#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1smt s LEU 25 N 0.00 4.41 -0.01 -4.62 1.43 -1.26 -5.07 118.68 113.56 1smt s LEU 25 Ca 0.00 1.18 0.03 0.00 -1.03 0.00 0.00 54.13 54.31 1smt s LEU 25 Cb 0.00 -2.96 -0.01 0.00 0.03 0.00 0.00 46.19 43.25 1smt s LEU 25 CO 0.00 0.07 -0.10 -1.10 0.23 0.00 0.00 176.35 175.45 1smt s GLN 26 N -0.07 0.80 0.89 1.70 -0.21 -1.26 -5.15 119.66 116.37 1smt s GLN 26 Ca 0.32 -0.38 -0.12 0.00 0.02 0.00 0.00 55.36 55.21 1smt s GLN 26 Cb -0.18 -0.77 0.13 0.00 1.00 0.00 0.00 33.01 33.18 1smt s GLN 26 CO 0.18 0.21 1.12 0.00 -2.12 0.00 0.00 175.29 174.67 1smt s ALA 27 N -0.27 1.77 0.50 6.09 0.00 -1.26 -5.00 121.76 123.59 1smt s ALA 27 Ca 0.03 -0.38 -0.21 0.00 0.00 0.00 0.00 51.96 51.41 1smt s ALA 27 Cb -0.04 -3.08 -0.07 0.00 0.00 0.00 0.00 23.12 19.93 1smt s ALA 27 CO -0.00 -2.21 1.12 0.96 0.00 0.00 0.00 175.76 175.63 1smt s ILE 28 N -3.17 3.28 0.57 0.00 -4.36 -1.26 -4.97 121.20 111.29 1smt s ILE 28 Ca 0.63 0.86 -0.20 0.00 -0.26 0.00 0.00 60.65 61.68 1smt s ILE 28 Cb -0.15 -3.38 -0.06 0.00 1.25 0.00 0.00 42.46 40.12 1smt s ILE 28 CO 0.54 -0.11 1.00 0.00 0.24 0.00 0.00 174.94 176.61 1smt n ALA 29 N -0.92 0.28 -0.05 2.27 0.00 -1.26 -4.73 120.51 116.11 1smt n ALA 29 Ca 0.09 0.05 0.06 0.00 0.00 0.00 0.00 53.44 53.65 1smt n ALA 29 Cb 0.50 -2.12 0.43 0.00 0.00 0.00 0.00 19.45 18.26 1smt n ALA 29 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 1smt h PRO 30 N 0.73 0.55 -0.31 0.00 0.13 -1.99 -0.85 132.00 130.26 1smt h PRO 30 Ca -0.48 -0.03 -0.11 0.00 -0.87 0.00 0.00 66.00 64.51 1smt h PRO 30 Cb 1.35 -0.12 -0.01 0.00 0.13 0.00 0.00 31.00 32.35 1smt h PRO 30 CO 0.52 0.36 -0.25 1.05 -0.23 0.00 0.00 178.00 179.46 1smt h GLU 31 N 0.57 0.60 -0.18 0.86 9.09 -2.00 -0.47 114.58 123.04 1smt h GLU 31 Ca 0.21 -0.24 -0.17 0.00 0.05 0.00 0.00 59.36 59.21 1smt h GLU 31 Cb 0.12 -0.03 -0.01 0.00 -1.65 0.00 0.00 28.75 27.18 1smt h GLU 31 CO -0.05 0.80 -0.57 0.28 0.05 0.00 0.00 179.01 179.51 1smt h VAL 32 N 0.53 1.32 -0.59 -1.06 2.07 -1.65 -2.60 116.25 114.28 1smt h VAL 32 Ca 0.07 -1.83 -0.10 0.00 0.82 0.00 0.00 66.70 65.67 1smt h VAL 32 Cb 0.71 1.80 -0.02 0.00 -1.52 0.00 0.00 31.29 32.25 1smt h VAL 32 CO 0.05 0.57 -0.01 0.00 0.02 0.00 0.00 177.57 178.20 1smt h ALA 33 N 0.94 0.87 -0.40 1.67 0.00 -0.86 -2.13 119.26 119.36 1smt h ALA 33 Ca 0.00 -0.31 -0.03 0.00 0.00 0.00 0.00 54.91 54.58 1smt h ALA 33 Cb 1.12 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.68 1smt h ALA 33 CO 0.11 0.66 0.14 0.37 0.00 0.00 0.00 179.25 180.53 1smt h GLN 34 N 0.94 0.61 -0.68 0.00 5.75 -0.97 -1.21 115.11 119.55 1smt h GLN 34 Ca 0.17 -0.12 -0.04 0.00 -0.15 0.00 0.00 58.65 58.50 1smt h GLN 34 Cb 0.56 -0.09 -0.03 0.00 1.07 0.00 0.00 27.48 28.98 1smt h GLN 34 CO 0.03 0.59 0.27 0.77 -2.65 0.00 0.00 178.83 177.84 1smt h SER 35 N 0.50 0.95 -0.53 -0.69 0.02 -1.37 -1.51 113.55 110.92 1smt h SER 35 Ca 0.13 -0.18 -0.05 0.00 -0.84 0.00 0.00 61.79 60.85 1smt h SER 35 Cb 0.22 -0.25 -0.02 0.00 0.14 0.00 0.00 62.40 62.50 1smt h SER 35 CO -0.01 0.87 0.13 0.25 -1.14 0.00 0.00 176.83 176.93 1smt h LEU 36 N 0.97 0.81 -0.47 5.07 5.85 -1.23 -1.57 115.31 124.75 1smt h LEU 36 Ca 0.23 -0.23 0.01 0.00 0.84 0.00 0.00 57.88 58.73 1smt h LEU 36 Cb 0.22 -0.21 -0.03 0.00 0.37 0.00 0.00 40.66 41.01 1smt h LEU 36 CO -0.02 0.83 0.29 0.00 -0.34 0.00 0.00 178.44 179.21 1smt h ALA 37 N 1.01 0.59 -0.65 1.25 0.00 -0.89 -1.89 119.26 118.68 1smt h ALA 37 Ca 0.17 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.04 1smt h ALA 37 Cb 0.34 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.94 1smt h ALA 37 CO 0.00 -0.00 0.33 0.93 0.00 0.00 0.00 179.25 180.51 1smt h GLU 38 N 0.59 0.91 -0.24 0.00 5.08 -1.11 -1.46 114.58 118.35 1smt h GLU 38 Ca 0.18 -0.11 -0.01 0.00 -1.00 0.00 0.00 59.36 58.42 1smt h GLU 38 Cb -0.02 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.04 1smt h GLU 38 CO -0.06 0.69 0.12 0.35 -1.00 0.00 0.00 179.01 179.11 1smt h PHE 39 N 0.92 0.34 -0.15 4.33 3.57 -0.55 -2.42 116.94 122.99 1smt h PHE 39 Ca 0.23 -0.01 -0.08 0.00 3.53 0.00 0.00 57.97 61.64 1smt h PHE 39 Cb 0.06 -0.11 -0.01 0.00 2.79 0.00 0.00 35.95 38.68 1smt h PHE 39 CO 0.01 0.32 -0.25 0.74 -2.23 0.00 0.00 178.31 176.90 1smt h PHE 40 N 0.26 0.29 -0.66 0.41 0.04 -1.03 -2.76 116.94 113.49 1smt h PHE 40 Ca 0.08 -0.05 -0.04 0.00 2.80 0.00 0.00 57.97 60.76 1smt h PHE 40 Cb 0.11 -0.07 -0.03 0.00 2.20 0.00 0.00 35.95 38.15 1smt h PHE 40 CO -0.03 0.50 0.26 0.00 -0.60 0.00 0.00 178.31 178.44 1smt h ALA 41 N 1.50 0.86 -0.32 2.45 0.00 -1.10 -2.27 119.26 120.39 1smt h ALA 41 Ca 0.04 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.75 1smt h ALA 41 Cb 0.58 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 1smt h ALA 41 CO 0.04 0.49 0.15 0.28 0.00 0.00 0.00 179.25 180.21 1smt h VAL 42 N 0.94 1.12 0.00 0.00 2.07 -1.15 -1.53 116.25 117.70 1smt h VAL 42 Ca 0.22 -0.34 0.00 0.00 0.82 0.00 0.00 66.70 67.40 1smt h VAL 42 Cb 0.22 0.72 0.00 0.00 -1.52 0.00 0.00 31.29 30.71 1smt h VAL 42 CO -0.02 0.13 -0.18 0.18 0.02 0.00 0.00 177.57 177.71 1smt n LEU 43 N -4.43 0.32 -3.40 2.57 4.77 -0.93 -4.34 117.00 111.56 1smt n LEU 43 Ca 0.02 0.37 -0.40 0.00 -0.03 0.00 0.00 56.01 55.97 1smt n LEU 43 Cb 0.12 -0.38 -0.02 0.00 -2.33 0.00 0.00 43.42 40.81 1smt n LEU 43 CO 0.36 -0.01 3.12 0.00 -1.33 0.00 0.00 177.39 179.54 1smt n ALA 44 N -1.58 7.17 -3.52 -1.18 0.00 -0.58 -4.73 120.51 116.09 1smt n ALA 44 Ca 0.06 -3.69 -0.11 0.00 0.00 0.00 0.00 53.44 49.70 1smt n ALA 44 Cb 0.36 -3.28 -0.10 0.00 0.00 0.00 0.00 19.45 16.43 1smt n ALA 44 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1smt s ASP 45 N 1.93 0.28 0.26 0.00 -1.08 -1.26 -5.04 116.67 111.76 1smt s ASP 45 Ca 0.64 0.45 -0.02 0.00 -0.52 0.00 0.00 52.55 53.10 1smt s ASP 45 Cb 0.17 0.99 0.48 0.00 -1.46 0.00 0.00 42.92 43.10 1smt s ASP 45 CO -0.07 -0.27 1.80 -0.65 0.52 0.00 0.00 175.17 176.50 1smt h PRO 46 N 8.22 0.78 -0.67 4.34 0.11 -1.97 -2.06 132.00 140.74 1smt h PRO 46 Ca -0.17 -0.05 -0.07 0.00 0.11 0.00 0.00 66.00 65.82 1smt h PRO 46 Cb 1.13 -0.18 -0.03 0.00 0.11 0.00 0.00 31.00 32.04 1smt h PRO 46 CO 0.20 0.52 0.15 -0.91 -0.21 0.00 0.00 178.00 177.75 1smt h ASN 47 N 0.80 1.03 -0.64 -2.05 2.35 -1.97 -1.23 115.58 113.88 1smt h ASN 47 Ca 0.44 -0.24 -0.07 0.00 -0.55 0.00 0.00 56.30 55.88 1smt h ASN 47 Cb 0.48 -0.27 -0.03 0.00 0.05 0.00 0.00 38.32 38.55 1smt h ASN 47 CO -0.28 1.01 0.13 0.03 -1.65 0.00 0.00 177.43 176.66 1smt h ARG 48 N 1.01 1.04 -0.35 0.81 3.08 -1.82 -2.62 114.38 115.54 1smt h ARG 48 Ca 0.21 -0.27 -0.09 0.00 0.07 0.00 0.00 59.98 59.91 1smt h ARG 48 Cb 0.39 -0.13 -0.02 0.00 0.08 0.00 0.00 29.97 30.29 1smt h ARG 48 CO 0.00 0.96 -0.14 -0.07 -1.07 0.00 0.00 179.97 179.65 1smt h LEU 49 N 0.96 0.61 -0.94 3.04 3.38 -1.12 -0.58 115.31 120.66 1smt h LEU 49 Ca 0.20 -0.18 -0.09 0.00 0.09 0.00 0.00 57.88 57.91 1smt h LEU 49 Cb 0.40 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 40.97 1smt h LEU 49 CO 0.01 0.77 -0.14 0.03 0.09 0.00 0.00 178.44 179.20 1smt h ARG 50 N 0.56 0.61 -0.27 1.13 3.08 -1.06 0.74 114.38 119.17 1smt h ARG 50 Ca 0.10 -0.20 -0.10 0.00 0.07 0.00 0.00 59.98 59.85 1smt h ARG 50 Cb 0.56 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.56 1smt h ARG 50 CO 0.04 0.74 -0.23 -0.07 -1.07 0.00 0.00 179.97 179.38 1smt h LEU 51 N 0.56 0.67 -1.15 3.04 3.38 -1.08 -3.10 115.31 117.63 1smt h LEU 51 Ca 0.10 -0.45 -0.07 0.00 0.09 0.00 0.00 57.88 57.54 1smt h LEU 51 Cb 0.57 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 41.12 1smt h LEU 51 CO 0.04 0.99 -0.12 -0.07 0.09 0.00 0.00 178.44 179.36 1smt h LEU 52 N 0.37 0.43 -1.90 1.67 3.38 -0.82 -2.64 115.31 115.79 1smt h LEU 52 Ca 0.05 -0.11 -0.02 0.00 0.09 0.00 0.00 57.88 57.89 1smt h LEU 52 Cb 0.78 -0.11 -0.00 0.00 0.09 0.00 0.00 40.66 41.41 1smt h LEU 52 CO 0.06 0.59 -0.12 0.77 0.09 0.00 0.00 178.44 179.83 1smt h SER 53 N 0.41 0.00 0.06 -0.43 4.64 -0.78 0.92 113.55 118.37 1smt h SER 53 Ca 0.08 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 61.29 1smt h SER 53 Cb 0.47 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.56 1smt h SER 53 CO 0.03 0.12 -0.50 -0.07 -0.87 0.00 0.00 176.83 175.53 1smt h LEU 54 N 0.00 0.19 -2.26 5.97 3.38 -1.47 -3.32 115.31 117.80 1smt h LEU 54 Ca -0.00 -0.93 -0.01 0.00 0.09 0.00 0.00 57.88 57.03 1smt h LEU 54 Cb 0.24 -0.06 -0.00 0.00 0.09 0.00 0.00 40.66 40.93 1smt h LEU 54 CO 0.02 1.23 -0.03 -0.07 0.09 0.00 0.00 178.44 179.67 1smt h LEU 55 N -0.73 0.00 -1.64 1.67 3.38 -1.16 -0.92 115.31 115.91 1smt h LEU 55 Ca -0.10 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.86 1smt h LEU 55 Cb 1.31 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 42.06 1smt h LEU 55 CO 0.04 0.03 -0.02 0.00 0.09 0.00 0.00 178.44 178.58 1smt h ALA 56 N 1.97 1.01 0.00 1.53 0.00 -0.92 -3.09 119.26 119.76 1smt h ALA 56 Ca -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1smt h ALA 56 Cb 0.23 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1smt h ALA 56 CO 0.00 0.03 -1.66 0.54 0.00 0.00 0.00 179.25 178.16 1smt n ARG 57 N -3.13 0.61 -3.64 0.00 1.74 -0.38 -5.04 116.66 106.82 1smt n ARG 57 Ca 0.00 -0.14 -0.05 0.00 -0.77 0.00 0.00 57.85 56.90 1smt n ARG 57 Cb 0.28 -1.38 -0.06 0.00 -1.02 0.00 0.00 32.46 30.28 1smt n ARG 57 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 1smt s SER 58 N -3.76 -0.16 0.43 0.55 0.15 -1.01 -5.13 113.70 104.78 1smt s SER 58 Ca -0.05 0.27 -0.24 0.00 0.70 0.00 0.00 55.95 56.63 1smt s SER 58 Cb 0.11 0.27 -0.08 0.00 -1.71 0.00 0.00 66.02 64.61 1smt s SER 58 CO 0.68 -0.07 1.23 -1.83 1.20 0.00 0.00 173.24 174.45 1smt s GLU 59 N -0.16 3.84 0.07 5.44 -1.05 -1.26 -4.12 118.70 121.46 1smt s GLU 59 Ca 0.06 1.97 -0.12 0.00 -0.15 0.00 0.00 54.97 56.74 1smt s GLU 59 Cb -0.04 -2.58 0.01 0.00 -0.44 0.00 0.00 34.13 31.08 1smt s GLU 59 CO -0.11 -0.54 0.26 -0.51 0.95 0.00 0.00 175.26 175.31 1smt s LEU 60 N -2.73 1.08 0.65 1.83 1.43 -0.55 -4.88 118.68 115.51 1smt s LEU 60 Ca 0.60 -0.40 -0.07 0.00 -1.03 0.00 0.00 54.13 53.24 1smt s LEU 60 Cb -0.34 1.24 0.03 0.00 0.03 0.00 0.00 46.19 47.16 1smt s LEU 60 CO 0.42 -0.68 0.97 0.00 0.23 0.00 0.00 176.35 177.29 1smt h VAL 62 N -0.41 1.11 -0.56 0.00 2.07 -1.99 -1.85 116.25 114.62 1smt h VAL 62 Ca -0.45 -0.30 -0.07 0.00 0.82 0.00 0.00 66.70 66.70 1smt h VAL 62 Cb 1.28 0.15 -0.02 0.00 -1.52 0.00 0.00 31.29 31.18 1smt h VAL 62 CO 0.61 0.16 0.06 1.23 0.02 0.00 0.00 177.57 179.65 1smt h GLY 63 N 0.88 0.99 1.12 2.17 0.00 -1.95 -0.06 103.07 106.22 1smt h GLY 63 Ca 0.29 -0.65 -0.16 0.00 0.00 0.00 0.00 47.33 46.82 1smt h GLY 63 CO -0.08 0.60 -0.38 -0.55 0.00 0.00 0.00 176.54 176.13 1smt h ASP 64 N 0.86 0.99 -0.45 0.19 3.32 -1.74 -2.71 116.42 116.87 1smt h ASP 64 Ca 0.17 -0.47 -0.08 0.00 0.02 0.00 0.00 57.03 56.68 1smt h ASP 64 Cb 0.43 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.69 1smt h ASP 64 CO 0.01 1.25 -0.02 -0.07 -1.72 0.00 0.00 179.24 178.69 1smt h LEU 65 N 0.74 0.80 0.34 1.55 3.38 -1.10 -2.32 115.31 118.70 1smt h LEU 65 Ca 0.06 -0.32 -0.01 0.00 0.09 0.00 0.00 57.88 57.70 1smt h LEU 65 Cb 0.97 -0.22 -0.00 0.00 0.09 0.00 0.00 40.66 41.50 1smt h LEU 65 CO 0.09 0.93 -0.19 0.00 0.09 0.00 0.00 178.44 179.36 1smt h ALA 66 N 0.90 -0.50 -0.38 1.53 0.00 -1.00 -2.09 119.26 117.72 1smt h ALA 66 Ca 0.13 -0.10 0.05 0.00 0.00 0.00 0.00 54.91 54.99 1smt h ALA 66 Cb 0.53 0.23 -0.05 0.00 0.00 0.00 0.00 17.79 18.50 1smt h ALA 66 CO 0.03 -0.79 0.10 1.96 0.00 0.00 0.00 179.25 180.55 1smt h GLN 67 N -0.51 0.23 -0.11 0.00 4.20 -1.49 0.52 115.11 117.95 1smt h GLN 67 Ca -0.04 -0.01 -0.02 0.00 0.06 0.00 0.00 58.65 58.63 1smt h GLN 67 Cb 0.41 -0.05 -0.01 0.00 0.30 0.00 0.00 27.48 28.13 1smt h GLN 67 CO 0.05 0.15 -0.04 0.00 -0.67 0.00 0.00 178.83 178.32 1smt h ALA 68 N 1.27 1.72 0.00 3.87 0.00 -1.32 -2.35 119.26 122.45 1smt h ALA 68 Ca 0.18 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.98 1smt h ALA 68 Cb 0.19 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.92 1smt h ALA 68 CO -0.22 0.21 -1.25 -0.89 0.00 0.00 0.00 179.25 177.11 1smt n ILE 69 N -4.39 0.33 -2.24 0.00 2.08 -0.80 -4.99 119.36 109.35 1smt n ILE 69 Ca -0.01 -0.44 -0.06 0.00 0.56 0.00 0.00 62.75 62.80 1smt n ILE 69 Cb 0.18 -0.09 0.00 0.00 -0.75 0.00 0.00 39.64 38.98 1smt n ILE 69 CO 0.00 0.00 0.00 0.61 0.56 0.00 0.00 176.55 177.72 1smt n GLY 70 N 1.26 0.22 3.57 7.39 0.00 0.18 -5.06 105.19 112.75 1smt n GLY 70 Ca -0.00 -0.61 -0.27 0.00 0.00 0.00 0.00 46.02 45.13 1smt n GLY 70 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1smt s VAL 71 N -2.43 0.80 0.46 1.61 -7.23 -0.85 -5.02 120.40 107.73 1smt s VAL 71 Ca 0.03 -2.00 -0.21 0.00 -1.81 0.00 0.00 61.98 57.99 1smt s VAL 71 Cb -0.01 -2.35 -0.09 0.00 0.56 0.00 0.00 36.38 34.50 1smt s VAL 71 CO 0.04 0.00 1.05 -0.94 -0.31 0.00 0.00 175.10 174.93 1smt s SER 72 N -3.67 6.45 0.45 4.85 1.04 -1.26 -4.44 113.70 117.12 1smt s SER 72 Ca 0.20 1.97 0.11 0.00 0.48 0.00 0.00 55.95 58.71 1smt s SER 72 Cb 0.03 -2.57 1.01 0.00 0.10 0.00 0.00 66.02 64.59 1smt s SER 72 CO 0.12 -0.71 2.08 -0.33 0.98 0.00 0.00 173.24 175.38 1smt h GLU 73 N 1.83 0.32 -0.53 4.02 5.08 -1.93 -0.90 114.58 122.46 1smt h GLU 73 Ca -0.49 -0.02 -0.00 0.00 -1.00 0.00 0.00 59.36 57.84 1smt h GLU 73 Cb 1.22 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 30.37 1smt h GLU 73 CO 0.60 0.23 0.32 1.03 -1.00 0.00 0.00 179.01 180.19 1smt h SER 74 N 0.32 0.64 -0.43 1.42 0.87 -1.97 -0.36 113.55 114.04 1smt h SER 74 Ca 0.09 -0.05 -0.09 0.00 -1.23 0.00 0.00 61.79 60.51 1smt h SER 74 Cb -0.01 -0.16 -0.01 0.00 -0.44 0.00 0.00 62.40 61.78 1smt h SER 74 CO -0.02 0.50 -0.07 0.00 -0.53 0.00 0.00 176.83 176.72 1smt h ALA 75 N 1.16 0.59 -0.64 6.23 0.00 -1.58 -2.85 119.26 122.17 1smt h ALA 75 Ca 0.19 -0.31 -0.01 0.00 0.00 0.00 0.00 54.91 54.78 1smt h ALA 75 Cb -0.02 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.59 1smt h ALA 75 CO -0.04 0.44 0.35 0.28 0.00 0.00 0.00 179.25 180.28 1smt h VAL 76 N 0.63 1.20 -0.69 0.00 2.07 -0.98 -2.56 116.25 115.92 1smt h VAL 76 Ca 0.11 -0.50 0.04 0.00 0.82 0.00 0.00 66.70 67.17 1smt h VAL 76 Cb 0.59 0.37 -0.04 0.00 -1.52 0.00 0.00 31.29 30.69 1smt h VAL 76 CO 0.03 0.22 0.46 0.28 0.02 0.00 0.00 177.57 178.58 1smt h SER 77 N 0.86 0.70 -0.05 0.57 0.02 -0.96 -0.59 113.55 114.11 1smt h SER 77 Ca 0.22 -0.01 -0.01 0.00 -0.84 0.00 0.00 61.79 61.16 1smt h SER 77 Cb 0.03 -0.16 -0.00 0.00 0.14 0.00 0.00 62.40 62.41 1smt h SER 77 CO -0.04 0.48 0.01 0.45 -1.14 0.00 0.00 176.83 176.59 1smt h HIS 78 N 0.82 0.09 -0.83 3.45 3.86 -1.23 -1.67 115.15 119.63 1smt h HIS 78 Ca 0.28 -0.01 -0.04 0.00 -1.16 0.00 0.00 60.37 59.44 1smt h HIS 78 Cb 0.09 -0.02 -0.04 0.00 1.06 0.00 0.00 27.41 28.50 1smt h HIS 78 CO -0.00 0.32 0.38 1.96 0.86 0.00 0.00 177.93 181.44 1smt h GLN 79 N -0.16 1.22 -0.18 2.45 4.20 -1.10 -2.53 115.11 119.00 1smt h GLN 79 Ca 0.02 -0.19 -0.09 0.00 0.06 0.00 0.00 58.65 58.44 1smt h GLN 79 Cb 0.28 -0.21 -0.01 0.00 0.30 0.00 0.00 27.48 27.83 1smt h GLN 79 CO 0.00 0.95 -0.27 -0.07 -0.67 0.00 0.00 178.83 178.77 1smt h LEU 80 N 1.20 0.35 -0.36 1.46 3.38 -1.10 -1.82 115.31 118.42 1smt h LEU 80 Ca 0.28 -0.12 0.01 0.00 0.09 0.00 0.00 57.88 58.15 1smt h LEU 80 Cb 0.15 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 40.79 1smt h LEU 80 CO -0.03 0.62 0.23 -0.09 0.09 0.00 0.00 178.44 179.26 1smt h ARG 81 N 0.31 0.45 -0.49 1.13 2.43 -0.89 0.12 114.38 117.42 1smt h ARG 81 Ca 0.05 -0.03 -0.03 0.00 -0.81 0.00 0.00 59.98 59.16 1smt h ARG 81 Cb 0.65 -0.10 -0.02 0.00 -0.42 0.00 0.00 29.97 30.08 1smt h ARG 81 CO 0.05 0.30 0.20 1.03 -1.51 0.00 0.00 179.97 180.03 1smt h SER 82 N 0.46 0.68 0.41 -3.80 0.87 -1.11 -2.64 113.55 108.41 1smt h SER 82 Ca 0.13 -0.17 -0.09 0.00 -1.23 0.00 0.00 61.79 60.44 1smt h SER 82 Cb -0.03 -0.18 -0.01 0.00 -0.44 0.00 0.00 62.40 61.74 1smt h SER 82 CO -0.04 0.66 -0.42 -0.07 -0.53 0.00 0.00 176.83 176.43 1smt h LEU 83 N 0.65 0.01 -0.09 2.23 4.07 -0.96 -2.27 115.31 118.96 1smt h LEU 83 Ca 0.16 -0.01 -0.01 0.00 0.08 0.00 0.00 57.88 58.11 1smt h LEU 83 Cb 0.19 -0.00 -0.00 0.00 1.08 0.00 0.00 40.66 41.93 1smt h LEU 83 CO -0.01 0.43 0.01 -0.09 -1.08 0.00 0.00 178.44 177.69 1smt h ARG 84 N 0.01 0.15 0.00 1.13 2.43 -0.52 -0.13 114.38 117.44 1smt h ARG 84 Ca -0.00 -0.04 -0.08 0.00 -0.81 0.00 0.00 59.98 59.04 1smt h ARG 84 Cb 0.74 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 30.26 1smt h ARG 84 CO 0.05 0.38 -0.38 -0.91 -1.51 0.00 0.00 179.97 177.61 1smt h ASN 85 N -0.11 0.00 0.00 -3.80 2.35 -1.35 -1.49 115.58 111.19 1smt h ASN 85 Ca 0.03 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.78 1smt h ASN 85 Cb 0.31 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.68 1smt h ASN 85 CO 0.00 0.38 0.00 0.18 -1.65 0.00 0.00 177.43 176.35 1smt n LEU 86 N -4.07 0.00 -3.10 1.61 4.77 -0.87 -4.88 117.00 110.46 1smt n LEU 86 Ca -0.02 0.00 -0.22 0.00 -0.03 0.00 0.00 56.01 55.74 1smt n LEU 86 Cb 0.42 0.00 0.05 0.00 -2.33 0.00 0.00 43.42 41.56 1smt n LEU 86 CO 0.39 0.00 0.07 0.54 -1.33 0.00 0.00 177.39 177.06 1smt n ARG 87 N -0.91 -5.64 -0.09 3.23 1.74 -0.56 -4.91 116.66 109.53 1smt n ARG 87 Ca 0.20 0.87 -0.11 0.00 -0.77 0.00 0.00 57.85 58.04 1smt n ARG 87 Cb 0.09 -5.74 -0.15 0.00 -1.02 0.00 0.00 32.46 25.64 1smt n ARG 87 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 1smt n LEU 88 N -4.21 0.46 -4.31 0.55 4.77 -0.09 -4.73 117.00 109.44 1smt n LEU 88 Ca -0.08 0.06 -0.17 0.00 -0.03 0.00 0.00 56.01 55.79 1smt n LEU 88 Cb 0.60 0.29 -0.10 0.00 -2.33 0.00 0.00 43.42 41.88 1smt n LEU 88 CO 0.51 0.53 -0.36 0.68 -1.33 0.00 0.00 177.39 177.42 1smt s VAL 89 N -2.51 1.14 0.24 4.08 -7.23 -1.08 -0.77 120.40 114.28 1smt s VAL 89 Ca -0.12 -2.06 -0.05 0.00 -1.81 0.00 0.00 61.98 57.95 1smt s VAL 89 Cb 0.07 -2.19 -0.02 0.00 0.56 0.00 0.00 36.38 34.79 1smt s VAL 89 CO 0.81 -0.46 0.30 -0.94 -0.31 0.00 0.00 175.10 174.51 1smt s SER 90 N -3.28 0.27 0.25 4.85 1.04 -0.33 -4.44 113.70 112.06 1smt s SER 90 Ca 0.25 -1.27 0.02 0.00 0.48 0.00 0.00 55.95 55.43 1smt s SER 90 Cb 0.04 0.50 -0.04 0.00 0.10 0.00 0.00 66.02 66.62 1smt s SER 90 CO 0.06 -1.02 0.16 -0.72 0.98 0.00 0.00 173.24 172.71 1smt s TYR 91 N -3.92 1.39 -0.11 5.02 1.13 -1.26 -1.34 117.35 118.26 1smt s TYR 91 Ca 0.32 -1.42 -0.21 0.00 -1.41 0.00 0.00 57.07 54.35 1smt s TYR 91 Cb 0.03 -0.67 0.05 0.00 -1.10 0.00 0.00 41.96 40.27 1smt s TYR 91 CO 0.13 -0.64 0.52 -0.98 -2.51 0.00 0.00 175.55 172.08 1smt s ARG 92 N -3.95 0.77 0.43 -3.49 1.70 -0.73 -4.99 118.95 108.69 1smt s ARG 92 Ca 0.39 0.36 -0.09 0.00 -0.47 0.00 0.00 55.73 55.92 1smt s ARG 92 Cb 0.06 0.36 -0.05 0.00 -0.57 0.00 0.00 34.95 34.75 1smt s ARG 92 CO 0.16 -0.18 0.77 0.15 -1.08 0.00 0.00 175.30 175.13 1smt s LYS 93 N -0.58 3.69 -0.45 3.89 3.01 -1.26 -1.29 119.74 126.75 1smt s LYS 93 Ca -0.07 0.37 0.07 0.00 -1.01 0.00 0.00 55.97 55.33 1smt s LYS 93 Cb -0.03 -2.39 0.29 0.00 -1.01 0.00 0.00 37.83 34.69 1smt s LYS 93 CO 0.04 -0.10 0.94 0.94 0.51 0.00 0.00 175.35 177.69 1smt n GLN 94 N -1.64 0.90 0.00 1.68 7.27 -0.30 -4.92 117.38 120.38 1smt n GLN 94 Ca 0.02 -2.15 0.00 0.00 0.07 0.00 0.00 57.00 54.94 1smt n GLN 94 Cb 0.54 -1.28 0.00 0.00 2.41 0.00 0.00 30.24 31.92 1smt n GLN 94 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1smt n GLY 95 N 0.89 1.48 0.65 1.69 0.00 -1.26 -3.82 105.19 104.83 1smt n GLY 95 Ca 0.11 -0.46 0.10 0.00 0.00 0.00 0.00 46.02 45.76 1smt n GLY 95 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1smt n ARG 96 N 0.00 1.65 -4.64 1.61 1.85 -1.26 -4.97 116.66 110.91 1smt n ARG 96 Ca 0.00 -1.37 -0.25 0.00 -1.00 0.00 0.00 57.85 55.22 1smt n ARG 96 Cb 0.00 -1.37 -0.14 0.00 -1.05 0.00 0.00 32.46 29.90 1smt n ARG 96 CO 0.00 0.00 0.00 -1.01 -0.01 0.00 0.00 177.63 176.61 1smt s HIS 97 N -1.84 1.78 -0.28 2.89 3.76 -1.25 -5.11 115.29 115.24 1smt s HIS 97 Ca 0.20 -0.37 -0.09 0.00 -0.15 0.00 0.00 55.06 54.65 1smt s HIS 97 Cb 0.16 -1.06 -0.03 0.00 1.11 0.00 0.00 32.58 32.76 1smt s HIS 97 CO 0.34 0.09 0.13 0.08 -0.85 0.00 0.00 174.74 174.52 1smt s VAL 98 N -0.80 4.68 -0.16 -0.90 1.01 -1.26 -1.15 120.40 121.83 1smt s VAL 98 Ca 0.07 -0.15 -0.06 0.00 0.00 0.00 0.00 61.98 61.84 1smt s VAL 98 Cb -0.09 -3.26 -0.04 0.00 0.00 0.00 0.00 36.38 32.99 1smt s VAL 98 CO 0.02 0.23 0.03 -0.31 0.00 0.00 0.00 175.10 175.06 1smt s TYR 99 N 1.66 3.19 0.05 5.22 2.02 -0.41 -4.28 117.35 124.79 1smt s TYR 99 Ca 0.06 0.00 -0.00 0.00 -0.37 0.00 0.00 57.07 56.76 1smt s TYR 99 Cb -0.16 -2.00 -0.04 0.00 -0.40 0.00 0.00 41.96 39.36 1smt s TYR 99 CO 0.06 0.17 0.21 0.71 -1.57 0.00 0.00 175.55 175.13 1smt s TYR 100 N 0.13 3.52 0.20 2.71 1.51 0.41 -1.78 117.35 124.05 1smt s TYR 100 Ca 0.03 0.26 -0.14 0.00 -1.01 0.00 0.00 57.07 56.22 1smt s TYR 100 Cb -0.13 -1.77 0.01 0.00 -0.11 0.00 0.00 41.96 39.96 1smt s TYR 100 CO 0.01 0.60 0.44 1.14 -1.11 0.00 0.00 175.55 176.63 1smt s GLN 101 N -2.43 1.35 0.54 -0.62 0.00 -0.45 -1.49 119.66 116.57 1smt s GLN 101 Ca 0.34 -1.05 -0.20 0.00 -0.00 0.00 0.00 55.36 54.44 1smt s GLN 101 Cb -0.13 0.46 -0.05 0.00 0.00 0.00 0.00 33.01 33.29 1smt s GLN 101 CO 0.27 -0.55 1.19 -0.51 0.00 0.00 0.00 175.29 175.69 1smt s LEU 102 N -2.94 3.79 0.20 2.60 1.43 -1.26 -1.19 118.68 121.31 1smt s LEU 102 Ca 0.15 2.36 -0.10 0.00 -1.03 0.00 0.00 54.13 55.50 1smt s LEU 102 Cb 0.00 -4.48 0.26 0.00 0.03 0.00 0.00 46.19 42.01 1smt s LEU 102 CO 0.01 -1.34 1.73 -0.61 0.23 0.00 0.00 176.35 176.37 1smt h GLN 103 N 1.29 0.33 0.00 1.70 5.75 -1.21 -3.41 115.11 119.56 1smt h GLN 103 Ca -0.50 -0.02 -0.16 0.00 -0.15 0.00 0.00 58.65 57.82 1smt h GLN 103 Cb 1.28 -0.07 -0.03 0.00 1.07 0.00 0.00 27.48 29.72 1smt h GLN 103 CO 0.57 0.22 -0.00 -0.40 -2.65 0.00 0.00 178.83 176.57 1smt n ASP 104 N -5.05 -1.36 0.18 -0.69 5.68 -1.26 -4.92 116.55 109.12 1smt n ASP 104 Ca 0.08 -2.45 0.05 0.00 -0.50 0.00 0.00 54.79 51.98 1smt n ASP 104 Cb 0.28 2.41 0.24 0.00 -1.14 0.00 0.00 41.12 42.91 1smt n ASP 104 CO 0.00 0.00 0.00 -0.74 -1.33 0.00 0.00 177.20 175.13 1smt h HIS 105 N 1.81 0.00 -0.81 2.11 -0.00 -2.00 -3.18 115.15 113.08 1smt h HIS 105 Ca -0.24 0.00 0.02 0.00 -0.00 0.00 0.00 60.37 60.15 1smt h HIS 105 Cb 0.97 0.00 -0.04 0.00 -0.00 0.00 0.00 27.41 28.34 1smt h HIS 105 CO 0.00 0.39 0.53 0.45 -0.00 0.00 0.00 177.93 179.29 1smt h HIS 106 N 0.00 0.99 -0.69 5.26 3.86 -1.98 0.15 115.15 122.74 1smt h HIS 106 Ca -0.00 0.02 0.00 0.00 -1.16 0.00 0.00 60.37 59.24 1smt h HIS 106 Cb 1.06 -0.33 -0.03 0.00 1.06 0.00 0.00 27.41 29.16 1smt h HIS 106 CO 0.00 0.60 0.45 0.82 0.86 0.00 0.00 177.93 180.66 1smt h ILE 107 N 1.05 1.18 -0.20 2.45 1.08 -1.97 0.25 117.51 121.36 1smt h ILE 107 Ca 0.31 -0.35 -0.01 0.00 -0.39 0.00 0.00 64.86 64.42 1smt h ILE 107 Cb -0.06 0.18 -0.01 0.00 -3.07 0.00 0.00 36.82 33.86 1smt h ILE 107 CO -0.09 0.18 0.09 0.58 -0.69 0.00 0.00 178.15 178.22 1smt h VAL 108 N 0.94 1.14 -0.49 1.67 2.07 -1.32 -1.64 116.25 118.63 1smt h VAL 108 Ca 0.25 -0.41 -0.02 0.00 0.82 0.00 0.00 66.70 67.34 1smt h VAL 108 Cb -0.09 1.05 -0.02 0.00 -1.52 0.00 0.00 31.29 30.71 1smt h VAL 108 CO -0.05 0.14 0.22 0.00 0.02 0.00 0.00 177.57 177.89 1smt h ALA 109 N 0.95 0.63 -0.13 1.67 0.00 -0.23 -1.40 119.26 120.76 1smt h ALA 109 Ca 0.07 -0.13 -0.12 0.00 0.00 0.00 0.00 54.91 54.72 1smt h ALA 109 Cb 0.13 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 1smt h ALA 109 CO -0.01 0.22 -0.45 1.37 0.00 0.00 0.00 179.25 180.38 1smt h LEU 110 N 0.65 0.32 -0.10 0.00 8.10 -0.47 -1.68 115.31 122.13 1smt h LEU 110 Ca 0.17 -0.14 -0.01 0.00 0.11 0.00 0.00 57.88 58.00 1smt h LEU 110 Cb 0.15 -0.09 -0.00 0.00 -0.44 0.00 0.00 40.66 40.28 1smt h LEU 110 CO -0.02 0.73 0.01 0.22 -4.11 0.00 0.00 178.44 175.27 1smt h TYR 111 N 0.25 0.18 -0.38 0.17 3.20 -1.09 -1.66 116.97 117.64 1smt h TYR 111 Ca 0.02 -0.03 -0.01 0.00 3.14 0.00 0.00 58.73 61.85 1smt h TYR 111 Cb 0.89 -0.05 -0.02 0.00 1.54 0.00 0.00 36.73 39.09 1smt h TYR 111 CO 0.02 0.39 0.20 1.96 -1.64 0.00 0.00 178.16 179.08 1smt h GLN 112 N -0.08 0.54 -0.58 1.82 1.08 -1.14 -2.57 115.11 114.18 1smt h GLN 112 Ca 0.03 -0.07 -0.05 0.00 -1.45 0.00 0.00 58.65 57.11 1smt h GLN 112 Cb 0.31 -0.10 -0.03 0.00 -0.05 0.00 0.00 27.48 27.61 1smt h GLN 112 CO 0.00 0.46 0.16 -0.91 -0.95 0.00 0.00 178.83 177.59 1smt h ASN 113 N 0.48 0.82 -0.58 1.46 2.35 -1.29 0.27 115.58 119.09 1smt h ASN 113 Ca 0.13 -0.14 -0.05 0.00 -0.55 0.00 0.00 56.30 55.69 1smt h ASN 113 Cb 0.09 -0.21 -0.02 0.00 0.05 0.00 0.00 38.32 38.22 1smt h ASN 113 CO -0.02 0.79 0.17 0.00 -1.65 0.00 0.00 177.43 176.72 1smt h ALA 114 N 1.32 0.76 -0.43 -0.83 0.00 -1.23 -1.22 119.26 117.65 1smt h ALA 114 Ca 0.19 -0.21 -0.07 0.00 0.00 0.00 0.00 54.91 54.82 1smt h ALA 114 Cb 0.28 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 1smt h ALA 114 CO -0.01 0.44 -0.02 1.25 0.00 0.00 0.00 179.25 180.91 1smt h LEU 115 N 0.82 0.76 -0.54 0.00 5.85 -1.15 -2.10 115.31 118.95 1smt h LEU 115 Ca 0.19 -0.32 -0.06 0.00 0.84 0.00 0.00 57.88 58.53 1smt h LEU 115 Cb 0.30 -0.20 -0.02 0.00 0.37 0.00 0.00 40.66 41.10 1smt h LEU 115 CO -0.00 0.90 0.12 0.44 -0.34 0.00 0.00 178.44 179.56 1smt h ASP 116 N 0.60 0.83 -0.33 1.25 3.32 -0.79 -2.43 116.42 118.86 1smt h ASP 116 Ca 0.12 -0.24 0.01 0.00 0.02 0.00 0.00 57.03 56.94 1smt h ASP 116 Cb 0.52 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.83 1smt h ASP 116 CO 0.03 0.85 0.20 -0.74 -1.72 0.00 0.00 179.24 177.86 1smt h HIS 117 N 0.77 0.37 -0.69 4.55 -0.00 -1.11 -1.90 115.15 117.13 1smt h HIS 117 Ca 0.17 0.01 0.05 0.00 -0.00 0.00 0.00 60.37 60.60 1smt h HIS 117 Cb 0.36 -0.12 -0.05 0.00 -0.00 0.00 0.00 27.41 27.59 1smt h HIS 117 CO 0.02 0.22 0.40 -0.07 -0.00 0.00 0.00 177.93 178.51 1smt h LEU 118 N 0.40 0.62 -0.88 0.26 3.38 -1.21 -2.04 115.31 115.84 1smt h LEU 118 Ca 0.13 0.02 -0.12 0.00 0.09 0.00 0.00 57.88 58.00 1smt h LEU 118 Cb -0.00 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 40.63 1smt h LEU 118 CO -0.06 0.41 -0.50 1.56 0.09 0.00 0.00 178.44 179.94 1smt h GLN 119 N 0.76 0.14 -0.00 1.13 4.20 -1.22 -2.84 115.11 117.27 1smt h GLN 119 Ca 0.30 -0.08 0.00 0.00 0.06 0.00 0.00 58.65 58.93 1smt h GLN 119 Cb 0.14 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.93 1smt h GLN 119 CO -0.16 0.61 -0.10 0.39 -0.67 0.00 0.00 178.83 178.89 1smt n GLU 120 N -3.95 0.44 0.00 1.46 1.02 -0.74 -5.12 120.64 113.76 1smt n GLU 120 Ca -0.02 -0.11 0.00 0.00 -0.02 0.00 0.00 57.16 57.01 1smt n GLU 120 Cb 0.53 -1.50 0.00 0.00 -0.02 0.00 0.00 31.44 30.46 1smt n GLU 120 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31