#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1nsw n THR 2 N 0.00 -4.92 -2.60 0.00 -1.04 0.16 -4.95 114.28 100.93 1nsw n THR 2 Ca 0.00 -0.35 -0.38 0.00 -2.04 0.00 0.00 64.05 61.28 1nsw n THR 2 Cb 0.00 -4.55 -0.05 0.00 -1.82 0.00 0.00 70.33 63.91 1nsw n THR 2 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1nsw s MET 3 N -5.72 4.48 -0.16 -2.82 0.23 -0.77 -4.78 119.30 109.77 1nsw s MET 3 Ca 0.19 1.56 -0.19 0.00 -1.03 0.00 0.00 55.69 56.21 1nsw s MET 3 Cb -0.08 -2.87 -0.04 0.00 -1.53 0.00 0.00 34.83 30.31 1nsw s MET 3 CO 0.74 0.13 0.52 0.99 -2.03 0.00 0.00 175.02 175.38 1nsw s THR 4 N -1.45 5.13 0.06 3.16 2.01 -1.26 -1.19 115.64 122.10 1nsw s THR 4 Ca 0.50 1.01 0.03 0.00 0.31 0.00 0.00 61.69 63.54 1nsw s THR 4 Cb -0.25 -3.85 -0.04 0.00 0.01 0.00 0.00 72.50 68.37 1nsw s THR 4 CO 0.31 0.23 0.03 -0.76 -0.69 0.00 0.00 174.62 173.75 1nsw s LEU 5 N 1.21 3.62 0.28 4.42 1.43 0.03 -4.93 118.68 124.74 1nsw s LEU 5 Ca 0.26 -0.05 0.02 0.00 -1.03 0.00 0.00 54.13 53.33 1nsw s LEU 5 Cb -0.15 -2.25 -0.04 0.00 0.03 0.00 0.00 46.19 43.77 1nsw s LEU 5 CO 0.10 0.21 0.14 0.42 0.23 0.00 0.00 176.35 177.45 1nsw s THR 6 N -1.27 0.36 0.59 5.49 -4.23 -1.26 -4.49 115.64 110.82 1nsw s THR 6 Ca 0.25 -2.00 0.28 0.00 -1.18 0.00 0.00 61.69 59.05 1nsw s THR 6 Cb -0.12 -2.55 0.36 0.00 1.34 0.00 0.00 72.50 71.53 1nsw s THR 6 CO 0.17 0.00 2.13 0.44 -0.54 0.00 0.00 174.62 176.82 1nsw h ASP 7 N 2.31 0.00 0.24 3.99 3.32 -1.90 0.09 116.42 124.47 1nsw h ASP 7 Ca -0.35 0.00 -0.32 0.00 0.02 0.00 0.00 57.03 56.38 1nsw h ASP 7 Cb 1.25 0.00 0.04 0.00 0.22 0.00 0.00 39.33 40.84 1nsw h ASP 7 CO 0.55 0.00 -1.40 0.00 -1.72 0.00 0.00 179.24 176.67 1nsw h ALA 8 N 1.81 -0.15 -0.01 3.45 0.00 -1.99 -3.38 119.26 118.98 1nsw h ALA 8 Ca 0.07 -0.84 0.00 0.00 0.00 0.00 0.00 54.91 54.15 1nsw h ALA 8 Cb 0.40 0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.36 1nsw h ALA 8 CO -0.00 0.65 -0.40 0.27 0.00 0.00 0.00 179.25 179.77 1nsw n ASN 9 N -3.77 1.46 0.06 0.00 0.23 -1.03 -4.78 115.26 107.43 1nsw n ASN 9 Ca -0.16 -1.23 -0.10 0.00 -0.53 0.00 0.00 54.58 52.55 1nsw n ASN 9 Cb 1.07 0.56 -0.06 0.00 -2.08 0.00 0.00 39.78 39.27 1nsw n ASN 9 CO 0.00 0.00 0.00 0.15 -0.93 0.00 0.00 177.26 176.48 1nsw h PHE 10 N 1.46 -0.98 -0.93 -2.53 3.57 -1.17 0.11 116.94 116.46 1nsw h PHE 10 Ca 0.00 0.03 0.15 0.00 3.53 0.00 0.00 57.97 61.68 1nsw h PHE 10 Cb 0.51 0.42 -0.08 0.00 2.79 0.00 0.00 35.95 39.59 1nsw h PHE 10 CO 0.00 -0.37 0.60 1.96 -2.23 0.00 0.00 178.31 178.26 1nsw h GLN 11 N -0.46 0.73 0.26 1.11 1.08 -1.86 0.32 115.11 116.29 1nsw h GLN 11 Ca -0.00 -0.04 -0.01 0.00 -1.45 0.00 0.00 58.65 57.14 1nsw h GLN 11 Cb 0.47 -0.16 0.00 0.00 -0.05 0.00 0.00 27.48 27.74 1nsw h GLN 11 CO -0.20 0.48 -0.12 0.37 -0.95 0.00 0.00 178.83 178.41 1nsw h GLN 12 N 0.75 -0.34 -0.31 1.46 4.15 -1.79 -2.30 115.11 116.74 1nsw h GLN 12 Ca 0.48 0.02 -0.02 0.00 0.77 0.00 0.00 58.65 59.90 1nsw h GLN 12 Cb 0.73 0.08 -0.02 0.00 0.21 0.00 0.00 27.48 28.48 1nsw h GLN 12 CO -0.24 -0.09 0.08 0.00 -1.93 0.00 0.00 178.83 176.65 1nsw h ALA 13 N 0.13 1.58 0.00 3.38 0.00 0.12 -1.76 119.26 122.72 1nsw h ALA 13 Ca -0.04 -0.12 -0.07 0.00 0.00 0.00 0.00 54.91 54.68 1nsw h ALA 13 Cb 0.40 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.05 1nsw h ALA 13 CO 0.06 0.32 -0.36 0.82 0.00 0.00 0.00 179.25 180.10 1nsw h ILE 14 N 0.43 1.07 0.00 0.00 5.03 -0.31 0.47 117.51 124.20 1nsw h ILE 14 Ca 0.11 -1.30 0.00 0.00 -0.12 0.00 0.00 64.86 63.54 1nsw h ILE 14 Cb 0.16 1.74 0.00 0.00 -3.03 0.00 0.00 36.82 35.69 1nsw h ILE 14 CO -0.01 0.35 0.00 0.00 -0.68 0.00 0.00 178.15 177.81 1nsw n GLN 15 N -3.85 0.96 -1.46 2.37 1.13 -0.66 -2.56 117.38 113.31 1nsw n GLN 15 Ca -0.01 0.00 -0.50 0.00 -1.94 0.00 0.00 57.00 54.54 1nsw n GLN 15 Cb 0.43 -1.26 -0.04 0.00 0.11 0.00 0.00 30.24 29.48 1nsw n GLN 15 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1nsw n GLY 16 N 0.22 -1.10 2.27 1.08 0.00 0.17 -4.71 105.19 103.11 1nsw n GLY 16 Ca 0.00 0.45 -0.28 0.00 0.00 0.00 0.00 46.02 46.19 1nsw n GLY 16 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1nsw n ASP 17 N 1.82 7.03 0.00 1.61 9.92 -1.26 -4.57 116.55 131.10 1nsw n ASP 17 Ca 0.17 -2.48 0.00 0.00 -0.53 0.00 0.00 54.79 51.95 1nsw n ASP 17 Cb 0.22 -1.42 0.00 0.00 -0.64 0.00 0.00 41.12 39.28 1nsw n ASP 17 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1nsw n GLY 18 N 3.28 2.39 3.77 0.44 0.00 -1.26 -5.13 105.19 108.67 1nsw n GLY 18 Ca 0.62 -1.11 -0.38 0.00 0.00 0.00 0.00 46.02 45.15 1nsw n GLY 18 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 1nsw s PRO 19 N -2.02 3.70 -0.06 1.61 0.02 -1.26 -4.61 135.00 132.38 1nsw s PRO 19 Ca 0.00 1.96 0.01 0.00 0.02 0.00 0.00 61.00 62.99 1nsw s PRO 19 Cb 0.00 -2.48 0.02 0.00 0.02 0.00 0.00 34.50 32.06 1nsw s PRO 19 CO 0.00 -0.65 -0.07 0.08 -0.33 0.00 0.00 177.00 176.03 1nsw s VAL 20 N -1.42 0.78 -0.34 3.83 1.01 -0.72 -1.88 120.40 121.66 1nsw s VAL 20 Ca 0.63 -0.25 -0.11 0.00 0.00 0.00 0.00 61.98 62.25 1nsw s VAL 20 Cb -0.33 -0.77 0.00 0.00 0.00 0.00 0.00 36.38 35.28 1nsw s VAL 20 CO 0.41 0.29 0.20 -0.22 0.00 0.00 0.00 175.10 175.78 1nsw s LEU 21 N 0.97 4.46 -0.21 3.92 2.96 0.13 -1.08 118.68 129.82 1nsw s LEU 21 Ca -0.10 -0.65 -0.12 0.00 -0.22 0.00 0.00 54.13 53.04 1nsw s LEU 21 Cb -0.15 -2.05 -0.05 0.00 0.50 0.00 0.00 46.19 44.44 1nsw s LEU 21 CO 0.00 -0.28 0.22 -0.69 -1.32 0.00 0.00 176.35 174.29 1nsw s VAL 22 N 1.63 5.33 -0.36 1.68 1.01 -0.51 -0.42 120.40 128.75 1nsw s VAL 22 Ca 0.04 0.34 -0.12 0.00 0.00 0.00 0.00 61.98 62.24 1nsw s VAL 22 Cb -0.18 -3.56 0.01 0.00 0.00 0.00 0.00 36.38 32.65 1nsw s VAL 22 CO 0.08 0.35 0.23 -0.62 0.00 0.00 0.00 175.10 175.14 1nsw s ASP 23 N 0.85 5.89 -0.23 3.32 2.15 0.11 -1.68 116.67 127.09 1nsw s ASP 23 Ca 0.11 -0.71 -0.21 0.00 0.43 0.00 0.00 52.55 52.17 1nsw s ASP 23 Cb -0.13 -2.09 -0.02 0.00 -0.30 0.00 0.00 42.92 40.38 1nsw s ASP 23 CO 0.04 -0.32 0.66 -0.36 -0.17 0.00 0.00 175.17 175.02 1nsw s PHE 24 N 1.65 3.32 0.31 -5.34 0.40 -0.16 -0.93 117.98 117.22 1nsw s PHE 24 Ca 0.04 0.90 -0.01 0.00 -0.60 0.00 0.00 56.93 57.27 1nsw s PHE 24 Cb -0.18 -2.86 -0.01 0.00 0.51 0.00 0.00 43.02 40.48 1nsw s PHE 24 CO 0.09 -0.28 0.37 1.67 0.70 0.00 0.00 175.22 177.76 1nsw s TRP 25 N 2.34 1.20 0.06 0.36 1.48 -0.79 -3.51 118.94 120.08 1nsw s TRP 25 Ca 0.28 -1.35 -0.21 0.00 -1.06 0.00 0.00 56.10 53.76 1nsw s TRP 25 Cb -0.16 -0.30 0.05 0.00 -1.16 0.00 0.00 33.47 31.90 1nsw s TRP 25 CO 0.09 -0.97 0.50 0.00 -4.06 0.00 0.00 176.95 172.51 1nsw s ALA 26 N -3.43 -1.25 -0.09 2.67 0.00 -1.26 -0.79 121.76 117.60 1nsw s ALA 26 Ca 0.34 0.49 0.30 0.00 0.00 0.00 0.00 51.96 53.09 1nsw s ALA 26 Cb 0.02 0.43 1.30 0.00 0.00 0.00 0.00 23.12 24.86 1nsw s ALA 26 CO 0.20 -0.52 1.89 0.00 0.00 0.00 0.00 175.76 177.33 1nsw h ALA 27 N 2.74 1.00 -0.01 0.00 0.00 -2.02 -2.31 119.26 118.67 1nsw h ALA 27 Ca -0.31 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.60 1nsw h ALA 27 Cb 1.22 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.01 1nsw h ALA 27 CO 0.42 0.00 -0.15 -2.67 0.00 0.00 0.00 179.25 176.85 1nsw n TRP 28 N -2.71 0.00 -3.16 0.00 4.27 -1.26 -4.84 117.44 109.74 1nsw n TRP 28 Ca 0.01 0.00 -0.44 0.00 -3.89 0.00 0.00 57.50 53.17 1nsw n TRP 28 Cb 0.24 -0.06 -0.05 0.00 -1.36 0.00 0.00 31.31 30.08 1nsw n TRP 28 CO 0.00 0.00 0.00 0.00 -2.29 0.00 0.00 177.69 175.40 1nsw h GLY 30 N 9.74 -0.38 2.00 0.00 0.00 -1.88 -1.52 103.07 111.02 1nsw h GLY 30 Ca -0.29 0.17 -0.02 0.00 0.00 0.00 0.00 47.33 47.20 1nsw h GLY 30 CO 1.03 -0.16 -0.10 -2.55 0.00 0.00 0.00 176.54 174.76 1nsw h PRO 31 N -0.38 0.00 -0.26 4.80 0.11 -1.93 -0.89 132.00 133.44 1nsw h PRO 31 Ca -0.02 0.00 -0.06 0.00 0.11 0.00 0.00 66.00 66.03 1nsw h PRO 31 Cb 0.33 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.43 1nsw h PRO 31 CO 0.01 0.10 -0.09 0.00 -0.21 0.00 0.00 178.00 177.81 1nsw h ARG 33 N 0.27 1.00 -0.37 0.00 2.47 -0.41 -1.97 114.38 115.36 1nsw h ARG 33 Ca 0.06 -0.18 -0.03 0.00 -1.26 0.00 0.00 59.98 58.57 1nsw h ARG 33 Cb 0.57 -0.16 -0.02 0.00 -1.65 0.00 0.00 29.97 28.71 1nsw h ARG 33 CO 0.03 0.84 0.11 0.52 0.56 0.00 0.00 179.97 182.03 1nsw h MET 34 N 0.97 0.54 0.00 0.04 2.86 -1.00 -2.28 114.93 116.06 1nsw h MET 34 Ca 0.22 -0.08 -0.07 0.00 -2.06 0.00 0.00 59.70 57.71 1nsw h MET 34 Cb 0.23 -0.10 -0.01 0.00 0.06 0.00 0.00 31.60 31.79 1nsw h MET 34 CO -0.01 0.48 -0.33 0.52 1.06 0.00 0.00 176.91 178.62 1nsw h MET 35 N 0.53 0.00 -0.32 1.72 2.86 -0.47 -3.36 114.93 115.89 1nsw h MET 35 Ca 0.13 0.00 0.07 0.00 -2.06 0.00 0.00 59.70 57.84 1nsw h MET 35 Cb 0.17 0.00 -0.07 0.00 0.06 0.00 0.00 31.60 31.76 1nsw h MET 35 CO -0.01 0.33 -0.15 0.00 1.06 0.00 0.00 176.91 178.15 1nsw h ALA 36 N 1.67 0.11 -0.41 6.32 0.00 -0.85 -1.17 119.26 124.93 1nsw h ALA 36 Ca -0.00 0.12 -0.04 0.00 0.00 0.00 0.00 54.91 54.98 1nsw h ALA 36 Cb 0.98 0.36 -0.02 0.00 0.00 0.00 0.00 17.79 19.11 1nsw h ALA 36 CO 0.04 -0.53 0.07 -1.00 0.00 0.00 0.00 179.25 177.83 1nsw h PRO 37 N -0.09 0.62 -0.48 0.00 0.13 -1.74 -2.77 132.00 127.67 1nsw h PRO 37 Ca 0.16 -0.12 -0.01 0.00 -0.87 0.00 0.00 66.00 65.16 1nsw h PRO 37 Cb 0.34 -0.10 -0.02 0.00 0.13 0.00 0.00 31.00 31.35 1nsw h PRO 37 CO -0.38 0.60 0.26 0.28 -0.23 0.00 0.00 178.00 178.52 1nsw h VAL 38 N 0.60 1.17 -0.45 1.56 2.07 -1.46 -2.91 116.25 116.85 1nsw h VAL 38 Ca 0.14 -0.44 -0.07 0.00 0.82 0.00 0.00 66.70 67.14 1nsw h VAL 38 Cb 0.28 0.58 -0.02 0.00 -1.52 0.00 0.00 31.29 30.61 1nsw h VAL 38 CO 0.00 0.18 -0.02 -0.07 0.02 0.00 0.00 177.57 177.69 1nsw h LEU 39 N 0.64 0.71 -0.85 2.57 3.38 -1.09 -2.27 115.31 118.40 1nsw h LEU 39 Ca 0.17 -0.17 -0.05 0.00 0.09 0.00 0.00 57.88 57.92 1nsw h LEU 39 Cb 0.06 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 40.58 1nsw h LEU 39 CO -0.03 0.79 0.28 -0.33 0.09 0.00 0.00 178.44 179.25 1nsw h GLU 40 N 0.69 1.13 -0.35 1.13 5.08 -1.33 0.16 114.58 121.09 1nsw h GLU 40 Ca 0.13 -0.21 -0.13 0.00 -1.00 0.00 0.00 59.36 58.16 1nsw h GLU 40 Cb 0.45 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.51 1nsw h GLU 40 CO 0.02 0.93 -0.31 0.93 -1.00 0.00 0.00 179.01 179.58 1nsw h GLU 41 N 1.10 0.76 -0.24 2.33 4.39 -1.32 -2.17 114.58 119.42 1nsw h GLU 41 Ca 0.25 -0.35 -0.05 0.00 0.34 0.00 0.00 59.36 59.55 1nsw h GLU 41 Cb 0.23 -0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 28.86 1nsw h GLU 41 CO -0.02 0.97 -0.03 0.35 -1.16 0.00 0.00 179.01 179.12 1nsw h PHE 42 N 0.64 0.50 -0.29 4.33 3.57 -1.00 -2.62 116.94 122.08 1nsw h PHE 42 Ca 0.07 -0.10 0.08 0.00 3.53 0.00 0.00 57.97 61.56 1nsw h PHE 42 Cb 0.84 -0.13 -0.01 0.00 2.79 0.00 0.00 35.95 39.44 1nsw h PHE 42 CO 0.04 0.65 0.23 0.00 -2.23 0.00 0.00 178.31 177.00 1nsw h ALA 43 N 0.78 2.19 0.27 2.41 0.00 -0.50 -2.72 119.26 121.69 1nsw h ALA 43 Ca 0.07 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 1nsw h ALA 43 Cb 0.47 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.28 1nsw h ALA 43 CO 0.02 -0.38 -0.13 1.49 0.00 0.00 0.00 179.25 180.25 1nsw h GLU 44 N 0.00 -0.34 -0.12 0.00 4.81 -1.03 -0.64 114.58 117.25 1nsw h GLU 44 Ca 0.14 0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.39 1nsw h GLU 44 Cb 0.59 0.08 0.00 0.00 0.63 0.00 0.00 28.75 30.05 1nsw h GLU 44 CO -0.00 -0.23 0.00 0.00 -0.73 0.00 0.00 179.01 178.05 1nsw n ALA 45 N -2.34 2.12 -1.99 2.92 0.00 -1.07 -2.19 120.51 117.96 1nsw n ALA 45 Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.40 1nsw n ALA 45 Cb 0.14 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.59 1nsw n ALA 45 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1nsw n HIS 46 N -0.38 0.00 0.27 0.00 8.25 -1.04 -4.88 115.22 117.44 1nsw n HIS 46 Ca 0.00 0.00 0.14 0.00 -0.26 0.00 0.00 57.72 57.60 1nsw n HIS 46 Cb 0.03 0.01 0.71 0.00 1.12 0.00 0.00 29.99 31.86 1nsw n HIS 46 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1nsw h ALA 47 N 0.00 1.00 0.00 -1.41 0.00 -0.61 0.10 119.26 118.34 1nsw h ALA 47 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1nsw h ALA 47 Cb 1.32 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.11 1nsw h ALA 47 CO 0.00 0.00 -0.47 0.38 0.00 0.00 0.00 179.25 179.16 1nsw h ASP 48 N 0.00 0.00 0.00 0.00 2.03 -1.86 -3.37 116.42 113.22 1nsw h ASP 48 Ca 0.00 -0.15 0.00 0.00 -0.73 0.00 0.00 57.03 56.15 1nsw h ASP 48 Cb 0.14 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.64 1nsw h ASP 48 CO 0.00 0.07 -0.77 0.29 -1.03 0.00 0.00 179.24 177.81 1nsw n LYS 49 N -2.20 2.41 -3.57 4.15 5.02 0.01 -5.07 118.16 118.90 1nsw n LYS 49 Ca 0.04 -0.02 -0.14 0.00 -2.02 0.00 0.00 58.31 56.17 1nsw n LYS 49 Cb 0.44 -0.92 -0.05 0.00 -0.02 0.00 0.00 35.03 34.48 1nsw n LYS 49 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 1nsw s VAL 50 N -1.88 0.03 -0.06 -0.18 0.11 0.14 -4.31 120.40 114.24 1nsw s VAL 50 Ca -0.00 -0.21 0.04 0.00 -2.93 0.00 0.00 61.98 58.87 1nsw s VAL 50 Cb 0.02 -0.97 -0.02 0.00 -1.53 0.00 0.00 36.38 33.88 1nsw s VAL 50 CO 0.15 -0.12 -0.17 -0.89 -3.33 0.00 0.00 175.10 170.74 1nsw s THR 51 N -2.35 2.82 -0.17 5.04 2.01 -0.79 -4.30 115.64 117.90 1nsw s THR 51 Ca -0.06 -0.80 -0.06 0.00 0.31 0.00 0.00 61.69 61.08 1nsw s THR 51 Cb -0.01 -2.10 -0.04 0.00 0.01 0.00 0.00 72.50 70.37 1nsw s THR 51 CO -0.01 0.57 0.03 -0.69 -0.69 0.00 0.00 174.62 173.84 1nsw s VAL 52 N -0.42 4.54 0.11 3.82 1.01 -1.26 0.18 120.40 128.38 1nsw s VAL 52 Ca 0.05 -0.13 0.04 0.00 0.00 0.00 0.00 61.98 61.94 1nsw s VAL 52 Cb -0.12 -3.02 -0.04 0.00 0.00 0.00 0.00 36.38 33.20 1nsw s VAL 52 CO 0.02 0.48 -0.10 0.00 0.00 0.00 0.00 175.10 175.50 1nsw s ALA 53 N 0.23 1.23 -0.06 5.51 0.00 0.44 0.36 121.76 129.47 1nsw s ALA 53 Ca 0.02 -1.28 0.05 0.00 0.00 0.00 0.00 51.96 50.75 1nsw s ALA 53 Cb -0.13 0.03 -0.01 0.00 0.00 0.00 0.00 23.12 23.01 1nsw s ALA 53 CO 0.01 -0.04 -0.23 0.15 0.00 0.00 0.00 175.76 175.64 1nsw s LYS 54 N -3.06 2.63 -0.19 0.00 1.02 -0.33 0.09 119.74 119.90 1nsw s LYS 54 Ca 0.09 -0.87 -0.00 0.00 0.02 0.00 0.00 55.97 55.21 1nsw s LYS 54 Cb -0.01 -2.22 0.05 0.00 -0.52 0.00 0.00 37.83 35.12 1nsw s LYS 54 CO 0.00 0.38 -0.04 -1.17 -0.92 0.00 0.00 175.35 173.60 1nsw s LEU 55 N -0.15 1.85 -0.27 3.17 2.96 -0.11 -0.79 118.68 125.33 1nsw s LEU 55 Ca -0.03 -0.84 -0.29 0.00 -0.22 0.00 0.00 54.13 52.75 1nsw s LEU 55 Cb -0.14 -0.96 0.01 0.00 0.50 0.00 0.00 46.19 45.61 1nsw s LEU 55 CO 0.04 -0.21 1.06 0.21 -1.32 0.00 0.00 176.35 176.12 1nsw s ASN 56 N 1.59 7.02 0.41 3.68 3.84 -1.26 -1.88 114.94 128.34 1nsw s ASN 56 Ca -0.01 1.22 0.18 0.00 0.21 0.00 0.00 52.86 54.45 1nsw s ASN 56 Cb -0.17 -2.54 0.91 0.00 -0.55 0.00 0.00 41.25 38.91 1nsw s ASN 56 CO -0.07 -0.77 1.88 -0.37 -2.79 0.00 0.00 177.10 174.98 1nsw h VAL 57 N 5.59 1.01 -0.35 -5.21 -1.51 -1.27 -2.18 116.25 112.32 1nsw h VAL 57 Ca -0.20 -1.09 -0.11 0.00 -1.23 0.00 0.00 66.70 64.08 1nsw h VAL 57 Cb 1.06 1.62 -0.01 0.00 -2.13 0.00 0.00 31.29 31.83 1nsw h VAL 57 CO 1.01 0.29 -0.21 0.44 -1.23 0.00 0.00 177.57 177.86 1nsw h ASP 58 N 0.00 0.69 0.36 4.19 3.32 -1.92 -3.21 116.42 119.85 1nsw h ASP 58 Ca -0.00 -0.24 0.00 0.00 0.02 0.00 0.00 57.03 56.81 1nsw h ASP 58 Cb 0.60 -0.19 0.00 0.00 0.22 0.00 0.00 39.33 39.96 1nsw h ASP 58 CO 0.04 0.89 -0.73 -0.62 -1.72 0.00 0.00 179.24 177.10 1nsw n GLU 59 N -4.12 0.06 -3.28 3.56 1.02 -1.09 -4.63 120.64 112.16 1nsw n GLU 59 Ca 0.00 0.00 -0.25 0.00 -0.02 0.00 0.00 57.16 56.89 1nsw n GLU 59 Cb 0.41 -1.52 -0.07 0.00 -0.02 0.00 0.00 31.44 30.24 1nsw n GLU 59 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 1nsw n ASN 60 N -1.60 1.96 -0.11 1.62 3.02 -0.84 -4.85 115.26 114.46 1nsw n ASN 60 Ca 0.04 -3.08 0.07 0.00 -0.03 0.00 0.00 54.58 51.58 1nsw n ASN 60 Cb 0.35 -0.65 0.40 0.00 -0.61 0.00 0.00 39.78 39.27 1nsw n ASN 60 CO 0.00 0.00 0.00 1.55 -2.62 0.00 0.00 177.26 176.19 1nsw h PRO 61 N 3.98 0.62 -0.01 3.52 0.13 -1.82 -2.44 132.00 135.98 1nsw h PRO 61 Ca 0.13 -0.04 -0.00 0.00 -0.87 0.00 0.00 66.00 65.22 1nsw h PRO 61 Cb 0.77 -0.14 -0.00 0.00 0.13 0.00 0.00 31.00 31.76 1nsw h PRO 61 CO 0.64 0.41 -0.00 0.93 -0.23 0.00 0.00 178.00 179.75 1nsw h GLU 62 N 0.64 0.03 -0.27 0.86 4.39 -1.93 -0.29 114.58 118.00 1nsw h GLU 62 Ca 0.26 -0.01 -0.00 0.00 0.34 0.00 0.00 59.36 59.95 1nsw h GLU 62 Cb 0.21 -0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.85 1nsw h GLU 62 CO -0.08 0.37 0.15 1.15 -1.16 0.00 0.00 179.01 179.45 1nsw h THR 63 N -0.32 1.12 -0.39 1.13 2.02 -1.91 0.45 112.91 115.00 1nsw h THR 63 Ca 0.00 -0.30 0.07 0.00 0.77 0.00 0.00 66.41 66.96 1nsw h THR 63 Cb 0.36 0.83 -0.07 0.00 -1.74 0.00 0.00 68.15 67.53 1nsw h THR 63 CO 0.00 0.11 -0.03 0.74 0.37 0.00 0.00 175.52 176.71 1nsw h THR 64 N 0.32 0.67 -0.31 3.16 2.02 -1.40 -1.00 112.91 116.37 1nsw h THR 64 Ca 0.09 -0.02 -0.13 0.00 0.77 0.00 0.00 66.41 67.12 1nsw h THR 64 Cb 0.05 0.60 -0.00 0.00 -1.74 0.00 0.00 68.15 67.05 1nsw h THR 64 CO -0.02 0.01 -0.32 0.77 0.37 0.00 0.00 175.52 176.33 1nsw h SER 65 N 0.07 0.82 -0.72 4.18 4.64 -0.74 -1.67 113.55 120.12 1nsw h SER 65 Ca 0.19 -0.48 0.14 0.00 -0.47 0.00 0.00 61.79 61.17 1nsw h SER 65 Cb 0.28 -0.23 -0.09 0.00 -0.31 0.00 0.00 62.40 62.05 1nsw h SER 65 CO -0.35 1.13 0.26 1.56 -0.87 0.00 0.00 176.83 178.56 1nsw h GLN 66 N 0.52 0.38 -0.62 4.77 4.20 0.42 -1.30 115.11 123.49 1nsw h GLN 66 Ca 0.05 -0.02 0.00 0.00 0.06 0.00 0.00 58.65 58.73 1nsw h GLN 66 Cb 0.90 -0.09 0.00 0.00 0.30 0.00 0.00 27.48 28.60 1nsw h GLN 66 CO 0.08 0.25 0.00 1.19 -0.67 0.00 0.00 178.83 179.68 1nsw n PHE 67 N -5.04 1.04 -3.85 2.96 3.01 -0.43 -4.96 117.46 110.20 1nsw n PHE 67 Ca 0.13 -0.45 -0.26 0.00 1.01 0.00 0.00 57.45 57.88 1nsw n PHE 67 Cb 0.39 -0.12 0.02 0.00 -0.01 0.00 0.00 39.48 39.77 1nsw n PHE 67 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1nsw n GLY 68 N 1.20 -0.38 3.59 1.37 0.00 -0.49 -4.90 105.19 105.58 1nsw n GLY 68 Ca 0.21 0.16 -0.43 0.00 0.00 0.00 0.00 46.02 45.96 1nsw n GLY 68 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1nsw s ILE 69 N -3.53 4.22 -0.39 -0.61 -1.09 -0.67 -4.82 121.20 114.30 1nsw s ILE 69 Ca 0.32 1.04 0.11 0.00 -2.23 0.00 0.00 60.65 59.89 1nsw s ILE 69 Cb -0.16 -4.60 -0.13 0.00 -1.58 0.00 0.00 42.46 35.99 1nsw s ILE 69 CO 0.83 -1.06 0.40 0.23 -1.23 0.00 0.00 174.94 174.12 1nsw n MET 70 N 7.85 2.80 -3.80 2.79 2.81 -1.26 -4.87 117.12 123.44 1nsw n MET 70 Ca 0.10 -0.02 -0.13 0.00 -1.81 0.00 0.00 57.70 55.84 1nsw n MET 70 Cb 0.49 -1.06 -0.14 0.00 -0.71 0.00 0.00 33.22 31.81 1nsw n MET 70 CO 0.00 0.00 0.00 0.45 1.51 0.00 0.00 175.97 177.93 1nsw s SER 71 N -2.28 -0.11 0.06 7.83 0.15 -1.26 -5.16 113.70 112.93 1nsw s SER 71 Ca 0.02 0.25 0.04 0.00 0.70 0.00 0.00 55.95 56.97 1nsw s SER 71 Cb 0.08 0.21 -0.03 0.00 -1.71 0.00 0.00 66.02 64.57 1nsw s SER 71 CO 0.44 -0.08 -0.12 0.27 1.20 0.00 0.00 173.24 174.95 1nsw s ILE 72 N 0.48 0.94 0.61 6.45 -4.36 -1.26 -4.14 121.20 119.92 1nsw s ILE 72 Ca -0.03 -1.20 -0.17 0.00 -0.26 0.00 0.00 60.65 58.98 1nsw s ILE 72 Cb -0.05 -0.93 -0.03 0.00 1.25 0.00 0.00 42.46 42.71 1nsw s ILE 72 CO -0.02 -0.24 1.13 -2.16 0.24 0.00 0.00 174.94 173.88 1nsw s PRO 73 N -1.62 3.03 -0.08 0.37 0.04 -1.26 -4.87 135.00 130.61 1nsw s PRO 73 Ca -0.04 1.53 -0.08 0.00 0.04 0.00 0.00 61.00 62.45 1nsw s PRO 73 Cb -0.10 -1.97 0.02 0.00 0.04 0.00 0.00 34.50 32.50 1nsw s PRO 73 CO 0.02 -1.09 0.22 0.99 0.04 0.00 0.00 177.00 177.18 1nsw s THR 74 N -2.03 0.01 0.01 1.26 2.01 -1.23 -0.83 115.64 114.84 1nsw s THR 74 Ca 0.70 -0.06 0.07 0.00 0.31 0.00 0.00 61.69 62.72 1nsw s THR 74 Cb -0.23 -0.34 -0.02 0.00 0.01 0.00 0.00 72.50 71.92 1nsw s THR 74 CO 0.35 -0.03 -0.23 -0.76 -0.69 0.00 0.00 174.62 173.26 1nsw s LEU 75 N -0.02 2.09 -0.09 4.42 1.43 0.09 -0.99 118.68 125.61 1nsw s LEU 75 Ca -0.01 -0.46 0.00 0.00 -1.03 0.00 0.00 54.13 52.63 1nsw s LEU 75 Cb -0.02 -1.13 0.02 0.00 0.03 0.00 0.00 46.19 45.09 1nsw s LEU 75 CO 0.01 0.24 -0.08 -0.63 0.23 0.00 0.00 176.35 176.12 1nsw s ILE 76 N -0.64 0.94 -0.13 -0.59 1.01 -0.67 -0.61 121.20 120.51 1nsw s ILE 76 Ca 0.09 -0.28 -0.17 0.00 0.00 0.00 0.00 60.65 60.29 1nsw s ILE 76 Cb -0.09 -0.94 -0.04 0.00 0.01 0.00 0.00 42.46 41.40 1nsw s ILE 76 CO 0.00 0.34 0.44 -0.22 0.00 0.00 0.00 174.94 175.50 1nsw s LEU 77 N 1.38 4.27 -0.07 2.97 2.96 0.48 -1.43 118.68 129.24 1nsw s LEU 77 Ca -0.02 0.75 0.02 0.00 -0.22 0.00 0.00 54.13 54.67 1nsw s LEU 77 Cb -0.14 -2.63 -0.02 0.00 0.50 0.00 0.00 46.19 43.90 1nsw s LEU 77 CO -0.04 0.02 -0.13 -0.36 -1.32 0.00 0.00 176.35 174.52 1nsw s PHE 78 N 0.60 2.77 -0.16 5.38 0.08 -0.24 0.06 117.98 126.47 1nsw s PHE 78 Ca 0.24 -0.22 -0.02 0.00 0.12 0.00 0.00 56.93 57.05 1nsw s PHE 78 Cb -0.15 -1.69 0.05 0.00 -0.57 0.00 0.00 43.02 40.66 1nsw s PHE 78 CO 0.09 0.13 0.02 0.21 -0.10 0.00 0.00 175.22 175.57 1nsw s LYS 79 N -0.52 0.74 -0.36 0.44 2.20 -0.15 -1.75 119.74 120.33 1nsw s LYS 79 Ca 0.07 -0.31 0.00 0.00 -0.36 0.00 0.00 55.97 55.38 1nsw s LYS 79 Cb -0.12 -1.83 0.00 0.00 -1.51 0.00 0.00 37.83 34.38 1nsw s LYS 79 CO 0.02 -0.54 0.00 0.41 -0.36 0.00 0.00 175.35 174.88 1nsw n GLY 80 N 5.05 0.44 2.72 5.54 0.00 -1.26 -3.16 105.19 114.52 1nsw n GLY 80 Ca -0.09 -0.81 0.00 0.00 0.00 0.00 0.00 46.02 45.12 1nsw n GLY 80 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1nsw n GLY 81 N -1.75 1.19 3.54 -0.02 0.00 -1.06 -4.92 105.19 102.17 1nsw n GLY 81 Ca -0.04 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.66 1nsw n GLY 81 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1nsw s ARG 82 N -0.09 2.44 0.10 1.61 3.52 -1.19 -4.76 118.95 120.57 1nsw s ARG 82 Ca 0.00 -0.77 -0.31 0.00 -0.13 0.00 0.00 55.73 54.52 1nsw s ARG 82 Cb 0.00 -2.41 -0.07 0.00 -1.56 0.00 0.00 34.95 30.91 1nsw s ARG 82 CO 0.00 0.59 1.26 -1.25 -0.81 0.00 0.00 175.30 175.09 1nsw s PRO 83 N -1.29 4.40 -0.00 5.12 0.04 -1.26 -0.97 135.00 141.03 1nsw s PRO 83 Ca 0.15 1.89 0.04 0.00 0.04 0.00 0.00 61.00 63.12 1nsw s PRO 83 Cb -0.11 -3.30 -0.05 0.00 0.04 0.00 0.00 34.50 31.08 1nsw s PRO 83 CO 0.06 -0.29 0.11 1.33 0.04 0.00 0.00 177.00 178.25 1nsw n VAL 84 N 3.70 0.00 -3.63 -0.36 0.24 0.11 -4.89 118.33 113.50 1nsw n VAL 84 Ca 0.09 -0.21 -0.15 0.00 -2.04 0.00 0.00 64.34 62.03 1nsw n VAL 84 Cb 0.45 0.63 -0.07 0.00 -1.47 0.00 0.00 33.84 33.37 1nsw n VAL 84 CO 0.00 0.00 0.00 -0.75 -2.14 0.00 0.00 176.83 173.94 1nsw s LYS 85 N -1.92 0.82 -0.05 7.34 2.47 -1.15 -4.99 119.74 122.25 1nsw s LYS 85 Ca -0.00 0.61 0.02 0.00 -1.56 0.00 0.00 55.97 55.04 1nsw s LYS 85 Cb 0.03 0.39 0.01 0.00 -1.46 0.00 0.00 37.83 36.80 1nsw s LYS 85 CO 0.15 -0.16 -0.10 -1.14 0.16 0.00 0.00 175.35 174.26 1nsw s GLN 86 N -0.23 1.39 -0.15 4.03 0.74 -1.26 -0.39 119.66 123.79 1nsw s GLN 86 Ca -0.04 -0.33 0.01 0.00 0.05 0.00 0.00 55.36 55.05 1nsw s GLN 86 Cb -0.03 -1.20 0.00 0.00 1.10 0.00 0.00 33.01 32.88 1nsw s GLN 86 CO 0.04 0.02 -0.18 -0.51 -0.55 0.00 0.00 175.29 174.10 1nsw s LEU 87 N 0.63 2.30 -0.15 3.68 1.43 0.22 -4.97 118.68 121.82 1nsw s LEU 87 Ca -0.12 -0.54 -0.05 0.00 -1.03 0.00 0.00 54.13 52.40 1nsw s LEU 87 Cb -0.14 -1.51 -0.03 0.00 0.03 0.00 0.00 46.19 44.54 1nsw s LEU 87 CO 0.02 0.08 0.01 -0.63 0.23 0.00 0.00 176.35 176.06 1nsw s ILE 88 N 0.83 4.30 0.00 -0.59 1.01 -1.26 -0.73 121.20 124.76 1nsw s ILE 88 Ca -0.06 -0.22 0.00 0.00 0.00 0.00 0.00 60.65 60.37 1nsw s ILE 88 Cb -0.15 -2.89 0.00 0.00 0.01 0.00 0.00 42.46 39.43 1nsw s ILE 88 CO -0.01 0.50 0.00 0.61 0.00 0.00 0.00 174.94 176.04 1nsw n GLY 89 N 3.25 -0.50 3.67 6.18 0.00 -0.01 -4.93 105.19 112.85 1nsw n GLY 89 Ca -0.17 -1.73 -0.44 0.00 0.00 0.00 0.00 46.02 43.68 1nsw n GLY 89 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1nsw n TYR 90 N -0.52 2.10 -3.94 1.61 9.36 -1.26 -4.81 117.16 119.70 1nsw n TYR 90 Ca 0.00 0.52 -0.30 0.00 3.32 0.00 0.00 57.90 61.44 1nsw n TYR 90 Cb 0.00 -2.41 -0.16 0.00 -0.63 0.00 0.00 39.34 36.14 1nsw n TYR 90 CO 0.00 0.00 0.00 -0.65 0.22 0.00 0.00 176.86 176.43 1nsw s GLN 91 N -1.16 1.65 0.78 2.98 -1.52 -1.26 -5.10 119.66 116.03 1nsw s GLN 91 Ca 0.62 -0.89 -0.11 0.00 -1.95 0.00 0.00 55.36 53.02 1nsw s GLN 91 Cb -0.63 -2.48 0.06 0.00 -0.22 0.00 0.00 33.01 29.75 1nsw s GLN 91 CO 0.56 -0.55 1.08 -1.25 -0.25 0.00 0.00 175.29 174.89 1nsw s PRO 92 N 1.44 2.23 0.23 2.91 0.04 -1.26 -4.68 135.00 135.91 1nsw s PRO 92 Ca -0.04 0.83 -0.15 0.00 0.04 0.00 0.00 61.00 61.68 1nsw s PRO 92 Cb -0.18 -1.92 0.28 0.00 0.04 0.00 0.00 34.50 32.72 1nsw s PRO 92 CO -0.07 -1.57 1.58 -0.22 0.04 0.00 0.00 177.00 176.76 1nsw h LYS 93 N -1.06 -0.04 -0.96 4.56 3.64 -1.99 0.52 116.57 121.24 1nsw h LYS 93 Ca -0.46 0.00 0.09 0.00 -1.27 0.00 0.00 60.65 59.02 1nsw h LYS 93 Cb 1.25 0.01 -0.07 0.00 -0.41 0.00 0.00 32.23 33.00 1nsw h LYS 93 CO 0.57 -0.02 0.60 0.93 -2.27 0.00 0.00 179.45 179.25 1nsw h GLU 94 N -0.04 0.98 -0.21 1.90 5.08 -2.00 -0.60 114.58 119.70 1nsw h GLU 94 Ca 0.35 -0.06 -0.05 0.00 -1.00 0.00 0.00 59.36 58.60 1nsw h GLU 94 Cb 0.60 -0.22 -0.01 0.00 0.50 0.00 0.00 28.75 29.63 1nsw h GLU 94 CO -0.86 0.65 -0.08 1.96 -1.00 0.00 0.00 179.01 179.68 1nsw h GLN 95 N 1.01 0.42 -0.33 2.33 1.08 -1.28 -1.87 115.11 116.47 1nsw h GLN 95 Ca 0.45 -0.17 0.05 0.00 -1.45 0.00 0.00 58.65 57.52 1nsw h GLN 95 Cb 0.33 -0.02 -0.04 0.00 -0.05 0.00 0.00 27.48 27.70 1nsw h GLN 95 CO -0.22 0.69 0.08 -0.07 -0.95 0.00 0.00 178.83 178.35 1nsw h LEU 96 N 0.13 0.04 -0.12 1.46 3.38 -0.70 0.13 115.31 119.62 1nsw h LEU 96 Ca 0.05 0.05 0.02 0.00 0.09 0.00 0.00 57.88 58.09 1nsw h LEU 96 Cb 0.55 0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.34 1nsw h LEU 96 CO 0.03 0.06 -0.02 -0.33 0.09 0.00 0.00 178.44 178.27 1nsw h GLU 97 N 0.20 0.02 -0.44 1.13 4.39 -1.09 -0.76 114.58 118.03 1nsw h GLU 97 Ca 0.16 -0.00 -0.08 0.00 0.34 0.00 0.00 59.36 59.78 1nsw h GLU 97 Cb 0.16 -0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.79 1nsw h GLU 97 CO -0.19 0.01 -0.03 0.00 -1.16 0.00 0.00 179.01 177.64 1nsw h ALA 98 N 1.11 0.59 -0.18 3.43 0.00 -0.96 -1.14 119.26 122.11 1nsw h ALA 98 Ca 0.06 -0.28 -0.11 0.00 0.00 0.00 0.00 54.91 54.57 1nsw h ALA 98 Cb 0.08 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 1nsw h ALA 98 CO -0.11 0.41 -0.37 1.96 0.00 0.00 0.00 179.25 181.14 1nsw h GLN 99 N 0.63 0.40 -0.02 0.00 1.08 -0.62 -3.26 115.11 113.32 1nsw h GLN 99 Ca 0.12 -0.18 0.00 0.00 -1.45 0.00 0.00 58.65 57.14 1nsw h GLN 99 Cb 0.53 -0.01 0.00 0.00 -0.05 0.00 0.00 27.48 27.95 1nsw h GLN 99 CO 0.03 0.71 -0.42 1.28 -0.95 0.00 0.00 178.83 179.48 1nsw n LEU 100 N -4.05 2.10 -0.28 1.46 4.77 -0.30 -4.60 117.00 116.10 1nsw n LEU 100 Ca -0.01 -0.78 0.04 0.00 -0.03 0.00 0.00 56.01 55.22 1nsw n LEU 100 Cb 0.47 0.00 0.13 0.00 -2.33 0.00 0.00 43.42 41.69 1nsw n LEU 100 CO 0.43 0.39 0.74 0.00 -1.33 0.00 0.00 177.39 177.61 1nsw h ALA 101 N 3.87 0.63 0.00 -1.18 0.00 -1.25 0.27 119.26 121.60 1nsw h ALA 101 Ca 0.00 0.29 0.00 0.00 0.00 0.00 0.00 54.91 55.20 1nsw h ALA 101 Cb 0.76 0.56 0.00 0.00 0.00 0.00 0.00 17.79 19.11 1nsw h ALA 101 CO 0.00 -0.42 0.00 -0.25 0.00 0.00 0.00 179.25 178.58 1nsw n ASP 102 N -5.47 0.00 0.00 0.00 9.92 -1.26 0.26 116.55 119.99 1nsw n ASP 102 Ca 0.13 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.39 1nsw n ASP 102 Cb 0.45 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.93 1nsw n ASP 102 CO 0.00 0.00 0.00 0.52 0.13 0.00 0.00 177.20 177.85 1nsw n VAL 103 N -0.90 0.00 0.48 2.53 0.31 0.91 -4.78 118.33 116.88 1nsw n VAL 103 Ca 0.00 -0.35 0.07 0.00 -0.01 0.00 0.00 64.34 64.05 1nsw n VAL 103 Cb 0.00 1.24 0.21 0.00 -0.91 0.00 0.00 33.84 34.37 1nsw n VAL 103 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 1nsw n LEU 104 N -0.14 2.57 -0.89 7.52 4.77 0.72 -4.90 117.00 126.65 1nsw n LEU 104 Ca 0.00 -1.29 0.11 0.00 -0.03 0.00 0.00 56.01 54.80 1nsw n LEU 104 Cb 0.06 -0.33 0.09 0.00 -2.33 0.00 0.00 43.42 40.91 1nsw n LEU 104 CO 0.00 0.60 0.60 0.00 -1.33 0.00 0.00 177.39 177.26