#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1bir h ASP 3 N 4.39 0.27 -3.47 0.00 3.32 -0.96 -3.44 116.42 116.53 1bir h ASP 3 Ca -0.48 -0.25 -0.36 0.00 0.02 0.00 0.00 57.03 55.95 1bir h ASP 3 Cb 1.21 -0.09 -0.34 0.00 0.22 0.00 0.00 39.33 40.33 1bir h ASP 3 CO 0.65 1.12 -0.75 -0.31 -1.72 0.00 0.00 179.24 178.23 1bir s TYR 4 N -2.95 0.42 -0.21 4.55 1.51 -0.44 -4.94 117.35 115.30 1bir s TYR 4 Ca -0.03 -0.05 0.02 0.00 -1.01 0.00 0.00 57.07 56.00 1bir s TYR 4 Cb 0.09 -0.48 0.04 0.00 -0.11 0.00 0.00 41.96 41.50 1bir s TYR 4 CO 0.85 -0.15 -0.14 -0.08 -1.11 0.00 0.00 175.55 174.91 1bir s THR 5 N 1.06 1.98 -0.55 -0.71 -1.32 0.13 -0.72 115.64 115.51 1bir s THR 5 Ca -0.09 -1.21 -0.10 0.00 -1.21 0.00 0.00 61.69 59.08 1bir s THR 5 Cb -0.14 -1.97 0.14 0.00 -1.51 0.00 0.00 72.50 69.02 1bir s THR 5 CO -0.01 0.22 0.43 0.00 -2.21 0.00 0.00 174.62 173.05 1bir n GLY 7 N 4.61 3.04 0.02 0.00 0.00 -1.26 -0.52 105.19 111.08 1bir n GLY 7 Ca -0.03 0.08 0.11 0.00 0.00 0.00 0.00 46.02 46.18 1bir n GLY 7 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1bir n SER 8 N 9.84 0.65 -4.73 1.61 7.64 -1.26 -4.92 113.62 122.46 1bir n SER 8 Ca 0.00 -0.35 -0.41 0.00 1.01 0.00 0.00 58.87 59.12 1bir n SER 8 Cb 0.00 0.62 -0.04 0.00 -1.01 0.00 0.00 64.21 63.78 1bir n SER 8 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 1bir s ASN 9 N -3.46 7.49 -0.18 6.43 0.01 0.32 -5.04 114.94 120.52 1bir s ASN 9 Ca 0.07 1.79 -0.01 0.00 -0.71 0.00 0.00 52.86 54.00 1bir s ASN 9 Cb 0.16 -2.59 -0.00 0.00 0.41 0.00 0.00 41.25 39.22 1bir s ASN 9 CO 0.78 -0.07 -0.11 0.00 -1.51 0.00 0.00 177.10 176.18 1bir s TYR 11 N 1.02 1.98 0.38 0.00 2.02 0.10 -5.01 117.35 117.84 1bir s TYR 11 Ca -0.01 -0.39 0.07 0.00 -0.37 0.00 0.00 57.07 56.38 1bir s TYR 11 Cb -0.15 -1.17 -0.01 0.00 -0.40 0.00 0.00 41.96 40.23 1bir s TYR 11 CO -0.02 0.12 0.43 -1.54 -1.57 0.00 0.00 175.55 172.97 1bir s SER 12 N -1.28 5.50 0.43 2.29 1.04 -1.26 -0.26 113.70 120.16 1bir s SER 12 Ca 0.09 -0.46 0.09 0.00 0.48 0.00 0.00 55.95 56.15 1bir s SER 12 Cb -0.09 -0.86 0.93 0.00 0.10 0.00 0.00 66.02 66.09 1bir s SER 12 CO 0.02 -0.55 2.07 0.28 0.98 0.00 0.00 173.24 176.05 1bir h SER 13 N 0.95 0.40 -0.42 7.02 0.02 -1.98 -1.91 113.55 117.63 1bir h SER 13 Ca -0.43 -0.01 -0.10 0.00 -0.84 0.00 0.00 61.79 60.41 1bir h SER 13 Cb 1.26 -0.10 -0.02 0.00 0.14 0.00 0.00 62.40 63.69 1bir h SER 13 CO 0.53 0.29 -0.09 0.77 -1.14 0.00 0.00 176.83 177.19 1bir h SER 14 N 0.47 0.85 -0.40 3.07 4.64 -1.99 0.22 113.55 120.41 1bir h SER 14 Ca 0.13 -0.25 -0.02 0.00 -0.47 0.00 0.00 61.79 61.17 1bir h SER 14 Cb -0.04 -0.23 -0.02 0.00 -0.31 0.00 0.00 62.40 61.81 1bir h SER 14 CO -0.03 0.97 0.16 0.44 -0.87 0.00 0.00 176.83 177.50 1bir h ASP 15 N 0.78 0.55 -0.32 4.97 3.32 -1.75 -1.84 116.42 122.13 1bir h ASP 15 Ca 0.13 -0.16 -0.02 0.00 0.02 0.00 0.00 57.03 57.00 1bir h ASP 15 Cb 0.59 -0.14 -0.01 0.00 0.22 0.00 0.00 39.33 39.99 1bir h ASP 15 CO 0.04 0.56 0.12 0.58 -1.72 0.00 0.00 179.24 178.82 1bir h VAL 16 N 0.50 1.19 -0.73 -1.35 2.07 -1.12 -2.12 116.25 114.69 1bir h VAL 16 Ca 0.13 -0.60 0.01 0.00 0.82 0.00 0.00 66.70 67.06 1bir h VAL 16 Cb 0.18 0.99 -0.04 0.00 -1.52 0.00 0.00 31.29 30.91 1bir h VAL 16 CO -0.01 0.20 0.48 0.28 0.02 0.00 0.00 177.57 178.54 1bir h SER 17 N 0.36 0.85 -0.39 0.57 0.02 -0.81 0.03 113.55 114.18 1bir h SER 17 Ca 0.10 -0.03 -0.03 0.00 -0.84 0.00 0.00 61.79 61.00 1bir h SER 17 Cb 0.21 -0.21 -0.02 0.00 0.14 0.00 0.00 62.40 62.52 1bir h SER 17 CO -0.01 0.62 0.14 0.74 -1.14 0.00 0.00 176.83 177.18 1bir h THR 18 N 0.99 1.20 -0.35 -2.27 2.02 -1.24 -0.96 112.91 112.30 1bir h THR 18 Ca 0.27 -0.65 -0.05 0.00 0.77 0.00 0.00 66.41 66.75 1bir h THR 18 Cb -0.10 0.90 -0.01 0.00 -1.74 0.00 0.00 68.15 67.19 1bir h THR 18 CO -0.06 0.23 0.01 0.00 0.37 0.00 0.00 175.52 176.08 1bir h ALA 19 N 0.99 0.47 -0.47 6.16 0.00 -1.17 -2.88 119.26 122.35 1bir h ALA 19 Ca 0.13 -0.24 0.02 0.00 0.00 0.00 0.00 54.91 54.82 1bir h ALA 19 Cb 0.22 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.85 1bir h ALA 19 CO -0.01 0.22 0.28 0.37 0.00 0.00 0.00 179.25 180.11 1bir h GLN 20 N 0.43 0.54 -0.93 0.00 4.15 -0.83 -1.65 115.11 116.81 1bir h GLN 20 Ca 0.10 -0.03 0.04 0.00 0.77 0.00 0.00 58.65 59.53 1bir h GLN 20 Cb 0.43 -0.12 -0.05 0.00 0.21 0.00 0.00 27.48 27.95 1bir h GLN 20 CO 0.02 0.36 0.61 0.00 -1.93 0.00 0.00 178.83 177.88 1bir h ALA 21 N 1.22 1.41 0.02 3.38 0.00 -1.11 0.53 119.26 124.70 1bir h ALA 21 Ca 0.19 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.06 1bir h ALA 21 Cb 0.03 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 17.49 1bir h ALA 21 CO -0.09 0.49 -0.01 0.00 0.00 0.00 0.00 179.25 179.64 1bir h ALA 22 N 1.46 -0.03 -0.41 0.00 0.00 -1.21 -1.27 119.26 117.80 1bir h ALA 22 Ca 0.38 -0.12 -0.02 0.00 0.00 0.00 0.00 54.91 55.15 1bir h ALA 22 Cb 0.04 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1bir h ALA 22 CO -0.12 -0.40 0.17 0.78 0.00 0.00 0.00 179.25 179.68 1bir h GLY 23 N -0.26 0.64 1.05 0.00 0.00 -1.00 -2.58 103.07 100.92 1bir h GLY 23 Ca -0.00 -0.34 -0.05 0.00 0.00 0.00 0.00 47.33 46.93 1bir h GLY 23 CO 0.00 0.32 0.25 -1.82 0.00 0.00 0.00 176.54 175.30 1bir h TYR 24 N 0.51 1.16 -0.36 5.60 3.20 -0.90 -1.56 116.97 124.62 1bir h TYR 24 Ca 0.14 -0.11 0.06 0.00 3.14 0.00 0.00 58.73 61.95 1bir h TYR 24 Cb 0.17 -0.34 -0.05 0.00 1.54 0.00 0.00 36.73 38.05 1bir h TYR 24 CO -0.00 0.91 0.06 -0.22 -1.64 0.00 0.00 178.16 177.27 1bir h LYS 25 N 1.08 0.18 -0.72 1.82 3.11 -1.05 -0.67 116.57 120.32 1bir h LYS 25 Ca 0.24 -0.01 -0.06 0.00 -2.81 0.00 0.00 60.65 58.01 1bir h LYS 25 Cb 0.27 -0.04 -0.03 0.00 -1.00 0.00 0.00 32.23 31.43 1bir h LYS 25 CO -0.01 0.12 0.21 -0.07 -2.81 0.00 0.00 179.45 176.89 1bir h LEU 26 N 0.18 1.07 -0.62 5.20 3.38 -1.15 -2.94 115.31 120.44 1bir h LEU 26 Ca 0.17 -0.22 0.04 0.00 0.09 0.00 0.00 57.88 57.96 1bir h LEU 26 Cb 0.20 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 40.63 1bir h LEU 26 CO -0.23 1.00 0.37 -0.74 0.09 0.00 0.00 178.44 178.92 1bir h HIS 27 N 1.08 0.68 0.00 1.13 2.76 -0.46 -1.42 115.15 118.91 1bir h HIS 27 Ca 0.23 0.02 -0.00 0.00 -2.20 0.00 0.00 60.37 58.42 1bir h HIS 27 Cb 0.33 -0.22 -0.00 0.00 1.55 0.00 0.00 27.41 29.07 1bir h HIS 27 CO 0.03 0.37 -0.01 1.05 -1.30 0.00 0.00 177.93 178.07 1bir h GLU 28 N 0.71 0.00 -0.02 5.26 4.11 -1.01 -2.58 114.58 121.05 1bir h GLU 28 Ca 0.26 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.69 1bir h GLU 28 Cb 0.07 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.32 1bir h GLU 28 CO -0.13 0.01 -0.20 -0.25 0.07 0.00 0.00 179.01 178.51 1bir n ASP 29 N -3.10 1.87 -1.77 3.06 8.00 -0.93 -4.95 116.55 118.73 1bir n ASP 29 Ca 0.00 -1.46 -0.15 0.00 0.71 0.00 0.00 54.79 53.90 1bir n ASP 29 Cb 0.30 0.17 -0.00 0.00 -0.02 0.00 0.00 41.12 41.57 1bir n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1bir n GLY 30 N 1.33 -0.23 3.75 0.44 0.00 -0.89 -5.00 105.19 104.58 1bir n GLY 30 Ca 0.13 -0.25 -0.22 0.00 0.00 0.00 0.00 46.02 45.68 1bir n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1bir s GLU 31 N -4.84 2.66 0.04 1.61 2.02 -0.59 -5.05 118.70 114.55 1bir s GLU 31 Ca 0.04 -1.21 -0.04 0.00 0.02 0.00 0.00 54.97 53.78 1bir s GLU 31 Cb -0.02 -2.39 -0.02 0.00 0.10 0.00 0.00 34.13 31.80 1bir s GLU 31 CO 0.04 0.39 0.07 0.99 0.02 0.00 0.00 175.26 176.77 1bir s THR 32 N -2.21 0.14 0.02 3.63 2.01 -1.26 -4.31 115.64 113.67 1bir s THR 32 Ca 0.32 -1.19 0.00 0.00 0.31 0.00 0.00 61.69 61.14 1bir s THR 32 Cb -0.07 -0.94 -0.02 0.00 0.01 0.00 0.00 72.50 71.47 1bir s THR 32 CO 0.23 -0.65 -0.04 -0.69 -0.69 0.00 0.00 174.62 172.78 1bir s VAL 33 N -2.74 0.18 0.00 3.82 1.01 0.16 -4.86 120.40 117.97 1bir s VAL 33 Ca -0.04 -0.97 0.00 0.00 0.00 0.00 0.00 61.98 60.97 1bir s VAL 33 Cb -0.00 -0.37 0.00 0.00 0.00 0.00 0.00 36.38 36.01 1bir s VAL 33 CO -0.05 -0.50 0.00 0.61 0.00 0.00 0.00 175.10 175.16 1bir n GLY 34 N 1.52 -0.94 0.28 4.51 0.00 -1.26 -0.15 105.19 109.15 1bir n GLY 34 Ca -0.23 -1.53 0.14 0.00 0.00 0.00 0.00 46.02 44.39 1bir n GLY 34 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1bir h SER 35 N 0.00 0.00 -0.55 1.61 0.02 -1.97 -0.44 113.55 112.22 1bir h SER 35 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1bir h SER 35 Cb 0.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.54 1bir h SER 35 CO 0.00 0.04 0.00 0.59 -1.14 0.00 0.00 176.83 176.32 1bir n ASN 36 N -3.81 3.54 -3.29 3.07 5.03 -1.26 -5.00 115.26 113.54 1bir n ASN 36 Ca -0.03 -2.19 -0.18 0.00 0.87 0.00 0.00 54.58 53.05 1bir n ASN 36 Cb 0.13 -0.46 0.01 0.00 -1.02 0.00 0.00 39.78 38.45 1bir n ASN 36 CO 0.00 0.00 0.00 -1.20 -1.83 0.00 0.00 177.26 174.23 1bir n SER 37 N 1.03 -6.56 -4.81 6.41 7.64 -0.17 -4.92 113.62 112.23 1bir n SER 37 Ca 0.20 -0.13 -0.34 0.00 1.01 0.00 0.00 58.87 59.61 1bir n SER 37 Cb 0.62 -3.54 -0.07 0.00 -1.01 0.00 0.00 64.21 60.22 1bir n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1bir s TYR 38 N -2.48 3.39 0.64 1.43 2.02 0.79 -3.82 117.35 119.30 1bir s TYR 38 Ca 0.17 0.31 -0.11 0.00 -0.37 0.00 0.00 57.07 57.07 1bir s TYR 38 Cb -0.03 -1.81 -0.03 0.00 -0.40 0.00 0.00 41.96 39.69 1bir s TYR 38 CO 0.82 0.60 1.04 -1.25 -1.57 0.00 0.00 175.55 175.19 1bir s PRO 39 N -1.48 3.44 0.09 -1.71 0.04 -1.26 0.39 135.00 134.51 1bir s PRO 39 Ca 0.20 0.68 -0.07 0.00 0.04 0.00 0.00 61.00 61.86 1bir s PRO 39 Cb -0.12 -2.07 -0.01 0.00 0.04 0.00 0.00 34.50 32.34 1bir s PRO 39 CO 0.11 -0.66 0.14 -3.38 0.04 0.00 0.00 177.00 173.25 1bir s HIS 40 N -3.21 0.30 0.23 0.56 -3.43 -1.04 -4.92 115.29 103.77 1bir s HIS 40 Ca 0.56 -0.74 -0.31 0.00 -0.80 0.00 0.00 55.06 53.76 1bir s HIS 40 Cb -0.11 -0.15 -0.14 0.00 -1.43 0.00 0.00 32.58 30.75 1bir s HIS 40 CO 0.53 -0.52 1.40 1.17 -2.00 0.00 0.00 174.74 175.32 1bir n LYS 41 N -0.04 2.00 -3.73 -0.38 4.81 -1.26 -0.61 118.16 118.95 1bir n LYS 41 Ca -0.14 0.71 -0.37 0.00 -0.87 0.00 0.00 58.31 57.64 1bir n LYS 41 Cb 0.62 -2.37 -0.12 0.00 0.02 0.00 0.00 35.03 33.18 1bir n LYS 41 CO 0.00 0.00 0.00 -0.47 1.17 0.00 0.00 177.40 178.10 1bir s TYR 42 N -0.02 3.12 -0.44 5.64 5.04 0.53 -4.70 117.35 126.52 1bir s TYR 42 Ca 0.69 -0.56 0.26 0.00 -2.44 0.00 0.00 57.07 55.01 1bir s TYR 42 Cb -0.66 -2.28 0.72 0.00 0.35 0.00 0.00 41.96 40.10 1bir s TYR 42 CO 0.49 -0.42 1.73 -0.91 -1.34 0.00 0.00 175.55 175.10 1bir h ASN 43 N 8.27 0.00 -5.21 4.32 4.21 -1.93 -3.37 115.58 121.87 1bir h ASN 43 Ca -0.35 0.00 -0.32 0.00 1.21 0.00 0.00 56.30 56.84 1bir h ASN 43 Cb 1.16 0.00 0.13 0.00 -1.12 0.00 0.00 38.32 38.49 1bir h ASN 43 CO 0.59 0.00 -0.63 -3.20 -1.29 0.00 0.00 177.43 172.90 1bir n ASN 44 N -2.75 -3.98 -0.35 5.81 5.15 -1.26 -4.92 115.26 112.96 1bir n ASN 44 Ca 0.04 -0.51 0.03 0.00 -0.60 0.00 0.00 54.58 53.54 1bir n ASN 44 Cb 0.43 -4.50 0.20 0.00 -0.53 0.00 0.00 39.78 35.38 1bir n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 1bir h TYR 45 N -2.02 1.16 0.00 1.20 0.05 -2.00 -1.47 116.97 113.88 1bir h TYR 45 Ca -0.51 0.03 -0.01 0.00 0.05 0.00 0.00 58.73 58.30 1bir h TYR 45 Cb 1.31 -0.38 -0.00 0.00 1.01 0.00 0.00 36.73 38.67 1bir h TYR 45 CO 0.41 0.59 -0.03 0.93 -1.05 0.00 0.00 178.16 179.01 1bir h GLU 46 N 1.13 0.00 -3.34 4.88 3.07 -1.93 -3.47 114.58 114.92 1bir h GLU 46 Ca 0.43 0.00 -0.17 0.00 -0.50 0.00 0.00 59.36 59.12 1bir h GLU 46 Cb 0.20 0.00 0.07 0.00 -0.84 0.00 0.00 28.75 28.17 1bir h GLU 46 CO -0.17 0.03 -0.32 0.41 -1.40 0.00 0.00 179.01 177.56 1bir n GLY 47 N -1.01 0.21 3.77 -3.84 0.00 -0.55 -4.98 105.19 98.78 1bir n GLY 47 Ca -0.02 -0.25 -0.38 0.00 0.00 0.00 0.00 46.02 45.37 1bir n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1bir s PHE 48 N -3.15 2.99 -1.47 1.61 0.08 -1.26 -4.89 117.98 111.89 1bir s PHE 48 Ca 0.16 1.52 -0.13 0.00 0.12 0.00 0.00 56.93 58.60 1bir s PHE 48 Cb -0.07 -3.46 0.03 0.00 -0.57 0.00 0.00 43.02 38.95 1bir s PHE 48 CO 0.33 -1.53 2.29 -3.47 -0.10 0.00 0.00 175.22 172.74 1bir n ASP 49 N 0.03 4.40 -4.73 1.36 2.03 -1.26 -4.94 116.55 113.44 1bir n ASP 49 Ca 0.04 -2.82 -0.41 0.00 0.52 0.00 0.00 54.79 52.12 1bir n ASP 49 Cb 0.46 -1.64 -0.03 0.00 -0.72 0.00 0.00 41.12 39.18 1bir n ASP 49 CO 0.00 0.00 0.00 -0.36 -1.92 0.00 0.00 177.20 174.92 1bir s PHE 50 N 2.99 3.43 -1.14 -0.67 0.08 -1.26 -4.89 117.98 116.52 1bir s PHE 50 Ca 0.49 1.38 0.29 0.00 0.12 0.00 0.00 56.93 59.21 1bir s PHE 50 Cb 0.14 -3.43 1.18 0.00 -0.57 0.00 0.00 43.02 40.35 1bir s PHE 50 CO -0.08 -1.23 1.87 -1.13 -0.10 0.00 0.00 175.22 174.54 1bir n SER 51 N 2.93 0.12 -4.89 1.36 3.41 -1.26 -4.82 113.62 110.47 1bir n SER 51 Ca 0.06 0.17 -0.35 0.00 -0.26 0.00 0.00 58.87 58.49 1bir n SER 51 Cb 0.45 -0.31 -0.05 0.00 -0.26 0.00 0.00 64.21 64.04 1bir n SER 51 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 1bir s VAL 52 N -2.87 5.36 0.53 -3.33 0.11 -1.26 -5.08 120.40 113.86 1bir s VAL 52 Ca 0.18 0.10 -0.19 0.00 -2.93 0.00 0.00 61.98 59.14 1bir s VAL 52 Cb 0.19 -3.54 -0.07 0.00 -1.53 0.00 0.00 36.38 31.44 1bir s VAL 52 CO 0.54 0.39 1.09 -0.94 -3.33 0.00 0.00 175.10 172.85 1bir s SER 53 N -1.66 5.93 0.86 3.54 1.04 -1.26 -5.02 113.70 117.13 1bir s SER 53 Ca 0.26 2.07 -0.12 0.00 0.48 0.00 0.00 55.95 58.63 1bir s SER 53 Cb -0.13 -2.57 0.14 0.00 0.10 0.00 0.00 66.02 63.56 1bir s SER 53 CO 0.15 -1.07 1.21 -0.94 0.98 0.00 0.00 173.24 173.58 1bir s SER 54 N -1.92 3.89 0.57 7.02 1.04 -1.26 -4.70 113.70 118.35 1bir s SER 54 Ca 0.70 0.43 -0.18 0.00 0.48 0.00 0.00 55.95 57.39 1bir s SER 54 Cb -0.21 -0.73 -0.04 0.00 0.10 0.00 0.00 66.02 65.14 1bir s SER 54 CO 0.25 -2.25 1.10 -2.16 0.98 0.00 0.00 173.24 171.16 1bir s PRO 55 N -5.66 3.26 0.07 4.02 0.04 -1.26 -4.84 135.00 130.64 1bir s PRO 55 Ca 0.68 1.47 0.04 0.00 0.04 0.00 0.00 61.00 63.22 1bir s PRO 55 Cb -0.07 -2.01 -0.04 0.00 0.04 0.00 0.00 34.50 32.42 1bir s PRO 55 CO 0.50 -0.90 0.02 0.71 0.04 0.00 0.00 177.00 177.37 1bir s TYR 56 N -2.04 3.05 0.02 0.56 2.02 -1.26 -3.34 117.35 116.37 1bir s TYR 56 Ca 0.69 0.02 0.03 0.00 -0.37 0.00 0.00 57.07 57.45 1bir s TYR 56 Cb -0.21 -1.58 -0.02 0.00 -0.40 0.00 0.00 41.96 39.75 1bir s TYR 56 CO 0.31 0.49 -0.11 0.71 -1.57 0.00 0.00 175.55 175.38 1bir s TYR 57 N -1.29 0.92 0.07 2.71 2.02 0.47 -0.35 117.35 121.91 1bir s TYR 57 Ca 0.25 -0.31 0.07 0.00 -0.37 0.00 0.00 57.07 56.72 1bir s TYR 57 Cb -0.12 -0.56 -0.04 0.00 -0.40 0.00 0.00 41.96 40.84 1bir s TYR 57 CO 0.18 -0.01 -0.13 -1.83 -1.57 0.00 0.00 175.55 172.19 1bir s GLU 58 N -0.89 2.14 -0.05 -0.62 -1.05 0.22 -1.29 118.70 117.15 1bir s GLU 58 Ca -0.00 -0.98 -0.05 0.00 -0.15 0.00 0.00 54.97 53.79 1bir s GLU 58 Cb -0.07 -2.28 0.01 0.00 -0.44 0.00 0.00 34.13 31.36 1bir s GLU 58 CO 0.01 0.53 0.14 -0.46 0.95 0.00 0.00 175.26 176.42 1bir s TRP 59 N -1.09 -0.15 0.38 4.83 -0.11 -0.65 -2.50 118.94 119.66 1bir s TRP 59 Ca 0.18 0.37 -0.26 0.00 1.22 0.00 0.00 56.10 57.61 1bir s TRP 59 Cb -0.11 0.05 -0.09 0.00 -1.50 0.00 0.00 33.47 31.82 1bir s TRP 59 CO 0.10 -0.07 1.21 -2.14 -4.62 0.00 0.00 176.95 171.43 1bir s PRO 60 N 0.09 4.13 -0.11 5.86 0.02 -1.26 -0.69 135.00 143.04 1bir s PRO 60 Ca -0.00 1.97 0.02 0.00 0.02 0.00 0.00 61.00 63.00 1bir s PRO 60 Cb -0.01 -2.80 -0.01 0.00 0.02 0.00 0.00 34.50 31.70 1bir s PRO 60 CO 0.00 -0.29 -0.18 -1.50 -0.33 0.00 0.00 177.00 174.70 1bir s ILE 61 N -1.31 2.58 -0.12 2.83 2.07 -0.90 -4.57 121.20 121.77 1bir s ILE 61 Ca 0.55 -0.83 -0.06 0.00 -1.41 0.00 0.00 60.65 58.90 1bir s ILE 61 Cb -0.34 -2.04 -0.04 0.00 0.13 0.00 0.00 42.46 40.17 1bir s ILE 61 CO 0.43 0.54 0.08 -0.76 -1.91 0.00 0.00 174.94 173.32 1bir s LEU 62 N 0.32 4.01 0.59 8.50 1.43 -1.26 -4.39 118.68 127.88 1bir s LEU 62 Ca -0.14 0.28 0.36 0.00 -1.03 0.00 0.00 54.13 53.60 1bir s LEU 62 Cb -0.17 -1.97 1.79 0.00 0.03 0.00 0.00 46.19 45.87 1bir s LEU 62 CO 0.07 0.35 2.15 0.77 0.23 0.00 0.00 176.35 179.92 1bir h SER 63 N 5.43 0.00 1.15 2.29 4.64 -1.96 -1.68 113.55 123.43 1bir h SER 63 Ca -0.50 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.82 1bir h SER 63 Cb 1.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.29 1bir h SER 63 CO 0.60 0.03 0.00 0.77 -0.87 0.00 0.00 176.83 177.36 1bir h SER 64 N 0.00 0.00 0.00 4.97 4.64 -1.99 -3.46 113.55 117.71 1bir h SER 64 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1bir h SER 64 Cb 0.28 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.37 1bir h SER 64 CO 0.00 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.57 1bir n GLY 65 N 0.35 1.00 3.79 -0.77 0.00 -0.63 -5.04 105.19 103.89 1bir n GLY 65 Ca 0.02 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.72 1bir n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1bir s ASP 66 N -2.65 5.27 0.09 1.61 1.01 -1.26 -4.98 116.67 115.76 1bir s ASP 66 Ca 0.00 1.84 -0.21 0.00 0.71 0.00 0.00 52.55 54.89 1bir s ASP 66 Cb 0.00 -2.53 -0.07 0.00 1.01 0.00 0.00 42.92 41.33 1bir s ASP 66 CO 0.00 -1.52 0.61 -0.69 0.21 0.00 0.00 175.17 173.79 1bir s VAL 67 N -2.61 4.67 0.19 -1.27 1.01 -1.26 -4.24 120.40 116.90 1bir s VAL 67 Ca 0.63 1.32 -0.32 0.00 0.00 0.00 0.00 61.98 63.61 1bir s VAL 67 Cb -0.17 -3.95 -0.12 0.00 0.00 0.00 0.00 36.38 32.13 1bir s VAL 67 CO 0.45 0.54 1.70 0.00 0.00 0.00 0.00 175.10 177.79 1bir n TYR 68 N 1.77 2.63 -1.87 5.22 9.36 -1.26 -4.91 117.16 128.11 1bir n TYR 68 Ca -0.09 0.07 0.03 0.00 3.32 0.00 0.00 57.90 61.23 1bir n TYR 68 Cb 0.50 -2.65 0.04 0.00 -0.63 0.00 0.00 39.34 36.60 1bir n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 1bir n SER 69 N 4.00 0.63 0.00 2.98 3.41 -1.26 -5.06 113.62 118.32 1bir n SER 69 Ca 0.16 -2.27 0.00 0.00 -0.26 0.00 0.00 58.87 56.50 1bir n SER 69 Cb 0.34 -0.27 0.00 0.00 -0.26 0.00 0.00 64.21 64.02 1bir n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1bir n GLY 70 N -0.26 1.63 6.54 5.00 0.00 -1.26 -4.75 105.19 112.09 1bir n GLY 70 Ca 0.04 -2.20 0.00 0.00 0.00 0.00 0.00 46.02 43.86 1bir n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1bir n GLY 71 N -0.62 -1.60 3.67 -0.02 0.00 -1.26 -4.82 105.19 100.54 1bir n GLY 71 Ca 0.00 -1.37 -0.42 0.00 0.00 0.00 0.00 46.02 44.23 1bir n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1bir s SER 72 N -4.00 6.71 0.00 1.61 0.15 -1.26 -4.76 113.70 112.14 1bir s SER 72 Ca 0.00 2.21 0.29 0.00 0.70 0.00 0.00 55.95 59.15 1bir s SER 72 Cb 0.00 -2.54 1.29 0.00 -1.71 0.00 0.00 66.02 63.06 1bir s SER 72 CO 0.00 -0.88 1.92 -0.81 1.20 0.00 0.00 173.24 174.67 1bir n PRO 73 N 6.59 0.37 0.00 5.44 -0.04 -1.26 -5.04 135.00 141.07 1bir n PRO 73 Ca 0.16 -0.07 0.00 0.00 -0.04 0.00 0.00 63.50 63.55 1bir n PRO 73 Cb 0.43 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.39 1bir n PRO 73 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1bir n GLY 74 N 1.35 -0.22 0.12 0.55 0.00 -1.26 -4.40 105.19 101.33 1bir n GLY 74 Ca 0.12 -1.04 0.05 0.00 0.00 0.00 0.00 46.02 45.15 1bir n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1bir n ALA 75 N 2.62 3.18 -2.89 4.61 0.00 -1.26 -5.02 120.51 121.75 1bir n ALA 75 Ca 0.00 -0.38 -0.33 0.00 0.00 0.00 0.00 53.44 52.73 1bir n ALA 75 Cb 0.00 -0.40 -0.05 0.00 0.00 0.00 0.00 19.45 19.00 1bir n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1bir s ASP 76 N -1.77 6.30 -0.01 0.00 1.01 -1.26 -1.53 116.67 119.41 1bir s ASP 76 Ca 0.07 0.33 -0.01 0.00 0.71 0.00 0.00 52.55 53.64 1bir s ASP 76 Cb 0.09 -1.96 0.00 0.00 1.01 0.00 0.00 42.92 42.06 1bir s ASP 76 CO 0.37 0.26 0.04 -0.13 0.21 0.00 0.00 175.17 175.92 1bir s ARG 77 N -1.93 0.06 -0.10 8.23 1.81 0.04 -2.12 118.95 124.93 1bir s ARG 77 Ca 0.27 0.03 -0.11 0.00 -1.72 0.00 0.00 55.73 54.20 1bir s ARG 77 Cb -0.13 0.03 -0.05 0.00 -0.45 0.00 0.00 34.95 34.35 1bir s ARG 77 CO 0.18 -0.01 0.25 0.14 -0.68 0.00 0.00 175.30 175.18 1bir s VAL 78 N -0.04 5.32 -0.13 3.52 -7.23 0.14 -0.84 120.40 121.15 1bir s VAL 78 Ca -0.01 0.45 0.01 0.00 -1.81 0.00 0.00 61.98 60.63 1bir s VAL 78 Cb -0.01 -3.54 -0.00 0.00 0.56 0.00 0.00 36.38 33.39 1bir s VAL 78 CO 0.00 0.54 -0.17 -0.69 -0.31 0.00 0.00 175.10 174.47 1bir s VAL 79 N -0.58 2.57 0.18 1.32 1.01 -0.07 -1.63 120.40 123.20 1bir s VAL 79 Ca 0.17 -0.82 0.01 0.00 0.00 0.00 0.00 61.98 61.34 1bir s VAL 79 Cb -0.13 -2.05 -0.05 0.00 0.00 0.00 0.00 36.38 34.15 1bir s VAL 79 CO 0.06 0.53 0.05 0.72 0.00 0.00 0.00 175.10 176.46 1bir s PHE 80 N 0.53 1.20 0.19 5.22 -0.12 -0.42 -0.56 117.98 124.03 1bir s PHE 80 Ca -0.11 -1.14 0.01 0.00 -0.05 0.00 0.00 56.93 55.65 1bir s PHE 80 Cb -0.16 -0.68 0.01 0.00 -0.63 0.00 0.00 43.02 41.56 1bir s PHE 80 CO 0.04 -0.35 0.11 0.27 -0.05 0.00 0.00 175.22 175.24 1bir n ASN 81 N -0.26 1.82 -0.00 1.98 0.23 -0.53 -0.39 115.26 118.11 1bir n ASN 81 Ca -0.04 -1.69 0.17 0.00 -0.53 0.00 0.00 54.58 52.49 1bir n ASN 81 Cb 0.64 0.02 0.63 0.00 -2.08 0.00 0.00 39.78 38.99 1bir n ASN 81 CO 0.00 0.00 0.00 -0.33 -0.93 0.00 0.00 177.26 176.00 1bir h GLU 82 N 0.00 0.12 -0.30 -3.83 4.39 -1.83 -1.35 114.58 111.77 1bir h GLU 82 Ca -0.13 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.56 1bir h GLU 82 Cb 0.44 -0.03 0.00 0.00 -0.10 0.00 0.00 28.75 29.07 1bir h GLU 82 CO 0.20 0.08 0.00 0.09 -1.16 0.00 0.00 179.01 178.22 1bir n ASN 83 N -4.42 1.66 -2.83 1.42 5.03 -1.26 -4.91 115.26 109.95 1bir n ASN 83 Ca 0.09 -1.96 -0.19 0.00 0.87 0.00 0.00 54.58 53.38 1bir n ASN 83 Cb 0.49 -0.20 0.05 0.00 -1.02 0.00 0.00 39.78 39.11 1bir n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 1bir n ASN 84 N 0.40 -5.55 -4.87 6.41 4.05 -0.51 -5.01 115.26 110.18 1bir n ASN 84 Ca 0.11 -0.35 -0.36 0.00 0.45 0.00 0.00 54.58 54.43 1bir n ASN 84 Cb 0.27 -4.28 -0.06 0.00 1.23 0.00 0.00 39.78 36.94 1bir n ASN 84 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 177.26 173.11 1bir s GLN 85 N -5.81 3.41 -0.04 1.20 -0.21 -1.26 -4.89 119.66 112.06 1bir s GLN 85 Ca 0.38 -0.17 -0.30 0.00 0.02 0.00 0.00 55.36 55.29 1bir s GLN 85 Cb -0.17 -3.15 -0.03 0.00 1.00 0.00 0.00 33.01 30.66 1bir s GLN 85 CO 0.46 0.76 1.08 -1.17 -2.12 0.00 0.00 175.29 174.30 1bir s LEU 86 N -1.12 4.31 -0.21 2.90 1.98 -1.26 -1.45 118.68 123.82 1bir s LEU 86 Ca 0.16 1.71 -0.12 0.00 -2.89 0.00 0.00 54.13 52.99 1bir s LEU 86 Cb -0.12 -3.56 -0.19 0.00 0.66 0.00 0.00 46.19 42.98 1bir s LEU 86 CO 0.05 -0.43 0.04 0.00 -1.89 0.00 0.00 176.35 174.13 1bir n ALA 87 N 4.59 1.01 0.00 5.97 0.00 0.28 -4.81 120.51 127.55 1bir n ALA 87 Ca 0.09 -0.76 0.00 0.00 0.00 0.00 0.00 53.44 52.77 1bir n ALA 87 Cb 0.48 -0.35 0.00 0.00 0.00 0.00 0.00 19.45 19.58 1bir n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1bir n GLY 88 N 1.66 -1.25 3.05 0.00 0.00 -1.10 -4.70 105.19 102.85 1bir n GLY 88 Ca -0.40 -1.01 -0.28 0.00 0.00 0.00 0.00 46.02 44.34 1bir n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1bir s VAL 89 N -2.16 1.43 0.31 1.61 1.01 -1.26 -0.89 120.40 120.45 1bir s VAL 89 Ca 0.00 -0.61 0.04 0.00 0.00 0.00 0.00 61.98 61.41 1bir s VAL 89 Cb 0.00 -1.31 -0.06 0.00 0.00 0.00 0.00 36.38 35.00 1bir s VAL 89 CO 0.00 0.43 0.04 0.27 0.00 0.00 0.00 175.10 175.84 1bir s ILE 90 N 0.97 1.22 0.02 2.22 -4.36 -0.02 -1.21 121.20 120.06 1bir s ILE 90 Ca -0.07 -2.02 -0.15 0.00 -0.26 0.00 0.00 60.65 58.15 1bir s ILE 90 Cb -0.15 -2.70 0.02 0.00 1.25 0.00 0.00 42.46 40.88 1bir s ILE 90 CO -0.01 -0.07 0.33 0.28 0.24 0.00 0.00 174.94 175.70 1bir s THR 91 N -3.28 0.07 -0.74 8.37 -1.32 0.20 -0.78 115.64 118.17 1bir s THR 91 Ca 0.35 -0.57 0.24 0.00 -1.21 0.00 0.00 61.69 60.51 1bir s THR 91 Cb 0.08 -0.82 0.03 0.00 -1.51 0.00 0.00 72.50 70.28 1bir s THR 91 CO 0.14 -0.31 1.34 1.41 -2.21 0.00 0.00 174.62 174.99 1bir n HIS 92 N 0.83 0.38 -2.04 9.09 8.25 -0.58 -0.77 115.22 130.38 1bir n HIS 92 Ca -0.20 0.11 -0.42 0.00 -0.26 0.00 0.00 57.72 56.95 1bir n HIS 92 Cb 0.58 -0.53 -0.03 0.00 1.12 0.00 0.00 29.99 31.13 1bir n HIS 92 CO 0.00 0.00 0.00 0.99 0.64 0.00 0.00 176.34 177.97 1bir s THR 93 N -3.12 3.18 0.00 1.59 2.01 -1.26 -2.06 115.64 115.98 1bir s THR 93 Ca 0.07 0.69 0.00 0.00 0.31 0.00 0.00 61.69 62.77 1bir s THR 93 Cb 0.15 -3.45 0.00 0.00 0.01 0.00 0.00 72.50 69.21 1bir s THR 93 CO 0.72 0.01 0.00 0.61 -0.69 0.00 0.00 174.62 175.27 1bir n GLY 94 N 3.80 0.76 3.35 4.40 0.00 -1.26 -4.78 105.19 111.45 1bir n GLY 94 Ca 0.14 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.85 1bir n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1bir s ALA 95 N -2.84 2.27 0.42 4.61 0.00 -0.87 -4.98 121.76 120.36 1bir s ALA 95 Ca 0.00 -1.13 -0.24 0.00 0.00 0.00 0.00 51.96 50.58 1bir s ALA 95 Cb 0.00 -0.60 -0.08 0.00 0.00 0.00 0.00 23.12 22.44 1bir s ALA 95 CO 0.00 0.54 1.19 -1.12 0.00 0.00 0.00 175.76 176.37 1bir s SER 96 N -0.78 6.34 1.01 0.00 0.01 -1.26 -4.70 113.70 114.32 1bir s SER 96 Ca 0.11 2.39 0.00 0.00 1.31 0.00 0.00 55.95 59.76 1bir s SER 96 Cb -0.10 -2.61 0.00 0.00 0.21 0.00 0.00 66.02 63.51 1bir s SER 96 CO 0.00 -0.81 0.00 0.61 0.41 0.00 0.00 173.24 173.45 1bir n GLY 97 N 0.58 2.68 1.08 3.44 0.00 -1.26 -1.31 105.19 110.40 1bir n GLY 97 Ca 0.05 0.33 0.10 0.00 0.00 0.00 0.00 46.02 46.50 1bir n GLY 97 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1bir n ASN 98 N 6.38 3.53 -4.62 1.61 5.03 -1.26 -5.00 115.26 120.94 1bir n ASN 98 Ca 0.00 -1.99 -0.29 0.00 0.87 0.00 0.00 54.58 53.17 1bir n ASN 98 Cb 0.00 -0.38 0.17 0.00 -1.02 0.00 0.00 39.78 38.56 1bir n ASN 98 CO 0.00 0.00 0.00 0.20 -1.83 0.00 0.00 177.26 175.63 1bir s ASN 99 N -1.03 2.68 0.04 6.41 -0.87 -0.43 -5.02 114.94 116.72 1bir s ASN 99 Ca 0.39 1.03 -0.01 0.00 -1.57 0.00 0.00 52.86 52.70 1bir s ASN 99 Cb 0.20 -1.62 -0.03 0.00 -0.02 0.00 0.00 41.25 39.78 1bir s ASN 99 CO 0.27 -3.08 -0.03 0.00 -2.57 0.00 0.00 177.10 171.69 1bir s ALA 100 N -3.08 0.39 0.18 0.60 0.00 -1.26 -4.46 121.76 114.13 1bir s ALA 100 Ca 0.66 -1.02 0.06 0.00 0.00 0.00 0.00 51.96 51.65 1bir s ALA 100 Cb -0.16 0.23 -0.05 0.00 0.00 0.00 0.00 23.12 23.14 1bir s ALA 100 CO 0.56 -0.31 -0.11 0.14 0.00 0.00 0.00 175.76 176.05 1bir s VAL 101 N -3.17 1.40 0.41 0.00 -7.23 0.05 -4.95 120.40 106.92 1bir s VAL 101 Ca -0.00 -2.12 -0.20 0.00 -1.81 0.00 0.00 61.98 57.85 1bir s VAL 101 Cb 0.02 -1.99 -0.11 0.00 0.56 0.00 0.00 36.38 34.87 1bir s VAL 101 CO -0.07 -0.64 0.92 -1.61 -0.31 0.00 0.00 175.10 173.39 1bir s GLU 102 N -3.72 4.19 -0.06 4.82 2.02 -1.26 -0.62 118.70 124.07 1bir s GLU 102 Ca 0.20 1.05 -0.24 0.00 0.02 0.00 0.00 54.97 56.01 1bir s GLU 102 Cb 0.02 -2.22 -0.04 0.00 0.10 0.00 0.00 34.13 31.99 1bir s GLU 102 CO 0.04 -0.00 0.72 0.00 0.02 0.00 0.00 175.26 176.03