#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2nrl h ASP 3 N 0.00 0.19 -0.40 0.00 3.32 -1.99 -0.55 116.42 116.98 2nrl h ASP 3 Ca 0.00 -0.05 -0.04 0.00 0.02 0.00 0.00 57.03 56.96 2nrl h ASP 3 Cb 0.00 -0.05 -0.02 0.00 0.22 0.00 0.00 39.33 39.48 2nrl h ASP 3 CO 0.00 0.44 0.11 -0.26 -1.72 0.00 0.00 179.24 177.80 2nrl h PHE 4 N 0.18 0.66 -0.56 4.55 0.04 -1.92 -2.27 116.94 117.61 2nrl h PHE 4 Ca 0.03 -0.07 -0.04 0.00 2.80 0.00 0.00 57.97 60.69 2nrl h PHE 4 Cb 0.53 -0.19 -0.03 0.00 2.20 0.00 0.00 35.95 38.46 2nrl h PHE 4 CO 0.01 0.63 0.20 -0.44 -0.60 0.00 0.00 178.31 178.10 2nrl h ASP 5 N 0.50 0.75 -0.68 2.17 3.32 -1.75 -1.05 116.42 119.68 2nrl h ASP 5 Ca 0.13 -0.11 -0.01 0.00 0.02 0.00 0.00 57.03 57.06 2nrl h ASP 5 Cb 0.29 -0.19 -0.03 0.00 0.22 0.00 0.00 39.33 39.61 2nrl h ASP 5 CO -0.00 0.70 0.39 0.00 -1.72 0.00 0.00 179.24 178.60 2nrl h ALA 6 N 1.41 0.87 -0.36 3.45 0.00 -0.88 -1.12 119.26 122.63 2nrl h ALA 6 Ca 0.19 -0.10 -0.09 0.00 0.00 0.00 0.00 54.91 54.91 2nrl h ALA 6 Cb 0.20 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 2nrl h ALA 6 CO -0.01 0.38 -0.11 0.28 0.00 0.00 0.00 179.25 179.78 2nrl h VAL 7 N 0.94 1.28 0.00 0.00 2.07 -1.09 -3.09 116.25 116.35 2nrl h VAL 7 Ca 0.24 -1.20 -0.02 0.00 0.82 0.00 0.00 66.70 66.54 2nrl h VAL 7 Cb 0.02 1.31 -0.00 0.00 -1.52 0.00 0.00 31.29 31.09 2nrl h VAL 7 CO -0.04 0.40 -0.11 -0.07 0.02 0.00 0.00 177.57 177.77 2nrl h LEU 8 N 0.50 0.00 0.00 2.57 3.38 -0.77 -0.37 115.31 120.62 2nrl h LEU 8 Ca 0.09 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.06 2nrl h LEU 8 Cb 0.63 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.38 2nrl h LEU 8 CO 0.04 0.11 0.00 0.29 0.09 0.00 0.00 178.44 178.97 2nrl n LYS 9 N -3.76 0.01 -0.04 1.13 5.02 -0.46 -2.25 118.16 117.81 2nrl n LYS 9 Ca -0.02 0.30 0.02 0.00 -2.02 0.00 0.00 58.31 56.60 2nrl n LYS 9 Cb 0.21 -1.50 0.03 0.00 -0.02 0.00 0.00 35.03 33.76 2nrl n LYS 9 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2nrl n TRP 11 N -0.63 0.77 -0.13 0.00 -0.00 -0.96 -4.14 117.44 112.35 2nrl n TRP 11 Ca 0.04 0.22 -0.05 0.00 -0.00 0.00 0.00 57.50 57.71 2nrl n TRP 11 Cb 0.40 -0.83 0.02 0.00 -0.00 0.00 0.00 31.31 30.90 2nrl n TRP 11 CO 0.00 0.00 0.00 0.78 -0.00 0.00 0.00 177.69 178.47 2nrl h GLY 12 N 4.55 0.21 2.00 5.87 0.00 -1.86 -0.57 103.07 113.27 2nrl h GLY 12 Ca 0.00 0.20 -0.03 0.00 0.00 0.00 0.00 47.33 47.50 2nrl h GLY 12 CO 0.00 -0.19 -0.13 -2.55 0.00 0.00 0.00 176.54 173.67 2nrl h PRO 13 N -0.06 0.00 0.21 4.80 0.11 -1.90 0.03 132.00 135.19 2nrl h PRO 13 Ca 0.21 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.31 2nrl h PRO 13 Cb 0.38 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.50 2nrl h PRO 13 CO -0.48 0.13 -0.10 0.28 -0.21 0.00 0.00 178.00 177.62 2nrl h VAL 14 N 0.00 0.48 0.00 3.15 2.07 -1.39 -3.31 116.25 117.24 2nrl h VAL 14 Ca -0.00 -0.99 0.00 0.00 0.82 0.00 0.00 66.70 66.53 2nrl h VAL 14 Cb 0.42 0.82 0.00 0.00 -1.52 0.00 0.00 31.29 31.00 2nrl h VAL 14 CO 0.02 0.13 0.00 -1.84 0.02 0.00 0.00 177.57 175.90 2nrl n GLU 15 N -4.96 0.22 0.25 1.57 0.28 -0.42 -1.75 120.64 115.83 2nrl n GLU 15 Ca -0.06 0.36 0.09 0.00 -0.16 0.00 0.00 57.16 57.39 2nrl n GLU 15 Cb 0.22 -1.86 0.65 0.00 1.43 0.00 0.00 31.44 31.87 2nrl n GLU 15 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 2nrl h ALA 16 N 2.34 1.75 -0.76 -1.84 0.00 -1.08 -3.36 119.26 116.30 2nrl h ALA 16 Ca 0.00 -0.07 -0.29 0.00 0.00 0.00 0.00 54.91 54.55 2nrl h ALA 16 Cb 0.49 -0.01 -0.21 0.00 0.00 0.00 0.00 17.79 18.06 2nrl h ALA 16 CO 0.00 0.10 -0.63 -3.47 0.00 0.00 0.00 179.25 175.24 2nrl n ASP 17 N -4.26 -2.33 0.05 0.00 -0.08 -0.72 -4.99 116.55 104.22 2nrl n ASP 17 Ca -0.03 -3.04 0.03 0.00 -1.51 0.00 0.00 54.79 50.25 2nrl n ASP 17 Cb 0.16 1.21 0.41 0.00 2.34 0.00 0.00 41.12 45.23 2nrl n ASP 17 CO 0.00 0.00 0.00 1.88 0.12 0.00 0.00 177.20 179.20 2nrl h TYR 18 N 4.36 0.43 0.19 -0.67 0.05 -1.64 -0.91 116.97 118.77 2nrl h TYR 18 Ca -0.03 -0.01 -0.01 0.00 0.05 0.00 0.00 58.73 58.73 2nrl h TYR 18 Cb 1.01 -0.14 0.00 0.00 1.01 0.00 0.00 36.73 38.62 2nrl h TYR 18 CO 0.11 0.35 -0.09 1.15 -1.05 0.00 0.00 178.16 178.64 2nrl h THR 19 N 0.43 0.89 -0.15 -2.88 2.02 -1.88 0.23 112.91 111.58 2nrl h THR 19 Ca 0.11 -0.37 -0.02 0.00 0.77 0.00 0.00 66.41 66.89 2nrl h THR 19 Cb 0.12 1.12 -0.01 0.00 -1.74 0.00 0.00 68.15 67.64 2nrl h THR 19 CO -0.01 0.09 0.00 0.74 0.37 0.00 0.00 175.52 176.71 2nrl h THR 20 N -0.43 1.25 -0.32 3.16 2.02 -1.81 -0.39 112.91 116.39 2nrl h THR 20 Ca -0.03 -0.81 -0.13 0.00 0.77 0.00 0.00 66.41 66.21 2nrl h THR 20 Cb 0.33 1.50 -0.01 0.00 -1.74 0.00 0.00 68.15 68.23 2nrl h THR 20 CO 0.04 0.24 -0.35 0.40 0.37 0.00 0.00 175.52 176.22 2nrl h ILE 21 N 0.00 1.28 -0.58 3.11 1.08 -1.25 -1.16 117.51 120.00 2nrl h ILE 21 Ca 0.04 -1.50 -0.01 0.00 -0.39 0.00 0.00 64.86 63.00 2nrl h ILE 21 Cb 0.36 1.42 -0.03 0.00 -3.07 0.00 0.00 36.82 35.50 2nrl h ILE 21 CO 0.01 0.49 0.33 1.23 -0.69 0.00 0.00 178.15 179.51 2nrl h GLY 22 N 0.96 0.86 1.04 5.37 0.00 -0.46 -0.61 103.07 110.22 2nrl h GLY 22 Ca 0.06 -0.38 -0.03 0.00 0.00 0.00 0.00 47.33 46.98 2nrl h GLY 22 CO 0.08 0.36 0.40 -1.33 0.00 0.00 0.00 176.54 176.05 2nrl h GLY 23 N 0.78 1.29 0.99 4.60 0.00 -0.90 -1.65 103.07 108.19 2nrl h GLY 23 Ca 0.21 -0.64 -0.01 0.00 0.00 0.00 0.00 47.33 46.88 2nrl h GLY 23 CO -0.03 0.61 0.33 -2.00 0.00 0.00 0.00 176.54 175.44 2nrl h LEU 24 N 1.19 0.76 0.07 3.11 5.85 -0.74 0.37 115.31 125.92 2nrl h LEU 24 Ca 0.29 -0.10 -0.00 0.00 0.84 0.00 0.00 57.88 58.90 2nrl h LEU 24 Cb 0.12 -0.19 0.00 0.00 0.37 0.00 0.00 40.66 40.96 2nrl h LEU 24 CO -0.04 0.64 -0.04 0.58 -0.34 0.00 0.00 178.44 179.25 2nrl h VAL 25 N 0.83 0.98 -0.36 1.05 2.07 -0.86 -1.16 116.25 118.80 2nrl h VAL 25 Ca 0.21 -0.17 -0.14 0.00 0.82 0.00 0.00 66.70 67.42 2nrl h VAL 25 Cb 0.05 1.09 -0.01 0.00 -1.52 0.00 0.00 31.29 30.91 2nrl h VAL 25 CO -0.03 0.04 -0.34 -0.07 0.02 0.00 0.00 177.57 177.19 2nrl h LEU 26 N -0.18 0.85 -0.45 2.57 3.38 -1.22 -0.01 115.31 120.26 2nrl h LEU 26 Ca -0.01 -0.36 0.02 0.00 0.09 0.00 0.00 57.88 57.62 2nrl h LEU 26 Cb 0.15 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 40.63 2nrl h LEU 26 CO 0.02 1.11 0.27 0.74 0.09 0.00 0.00 178.44 180.66 2nrl h THR 27 N 0.67 1.05 -0.56 0.22 2.02 -0.85 -0.58 112.91 114.89 2nrl h THR 27 Ca 0.07 -0.18 -0.11 0.00 0.77 0.00 0.00 66.41 66.95 2nrl h THR 27 Cb 0.89 0.47 -0.02 0.00 -1.74 0.00 0.00 68.15 67.75 2nrl h THR 27 CO 0.08 0.10 -0.10 0.03 0.37 0.00 0.00 175.52 176.00 2nrl h ARG 28 N 0.53 1.05 -0.25 6.66 3.08 -1.06 -0.81 114.38 123.59 2nrl h ARG 28 Ca 0.18 -0.38 0.04 0.00 0.07 0.00 0.00 59.98 59.88 2nrl h ARG 28 Cb 0.01 -0.07 -0.04 0.00 0.08 0.00 0.00 29.97 29.95 2nrl h ARG 28 CO -0.08 1.08 0.01 1.25 -1.07 0.00 0.00 179.97 181.16 2nrl h LEU 29 N 0.94 -0.08 -0.92 3.04 5.85 -0.70 0.19 115.31 123.62 2nrl h LEU 29 Ca 0.15 0.05 -0.11 0.00 0.84 0.00 0.00 57.88 58.81 2nrl h LEU 29 Cb 0.67 0.09 -0.01 0.00 0.37 0.00 0.00 40.66 41.78 2nrl h LEU 29 CO 0.05 -0.01 -0.42 -0.26 -0.34 0.00 0.00 178.44 177.46 2nrl h PHE 30 N 0.09 0.28 -0.15 1.25 0.04 -0.97 0.84 116.94 118.32 2nrl h PHE 30 Ca 0.12 -0.08 -0.06 0.00 2.80 0.00 0.00 57.97 60.74 2nrl h PHE 30 Cb 0.15 -0.06 -0.00 0.00 2.20 0.00 0.00 35.95 38.23 2nrl h PHE 30 CO -0.19 0.63 -0.16 -0.22 -0.60 0.00 0.00 178.31 177.77 2nrl h LYS 31 N 0.20 0.37 0.00 1.51 1.63 -0.85 -3.09 116.57 116.34 2nrl h LYS 31 Ca 0.02 -0.20 -0.08 0.00 -0.85 0.00 0.00 60.65 59.53 2nrl h LYS 31 Cb 0.83 0.01 -0.01 0.00 -0.60 0.00 0.00 32.23 32.46 2nrl h LYS 31 CO 0.07 0.76 -0.68 0.93 -3.45 0.00 0.00 179.45 177.07 2nrl h GLU 32 N -0.00 0.00 -2.06 1.90 5.08 -0.89 -3.39 114.58 115.21 2nrl h GLU 32 Ca 0.02 0.00 -0.57 0.00 -1.00 0.00 0.00 59.36 57.82 2nrl h GLU 32 Cb 0.70 0.00 -0.39 0.00 0.50 0.00 0.00 28.75 29.56 2nrl h GLU 32 CO 0.04 0.29 -1.07 0.72 -1.00 0.00 0.00 179.01 177.99 2nrl n HIS 33 N -3.05 -0.22 0.29 4.33 8.25 0.28 -5.00 115.22 120.10 2nrl n HIS 33 Ca -0.01 -3.56 0.15 0.00 -0.26 0.00 0.00 57.72 54.04 2nrl n HIS 33 Cb 0.69 -0.29 0.88 0.00 1.12 0.00 0.00 29.99 32.39 2nrl n HIS 33 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 2nrl h PRO 34 N 4.21 0.00 0.00 -0.41 0.13 -1.72 -0.08 132.00 134.13 2nrl h PRO 34 Ca 0.10 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 65.21 2nrl h PRO 34 Cb 0.87 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.00 2nrl h PRO 34 CO 0.47 0.04 -0.08 1.05 -0.23 0.00 0.00 178.00 179.25 2nrl h GLU 35 N 0.00 0.00 -0.05 0.86 9.09 -1.92 -2.23 114.58 120.33 2nrl h GLU 35 Ca -0.00 0.00 -0.11 0.00 0.05 0.00 0.00 59.36 59.30 2nrl h GLU 35 Cb 0.12 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 27.21 2nrl h GLU 35 CO 0.01 0.08 -0.48 1.79 0.05 0.00 0.00 179.01 180.46 2nrl h THR 36 N 0.00 1.34 -0.28 -1.06 1.35 -1.33 -2.97 112.91 109.96 2nrl h THR 36 Ca -0.00 -1.66 -0.03 0.00 -0.55 0.00 0.00 66.41 64.17 2nrl h THR 36 Cb 0.28 1.84 -0.02 0.00 -1.73 0.00 0.00 68.15 68.52 2nrl h THR 36 CO 0.01 0.48 0.04 -0.61 -0.25 0.00 0.00 175.52 175.19 2nrl h GLN 37 N 0.09 0.41 0.00 4.72 4.15 -1.52 -1.49 115.11 121.47 2nrl h GLN 37 Ca 0.00 -0.07 0.00 0.00 0.77 0.00 0.00 58.65 59.36 2nrl h GLN 37 Cb 0.88 -0.07 0.00 0.00 0.21 0.00 0.00 27.48 28.50 2nrl h GLN 37 CO 0.07 0.41 0.00 0.87 -1.93 0.00 0.00 178.83 178.25 2nrl h LYS 38 N 0.40 0.00 -0.00 1.69 1.57 -1.60 -2.12 116.57 116.52 2nrl h LYS 38 Ca 0.09 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.87 2nrl h LYS 38 Cb 0.21 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.52 2nrl h LYS 38 CO 0.00 0.00 -0.03 1.28 -0.57 0.00 0.00 179.45 180.13 2nrl n LEU 39 N -2.80 0.11 -4.12 2.94 4.77 -0.56 -4.34 117.00 113.00 2nrl n LEU 39 Ca 0.00 0.19 -0.37 0.00 -0.03 0.00 0.00 56.01 55.80 2nrl n LEU 39 Cb 0.22 -0.24 -0.09 0.00 -2.33 0.00 0.00 43.42 40.98 2nrl n LEU 39 CO 0.22 0.02 0.06 -0.36 -1.33 0.00 0.00 177.39 176.00 2nrl s PHE 40 N -2.50 3.45 0.55 -1.77 0.40 -0.80 -4.97 117.98 112.34 2nrl s PHE 40 Ca 0.30 -2.61 0.24 0.00 -0.60 0.00 0.00 56.93 54.27 2nrl s PHE 40 Cb 0.20 -3.27 1.46 0.00 0.51 0.00 0.00 43.02 41.93 2nrl s PHE 40 CO 0.46 -0.87 2.07 -1.35 0.70 0.00 0.00 175.22 176.23 2nrl h PRO 41 N 7.20 0.00 0.00 0.24 0.11 -1.81 0.19 132.00 137.93 2nrl h PRO 41 Ca -0.02 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 66.05 2nrl h PRO 41 Cb 0.97 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.07 2nrl h PRO 41 CO 0.72 0.00 -0.21 0.87 -0.21 0.00 0.00 178.00 179.17 2nrl h LYS 42 N 0.00 0.00 0.00 1.05 1.57 -1.93 -3.28 116.57 113.98 2nrl h LYS 42 Ca 0.13 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.91 2nrl h LYS 42 Cb 0.58 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.89 2nrl h LYS 42 CO -0.00 0.21 -1.14 1.19 -0.57 0.00 0.00 179.45 179.15 2nrl n PHE 43 N -3.74 0.00 -1.73 -1.35 3.72 0.27 -4.99 117.46 109.65 2nrl n PHE 43 Ca -0.01 0.00 -0.42 0.00 -0.05 0.00 0.00 57.45 56.96 2nrl n PHE 43 Cb 0.32 -0.15 -0.02 0.00 -0.94 0.00 0.00 39.48 38.69 2nrl n PHE 43 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 2nrl n ALA 44 N -1.65 2.30 -0.00 4.37 0.00 0.41 -2.08 120.51 123.86 2nrl n ALA 44 Ca -0.01 0.38 0.00 0.00 0.00 0.00 0.00 53.44 53.81 2nrl n ALA 44 Cb 0.22 -2.43 0.00 0.00 0.00 0.00 0.00 19.45 17.24 2nrl n ALA 44 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2nrl n GLY 45 N 2.25 1.23 3.69 0.00 0.00 -1.26 -5.01 105.19 106.09 2nrl n GLY 45 Ca 0.09 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.69 2nrl n GLY 45 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2nrl s ILE 46 N -2.42 3.63 0.24 -0.61 1.01 -0.88 -4.95 121.20 117.22 2nrl s ILE 46 Ca 0.00 1.00 -0.30 0.00 0.00 0.00 0.00 60.65 61.34 2nrl s ILE 46 Cb 0.00 -3.64 -0.14 0.00 0.01 0.00 0.00 42.46 38.69 2nrl s ILE 46 CO 0.00 -0.01 1.17 0.00 0.00 0.00 0.00 174.94 176.10 2nrl n ALA 47 N 5.58 -0.02 -0.34 9.38 0.00 -1.26 -4.85 120.51 129.00 2nrl n ALA 47 Ca 0.14 0.42 0.05 0.00 0.00 0.00 0.00 53.44 54.05 2nrl n ALA 47 Cb 0.43 -2.09 0.23 0.00 0.00 0.00 0.00 19.45 18.02 2nrl n ALA 47 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 2nrl h GLN 48 N 3.02 1.00 0.00 0.00 5.75 -1.99 0.62 115.11 123.51 2nrl h GLN 48 Ca -0.42 -0.06 0.00 0.00 -0.15 0.00 0.00 58.65 58.02 2nrl h GLN 48 Cb 1.32 -0.23 0.00 0.00 1.07 0.00 0.00 27.48 29.65 2nrl h GLN 48 CO 0.67 0.66 0.00 0.00 -2.65 0.00 0.00 178.83 177.52 2nrl h ALA 49 N 1.51 1.00 -0.13 3.38 0.00 -2.03 -2.18 119.26 120.81 2nrl h ALA 49 Ca 0.45 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.36 2nrl h ALA 49 Cb 0.34 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.13 2nrl h ALA 49 CO -0.20 0.00 0.00 -0.25 0.00 0.00 0.00 179.25 178.80 2nrl n ASP 50 N -2.89 2.94 0.07 0.00 8.00 0.21 -4.51 116.55 120.37 2nrl n ASP 50 Ca -0.02 -1.94 -0.21 0.00 0.71 0.00 0.00 54.79 53.32 2nrl n ASP 50 Cb 0.10 -0.07 -0.15 0.00 -0.02 0.00 0.00 41.12 40.98 2nrl n ASP 50 CO 0.00 0.00 0.00 0.40 -0.39 0.00 0.00 177.20 177.21 2nrl h ILE 51 N 4.33 1.40 -0.46 0.53 2.04 -1.40 -3.29 117.51 120.66 2nrl h ILE 51 Ca 0.00 -2.57 0.04 0.00 1.00 0.00 0.00 64.86 63.33 2nrl h ILE 51 Cb 0.93 3.12 -0.03 0.00 -0.74 0.00 0.00 36.82 40.10 2nrl h ILE 51 CO 0.00 0.74 0.31 0.00 0.00 0.00 0.00 178.15 179.20 2nrl h ALA 52 N 0.09 1.81 -0.21 1.87 0.00 -1.79 -0.80 119.26 120.23 2nrl h ALA 52 Ca -0.19 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.70 2nrl h ALA 52 Cb 1.80 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 19.45 2nrl h ALA 52 CO 0.18 0.13 0.00 0.41 0.00 0.00 0.00 179.25 179.97 2nrl n GLY 53 N -1.49 0.47 3.59 0.00 0.00 -1.26 -4.90 105.19 101.60 2nrl n GLY 53 Ca 0.05 -0.45 -0.42 0.00 0.00 0.00 0.00 46.02 45.20 2nrl n GLY 53 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 2nrl s ASN 54 N -1.49 6.56 0.30 1.61 3.84 -0.31 -4.93 114.94 120.52 2nrl s ASN 54 Ca 0.32 0.40 0.01 0.00 0.21 0.00 0.00 52.86 53.79 2nrl s ASN 54 Cb 0.17 -2.39 0.48 0.00 -0.55 0.00 0.00 41.25 38.96 2nrl s ASN 54 CO 0.26 -0.70 1.85 0.00 -2.79 0.00 0.00 177.10 175.72 2nrl h ALA 55 N 8.41 1.28 -0.39 1.71 0.00 -1.90 -1.92 119.26 126.45 2nrl h ALA 55 Ca -0.25 -0.19 -0.13 0.00 0.00 0.00 0.00 54.91 54.34 2nrl h ALA 55 Cb 1.10 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.67 2nrl h ALA 55 CO 0.90 0.50 -0.29 0.00 0.00 0.00 0.00 179.25 180.37 2nrl h ALA 56 N 1.41 0.75 -0.28 0.00 0.00 -1.97 0.29 119.26 119.47 2nrl h ALA 56 Ca 0.16 -0.41 -0.00 0.00 0.00 0.00 0.00 54.91 54.66 2nrl h ALA 56 Cb 0.28 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 2nrl h ALA 56 CO -0.00 0.66 0.16 0.28 0.00 0.00 0.00 179.25 180.35 2nrl h VAL 57 N 0.72 1.11 -0.77 0.00 2.07 -1.84 -1.64 116.25 115.90 2nrl h VAL 57 Ca 0.08 -0.28 -0.03 0.00 0.82 0.00 0.00 66.70 67.29 2nrl h VAL 57 Cb 0.83 0.80 -0.04 0.00 -1.52 0.00 0.00 31.29 31.37 2nrl h VAL 57 CO 0.07 0.11 0.36 0.28 0.02 0.00 0.00 177.57 178.41 2nrl h SER 58 N 0.34 1.00 -0.76 0.57 0.02 -1.16 -0.33 113.55 113.24 2nrl h SER 58 Ca 0.10 -0.12 -0.03 0.00 -0.84 0.00 0.00 61.79 60.90 2nrl h SER 58 Cb 0.04 -0.26 -0.03 0.00 0.14 0.00 0.00 62.40 62.29 2nrl h SER 58 CO -0.02 0.85 0.34 0.00 -1.14 0.00 0.00 176.83 176.86 2nrl h ALA 59 N 1.30 0.98 -0.46 3.77 0.00 -0.72 0.05 119.26 124.18 2nrl h ALA 59 Ca 0.26 -0.17 -0.12 0.00 0.00 0.00 0.00 54.91 54.88 2nrl h ALA 59 Cb 0.12 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 2nrl h ALA 59 CO -0.03 0.57 -0.20 1.25 0.00 0.00 0.00 179.25 180.83 2nrl h HIS 60 N 1.08 1.06 -0.82 0.00 6.17 -0.78 -2.02 115.15 119.85 2nrl h HIS 60 Ca 0.26 -0.25 0.04 0.00 0.71 0.00 0.00 60.37 61.13 2nrl h HIS 60 Cb 0.15 -0.25 -0.05 0.00 2.52 0.00 0.00 27.41 29.79 2nrl h HIS 60 CO 0.01 1.04 0.54 0.78 0.71 0.00 0.00 177.93 181.01 2nrl h GLY 61 N 0.91 1.15 1.02 5.26 0.00 -0.61 -1.35 103.07 109.45 2nrl h GLY 61 Ca 0.11 -0.39 -0.02 0.00 0.00 0.00 0.00 47.33 47.03 2nrl h GLY 61 CO 0.06 0.33 0.41 0.00 0.00 0.00 0.00 176.54 177.34 2nrl h ALA 62 N 1.53 1.03 -0.51 3.60 0.00 -0.64 -0.94 119.26 123.33 2nrl h ALA 62 Ca 0.33 -0.14 0.03 0.00 0.00 0.00 0.00 54.91 55.13 2nrl h ALA 62 Cb 0.08 -0.32 -0.04 0.00 0.00 0.00 0.00 17.79 17.51 2nrl h ALA 62 CO -0.10 0.57 0.29 1.15 0.00 0.00 0.00 179.25 181.16 2nrl h THR 63 N 1.12 1.03 0.04 0.00 2.02 -0.56 0.35 112.91 116.91 2nrl h THR 63 Ca 0.28 -0.20 -0.00 0.00 0.77 0.00 0.00 66.41 67.26 2nrl h THR 63 Cb 0.08 0.40 0.00 0.00 -1.74 0.00 0.00 68.15 66.88 2nrl h THR 63 CO -0.04 0.11 -0.02 0.58 0.37 0.00 0.00 175.52 176.52 2nrl h VAL 64 N 0.58 0.97 -0.21 3.16 2.07 -0.92 -2.09 116.25 119.81 2nrl h VAL 64 Ca 0.21 -0.01 -0.12 0.00 0.82 0.00 0.00 66.70 67.60 2nrl h VAL 64 Cb 0.04 0.98 -0.01 0.00 -1.52 0.00 0.00 31.29 30.78 2nrl h VAL 64 CO -0.10 0.00 -0.37 -0.07 0.02 0.00 0.00 177.57 177.05 2nrl h LEU 65 N -0.06 0.48 -0.70 2.57 3.38 -0.96 -1.05 115.31 118.98 2nrl h LEU 65 Ca -0.01 -0.20 -0.02 0.00 0.09 0.00 0.00 57.88 57.75 2nrl h LEU 65 Cb 0.05 -0.13 -0.03 0.00 0.09 0.00 0.00 40.66 40.63 2nrl h LEU 65 CO 0.01 0.81 0.37 0.11 0.09 0.00 0.00 178.44 179.83 2nrl h LYS 66 N 0.39 0.99 -0.51 1.13 1.57 -0.84 0.98 116.57 120.27 2nrl h LYS 66 Ca 0.04 -0.13 -0.03 0.00 -1.87 0.00 0.00 60.65 58.66 2nrl h LYS 66 Cb 0.83 -0.19 -0.02 0.00 0.08 0.00 0.00 32.23 32.93 2nrl h LYS 66 CO 0.07 0.75 0.20 -0.22 -0.57 0.00 0.00 179.45 179.68 2nrl h LYS 67 N 0.97 0.76 -0.86 3.15 1.63 -0.97 -1.29 116.57 119.96 2nrl h LYS 67 Ca 0.24 -0.14 -0.01 0.00 -0.85 0.00 0.00 60.65 59.89 2nrl h LYS 67 Cb 0.07 -0.12 -0.04 0.00 -0.60 0.00 0.00 32.23 31.53 2nrl h LYS 67 CO -0.04 0.68 0.51 -0.07 -3.45 0.00 0.00 179.45 177.09 2nrl h LEU 68 N 0.68 1.04 -1.35 5.20 3.38 -0.90 -1.50 115.31 121.86 2nrl h LEU 68 Ca 0.17 -0.07 -0.01 0.00 0.09 0.00 0.00 57.88 58.06 2nrl h LEU 68 Cb 0.21 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 40.67 2nrl h LEU 68 CO -0.01 0.81 0.30 1.23 0.09 0.00 0.00 178.44 180.86 2nrl h GLY 69 N 1.18 0.80 0.98 0.83 0.00 -0.44 0.34 103.07 106.77 2nrl h GLY 69 Ca 0.31 -0.34 -0.00 0.00 0.00 0.00 0.00 47.33 47.30 2nrl h GLY 69 CO -0.06 0.33 0.25 0.83 0.00 0.00 0.00 176.54 177.89 2nrl h GLU 70 N 0.76 0.59 -0.27 4.80 5.08 -0.70 -1.43 114.58 123.41 2nrl h GLU 70 Ca 0.20 -0.06 -0.02 0.00 -1.00 0.00 0.00 59.36 58.48 2nrl h GLU 70 Cb 0.01 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.13 2nrl h GLU 70 CO -0.03 0.45 0.10 -0.07 -1.00 0.00 0.00 179.01 178.45 2nrl h LEU 71 N 0.56 0.38 -0.57 1.33 3.38 -0.16 -2.38 115.31 117.85 2nrl h LEU 71 Ca 0.15 -0.18 -0.00 0.00 0.09 0.00 0.00 57.88 57.94 2nrl h LEU 71 Cb 0.02 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 40.64 2nrl h LEU 71 CO -0.03 0.45 0.33 -0.07 0.09 0.00 0.00 178.44 179.22 2nrl h LEU 72 N 0.27 0.68 -0.54 1.67 3.38 -0.28 -2.41 115.31 118.09 2nrl h LEU 72 Ca 0.09 -0.07 0.00 0.00 0.09 0.00 0.00 57.88 57.99 2nrl h LEU 72 Cb 0.20 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 40.78 2nrl h LEU 72 CO -0.01 0.55 0.00 0.11 0.09 0.00 0.00 178.44 179.18 2nrl h LYS 73 N 0.76 0.00 0.00 1.13 1.57 -1.16 -0.91 116.57 117.97 2nrl h LYS 73 Ca 0.20 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.98 2nrl h LYS 73 Cb -0.00 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.31 2nrl h LYS 73 CO -0.04 0.00 0.00 0.00 -0.57 0.00 0.00 179.45 178.84 2nrl h ALA 74 N 2.30 1.00 -6.69 3.86 0.00 -0.91 -3.48 119.26 115.34 2nrl h ALA 74 Ca 0.00 0.00 -0.54 0.00 0.00 0.00 0.00 54.91 54.37 2nrl h ALA 74 Cb 0.53 0.00 -0.10 0.00 0.00 0.00 0.00 17.79 18.22 2nrl h ALA 74 CO 0.00 0.00 -0.92 1.63 0.00 0.00 0.00 179.25 179.96 2nrl n LYS 75 N -3.05 -2.43 0.00 0.00 5.02 -0.35 -3.29 118.16 114.06 2nrl n LYS 75 Ca 0.03 0.30 0.00 0.00 -2.02 0.00 0.00 58.31 56.62 2nrl n LYS 75 Cb 0.43 -4.17 0.00 0.00 -0.02 0.00 0.00 35.03 31.27 2nrl n LYS 75 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 2nrl n GLY 76 N -2.17 2.21 3.37 0.72 0.00 -1.26 -5.03 105.19 103.03 2nrl n GLY 76 Ca -0.31 -0.65 -0.46 0.00 0.00 0.00 0.00 46.02 44.61 2nrl n GLY 76 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2nrl s SER 77 N -0.23 6.54 -0.02 1.61 1.04 -1.21 -4.85 113.70 116.58 2nrl s SER 77 Ca 0.00 -2.15 0.03 0.00 0.48 0.00 0.00 55.95 54.32 2nrl s SER 77 Cb 0.00 -2.28 0.05 0.00 0.10 0.00 0.00 66.02 63.89 2nrl s SER 77 CO 0.00 -0.86 0.94 0.00 0.98 0.00 0.00 173.24 174.30 2nrl n HIS 78 N 5.33 0.00 -0.35 5.02 1.44 -1.26 -4.89 115.22 120.51 2nrl n HIS 78 Ca 0.09 -0.21 -0.01 0.00 -2.01 0.00 0.00 57.72 55.58 2nrl n HIS 78 Cb 0.46 -0.06 0.12 0.00 0.12 0.00 0.00 29.99 30.63 2nrl n HIS 78 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53 2nrl h ALA 79 N 0.00 1.24 0.00 1.59 0.00 -1.98 0.11 119.26 120.22 2nrl h ALA 79 Ca 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.86 2nrl h ALA 79 Cb 1.21 -0.34 0.00 0.00 0.00 0.00 0.00 17.79 18.66 2nrl h ALA 79 CO 0.00 0.50 0.00 0.00 0.00 0.00 0.00 179.25 179.75 2nrl h ALA 80 N 1.38 1.00 0.03 0.00 0.00 -2.01 -1.39 119.26 118.27 2nrl h ALA 80 Ca 0.37 0.00 -0.38 0.00 0.00 0.00 0.00 54.91 54.90 2nrl h ALA 80 Cb -0.02 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 17.72 2nrl h ALA 80 CO -0.11 0.00 -2.16 1.51 0.00 0.00 0.00 179.25 178.48 2nrl n ILE 81 N -2.99 1.57 -0.01 0.00 0.00 -0.28 -4.58 119.36 113.07 2nrl n ILE 81 Ca -0.01 -0.43 -0.17 0.00 0.00 0.00 0.00 62.75 62.14 2nrl n ILE 81 Cb 0.17 -1.74 -0.10 0.00 0.00 0.00 0.00 39.64 37.97 2nrl n ILE 81 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 176.55 176.48 2nrl h LEU 82 N -0.47 0.59 -0.45 9.51 3.38 -0.69 -3.20 115.31 123.98 2nrl h LEU 82 Ca -0.54 -0.70 0.04 0.00 0.09 0.00 0.00 57.88 56.77 2nrl h LEU 82 Cb 1.73 -0.18 -0.04 0.00 0.09 0.00 0.00 40.66 42.27 2nrl h LEU 82 CO -0.17 1.20 0.21 0.11 0.09 0.00 0.00 178.44 179.88 2nrl h LYS 83 N 0.02 0.42 -0.45 1.13 1.57 -1.49 -0.48 116.57 117.29 2nrl h LYS 83 Ca -0.06 -0.03 -0.02 0.00 -1.87 0.00 0.00 60.65 58.68 2nrl h LYS 83 Cb 1.25 -0.09 -0.02 0.00 0.08 0.00 0.00 32.23 33.44 2nrl h LYS 83 CO 0.12 0.28 0.20 -1.35 -0.57 0.00 0.00 179.45 178.12 2nrl h PRO 84 N 0.43 0.64 -0.34 3.15 0.11 -1.78 -0.74 132.00 133.47 2nrl h PRO 84 Ca 0.20 -0.08 -0.05 0.00 0.11 0.00 0.00 66.00 66.18 2nrl h PRO 84 Cb 0.12 -0.12 -0.01 0.00 0.11 0.00 0.00 31.00 31.09 2nrl h PRO 84 CO -0.15 0.51 0.02 1.25 -0.21 0.00 0.00 178.00 179.42 2nrl h LEU 85 N 0.64 0.56 -0.44 2.35 5.85 -1.26 -1.05 115.31 121.96 2nrl h LEU 85 Ca 0.16 -0.29 0.01 0.00 0.84 0.00 0.00 57.88 58.60 2nrl h LEU 85 Cb 0.10 -0.15 -0.03 0.00 0.37 0.00 0.00 40.66 40.95 2nrl h LEU 85 CO -0.02 0.71 0.28 0.00 -0.34 0.00 0.00 178.44 179.07 2nrl h ALA 86 N 0.87 0.56 -0.22 1.25 0.00 -0.79 -0.84 119.26 120.09 2nrl h ALA 86 Ca 0.10 -0.02 0.02 0.00 0.00 0.00 0.00 54.91 55.00 2nrl h ALA 86 Cb 0.41 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.03 2nrl h ALA 86 CO 0.01 -0.02 0.10 -0.91 0.00 0.00 0.00 179.25 178.43 2nrl h ASN 87 N 0.57 0.15 -0.40 0.00 -0.26 -0.91 0.07 115.58 114.79 2nrl h ASN 87 Ca 0.17 0.01 -0.16 0.00 -0.56 0.00 0.00 56.30 55.76 2nrl h ASN 87 Cb -0.03 -0.01 -0.01 0.00 -1.06 0.00 0.00 38.32 37.21 2nrl h ASN 87 CO -0.06 0.12 -0.35 0.77 -1.06 0.00 0.00 177.43 176.85 2nrl h SER 88 N 0.22 1.01 0.25 5.81 4.64 -1.09 -1.35 113.55 123.04 2nrl h SER 88 Ca 0.09 -0.45 -0.15 0.00 -0.47 0.00 0.00 61.79 60.81 2nrl h SER 88 Cb 0.03 -0.28 -0.01 0.00 -0.31 0.00 0.00 62.40 61.83 2nrl h SER 88 CO -0.07 1.25 -0.56 0.45 -0.87 0.00 0.00 176.83 177.03 2nrl h HIS 89 N 0.78 0.42 0.00 4.77 3.86 -0.94 0.41 115.15 124.44 2nrl h HIS 89 Ca 0.07 -0.15 -0.09 0.00 -1.16 0.00 0.00 60.37 59.04 2nrl h HIS 89 Cb 0.95 -0.08 0.01 0.00 1.06 0.00 0.00 27.41 29.35 2nrl h HIS 89 CO 0.06 0.82 -0.36 0.00 0.86 0.00 0.00 177.93 179.31 2nrl h ALA 90 N 1.15 0.04 0.00 2.45 0.00 -0.99 0.50 119.26 122.41 2nrl h ALA 90 Ca 0.00 -0.50 -0.23 0.00 0.00 0.00 0.00 54.91 54.18 2nrl h ALA 90 Cb 1.06 0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.83 2nrl h ALA 90 CO 0.09 0.16 -2.08 0.25 0.00 0.00 0.00 179.25 177.68 2nrl n THR 91 N -4.42 0.97 -0.12 0.00 -2.24 -0.51 -3.63 114.28 104.33 2nrl n THR 91 Ca -0.10 -0.73 -0.23 0.00 -2.27 0.00 0.00 64.05 60.72 2nrl n THR 91 Cb 0.56 -0.40 -0.08 0.00 -2.10 0.00 0.00 70.33 68.31 2nrl n THR 91 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 2nrl n LYS 92 N -2.64 0.55 0.11 -0.78 5.02 -0.03 -4.71 118.16 115.66 2nrl n LYS 92 Ca -0.20 0.23 0.08 0.00 -2.02 0.00 0.00 58.31 56.41 2nrl n LYS 92 Cb 0.93 -1.43 0.01 0.00 -0.02 0.00 0.00 35.03 34.52 2nrl n LYS 92 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 2nrl h HIS 93 N -0.95 0.00 -5.17 2.13 3.86 -1.19 -3.49 115.15 110.33 2nrl h HIS 93 Ca -0.49 0.00 -0.27 0.00 -1.16 0.00 0.00 60.37 58.46 2nrl h HIS 93 Cb 1.41 0.00 0.16 0.00 1.06 0.00 0.00 27.41 30.04 2nrl h HIS 93 CO -0.18 0.17 -0.70 1.63 0.86 0.00 0.00 177.93 179.71 2nrl n LYS 94 N -2.84 -4.59 -3.46 2.45 5.02 -0.01 -4.98 118.16 109.74 2nrl n LYS 94 Ca -0.01 0.75 -0.42 0.00 -2.02 0.00 0.00 58.31 56.61 2nrl n LYS 94 Cb 0.63 -5.40 -0.10 0.00 -0.02 0.00 0.00 35.03 30.14 2nrl n LYS 94 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 2nrl s ILE 95 N -3.32 5.23 0.51 -0.18 -1.09 -0.16 -5.02 121.20 117.17 2nrl s ILE 95 Ca 0.13 -0.33 -0.23 0.00 -2.23 0.00 0.00 60.65 57.99 2nrl s ILE 95 Cb -0.02 -3.84 -0.06 0.00 -1.58 0.00 0.00 42.46 36.96 2nrl s ILE 95 CO 0.64 -0.17 1.40 -2.84 -1.23 0.00 0.00 174.94 172.73 2nrl s PRO 96 N 1.81 3.34 0.52 2.79 0.02 -1.26 -4.74 135.00 137.47 2nrl s PRO 96 Ca 0.07 2.33 0.20 0.00 0.02 0.00 0.00 61.00 63.62 2nrl s PRO 96 Cb -0.18 -2.41 1.34 0.00 0.02 0.00 0.00 34.50 33.28 2nrl s PRO 96 CO 0.11 -1.07 2.13 0.97 -0.33 0.00 0.00 177.00 178.81 2nrl h ILE 97 N 1.77 0.89 0.00 2.83 6.09 -1.97 -1.68 117.51 125.44 2nrl h ILE 97 Ca -0.51 -0.21 -0.01 0.00 -1.37 0.00 0.00 64.86 62.76 2nrl h ILE 97 Cb 1.29 1.12 -0.00 0.00 0.47 0.00 0.00 36.82 39.70 2nrl h ILE 97 CO 0.59 0.06 -0.05 -1.13 -3.07 0.00 0.00 178.15 174.55 2nrl h ASN 98 N 0.00 0.00 0.18 2.19 -0.73 -2.02 -2.31 115.58 112.89 2nrl h ASN 98 Ca -0.00 0.00 -0.02 0.00 1.87 0.00 0.00 56.30 58.15 2nrl h ASN 98 Cb 0.11 0.00 -0.00 0.00 0.27 0.00 0.00 38.32 38.70 2nrl h ASN 98 CO 0.01 0.05 -0.09 0.78 -0.37 0.00 0.00 177.43 177.80 2nrl h ASN 99 N 0.00 0.00 0.09 1.15 4.21 -1.66 -1.22 115.58 118.14 2nrl h ASN 99 Ca -0.00 0.00 -0.09 0.00 1.21 0.00 0.00 56.30 57.42 2nrl h ASN 99 Cb 0.08 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.27 2nrl h ASN 99 CO 0.01 0.09 -0.31 -0.26 -1.29 0.00 0.00 177.43 175.67 2nrl h PHE 100 N 0.00 0.38 -0.69 1.19 -1.00 -1.59 -1.99 116.94 113.23 2nrl h PHE 100 Ca -0.00 -0.08 -0.06 0.00 2.81 0.00 0.00 57.97 60.63 2nrl h PHE 100 Cb 0.20 -0.09 -0.03 0.00 3.61 0.00 0.00 35.95 39.64 2nrl h PHE 100 CO 0.00 0.61 0.18 0.87 -1.61 0.00 0.00 178.31 178.36 2nrl h LYS 101 N 0.29 1.08 -0.17 1.51 1.57 -1.35 -1.59 116.57 117.91 2nrl h LYS 101 Ca 0.04 -0.24 -0.01 0.00 -1.87 0.00 0.00 60.65 58.56 2nrl h LYS 101 Cb 0.69 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.84 2nrl h LYS 101 CO 0.05 0.94 0.05 -0.07 -0.57 0.00 0.00 179.45 179.85 2nrl h LEU 102 N 1.03 0.25 -0.99 2.94 3.38 -1.15 -2.34 115.31 118.43 2nrl h LEU 102 Ca 0.22 -0.22 -0.09 0.00 0.09 0.00 0.00 57.88 57.88 2nrl h LEU 102 Cb 0.34 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 41.01 2nrl h LEU 102 CO -0.00 0.40 -0.29 -0.29 0.09 0.00 0.00 178.44 178.35 2nrl h ILE 103 N 0.09 1.27 -0.17 1.22 2.10 -1.34 -2.19 117.51 118.48 2nrl h ILE 103 Ca 0.05 -1.29 0.05 0.00 1.08 0.00 0.00 64.86 64.74 2nrl h ILE 103 Cb 0.24 1.44 -0.05 0.00 -1.09 0.00 0.00 36.82 37.37 2nrl h ILE 103 CO -0.00 0.40 -0.13 -1.28 -1.08 0.00 0.00 178.15 176.06 2nrl h SER 104 N 0.33 -0.43 -0.32 2.19 0.87 -1.04 -0.57 113.55 114.59 2nrl h SER 104 Ca 0.05 0.09 -0.10 0.00 -1.23 0.00 0.00 61.79 60.60 2nrl h SER 104 Cb 0.68 0.22 -0.02 0.00 -0.44 0.00 0.00 62.40 62.85 2nrl h SER 104 CO 0.05 -0.17 -0.15 -0.33 -0.53 0.00 0.00 176.83 175.70 2nrl h GLU 105 N -0.14 0.77 -0.51 2.24 4.39 -1.25 -0.18 114.58 119.89 2nrl h GLU 105 Ca 0.11 -0.27 0.04 0.00 0.34 0.00 0.00 59.36 59.57 2nrl h GLU 105 Cb 0.30 -0.05 -0.04 0.00 -0.10 0.00 0.00 28.75 28.86 2nrl h GLU 105 CO -0.26 0.88 0.28 0.28 -1.16 0.00 0.00 179.01 179.03 2nrl h VAL 106 N 0.69 1.00 -0.87 3.13 2.07 -1.10 -2.36 116.25 118.80 2nrl h VAL 106 Ca 0.11 -0.19 -0.01 0.00 0.82 0.00 0.00 66.70 67.43 2nrl h VAL 106 Cb 0.64 0.40 -0.04 0.00 -1.52 0.00 0.00 31.29 30.77 2nrl h VAL 106 CO 0.04 0.10 0.49 0.25 0.02 0.00 0.00 177.57 178.47 2nrl h LEU 107 N 0.55 1.08 -0.44 2.57 5.85 -0.11 -0.03 115.31 124.78 2nrl h LEU 107 Ca 0.22 -0.09 0.04 0.00 0.84 0.00 0.00 57.88 58.88 2nrl h LEU 107 Cb 0.09 -0.28 -0.04 0.00 0.37 0.00 0.00 40.66 40.81 2nrl h LEU 107 CO -0.13 0.86 0.22 0.58 -0.34 0.00 0.00 178.44 179.63 2nrl h VAL 108 N 1.22 0.97 -0.40 1.05 2.07 -0.78 0.36 116.25 120.73 2nrl h VAL 108 Ca 0.31 -0.15 -0.06 0.00 0.82 0.00 0.00 66.70 67.62 2nrl h VAL 108 Cb 0.01 0.49 -0.02 0.00 -1.52 0.00 0.00 31.29 30.26 2nrl h VAL 108 CO -0.05 0.08 0.04 0.11 0.02 0.00 0.00 177.57 177.76 2nrl h LYS 109 N 0.44 0.69 -0.71 1.57 1.79 -0.96 -0.16 116.57 119.23 2nrl h LYS 109 Ca 0.19 -0.20 -0.02 0.00 -2.18 0.00 0.00 60.65 58.44 2nrl h LYS 109 Cb 0.10 -0.07 -0.03 0.00 -1.58 0.00 0.00 32.23 30.64 2nrl h LYS 109 CO -0.13 0.75 0.36 0.28 -1.08 0.00 0.00 179.45 179.63 2nrl h VAL 110 N 0.52 1.23 -0.21 0.50 2.07 -0.72 -1.42 116.25 118.22 2nrl h VAL 110 Ca 0.12 -0.61 -0.12 0.00 0.82 0.00 0.00 66.70 66.91 2nrl h VAL 110 Cb 0.42 0.33 -0.01 0.00 -1.52 0.00 0.00 31.29 30.51 2nrl h VAL 110 CO 0.01 0.26 -0.39 0.24 0.02 0.00 0.00 177.57 177.71 2nrl h MET 111 N 0.98 0.48 -0.67 1.57 2.86 -0.72 0.19 114.93 119.63 2nrl h MET 111 Ca 0.25 -0.23 0.02 0.00 -2.06 0.00 0.00 59.70 57.67 2nrl h MET 111 Cb 0.08 -0.00 -0.04 0.00 0.06 0.00 0.00 31.60 31.70 2nrl h MET 111 CO -0.03 0.80 0.42 0.37 1.06 0.00 0.00 176.91 179.52 2nrl h GLN 112 N 0.40 0.81 0.19 1.72 4.15 -0.72 -0.16 115.11 121.51 2nrl h GLN 112 Ca 0.04 -0.05 -0.31 0.00 0.77 0.00 0.00 58.65 59.10 2nrl h GLN 112 Cb 0.86 -0.18 0.03 0.00 0.21 0.00 0.00 27.48 28.40 2nrl h GLN 112 CO 0.07 0.54 -1.37 1.49 -1.93 0.00 0.00 178.83 177.63 2nrl h GLU 113 N 0.84 0.48 0.00 1.69 4.22 -0.93 -3.38 114.58 117.49 2nrl h GLU 113 Ca 0.26 -0.77 0.00 0.00 0.08 0.00 0.00 59.36 58.93 2nrl h GLU 113 Cb -0.01 0.28 0.00 0.00 0.50 0.00 0.00 28.75 29.52 2nrl h GLU 113 CO -0.09 1.36 -0.94 1.63 -2.18 0.00 0.00 179.01 178.79 2nrl n LYS 114 N -3.68 2.10 -0.03 1.92 4.76 0.65 -4.68 118.16 119.20 2nrl n LYS 114 Ca -0.14 -0.04 0.01 0.00 -2.87 0.00 0.00 58.31 55.27 2nrl n LYS 114 Cb 1.06 -1.09 0.01 0.00 -1.84 0.00 0.00 35.03 33.17 2nrl n LYS 114 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 2nrl n ALA 115 N -1.53 1.67 -1.46 7.82 0.00 -0.10 -4.90 120.51 122.02 2nrl n ALA 115 Ca 0.00 -0.95 -0.10 0.00 0.00 0.00 0.00 53.44 52.39 2nrl n ALA 115 Cb 0.20 -0.05 -0.04 0.00 0.00 0.00 0.00 19.45 19.56 2nrl n ALA 115 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2nrl n GLY 116 N -0.37 0.96 3.62 0.00 0.00 -1.04 -4.76 105.19 103.60 2nrl n GLY 116 Ca 0.01 -0.54 -0.43 0.00 0.00 0.00 0.00 46.02 45.06 2nrl n GLY 116 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2nrl s LEU 117 N -2.44 3.79 0.00 0.99 2.96 -1.02 -5.00 118.68 117.95 2nrl s LEU 117 Ca 0.00 0.86 -0.05 0.00 -0.22 0.00 0.00 54.13 54.72 2nrl s LEU 117 Cb 0.00 -3.54 0.12 0.00 0.50 0.00 0.00 46.19 43.26 2nrl s LEU 117 CO 0.00 -1.10 0.72 -0.90 -1.32 0.00 0.00 176.35 173.75 2nrl n ASP 118 N 7.55 0.43 -0.15 3.68 5.68 -1.26 -4.32 116.55 128.17 2nrl n ASP 118 Ca 0.13 -1.49 -0.04 0.00 -0.50 0.00 0.00 54.79 52.89 2nrl n ASP 118 Cb 0.48 -0.52 0.05 0.00 -1.14 0.00 0.00 41.12 39.99 2nrl n ASP 118 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 2nrl h ALA 119 N -1.24 0.56 -0.35 2.12 0.00 -2.00 0.20 119.26 118.55 2nrl h ALA 119 Ca -0.24 0.05 -0.08 0.00 0.00 0.00 0.00 54.91 54.65 2nrl h ALA 119 Cb 0.74 0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.54 2nrl h ALA 119 CO 0.20 -0.21 -0.11 0.78 0.00 0.00 0.00 179.25 179.91 2nrl h GLY 120 N 0.35 0.66 1.46 0.00 0.00 -2.00 -2.36 103.07 101.18 2nrl h GLY 120 Ca 0.22 -0.47 -0.09 0.00 0.00 0.00 0.00 47.33 46.99 2nrl h GLY 120 CO -0.21 0.43 -0.15 -1.33 0.00 0.00 0.00 176.54 175.28 2nrl h GLY 121 N 0.95 0.69 0.96 4.60 0.00 -1.57 -0.79 103.07 107.92 2nrl h GLY 121 Ca 0.10 -0.52 -0.02 0.00 0.00 0.00 0.00 47.33 46.89 2nrl h GLY 121 CO 0.03 0.48 0.21 1.46 0.00 0.00 0.00 176.54 178.72 2nrl h GLN 122 N 0.58 0.62 -0.50 4.80 4.20 -0.36 0.55 115.11 125.00 2nrl h GLN 122 Ca 0.10 -0.09 -0.02 0.00 0.06 0.00 0.00 58.65 58.70 2nrl h GLN 122 Cb 0.59 -0.11 -0.02 0.00 0.30 0.00 0.00 27.48 28.23 2nrl h GLN 122 CO 0.04 0.53 0.25 1.15 -0.67 0.00 0.00 178.83 180.14 2nrl h THR 123 N 0.56 1.19 -0.56 -0.54 2.02 -1.26 -0.80 112.91 113.53 2nrl h THR 123 Ca 0.15 -0.51 0.03 0.00 0.77 0.00 0.00 66.41 66.85 2nrl h THR 123 Cb 0.12 0.60 -0.04 0.00 -1.74 0.00 0.00 68.15 67.09 2nrl h THR 123 CO -0.02 0.21 0.33 0.00 0.37 0.00 0.00 175.52 176.41 2nrl h ALA 124 N 1.09 0.72 -0.53 6.16 0.00 -0.83 -0.18 119.26 125.69 2nrl h ALA 124 Ca 0.17 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 55.01 2nrl h ALA 124 Cb 0.10 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 2nrl h ALA 124 CO -0.02 0.04 0.06 1.25 0.00 0.00 0.00 179.25 180.58 2nrl h LEU 125 N 0.65 0.86 -1.13 0.00 5.85 -0.68 -0.28 115.31 120.59 2nrl h LEU 125 Ca 0.23 -0.28 0.03 0.00 0.84 0.00 0.00 57.88 58.70 2nrl h LEU 125 Cb 0.04 -0.23 -0.05 0.00 0.37 0.00 0.00 40.66 40.79 2nrl h LEU 125 CO -0.11 0.92 0.59 0.03 -0.34 0.00 0.00 178.44 179.54 2nrl h ARG 126 N 0.77 1.13 -0.22 1.25 3.08 -0.74 0.96 114.38 120.62 2nrl h ARG 126 Ca 0.16 -0.07 -0.02 0.00 0.07 0.00 0.00 59.98 60.12 2nrl h ARG 126 Cb 0.44 -0.25 -0.01 0.00 0.08 0.00 0.00 29.97 30.23 2nrl h ARG 126 CO 0.02 0.75 0.08 -0.91 -1.07 0.00 0.00 179.97 178.83 2nrl h ASN 127 N 1.16 0.31 -0.31 7.04 2.35 -0.56 0.51 115.58 126.08 2nrl h ASN 127 Ca 0.35 -0.19 -0.00 0.00 -0.55 0.00 0.00 56.30 55.91 2nrl h ASN 127 Cb -0.04 -0.08 -0.01 0.00 0.05 0.00 0.00 38.32 38.23 2nrl h ASN 127 CO -0.09 0.42 0.18 0.58 -1.65 0.00 0.00 177.43 176.86 2nrl h VAL 128 N 0.19 1.12 -0.37 2.81 2.07 -0.72 -1.26 116.25 120.08 2nrl h VAL 128 Ca 0.07 -0.29 -0.04 0.00 0.82 0.00 0.00 66.70 67.26 2nrl h VAL 128 Cb 0.21 0.75 -0.02 0.00 -1.52 0.00 0.00 31.29 30.71 2nrl h VAL 128 CO -0.00 0.12 0.04 0.24 0.02 0.00 0.00 177.57 177.99 2nrl h MET 129 N 0.39 0.57 -0.84 1.57 2.86 -0.73 -1.20 114.93 117.54 2nrl h MET 129 Ca 0.11 -0.11 -0.03 0.00 -2.06 0.00 0.00 59.70 57.61 2nrl h MET 129 Cb 0.03 -0.09 -0.04 0.00 0.06 0.00 0.00 31.60 31.57 2nrl h MET 129 CO -0.02 0.56 0.39 0.78 1.06 0.00 0.00 176.91 179.68 2nrl h GLY 130 N 0.83 1.31 0.96 8.32 0.00 -0.36 0.11 103.07 114.24 2nrl h GLY 130 Ca 0.12 -0.66 -0.00 0.00 0.00 0.00 0.00 47.33 46.79 2nrl h GLY 130 CO 0.00 0.63 0.12 -2.22 0.00 0.00 0.00 176.54 175.08 2nrl h ILE 131 N 1.20 1.10 -0.18 2.60 2.04 -0.62 -0.76 117.51 122.88 2nrl h ILE 131 Ca 0.29 -0.25 -0.00 0.00 1.00 0.00 0.00 64.86 65.90 2nrl h ILE 131 Cb 0.14 0.88 -0.01 0.00 -0.74 0.00 0.00 36.82 37.09 2nrl h ILE 131 CO -0.03 0.09 0.11 0.40 0.00 0.00 0.00 178.15 178.72 2nrl h ILE 132 N 0.25 1.08 -0.59 -0.67 2.04 -0.89 -1.65 117.51 117.09 2nrl h ILE 132 Ca 0.08 -0.21 -0.09 0.00 1.00 0.00 0.00 64.86 65.64 2nrl h ILE 132 Cb 0.04 0.89 -0.02 0.00 -0.74 0.00 0.00 36.82 36.99 2nrl h ILE 132 CO -0.01 0.08 0.02 0.40 0.00 0.00 0.00 178.15 178.63 2nrl h ILE 133 N 0.21 1.26 -0.51 -0.67 2.04 -0.73 -0.28 117.51 118.84 2nrl h ILE 133 Ca 0.07 -1.10 -0.07 0.00 1.00 0.00 0.00 64.86 64.75 2nrl h ILE 133 Cb 0.03 0.79 -0.02 0.00 -0.74 0.00 0.00 36.82 36.88 2nrl h ILE 133 CO -0.01 0.40 0.02 0.00 0.00 0.00 0.00 178.15 178.56 2nrl h ALA 134 N 1.08 1.08 -0.01 1.87 0.00 -0.98 0.10 119.26 122.40 2nrl h ALA 134 Ca 0.17 -0.26 -0.00 0.00 0.00 0.00 0.00 54.91 54.82 2nrl h ALA 134 Cb 0.51 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.10 2nrl h ALA 134 CO 0.03 0.58 0.00 -0.44 0.00 0.00 0.00 179.25 179.42 2nrl h ASP 135 N 0.79 0.01 -0.59 0.00 3.32 -0.89 -0.82 116.42 118.22 2nrl h ASP 135 Ca 0.15 -0.19 0.08 0.00 0.02 0.00 0.00 57.03 57.10 2nrl h ASP 135 Cb 0.44 -0.00 -0.06 0.00 0.22 0.00 0.00 39.33 39.93 2nrl h ASP 135 CO 0.02 0.19 0.26 -0.07 -1.72 0.00 0.00 179.24 177.92 2nrl h LEU 136 N -0.18 0.31 -0.74 1.55 3.38 -0.75 -0.96 115.31 117.93 2nrl h LEU 136 Ca 0.00 0.06 -0.05 0.00 0.09 0.00 0.00 57.88 57.98 2nrl h LEU 136 Cb 0.19 0.01 -0.03 0.00 0.09 0.00 0.00 40.66 40.92 2nrl h LEU 136 CO -0.00 0.20 0.28 -0.08 0.09 0.00 0.00 178.44 178.92 2nrl h GLU 137 N 0.47 1.12 -0.67 1.13 4.81 -0.63 0.20 114.58 121.01 2nrl h GLU 137 Ca 0.29 -0.22 -0.05 0.00 -0.13 0.00 0.00 59.36 59.25 2nrl h GLU 137 Cb 0.29 -0.18 -0.03 0.00 0.63 0.00 0.00 28.75 29.47 2nrl h GLU 137 CO -0.25 0.93 0.22 0.00 -0.73 0.00 0.00 179.01 179.18 2nrl h ALA 138 N 1.14 0.87 -0.40 2.92 0.00 -0.73 -1.14 119.26 121.92 2nrl h ALA 138 Ca 0.24 -0.20 -0.14 0.00 0.00 0.00 0.00 54.91 54.81 2nrl h ALA 138 Cb 0.24 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 2nrl h ALA 138 CO -0.02 0.53 -0.29 -0.91 0.00 0.00 0.00 179.25 178.56 2nrl h ASN 139 N 0.96 0.91 -0.60 0.00 2.35 -0.77 -1.96 115.58 116.47 2nrl h ASN 139 Ca 0.22 -0.37 0.09 0.00 -0.55 0.00 0.00 56.30 55.69 2nrl h ASN 139 Cb 0.27 -0.25 -0.07 0.00 0.05 0.00 0.00 38.32 38.32 2nrl h ASN 139 CO -0.01 1.13 0.23 1.88 -1.65 0.00 0.00 177.43 179.01 2nrl h TYR 140 N 0.74 0.41 -0.85 1.19 -1.99 -0.37 -2.10 116.97 114.00 2nrl h TYR 140 Ca 0.08 0.03 -0.03 0.00 2.00 0.00 0.00 58.73 60.81 2nrl h TYR 140 Cb 0.85 -0.09 -0.04 0.00 2.00 0.00 0.00 36.73 39.45 2nrl h TYR 140 CO 0.05 0.12 0.42 -0.22 -0.00 0.00 0.00 178.16 178.53 2nrl h LYS 141 N 0.42 1.21 0.00 4.88 3.64 -0.81 0.29 116.57 126.20 2nrl h LYS 141 Ca 0.30 -0.17 -0.00 0.00 -1.27 0.00 0.00 60.65 59.51 2nrl h LYS 141 Cb 0.35 -0.22 -0.00 0.00 -0.41 0.00 0.00 32.23 31.95 2nrl h LYS 141 CO -0.29 0.92 -0.00 0.93 -2.27 0.00 0.00 179.45 178.74 2nrl h GLU 142 N 1.20 0.00 -0.01 1.90 5.08 -0.73 -1.09 114.58 120.94 2nrl h GLU 142 Ca 0.29 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.65 2nrl h GLU 142 Cb 0.09 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.34 2nrl h GLU 142 CO -0.04 0.00 -0.14 1.28 -1.00 0.00 0.00 179.01 179.11 2nrl n LEU 143 N -4.40 0.68 0.00 1.33 4.77 -0.58 -4.95 117.00 113.86 2nrl n LEU 143 Ca -0.03 -0.10 0.00 0.00 -0.03 0.00 0.00 56.01 55.85 2nrl n LEU 143 Cb 0.09 -0.15 0.00 0.00 -2.33 0.00 0.00 43.42 41.03 2nrl n LEU 143 CO 0.33 0.13 0.00 0.61 -1.33 0.00 0.00 177.39 177.12 2nrl n GLY 144 N 1.29 0.93 3.17 -0.72 0.00 -0.41 -5.08 105.19 104.35 2nrl n GLY 144 Ca 0.14 -0.31 -0.33 0.00 0.00 0.00 0.00 46.02 45.52 2nrl n GLY 144 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2nrl s PHE 145 N -2.00 2.84 -2.73 1.61 0.08 -0.01 -4.99 117.98 112.77 2nrl s PHE 145 Ca 0.00 -1.49 0.26 0.00 0.12 0.00 0.00 56.93 55.82 2nrl s PHE 145 Cb 0.00 -1.97 0.65 0.00 -0.57 0.00 0.00 43.02 41.13 2nrl s PHE 145 CO 0.00 -0.75 1.52 0.43 -0.10 0.00 0.00 175.22 176.32