#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1shb n GLU 3 N 0.00 0.00 -0.21 0.00 4.07 -1.26 -4.34 120.64 118.89 1shb n GLU 3 Ca 0.00 0.00 0.21 0.00 -0.06 0.00 0.00 57.16 57.31 1shb n GLU 3 Cb 0.00 0.00 0.38 0.00 -0.06 0.00 0.00 31.44 31.76 1shb n GLU 3 CO 0.00 0.00 0.00 -1.91 -0.06 0.00 0.00 177.13 175.16 1shb n GLU 4 N 0.00 -0.04 0.00 5.31 2.13 -1.26 0.08 120.64 126.86 1shb n GLU 4 Ca 0.00 0.92 0.12 0.00 0.66 0.00 0.00 57.16 58.86 1shb n GLU 4 Cb 0.00 -1.64 0.26 0.00 0.27 0.00 0.00 31.44 30.33 1shb n GLU 4 CO 0.00 0.00 0.00 -2.67 -0.41 0.00 0.00 177.13 174.05 1shb n TRP 5 N -4.52 0.00 -3.38 4.31 4.27 -1.26 -4.82 117.44 112.03 1shb n TRP 5 Ca 0.25 0.00 -0.41 0.00 -3.89 0.00 0.00 57.50 53.45 1shb n TRP 5 Cb 0.84 -0.17 -0.09 0.00 -1.36 0.00 0.00 31.31 30.52 1shb n TRP 5 CO 0.00 0.00 0.00 -0.47 -2.29 0.00 0.00 177.69 174.93 1shb s TYR 6 N -2.79 3.20 -1.36 -2.67 5.04 0.11 0.02 117.35 118.90 1shb s TYR 6 Ca 0.16 -0.09 0.18 0.00 -2.44 0.00 0.00 57.07 54.88 1shb s TYR 6 Cb 0.18 -2.71 0.59 0.00 0.35 0.00 0.00 41.96 40.37 1shb s TYR 6 CO 0.64 -0.49 1.50 1.19 -1.34 0.00 0.00 175.55 177.06 1shb n PHE 7 N 5.42 1.04 0.00 4.97 3.01 0.76 -4.96 117.46 127.70 1shb n PHE 7 Ca -0.09 -0.56 0.00 0.00 1.01 0.00 0.00 57.45 57.81 1shb n PHE 7 Cb 0.49 -0.11 0.00 0.00 -0.01 0.00 0.00 39.48 39.85 1shb n PHE 7 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1shb n GLY 8 N 1.11 3.04 3.33 1.37 0.00 -1.25 -3.71 105.19 109.09 1shb n GLY 8 Ca 0.22 -0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.81 1shb n GLY 8 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1shb n LYS 9 N 14.00 3.23 -4.39 1.61 5.02 -1.26 -1.60 118.16 134.78 1shb n LYS 9 Ca 0.00 -3.35 -0.24 0.00 -2.02 0.00 0.00 58.31 52.70 1shb n LYS 9 Cb 0.00 -3.28 -0.09 0.00 -0.02 0.00 0.00 35.03 31.64 1shb n LYS 9 CO 0.00 0.00 0.00 0.96 -0.52 0.00 0.00 177.40 177.84 1shb s ILE 10 N 2.95 2.87 0.40 -0.18 -4.36 -1.24 -5.05 121.20 116.59 1shb s ILE 10 Ca 0.48 -2.11 -0.09 0.00 -0.26 0.00 0.00 60.65 58.67 1shb s ILE 10 Cb 0.04 -2.49 -0.06 0.00 1.25 0.00 0.00 42.46 41.20 1shb s ILE 10 CO 0.02 -0.32 0.75 0.28 0.24 0.00 0.00 174.94 175.91 1shb s THR 11 N -2.25 4.83 0.29 8.37 -1.32 -1.26 -4.70 115.64 119.59 1shb s THR 11 Ca 0.29 0.50 0.04 0.00 -1.21 0.00 0.00 61.69 61.31 1shb s THR 11 Cb -0.06 -3.75 0.30 0.00 -1.51 0.00 0.00 72.50 67.47 1shb s THR 11 CO 0.16 -0.55 1.68 -0.09 -2.21 0.00 0.00 174.62 173.61 1shb h ARG 12 N 1.15 0.32 -0.50 7.08 2.43 -1.99 0.11 114.38 122.98 1shb h ARG 12 Ca -0.47 -0.02 -0.07 0.00 -0.81 0.00 0.00 59.98 58.61 1shb h ARG 12 Cb 1.19 -0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 30.65 1shb h ARG 12 CO 0.64 0.21 0.05 -0.09 -1.51 0.00 0.00 179.97 179.27 1shb h ARG 13 N 0.33 0.85 -0.15 0.20 1.12 -1.98 0.01 114.38 114.75 1shb h ARG 13 Ca 0.57 -0.24 -0.13 0.00 -1.11 0.00 0.00 59.98 59.06 1shb h ARG 13 Cb 1.12 -0.09 -0.01 0.00 -0.01 0.00 0.00 29.97 30.98 1shb h ARG 13 CO -0.58 0.86 -0.48 0.93 -3.11 0.00 0.00 179.97 177.59 1shb h GLU 14 N 0.72 0.39 -0.39 0.20 4.39 -1.73 -1.03 114.58 117.13 1shb h GLU 14 Ca 0.15 -0.22 -0.09 0.00 0.34 0.00 0.00 59.36 59.54 1shb h GLU 14 Cb 0.45 0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 29.09 1shb h GLU 14 CO 0.02 0.79 -0.11 0.66 -1.16 0.00 0.00 179.01 179.21 1shb h SER 15 N 0.31 0.68 -0.23 1.42 4.64 -0.62 0.15 113.55 119.91 1shb h SER 15 Ca 0.02 -0.20 -0.15 0.00 -0.47 0.00 0.00 61.79 60.99 1shb h SER 15 Cb 0.97 -0.18 -0.01 0.00 -0.31 0.00 0.00 62.40 62.87 1shb h SER 15 CO 0.08 0.82 -0.41 -0.33 -0.87 0.00 0.00 176.83 176.13 1shb h GLU 16 N 0.63 0.77 0.13 4.77 5.08 -0.88 0.33 114.58 125.42 1shb h GLU 16 Ca 0.11 -0.41 0.01 0.00 -1.00 0.00 0.00 59.36 58.07 1shb h GLU 16 Cb 0.56 0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.81 1shb h GLU 16 CO 0.03 1.04 -0.17 -0.09 -1.00 0.00 0.00 179.01 178.82 1shb h ARG 17 N 0.63 -0.33 -0.86 2.33 2.43 -0.62 -0.18 114.38 117.77 1shb h ARG 17 Ca 0.05 0.02 -0.02 0.00 -0.81 0.00 0.00 59.98 59.22 1shb h ARG 17 Cb 0.97 0.08 -0.04 0.00 -0.42 0.00 0.00 29.97 30.55 1shb h ARG 17 CO 0.09 -0.22 0.47 -0.07 -1.51 0.00 0.00 179.97 178.73 1shb h LEU 18 N -0.35 1.08 -0.11 3.80 3.38 -0.52 -3.23 115.31 119.37 1shb h LEU 18 Ca 0.01 -0.10 -0.16 0.00 0.09 0.00 0.00 57.88 57.72 1shb h LEU 18 Cb 0.35 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 40.80 1shb h LEU 18 CO -0.07 0.88 -0.76 -0.07 0.09 0.00 0.00 178.44 178.51 1shb h LEU 19 N 1.21 0.00 0.00 1.67 -0.00 -0.15 -3.23 115.31 114.81 1shb h LEU 19 Ca 0.30 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 58.18 1shb h LEU 19 Cb 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 40.70 1shb h LEU 19 CO -0.05 0.76 0.00 0.18 -0.00 0.00 0.00 178.44 179.33 1shb n LEU 20 N -3.34 0.00 -4.64 1.67 4.32 -0.09 -4.79 117.00 110.13 1shb n LEU 20 Ca 0.01 0.00 -0.43 0.00 -0.02 0.00 0.00 56.01 55.57 1shb n LEU 20 Cb 0.82 0.00 -0.03 0.00 -1.62 0.00 0.00 43.42 42.59 1shb n LEU 20 CO 0.44 0.00 1.56 0.21 -1.22 0.00 0.00 177.39 178.38 1shb s ASN 21 N -1.19 6.21 0.17 -1.43 2.47 -1.22 -4.84 114.94 115.11 1shb s ASN 21 Ca 0.06 2.09 0.14 0.00 0.42 0.00 0.00 52.86 55.57 1shb s ASN 21 Cb 0.03 -2.53 0.70 0.00 -1.45 0.00 0.00 41.25 38.00 1shb s ASN 21 CO 0.04 -1.33 1.44 -0.81 -3.72 0.00 0.00 177.10 172.72 1shb n PRO 22 N 7.83 0.09 0.12 0.43 -0.04 -1.26 -0.85 135.00 141.31 1shb n PRO 22 Ca 0.22 0.51 -0.01 0.00 -0.04 0.00 0.00 63.50 64.17 1shb n PRO 22 Cb 0.44 -1.74 0.06 0.00 -0.04 0.00 0.00 33.50 32.21 1shb n PRO 22 CO 0.00 0.00 0.00 0.93 -0.04 0.00 0.00 175.50 176.39 1shb h GLU 23 N 0.00 0.00 -6.26 0.54 5.08 -1.95 -3.45 114.58 108.54 1shb h GLU 23 Ca 0.00 0.00 -0.55 0.00 -1.00 0.00 0.00 59.36 57.81 1shb h GLU 23 Cb 0.10 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.34 1shb h GLU 23 CO 0.00 0.67 1.12 -0.80 -1.00 0.00 0.00 179.01 179.00 1shb s ASN 24 N -6.60 6.57 1.15 1.42 0.01 -0.03 -5.02 114.94 112.43 1shb s ASN 24 Ca 0.01 2.17 -0.17 0.00 -0.71 0.00 0.00 52.86 54.16 1shb s ASN 24 Cb 0.10 -2.53 0.16 0.00 0.41 0.00 0.00 41.25 39.39 1shb s ASN 24 CO 0.76 -1.01 0.27 -0.81 -1.51 0.00 0.00 177.10 174.80 1shb n PRO 25 N 7.28 -1.92 -2.31 -0.60 -0.04 -1.26 -4.92 135.00 131.23 1shb n PRO 25 Ca 0.18 -0.54 -0.41 0.00 -0.04 0.00 0.00 63.50 62.68 1shb n PRO 25 Cb 0.43 -1.82 -0.03 0.00 -0.04 0.00 0.00 33.50 32.04 1shb n PRO 25 CO 0.00 0.00 0.00 0.50 -0.04 0.00 0.00 175.50 175.96 1shb s ARG 26 N -3.69 4.44 0.00 0.54 3.52 -1.26 -2.91 118.95 119.58 1shb s ARG 26 Ca 0.59 1.94 0.00 0.00 -0.13 0.00 0.00 55.73 58.14 1shb s ARG 26 Cb -0.15 -3.23 0.00 0.00 -1.56 0.00 0.00 34.95 30.01 1shb s ARG 26 CO 0.66 -0.18 0.00 0.41 -0.81 0.00 0.00 175.30 175.38 1shb n GLY 27 N 2.39 0.76 3.76 8.12 0.00 -0.38 -4.63 105.19 115.20 1shb n GLY 27 Ca 0.06 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.67 1shb n GLY 27 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1shb s THR 28 N -2.22 3.00 0.24 2.61 2.01 -1.15 -1.08 115.64 119.06 1shb s THR 28 Ca 0.00 0.93 -0.08 0.00 0.31 0.00 0.00 61.69 62.86 1shb s THR 28 Cb 0.00 -3.59 -0.02 0.00 0.01 0.00 0.00 72.50 68.90 1shb s THR 28 CO 0.00 0.19 0.35 0.72 -0.69 0.00 0.00 174.62 175.19 1shb s PHE 29 N -0.66 0.71 0.10 4.92 -0.71 -0.06 -0.28 117.98 122.00 1shb s PHE 29 Ca 0.51 -1.01 -0.20 0.00 -1.04 0.00 0.00 56.93 55.19 1shb s PHE 29 Cb -0.37 -0.10 0.05 0.00 -1.21 0.00 0.00 43.02 41.38 1shb s PHE 29 CO 0.45 -0.88 0.49 -0.48 -1.34 0.00 0.00 175.22 173.47 1shb s LEU 30 N -3.09 0.00 -0.07 -1.99 0.05 -0.78 -0.40 118.68 112.41 1shb s LEU 30 Ca 0.29 -0.03 0.03 0.00 0.05 0.00 0.00 54.13 54.47 1shb s LEU 30 Cb 0.02 2.11 -0.02 0.00 -2.05 0.00 0.00 46.19 46.25 1shb s LEU 30 CO 0.11 -0.81 -0.16 -0.69 -0.55 0.00 0.00 176.35 174.24 1shb s VAL 31 N -3.17 2.83 0.23 1.48 1.01 0.10 -1.56 120.40 121.33 1shb s VAL 31 Ca -0.01 -0.79 -0.00 0.00 0.00 0.00 0.00 61.98 61.18 1shb s VAL 31 Cb 0.00 -2.11 -0.03 0.00 0.00 0.00 0.00 36.38 34.23 1shb s VAL 31 CO -0.08 0.57 0.19 0.00 0.00 0.00 0.00 175.10 175.79 1shb s ARG 32 N -0.34 1.35 0.38 2.72 1.70 -0.74 -0.17 118.95 123.85 1shb s ARG 32 Ca 0.03 -1.68 -0.24 0.00 -0.47 0.00 0.00 55.73 53.36 1shb s ARG 32 Cb -0.13 0.30 -0.09 0.00 -0.57 0.00 0.00 34.95 34.46 1shb s ARG 32 CO 0.02 -0.47 1.03 -1.21 -1.08 0.00 0.00 175.30 173.60 1shb s GLU 33 N -3.98 4.26 0.25 3.89 2.02 -0.63 0.38 118.70 124.89 1shb s GLU 33 Ca 0.38 1.48 -0.30 0.00 0.02 0.00 0.00 54.97 56.55 1shb s GLU 33 Cb 0.05 -2.60 -0.09 0.00 0.10 0.00 0.00 34.13 31.59 1shb s GLU 33 CO 0.15 -0.05 1.06 0.45 0.02 0.00 0.00 175.26 176.89 1shb s SER 34 N -1.56 7.36 0.00 -0.19 0.15 0.27 -4.57 113.70 115.16 1shb s SER 34 Ca 0.56 2.16 -0.19 0.00 0.70 0.00 0.00 55.95 59.18 1shb s SER 34 Cb -0.21 -2.62 -0.27 0.00 -1.71 0.00 0.00 66.02 61.21 1shb s SER 34 CO 0.27 -0.08 1.05 -0.33 1.20 0.00 0.00 173.24 175.34 1shb h GLU 35 N 4.15 0.44 -0.06 5.44 5.08 -1.90 -3.37 114.58 124.35 1shb h GLU 35 Ca -0.46 -0.56 -0.20 0.00 -1.00 0.00 0.00 59.36 57.14 1shb h GLU 35 Cb 1.21 0.18 -0.00 0.00 0.50 0.00 0.00 28.75 30.64 1shb h GLU 35 CO 0.68 1.22 -0.80 1.79 -1.00 0.00 0.00 179.01 180.90 1shb h THR 36 N -0.07 1.38 -3.81 1.13 1.35 -1.98 -3.41 112.91 107.50 1shb h THR 36 Ca -0.12 -2.21 -0.67 0.00 -0.55 0.00 0.00 66.41 62.86 1shb h THR 36 Cb 1.56 2.19 -0.38 0.00 -1.73 0.00 0.00 68.15 69.79 1shb h THR 36 CO 0.16 0.67 -0.77 -0.89 -0.25 0.00 0.00 175.52 174.44 1shb s THR 37 N -3.53 2.24 0.12 6.82 2.01 -1.26 -5.07 115.64 116.98 1shb s THR 37 Ca -0.06 -1.86 -0.30 0.00 0.31 0.00 0.00 61.69 59.78 1shb s THR 37 Cb 0.10 -2.43 -0.06 0.00 0.01 0.00 0.00 72.50 70.11 1shb s THR 37 CO 0.85 -0.22 1.04 -0.54 -0.69 0.00 0.00 174.62 175.07 1shb s LYS 38 N 1.04 4.62 0.00 4.92 1.02 -1.26 -2.23 119.74 127.84 1shb s LYS 38 Ca -0.02 1.59 0.00 0.00 0.02 0.00 0.00 55.97 57.56 1shb s LYS 38 Cb -0.20 -3.34 0.00 0.00 -0.52 0.00 0.00 37.83 33.77 1shb s LYS 38 CO -0.06 0.08 0.00 0.41 -0.92 0.00 0.00 175.35 174.87 1shb n GLY 39 N 2.33 1.18 3.74 -3.33 0.00 -1.26 -5.06 105.19 102.80 1shb n GLY 39 Ca 0.04 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.83 1shb n GLY 39 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1shb s ALA 40 N -2.73 3.52 0.45 4.61 0.00 -0.95 -4.61 121.76 122.05 1shb s ALA 40 Ca 0.00 -1.81 0.07 0.00 0.00 0.00 0.00 51.96 50.22 1shb s ALA 40 Cb 0.00 -0.77 -0.02 0.00 0.00 0.00 0.00 23.12 22.33 1shb s ALA 40 CO 0.00 0.04 0.29 0.71 0.00 0.00 0.00 175.76 176.80 1shb s TYR 41 N -2.41 2.39 -0.02 0.00 1.51 -0.25 -0.57 117.35 118.00 1shb s TYR 41 Ca 0.38 -0.63 0.01 0.00 -1.01 0.00 0.00 57.07 55.82 1shb s TYR 41 Cb -0.03 -2.01 0.01 0.00 -0.11 0.00 0.00 41.96 39.82 1shb s TYR 41 CO 0.23 -0.07 -0.03 0.00 -1.11 0.00 0.00 175.55 174.57 1shb s LEU 43 N 0.36 4.77 -0.18 0.00 2.96 0.16 -1.79 118.68 124.95 1shb s LEU 43 Ca -0.04 -0.61 -0.04 0.00 -0.22 0.00 0.00 54.13 53.23 1shb s LEU 43 Cb -0.07 -2.20 -0.02 0.00 0.50 0.00 0.00 46.19 44.40 1shb s LEU 43 CO -0.01 -0.37 -0.04 -0.44 -1.32 0.00 0.00 176.35 174.18 1shb s SER 44 N 1.72 4.58 -0.01 3.68 0.01 -0.60 -0.67 113.70 122.41 1shb s SER 44 Ca 0.07 -0.24 0.01 0.00 1.31 0.00 0.00 55.95 57.10 1shb s SER 44 Cb -0.18 -1.76 0.01 0.00 0.21 0.00 0.00 66.02 64.30 1shb s SER 44 CO 0.11 0.09 -0.02 -0.69 0.41 0.00 0.00 173.24 173.14 1shb s VAL 45 N 0.84 0.22 0.42 3.43 1.01 -0.15 -1.87 120.40 124.30 1shb s VAL 45 Ca -0.01 -0.06 -0.19 0.00 0.00 0.00 0.00 61.98 61.72 1shb s VAL 45 Cb -0.15 -0.23 -0.10 0.00 0.00 0.00 0.00 36.38 35.90 1shb s VAL 45 CO 0.02 0.10 0.91 -0.94 0.00 0.00 0.00 175.10 175.19 1shb s SER 46 N 0.30 6.87 0.34 3.32 1.04 0.61 -0.54 113.70 125.64 1shb s SER 46 Ca -0.03 1.60 0.00 0.00 0.48 0.00 0.00 55.95 58.00 1shb s SER 46 Cb -0.06 -2.50 -0.01 0.00 0.10 0.00 0.00 66.02 63.55 1shb s SER 46 CO -0.01 -0.36 0.42 -0.62 0.98 0.00 0.00 173.24 173.65 1shb s ASP 47 N -2.32 1.12 -0.10 7.02 -1.08 0.98 -1.25 116.67 121.03 1shb s ASP 47 Ca 0.60 -1.56 -0.09 0.00 -0.52 0.00 0.00 52.55 50.98 1shb s ASP 47 Cb -0.09 0.63 0.03 0.00 -1.46 0.00 0.00 42.92 42.03 1shb s ASP 47 CO 0.16 -1.23 0.28 0.12 0.52 0.00 0.00 175.17 175.02 1shb s PHE 48 N -3.17 -0.31 -0.08 -5.34 5.36 -1.26 -1.61 117.98 111.58 1shb s PHE 48 Ca 0.33 0.76 0.04 0.00 -0.96 0.00 0.00 56.93 57.10 1shb s PHE 48 Cb 0.00 0.10 -0.01 0.00 -0.34 0.00 0.00 43.02 42.77 1shb s PHE 48 CO 0.22 -0.16 -0.19 0.34 -1.46 0.00 0.00 175.22 173.97 1shb s ASP 49 N 0.28 3.53 0.31 6.13 2.15 -0.61 -4.98 116.67 123.49 1shb s ASP 49 Ca -0.01 -0.40 -0.00 0.00 0.43 0.00 0.00 52.55 52.57 1shb s ASP 49 Cb -0.03 -1.09 0.50 0.00 -0.30 0.00 0.00 42.92 42.00 1shb s ASP 49 CO -0.01 0.24 1.95 -1.13 -0.17 0.00 0.00 175.17 176.05 1shb h ASN 50 N 6.11 0.91 0.83 -0.34 -1.24 -2.01 0.35 115.58 120.19 1shb h ASN 50 Ca -0.32 -0.01 -0.24 0.00 0.71 0.00 0.00 56.30 56.44 1shb h ASN 50 Cb 1.19 -0.21 -0.03 0.00 0.73 0.00 0.00 38.32 39.99 1shb h ASN 50 CO 0.50 0.63 -1.23 0.00 -1.29 0.00 0.00 177.43 176.04 1shb h ALA 51 N 1.50 0.47 0.00 1.57 0.00 -2.05 -3.38 119.26 117.36 1shb h ALA 51 Ca 0.33 -1.08 0.00 0.00 0.00 0.00 0.00 54.91 54.16 1shb h ALA 51 Cb 0.01 0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.85 1shb h ALA 51 CO -0.10 1.34 -1.48 1.63 0.00 0.00 0.00 179.25 180.64 1shb n LYS 52 N -3.27 0.77 0.00 0.00 4.76 -1.06 -5.10 118.16 114.26 1shb n LYS 52 Ca -0.06 -0.11 0.00 0.00 -2.87 0.00 0.00 58.31 55.28 1shb n LYS 52 Cb 0.98 -1.31 0.00 0.00 -1.84 0.00 0.00 35.03 32.86 1shb n LYS 52 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 1shb n GLY 53 N 1.63 -1.33 3.56 0.72 0.00 0.12 -4.92 105.19 104.98 1shb n GLY 53 Ca -0.02 -1.42 -0.51 0.00 0.00 0.00 0.00 46.02 44.07 1shb n GLY 53 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1shb n LEU 54 N 0.00 1.17 -3.66 0.99 4.32 -1.26 -1.57 117.00 117.00 1shb n LEU 54 Ca 0.00 1.14 -0.10 0.00 -0.02 0.00 0.00 56.01 57.03 1shb n LEU 54 Cb 0.00 -1.15 -0.03 0.00 -1.62 0.00 0.00 43.42 40.62 1shb n LEU 54 CO 0.00 -1.42 0.30 0.54 -1.22 0.00 0.00 177.39 175.59 1shb s ASN 55 N 0.07 -0.33 -0.11 -1.43 2.20 -0.63 -4.94 114.94 109.77 1shb s ASN 55 Ca 0.78 -0.35 0.03 0.00 -0.94 0.00 0.00 52.86 52.38 1shb s ASN 55 Cb -0.94 0.58 0.00 0.00 -2.00 0.00 0.00 41.25 38.89 1shb s ASN 55 CO 0.52 -1.02 -0.23 -0.69 -2.94 0.00 0.00 177.10 172.73 1shb s VAL 56 N -3.84 2.12 -0.13 3.54 1.01 -1.26 -0.02 120.40 121.83 1shb s VAL 56 Ca 0.06 -0.99 -0.10 0.00 0.00 0.00 0.00 61.98 60.96 1shb s VAL 56 Cb -0.01 -1.82 -0.05 0.00 0.00 0.00 0.00 36.38 34.50 1shb s VAL 56 CO -0.06 0.55 0.20 -0.54 0.00 0.00 0.00 175.10 175.26 1shb s LYS 57 N 0.47 3.85 -0.15 2.72 -0.14 0.29 -4.92 119.74 121.87 1shb s LYS 57 Ca -0.15 -0.04 0.00 0.00 -1.36 0.00 0.00 55.97 54.42 1shb s LYS 57 Cb -0.17 -3.30 -0.01 0.00 -1.68 0.00 0.00 37.83 32.67 1shb s LYS 57 CO 0.06 0.54 -0.15 -1.01 -0.76 0.00 0.00 175.35 174.03 1shb s HIS 58 N -0.39 2.79 -0.10 3.18 3.76 -1.26 -0.98 115.29 122.28 1shb s HIS 58 Ca 0.15 -0.92 0.03 0.00 -0.15 0.00 0.00 55.06 54.17 1shb s HIS 58 Cb -0.13 -1.88 0.00 0.00 1.11 0.00 0.00 32.58 31.69 1shb s HIS 58 CO 0.04 -0.40 -0.22 0.71 -0.85 0.00 0.00 174.74 174.02 1shb s TYR 59 N 0.69 2.43 -0.02 1.40 2.02 0.16 -4.97 117.35 119.05 1shb s TYR 59 Ca -0.07 -1.03 -0.30 0.00 -0.37 0.00 0.00 57.07 55.30 1shb s TYR 59 Cb -0.16 -1.64 -0.03 0.00 -0.40 0.00 0.00 41.96 39.74 1shb s TYR 59 CO 0.02 -0.44 1.00 0.21 -1.57 0.00 0.00 175.55 174.78 1shb s LYS 60 N 0.48 4.52 -0.36 -0.62 2.20 -1.26 0.36 119.74 125.06 1shb s LYS 60 Ca -0.16 1.44 -0.13 0.00 -0.36 0.00 0.00 55.97 56.76 1shb s LYS 60 Cb -0.17 -3.47 -0.01 0.00 -1.51 0.00 0.00 37.83 32.67 1shb s LYS 60 CO 0.06 -0.12 0.25 0.42 -0.36 0.00 0.00 175.35 175.60 1shb s ILE 61 N 1.24 5.20 0.18 5.43 1.01 0.83 -4.43 121.20 130.65 1shb s ILE 61 Ca 0.52 -0.37 -0.05 0.00 0.00 0.00 0.00 60.65 60.76 1shb s ILE 61 Cb -0.21 -3.73 -0.05 0.00 0.01 0.00 0.00 42.46 38.47 1shb s ILE 61 CO 0.26 -0.09 0.41 -0.13 0.00 0.00 0.00 174.94 175.40 1shb s ARG 62 N 1.70 3.62 -0.20 2.79 0.52 0.75 -1.10 118.95 127.03 1shb s ARG 62 Ca 0.06 -0.08 -0.03 0.00 -0.52 0.00 0.00 55.73 55.16 1shb s ARG 62 Cb -0.18 -2.81 -0.00 0.00 0.52 0.00 0.00 34.95 32.48 1shb s ARG 62 CO 0.10 0.42 -0.08 0.21 0.02 0.00 0.00 175.30 175.97 1shb s LYS 63 N -2.87 3.32 0.78 3.54 2.20 -1.26 -1.39 119.74 124.06 1shb s LYS 63 Ca 0.42 -0.66 -0.11 0.00 -0.36 0.00 0.00 55.97 55.25 1shb s LYS 63 Cb -0.12 -2.89 0.06 0.00 -1.51 0.00 0.00 37.83 33.38 1shb s LYS 63 CO 0.26 -0.14 1.09 -0.51 -0.36 0.00 0.00 175.35 175.68 1shb s LEU 64 N 1.29 2.93 0.26 5.43 2.01 0.14 -4.95 118.68 125.78 1shb s LEU 64 Ca 0.03 1.74 -0.05 0.00 0.01 0.00 0.00 54.13 55.86 1shb s LEU 64 Cb -0.14 -4.42 0.30 0.00 0.01 0.00 0.00 46.19 41.94 1shb s LEU 64 CO -0.04 -2.04 1.89 0.44 1.01 0.00 0.00 176.35 177.61 1shb h ASP 65 N -1.14 1.04 -0.22 2.29 3.32 -2.00 -2.31 116.42 117.40 1shb h ASP 65 Ca -0.44 -0.08 0.06 0.00 0.02 0.00 0.00 57.03 56.59 1shb h ASP 65 Cb 1.24 -0.26 -0.01 0.00 0.22 0.00 0.00 39.33 40.51 1shb h ASP 65 CO 0.53 0.83 0.26 0.77 -1.72 0.00 0.00 179.24 179.90 1shb h SER 66 N 1.17 0.00 0.00 6.45 4.64 -2.06 -3.46 113.55 120.29 1shb h SER 66 Ca 0.30 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.62 1shb h SER 66 Cb 0.01 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.10 1shb h SER 66 CO -0.05 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.52 1shb n GLY 67 N -1.41 2.09 3.72 -0.77 0.00 -0.87 -5.14 105.19 102.81 1shb n GLY 67 Ca 0.03 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.76 1shb n GLY 67 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1shb s GLY 68 N -1.80 1.59 0.08 -0.02 0.00 -1.26 -4.69 107.32 101.21 1shb s GLY 68 Ca 0.00 -0.28 0.08 0.00 0.00 0.00 0.00 44.72 44.52 1shb s GLY 68 CO 0.00 0.27 -0.22 -1.36 0.00 0.00 0.00 173.10 171.78 1shb s PHE 69 N -3.02 1.94 -0.19 1.90 0.40 0.10 -0.68 117.98 118.43 1shb s PHE 69 Ca 0.64 -0.39 -0.28 0.00 -0.60 0.00 0.00 56.93 56.30 1shb s PHE 69 Cb -0.17 -1.11 0.09 0.00 0.51 0.00 0.00 43.02 42.33 1shb s PHE 69 CO 0.56 0.17 0.79 1.52 0.70 0.00 0.00 175.22 178.97 1shb s TYR 70 N -0.96 -0.64 -0.20 0.36 1.13 -0.49 -0.51 117.35 116.05 1shb s TYR 70 Ca 0.09 1.37 -0.20 0.00 -1.41 0.00 0.00 57.07 56.92 1shb s TYR 70 Cb -0.10 0.35 -0.20 0.00 -1.10 0.00 0.00 41.96 40.92 1shb s TYR 70 CO 0.03 -0.43 0.23 0.82 -2.51 0.00 0.00 175.55 173.69 1shb h ILE 71 N 3.42 0.87 -4.18 -3.49 2.04 -1.78 0.21 117.51 114.61 1shb h ILE 71 Ca -0.27 -2.19 -0.69 0.00 1.00 0.00 0.00 64.86 62.70 1shb h ILE 71 Cb 1.16 2.24 -0.26 0.00 -0.74 0.00 0.00 36.82 39.21 1shb h ILE 71 CO 0.20 0.37 -0.81 0.42 0.00 0.00 0.00 178.15 178.33 1shb s THR 72 N -2.39 2.69 0.65 -0.27 -4.23 -1.26 -4.86 115.64 105.97 1shb s THR 72 Ca -0.28 -0.86 0.41 0.00 -1.18 0.00 0.00 61.69 59.78 1shb s THR 72 Cb 0.06 -2.02 0.42 0.00 1.34 0.00 0.00 72.50 72.30 1shb s THR 72 CO 0.61 0.58 2.35 0.77 -0.54 0.00 0.00 174.62 178.39 1shb h SER 73 N 5.49 0.00 -0.47 3.99 4.64 -1.98 -2.24 113.55 122.98 1shb h SER 73 Ca -0.44 0.00 0.14 0.00 -0.47 0.00 0.00 61.79 61.02 1shb h SER 73 Cb 1.15 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.22 1shb h SER 73 CO 0.49 0.00 0.41 0.03 -0.87 0.00 0.00 176.83 176.89 1shb h ARG 74 N 0.00 0.00 -2.82 4.77 3.08 -2.01 -3.39 114.38 114.01 1shb h ARG 74 Ca 0.00 0.00 -0.49 0.00 0.07 0.00 0.00 59.98 59.56 1shb h ARG 74 Cb 0.00 0.00 -0.40 0.00 0.08 0.00 0.00 29.97 29.66 1shb h ARG 74 CO -0.00 0.00 -0.76 0.99 -1.07 0.00 0.00 179.97 179.13 1shb s THR 75 N -4.80 -0.11 0.10 2.04 2.01 -0.84 -5.13 115.64 108.91 1shb s THR 75 Ca -0.05 -0.53 0.05 0.00 0.31 0.00 0.00 61.69 61.47 1shb s THR 75 Cb 0.18 -0.84 -0.04 0.00 0.01 0.00 0.00 72.50 71.80 1shb s THR 75 CO 0.64 -0.56 -0.01 -1.10 -0.69 0.00 0.00 174.62 172.91 1shb s GLN 76 N 2.14 2.51 0.07 4.92 -0.21 -1.26 -4.46 119.66 123.36 1shb s GLN 76 Ca 0.07 -0.88 0.04 0.00 0.02 0.00 0.00 55.36 54.61 1shb s GLN 76 Cb -0.16 -2.51 -0.03 0.00 1.00 0.00 0.00 33.01 31.32 1shb s GLN 76 CO -0.27 0.53 -0.12 -0.06 -2.12 0.00 0.00 175.29 173.24 1shb s PHE 77 N -1.35 1.07 -0.82 0.91 0.08 0.33 -4.94 117.98 113.25 1shb s PHE 77 Ca 0.26 -0.49 0.26 0.00 0.12 0.00 0.00 56.93 57.07 1shb s PHE 77 Cb -0.11 -0.61 0.67 0.00 -0.57 0.00 0.00 43.02 42.40 1shb s PHE 77 CO 0.18 0.02 1.57 -1.13 -0.10 0.00 0.00 175.22 175.76 1shb n SER 78 N 1.23 0.53 -3.66 1.36 3.41 -1.26 0.03 113.62 115.25 1shb n SER 78 Ca -0.21 0.21 -0.11 0.00 -0.26 0.00 0.00 58.87 58.50 1shb n SER 78 Cb 0.55 -0.16 -0.05 0.00 -0.26 0.00 0.00 64.21 64.28 1shb n SER 78 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1shb s SER 79 N -3.74 -0.23 0.31 4.04 1.04 -1.26 -4.84 113.70 109.01 1shb s SER 79 Ca 0.10 -0.21 0.04 0.00 0.48 0.00 0.00 55.95 56.36 1shb s SER 79 Cb 0.15 0.44 0.51 0.00 0.10 0.00 0.00 66.02 67.22 1shb s SER 79 CO 0.65 -0.77 1.78 -0.07 0.98 0.00 0.00 173.24 175.81 1shb h LEU 80 N 2.66 0.42 -1.54 2.42 3.38 -1.98 -2.78 115.31 117.88 1shb h LEU 80 Ca -0.33 -0.12 -0.04 0.00 0.09 0.00 0.00 57.88 57.47 1shb h LEU 80 Cb 1.23 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.86 1shb h LEU 80 CO 0.46 0.63 -0.18 0.06 0.09 0.00 0.00 178.44 179.50 1shb h GLN 81 N 0.39 0.06 -0.03 1.13 -0.00 -1.99 -1.63 115.11 113.04 1shb h GLN 81 Ca 0.06 -0.01 -0.23 0.00 -0.00 0.00 0.00 58.65 58.47 1shb h GLN 81 Cb 0.57 -0.01 0.01 0.00 -0.00 0.00 0.00 27.48 28.05 1shb h GLN 81 CO 0.04 0.25 -0.91 0.37 -0.00 0.00 0.00 178.83 178.58 1shb h GLN 82 N 0.06 0.53 -0.47 0.06 4.15 -1.92 -1.67 115.11 115.85 1shb h GLN 82 Ca 0.01 -0.53 0.00 0.00 0.77 0.00 0.00 58.65 58.91 1shb h GLN 82 Cb 0.36 0.14 -0.02 0.00 0.21 0.00 0.00 27.48 28.17 1shb h GLN 82 CO 0.03 1.16 0.31 1.25 -1.93 0.00 0.00 178.83 179.64 1shb h LEU 83 N 0.32 0.54 -0.09 -2.39 6.46 -1.17 -0.97 115.31 118.00 1shb h LEU 83 Ca -0.08 -0.02 -0.01 0.00 -0.12 0.00 0.00 57.88 57.65 1shb h LEU 83 Cb 1.54 -0.13 -0.00 0.00 -0.73 0.00 0.00 40.66 41.34 1shb h LEU 83 CO 0.17 0.39 0.01 0.58 -0.62 0.00 0.00 178.44 178.98 1shb h VAL 84 N 0.63 1.22 -0.58 1.05 2.07 -1.25 -2.54 116.25 116.85 1shb h VAL 84 Ca 0.17 -0.68 0.00 0.00 0.82 0.00 0.00 66.70 67.02 1shb h VAL 84 Cb -0.07 1.49 -0.03 0.00 -1.52 0.00 0.00 31.29 31.17 1shb h VAL 84 CO -0.04 0.19 0.37 0.00 0.02 0.00 0.00 177.57 178.12 1shb h ALA 85 N 0.78 1.56 0.03 1.67 0.00 -1.17 -1.82 119.26 120.31 1shb h ALA 85 Ca 0.03 -0.05 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 1shb h ALA 85 Cb 0.29 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.84 1shb h ALA 85 CO 0.00 0.40 -0.02 -0.92 0.00 0.00 0.00 179.25 178.72 1shb h TYR 86 N 0.79 -0.04 0.00 0.00 3.20 -1.05 -3.21 116.97 116.67 1shb h TYR 86 Ca 0.21 -0.00 0.00 0.00 3.14 0.00 0.00 58.73 62.08 1shb h TYR 86 Cb -0.07 0.01 0.00 0.00 1.54 0.00 0.00 36.73 38.21 1shb h TYR 86 CO 0.00 0.26 0.00 0.66 -1.64 0.00 0.00 178.16 177.44 1shb n TYR 87 N -4.97 0.00 0.26 -3.82 4.01 -0.97 -1.14 117.16 110.54 1shb n TYR 87 Ca -0.08 0.00 0.15 0.00 -0.16 0.00 0.00 57.90 57.81 1shb n TYR 87 Cb 0.18 -0.49 0.61 0.00 -0.31 0.00 0.00 39.34 39.32 1shb n TYR 87 CO 0.00 0.00 0.00 0.77 -0.46 0.00 0.00 176.86 177.17 1shb h SER 88 N 0.00 0.00 0.00 7.72 0.02 -1.33 0.33 113.55 120.29 1shb h SER 88 Ca 0.00 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 60.92 1shb h SER 88 Cb 0.38 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 62.91 1shb h SER 88 CO 0.00 0.06 -1.37 0.29 -1.14 0.00 0.00 176.83 174.67 1shb n LYS 89 N -3.18 0.78 -3.80 3.45 4.76 -0.80 -4.55 118.16 114.82 1shb n LYS 89 Ca 0.01 -0.05 -0.20 0.00 -2.87 0.00 0.00 58.31 55.19 1shb n LYS 89 Cb 0.35 -1.18 -0.17 0.00 -1.84 0.00 0.00 35.03 32.19 1shb n LYS 89 CO 0.00 0.00 0.00 -1.01 -1.37 0.00 0.00 177.40 175.02 1shb s HIS 90 N -2.44 0.36 0.13 2.13 3.76 -0.29 -5.03 115.29 113.91 1shb s HIS 90 Ca -0.03 0.02 -0.11 0.00 -0.15 0.00 0.00 55.06 54.80 1shb s HIS 90 Cb 0.04 -0.56 -0.07 0.00 1.11 0.00 0.00 32.58 33.11 1shb s HIS 90 CO 0.30 -0.21 1.41 0.00 -0.85 0.00 0.00 174.74 175.40 1shb h ALA 91 N 7.95 0.49 -6.92 -1.40 0.00 -1.86 -3.34 119.26 114.17 1shb h ALA 91 Ca -0.26 -0.52 -0.23 0.00 0.00 0.00 0.00 54.91 53.90 1shb h ALA 91 Cb 1.13 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.82 1shb h ALA 91 CO 0.31 0.68 -0.38 -3.47 0.00 0.00 0.00 179.25 176.39 1shb n ASP 92 N -4.00 -1.09 0.00 0.00 2.03 -1.26 -1.14 116.55 111.08 1shb n ASP 92 Ca -0.04 -0.50 0.00 0.00 0.52 0.00 0.00 54.79 54.77 1shb n ASP 92 Cb 0.63 -0.60 0.00 0.00 -0.72 0.00 0.00 41.12 40.43 1shb n ASP 92 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1shb n GLY 93 N -1.43 1.33 3.77 0.27 0.00 -1.26 -5.07 105.19 102.81 1shb n GLY 93 Ca -0.06 -0.02 -0.32 0.00 0.00 0.00 0.00 46.02 45.61 1shb n GLY 93 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1shb s LEU 94 N 0.00 3.25 0.41 0.99 1.02 -0.29 -4.95 118.68 119.11 1shb s LEU 94 Ca 0.00 1.90 0.14 0.00 0.02 0.00 0.00 54.13 56.19 1shb s LEU 94 Cb 0.00 -4.54 1.00 0.00 0.02 0.00 0.00 46.19 42.68 1shb s LEU 94 CO 0.00 -1.73 1.90 0.00 0.02 0.00 0.00 176.35 176.54 1shb s HIS 96 N -5.47 -0.41 0.59 0.00 5.65 -1.26 -5.12 115.29 109.27 1shb s HIS 96 Ca -0.08 0.50 -0.19 0.00 0.25 0.00 0.00 55.06 55.54 1shb s HIS 96 Cb 0.21 0.49 -0.04 0.00 -1.18 0.00 0.00 32.58 32.07 1shb s HIS 96 CO 0.77 -0.49 1.19 0.50 -0.65 0.00 0.00 174.74 176.06 1shb s ARG 97 N -2.15 3.00 -0.20 2.88 3.52 -1.26 -4.81 118.95 119.93 1shb s ARG 97 Ca 0.00 1.76 -0.26 0.00 -0.13 0.00 0.00 55.73 57.10 1shb s ARG 97 Cb -0.01 -1.94 -0.01 0.00 -1.56 0.00 0.00 34.95 31.44 1shb s ARG 97 CO -0.03 -1.17 0.89 -0.51 -0.81 0.00 0.00 175.30 173.68 1shb s LEU 98 N -4.10 4.14 0.00 -0.88 1.43 0.11 -4.51 118.68 114.86 1shb s LEU 98 Ca 0.76 1.22 0.00 0.00 -1.03 0.00 0.00 54.13 55.08 1shb s LEU 98 Cb -0.29 -3.32 0.00 0.00 0.03 0.00 0.00 46.19 42.61 1shb s LEU 98 CO 0.33 -0.49 0.00 0.35 0.23 0.00 0.00 176.35 176.76 1shb n THR 99 N 4.99 0.00 -3.00 5.49 -2.24 -0.24 -4.30 114.28 114.97 1shb n THR 99 Ca 0.07 0.04 -0.37 0.00 -2.27 0.00 0.00 64.05 61.51 1shb n THR 99 Cb 0.48 -0.80 -0.06 0.00 -2.10 0.00 0.00 70.33 67.84 1shb n THR 99 CO 0.00 0.00 0.00 0.20 -0.57 0.00 0.00 175.07 174.70 1shb s ASN 100 N -0.66 7.21 0.20 3.42 0.01 -1.23 -4.94 114.94 118.95 1shb s ASN 100 Ca 0.00 1.57 -0.29 0.00 -0.71 0.00 0.00 52.86 53.43 1shb s ASN 100 Cb 0.00 -2.47 -0.08 0.00 0.41 0.00 0.00 41.25 39.10 1shb s ASN 100 CO 0.00 0.07 0.89 -0.69 -1.51 0.00 0.00 177.10 175.86 1shb s VAL 101 N -1.43 4.22 0.17 1.60 1.01 -1.26 -0.88 120.40 123.83 1shb s VAL 101 Ca 0.42 1.97 -0.31 0.00 0.00 0.00 0.00 61.98 64.06 1shb s VAL 101 Cb -0.19 -4.27 -0.10 0.00 0.00 0.00 0.00 36.38 31.82 1shb s VAL 101 CO 0.23 0.48 1.51 0.00 0.00 0.00 0.00 175.10 177.32 1shb s PRO 103 N 0.86 3.35 0.00 0.00 0.02 -1.26 -4.94 135.00 133.03 1shb s PRO 103 Ca 0.67 2.14 0.00 0.00 0.02 0.00 0.00 61.00 63.83 1shb s PRO 103 Cb -0.42 -2.34 0.00 0.00 0.02 0.00 0.00 34.50 31.76 1shb s PRO 103 CO 0.33 -0.99 0.00 0.25 -0.33 0.00 0.00 177.00 176.26