#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sha n GLU 3 N 0.00 0.00 -0.32 0.00 4.07 -1.26 -4.28 120.64 118.85 1sha n GLU 3 Ca 0.00 0.00 0.17 0.00 -0.06 0.00 0.00 57.16 57.27 1sha n GLU 3 Cb 0.00 -0.02 0.42 0.00 -0.06 0.00 0.00 31.44 31.78 1sha n GLU 3 CO 0.00 0.00 0.00 1.49 -0.06 0.00 0.00 177.13 178.56 1sha h GLU 4 N 0.00 0.56 0.00 5.31 4.57 -2.00 0.02 114.58 123.03 1sha h GLU 4 Ca 0.00 -0.03 0.00 0.00 -1.18 0.00 0.00 59.36 58.15 1sha h GLU 4 Cb 0.00 -0.13 0.00 0.00 -0.16 0.00 0.00 28.75 28.46 1sha h GLU 4 CO 0.00 0.37 0.00 -2.67 -1.18 0.00 0.00 179.01 175.53 1sha n TRP 5 N -4.68 0.00 -3.12 0.92 4.27 -1.26 -4.73 117.44 108.84 1sha n TRP 5 Ca 0.23 0.00 -0.43 0.00 -3.89 0.00 0.00 57.50 53.42 1sha n TRP 5 Cb 0.69 -0.12 -0.07 0.00 -1.36 0.00 0.00 31.31 30.45 1sha n TRP 5 CO 0.00 0.00 0.00 -0.47 -2.29 0.00 0.00 177.69 174.93 1sha s TYR 6 N -2.24 3.08 -2.89 -2.67 5.04 -0.01 -0.82 117.35 116.85 1sha s TYR 6 Ca 0.39 -0.00 0.23 0.00 -2.44 0.00 0.00 57.07 55.26 1sha s TYR 6 Cb 0.21 -3.29 0.19 0.00 0.35 0.00 0.00 41.96 39.42 1sha s TYR 6 CO 0.41 -0.82 1.23 1.19 -1.34 0.00 0.00 175.55 176.22 1sha n PHE 7 N 6.19 0.00 0.00 4.97 3.01 0.11 -4.98 117.46 126.77 1sha n PHE 7 Ca -0.02 -0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.44 1sha n PHE 7 Cb 0.48 -0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.95 1sha n PHE 7 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1sha n GLY 8 N 1.30 3.37 3.48 1.37 0.00 -1.25 -4.12 105.19 109.35 1sha n GLY 8 Ca 0.14 -0.13 -0.44 0.00 0.00 0.00 0.00 46.02 45.59 1sha n GLY 8 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1sha s LYS 9 N 0.00 4.07 0.13 1.61 1.02 -1.26 -0.33 119.74 124.97 1sha s LYS 9 Ca 0.00 -2.47 0.11 0.00 0.02 0.00 0.00 55.97 53.63 1sha s LYS 9 Cb 0.00 -5.14 -0.04 0.00 -0.52 0.00 0.00 37.83 32.13 1sha s LYS 9 CO 0.00 -1.85 -0.26 0.96 -0.92 0.00 0.00 175.35 173.28 1sha s ILE 10 N 2.05 2.19 0.69 2.17 -4.36 -1.26 -5.03 121.20 117.66 1sha s ILE 10 Ca 0.44 -1.75 -0.12 0.00 -0.26 0.00 0.00 60.65 58.96 1sha s ILE 10 Cb -0.02 -1.95 0.01 0.00 1.25 0.00 0.00 42.46 41.75 1sha s ILE 10 CO 0.01 0.06 1.07 0.42 0.24 0.00 0.00 174.94 176.74 1sha s THR 11 N -1.11 3.69 0.24 8.37 -4.23 -1.26 -4.72 115.64 116.63 1sha s THR 11 Ca 0.13 0.63 -0.04 0.00 -1.18 0.00 0.00 61.69 61.23 1sha s THR 11 Cb -0.10 -3.23 0.21 0.00 1.34 0.00 0.00 72.50 70.72 1sha s THR 11 CO 0.06 -0.64 1.76 -0.09 -0.54 0.00 0.00 174.62 175.18 1sha h ARG 12 N -0.48 0.56 -0.07 3.99 2.43 -2.00 -1.58 114.38 117.24 1sha h ARG 12 Ca -0.45 -0.03 0.00 0.00 -0.81 0.00 0.00 59.98 58.69 1sha h ARG 12 Cb 1.22 -0.13 -0.01 0.00 -0.42 0.00 0.00 29.97 30.64 1sha h ARG 12 CO 0.55 0.37 0.03 -0.09 -1.51 0.00 0.00 179.97 179.32 1sha h ARG 13 N 0.58 0.06 -0.50 0.20 2.43 -2.00 -1.55 114.38 113.61 1sha h ARG 13 Ca 0.40 -0.00 -0.09 0.00 -0.81 0.00 0.00 59.98 59.48 1sha h ARG 13 Cb 0.52 -0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 30.04 1sha h ARG 13 CO -0.33 0.04 -0.05 1.49 -1.51 0.00 0.00 179.97 179.61 1sha h GLU 14 N 0.07 0.87 -0.75 0.20 4.57 -1.89 -1.74 114.58 115.90 1sha h GLU 14 Ca 0.03 -0.27 -0.02 0.00 -1.18 0.00 0.00 59.36 57.92 1sha h GLU 14 Cb 0.01 -0.08 -0.04 0.00 -0.16 0.00 0.00 28.75 28.48 1sha h GLU 14 CO -0.02 0.90 0.41 0.66 -1.18 0.00 0.00 179.01 179.77 1sha h SER 15 N 0.79 0.93 -0.49 1.04 4.64 -0.79 -1.31 113.55 118.37 1sha h SER 15 Ca 0.14 -0.08 -0.09 0.00 -0.47 0.00 0.00 61.79 61.30 1sha h SER 15 Cb 0.54 -0.24 -0.02 0.00 -0.31 0.00 0.00 62.40 62.38 1sha h SER 15 CO 0.03 0.75 -0.03 -0.33 -0.87 0.00 0.00 176.83 176.38 1sha h GLU 16 N 1.05 0.90 -0.57 4.77 5.08 -1.14 0.50 114.58 125.16 1sha h GLU 16 Ca 0.26 -0.30 0.03 0.00 -1.00 0.00 0.00 59.36 58.35 1sha h GLU 16 Cb 0.03 -0.07 -0.04 0.00 0.50 0.00 0.00 28.75 29.17 1sha h GLU 16 CO -0.04 0.95 0.35 -0.09 -1.00 0.00 0.00 179.01 179.17 1sha h ARG 17 N 0.75 0.67 -0.30 2.33 2.43 -0.80 0.78 114.38 120.24 1sha h ARG 17 Ca 0.14 -0.04 -0.10 0.00 -0.81 0.00 0.00 59.98 59.17 1sha h ARG 17 Cb 0.56 -0.15 -0.01 0.00 -0.42 0.00 0.00 29.97 29.96 1sha h ARG 17 CO 0.03 0.44 -0.18 -0.07 -1.51 0.00 0.00 179.97 178.68 1sha h LEU 18 N 0.69 0.69 -0.11 3.80 3.38 -1.09 -3.31 115.31 119.35 1sha h LEU 18 Ca 0.23 -0.42 -0.21 0.00 0.09 0.00 0.00 57.88 57.57 1sha h LEU 18 Cb 0.02 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 40.56 1sha h LEU 18 CO -0.10 0.96 -0.97 -0.07 0.09 0.00 0.00 178.44 178.35 1sha h LEU 19 N 0.41 0.09 -0.19 1.67 3.38 -0.61 -3.19 115.31 116.88 1sha h LEU 19 Ca 0.06 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 57.94 1sha h LEU 19 Cb 0.72 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.44 1sha h LEU 19 CO 0.05 1.00 0.00 0.18 0.09 0.00 0.00 178.44 179.76 1sha n LEU 20 N -3.47 0.17 -4.65 1.67 4.32 0.24 -4.77 117.00 110.51 1sha n LEU 20 Ca -0.02 -0.09 -0.42 0.00 -0.02 0.00 0.00 56.01 55.46 1sha n LEU 20 Cb 0.89 -0.09 -0.03 0.00 -1.62 0.00 0.00 43.42 42.58 1sha n LEU 20 CO 0.47 0.04 1.63 -3.20 -1.22 0.00 0.00 177.39 175.12 1sha n ASN 21 N -0.40 4.08 -0.10 -1.43 2.85 -1.21 -4.86 115.26 114.19 1sha n ASN 21 Ca 0.00 0.83 0.26 0.00 -0.11 0.00 0.00 54.58 55.56 1sha n ASN 21 Cb 0.04 -1.53 0.72 0.00 1.24 0.00 0.00 39.78 40.25 1sha n ASN 21 CO 0.00 0.00 0.00 1.55 -2.11 0.00 0.00 177.26 176.70 1sha h PRO 22 N 11.06 0.00 0.00 1.20 0.13 -1.94 -1.14 132.00 141.31 1sha h PRO 22 Ca -0.49 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.64 1sha h PRO 22 Cb 1.24 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.37 1sha h PRO 22 CO 0.94 0.00 0.00 0.39 -0.23 0.00 0.00 178.00 179.10 1sha n GLU 23 N -4.06 0.06 -2.74 0.86 -0.58 -1.26 -4.74 120.64 108.19 1sha n GLU 23 Ca 0.15 0.18 -0.42 0.00 -0.42 0.00 0.00 57.16 56.66 1sha n GLU 23 Cb 0.88 -1.60 -0.03 0.00 -0.57 0.00 0.00 31.44 30.12 1sha n GLU 23 CO 0.00 0.00 0.00 -0.80 -0.48 0.00 0.00 177.13 175.85 1sha s ASN 24 N -3.39 7.37 0.77 1.62 0.01 -0.43 -5.02 114.94 115.86 1sha s ASN 24 Ca 0.10 1.66 -0.14 0.00 -0.71 0.00 0.00 52.86 53.76 1sha s ASN 24 Cb 0.13 -2.56 0.06 0.00 0.41 0.00 0.00 41.25 39.29 1sha s ASN 24 CO 0.42 -0.21 1.21 -2.16 -1.51 0.00 0.00 177.10 174.86 1sha s PRO 25 N 0.76 1.90 0.25 -0.60 0.04 -1.26 -4.90 135.00 131.20 1sha s PRO 25 Ca 0.50 1.77 -0.31 0.00 0.04 0.00 0.00 61.00 63.00 1sha s PRO 25 Cb -0.21 -1.80 -0.13 0.00 0.04 0.00 0.00 34.50 32.40 1sha s PRO 25 CO 0.28 -2.02 1.50 -2.13 0.04 0.00 0.00 177.00 174.66 1sha n ARG 26 N -2.98 2.30 -0.35 4.56 0.63 -1.26 -1.64 116.66 117.92 1sha n ARG 26 Ca 0.14 0.82 0.00 0.00 -0.92 0.00 0.00 57.85 57.89 1sha n ARG 26 Cb 0.50 -2.54 0.00 0.00 0.45 0.00 0.00 32.46 30.88 1sha n ARG 26 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1sha n GLY 27 N 2.30 0.74 3.76 5.14 0.00 -0.06 -4.67 105.19 112.41 1sha n GLY 27 Ca 0.11 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.72 1sha n GLY 27 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1sha s THR 28 N -2.42 2.54 0.19 2.61 2.01 -0.65 -0.38 115.64 119.54 1sha s THR 28 Ca 0.00 0.51 -0.02 0.00 0.31 0.00 0.00 61.69 62.49 1sha s THR 28 Cb 0.00 -3.32 -0.04 0.00 0.01 0.00 0.00 72.50 69.15 1sha s THR 28 CO 0.00 0.11 0.16 0.72 -0.69 0.00 0.00 174.62 174.92 1sha s PHE 29 N -0.79 1.02 0.07 4.92 -0.71 0.13 -0.51 117.98 122.10 1sha s PHE 29 Ca 0.53 -1.28 -0.17 0.00 -1.04 0.00 0.00 56.93 54.97 1sha s PHE 29 Cb -0.42 -0.46 0.03 0.00 -1.21 0.00 0.00 43.02 40.96 1sha s PHE 29 CO 0.52 -0.66 0.40 -0.48 -1.34 0.00 0.00 175.22 173.66 1sha s LEU 30 N -3.13 0.45 -0.09 -1.99 0.05 -0.57 -1.20 118.68 112.21 1sha s LEU 30 Ca 0.35 -0.11 0.02 0.00 0.05 0.00 0.00 54.13 54.44 1sha s LEU 30 Cb 0.06 1.73 -0.02 0.00 -2.05 0.00 0.00 46.19 45.91 1sha s LEU 30 CO 0.10 -0.71 -0.14 -0.69 -0.55 0.00 0.00 176.35 174.36 1sha s VAL 31 N -2.85 3.00 0.19 1.48 1.01 0.00 -0.80 120.40 122.43 1sha s VAL 31 Ca -0.03 -0.71 -0.00 0.00 0.00 0.00 0.00 61.98 61.24 1sha s VAL 31 Cb 0.00 -2.22 -0.04 0.00 0.00 0.00 0.00 36.38 34.12 1sha s VAL 31 CO -0.05 0.55 0.10 0.00 0.00 0.00 0.00 175.10 175.71 1sha s ARG 32 N -0.11 1.18 0.44 2.72 1.70 -0.10 0.08 118.95 124.86 1sha s ARG 32 Ca -0.02 -1.61 -0.23 0.00 -0.47 0.00 0.00 55.73 53.40 1sha s ARG 32 Cb -0.14 0.15 -0.08 0.00 -0.57 0.00 0.00 34.95 34.31 1sha s ARG 32 CO 0.04 -0.34 1.12 -1.21 -1.08 0.00 0.00 175.30 173.83 1sha s GLU 33 N -4.10 3.89 0.09 3.89 2.02 0.55 0.57 118.70 125.60 1sha s GLU 33 Ca 0.35 1.67 -0.31 0.00 0.02 0.00 0.00 54.97 56.70 1sha s GLU 33 Cb 0.07 -2.44 -0.07 0.00 0.10 0.00 0.00 34.13 31.80 1sha s GLU 33 CO 0.10 -0.41 1.29 0.45 0.02 0.00 0.00 175.26 176.70 1sha s SER 34 N -1.45 6.96 0.05 -0.19 0.15 -0.00 -4.59 113.70 114.62 1sha s SER 34 Ca 0.62 2.17 -0.26 0.00 0.70 0.00 0.00 55.95 59.18 1sha s SER 34 Cb -0.26 -2.58 -0.17 0.00 -1.71 0.00 0.00 66.02 61.30 1sha s SER 34 CO 0.32 -0.55 1.53 -0.33 1.20 0.00 0.00 173.24 175.41 1sha h GLU 35 N 6.74 -0.23 0.00 5.44 5.08 -1.90 -3.37 114.58 126.34 1sha h GLU 35 Ca -0.42 0.02 -0.04 0.00 -1.00 0.00 0.00 59.36 57.91 1sha h GLU 35 Cb 1.21 0.05 -0.01 0.00 0.50 0.00 0.00 28.75 30.51 1sha h GLU 35 CO 0.83 -0.03 -0.67 1.79 -1.00 0.00 0.00 179.01 179.94 1sha h THR 36 N -0.40 0.21 -3.67 1.13 1.35 -1.98 -3.42 112.91 106.14 1sha h THR 36 Ca -0.02 -1.34 -0.67 0.00 -0.55 0.00 0.00 66.41 63.83 1sha h THR 36 Cb 0.31 1.88 -0.39 0.00 -1.73 0.00 0.00 68.15 68.22 1sha h THR 36 CO 0.04 0.12 -0.70 -0.89 -0.25 0.00 0.00 175.52 173.84 1sha s THR 37 N -3.19 2.43 0.33 6.82 2.01 -1.26 -5.09 115.64 117.69 1sha s THR 37 Ca 0.02 -2.27 -0.29 0.00 0.31 0.00 0.00 61.69 59.46 1sha s THR 37 Cb 0.08 -2.76 -0.12 0.00 0.01 0.00 0.00 72.50 69.71 1sha s THR 37 CO 0.75 -0.59 1.53 0.29 -0.69 0.00 0.00 174.62 175.91 1sha n LYS 38 N 4.31 2.63 0.00 4.92 5.02 -1.26 -1.59 118.16 132.19 1sha n LYS 38 Ca 0.02 0.93 0.00 0.00 -2.02 0.00 0.00 58.31 57.24 1sha n LYS 38 Cb 0.42 -2.68 0.00 0.00 -0.02 0.00 0.00 35.03 32.75 1sha n LYS 38 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1sha n GLY 39 N 1.44 2.51 3.97 0.72 0.00 -1.26 -5.02 105.19 107.55 1sha n GLY 39 Ca 0.06 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.87 1sha n GLY 39 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1sha s ALA 40 N -2.47 3.97 0.47 4.61 0.00 -0.62 -4.68 121.76 123.04 1sha s ALA 40 Ca 0.00 -1.23 0.06 0.00 0.00 0.00 0.00 51.96 50.78 1sha s ALA 40 Cb 0.00 -1.79 -0.02 0.00 0.00 0.00 0.00 23.12 21.31 1sha s ALA 40 CO 0.00 0.10 0.22 0.71 0.00 0.00 0.00 175.76 176.78 1sha s TYR 41 N -2.11 2.16 -0.01 0.00 1.51 -0.47 -0.82 117.35 117.60 1sha s TYR 41 Ca 0.38 -0.74 0.01 0.00 -1.01 0.00 0.00 57.07 55.71 1sha s TYR 41 Cb -0.09 -1.88 0.01 0.00 -0.11 0.00 0.00 41.96 39.89 1sha s TYR 41 CO 0.31 -0.01 -0.01 0.00 -1.11 0.00 0.00 175.55 174.72 1sha s LEU 43 N 0.37 4.47 -0.16 0.00 2.96 0.90 -0.92 118.68 126.30 1sha s LEU 43 Ca -0.03 -0.65 -0.04 0.00 -0.22 0.00 0.00 54.13 53.18 1sha s LEU 43 Cb -0.06 -2.06 -0.03 0.00 0.50 0.00 0.00 46.19 44.54 1sha s LEU 43 CO -0.01 -0.28 -0.02 -0.44 -1.32 0.00 0.00 176.35 174.28 1sha s SER 44 N 1.64 4.93 -0.02 3.68 0.01 0.02 -0.66 113.70 123.30 1sha s SER 44 Ca 0.04 -0.10 0.02 0.00 1.31 0.00 0.00 55.95 57.23 1sha s SER 44 Cb -0.18 -1.81 0.00 0.00 0.21 0.00 0.00 66.02 64.24 1sha s SER 44 CO 0.08 0.17 -0.07 -0.69 0.41 0.00 0.00 173.24 173.14 1sha s VAL 45 N 0.36 0.63 0.28 3.43 1.01 -0.37 -1.51 120.40 124.23 1sha s VAL 45 Ca -0.03 -0.28 -0.23 0.00 0.00 0.00 0.00 61.98 61.44 1sha s VAL 45 Cb -0.14 -0.57 -0.09 0.00 0.00 0.00 0.00 36.38 35.58 1sha s VAL 45 CO 0.02 0.20 0.85 -0.94 0.00 0.00 0.00 175.10 175.23 1sha s SER 46 N 0.20 7.21 0.07 3.32 1.04 0.33 -1.03 113.70 124.84 1sha s SER 46 Ca -0.03 1.65 -0.03 0.00 0.48 0.00 0.00 55.95 58.02 1sha s SER 46 Cb -0.07 -2.51 -0.03 0.00 0.10 0.00 0.00 66.02 63.51 1sha s SER 46 CO 0.00 -0.02 0.05 -0.62 0.98 0.00 0.00 173.24 173.63 1sha s ASP 47 N -1.63 0.35 -0.03 7.02 2.15 0.52 -0.88 116.67 124.17 1sha s ASP 47 Ca 0.47 -0.91 0.03 0.00 0.43 0.00 0.00 52.55 52.57 1sha s ASP 47 Cb -0.18 0.26 -0.00 0.00 -0.30 0.00 0.00 42.92 42.70 1sha s ASP 47 CO 0.22 -0.66 -0.13 0.12 -0.17 0.00 0.00 175.17 174.56 1sha s PHE 48 N -3.91 1.31 -0.04 -5.34 2.19 -1.26 -1.72 117.98 109.20 1sha s PHE 48 Ca 0.08 -0.35 0.04 0.00 0.33 0.00 0.00 56.93 57.03 1sha s PHE 48 Cb 0.07 -0.90 -0.00 0.00 -1.31 0.00 0.00 43.02 40.87 1sha s PHE 48 CO -0.09 -0.13 -0.16 -0.51 1.83 0.00 0.00 175.22 176.16 1sha s ASP 49 N 0.11 2.05 -1.37 6.13 1.11 -0.90 -4.95 116.67 118.85 1sha s ASP 49 Ca -0.03 -0.34 -0.13 0.00 0.18 0.00 0.00 52.55 52.24 1sha s ASP 49 Cb -0.10 -0.61 0.09 0.00 1.07 0.00 0.00 42.92 43.38 1sha s ASP 49 CO 0.01 0.13 2.03 -3.20 1.18 0.00 0.00 175.17 175.32 1sha n ASN 50 N 3.22 4.45 0.00 0.27 5.15 -1.26 0.12 115.26 127.21 1sha n ASN 50 Ca -0.19 -2.95 0.00 0.00 -0.60 0.00 0.00 54.58 50.85 1sha n ASN 50 Cb 0.53 -1.60 0.00 0.00 -0.53 0.00 0.00 39.78 38.18 1sha n ASN 50 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1sha n ALA 51 N 5.52 0.00 0.02 5.20 0.00 -1.26 -4.91 120.51 125.08 1sha n ALA 51 Ca 0.47 0.00 -0.11 0.00 0.00 0.00 0.00 53.44 53.79 1sha n ALA 51 Cb 0.39 0.00 -0.14 0.00 0.00 0.00 0.00 19.45 19.70 1sha n ALA 51 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 1sha h LYS 52 N 0.00 0.09 0.00 0.00 6.56 -1.95 -3.50 116.57 117.76 1sha h LYS 52 Ca 0.00 -0.15 0.00 0.00 -1.06 0.00 0.00 60.65 59.44 1sha h LYS 52 Cb 0.00 0.06 0.00 0.00 -0.57 0.00 0.00 32.23 31.72 1sha h LYS 52 CO 0.00 0.83 0.00 0.41 -2.06 0.00 0.00 179.45 178.63 1sha n GLY 53 N 1.57 0.63 3.71 3.86 0.00 0.32 -4.76 105.19 110.52 1sha n GLY 53 Ca -0.14 -0.87 -0.42 0.00 0.00 0.00 0.00 46.02 44.59 1sha n GLY 53 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1sha s LEU 54 N 0.00 4.38 0.25 0.99 1.02 -1.26 -2.12 118.68 121.94 1sha s LEU 54 Ca 0.00 2.83 -0.18 0.00 0.02 0.00 0.00 54.13 56.79 1sha s LEU 54 Cb 0.00 -3.59 0.02 0.00 0.02 0.00 0.00 46.19 42.64 1sha s LEU 54 CO 0.00 -0.99 0.61 0.54 0.02 0.00 0.00 176.35 176.53 1sha s ASN 55 N 1.85 -0.24 -0.06 2.29 2.20 -0.70 -4.98 114.94 115.29 1sha s ASN 55 Ca 0.78 -0.62 0.04 0.00 -0.94 0.00 0.00 52.86 52.12 1sha s ASN 55 Cb -0.48 0.65 -0.00 0.00 -2.00 0.00 0.00 41.25 39.42 1sha s ASN 55 CO 0.34 -1.21 -0.19 -0.69 -2.94 0.00 0.00 177.10 172.41 1sha s VAL 56 N -3.92 1.65 -0.04 3.54 1.01 -1.26 -0.35 120.40 121.02 1sha s VAL 56 Ca 0.13 -0.81 -0.02 0.00 0.00 0.00 0.00 61.98 61.28 1sha s VAL 56 Cb -0.03 -1.43 -0.04 0.00 0.00 0.00 0.00 36.38 34.88 1sha s VAL 56 CO 0.04 0.47 0.07 -0.54 0.00 0.00 0.00 175.10 175.14 1sha s LYS 57 N 0.20 3.10 -0.11 2.72 -0.14 -0.20 -4.94 119.74 120.37 1sha s LYS 57 Ca -0.10 -0.41 0.02 0.00 -1.36 0.00 0.00 55.97 54.12 1sha s LYS 57 Cb -0.14 -2.89 -0.01 0.00 -1.68 0.00 0.00 37.83 33.11 1sha s LYS 57 CO 0.04 0.68 -0.20 -1.01 -0.76 0.00 0.00 175.35 174.11 1sha s HIS 58 N -1.10 2.66 -0.22 3.18 3.76 -1.26 -1.23 115.29 121.09 1sha s HIS 58 Ca 0.19 -0.90 0.01 0.00 -0.15 0.00 0.00 55.06 54.22 1sha s HIS 58 Cb -0.12 -1.77 0.04 0.00 1.11 0.00 0.00 32.58 31.84 1sha s HIS 58 CO 0.10 -0.34 -0.15 0.71 -0.85 0.00 0.00 174.74 174.20 1sha s TYR 59 N 0.36 2.99 0.03 1.40 2.02 0.17 -4.96 117.35 119.37 1sha s TYR 59 Ca -0.15 -1.88 -0.30 0.00 -0.37 0.00 0.00 57.07 54.36 1sha s TYR 59 Cb -0.17 -1.94 -0.06 0.00 -0.40 0.00 0.00 41.96 39.39 1sha s TYR 59 CO 0.07 -0.82 1.33 0.21 -1.57 0.00 0.00 175.55 174.77 1sha s LYS 60 N 1.23 4.33 -0.33 -0.62 2.20 -1.26 -0.07 119.74 125.22 1sha s LYS 60 Ca -0.01 1.91 -0.14 0.00 -0.36 0.00 0.00 55.97 57.37 1sha s LYS 60 Cb -0.16 -3.45 -0.02 0.00 -1.51 0.00 0.00 37.83 32.69 1sha s LYS 60 CO -0.09 -0.46 0.33 0.42 -0.36 0.00 0.00 175.35 175.19 1sha s ILE 61 N 1.78 5.20 0.08 5.43 1.01 0.95 -4.46 121.20 131.18 1sha s ILE 61 Ca 0.62 0.09 0.02 0.00 0.00 0.00 0.00 60.65 61.38 1sha s ILE 61 Cb -0.31 -3.76 -0.04 0.00 0.01 0.00 0.00 42.46 38.36 1sha s ILE 61 CO 0.27 -0.01 0.12 -0.13 0.00 0.00 0.00 174.94 175.20 1sha s ARG 62 N 1.95 3.05 -0.28 2.79 0.52 0.35 -1.37 118.95 125.96 1sha s ARG 62 Ca 0.11 -0.62 -0.11 0.00 -0.52 0.00 0.00 55.73 54.59 1sha s ARG 62 Cb -0.17 -2.82 -0.05 0.00 0.52 0.00 0.00 34.95 32.44 1sha s ARG 62 CO 0.11 0.58 0.18 0.21 0.02 0.00 0.00 175.30 176.40 1sha s LYS 63 N -2.44 3.92 0.57 3.54 2.20 -1.26 -0.91 119.74 125.35 1sha s LYS 63 Ca 0.31 -0.34 -0.20 0.00 -0.36 0.00 0.00 55.97 55.39 1sha s LYS 63 Cb -0.12 -3.64 -0.04 0.00 -1.51 0.00 0.00 37.83 32.51 1sha s LYS 63 CO 0.24 -0.19 1.22 -0.51 -0.36 0.00 0.00 175.35 175.75 1sha s LEU 64 N 1.75 3.73 0.22 5.43 2.01 0.22 -4.92 118.68 127.12 1sha s LEU 64 Ca 0.07 2.41 -0.02 0.00 0.01 0.00 0.00 54.13 56.60 1sha s LEU 64 Cb -0.16 -4.52 0.19 0.00 0.01 0.00 0.00 46.19 41.71 1sha s LEU 64 CO 0.10 -1.49 1.58 0.44 1.01 0.00 0.00 176.35 177.99 1sha h ASP 65 N 1.10 0.63 0.00 2.29 3.32 -1.99 0.10 116.42 121.88 1sha h ASP 65 Ca -0.50 -0.28 0.00 0.00 0.02 0.00 0.00 57.03 56.27 1sha h ASP 65 Cb 1.29 -0.18 0.00 0.00 0.22 0.00 0.00 39.33 40.66 1sha h ASP 65 CO 0.56 0.96 0.00 -1.54 -1.72 0.00 0.00 179.24 177.50 1sha n SER 66 N -4.03 0.00 0.00 6.45 3.41 -1.26 -4.87 113.62 113.32 1sha n SER 66 Ca -0.02 0.02 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 1sha n SER 66 Cb 0.52 -0.02 0.00 0.00 -0.26 0.00 0.00 64.21 64.45 1sha n SER 66 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1sha n GLY 67 N -1.01 3.09 3.48 5.00 0.00 0.35 -5.10 105.19 110.99 1sha n GLY 67 Ca 0.00 -1.00 -0.29 0.00 0.00 0.00 0.00 46.02 44.73 1sha n GLY 67 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1sha s GLY 68 N -0.53 1.52 0.02 -0.02 0.00 -1.25 -4.42 107.32 102.63 1sha s GLY 68 Ca 0.00 -0.38 0.05 0.00 0.00 0.00 0.00 44.72 44.40 1sha s GLY 68 CO 0.00 0.41 -0.13 -1.36 0.00 0.00 0.00 173.10 172.02 1sha s PHE 69 N -2.52 2.70 0.00 1.90 0.08 0.48 0.70 117.98 121.32 1sha s PHE 69 Ca 0.68 -0.16 -0.27 0.00 0.12 0.00 0.00 56.93 57.30 1sha s PHE 69 Cb -0.21 -1.53 0.06 0.00 -0.57 0.00 0.00 43.02 40.77 1sha s PHE 69 CO 0.62 0.29 0.61 1.52 -0.10 0.00 0.00 175.22 178.16 1sha s TYR 70 N -0.93 -0.57 -0.23 0.36 1.13 -0.09 0.05 117.35 117.07 1sha s TYR 70 Ca 0.15 0.83 -0.12 0.00 -1.41 0.00 0.00 57.07 56.52 1sha s TYR 70 Cb -0.11 0.40 -0.10 0.00 -1.10 0.00 0.00 41.96 41.05 1sha s TYR 70 CO 0.06 -0.64 -0.31 -0.89 -2.51 0.00 0.00 175.55 171.26 1sha n ILE 71 N 0.64 1.31 -4.25 -3.49 5.41 -1.26 -0.50 119.36 117.23 1sha n ILE 71 Ca -0.19 -0.29 -0.34 0.00 1.00 0.00 0.00 62.75 62.94 1sha n ILE 71 Cb 0.59 -1.86 -0.08 0.00 -0.71 0.00 0.00 39.64 37.58 1sha n ILE 71 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 176.55 176.97 1sha s THR 72 N -2.46 4.43 0.41 1.39 -4.23 -1.26 -4.92 115.64 108.99 1sha s THR 72 Ca -0.32 -0.39 0.21 0.00 -1.18 0.00 0.00 61.69 60.00 1sha s THR 72 Cb 0.12 -2.95 0.41 0.00 1.34 0.00 0.00 72.50 71.42 1sha s THR 72 CO 0.41 0.46 1.75 0.28 -0.54 0.00 0.00 174.62 176.98 1sha h SER 73 N 4.59 0.40 0.24 3.99 0.02 -2.01 -2.08 113.55 118.71 1sha h SER 73 Ca -0.50 0.09 0.00 0.00 -0.84 0.00 0.00 61.79 60.54 1sha h SER 73 Cb 1.19 0.03 0.00 0.00 0.14 0.00 0.00 62.40 63.75 1sha h SER 73 CO 0.58 0.04 -0.11 0.54 -1.14 0.00 0.00 176.83 176.74 1sha n ARG 74 N -4.62 0.90 -3.81 3.45 1.74 -1.26 -4.60 116.66 108.45 1sha n ARG 74 Ca 0.27 -0.37 -0.29 0.00 -0.77 0.00 0.00 57.85 56.69 1sha n ARG 74 Cb 0.97 -1.49 -0.16 0.00 -1.02 0.00 0.00 32.46 30.76 1sha n ARG 74 CO 0.00 0.00 0.00 0.99 -1.52 0.00 0.00 177.63 177.10 1sha s THR 75 N -2.36 1.05 0.17 0.55 2.01 -0.78 -5.12 115.64 111.17 1sha s THR 75 Ca 0.31 -1.17 0.07 0.00 0.31 0.00 0.00 61.69 61.21 1sha s THR 75 Cb 0.20 -1.59 -0.04 0.00 0.01 0.00 0.00 72.50 71.08 1sha s THR 75 CO 0.45 -0.38 0.05 -1.10 -0.69 0.00 0.00 174.62 172.95 1sha s GLN 76 N 1.57 2.57 0.10 4.92 -0.21 -1.26 -4.36 119.66 123.00 1sha s GLN 76 Ca 0.02 -1.03 0.06 0.00 0.02 0.00 0.00 55.36 54.43 1sha s GLN 76 Cb -0.18 -2.45 -0.03 0.00 1.00 0.00 0.00 33.01 31.35 1sha s GLN 76 CO -0.14 0.46 -0.15 -0.06 -2.12 0.00 0.00 175.29 173.28 1sha s PHE 77 N -1.75 1.40 -1.72 0.91 0.08 0.11 -4.93 117.98 112.07 1sha s PHE 77 Ca 0.29 -0.50 0.26 0.00 0.12 0.00 0.00 56.93 57.10 1sha s PHE 77 Cb -0.09 -0.75 0.75 0.00 -0.57 0.00 0.00 43.02 42.35 1sha s PHE 77 CO 0.20 0.13 1.56 -1.13 -0.10 0.00 0.00 175.22 175.89 1sha n SER 78 N 0.84 1.00 -3.51 1.36 3.41 -1.26 -0.39 113.62 115.06 1sha n SER 78 Ca -0.18 -0.86 -0.12 0.00 -0.26 0.00 0.00 58.87 57.46 1sha n SER 78 Cb 0.56 0.14 -0.03 0.00 -0.26 0.00 0.00 64.21 64.61 1sha n SER 78 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1sha s SER 79 N -2.52 -0.43 0.34 4.04 1.04 -1.26 -4.84 113.70 110.06 1sha s SER 79 Ca 0.24 -0.10 0.02 0.00 0.48 0.00 0.00 55.95 56.59 1sha s SER 79 Cb 0.19 0.54 0.62 0.00 0.10 0.00 0.00 66.02 67.47 1sha s SER 79 CO 0.53 -0.90 1.97 -0.07 0.98 0.00 0.00 173.24 175.74 1sha h LEU 80 N 2.20 0.78 -1.07 2.42 3.38 -1.97 -2.25 115.31 118.79 1sha h LEU 80 Ca -0.34 -0.01 -0.09 0.00 0.09 0.00 0.00 57.88 57.53 1sha h LEU 80 Cb 1.28 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 41.84 1sha h LEU 80 CO 0.42 0.54 -0.44 0.06 0.09 0.00 0.00 178.44 179.10 1sha h GLN 81 N 0.90 0.00 -0.15 1.13 -0.00 -1.99 -0.69 115.11 114.32 1sha h GLN 81 Ca 0.30 0.00 -0.20 0.00 -0.00 0.00 0.00 58.65 58.75 1sha h GLN 81 Cb 0.06 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.55 1sha h GLN 81 CO -0.09 0.44 -0.73 0.37 -0.00 0.00 0.00 178.83 178.83 1sha h GLN 82 N 0.00 0.67 -0.46 0.06 4.15 -1.89 -2.13 115.11 115.52 1sha h GLN 82 Ca -0.00 -0.53 -0.00 0.00 0.77 0.00 0.00 58.65 58.89 1sha h GLN 82 Cb 0.83 0.10 -0.02 0.00 0.21 0.00 0.00 27.48 28.60 1sha h GLN 82 CO 0.06 1.15 0.28 1.25 -1.93 0.00 0.00 178.83 179.64 1sha h LEU 83 N 0.47 0.55 -0.50 -2.39 6.46 -1.22 -1.41 115.31 117.27 1sha h LEU 83 Ca -0.04 -0.05 -0.03 0.00 -0.12 0.00 0.00 57.88 57.65 1sha h LEU 83 Cb 1.33 -0.14 -0.02 0.00 -0.73 0.00 0.00 40.66 41.10 1sha h LEU 83 CO 0.14 0.43 0.20 0.58 -0.62 0.00 0.00 178.44 179.17 1sha h VAL 84 N 0.61 1.21 -0.59 1.05 2.07 -1.10 -1.88 116.25 117.64 1sha h VAL 84 Ca 0.17 -0.67 0.01 0.00 0.82 0.00 0.00 66.70 67.02 1sha h VAL 84 Cb -0.02 0.72 -0.03 0.00 -1.52 0.00 0.00 31.29 30.44 1sha h VAL 84 CO -0.03 0.25 0.39 0.00 0.02 0.00 0.00 177.57 178.20 1sha h ALA 85 N 1.04 1.59 0.06 1.67 0.00 -1.24 -1.75 119.26 120.63 1sha h ALA 85 Ca 0.17 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.03 1sha h ALA 85 Cb 0.21 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.76 1sha h ALA 85 CO -0.01 0.38 -0.03 -0.92 0.00 0.00 0.00 179.25 178.67 1sha h TYR 86 N 0.79 -0.07 0.00 0.00 3.20 -1.00 -3.18 116.97 116.71 1sha h TYR 86 Ca 0.22 -0.00 0.00 0.00 3.14 0.00 0.00 58.73 62.08 1sha h TYR 86 Cb -0.08 0.02 0.00 0.00 1.54 0.00 0.00 36.73 38.21 1sha h TYR 86 CO -0.00 0.40 0.00 0.66 -1.64 0.00 0.00 178.16 177.58 1sha n TYR 87 N -4.89 0.00 0.43 -3.82 4.01 -0.73 -1.53 117.16 110.63 1sha n TYR 87 Ca -0.09 0.00 0.13 0.00 -0.16 0.00 0.00 57.90 57.79 1sha n TYR 87 Cb 0.26 -0.47 0.44 0.00 -0.31 0.00 0.00 39.34 39.26 1sha n TYR 87 CO 0.00 0.00 0.00 0.77 -0.46 0.00 0.00 176.86 177.17 1sha h SER 88 N 0.00 0.00 0.00 7.72 0.02 -1.30 -1.70 113.55 118.28 1sha h SER 88 Ca 0.00 0.00 -0.29 0.00 -0.84 0.00 0.00 61.79 60.66 1sha h SER 88 Cb 0.40 0.00 -0.05 0.00 0.14 0.00 0.00 62.40 62.88 1sha h SER 88 CO 0.00 0.00 -2.09 1.17 -1.14 0.00 0.00 176.83 174.77 1sha n LYS 89 N -2.52 0.55 -4.34 3.45 0.00 -0.70 -4.55 118.16 110.05 1sha n LYS 89 Ca 0.03 0.10 -0.21 0.00 0.00 0.00 0.00 58.31 58.24 1sha n LYS 89 Cb 0.36 -1.38 -0.16 0.00 0.00 0.00 0.00 35.03 33.84 1sha n LYS 89 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.40 176.39 1sha s HIS 90 N -2.38 0.98 0.04 5.64 3.76 -0.58 -5.04 115.29 117.71 1sha s HIS 90 Ca -0.25 -0.30 -0.19 0.00 -0.15 0.00 0.00 55.06 54.18 1sha s HIS 90 Cb 0.07 -0.76 -0.17 0.00 1.11 0.00 0.00 32.58 32.82 1sha s HIS 90 CO 0.45 -0.18 1.25 0.00 -0.85 0.00 0.00 174.74 175.41 1sha h ALA 91 N 6.87 0.21 -6.88 -1.40 0.00 -1.87 -3.36 119.26 112.83 1sha h ALA 91 Ca -0.35 -0.45 -0.58 0.00 0.00 0.00 0.00 54.91 53.53 1sha h ALA 91 Cb 1.17 -0.02 -0.14 0.00 0.00 0.00 0.00 17.79 18.79 1sha h ALA 91 CO 0.48 0.29 -0.95 -3.47 0.00 0.00 0.00 179.25 175.60 1sha n ASP 92 N -4.34 0.12 0.00 0.00 2.03 -1.26 -0.63 116.55 112.47 1sha n ASP 92 Ca -0.07 -1.19 0.00 0.00 0.52 0.00 0.00 54.79 54.04 1sha n ASP 92 Cb 0.52 -2.07 0.00 0.00 -0.72 0.00 0.00 41.12 38.85 1sha n ASP 92 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1sha n GLY 93 N -2.36 1.90 3.84 0.27 0.00 -1.26 -5.07 105.19 102.51 1sha n GLY 93 Ca -0.31 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.41 1sha n GLY 93 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1sha s LEU 94 N 0.00 3.08 0.60 0.99 1.02 0.19 -4.96 118.68 119.60 1sha s LEU 94 Ca 0.00 1.47 0.31 0.00 0.02 0.00 0.00 54.13 55.92 1sha s LEU 94 Cb 0.00 -4.36 1.86 0.00 0.02 0.00 0.00 46.19 43.71 1sha s LEU 94 CO 0.00 -1.30 2.26 0.00 0.02 0.00 0.00 176.35 177.33 1sha s HIS 96 N -4.60 -0.17 0.64 0.00 5.65 -1.26 -5.05 115.29 110.49 1sha s HIS 96 Ca -0.05 0.22 -0.17 0.00 0.25 0.00 0.00 55.06 55.31 1sha s HIS 96 Cb 0.15 0.49 -0.01 0.00 -1.18 0.00 0.00 32.58 32.03 1sha s HIS 96 CO 0.54 -0.20 1.18 0.50 -0.65 0.00 0.00 174.74 176.11 1sha s ARG 97 N -1.66 2.76 -0.01 2.88 3.52 -1.26 -4.79 118.95 120.39 1sha s ARG 97 Ca 0.06 1.69 -0.30 0.00 -0.13 0.00 0.00 55.73 57.05 1sha s ARG 97 Cb -0.01 -1.92 -0.04 0.00 -1.56 0.00 0.00 34.95 31.42 1sha s ARG 97 CO -0.04 -1.34 1.14 -0.51 -0.81 0.00 0.00 175.30 173.74 1sha s LEU 98 N -4.50 4.33 0.00 -0.88 1.43 -0.64 -4.50 118.68 113.92 1sha s LEU 98 Ca 0.74 1.83 0.00 0.00 -1.03 0.00 0.00 54.13 55.67 1sha s LEU 98 Cb -0.27 -3.57 0.00 0.00 0.03 0.00 0.00 46.19 42.38 1sha s LEU 98 CO 0.37 -0.47 0.00 0.35 0.23 0.00 0.00 176.35 176.84 1sha n THR 99 N 4.22 0.00 -2.60 5.49 -2.24 0.49 -4.44 114.28 115.19 1sha n THR 99 Ca 0.09 0.00 -0.34 0.00 -2.27 0.00 0.00 64.05 61.53 1sha n THR 99 Cb 0.47 0.00 -0.04 0.00 -2.10 0.00 0.00 70.33 68.66 1sha n THR 99 CO 0.00 0.00 0.00 0.20 -0.57 0.00 0.00 175.07 174.70 1sha s ASN 100 N 0.73 6.50 0.19 3.42 0.02 -1.26 -4.85 114.94 119.70 1sha s ASN 100 Ca 0.00 1.89 -0.30 0.00 -1.02 0.00 0.00 52.86 53.43 1sha s ASN 100 Cb 0.00 -2.56 -0.08 0.00 0.02 0.00 0.00 41.25 38.63 1sha s ASN 100 CO 0.00 -0.67 1.03 -0.69 0.02 0.00 0.00 177.10 176.78 1sha s VAL 101 N -2.00 4.02 0.19 1.60 1.01 -1.26 -0.69 120.40 123.27 1sha s VAL 101 Ca 0.66 1.83 -0.32 0.00 0.00 0.00 0.00 61.98 64.15 1sha s VAL 101 Cb -0.15 -4.17 -0.11 0.00 0.00 0.00 0.00 36.38 31.95 1sha s VAL 101 CO 0.19 0.36 1.68 0.00 0.00 0.00 0.00 175.10 177.32 1sha n PRO 103 N 4.04 2.32 -0.48 0.00 -0.02 -1.26 -4.92 135.00 134.68 1sha n PRO 103 Ca 0.15 0.82 0.00 0.00 -2.02 0.00 0.00 63.50 62.45 1sha n PRO 103 Cb 0.36 -2.55 0.00 0.00 -0.02 0.00 0.00 33.50 31.29 1sha n PRO 103 CO 0.00 0.00 0.00 0.25 1.98 0.00 0.00 175.50 177.73