Predicted shifts for 1ubi Please see the "Abbreviations" link at the left for an explanation of the labels in the tables below. Uploaded pdb file was: C:\cygwin\home\case\shifts\lib\pdb\1ubi.pdb Uploaded obs file was: C:\cygwin\home\case\shifts\lib\obs\1ubi.obs Heavy-atom shifts before sidechain refinement: #PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred obs #--------------------------------------------------------------------------------------------- 1ubi s GLN 2 N 0.00 4.22 0.16 3.17 0.74 -0.83 0.18 119.66 127.31 123.22 1ubi s GLN 2 Ca 0.00 0.37 0.06 0.00 0.05 0.00 0.00 55.36 55.84 55.08 1ubi s GLN 2 Cb 0.00 -3.38 -0.04 0.00 1.10 0.00 0.00 33.01 30.69 30.76 1ubi s GLN 2 CO 0.00 0.31 -0.12 0.96 -0.55 0.00 0.00 175.29 175.89 175.92 1ubi s ILE 3 N 0.16 1.36 -0.10 -2.34 -4.36 -0.40 0.73 121.20 116.25 115.34 1ubi s ILE 3 Ca 0.23 -2.10 0.00 0.00 -0.26 0.00 0.00 60.65 58.53 59.57 1ubi s ILE 3 Cb -0.15 -1.90 -0.02 0.00 1.25 0.00 0.00 42.46 41.64 42.21 1ubi s ILE 3 CO 0.10 -0.69 -0.09 -0.36 0.24 0.00 0.00 174.94 174.14 172.45 1ubi s PHE 4 N -3.17 2.87 -0.32 1.37 0.08 0.37 -0.81 117.98 118.37 118.11 1ubi s PHE 4 Ca 0.18 -0.28 -0.01 0.00 0.12 0.00 0.00 56.93 56.94 55.21 1ubi s PHE 4 Cb 0.01 -1.79 0.07 0.00 -0.57 0.00 0.00 43.02 40.74 41.48 1ubi s PHE 4 CO 0.03 0.06 0.04 0.08 -0.10 0.00 0.00 175.22 175.33 175.32 1ubi s VAL 5 N -0.19 2.89 -0.23 -0.44 1.01 0.12 0.87 120.40 124.43 121.00 1ubi s VAL 5 Ca 0.01 -1.67 -0.20 0.00 0.00 0.00 0.00 61.98 60.12 60.62 1ubi s VAL 5 Cb -0.13 -2.79 -0.02 0.00 0.00 0.00 0.00 36.38 33.44 34.23 1ubi s VAL 5 CO 0.03 -0.28 0.63 -0.75 0.00 0.00 0.00 175.10 174.72 174.87 1ubi s LYS 6 N 1.17 4.15 0.53 2.72 2.20 0.12 0.25 119.74 130.89 127.52 1ubi s LYS 6 Ca -0.01 0.57 0.03 0.00 -0.36 0.00 0.00 55.97 56.20 54.52 1ubi s LYS 6 Cb -0.20 -3.62 0.03 0.00 -1.51 0.00 0.00 37.83 32.53 35.05 1ubi s LYS 6 CO -0.03 -0.34 0.74 0.95 -0.36 0.00 0.00 175.35 176.31 177.14 1ubi s THR 7 N 2.24 2.71 -0.86 3.43 -4.23 -0.35 0.61 115.64 119.18 115.40 1ubi s THR 7 Ca 0.27 -0.75 0.21 0.00 -1.18 0.00 0.00 61.69 60.23 60.47 1ubi s THR 7 Cb -0.16 -2.95 0.19 0.00 1.34 0.00 0.00 72.50 70.92 70.63 1ubi s THR 7 CO 0.09 0.00 1.64 0.18 -0.54 0.00 0.00 174.62 175.99 176.91 1ubi n LEU 8 N -2.24 0.22 -0.87 4.79 4.77 -0.11 -0.80 117.00 122.76 121.33 1ubi n LEU 8 Ca 0.09 0.54 0.11 0.00 -0.03 0.00 0.00 56.01 56.72 57.58 1ubi n LEU 8 Cb 0.60 -0.50 0.28 0.00 -2.33 0.00 0.00 43.42 41.46 41.97 1ubi n LEU 8 CO 0.43 -0.26 0.73 0.35 -1.33 0.00 0.00 177.39 177.31 178.80 1ubi n THR 9 N -1.73 0.31 -0.61 -5.08 -2.24 -1.26 -0.83 114.28 102.84 105.59 1ubi n THR 9 Ca 0.04 -0.54 0.00 0.00 -2.27 0.00 0.00 64.05 61.28 61.40 1ubi n THR 9 Cb 0.24 0.77 0.00 0.00 -2.10 0.00 0.00 70.33 69.25 69.14 1ubi n THR 9 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 175.52 1ubi n GLY 10 N 1.33 0.66 3.69 3.38 0.00 -0.98 -3.31 105.19 109.96 108.89 1ubi n GLY 10 Ca 0.17 -0.30 -0.35 0.00 0.00 0.00 0.00 46.02 45.55 45.46 1ubi n GLY 10 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 174.07 1ubi s LYS 11 N -0.76 3.92 -0.15 1.61 2.20 -1.27 -3.50 119.74 121.80 121.60 1ubi s LYS 11 Ca 0.00 -0.29 -0.01 0.00 -0.36 0.00 0.00 55.97 55.30 56.28 1ubi s LYS 11 Cb 0.00 -3.24 -0.02 0.00 -1.51 0.00 0.00 37.83 33.06 33.20 1ubi s LYS 11 CO 0.00 0.36 -0.10 0.99 -0.36 0.00 0.00 175.35 176.24 175.94 1ubi s THR 12 N 0.15 3.26 -0.11 3.43 2.01 -0.75 -0.38 115.64 123.25 120.44 1ubi s THR 12 Ca 0.06 -0.57 -0.02 0.00 0.31 0.00 0.00 61.69 61.46 62.39 1ubi s THR 12 Cb -0.12 -2.40 -0.03 0.00 0.01 0.00 0.00 72.50 69.96 69.91 1ubi s THR 12 CO 0.00 0.50 -0.02 -0.51 -0.69 0.00 0.00 174.62 173.91 174.32 1ubi s ILE 13 N 0.56 4.13 -0.07 1.82 2.07 0.46 -3.15 121.20 127.01 127.11 1ubi s ILE 13 Ca -0.06 -0.30 -0.12 0.00 -1.41 0.00 0.00 60.65 58.76 59.98 1ubi s ILE 13 Cb -0.15 -2.76 -0.05 0.00 0.13 0.00 0.00 42.46 39.63 40.95 1ubi s ILE 13 CO 0.03 0.56 0.28 0.42 -1.91 0.00 0.00 174.94 174.33 175.22 1ubi s THR 14 N -0.45 5.26 0.07 4.00 -4.23 -1.27 0.63 115.64 119.67 121.52 1ubi s THR 14 Ca 0.08 0.54 0.06 0.00 -1.18 0.00 0.00 61.69 61.19 61.94 1ubi s THR 14 Cb -0.12 -3.57 -0.03 0.00 1.34 0.00 0.00 72.50 70.11 69.65 1ubi s THR 14 CO 0.02 0.56 -0.17 -0.76 -0.54 0.00 0.00 174.62 173.74 173.79 1ubi s LEU 15 N -0.79 2.26 -0.30 4.79 1.43 -0.44 -3.64 118.68 121.98 124.80 1ubi s LEU 15 Ca 0.19 -0.61 -0.07 0.00 -1.03 0.00 0.00 54.13 52.61 52.83 1ubi s LEU 15 Cb -0.14 -0.66 0.01 0.00 0.03 0.00 0.00 46.19 45.43 47.07 1ubi s LEU 15 CO 0.08 -0.01 0.09 -1.61 0.23 0.00 0.00 176.35 175.13 174.67 1ubi s GLU 16 N -1.67 3.06 0.20 1.70 2.02 -0.78 -0.34 118.70 122.89 122.16 1ubi s GLU 16 Ca 0.02 -0.88 0.00 0.00 0.02 0.00 0.00 54.97 54.13 54.82 1ubi s GLU 16 Cb -0.10 -3.39 -0.05 0.00 0.10 0.00 0.00 34.13 30.69 29.45 1ubi s GLU 16 CO 0.03 -0.46 0.08 0.14 0.02 0.00 0.00 175.26 175.06 175.86 1ubi s VAL 17 N 1.50 0.36 -0.00 2.63 -7.23 0.12 -3.47 120.40 114.31 117.21 1ubi s VAL 17 Ca 0.02 -1.98 0.06 0.00 -1.81 0.00 0.00 61.98 58.28 58.43 1ubi s VAL 17 Cb -0.17 -2.37 -0.03 0.00 0.56 0.00 0.00 36.38 34.36 36.40 1ubi s VAL 17 CO 0.03 -0.20 -0.19 -1.61 -0.31 0.00 0.00 175.10 172.82 174.16 1ubi s GLU 18 N -4.04 2.21 0.54 4.82 0.41 -1.26 0.27 118.70 121.64 118.99 1ubi s GLU 18 Ca 0.32 -0.88 0.28 0.00 -0.41 0.00 0.00 54.97 54.28 52.72 1ubi s GLU 18 Cb 0.07 -2.21 1.53 0.00 -1.78 0.00 0.00 34.13 31.74 30.31 1ubi s GLU 18 CO 0.09 0.57 1.84 -1.35 -0.49 0.00 0.00 175.26 175.92 176.16 1ubi h PRO 19 N 5.04 0.00 -0.00 0.39 0.11 -1.97 0.26 132.00 135.82 133.78 1ubi h PRO 19 Ca -0.46 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.65 65.47 1ubi h PRO 19 Cb 1.15 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.26 31.95 1ubi h PRO 19 CO 0.48 0.00 -0.09 -1.13 -0.21 0.00 0.00 178.00 177.06 175.31 1ubi n SER 20 N -2.64 0.37 -4.77 -2.05 3.41 -1.26 -0.27 113.62 106.40 103.40 1ubi n SER 20 Ca -0.02 -0.51 -0.38 0.00 -0.26 0.00 0.00 58.87 57.71 57.40 1ubi n SER 20 Cb 0.24 -0.11 -0.04 0.00 -0.26 0.00 0.00 64.21 64.05 63.37 1ubi n SER 20 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 174.66 1ubi s ASP 21 N -2.48 6.89 0.61 4.04 1.01 0.90 -1.24 116.67 126.40 123.48 1ubi s ASP 21 Ca 0.29 2.16 -0.09 0.00 0.71 0.00 0.00 52.55 55.62 55.70 1ubi s ASP 21 Cb 0.20 -2.60 -0.02 0.00 1.01 0.00 0.00 42.92 41.51 40.80 1ubi s ASP 21 CO 0.47 -0.40 0.98 0.42 0.21 0.00 0.00 175.17 176.85 176.36 1ubi s THR 22 N -1.45 4.34 0.26 -1.27 -4.23 -1.15 -0.71 115.64 111.43 108.80 1ubi s THR 22 Ca 0.53 0.56 -0.03 0.00 -1.18 0.00 0.00 61.69 61.57 59.69 1ubi s THR 22 Cb -0.27 -3.73 0.15 0.00 1.34 0.00 0.00 72.50 69.99 71.20 1ubi s THR 22 CO 0.34 -0.89 1.80 0.40 -0.54 0.00 0.00 174.62 175.72 176.75 1ubi h ILE 23 N -0.28 1.24 -0.99 2.99 1.08 -0.66 -1.83 117.51 119.06 121.19 1ubi h ILE 23 Ca -0.45 -0.86 0.07 0.00 -0.39 0.00 0.00 64.86 63.23 62.26 1ubi h ILE 23 Cb 1.22 0.62 -0.07 0.00 -3.07 0.00 0.00 36.82 35.52 34.35 1ubi h ILE 23 CO 0.62 0.32 0.63 -0.08 -0.69 0.00 0.00 178.15 178.96 179.04 1ubi h GLU 24 N 0.89 1.10 -0.25 2.37 4.81 -1.58 -1.31 114.58 120.61 120.83 1ubi h GLU 24 Ca 0.19 -0.07 -0.17 0.00 -0.13 0.00 0.00 59.36 59.19 60.22 1ubi h GLU 24 Cb 0.31 -0.25 -0.00 0.00 0.63 0.00 0.00 28.75 29.44 28.28 1ubi h GLU 24 CO -0.00 0.73 -0.52 -0.97 -0.73 0.00 0.00 179.01 177.52 178.64 1ubi h ASN 25 N 1.14 0.79 -0.57 1.04 -1.24 -1.75 2.77 115.58 117.75 120.57 1ubi h ASN 25 Ca 0.43 -0.41 -0.02 0.00 0.71 0.00 0.00 56.30 57.01 56.06 1ubi h ASN 25 Cb 0.20 -0.22 -0.03 0.00 0.73 0.00 0.00 38.32 39.00 38.45 1ubi h ASN 25 CO -0.18 1.16 0.27 0.58 -1.29 0.00 0.00 177.43 177.96 178.38 1ubi h VAL 26 N 0.56 1.21 -0.37 2.57 2.07 -0.93 -1.24 116.25 120.12 121.71 1ubi h VAL 26 Ca 0.02 -0.60 -0.02 0.00 0.82 0.00 0.00 66.70 66.92 67.66 1ubi h VAL 26 Cb 1.08 0.54 -0.02 0.00 -1.52 0.00 0.00 31.29 31.38 30.84 1ubi h VAL 26 CO 0.11 0.24 0.13 0.11 0.02 0.00 0.00 177.57 178.18 177.95 1ubi h LYS 27 N 0.78 0.52 -0.35 1.57 1.57 -1.23 -0.93 116.57 118.50 118.86 1ubi h LYS 27 Ca 0.20 -0.07 -0.13 0.00 -1.87 0.00 0.00 60.65 58.78 59.25 1ubi h LYS 27 Cb 0.13 -0.10 -0.01 0.00 0.08 0.00 0.00 32.23 32.33 33.73 1ubi h LYS 27 CO -0.02 0.45 -0.30 0.00 -0.57 0.00 0.00 179.45 179.00 180.55 1ubi h ALA 28 N 1.63 0.81 -0.59 3.86 0.00 -1.03 -1.40 119.26 122.54 123.44 1ubi h ALA 28 Ca 0.13 -0.41 -0.04 0.00 0.00 0.00 0.00 54.91 54.59 55.37 1ubi h ALA 28 Cb 0.13 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 17.71 1ubi h ALA 28 CO -0.01 0.64 0.19 0.87 0.00 0.00 0.00 179.25 180.95 180.30 1ubi h LYS 29 N 0.64 0.91 -0.75 0.00 1.57 -0.50 0.10 116.57 118.54 119.94 1ubi h LYS 29 Ca 0.07 -0.19 -0.06 0.00 -1.87 0.00 0.00 60.65 58.60 59.65 1ubi h LYS 29 Cb 0.83 -0.13 -0.03 0.00 0.08 0.00 0.00 32.23 32.97 33.29 1ubi h LYS 29 CO 0.07 0.81 0.24 0.82 -0.57 0.00 0.00 179.45 180.82 180.32 1ubi h ILE 30 N 0.83 1.26 -0.46 1.86 2.04 -1.09 -0.67 117.51 121.28 121.08 1ubi h ILE 30 Ca 0.19 -0.91 -0.04 0.00 1.00 0.00 0.00 64.86 65.10 66.15 1ubi h ILE 30 Cb 0.27 0.43 -0.02 0.00 -0.74 0.00 0.00 36.82 36.76 36.80 1ubi h ILE 30 CO -0.01 0.36 0.12 -0.61 0.00 0.00 0.00 178.15 178.01 178.31 1ubi h GLN 31 N 1.12 0.73 -0.90 2.37 4.15 -0.98 0.26 115.11 121.86 123.49 1ubi h GLN 31 Ca 0.24 -0.17 0.03 0.00 0.77 0.00 0.00 58.65 59.52 60.00 1ubi h GLN 31 Cb 0.30 -0.10 -0.05 0.00 0.21 0.00 0.00 27.48 27.85 27.72 1ubi h GLN 31 CO -0.01 0.72 0.59 0.22 -1.93 0.00 0.00 178.83 178.43 178.89 1ubi h ASP 32 N 0.61 0.98 0.34 -0.69 3.58 -0.68 0.14 116.42 120.70 119.36 1ubi h ASP 32 Ca 0.14 -0.01 -0.27 0.00 0.42 0.00 0.00 57.03 57.32 57.19 1ubi h ASP 32 Cb 0.32 -0.23 -0.05 0.00 1.72 0.00 0.00 39.33 41.09 40.58 1ubi h ASP 32 CO 0.00 0.67 -1.88 2.29 -2.88 0.00 0.00 179.24 177.44 177.25 1ubi n LYS 33 N -4.44 0.65 -0.00 0.28 2.85 -0.49 0.93 118.16 117.94 115.13 1ubi n LYS 33 Ca 0.12 0.14 0.00 0.00 -1.05 0.00 0.00 58.31 57.52 58.05 1ubi n LYS 33 Cb 0.10 -1.69 -0.01 0.00 -0.65 0.00 0.00 35.03 32.79 34.17 1ubi n LYS 33 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 177.40 177.74 177.87 1ubi n GLU 34 N -2.85 5.98 -0.80 -1.58 -0.58 0.83 -0.53 120.64 121.12 113.87 1ubi n GLU 34 Ca -0.19 -0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.54 55.17 1ubi n GLU 34 Cb 1.00 -0.60 0.00 0.00 -0.57 0.00 0.00 31.44 31.27 32.66 1ubi n GLU 34 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 177.84 1ubi n GLY 35 N 1.17 0.73 3.66 0.62 0.00 0.40 -1.85 105.19 109.92 108.65 1ubi n GLY 35 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 46.08 1ubi n GLY 35 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 173.96 1ubi s ILE 36 N -2.67 4.59 0.31 -0.61 1.01 -1.26 0.29 121.20 122.87 119.88 1ubi s ILE 36 Ca 0.00 1.91 -0.29 0.00 0.00 0.00 0.00 60.65 62.26 57.75 1ubi s ILE 36 Cb 0.00 -4.29 -0.12 0.00 0.01 0.00 0.00 42.46 38.06 40.58 1ubi s ILE 36 CO 0.00 -0.24 1.56 -2.65 0.00 0.00 0.00 174.94 173.61 173.59 1ubi n PRO 37 N 6.47 2.66 -0.14 2.79 -0.02 -1.26 -2.95 135.00 142.56 141.24 1ubi n PRO 37 Ca 0.12 0.94 0.11 0.00 -2.02 0.00 0.00 63.50 62.65 61.66 1ubi n PRO 37 Cb 0.46 -2.70 0.44 0.00 -0.02 0.00 0.00 33.50 31.68 31.85 1ubi n PRO 37 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 176.94 1ubi h PRO 38 N 4.25 0.53 0.00 0.52 0.11 -1.94 -1.04 132.00 134.42 134.93 1ubi h PRO 38 Ca -0.48 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.60 66.26 1ubi h PRO 38 Cb 1.23 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 32.22 32.89 1ubi h PRO 38 CO 0.75 0.35 0.00 0.22 -0.21 0.00 0.00 178.00 179.11 178.32 1ubi h ASP 39 N 0.55 0.00 0.40 -2.05 1.82 -1.56 0.38 116.42 115.96 113.38 1ubi h ASP 39 Ca 0.32 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.96 55.64 1ubi h ASP 39 Cb 0.51 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.52 39.54 1ubi h ASP 39 CO -0.10 0.00 -0.65 0.00 -1.61 0.00 0.00 179.24 176.88 177.09 1ubi n GLN 40 N -2.84 0.03 -2.96 0.28 6.02 -0.49 -0.97 117.38 116.45 116.78 1ubi n GLN 40 Ca -0.01 0.00 -0.40 0.00 -0.01 0.00 0.00 57.00 56.58 55.64 1ubi n GLN 40 Cb 0.16 -1.51 -0.04 0.00 1.02 0.00 0.00 30.24 29.86 30.14 1ubi n GLN 40 CO 0.00 0.00 0.00 -0.65 -1.01 0.00 0.00 177.06 175.40 175.38 1ubi s GLN 41 N -3.02 4.47 -0.25 -1.09 -0.21 -0.30 0.66 119.66 119.93 117.72 1ubi s GLN 41 Ca 0.10 1.03 -0.00 0.00 0.02 0.00 0.00 55.36 56.50 56.47 1ubi s GLN 41 Cb 0.17 -3.45 0.07 0.00 1.00 0.00 0.00 33.01 30.80 31.65 1ubi s GLN 41 CO 0.74 0.04 -0.00 0.50 -2.12 0.00 0.00 175.29 174.46 176.30 1ubi s ARG 42 N 0.83 1.23 -0.15 2.91 3.52 -0.43 -2.00 118.95 124.86 122.68 1ubi s ARG 42 Ca 0.41 -0.94 -0.14 0.00 -0.13 0.00 0.00 55.73 54.94 55.05 1ubi s ARG 42 Cb -0.19 -2.42 -0.05 0.00 -1.56 0.00 0.00 34.95 30.73 31.75 1ubi s ARG 42 CO 0.21 -0.70 0.30 -0.51 -0.81 0.00 0.00 175.30 173.79 174.05 1ubi s LEU 43 N 1.50 4.26 -0.08 -0.88 1.43 0.36 0.14 118.68 125.41 124.04 1ubi s LEU 43 Ca -0.01 0.54 0.04 0.00 -1.03 0.00 0.00 54.13 53.66 52.98 1ubi s LEU 43 Cb -0.18 -2.38 0.00 0.00 0.03 0.00 0.00 46.19 43.66 45.79 1ubi s LEU 43 CO -0.10 0.12 -0.21 -0.63 0.23 0.00 0.00 176.35 175.77 175.29 1ubi s ILE 44 N 0.32 1.79 -0.07 -0.59 1.01 0.58 0.12 121.20 124.35 121.92 1ubi s ILE 44 Ca 0.17 -0.87 -0.03 0.00 0.00 0.00 0.00 60.65 59.92 58.98 1ubi s ILE 44 Cb -0.13 -1.55 0.04 0.00 0.01 0.00 0.00 42.46 40.82 41.42 1ubi s ILE 44 CO 0.04 0.50 0.15 0.12 0.00 0.00 0.00 174.94 175.76 176.06 1ubi s PHE 45 N 0.35 -0.17 -1.51 3.97 5.36 -0.47 0.46 117.98 125.97 125.39 1ubi s PHE 45 Ca -0.15 0.51 -0.09 0.00 -0.96 0.00 0.00 56.93 56.24 57.02 1ubi s PHE 45 Cb -0.17 -0.11 0.07 0.00 -0.34 0.00 0.00 43.02 42.48 43.76 1ubi s PHE 45 CO 0.07 -0.19 0.77 0.00 -1.46 0.00 0.00 175.22 174.41 174.47 1ubi n ALA 46 N 4.39 -1.57 -0.99 11.12 0.00 -0.43 0.13 120.51 133.16 132.20 1ubi n ALA 46 Ca -0.23 -0.02 0.00 0.00 0.00 0.00 0.00 53.44 53.19 52.54 1ubi n ALA 46 Cb 0.51 -3.16 0.00 0.00 0.00 0.00 0.00 19.45 16.80 16.57 1ubi n ALA 46 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 177.29 1ubi n GLY 47 N -1.67 0.29 3.52 0.00 0.00 0.17 -3.99 105.19 103.51 102.34 1ubi n GLY 47 Ca -0.09 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.60 45.35 1ubi n GLY 47 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 173.81 1ubi s LYS 48 N -0.86 2.59 -0.20 1.61 1.02 -0.09 -3.74 119.74 120.08 121.57 1ubi s LYS 48 Ca 0.00 -0.64 -0.25 0.00 0.02 0.00 0.00 55.97 55.10 54.55 1ubi s LYS 48 Cb 0.00 -2.46 -0.01 0.00 -0.52 0.00 0.00 37.83 34.84 34.53 1ubi s LYS 48 CO 0.00 0.64 0.83 -1.14 -0.92 0.00 0.00 175.35 174.76 174.70 1ubi s GLN 49 N -0.77 4.25 0.13 1.68 0.74 -0.81 -0.50 119.66 124.40 122.41 1ubi s GLN 49 Ca 0.12 0.99 -0.30 0.00 0.05 0.00 0.00 55.36 56.22 55.74 1ubi s GLN 49 Cb -0.11 -3.60 -0.07 0.00 1.10 0.00 0.00 33.01 30.33 29.00 1ubi s GLN 49 CO 0.01 -0.40 1.12 -0.51 -0.55 0.00 0.00 175.29 174.96 175.67 1ubi s LEU 50 N 2.43 4.45 -0.12 3.68 1.43 0.02 -3.77 118.68 126.80 125.52 1ubi s LEU 50 Ca 0.37 2.05 -0.14 0.00 -1.03 0.00 0.00 54.13 55.38 54.24 1ubi s LEU 50 Cb -0.16 -3.59 -0.05 0.00 0.03 0.00 0.00 46.19 42.42 41.57 1ubi s LEU 50 CO 0.10 -0.30 0.32 -0.70 0.23 0.00 0.00 176.35 176.00 176.66 1ubi s GLU 51 N 0.11 4.09 0.28 1.70 2.12 -1.26 -0.29 118.70 125.44 122.94 1ubi s GLU 51 Ca 0.52 0.17 -0.01 0.00 0.36 0.00 0.00 54.97 56.01 55.96 1ubi s GLU 51 Cb -0.29 -3.35 0.63 0.00 0.26 0.00 0.00 34.13 31.38 31.57 1ubi s GLU 51 CO 0.33 0.39 1.63 -0.44 -0.54 0.00 0.00 175.26 176.64 175.87 1ubi h ASP 52 N 6.05 -0.16 1.30 -1.70 3.32 -1.71 -1.46 116.42 122.07 120.03 1ubi h ASP 52 Ca -0.45 0.21 0.00 0.00 0.02 0.00 0.00 57.03 56.81 56.96 1ubi h ASP 52 Cb 1.19 0.32 0.00 0.00 0.22 0.00 0.00 39.33 41.05 40.85 1ubi h ASP 52 CO 0.70 -0.19 0.00 1.23 -1.72 0.00 0.00 179.24 179.27 177.33 1ubi h GLY 53 N 0.15 0.00 -1.29 2.75 0.00 -0.74 -0.13 103.07 103.82 106.66 1ubi h GLY 53 Ca 0.52 0.00 -0.49 0.00 0.00 0.00 0.00 47.33 47.36 45.17 1ubi h GLY 53 CO -0.69 0.00 0.32 0.50 0.00 0.00 0.00 176.54 176.67 174.87 1ubi s ARG 54 N -3.30 2.95 0.35 4.80 1.81 -0.65 -3.20 118.95 121.72 119.05 1ubi s ARG 54 Ca 0.06 0.30 0.07 0.00 -1.72 0.00 0.00 55.73 54.44 54.39 1ubi s ARG 54 Cb 0.09 -2.13 -0.02 0.00 -0.45 0.00 0.00 34.95 32.45 32.65 1ubi s ARG 54 CO 0.55 -0.85 0.39 0.95 -0.68 0.00 0.00 175.30 175.66 175.35 1ubi s THR 55 N -3.19 3.61 0.40 0.02 -4.23 -1.26 0.27 115.64 111.26 108.40 1ubi s THR 55 Ca 0.56 -1.19 0.08 0.00 -1.18 0.00 0.00 61.69 59.96 59.69 1ubi s THR 55 Cb -0.11 -3.24 0.21 0.00 1.34 0.00 0.00 72.50 70.70 72.26 1ubi s THR 55 CO 0.49 -0.14 1.98 -0.07 -0.54 0.00 0.00 174.62 176.35 176.56 1ubi h LEU 56 N 1.04 0.33 -1.28 4.79 3.38 -1.09 -2.18 115.31 120.31 117.92 1ubi h LEU 56 Ca -0.44 -0.04 -0.07 0.00 0.09 0.00 0.00 57.88 57.42 58.71 1ubi h LEU 56 Cb 1.26 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 41.91 40.37 1ubi h LEU 56 CO 0.55 0.36 -0.26 0.77 0.09 0.00 0.00 178.44 179.94 180.81 1ubi h SER 57 N 0.36 0.15 -0.44 -0.43 4.64 -1.37 -2.17 113.55 114.29 113.33 1ubi h SER 57 Ca 0.09 -0.04 0.07 0.00 -0.47 0.00 0.00 61.79 61.43 61.08 1ubi h SER 57 Cb 0.17 -0.04 -0.02 0.00 -0.31 0.00 0.00 62.40 62.20 62.53 1ubi h SER 57 CO -0.00 0.42 0.30 0.44 -0.87 0.00 0.00 176.83 177.12 178.31 1ubi h ASP 58 N 0.14 0.28 -0.02 4.97 3.32 -1.72 0.82 116.42 124.21 124.19 1ubi h ASP 58 Ca 0.02 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.07 57.18 1ubi h ASP 58 Cb 0.55 -0.06 0.00 0.00 0.22 0.00 0.00 39.33 40.04 40.10 1ubi h ASP 58 CO 0.04 0.18 -0.02 -1.22 -1.72 0.00 0.00 179.24 176.50 177.40 1ubi n TYR 59 N -4.47 0.00 -2.96 4.55 4.01 -0.95 0.38 117.16 117.73 115.51 1ubi n TYR 59 Ca 0.06 0.00 -0.19 0.00 -0.16 0.00 0.00 57.90 57.61 58.25 1ubi n TYR 59 Cb 0.28 -0.00 0.04 0.00 -0.31 0.00 0.00 39.34 39.34 40.07 1ubi n TYR 59 CO 0.00 0.00 0.00 -1.71 -0.46 0.00 0.00 176.86 174.69 174.70 1ubi n ASN 60 N 0.91 -5.43 -4.62 7.72 4.05 -0.31 -0.94 115.26 116.65 115.90 1ubi n ASN 60 Ca 0.15 -0.27 -0.43 0.00 0.45 0.00 0.00 54.58 54.49 54.12 1ubi n ASN 60 Cb 0.52 -4.24 -0.02 0.00 1.23 0.00 0.00 39.78 37.26 37.41 1ubi n ASN 60 CO 0.00 0.00 0.00 -0.63 -3.05 0.00 0.00 177.26 173.58 174.34 1ubi s ILE 61 N -3.10 4.14 0.43 -1.44 1.01 -1.00 -2.80 121.20 118.44 118.60 1ubi s ILE 61 Ca 0.28 1.23 0.07 0.00 0.00 0.00 0.00 60.65 62.24 62.42 1ubi s ILE 61 Cb -0.13 -4.32 0.01 0.00 0.01 0.00 0.00 42.46 38.03 36.74 1ubi s ILE 61 CO 0.35 -0.69 0.59 -1.10 0.00 0.00 0.00 174.94 174.08 174.61 1ubi s GLN 62 N 4.38 2.82 0.31 2.79 -0.21 -1.13 0.09 119.66 128.72 124.74 1ubi s GLN 62 Ca 0.54 -1.18 -0.28 0.00 0.02 0.00 0.00 55.36 54.46 53.66 1ubi s GLN 62 Cb -0.13 -2.73 -0.13 0.00 1.00 0.00 0.00 33.01 31.02 31.65 1ubi s GLN 62 CO 0.27 -0.30 1.20 0.36 -2.12 0.00 0.00 175.29 174.71 175.97 1ubi n LYS 63 N -1.89 1.85 -1.18 2.91 2.85 -0.98 -1.04 118.16 120.69 120.30 1ubi n LYS 63 Ca 0.08 0.65 -0.06 0.00 -1.05 0.00 0.00 58.31 57.92 57.79 1ubi n LYS 63 Cb 0.59 -2.17 -0.03 0.00 -0.65 0.00 0.00 35.03 32.78 32.65 1ubi n LYS 63 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 177.40 177.74 175.81 1ubi n GLU 64 N 0.74 -0.57 -1.80 -1.58 1.02 0.30 -4.21 120.64 114.53 113.95 1ubi n GLU 64 Ca 0.07 0.65 -0.32 0.00 -0.02 0.00 0.00 57.16 57.54 57.89 1ubi n GLU 64 Cb 0.34 -4.42 0.03 0.00 -0.02 0.00 0.00 31.44 27.37 25.90 1ubi n GLU 64 CO 0.00 0.00 0.00 -1.12 1.18 0.00 0.00 177.13 177.19 175.25 1ubi s SER 65 N -2.73 5.53 -0.18 1.62 0.01 -0.98 -4.15 113.70 112.82 114.73 1ubi s SER 65 Ca 0.00 1.74 -0.00 0.00 1.31 0.00 0.00 55.95 59.00 60.89 1ubi s SER 65 Cb 0.00 -2.52 0.01 0.00 0.21 0.00 0.00 66.02 63.72 64.91 1ubi s SER 65 CO 0.00 -1.34 -0.15 -0.89 0.41 0.00 0.00 173.24 171.27 172.16 1ubi s THR 66 N -2.71 2.57 0.11 1.44 2.01 -1.26 0.14 115.64 117.94 117.11 1ubi s THR 66 Ca 0.61 -0.78 -0.02 0.00 0.31 0.00 0.00 61.69 61.81 62.34 1ubi s THR 66 Cb -0.15 -2.10 -0.05 0.00 0.01 0.00 0.00 72.50 70.21 70.08 1ubi s THR 66 CO 0.45 0.51 0.30 -0.76 -0.69 0.00 0.00 174.62 174.43 173.95 1ubi s LEU 67 N 1.13 4.31 -0.18 4.42 1.43 0.14 0.23 118.68 130.16 127.11 1ubi s LEU 67 Ca 0.01 0.41 -0.07 0.00 -1.03 0.00 0.00 54.13 53.45 53.90 1ubi s LEU 67 Cb -0.14 -3.12 -0.04 0.00 0.03 0.00 0.00 46.19 42.92 44.26 1ubi s LEU 67 CO -0.05 0.09 0.05 -1.00 0.23 0.00 0.00 176.35 175.67 175.77 1ubi s HIS 68 N -1.62 3.20 -0.29 0.29 3.76 0.42 0.02 115.29 121.08 118.38 1ubi s HIS 68 Ca 0.38 -0.03 -0.09 0.00 -0.15 0.00 0.00 55.06 55.17 55.00 1ubi s HIS 68 Cb -0.12 -2.07 -0.01 0.00 1.11 0.00 0.00 32.58 31.48 30.53 1ubi s HIS 68 CO 0.27 0.08 0.12 -1.17 -0.85 0.00 0.00 174.74 173.19 173.15 1ubi s LEU 69 N 0.46 3.88 -0.11 0.89 0.20 0.50 0.54 118.68 125.05 124.46 1ubi s LEU 69 Ca 0.02 -0.44 0.00 0.00 0.69 0.00 0.00 54.13 54.40 53.89 1ubi s LEU 69 Cb -0.13 -1.97 -0.02 0.00 -0.43 0.00 0.00 46.19 43.64 44.38 1ubi s LEU 69 CO 0.01 -0.14 -0.12 -0.69 -0.29 0.00 0.00 176.35 175.12 175.27 1ubi s VAL 70 N 1.60 3.23 -0.01 1.68 1.01 0.02 0.86 120.40 128.79 126.94 1ubi s VAL 70 Ca 0.05 -0.62 -0.16 0.00 0.00 0.00 0.00 61.98 61.25 60.80 1ubi s VAL 70 Cb -0.16 -2.34 -0.06 0.00 0.00 0.00 0.00 36.38 33.82 34.91 1ubi s VAL 70 CO 0.05 0.55 0.45 -0.76 0.00 0.00 0.00 175.10 175.39 174.00 1ubi s LEU 71 N -0.04 4.45 -0.38 3.92 1.02 -1.16 -0.56 118.68 125.92 123.13 1ubi s LEU 71 Ca -0.02 0.99 0.03 0.00 0.02 0.00 0.00 54.13 55.15 53.94 1ubi s LEU 71 Cb -0.14 -2.67 0.11 0.00 0.02 0.00 0.00 46.19 43.51 42.85 1ubi s LEU 71 CO 0.04 0.25 0.12 0.00 0.02 0.00 0.00 176.35 176.78 177.83 1ubi s ARG 72 N -0.75 1.46 0.35 1.70 1.70 0.10 -3.88 118.95 119.63 123.49 1ubi s ARG 72 Ca 0.25 -1.94 -0.22 0.00 -0.47 0.00 0.00 55.73 53.35 55.61 1ubi s ARG 72 Cb -0.17 -2.97 -0.10 0.00 -0.57 0.00 0.00 34.95 31.14 31.35 1ubi s ARG 72 CO 0.14 -1.00 0.90 -0.51 -1.08 0.00 0.00 175.30 173.75 175.35 1ubi s LEU 73 N 0.69 4.15 -0.73 -1.89 1.02 -1.27 -3.48 118.68 117.19 0.00 diff 1ubi s LEU 73 Ca 0.13 1.67 -0.15 0.00 0.02 0.00 0.00 54.13 55.80 0.00 diff 1ubi s LEU 73 Cb -0.21 -4.18 0.18 0.00 0.02 0.00 0.00 46.19 42.00 0.00 diff 1ubi s LEU 73 CO -0.08 -0.19 0.70 -0.60 0.02 0.00 0.00 176.35 176.20 0.00 diff 1ubi s ARG 74 N -2.59 3.37 0.00 1.70 3.52 -1.26 -4.29 118.95 119.40 0.00 diff 1ubi s ARG 74 Ca 0.55 -2.11 0.00 0.00 -0.13 0.00 0.00 55.73 54.04 0.00 diff 1ubi s ARG 74 Cb -0.14 -4.40 0.00 0.00 -1.56 0.00 0.00 34.95 28.85 0.00 diff 1ubi s ARG 74 CO 0.18 -1.35 0.00 0.41 -0.81 0.00 0.00 175.30 173.74 0.00 diff 1ubi n GLY 75 N 4.55 3.73 0.00 8.12 0.00 -1.26 -4.80 105.19 115.52 0.00 diff 1ubi n GLY 75 Ca 0.04 -1.19 0.00 0.00 0.00 0.00 0.00 46.02 44.87 0.00 diff 1ubi n GLY 75 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 0.00 diff