#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2vub n GLN 2 N 0.00 2.27 -0.95 2.12 7.27 -1.26 -2.48 117.38 124.36 2vub n GLN 2 Ca 0.00 0.81 0.00 0.00 0.07 0.00 0.00 57.00 57.88 2vub n GLN 2 Cb 0.00 -2.50 0.00 0.00 2.41 0.00 0.00 30.24 30.15 2vub n GLN 2 CO 0.00 0.00 0.00 1.19 0.07 0.00 0.00 177.06 178.32 2vub n PHE 3 N 1.75 0.00 -3.61 3.69 3.72 0.99 -4.87 117.46 119.12 2vub n PHE 3 Ca 0.09 0.00 -0.34 0.00 -0.05 0.00 0.00 57.45 57.15 2vub n PHE 3 Cb 0.34 -0.64 -0.05 0.00 -0.94 0.00 0.00 39.48 38.19 2vub n PHE 3 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 2vub s LYS 4 N -0.59 3.72 -0.15 -1.08 3.01 -1.03 0.40 119.74 124.01 2vub s LYS 4 Ca 0.00 0.11 -0.06 0.00 -1.01 0.00 0.00 55.97 55.01 2vub s LYS 4 Cb 0.00 -2.99 -0.04 0.00 -1.01 0.00 0.00 37.83 33.79 2vub s LYS 4 CO 0.00 0.56 0.05 0.14 0.51 0.00 0.00 175.35 176.61 2vub s VAL 5 N -1.41 4.71 0.31 3.17 -7.23 -0.26 -1.32 120.40 118.37 2vub s VAL 5 Ca 0.33 -0.07 0.04 0.00 -1.81 0.00 0.00 61.98 60.47 2vub s VAL 5 Cb -0.14 -3.08 -0.06 0.00 0.56 0.00 0.00 36.38 33.66 2vub s VAL 5 CO 0.18 0.51 0.03 -0.31 -0.31 0.00 0.00 175.10 175.20 2vub s TYR 6 N -0.03 1.94 0.36 2.82 1.51 -0.35 -0.55 117.35 123.04 2vub s TYR 6 Ca 0.06 -0.89 0.02 0.00 -1.01 0.00 0.00 57.07 55.25 2vub s TYR 6 Cb -0.12 -1.23 0.02 0.00 -0.11 0.00 0.00 41.96 40.52 2vub s TYR 6 CO 0.01 0.08 0.20 0.25 -1.11 0.00 0.00 175.55 174.98 2vub n THR 7 N -0.65 0.00 -0.13 -0.71 -2.24 -1.09 -2.29 114.28 107.18 2vub n THR 7 Ca -0.03 -1.50 -0.28 0.00 -2.27 0.00 0.00 64.05 59.97 2vub n THR 7 Cb 0.66 -0.05 -0.10 0.00 -2.10 0.00 0.00 70.33 68.74 2vub n THR 7 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 2vub n TYR 8 N -1.22 0.22 -2.70 4.78 4.02 -1.26 0.26 117.16 121.25 2vub n TYR 8 Ca -0.05 0.09 -0.42 0.00 -0.01 0.00 0.00 57.90 57.51 2vub n TYR 8 Cb 0.42 -1.02 0.01 0.00 -0.02 0.00 0.00 39.34 38.73 2vub n TYR 8 CO 0.00 0.00 0.00 0.98 -1.01 0.00 0.00 176.86 176.83 2vub n TYR 14 N -4.28 2.50 -3.36 -0.72 9.36 -1.26 -2.59 117.16 116.81 2vub n TYR 14 Ca -0.50 -2.63 -0.38 0.00 3.32 0.00 0.00 57.90 57.71 2vub n TYR 14 Cb 0.85 -1.43 -0.06 0.00 -0.63 0.00 0.00 39.34 38.07 2vub n TYR 14 CO 0.00 0.00 0.00 1.03 0.22 0.00 0.00 176.86 178.11 2vub s ARG 15 N -2.37 4.09 0.08 2.98 0.52 -1.26 -5.09 118.95 117.90 2vub s ARG 15 Ca 0.36 0.61 0.07 0.00 -0.52 0.00 0.00 55.73 56.25 2vub s ARG 15 Cb 0.10 -3.21 -0.04 0.00 0.52 0.00 0.00 34.95 32.33 2vub s ARG 15 CO 0.02 0.64 -0.13 -0.51 0.02 0.00 0.00 175.30 175.34 2vub s LEU 16 N -1.18 2.90 -0.10 2.53 1.02 -1.26 -4.27 118.68 118.32 2vub s LEU 16 Ca 0.28 -0.41 -0.22 0.00 0.02 0.00 0.00 54.13 53.80 2vub s LEU 16 Cb -0.18 -1.71 0.05 0.00 0.02 0.00 0.00 46.19 44.37 2vub s LEU 16 CO 0.17 0.20 0.53 0.72 0.02 0.00 0.00 176.35 178.00 2vub s PHE 17 N -1.12 -0.51 -0.19 0.29 -0.12 -0.97 -1.42 117.98 113.94 2vub s PHE 17 Ca 0.19 1.03 -0.09 0.00 -0.05 0.00 0.00 56.93 58.01 2vub s PHE 17 Cb -0.11 0.25 -0.05 0.00 -0.63 0.00 0.00 43.02 42.49 2vub s PHE 17 CO 0.11 -0.43 0.10 0.08 -0.05 0.00 0.00 175.22 175.02 2vub s VAL 18 N -0.69 5.12 -0.17 -2.49 1.01 0.23 -1.22 120.40 122.20 2vub s VAL 18 Ca -0.08 0.09 -0.29 0.00 0.00 0.00 0.00 61.98 61.70 2vub s VAL 18 Cb -0.03 -3.32 -0.01 0.00 0.00 0.00 0.00 36.38 33.02 2vub s VAL 18 CO 0.05 0.45 1.16 -0.62 0.00 0.00 0.00 175.10 176.14 2vub s ASP 19 N 0.35 7.03 0.00 3.32 -1.08 -0.44 -0.87 116.67 124.98 2vub s ASP 19 Ca 0.06 1.59 0.03 0.00 -0.52 0.00 0.00 52.55 53.71 2vub s ASP 19 Cb -0.12 -2.54 0.07 0.00 -1.46 0.00 0.00 42.92 38.87 2vub s ASP 19 CO -0.01 -0.68 0.97 1.33 0.52 0.00 0.00 175.17 177.30 2vub n VAL 20 N 5.19 0.80 -2.97 1.11 0.24 -0.35 -0.01 118.33 122.34 2vub n VAL 20 Ca 0.12 -0.90 -0.34 0.00 -2.04 0.00 0.00 64.34 61.19 2vub n VAL 20 Cb 0.46 0.61 -0.06 0.00 -1.47 0.00 0.00 33.84 33.38 2vub n VAL 20 CO 0.00 0.00 0.00 -1.58 -2.14 0.00 0.00 176.83 173.11 2vub s GLN 21 N -0.85 4.22 0.55 7.34 0.74 -1.21 -4.93 119.66 125.52 2vub s GLN 21 Ca 0.06 0.96 -0.22 0.00 0.05 0.00 0.00 55.36 56.21 2vub s GLN 21 Cb 0.03 -2.50 -0.05 0.00 1.10 0.00 0.00 33.01 31.59 2vub s GLN 21 CO 0.04 0.17 1.33 0.45 -0.55 0.00 0.00 175.29 176.73 2vub s SER 22 N -2.01 5.30 0.00 6.67 0.15 -1.26 -4.18 113.70 118.36 2vub s SER 22 Ca 0.54 2.71 0.25 0.00 0.70 0.00 0.00 55.95 60.14 2vub s SER 22 Cb -0.12 -2.63 1.15 0.00 -1.71 0.00 0.00 66.02 62.71 2vub s SER 22 CO 0.18 -1.54 1.81 0.47 1.20 0.00 0.00 173.24 175.35 2vub n ASP 23 N -1.05 0.00 0.13 5.45 8.00 -1.26 -2.69 116.55 125.13 2vub n ASP 23 Ca 0.11 0.21 0.07 0.00 0.71 0.00 0.00 54.79 55.88 2vub n ASP 23 Cb 0.46 -0.39 0.04 0.00 -0.02 0.00 0.00 41.12 41.20 2vub n ASP 23 CO 0.00 0.00 0.00 0.40 -0.39 0.00 0.00 177.20 177.21 2vub h ILE 24 N 0.00 0.36 -2.06 0.53 5.03 -2.05 -3.40 117.51 115.92 2vub h ILE 24 Ca 0.00 -1.56 -0.68 0.00 -0.12 0.00 0.00 64.86 62.50 2vub h ILE 24 Cb 0.33 2.02 -0.16 0.00 -3.03 0.00 0.00 36.82 35.98 2vub h ILE 24 CO 0.00 0.20 1.12 -0.63 -0.68 0.00 0.00 178.15 178.16 2vub s ILE 25 N -3.12 4.62 -0.18 -0.67 -1.09 -1.10 -4.80 121.20 114.88 2vub s ILE 25 Ca 0.02 -1.67 0.07 0.00 -2.23 0.00 0.00 60.65 56.85 2vub s ILE 25 Cb 0.08 -4.87 -0.22 0.00 -1.58 0.00 0.00 42.46 35.86 2vub s ILE 25 CO 0.75 -1.63 0.14 -0.67 -1.23 0.00 0.00 174.94 172.30 2vub n ASP 26 N 6.85 1.18 -0.07 3.58 2.03 -1.26 -4.66 116.55 124.20 2vub n ASP 26 Ca 0.29 0.07 -0.08 0.00 0.52 0.00 0.00 54.79 55.60 2vub n ASP 26 Cb 0.48 0.01 0.09 0.00 -0.72 0.00 0.00 41.12 40.99 2vub n ASP 26 CO 0.00 0.00 0.00 0.74 -1.92 0.00 0.00 177.20 176.02 2vub h THR 27 N 0.01 1.27 -3.24 5.18 2.02 -1.98 -3.45 112.91 112.73 2vub h THR 27 Ca -0.49 -1.36 -0.57 0.00 0.77 0.00 0.00 66.41 64.76 2vub h THR 27 Cb 2.06 1.26 0.10 0.00 -1.74 0.00 0.00 68.15 69.83 2vub h THR 27 CO 0.01 0.45 0.57 -2.65 0.37 0.00 0.00 175.52 174.27 2vub n PRO 28 N -4.10 2.18 -0.10 6.66 -0.02 -1.26 -4.86 135.00 133.49 2vub n PRO 28 Ca -0.00 0.77 0.01 0.00 -2.02 0.00 0.00 63.50 62.26 2vub n PRO 28 Cb 0.44 -2.39 0.05 0.00 -0.02 0.00 0.00 33.50 31.58 2vub n PRO 28 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2vub n GLY 29 N 1.09 1.61 2.95 -1.23 0.00 -1.26 -4.81 105.19 103.53 2vub n GLY 29 Ca 0.06 -0.11 -0.12 0.00 0.00 0.00 0.00 46.02 45.86 2vub n GLY 29 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2vub s ARG 30 N -1.22 0.26 -0.04 1.61 0.52 -1.26 -2.87 118.95 115.95 2vub s ARG 30 Ca 0.06 -0.38 0.05 0.00 -0.52 0.00 0.00 55.73 54.95 2vub s ARG 30 Cb 0.05 -0.06 -0.02 0.00 0.52 0.00 0.00 34.95 35.43 2vub s ARG 30 CO 0.02 0.01 -0.19 1.03 0.02 0.00 0.00 175.30 176.19 2vub s ARG 31 N -0.82 2.37 -0.12 3.54 1.81 -0.20 -4.90 118.95 120.63 2vub s ARG 31 Ca -0.07 -0.79 -0.29 0.00 -1.72 0.00 0.00 55.73 52.86 2vub s ARG 31 Cb -0.06 -2.25 -0.01 0.00 -0.45 0.00 0.00 34.95 32.18 2vub s ARG 31 CO -0.00 0.59 1.00 -1.64 -0.68 0.00 0.00 175.30 174.57 2vub s MET 32 N -0.65 4.41 0.11 3.54 -1.94 -1.26 -1.24 119.30 122.27 2vub s MET 32 Ca 0.10 1.38 0.05 0.00 -1.71 0.00 0.00 55.69 55.51 2vub s MET 32 Cb -0.11 -3.55 -0.04 0.00 2.01 0.00 0.00 34.83 33.15 2vub s MET 32 CO 0.00 -0.34 -0.13 0.14 -0.01 0.00 0.00 175.02 174.69 2vub s VAL 33 N 2.10 1.18 -0.20 -6.03 -7.23 -0.20 -1.21 120.40 108.82 2vub s VAL 33 Ca 0.48 -1.67 0.01 0.00 -1.81 0.00 0.00 61.98 58.98 2vub s VAL 33 Cb -0.18 -1.45 0.02 0.00 0.56 0.00 0.00 36.38 35.33 2vub s VAL 33 CO 0.17 -0.46 -0.17 -0.63 -0.31 0.00 0.00 175.10 173.69 2vub s ILE 34 N -2.21 2.17 0.51 -0.62 1.01 -0.05 -1.31 121.20 120.70 2vub s ILE 34 Ca 0.07 -1.01 -0.21 0.00 0.00 0.00 0.00 60.65 59.50 2vub s ILE 34 Cb -0.04 -1.97 -0.06 0.00 0.01 0.00 0.00 42.46 40.39 2vub s ILE 34 CO 0.02 0.45 1.17 -2.16 0.00 0.00 0.00 174.94 174.42 2vub s PRO 35 N 1.28 3.49 0.01 2.79 0.04 -1.26 -0.60 135.00 140.74 2vub s PRO 35 Ca 0.03 1.76 0.00 0.00 0.04 0.00 0.00 61.00 62.83 2vub s PRO 35 Cb -0.14 -2.21 -0.04 0.00 0.04 0.00 0.00 34.50 32.15 2vub s PRO 35 CO -0.11 -0.77 0.08 -0.51 0.04 0.00 0.00 177.00 175.73 2vub s LEU 36 N -3.44 3.89 0.07 -3.56 1.43 -0.50 -0.87 118.68 115.69 2vub s LEU 36 Ca 0.69 0.13 0.04 0.00 -1.03 0.00 0.00 54.13 53.96 2vub s LEU 36 Cb -0.28 -2.31 -0.03 0.00 0.03 0.00 0.00 46.19 43.60 2vub s LEU 36 CO 0.33 0.26 -0.11 0.00 0.23 0.00 0.00 176.35 177.05 2vub s ALA 37 N -1.22 1.00 0.17 4.21 0.00 -0.46 -4.63 121.76 120.83 2vub s ALA 37 Ca 0.24 -1.00 -0.32 0.00 0.00 0.00 0.00 51.96 50.88 2vub s ALA 37 Cb -0.12 -0.02 -0.12 0.00 0.00 0.00 0.00 23.12 22.86 2vub s ALA 37 CO 0.15 0.06 1.74 0.45 0.00 0.00 0.00 175.76 178.16 2vub n SER 38 N 1.11 3.87 0.23 0.00 2.88 -1.26 0.03 113.62 120.48 2vub n SER 38 Ca -0.20 1.04 0.13 0.00 -1.33 0.00 0.00 58.87 58.52 2vub n SER 38 Cb 0.55 -1.54 0.77 0.00 -0.75 0.00 0.00 64.21 63.24 2vub n SER 38 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2vub h ALA 39 N 7.19 1.88 0.00 -1.46 0.00 -1.60 -1.69 119.26 123.59 2vub h ALA 39 Ca -0.44 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.45 2vub h ALA 39 Cb 1.22 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 19.01 2vub h ALA 39 CO 0.95 -0.14 -0.04 0.07 0.00 0.00 0.00 179.25 180.08 2vub h ARG 40 N 0.00 0.00 0.00 0.00 0.11 -1.89 -2.75 114.38 109.85 2vub h ARG 40 Ca 0.05 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.13 2vub h ARG 40 Cb 0.23 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.31 2vub h ARG 40 CO -0.00 0.04 0.00 1.28 0.10 0.00 0.00 179.97 181.39 2vub n LEU 41 N -3.23 0.59 -4.24 0.08 4.32 -0.64 -4.74 117.00 109.15 2vub n LEU 41 Ca -0.01 0.59 -0.28 0.00 -0.02 0.00 0.00 56.01 56.29 2vub n LEU 41 Cb 0.23 -0.45 -0.16 0.00 -1.62 0.00 0.00 43.42 41.42 2vub n LEU 41 CO 0.26 -0.30 -0.54 -0.76 -1.22 0.00 0.00 177.39 174.83 2vub s LEU 42 N -4.19 2.04 0.83 2.23 1.02 -1.04 -5.11 118.68 114.47 2vub s LEU 42 Ca 0.08 -0.40 -0.12 0.00 0.02 0.00 0.00 54.13 53.72 2vub s LEU 42 Cb 0.12 -1.12 0.09 0.00 0.02 0.00 0.00 46.19 45.29 2vub s LEU 42 CO 0.48 0.27 1.11 -0.94 0.02 0.00 0.00 176.35 177.29 2vub s SER 43 N -0.52 4.26 0.19 2.29 1.04 -1.26 -4.93 113.70 114.76 2vub s SER 43 Ca 0.08 1.17 0.21 0.00 0.48 0.00 0.00 55.95 57.89 2vub s SER 43 Cb -0.08 -1.85 0.88 0.00 0.10 0.00 0.00 66.02 65.07 2vub s SER 43 CO -0.01 -2.10 1.64 0.47 0.98 0.00 0.00 173.24 174.22 2vub n ASP 44 N -3.50 0.49 0.07 7.02 8.00 -1.26 -2.46 116.55 124.91 2vub n ASP 44 Ca 0.07 0.63 0.11 0.00 0.71 0.00 0.00 54.79 56.31 2vub n ASP 44 Cb 0.57 -0.73 0.45 0.00 -0.02 0.00 0.00 41.12 41.39 2vub n ASP 44 CO 0.00 0.00 0.00 0.29 -0.39 0.00 0.00 177.20 177.10 2vub n LYS 45 N -2.05 0.13 -2.74 -1.24 4.01 -1.26 -4.72 118.16 110.29 2vub n LYS 45 Ca 0.02 0.27 -0.42 0.00 -0.51 0.00 0.00 58.31 57.67 2vub n LYS 45 Cb 0.21 -1.70 -0.03 0.00 -0.51 0.00 0.00 35.03 33.00 2vub n LYS 45 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 2vub s VAL 46 N -3.14 4.81 -0.22 -0.18 1.01 -1.03 -4.96 120.40 116.68 2vub s VAL 46 Ca 0.08 1.94 -0.41 0.00 0.00 0.00 0.00 61.98 63.58 2vub s VAL 46 Cb 0.11 -4.27 -0.18 0.00 0.00 0.00 0.00 36.38 32.05 2vub s VAL 46 CO 0.42 0.01 1.52 -0.24 0.00 0.00 0.00 175.10 176.81 2vub n SER 47 N 5.10 1.54 0.02 3.32 2.88 -1.26 -4.87 113.62 120.34 2vub n SER 47 Ca 0.08 1.13 0.13 0.00 -1.33 0.00 0.00 58.87 58.88 2vub n SER 47 Cb 0.49 -1.04 0.46 0.00 -0.75 0.00 0.00 64.21 63.36 2vub n SER 47 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 2vub n ARG 48 N 3.82 0.06 -0.03 -1.46 1.74 -1.26 -1.32 116.66 118.21 2vub n ARG 48 Ca 0.25 0.03 -0.14 0.00 -0.77 0.00 0.00 57.85 57.22 2vub n ARG 48 Cb 0.08 -1.55 -0.11 0.00 -1.02 0.00 0.00 32.46 29.86 2vub n ARG 48 CO 0.00 0.00 0.00 0.93 -1.52 0.00 0.00 177.63 177.04 2vub h GLU 49 N 0.00 0.11 0.17 5.56 5.08 -1.97 -3.06 114.58 120.47 2vub h GLU 49 Ca 0.00 -0.09 -0.32 0.00 -1.00 0.00 0.00 59.36 57.95 2vub h GLU 49 Cb 0.55 0.02 0.01 0.00 0.50 0.00 0.00 28.75 29.83 2vub h GLU 49 CO 0.00 0.78 -1.49 1.25 -1.00 0.00 0.00 179.01 178.55 2vub h LEU 50 N -0.53 0.56 -6.99 1.33 5.85 -1.90 -3.33 115.31 110.32 2vub h LEU 50 Ca -0.01 -0.69 -0.62 0.00 0.84 0.00 0.00 57.88 57.41 2vub h LEU 50 Cb 0.81 -0.18 -0.42 0.00 0.37 0.00 0.00 40.66 41.23 2vub h LEU 50 CO 0.02 1.56 -0.58 -1.22 -0.34 0.00 0.00 178.44 177.88 2vub n TYR 51 N -3.57 3.28 -1.68 1.25 4.01 -0.43 -4.44 117.16 115.59 2vub n TYR 51 Ca -0.16 -4.30 -0.37 0.00 -0.16 0.00 0.00 57.90 52.91 2vub n TYR 51 Cb 1.06 -0.62 0.06 0.00 -0.31 0.00 0.00 39.34 39.53 2vub n TYR 51 CO 0.00 0.00 0.00 -2.30 -0.46 0.00 0.00 176.86 174.10 2vub n PRO 52 N 1.84 1.06 -3.95 -0.72 -0.02 -1.16 -4.34 135.00 127.71 2vub n PRO 52 Ca 0.21 0.41 -0.35 0.00 -2.02 0.00 0.00 63.50 61.75 2vub n PRO 52 Cb 0.36 -2.36 -0.12 0.00 -0.02 0.00 0.00 33.50 31.36 2vub n PRO 52 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 2vub s VAL 53 N -1.44 4.41 0.28 -1.45 1.01 -1.26 -1.13 120.40 120.83 2vub s VAL 53 Ca 0.79 -0.15 0.09 0.00 0.00 0.00 0.00 61.98 62.70 2vub s VAL 53 Cb -0.40 -3.02 -0.05 0.00 0.00 0.00 0.00 36.38 32.91 2vub s VAL 53 CO 0.44 0.40 -0.13 0.68 0.00 0.00 0.00 175.10 176.50 2vub s VAL 54 N 0.99 2.06 -0.09 2.92 -7.23 0.46 -4.95 120.40 114.56 2vub s VAL 54 Ca 0.03 -2.25 0.04 0.00 -1.81 0.00 0.00 61.98 57.99 2vub s VAL 54 Cb -0.14 -2.36 -0.01 0.00 0.56 0.00 0.00 36.38 34.43 2vub s VAL 54 CO 0.03 -0.37 -0.21 -1.00 -0.31 0.00 0.00 175.10 173.24 2vub s HIS 55 N -2.76 2.60 -0.29 2.82 3.76 -1.26 -0.66 115.29 119.50 2vub s HIS 55 Ca 0.29 -0.77 -0.01 0.00 -0.15 0.00 0.00 55.06 54.43 2vub s HIS 55 Cb -0.00 -1.70 0.09 0.00 1.11 0.00 0.00 32.58 32.08 2vub s HIS 55 CO 0.13 -0.25 0.07 0.42 -0.85 0.00 0.00 174.74 174.26 2vub s ILE 56 N 0.09 0.98 0.00 0.60 1.01 -0.94 -5.01 121.20 117.93 2vub s ILE 56 Ca -0.10 -1.34 0.00 0.00 0.00 0.00 0.00 60.65 59.21 2vub s ILE 56 Cb -0.16 -1.67 0.00 0.00 0.01 0.00 0.00 42.46 40.65 2vub s ILE 56 CO 0.06 -0.57 0.00 0.61 0.00 0.00 0.00 174.94 175.04 2vub n GLY 57 N 4.82 1.15 0.27 6.18 0.00 -1.26 -3.24 105.19 113.11 2vub n GLY 57 Ca -0.03 -0.73 0.07 0.00 0.00 0.00 0.00 46.02 45.33 2vub n GLY 57 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2vub n ASP 58 N 6.32 1.38 -4.92 1.61 9.92 -1.26 -5.00 116.55 124.60 2vub n ASP 58 Ca 0.00 -1.19 -0.26 0.00 -0.53 0.00 0.00 54.79 52.81 2vub n ASP 58 Cb 0.00 0.57 -0.01 0.00 -0.64 0.00 0.00 41.12 41.04 2vub n ASP 58 CO 0.00 0.00 0.00 -1.61 0.13 0.00 0.00 177.20 175.72 2vub s GLU 59 N -1.89 3.53 -0.08 -1.24 2.02 -1.20 -5.10 118.70 114.74 2vub s GLU 59 Ca 0.11 -0.09 0.00 0.00 0.02 0.00 0.00 54.97 55.01 2vub s GLU 59 Cb 0.12 -2.56 -0.03 0.00 0.10 0.00 0.00 34.13 31.76 2vub s GLU 59 CO 0.41 0.03 -0.06 -1.12 0.02 0.00 0.00 175.26 174.54 2vub s SER 60 N -3.93 4.70 0.06 -0.19 0.01 -1.26 -2.21 113.70 110.88 2vub s SER 60 Ca 0.43 -0.03 0.04 0.00 1.31 0.00 0.00 55.95 57.71 2vub s SER 60 Cb -0.10 -1.28 -0.03 0.00 0.21 0.00 0.00 66.02 64.83 2vub s SER 60 CO 0.38 0.34 -0.12 0.26 0.41 0.00 0.00 173.24 174.51 2vub s TRP 61 N -0.66 1.02 -0.09 2.43 0.52 0.17 -1.63 118.94 120.70 2vub s TRP 61 Ca 0.10 -0.45 -0.03 0.00 0.02 0.00 0.00 56.10 55.74 2vub s TRP 61 Cb -0.11 -0.59 -0.03 0.00 -1.15 0.00 0.00 33.47 31.58 2vub s TRP 61 CO 0.02 0.01 0.03 1.03 0.02 0.00 0.00 176.95 178.05 2vub s ARG 62 N -1.57 3.08 -0.34 4.98 1.81 0.10 -0.40 118.95 126.62 2vub s ARG 62 Ca -0.04 -0.35 -0.22 0.00 -1.72 0.00 0.00 55.73 53.39 2vub s ARG 62 Cb -0.09 -2.87 0.00 0.00 -0.45 0.00 0.00 34.95 31.53 2vub s ARG 62 CO 0.01 0.71 0.74 -1.64 -0.68 0.00 0.00 175.30 174.44 2vub s MET 63 N -0.89 3.83 -1.37 3.54 -1.94 -0.28 -1.36 119.30 120.83 2vub s MET 63 Ca 0.13 0.35 -0.12 0.00 -1.71 0.00 0.00 55.69 54.34 2vub s MET 63 Cb -0.11 -3.77 0.10 0.00 2.01 0.00 0.00 34.83 33.05 2vub s MET 63 CO 0.03 -0.74 2.03 -1.33 -0.01 0.00 0.00 175.02 175.00 2vub n MET 64 N 6.21 3.22 -0.29 2.03 0.00 -0.05 -4.26 117.12 123.98 2vub n MET 64 Ca 0.02 -3.08 0.11 0.00 0.00 0.00 0.00 57.70 54.75 2vub n MET 64 Cb 0.48 -3.13 0.27 0.00 0.00 0.00 0.00 33.22 30.84 2vub n MET 64 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 175.97 177.12 2vub h THR 65 N 3.98 0.50 0.00 2.03 2.02 -1.83 0.14 112.91 119.75 2vub h THR 65 Ca 0.48 -0.13 0.00 0.00 0.77 0.00 0.00 66.41 67.53 2vub h THR 65 Cb 0.65 0.09 0.00 0.00 -1.74 0.00 0.00 68.15 67.15 2vub h THR 65 CO 1.73 0.07 0.00 0.35 0.37 0.00 0.00 175.52 178.04 2vub n THR 66 N -5.07 0.25 -1.01 3.16 -2.24 -1.26 -2.37 114.28 105.74 2vub n THR 66 Ca 0.20 0.06 0.08 0.00 -2.27 0.00 0.00 64.05 62.12 2vub n THR 66 Cb 0.59 -0.76 0.27 0.00 -2.10 0.00 0.00 70.33 68.33 2vub n THR 66 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 2vub n ASP 67 N -1.16 4.01 -4.67 3.42 8.00 0.04 -5.03 116.55 121.16 2vub n ASP 67 Ca 0.11 -3.05 -0.42 0.00 0.71 0.00 0.00 54.79 52.14 2vub n ASP 67 Cb 0.11 -0.56 -0.00 0.00 -0.02 0.00 0.00 41.12 40.64 2vub n ASP 67 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61 2vub n MET 68 N -0.44 1.85 -3.67 -1.24 0.00 -1.00 -4.56 117.12 108.06 2vub n MET 68 Ca 0.23 0.65 -0.11 0.00 -0.00 0.00 0.00 57.70 58.47 2vub n MET 68 Cb 0.94 -2.23 -0.06 0.00 0.00 0.00 0.00 33.22 31.87 2vub n MET 68 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 2vub s ALA 69 N -1.14 -0.88 -0.16 -5.12 0.00 -0.43 -5.00 121.76 109.04 2vub s ALA 69 Ca 0.58 0.03 -0.22 0.00 0.00 0.00 0.00 51.96 52.35 2vub s ALA 69 Cb -0.57 0.53 -0.03 0.00 0.00 0.00 0.00 23.12 23.06 2vub s ALA 69 CO 0.60 -0.55 0.69 -1.54 0.00 0.00 0.00 175.76 174.96 2vub s SER 70 N -2.49 6.83 -0.04 0.00 1.04 -1.26 -1.03 113.70 116.75 2vub s SER 70 Ca -0.00 1.00 0.05 0.00 0.48 0.00 0.00 55.95 57.49 2vub s SER 70 Cb 0.01 -2.39 -0.01 0.00 0.10 0.00 0.00 66.02 63.73 2vub s SER 70 CO -0.08 -0.25 -0.20 0.54 0.98 0.00 0.00 173.24 174.23 2vub s VAL 71 N 1.64 1.62 0.31 5.02 0.11 -0.37 -4.94 120.40 123.80 2vub s VAL 71 Ca 0.33 -0.84 -0.29 0.00 -2.93 0.00 0.00 61.98 58.24 2vub s VAL 71 Cb -0.16 -1.37 -0.10 0.00 -1.53 0.00 0.00 36.38 33.21 2vub s VAL 71 CO 0.13 0.46 1.39 -2.84 -3.33 0.00 0.00 175.10 170.91 2vub s PRO 72 N -0.19 4.28 0.60 1.54 0.02 -1.26 -1.04 135.00 138.95 2vub s PRO 72 Ca 0.00 2.31 0.32 0.00 0.02 0.00 0.00 61.00 63.65 2vub s PRO 72 Cb -0.11 -3.07 1.88 0.00 0.02 0.00 0.00 34.50 33.22 2vub s PRO 72 CO 0.01 -0.33 2.26 -0.39 -0.33 0.00 0.00 177.00 178.22 2vub h VAL 73 N 3.22 0.45 0.00 3.83 -1.51 -1.89 -2.19 116.25 118.17 2vub h VAL 73 Ca -0.48 -0.05 0.00 0.00 -1.23 0.00 0.00 66.70 64.94 2vub h VAL 73 Cb 1.22 1.03 0.00 0.00 -2.13 0.00 0.00 31.29 31.42 2vub h VAL 73 CO 0.70 0.01 0.00 0.77 -1.23 0.00 0.00 177.57 177.82 2vub h SER 74 N 0.00 0.00 -0.02 4.19 4.64 -1.91 -2.75 113.55 117.70 2vub h SER 74 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2vub h SER 74 Cb 0.03 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.12 2vub h SER 74 CO 0.00 0.00 -0.03 1.33 -0.87 0.00 0.00 176.83 177.26 2vub n VAL 75 N -2.49 0.00 -2.67 0.95 0.24 -0.82 -4.93 118.33 108.61 2vub n VAL 75 Ca 0.01 -0.48 -0.43 0.00 -2.04 0.00 0.00 64.34 61.40 2vub n VAL 75 Cb 0.22 1.39 -0.02 0.00 -1.47 0.00 0.00 33.84 33.96 2vub n VAL 75 CO 0.00 0.00 0.00 -0.63 -2.14 0.00 0.00 176.83 174.06 2vub s ILE 76 N -1.64 4.71 0.00 1.34 1.01 -1.04 -4.26 121.20 121.32 2vub s ILE 76 Ca 0.22 2.03 0.00 0.00 0.00 0.00 0.00 60.65 62.90 2vub s ILE 76 Cb 0.16 -4.31 0.00 0.00 0.01 0.00 0.00 42.46 38.32 2vub s ILE 76 CO 0.26 -0.11 0.00 0.61 0.00 0.00 0.00 174.94 175.70 2vub n GLY 77 N 3.24 1.15 3.79 6.18 0.00 0.72 -4.92 105.19 115.35 2vub n GLY 77 Ca 0.11 -1.54 -0.35 0.00 0.00 0.00 0.00 46.02 44.24 2vub n GLY 77 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2vub s GLU 78 N 1.04 3.86 -0.12 1.61 -1.05 -1.26 -4.58 118.70 118.20 2vub s GLU 78 Ca 0.00 1.40 -0.29 0.00 -0.15 0.00 0.00 54.97 55.93 2vub s GLU 78 Cb 0.00 -2.18 -0.02 0.00 -0.44 0.00 0.00 34.13 31.49 2vub s GLU 78 CO 0.00 -0.39 1.27 -2.00 0.95 0.00 0.00 175.26 175.10 2vub s GLU 79 N -3.09 4.26 -0.23 -4.83 2.12 -1.26 -2.66 118.70 113.02 2vub s GLU 79 Ca 0.66 1.71 0.09 0.00 0.36 0.00 0.00 54.97 57.78 2vub s GLU 79 Cb -0.18 -3.71 -0.21 0.00 0.26 0.00 0.00 34.13 30.29 2vub s GLU 79 CO 0.22 -0.64 -0.08 0.28 -0.54 0.00 0.00 175.26 174.49 2vub n VAL 80 N 5.15 1.46 -3.85 3.70 0.31 0.28 -5.00 118.33 120.38 2vub n VAL 80 Ca 0.13 -0.70 -0.08 0.00 -0.01 0.00 0.00 64.34 63.69 2vub n VAL 80 Cb 0.45 -1.02 -0.01 0.00 -0.91 0.00 0.00 33.84 32.36 2vub n VAL 80 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2vub s ALA 81 N -2.51 -1.01 -0.10 3.52 0.00 -1.20 -4.99 121.76 115.46 2vub s ALA 81 Ca -0.24 -0.49 0.01 0.00 0.00 0.00 0.00 51.96 51.25 2vub s ALA 81 Cb 0.08 0.80 0.02 0.00 0.00 0.00 0.00 23.12 24.01 2vub s ALA 81 CO 0.70 -1.01 -0.13 0.34 0.00 0.00 0.00 175.76 175.66 2vub s ASP 82 N -2.98 2.23 -0.30 0.00 -1.08 -1.26 -1.10 116.67 112.18 2vub s ASP 82 Ca 0.13 -0.37 0.08 0.00 -0.52 0.00 0.00 52.55 51.87 2vub s ASP 82 Cb -0.06 -0.98 0.50 0.00 -1.46 0.00 0.00 42.92 40.93 2vub s ASP 82 CO 0.09 -0.00 1.46 0.18 0.52 0.00 0.00 175.17 177.41 2vub n LEU 83 N 4.23 4.14 -0.04 -1.34 4.77 0.16 -4.72 117.00 124.20 2vub n LEU 83 Ca -0.19 -3.84 0.07 0.00 -0.03 0.00 0.00 56.01 52.02 2vub n LEU 83 Cb 0.51 -0.63 0.44 0.00 -2.33 0.00 0.00 43.42 41.41 2vub n LEU 83 CO 0.23 1.31 1.18 0.28 -1.33 0.00 0.00 177.39 179.06 2vub h SER 84 N 1.05 0.45 0.47 -1.43 0.02 -1.90 -0.82 113.55 111.39 2vub h SER 84 Ca 0.22 -0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.17 2vub h SER 84 Cb 1.62 -0.10 0.00 0.00 0.14 0.00 0.00 62.40 64.05 2vub h SER 84 CO 0.40 0.31 0.00 0.00 -1.14 0.00 0.00 176.83 176.40 2vub n HIS 85 N -4.47 0.52 -0.48 3.45 1.44 -1.26 -1.89 115.22 112.52 2vub n HIS 85 Ca 0.06 0.22 0.09 0.00 -2.01 0.00 0.00 57.72 56.08 2vub n HIS 85 Cb 0.18 -0.86 0.28 0.00 0.12 0.00 0.00 29.99 29.71 2vub n HIS 85 CO 0.00 0.00 0.00 0.54 -2.81 0.00 0.00 176.34 174.07 2vub n ARG 86 N -1.99 3.17 -0.30 -1.40 5.12 -0.31 -4.69 116.66 116.25 2vub n ARG 86 Ca 0.02 -2.59 0.13 0.00 -1.93 0.00 0.00 57.85 53.48 2vub n ARG 86 Cb 0.16 -1.63 0.29 0.00 -1.16 0.00 0.00 32.46 30.12 2vub n ARG 86 CO 0.00 0.00 0.00 1.49 -1.93 0.00 0.00 177.63 177.19 2vub h GLU 87 N 3.24 0.17 -0.57 5.56 4.81 -1.42 -1.05 114.58 125.32 2vub h GLU 87 Ca 0.00 -0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.20 2vub h GLU 87 Cb 1.14 -0.04 -0.03 0.00 0.63 0.00 0.00 28.75 30.45 2vub h GLU 87 CO 0.11 0.12 0.27 -0.97 -0.73 0.00 0.00 179.01 177.81 2vub h ASN 88 N 0.18 0.75 -0.38 1.04 -0.00 -1.85 -0.46 115.58 114.86 2vub h ASN 88 Ca 0.56 -0.13 -0.11 0.00 -0.00 0.00 0.00 56.30 56.61 2vub h ASN 88 Cb 1.14 -0.19 -0.01 0.00 -0.00 0.00 0.00 38.32 39.25 2vub h ASN 88 CO -0.68 0.67 -0.19 0.44 -0.00 0.00 0.00 177.43 177.67 2vub h ASP 89 N 0.77 0.82 -0.44 1.15 3.32 -1.59 -1.88 116.42 118.57 2vub h ASP 89 Ca 0.20 -0.41 -0.03 0.00 0.02 0.00 0.00 57.03 56.80 2vub h ASP 89 Cb 0.13 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 39.43 2vub h ASP 89 CO -0.02 1.05 0.14 0.40 -1.72 0.00 0.00 179.24 179.09 2vub h ILE 90 N 0.59 1.22 -0.52 0.35 2.04 -1.25 -1.33 117.51 118.61 2vub h ILE 90 Ca 0.08 -0.73 0.00 0.00 1.00 0.00 0.00 64.86 65.22 2vub h ILE 90 Cb 0.75 0.86 -0.03 0.00 -0.74 0.00 0.00 36.82 37.66 2vub h ILE 90 CO 0.06 0.26 0.33 0.50 0.00 0.00 0.00 178.15 179.30 2vub h LYS 91 N 0.57 0.69 -0.68 2.37 3.64 -1.04 -1.82 116.57 120.31 2vub h LYS 91 Ca 0.14 -0.05 -0.07 0.00 -1.27 0.00 0.00 60.65 59.40 2vub h LYS 91 Cb 0.26 -0.15 -0.03 0.00 -0.41 0.00 0.00 32.23 31.90 2vub h LYS 91 CO -0.00 0.48 0.15 -0.97 -2.27 0.00 0.00 179.45 176.83 2vub h ASN 92 N 0.70 1.03 -0.10 4.20 -1.24 -1.15 -0.71 115.58 118.30 2vub h ASN 92 Ca 0.19 -0.22 -0.00 0.00 0.71 0.00 0.00 56.30 56.98 2vub h ASN 92 Cb -0.05 -0.27 -0.00 0.00 0.73 0.00 0.00 38.32 38.72 2vub h ASN 92 CO -0.04 1.00 0.06 0.00 -1.29 0.00 0.00 177.43 177.16 2vub h ALA 93 N 1.13 0.13 -0.34 1.57 0.00 -0.85 -0.42 119.26 120.48 2vub h ALA 93 Ca 0.21 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 55.04 2vub h ALA 93 Cb 0.38 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 2vub h ALA 93 CO 0.00 -0.34 0.07 0.82 0.00 0.00 0.00 179.25 179.80 2vub h ILE 94 N 0.08 1.23 -0.24 0.00 2.04 -1.19 -2.17 117.51 117.26 2vub h ILE 94 Ca 0.04 -0.80 -0.06 0.00 1.00 0.00 0.00 64.86 65.04 2vub h ILE 94 Cb 0.06 1.10 -0.01 0.00 -0.74 0.00 0.00 36.82 37.23 2vub h ILE 94 CO -0.01 0.27 -0.10 0.78 0.00 0.00 0.00 178.15 179.10 2vub h ASN 95 N 0.40 0.36 -0.32 1.72 2.35 -1.07 -2.64 115.58 116.38 2vub h ASN 95 Ca 0.11 -0.08 -0.08 0.00 -0.55 0.00 0.00 56.30 55.70 2vub h ASN 95 Cb 0.33 -0.10 -0.01 0.00 0.05 0.00 0.00 38.32 38.60 2vub h ASN 95 CO 0.00 0.50 -0.11 0.25 -1.65 0.00 0.00 177.43 176.42 2vub h LEU 96 N 0.36 0.65 -1.13 1.61 5.85 -0.87 0.89 115.31 122.68 2vub h LEU 96 Ca 0.07 -0.38 -0.03 0.00 0.84 0.00 0.00 57.88 58.38 2vub h LEU 96 Cb 0.40 -0.18 -0.03 0.00 0.37 0.00 0.00 40.66 41.22 2vub h LEU 96 CO 0.02 0.89 0.28 -0.03 -0.34 0.00 0.00 178.44 179.26 2vub h MET 97 N 0.41 0.90 0.03 1.25 4.05 -1.09 -1.02 114.93 119.46 2vub h MET 97 Ca 0.08 -0.13 -0.27 0.00 -0.28 0.00 0.00 59.70 59.10 2vub h MET 97 Cb 0.62 -0.16 -0.03 0.00 -0.80 0.00 0.00 31.60 31.22 2vub h MET 97 CO 0.04 0.71 -1.49 1.19 0.23 0.00 0.00 176.91 177.58 2vub n PHE 98 N -4.34 1.03 -0.02 1.39 3.72 -1.02 -4.73 117.46 113.50 2vub n PHE 98 Ca 0.06 0.38 0.01 0.00 -0.05 0.00 0.00 57.45 57.85 2vub n PHE 98 Cb 0.14 -1.11 -0.07 0.00 -0.94 0.00 0.00 39.48 37.51 2vub n PHE 98 CO 0.00 0.00 0.00 0.91 -0.05 0.00 0.00 176.76 177.62 2vub n TRP 99 N -4.20 0.00 0.00 1.38 7.02 0.13 -5.11 117.44 116.67 2vub n TRP 99 Ca -0.33 0.00 0.00 0.00 -1.02 0.00 0.00 57.50 56.15 2vub n TRP 99 Cb 0.78 -0.28 0.00 0.00 -2.42 0.00 0.00 31.31 29.39 2vub n TRP 99 CO 0.00 0.00 0.00 0.41 -2.02 0.00 0.00 177.69 176.08 2vub n GLY 100 N 2.19 0.00 0.00 6.99 0.00 -0.18 -4.96 105.19 109.23 2vub n GLY 100 Ca -0.06 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.96 2vub n GLY 100 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61