#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1bu4 h ASP 3 N 4.49 0.84 -3.70 0.00 3.32 -1.18 -3.44 116.42 116.75 1bu4 h ASP 3 Ca -0.47 -0.66 -0.48 0.00 0.02 0.00 0.00 57.03 55.44 1bu4 h ASP 3 Cb 1.21 -0.25 -0.32 0.00 0.22 0.00 0.00 39.33 40.19 1bu4 h ASP 3 CO 0.67 1.37 -0.81 -0.31 -1.72 0.00 0.00 179.24 178.44 1bu4 s TYR 4 N -3.63 1.27 -0.25 4.55 2.02 -0.54 -4.94 117.35 115.83 1bu4 s TYR 4 Ca -0.11 -0.38 0.00 0.00 -0.37 0.00 0.00 57.07 56.21 1bu4 s TYR 4 Cb 0.07 -0.91 0.04 0.00 -0.40 0.00 0.00 41.96 40.77 1bu4 s TYR 4 CO 0.88 -0.17 -0.08 0.99 -1.57 0.00 0.00 175.55 175.60 1bu4 s THR 5 N 0.33 2.59 -0.67 -0.71 2.01 0.14 -1.05 115.64 118.28 1bu4 s THR 5 Ca -0.07 -1.25 -0.07 0.00 0.31 0.00 0.00 61.69 60.61 1bu4 s THR 5 Cb -0.12 -2.37 0.17 0.00 0.01 0.00 0.00 72.50 70.19 1bu4 s THR 5 CO 0.02 0.12 0.53 0.00 -0.69 0.00 0.00 174.62 174.60 1bu4 n GLY 7 N 3.77 2.91 0.78 0.00 0.00 -1.26 -1.40 105.19 109.99 1bu4 n GLY 7 Ca 0.08 -0.05 0.09 0.00 0.00 0.00 0.00 46.02 46.14 1bu4 n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1bu4 n SER 8 N 9.59 2.69 -4.75 1.61 3.41 -1.26 -4.95 113.62 119.96 1bu4 n SER 8 Ca 0.00 -1.80 -0.40 0.00 -0.26 0.00 0.00 58.87 56.41 1bu4 n SER 8 Cb 0.00 -0.06 -0.05 0.00 -0.26 0.00 0.00 64.21 63.83 1bu4 n SER 8 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 1bu4 s ASN 9 N -1.44 7.25 -0.18 4.04 0.01 -0.50 -5.05 114.94 119.07 1bu4 s ASN 9 Ca 0.24 1.49 -0.01 0.00 -0.71 0.00 0.00 52.86 53.87 1bu4 s ASN 9 Cb 0.16 -2.48 0.00 0.00 0.41 0.00 0.00 41.25 39.35 1bu4 s ASN 9 CO 0.23 0.04 -0.13 0.00 -1.51 0.00 0.00 177.10 175.74 1bu4 s TYR 11 N 1.13 2.28 0.58 0.00 2.02 -0.21 -5.01 117.35 118.13 1bu4 s TYR 11 Ca 0.01 -0.41 0.03 0.00 -0.37 0.00 0.00 57.07 56.32 1bu4 s TYR 11 Cb -0.14 -1.39 0.06 0.00 -0.40 0.00 0.00 41.96 40.09 1bu4 s TYR 11 CO -0.04 0.09 0.80 -1.54 -1.57 0.00 0.00 175.55 173.29 1bu4 s SER 12 N -1.10 5.07 0.29 2.29 1.04 -1.26 -0.58 113.70 119.46 1bu4 s SER 12 Ca 0.11 -0.26 -0.03 0.00 0.48 0.00 0.00 55.95 56.25 1bu4 s SER 12 Cb -0.10 -0.48 0.40 0.00 0.10 0.00 0.00 66.02 65.94 1bu4 s SER 12 CO 0.01 -1.30 1.95 0.28 0.98 0.00 0.00 173.24 175.17 1bu4 h SER 13 N 0.01 0.98 -0.50 7.02 0.02 -1.98 -2.17 113.55 116.94 1bu4 h SER 13 Ca -0.39 -0.04 0.03 0.00 -0.84 0.00 0.00 61.79 60.56 1bu4 h SER 13 Cb 1.29 -0.25 -0.04 0.00 0.14 0.00 0.00 62.40 63.54 1bu4 h SER 13 CO 0.47 0.72 0.28 0.28 -1.14 0.00 0.00 176.83 177.44 1bu4 h SER 14 N 1.15 0.44 -0.60 3.07 0.02 -1.99 0.92 113.55 116.56 1bu4 h SER 14 Ca 0.31 0.01 0.00 0.00 -0.84 0.00 0.00 61.79 61.27 1bu4 h SER 14 Cb -0.11 -0.08 -0.03 0.00 0.14 0.00 0.00 62.40 62.33 1bu4 h SER 14 CO -0.06 0.31 0.39 0.44 -1.14 0.00 0.00 176.83 176.76 1bu4 h ASP 15 N 0.56 0.69 -0.18 3.07 3.32 -1.79 -1.53 116.42 120.55 1bu4 h ASP 15 Ca 0.21 -0.03 -0.02 0.00 0.02 0.00 0.00 57.03 57.21 1bu4 h ASP 15 Cb 0.05 -0.17 -0.01 0.00 0.22 0.00 0.00 39.33 39.42 1bu4 h ASP 15 CO -0.11 0.51 0.05 0.58 -1.72 0.00 0.00 179.24 178.55 1bu4 h VAL 16 N 0.81 1.20 -0.58 -1.35 2.07 -1.10 -1.43 116.25 115.86 1bu4 h VAL 16 Ca 0.22 -0.63 0.02 0.00 0.82 0.00 0.00 66.70 67.12 1bu4 h VAL 16 Cb -0.07 1.27 -0.03 0.00 -1.52 0.00 0.00 31.29 30.93 1bu4 h VAL 16 CO -0.05 0.20 0.37 0.28 0.02 0.00 0.00 177.57 178.39 1bu4 h SER 17 N 0.11 0.61 0.00 0.57 0.02 -0.69 -0.06 113.55 114.11 1bu4 h SER 17 Ca 0.06 -0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.01 1bu4 h SER 17 Cb 0.26 -0.14 -0.01 0.00 0.14 0.00 0.00 62.40 62.66 1bu4 h SER 17 CO 0.00 0.43 -0.03 0.74 -1.14 0.00 0.00 176.83 176.84 1bu4 h THR 18 N 0.73 0.93 -0.11 -2.27 2.02 -1.21 0.08 112.91 113.09 1bu4 h THR 18 Ca 0.23 0.00 -0.00 0.00 0.77 0.00 0.00 66.41 67.41 1bu4 h THR 18 Cb -0.02 0.93 -0.01 0.00 -1.74 0.00 0.00 68.15 67.32 1bu4 h THR 18 CO -0.08 0.00 0.06 0.00 0.37 0.00 0.00 175.52 175.87 1bu4 h ALA 19 N 0.95 0.15 -0.87 6.16 0.00 -0.94 -2.76 119.26 121.94 1bu4 h ALA 19 Ca 0.01 -0.05 0.05 0.00 0.00 0.00 0.00 54.91 54.92 1bu4 h ALA 19 Cb 0.06 -0.05 -0.06 0.00 0.00 0.00 0.00 17.79 17.75 1bu4 h ALA 19 CO -0.02 -0.32 0.55 0.37 0.00 0.00 0.00 179.25 179.83 1bu4 h GLN 20 N 0.09 1.00 -0.83 0.00 4.15 -0.90 -1.99 115.11 116.63 1bu4 h GLN 20 Ca 0.04 -0.06 -0.04 0.00 0.77 0.00 0.00 58.65 59.36 1bu4 h GLN 20 Cb 0.07 -0.22 -0.04 0.00 0.21 0.00 0.00 27.48 27.50 1bu4 h GLN 20 CO -0.01 0.66 0.37 0.00 -1.93 0.00 0.00 178.83 177.93 1bu4 h ALA 21 N 1.39 1.07 -0.40 3.38 0.00 -0.76 0.81 119.26 124.74 1bu4 h ALA 21 Ca 0.36 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 1bu4 h ALA 21 Cb 0.10 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 17.55 1bu4 h ALA 21 CO -0.15 0.66 0.17 0.00 0.00 0.00 0.00 179.25 179.93 1bu4 h ALA 22 N 1.20 0.52 -0.43 0.00 0.00 -1.18 -1.88 119.26 117.49 1bu4 h ALA 22 Ca 0.28 -0.13 -0.09 0.00 0.00 0.00 0.00 54.91 54.97 1bu4 h ALA 22 Cb 0.15 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 1bu4 h ALA 22 CO -0.03 0.10 -0.09 0.78 0.00 0.00 0.00 179.25 180.02 1bu4 h GLY 23 N 0.50 0.88 1.20 0.00 0.00 -1.08 -2.75 103.07 101.82 1bu4 h GLY 23 Ca 0.13 -0.72 -0.06 0.00 0.00 0.00 0.00 47.33 46.68 1bu4 h GLY 23 CO -0.01 0.65 0.14 -1.82 0.00 0.00 0.00 176.54 175.50 1bu4 h TYR 24 N 0.64 1.04 -0.31 5.60 3.20 -0.77 -1.62 116.97 124.75 1bu4 h TYR 24 Ca 0.11 -0.12 0.01 0.00 3.14 0.00 0.00 58.73 61.87 1bu4 h TYR 24 Cb 0.62 -0.30 -0.02 0.00 1.54 0.00 0.00 36.73 38.57 1bu4 h TYR 24 CO 0.05 0.86 0.20 -0.22 -1.64 0.00 0.00 178.16 177.41 1bu4 h LYS 25 N 0.95 0.39 -0.74 1.82 1.63 -1.20 0.48 116.57 119.90 1bu4 h LYS 25 Ca 0.20 -0.02 -0.01 0.00 -0.85 0.00 0.00 60.65 59.97 1bu4 h LYS 25 Cb 0.36 -0.09 -0.04 0.00 -0.60 0.00 0.00 32.23 31.86 1bu4 h LYS 25 CO 0.00 0.26 0.42 -0.07 -3.45 0.00 0.00 179.45 176.61 1bu4 h LEU 26 N 0.40 0.91 -0.02 5.20 3.38 -1.31 -1.71 115.31 122.16 1bu4 h LEU 26 Ca 0.12 -0.09 0.02 0.00 0.09 0.00 0.00 57.88 58.02 1bu4 h LEU 26 Cb -0.03 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.46 1bu4 h LEU 26 CO -0.03 0.73 -0.12 -0.74 0.09 0.00 0.00 178.44 178.37 1bu4 h HIS 27 N 1.02 -0.30 -0.96 1.13 2.76 -0.85 -1.37 115.15 116.57 1bu4 h HIS 27 Ca 0.26 0.01 0.08 0.00 -2.20 0.00 0.00 60.37 58.52 1bu4 h HIS 27 Cb 0.01 0.14 -0.07 0.00 1.55 0.00 0.00 27.41 29.04 1bu4 h HIS 27 CO -0.00 -0.18 0.62 1.49 -1.30 0.00 0.00 177.93 178.56 1bu4 h GLU 28 N -0.19 1.04 -0.00 5.26 4.81 -0.64 -2.74 114.58 122.12 1bu4 h GLU 28 Ca 0.05 -0.06 0.00 0.00 -0.13 0.00 0.00 59.36 59.22 1bu4 h GLU 28 Cb 0.26 -0.23 0.00 0.00 0.63 0.00 0.00 28.75 29.40 1bu4 h GLU 28 CO -0.14 0.69 -0.14 -0.25 -0.73 0.00 0.00 179.01 178.44 1bu4 n ASP 29 N -4.52 0.32 -0.65 1.04 8.00 -0.67 -4.95 116.55 115.13 1bu4 n ASP 29 Ca 0.16 -0.24 -0.06 0.00 0.71 0.00 0.00 54.79 55.36 1bu4 n ASP 29 Cb 0.23 -0.14 -0.01 0.00 -0.02 0.00 0.00 41.12 41.19 1bu4 n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1bu4 n GLY 30 N 1.37 0.21 3.51 0.44 0.00 -0.61 -5.05 105.19 105.06 1bu4 n GLY 30 Ca 0.11 -0.66 -0.25 0.00 0.00 0.00 0.00 46.02 45.22 1bu4 n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1bu4 s GLU 31 N -4.07 1.84 0.22 1.61 2.02 -0.64 -5.05 118.70 114.62 1bu4 s GLU 31 Ca 0.00 -1.52 0.01 0.00 0.02 0.00 0.00 54.97 53.48 1bu4 s GLU 31 Cb 0.00 -1.95 -0.05 0.00 0.10 0.00 0.00 34.13 32.23 1bu4 s GLU 31 CO 0.00 0.38 0.06 0.95 0.02 0.00 0.00 175.26 176.67 1bu4 s THR 32 N -2.05 0.58 0.01 3.63 -4.23 -1.26 -4.37 115.64 107.95 1bu4 s THR 32 Ca 0.26 -1.99 -0.05 0.00 -1.18 0.00 0.00 61.69 58.73 1bu4 s THR 32 Cb -0.07 -2.41 -0.01 0.00 1.34 0.00 0.00 72.50 71.36 1bu4 s THR 32 CO 0.14 -0.20 0.08 0.68 -0.54 0.00 0.00 174.62 174.79 1bu4 s VAL 33 N -3.74 0.09 0.00 2.29 -7.23 0.64 -4.90 120.40 107.55 1bu4 s VAL 33 Ca 0.32 -0.75 0.00 0.00 -1.81 0.00 0.00 61.98 59.74 1bu4 s VAL 33 Cb 0.07 -0.38 0.00 0.00 0.56 0.00 0.00 36.38 36.63 1bu4 s VAL 33 CO 0.09 -0.41 0.00 0.61 -0.31 0.00 0.00 175.10 175.08 1bu4 n GLY 34 N 1.51 -0.27 0.18 2.32 0.00 -1.26 -1.11 105.19 106.57 1bu4 n GLY 34 Ca -0.23 -1.72 0.14 0.00 0.00 0.00 0.00 46.02 44.20 1bu4 n GLY 34 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1bu4 h SER 35 N 0.00 0.00 -0.55 1.61 0.02 -1.99 -2.29 113.55 110.35 1bu4 h SER 35 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1bu4 h SER 35 Cb 0.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.54 1bu4 h SER 35 CO 0.00 0.00 0.00 0.59 -1.14 0.00 0.00 176.83 176.28 1bu4 n ASN 36 N -2.61 3.33 -3.42 3.07 3.02 -1.26 -5.00 115.26 112.38 1bu4 n ASN 36 Ca 0.03 -1.98 -0.14 0.00 -0.03 0.00 0.00 54.58 52.46 1bu4 n ASN 36 Cb 0.34 -0.37 0.01 0.00 -0.61 0.00 0.00 39.78 39.15 1bu4 n ASN 36 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 1bu4 n SER 37 N 1.34 -6.35 -4.85 6.41 7.64 -0.86 -4.87 113.62 112.07 1bu4 n SER 37 Ca 0.21 -0.56 -0.34 0.00 1.01 0.00 0.00 58.87 59.19 1bu4 n SER 37 Cb 0.54 -3.76 -0.06 0.00 -1.01 0.00 0.00 64.21 59.93 1bu4 n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1bu4 s TYR 38 N -3.09 3.55 0.45 1.43 2.02 -0.26 -3.64 117.35 117.81 1bu4 s TYR 38 Ca 0.10 1.04 -0.21 0.00 -0.37 0.00 0.00 57.07 57.63 1bu4 s TYR 38 Cb -0.03 -2.37 -0.10 0.00 -0.40 0.00 0.00 41.96 39.06 1bu4 s TYR 38 CO 0.82 0.36 0.99 -1.25 -1.57 0.00 0.00 175.55 174.90 1bu4 s PRO 39 N -2.23 4.06 0.22 -1.71 0.04 -1.26 -0.26 135.00 133.85 1bu4 s PRO 39 Ca 0.41 1.23 0.00 0.00 0.04 0.00 0.00 61.00 62.69 1bu4 s PRO 39 Cb -0.14 -2.17 -0.05 0.00 0.04 0.00 0.00 34.50 32.19 1bu4 s PRO 39 CO 0.20 -0.19 0.09 -3.38 0.04 0.00 0.00 177.00 173.76 1bu4 s HIS 40 N -2.07 1.33 0.53 0.56 -3.43 -1.14 -4.93 115.29 106.14 1bu4 s HIS 40 Ca 0.64 -1.22 -0.22 0.00 -0.80 0.00 0.00 55.06 53.46 1bu4 s HIS 40 Cb -0.13 -0.74 -0.05 0.00 -1.43 0.00 0.00 32.58 30.23 1bu4 s HIS 40 CO 0.16 -0.42 1.34 1.63 -2.00 0.00 0.00 174.74 175.46 1bu4 n LYS 41 N -0.35 1.72 -3.87 -0.38 5.02 -1.26 -1.55 118.16 117.49 1bu4 n LYS 41 Ca -0.01 0.63 -0.36 0.00 -2.02 0.00 0.00 58.31 56.55 1bu4 n LYS 41 Cb 0.66 -2.55 -0.14 0.00 -0.02 0.00 0.00 35.03 32.98 1bu4 n LYS 41 CO 0.00 0.00 0.00 -0.47 -0.52 0.00 0.00 177.40 176.41 1bu4 s TYR 42 N -1.28 3.12 -0.77 2.13 5.04 -0.23 -4.70 117.35 120.65 1bu4 s TYR 42 Ca 0.70 -1.37 0.26 0.00 -2.44 0.00 0.00 57.07 54.23 1bu4 s TYR 42 Cb -0.42 -2.14 0.92 0.00 0.35 0.00 0.00 41.96 40.66 1bu4 s TYR 42 CO 0.50 -0.68 1.79 0.09 -1.34 0.00 0.00 175.55 175.91 1bu4 n ASN 43 N 4.74 0.57 -3.46 4.32 3.02 -1.26 -4.36 115.26 118.84 1bu4 n ASN 43 Ca -0.15 0.57 -0.18 0.00 -0.03 0.00 0.00 54.58 54.79 1bu4 n ASN 43 Cb 0.47 -0.72 0.09 0.00 -0.61 0.00 0.00 39.78 39.01 1bu4 n ASN 43 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1bu4 n ASN 44 N -2.05 -2.35 0.22 6.41 5.15 -1.26 -4.89 115.26 116.49 1bu4 n ASN 44 Ca 0.05 -0.62 0.06 0.00 -0.60 0.00 0.00 54.58 53.47 1bu4 n ASN 44 Cb 0.37 -5.06 0.51 0.00 -0.53 0.00 0.00 39.78 35.07 1bu4 n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 1bu4 h TYR 45 N -1.96 0.00 0.00 1.20 0.05 -2.00 -1.73 116.97 112.52 1bu4 h TYR 45 Ca -0.59 0.00 -0.06 0.00 0.05 0.00 0.00 58.73 58.13 1bu4 h TYR 45 Cb 1.34 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 39.07 1bu4 h TYR 45 CO 0.45 0.21 -0.29 0.93 -1.05 0.00 0.00 178.16 178.42 1bu4 h GLU 46 N 0.00 0.00 -2.59 4.88 3.07 -1.94 -3.48 114.58 114.52 1bu4 h GLU 46 Ca -0.00 0.00 -0.11 0.00 -0.50 0.00 0.00 59.36 58.75 1bu4 h GLU 46 Cb 0.40 0.00 0.04 0.00 -0.84 0.00 0.00 28.75 28.36 1bu4 h GLU 46 CO 0.03 0.29 -0.20 0.41 -1.40 0.00 0.00 179.01 178.13 1bu4 n GLY 47 N -0.29 0.43 3.76 -3.84 0.00 -0.65 -5.01 105.19 99.58 1bu4 n GLY 47 Ca -0.01 -0.38 -0.36 0.00 0.00 0.00 0.00 46.02 45.26 1bu4 n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1bu4 s PHE 48 N -3.10 2.44 -1.27 1.61 0.08 -1.26 -4.91 117.98 111.58 1bu4 s PHE 48 Ca 0.12 1.50 -0.06 0.00 0.12 0.00 0.00 56.93 58.61 1bu4 s PHE 48 Cb -0.05 -3.50 0.17 0.00 -0.57 0.00 0.00 43.02 39.06 1bu4 s PHE 48 CO 0.21 -2.19 2.11 -0.25 -0.10 0.00 0.00 175.22 175.00 1bu4 n ASP 49 N -1.37 6.96 -4.77 1.36 8.00 -1.26 -5.00 116.55 120.46 1bu4 n ASP 49 Ca 0.12 -3.20 -0.40 0.00 0.71 0.00 0.00 54.79 52.02 1bu4 n ASP 49 Cb 0.49 -1.37 -0.01 0.00 -0.02 0.00 0.00 41.12 40.21 1bu4 n ASP 49 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 1bu4 s PHE 50 N -1.08 2.78 -0.55 1.24 0.08 -1.26 -4.92 117.98 114.26 1bu4 s PHE 50 Ca 0.47 1.31 0.25 0.00 0.12 0.00 0.00 56.93 59.08 1bu4 s PHE 50 Cb 0.15 -3.83 0.88 0.00 -0.57 0.00 0.00 43.02 39.65 1bu4 s PHE 50 CO -0.05 -2.43 1.76 0.77 -0.10 0.00 0.00 175.22 175.16 1bu4 h SER 51 N 3.00 0.00 -2.02 1.36 0.02 -1.94 -3.45 113.55 110.52 1bu4 h SER 51 Ca -0.50 0.00 -0.53 0.00 -0.84 0.00 0.00 61.79 59.92 1bu4 h SER 51 Cb 1.24 0.00 -0.07 0.00 0.14 0.00 0.00 62.40 63.71 1bu4 h SER 51 CO 0.64 0.00 -0.55 0.68 -1.14 0.00 0.00 176.83 176.46 1bu4 s VAL 52 N -3.23 3.46 0.36 2.27 -7.23 -1.26 -5.12 120.40 109.65 1bu4 s VAL 52 Ca 0.07 -1.66 -0.07 0.00 -1.81 0.00 0.00 61.98 58.51 1bu4 s VAL 52 Cb 0.10 -3.04 -0.05 0.00 0.56 0.00 0.00 36.38 33.95 1bu4 s VAL 52 CO 0.52 -0.26 0.67 -0.94 -0.31 0.00 0.00 175.10 174.78 1bu4 s SER 53 N -3.82 6.45 0.97 4.85 1.04 -1.26 -5.05 113.70 116.88 1bu4 s SER 53 Ca 0.35 0.90 -0.12 0.00 0.48 0.00 0.00 55.95 57.56 1bu4 s SER 53 Cb -0.05 -2.23 0.17 0.00 0.10 0.00 0.00 66.02 64.02 1bu4 s SER 53 CO 0.23 -0.33 1.10 -0.94 0.98 0.00 0.00 173.24 174.28 1bu4 s SER 54 N -3.32 2.92 0.61 7.02 1.04 -1.26 -4.69 113.70 116.02 1bu4 s SER 54 Ca 0.47 1.14 -0.15 0.00 0.48 0.00 0.00 55.95 57.89 1bu4 s SER 54 Cb -0.10 -1.79 -0.03 0.00 0.10 0.00 0.00 66.02 64.20 1bu4 s SER 54 CO 0.33 -2.94 1.06 -2.84 0.98 0.00 0.00 173.24 169.83 1bu4 s PRO 55 N -5.05 3.21 0.11 4.02 0.02 -1.26 -4.89 135.00 131.16 1bu4 s PRO 55 Ca 0.65 1.20 0.07 0.00 0.02 0.00 0.00 61.00 62.94 1bu4 s PRO 55 Cb -0.17 -2.02 -0.04 0.00 0.02 0.00 0.00 34.50 32.29 1bu4 s PRO 55 CO 0.56 -0.90 -0.08 0.71 -0.33 0.00 0.00 177.00 176.96 1bu4 s TYR 56 N -2.50 2.76 0.09 6.54 2.02 -1.26 -3.58 117.35 121.43 1bu4 s TYR 56 Ca 0.63 -0.15 0.06 0.00 -0.37 0.00 0.00 57.07 57.25 1bu4 s TYR 56 Cb -0.16 -1.43 -0.03 0.00 -0.40 0.00 0.00 41.96 39.93 1bu4 s TYR 56 CO 0.39 0.44 -0.15 0.71 -1.57 0.00 0.00 175.55 175.38 1bu4 s TYR 57 N -1.29 1.35 0.10 2.71 2.02 0.52 -1.07 117.35 121.70 1bu4 s TYR 57 Ca 0.22 -0.50 0.10 0.00 -0.37 0.00 0.00 57.07 56.53 1bu4 s TYR 57 Cb -0.11 -0.73 -0.04 0.00 -0.40 0.00 0.00 41.96 40.68 1bu4 s TYR 57 CO 0.15 0.10 -0.26 -1.83 -1.57 0.00 0.00 175.55 172.14 1bu4 s GLU 58 N -2.13 1.45 -0.10 -0.62 -1.05 -0.59 -1.11 118.70 114.55 1bu4 s GLU 58 Ca 0.03 -1.26 -0.07 0.00 -0.15 0.00 0.00 54.97 53.53 1bu4 s GLU 58 Cb -0.08 -1.83 0.03 0.00 -0.44 0.00 0.00 34.13 31.81 1bu4 s GLU 58 CO 0.03 0.44 0.25 -0.46 0.95 0.00 0.00 175.26 176.47 1bu4 s TRP 59 N -1.00 -0.30 0.40 4.83 -0.11 -0.45 -2.88 118.94 119.43 1bu4 s TRP 59 Ca 0.12 0.72 -0.27 0.00 1.22 0.00 0.00 56.10 57.90 1bu4 s TRP 59 Cb -0.10 0.07 -0.09 0.00 -1.50 0.00 0.00 33.47 31.85 1bu4 s TRP 59 CO 0.05 -0.18 1.36 -2.14 -4.62 0.00 0.00 176.95 171.41 1bu4 s PRO 60 N 0.68 3.99 -0.10 5.86 0.02 -1.26 -0.75 135.00 143.44 1bu4 s PRO 60 Ca -0.05 2.28 0.04 0.00 0.02 0.00 0.00 61.00 63.30 1bu4 s PRO 60 Cb -0.06 -2.82 -0.00 0.00 0.02 0.00 0.00 34.50 31.64 1bu4 s PRO 60 CO -0.04 -0.52 -0.24 -1.50 -0.33 0.00 0.00 177.00 174.38 1bu4 s ILE 61 N -1.21 2.10 -0.03 2.83 2.07 -0.95 -4.56 121.20 121.45 1bu4 s ILE 61 Ca 0.56 -1.01 0.01 0.00 -1.41 0.00 0.00 60.65 58.80 1bu4 s ILE 61 Cb -0.41 -1.80 -0.03 0.00 0.13 0.00 0.00 42.46 40.35 1bu4 s ILE 61 CO 0.53 0.56 -0.03 -0.76 -1.91 0.00 0.00 174.94 173.34 1bu4 s LEU 62 N 0.33 3.39 0.13 8.50 1.43 -1.26 -4.43 118.68 126.77 1bu4 s LEU 62 Ca -0.19 -0.00 0.21 0.00 -1.03 0.00 0.00 54.13 53.12 1bu4 s LEU 62 Cb -0.18 -1.87 0.84 0.00 0.03 0.00 0.00 46.19 45.01 1bu4 s LEU 62 CO 0.09 0.32 1.64 -1.54 0.23 0.00 0.00 176.35 177.08 1bu4 n SER 63 N 1.74 0.35 0.23 2.29 3.41 -1.26 -2.11 113.62 118.28 1bu4 n SER 63 Ca -0.16 0.58 0.11 0.00 -0.26 0.00 0.00 58.87 59.14 1bu4 n SER 63 Cb 0.53 -0.65 0.46 0.00 -0.26 0.00 0.00 64.21 64.28 1bu4 n SER 63 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 175.04 175.65 1bu4 h SER 64 N 0.00 0.00 0.00 4.04 4.64 -2.00 -3.47 113.55 116.76 1bu4 h SER 64 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1bu4 h SER 64 Cb 0.37 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.46 1bu4 h SER 64 CO 0.00 0.18 0.00 0.61 -0.87 0.00 0.00 176.83 176.75 1bu4 n GLY 65 N 0.26 0.19 3.88 -0.77 0.00 -0.90 -5.07 105.19 102.77 1bu4 n GLY 65 Ca 0.01 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.73 1bu4 n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1bu4 s ASP 66 N -2.30 6.35 0.24 1.61 1.01 -1.26 -5.01 116.67 117.30 1bu4 s ASP 66 Ca 0.00 1.26 -0.25 0.00 0.71 0.00 0.00 52.55 54.26 1bu4 s ASP 66 Cb 0.00 -2.39 -0.09 0.00 1.01 0.00 0.00 42.92 41.45 1bu4 s ASP 66 CO 0.00 -0.67 0.85 -0.69 0.21 0.00 0.00 175.17 174.88 1bu4 s VAL 67 N -2.84 4.29 0.20 -1.27 1.01 -1.26 -4.36 120.40 116.17 1bu4 s VAL 67 Ca 0.53 1.74 -0.32 0.00 0.00 0.00 0.00 61.98 63.93 1bu4 s VAL 67 Cb -0.11 -4.09 -0.13 0.00 0.00 0.00 0.00 36.38 32.06 1bu4 s VAL 67 CO 0.44 0.34 1.69 0.00 0.00 0.00 0.00 175.10 177.57 1bu4 n TYR 68 N 1.09 2.63 -1.57 5.22 9.36 -1.26 -4.88 117.16 127.75 1bu4 n TYR 68 Ca -0.02 0.10 0.01 0.00 3.32 0.00 0.00 57.90 61.31 1bu4 n TYR 68 Cb 0.49 -2.64 0.02 0.00 -0.63 0.00 0.00 39.34 36.58 1bu4 n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 1bu4 n SER 69 N 3.81 0.41 0.00 2.98 3.41 -1.26 -5.08 113.62 117.88 1bu4 n SER 69 Ca 0.16 -1.93 0.00 0.00 -0.26 0.00 0.00 58.87 56.84 1bu4 n SER 69 Cb 0.33 -0.18 0.00 0.00 -0.26 0.00 0.00 64.21 64.10 1bu4 n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1bu4 n GLY 70 N -0.22 2.61 6.85 5.00 0.00 -1.26 -4.76 105.19 113.41 1bu4 n GLY 70 Ca 0.02 -2.09 0.00 0.00 0.00 0.00 0.00 46.02 43.95 1bu4 n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1bu4 n GLY 71 N -1.15 -1.88 3.71 -0.02 0.00 -1.26 -4.83 105.19 99.75 1bu4 n GLY 71 Ca 0.00 -1.40 -0.42 0.00 0.00 0.00 0.00 46.02 44.20 1bu4 n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1bu4 s SER 72 N -4.00 6.51 0.00 1.61 0.15 -1.26 -4.83 113.70 111.89 1bu4 s SER 72 Ca 0.00 2.67 0.28 0.00 0.70 0.00 0.00 55.95 59.59 1bu4 s SER 72 Cb 0.00 -2.58 1.03 0.00 -1.71 0.00 0.00 66.02 62.76 1bu4 s SER 72 CO 0.00 -0.91 1.77 -0.81 1.20 0.00 0.00 173.24 174.49 1bu4 n PRO 73 N 4.75 0.16 0.00 5.44 -0.04 -1.26 -5.04 135.00 139.01 1bu4 n PRO 73 Ca 0.16 -0.05 0.00 0.00 -0.04 0.00 0.00 63.50 63.57 1bu4 n PRO 73 Cb 0.38 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.34 1bu4 n PRO 73 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1bu4 n GLY 74 N 1.45 -0.93 0.01 0.55 0.00 -1.26 -4.40 105.19 100.60 1bu4 n GLY 74 Ca 0.08 -1.17 0.10 0.00 0.00 0.00 0.00 46.02 45.04 1bu4 n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1bu4 n ALA 75 N 1.32 4.08 -2.82 4.61 0.00 -1.26 -5.00 120.51 121.44 1bu4 n ALA 75 Ca 0.00 -0.55 -0.33 0.00 0.00 0.00 0.00 53.44 52.56 1bu4 n ALA 75 Cb 0.00 -0.79 -0.06 0.00 0.00 0.00 0.00 19.45 18.59 1bu4 n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1bu4 s ASP 76 N -3.50 5.88 0.06 0.00 1.01 -1.26 -1.42 116.67 117.43 1bu4 s ASP 76 Ca 0.03 0.21 0.01 0.00 0.71 0.00 0.00 52.55 53.52 1bu4 s ASP 76 Cb 0.15 -1.74 -0.03 0.00 1.01 0.00 0.00 42.92 42.31 1bu4 s ASP 76 CO 0.87 0.28 -0.06 -0.13 0.21 0.00 0.00 175.17 176.34 1bu4 s ARG 77 N -1.73 0.60 -0.09 8.23 1.81 0.41 -2.23 118.95 125.94 1bu4 s ARG 77 Ca 0.23 -0.97 -0.01 0.00 -1.72 0.00 0.00 55.73 53.26 1bu4 s ARG 77 Cb -0.12 -0.14 -0.03 0.00 -0.45 0.00 0.00 34.95 34.21 1bu4 s ARG 77 CO 0.14 -0.01 -0.03 0.14 -0.68 0.00 0.00 175.30 174.87 1bu4 s VAL 78 N -2.38 4.03 -0.20 3.52 -7.23 0.07 -1.36 120.40 116.85 1bu4 s VAL 78 Ca -0.02 -0.34 -0.03 0.00 -1.81 0.00 0.00 61.98 59.77 1bu4 s VAL 78 Cb -0.03 -2.69 -0.01 0.00 0.56 0.00 0.00 36.38 34.21 1bu4 s VAL 78 CO -0.03 0.58 -0.07 -0.69 -0.31 0.00 0.00 175.10 174.59 1bu4 s VAL 79 N -0.63 3.24 0.23 1.32 1.01 -0.44 -1.34 120.40 123.80 1bu4 s VAL 79 Ca 0.10 -0.55 0.05 0.00 0.00 0.00 0.00 61.98 61.58 1bu4 s VAL 79 Cb -0.12 -2.45 -0.05 0.00 0.00 0.00 0.00 36.38 33.76 1bu4 s VAL 79 CO 0.02 0.45 -0.04 0.72 0.00 0.00 0.00 175.10 176.25 1bu4 s PHE 80 N 1.21 1.61 0.01 5.22 -0.12 -0.27 -0.45 117.98 125.20 1bu4 s PHE 80 Ca 0.02 -0.82 0.00 0.00 -0.05 0.00 0.00 56.93 56.08 1bu4 s PHE 80 Cb -0.14 -0.90 0.00 0.00 -0.63 0.00 0.00 43.02 41.34 1bu4 s PHE 80 CO -0.02 0.08 0.01 0.27 -0.05 0.00 0.00 175.22 175.51 1bu4 n ASN 81 N -0.42 1.06 0.26 1.98 6.94 -0.69 -0.35 115.26 124.04 1bu4 n ASN 81 Ca -0.06 -1.04 0.09 0.00 -0.02 0.00 0.00 54.58 53.55 1bu4 n ASN 81 Cb 0.63 -0.00 0.66 0.00 -2.36 0.00 0.00 39.78 38.71 1bu4 n ASN 81 CO 0.00 0.00 0.00 -0.08 -1.03 0.00 0.00 177.26 176.15 1bu4 h GLU 82 N 0.00 0.00 -0.34 -3.83 4.57 -1.84 -0.94 114.58 112.19 1bu4 h GLU 82 Ca -0.01 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.17 1bu4 h GLU 82 Cb 0.02 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.61 1bu4 h GLU 82 CO 0.01 0.08 0.00 0.09 -1.18 0.00 0.00 179.01 178.01 1bu4 n ASN 83 N -4.21 2.16 -3.27 1.04 3.02 -1.26 -4.91 115.26 107.82 1bu4 n ASN 83 Ca -0.03 -1.91 -0.20 0.00 -0.03 0.00 0.00 54.58 52.41 1bu4 n ASN 83 Cb 0.16 -0.23 0.08 0.00 -0.61 0.00 0.00 39.78 39.18 1bu4 n ASN 83 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1bu4 n ASN 84 N 0.66 -4.78 -4.73 6.41 5.15 -0.36 -5.00 115.26 112.61 1bu4 n ASN 84 Ca 0.15 -0.51 -0.35 0.00 -0.60 0.00 0.00 54.58 53.26 1bu4 n ASN 84 Cb 0.36 -4.63 -0.08 0.00 -0.53 0.00 0.00 39.78 34.90 1bu4 n ASN 84 CO 0.00 0.00 0.00 -1.10 1.40 0.00 0.00 177.26 177.56 1bu4 s GLN 85 N -5.90 3.49 0.02 1.20 -0.21 -1.26 -4.87 119.66 112.14 1bu4 s GLN 85 Ca 0.37 -0.29 -0.30 0.00 0.02 0.00 0.00 55.36 55.16 1bu4 s GLN 85 Cb -0.16 -3.08 -0.05 0.00 1.00 0.00 0.00 33.01 30.71 1bu4 s GLN 85 CO 0.66 0.58 1.31 -1.17 -2.12 0.00 0.00 175.29 174.55 1bu4 s LEU 86 N -0.49 4.33 -0.17 2.90 2.96 -1.26 -1.70 118.68 125.25 1bu4 s LEU 86 Ca 0.10 2.06 -0.08 0.00 -0.22 0.00 0.00 54.13 56.00 1bu4 s LEU 86 Cb -0.12 -3.57 -0.22 0.00 0.50 0.00 0.00 46.19 42.78 1bu4 s LEU 86 CO 0.02 -0.62 0.17 0.00 -1.32 0.00 0.00 176.35 174.60 1bu4 n ALA 87 N 4.78 1.00 0.00 5.97 0.00 0.41 -4.86 120.51 127.82 1bu4 n ALA 87 Ca 0.11 -0.71 0.00 0.00 0.00 0.00 0.00 53.44 52.84 1bu4 n ALA 87 Cb 0.45 -0.49 0.00 0.00 0.00 0.00 0.00 19.45 19.41 1bu4 n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1bu4 n GLY 88 N 1.91 -1.33 2.97 0.00 0.00 -1.15 -4.66 105.19 102.93 1bu4 n GLY 88 Ca -0.36 -1.05 -0.28 0.00 0.00 0.00 0.00 46.02 44.33 1bu4 n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1bu4 s VAL 89 N -2.02 1.28 0.29 1.61 1.01 -1.26 -1.33 120.40 119.98 1bu4 s VAL 89 Ca 0.00 -0.46 0.06 0.00 0.00 0.00 0.00 61.98 61.58 1bu4 s VAL 89 Cb 0.00 -1.23 -0.06 0.00 0.00 0.00 0.00 36.38 35.09 1bu4 s VAL 89 CO 0.00 0.41 -0.02 0.27 0.00 0.00 0.00 175.10 175.75 1bu4 s ILE 90 N 1.49 1.48 -0.05 2.22 -4.36 -0.47 -0.77 121.20 120.74 1bu4 s ILE 90 Ca 0.03 -2.08 -0.17 0.00 -0.26 0.00 0.00 60.65 58.16 1bu4 s ILE 90 Cb -0.13 -2.53 0.03 0.00 1.25 0.00 0.00 42.46 41.09 1bu4 s ILE 90 CO -0.08 -0.23 0.39 0.28 0.24 0.00 0.00 174.94 175.54 1bu4 s THR 91 N -3.12 0.04 -0.48 8.37 -1.32 -0.23 -0.44 115.64 118.46 1bu4 s THR 91 Ca 0.31 -0.31 0.26 0.00 -1.21 0.00 0.00 61.69 60.74 1bu4 s THR 91 Cb 0.05 -0.67 0.32 0.00 -1.51 0.00 0.00 72.50 70.69 1bu4 s THR 91 CO 0.12 -0.17 1.74 0.45 -2.21 0.00 0.00 174.62 174.55 1bu4 h HIS 92 N 4.05 0.00 -2.75 9.09 3.86 -1.43 -0.18 115.15 127.80 1bu4 h HIS 92 Ca -0.29 0.00 -0.53 0.00 -1.16 0.00 0.00 60.37 58.39 1bu4 h HIS 92 Cb 1.17 0.00 0.03 0.00 1.06 0.00 0.00 27.41 29.67 1bu4 h HIS 92 CO 0.48 0.00 0.95 0.99 0.86 0.00 0.00 177.93 181.20 1bu4 s THR 93 N -3.25 2.82 0.00 2.45 2.01 -1.26 -2.45 115.64 115.96 1bu4 s THR 93 Ca 0.07 0.45 0.00 0.00 0.31 0.00 0.00 61.69 62.52 1bu4 s THR 93 Cb 0.09 -3.29 0.00 0.00 0.01 0.00 0.00 72.50 69.31 1bu4 s THR 93 CO 0.59 0.02 0.00 0.61 -0.69 0.00 0.00 174.62 175.14 1bu4 n GLY 94 N 3.89 0.48 3.25 4.40 0.00 -1.26 -4.78 105.19 111.17 1bu4 n GLY 94 Ca 0.15 -0.27 -0.25 0.00 0.00 0.00 0.00 46.02 45.65 1bu4 n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1bu4 s ALA 95 N -2.00 1.72 0.44 4.61 0.00 -1.02 -4.97 121.76 120.54 1bu4 s ALA 95 Ca 0.00 -1.10 -0.21 0.00 0.00 0.00 0.00 51.96 50.65 1bu4 s ALA 95 Cb 0.00 -0.30 -0.10 0.00 0.00 0.00 0.00 23.12 22.72 1bu4 s ALA 95 CO 0.00 0.37 0.98 -1.54 0.00 0.00 0.00 175.76 175.57 1bu4 s SER 96 N -1.42 6.78 1.24 0.00 1.04 -1.26 -4.75 113.70 115.33 1bu4 s SER 96 Ca 0.07 1.77 0.00 0.00 0.48 0.00 0.00 55.95 58.27 1bu4 s SER 96 Cb -0.09 -2.55 0.00 0.00 0.10 0.00 0.00 66.02 63.48 1bu4 s SER 96 CO 0.03 -0.47 0.00 0.61 0.98 0.00 0.00 173.24 174.38 1bu4 n GLY 97 N -0.46 3.26 1.80 7.32 0.00 -1.26 -1.30 105.19 114.56 1bu4 n GLY 97 Ca 0.07 -0.01 -0.01 0.00 0.00 0.00 0.00 46.02 46.07 1bu4 n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1bu4 n ASN 98 N 3.89 4.87 -4.24 1.61 5.15 -1.26 -4.97 115.26 120.32 1bu4 n ASN 98 Ca 0.00 -3.15 -0.30 0.00 -0.60 0.00 0.00 54.58 50.53 1bu4 n ASN 98 Cb 0.00 -0.70 0.18 0.00 -0.53 0.00 0.00 39.78 38.73 1bu4 n ASN 98 CO 0.00 0.00 0.00 0.20 1.40 0.00 0.00 177.26 178.86 1bu4 s ASN 99 N -1.15 2.63 0.15 1.20 0.01 -0.42 -5.02 114.94 112.33 1bu4 s ASN 99 Ca 0.53 0.58 0.06 0.00 -0.71 0.00 0.00 52.86 53.32 1bu4 s ASN 99 Cb 0.42 -0.84 -0.04 0.00 0.41 0.00 0.00 41.25 41.20 1bu4 s ASN 99 CO 0.13 -3.06 -0.13 -0.36 -1.51 0.00 0.00 177.10 172.17 1bu4 s PHE 100 N -3.46 1.46 0.17 2.20 0.08 -1.26 -4.29 117.98 112.88 1bu4 s PHE 100 Ca 0.70 -0.62 0.02 0.00 0.12 0.00 0.00 56.93 57.15 1bu4 s PHE 100 Cb -0.09 -0.73 -0.05 0.00 -0.57 0.00 0.00 43.02 41.59 1bu4 s PHE 100 CO 0.54 0.19 -0.01 0.14 -0.10 0.00 0.00 175.22 175.98 1bu4 s VAL 101 N -2.71 0.75 0.35 -0.44 -7.23 -0.08 -4.94 120.40 106.11 1bu4 s VAL 101 Ca 0.15 -1.99 -0.25 0.00 -1.81 0.00 0.00 61.98 58.09 1bu4 s VAL 101 Cb -0.02 -2.08 -0.10 0.00 0.56 0.00 0.00 36.38 34.74 1bu4 s VAL 101 CO 0.03 -0.51 0.95 -1.61 -0.31 0.00 0.00 175.10 173.65 1bu4 s GLU 102 N -3.89 4.47 0.38 4.82 2.02 -1.26 -1.06 118.70 124.18 1bu4 s GLU 102 Ca 0.23 1.29 -0.24 0.00 0.02 0.00 0.00 54.97 56.26 1bu4 s GLU 102 Cb 0.06 -2.63 -0.10 0.00 0.10 0.00 0.00 34.13 31.56 1bu4 s GLU 102 CO 0.03 0.18 1.00 0.00 0.02 0.00 0.00 175.26 176.49