#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2b95 h ALA 12 N 0.00 1.59 -0.24 -5.12 0.00 -2.05 -1.34 119.26 112.10 2b95 h ALA 12 Ca 0.00 0.07 0.06 0.00 0.00 0.00 0.00 54.91 55.04 2b95 h ALA 12 Cb 0.00 -0.10 -0.06 0.00 0.00 0.00 0.00 17.79 17.63 2b95 h ALA 12 CO 0.00 -0.01 -0.17 1.49 0.00 0.00 0.00 179.25 180.57 2b95 h GLU 13 N 0.79 -0.15 -0.59 0.00 4.81 -2.06 0.13 114.58 117.51 2b95 h GLU 13 Ca 0.55 0.01 -0.05 0.00 -0.13 0.00 0.00 59.36 59.74 2b95 h GLU 13 Cb 0.80 0.03 -0.03 0.00 0.63 0.00 0.00 28.75 30.19 2b95 h GLU 13 CO -0.36 -0.10 0.16 0.28 -0.73 0.00 0.00 179.01 178.26 2b95 h VAL 14 N -0.16 1.23 -0.61 0.32 2.07 -1.72 -2.75 116.25 114.64 2b95 h VAL 14 Ca 0.13 -0.84 -0.03 0.00 0.82 0.00 0.00 66.70 66.78 2b95 h VAL 14 Cb 0.36 0.61 -0.03 0.00 -1.52 0.00 0.00 31.29 30.71 2b95 h VAL 14 CO -0.33 0.32 0.25 -0.33 0.02 0.00 0.00 177.57 177.49 2b95 h GLU 15 N 0.88 0.91 -0.91 1.57 5.08 -0.41 0.11 114.58 121.82 2b95 h GLU 15 Ca 0.19 -0.16 0.01 0.00 -1.00 0.00 0.00 59.36 58.40 2b95 h GLU 15 Cb 0.30 -0.15 -0.04 0.00 0.50 0.00 0.00 28.75 29.35 2b95 h GLU 15 CO -0.00 0.77 0.60 1.49 -1.00 0.00 0.00 179.01 180.86 2b95 h GLU 16 N 0.85 1.20 0.00 2.33 4.81 -0.52 0.08 114.58 123.33 2b95 h GLU 16 Ca 0.20 -0.08 -0.10 0.00 -0.13 0.00 0.00 59.36 59.26 2b95 h GLU 16 Cb 0.20 -0.27 -0.01 0.00 0.63 0.00 0.00 28.75 29.29 2b95 h GLU 16 CO -0.02 0.80 -0.49 1.15 -0.73 0.00 0.00 179.01 179.72 2b95 h THR 17 N 1.23 0.85 -0.05 0.32 2.02 -1.21 -3.26 112.91 112.81 2b95 h THR 17 Ca 0.33 -2.18 -0.17 0.00 0.77 0.00 0.00 66.41 65.16 2b95 h THR 17 Cb -0.13 2.40 0.01 0.00 -1.74 0.00 0.00 68.15 68.69 2b95 h THR 17 CO -0.07 0.48 -0.63 -0.07 0.37 0.00 0.00 175.52 175.60 2b95 h LEU 18 N 0.00 0.65 -0.15 2.58 4.07 0.02 -2.29 115.31 120.18 2b95 h LEU 18 Ca -0.00 -0.70 0.04 0.00 0.08 0.00 0.00 57.88 57.30 2b95 h LEU 18 Cb 1.37 -0.19 -0.04 0.00 1.08 0.00 0.00 40.66 42.87 2b95 h LEU 18 CO 0.06 1.25 -0.10 0.11 -1.08 0.00 0.00 178.44 178.68 2b95 h LYS 19 N 0.10 -0.10 -0.55 1.13 6.56 -1.09 0.19 116.57 122.81 2b95 h LYS 19 Ca -0.06 0.01 -0.08 0.00 -1.06 0.00 0.00 60.65 59.45 2b95 h LYS 19 Cb 1.30 0.02 -0.02 0.00 -0.57 0.00 0.00 32.23 32.96 2b95 h LYS 19 CO 0.13 -0.07 0.02 -0.09 -2.06 0.00 0.00 179.45 177.38 2b95 h ARG 20 N -0.10 0.93 0.28 3.15 9.65 -1.64 -1.07 114.38 125.57 2b95 h ARG 20 Ca 0.09 -0.26 -0.01 0.00 -1.10 0.00 0.00 59.98 58.70 2b95 h ARG 20 Cb 0.24 -0.10 0.00 0.00 -1.39 0.00 0.00 29.97 28.72 2b95 h ARG 20 CO -0.22 0.91 -0.13 -0.07 2.80 0.00 0.00 179.97 183.26 2b95 h LEU 21 N 0.86 -0.31 -1.95 3.80 4.07 -0.79 -1.36 115.31 119.64 2b95 h LEU 21 Ca 0.16 -0.07 -0.02 0.00 0.08 0.00 0.00 57.88 58.03 2b95 h LEU 21 Cb 0.48 0.08 -0.00 0.00 1.08 0.00 0.00 40.66 42.30 2b95 h LEU 21 CO 0.02 -0.12 -0.07 -0.61 -1.08 0.00 0.00 178.44 176.58 2b95 h GLN 22 N -0.49 0.00 0.00 1.13 4.15 -0.59 -1.80 115.11 117.50 2b95 h GLN 22 Ca -0.04 0.00 -0.05 0.00 0.77 0.00 0.00 58.65 59.33 2b95 h GLN 22 Cb 0.37 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.05 2b95 h GLN 22 CO 0.06 0.07 -0.26 0.77 -1.93 0.00 0.00 178.83 177.55 2b95 h SER 23 N 0.00 0.00 -2.85 -0.69 0.02 -0.77 -3.45 113.55 105.81 2b95 h SER 23 Ca -0.00 0.00 -0.61 0.00 -0.84 0.00 0.00 61.79 60.34 2b95 h SER 23 Cb 0.35 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 62.85 2b95 h SER 23 CO 0.01 0.26 -0.50 0.00 -1.14 0.00 0.00 176.83 175.46 2b95 s GLN 24 N -3.10 3.41 0.40 3.45 -2.07 -0.55 -5.07 119.66 116.12 2b95 s GLN 24 Ca 0.05 -0.49 -0.24 0.00 -1.82 0.00 0.00 55.36 52.87 2b95 s GLN 24 Cb 0.06 -3.01 -0.09 0.00 -1.09 0.00 0.00 33.01 28.89 2b95 s GLN 24 CO 0.70 0.59 1.03 0.21 -1.32 0.00 0.00 175.29 176.50 2b95 s LYS 25 N -2.65 4.21 0.00 9.60 2.20 -1.26 -3.98 119.74 127.86 2b95 s LYS 25 Ca 0.35 1.44 0.00 0.00 -0.36 0.00 0.00 55.97 57.40 2b95 s LYS 25 Cb -0.13 -2.52 0.00 0.00 -1.51 0.00 0.00 37.83 33.68 2b95 s LYS 25 CO 0.28 -0.09 0.00 0.41 -0.36 0.00 0.00 175.35 175.59 2b95 n GLY 26 N 0.25 3.18 3.68 5.54 0.00 -1.26 -4.98 105.19 111.60 2b95 n GLY 26 Ca 0.05 -1.01 -0.44 0.00 0.00 0.00 0.00 46.02 44.61 2b95 n GLY 26 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 2b95 n VAL 27 N 0.00 0.31 -0.07 1.61 0.31 -1.26 -1.51 118.33 117.73 2b95 n VAL 27 Ca 0.00 -0.06 -0.08 0.00 -0.01 0.00 0.00 64.34 64.20 2b95 n VAL 27 Cb 0.00 -1.95 -0.15 0.00 -0.91 0.00 0.00 33.84 30.83 2b95 n VAL 27 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2b95 n GLN 28 N 5.28 0.67 0.00 5.55 6.02 0.86 -4.92 117.38 130.84 2b95 n GLN 28 Ca 0.19 0.06 0.00 0.00 -0.01 0.00 0.00 57.00 57.23 2b95 n GLN 28 Cb 0.34 -1.60 0.00 0.00 1.02 0.00 0.00 30.24 30.00 2b95 n GLN 28 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 2b95 n GLY 29 N 1.66 3.07 3.23 1.08 0.00 -1.12 -4.91 105.19 108.19 2b95 n GLY 29 Ca -0.26 -0.34 -0.33 0.00 0.00 0.00 0.00 46.02 45.08 2b95 n GLY 29 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2b95 s ILE 30 N -1.58 2.46 0.01 -0.61 1.09 -1.26 -2.39 121.20 118.91 2b95 s ILE 30 Ca 0.00 -0.84 0.03 0.00 -1.10 0.00 0.00 60.65 58.74 2b95 s ILE 30 Cb 0.00 -2.02 -0.03 0.00 -1.06 0.00 0.00 42.46 39.34 2b95 s ILE 30 CO 0.00 0.52 -0.07 -0.63 -0.10 0.00 0.00 174.94 174.67 2b95 s ILE 31 N 0.88 3.64 -0.03 2.92 1.01 -0.94 -3.49 121.20 125.19 2b95 s ILE 31 Ca -0.05 -0.79 -0.00 0.00 0.00 0.00 0.00 60.65 59.81 2b95 s ILE 31 Cb -0.15 -2.59 0.03 0.00 0.01 0.00 0.00 42.46 39.76 2b95 s ILE 31 CO -0.02 0.38 0.02 -0.69 0.00 0.00 0.00 174.94 174.64 2b95 s VAL 32 N -1.00 0.04 -0.00 2.92 1.01 0.97 -1.56 120.40 122.77 2b95 s VAL 32 Ca 0.17 0.21 0.03 0.00 0.00 0.00 0.00 61.98 62.39 2b95 s VAL 32 Cb -0.11 -0.19 -0.01 0.00 0.00 0.00 0.00 36.38 36.07 2b95 s VAL 32 CO 0.08 0.14 -0.09 -0.69 0.00 0.00 0.00 175.10 174.54 2b95 s VAL 33 N 1.34 0.68 0.00 2.92 1.01 -1.14 -0.13 120.40 125.07 2b95 s VAL 33 Ca -0.05 -0.41 0.00 0.00 0.00 0.00 0.00 61.98 61.51 2b95 s VAL 33 Cb -0.13 -0.58 0.00 0.00 0.00 0.00 0.00 36.38 35.67 2b95 s VAL 33 CO -0.03 0.16 0.00 0.59 0.00 0.00 0.00 175.10 175.82 2b95 n ASN 34 N 2.78 -1.13 0.16 3.32 3.02 -0.02 -0.04 115.26 123.33 2b95 n ASN 34 Ca -0.14 -0.39 0.04 0.00 -0.03 0.00 0.00 54.58 54.07 2b95 n ASN 34 Cb 0.57 0.00 0.07 0.00 -0.61 0.00 0.00 39.78 39.81 2b95 n ASN 34 CO 0.00 0.00 0.00 0.71 -2.62 0.00 0.00 177.26 175.35 2b95 h THR 35 N -1.55 0.70 -0.04 3.41 1.35 -1.22 -3.25 112.91 112.31 2b95 h THR 35 Ca 0.00 -1.95 -0.20 0.00 -0.55 0.00 0.00 66.41 63.71 2b95 h THR 35 Cb 0.00 2.32 -0.00 0.00 -1.73 0.00 0.00 68.15 68.73 2b95 h THR 35 CO 0.00 0.39 -0.81 -0.33 -0.25 0.00 0.00 175.52 174.52 2b95 h GLU 36 N 0.00 0.35 0.00 4.72 5.08 -1.92 -3.47 114.58 119.33 2b95 h GLU 36 Ca -0.00 -0.32 0.00 0.00 -1.00 0.00 0.00 59.36 58.03 2b95 h GLU 36 Cb 1.29 0.08 0.00 0.00 0.50 0.00 0.00 28.75 30.62 2b95 h GLU 36 CO 0.05 0.99 0.00 0.41 -1.00 0.00 0.00 179.01 179.46 2b95 n GLY 37 N 0.71 1.24 3.71 -3.84 0.00 -1.23 -5.12 105.19 100.66 2b95 n GLY 37 Ca -0.05 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.62 2b95 n GLY 37 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2b95 s ILE 38 N -1.72 5.11 0.39 -0.61 1.01 -1.26 -4.80 121.20 119.32 2b95 s ILE 38 Ca 0.00 0.08 -0.26 0.00 0.00 0.00 0.00 60.65 60.47 2b95 s ILE 38 Cb 0.00 -3.30 -0.09 0.00 0.01 0.00 0.00 42.46 39.09 2b95 s ILE 38 CO 0.00 0.48 1.19 -2.16 0.00 0.00 0.00 174.94 174.45 2b95 s PRO 39 N 0.13 4.11 -0.01 2.79 0.04 -1.26 -0.85 135.00 139.95 2b95 s PRO 39 Ca 0.07 1.91 0.00 0.00 0.04 0.00 0.00 61.00 63.03 2b95 s PRO 39 Cb -0.12 -2.76 -0.01 0.00 0.04 0.00 0.00 34.50 31.66 2b95 s PRO 39 CO -0.00 -0.30 -0.00 0.44 0.04 0.00 0.00 177.00 177.18 2b95 n ILE 40 N 0.22 0.06 -3.73 0.56 -5.35 0.82 -4.89 119.36 107.05 2b95 n ILE 40 Ca 0.03 -0.03 -0.16 0.00 -0.27 0.00 0.00 62.75 62.33 2b95 n ILE 40 Cb 0.46 -0.78 -0.16 0.00 -1.74 0.00 0.00 39.64 37.42 2b95 n ILE 40 CO 0.00 0.00 0.00 -0.54 -1.76 0.00 0.00 176.55 174.25 2b95 s LYS 41 N -2.02 0.00 -0.30 6.28 1.02 -1.19 -5.02 119.74 118.52 2b95 s LYS 41 Ca -0.01 0.33 -0.10 0.00 0.02 0.00 0.00 55.97 56.22 2b95 s LYS 41 Cb 0.00 -0.28 0.15 0.00 -0.52 0.00 0.00 37.83 37.19 2b95 s LYS 41 CO 0.03 -0.22 0.75 0.45 -0.92 0.00 0.00 175.35 175.45 2b95 s SER 42 N 1.47 -1.01 0.00 2.83 0.15 -1.26 -0.02 113.70 115.86 2b95 s SER 42 Ca -0.05 1.17 0.27 0.00 0.70 0.00 0.00 55.95 58.04 2b95 s SER 42 Cb -0.12 2.06 0.92 0.00 -1.71 0.00 0.00 66.02 67.17 2b95 s SER 42 CO -0.04 -0.19 1.67 0.35 1.20 0.00 0.00 173.24 176.22 2b95 n THR 43 N 5.33 0.00 -0.63 6.45 -2.24 -1.23 -4.90 114.28 117.07 2b95 n THR 43 Ca -0.09 -0.12 0.00 0.00 -2.27 0.00 0.00 64.05 61.57 2b95 n THR 43 Cb 0.51 0.26 0.00 0.00 -2.10 0.00 0.00 70.33 69.00 2b95 n THR 43 CO 0.00 0.00 0.00 0.80 -0.57 0.00 0.00 175.07 175.30 2b95 n MET 44 N -0.67 -0.24 -1.26 -0.78 1.56 -1.26 -5.01 117.12 109.46 2b95 n MET 44 Ca 0.13 0.00 -0.29 0.00 -0.27 0.00 0.00 57.70 57.27 2b95 n MET 44 Cb 0.33 0.00 0.14 0.00 2.15 0.00 0.00 33.22 35.84 2b95 n MET 44 CO 0.00 0.00 0.00 0.34 -0.73 0.00 0.00 175.97 175.58 2b95 s ASP 45 N -1.24 3.34 0.01 6.12 -1.08 -1.26 -4.85 116.67 117.71 2b95 s ASP 45 Ca 0.00 1.34 -0.26 0.00 -0.52 0.00 0.00 52.55 53.11 2b95 s ASP 45 Cb 0.00 -2.02 -0.16 0.00 -1.46 0.00 0.00 42.92 39.28 2b95 s ASP 45 CO 0.00 -2.70 1.18 -1.13 0.52 0.00 0.00 175.17 173.04 2b95 h ASN 46 N -1.59 -0.61 0.73 -0.34 -0.00 -1.96 -1.50 115.58 110.32 2b95 h ASN 46 Ca -0.51 -0.05 -0.05 0.00 -0.00 0.00 0.00 56.30 55.69 2b95 h ASN 46 Cb 1.30 0.16 -0.01 0.00 -0.00 0.00 0.00 38.32 39.77 2b95 h ASN 46 CO 0.56 -0.25 -0.24 1.55 -0.00 0.00 0.00 177.43 179.05 2b95 h PRO 47 N -1.02 0.00 -0.06 6.67 0.13 -2.00 -2.86 132.00 132.86 2b95 h PRO 47 Ca -0.07 0.00 -0.22 0.00 -0.87 0.00 0.00 66.00 64.83 2b95 h PRO 47 Cb 0.63 0.00 0.01 0.00 0.13 0.00 0.00 31.00 31.76 2b95 h PRO 47 CO 0.12 0.24 -0.86 1.15 -0.23 0.00 0.00 178.00 178.42 2b95 h THR 48 N 0.00 1.34 -0.07 1.56 2.02 -1.93 -2.94 112.91 112.88 2b95 h THR 48 Ca -0.00 -2.20 -0.02 0.00 0.77 0.00 0.00 66.41 64.96 2b95 h THR 48 Cb 0.68 2.21 -0.00 0.00 -1.74 0.00 0.00 68.15 69.30 2b95 h THR 48 CO 0.03 0.67 -0.05 0.74 0.37 0.00 0.00 175.52 177.29 2b95 h THR 49 N 0.36 1.34 -0.37 3.16 2.02 -1.14 -2.30 112.91 115.98 2b95 h THR 49 Ca -0.07 -1.11 0.06 0.00 0.77 0.00 0.00 66.41 66.06 2b95 h THR 49 Cb 1.48 1.95 -0.05 0.00 -1.74 0.00 0.00 68.15 69.79 2b95 h THR 49 CO 0.16 0.31 0.05 0.74 0.37 0.00 0.00 175.52 177.15 2b95 h THR 50 N -0.25 0.78 0.27 3.16 2.02 -1.60 0.25 112.91 117.54 2b95 h THR 50 Ca 0.01 -0.06 -0.01 0.00 0.77 0.00 0.00 66.41 67.13 2b95 h THR 50 Cb 0.51 0.60 -0.00 0.00 -1.74 0.00 0.00 68.15 67.52 2b95 h THR 50 CO 0.01 0.03 -0.15 -0.61 0.37 0.00 0.00 175.52 175.17 2b95 h GLN 51 N 0.16 -0.39 -0.63 6.66 4.15 -1.54 0.24 115.11 123.76 2b95 h GLN 51 Ca 0.18 0.03 0.04 0.00 0.77 0.00 0.00 58.65 59.67 2b95 h GLN 51 Cb 0.23 0.09 -0.05 0.00 0.21 0.00 0.00 27.48 27.96 2b95 h GLN 51 CO -0.26 -0.26 0.37 1.88 -1.93 0.00 0.00 178.83 178.63 2b95 h TYR 52 N -0.40 0.68 0.00 3.99 -1.99 -1.08 -0.34 116.97 117.83 2b95 h TYR 52 Ca -0.03 0.02 -0.07 0.00 2.00 0.00 0.00 58.73 60.66 2b95 h TYR 52 Cb 0.32 -0.22 -0.01 0.00 2.00 0.00 0.00 36.73 38.83 2b95 h TYR 52 CO -0.08 0.36 -0.31 0.00 -0.00 0.00 0.00 178.16 178.14 2b95 h ALA 53 N 1.30 1.25 0.00 3.88 0.00 -0.29 0.26 119.26 125.66 2b95 h ALA 53 Ca 0.26 -0.28 -0.16 0.00 0.00 0.00 0.00 54.91 54.73 2b95 h ALA 53 Cb 0.09 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 2b95 h ALA 53 CO -0.13 0.39 -0.76 0.77 0.00 0.00 0.00 179.25 179.52 2b95 h SER 54 N 0.00 0.00 0.37 0.00 0.02 0.69 -3.21 113.55 111.42 2b95 h SER 54 Ca -0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 2b95 h SER 54 Cb 0.65 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.19 2b95 h SER 54 CO 0.04 0.76 -1.27 0.00 -1.14 0.00 0.00 176.83 175.22 2b95 n LEU 55 N -3.47 0.52 0.25 5.07 -0.00 -0.26 -4.14 117.00 114.97 2b95 n LEU 55 Ca -0.00 -0.00 -0.10 0.00 -0.00 0.00 0.00 56.01 55.91 2b95 n LEU 55 Cb 0.78 -0.06 -0.05 0.00 -0.00 0.00 0.00 43.42 44.09 2b95 n LEU 55 CO 0.44 0.01 0.33 0.24 -0.00 0.00 0.00 177.39 178.41 2b95 h MET 56 N 0.00 -0.65 -0.92 1.47 2.86 -0.49 0.25 114.93 117.44 2b95 h MET 56 Ca 0.00 0.04 0.20 0.00 -2.06 0.00 0.00 59.70 57.89 2b95 h MET 56 Cb 0.82 0.15 -0.07 0.00 0.06 0.00 0.00 31.60 32.56 2b95 h MET 56 CO 0.00 -0.43 0.60 1.25 1.06 0.00 0.00 176.91 179.39 2b95 h HIS 57 N -0.98 0.61 0.03 -0.22 -0.00 -1.77 0.12 115.15 112.94 2b95 h HIS 57 Ca -0.07 0.02 -0.23 0.00 -0.00 0.00 0.00 60.37 60.09 2b95 h HIS 57 Cb 0.52 -0.18 -0.00 0.00 -0.00 0.00 0.00 27.41 27.74 2b95 h HIS 57 CO 0.03 0.15 -0.99 1.03 -0.00 0.00 0.00 177.93 178.15 2b95 h SER 58 N 0.45 0.38 0.14 3.26 0.87 -1.71 -2.76 113.55 114.19 2b95 h SER 58 Ca 0.49 -0.34 0.02 0.00 -1.23 0.00 0.00 61.79 60.73 2b95 h SER 58 Cb 1.15 -0.12 -0.04 0.00 -0.44 0.00 0.00 62.40 62.95 2b95 h SER 58 CO -0.20 1.17 -0.39 0.15 -0.53 0.00 0.00 176.83 177.02 2b95 h PHE 59 N 0.14 -1.09 -0.08 2.24 3.57 0.22 0.02 116.94 121.96 2b95 h PHE 59 Ca -0.08 0.03 -0.09 0.00 3.53 0.00 0.00 57.97 61.35 2b95 h PHE 59 Cb 1.65 0.46 -0.01 0.00 2.79 0.00 0.00 35.95 40.84 2b95 h PHE 59 CO 0.05 -0.50 -0.38 0.82 -2.23 0.00 0.00 178.31 176.07 2b95 h ILE 60 N -0.64 1.29 -0.33 1.41 2.04 -1.60 -2.57 117.51 117.11 2b95 h ILE 60 Ca 0.02 -1.41 -0.03 0.00 1.00 0.00 0.00 64.86 64.44 2b95 h ILE 60 Cb 0.66 1.66 -0.02 0.00 -0.74 0.00 0.00 36.82 38.38 2b95 h ILE 60 CO -0.22 0.42 0.08 -0.07 0.00 0.00 0.00 178.15 178.36 2b95 h LEU 61 N 0.14 0.43 0.05 1.44 4.07 -1.07 0.25 115.31 120.61 2b95 h LEU 61 Ca 0.01 -0.05 -0.00 0.00 0.08 0.00 0.00 57.88 57.92 2b95 h LEU 61 Cb 0.74 -0.11 0.00 0.00 1.08 0.00 0.00 40.66 42.37 2b95 h LEU 61 CO 0.06 0.44 -0.02 0.11 -1.08 0.00 0.00 178.44 177.95 2b95 h LYS 62 N 0.47 -0.06 0.30 1.13 6.56 -0.73 -2.89 116.57 121.35 2b95 h LYS 62 Ca 0.11 0.00 -0.01 0.00 -1.06 0.00 0.00 60.65 59.69 2b95 h LYS 62 Cb 0.19 0.01 0.00 0.00 -0.57 0.00 0.00 32.23 31.86 2b95 h LYS 62 CO -0.00 0.54 -0.15 0.00 -2.06 0.00 0.00 179.45 177.79 2b95 h ALA 63 N -0.23 -0.41 -0.69 3.86 0.00 -1.39 -2.31 119.26 118.10 2b95 h ALA 63 Ca -0.01 -0.09 0.12 0.00 0.00 0.00 0.00 54.91 54.93 2b95 h ALA 63 Cb 0.63 0.16 -0.09 0.00 0.00 0.00 0.00 17.79 18.49 2b95 h ALA 63 CO 0.01 -0.72 0.25 -0.09 0.00 0.00 0.00 179.25 178.70 2b95 h ARG 64 N -0.42 0.39 0.00 0.00 2.43 -0.66 0.33 114.38 116.45 2b95 h ARG 64 Ca -0.04 -0.02 -0.01 0.00 -0.81 0.00 0.00 59.98 59.10 2b95 h ARG 64 Cb 0.32 -0.09 -0.00 0.00 -0.42 0.00 0.00 29.97 29.78 2b95 h ARG 64 CO 0.07 0.26 -0.04 1.03 -1.51 0.00 0.00 179.97 179.78 2b95 h SER 65 N 0.41 0.00 0.45 -3.80 0.87 -1.28 -2.27 113.55 107.93 2b95 h SER 65 Ca 0.37 0.00 -0.31 0.00 -1.23 0.00 0.00 61.79 60.62 2b95 h SER 65 Cb 0.53 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.49 2b95 h SER 65 CO -0.38 0.04 -1.48 0.74 -0.53 0.00 0.00 176.83 175.22 2b95 h THR 66 N 0.00 1.22 -0.93 2.23 2.02 -0.09 -3.32 112.91 114.04 2b95 h THR 66 Ca -0.00 -2.82 0.17 0.00 0.77 0.00 0.00 66.41 64.53 2b95 h THR 66 Cb 0.07 2.83 -0.08 0.00 -1.74 0.00 0.00 68.15 69.22 2b95 h THR 66 CO 0.00 0.84 0.60 0.58 0.37 0.00 0.00 175.52 177.91 2b95 h VAL 67 N 0.08 0.76 -0.26 3.16 2.07 0.09 0.23 116.25 122.39 2b95 h VAL 67 Ca -0.23 -0.22 0.07 0.00 0.82 0.00 0.00 66.70 67.14 2b95 h VAL 67 Cb 2.03 0.06 -0.01 0.00 -1.52 0.00 0.00 31.29 31.85 2b95 h VAL 67 CO 0.18 0.12 0.27 0.03 0.02 0.00 0.00 177.57 178.19 2b95 h ARG 68 N 0.65 0.00 0.02 1.57 3.08 -1.63 0.10 114.38 118.17 2b95 h ARG 68 Ca 0.49 0.00 -0.22 0.00 0.07 0.00 0.00 59.98 60.32 2b95 h ARG 68 Cb 0.88 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.92 2b95 h ARG 68 CO -0.24 0.00 -0.96 0.22 -1.07 0.00 0.00 179.97 177.92 2b95 h ASP 69 N 0.00 0.31 -0.61 7.04 3.58 -0.73 -3.28 116.42 122.72 2b95 h ASP 69 Ca 0.12 -0.27 0.00 0.00 0.42 0.00 0.00 57.03 57.31 2b95 h ASP 69 Cb 0.67 -0.10 -0.03 0.00 1.72 0.00 0.00 39.33 41.59 2b95 h ASP 69 CO -0.00 1.10 0.40 0.40 -2.88 0.00 0.00 179.24 178.26 2b95 h ILE 70 N 0.11 1.16 -3.14 2.25 2.04 -0.78 -3.46 117.51 115.70 2b95 h ILE 70 Ca -0.06 -0.31 -0.03 0.00 1.00 0.00 0.00 64.86 65.46 2b95 h ILE 70 Cb 1.62 0.27 -0.12 0.00 -0.74 0.00 0.00 36.82 37.85 2b95 h ILE 70 CO 0.15 0.16 0.11 -1.81 0.00 0.00 0.00 178.15 176.76 2b95 s ASP 71 N -5.77 -0.44 0.02 1.72 1.01 -1.15 -5.07 116.67 106.99 2b95 s ASP 71 Ca -0.13 -0.14 -0.22 0.00 0.71 0.00 0.00 52.55 52.77 2b95 s ASP 71 Cb 0.13 0.56 -0.16 0.00 1.01 0.00 0.00 42.92 44.47 2b95 s ASP 71 CO 0.76 -0.95 1.33 1.55 0.21 0.00 0.00 175.17 178.07 2b95 h PRO 72 N 2.12 0.25 -3.87 8.23 0.13 -1.89 -3.40 132.00 133.57 2b95 h PRO 72 Ca -0.33 -0.13 -0.69 0.00 -0.87 0.00 0.00 66.00 63.98 2b95 h PRO 72 Cb 1.29 0.00 -0.36 0.00 0.13 0.00 0.00 31.00 32.07 2b95 h PRO 72 CO 0.40 0.66 -0.45 -0.65 -0.23 0.00 0.00 178.00 177.73 2b95 s GLN 73 N -4.31 2.32 0.16 0.86 -0.21 -1.26 -5.03 119.66 112.19 2b95 s GLN 73 Ca -0.15 -2.31 -0.18 0.00 0.02 0.00 0.00 55.36 52.75 2b95 s GLN 73 Cb 0.04 -3.64 0.04 0.00 1.00 0.00 0.00 33.01 30.45 2b95 s GLN 73 CO 0.73 -1.13 0.48 -0.80 -2.12 0.00 0.00 175.29 172.45 2b95 s ASN 74 N 0.96 -0.30 -0.30 5.90 -0.87 -1.26 -5.16 114.94 113.91 2b95 s ASN 74 Ca 0.14 -0.33 -0.08 0.00 -1.57 0.00 0.00 52.86 51.02 2b95 s ASN 74 Cb -0.21 0.54 0.15 0.00 -0.02 0.00 0.00 41.25 41.70 2b95 s ASN 74 CO -0.03 -0.95 0.66 -0.62 -2.57 0.00 0.00 177.10 173.59 2b95 s ASP 75 N -2.82 -1.17 0.78 -1.22 -1.08 -1.26 -4.93 116.67 104.97 2b95 s ASP 75 Ca 0.05 1.36 -0.15 0.00 -0.52 0.00 0.00 52.55 53.28 2b95 s ASP 75 Cb 0.00 2.23 -0.01 0.00 -1.46 0.00 0.00 42.92 43.68 2b95 s ASP 75 CO -0.09 -0.22 0.56 -0.11 0.52 0.00 0.00 175.17 175.83 2b95 n LEU 76 N 5.42 0.95 -0.06 -1.34 -0.00 -1.26 -4.97 117.00 115.74 2b95 n LEU 76 Ca -0.09 0.54 -0.11 0.00 -0.00 0.00 0.00 56.01 56.35 2b95 n LEU 76 Cb 0.50 -1.24 -0.05 0.00 -0.00 0.00 0.00 43.42 42.63 2b95 n LEU 76 CO -0.02 -3.09 -0.91 0.35 -0.00 0.00 0.00 177.39 173.72 2b95 n THR 77 N -2.71 0.68 -3.61 1.96 -2.24 -1.26 -4.94 114.28 102.17 2b95 n THR 77 Ca 0.10 -0.22 -0.15 0.00 -2.27 0.00 0.00 64.05 61.50 2b95 n THR 77 Cb 0.51 -1.26 -0.07 0.00 -2.10 0.00 0.00 70.33 67.41 2b95 n THR 77 CO 0.00 0.00 0.00 0.72 -0.57 0.00 0.00 175.07 175.22 2b95 s PHE 78 N -2.23 -0.68 -0.44 4.78 -0.12 -1.26 -4.47 117.98 113.55 2b95 s PHE 78 Ca -0.17 1.50 -0.07 0.00 -0.05 0.00 0.00 56.93 58.15 2b95 s PHE 78 Cb 0.05 0.30 0.11 0.00 -0.63 0.00 0.00 43.02 42.85 2b95 s PHE 78 CO 0.25 -0.44 0.28 -0.51 -0.05 0.00 0.00 175.22 174.74 2b95 s LEU 79 N -0.24 5.44 -0.32 -1.99 1.02 0.16 -4.99 118.68 117.76 2b95 s LEU 79 Ca -0.04 -1.90 -0.16 0.00 0.02 0.00 0.00 54.13 52.04 2b95 s LEU 79 Cb -0.03 -1.93 -0.02 0.00 0.02 0.00 0.00 46.19 44.23 2b95 s LEU 79 CO 0.04 -0.61 0.41 -0.13 0.02 0.00 0.00 176.35 176.08 2b95 s ARG 80 N 1.28 3.75 -0.44 1.70 0.52 -1.26 -1.31 118.95 123.19 2b95 s ARG 80 Ca 0.06 -0.17 0.02 0.00 -0.52 0.00 0.00 55.73 55.13 2b95 s ARG 80 Cb -0.24 -3.75 0.13 0.00 0.52 0.00 0.00 34.95 31.61 2b95 s ARG 80 CO -0.02 -0.47 0.23 0.96 0.02 0.00 0.00 175.30 176.02 2b95 s ILE 81 N 2.15 1.55 -0.15 1.52 -4.36 -0.32 -5.02 121.20 116.56 2b95 s ILE 81 Ca 0.15 -2.58 -0.29 0.00 -0.26 0.00 0.00 60.65 57.66 2b95 s ILE 81 Cb -0.16 -2.09 -0.02 0.00 1.25 0.00 0.00 42.46 41.44 2b95 s ILE 81 CO 0.11 -0.86 1.39 -0.13 0.24 0.00 0.00 174.94 175.69 2b95 s ARG 82 N 0.35 4.17 0.63 0.37 0.52 -1.26 -2.95 118.95 120.78 2b95 s ARG 82 Ca 0.17 1.77 0.05 0.00 -0.52 0.00 0.00 55.73 57.20 2b95 s ARG 82 Cb -0.24 -3.85 0.10 0.00 0.52 0.00 0.00 34.95 31.48 2b95 s ARG 82 CO -0.01 -0.81 0.86 -1.12 0.02 0.00 0.00 175.30 174.24 2b95 s SER 83 N 2.54 4.82 0.24 0.23 0.01 -0.28 -4.95 113.70 116.32 2b95 s SER 83 Ca 0.61 -0.64 0.15 0.00 1.31 0.00 0.00 55.95 57.37 2b95 s SER 83 Cb -0.24 0.14 0.02 0.00 0.21 0.00 0.00 66.02 66.15 2b95 s SER 83 CO 0.20 -1.53 1.36 0.11 0.41 0.00 0.00 173.24 173.79 2b95 h LYS 84 N -0.08 0.00 0.01 12.44 1.57 -2.03 -3.29 116.57 125.18 2b95 h LYS 84 Ca -0.33 0.00 -0.27 0.00 -1.87 0.00 0.00 60.65 58.18 2b95 h LYS 84 Cb 1.28 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 33.55 2b95 h LYS 84 CO 0.41 0.51 -1.53 0.87 -0.57 0.00 0.00 179.45 179.14 2b95 h LYS 85 N 0.00 0.02 -1.08 3.15 1.57 -2.00 -3.50 116.57 114.74 2b95 h LYS 85 Ca -0.02 -0.03 0.37 0.00 -1.87 0.00 0.00 60.65 59.10 2b95 h LYS 85 Cb 1.44 0.01 -0.15 0.00 0.08 0.00 0.00 32.23 33.60 2b95 h LYS 85 CO 0.07 0.67 0.97 0.54 -0.57 0.00 0.00 179.45 181.13 2b95 s ASN 86 N -6.32 -0.01 -0.20 0.86 2.20 -1.24 -4.89 114.94 105.34 2b95 s ASN 86 Ca -0.04 -0.02 -0.20 0.00 -0.94 0.00 0.00 52.86 51.66 2b95 s ASN 86 Cb 0.08 0.03 -0.03 0.00 -2.00 0.00 0.00 41.25 39.33 2b95 s ASN 86 CO 0.82 -0.05 0.61 -0.70 -2.94 0.00 0.00 177.10 174.84 2b95 s GLU 87 N -2.07 4.21 -0.05 3.55 2.12 0.84 -1.12 118.70 126.17 2b95 s GLU 87 Ca 0.14 0.58 0.04 0.00 0.36 0.00 0.00 54.97 56.09 2b95 s GLU 87 Cb 0.05 -3.58 -0.00 0.00 0.26 0.00 0.00 34.13 30.86 2b95 s GLU 87 CO -0.05 -0.22 -0.19 0.42 -0.54 0.00 0.00 175.26 174.68 2b95 s ILE 88 N 1.86 1.56 0.02 -3.70 1.01 -1.15 -2.14 121.20 118.67 2b95 s ILE 88 Ca 0.28 -0.78 0.02 0.00 0.00 0.00 0.00 60.65 60.16 2b95 s ILE 88 Cb -0.16 -1.34 -0.02 0.00 0.01 0.00 0.00 42.46 40.95 2b95 s ILE 88 CO 0.10 0.45 -0.06 0.00 0.00 0.00 0.00 174.94 175.43 2b95 s MET 89 N 0.08 0.43 -0.10 2.79 0.23 -1.13 -1.18 119.30 120.41 2b95 s MET 89 Ca -0.06 -0.51 -0.08 0.00 -1.03 0.00 0.00 55.69 54.01 2b95 s MET 89 Cb -0.13 -0.25 0.03 0.00 -1.53 0.00 0.00 34.83 32.95 2b95 s MET 89 CO 0.03 0.05 0.26 0.08 -2.03 0.00 0.00 175.02 173.41 2b95 s VAL 90 N -0.91 -0.01 0.03 5.16 1.01 -0.43 -2.30 120.40 122.95 2b95 s VAL 90 Ca -0.06 0.05 0.00 0.00 0.00 0.00 0.00 61.98 61.97 2b95 s VAL 90 Cb -0.07 -0.38 -0.02 0.00 0.00 0.00 0.00 36.38 35.91 2b95 s VAL 90 CO 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 175.10 175.08 2b95 s ALA 91 N 0.54 0.27 -0.61 5.51 0.00 -1.22 -0.66 121.76 125.58 2b95 s ALA 91 Ca -0.03 -0.75 -0.27 0.00 0.00 0.00 0.00 51.96 50.92 2b95 s ALA 91 Cb -0.05 0.16 -0.02 0.00 0.00 0.00 0.00 23.12 23.21 2b95 s ALA 91 CO -0.03 -0.19 1.86 -1.25 0.00 0.00 0.00 175.76 176.16 2b95 s PRO 92 N -2.00 2.63 0.00 0.00 0.04 -1.26 -3.47 135.00 130.93 2b95 s PRO 92 Ca -0.10 0.62 0.00 0.00 0.04 0.00 0.00 61.00 61.55 2b95 s PRO 92 Cb -0.06 -4.39 0.00 0.00 0.04 0.00 0.00 34.50 30.09 2b95 s PRO 92 CO -0.03 -2.73 0.00 -3.47 0.04 0.00 0.00 177.00 170.82 2b95 n ASP 93 N 12.74 -0.55 -0.08 6.66 -0.08 0.93 -4.92 116.55 131.24 2b95 n ASP 93 Ca 0.20 -0.52 -0.07 0.00 -1.51 0.00 0.00 54.79 52.89 2b95 n ASP 93 Cb 0.52 0.00 -0.01 0.00 2.34 0.00 0.00 41.12 43.97 2b95 n ASP 93 CO 0.00 0.00 0.00 0.11 0.12 0.00 0.00 177.20 177.43 2b95 h LYS 94 N 0.00 -0.19 0.00 -0.67 1.79 -2.02 -3.36 116.57 112.12 2b95 h LYS 94 Ca 0.00 0.01 0.00 0.00 -2.18 0.00 0.00 60.65 58.48 2b95 h LYS 94 Cb 0.00 0.04 0.00 0.00 -1.58 0.00 0.00 32.23 30.69 2b95 h LYS 94 CO 0.00 -0.12 -0.17 -0.25 -1.08 0.00 0.00 179.45 177.82 2b95 n ASP 95 N -5.38 0.00 -3.55 0.86 9.92 -1.26 -5.11 116.55 112.03 2b95 n ASP 95 Ca 0.01 -1.35 -0.15 0.00 -0.53 0.00 0.00 54.79 52.76 2b95 n ASP 95 Cb 0.29 -0.07 -0.07 0.00 -0.64 0.00 0.00 41.12 40.63 2b95 n ASP 95 CO 0.00 0.00 0.00 -0.72 0.13 0.00 0.00 177.20 176.61 2b95 s TYR 96 N 0.00 1.26 -0.25 1.24 1.13 -1.26 -0.66 117.35 118.81 2b95 s TYR 96 Ca 0.00 -1.39 0.02 0.00 -1.41 0.00 0.00 57.07 54.29 2b95 s TYR 96 Cb 0.00 -0.37 0.05 0.00 -1.10 0.00 0.00 41.96 40.54 2b95 s TYR 96 CO 0.00 -0.93 -0.11 -0.06 -2.51 0.00 0.00 175.55 171.94 2b95 s PHE 97 N -3.50 3.18 0.14 -3.49 0.08 0.94 -0.05 117.98 115.27 2b95 s PHE 97 Ca 0.35 -2.11 -0.24 0.00 0.12 0.00 0.00 56.93 55.06 2b95 s PHE 97 Cb 0.02 -1.96 -0.08 0.00 -0.57 0.00 0.00 43.02 40.43 2b95 s PHE 97 CO 0.20 -0.85 0.72 -1.17 -0.10 0.00 0.00 175.22 174.03 2b95 s LEU 98 N 1.17 4.57 -0.12 -0.37 0.20 -1.23 -2.91 118.68 119.99 2b95 s LEU 98 Ca -0.06 1.55 -0.01 0.00 0.69 0.00 0.00 54.13 56.30 2b95 s LEU 98 Cb -0.19 -3.20 0.03 0.00 -0.43 0.00 0.00 46.19 42.40 2b95 s LEU 98 CO -0.06 0.22 -0.04 -0.63 -0.29 0.00 0.00 176.35 175.56 2b95 s ILE 99 N -1.15 0.83 -0.29 6.68 1.09 -0.60 -3.44 121.20 124.31 2b95 s ILE 99 Ca 0.34 -0.29 -0.04 0.00 -1.10 0.00 0.00 60.65 59.56 2b95 s ILE 99 Cb -0.22 -0.97 0.03 0.00 -1.06 0.00 0.00 42.46 40.24 2b95 s ILE 99 CO 0.24 0.22 0.03 -0.69 -0.10 0.00 0.00 174.94 174.65 2b95 s VAL 100 N 1.77 3.42 -0.14 2.92 1.01 -0.97 -2.22 120.40 126.18 2b95 s VAL 100 Ca 0.03 -1.03 -0.01 0.00 0.00 0.00 0.00 61.98 60.97 2b95 s VAL 100 Cb -0.14 -2.84 -0.02 0.00 0.00 0.00 0.00 36.38 33.39 2b95 s VAL 100 CO -0.07 0.01 -0.10 -0.63 0.00 0.00 0.00 175.10 174.31 2b95 s ILE 101 N 1.38 3.27 0.19 2.22 1.01 -1.01 -2.83 121.20 125.43 2b95 s ILE 101 Ca -0.01 -0.58 -0.23 0.00 0.00 0.00 0.00 60.65 59.84 2b95 s ILE 101 Cb -0.18 -2.40 0.07 0.00 0.01 0.00 0.00 42.46 39.96 2b95 s ILE 101 CO -0.00 0.51 0.98 0.00 0.00 0.00 0.00 174.94 176.43 2b95 s GLN 102 N 0.46 1.36 0.97 2.79 -2.07 -0.91 -0.10 119.66 122.16 2b95 s GLN 102 Ca -0.08 -0.83 -0.13 0.00 -1.82 0.00 0.00 55.36 52.50 2b95 s GLN 102 Cb -0.15 0.41 0.04 0.00 -1.09 0.00 0.00 33.01 32.22 2b95 s GLN 102 CO 0.04 -0.63 0.33 0.09 -1.32 0.00 0.00 175.29 173.80 2b95 n ASN 103 N -0.91 -2.24 -4.77 12.60 3.02 -0.57 -0.11 115.26 122.28 2b95 n ASN 103 Ca -0.05 0.28 -0.35 0.00 -0.03 0.00 0.00 54.58 54.43 2b95 n ASN 103 Cb 0.60 -1.17 0.00 0.00 -0.61 0.00 0.00 39.78 38.60 2b95 n ASN 103 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 2b95 s PRO 104 N -3.57 3.42 -0.11 3.52 0.04 -1.26 -4.20 135.00 132.83 2b95 s PRO 104 Ca 0.56 1.63 0.03 0.00 0.04 0.00 0.00 61.00 63.26 2b95 s PRO 104 Cb -0.20 -2.06 -0.09 0.00 0.04 0.00 0.00 34.50 32.19 2b95 s PRO 104 CO 0.68 -0.80 -0.07 0.25 0.04 0.00 0.00 177.00 177.10 2b95 n THR 105 N -1.18 0.67 0.75 1.26 -2.24 -1.26 -5.01 114.28 107.27 2b95 n THR 105 Ca 0.11 -0.29 0.06 0.00 -2.27 0.00 0.00 64.05 61.66 2b95 n THR 105 Cb 0.51 -0.88 0.35 0.00 -2.10 0.00 0.00 70.33 68.21 2b95 n THR 105 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71