#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rn4 h ASP 3 N 8.65 0.09 -3.47 0.00 3.32 -1.62 -3.42 116.42 119.96 1rn4 h ASP 3 Ca 0.17 -0.05 -0.41 0.00 0.02 0.00 0.00 57.03 56.76 1rn4 h ASP 3 Cb 1.01 -0.02 -0.34 0.00 0.22 0.00 0.00 39.33 40.20 1rn4 h ASP 3 CO 1.09 0.68 -0.77 -0.31 -1.72 0.00 0.00 179.24 178.21 1rn4 s TYR 4 N -3.65 0.74 -0.19 4.55 1.51 -0.11 -4.95 117.35 115.25 1rn4 s TYR 4 Ca -0.02 -0.20 0.01 0.00 -1.01 0.00 0.00 57.07 55.85 1rn4 s TYR 4 Cb 0.12 -0.65 0.03 0.00 -0.11 0.00 0.00 41.96 41.36 1rn4 s TYR 4 CO 0.77 -0.18 -0.14 -0.08 -1.11 0.00 0.00 175.55 174.81 1rn4 s THR 5 N 0.86 1.81 -0.89 -0.71 -1.32 -1.26 -0.59 115.64 113.54 1rn4 s THR 5 Ca -0.12 -0.99 -0.03 0.00 -1.21 0.00 0.00 61.69 59.35 1rn4 s THR 5 Cb -0.14 -1.78 0.22 0.00 -1.51 0.00 0.00 72.50 69.29 1rn4 s THR 5 CO 0.00 0.30 0.79 0.00 -2.21 0.00 0.00 174.62 173.50 1rn4 n GLY 7 N 2.46 3.10 0.31 0.00 0.00 -1.26 -1.69 105.19 108.11 1rn4 n GLY 7 Ca 0.21 -0.18 0.17 0.00 0.00 0.00 0.00 46.02 46.21 1rn4 n GLY 7 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1rn4 h SER 8 N 0.00 0.00 -3.36 1.61 0.02 -2.03 -3.44 113.55 106.35 1rn4 h SER 8 Ca 0.00 0.00 -0.60 0.00 -0.84 0.00 0.00 61.79 60.35 1rn4 h SER 8 Cb 0.00 0.00 -0.12 0.00 0.14 0.00 0.00 62.40 62.42 1rn4 h SER 8 CO 0.00 0.00 -0.44 0.20 -1.14 0.00 0.00 176.83 175.45 1rn4 s ASN 9 N -5.87 6.25 -0.17 3.07 0.01 -0.68 -5.09 114.94 112.46 1rn4 s ASN 9 Ca -0.05 0.28 -0.05 0.00 -0.71 0.00 0.00 52.86 52.33 1rn4 s ASN 9 Cb 0.15 -2.12 -0.03 0.00 0.41 0.00 0.00 41.25 39.65 1rn4 s ASN 9 CO 0.52 0.12 -0.00 0.00 -1.51 0.00 0.00 177.10 176.22 1rn4 s TYR 11 N 0.42 1.46 0.57 0.00 2.02 0.24 -4.99 117.35 117.07 1rn4 s TYR 11 Ca -0.01 -0.29 -0.06 0.00 -0.37 0.00 0.00 57.07 56.34 1rn4 s TYR 11 Cb -0.14 -0.94 0.00 0.00 -0.40 0.00 0.00 41.96 40.48 1rn4 s TYR 11 CO 0.02 -0.03 0.87 -1.54 -1.57 0.00 0.00 175.55 173.30 1rn4 s SER 12 N -0.35 5.72 0.52 2.29 1.04 -1.25 -0.94 113.70 120.74 1rn4 s SER 12 Ca 0.06 0.74 0.17 0.00 0.48 0.00 0.00 55.95 57.39 1rn4 s SER 12 Cb -0.07 -1.80 1.28 0.00 0.10 0.00 0.00 66.02 65.54 1rn4 s SER 12 CO -0.00 -0.97 2.15 0.28 0.98 0.00 0.00 173.24 175.68 1rn4 h SER 13 N -0.09 0.00 -0.20 7.02 0.02 -1.94 -1.46 113.55 116.90 1rn4 h SER 13 Ca -0.46 0.00 -0.12 0.00 -0.84 0.00 0.00 61.79 60.37 1rn4 h SER 13 Cb 1.25 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.79 1rn4 h SER 13 CO 0.61 0.01 -0.35 -1.28 -1.14 0.00 0.00 176.83 174.68 1rn4 h SER 14 N 0.00 0.65 -0.68 3.07 0.87 -1.97 0.82 113.55 116.32 1rn4 h SER 14 Ca -0.00 -0.54 -0.02 0.00 -1.23 0.00 0.00 61.79 60.00 1rn4 h SER 14 Cb 0.01 -0.19 -0.03 0.00 -0.44 0.00 0.00 62.40 61.76 1rn4 h SER 14 CO 0.00 1.06 0.33 0.44 -0.53 0.00 0.00 176.83 178.13 1rn4 h ASP 15 N 0.25 0.88 -0.35 6.23 3.32 -1.69 -1.90 116.42 123.17 1rn4 h ASP 15 Ca 0.01 -0.13 -0.06 0.00 0.02 0.00 0.00 57.03 56.87 1rn4 h ASP 15 Cb 0.94 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 40.25 1rn4 h ASP 15 CO 0.08 0.77 -0.01 0.58 -1.72 0.00 0.00 179.24 178.94 1rn4 h VAL 16 N 0.94 1.26 0.00 -1.35 2.07 -1.08 -2.43 116.25 115.66 1rn4 h VAL 16 Ca 0.23 -1.00 -0.07 0.00 0.82 0.00 0.00 66.70 66.68 1rn4 h VAL 16 Cb 0.11 1.21 -0.01 0.00 -1.52 0.00 0.00 31.29 31.08 1rn4 h VAL 16 CO -0.03 0.33 -0.34 0.77 0.02 0.00 0.00 177.57 178.32 1rn4 h SER 17 N 0.44 0.00 -0.11 0.57 4.64 -0.56 0.65 113.55 119.18 1rn4 h SER 17 Ca 0.10 0.00 -0.04 0.00 -0.47 0.00 0.00 61.79 61.38 1rn4 h SER 17 Cb 0.47 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.56 1rn4 h SER 17 CO 0.02 0.34 -0.10 0.74 -0.87 0.00 0.00 176.83 176.96 1rn4 h THR 18 N 0.00 1.35 -0.27 2.95 2.02 -1.25 -1.25 112.91 116.46 1rn4 h THR 18 Ca -0.00 -1.24 -0.01 0.00 0.77 0.00 0.00 66.41 65.93 1rn4 h THR 18 Cb 0.62 1.93 -0.01 0.00 -1.74 0.00 0.00 68.15 68.96 1rn4 h THR 18 CO 0.04 0.35 0.14 0.00 0.37 0.00 0.00 175.52 176.42 1rn4 h ALA 19 N 0.59 0.35 -0.87 6.16 0.00 -1.28 -2.34 119.26 121.87 1rn4 h ALA 19 Ca 0.02 -0.09 0.05 0.00 0.00 0.00 0.00 54.91 54.89 1rn4 h ALA 19 Cb 0.61 -0.11 -0.06 0.00 0.00 0.00 0.00 17.79 18.23 1rn4 h ALA 19 CO 0.03 -0.09 0.55 0.37 0.00 0.00 0.00 179.25 180.10 1rn4 h GLN 20 N 0.31 0.98 -0.12 0.00 4.15 -0.80 -1.85 115.11 117.79 1rn4 h GLN 20 Ca 0.09 -0.06 -0.05 0.00 0.77 0.00 0.00 58.65 59.41 1rn4 h GLN 20 Cb 0.11 -0.22 -0.01 0.00 0.21 0.00 0.00 27.48 27.57 1rn4 h GLN 20 CO -0.01 0.65 -0.15 0.00 -1.93 0.00 0.00 178.83 177.39 1rn4 h ALA 21 N 1.39 1.55 -0.09 3.38 0.00 -1.00 0.26 119.26 124.75 1rn4 h ALA 21 Ca 0.37 -0.20 -0.14 0.00 0.00 0.00 0.00 54.91 54.94 1rn4 h ALA 21 Cb 0.12 -0.07 0.01 0.00 0.00 0.00 0.00 17.79 17.85 1rn4 h ALA 21 CO -0.16 0.33 -0.49 0.00 0.00 0.00 0.00 179.25 178.93 1rn4 h ALA 22 N 1.68 0.18 -0.62 0.00 0.00 -0.85 -1.66 119.26 118.00 1rn4 h ALA 22 Ca 0.04 -0.50 -0.07 0.00 0.00 0.00 0.00 54.91 54.37 1rn4 h ALA 22 Cb 0.37 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.13 1rn4 h ALA 22 CO 0.02 0.36 0.12 0.78 0.00 0.00 0.00 179.25 180.53 1rn4 h GLY 23 N 0.08 1.08 1.06 0.00 0.00 -0.93 -2.72 103.07 101.64 1rn4 h GLY 23 Ca -0.04 -0.68 -0.13 0.00 0.00 0.00 0.00 47.33 46.48 1rn4 h GLY 23 CO 0.10 0.63 -0.29 -1.82 0.00 0.00 0.00 176.54 175.17 1rn4 h TYR 24 N 0.95 1.03 -0.47 5.60 3.20 -0.45 -0.51 116.97 126.33 1rn4 h TYR 24 Ca 0.19 -0.29 0.05 0.00 3.14 0.00 0.00 58.73 61.83 1rn4 h TYR 24 Cb 0.39 -0.22 -0.05 0.00 1.54 0.00 0.00 36.73 38.38 1rn4 h TYR 24 CO 0.03 1.08 0.20 -0.22 -1.64 0.00 0.00 178.16 177.61 1rn4 h LYS 25 N 0.68 0.39 -0.64 1.82 3.11 -1.14 0.43 116.57 121.22 1rn4 h LYS 25 Ca 0.07 -0.02 -0.08 0.00 -2.81 0.00 0.00 60.65 57.81 1rn4 h LYS 25 Cb 0.87 -0.09 -0.03 0.00 -1.00 0.00 0.00 32.23 31.98 1rn4 h LYS 25 CO 0.08 0.26 0.08 -0.07 -2.81 0.00 0.00 179.45 176.99 1rn4 h LEU 26 N 0.40 1.01 -0.28 5.20 3.38 -1.37 -2.14 115.31 121.51 1rn4 h LEU 26 Ca 0.21 -0.25 0.00 0.00 0.09 0.00 0.00 57.88 57.94 1rn4 h LEU 26 Cb 0.17 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.64 1rn4 h LEU 26 CO -0.19 1.02 0.18 -0.74 0.09 0.00 0.00 178.44 178.80 1rn4 h HIS 27 N 0.98 0.37 -0.05 1.13 2.76 -0.27 0.87 115.15 120.95 1rn4 h HIS 27 Ca 0.19 0.00 -0.04 0.00 -2.20 0.00 0.00 60.37 58.32 1rn4 h HIS 27 Cb 0.45 -0.12 -0.01 0.00 1.55 0.00 0.00 27.41 29.28 1rn4 h HIS 27 CO 0.03 0.25 -0.17 0.93 -1.30 0.00 0.00 177.93 177.68 1rn4 h GLU 28 N 0.37 0.07 0.00 5.26 5.08 0.31 -1.42 114.58 124.25 1rn4 h GLU 28 Ca 0.10 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.45 1rn4 h GLU 28 Cb -0.01 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.23 1rn4 h GLU 28 CO -0.02 0.24 0.00 -0.25 -1.00 0.00 0.00 179.01 177.98 1rn4 n ASP 29 N -4.31 0.47 -0.05 1.42 8.00 -0.70 -4.90 116.55 116.49 1rn4 n ASP 29 Ca -0.02 0.55 -0.01 0.00 0.71 0.00 0.00 54.79 56.03 1rn4 n ASP 29 Cb 0.25 -0.68 -0.00 0.00 -0.02 0.00 0.00 41.12 40.67 1rn4 n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1rn4 n GLY 30 N 1.18 0.45 3.92 0.44 0.00 0.22 -5.03 105.19 106.38 1rn4 n GLY 30 Ca 0.06 -0.79 -0.29 0.00 0.00 0.00 0.00 46.02 44.99 1rn4 n GLY 30 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1rn4 s GLU 31 N -1.57 3.50 0.06 1.61 2.56 -0.74 -5.03 118.70 119.10 1rn4 s GLU 31 Ca 0.00 -0.36 0.01 0.00 0.00 0.00 0.00 54.97 54.62 1rn4 s GLU 31 Cb 0.00 -2.92 -0.03 0.00 2.00 0.00 0.00 34.13 33.17 1rn4 s GLU 31 CO 0.00 0.50 -0.06 0.99 -0.56 0.00 0.00 175.26 176.13 1rn4 s THR 32 N -1.69 0.48 0.04 -1.70 2.01 -1.26 -4.39 115.64 109.13 1rn4 s THR 32 Ca 0.37 -1.47 0.02 0.00 0.31 0.00 0.00 61.69 60.93 1rn4 s THR 32 Cb -0.12 -1.07 -0.02 0.00 0.01 0.00 0.00 72.50 71.30 1rn4 s THR 32 CO 0.28 -0.67 -0.07 0.54 -0.69 0.00 0.00 174.62 174.01 1rn4 s VAL 33 N -2.57 0.52 0.00 3.82 0.11 0.51 -4.88 120.40 117.91 1rn4 s VAL 33 Ca -0.01 -0.97 0.00 0.00 -2.93 0.00 0.00 61.98 58.07 1rn4 s VAL 33 Cb -0.02 -0.57 0.00 0.00 -1.53 0.00 0.00 36.38 34.26 1rn4 s VAL 33 CO -0.03 -0.32 0.00 0.61 -3.33 0.00 0.00 175.10 172.02 1rn4 n GLY 34 N 1.64 -1.33 0.21 6.54 0.00 -1.26 -1.46 105.19 109.53 1rn4 n GLY 34 Ca -0.22 -1.58 -0.02 0.00 0.00 0.00 0.00 46.02 44.20 1rn4 n GLY 34 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1rn4 h SER 35 N 0.00 0.18 -0.06 1.61 0.02 -1.98 -0.86 113.55 112.45 1rn4 h SER 35 Ca 0.00 0.07 0.00 0.00 -0.84 0.00 0.00 61.79 61.02 1rn4 h SER 35 Cb 0.00 0.05 0.00 0.00 0.14 0.00 0.00 62.40 62.59 1rn4 h SER 35 CO 0.00 0.13 0.00 0.59 -1.14 0.00 0.00 176.83 176.41 1rn4 n ASN 36 N -5.01 0.44 -3.69 3.07 3.02 -1.26 -4.97 115.26 106.86 1rn4 n ASN 36 Ca 0.06 -1.76 -0.22 0.00 -0.03 0.00 0.00 54.58 52.63 1rn4 n ASN 36 Cb 0.22 -0.04 0.00 0.00 -0.61 0.00 0.00 39.78 39.34 1rn4 n ASN 36 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 1rn4 n SER 37 N -0.37 -5.28 -4.88 6.41 7.64 -0.33 -4.89 113.62 111.93 1rn4 n SER 37 Ca 0.08 -0.85 -0.32 0.00 1.01 0.00 0.00 58.87 58.80 1rn4 n SER 37 Cb 0.10 -2.24 -0.05 0.00 -1.01 0.00 0.00 64.21 61.01 1rn4 n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1rn4 s TYR 38 N -3.01 3.43 0.55 1.43 2.02 -0.53 -3.95 117.35 117.28 1rn4 s TYR 38 Ca 0.02 0.87 -0.18 0.00 -0.37 0.00 0.00 57.07 57.41 1rn4 s TYR 38 Cb -0.01 -2.26 -0.06 0.00 -0.40 0.00 0.00 41.96 39.24 1rn4 s TYR 38 CO 0.88 0.25 1.07 -1.25 -1.57 0.00 0.00 175.55 174.93 1rn4 s PRO 39 N -2.88 3.48 0.16 -1.71 0.04 -1.26 -0.37 135.00 132.46 1rn4 s PRO 39 Ca 0.47 1.35 -0.05 0.00 0.04 0.00 0.00 61.00 62.81 1rn4 s PRO 39 Cb -0.11 -2.05 -0.02 0.00 0.04 0.00 0.00 34.50 32.36 1rn4 s PRO 39 CO 0.22 -0.70 0.19 -3.38 0.04 0.00 0.00 177.00 173.36 1rn4 s HIS 40 N -2.14 0.64 0.46 0.56 -3.43 -1.13 -4.92 115.29 105.33 1rn4 s HIS 40 Ca 0.67 -1.00 -0.25 0.00 -0.80 0.00 0.00 55.06 53.68 1rn4 s HIS 40 Cb -0.18 -0.26 -0.08 0.00 -1.43 0.00 0.00 32.58 30.63 1rn4 s HIS 40 CO 0.29 -0.64 1.39 1.63 -2.00 0.00 0.00 174.74 175.41 1rn4 n LYS 41 N -0.17 2.11 -4.18 -0.38 4.76 -1.26 0.06 118.16 119.10 1rn4 n LYS 41 Ca -0.06 0.76 -0.34 0.00 -2.87 0.00 0.00 58.31 55.80 1rn4 n LYS 41 Cb 0.63 -2.58 -0.15 0.00 -1.84 0.00 0.00 35.03 31.09 1rn4 n LYS 41 CO 0.00 0.00 0.00 -0.47 -1.37 0.00 0.00 177.40 175.56 1rn4 s TYR 42 N -1.21 2.83 -1.98 2.13 5.04 -0.31 -4.71 117.35 119.15 1rn4 s TYR 42 Ca 0.63 -1.25 0.27 0.00 -2.44 0.00 0.00 57.07 54.28 1rn4 s TYR 42 Cb -0.45 -1.97 0.88 0.00 0.35 0.00 0.00 41.96 40.77 1rn4 s TYR 42 CO 0.56 -0.63 1.64 0.09 -1.34 0.00 0.00 175.55 175.87 1rn4 n ASN 43 N 4.51 1.14 -3.72 4.32 4.13 -1.26 -4.11 115.26 120.26 1rn4 n ASN 43 Ca -0.20 -1.06 -0.22 0.00 1.68 0.00 0.00 54.58 54.78 1rn4 n ASN 43 Cb 0.51 0.08 0.03 0.00 -1.54 0.00 0.00 39.78 38.86 1rn4 n ASN 43 CO 0.00 0.00 0.00 -3.20 0.28 0.00 0.00 177.26 174.34 1rn4 n ASN 44 N -0.41 -1.31 0.17 6.41 5.15 -1.26 -4.86 115.26 119.15 1rn4 n ASN 44 Ca 0.14 -0.85 0.13 0.00 -0.60 0.00 0.00 54.58 53.41 1rn4 n ASN 44 Cb 0.35 -3.93 0.41 0.00 -0.53 0.00 0.00 39.78 36.07 1rn4 n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 1rn4 h TYR 45 N -1.85 0.00 0.00 1.20 0.05 -1.99 -2.59 116.97 111.79 1rn4 h TYR 45 Ca -0.62 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.16 1rn4 h TYR 45 Cb 1.36 0.00 0.00 0.00 1.01 0.00 0.00 36.73 39.10 1rn4 h TYR 45 CO 0.46 0.00 0.00 0.93 -1.05 0.00 0.00 178.16 178.50 1rn4 h GLU 46 N 0.00 0.00 -4.60 4.88 3.07 -1.93 -3.47 114.58 112.53 1rn4 h GLU 46 Ca 0.00 0.00 -0.28 0.00 -0.50 0.00 0.00 59.36 58.58 1rn4 h GLU 46 Cb 0.69 0.00 0.11 0.00 -0.84 0.00 0.00 28.75 28.71 1rn4 h GLU 46 CO 0.00 0.00 -0.52 0.41 -1.40 0.00 0.00 179.01 177.50 1rn4 n GLY 47 N 0.07 -0.15 3.77 -3.84 0.00 -0.98 -5.00 105.19 99.06 1rn4 n GLY 47 Ca 0.02 -0.01 -0.36 0.00 0.00 0.00 0.00 46.02 45.67 1rn4 n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1rn4 s PHE 48 N -3.24 2.70 -0.77 1.61 0.08 -1.26 -4.97 117.98 112.13 1rn4 s PHE 48 Ca 0.31 1.53 -0.15 0.00 0.12 0.00 0.00 56.93 58.73 1rn4 s PHE 48 Cb -0.13 -3.38 0.18 0.00 -0.57 0.00 0.00 43.02 39.12 1rn4 s PHE 48 CO 0.54 -1.70 0.76 -0.51 -0.10 0.00 0.00 175.22 174.21 1rn4 s ASP 49 N -1.52 6.60 0.38 1.36 1.01 -1.26 -5.02 116.67 118.22 1rn4 s ASP 49 Ca 0.69 -2.34 -0.10 0.00 0.71 0.00 0.00 52.55 51.52 1rn4 s ASP 49 Cb -0.28 -2.24 -0.06 0.00 1.01 0.00 0.00 42.92 41.35 1rn4 s ASP 49 CO 0.32 -0.73 0.73 -0.36 0.21 0.00 0.00 175.17 175.34 1rn4 s PHE 50 N 0.95 3.47 -1.06 4.23 0.08 -1.26 -5.00 117.98 119.39 1rn4 s PHE 50 Ca 0.17 0.97 0.27 0.00 0.12 0.00 0.00 56.93 58.46 1rn4 s PHE 50 Cb -0.14 -2.38 0.88 0.00 -0.57 0.00 0.00 43.02 40.81 1rn4 s PHE 50 CO -0.06 -0.06 1.68 -1.13 -0.10 0.00 0.00 175.22 175.55 1rn4 n SER 51 N -1.23 0.29 -4.29 1.36 3.41 -1.26 -4.88 113.62 107.02 1rn4 n SER 51 Ca 0.02 0.04 -0.16 0.00 -0.26 0.00 0.00 58.87 58.51 1rn4 n SER 51 Cb 0.54 -0.10 -0.10 0.00 -0.26 0.00 0.00 64.21 64.29 1rn4 n SER 51 CO 0.00 0.00 0.00 0.68 -0.16 0.00 0.00 175.04 175.56 1rn4 s VAL 52 N -2.95 1.34 0.44 -3.33 -7.23 -1.26 -5.10 120.40 102.31 1rn4 s VAL 52 Ca 0.14 -2.11 -0.14 0.00 -1.81 0.00 0.00 61.98 58.07 1rn4 s VAL 52 Cb 0.18 -1.95 -0.07 0.00 0.56 0.00 0.00 36.38 35.10 1rn4 s VAL 52 CO 0.61 -0.67 0.86 -0.44 -0.31 0.00 0.00 175.10 175.14 1rn4 s SER 53 N -3.22 6.60 0.88 4.85 0.01 -1.26 -4.99 113.70 116.57 1rn4 s SER 53 Ca 0.19 1.34 -0.14 0.00 1.31 0.00 0.00 55.95 58.66 1rn4 s SER 53 Cb 0.02 -2.41 0.13 0.00 0.21 0.00 0.00 66.02 63.97 1rn4 s SER 53 CO 0.03 -0.45 1.24 -0.94 0.41 0.00 0.00 173.24 173.53 1rn4 s SER 54 N -3.00 3.86 0.65 2.44 1.04 -1.26 -4.72 113.70 112.71 1rn4 s SER 54 Ca 0.55 0.56 -0.17 0.00 0.48 0.00 0.00 55.95 57.37 1rn4 s SER 54 Cb -0.10 -0.86 -0.00 0.00 0.10 0.00 0.00 66.02 65.16 1rn4 s SER 54 CO 0.29 -2.29 1.20 -2.84 0.98 0.00 0.00 173.24 170.58 1rn4 s PRO 55 N -5.71 2.63 0.17 4.02 0.02 -1.26 -4.89 135.00 129.98 1rn4 s PRO 55 Ca 0.67 1.75 0.07 0.00 0.02 0.00 0.00 61.00 63.52 1rn4 s PRO 55 Cb -0.08 -1.89 -0.04 0.00 0.02 0.00 0.00 34.50 32.51 1rn4 s PRO 55 CO 0.51 -1.45 -0.01 0.71 -0.33 0.00 0.00 177.00 176.42 1rn4 s TYR 56 N -1.83 2.82 0.00 6.54 2.02 -1.26 -2.94 117.35 122.70 1rn4 s TYR 56 Ca 0.75 -0.14 0.03 0.00 -0.37 0.00 0.00 57.07 57.34 1rn4 s TYR 56 Cb -0.29 -1.37 -0.01 0.00 -0.40 0.00 0.00 41.96 39.89 1rn4 s TYR 56 CO 0.39 0.52 -0.10 0.71 -1.57 0.00 0.00 175.55 175.49 1rn4 s TYR 57 N -1.71 0.92 0.07 2.71 1.51 -0.09 -1.16 117.35 119.60 1rn4 s TYR 57 Ca 0.27 -0.21 0.07 0.00 -1.01 0.00 0.00 57.07 56.19 1rn4 s TYR 57 Cb -0.09 -0.58 -0.04 0.00 -0.11 0.00 0.00 41.96 41.14 1rn4 s TYR 57 CO 0.18 -0.01 -0.16 -1.83 -1.11 0.00 0.00 175.55 172.62 1rn4 s GLU 58 N -0.44 2.01 -0.07 -0.62 -1.05 0.11 -1.80 118.70 116.83 1rn4 s GLU 58 Ca 0.03 -1.04 -0.07 0.00 -0.15 0.00 0.00 54.97 53.74 1rn4 s GLU 58 Cb -0.05 -2.20 0.02 0.00 -0.44 0.00 0.00 34.13 31.46 1rn4 s GLU 58 CO -0.00 0.52 0.19 -0.46 0.95 0.00 0.00 175.26 176.46 1rn4 s TRP 59 N -1.05 -0.21 0.32 4.83 -0.11 -0.62 -2.84 118.94 119.26 1rn4 s TRP 59 Ca 0.17 0.52 -0.29 0.00 1.22 0.00 0.00 56.10 57.72 1rn4 s TRP 59 Cb -0.11 0.07 -0.10 0.00 -1.50 0.00 0.00 33.47 31.84 1rn4 s TRP 59 CO 0.08 -0.10 1.21 -2.14 -4.62 0.00 0.00 176.95 171.38 1rn4 s PRO 60 N 0.11 4.43 -0.13 5.86 0.02 -1.26 0.22 135.00 144.24 1rn4 s PRO 60 Ca -0.00 2.01 0.01 0.00 0.02 0.00 0.00 61.00 63.03 1rn4 s PRO 60 Cb -0.01 -3.07 -0.01 0.00 0.02 0.00 0.00 34.50 31.43 1rn4 s PRO 60 CO 0.00 -0.05 -0.15 -1.50 -0.33 0.00 0.00 177.00 174.97 1rn4 s ILE 61 N -1.18 2.81 -0.08 2.83 2.07 -0.77 -4.58 121.20 122.30 1rn4 s ILE 61 Ca 0.48 -0.74 -0.01 0.00 -1.41 0.00 0.00 60.65 58.97 1rn4 s ILE 61 Cb -0.36 -2.17 -0.03 0.00 0.13 0.00 0.00 42.46 40.03 1rn4 s ILE 61 CO 0.47 0.53 -0.02 -0.76 -1.91 0.00 0.00 174.94 173.24 1rn4 s LEU 62 N 0.46 3.46 0.45 8.50 1.43 -1.26 -4.30 118.68 127.43 1rn4 s LEU 62 Ca -0.11 0.09 0.12 0.00 -1.03 0.00 0.00 54.13 53.20 1rn4 s LEU 62 Cb -0.16 -1.78 1.02 0.00 0.03 0.00 0.00 46.19 45.30 1rn4 s LEU 62 CO 0.05 0.37 2.07 0.77 0.23 0.00 0.00 176.35 179.84 1rn4 h SER 63 N 5.21 0.21 0.49 2.29 4.64 -1.96 -2.19 113.55 122.24 1rn4 h SER 63 Ca -0.50 -0.01 -0.02 0.00 -0.47 0.00 0.00 61.79 60.79 1rn4 h SER 63 Cb 1.19 -0.05 -0.00 0.00 -0.31 0.00 0.00 62.40 63.22 1rn4 h SER 63 CO 0.54 0.20 -0.09 0.77 -0.87 0.00 0.00 176.83 177.37 1rn4 h SER 64 N 0.24 0.00 0.00 4.97 4.64 -2.01 -3.46 113.55 117.92 1rn4 h SER 64 Ca 0.06 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.38 1rn4 h SER 64 Cb 0.06 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.15 1rn4 h SER 64 CO -0.01 0.09 0.00 0.61 -0.87 0.00 0.00 176.83 176.66 1rn4 n GLY 65 N -0.52 0.43 3.81 -0.77 0.00 -0.83 -5.05 105.19 102.25 1rn4 n GLY 65 Ca -0.01 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.70 1rn4 n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1rn4 s ASP 66 N -2.49 4.74 -0.06 1.61 1.01 -1.26 -5.01 116.67 115.22 1rn4 s ASP 66 Ca 0.00 1.42 -0.18 0.00 0.71 0.00 0.00 52.55 54.50 1rn4 s ASP 66 Cb 0.00 -2.20 -0.05 0.00 1.01 0.00 0.00 42.92 41.68 1rn4 s ASP 66 CO 0.00 -1.82 0.49 -0.69 0.21 0.00 0.00 175.17 173.36 1rn4 s VAL 67 N -3.11 5.07 0.17 -1.27 1.01 -1.26 -4.36 120.40 116.65 1rn4 s VAL 67 Ca 0.60 1.01 -0.32 0.00 0.00 0.00 0.00 61.98 63.27 1rn4 s VAL 67 Cb -0.14 -3.82 -0.11 0.00 0.00 0.00 0.00 36.38 32.30 1rn4 s VAL 67 CO 0.55 0.41 1.71 -0.47 0.00 0.00 0.00 175.10 177.29 1rn4 s TYR 68 N 0.01 2.73 -0.06 5.22 5.04 -1.26 -4.86 117.35 124.17 1rn4 s TYR 68 Ca 0.27 0.32 0.18 0.00 -2.44 0.00 0.00 57.07 55.40 1rn4 s TYR 68 Cb -0.16 -4.09 0.33 0.00 0.35 0.00 0.00 41.96 38.39 1rn4 s TYR 68 CO 0.13 -4.21 1.14 -1.13 -1.34 0.00 0.00 175.55 170.14 1rn4 n SER 69 N 4.51 0.41 0.00 4.32 3.41 -1.26 -5.06 113.62 119.95 1rn4 n SER 69 Ca 0.16 -2.02 0.00 0.00 -0.26 0.00 0.00 58.87 56.75 1rn4 n SER 69 Cb 0.37 -0.11 0.00 0.00 -0.26 0.00 0.00 64.21 64.21 1rn4 n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1rn4 n GLY 70 N 0.08 2.15 7.00 5.00 0.00 -1.26 -4.85 105.19 113.31 1rn4 n GLY 70 Ca -0.04 -2.15 0.00 0.00 0.00 0.00 0.00 46.02 43.83 1rn4 n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1rn4 n GLY 71 N -0.55 -0.90 3.67 -0.02 0.00 -1.26 -4.81 105.19 101.33 1rn4 n GLY 71 Ca 0.00 -1.19 -0.42 0.00 0.00 0.00 0.00 46.02 44.41 1rn4 n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1rn4 s SER 72 N -4.00 6.44 0.06 1.61 0.15 -1.26 -4.74 113.70 111.96 1rn4 s SER 72 Ca 0.00 2.69 0.28 0.00 0.70 0.00 0.00 55.95 59.62 1rn4 s SER 72 Cb 0.00 -2.54 1.07 0.00 -1.71 0.00 0.00 66.02 62.84 1rn4 s SER 72 CO 0.00 -1.03 1.85 -0.81 1.20 0.00 0.00 173.24 174.45 1rn4 n PRO 73 N 6.85 0.07 0.00 5.44 -0.04 -1.26 -5.04 135.00 141.02 1rn4 n PRO 73 Ca 0.19 0.06 0.00 0.00 -0.04 0.00 0.00 63.50 63.71 1rn4 n PRO 73 Cb 0.40 -1.58 0.00 0.00 -0.04 0.00 0.00 33.50 32.28 1rn4 n PRO 73 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1rn4 n GLY 74 N 1.45 -0.92 0.00 0.55 0.00 -1.26 -4.34 105.19 100.67 1rn4 n GLY 74 Ca 0.06 -1.19 0.07 0.00 0.00 0.00 0.00 46.02 44.96 1rn4 n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1rn4 n ALA 75 N 1.86 3.42 -2.90 4.61 0.00 -1.26 -4.98 120.51 121.26 1rn4 n ALA 75 Ca 0.00 -0.39 -0.32 0.00 0.00 0.00 0.00 53.44 52.72 1rn4 n ALA 75 Cb 0.00 -0.53 -0.05 0.00 0.00 0.00 0.00 19.45 18.88 1rn4 n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1rn4 s ASP 76 N -2.86 6.37 0.00 0.00 1.01 -1.26 -1.26 116.67 118.67 1rn4 s ASP 76 Ca 0.02 0.33 0.01 0.00 0.71 0.00 0.00 52.55 53.61 1rn4 s ASP 76 Cb 0.11 -1.99 -0.01 0.00 1.01 0.00 0.00 42.92 42.04 1rn4 s ASP 76 CO 0.61 0.23 -0.03 -0.13 0.21 0.00 0.00 175.17 176.05 1rn4 s ARG 77 N -2.15 0.25 0.02 8.23 1.81 0.03 -1.84 118.95 125.30 1rn4 s ARG 77 Ca 0.30 -0.21 -0.17 0.00 -1.72 0.00 0.00 55.73 53.93 1rn4 s ARG 77 Cb -0.13 -0.18 -0.06 0.00 -0.45 0.00 0.00 34.95 34.13 1rn4 s ARG 77 CO 0.22 0.05 0.49 0.54 -0.68 0.00 0.00 175.30 175.92 1rn4 s VAL 78 N -0.33 4.92 -0.12 3.52 0.11 0.13 -1.61 120.40 127.03 1rn4 s VAL 78 Ca -0.02 1.03 0.02 0.00 -2.93 0.00 0.00 61.98 60.08 1rn4 s VAL 78 Cb -0.03 -3.81 -0.01 0.00 -1.53 0.00 0.00 36.38 31.00 1rn4 s VAL 78 CO -0.00 0.53 -0.19 -0.69 -3.33 0.00 0.00 175.10 171.42 1rn4 s VAL 79 N -0.85 2.52 0.16 2.04 1.01 -0.06 -1.59 120.40 123.63 1rn4 s VAL 79 Ca 0.26 -0.85 0.00 0.00 0.00 0.00 0.00 61.98 61.40 1rn4 s VAL 79 Cb -0.18 -2.02 -0.04 0.00 0.00 0.00 0.00 36.38 34.14 1rn4 s VAL 79 CO 0.16 0.54 0.03 0.72 0.00 0.00 0.00 175.10 176.55 1rn4 s PHE 80 N 0.38 1.06 0.17 5.22 -0.71 -0.75 -0.74 117.98 122.61 1rn4 s PHE 80 Ca -0.15 -1.13 0.02 0.00 -1.04 0.00 0.00 56.93 54.63 1rn4 s PHE 80 Cb -0.17 -0.60 0.02 0.00 -1.21 0.00 0.00 43.02 41.06 1rn4 s PHE 80 CO 0.07 -0.37 0.14 0.27 -1.34 0.00 0.00 175.22 173.99 1rn4 n ASN 81 N -0.18 1.43 0.28 1.98 6.94 0.08 -0.91 115.26 124.88 1rn4 n ASN 81 Ca -0.06 -1.58 0.13 0.00 -0.02 0.00 0.00 54.58 53.06 1rn4 n ASN 81 Cb 0.64 -0.03 0.82 0.00 -2.36 0.00 0.00 39.78 38.85 1rn4 n ASN 81 CO 0.00 0.00 0.00 -0.08 -1.03 0.00 0.00 177.26 176.15 1rn4 h GLU 82 N 0.00 0.00 -0.55 -3.83 4.57 -1.82 -1.00 114.58 111.95 1rn4 h GLU 82 Ca -0.11 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.07 1rn4 h GLU 82 Cb 0.39 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.98 1rn4 h GLU 82 CO 0.16 0.04 0.00 0.09 -1.18 0.00 0.00 179.01 178.12 1rn4 n ASN 83 N -3.89 2.81 -2.20 1.04 5.03 -1.26 -4.90 115.26 111.90 1rn4 n ASN 83 Ca -0.03 -2.20 -0.15 0.00 0.87 0.00 0.00 54.58 53.07 1rn4 n ASN 83 Cb 0.13 -0.41 0.03 0.00 -1.02 0.00 0.00 39.78 38.51 1rn4 n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 1rn4 n ASN 84 N 0.59 -4.73 -4.84 6.41 5.15 -0.38 -5.01 115.26 112.46 1rn4 n ASN 84 Ca 0.15 -0.22 -0.37 0.00 -0.60 0.00 0.00 54.58 53.54 1rn4 n ASN 84 Cb 0.52 -3.56 -0.07 0.00 -0.53 0.00 0.00 39.78 36.14 1rn4 n ASN 84 CO 0.00 0.00 0.00 -1.10 1.40 0.00 0.00 177.26 177.56 1rn4 s GLN 85 N -5.40 3.35 0.00 1.20 -0.21 -1.26 -4.86 119.66 112.48 1rn4 s GLN 85 Ca 0.23 -0.19 -0.29 0.00 0.02 0.00 0.00 55.36 55.13 1rn4 s GLN 85 Cb -0.10 -3.11 -0.03 0.00 1.00 0.00 0.00 33.01 30.77 1rn4 s GLN 85 CO 0.29 0.76 0.95 -1.17 -2.12 0.00 0.00 175.29 174.00 1rn4 s LEU 86 N -1.00 4.37 -0.20 2.90 2.96 -1.26 -0.74 118.68 125.71 1rn4 s LEU 86 Ca 0.15 1.62 0.07 0.00 -0.22 0.00 0.00 54.13 55.75 1rn4 s LEU 86 Cb -0.12 -3.51 -0.21 0.00 0.50 0.00 0.00 46.19 42.84 1rn4 s LEU 86 CO 0.04 -0.23 0.02 0.00 -1.32 0.00 0.00 176.35 174.86 1rn4 n ALA 87 N 3.79 1.40 0.00 5.97 0.00 0.08 -4.71 120.51 127.04 1rn4 n ALA 87 Ca 0.05 -1.10 0.00 0.00 0.00 0.00 0.00 53.44 52.39 1rn4 n ALA 87 Cb 0.51 -0.26 0.00 0.00 0.00 0.00 0.00 19.45 19.70 1rn4 n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1rn4 n GLY 88 N 1.99 -2.06 2.97 0.00 0.00 -1.04 -4.33 105.19 102.72 1rn4 n GLY 88 Ca -0.37 -1.19 -0.25 0.00 0.00 0.00 0.00 46.02 44.20 1rn4 n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1rn4 s VAL 89 N -2.31 1.07 0.26 1.61 1.01 -1.26 -0.88 120.40 119.89 1rn4 s VAL 89 Ca 0.00 -0.39 0.08 0.00 0.00 0.00 0.00 61.98 61.67 1rn4 s VAL 89 Cb 0.00 -1.02 -0.05 0.00 0.00 0.00 0.00 36.38 35.31 1rn4 s VAL 89 CO 0.00 0.35 -0.11 0.27 0.00 0.00 0.00 175.10 175.61 1rn4 s ILE 90 N 1.09 1.88 0.01 2.22 -4.36 -0.63 -1.42 121.20 119.99 1rn4 s ILE 90 Ca -0.07 -2.21 0.00 0.00 -0.26 0.00 0.00 60.65 58.11 1rn4 s ILE 90 Cb -0.14 -2.31 -0.01 0.00 1.25 0.00 0.00 42.46 41.24 1rn4 s ILE 90 CO -0.01 -0.40 -0.02 0.28 0.24 0.00 0.00 174.94 175.02 1rn4 s THR 91 N -2.87 0.08 0.46 8.37 -1.32 0.43 -0.79 115.64 120.01 1rn4 s THR 91 Ca 0.28 -0.61 -0.23 0.00 -1.21 0.00 0.00 61.69 59.92 1rn4 s THR 91 Cb 0.01 -0.18 -0.07 0.00 -1.51 0.00 0.00 72.50 70.74 1rn4 s THR 91 CO 0.11 -0.33 1.15 0.00 -2.21 0.00 0.00 174.62 173.34 1rn4 s ALA 92 N -0.98 2.96 -0.08 11.08 0.00 -0.39 -0.43 121.76 133.93 1rn4 s ALA 92 Ca -0.11 0.89 0.21 0.00 0.00 0.00 0.00 51.96 52.95 1rn4 s ALA 92 Cb -0.07 -3.36 -0.29 0.00 0.00 0.00 0.00 23.12 19.39 1rn4 s ALA 92 CO -0.01 -0.61 0.45 0.25 0.00 0.00 0.00 175.76 175.85 1rn4 n THR 93 N -0.52 0.33 0.00 0.00 -2.24 -1.26 -4.84 114.28 105.74 1rn4 n THR 93 Ca 0.07 -0.57 0.00 0.00 -2.27 0.00 0.00 64.05 61.28 1rn4 n THR 93 Cb 0.49 -0.13 0.00 0.00 -2.10 0.00 0.00 70.33 68.59 1rn4 n THR 93 CO 0.00 0.00 0.00 0.59 -0.57 0.00 0.00 175.07 175.09 1rn4 n ASN 98 N -2.40 0.00 -4.03 3.42 4.13 -1.26 -4.98 115.26 110.15 1rn4 n ASN 98 Ca -0.09 0.00 -0.22 0.00 1.68 0.00 0.00 54.58 55.95 1rn4 n ASN 98 Cb 0.68 0.00 -0.16 0.00 -1.54 0.00 0.00 39.78 38.77 1rn4 n ASN 98 CO 0.00 0.00 0.00 0.20 0.28 0.00 0.00 177.26 177.74 1rn4 s ASN 99 N 0.00 1.49 0.23 6.41 0.01 -1.26 -5.09 114.94 116.73 1rn4 s ASN 99 Ca 0.00 -0.24 0.02 0.00 -0.71 0.00 0.00 52.86 51.93 1rn4 s ASN 99 Cb 0.00 -0.47 -0.05 0.00 0.41 0.00 0.00 41.25 41.14 1rn4 s ASN 99 CO 0.00 0.07 0.06 -0.36 -1.51 0.00 0.00 177.10 175.36 1rn4 s PHE 100 N 0.29 1.46 0.14 2.20 0.40 -1.26 -4.33 117.98 116.87 1rn4 s PHE 100 Ca -0.06 -1.11 0.07 0.00 -0.60 0.00 0.00 56.93 55.23 1rn4 s PHE 100 Cb -0.11 -0.85 -0.04 0.00 0.51 0.00 0.00 43.02 42.53 1rn4 s PHE 100 CO 0.01 -0.27 -0.15 0.14 0.70 0.00 0.00 175.22 175.65 1rn4 s VAL 101 N -3.69 1.50 0.41 -0.44 -7.23 0.43 -4.86 120.40 106.51 1rn4 s VAL 101 Ca 0.33 -1.79 -0.23 0.00 -1.81 0.00 0.00 61.98 58.48 1rn4 s VAL 101 Cb 0.07 -1.64 -0.10 0.00 0.56 0.00 0.00 36.38 35.27 1rn4 s VAL 101 CO 0.10 -0.39 1.00 -1.61 -0.31 0.00 0.00 175.10 173.90 1rn4 s GLU 102 N -2.73 4.21 0.47 4.82 2.02 -1.26 -0.42 118.70 125.80 1rn4 s GLU 102 Ca 0.11 1.35 -0.20 0.00 0.02 0.00 0.00 54.97 56.25 1rn4 s GLU 102 Cb -0.05 -2.43 -0.09 0.00 0.10 0.00 0.00 34.13 31.66 1rn4 s GLU 102 CO 0.04 -0.08 1.02 0.00 0.02 0.00 0.00 175.26 176.26