#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jpq s PRO 2 N 0.00 4.34 0.17 0.03 0.04 -1.26 -4.92 135.00 133.39 2jpq s PRO 2 Ca 0.00 1.64 -0.01 0.00 0.04 0.00 0.00 61.00 62.67 2jpq s PRO 2 Cb 0.00 -3.59 0.02 0.00 0.04 0.00 0.00 34.50 30.97 2jpq s PRO 2 CO 0.00 -0.48 1.40 -0.84 0.04 0.00 0.00 177.00 177.12 2jpq h ILE 3 N 5.10 1.41 -1.04 0.56 3.07 -2.05 -3.38 117.51 121.17 2jpq h ILE 3 Ca -0.32 -2.29 -0.38 0.00 1.55 0.00 0.00 64.86 63.41 2jpq h ILE 3 Cb 1.15 2.24 -0.26 0.00 -0.27 0.00 0.00 36.82 39.68 2jpq h ILE 3 CO 0.89 0.68 -0.78 0.41 -1.05 0.00 0.00 178.15 178.30 2jpq n THR 4 N -3.78 -0.37 0.00 0.16 -1.04 -1.26 -5.09 114.28 102.90 2jpq n THR 4 Ca -0.05 -2.66 0.00 0.00 -2.04 0.00 0.00 64.05 59.31 2jpq n THR 4 Cb 0.75 -0.18 0.00 0.00 -1.82 0.00 0.00 70.33 69.08 2jpq n THR 4 CO 0.00 0.00 0.00 -1.54 -0.64 0.00 0.00 175.07 172.89 2jpq n SER 5 N 1.68 0.00 0.00 8.00 3.41 -1.26 -4.59 113.62 120.86 2jpq n SER 5 Ca 0.16 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.77 2jpq n SER 5 Cb 0.58 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.53 2jpq n SER 5 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 175.04 176.05 2jpq n LYS 6 N 0.00 0.00 -1.13 4.33 4.81 -1.26 -4.84 118.16 120.07 2jpq n LYS 6 Ca 0.00 0.00 0.15 0.00 -0.87 0.00 0.00 58.31 57.59 2jpq n LYS 6 Cb 0.00 0.00 -0.04 0.00 0.02 0.00 0.00 35.03 35.01 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 -3.28 -3.47 5.64 4.01 -1.26 -4.78 117.16 114.02 2jpq n TYR 7 Ca 0.00 1.41 -0.37 0.00 -0.16 0.00 0.00 57.90 58.78 2jpq n TYR 7 Cb 0.00 -2.58 -0.06 0.00 -0.31 0.00 0.00 39.34 36.39 2jpq n TYR 7 CO 0.00 0.00 0.00 -0.08 -0.46 0.00 0.00 176.86 176.32 2jpq s THR 8 N -1.83 4.99 0.48 -0.72 -1.32 -1.26 -4.97 115.64 111.01 2jpq s THR 8 Ca 0.00 0.81 0.22 0.00 -1.21 0.00 0.00 61.69 61.51 2jpq s THR 8 Cb 0.00 -3.72 0.27 0.00 -1.51 0.00 0.00 72.50 67.53 2jpq s THR 8 CO 0.00 0.48 2.10 0.44 -2.21 0.00 0.00 174.62 175.43 2jpq h ASP 9 N 4.37 0.00 0.35 8.08 5.19 -2.00 -2.33 116.42 130.08 2jpq h ASP 9 Ca -0.51 0.00 -0.02 0.00 -0.62 0.00 0.00 57.03 55.89 2jpq h ASP 9 Cb 1.21 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.72 2jpq h ASP 9 CO 0.63 0.10 -0.17 -0.33 -3.12 0.00 0.00 179.24 176.35 2jpq h GLU 10 N 0.00 -0.46 -0.14 3.56 5.08 -1.99 -0.69 114.58 119.95 2jpq h GLU 10 Ca -0.00 0.03 0.02 0.00 -1.00 0.00 0.00 59.36 58.41 2jpq h GLU 10 Cb 0.21 0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.55 2jpq h GLU 10 CO 0.01 -0.27 0.01 0.37 -1.00 0.00 0.00 179.01 178.13 2jpq h GLN 11 N -0.53 0.06 0.10 2.33 4.15 -1.84 -0.39 115.11 119.00 2jpq h GLN 11 Ca -0.05 -0.00 -0.01 0.00 0.77 0.00 0.00 58.65 59.36 2jpq h GLN 11 Cb 0.40 -0.01 0.00 0.00 0.21 0.00 0.00 27.48 28.07 2jpq h GLN 11 CO 0.08 0.04 -0.05 0.28 -1.93 0.00 0.00 178.83 177.25 2jpq h VAL 12 N 0.07 0.92 -0.58 2.39 2.07 -1.45 -1.88 116.25 117.78 2jpq h VAL 12 Ca 0.06 -0.07 -0.01 0.00 0.82 0.00 0.00 66.70 67.50 2jpq h VAL 12 Cb 0.07 0.97 -0.03 0.00 -1.52 0.00 0.00 31.29 30.78 2jpq h VAL 12 CO -0.10 0.02 0.34 -0.08 0.02 0.00 0.00 177.57 177.77 2jpq h GLU 13 N -0.17 0.79 -0.56 1.57 4.81 -0.92 0.13 114.58 120.23 2jpq h GLU 13 Ca -0.01 -0.08 -0.10 0.00 -0.13 0.00 0.00 59.36 59.04 2jpq h GLU 13 Cb 0.14 -0.16 -0.02 0.00 0.63 0.00 0.00 28.75 29.33 2jpq h GLU 13 CO 0.02 0.58 -0.04 0.87 -0.73 0.00 0.00 179.01 179.71 2jpq h LYS 14 N 0.78 1.00 -0.25 1.92 6.56 -0.96 0.28 116.57 125.90 2jpq h LYS 14 Ca 0.21 -0.33 -0.19 0.00 -1.06 0.00 0.00 60.65 59.28 2jpq h LYS 14 Cb -0.00 -0.09 0.00 0.00 -0.57 0.00 0.00 32.23 31.57 2jpq h LYS 14 CO -0.04 1.01 -0.60 0.82 -2.06 0.00 0.00 179.45 178.58 2jpq h ILE 15 N 0.91 1.28 -0.66 1.86 2.04 -1.09 -2.16 117.51 119.69 2jpq h ILE 15 Ca 0.16 -1.79 0.03 0.00 1.00 0.00 0.00 64.86 64.25 2jpq h ILE 15 Cb 0.58 1.72 -0.04 0.00 -0.74 0.00 0.00 36.82 38.34 2jpq h ILE 15 CO 0.04 0.58 0.41 -0.07 0.00 0.00 0.00 178.15 179.10 2jpq h LEU 16 N 0.62 0.68 -0.78 1.44 3.38 -0.74 -1.60 115.31 118.31 2jpq h LEU 16 Ca -0.00 -0.00 0.04 0.00 0.09 0.00 0.00 57.88 58.00 2jpq h LEU 16 Cb 1.21 -0.15 -0.05 0.00 0.09 0.00 0.00 40.66 41.76 2jpq h LEU 16 CO 0.13 0.47 0.50 0.00 0.09 0.00 0.00 178.44 179.63 2jpq h ALA 17 N 1.28 1.03 0.18 1.53 0.00 -0.82 0.19 119.26 122.66 2jpq h ALA 17 Ca 0.26 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.15 2jpq h ALA 17 Cb 0.01 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.53 2jpq h ALA 17 CO -0.10 0.29 -0.18 0.93 0.00 0.00 0.00 179.25 180.20 2jpq h GLU 18 N 0.96 -0.38 -0.49 0.00 4.39 -0.73 0.10 114.58 118.44 2jpq h GLU 18 Ca 0.32 0.03 0.00 0.00 0.34 0.00 0.00 59.36 60.05 2jpq h GLU 18 Cb 0.03 0.09 -0.02 0.00 -0.10 0.00 0.00 28.75 28.75 2jpq h GLU 18 CO -0.12 -0.25 0.31 0.28 -1.16 0.00 0.00 179.01 178.07 2jpq h VAL 19 N -0.39 1.13 -0.88 3.13 2.07 -0.93 -1.67 116.25 118.71 2jpq h VAL 19 Ca 0.00 -0.26 0.00 0.00 0.82 0.00 0.00 66.70 67.26 2jpq h VAL 19 Cb 0.37 0.44 -0.04 0.00 -1.52 0.00 0.00 31.29 30.53 2jpq h VAL 19 CO -0.04 0.13 0.57 0.00 0.02 0.00 0.00 177.57 178.25 2jpq h ALA 20 N 1.17 1.34 -0.27 1.67 0.00 -0.37 -1.06 119.26 121.73 2jpq h ALA 20 Ca 0.18 -0.07 -0.12 0.00 0.00 0.00 0.00 54.91 54.90 2jpq h ALA 20 Cb -0.05 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 17.37 2jpq h ALA 20 CO -0.04 0.60 -0.32 -0.07 0.00 0.00 0.00 179.25 179.42 2jpq h LEU 21 N 1.20 0.60 -0.60 0.00 3.38 -0.34 0.16 115.31 119.71 2jpq h LEU 21 Ca 0.32 -0.23 -0.03 0.00 0.09 0.00 0.00 57.88 58.02 2jpq h LEU 21 Cb -0.11 -0.16 -0.03 0.00 0.09 0.00 0.00 40.66 40.45 2jpq h LEU 21 CO -0.07 0.88 0.24 0.58 0.09 0.00 0.00 178.44 180.17 2jpq h VAL 22 N 0.49 1.23 -0.46 1.22 2.07 -0.50 0.28 116.25 120.58 2jpq h VAL 22 Ca 0.06 -0.70 -0.06 0.00 0.82 0.00 0.00 66.70 66.81 2jpq h VAL 22 Cb 0.80 0.57 -0.02 0.00 -1.52 0.00 0.00 31.29 31.12 2jpq h VAL 22 CO 0.07 0.27 0.05 -0.07 0.02 0.00 0.00 177.57 177.91 2jpq h LEU 23 N 0.83 0.76 -0.12 2.57 3.38 -0.91 -2.22 115.31 119.59 2jpq h LEU 23 Ca 0.20 -0.28 -0.01 0.00 0.09 0.00 0.00 57.88 57.88 2jpq h LEU 23 Cb 0.19 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 40.74 2jpq h LEU 23 CO -0.02 0.84 0.02 -0.08 0.09 0.00 0.00 178.44 179.30 2jpq h GLU 24 N 0.64 0.19 0.00 1.13 4.22 -0.38 0.20 114.58 120.58 2jpq h GLU 24 Ca 0.14 -0.05 -0.02 0.00 0.08 0.00 0.00 59.36 59.51 2jpq h GLU 24 Cb 0.43 -0.02 -0.00 0.00 0.50 0.00 0.00 28.75 29.65 2jpq h GLU 24 CO 0.01 0.37 -0.08 0.87 -2.18 0.00 0.00 179.01 178.01 2jpq h LYS 25 N -0.02 0.00 -0.35 1.92 1.57 -0.42 -0.91 116.57 118.36 2jpq h LYS 25 Ca 0.04 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.82 2jpq h LYS 25 Cb 0.27 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.58 2jpq h LYS 25 CO 0.00 0.08 0.00 0.72 -0.57 0.00 0.00 179.45 179.68 2jpq n HIS 26 N -3.45 0.45 -3.75 -1.35 8.25 -0.84 -4.97 115.22 109.55 2jpq n HIS 26 Ca -0.02 -0.26 -0.25 0.00 -0.26 0.00 0.00 57.72 56.93 2jpq n HIS 26 Cb 0.23 -0.00 0.04 0.00 1.12 0.00 0.00 29.99 31.38 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 1.30 -1.57 -2.26 -1.41 0.00 -0.23 -4.90 120.51 111.44 2jpq n ALA 27 Ca 0.17 0.11 -0.42 0.00 0.00 0.00 0.00 53.44 53.30 2jpq n ALA 27 Cb 0.55 -3.76 -0.03 0.00 0.00 0.00 0.00 19.45 16.22 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 -3.42 3.58 0.78 0.00 0.00 0.54 -5.02 121.76 118.22 2jpq s ALA 28 Ca 0.40 0.82 -0.11 0.00 0.00 0.00 0.00 51.96 53.06 2jpq s ALA 28 Cb -0.19 -3.60 0.06 0.00 0.00 0.00 0.00 23.12 19.39 2jpq s ALA 28 CO 0.80 -0.94 1.09 -1.12 0.00 0.00 0.00 175.76 175.59 2jpq s SER 29 N 1.92 4.68 0.17 0.00 0.01 -1.26 -4.75 113.70 114.47 2jpq s SER 29 Ca 0.63 1.31 -0.17 0.00 1.31 0.00 0.00 55.95 59.02 2jpq s SER 29 Cb -0.30 -2.06 0.12 0.00 0.21 0.00 0.00 66.02 63.99 2jpq s SER 29 CO 0.25 -1.85 1.65 -0.65 0.41 0.00 0.00 173.24 173.05 2jpq h PRO 30 N -1.01 -0.04 -0.38 12.44 0.11 -1.98 0.17 132.00 141.30 2jpq h PRO 30 Ca -0.46 0.00 0.03 0.00 0.11 0.00 0.00 66.00 65.67 2jpq h PRO 30 Cb 1.26 0.01 -0.03 0.00 0.11 0.00 0.00 31.00 32.35 2jpq h PRO 30 CO 0.60 -0.03 0.20 0.93 -0.21 0.00 0.00 178.00 179.49 2jpq h GLU 31 N -0.04 0.39 -0.21 1.05 3.07 -1.98 0.14 114.58 116.99 2jpq h GLU 31 Ca 0.21 -0.02 -0.00 0.00 -0.50 0.00 0.00 59.36 59.04 2jpq h GLU 31 Cb 0.36 -0.09 -0.01 0.00 -0.84 0.00 0.00 28.75 28.18 2jpq h GLU 31 CO -0.47 0.26 0.12 1.25 -1.40 0.00 0.00 179.01 178.77 2jpq h LEU 32 N 0.40 0.26 -0.26 1.33 5.85 -1.77 0.12 115.31 121.24 2jpq h LEU 32 Ca 0.16 -0.06 0.05 0.00 0.84 0.00 0.00 57.88 58.87 2jpq h LEU 32 Cb 0.06 -0.07 -0.05 0.00 0.37 0.00 0.00 40.66 40.97 2jpq h LEU 32 CO -0.11 0.25 -0.06 0.74 -0.34 0.00 0.00 178.44 178.92 2jpq h THR 33 N 0.25 0.74 -0.10 1.05 2.02 -0.21 0.10 112.91 116.76 2jpq h THR 33 Ca 0.08 -0.00 -0.13 0.00 0.77 0.00 0.00 66.41 67.12 2jpq h THR 33 Cb 0.04 0.74 -0.01 0.00 -1.74 0.00 0.00 68.15 67.18 2jpq h THR 33 CO -0.01 0.00 -0.51 0.25 0.37 0.00 0.00 175.52 175.62 2jpq h LEU 34 N 0.00 0.31 -0.97 2.58 6.46 -0.56 -2.17 115.31 120.96 2jpq h LEU 34 Ca 0.12 -0.15 -0.10 0.00 -0.12 0.00 0.00 57.88 57.63 2jpq h LEU 34 Cb 0.19 -0.09 -0.01 0.00 -0.73 0.00 0.00 40.66 40.02 2jpq h LEU 34 CO -0.27 0.77 -0.35 -0.03 -0.62 0.00 0.00 178.44 177.94 2jpq h MET 35 N 0.22 0.31 -0.74 1.25 4.05 -0.29 -2.34 114.93 117.39 2jpq h MET 35 Ca 0.01 -0.13 -0.02 0.00 -0.28 0.00 0.00 59.70 59.28 2jpq h MET 35 Cb 0.98 -0.01 -0.03 0.00 -0.80 0.00 0.00 31.60 31.73 2jpq h MET 35 CO 0.08 0.62 0.39 0.82 0.23 0.00 0.00 176.91 179.05 2jpq h ILE 36 N 0.26 1.23 -0.99 1.77 2.04 -0.21 -0.73 117.51 120.88 2jpq h ILE 36 Ca 0.03 -0.59 0.04 0.00 1.00 0.00 0.00 64.86 65.34 2jpq h ILE 36 Cb 0.74 0.27 -0.06 0.00 -0.74 0.00 0.00 36.82 37.04 2jpq h ILE 36 CO 0.06 0.26 0.65 0.00 0.00 0.00 0.00 178.15 179.11 2jpq h ALA 37 N 1.20 1.33 -0.64 1.87 0.00 -0.97 0.23 119.26 122.28 2jpq h ALA 37 Ca 0.26 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 55.09 2jpq h ALA 37 Cb 0.06 -0.34 -0.03 0.00 0.00 0.00 0.00 17.79 17.48 2jpq h ALA 37 CO -0.04 0.51 0.25 0.78 0.00 0.00 0.00 179.25 180.75 2jpq h GLY 38 N 1.23 1.03 1.01 0.00 0.00 -0.88 -1.51 103.07 103.95 2jpq h GLY 38 Ca 0.40 -0.57 -0.01 0.00 0.00 0.00 0.00 47.33 47.16 2jpq h GLY 38 CO -0.14 0.54 0.48 3.43 0.00 0.00 0.00 176.54 180.84 2jpq h ASN 39 N 0.90 0.97 0.70 0.19 2.35 -0.31 -0.87 115.58 119.51 2jpq h ASN 39 Ca 0.21 -0.07 -0.03 0.00 -0.55 0.00 0.00 56.30 55.86 2jpq h ASN 39 Cb 0.22 -0.25 -0.01 0.00 0.05 0.00 0.00 38.32 38.34 2jpq h ASN 39 CO -0.02 0.76 -0.45 0.40 -1.65 0.00 0.00 177.43 176.47 2jpq h ILE 40 N 1.10 0.09 -0.52 2.81 2.04 -0.60 -1.54 117.51 120.89 2jpq h ILE 40 Ca 0.29 0.00 0.07 0.00 1.00 0.00 0.00 64.86 66.21 2jpq h ILE 40 Cb -0.03 0.09 -0.06 0.00 -0.74 0.00 0.00 36.82 36.09 2jpq h ILE 40 CO -0.05 0.00 0.21 0.00 0.00 0.00 0.00 178.15 178.31 2jpq h ALA 41 N -0.92 0.65 0.06 1.87 0.00 -1.17 -1.77 119.26 117.98 2jpq h ALA 41 Ca -0.09 0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.88 2jpq h ALA 41 Cb 0.89 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.68 2jpq h ALA 41 CO 0.07 -0.18 -0.07 1.15 0.00 0.00 0.00 179.25 180.23 2jpq h THR 42 N 0.41 0.84 -0.16 0.00 2.02 -1.07 0.10 112.91 115.04 2jpq h THR 42 Ca 0.25 0.00 -0.04 0.00 0.77 0.00 0.00 66.41 67.39 2jpq h THR 42 Cb 0.24 0.84 -0.01 0.00 -1.74 0.00 0.00 68.15 67.48 2jpq h THR 42 CO -0.23 0.00 -0.07 0.78 0.37 0.00 0.00 175.52 176.37 2jpq h ASN 43 N -0.15 0.23 -0.15 4.18 2.35 -1.00 0.10 115.58 121.14 2jpq h ASN 43 Ca 0.01 -0.04 -0.05 0.00 -0.55 0.00 0.00 56.30 55.67 2jpq h ASN 43 Cb 0.15 -0.06 -0.00 0.00 0.05 0.00 0.00 38.32 38.46 2jpq h ASN 43 CO -0.03 0.34 -0.11 0.58 -1.65 0.00 0.00 177.43 176.55 2jpq h VAL 44 N 0.24 1.33 -0.27 2.81 2.07 -0.90 -1.80 116.25 119.73 2jpq h VAL 44 Ca 0.05 -1.23 0.03 0.00 0.82 0.00 0.00 66.70 66.37 2jpq h VAL 44 Cb 0.28 1.82 -0.01 0.00 -1.52 0.00 0.00 31.29 31.86 2jpq h VAL 44 CO 0.01 0.36 0.18 -0.07 0.02 0.00 0.00 177.57 178.08 2jpq h LEU 45 N -0.02 0.23 0.13 2.57 3.38 0.06 0.14 115.31 121.80 2jpq h LEU 45 Ca 0.03 -0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.99 2jpq h LEU 45 Cb 0.62 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 41.32 2jpq h LEU 45 CO 0.03 0.16 -0.06 0.78 0.09 0.00 0.00 178.44 179.44 2jpq h ASN 46 N 0.27 -0.15 0.00 -0.43 -0.26 -0.67 -3.43 115.58 110.91 2jpq h ASN 46 Ca 0.11 0.01 -0.05 0.00 -0.56 0.00 0.00 56.30 55.81 2jpq h ASN 46 Cb 0.12 0.04 -0.10 0.00 -1.06 0.00 0.00 38.32 37.31 2jpq h ASN 46 CO -0.02 -0.06 -0.55 0.00 -1.06 0.00 0.00 177.43 175.74 2jpq n GLN 47 N -2.69 0.41 -1.36 0.81 6.02 -0.69 -4.73 117.38 115.15 2jpq n GLN 47 Ca -0.02 -1.81 0.02 0.00 -0.01 0.00 0.00 57.00 55.18 2jpq n GLN 47 Cb 0.07 -0.68 0.01 0.00 1.02 0.00 0.00 30.24 30.65 2jpq n GLN 47 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 2jpq n ARG 48 N -0.26 0.00 -3.72 -1.09 1.74 0.40 -4.99 116.66 108.74 2jpq n ARG 48 Ca 0.07 -1.79 -0.10 0.00 -0.77 0.00 0.00 57.85 55.25 2jpq n ARG 48 Cb 0.80 0.03 -0.06 0.00 -1.02 0.00 0.00 32.46 32.21 2jpq n ARG 48 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 2jpq s VAL 49 N 0.00 0.09 0.29 1.55 0.11 -0.60 -4.82 120.40 117.02 2jpq s VAL 49 Ca 0.27 -0.74 -0.29 0.00 -2.93 0.00 0.00 61.98 58.29 2jpq s VAL 49 Cb 0.31 -1.14 -0.09 0.00 -1.53 0.00 0.00 36.38 33.93 2jpq s VAL 49 CO -0.14 -0.41 1.07 0.00 -3.33 0.00 0.00 175.10 172.30 2jpq s ALA 50 N -3.41 3.37 0.26 1.54 0.00 -1.26 -4.92 121.76 117.34 2jpq s ALA 50 Ca 0.01 0.84 -0.01 0.00 0.00 0.00 0.00 51.96 52.80 2jpq s ALA 50 Cb 0.02 -3.31 0.52 0.00 0.00 0.00 0.00 23.12 20.36 2jpq s ALA 50 CO -0.09 -0.12 1.76 0.00 0.00 0.00 0.00 175.76 177.31 2jpq h ALA 51 N 3.73 1.25 0.00 0.00 0.00 -1.97 0.12 119.26 122.39 2jpq h ALA 51 Ca -0.47 0.09 -0.04 0.00 0.00 0.00 0.00 54.91 54.50 2jpq h ALA 51 Cb 1.21 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 19.00 2jpq h ALA 51 CO 0.67 -0.11 -0.19 0.77 0.00 0.00 0.00 179.25 180.39 2jpq h SER 52 N 0.59 0.00 0.98 0.00 0.02 -2.02 -2.92 113.55 110.20 2jpq h SER 52 Ca 0.46 0.00 -0.11 0.00 -0.84 0.00 0.00 61.79 61.29 2jpq h SER 52 Cb 0.66 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.18 2jpq h SER 52 CO -0.37 0.19 -1.08 -0.61 -1.14 0.00 0.00 176.83 173.82 2jpq h GLN 53 N 0.00 0.00 -0.59 3.45 5.75 -1.25 -3.40 115.11 119.07 2jpq h GLN 53 Ca -0.00 0.00 0.11 0.00 -0.15 0.00 0.00 58.65 58.61 2jpq h GLN 53 Cb 0.67 0.00 -0.11 0.00 1.07 0.00 0.00 27.48 29.11 2jpq h GLN 53 CO 0.02 0.27 -0.30 0.00 -2.65 0.00 0.00 178.83 176.17 2jpq h ARG 54 N 0.00 -0.14 -0.19 1.69 3.08 -0.70 0.42 114.38 118.55 2jpq h ARG 54 Ca -0.09 0.01 -0.20 0.00 0.07 0.00 0.00 59.98 59.77 2jpq h ARG 54 Cb 1.40 0.03 0.01 0.00 0.08 0.00 0.00 29.97 31.49 2jpq h ARG 54 CO 0.04 -0.09 -0.66 -0.22 -1.07 0.00 0.00 179.97 177.97 2jpq h LYS 55 N -0.14 0.78 -0.22 0.04 3.64 -1.77 -2.35 116.57 116.54 2jpq h LYS 55 Ca 0.24 -0.59 -0.01 0.00 -1.27 0.00 0.00 60.65 59.02 2jpq h LYS 55 Cb 0.54 0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 32.46 2jpq h LYS 55 CO -0.67 1.21 0.09 -0.07 -2.27 0.00 0.00 179.45 177.73 2jpq h LEU 56 N 0.52 0.31 -1.06 5.20 3.38 -1.50 -0.62 115.31 121.53 2jpq h LEU 56 Ca -0.03 -0.17 -0.09 0.00 0.09 0.00 0.00 57.88 57.68 2jpq h LEU 56 Cb 1.29 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 41.94 2jpq h LEU 56 CO 0.14 0.40 -0.42 -0.29 0.09 0.00 0.00 178.44 178.36 2jpq h ILE 57 N 0.21 1.13 -0.09 1.22 2.10 -0.26 0.25 117.51 122.06 2jpq h ILE 57 Ca 0.07 -1.54 -0.07 0.00 1.08 0.00 0.00 64.86 64.40 2jpq h ILE 57 Cb 0.19 1.87 0.00 0.00 -1.09 0.00 0.00 36.82 37.79 2jpq h ILE 57 CO -0.01 0.41 -0.23 0.00 -1.08 0.00 0.00 178.15 177.25 2jpq h ALA 58 N 1.58 0.15 -0.42 0.18 0.00 -1.23 -0.57 119.26 118.95 2jpq h ALA 58 Ca -0.00 -0.39 -0.03 0.00 0.00 0.00 0.00 54.91 54.49 2jpq h ALA 58 Cb 0.84 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.59 2jpq h ALA 58 CO 0.06 0.13 0.15 1.49 0.00 0.00 0.00 179.25 181.07 2jpq h GLU 59 N -0.14 0.64 -0.52 0.00 4.22 -0.84 -0.45 114.58 117.48 2jpq h GLU 59 Ca -0.00 -0.13 0.07 0.00 0.08 0.00 0.00 59.36 59.38 2jpq h GLU 59 Cb 0.83 -0.10 -0.06 0.00 0.50 0.00 0.00 28.75 29.93 2jpq h GLU 59 CO 0.05 0.61 0.20 -0.22 -2.18 0.00 0.00 179.01 177.48 2jpq h LYS 60 N 0.53 0.38 0.29 1.92 3.64 -0.53 0.18 116.57 122.98 2jpq h LYS 60 Ca 0.14 -0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 59.48 2jpq h LYS 60 Cb 0.23 -0.09 -0.00 0.00 -0.41 0.00 0.00 32.23 31.96 2jpq h LYS 60 CO -0.01 0.25 -0.17 0.35 -2.27 0.00 0.00 179.45 177.61 2jpq h PHE 61 N 0.39 -0.44 -0.60 1.91 3.57 -0.73 -0.72 116.94 120.32 2jpq h PHE 61 Ca 0.25 -0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.74 2jpq h PHE 61 Cb 0.26 0.15 -0.03 0.00 2.79 0.00 0.00 35.95 39.12 2jpq h PHE 61 CO -0.15 -0.27 0.35 0.00 -2.23 0.00 0.00 178.31 176.02 2jpq h ALA 62 N 0.26 0.76 -0.19 2.41 0.00 -0.71 0.79 119.26 122.58 2jpq h ALA 62 Ca -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.80 2jpq h ALA 62 Cb 0.36 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 2jpq h ALA 62 CO 0.04 0.25 0.13 0.37 0.00 0.00 0.00 179.25 180.03 2jpq h GLN 63 N 0.81 0.25 -0.58 0.00 -0.00 -0.53 0.30 115.11 115.37 2jpq h GLN 63 Ca 0.21 -0.02 -0.04 0.00 -0.00 0.00 0.00 58.65 58.81 2jpq h GLN 63 Cb -0.01 -0.06 -0.03 0.00 0.00 0.00 0.00 27.48 27.39 2jpq h GLN 63 CO -0.04 0.18 0.20 0.00 0.00 0.00 0.00 178.83 179.17 2jpq h ALA 64 N 1.06 1.27 -0.48 3.38 0.00 -0.79 0.21 119.26 123.91 2jpq h ALA 64 Ca 0.07 -0.17 -0.12 0.00 0.00 0.00 0.00 54.91 54.69 2jpq h ALA 64 Cb -0.02 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 2jpq h ALA 64 CO -0.01 0.53 -0.16 1.25 0.00 0.00 0.00 179.25 180.85 2jpq h LEU 65 N 0.83 0.94 -0.40 0.00 5.85 -0.33 -0.97 115.31 121.23 2jpq h LEU 65 Ca 0.19 -0.32 -0.18 0.00 0.84 0.00 0.00 57.88 58.41 2jpq h LEU 65 Cb 0.21 -0.26 -0.01 0.00 0.37 0.00 0.00 40.66 40.97 2jpq h LEU 65 CO -0.01 1.08 -0.80 0.24 -0.34 0.00 0.00 178.44 178.61 2jpq h MET 66 N 0.82 0.15 0.00 1.25 2.86 -0.39 -0.39 114.93 119.23 2jpq h MET 66 Ca 0.12 -0.15 0.00 0.00 -2.06 0.00 0.00 59.70 57.61 2jpq h MET 66 Cb 0.71 0.04 0.00 0.00 0.06 0.00 0.00 31.60 32.41 2jpq h MET 66 CO 0.05 0.87 0.00 -1.13 1.06 0.00 0.00 176.91 177.76 2jpq n SER 67 N -3.69 0.00 -0.58 1.22 3.41 0.69 -1.91 113.62 112.76 2jpq n SER 67 Ca -0.03 0.50 0.05 0.00 -0.26 0.00 0.00 58.87 59.13 2jpq n SER 67 Cb 0.76 -0.50 0.13 0.00 -0.26 0.00 0.00 64.21 64.33 2jpq n SER 67 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 2jpq n SER 68 N -1.50 2.69 -4.53 4.04 7.64 -0.39 -4.93 113.62 116.65 2jpq n SER 68 Ca 0.07 -1.89 -0.41 0.00 1.01 0.00 0.00 58.87 57.65 2jpq n SER 68 Cb 0.33 -0.18 -0.03 0.00 -1.01 0.00 0.00 64.21 63.32 2jpq n SER 68 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 2jpq s LEU 69 N -0.98 3.49 -0.57 -3.43 2.96 -0.18 -4.95 118.68 115.03 2jpq s LEU 69 Ca 0.20 -0.69 -0.26 0.00 -0.22 0.00 0.00 54.13 53.16 2jpq s LEU 69 Cb 0.11 -2.53 -0.06 0.00 0.50 0.00 0.00 46.19 44.21 2jpq s LEU 69 CO 0.15 -1.71 2.26 -1.61 -1.32 0.00 0.00 176.35 174.12 2jpq s GLU 70 N 5.25 2.19 -0.13 1.98 0.41 -1.26 -4.94 118.70 122.20 2jpq s GLU 70 Ca 0.33 1.04 -0.19 0.00 -0.41 0.00 0.00 54.97 55.74 2jpq s GLU 70 Cb -0.09 -4.58 -0.04 0.00 -1.78 0.00 0.00 34.13 27.64 2jpq s GLU 70 CO 0.11 -3.29 0.52 0.99 -0.49 0.00 0.00 175.26 173.10 2jpq s THR 71 N 11.67 5.15 0.00 3.63 2.01 -1.26 -4.96 115.64 131.87 2jpq s THR 71 Ca 0.88 1.02 -0.03 0.00 0.31 0.00 0.00 61.69 63.88 2jpq s THR 71 Cb -0.15 -3.85 -0.11 0.00 0.01 0.00 0.00 72.50 68.39 2jpq s THR 71 CO 0.22 0.28 1.87 -2.65 -0.69 0.00 0.00 174.62 173.65 2jpq n PRO 72 N 3.94 0.89 -2.61 4.92 -0.02 -1.26 -4.68 135.00 136.18 2jpq n PRO 72 Ca -0.06 -0.43 -0.43 0.00 -2.02 0.00 0.00 63.50 60.57 2jpq n PRO 72 Cb 0.51 -1.69 0.00 0.00 -0.02 0.00 0.00 33.50 32.30 2jpq n PRO 72 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 2jpq n LYS 73 N 2.67 3.38 0.15 -0.52 5.02 -1.26 -4.76 118.16 122.84 2jpq n LYS 73 Ca 0.18 -3.56 0.13 0.00 -2.02 0.00 0.00 58.31 53.04 2jpq n LYS 73 Cb 0.41 -3.10 0.43 0.00 -0.02 0.00 0.00 35.03 32.76 2jpq n LYS 73 CO 0.00 0.00 0.00 1.79 -0.52 0.00 0.00 177.40 178.67 2jpq h THR 74 N 4.46 0.00 0.00 -0.18 1.35 -2.04 -3.46 112.91 113.03 2jpq h THR 74 Ca 0.38 -0.48 0.00 0.00 -0.55 0.00 0.00 66.41 65.76 2jpq h THR 74 Cb 0.78 1.40 0.00 0.00 -1.73 0.00 0.00 68.15 68.60 2jpq h THR 74 CO 1.45 0.00 0.00 1.57 -0.25 0.00 0.00 175.52 178.29 2jpq n HIS 75 N -2.47 0.00 0.00 4.73 -0.00 -1.26 -4.43 115.22 111.78 2jpq n HIS 75 Ca 0.04 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.22 2jpq n HIS 75 Cb 0.37 -0.37 0.00 0.00 -0.12 0.00 0.00 29.99 29.86 2jpq n HIS 75 CO 0.00 0.00 0.00 -0.11 0.46 0.00 0.00 176.34 176.69 2jpq n LEU 76 N 0.00 0.00 0.00 0.27 7.94 -1.26 -4.93 117.00 119.02 2jpq n LEU 76 Ca 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.90 2jpq n LEU 76 Cb 0.00 0.00 0.00 0.00 0.53 0.00 0.00 43.42 43.95 2jpq n LEU 76 CO 0.00 0.00 0.00 -0.62 -1.11 0.00 0.00 177.39 175.66 2jpq n GLU 77 N 0.00 0.00 -4.05 1.96 -0.58 -1.26 -4.65 120.64 112.06 2jpq n GLU 77 Ca 0.00 0.00 -0.31 0.00 -0.42 0.00 0.00 57.16 56.43 2jpq n GLU 77 Cb 0.00 0.00 -0.16 0.00 -0.57 0.00 0.00 31.44 30.71 2jpq n GLU 77 CO 0.00 0.00 0.00 -3.38 -0.48 0.00 0.00 177.13 173.27 2jpq s HIS 78 N 0.00 2.64 -0.73 -0.32 -3.43 -1.26 -5.02 115.29 107.16 2jpq s HIS 78 Ca 0.00 -1.67 0.26 0.00 -0.80 0.00 0.00 55.06 52.84 2jpq s HIS 78 Cb 0.00 -1.77 0.68 0.00 -1.43 0.00 0.00 32.58 30.05 2jpq s HIS 78 CO 0.00 -0.78 1.62 1.58 -2.00 0.00 0.00 174.74 175.17 2jpq n HIS 79 N 4.63 0.71 -2.84 0.38 -0.00 -1.26 -4.42 115.22 112.41 2jpq n HIS 79 Ca -0.17 0.21 -0.44 0.00 0.46 0.00 0.00 57.72 57.78 2jpq n HIS 79 Cb 0.47 -0.79 -0.01 0.00 -0.12 0.00 0.00 29.99 29.54 2jpq n HIS 79 CO 0.00 0.00 0.00 -1.01 0.46 0.00 0.00 176.34 175.79 2jpq s HIS 80 N -3.11 3.20 -0.36 1.57 3.76 -1.26 -4.49 115.29 114.60 2jpq s HIS 80 Ca 0.09 -1.76 0.04 0.00 -0.15 0.00 0.00 55.06 53.28 2jpq s HIS 80 Cb 0.13 -4.42 0.01 0.00 1.11 0.00 0.00 32.58 29.41 2jpq s HIS 80 CO 0.64 -1.54 0.45 1.58 -0.85 0.00 0.00 174.74 175.02 2jpq n HIS 81 N 6.62 0.00 0.00 1.40 -0.00 -1.26 -5.03 115.22 116.95 2jpq n HIS 81 Ca 0.35 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 58.07 2jpq n HIS 81 Cb 0.46 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.45 2jpq n HIS 81 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 2jpq n HIS 82 N -0.24 0.00 -0.89 1.57 8.25 -1.26 -5.28 115.22 117.36 2jpq n HIS 82 Ca 0.02 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.48 2jpq n HIS 82 Cb 0.08 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.19 2jpq n HIS 82 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70