#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1bvi h ASP 3 N 6.71 0.09 -3.25 0.00 3.32 -1.78 -3.44 116.42 118.07 1bvi h ASP 3 Ca 0.33 -0.09 -0.49 0.00 0.02 0.00 0.00 57.03 56.80 1bvi h ASP 3 Cb 0.80 -0.03 -0.38 0.00 0.22 0.00 0.00 39.33 39.95 1bvi h ASP 3 CO 1.33 1.00 -0.78 -0.31 -1.72 0.00 0.00 179.24 178.76 1bvi s TYR 4 N -2.88 1.10 -0.37 4.55 2.02 0.08 -4.91 117.35 116.94 1bvi s TYR 4 Ca -0.00 -0.57 -0.10 0.00 -0.37 0.00 0.00 57.07 56.03 1bvi s TYR 4 Cb 0.10 -1.03 0.03 0.00 -0.40 0.00 0.00 41.96 40.66 1bvi s TYR 4 CO 0.82 -0.47 0.19 0.99 -1.57 0.00 0.00 175.55 175.51 1bvi s THR 5 N 1.83 4.39 -0.56 -0.71 2.01 0.13 -0.73 115.64 122.01 1bvi s THR 5 Ca 0.03 -0.95 -0.06 0.00 0.31 0.00 0.00 61.69 61.02 1bvi s THR 5 Cb -0.14 -3.47 0.15 0.00 0.01 0.00 0.00 72.50 69.05 1bvi s THR 5 CO -0.07 -0.24 0.41 0.00 -0.69 0.00 0.00 174.62 174.03 1bvi n GLY 7 N 4.20 2.02 0.57 0.00 0.00 -1.26 -0.91 105.19 109.81 1bvi n GLY 7 Ca 0.02 0.07 0.07 0.00 0.00 0.00 0.00 46.02 46.18 1bvi n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1bvi n SER 8 N 10.61 2.29 -4.74 1.61 3.41 -1.26 -4.96 113.62 120.58 1bvi n SER 8 Ca 0.00 -1.63 -0.39 0.00 -0.26 0.00 0.00 58.87 56.58 1bvi n SER 8 Cb 0.00 -0.05 -0.05 0.00 -0.26 0.00 0.00 64.21 63.85 1bvi n SER 8 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 1bvi s ASN 9 N -1.08 7.02 -0.18 4.04 0.01 -0.08 -5.06 114.94 119.61 1bvi s ASN 9 Ca 0.18 1.22 -0.02 0.00 -0.71 0.00 0.00 52.86 53.53 1bvi s ASN 9 Cb 0.12 -2.40 -0.01 0.00 0.41 0.00 0.00 41.25 39.37 1bvi s ASN 9 CO 0.17 -0.01 -0.10 0.00 -1.51 0.00 0.00 177.10 175.65 1bvi s TYR 11 N 1.03 2.13 0.79 0.00 2.02 0.09 -4.99 117.35 118.41 1bvi s TYR 11 Ca -0.00 -0.59 -0.06 0.00 -0.37 0.00 0.00 57.07 56.05 1bvi s TYR 11 Cb -0.15 -1.40 0.14 0.00 -0.40 0.00 0.00 41.96 40.16 1bvi s TYR 11 CO -0.01 -0.17 1.09 -1.54 -1.57 0.00 0.00 175.55 173.35 1bvi s SER 12 N -0.16 4.02 0.25 2.29 1.04 -1.23 -0.74 113.70 119.16 1bvi s SER 12 Ca -0.01 -0.13 -0.03 0.00 0.48 0.00 0.00 55.95 56.26 1bvi s SER 12 Cb -0.12 -0.17 0.29 0.00 0.10 0.00 0.00 66.02 66.12 1bvi s SER 12 CO 0.02 -2.10 1.74 0.28 0.98 0.00 0.00 173.24 174.16 1bvi h SER 13 N -0.86 0.80 -0.55 7.02 0.02 -1.97 -2.63 113.55 115.39 1bvi h SER 13 Ca -0.39 -0.20 -0.05 0.00 -0.84 0.00 0.00 61.79 60.30 1bvi h SER 13 Cb 1.26 -0.21 -0.02 0.00 0.14 0.00 0.00 62.40 63.57 1bvi h SER 13 CO 0.41 0.87 0.14 0.28 -1.14 0.00 0.00 176.83 177.38 1bvi h SER 14 N 0.77 0.82 -0.03 3.07 0.02 -1.96 -0.38 113.55 115.86 1bvi h SER 14 Ca 0.15 -0.23 0.01 0.00 -0.84 0.00 0.00 61.79 60.88 1bvi h SER 14 Cb 0.48 -0.22 -0.01 0.00 0.14 0.00 0.00 62.40 62.79 1bvi h SER 14 CO 0.02 0.84 -0.04 0.44 -1.14 0.00 0.00 176.83 176.95 1bvi h ASP 15 N 0.77 -0.13 -0.21 3.07 3.32 -1.88 0.06 116.42 121.41 1bvi h ASP 15 Ca 0.17 0.03 0.00 0.00 0.02 0.00 0.00 57.03 57.25 1bvi h ASP 15 Cb 0.33 0.06 -0.01 0.00 0.22 0.00 0.00 39.33 39.94 1bvi h ASP 15 CO 0.00 -0.07 0.14 0.58 -1.72 0.00 0.00 179.24 178.17 1bvi h VAL 16 N -0.07 1.06 -0.82 -1.35 2.07 -1.34 -1.80 116.25 114.00 1bvi h VAL 16 Ca 0.03 -0.12 0.03 0.00 0.82 0.00 0.00 66.70 67.45 1bvi h VAL 16 Cb 0.11 0.77 -0.05 0.00 -1.52 0.00 0.00 31.29 30.60 1bvi h VAL 16 CO -0.07 0.06 0.53 -1.28 0.02 0.00 0.00 177.57 176.83 1bvi h SER 17 N 0.28 0.89 -0.31 0.57 0.87 -0.85 0.17 113.55 115.17 1bvi h SER 17 Ca 0.08 -0.01 -0.05 0.00 -1.23 0.00 0.00 61.79 60.58 1bvi h SER 17 Cb -0.02 -0.21 -0.01 0.00 -0.44 0.00 0.00 62.40 61.72 1bvi h SER 17 CO -0.02 0.63 -0.00 0.74 -0.53 0.00 0.00 176.83 177.65 1bvi h THR 18 N 1.05 1.26 -0.38 2.23 2.02 -0.77 -1.43 112.91 116.89 1bvi h THR 18 Ca 0.32 -0.95 -0.05 0.00 0.77 0.00 0.00 66.41 66.50 1bvi h THR 18 Cb -0.03 1.27 -0.01 0.00 -1.74 0.00 0.00 68.15 67.63 1bvi h THR 18 CO -0.10 0.31 0.04 0.00 0.37 0.00 0.00 175.52 176.14 1bvi h ALA 19 N 0.84 0.51 -0.63 6.16 0.00 -1.00 -2.65 119.26 122.49 1bvi h ALA 19 Ca 0.09 -0.22 0.02 0.00 0.00 0.00 0.00 54.91 54.80 1bvi h ALA 19 Cb 0.44 -0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.05 1bvi h ALA 19 CO 0.02 0.24 0.40 0.37 0.00 0.00 0.00 179.25 180.27 1bvi h GLN 20 N 0.48 0.77 -0.92 0.00 4.15 -0.62 -0.93 115.11 118.03 1bvi h GLN 20 Ca 0.11 -0.05 0.00 0.00 0.77 0.00 0.00 58.65 59.49 1bvi h GLN 20 Cb 0.40 -0.17 -0.05 0.00 0.21 0.00 0.00 27.48 27.87 1bvi h GLN 20 CO 0.01 0.51 0.58 0.00 -1.93 0.00 0.00 178.83 178.00 1bvi h ALA 21 N 1.26 1.17 -0.22 3.38 0.00 -1.15 0.11 119.26 123.81 1bvi h ALA 21 Ca 0.25 -0.08 -0.06 0.00 0.00 0.00 0.00 54.91 55.01 1bvi h ALA 21 Cb -0.01 -0.37 -0.01 0.00 0.00 0.00 0.00 17.79 17.40 1bvi h ALA 21 CO -0.09 0.60 -0.11 0.00 0.00 0.00 0.00 179.25 179.65 1bvi h ALA 22 N 1.32 0.31 -0.62 0.00 0.00 -1.10 -2.23 119.26 116.95 1bvi h ALA 22 Ca 0.33 -0.30 -0.06 0.00 0.00 0.00 0.00 54.91 54.89 1bvi h ALA 22 Cb -0.10 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.59 1bvi h ALA 22 CO -0.07 0.16 0.17 0.78 0.00 0.00 0.00 179.25 180.29 1bvi h GLY 23 N 0.18 1.05 1.07 0.00 0.00 -0.77 -2.70 103.07 101.90 1bvi h GLY 23 Ca 0.05 -0.64 -0.07 0.00 0.00 0.00 0.00 47.33 46.66 1bvi h GLY 23 CO 0.03 0.60 0.17 -1.82 0.00 0.00 0.00 176.54 175.52 1bvi h TYR 24 N 0.90 1.20 -0.56 5.60 3.20 -0.80 -2.40 116.97 124.11 1bvi h TYR 24 Ca 0.20 -0.14 -0.00 0.00 3.14 0.00 0.00 58.73 61.92 1bvi h TYR 24 Cb 0.33 -0.34 -0.03 0.00 1.54 0.00 0.00 36.73 38.23 1bvi h TYR 24 CO 0.02 0.97 0.33 -0.22 -1.64 0.00 0.00 178.16 177.63 1bvi h LYS 25 N 1.08 0.76 -0.59 1.82 1.63 -1.19 0.05 116.57 120.13 1bvi h LYS 25 Ca 0.22 -0.07 -0.05 0.00 -0.85 0.00 0.00 60.65 59.90 1bvi h LYS 25 Cb 0.38 -0.16 -0.02 0.00 -0.60 0.00 0.00 32.23 31.83 1bvi h LYS 25 CO 0.00 0.56 0.17 -0.07 -3.45 0.00 0.00 179.45 176.66 1bvi h LEU 26 N 0.75 0.88 -0.37 5.20 3.38 -1.36 -1.66 115.31 122.12 1bvi h LEU 26 Ca 0.20 -0.21 0.02 0.00 0.09 0.00 0.00 57.88 57.98 1bvi h LEU 26 Cb -0.01 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.48 1bvi h LEU 26 CO -0.04 0.86 0.20 -0.74 0.09 0.00 0.00 178.44 178.81 1bvi h HIS 27 N 0.85 0.38 -0.98 1.13 2.76 -1.01 0.15 115.15 118.42 1bvi h HIS 27 Ca 0.19 0.01 0.03 0.00 -2.20 0.00 0.00 60.37 58.41 1bvi h HIS 27 Cb 0.31 -0.12 -0.06 0.00 1.55 0.00 0.00 27.41 29.09 1bvi h HIS 27 CO 0.02 0.21 0.64 1.49 -1.30 0.00 0.00 177.93 178.99 1bvi h GLU 28 N 0.41 1.22 -0.00 5.26 4.81 -0.74 -1.54 114.58 124.00 1bvi h GLU 28 Ca 0.15 -0.07 0.00 0.00 -0.13 0.00 0.00 59.36 59.31 1bvi h GLU 28 Cb 0.03 -0.27 0.00 0.00 0.63 0.00 0.00 28.75 29.14 1bvi h GLU 28 CO -0.09 0.80 -0.14 -0.25 -0.73 0.00 0.00 179.01 178.61 1bvi n ASP 29 N -4.45 0.62 -1.42 1.04 8.00 -0.65 -4.94 116.55 114.75 1bvi n ASP 29 Ca 0.13 -0.66 -0.10 0.00 0.71 0.00 0.00 54.79 54.87 1bvi n ASP 29 Cb 0.08 -0.02 0.01 0.00 -0.02 0.00 0.00 41.12 41.17 1bvi n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1bvi n GLY 30 N 1.29 0.09 3.58 0.44 0.00 0.25 -5.03 105.19 105.81 1bvi n GLY 30 Ca 0.14 -0.39 -0.29 0.00 0.00 0.00 0.00 46.02 45.48 1bvi n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1bvi s GLU 31 N -4.92 2.14 0.05 1.61 2.02 0.28 -5.01 118.70 114.87 1bvi s GLU 31 Ca 0.11 -1.08 0.01 0.00 0.02 0.00 0.00 54.97 54.03 1bvi s GLU 31 Cb -0.05 -2.28 -0.03 0.00 0.10 0.00 0.00 34.13 31.87 1bvi s GLU 31 CO 0.13 0.49 -0.06 0.95 0.02 0.00 0.00 175.26 176.79 1bvi s THR 32 N -1.35 0.46 0.07 3.63 -4.23 -1.26 -4.29 115.64 108.67 1bvi s THR 32 Ca 0.23 -1.26 0.03 0.00 -1.18 0.00 0.00 61.69 59.50 1bvi s THR 32 Cb -0.10 -0.81 -0.03 0.00 1.34 0.00 0.00 72.50 72.90 1bvi s THR 32 CO 0.14 -0.54 -0.08 0.68 -0.54 0.00 0.00 174.62 174.28 1bvi s VAL 33 N -2.00 0.70 0.00 2.29 -7.23 0.06 -4.86 120.40 109.36 1bvi s VAL 33 Ca -0.06 -1.43 0.00 0.00 -1.81 0.00 0.00 61.98 58.69 1bvi s VAL 33 Cb -0.06 -1.07 0.00 0.00 0.56 0.00 0.00 36.38 35.82 1bvi s VAL 33 CO -0.02 -0.53 0.00 0.61 -0.31 0.00 0.00 175.10 174.85 1bvi n GLY 34 N 0.88 0.02 0.26 2.32 0.00 -1.25 -1.06 105.19 106.36 1bvi n GLY 34 Ca -0.19 -1.73 0.11 0.00 0.00 0.00 0.00 46.02 44.22 1bvi n GLY 34 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1bvi h SER 35 N 0.00 0.00 -0.66 1.61 4.64 -1.87 -2.19 113.55 115.08 1bvi h SER 35 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1bvi h SER 35 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 1bvi h SER 35 CO 0.00 0.13 0.00 0.59 -0.87 0.00 0.00 176.83 176.68 1bvi n ASN 36 N -3.77 3.92 -3.59 4.97 4.13 -1.26 -5.01 115.26 114.66 1bvi n ASN 36 Ca -0.02 -2.14 -0.23 0.00 1.68 0.00 0.00 54.58 53.87 1bvi n ASN 36 Cb 0.24 -0.49 0.02 0.00 -1.54 0.00 0.00 39.78 38.01 1bvi n ASN 36 CO 0.00 0.00 0.00 -1.20 0.28 0.00 0.00 177.26 176.34 1bvi n SER 37 N 1.35 -5.72 -4.83 6.41 7.64 -0.83 -4.86 113.62 112.77 1bvi n SER 37 Ca 0.23 -0.81 -0.36 0.00 1.01 0.00 0.00 58.87 58.95 1bvi n SER 37 Cb 0.66 -3.29 -0.06 0.00 -1.01 0.00 0.00 64.21 60.51 1bvi n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1bvi s TYR 38 N -3.24 3.65 0.35 1.43 2.02 -0.23 -3.78 117.35 117.56 1bvi s TYR 38 Ca 0.25 1.16 -0.18 0.00 -0.37 0.00 0.00 57.07 57.93 1bvi s TYR 38 Cb -0.09 -2.44 -0.10 0.00 -0.40 0.00 0.00 41.96 38.93 1bvi s TYR 38 CO 0.85 0.43 0.82 -1.25 -1.57 0.00 0.00 175.55 174.84 1bvi s PRO 39 N -1.83 4.13 0.10 -1.71 0.04 -1.26 -0.76 135.00 133.71 1bvi s PRO 39 Ca 0.38 0.88 -0.02 0.00 0.04 0.00 0.00 61.00 62.28 1bvi s PRO 39 Cb -0.16 -2.39 -0.04 0.00 0.04 0.00 0.00 34.50 31.95 1bvi s PRO 39 CO 0.19 0.11 0.04 -3.38 0.04 0.00 0.00 177.00 174.01 1bvi s HIS 40 N -2.00 0.69 0.24 0.56 -3.43 -1.19 -4.91 115.29 105.24 1bvi s HIS 40 Ca 0.56 -1.13 -0.31 0.00 -0.80 0.00 0.00 55.06 53.38 1bvi s HIS 40 Cb -0.11 -0.41 -0.13 0.00 -1.43 0.00 0.00 32.58 30.50 1bvi s HIS 40 CO 0.16 -0.48 1.39 1.63 -2.00 0.00 0.00 174.74 175.44 1bvi n LYS 41 N -0.03 1.98 -3.85 -0.38 5.02 -1.26 -1.46 118.16 118.18 1bvi n LYS 41 Ca -0.09 0.70 -0.36 0.00 -2.02 0.00 0.00 58.31 56.54 1bvi n LYS 41 Cb 0.63 -2.35 -0.13 0.00 -0.02 0.00 0.00 35.03 33.16 1bvi n LYS 41 CO 0.00 0.00 0.00 -0.47 -0.52 0.00 0.00 177.40 176.41 1bvi s TYR 42 N -0.12 3.19 -1.20 2.13 5.04 0.38 -4.72 117.35 122.06 1bvi s TYR 42 Ca 0.68 -1.50 0.27 0.00 -2.44 0.00 0.00 57.07 54.08 1bvi s TYR 42 Cb -0.66 -2.17 1.26 0.00 0.35 0.00 0.00 41.96 40.74 1bvi s TYR 42 CO 0.50 -0.72 1.90 0.09 -1.34 0.00 0.00 175.55 175.98 1bvi n ASN 43 N 4.73 0.00 -3.22 4.32 3.02 -1.26 -4.12 115.26 118.73 1bvi n ASN 43 Ca -0.14 0.22 -0.15 0.00 -0.03 0.00 0.00 54.58 54.48 1bvi n ASN 43 Cb 0.45 -0.40 0.08 0.00 -0.61 0.00 0.00 39.78 39.30 1bvi n ASN 43 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1bvi n ASN 44 N -1.40 -2.58 0.05 6.41 5.15 -1.26 -4.91 115.26 116.72 1bvi n ASN 44 Ca 0.09 -0.58 0.01 0.00 -0.60 0.00 0.00 54.58 53.50 1bvi n ASN 44 Cb 0.27 -4.78 0.33 0.00 -0.53 0.00 0.00 39.78 35.07 1bvi n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 1bvi h TYR 45 N -1.66 0.43 0.00 1.20 0.05 -2.00 -2.11 116.97 112.88 1bvi h TYR 45 Ca -0.55 -0.05 0.00 0.00 0.05 0.00 0.00 58.73 58.19 1bvi h TYR 45 Cb 1.31 -0.12 0.00 0.00 1.01 0.00 0.00 36.73 38.93 1bvi h TYR 45 CO 0.39 0.48 0.00 0.93 -1.05 0.00 0.00 178.16 178.91 1bvi h GLU 46 N 0.39 0.00 -4.07 4.88 3.07 -1.94 -3.47 114.58 113.45 1bvi h GLU 46 Ca 0.08 0.00 -0.25 0.00 -0.50 0.00 0.00 59.36 58.69 1bvi h GLU 46 Cb 0.37 0.00 0.09 0.00 -0.84 0.00 0.00 28.75 28.37 1bvi h GLU 46 CO 0.02 0.00 -0.43 0.41 -1.40 0.00 0.00 179.01 177.61 1bvi n GLY 47 N -0.36 0.00 3.76 -3.84 0.00 -0.79 -4.99 105.19 98.97 1bvi n GLY 47 Ca 0.01 -0.08 -0.35 0.00 0.00 0.00 0.00 46.02 45.59 1bvi n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1bvi s PHE 48 N -3.20 2.53 -1.21 1.61 0.08 -1.26 -4.94 117.98 111.58 1bvi s PHE 48 Ca 0.37 1.54 -0.11 0.00 0.12 0.00 0.00 56.93 58.85 1bvi s PHE 48 Cb -0.16 -3.36 0.20 0.00 -0.57 0.00 0.00 43.02 39.12 1bvi s PHE 48 CO 0.46 -1.89 1.55 -0.25 -0.10 0.00 0.00 175.22 174.99 1bvi n ASP 49 N -1.58 5.34 -4.76 1.36 9.92 -1.26 -5.01 116.55 120.57 1bvi n ASP 49 Ca 0.12 -3.08 -0.39 0.00 -0.53 0.00 0.00 54.79 50.91 1bvi n ASP 49 Cb 0.50 -1.49 -0.04 0.00 -0.64 0.00 0.00 41.12 39.46 1bvi n ASP 49 CO 0.00 0.00 0.00 -0.36 0.13 0.00 0.00 177.20 176.97 1bvi s PHE 50 N 0.36 3.55 -0.24 1.24 0.08 -1.26 -4.97 117.98 116.74 1bvi s PHE 50 Ca 0.39 1.71 0.19 0.00 0.12 0.00 0.00 56.93 59.34 1bvi s PHE 50 Cb 0.01 -3.22 0.07 0.00 -0.57 0.00 0.00 43.02 39.31 1bvi s PHE 50 CO 0.00 -0.48 1.25 0.77 -0.10 0.00 0.00 175.22 176.67 1bvi h SER 51 N 3.56 0.00 -3.01 1.36 0.02 -1.93 -3.46 113.55 110.09 1bvi h SER 51 Ca -0.47 0.00 -0.56 0.00 -0.84 0.00 0.00 61.79 59.92 1bvi h SER 51 Cb 1.21 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.72 1bvi h SER 51 CO 0.66 0.27 -0.33 0.68 -1.14 0.00 0.00 176.83 176.97 1bvi s VAL 52 N -3.11 5.20 0.61 2.27 -7.23 -1.26 -5.09 120.40 111.79 1bvi s VAL 52 Ca 0.02 -0.17 -0.13 0.00 -1.81 0.00 0.00 61.98 59.89 1bvi s VAL 52 Cb 0.08 -3.67 -0.03 0.00 0.56 0.00 0.00 36.38 33.31 1bvi s VAL 52 CO 0.75 -0.05 1.03 -0.94 -0.31 0.00 0.00 175.10 175.58 1bvi s SER 53 N -2.77 6.01 0.93 4.85 1.04 -1.26 -5.03 113.70 117.46 1bvi s SER 53 Ca 0.40 1.57 -0.15 0.00 0.48 0.00 0.00 55.95 58.24 1bvi s SER 53 Cb -0.12 -2.49 0.17 0.00 0.10 0.00 0.00 66.02 63.67 1bvi s SER 53 CO 0.27 -1.01 1.26 -0.94 0.98 0.00 0.00 173.24 173.79 1bvi s SER 54 N -3.63 3.42 0.57 7.02 1.04 -1.26 -4.74 113.70 116.12 1bvi s SER 54 Ca 0.58 0.48 -0.18 0.00 0.48 0.00 0.00 55.95 57.31 1bvi s SER 54 Cb -0.12 -0.70 -0.04 0.00 0.10 0.00 0.00 66.02 65.25 1bvi s SER 54 CO 0.47 -2.56 1.10 -2.16 0.98 0.00 0.00 173.24 171.06 1bvi s PRO 55 N -5.74 3.28 0.14 4.02 0.04 -1.26 -4.82 135.00 130.67 1bvi s PRO 55 Ca 0.70 1.44 0.06 0.00 0.04 0.00 0.00 61.00 63.23 1bvi s PRO 55 Cb -0.07 -2.01 -0.04 0.00 0.04 0.00 0.00 34.50 32.42 1bvi s PRO 55 CO 0.52 -0.87 0.02 0.71 0.04 0.00 0.00 177.00 177.42 1bvi s TYR 56 N -2.08 2.93 -0.01 0.56 2.02 -1.26 -3.55 117.35 115.96 1bvi s TYR 56 Ca 0.69 -0.08 0.01 0.00 -0.37 0.00 0.00 57.07 57.32 1bvi s TYR 56 Cb -0.20 -1.45 0.00 0.00 -0.40 0.00 0.00 41.96 39.91 1bvi s TYR 56 CO 0.31 0.50 -0.05 0.71 -1.57 0.00 0.00 175.55 175.46 1bvi s TYR 57 N -1.59 0.50 -0.07 2.71 2.02 0.22 -0.47 117.35 120.67 1bvi s TYR 57 Ca 0.27 -0.10 -0.04 0.00 -0.37 0.00 0.00 57.07 56.83 1bvi s TYR 57 Cb -0.10 -0.38 -0.04 0.00 -0.40 0.00 0.00 41.96 41.04 1bvi s TYR 57 CO 0.19 -0.05 0.13 -1.83 -1.57 0.00 0.00 175.55 172.42 1bvi s GLU 58 N 0.18 3.35 -0.06 -0.62 -1.05 -0.54 -1.89 118.70 118.07 1bvi s GLU 58 Ca -0.02 -0.26 -0.04 0.00 -0.15 0.00 0.00 54.97 54.50 1bvi s GLU 58 Cb -0.06 -3.08 0.03 0.00 -0.44 0.00 0.00 34.13 30.58 1bvi s GLU 58 CO -0.00 0.72 0.15 -0.46 0.95 0.00 0.00 175.26 176.62 1bvi s TRP 59 N -1.13 -0.17 0.32 4.83 -0.11 -0.62 -3.20 118.94 118.85 1bvi s TRP 59 Ca 0.20 0.45 -0.29 0.00 1.22 0.00 0.00 56.10 57.68 1bvi s TRP 59 Cb -0.12 0.01 -0.10 0.00 -1.50 0.00 0.00 33.47 31.76 1bvi s TRP 59 CO 0.10 -0.12 1.21 -2.14 -4.62 0.00 0.00 176.95 171.38 1bvi s PRO 60 N 0.54 4.44 -0.14 5.86 0.02 -1.26 -0.13 135.00 144.33 1bvi s PRO 60 Ca -0.04 2.01 0.01 0.00 0.02 0.00 0.00 61.00 63.01 1bvi s PRO 60 Cb -0.05 -3.08 -0.00 0.00 0.02 0.00 0.00 34.50 31.39 1bvi s PRO 60 CO -0.03 -0.04 -0.17 -1.50 -0.33 0.00 0.00 177.00 174.93 1bvi s ILE 61 N -1.18 2.57 -0.12 2.83 2.07 -0.99 -4.57 121.20 121.80 1bvi s ILE 61 Ca 0.48 -0.81 -0.11 0.00 -1.41 0.00 0.00 60.65 58.80 1bvi s ILE 61 Cb -0.36 -2.06 -0.05 0.00 0.13 0.00 0.00 42.46 40.12 1bvi s ILE 61 CO 0.47 0.53 0.23 -0.76 -1.91 0.00 0.00 174.94 173.50 1bvi s LEU 62 N 0.67 4.33 0.57 8.50 1.43 -1.26 -4.53 118.68 128.39 1bvi s LEU 62 Ca -0.08 0.53 0.30 0.00 -1.03 0.00 0.00 54.13 53.85 1bvi s LEU 62 Cb -0.16 -2.26 1.71 0.00 0.03 0.00 0.00 46.19 45.51 1bvi s LEU 62 CO 0.02 0.26 2.18 0.77 0.23 0.00 0.00 176.35 179.81 1bvi h SER 63 N 5.73 0.00 1.14 2.29 4.64 -1.95 -1.44 113.55 123.96 1bvi h SER 63 Ca -0.48 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.84 1bvi h SER 63 Cb 1.19 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.28 1bvi h SER 63 CO 0.67 0.05 0.00 0.77 -0.87 0.00 0.00 176.83 177.45 1bvi h SER 64 N 0.00 0.00 0.00 4.97 4.64 -2.00 -3.47 113.55 117.69 1bvi h SER 64 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1bvi h SER 64 Cb 0.16 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.25 1bvi h SER 64 CO 0.01 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.58 1bvi n GLY 65 N 0.36 0.87 3.83 -0.77 0.00 -0.54 -5.06 105.19 103.88 1bvi n GLY 65 Ca 0.02 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.73 1bvi n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1bvi s ASP 66 N -2.58 5.99 0.03 1.61 1.01 -1.26 -4.99 116.67 116.47 1bvi s ASP 66 Ca 0.00 1.60 -0.24 0.00 0.71 0.00 0.00 52.55 54.62 1bvi s ASP 66 Cb 0.00 -2.50 -0.05 0.00 1.01 0.00 0.00 42.92 41.38 1bvi s ASP 66 CO 0.00 -1.03 0.72 -0.69 0.21 0.00 0.00 175.17 174.38 1bvi s VAL 67 N -2.85 4.79 0.20 -1.27 1.01 -1.26 -4.28 120.40 116.74 1bvi s VAL 67 Ca 0.59 1.53 -0.33 0.00 0.00 0.00 0.00 61.98 63.77 1bvi s VAL 67 Cb -0.13 -4.07 -0.14 0.00 0.00 0.00 0.00 36.38 32.05 1bvi s VAL 67 CO 0.45 0.37 1.51 0.00 0.00 0.00 0.00 175.10 177.43 1bvi n TYR 68 N 2.84 2.25 -2.40 5.22 9.36 -1.26 -4.92 117.16 128.25 1bvi n TYR 68 Ca -0.03 0.34 0.03 0.00 3.32 0.00 0.00 57.90 61.55 1bvi n TYR 68 Cb 0.50 -2.51 0.05 0.00 -0.63 0.00 0.00 39.34 36.76 1bvi n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 1bvi n SER 69 N 2.82 1.36 0.00 2.98 3.41 -1.26 -4.99 113.62 117.94 1bvi n SER 69 Ca 0.14 -2.36 0.00 0.00 -0.26 0.00 0.00 58.87 56.39 1bvi n SER 69 Cb 0.30 -0.37 0.00 0.00 -0.26 0.00 0.00 64.21 63.89 1bvi n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1bvi n GLY 70 N 0.02 0.18 0.00 5.00 0.00 -1.26 -4.79 105.19 104.34 1bvi n GLY 70 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.12 1bvi n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1bvi n GLY 71 N -1.79 0.68 3.64 -0.02 0.00 -1.26 -3.90 105.19 102.54 1bvi n GLY 71 Ca 0.00 -1.34 -0.43 0.00 0.00 0.00 0.00 46.02 44.25 1bvi n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1bvi s SER 72 N -1.05 6.85 0.47 1.61 0.15 -1.26 -4.79 113.70 115.69 1bvi s SER 72 Ca 0.00 1.14 0.25 0.00 0.70 0.00 0.00 55.95 58.04 1bvi s SER 72 Cb 0.00 -2.54 1.16 0.00 -1.71 0.00 0.00 66.02 62.93 1bvi s SER 72 CO 0.00 -0.94 1.94 1.55 1.20 0.00 0.00 173.24 177.00 1bvi h PRO 73 N 8.48 0.00 0.00 5.44 0.13 -1.99 -3.50 132.00 140.56 1bvi h PRO 73 Ca -0.23 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.90 1bvi h PRO 73 Cb 1.07 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.20 1bvi h PRO 73 CO 1.03 0.19 0.00 0.41 -0.23 0.00 0.00 178.00 179.40 1bvi n GLY 74 N -0.29 -1.39 0.03 1.56 0.00 -1.26 -4.46 105.19 99.37 1bvi n GLY 74 Ca -0.01 -1.26 0.11 0.00 0.00 0.00 0.00 46.02 44.86 1bvi n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1bvi n ALA 75 N 0.97 3.39 -2.85 4.61 0.00 -1.26 -4.98 120.51 120.38 1bvi n ALA 75 Ca 0.00 -0.45 -0.34 0.00 0.00 0.00 0.00 53.44 52.65 1bvi n ALA 75 Cb 0.00 -0.90 -0.05 0.00 0.00 0.00 0.00 19.45 18.50 1bvi n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1bvi s ASP 76 N -4.05 6.42 0.02 0.00 1.01 -1.26 -1.36 116.67 117.45 1bvi s ASP 76 Ca 0.01 0.44 0.01 0.00 0.71 0.00 0.00 52.55 53.72 1bvi s ASP 76 Cb 0.14 -2.04 -0.02 0.00 1.01 0.00 0.00 42.92 42.01 1bvi s ASP 76 CO 0.84 0.27 -0.05 -0.13 0.21 0.00 0.00 175.17 176.31 1bvi s ARG 77 N -1.81 0.36 -0.09 8.23 1.81 0.29 -2.36 118.95 125.38 1bvi s ARG 77 Ca 0.26 -0.54 -0.02 0.00 -1.72 0.00 0.00 55.73 53.71 1bvi s ARG 77 Cb -0.13 -0.10 -0.03 0.00 -0.45 0.00 0.00 34.95 34.24 1bvi s ARG 77 CO 0.17 0.01 0.02 0.14 -0.68 0.00 0.00 175.30 174.95 1bvi s VAL 78 N -1.11 4.44 -0.13 3.52 -7.23 0.82 -0.99 120.40 119.72 1bvi s VAL 78 Ca -0.10 -0.21 0.01 0.00 -1.81 0.00 0.00 61.98 59.87 1bvi s VAL 78 Cb -0.08 -2.88 -0.01 0.00 0.56 0.00 0.00 36.38 33.98 1bvi s VAL 78 CO -0.00 0.60 -0.17 -0.69 -0.31 0.00 0.00 175.10 174.53 1bvi s VAL 79 N -0.91 2.64 0.20 1.32 1.01 0.28 -1.59 120.40 123.35 1bvi s VAL 79 Ca 0.14 -0.80 0.02 0.00 0.00 0.00 0.00 61.98 61.34 1bvi s VAL 79 Cb -0.11 -2.09 -0.05 0.00 0.00 0.00 0.00 36.38 34.13 1bvi s VAL 79 CO 0.03 0.53 0.01 0.72 0.00 0.00 0.00 175.10 176.38 1bvi s PHE 80 N 0.54 1.35 0.13 5.22 -0.12 -0.79 -0.41 117.98 123.90 1bvi s PHE 80 Ca -0.11 -1.00 0.01 0.00 -0.05 0.00 0.00 56.93 55.78 1bvi s PHE 80 Cb -0.16 -0.77 0.01 0.00 -0.63 0.00 0.00 43.02 41.46 1bvi s PHE 80 CO 0.04 -0.17 0.08 0.27 -0.05 0.00 0.00 175.22 175.40 1bvi n ASN 81 N -0.32 1.61 0.30 1.98 0.23 -0.88 -0.61 115.26 117.57 1bvi n ASN 81 Ca -0.05 -1.49 0.20 0.00 -0.53 0.00 0.00 54.58 52.70 1bvi n ASN 81 Cb 0.64 0.01 0.93 0.00 -2.08 0.00 0.00 39.78 39.27 1bvi n ASN 81 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 1bvi h GLU 82 N 0.00 0.00 -0.13 -3.83 4.57 -1.85 -1.47 114.58 111.87 1bvi h GLU 82 Ca -0.09 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.09 1bvi h GLU 82 Cb 0.32 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.91 1bvi h GLU 82 CO 0.14 0.00 0.00 0.09 -1.18 0.00 0.00 179.01 178.06 1bvi n ASN 83 N -3.05 2.00 -2.59 1.04 3.02 -1.26 -4.92 115.26 109.50 1bvi n ASN 83 Ca -0.01 -1.71 -0.17 0.00 -0.03 0.00 0.00 54.58 52.66 1bvi n ASN 83 Cb 0.19 -0.08 0.05 0.00 -0.61 0.00 0.00 39.78 39.33 1bvi n ASN 83 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1bvi n ASN 84 N 0.55 -5.12 -4.88 6.41 5.15 -0.55 -5.01 115.26 111.80 1bvi n ASN 84 Ca 0.17 -0.33 -0.36 0.00 -0.60 0.00 0.00 54.58 53.47 1bvi n ASN 84 Cb 0.41 -3.82 -0.06 0.00 -0.53 0.00 0.00 39.78 35.78 1bvi n ASN 84 CO 0.00 0.00 0.00 -1.10 1.40 0.00 0.00 177.26 177.56 1bvi s GLN 85 N -5.75 3.52 -0.25 1.20 -0.21 -1.26 -4.90 119.66 112.01 1bvi s GLN 85 Ca 0.36 -0.09 -0.29 0.00 0.02 0.00 0.00 55.36 55.35 1bvi s GLN 85 Cb -0.16 -3.15 0.00 0.00 1.00 0.00 0.00 33.01 30.70 1bvi s GLN 85 CO 0.44 0.72 1.20 -1.17 -2.12 0.00 0.00 175.29 174.36 1bvi s LEU 86 N -1.36 4.02 -0.09 2.90 2.96 -1.26 -2.08 118.68 123.76 1bvi s LEU 86 Ca 0.21 1.35 -0.20 0.00 -0.22 0.00 0.00 54.13 55.27 1bvi s LEU 86 Cb -0.13 -3.54 -0.28 0.00 0.50 0.00 0.00 46.19 42.74 1bvi s LEU 86 CO 0.10 -0.88 0.68 0.00 -1.32 0.00 0.00 176.35 174.94 1bvi h ALA 87 N 8.42 0.06 0.00 5.97 0.00 -1.08 -3.46 119.26 129.18 1bvi h ALA 87 Ca -0.24 -0.90 0.00 0.00 0.00 0.00 0.00 54.91 53.77 1bvi h ALA 87 Cb 1.09 0.31 0.00 0.00 0.00 0.00 0.00 17.79 19.19 1bvi h ALA 87 CO 1.01 0.58 0.00 0.41 0.00 0.00 0.00 179.25 181.25 1bvi n GLY 88 N 1.68 -0.36 3.13 0.00 0.00 -1.13 -4.69 105.19 103.82 1bvi n GLY 88 Ca -0.20 -1.04 -0.32 0.00 0.00 0.00 0.00 46.02 44.46 1bvi n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1bvi s VAL 89 N -2.00 1.96 0.36 1.61 1.01 -1.26 -0.56 120.40 121.52 1bvi s VAL 89 Ca 0.00 -0.90 0.05 0.00 0.00 0.00 0.00 61.98 61.13 1bvi s VAL 89 Cb 0.00 -1.76 -0.07 0.00 0.00 0.00 0.00 36.38 34.55 1bvi s VAL 89 CO 0.00 0.53 0.03 0.27 0.00 0.00 0.00 175.10 175.93 1bvi s ILE 90 N 1.06 1.56 0.07 2.22 -4.36 -0.16 -0.85 121.20 120.73 1bvi s ILE 90 Ca -0.02 -2.01 -0.21 0.00 -0.26 0.00 0.00 60.65 58.16 1bvi s ILE 90 Cb -0.14 -2.86 0.05 0.00 1.25 0.00 0.00 42.46 40.75 1bvi s ILE 90 CO -0.06 -0.02 0.49 0.28 0.24 0.00 0.00 174.94 175.87 1bvi s THR 91 N -3.03 0.04 -0.16 8.37 -1.32 -0.34 -0.55 115.64 118.65 1bvi s THR 91 Ca 0.36 -0.31 0.16 0.00 -1.21 0.00 0.00 61.69 60.69 1bvi s THR 91 Cb 0.09 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 70.08 1bvi s THR 91 CO 0.16 -0.17 1.22 0.45 -2.21 0.00 0.00 174.62 174.07 1bvi h HIS 92 N 2.71 0.00 -2.40 9.09 3.86 -1.44 -0.60 115.15 126.37 1bvi h HIS 92 Ca -0.32 0.00 -0.54 0.00 -1.16 0.00 0.00 60.37 58.36 1bvi h HIS 92 Cb 1.22 0.00 0.01 0.00 1.06 0.00 0.00 27.41 29.71 1bvi h HIS 92 CO 0.36 0.48 1.22 0.99 0.86 0.00 0.00 177.93 181.83 1bvi s THR 93 N -2.98 3.12 0.00 2.45 2.01 -1.26 -1.18 115.64 117.80 1bvi s THR 93 Ca 0.01 0.15 0.00 0.00 0.31 0.00 0.00 61.69 62.16 1bvi s THR 93 Cb 0.08 -3.10 0.00 0.00 0.01 0.00 0.00 72.50 69.49 1bvi s THR 93 CO 0.77 -0.02 0.00 0.61 -0.69 0.00 0.00 174.62 175.29 1bvi n GLY 94 N 4.51 0.25 3.71 4.40 0.00 -1.26 -4.70 105.19 112.10 1bvi n GLY 94 Ca 0.20 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.98 1bvi n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1bvi s ALA 95 N -2.05 3.41 0.19 4.61 0.00 -0.32 -4.99 121.76 122.61 1bvi s ALA 95 Ca 0.00 -1.82 0.05 0.00 0.00 0.00 0.00 51.96 50.19 1bvi s ALA 95 Cb 0.00 -0.69 -0.04 0.00 0.00 0.00 0.00 23.12 22.39 1bvi s ALA 95 CO 0.00 0.08 0.22 -1.54 0.00 0.00 0.00 175.76 174.52 1bvi s SER 96 N -3.80 5.87 0.85 0.00 1.04 -1.26 -4.92 113.70 111.48 1bvi s SER 96 Ca 0.36 -0.04 0.00 0.00 0.48 0.00 0.00 55.95 56.75 1bvi s SER 96 Cb -0.03 -1.63 0.00 0.00 0.10 0.00 0.00 66.02 64.46 1bvi s SER 96 CO 0.22 0.02 0.00 0.61 0.98 0.00 0.00 173.24 175.07 1bvi n GLY 97 N -0.73 2.67 2.17 7.32 0.00 -1.26 -1.94 105.19 113.42 1bvi n GLY 97 Ca -0.08 -0.36 -0.21 0.00 0.00 0.00 0.00 46.02 45.36 1bvi n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1bvi n ASN 98 N 0.37 3.82 -4.92 1.61 5.15 -1.26 -4.97 115.26 115.06 1bvi n ASN 98 Ca 0.00 -3.58 -0.26 0.00 -0.60 0.00 0.00 54.58 50.14 1bvi n ASN 98 Cb 0.00 -0.82 0.02 0.00 -0.53 0.00 0.00 39.78 38.44 1bvi n ASN 98 CO 0.00 0.00 0.00 0.20 1.40 0.00 0.00 177.26 178.86 1bvi s ASN 99 N -1.32 5.86 0.25 1.20 0.01 -0.82 -5.08 114.94 115.05 1bvi s ASN 99 Ca 0.56 0.66 0.11 0.00 -0.71 0.00 0.00 52.86 53.49 1bvi s ASN 99 Cb 0.47 -1.83 -0.05 0.00 0.41 0.00 0.00 41.25 40.26 1bvi s ASN 99 CO 0.11 -0.81 -0.19 -0.36 -1.51 0.00 0.00 177.10 174.33 1bvi s PHE 100 N -2.79 2.16 0.11 2.20 0.08 -1.26 -4.47 117.98 114.00 1bvi s PHE 100 Ca 0.50 -0.39 0.05 0.00 0.12 0.00 0.00 56.93 57.21 1bvi s PHE 100 Cb -0.10 -0.96 -0.04 0.00 -0.57 0.00 0.00 43.02 41.35 1bvi s PHE 100 CO 0.43 0.61 -0.12 0.14 -0.10 0.00 0.00 175.22 176.18 1bvi s VAL 101 N -2.50 1.14 0.28 -0.44 -7.23 -0.23 -4.95 120.40 106.46 1bvi s VAL 101 Ca 0.27 -1.66 -0.23 0.00 -1.81 0.00 0.00 61.98 58.55 1bvi s VAL 101 Cb -0.04 -1.43 -0.09 0.00 0.56 0.00 0.00 36.38 35.38 1bvi s VAL 101 CO 0.13 -0.48 0.84 -1.83 -0.31 0.00 0.00 175.10 173.45 1bvi s GLU 102 N -2.68 4.42 0.14 4.82 1.03 -1.26 -1.20 118.70 123.96 1bvi s GLU 102 Ca 0.07 1.11 -0.30 0.00 0.03 0.00 0.00 54.97 55.87 1bvi s GLU 102 Cb -0.04 -2.82 -0.07 0.00 -0.80 0.00 0.00 34.13 30.40 1bvi s GLU 102 CO 0.02 0.33 0.95 0.00 -1.33 0.00 0.00 175.26 175.23