#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wwv s SER 2 N 0.00 7.24 -0.21 1.61 0.01 -1.26 -5.05 113.70 116.03 1wwv s SER 2 Ca 0.00 1.83 -0.03 0.00 1.31 0.00 0.00 55.95 59.06 1wwv s SER 2 Cb 0.00 -2.57 0.07 0.00 0.21 0.00 0.00 66.02 63.72 1wwv s SER 2 CO 0.00 -0.14 0.05 -0.55 0.41 0.00 0.00 173.24 173.01 1wwv s SER 3 N -1.70 3.06 0.02 2.44 0.15 -1.26 -5.02 113.70 111.39 1wwv s SER 3 Ca 0.52 -0.94 -0.00 0.00 0.70 0.00 0.00 55.95 56.23 1wwv s SER 3 Cb -0.17 -0.60 0.00 0.00 -1.71 0.00 0.00 66.02 63.54 1wwv s SER 3 CO 0.22 -0.33 0.00 0.61 1.20 0.00 0.00 173.24 174.94 1wwv n GLY 4 N 5.05 -4.99 2.96 9.45 0.00 -1.26 -5.06 105.19 111.35 1wwv n GLY 4 Ca -0.08 0.09 -0.11 0.00 0.00 0.00 0.00 46.02 45.91 1wwv n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wwv s SER 5 N -0.51 0.00 0.22 1.61 0.01 -1.26 -5.17 113.70 108.60 1wwv s SER 5 Ca -0.00 -0.03 0.10 0.00 1.31 0.00 0.00 55.95 57.33 1wwv s SER 5 Cb 0.00 0.13 -0.05 0.00 0.21 0.00 0.00 66.02 66.32 1wwv s SER 5 CO 0.00 -0.12 -0.19 -0.55 0.41 0.00 0.00 173.24 172.79 1wwv s SER 6 N -0.42 3.12 0.59 2.44 0.15 -1.26 -5.06 113.70 113.25 1wwv s SER 6 Ca -0.05 -0.95 0.00 0.00 0.70 0.00 0.00 55.95 55.66 1wwv s SER 6 Cb -0.03 -0.22 0.00 0.00 -1.71 0.00 0.00 66.02 64.06 1wwv s SER 6 CO 0.00 -0.00 0.00 0.61 1.20 0.00 0.00 173.24 175.05 1wwv n GLY 7 N -0.13 -3.97 3.73 9.45 0.00 -1.26 -4.85 105.19 108.16 1wwv n GLY 7 Ca -0.09 -0.89 -0.34 0.00 0.00 0.00 0.00 46.02 44.69 1wwv n GLY 7 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 1wwv s MET 8 N -5.24 2.36 0.09 1.61 1.75 -1.26 -5.05 119.30 113.56 1wwv s MET 8 Ca 0.00 1.73 0.01 0.00 -1.25 0.00 0.00 55.69 56.18 1wwv s MET 8 Cb 0.00 -1.86 -0.04 0.00 2.84 0.00 0.00 34.83 35.77 1wwv s MET 8 CO 0.00 -1.66 -0.05 -1.83 -0.65 0.00 0.00 175.02 170.84 1wwv s GLU 9 N -3.83 0.80 0.38 4.11 -1.05 -1.26 -5.14 118.70 112.70 1wwv s GLU 9 Ca 0.74 -1.32 -0.26 0.00 -0.15 0.00 0.00 54.97 53.98 1wwv s GLU 9 Cb -0.28 -0.07 -0.09 0.00 -0.44 0.00 0.00 34.13 33.25 1wwv s GLU 9 CO 0.43 -0.06 1.20 -1.25 0.95 0.00 0.00 175.26 176.52 1wwv s PRO 10 N -3.87 4.12 0.41 -4.83 0.04 -1.26 -4.86 135.00 124.75 1wwv s PRO 10 Ca 0.12 1.92 0.18 0.00 0.04 0.00 0.00 61.00 63.26 1wwv s PRO 10 Cb 0.06 -2.77 0.89 0.00 0.04 0.00 0.00 34.50 32.72 1wwv s PRO 10 CO -0.05 -0.28 1.86 0.28 0.04 0.00 0.00 177.00 178.84 1wwv h VAL 11 N 2.48 0.96 0.00 -0.36 2.07 -1.92 -2.25 116.25 117.24 1wwv h VAL 11 Ca -0.49 -1.17 0.00 0.00 0.82 0.00 0.00 66.70 65.86 1wwv h VAL 11 Cb 1.23 1.68 0.00 0.00 -1.52 0.00 0.00 31.29 32.69 1wwv h VAL 11 CO 0.63 0.30 0.00 -1.84 0.02 0.00 0.00 177.57 176.69 1wwv n GLU 12 N -3.79 0.17 -0.03 1.57 0.28 -1.26 -2.14 120.64 115.44 1wwv n GLU 12 Ca -0.01 0.55 0.01 0.00 -0.16 0.00 0.00 57.16 57.54 1wwv n GLU 12 Cb 0.40 -1.93 -0.09 0.00 1.43 0.00 0.00 31.44 31.25 1wwv n GLU 12 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 177.13 177.22 1wwv n THR 13 N -2.27 0.34 -0.93 3.84 -2.24 -0.89 -2.28 114.28 109.85 1wwv n THR 13 Ca 0.00 -0.36 -0.36 0.00 -2.27 0.00 0.00 64.05 61.07 1wwv n THR 13 Cb 0.13 -0.20 0.06 0.00 -2.10 0.00 0.00 70.33 68.22 1wwv n THR 13 CO 0.00 0.00 0.00 0.79 -0.57 0.00 0.00 175.07 175.29 1wwv n TRP 14 N -2.14 -3.27 -3.84 4.78 7.02 -0.91 -4.80 117.44 114.29 1wwv n TRP 14 Ca -0.09 0.20 -0.21 0.00 -1.02 0.00 0.00 57.50 56.37 1wwv n TRP 14 Cb 0.56 -1.49 -0.02 0.00 -2.42 0.00 0.00 31.31 27.94 1wwv n TRP 14 CO 0.00 0.00 0.00 0.95 -2.02 0.00 0.00 177.69 176.62 1wwv s THR 15 N -2.09 5.08 -2.00 -0.99 -4.23 -1.26 -2.74 115.64 107.40 1wwv s THR 15 Ca 0.44 -0.94 0.12 0.00 -1.18 0.00 0.00 61.69 60.13 1wwv s THR 15 Cb -0.11 -3.80 0.33 0.00 1.34 0.00 0.00 72.50 70.27 1wwv s THR 15 CO 0.75 -0.33 1.13 -0.81 -0.54 0.00 0.00 174.62 174.82 1wwv n PRO 16 N -1.48 0.49 -0.01 3.99 -0.04 -1.26 -2.29 135.00 134.39 1wwv n PRO 16 Ca -0.07 0.00 0.08 0.00 -0.04 0.00 0.00 63.50 63.47 1wwv n PRO 16 Cb 0.57 -1.38 -0.16 0.00 -0.04 0.00 0.00 33.50 32.50 1wwv n PRO 16 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1wwv n GLY 17 N -0.02 -1.03 0.13 0.55 0.00 -1.26 -4.19 105.19 99.37 1wwv n GLY 17 Ca 0.09 -0.47 -0.22 0.00 0.00 0.00 0.00 46.02 45.42 1wwv n GLY 17 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1wwv n LYS 18 N -2.36 0.67 -0.54 1.61 5.02 -0.97 -4.20 118.16 117.39 1wwv n LYS 18 Ca -0.08 0.33 0.44 0.00 -2.02 0.00 0.00 58.31 56.98 1wwv n LYS 18 Cb 0.65 -1.66 0.74 0.00 -0.02 0.00 0.00 35.03 34.74 1wwv n LYS 18 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1wwv h VAL 19 N -0.36 0.13 -0.76 -0.18 2.07 -1.77 1.11 116.25 116.49 1wwv h VAL 19 Ca -0.47 -0.01 -0.05 0.00 0.82 0.00 0.00 66.70 66.99 1wwv h VAL 19 Cb 1.77 0.09 -0.03 0.00 -1.52 0.00 0.00 31.29 31.59 1wwv h VAL 19 CO -0.09 0.01 0.30 0.00 0.02 0.00 0.00 177.57 177.81 1wwv h ALA 20 N 1.31 0.99 -0.43 1.67 0.00 -1.79 0.20 119.26 121.21 1wwv h ALA 20 Ca 0.82 -0.19 -0.12 0.00 0.00 0.00 0.00 54.91 55.42 1wwv h ALA 20 Cb 3.03 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 20.50 1wwv h ALA 20 CO -0.17 0.62 -0.22 1.15 0.00 0.00 0.00 179.25 180.64 1wwv h THR 21 N 1.10 1.27 0.07 0.00 2.02 0.11 -2.38 112.91 115.10 1wwv h THR 21 Ca 0.25 -1.35 -0.00 0.00 0.77 0.00 0.00 66.41 66.08 1wwv h THR 21 Cb 0.22 1.17 0.00 0.00 -1.74 0.00 0.00 68.15 67.80 1wwv h THR 21 CO -0.02 0.46 -0.03 -0.25 0.37 0.00 0.00 175.52 176.04 1wwv h TRP 22 N 0.74 -0.09 -0.70 3.16 7.01 -1.21 -1.89 115.95 122.98 1wwv h TRP 22 Ca 0.10 -0.00 0.14 0.00 2.11 0.00 0.00 58.89 61.24 1wwv h TRP 22 Cb 0.75 0.03 -0.10 0.00 -2.10 0.00 0.00 29.16 27.74 1wwv h TRP 22 CO 0.04 0.48 0.21 -0.07 -2.79 0.00 0.00 178.44 176.30 1wwv h LEU 23 N -0.75 0.10 -0.86 0.65 3.38 -0.66 0.49 115.31 117.66 1wwv h LEU 23 Ca -0.01 0.12 -0.12 0.00 0.09 0.00 0.00 57.88 57.97 1wwv h LEU 23 Cb 0.60 0.15 -0.01 0.00 0.09 0.00 0.00 40.66 41.48 1wwv h LEU 23 CO 0.02 0.02 -0.51 -0.09 0.09 0.00 0.00 178.44 177.97 1wwv h ARG 24 N 0.33 0.14 -0.58 1.13 1.12 -1.49 -2.81 114.38 112.21 1wwv h ARG 24 Ca 0.39 -0.08 0.00 0.00 -1.11 0.00 0.00 59.98 59.18 1wwv h ARG 24 Cb 0.61 0.01 0.00 0.00 -0.01 0.00 0.00 29.97 30.58 1wwv h ARG 24 CO -0.44 0.62 0.00 0.41 -3.11 0.00 0.00 179.97 177.45 1wwv n GLY 25 N 0.01 1.80 0.12 2.80 0.00 0.35 -4.06 105.19 106.21 1wwv n GLY 25 Ca -0.02 -0.60 -0.15 0.00 0.00 0.00 0.00 46.02 45.26 1wwv n GLY 25 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 1wwv n LEU 26 N 0.87 1.69 -3.63 0.99 -0.00 0.14 -4.99 117.00 112.08 1wwv n LEU 26 Ca 0.18 0.05 -0.14 0.00 -0.00 0.00 0.00 56.01 56.10 1wwv n LEU 26 Cb 0.59 -0.35 -0.07 0.00 -0.00 0.00 0.00 43.42 43.58 1wwv n LEU 26 CO 0.15 0.71 0.40 -1.81 -0.00 0.00 0.00 177.39 176.84 1wwv s ASP 27 N -6.23 -0.72 0.00 1.45 1.01 -1.24 -5.07 116.67 105.87 1wwv s ASP 27 Ca -0.21 1.39 -0.25 0.00 0.71 0.00 0.00 52.55 54.19 1wwv s ASP 27 Cb 0.07 1.40 -0.18 0.00 1.01 0.00 0.00 42.92 45.23 1wwv s ASP 27 CO 0.73 -0.25 1.30 -0.78 0.21 0.00 0.00 175.17 176.39 1wwv h ASP 28 N 4.99 -0.15 -0.60 0.27 3.58 -1.92 0.37 116.42 122.96 1wwv h ASP 28 Ca -0.29 -0.29 0.17 0.00 0.42 0.00 0.00 57.03 57.05 1wwv h ASP 28 Cb 1.16 0.04 -0.02 0.00 1.72 0.00 0.00 39.33 42.23 1wwv h ASP 28 CO 0.07 0.23 0.61 0.28 -2.88 0.00 0.00 179.24 177.55 1wwv h SER 29 N -0.54 0.00 0.12 2.28 0.02 -1.97 0.25 113.55 113.70 1wwv h SER 29 Ca -0.02 0.00 -0.31 0.00 -0.84 0.00 0.00 61.79 60.63 1wwv h SER 29 Cb 0.43 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 62.91 1wwv h SER 29 CO 0.03 0.00 -2.18 0.18 -1.14 0.00 0.00 176.83 173.72 1wwv n LEU 30 N -3.69 0.19 0.04 5.07 4.77 -1.09 -4.25 117.00 118.04 1wwv n LEU 30 Ca 0.12 0.09 0.21 0.00 -0.03 0.00 0.00 56.01 56.40 1wwv n LEU 30 Cb 0.84 0.37 0.61 0.00 -2.33 0.00 0.00 43.42 42.91 1wwv n LEU 30 CO 0.28 0.41 1.19 0.06 -1.33 0.00 0.00 177.39 178.00 1wwv h GLN 31 N 0.00 0.00 -0.04 3.23 -0.00 0.33 0.17 115.11 118.81 1wwv h GLN 31 Ca -0.43 0.00 -0.01 0.00 -0.00 0.00 0.00 58.65 58.22 1wwv h GLN 31 Cb 2.04 0.00 -0.00 0.00 -0.00 0.00 0.00 27.48 29.52 1wwv h GLN 31 CO 0.04 0.00 -0.00 0.22 -0.00 0.00 0.00 178.83 179.08 1wwv h ASP 32 N 0.00 0.06 -2.01 0.06 3.58 -1.72 -3.45 116.42 112.94 1wwv h ASP 32 Ca 0.25 -0.33 -0.63 0.00 0.42 0.00 0.00 57.03 56.75 1wwv h ASP 32 Cb 1.68 -0.02 0.11 0.00 1.72 0.00 0.00 39.33 42.82 1wwv h ASP 32 CO -0.00 0.38 -0.06 -1.22 -2.88 0.00 0.00 179.24 175.46 1wwv n TYR 33 N -4.88 0.76 -2.06 0.28 4.01 0.61 -4.77 117.16 111.11 1wwv n TYR 33 Ca -0.07 0.78 -0.28 0.00 -0.16 0.00 0.00 57.90 58.17 1wwv n TYR 33 Cb 0.19 -2.17 -0.06 0.00 -0.31 0.00 0.00 39.34 36.99 1wwv n TYR 33 CO 0.00 0.00 0.00 -1.25 -0.46 0.00 0.00 176.86 175.15 1wwv s PRO 34 N -1.33 2.49 0.07 -0.72 0.04 -1.26 -4.73 135.00 129.56 1wwv s PRO 34 Ca 0.61 -1.01 -0.16 0.00 0.04 0.00 0.00 61.00 60.49 1wwv s PRO 34 Cb -0.78 -5.21 -0.14 0.00 0.04 0.00 0.00 34.50 28.41 1wwv s PRO 34 CO 0.58 -3.90 1.31 0.74 0.04 0.00 0.00 177.00 175.77 1wwv h PHE 35 N 10.02 0.83 -0.13 0.56 0.04 -1.89 -2.30 116.94 124.07 1wwv h PHE 35 Ca 0.19 -0.33 0.04 0.00 2.80 0.00 0.00 57.97 60.67 1wwv h PHE 35 Cb 0.95 -0.14 -0.01 0.00 2.20 0.00 0.00 35.95 38.95 1wwv h PHE 35 CO 1.21 1.11 0.20 1.49 -0.60 0.00 0.00 178.31 181.72 1wwv h GLU 36 N 0.32 0.00 0.00 1.51 4.81 -1.86 0.31 114.58 119.67 1wwv h GLU 36 Ca -0.01 0.00 -0.25 0.00 -0.13 0.00 0.00 59.36 58.97 1wwv h GLU 36 Cb 1.11 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 30.45 1wwv h GLU 36 CO 0.11 0.00 -1.76 -3.47 -0.73 0.00 0.00 179.01 173.16 1wwv n ASP 37 N -3.51 0.65 -0.29 1.04 2.03 -1.14 -4.23 116.55 111.10 1wwv n ASP 37 Ca 0.00 0.30 0.10 0.00 0.52 0.00 0.00 54.79 55.72 1wwv n ASP 37 Cb 0.31 0.33 0.26 0.00 -0.72 0.00 0.00 41.12 41.30 1wwv n ASP 37 CO 0.00 0.00 0.00 -0.50 -1.92 0.00 0.00 177.20 174.78 1wwv h TRP 38 N 0.00 0.54 -6.37 -0.67 4.06 -0.34 -3.45 115.95 109.72 1wwv h TRP 38 Ca -0.28 0.04 -0.49 0.00 2.06 0.00 0.00 58.89 60.22 1wwv h TRP 38 Cb 1.86 -0.11 -0.06 0.00 -1.00 0.00 0.00 29.16 29.85 1wwv h TRP 38 CO 0.00 -0.04 -0.78 1.04 -3.56 0.00 0.00 178.44 175.09 1wwv n GLN 39 N -5.07 -4.96 -3.47 0.49 1.13 -1.22 -4.94 117.38 99.35 1wwv n GLN 39 Ca 0.19 0.55 -0.38 0.00 -1.94 0.00 0.00 57.00 55.42 1wwv n GLN 39 Cb 0.58 -5.35 -0.09 0.00 0.11 0.00 0.00 30.24 25.49 1wwv n GLN 39 CO 0.00 0.00 0.00 -1.17 -1.44 0.00 0.00 177.06 174.45 1wwv s LEU 40 N -7.21 4.11 0.73 1.08 2.96 -1.26 -4.89 118.68 114.19 1wwv s LEU 40 Ca 0.59 0.33 -0.12 0.00 -0.22 0.00 0.00 54.13 54.71 1wwv s LEU 40 Cb -0.30 -2.37 0.03 0.00 0.50 0.00 0.00 46.19 44.06 1wwv s LEU 40 CO 0.85 -0.06 1.10 -2.16 -1.32 0.00 0.00 176.35 174.75 1wwv s PRO 41 N 1.45 2.46 0.07 0.98 0.04 -1.26 -4.12 135.00 134.63 1wwv s PRO 41 Ca 0.14 1.25 -0.34 0.00 0.04 0.00 0.00 61.00 62.10 1wwv s PRO 41 Cb -0.15 -1.92 -0.18 0.00 0.04 0.00 0.00 34.50 32.29 1wwv s PRO 41 CO 0.08 -1.49 1.61 0.78 0.04 0.00 0.00 177.00 178.01 1wwv h GLY 42 N -0.69 -1.05 -0.87 0.56 0.00 -1.68 -1.10 103.07 98.25 1wwv h GLY 42 Ca -0.45 0.41 0.33 0.00 0.00 0.00 0.00 47.33 47.62 1wwv h GLY 42 CO 0.52 -0.38 0.34 0.58 0.00 0.00 0.00 176.54 177.60 1wwv n LYS 43 N -5.53 -0.06 0.09 4.80 0.00 -0.96 0.21 118.16 116.71 1wwv n LYS 43 Ca -0.14 1.23 -0.18 0.00 -0.00 0.00 0.00 58.31 59.22 1wwv n LYS 43 Cb 0.41 -2.12 -0.10 0.00 -0.00 0.00 0.00 35.03 33.21 1wwv n LYS 43 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.40 176.49 1wwv h ASN 44 N 0.00 0.67 -0.29 -5.58 4.21 -1.79 -3.25 115.58 109.55 1wwv h ASN 44 Ca 0.68 -0.61 0.03 0.00 1.21 0.00 0.00 56.30 57.61 1wwv h ASN 44 Cb 1.70 -0.21 -0.05 0.00 -1.12 0.00 0.00 38.32 38.64 1wwv h ASN 44 CO -0.71 1.43 -0.30 0.25 -1.29 0.00 0.00 177.43 176.81 1wwv h LEU 45 N 0.22 -1.03 -2.18 1.61 5.85 0.38 0.78 115.31 120.95 1wwv h LEU 45 Ca -0.14 0.14 0.00 0.00 0.84 0.00 0.00 57.88 58.72 1wwv h LEU 45 Cb 1.81 0.43 0.00 0.00 0.37 0.00 0.00 40.66 43.27 1wwv h LEU 45 CO 0.21 -0.19 0.00 -0.07 -0.34 0.00 0.00 178.44 178.04 1wwv h LEU 46 N -0.16 0.00 -3.23 2.25 3.38 -1.63 0.13 115.31 116.04 1wwv h LEU 46 Ca 0.05 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.02 1wwv h LEU 46 Cb 0.29 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.04 1wwv h LEU 46 CO -0.36 0.00 0.00 0.00 0.09 0.00 0.00 178.44 178.17 1wwv n GLN 47 N -2.69 3.88 -0.26 1.13 1.13 0.23 -4.99 117.38 115.80 1wwv n GLN 47 Ca -0.02 -2.91 -0.29 0.00 -1.94 0.00 0.00 57.00 51.84 1wwv n GLN 47 Cb 0.07 -1.94 0.28 0.00 0.11 0.00 0.00 30.24 28.76 1wwv n GLN 47 CO 0.00 0.00 0.00 1.28 -1.44 0.00 0.00 177.06 176.90 1wwv n LEU 48 N 0.84 -0.41 -3.51 1.08 4.77 0.12 -4.98 117.00 114.91 1wwv n LEU 48 Ca 0.25 -0.81 -0.09 0.00 -0.03 0.00 0.00 56.01 55.33 1wwv n LEU 48 Cb 0.94 -0.98 -0.02 0.00 -2.33 0.00 0.00 43.42 41.02 1wwv n LEU 48 CO 0.24 -4.47 0.59 0.00 -1.33 0.00 0.00 177.39 172.42 1wwv h PRO 50 N 2.00 0.00 0.13 0.00 0.13 -1.97 -1.83 132.00 130.46 1wwv h PRO 50 Ca -0.26 0.00 -0.36 0.00 -0.87 0.00 0.00 66.00 64.51 1wwv h PRO 50 Cb 1.26 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.38 1wwv h PRO 50 CO 0.32 0.12 -1.96 -0.56 -0.23 0.00 0.00 178.00 175.69 1wwv h GLN 51 N 0.00 0.27 -0.44 0.86 -0.00 -1.96 -3.36 115.11 110.48 1wwv h GLN 51 Ca -0.00 -0.46 -0.12 0.00 -0.00 0.00 0.00 58.65 58.07 1wwv h GLN 51 Cb 0.58 0.17 -0.01 0.00 -0.00 0.00 0.00 27.48 28.22 1wwv h GLN 51 CO 0.02 1.22 -0.19 0.77 -0.00 0.00 0.00 178.83 180.65 1wwv h SER 52 N 0.05 0.89 -0.81 0.06 0.02 -1.94 -3.03 113.55 108.79 1wwv h SER 52 Ca -0.42 -0.31 0.12 0.00 -0.84 0.00 0.00 61.79 60.34 1wwv h SER 52 Cb 2.02 -0.24 -0.08 0.00 0.14 0.00 0.00 62.40 64.24 1wwv h SER 52 CO 0.09 1.06 0.42 -0.07 -1.14 0.00 0.00 176.83 177.18 1wwv h LEU 53 N 0.77 0.53 -1.14 5.07 3.38 -1.50 -0.60 115.31 121.82 1wwv h LEU 53 Ca 0.11 0.08 0.30 0.00 0.09 0.00 0.00 57.88 58.46 1wwv h LEU 53 Cb 0.73 -0.01 -0.13 0.00 0.09 0.00 0.00 40.66 41.34 1wwv h LEU 53 CO 0.06 0.26 0.63 -0.33 0.09 0.00 0.00 178.44 179.15 1wwv h GLU 54 N 0.64 0.37 -0.88 1.13 5.08 -1.32 0.55 114.58 120.15 1wwv h GLU 54 Ca 0.42 -0.02 0.12 0.00 -1.00 0.00 0.00 59.36 58.88 1wwv h GLU 54 Cb 0.53 -0.08 -0.07 0.00 0.50 0.00 0.00 28.75 29.62 1wwv h GLU 54 CO -0.32 0.25 0.57 0.00 -1.00 0.00 0.00 179.01 178.50 1wwv h ALA 55 N 1.73 1.74 -0.30 3.43 0.00 -1.24 0.10 119.26 124.73 1wwv h ALA 55 Ca 0.69 0.01 -0.14 0.00 0.00 0.00 0.00 54.91 55.47 1wwv h ALA 55 Cb 1.62 -0.16 -0.08 0.00 0.00 0.00 0.00 17.79 19.17 1wwv h ALA 55 CO -0.48 0.04 0.17 1.28 0.00 0.00 0.00 179.25 180.27 1wwv n LEU 56 N -4.55 3.89 -2.23 0.00 4.77 0.19 -4.80 117.00 114.27 1wwv n LEU 56 Ca 0.16 -2.01 -0.17 0.00 -0.03 0.00 0.00 56.01 53.96 1wwv n LEU 56 Cb 0.39 -0.60 0.02 0.00 -2.33 0.00 0.00 43.42 40.90 1wwv n LEU 56 CO 0.30 0.62 -0.07 0.00 -1.33 0.00 0.00 177.39 176.90 1wwv n ALA 57 N 0.01 -0.67 -3.80 -1.18 0.00 0.35 -4.96 120.51 110.25 1wwv n ALA 57 Ca 0.18 0.20 -0.28 0.00 0.00 0.00 0.00 53.44 53.54 1wwv n ALA 57 Cb 0.82 -2.72 -0.11 0.00 0.00 0.00 0.00 19.45 17.44 1wwv n ALA 57 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1wwv n VAL 58 N -4.17 1.28 -0.11 0.00 0.31 -1.06 -4.87 118.33 109.71 1wwv n VAL 58 Ca -0.13 -4.69 -0.21 0.00 -0.01 0.00 0.00 64.34 59.30 1wwv n VAL 58 Cb 0.61 -2.11 -0.12 0.00 -0.91 0.00 0.00 33.84 31.32 1wwv n VAL 58 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 1wwv n ARG 59 N 2.00 0.65 -1.68 5.55 1.74 -1.26 -2.30 116.66 121.36 1wwv n ARG 59 Ca 0.22 0.21 -0.60 0.00 -0.77 0.00 0.00 57.85 56.90 1wwv n ARG 59 Cb 0.37 -1.56 -0.08 0.00 -1.02 0.00 0.00 32.46 30.17 1wwv n ARG 59 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 1wwv n SER 60 N -3.53 1.94 0.07 0.55 2.88 -1.26 -4.84 113.62 109.43 1wwv n SER 60 Ca -0.45 1.04 -0.13 0.00 -1.33 0.00 0.00 58.87 58.01 1wwv n SER 60 Cb 0.97 -1.06 -0.06 0.00 -0.75 0.00 0.00 64.21 63.31 1wwv n SER 60 CO 0.00 0.00 0.00 0.25 -1.23 0.00 0.00 175.04 174.06 1wwv h LEU 61 N 7.02 -1.14 -0.22 2.46 7.12 -1.99 -2.39 115.31 126.18 1wwv h LEU 61 Ca -0.42 0.14 0.02 0.00 0.13 0.00 0.00 57.88 57.75 1wwv h LEU 61 Cb 1.34 0.45 -0.03 0.00 -0.53 0.00 0.00 40.66 41.89 1wwv h LEU 61 CO 0.98 -0.44 -0.13 0.61 -0.13 0.00 0.00 178.44 179.33 1wwv n GLY 62 N -1.44 -2.33 0.27 3.75 0.00 -1.26 0.34 105.19 104.52 1wwv n GLY 62 Ca -0.06 0.59 0.05 0.00 0.00 0.00 0.00 46.02 46.60 1wwv n GLY 62 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 173.32 173.77 1wwv h HIS 63 N 0.00 0.39 -0.94 1.61 3.86 -1.91 0.42 115.15 118.57 1wwv h HIS 63 Ca 0.03 0.04 0.07 0.00 -1.16 0.00 0.00 60.37 59.35 1wwv h HIS 63 Cb 0.09 -0.06 -0.07 0.00 1.06 0.00 0.00 27.41 28.43 1wwv h HIS 63 CO -0.75 -0.01 0.60 1.96 0.86 0.00 0.00 177.93 180.59 1wwv h GLN 64 N 0.35 1.04 -0.54 2.45 4.20 0.42 -1.98 115.11 121.05 1wwv h GLN 64 Ca 0.40 -0.06 0.01 0.00 0.06 0.00 0.00 58.65 59.06 1wwv h GLN 64 Cb 0.65 -0.23 -0.03 0.00 0.30 0.00 0.00 27.48 28.16 1wwv h GLN 64 CO -0.44 0.69 0.35 1.49 -0.67 0.00 0.00 178.83 180.25 1wwv h GLU 65 N 1.07 0.69 0.39 1.46 4.81 0.18 -1.04 114.58 122.15 1wwv h GLU 65 Ca 0.41 -0.04 -0.02 0.00 -0.13 0.00 0.00 59.36 59.58 1wwv h GLU 65 Cb 0.19 -0.16 0.00 0.00 0.63 0.00 0.00 28.75 29.42 1wwv h GLU 65 CO -0.18 0.46 -0.22 -0.07 -0.73 0.00 0.00 179.01 178.26 1wwv h LEU 66 N 0.72 -0.56 -0.27 1.64 3.38 -0.91 -0.13 115.31 119.18 1wwv h LEU 66 Ca 0.20 0.03 0.05 0.00 0.09 0.00 0.00 57.88 58.25 1wwv h LEU 66 Cb -0.06 0.16 -0.08 0.00 0.09 0.00 0.00 40.66 40.77 1wwv h LEU 66 CO -0.06 -0.35 -0.49 0.40 0.09 0.00 0.00 178.44 178.03 1wwv h ILE 67 N -0.57 0.06 -0.92 1.22 2.04 -1.44 0.20 117.51 118.09 1wwv h ILE 67 Ca -0.05 0.00 0.24 0.00 1.00 0.00 0.00 64.86 66.04 1wwv h ILE 67 Cb 0.45 0.06 -0.06 0.00 -0.74 0.00 0.00 36.82 36.53 1wwv h ILE 67 CO 0.06 0.00 0.63 -0.07 0.00 0.00 0.00 178.15 178.77 1wwv h LEU 68 N -0.46 0.25 -0.97 1.44 3.38 -1.20 0.31 115.31 118.06 1wwv h LEU 68 Ca 0.08 0.03 -0.11 0.00 0.09 0.00 0.00 57.88 57.97 1wwv h LEU 68 Cb 0.63 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.35 1wwv h LEU 68 CO -0.50 0.09 -0.44 1.23 0.09 0.00 0.00 178.44 178.91 1wwv h GLY 69 N 0.24 0.18 1.81 0.83 0.00 0.13 -2.08 103.07 104.19 1wwv h GLY 69 Ca 0.47 -0.18 -0.12 0.00 0.00 0.00 0.00 47.33 47.50 1wwv h GLY 69 CO -0.13 0.16 -0.71 -1.33 0.00 0.00 0.00 176.54 174.53 1wwv h GLY 70 N 1.28 0.00 0.10 4.60 0.00 0.45 -3.33 103.07 106.17 1wwv h GLY 70 Ca 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.34 1wwv h GLY 70 CO 0.06 0.00 -0.03 -2.08 0.00 0.00 0.00 176.54 174.50 1wwv h VAL 71 N 0.00 0.82 -1.03 4.60 2.07 -1.16 -3.19 116.25 118.37 1wwv h VAL 71 Ca -0.03 -1.48 0.30 0.00 0.82 0.00 0.00 66.70 66.30 1wwv h VAL 71 Cb 1.45 1.51 -0.04 0.00 -1.52 0.00 0.00 31.29 32.69 1wwv h VAL 71 CO 0.07 0.26 0.95 1.05 0.02 0.00 0.00 177.57 179.92 1wwv h GLU 72 N -0.97 0.00 0.09 1.57 4.11 -1.53 0.95 114.58 118.79 1wwv h GLU 72 Ca -0.01 0.00 -0.28 0.00 0.07 0.00 0.00 59.36 59.14 1wwv h GLU 72 Cb 0.48 0.00 0.02 0.00 0.50 0.00 0.00 28.75 29.75 1wwv h GLU 72 CO 0.01 0.00 -1.17 1.96 0.07 0.00 0.00 179.01 179.88 1wwv h GLN 73 N 0.00 0.56 0.45 1.06 1.08 -1.66 -3.35 115.11 113.24 1wwv h GLN 73 Ca 0.49 -0.71 -0.02 0.00 -1.45 0.00 0.00 58.65 56.95 1wwv h GLN 73 Cb 2.39 0.23 0.00 0.00 -0.05 0.00 0.00 27.48 30.05 1wwv h GLN 73 CO -0.01 1.31 -0.22 -0.07 -0.95 0.00 0.00 178.83 178.90 1wwv h LEU 74 N 0.26 -0.51 -1.29 1.46 3.38 0.94 -2.73 115.31 116.82 1wwv h LEU 74 Ca -0.16 -0.04 0.40 0.00 0.09 0.00 0.00 57.88 58.17 1wwv h LEU 74 Cb 1.84 0.13 -0.08 0.00 0.09 0.00 0.00 40.66 42.64 1wwv h LEU 74 CO 0.22 -0.27 0.90 0.00 0.09 0.00 0.00 178.44 179.37 1wwv n GLN 75 N -5.30 -0.01 0.00 1.13 6.02 -0.91 -0.42 117.38 117.89 1wwv n GLN 75 Ca -0.11 0.87 0.00 0.00 -0.01 0.00 0.00 57.00 57.75 1wwv n GLN 75 Cb 0.28 -1.87 0.00 0.00 1.02 0.00 0.00 30.24 29.67 1wwv n GLN 75 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1wwv n ALA 76 N -2.63 -0.30 0.01 -1.58 0.00 -1.03 -2.30 120.51 112.68 1wwv n ALA 76 Ca 0.32 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.66 1wwv n ALA 76 Cb 1.37 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 20.78 1wwv n ALA 76 CO 0.00 0.00 0.00 1.37 0.00 0.00 0.00 177.50 178.87 1wwv h LEU 77 N 0.00 -0.33 -0.71 0.00 8.10 -0.91 -2.67 115.31 118.79 1wwv h LEU 77 Ca 0.00 0.06 0.13 0.00 0.11 0.00 0.00 57.88 58.18 1wwv h LEU 77 Cb 0.00 0.16 -0.13 0.00 -0.44 0.00 0.00 40.66 40.25 1wwv h LEU 77 CO 0.00 -0.15 -0.29 -1.28 -4.11 0.00 0.00 178.44 172.61 1wwv h SER 78 N -0.14 -1.05 -3.47 0.17 0.87 -0.88 -3.40 113.55 105.66 1wwv h SER 78 Ca 0.07 0.24 -0.23 0.00 -1.23 0.00 0.00 61.79 60.64 1wwv h SER 78 Cb 0.24 0.57 0.08 0.00 -0.44 0.00 0.00 62.40 62.85 1wwv h SER 78 CO -0.18 -0.29 0.17 -1.20 -0.53 0.00 0.00 176.83 174.80 1wwv n SER 79 N -5.46 0.27 -3.94 6.23 7.64 -0.97 -4.36 113.62 113.02 1wwv n SER 79 Ca 0.07 -1.37 -0.27 0.00 1.01 0.00 0.00 58.87 58.31 1wwv n SER 79 Cb 0.37 -0.47 -0.06 0.00 -1.01 0.00 0.00 64.21 63.05 1wwv n SER 79 CO 0.00 0.00 0.00 -2.11 -3.01 0.00 0.00 175.04 169.92 1wwv n ARG 80 N -2.31 -0.82 -1.20 1.43 1.85 -1.26 -4.69 116.66 109.67 1wwv n ARG 80 Ca 0.09 0.04 -0.41 0.00 -1.00 0.00 0.00 57.85 56.57 1wwv n ARG 80 Cb 0.31 -2.54 -0.02 0.00 -1.05 0.00 0.00 32.46 29.16 1wwv n ARG 80 CO 0.00 0.00 0.00 1.28 -0.01 0.00 0.00 177.63 178.90 1wwv n LEU 81 N -3.89 -1.30 -3.63 2.89 7.99 -1.26 -4.97 117.00 112.84 1wwv n LEU 81 Ca -0.22 0.94 -0.20 0.00 -0.01 0.00 0.00 56.01 56.52 1wwv n LEU 81 Cb 0.52 -0.81 -0.16 0.00 -0.11 0.00 0.00 43.42 42.86 1wwv n LEU 81 CO 0.64 -2.75 -0.28 -1.58 -1.51 0.00 0.00 177.39 171.92 1wwv s GLN 82 N -0.86 0.03 -0.39 3.23 0.74 -1.26 -5.10 119.66 116.05 1wwv s GLN 82 Ca 0.55 0.32 -0.38 0.00 0.05 0.00 0.00 55.36 55.90 1wwv s GLN 82 Cb -0.77 -0.81 -0.14 0.00 1.10 0.00 0.00 33.01 32.39 1wwv s GLN 82 CO 0.49 -0.44 2.14 2.41 -0.55 0.00 0.00 175.29 179.33 1wwv n THR 83 N 5.31 0.14 -3.89 -0.34 -1.04 -1.26 -4.90 114.28 108.30 1wwv n THR 83 Ca -0.05 -0.16 -0.09 0.00 -2.04 0.00 0.00 64.05 61.70 1wwv n THR 83 Cb 0.50 -1.26 -0.06 0.00 -1.82 0.00 0.00 70.33 67.69 1wwv n THR 83 CO 0.00 0.00 0.00 -1.83 -0.64 0.00 0.00 175.07 172.60 1wwv s GLU 84 N 5.92 1.16 0.53 -2.82 -1.05 -1.26 -5.18 118.70 115.99 1wwv s GLU 84 Ca 1.12 -1.07 0.07 0.00 -0.15 0.00 0.00 54.97 54.94 1wwv s GLU 84 Cb -1.07 0.40 0.06 0.00 -0.44 0.00 0.00 34.13 33.08 1wwv s GLU 84 CO 0.56 -0.44 0.72 -0.80 0.95 0.00 0.00 175.26 176.26 1wwv s ASN 85 N -2.93 5.26 0.12 0.83 0.01 -1.26 -5.00 114.94 111.97 1wwv s ASN 85 Ca 0.14 -0.58 0.00 0.00 -0.71 0.00 0.00 52.86 51.71 1wwv s ASN 85 Cb 0.03 -0.19 0.00 0.00 0.41 0.00 0.00 41.25 41.50 1wwv s ASN 85 CO -0.02 -1.15 0.00 -0.24 -1.51 0.00 0.00 177.10 174.18 1wwv n SER 86 N -2.15 0.37 0.00 -1.22 2.88 -1.26 -5.13 113.62 107.10 1wwv n SER 86 Ca 0.12 0.19 0.00 0.00 -1.33 0.00 0.00 58.87 57.85 1wwv n SER 86 Cb 0.60 -0.01 0.00 0.00 -0.75 0.00 0.00 64.21 64.05 1wwv n SER 86 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wwv n GLY 87 N 2.56 4.79 0.17 0.46 0.00 -1.26 -4.98 105.19 106.92 1wwv n GLY 87 Ca 0.00 -0.90 -0.00 0.00 0.00 0.00 0.00 46.02 45.12 1wwv n GLY 87 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wwv h PRO 88 N 0.00 0.06 -2.02 1.61 0.13 -2.07 -3.43 132.00 126.28 1wwv h PRO 88 Ca 0.00 -0.03 0.04 0.00 -0.87 0.00 0.00 66.00 65.14 1wwv h PRO 88 Cb 0.00 0.00 -0.22 0.00 0.13 0.00 0.00 31.00 30.91 1wwv h PRO 88 CO 0.00 0.53 -0.20 0.45 -0.23 0.00 0.00 178.00 178.54 1wwv s SER 89 N -6.89 -0.94 -0.15 1.44 0.15 -1.26 -5.15 113.70 100.89 1wwv s SER 89 Ca -0.03 1.36 0.01 0.00 0.70 0.00 0.00 55.95 57.99 1wwv s SER 89 Cb 0.13 2.06 0.01 0.00 -1.71 0.00 0.00 66.02 66.51 1wwv s SER 89 CO 0.75 -0.23 -0.19 -0.44 1.20 0.00 0.00 173.24 174.34 1wwv s SER 90 N 2.83 3.37 0.00 5.45 0.01 -1.26 -5.24 113.70 118.85 1wwv s SER 90 Ca -0.02 -0.55 0.00 0.00 1.31 0.00 0.00 55.95 56.69 1wwv s SER 90 Cb -0.12 -1.50 0.00 0.00 0.21 0.00 0.00 66.02 64.60 1wwv s SER 90 CO -0.18 0.07 0.00 0.61 0.41 0.00 0.00 173.24 174.16