#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jpq h PRO 2 N 0.00 -0.09 0.00 0.03 0.11 -2.06 -3.47 132.00 126.52 2jpq h PRO 2 Ca 0.00 0.01 0.00 0.00 0.11 0.00 0.00 66.00 66.12 2jpq h PRO 2 Cb 0.00 0.02 0.00 0.00 0.11 0.00 0.00 31.00 31.13 2jpq h PRO 2 CO 0.00 -0.06 0.00 0.44 -0.21 0.00 0.00 178.00 178.17 2jpq n ILE 3 N -3.04 0.00 -3.60 4.15 -5.35 -1.26 -5.08 119.36 105.18 2jpq n ILE 3 Ca -0.01 0.00 -0.00 0.00 -0.27 0.00 0.00 62.75 62.47 2jpq n ILE 3 Cb 0.04 0.00 -0.00 0.00 -1.74 0.00 0.00 39.64 37.94 2jpq n ILE 3 CO 0.00 0.00 0.00 0.41 -1.76 0.00 0.00 176.55 175.20 2jpq n THR 4 N -0.79 0.00 0.83 7.28 -1.04 -1.26 -4.86 114.28 114.44 2jpq n THR 4 Ca 0.00 -0.01 0.08 0.00 -2.04 0.00 0.00 64.05 62.08 2jpq n THR 4 Cb 0.00 0.01 0.43 0.00 -1.82 0.00 0.00 70.33 68.95 2jpq n THR 4 CO 0.00 0.00 0.00 -1.20 -0.64 0.00 0.00 175.07 173.23 2jpq n SER 5 N -2.19 0.00 0.00 8.00 7.64 -1.26 -4.88 113.62 120.93 2jpq n SER 5 Ca 0.00 -0.03 0.00 0.00 1.01 0.00 0.00 58.87 59.85 2jpq n SER 5 Cb 0.00 -0.25 0.00 0.00 -1.01 0.00 0.00 64.21 62.95 2jpq n SER 5 CO 0.00 0.00 0.00 1.17 -3.01 0.00 0.00 175.04 173.20 2jpq n LYS 6 N -1.25 0.00 0.00 1.43 4.81 -1.26 -4.93 118.16 116.96 2jpq n LYS 6 Ca 0.09 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.53 2jpq n LYS 6 Cb 0.12 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.17 2jpq n LYS 6 CO 0.00 0.00 0.00 0.66 1.17 0.00 0.00 177.40 179.23 2jpq n TYR 7 N 0.00 -0.61 -3.15 5.64 4.01 -1.26 -4.63 117.16 117.15 2jpq n TYR 7 Ca 0.00 0.00 -0.40 0.00 -0.16 0.00 0.00 57.90 57.34 2jpq n TYR 7 Cb 0.00 0.14 -0.06 0.00 -0.31 0.00 0.00 39.34 39.11 2jpq n TYR 7 CO 0.00 0.00 0.00 0.99 -0.46 0.00 0.00 176.86 177.39 2jpq s THR 8 N 0.00 5.05 0.25 -0.72 2.01 -1.26 -4.96 115.64 116.01 2jpq s THR 8 Ca 0.00 1.13 -0.05 0.00 0.31 0.00 0.00 61.69 63.08 2jpq s THR 8 Cb 0.00 -3.92 0.25 0.00 0.01 0.00 0.00 72.50 68.84 2jpq s THR 8 CO 0.00 0.14 1.90 -2.24 -0.69 0.00 0.00 174.62 173.73 2jpq h ASP 9 N 7.44 1.06 -0.82 3.53 2.03 -1.99 -0.53 116.42 127.14 2jpq h ASP 9 Ca -0.32 -0.01 0.08 0.00 -0.73 0.00 0.00 57.03 56.04 2jpq h ASP 9 Cb 1.15 -0.25 -0.07 0.00 -0.83 0.00 0.00 39.33 39.33 2jpq h ASP 9 CO 0.76 0.73 0.48 -0.33 -1.03 0.00 0.00 179.24 179.86 2jpq h GLU 10 N 1.24 0.81 0.29 4.15 4.39 -1.98 0.76 114.58 124.24 2jpq h GLU 10 Ca 0.38 -0.05 -0.01 0.00 0.34 0.00 0.00 59.36 60.02 2jpq h GLU 10 Cb -0.02 -0.18 0.00 0.00 -0.10 0.00 0.00 28.75 28.45 2jpq h GLU 10 CO -0.12 0.54 -0.14 0.37 -1.16 0.00 0.00 179.01 178.50 2jpq h GLN 11 N 0.84 -0.37 -0.10 2.33 4.15 -1.63 -2.51 115.11 117.82 2jpq h GLN 11 Ca 0.38 0.03 0.03 0.00 0.77 0.00 0.00 58.65 59.86 2jpq h GLN 11 Cb 0.29 0.08 -0.04 0.00 0.21 0.00 0.00 27.48 28.03 2jpq h GLN 11 CO -0.22 -0.03 -0.11 0.28 -1.93 0.00 0.00 178.83 176.83 2jpq h VAL 12 N -0.85 0.70 -0.56 2.39 2.07 -0.98 0.11 116.25 119.12 2jpq h VAL 12 Ca -0.04 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.48 2jpq h VAL 12 Cb 0.52 0.70 -0.03 0.00 -1.52 0.00 0.00 31.29 30.96 2jpq h VAL 12 CO 0.06 0.00 0.34 -0.08 0.02 0.00 0.00 177.57 177.91 2jpq h GLU 13 N -0.14 0.76 0.00 1.57 4.81 -0.95 -0.90 114.58 119.74 2jpq h GLU 13 Ca 0.07 -0.07 -0.12 0.00 -0.13 0.00 0.00 59.36 59.11 2jpq h GLU 13 Cb 0.24 -0.16 -0.02 0.00 0.63 0.00 0.00 28.75 29.45 2jpq h GLU 13 CO -0.18 0.55 -0.59 0.87 -0.73 0.00 0.00 179.01 178.92 2jpq h LYS 14 N 0.76 0.00 -0.14 1.92 6.56 -1.10 0.44 116.57 125.00 2jpq h LYS 14 Ca 0.20 0.00 -0.02 0.00 -1.06 0.00 0.00 60.65 59.77 2jpq h LYS 14 Cb -0.02 0.00 -0.01 0.00 -0.57 0.00 0.00 32.23 31.64 2jpq h LYS 14 CO -0.04 0.59 0.02 0.82 -2.06 0.00 0.00 179.45 178.79 2jpq h ILE 15 N 0.00 1.22 -0.86 1.86 2.04 -0.60 -2.33 117.51 118.84 2jpq h ILE 15 Ca -0.01 -0.72 0.05 0.00 1.00 0.00 0.00 64.86 65.18 2jpq h ILE 15 Cb 1.10 1.42 -0.06 0.00 -0.74 0.00 0.00 36.82 38.54 2jpq h ILE 15 CO 0.08 0.21 0.55 -0.07 0.00 0.00 0.00 178.15 178.92 2jpq h LEU 16 N 0.02 0.89 -0.57 1.44 3.38 -0.79 -1.23 115.31 118.44 2jpq h LEU 16 Ca 0.04 0.00 0.04 0.00 0.09 0.00 0.00 57.88 58.06 2jpq h LEU 16 Cb 0.31 -0.18 -0.04 0.00 0.09 0.00 0.00 40.66 40.83 2jpq h LEU 16 CO 0.00 0.59 0.32 0.00 0.09 0.00 0.00 178.44 179.44 2jpq h ALA 17 N 1.38 0.74 -0.45 1.53 0.00 -0.80 0.29 119.26 121.95 2jpq h ALA 17 Ca 0.36 0.00 -0.12 0.00 0.00 0.00 0.00 54.91 55.16 2jpq h ALA 17 Cb 0.09 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 2jpq h ALA 17 CO -0.14 0.01 -0.19 0.93 0.00 0.00 0.00 179.25 179.86 2jpq h GLU 18 N 0.62 0.88 -0.34 0.00 5.08 -0.84 -0.80 114.58 119.18 2jpq h GLU 18 Ca 0.24 -0.35 -0.03 0.00 -1.00 0.00 0.00 59.36 58.22 2jpq h GLU 18 Cb 0.09 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.29 2jpq h GLU 18 CO -0.14 1.00 0.10 0.28 -1.00 0.00 0.00 179.01 179.24 2jpq h VAL 19 N 0.77 1.21 -0.15 3.13 2.07 -0.73 -1.85 116.25 120.70 2jpq h VAL 19 Ca 0.11 -0.71 -0.02 0.00 0.82 0.00 0.00 66.70 66.90 2jpq h VAL 19 Cb 0.73 1.03 -0.01 0.00 -1.52 0.00 0.00 31.29 31.52 2jpq h VAL 19 CO 0.06 0.24 0.00 0.00 0.02 0.00 0.00 177.57 177.89 2jpq h ALA 20 N 0.93 1.73 -0.46 1.67 0.00 -0.26 -0.43 119.26 122.45 2jpq h ALA 20 Ca 0.11 -0.09 -0.12 0.00 0.00 0.00 0.00 54.91 54.80 2jpq h ALA 20 Cb 0.27 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 2jpq h ALA 20 CO -0.00 0.21 -0.18 1.25 0.00 0.00 0.00 179.25 180.52 2jpq h LEU 21 N 0.21 0.95 -0.21 0.00 6.46 -0.78 -0.48 115.31 121.46 2jpq h LEU 21 Ca 0.05 -0.39 -0.01 0.00 -0.12 0.00 0.00 57.88 57.41 2jpq h LEU 21 Cb 0.15 -0.26 -0.01 0.00 -0.73 0.00 0.00 40.66 39.81 2jpq h LEU 21 CO 0.00 1.13 0.11 0.58 -0.62 0.00 0.00 178.44 179.64 2jpq h VAL 22 N 0.77 1.13 -0.82 1.05 2.07 -0.46 0.15 116.25 120.13 2jpq h VAL 22 Ca 0.11 -0.36 0.03 0.00 0.82 0.00 0.00 66.70 67.30 2jpq h VAL 22 Cb 0.75 0.98 -0.05 0.00 -1.52 0.00 0.00 31.29 31.45 2jpq h VAL 22 CO 0.06 0.12 0.54 -0.07 0.02 0.00 0.00 177.57 178.24 2jpq h LEU 23 N 0.22 0.88 0.08 2.57 4.07 -1.01 0.27 115.31 122.39 2jpq h LEU 23 Ca 0.07 -0.01 -0.00 0.00 0.08 0.00 0.00 57.88 58.02 2jpq h LEU 23 Cb 0.10 -0.21 0.00 0.00 1.08 0.00 0.00 40.66 41.64 2jpq h LEU 23 CO -0.01 0.61 -0.04 -0.08 -1.08 0.00 0.00 178.44 177.84 2jpq h GLU 24 N 1.03 -0.11 -0.74 1.13 4.57 -0.65 0.20 114.58 120.01 2jpq h GLU 24 Ca 0.32 0.01 -0.05 0.00 -1.18 0.00 0.00 59.36 58.47 2jpq h GLU 24 Cb 0.02 0.02 -0.03 0.00 -0.16 0.00 0.00 28.75 28.60 2jpq h GLU 24 CO -0.09 0.38 0.28 -0.22 -1.18 0.00 0.00 179.01 178.18 2jpq h LYS 25 N -0.67 1.11 -0.04 1.92 3.64 -0.51 -2.00 116.57 120.02 2jpq h LYS 25 Ca -0.01 -0.21 0.00 0.00 -1.27 0.00 0.00 60.65 59.16 2jpq h LYS 25 Cb 0.54 -0.18 0.00 0.00 -0.41 0.00 0.00 32.23 32.19 2jpq h LYS 25 CO 0.02 0.92 0.00 0.72 -2.27 0.00 0.00 179.45 178.84 2jpq n HIS 26 N -4.32 0.05 -3.65 1.91 8.25 0.06 -4.93 115.22 112.60 2jpq n HIS 26 Ca 0.06 -0.02 -0.23 0.00 -0.26 0.00 0.00 57.72 57.27 2jpq n HIS 26 Cb 0.19 0.00 0.06 0.00 1.12 0.00 0.00 29.99 31.36 2jpq n HIS 26 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 2jpq n ALA 27 N -0.14 -1.67 -2.11 -1.41 0.00 -0.75 -4.91 120.51 109.52 2jpq n ALA 27 Ca 0.19 0.10 -0.42 0.00 0.00 0.00 0.00 53.44 53.30 2jpq n ALA 27 Cb 0.27 -3.60 -0.03 0.00 0.00 0.00 0.00 19.45 16.09 2jpq n ALA 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2jpq s ALA 28 N -3.41 3.62 0.73 0.00 0.00 0.62 -4.99 121.76 118.33 2jpq s ALA 28 Ca 0.30 0.95 -0.14 0.00 0.00 0.00 0.00 51.96 53.07 2jpq s ALA 28 Cb -0.14 -3.66 0.04 0.00 0.00 0.00 0.00 23.12 19.36 2jpq s ALA 28 CO 0.77 -1.09 1.16 -1.12 0.00 0.00 0.00 175.76 175.48 2jpq s SER 29 N 2.36 4.42 0.20 0.00 0.01 -1.26 -4.75 113.70 114.68 2jpq s SER 29 Ca 0.68 2.16 -0.11 0.00 1.31 0.00 0.00 55.95 60.00 2jpq s SER 29 Cb -0.33 -2.57 0.26 0.00 0.21 0.00 0.00 66.02 63.59 2jpq s SER 29 CO 0.28 -2.10 1.72 -0.65 0.41 0.00 0.00 173.24 172.89 2jpq h PRO 30 N -0.41 0.28 -0.39 12.44 0.11 -1.99 0.28 132.00 142.31 2jpq h PRO 30 Ca -0.46 -0.02 -0.00 0.00 0.11 0.00 0.00 66.00 65.63 2jpq h PRO 30 Cb 1.27 -0.06 -0.02 0.00 0.11 0.00 0.00 31.00 32.30 2jpq h PRO 30 CO 0.51 0.18 0.24 0.93 -0.21 0.00 0.00 178.00 179.64 2jpq h GLU 31 N 0.29 0.54 -0.82 1.05 3.07 -1.99 -1.60 114.58 115.11 2jpq h GLU 31 Ca 0.30 -0.05 -0.01 0.00 -0.50 0.00 0.00 59.36 59.09 2jpq h GLU 31 Cb 0.41 -0.11 -0.04 0.00 -0.84 0.00 0.00 28.75 28.17 2jpq h GLU 31 CO -0.36 0.40 0.47 1.25 -1.40 0.00 0.00 179.01 179.37 2jpq h LEU 32 N 0.52 1.00 0.24 1.33 5.85 -1.71 0.60 115.31 123.14 2jpq h LEU 32 Ca 0.14 -0.07 -0.01 0.00 0.84 0.00 0.00 57.88 58.78 2jpq h LEU 32 Cb 0.01 -0.25 -0.01 0.00 0.37 0.00 0.00 40.66 40.78 2jpq h LEU 32 CO -0.03 0.79 -0.16 0.74 -0.34 0.00 0.00 178.44 179.44 2jpq h THR 33 N 1.14 0.66 -0.07 1.05 2.02 0.08 -0.46 112.91 117.34 2jpq h THR 33 Ca 0.29 0.00 -0.10 0.00 0.77 0.00 0.00 66.41 67.38 2jpq h THR 33 Cb -0.01 0.66 -0.01 0.00 -1.74 0.00 0.00 68.15 67.05 2jpq h THR 33 CO -0.05 0.00 -0.40 0.25 0.37 0.00 0.00 175.52 175.69 2jpq h LEU 34 N -0.39 0.15 -0.24 2.58 6.46 -1.09 -2.20 115.31 120.57 2jpq h LEU 34 Ca -0.02 -0.06 0.05 0.00 -0.12 0.00 0.00 57.88 57.73 2jpq h LEU 34 Cb 0.34 -0.04 -0.04 0.00 -0.73 0.00 0.00 40.66 40.18 2jpq h LEU 34 CO 0.01 0.54 -0.03 -0.03 -0.62 0.00 0.00 178.44 178.31 2jpq h MET 35 N 0.12 0.04 -0.74 1.25 4.05 -0.53 -2.13 114.93 116.98 2jpq h MET 35 Ca 0.01 -0.00 -0.02 0.00 -0.28 0.00 0.00 59.70 59.41 2jpq h MET 35 Cb 0.77 -0.01 -0.04 0.00 -0.80 0.00 0.00 31.60 31.52 2jpq h MET 35 CO 0.06 0.03 0.40 0.82 0.23 0.00 0.00 176.91 178.44 2jpq h ILE 36 N 0.04 1.22 -0.80 1.77 2.04 -0.54 -0.94 117.51 120.31 2jpq h ILE 36 Ca 0.12 -0.56 0.05 0.00 1.00 0.00 0.00 64.86 65.47 2jpq h ILE 36 Cb 0.16 0.23 -0.06 0.00 -0.74 0.00 0.00 36.82 36.41 2jpq h ILE 36 CO -0.22 0.25 0.49 0.00 0.00 0.00 0.00 178.15 178.67 2jpq h ALA 37 N 1.40 1.08 -0.34 1.87 0.00 -0.95 -0.05 119.26 122.26 2jpq h ALA 37 Ca 0.26 -0.01 -0.10 0.00 0.00 0.00 0.00 54.91 55.06 2jpq h ALA 37 Cb 0.03 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.59 2jpq h ALA 37 CO -0.04 0.23 -0.20 0.78 0.00 0.00 0.00 179.25 180.02 2jpq h GLY 38 N 0.91 0.70 1.02 0.00 0.00 -0.64 -1.73 103.07 103.32 2jpq h GLY 38 Ca 0.34 -0.57 -0.04 0.00 0.00 0.00 0.00 47.33 47.06 2jpq h GLY 38 CO -0.16 0.52 0.25 3.43 0.00 0.00 0.00 176.54 180.58 2jpq h ASN 39 N 0.58 0.95 0.23 0.19 2.35 -0.34 -0.73 115.58 118.82 2jpq h ASN 39 Ca 0.09 -0.19 -0.01 0.00 -0.55 0.00 0.00 56.30 55.64 2jpq h ASN 39 Cb 0.66 -0.25 0.00 0.00 0.05 0.00 0.00 38.32 38.79 2jpq h ASN 39 CO 0.05 0.88 -0.11 0.40 -1.65 0.00 0.00 177.43 177.00 2jpq h ILE 40 N 0.96 0.78 -0.14 2.81 2.04 -0.80 -1.50 117.51 121.67 2jpq h ILE 40 Ca 0.22 -0.06 0.04 0.00 1.00 0.00 0.00 64.86 66.06 2jpq h ILE 40 Cb 0.25 0.82 -0.04 0.00 -0.74 0.00 0.00 36.82 37.10 2jpq h ILE 40 CO -0.01 0.01 -0.11 0.00 0.00 0.00 0.00 178.15 178.04 2jpq h ALA 41 N 0.42 -0.00 -0.24 1.87 0.00 -1.14 -1.66 119.26 118.50 2jpq h ALA 41 Ca -0.03 0.06 0.03 0.00 0.00 0.00 0.00 54.91 54.96 2jpq h ALA 41 Cb 0.27 0.24 -0.03 0.00 0.00 0.00 0.00 17.79 18.27 2jpq h ALA 41 CO 0.05 -0.56 0.06 1.15 0.00 0.00 0.00 179.25 179.95 2jpq h THR 42 N -0.12 0.91 -0.90 0.00 2.02 -1.08 -0.04 112.91 113.69 2jpq h THR 42 Ca 0.09 -0.05 0.01 0.00 0.77 0.00 0.00 66.41 67.23 2jpq h THR 42 Cb 0.25 0.74 -0.05 0.00 -1.74 0.00 0.00 68.15 67.36 2jpq h THR 42 CO -0.22 0.03 0.60 -1.13 0.37 0.00 0.00 175.52 175.17 2jpq h ASN 43 N 0.15 1.03 -0.49 4.18 -1.24 -0.99 -0.37 115.58 117.86 2jpq h ASN 43 Ca 0.11 -0.02 -0.06 0.00 0.71 0.00 0.00 56.30 57.03 2jpq h ASN 43 Cb 0.09 -0.25 -0.02 0.00 0.73 0.00 0.00 38.32 38.87 2jpq h ASN 43 CO -0.13 0.74 0.05 0.58 -1.29 0.00 0.00 177.43 177.38 2jpq h VAL 44 N 1.21 1.25 0.00 2.57 2.07 -0.95 -1.16 116.25 121.25 2jpq h VAL 44 Ca 0.34 -0.98 0.00 0.00 0.82 0.00 0.00 66.70 66.88 2jpq h VAL 44 Cb -0.12 0.94 0.00 0.00 -1.52 0.00 0.00 31.29 30.59 2jpq h VAL 44 CO -0.08 0.34 0.00 -0.07 0.02 0.00 0.00 177.57 177.79 2jpq h LEU 45 N 0.69 0.00 0.00 2.57 3.38 0.09 0.58 115.31 122.62 2jpq h LEU 45 Ca 0.14 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.11 2jpq h LEU 45 Cb 0.44 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.19 2jpq h LEU 45 CO 0.01 0.00 -0.18 0.78 0.09 0.00 0.00 178.44 179.15 2jpq h ASN 46 N 0.00 0.00 0.00 -0.43 -0.26 -0.45 -3.45 115.58 110.99 2jpq h ASN 46 Ca 0.00 0.00 -0.21 0.00 -0.56 0.00 0.00 56.30 55.53 2jpq h ASN 46 Cb 0.17 0.00 -0.04 0.00 -1.06 0.00 0.00 38.32 37.39 2jpq h ASN 46 CO 0.00 0.47 -1.78 0.00 -1.06 0.00 0.00 177.43 175.06 2jpq n GLN 47 N -4.09 0.33 -0.06 0.81 10.64 -0.50 -4.66 117.38 119.86 2jpq n GLN 47 Ca -0.03 0.09 0.02 0.00 -1.83 0.00 0.00 57.00 55.25 2jpq n GLN 47 Cb 0.09 -1.23 0.05 0.00 -0.86 0.00 0.00 30.24 28.28 2jpq n GLN 47 CO 0.00 0.00 0.00 0.54 -1.83 0.00 0.00 177.06 175.77 2jpq n ARG 48 N -3.00 1.26 -4.08 2.61 5.12 0.05 -4.76 116.66 113.86 2jpq n ARG 48 Ca -0.25 -0.37 -0.12 0.00 -1.93 0.00 0.00 57.85 55.19 2jpq n ARG 48 Cb 0.75 -1.12 -0.11 0.00 -1.16 0.00 0.00 32.46 30.82 2jpq n ARG 48 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 2jpq s VAL 49 N -1.81 0.51 0.40 1.55 0.11 -0.36 -4.92 120.40 115.87 2jpq s VAL 49 Ca 0.07 -1.31 -0.24 0.00 -2.93 0.00 0.00 61.98 57.56 2jpq s VAL 49 Cb 0.04 -0.89 -0.09 0.00 -1.53 0.00 0.00 36.38 33.91 2jpq s VAL 49 CO 0.04 -0.55 1.05 0.00 -3.33 0.00 0.00 175.10 172.31 2jpq s ALA 50 N -2.09 3.09 0.26 1.54 0.00 -1.26 -4.87 121.76 118.41 2jpq s ALA 50 Ca -0.04 0.71 -0.02 0.00 0.00 0.00 0.00 51.96 52.60 2jpq s ALA 50 Cb -0.05 -3.27 0.47 0.00 0.00 0.00 0.00 23.12 20.27 2jpq s ALA 50 CO -0.02 -0.22 1.79 0.00 0.00 0.00 0.00 175.76 177.32 2jpq h ALA 51 N 2.50 1.26 0.00 0.00 0.00 -1.94 0.11 119.26 121.19 2jpq h ALA 51 Ca -0.48 0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.48 2jpq h ALA 51 Cb 1.22 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.91 2jpq h ALA 51 CO 0.62 0.03 0.00 0.45 0.00 0.00 0.00 179.25 180.35 2jpq n SER 52 N -4.78 0.00 -0.00 0.00 2.88 -1.26 -2.92 113.62 107.53 2jpq n SER 52 Ca 0.16 -0.30 0.04 0.00 -1.33 0.00 0.00 58.87 57.44 2jpq n SER 52 Cb 0.35 -0.20 -0.05 0.00 -0.75 0.00 0.00 64.21 63.56 2jpq n SER 52 CO 0.00 0.00 0.00 1.67 -1.23 0.00 0.00 175.04 175.48 2jpq n GLN 53 N -1.20 3.82 0.04 -1.46 -0.06 0.29 -4.74 117.38 114.06 2jpq n GLN 53 Ca 0.14 -0.00 -0.08 0.00 -2.00 0.00 0.00 57.00 55.06 2jpq n GLN 53 Cb 0.17 -0.94 -0.05 0.00 -4.06 0.00 0.00 30.24 25.36 2jpq n GLN 53 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 2jpq h ARG 54 N 0.00 -0.34 0.00 3.69 3.08 -1.16 0.34 114.38 119.99 2jpq h ARG 54 Ca 0.00 0.02 -0.07 0.00 0.07 0.00 0.00 59.98 60.00 2jpq h ARG 54 Cb 0.22 0.08 -0.01 0.00 0.08 0.00 0.00 29.97 30.34 2jpq h ARG 54 CO 0.00 -0.23 -0.34 -0.22 -1.07 0.00 0.00 179.97 178.11 2jpq h LYS 55 N -0.35 0.00 -0.09 0.04 3.11 -1.87 -1.77 116.57 115.64 2jpq h LYS 55 Ca 0.00 0.00 -0.06 0.00 -2.81 0.00 0.00 60.65 57.78 2jpq h LYS 55 Cb 0.36 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.59 2jpq h LYS 55 CO -0.16 0.34 -0.20 1.25 -2.81 0.00 0.00 179.45 177.88 2jpq h LEU 56 N 0.00 0.33 -0.92 5.20 7.12 -1.72 -1.55 115.31 123.77 2jpq h LEU 56 Ca -0.00 -0.57 -0.09 0.00 0.13 0.00 0.00 57.88 57.35 2jpq h LEU 56 Cb 0.82 -0.09 -0.01 0.00 -0.53 0.00 0.00 40.66 40.85 2jpq h LEU 56 CO 0.04 0.84 -0.41 -0.29 -0.13 0.00 0.00 178.44 178.49 2jpq h ILE 57 N -0.17 0.98 -0.09 4.05 2.10 -0.25 -2.07 117.51 122.05 2jpq h ILE 57 Ca 0.00 -1.60 -0.13 0.00 1.08 0.00 0.00 64.86 64.21 2jpq h ILE 57 Cb 0.79 1.95 -0.01 0.00 -1.09 0.00 0.00 36.82 38.46 2jpq h ILE 57 CO 0.04 0.40 -0.51 0.00 -1.08 0.00 0.00 178.15 177.01 2jpq h ALA 58 N 1.59 0.98 -0.43 0.18 0.00 -1.27 -2.04 119.26 118.26 2jpq h ALA 58 Ca -0.00 -0.48 -0.05 0.00 0.00 0.00 0.00 54.91 54.38 2jpq h ALA 58 Cb 0.92 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.61 2jpq h ALA 58 CO 0.05 0.66 0.08 1.49 0.00 0.00 0.00 179.25 181.53 2jpq h GLU 59 N 0.19 0.71 -0.21 0.00 4.22 -0.62 0.51 114.58 119.38 2jpq h GLU 59 Ca 0.01 -0.19 0.05 0.00 0.08 0.00 0.00 59.36 59.31 2jpq h GLU 59 Cb 0.97 -0.09 -0.05 0.00 0.50 0.00 0.00 28.75 30.08 2jpq h GLU 59 CO 0.08 0.74 -0.10 0.87 -2.18 0.00 0.00 179.01 178.42 2jpq h LYS 60 N 0.58 -0.07 0.28 1.92 1.57 -1.22 0.38 116.57 120.01 2jpq h LYS 60 Ca 0.13 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.92 2jpq h LYS 60 Cb 0.37 0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.68 2jpq h LYS 60 CO 0.01 -0.04 -0.24 0.35 -0.57 0.00 0.00 179.45 178.96 2jpq h PHE 61 N -0.07 -0.63 -0.38 -1.35 3.57 -1.14 -0.61 116.94 116.33 2jpq h PHE 61 Ca 0.11 0.00 -0.02 0.00 3.53 0.00 0.00 57.97 61.59 2jpq h PHE 61 Cb 0.24 0.24 -0.02 0.00 2.79 0.00 0.00 35.95 39.20 2jpq h PHE 61 CO -0.26 -0.35 0.15 0.00 -2.23 0.00 0.00 178.31 175.61 2jpq h ALA 62 N 0.12 0.49 -0.42 2.41 0.00 -0.64 -0.27 119.26 120.96 2jpq h ALA 62 Ca -0.01 -0.14 -0.02 0.00 0.00 0.00 0.00 54.91 54.74 2jpq h ALA 62 Cb 0.48 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 2jpq h ALA 62 CO -0.03 0.09 0.17 0.37 0.00 0.00 0.00 179.25 179.86 2jpq h GLN 63 N 0.46 0.62 -0.56 0.00 5.75 -0.17 0.15 115.11 121.37 2jpq h GLN 63 Ca 0.13 -0.11 -0.04 0.00 -0.15 0.00 0.00 58.65 58.48 2jpq h GLN 63 Cb 0.19 -0.10 -0.03 0.00 1.07 0.00 0.00 27.48 28.61 2jpq h GLN 63 CO -0.01 0.57 0.18 0.00 -2.65 0.00 0.00 178.83 176.92 2jpq h ALA 64 N 1.02 1.27 -0.35 3.38 0.00 -0.96 -0.96 119.26 122.65 2jpq h ALA 64 Ca 0.14 -0.18 -0.14 0.00 0.00 0.00 0.00 54.91 54.73 2jpq h ALA 64 Cb 0.18 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 2jpq h ALA 64 CO -0.01 0.52 -0.35 1.25 0.00 0.00 0.00 179.25 180.66 2jpq h LEU 65 N 0.81 0.85 -0.83 0.00 5.85 -0.43 0.10 115.31 121.67 2jpq h LEU 65 Ca 0.19 -0.37 -0.06 0.00 0.84 0.00 0.00 57.88 58.48 2jpq h LEU 65 Cb 0.23 -0.24 -0.03 0.00 0.37 0.00 0.00 40.66 40.99 2jpq h LEU 65 CO -0.01 1.11 0.19 0.24 -0.34 0.00 0.00 178.44 179.64 2jpq h MET 66 N 0.67 1.07 0.00 1.25 2.86 -0.26 -0.78 114.93 119.74 2jpq h MET 66 Ca 0.06 -0.23 -0.13 0.00 -2.06 0.00 0.00 59.70 57.34 2jpq h MET 66 Cb 0.90 -0.15 -0.02 0.00 0.06 0.00 0.00 31.60 32.39 2jpq h MET 66 CO 0.08 0.92 -0.63 1.03 1.06 0.00 0.00 176.91 179.37 2jpq h SER 67 N 1.02 0.00 -0.08 1.22 0.87 -0.93 -2.77 113.55 112.88 2jpq h SER 67 Ca 0.22 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.78 2jpq h SER 67 Cb 0.32 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.28 2jpq h SER 67 CO -0.00 0.63 0.00 -1.20 -0.53 0.00 0.00 176.83 175.73 2jpq n SER 68 N -3.57 1.30 -4.57 6.23 7.64 0.33 -4.66 113.62 116.33 2jpq n SER 68 Ca -0.00 -1.55 -0.34 0.00 1.01 0.00 0.00 58.87 57.99 2jpq n SER 68 Cb 0.68 -0.05 -0.04 0.00 -1.01 0.00 0.00 64.21 63.79 2jpq n SER 68 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 2jpq s LEU 69 N -1.75 3.36 -1.04 -3.43 1.43 -0.33 -4.90 118.68 112.01 2jpq s LEU 69 Ca 0.35 -1.53 -0.23 0.00 -1.03 0.00 0.00 54.13 51.70 2jpq s LEU 69 Cb 0.19 -2.57 0.05 0.00 0.03 0.00 0.00 46.19 43.88 2jpq s LEU 69 CO 0.29 -2.21 1.46 -1.61 0.23 0.00 0.00 176.35 174.51 2jpq s GLU 70 N 5.78 3.62 -0.12 1.70 2.02 -1.26 -4.94 118.70 125.49 2jpq s GLU 70 Ca 0.61 -1.18 -0.00 0.00 0.02 0.00 0.00 54.97 54.41 2jpq s GLU 70 Cb -0.01 -5.37 0.03 0.00 0.10 0.00 0.00 34.13 28.88 2jpq s GLU 70 CO 0.03 -2.21 -0.07 -0.08 0.02 0.00 0.00 175.26 172.95 2jpq s THR 71 N 4.90 1.04 -0.77 3.63 -1.32 -1.26 -5.08 115.64 116.78 2jpq s THR 71 Ca 0.46 -0.32 -0.25 0.00 -1.21 0.00 0.00 61.69 60.37 2jpq s THR 71 Cb 0.00 -1.07 -0.05 0.00 -1.51 0.00 0.00 72.50 69.88 2jpq s THR 71 CO -0.09 0.35 1.98 -2.84 -2.21 0.00 0.00 174.62 171.81 2jpq s PRO 72 N 1.70 2.48 0.00 7.08 0.02 -1.26 -4.39 135.00 140.64 2jpq s PRO 72 Ca 0.05 0.18 0.00 0.00 0.02 0.00 0.00 61.00 61.25 2jpq s PRO 72 Cb -0.13 -4.77 0.00 0.00 0.02 0.00 0.00 34.50 29.62 2jpq s PRO 72 CO -0.08 -3.22 0.00 1.63 -0.33 0.00 0.00 177.00 175.00 2jpq n LYS 73 N 8.98 0.00 -3.96 5.54 5.02 -1.26 -5.12 118.16 127.36 2jpq n LYS 73 Ca 0.33 0.00 -0.09 0.00 -2.02 0.00 0.00 58.31 56.53 2jpq n LYS 73 Cb 0.49 -0.32 -0.08 0.00 -0.02 0.00 0.00 35.03 35.10 2jpq n LYS 73 CO 0.00 0.00 0.00 -0.08 -0.52 0.00 0.00 177.40 176.80 2jpq s THR 74 N -1.55 0.12 0.00 -0.18 -1.32 -1.26 -5.05 115.64 106.40 2jpq s THR 74 Ca 0.00 -1.42 0.00 0.00 -1.21 0.00 0.00 61.69 59.06 2jpq s THR 74 Cb 0.00 -1.61 0.00 0.00 -1.51 0.00 0.00 72.50 69.38 2jpq s THR 74 CO 0.00 -0.57 0.59 1.41 -2.21 0.00 0.00 174.62 173.84 2jpq n HIS 75 N -0.09 0.00 -3.43 9.09 8.25 -1.26 -5.03 115.22 122.75 2jpq n HIS 75 Ca -0.11 -0.16 -0.38 0.00 -0.26 0.00 0.00 57.72 56.81 2jpq n HIS 75 Cb 0.63 -0.02 -0.08 0.00 1.12 0.00 0.00 29.99 31.64 2jpq n HIS 75 CO 0.00 0.00 0.00 -1.17 0.64 0.00 0.00 176.34 175.81 2jpq s LEU 76 N -0.32 4.15 -0.41 2.41 0.20 -1.26 -5.00 118.68 118.45 2jpq s LEU 76 Ca 0.00 0.45 -0.27 0.00 0.69 0.00 0.00 54.13 55.00 2jpq s LEU 76 Cb 0.00 -2.45 -0.04 0.00 -0.43 0.00 0.00 46.19 43.27 2jpq s LEU 76 CO 0.00 -0.06 2.08 -1.61 -0.29 0.00 0.00 176.35 176.47 2jpq s GLU 77 N 1.29 2.78 -1.16 1.98 0.41 -1.26 -3.66 118.70 119.07 2jpq s GLU 77 Ca 0.17 1.39 -0.10 0.00 -0.41 0.00 0.00 54.97 56.02 2jpq s GLU 77 Cb -0.15 -4.39 -0.02 0.00 -1.78 0.00 0.00 34.13 27.79 2jpq s GLU 77 CO 0.07 -2.51 0.81 1.58 -0.49 0.00 0.00 175.26 174.72 2jpq n HIS 78 N 12.74 -2.07 -1.43 1.61 -0.00 -1.26 -4.82 115.22 119.99 2jpq n HIS 78 Ca 0.28 0.69 -0.39 0.00 -0.00 0.00 0.00 57.72 58.29 2jpq n HIS 78 Cb 0.50 -3.94 -0.02 0.00 -0.00 0.00 0.00 29.99 26.52 2jpq n HIS 78 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2jpq n HIS 79 N -3.93 2.54 0.00 1.57 -0.00 -1.24 -4.51 115.22 109.65 2jpq n HIS 79 Ca -0.15 -3.06 0.00 0.00 0.46 0.00 0.00 57.72 54.97 2jpq n HIS 79 Cb 0.63 -2.43 0.00 0.00 -0.12 0.00 0.00 29.99 28.07 2jpq n HIS 79 CO 0.00 0.00 0.00 -2.39 0.46 0.00 0.00 176.34 174.41 2jpq n HIS 80 N 3.60 0.00 -2.68 1.57 1.44 -1.26 -5.16 115.22 112.74 2jpq n HIS 80 Ca 0.74 0.00 -0.38 0.00 -2.01 0.00 0.00 57.72 56.08 2jpq n HIS 80 Cb 0.25 0.00 -0.06 0.00 0.12 0.00 0.00 29.99 30.30 2jpq n HIS 80 CO 0.00 0.00 0.00 -3.38 -2.81 0.00 0.00 176.34 170.15 2jpq s HIS 81 N 0.00 3.62 0.32 -1.40 -3.43 -1.26 -5.02 115.29 108.13 2jpq s HIS 81 Ca 0.00 1.76 -0.28 0.00 -0.80 0.00 0.00 55.06 55.74 2jpq s HIS 81 Cb 0.00 -3.03 -0.10 0.00 -1.43 0.00 0.00 32.58 28.03 2jpq s HIS 81 CO 0.00 -0.05 1.18 -1.01 -2.00 0.00 0.00 174.74 172.87 2jpq s HIS 82 N -1.50 3.30 0.00 0.38 3.76 -1.26 -5.28 115.29 114.69 2jpq s HIS 82 Ca 0.50 1.57 0.00 0.00 -0.15 0.00 0.00 55.06 56.98 2jpq s HIS 82 Cb -0.22 -3.44 0.00 0.00 1.11 0.00 0.00 32.58 30.02 2jpq s HIS 82 CO 0.28 -1.15 0.00 -2.39 -0.85 0.00 0.00 174.74 170.64