 0.00 0.14 0.00 0.00 62.40 63.53 1sg1 h SER 73 CO 1.23 0.30 0.00 1.17 -1.14 0.00 0.00 176.83 178.39 1sg1 n LYS 74 N -4.43 0.09 0.00 3.45 4.81 -1.26 -3.64 118.16 117.18 1sg1 n LYS 74 Ca 0.01 0.06 0.00 0.00 -0.87 0.00 0.00 58.31 57.51 1sg1 n LYS 74 Cb 0.13 -1.50 0.00 0.00 0.02 0.00 0.00 35.03 33.68 1sg1 n LYS 74 CO 0.00 0.00 0.00 0.72 1.17 0.00 0.00 177.40 179.29 1sg1 n HIS 75 N -1.07 0.00 -4.33 5.64 8.25 -0.87 -5.05 115.22 117.79 1sg1 n HIS 75 Ca 0.02 0.00 -0.22 0.00 -0.26 0.00 0.00 57.72 57.26 1sg1 n HIS 75 Cb 0.02 0.00 -0.11 0.00 1.12 0.00 0.00 29.99 31.01 1sg1 n HIS 75 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 1sg1 s TRP 76 N -1.07 1.84 0.11 4.41 0.52 -0.76 -1.67 118.94 122.33 1sg1 s TRP 76 Ca 0.00 -0.46 -0.02 0.00 0.02 0.00 0.00 56.10 55.64 1sg1 s TRP 76 Cb 0.00 -0.93 -0.05 0.00 -1.15 0.00 0.00 33.47 31.34 1sg1 s TRP 76 CO 0.00 0.33 0.30 -0.80 0.02 0.00 0.00 176.95 176.79 1sg1 s ASN 77 N -2.58 6.42 -0.05 2.95 0.01 0.26 -4.38 114.94 117.57 1sg1 s ASN 77 Ca 0.15 0.43 -0.30 0.00 -0.71 0.00 0.00 52.86 52.43 1sg1 s ASN 77 Cb -0.06 -2.02 0.07 0.00 0.41 0.00 0.00 41.25 39.64 1sg1 s ASN 77 CO 0.07 0.10 0.66 -0.94 -1.51 0.00 0.00 177.10 175.47 1sg1 s SER 78 N -2.51 -0.63 0.11 -1.22 1.04 -1.26 -1.48 113.70 107.75 1sg1 s SER 78 Ca 0.38 0.69 -0.12 0.00 0.48 0.00 0.00 55.95 57.38 1sg1 s SER 78 Cb -0.12 0.53 0.01 0.00 0.10 0.00 0.00 66.02 66.54 1sg1 s SER 78 CO 0.26 -0.60 0.29 -0.72 0.98 0.00 0.00 173.24 173.46 1sg1 s TYR 79 N -1.18 0.04 -0.05 5.02 1.13 -1.22 -4.48 117.35 116.61 1sg1 s TYR 79 Ca -0.11 -0.42 -0.16 0.00 -1.41 0.00 0.00 57.07 54.97 1sg1 s TYR 79 Cb -0.00 0.07 -0.05 0.00 -1.10 0.00 0.00 41.96 40.88 1sg1 s TYR 79 CO 0.10 -0.63 0.42 0.00 -2.51 0.00 0.00 175.55 172.92 1sg1 s THR 81 N -0.36 1.23 -0.29 0.00 2.01 0.40 -4.84 115.64 113.79 1sg1 s THR 81 Ca 0.24 -0.84 -0.12 0.00 0.31 0.00 0.00 61.69 61.27 1sg1 s THR 81 Cb -0.16 -1.06 -0.04 0.00 0.01 0.00 0.00 72.50 71.25 1sg1 s THR 81 CO 0.11 0.20 0.23 0.28 -0.69 0.00 0.00 174.62 174.76 1sg1 s THR 82 N -0.59 5.28 0.77 -0.82 -1.32 -1.26 0.45 115.64 118.16 1sg1 s THR 82 Ca 0.05 0.15 -0.06 0.00 -1.21 0.00 0.00 61.69 60.62 1sg1 s THR 82 Cb -0.07 -3.60 0.12 0.00 -1.51 0.00 0.00 72.50 67.44 1sg1 s THR 82 CO 0.00 0.17 1.08 0.42 -2.21 0.00 0.00 174.62 174.09 1sg1 s THR 83 N 1.81 2.16 0.06 5.08 -4.23 -0.12 -4.93 115.64 115.47 1sg1 s THR 83 Ca 0.08 -0.35 -0.10 0.00 -1.18 0.00 0.00 61.69 60.14 1sg1 s THR 83 Cb -0.16 -2.82 0.01 0.00 1.34 0.00 0.00 72.50 70.87 1sg1 s THR 83 CO 0.11 0.00 0.22 -1.38 -0.54 0.00 0.00 174.62 173.03 1sg1 s HIS 84 N -3.36 0.04 0.00 3.99 -3.43 -1.26 -1.71 115.29 109.56 1sg1 s HIS 84 Ca 0.66 -0.30 0.00 0.00 -0.80 0.00 0.00 55.06 54.62 1sg1 s HIS 84 Cb -0.07 -0.01 0.00 0.00 -1.43 0.00 0.00 32.58 31.08 1sg1 s HIS 84 CO 0.46 -0.48 0.00 -2.37 -2.00 0.00 0.00 174.74 170.35 1sg1 n THR 85 N 0.45 0.00 -3.64 -5.38 5.66 -0.50 -4.87 114.28 105.99 1sg1 n THR 85 Ca -0.18 0.00 -0.19 0.00 -3.05 0.00 0.00 64.05 60.63 1sg1 n THR 85 Cb 0.60 -0.73 -0.16 0.00 -1.55 0.00 0.00 70.33 68.49 1sg1 n THR 85 CO 0.00 0.00 0.00 -0.36 -3.05 0.00 0.00 175.07 171.66 1sg1 s PHE 86 N 1.28 -0.06 0.03 1.09 0.08 -1.26 -2.50 117.98 116.63 1sg1 s PHE 86 Ca 0.00 0.33 0.05 0.00 0.12 0.00 0.00 56.93 57.43 1sg1 s PHE 86 Cb 0.00 -0.40 -0.03 0.00 -0.57 0.00 0.00 43.02 42.02 1sg1 s PHE 86 CO 0.00 -0.31 -0.12 0.08 -0.10 0.00 0.00 175.22 174.77 1sg1 s VAL 87 N 2.24 3.26 -0.15 -0.44 1.01 -1.02 -4.91 120.40 120.38 1sg1 s VAL 87 Ca 0.04 -0.99 -0.25 0.00 0.00 0.00 0.00 61.98 60.78 1sg1 s VAL 87 Cb -0.13 -2.41 -0.02 0.00 0.00 0.00 0.00 36.38 33.82 1sg1 s VAL 87 CO -0.06 0.35 0.81 -0.75 0.00 0.00 0.00 175.10 175.44 1sg1 s LYS 88 N -1.49 4.31 0.12 2.72 2.20 -1.26 -0.65 119.74 125.69 1sg1 s LYS 88 Ca 0.16 0.98 -0.04 0.00 -0.36 0.00 0.00 55.97 56.71 1sg1 s LYS 88 Cb -0.11 -3.56 -0.03 0.00 -1.51 0.00 0.00 37.83 32.63 1sg1 s LYS 88 CO 0.07 -0.27 0.12 0.00 -0.36 0.00 0.00 175.35 174.92 1sg1 s ALA 89 N 1.94 0.38 -0.42 3.13 0.00 0.03 -4.94 121.76 121.89 1sg1 s ALA 89 Ca 0.38 -1.12 -0.23 0.00 0.00 0.00 0.00 51.96 50.98 1sg1 s ALA 89 Cb -0.17 0.69 0.02 0.00 0.00 0.00 0.00 23.12 23.66 1sg1 s ALA 89 CO 0.13 -0.51 0.79 -1.17 0.00 0.00 0.00 175.76 175.00 1sg1 s LEU 90 N -2.97 4.19 -0.05 0.00 2.96 -1.26 -1.69 118.68 119.85 1sg1 s LEU 90 Ca 0.16 0.07 0.04 0.00 -0.22 0.00 0.00 54.13 54.19 1sg1 s LEU 90 Cb 0.06 -2.99 -0.00 0.00 0.50 0.00 0.00 46.19 43.76 1sg1 s LEU 90 CO -0.03 -0.85 -0.19 0.42 -1.32 0.00 0.00 176.35 174.39 1sg1 s THR 91 N 3.23 1.57 -0.20 3.68 -4.23 -0.79 -1.62 115.64 117.28 1sg1 s THR 91 Ca 0.31 -0.78 -0.22 0.00 -1.18 0.00 0.00 61.69 59.82 1sg1 s THR 91 Cb -0.12 -1.35 -0.02 0.00 1.34 0.00 0.00 72.50 72.34 1sg1 s THR 91 CO 0.21 0.45 0.69 -0.32 -0.54 0.00 0.00 174.62 175.11 1sg1 s MET 92 N 0.12 4.22 -0.13 3.99 1.75 0.42 -2.70 119.30 126.97 1sg1 s MET 92 Ca -0.07 0.73 -0.09 0.00 -1.25 0.00 0.00 55.69 55.01 1sg1 s MET 92 Cb -0.13 -3.59 -0.26 0.00 2.84 0.00 0.00 34.83 33.69 1sg1 s MET 92 CO 0.03 -0.30 0.37 0.22 -0.65 0.00 0.00 175.02 174.69 1sg1 h ASP 93 N 7.51 0.38 0.00 1.11 3.58 -1.83 -2.39 116.42 124.77 1sg1 h ASP 93 Ca -0.30 -0.90 0.00 0.00 0.42 0.00 0.00 57.03 56.26 1sg1 h ASP 93 Cb 1.13 -0.12 0.00 0.00 1.72 0.00 0.00 39.33 42.06 1sg1 h ASP 93 CO 0.80 1.81 0.00 0.61 -2.88 0.00 0.00 179.24 179.57 1sg1 n GLY 94 N 1.91 0.26 0.00 -0.78 0.00 -1.26 -4.84 105.19 100.48 1sg1 n GLY 94 Ca -0.31 0.15 0.00 0.00 0.00 0.00 0.00 46.02 45.86 1sg1 n GLY 94 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1sg1 n LYS 95 N 0.00 0.00 -3.45 1.61 2.85 -1.26 -4.98 118.16 112.93 1sg1 n LYS 95 Ca 0.00 0.00 -0.20 0.00 -1.05 0.00 0.00 58.31 57.06 1sg1 n LYS 95 Cb 0.00 0.00 -0.02 0.00 -0.65 0.00 0.00 35.03 34.36 1sg1 n LYS 95 CO 0.00 0.00 0.00 -0.65 -0.05 0.00 0.00 177.40 176.70 1sg1 s GLN 96 N 0.00 2.73 0.23 -1.58 -0.21 -1.26 -5.09 119.66 114.48 1sg1 s GLN 96 Ca 0.00 -1.34 -0.30 0.00 0.02 0.00 0.00 55.36 53.74 1sg1 s GLN 96 Cb 0.00 -2.56 -0.09 0.00 1.00 0.00 0.00 33.01 31.37 1sg1 s GLN 96 CO 0.00 -0.12 0.96 0.00 -2.12 0.00 0.00 175.29 174.01 1sg1 s ALA 97 N -2.37 3.34 0.06 6.09 0.00 -1.26 -3.91 121.76 123.71 1sg1 s ALA 97 Ca 0.48 0.64 -0.06 0.00 0.00 0.00 0.00 51.96 53.02 1sg1 s ALA 97 Cb -0.06 -3.23 -0.01 0.00 0.00 0.00 0.00 23.12 19.81 1sg1 s ALA 97 CO 0.29 0.15 0.11 0.00 0.00 0.00 0.00 175.76 176.31 1sg1 s ALA 98 N -1.04 -0.01 -0.35 0.00 0.00 -1.10 -4.99 121.76 114.28 1sg1 s ALA 98 Ca 0.42 -0.73 -0.18 0.00 0.00 0.00 0.00 51.96 51.46 1sg1 s ALA 98 Cb -0.26 0.36 -0.00 0.00 0.00 0.00 0.00 23.12 23.21 1sg1 s ALA 98 CO 0.33 -0.42 0.53 -1.58 0.00 0.00 0.00 175.76 174.62 1sg1 s TRP 99 N -3.48 3.18 0.07 0.00 0.52 -1.26 -1.88 118.94 116.08 1sg1 s TRP 99 Ca 0.02 0.22 -0.01 0.00 0.02 0.00 0.00 56.10 56.35 1sg1 s TRP 99 Cb 0.04 -2.94 -0.04 0.00 -1.15 0.00 0.00 33.47 29.37 1sg1 s TRP 99 CO -0.09 -0.54 -0.02 -0.98 0.02 0.00 0.00 176.95 175.34 1sg1 s ARG 100 N 2.43 0.67 -0.22 4.98 1.70 -0.68 -4.92 118.95 122.91 1sg1 s ARG 100 Ca 0.19 -1.26 -0.27 0.00 -0.47 0.00 0.00 55.73 53.92 1sg1 s ARG 100 Cb -0.15 0.19 0.00 0.00 -0.57 0.00 0.00 34.95 34.42 1sg1 s ARG 100 CO 0.13 -0.13 0.95 -0.06 -1.08 0.00 0.00 175.30 175.11 1sg1 s PHE 101 N -3.92 3.35 0.37 5.89 0.08 -1.26 -0.79 117.98 121.71 1sg1 s PHE 101 Ca 0.10 1.35 0.07 0.00 0.12 0.00 0.00 56.93 58.57 1sg1 s PHE 101 Cb 0.08 -3.17 -0.00 0.00 -0.57 0.00 0.00 43.02 39.36 1sg1 s PHE 101 CO -0.08 -0.41 0.51 0.96 -0.10 0.00 0.00 175.22 176.10 1sg1 s ILE 102 N 2.88 3.59 -0.07 0.64 -4.36 0.18 -1.06 121.20 123.00 1sg1 s ILE 102 Ca 0.41 -1.00 -0.18 0.00 -0.26 0.00 0.00 60.65 59.61 1sg1 s ILE 102 Cb -0.16 -3.23 -0.05 0.00 1.25 0.00 0.00 42.46 40.28 1sg1 s ILE 102 CO 0.08 -0.09 0.49 -0.60 0.24 0.00 0.00 174.94 175.07 1sg1 s ARG 103 N -4.25 4.27 -0.10 0.37 3.52 -0.89 -2.43 118.95 119.45 1sg1 s ARG 103 Ca 0.49 0.51 -0.01 0.00 -0.13 0.00 0.00 55.73 56.59 1sg1 s ARG 103 Cb -0.10 -3.38 0.03 0.00 -1.56 0.00 0.00 34.95 29.95 1sg1 s ARG 103 CO 0.32 0.30 -0.02 0.42 -0.81 0.00 0.00 175.30 175.51 1sg1 s ILE 104 N 0.15 0.59 -0.04 4.11 -1.09 -1.04 -4.71 121.20 119.16 1sg1 s ILE 104 Ca 0.27 -0.07 -0.35 0.00 -2.23 0.00 0.00 60.65 58.27 1sg1 s ILE 104 Cb -0.16 -0.74 -0.13 0.00 -1.58 0.00 0.00 42.46 39.85 1sg1 s ILE 104 CO 0.12 0.25 1.74 0.47 -1.23 0.00 0.00 174.94 176.29 1sg1 n ASP 105 N 5.08 3.05 0.00 3.58 10.43 -1.26 -1.41 116.55 136.01 1sg1 n ASP 105 Ca -0.09 1.03 0.00 0.00 2.57 0.00 0.00 54.79 58.30 1sg1 n ASP 105 Cb 0.50 -1.33 0.00 0.00 1.84 0.00 0.00 41.12 42.12 1sg1 n ASP 105 CO 0.00 0.00 0.00 1.07 -1.07 0.00 0.00 177.20 177.20 1sg1 n THR 106 N 4.42 0.00 -3.76 -3.53 5.66 -0.69 0.41 114.28 116.79 1sg1 n THR 106 Ca 0.21 -0.11 -0.00 0.00 -3.05 0.00 0.00 64.05 61.11 1sg1 n THR 106 Cb 0.26 0.55 0.00 0.00 -1.55 0.00 0.00 70.33 69.59 1sg1 n THR 106 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1sg1 s ALA 107 N -1.21 -2.06 -0.17 1.79 0.00 -1.20 -4.64 121.76 114.28 1sg1 s ALA 107 Ca 0.00 0.29 -0.00 0.00 0.00 0.00 0.00 51.96 52.24 1sg1 s ALA 107 Cb 0.00 0.58 0.04 0.00 0.00 0.00 0.00 23.12 23.74 1sg1 s ALA 107 CO 0.00 -1.07 -0.07 0.00 0.00 0.00 0.00 175.76 174.62 1sg1 s VAL 109 N 1.59 2.66 0.03 0.00 -7.23 0.17 -4.72 120.40 112.91 1sg1 s VAL 109 Ca 0.01 -1.73 -0.26 0.00 -1.81 0.00 0.00 61.98 58.18 1sg1 s VAL 109 Cb -0.15 -2.25 -0.05 0.00 0.56 0.00 0.00 36.38 34.49 1sg1 s VAL 109 CO -0.08 -0.01 0.82 0.00 -0.31 0.00 0.00 175.10 175.52 1sg1 s VAL 111 N 0.25 4.00 0.10 0.00 1.01 -0.74 -4.95 120.40 120.07 1sg1 s VAL 111 Ca 0.42 -0.32 -0.05 0.00 0.00 0.00 0.00 61.98 62.03 1sg1 s VAL 111 Cb -0.21 -2.76 -0.05 0.00 0.00 0.00 0.00 36.38 33.36 1sg1 s VAL 111 CO 0.24 0.49 0.34 -0.76 0.00 0.00 0.00 175.10 175.41 1sg1 s LEU 112 N 0.39 4.30 -0.21 3.92 1.02 -1.26 -3.38 118.68 123.47 1sg1 s LEU 112 Ca -0.03 0.58 -0.07 0.00 0.02 0.00 0.00 54.13 54.63 1sg1 s LEU 112 Cb -0.14 -3.12 0.09 0.00 0.02 0.00 0.00 46.19 43.04 1sg1 s LEU 112 CO 0.03 0.11 0.44 -0.55 0.02 0.00 0.00 176.35 176.40 1sg1 s SER 113 N -2.22 -0.36 -0.12 2.29 0.15 -0.55 -4.98 113.70 107.92 1sg1 s SER 113 Ca 0.37 1.04 -0.34 0.00 0.70 0.00 0.00 55.95 57.73 1sg1 s SER 113 Cb -0.13 1.40 -0.11 0.00 -1.71 0.00 0.00 66.02 65.47 1sg1 s SER 113 CO 0.23 -0.23 1.93 0.54 1.20 0.00 0.00 173.24 176.91 1sg1 n ARG 114 N 5.32 2.09 -3.97 5.44 1.74 -1.26 0.89 116.66 126.91 1sg1 n ARG 114 Ca -0.10 0.75 -0.31 0.00 -0.77 0.00 0.00 57.85 57.42 1sg1 n ARG 114 Cb 0.50 -2.67 -0.05 0.00 -1.02 0.00 0.00 32.46 29.22 1sg1 n ARG 114 CO 0.00 0.00 0.00 0.21 -1.52 0.00 0.00 177.63 176.32 1sg1 s LYS 115 N 4.42 3.25 0.00 5.56 2.20 -0.67 -4.76 119.74 129.74 1sg1 s LYS 115 Ca 0.95 -0.53 0.00 0.00 -0.36 0.00 0.00 55.97 56.03 1sg1 s LYS 115 Cb -0.68 -2.93 0.00 0.00 -1.51 0.00 0.00 37.83 32.71 1sg1 s LYS 115 CO 0.51 0.59 0.00 0.00 -0.36 0.00 0.00 175.35 176.09