#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jrx h PRO 2 N 0.00 0.00 -5.17 0.03 0.11 -2.13 -3.39 132.00 121.44 2jrx h PRO 2 Ca 0.00 0.00 -0.67 0.00 0.11 0.00 0.00 66.00 65.44 2jrx h PRO 2 Cb 0.00 0.00 -0.17 0.00 0.11 0.00 0.00 31.00 30.94 2jrx h PRO 2 CO 0.00 0.29 0.05 -1.14 -0.21 0.00 0.00 178.00 176.99 2jrx s GLN 3 N -3.92 3.19 -0.22 1.05 0.74 -1.26 -5.04 119.66 114.20 2jrx s GLN 3 Ca -0.01 -0.62 -0.17 0.00 0.05 0.00 0.00 55.36 54.61 2jrx s GLN 3 Cb 0.12 -4.01 -0.03 0.00 1.10 0.00 0.00 33.01 30.19 2jrx s GLN 3 CO 0.66 -1.07 0.45 0.42 -0.55 0.00 0.00 175.29 175.20 2jrx s ILE 4 N 2.67 5.15 -1.24 -2.34 1.01 -1.26 -4.98 121.20 120.21 2jrx s ILE 4 Ca 0.18 0.78 -0.18 0.00 0.00 0.00 0.00 60.65 61.43 2jrx s ILE 4 Cb -0.16 -3.77 -0.00 0.00 0.01 0.00 0.00 42.46 38.53 2jrx s ILE 4 CO 0.16 0.19 1.94 -1.20 0.00 0.00 0.00 174.94 176.02 2jrx n SER 5 N 4.89 3.92 0.00 3.58 7.64 -1.26 -3.90 113.62 128.49 2jrx n SER 5 Ca -0.07 -2.82 0.00 0.00 1.01 0.00 0.00 58.87 57.00 2jrx n SER 5 Cb 0.51 -1.63 0.00 0.00 -1.01 0.00 0.00 64.21 62.08 2jrx n SER 5 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 2jrx n ARG 6 N 7.55 0.00 0.00 1.43 1.74 -1.26 -5.16 116.66 120.96 2jrx n ARG 6 Ca 0.49 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.57 2jrx n ARG 6 Cb 0.43 -0.01 0.00 0.00 -1.02 0.00 0.00 32.46 31.86 2jrx n ARG 6 CO 0.00 0.00 0.00 0.66 -1.52 0.00 0.00 177.63 176.77 2jrx n TYR 7 N -2.49 -1.00 -3.00 -1.55 4.02 -1.25 -4.43 117.16 107.45 2jrx n TYR 7 Ca 0.00 0.00 -0.43 0.00 -0.01 0.00 0.00 57.90 57.46 2jrx n TYR 7 Cb 0.00 0.18 -0.06 0.00 -0.02 0.00 0.00 39.34 39.45 2jrx n TYR 7 CO 0.00 0.00 0.00 -1.12 -1.01 0.00 0.00 176.86 174.73 2jrx s SER 8 N -4.00 6.35 0.23 7.72 0.01 -1.26 -4.94 113.70 117.81 2jrx s SER 8 Ca 0.00 -0.32 -0.07 0.00 1.31 0.00 0.00 55.95 56.87 2jrx s SER 8 Cb 0.00 -2.37 0.38 0.00 0.21 0.00 0.00 66.02 64.24 2jrx s SER 8 CO 0.00 -0.94 1.69 0.44 0.41 0.00 0.00 173.24 174.85 2jrx h ASP 9 N 9.02 -0.01 -0.62 2.44 5.19 -2.00 -0.97 116.42 129.46 2jrx h ASP 9 Ca -0.25 0.13 0.01 0.00 -0.62 0.00 0.00 57.03 56.30 2jrx h ASP 9 Cb 1.09 0.18 -0.03 0.00 0.18 0.00 0.00 39.33 40.75 2jrx h ASP 9 CO 0.97 -0.02 0.40 -0.33 -3.12 0.00 0.00 179.24 177.14 2jrx h GLU 10 N 0.26 0.79 -0.50 3.56 5.08 -1.97 0.77 114.58 122.57 2jrx h GLU 10 Ca 0.37 -0.05 -0.06 0.00 -1.00 0.00 0.00 59.36 58.62 2jrx h GLU 10 Cb 0.59 -0.18 -0.02 0.00 0.50 0.00 0.00 28.75 29.64 2jrx h GLU 10 CO -0.47 0.52 0.09 1.96 -1.00 0.00 0.00 179.01 180.12 2jrx h GLN 11 N 0.81 0.83 -0.23 2.33 7.50 -1.65 -0.22 115.11 124.48 2jrx h GLN 11 Ca 0.24 -0.21 -0.01 0.00 0.50 0.00 0.00 58.65 59.16 2jrx h GLN 11 Cb -0.06 -0.10 -0.01 0.00 0.05 0.00 0.00 27.48 27.36 2jrx h GLN 11 CO -0.07 0.81 0.09 0.28 -1.50 0.00 0.00 178.83 178.44 2jrx h VAL 12 N 0.71 1.17 -0.56 -0.54 2.07 -0.81 -1.33 116.25 116.96 2jrx h VAL 12 Ca 0.15 -0.53 -0.09 0.00 0.82 0.00 0.00 66.70 67.06 2jrx h VAL 12 Cb 0.38 1.09 -0.02 0.00 -1.52 0.00 0.00 31.29 31.22 2jrx h VAL 12 CO 0.01 0.17 0.01 -0.08 0.02 0.00 0.00 177.57 177.70 2jrx h GLU 13 N 0.22 0.97 -0.67 1.57 4.81 -0.74 0.44 114.58 121.17 2jrx h GLU 13 Ca 0.08 -0.28 -0.07 0.00 -0.13 0.00 0.00 59.36 58.95 2jrx h GLU 13 Cb 0.19 -0.10 -0.03 0.00 0.63 0.00 0.00 28.75 29.44 2jrx h GLU 13 CO -0.01 0.95 0.15 1.96 -0.73 0.00 0.00 179.01 181.33 2jrx h GLN 14 N 0.89 1.09 -0.45 1.92 4.20 -0.90 0.40 115.11 122.26 2jrx h GLN 14 Ca 0.16 -0.27 -0.13 0.00 0.06 0.00 0.00 58.65 58.48 2jrx h GLN 14 Cb 0.51 -0.14 -0.01 0.00 0.30 0.00 0.00 27.48 28.14 2jrx h GLN 14 CO 0.03 0.98 -0.22 1.25 -0.67 0.00 0.00 178.83 180.19 2jrx h LEU 15 N 1.02 0.93 -0.24 1.46 5.85 -0.96 -1.23 115.31 122.13 2jrx h LEU 15 Ca 0.21 -0.35 -0.02 0.00 0.84 0.00 0.00 57.88 58.56 2jrx h LEU 15 Cb 0.38 -0.26 -0.01 0.00 0.37 0.00 0.00 40.66 41.15 2jrx h LEU 15 CO 0.00 1.11 0.07 0.25 -0.34 0.00 0.00 178.44 179.53 2jrx h LEU 16 N 0.79 0.36 -1.62 2.25 5.85 -0.57 -2.28 115.31 120.09 2jrx h LEU 16 Ca 0.10 -0.22 0.01 0.00 0.84 0.00 0.00 57.88 58.61 2jrx h LEU 16 Cb 0.78 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.69 2jrx h LEU 16 CO 0.06 0.49 0.27 0.00 -0.34 0.00 0.00 178.44 178.92 2jrx h ALA 17 N 0.89 1.73 0.26 1.25 0.00 -0.08 0.79 119.26 124.11 2jrx h ALA 17 Ca 0.08 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 2jrx h ALA 17 Cb 0.26 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.89 2jrx h ALA 17 CO -0.00 0.25 -0.13 1.49 0.00 0.00 0.00 179.25 180.86 2jrx h GLU 18 N 0.53 -0.34 -0.93 0.00 4.57 -0.95 0.23 114.58 117.69 2jrx h GLU 18 Ca 0.15 0.02 0.04 0.00 -1.18 0.00 0.00 59.36 58.39 2jrx h GLU 18 Cb -0.04 0.08 -0.05 0.00 -0.16 0.00 0.00 28.75 28.57 2jrx h GLU 18 CO -0.03 -0.12 0.60 -0.07 -1.18 0.00 0.00 179.01 178.20 2jrx h LEU 19 N -0.50 1.00 -0.18 1.64 3.38 -0.81 -1.34 115.31 118.50 2jrx h LEU 19 Ca -0.04 -0.01 -0.05 0.00 0.09 0.00 0.00 57.88 57.88 2jrx h LEU 19 Cb 0.37 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 40.89 2jrx h LEU 19 CO 0.06 0.68 -0.07 -0.07 0.09 0.00 0.00 178.44 179.13 2jrx h LEU 20 N 1.16 0.38 -0.70 1.67 3.38 -0.71 -2.71 115.31 117.79 2jrx h LEU 20 Ca 0.37 -0.39 -0.12 0.00 0.09 0.00 0.00 57.88 57.82 2jrx h LEU 20 Cb 0.01 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 40.64 2jrx h LEU 20 CO -0.12 0.69 -0.33 -0.55 0.09 0.00 0.00 178.44 178.22 2jrx h ASN 21 N 0.07 0.66 -0.56 -0.43 7.08 -0.28 0.24 115.58 122.37 2jrx h ASN 21 Ca 0.04 -0.27 0.00 0.00 -3.08 0.00 0.00 56.30 53.00 2jrx h ASN 21 Cb 0.53 -0.18 -0.03 0.00 -2.08 0.00 0.00 38.32 36.56 2jrx h ASN 21 CO 0.02 0.94 0.36 0.58 -2.08 0.00 0.00 177.43 177.26 2jrx h VAL 22 N 0.54 1.15 0.11 6.14 2.07 -1.26 0.31 116.25 125.30 2jrx h VAL 22 Ca 0.06 -0.30 -0.01 0.00 0.82 0.00 0.00 66.70 67.27 2jrx h VAL 22 Cb 0.83 0.34 0.00 0.00 -1.52 0.00 0.00 31.29 30.94 2jrx h VAL 22 CO 0.07 0.15 -0.05 0.25 0.02 0.00 0.00 177.57 178.01 2jrx h LEU 23 N 0.76 -0.12 -0.64 2.57 6.46 -1.13 -2.74 115.31 120.46 2jrx h LEU 23 Ca 0.20 -0.37 -0.12 0.00 -0.12 0.00 0.00 57.88 57.47 2jrx h LEU 23 Cb -0.07 0.03 -0.01 0.00 -0.73 0.00 0.00 40.66 39.88 2jrx h LEU 23 CO -0.04 0.34 -0.26 -0.08 -0.62 0.00 0.00 178.44 177.78 2jrx h GLU 24 N -0.62 0.79 -0.01 1.25 4.81 -0.42 -0.30 114.58 120.08 2jrx h GLU 24 Ca -0.01 -0.34 -0.16 0.00 -0.13 0.00 0.00 59.36 58.71 2jrx h GLU 24 Cb 0.49 -0.03 -0.02 0.00 0.63 0.00 0.00 28.75 29.82 2jrx h GLU 24 CO 0.02 0.96 -0.76 -0.22 -0.73 0.00 0.00 179.01 178.29 2jrx h LYS 25 N 0.68 0.06 0.00 1.92 3.64 -0.50 -2.91 116.57 119.47 2jrx h LYS 25 Ca 0.09 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.41 2jrx h LYS 25 Cb 0.78 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.62 2jrx h LYS 25 CO 0.06 0.79 -0.29 0.45 -2.27 0.00 0.00 179.45 178.20 2jrx h HIS 26 N 0.04 0.00 -4.30 1.91 3.86 -1.32 -3.49 115.15 111.84 2jrx h HIS 26 Ca -0.02 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.20 2jrx h HIS 26 Cb 1.34 0.00 -0.05 0.00 1.06 0.00 0.00 27.41 29.76 2jrx h HIS 26 CO 0.01 0.00 -0.86 1.63 0.86 0.00 0.00 177.93 179.57 2jrx n LYS 27 N -2.89 -2.64 -4.13 2.45 4.76 -0.14 -5.08 118.16 110.50 2jrx n LYS 27 Ca 0.03 2.21 -0.17 0.00 -2.87 0.00 0.00 58.31 57.51 2jrx n LYS 27 Cb 0.52 -3.69 -0.15 0.00 -1.84 0.00 0.00 35.03 29.87 2jrx n LYS 27 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 2jrx s ALA 28 N -0.70 0.50 0.76 7.82 0.00 -1.23 -5.05 121.76 123.86 2jrx s ALA 28 Ca -0.10 -0.09 -0.13 0.00 0.00 0.00 0.00 51.96 51.63 2jrx s ALA 28 Cb 0.01 -0.25 0.05 0.00 0.00 0.00 0.00 23.12 22.93 2jrx s ALA 28 CO 0.51 0.04 1.16 -1.25 0.00 0.00 0.00 175.76 176.22 2jrx s PRO 29 N 0.43 2.07 0.31 0.00 0.04 -1.26 -4.73 135.00 131.86 2jrx s PRO 29 Ca -0.05 1.57 0.03 0.00 0.04 0.00 0.00 61.00 62.58 2jrx s PRO 29 Cb -0.08 -1.85 0.59 0.00 0.04 0.00 0.00 34.50 33.20 2jrx s PRO 29 CO -0.00 -1.84 1.88 1.15 0.04 0.00 0.00 177.00 178.23 2jrx h THR 30 N -0.64 0.98 -0.22 1.26 2.02 -2.01 0.19 112.91 114.48 2jrx h THR 30 Ca -0.46 -0.33 0.06 0.00 0.77 0.00 0.00 66.41 66.45 2jrx h THR 30 Cb 1.27 -0.05 -0.06 0.00 -1.74 0.00 0.00 68.15 67.57 2jrx h THR 30 CO 0.49 0.17 -0.18 -0.78 0.37 0.00 0.00 175.52 175.60 2jrx h ASP 31 N 0.95 -0.58 0.06 4.18 3.58 -2.00 0.17 116.42 122.79 2jrx h ASP 31 Ca 0.43 0.12 -0.17 0.00 0.42 0.00 0.00 57.03 57.83 2jrx h ASP 31 Cb 0.38 0.29 -0.01 0.00 1.72 0.00 0.00 39.33 41.71 2jrx h ASP 31 CO -0.19 -0.22 -0.59 0.25 -2.88 0.00 0.00 179.24 175.61 2jrx h LEU 32 N -0.18 0.61 -0.20 2.28 5.85 -1.69 -2.43 115.31 119.55 2jrx h LEU 32 Ca 0.13 -0.34 0.01 0.00 0.84 0.00 0.00 57.88 58.52 2jrx h LEU 32 Cb 0.38 -0.17 -0.01 0.00 0.37 0.00 0.00 40.66 41.22 2jrx h LEU 32 CO -0.33 1.06 0.10 0.28 -0.34 0.00 0.00 178.44 179.21 2jrx h SER 33 N 0.40 0.16 -0.55 1.25 0.02 -0.10 0.49 113.55 115.22 2jrx h SER 33 Ca -0.00 0.01 -0.04 0.00 -0.84 0.00 0.00 61.79 60.92 2jrx h SER 33 Cb 1.14 -0.03 -0.03 0.00 0.14 0.00 0.00 62.40 63.63 2jrx h SER 33 CO 0.11 0.12 0.22 -0.07 -1.14 0.00 0.00 176.83 176.07 2jrx h LEU 34 N 0.22 0.80 -0.25 5.07 3.38 -0.64 0.79 115.31 124.67 2jrx h LEU 34 Ca 0.08 -0.11 -0.01 0.00 0.09 0.00 0.00 57.88 57.93 2jrx h LEU 34 Cb 0.01 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.54 2jrx h LEU 34 CO -0.05 0.73 0.12 -0.03 0.09 0.00 0.00 178.44 179.30 2jrx h MET 35 N 0.86 0.35 -0.01 1.13 4.05 -0.89 0.12 114.93 120.54 2jrx h MET 35 Ca 0.20 -0.05 -0.00 0.00 -0.28 0.00 0.00 59.70 59.57 2jrx h MET 35 Cb 0.19 -0.07 -0.00 0.00 -0.80 0.00 0.00 31.60 30.92 2jrx h MET 35 CO -0.02 0.34 -0.01 0.28 0.23 0.00 0.00 176.91 177.74 2jrx h VAL 36 N 0.27 1.32 -0.79 -5.77 2.07 -0.56 -2.50 116.25 110.29 2jrx h VAL 36 Ca 0.09 -0.96 -0.00 0.00 0.82 0.00 0.00 66.70 66.64 2jrx h VAL 36 Cb 0.10 1.95 -0.04 0.00 -1.52 0.00 0.00 31.29 31.78 2jrx h VAL 36 CO -0.01 0.25 0.49 -0.07 0.02 0.00 0.00 177.57 178.26 2jrx h LEU 37 N -0.37 0.94 -0.22 2.57 3.38 -0.83 0.28 115.31 121.06 2jrx h LEU 37 Ca 0.00 -0.05 0.01 0.00 0.09 0.00 0.00 57.88 57.94 2jrx h LEU 37 Cb 0.42 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.91 2jrx h LEU 37 CO 0.00 0.71 0.10 1.23 0.09 0.00 0.00 178.44 180.57 2jrx h GLY 38 N 1.08 0.28 1.37 0.83 0.00 -0.76 -0.36 103.07 105.51 2jrx h GLY 38 Ca 0.29 -0.07 -0.11 0.00 0.00 0.00 0.00 47.33 47.44 2jrx h GLY 38 CO -0.06 0.06 -0.21 -0.57 0.00 0.00 0.00 176.54 175.76 2jrx h ASN 39 N 0.22 0.74 0.30 0.19 -1.24 -1.07 -1.95 115.58 112.78 2jrx h ASN 39 Ca 0.09 -0.26 -0.00 0.00 0.71 0.00 0.00 56.30 56.84 2jrx h ASN 39 Cb 0.03 -0.20 -0.01 0.00 0.73 0.00 0.00 38.32 38.87 2jrx h ASN 39 CO -0.07 0.93 -0.24 -0.03 -1.29 0.00 0.00 177.43 176.74 2jrx h MET 40 N 0.64 -0.53 -0.51 6.67 4.05 0.06 0.33 114.93 125.64 2jrx h MET 40 Ca 0.09 0.04 -0.02 0.00 -0.28 0.00 0.00 59.70 59.52 2jrx h MET 40 Cb 0.70 0.12 -0.02 0.00 -0.80 0.00 0.00 31.60 31.60 2jrx h MET 40 CO 0.05 -0.35 0.23 0.28 0.23 0.00 0.00 176.91 177.35 2jrx h VAL 41 N -0.55 1.20 0.08 -5.77 2.07 -1.06 0.33 116.25 112.57 2jrx h VAL 41 Ca -0.02 -0.61 -0.00 0.00 0.82 0.00 0.00 66.70 66.89 2jrx h VAL 41 Cb 0.48 0.66 -0.00 0.00 -1.52 0.00 0.00 31.29 30.91 2jrx h VAL 41 CO -0.01 0.23 -0.06 0.74 0.02 0.00 0.00 177.57 178.49 2jrx h THR 42 N 0.68 0.87 -0.47 2.57 2.02 -1.15 -1.76 112.91 115.67 2jrx h THR 42 Ca 0.17 0.00 -0.05 0.00 0.77 0.00 0.00 66.41 67.30 2jrx h THR 42 Cb 0.16 0.87 -0.02 0.00 -1.74 0.00 0.00 68.15 67.42 2jrx h THR 42 CO -0.02 0.00 0.08 -1.13 0.37 0.00 0.00 175.52 174.82 2jrx h ASN 43 N -0.14 0.69 -0.43 4.18 -1.24 -0.20 -0.30 115.58 118.14 2jrx h ASN 43 Ca -0.00 -0.13 0.04 0.00 0.71 0.00 0.00 56.30 56.91 2jrx h ASN 43 Cb 0.13 -0.18 -0.04 0.00 0.73 0.00 0.00 38.32 38.96 2jrx h ASN 43 CO 0.00 0.71 0.20 0.25 -1.29 0.00 0.00 177.43 177.31 2jrx h LEU 44 N 0.71 0.29 -0.76 0.34 5.85 -0.61 -0.49 115.31 120.63 2jrx h LEU 44 Ca 0.15 0.03 -0.13 0.00 0.84 0.00 0.00 57.88 58.77 2jrx h LEU 44 Cb 0.32 -0.02 -0.01 0.00 0.37 0.00 0.00 40.66 41.32 2jrx h LEU 44 CO 0.00 0.21 -0.43 0.40 -0.34 0.00 0.00 178.44 178.28 2jrx h ILE 45 N 0.41 1.31 0.00 4.05 2.04 -0.70 0.22 117.51 124.85 2jrx h ILE 45 Ca 0.19 -1.60 -0.06 0.00 1.00 0.00 0.00 64.86 64.39 2jrx h ILE 45 Cb 0.11 1.65 -0.01 0.00 -0.74 0.00 0.00 36.82 37.83 2jrx h ILE 45 CO -0.14 0.49 -0.29 0.78 0.00 0.00 0.00 178.15 178.99 2jrx h ASN 46 N 0.34 0.00 0.00 1.72 2.35 -0.50 -3.17 115.58 116.33 2jrx h ASN 46 Ca 0.03 0.00 -0.11 0.00 -0.55 0.00 0.00 56.30 55.67 2jrx h ASN 46 Cb 0.90 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 39.25 2jrx h ASN 46 CO 0.08 0.29 -1.41 0.35 -1.65 0.00 0.00 177.43 175.08 2jrx n THR 47 N -3.34 0.41 1.07 2.81 -2.24 -0.24 -4.74 114.28 108.01 2jrx n THR 47 Ca 0.01 -0.15 0.12 0.00 -2.27 0.00 0.00 64.05 61.76 2jrx n THR 47 Cb 0.52 -0.93 0.13 0.00 -2.10 0.00 0.00 70.33 67.95 2jrx n THR 47 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 2jrx n SER 48 N -2.84 1.17 -4.42 3.42 7.64 0.78 -4.86 113.62 114.50 2jrx n SER 48 Ca -0.13 -0.94 -0.33 0.00 1.01 0.00 0.00 58.87 58.48 2jrx n SER 48 Cb 0.63 0.45 -0.14 0.00 -1.01 0.00 0.00 64.21 64.14 2jrx n SER 48 CO 0.00 0.00 0.00 -0.63 -3.01 0.00 0.00 175.04 171.40 2jrx s ILE 49 N -2.72 2.93 0.36 0.44 1.01 -1.20 -5.00 121.20 117.03 2jrx s ILE 49 Ca 0.16 -0.75 -0.28 0.00 0.00 0.00 0.00 60.65 59.78 2jrx s ILE 49 Cb 0.18 -2.16 -0.10 0.00 0.01 0.00 0.00 42.46 40.38 2jrx s ILE 49 CO 0.66 0.57 1.39 0.00 0.00 0.00 0.00 174.94 177.56 2jrx s ALA 50 N -0.40 3.50 -0.13 9.38 0.00 -1.26 -4.73 121.76 128.11 2jrx s ALA 50 Ca 0.04 1.40 -0.04 0.00 0.00 0.00 0.00 51.96 53.37 2jrx s ALA 50 Cb -0.12 -3.54 -0.14 0.00 0.00 0.00 0.00 23.12 19.32 2jrx s ALA 50 CO 0.02 -0.87 2.25 -0.35 0.00 0.00 0.00 175.76 176.81 2jrx n PRO 51 N 0.54 1.27 0.08 0.00 -0.04 -1.26 -3.31 135.00 132.28 2jrx n PRO 51 Ca 0.01 -0.69 0.00 0.00 -0.04 0.00 0.00 63.50 62.78 2jrx n PRO 51 Cb 0.41 -1.88 0.00 0.00 -0.04 0.00 0.00 33.50 31.99 2jrx n PRO 51 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2jrx n ALA 52 N 2.93 3.00 -0.90 0.55 0.00 -1.26 -4.86 120.51 119.97 2jrx n ALA 52 Ca 0.27 0.00 0.08 0.00 0.00 0.00 0.00 53.44 53.79 2jrx n ALA 52 Cb 0.46 0.15 0.29 0.00 0.00 0.00 0.00 19.45 20.36 2jrx n ALA 52 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2jrx n GLN 53 N -3.41 3.39 -0.31 0.00 -0.00 -1.22 -4.67 117.38 111.16 2jrx n GLN 53 Ca 0.00 -2.86 0.02 0.00 -0.00 0.00 0.00 57.00 54.16 2jrx n GLN 53 Cb 0.03 -1.90 0.16 0.00 -0.00 0.00 0.00 30.24 28.54 2jrx n GLN 53 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 177.06 177.13 2jrx h ARG 54 N 2.41 0.90 0.00 2.61 0.11 -1.88 -0.57 114.38 117.95 2jrx h ARG 54 Ca 0.00 -0.05 -0.04 0.00 0.10 0.00 0.00 59.98 59.99 2jrx h ARG 54 Cb 1.51 -0.20 -0.01 0.00 1.11 0.00 0.00 29.97 32.38 2jrx h ARG 54 CO 0.27 0.59 -0.19 0.37 0.10 0.00 0.00 179.97 181.11 2jrx h GLN 55 N 0.92 0.00 -0.12 0.08 5.75 -1.91 -2.28 115.11 117.55 2jrx h GLN 55 Ca 0.40 0.00 -0.08 0.00 -0.15 0.00 0.00 58.65 58.82 2jrx h GLN 55 Cb 0.28 0.00 0.00 0.00 1.07 0.00 0.00 27.48 28.83 2jrx h GLN 55 CO -0.21 0.19 -0.26 0.00 -2.65 0.00 0.00 178.83 175.90 2jrx h ALA 56 N 1.81 0.19 -0.57 3.38 0.00 -1.46 -1.95 119.26 120.66 2jrx h ALA 56 Ca -0.00 -0.39 -0.11 0.00 0.00 0.00 0.00 54.91 54.41 2jrx h ALA 56 Cb 0.99 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.73 2jrx h ALA 56 CO 0.02 0.18 -0.07 0.82 0.00 0.00 0.00 179.25 180.21 2jrx h ILE 57 N -0.03 1.27 -0.30 0.00 2.04 -1.33 0.29 117.51 119.45 2jrx h ILE 57 Ca 0.00 -1.23 0.05 0.00 1.00 0.00 0.00 64.86 64.69 2jrx h ILE 57 Cb 0.85 0.89 -0.05 0.00 -0.74 0.00 0.00 36.82 37.78 2jrx h ILE 57 CO 0.06 0.44 0.01 0.00 0.00 0.00 0.00 178.15 178.66 2jrx h ALA 58 N 0.97 0.27 -0.39 1.87 0.00 -1.40 0.19 119.26 120.77 2jrx h ALA 58 Ca 0.15 0.08 -0.03 0.00 0.00 0.00 0.00 54.91 55.11 2jrx h ALA 58 Cb 0.63 0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.54 2jrx h ALA 58 CO 0.04 -0.40 0.12 -0.91 0.00 0.00 0.00 179.25 178.11 2jrx h ASN 59 N 0.10 0.56 -0.86 0.00 2.35 -1.19 -2.76 115.58 113.80 2jrx h ASN 59 Ca 0.14 -0.20 0.06 0.00 -0.55 0.00 0.00 56.30 55.75 2jrx h ASN 59 Cb 0.18 -0.15 -0.05 0.00 0.05 0.00 0.00 38.32 38.35 2jrx h ASN 59 CO -0.23 0.62 0.56 0.28 -1.65 0.00 0.00 177.43 177.01 2jrx h SER 60 N 0.48 0.86 -0.07 5.81 0.02 -0.32 0.20 113.55 120.53 2jrx h SER 60 Ca 0.13 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 61.08 2jrx h SER 60 Cb 0.25 -0.18 -0.00 0.00 0.14 0.00 0.00 62.40 62.61 2jrx h SER 60 CO -0.00 0.56 0.04 0.15 -1.14 0.00 0.00 176.83 176.44 2jrx h PHE 61 N 0.98 0.10 -0.37 3.45 3.57 -0.43 -0.30 116.94 123.93 2jrx h PHE 61 Ca 0.36 -0.00 -0.06 0.00 3.53 0.00 0.00 57.97 61.80 2jrx h PHE 61 Cb 0.17 -0.03 -0.02 0.00 2.79 0.00 0.00 35.95 38.86 2jrx h PHE 61 CO -0.00 0.10 -0.04 0.00 -2.23 0.00 0.00 178.31 176.14 2jrx h ALA 62 N 0.99 1.24 0.00 2.41 0.00 -1.06 -0.15 119.26 122.69 2jrx h ALA 62 Ca 0.03 -0.24 -0.07 0.00 0.00 0.00 0.00 54.91 54.63 2jrx h ALA 62 Cb 0.03 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 2jrx h ALA 62 CO -0.00 0.50 -0.32 0.00 0.00 0.00 0.00 179.25 179.43 2jrx h ARG 63 N 0.57 0.00 0.17 0.00 2.47 -0.25 -2.10 114.38 115.24 2jrx h ARG 63 Ca 0.11 0.00 -0.32 0.00 -1.26 0.00 0.00 59.98 58.51 2jrx h ARG 63 Cb 0.42 0.00 0.01 0.00 -1.65 0.00 0.00 29.97 28.75 2jrx h ARG 63 CO 0.02 0.32 -1.56 0.00 0.56 0.00 0.00 179.97 179.31 2jrx h ALA 64 N 1.68 0.13 0.75 0.04 0.00 -0.52 -3.21 119.26 118.14 2jrx h ALA 64 Ca -0.00 -1.05 -0.03 0.00 0.00 0.00 0.00 54.91 53.82 2jrx h ALA 64 Cb 0.70 0.29 0.00 0.00 0.00 0.00 0.00 17.79 18.78 2jrx h ALA 64 CO 0.04 1.00 -0.43 1.25 0.00 0.00 0.00 179.25 181.12 2jrx h LEU 65 N 0.10 -1.06 -2.24 0.00 5.85 -0.79 -1.68 115.31 115.49 2jrx h LEU 65 Ca -0.27 0.05 0.00 0.00 0.84 0.00 0.00 57.88 58.51 2jrx h LEU 65 Cb 2.07 0.30 0.00 0.00 0.37 0.00 0.00 40.66 43.40 2jrx h LEU 65 CO 0.19 -0.68 0.00 1.56 -0.34 0.00 0.00 178.44 179.18 2jrx h GLN 66 N -1.09 0.00 0.00 1.25 7.50 -1.57 -0.25 115.11 120.94 2jrx h GLN 66 Ca -0.10 0.00 0.00 0.00 0.50 0.00 0.00 58.65 59.05 2jrx h GLN 66 Cb 0.86 0.00 0.00 0.00 0.05 0.00 0.00 27.48 28.39 2jrx h GLN 66 CO 0.13 0.00 -0.57 1.03 -1.50 0.00 0.00 178.83 177.92 2jrx h SER 67 N 0.00 0.00 0.00 1.46 0.87 -1.49 -3.24 113.55 111.14 2jrx h SER 67 Ca 0.00 -0.09 -0.17 0.00 -1.23 0.00 0.00 61.79 60.30 2jrx h SER 67 Cb 0.19 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 62.11 2jrx h SER 67 CO 0.00 0.04 -1.94 -1.20 -0.53 0.00 0.00 176.83 173.20 2jrx n SER 68 N -2.47 1.20 -0.27 6.23 7.64 -0.39 -4.32 113.62 121.24 2jrx n SER 68 Ca 0.03 0.00 0.14 0.00 1.01 0.00 0.00 58.87 60.05 2jrx n SER 68 Cb 0.49 1.22 0.60 0.00 -1.01 0.00 0.00 64.21 65.51 2jrx n SER 68 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2jrx n ILE 69 N -2.38 0.00 -3.86 0.44 3.06 -0.25 -4.72 119.36 111.66 2jrx n ILE 69 Ca -0.17 -0.14 -0.35 0.00 -2.50 0.00 0.00 62.75 59.59 2jrx n ILE 69 Cb 0.78 0.16 -0.13 0.00 0.54 0.00 0.00 39.64 40.99 2jrx n ILE 69 CO 0.00 0.00 0.00 0.21 -2.50 0.00 0.00 176.55 174.26 2jrx s ASN 70 N -2.19 5.02 -0.16 9.51 3.84 -1.22 -4.92 114.94 124.82 2jrx s ASN 70 Ca 0.36 -1.40 -0.11 0.00 0.21 0.00 0.00 52.86 51.91 2jrx s ASN 70 Cb 0.21 -1.75 -0.07 0.00 -0.55 0.00 0.00 41.25 39.08 2jrx s ASN 70 CO 0.40 -0.32 -0.25 -0.62 -2.79 0.00 0.00 177.10 173.52 2jrx n GLU 71 N 4.64 0.40 -3.37 0.43 -0.58 -1.26 -4.92 120.64 115.97 2jrx n GLU 71 Ca -0.11 0.17 -0.42 0.00 -0.42 0.00 0.00 57.16 56.38 2jrx n GLU 71 Cb 0.43 -1.18 -0.09 0.00 -0.57 0.00 0.00 31.44 30.03 2jrx n GLU 71 CO 0.00 0.00 0.00 -0.51 -0.48 0.00 0.00 177.13 176.14 2jrx s ASP 72 N -6.44 6.18 0.00 1.62 1.11 -1.26 -4.98 116.67 112.91 2jrx s ASP 72 Ca -0.25 -0.46 0.00 0.00 0.18 0.00 0.00 52.55 52.02 2jrx s ASP 72 Cb 0.07 -2.21 0.00 0.00 1.07 0.00 0.00 42.92 41.86 2jrx s ASP 72 CO 0.33 -0.45 0.00 0.29 1.18 0.00 0.00 175.17 176.52 2jrx n LYS 73 N 5.46 0.00 -1.40 8.23 5.02 -1.26 -5.09 118.16 129.13 2jrx n LYS 73 Ca -0.08 0.00 0.19 0.00 -2.02 0.00 0.00 58.31 56.40 2jrx n LYS 73 Cb 0.48 -0.07 -0.05 0.00 -0.02 0.00 0.00 35.03 35.37 2jrx n LYS 73 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2jrx n ALA 74 N -2.42 -3.60 0.00 7.82 0.00 -1.26 -4.99 120.51 116.05 2jrx n ALA 74 Ca 0.00 0.45 0.00 0.00 0.00 0.00 0.00 53.44 53.89 2jrx n ALA 74 Cb 0.00 -1.25 0.00 0.00 0.00 0.00 0.00 19.45 18.20 2jrx n ALA 74 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 177.50 175.11 2jrx n HIS 75 N -4.14 0.00 -4.31 0.00 1.44 -1.26 -5.09 115.22 101.86 2jrx n HIS 75 Ca 0.01 0.00 -0.33 0.00 -2.01 0.00 0.00 57.72 55.39 2jrx n HIS 75 Cb 0.64 0.00 -0.16 0.00 0.12 0.00 0.00 29.99 30.59 2jrx n HIS 75 CO 0.00 0.00 0.00 -0.51 -2.81 0.00 0.00 176.34 173.02 2jrx s LEU 76 N 0.00 2.29 0.08 2.39 1.43 -1.26 -5.03 118.68 118.58 2jrx s LEU 76 Ca 0.00 -0.57 -0.15 0.00 -1.03 0.00 0.00 54.13 52.38 2jrx s LEU 76 Cb 0.00 -1.52 -0.17 0.00 0.03 0.00 0.00 46.19 44.53 2jrx s LEU 76 CO 0.00 0.03 1.28 1.05 0.23 0.00 0.00 176.35 178.94 2jrx h GLU 77 N 7.69 0.70 -4.18 1.70 -0.00 -2.02 -3.36 114.58 115.11 2jrx h GLU 77 Ca -0.40 -0.57 -0.74 0.00 -0.00 0.00 0.00 59.36 57.65 2jrx h GLU 77 Cb 1.16 0.12 -0.15 0.00 -0.00 0.00 0.00 28.75 29.88 2jrx h GLU 77 CO 0.60 1.18 1.82 0.72 -0.00 0.00 0.00 179.01 183.34 2jrx n HIS 78 N -4.05 3.91 0.06 2.06 8.25 -1.26 -4.60 115.22 119.59 2jrx n HIS 78 Ca -0.08 -3.04 -0.06 0.00 -0.26 0.00 0.00 57.72 54.29 2jrx n HIS 78 Cb 0.69 -2.12 -0.10 0.00 1.12 0.00 0.00 29.99 29.58 2jrx n HIS 78 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 2jrx h HIS 79 N 6.43 0.00 -3.37 4.41 2.76 -2.03 -3.44 115.15 119.90 2jrx h HIS 79 Ca 0.38 0.00 -0.56 0.00 -2.20 0.00 0.00 60.37 57.99 2jrx h HIS 79 Cb 0.74 0.00 -0.05 0.00 1.55 0.00 0.00 27.41 29.66 2jrx h HIS 79 CO 1.21 0.92 0.09 -1.01 -1.30 0.00 0.00 177.93 177.84 2jrx s HIS 80 N -2.73 3.68 -0.06 5.26 3.76 -1.26 -5.06 115.29 118.87 2jrx s HIS 80 Ca 0.00 1.33 0.02 0.00 -0.15 0.00 0.00 55.06 56.27 2jrx s HIS 80 Cb 0.09 -2.75 -0.03 0.00 1.11 0.00 0.00 32.58 31.01 2jrx s HIS 80 CO 0.81 0.25 -0.12 -1.01 -0.85 0.00 0.00 174.74 173.83 2jrx s HIS 81 N 0.10 2.79 0.14 1.40 0.09 -1.26 -5.11 115.29 113.44 2jrx s HIS 81 Ca 0.36 -0.14 -0.12 0.00 -0.00 0.00 0.00 55.06 55.16 2jrx s HIS 81 Cb -0.19 -1.68 -0.07 0.00 -0.00 0.00 0.00 32.58 30.64 2jrx s HIS 81 CO 0.20 0.20 0.50 -1.58 -0.00 0.00 0.00 174.74 174.06 2jrx s HIS 82 N -0.65 3.57 -2.68 1.40 5.04 -1.26 -5.28 115.29 115.42 2jrx s HIS 82 Ca 0.10 0.94 0.27 0.00 -1.54 0.00 0.00 55.06 54.82 2jrx s HIS 82 Cb -0.11 -2.28 0.73 0.00 0.04 0.00 0.00 32.58 30.96 2jrx s HIS 82 CO 0.01 0.43 1.57 0.72 -2.34 0.00 0.00 174.74 175.13