#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3he8 s LYS 2 N 0.00 4.13 -0.21 2.12 1.02 -1.26 -3.14 119.74 122.39 3he8 s LYS 2 Ca 0.00 0.06 -0.04 0.00 0.02 0.00 0.00 55.97 56.01 3he8 s LYS 2 Cb 0.00 -3.55 -0.01 0.00 -0.52 0.00 0.00 37.83 33.74 3he8 s LYS 2 CO 0.00 -0.04 -0.03 0.42 -0.92 0.00 0.00 175.35 174.78 3he8 s ILE 3 N 1.34 3.57 0.06 2.17 -1.09 0.26 -0.89 121.20 126.62 3he8 s ILE 3 Ca 0.16 -0.43 -0.23 0.00 -2.23 0.00 0.00 60.65 57.91 3he8 s ILE 3 Cb -0.15 -2.62 -0.06 0.00 -1.58 0.00 0.00 42.46 38.06 3he8 s ILE 3 CO 0.07 0.42 0.69 -0.83 -1.23 0.00 0.00 174.94 174.07 3he8 s GLY 4 N 1.32 2.75 0.05 6.18 0.00 -0.08 -0.99 107.32 116.54 3he8 s GLY 4 Ca 0.04 0.19 0.05 0.00 0.00 0.00 0.00 44.72 45.00 3he8 s GLY 4 CO -0.01 0.87 -0.14 -1.50 0.00 0.00 0.00 173.10 172.31 3he8 s ILE 5 N -0.45 1.14 0.14 0.90 2.07 -0.11 -0.34 121.20 124.55 3he8 s ILE 5 Ca 0.35 -1.10 -0.24 0.00 -1.41 0.00 0.00 60.65 58.24 3he8 s ILE 5 Cb -0.20 -1.05 0.07 0.00 0.13 0.00 0.00 42.46 41.41 3he8 s ILE 5 CO 0.21 -0.06 0.60 -0.83 -1.91 0.00 0.00 174.94 172.96 3he8 s GLY 6 N -1.33 -0.61 0.21 1.50 0.00 -0.70 -0.60 107.32 105.78 3he8 s GLY 6 Ca 0.01 0.57 -0.22 0.00 0.00 0.00 0.00 44.72 45.07 3he8 s GLY 6 CO 0.02 0.24 0.66 -1.35 0.00 0.00 0.00 173.10 172.66 3he8 s SER 7 N -2.58 -0.43 0.57 1.64 1.04 -0.13 -1.38 113.70 112.43 3he8 s SER 7 Ca -0.00 -0.26 -0.00 0.00 0.48 0.00 0.00 55.95 56.17 3he8 s SER 7 Cb -0.01 0.65 0.00 0.00 0.10 0.00 0.00 66.02 66.76 3he8 s SER 7 CO -0.10 -1.12 0.03 -0.90 0.98 0.00 0.00 173.24 172.13 3he8 n ASP 8 N -0.41 0.03 0.04 7.02 5.75 -1.11 -0.83 116.55 127.03 3he8 n ASP 8 Ca -0.11 -1.03 0.03 0.00 -0.01 0.00 0.00 54.79 53.67 3he8 n ASP 8 Cb 0.62 -0.02 0.41 0.00 -1.03 0.00 0.00 41.12 41.10 3he8 n ASP 8 CO 0.00 0.00 0.00 1.12 -0.11 0.00 0.00 177.20 178.21 3he8 h HIS 9 N -0.58 0.44 0.00 2.11 2.07 -1.80 -2.30 115.15 115.09 3he8 h HIS 9 Ca -0.01 -0.01 -0.01 0.00 -2.85 0.00 0.00 60.37 57.49 3he8 h HIS 9 Cb 0.03 -0.14 -0.00 0.00 2.57 0.00 0.00 27.41 29.87 3he8 h HIS 9 CO 0.00 0.35 -0.04 0.78 -3.07 0.00 0.00 177.93 175.95 3he8 h GLY 10 N 0.60 0.00 -0.48 6.13 0.00 -1.91 -3.02 103.07 104.39 3he8 h GLY 10 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.44 3he8 h GLY 10 CO -0.01 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.14 3he8 n GLY 11 N -1.00 3.10 0.23 4.60 0.00 -0.93 -3.96 105.19 107.24 3he8 n GLY 11 Ca -0.02 -0.25 -0.09 0.00 0.00 0.00 0.00 46.02 45.66 3he8 n GLY 11 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 3he8 h TYR 12 N 0.73 0.81 -0.35 1.61 3.20 -1.29 -0.75 116.97 120.92 3he8 h TYR 12 Ca 0.00 -0.10 -0.16 0.00 3.14 0.00 0.00 58.73 61.61 3he8 h TYR 12 Cb 0.65 -0.22 -0.00 0.00 1.54 0.00 0.00 36.73 38.69 3he8 h TYR 12 CO 0.10 0.74 -0.40 -0.91 -1.64 0.00 0.00 178.16 176.05 3he8 h ASN 13 N 0.64 0.95 -0.69 -2.11 4.21 -1.88 -1.98 115.58 114.72 3he8 h ASN 13 Ca 0.14 -0.48 -0.08 0.00 1.21 0.00 0.00 56.30 57.10 3he8 h ASN 13 Cb 0.36 -0.27 -0.03 0.00 -1.12 0.00 0.00 38.32 37.26 3he8 h ASN 13 CO 0.01 1.24 0.13 0.25 -1.29 0.00 0.00 177.43 177.76 3he8 h LEU 14 N 0.69 1.08 -0.84 1.61 5.85 -1.90 -2.69 115.31 119.11 3he8 h LEU 14 Ca 0.05 -0.25 0.08 0.00 0.84 0.00 0.00 57.88 58.59 3he8 h LEU 14 Cb 0.99 -0.29 -0.07 0.00 0.37 0.00 0.00 40.66 41.67 3he8 h LEU 14 CO 0.10 1.06 0.50 0.50 -0.34 0.00 0.00 178.44 180.26 3he8 h LYS 15 N 1.06 0.86 -0.24 1.25 3.64 -0.96 0.25 116.57 122.43 3he8 h LYS 15 Ca 0.21 -0.05 0.02 0.00 -1.27 0.00 0.00 60.65 59.56 3he8 h LYS 15 Cb 0.43 -0.19 -0.02 0.00 -0.41 0.00 0.00 32.23 32.03 3he8 h LYS 15 CO 0.01 0.57 0.11 -0.09 -2.27 0.00 0.00 179.45 177.78 3he8 h ARG 16 N 0.89 0.23 -0.54 1.90 2.43 -1.14 0.62 114.38 118.77 3he8 h ARG 16 Ca 0.38 -0.01 -0.04 0.00 -0.81 0.00 0.00 59.98 59.50 3he8 h ARG 16 Cb 0.26 -0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 29.73 3he8 h ARG 16 CO -0.20 0.15 0.17 0.93 -1.51 0.00 0.00 179.97 179.51 3he8 h GLU 17 N 0.24 0.84 -0.38 0.20 4.39 -1.09 -2.38 114.58 116.40 3he8 h GLU 17 Ca 0.10 -0.18 -0.11 0.00 0.34 0.00 0.00 59.36 59.51 3he8 h GLU 17 Cb 0.04 -0.12 -0.01 0.00 -0.10 0.00 0.00 28.75 28.55 3he8 h GLU 17 CO -0.08 0.77 -0.21 0.82 -1.16 0.00 0.00 179.01 179.14 3he8 h ILE 18 N 0.75 1.27 -0.27 3.13 2.04 -0.70 -1.57 117.51 122.15 3he8 h ILE 18 Ca 0.17 -1.31 -0.00 0.00 1.00 0.00 0.00 64.86 64.72 3he8 h ILE 18 Cb 0.28 1.20 -0.01 0.00 -0.74 0.00 0.00 36.82 37.55 3he8 h ILE 18 CO -0.01 0.44 0.16 0.00 0.00 0.00 0.00 178.15 178.74 3he8 h ALA 19 N 1.11 0.34 -0.09 1.87 0.00 -0.73 -0.36 119.26 121.40 3he8 h ALA 19 Ca 0.09 -0.05 0.02 0.00 0.00 0.00 0.00 54.91 54.97 3he8 h ALA 19 Cb 0.71 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.38 3he8 h ALA 19 CO 0.05 -0.15 -0.01 0.22 0.00 0.00 0.00 179.25 179.36 3he8 h ASP 20 N 0.34 -0.05 -0.58 0.00 3.58 -1.37 -1.36 116.42 116.98 3he8 h ASP 20 Ca 0.10 0.02 0.12 0.00 0.42 0.00 0.00 57.03 57.69 3he8 h ASP 20 Cb 0.02 0.04 -0.10 0.00 1.72 0.00 0.00 39.33 41.01 3he8 h ASP 20 CO -0.02 -0.01 -0.04 0.15 -2.88 0.00 0.00 179.24 176.43 3he8 h PHE 21 N 0.02 -0.12 -0.23 0.28 3.57 -1.06 -1.49 116.94 117.91 3he8 h PHE 21 Ca 0.04 0.05 -0.09 0.00 3.53 0.00 0.00 57.97 61.50 3he8 h PHE 21 Cb 0.05 0.14 -0.00 0.00 2.79 0.00 0.00 35.95 38.93 3he8 h PHE 21 CO -0.13 -0.18 -0.21 -0.07 -2.23 0.00 0.00 178.31 175.49 3he8 h LEU 22 N 0.08 0.58 -0.11 0.59 3.38 -0.82 -2.80 115.31 116.20 3he8 h LEU 22 Ca 0.29 -0.47 -0.00 0.00 0.09 0.00 0.00 57.88 57.79 3he8 h LEU 22 Cb 0.46 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 41.05 3he8 h LEU 22 CO -0.52 0.93 0.06 0.11 0.09 0.00 0.00 178.44 179.10 3he8 h LYS 23 N 0.24 0.16 -0.53 1.13 1.57 -1.13 -1.16 116.57 116.85 3he8 h LYS 23 Ca 0.04 -0.02 0.15 0.00 -1.87 0.00 0.00 60.65 58.95 3he8 h LYS 23 Cb 0.75 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 33.01 3he8 h LYS 23 CO 0.05 0.19 0.52 0.87 -0.57 0.00 0.00 179.45 180.51 3he8 h LYS 24 N 0.08 0.00 -0.34 3.15 1.57 -1.30 0.49 116.57 120.21 3he8 h LYS 24 Ca 0.04 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.82 3he8 h LYS 24 Cb 0.08 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.39 3he8 h LYS 24 CO -0.01 0.00 0.00 0.54 -0.57 0.00 0.00 179.45 179.41 3he8 n ARG 25 N -3.80 2.15 -0.74 3.15 1.74 -0.50 -4.94 116.66 113.71 3he8 n ARG 25 Ca 0.10 -1.75 0.00 0.00 -0.77 0.00 0.00 57.85 55.43 3he8 n ARG 25 Cb 0.72 -1.44 0.00 0.00 -1.02 0.00 0.00 32.46 30.72 3he8 n ARG 25 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3he8 n GLY 26 N 1.33 0.60 3.79 -0.13 0.00 0.17 -5.05 105.19 105.89 3he8 n GLY 26 Ca 0.18 -0.28 -0.36 0.00 0.00 0.00 0.00 46.02 45.55 3he8 n GLY 26 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3he8 s TYR 27 N -2.00 3.43 -0.19 1.61 1.51 -0.81 -4.87 117.35 116.03 3he8 s TYR 27 Ca 0.00 1.69 -0.26 0.00 -1.01 0.00 0.00 57.07 57.49 3he8 s TYR 27 Cb 0.00 -2.98 -0.01 0.00 -0.11 0.00 0.00 41.96 38.86 3he8 s TYR 27 CO 0.00 -0.19 0.85 -2.00 -1.11 0.00 0.00 175.55 173.10 3he8 s GLU 28 N -2.52 4.28 -0.20 -0.62 2.12 -1.19 -4.30 118.70 116.28 3he8 s GLU 28 Ca 0.56 1.04 -0.02 0.00 0.36 0.00 0.00 54.97 56.91 3he8 s GLU 28 Cb -0.17 -3.59 -0.00 0.00 0.26 0.00 0.00 34.13 30.62 3he8 s GLU 28 CO 0.22 -0.39 -0.09 0.08 -0.54 0.00 0.00 175.26 174.54 3he8 s VAL 29 N 2.36 3.00 -0.37 3.70 1.01 -1.26 -0.57 120.40 128.28 3he8 s VAL 29 Ca 0.38 -0.63 -0.14 0.00 0.00 0.00 0.00 61.98 61.60 3he8 s VAL 29 Cb -0.16 -2.33 -0.00 0.00 0.00 0.00 0.00 36.38 33.89 3he8 s VAL 29 CO 0.11 0.47 0.26 -0.63 0.00 0.00 0.00 175.10 175.31 3he8 s ILE 30 N 1.26 5.26 -0.47 2.22 -1.09 -0.16 -4.98 121.20 123.23 3he8 s ILE 30 Ca 0.03 -0.39 -0.22 0.00 -2.23 0.00 0.00 60.65 57.84 3he8 s ILE 30 Cb -0.14 -3.79 0.03 0.00 -1.58 0.00 0.00 42.46 36.98 3he8 s ILE 30 CO -0.04 -0.12 0.75 -0.62 -1.23 0.00 0.00 174.94 173.68 3he8 s ASP 31 N 1.70 6.35 0.00 3.58 -1.08 -1.26 -0.93 116.67 125.03 3he8 s ASP 31 Ca 0.06 -0.31 0.12 0.00 -0.52 0.00 0.00 52.55 51.89 3he8 s ASP 31 Cb -0.18 -2.36 0.56 0.00 -1.46 0.00 0.00 42.92 39.48 3he8 s ASP 31 CO 0.10 -0.93 1.39 0.49 0.52 0.00 0.00 175.17 176.74 3he8 n PHE 32 N 6.66 0.13 -0.09 -5.34 3.01 0.23 -4.98 117.46 117.08 3he8 n PHE 32 Ca 0.00 -0.07 0.00 0.00 1.01 0.00 0.00 57.45 58.39 3he8 n PHE 32 Cb 0.48 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.95 3he8 n PHE 32 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3he8 n GLY 33 N 0.83 -2.44 3.71 1.37 0.00 -1.26 -4.91 105.19 102.48 3he8 n GLY 33 Ca 0.10 -1.59 -0.30 0.00 0.00 0.00 0.00 46.02 44.24 3he8 n GLY 33 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 3he8 s THR 34 N -0.97 2.65 -0.58 2.61 -1.32 -0.01 -0.95 115.64 117.06 3he8 s THR 34 Ca 0.00 0.21 0.11 0.00 -1.21 0.00 0.00 61.69 60.80 3he8 s THR 34 Cb 0.00 -2.64 0.31 0.00 -1.51 0.00 0.00 72.50 68.66 3he8 s THR 34 CO 0.00 -0.27 1.25 1.41 -2.21 0.00 0.00 174.62 174.79 3he8 n HIS 35 N -3.93 0.48 -3.24 9.09 8.25 -1.26 -4.82 115.22 119.78 3he8 n HIS 35 Ca 0.07 -0.61 -0.01 0.00 -0.26 0.00 0.00 57.72 56.91 3he8 n HIS 35 Cb 0.55 -0.10 0.00 0.00 1.12 0.00 0.00 29.99 31.56 3he8 n HIS 35 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3he8 n GLY 36 N 0.03 1.63 0.28 -1.41 0.00 -1.26 -5.04 105.19 99.43 3he8 n GLY 36 Ca 0.12 -1.02 0.13 0.00 0.00 0.00 0.00 46.02 45.25 3he8 n GLY 36 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3he8 n ASN 37 N -0.96 1.10 -4.77 1.61 5.03 -1.26 -4.56 115.26 111.45 3he8 n ASN 37 Ca -0.01 -0.98 -0.40 0.00 0.87 0.00 0.00 54.58 54.06 3he8 n ASN 37 Cb 0.09 0.12 0.01 0.00 -1.02 0.00 0.00 39.78 38.98 3he8 n ASN 37 CO 0.00 0.00 0.00 -1.61 -1.83 0.00 0.00 177.26 173.82 3he8 s GLU 38 N -2.43 3.79 0.14 3.52 8.01 -1.26 -4.85 118.70 125.61 3he8 s GLU 38 Ca 0.26 2.42 -0.31 0.00 0.01 0.00 0.00 54.97 57.35 3he8 s GLU 38 Cb 0.19 -2.72 -0.11 0.00 -4.31 0.00 0.00 34.13 27.19 3he8 s GLU 38 CO 0.49 -0.73 1.80 0.45 0.01 0.00 0.00 175.26 177.28 3he8 s SER 39 N -0.46 6.43 0.35 -0.19 0.15 -1.26 -4.43 113.70 114.29 3he8 s SER 39 Ca 0.59 2.77 0.07 0.00 0.70 0.00 0.00 55.95 60.08 3he8 s SER 39 Cb -0.44 -2.57 -0.03 0.00 -1.71 0.00 0.00 66.02 61.27 3he8 s SER 39 CO 0.57 -0.99 0.26 0.68 1.20 0.00 0.00 173.24 174.95 3he8 s VAL 40 N 2.44 0.10 -0.31 4.45 -7.23 -1.26 -5.01 120.40 113.58 3he8 s VAL 40 Ca 0.79 -2.00 -0.08 0.00 -1.81 0.00 0.00 61.98 58.88 3he8 s VAL 40 Cb -0.46 -2.46 0.01 0.00 0.56 0.00 0.00 36.38 34.02 3he8 s VAL 40 CO 0.35 0.00 0.11 -1.81 -0.31 0.00 0.00 175.10 173.45 3he8 s ASP 41 N -3.43 5.31 0.34 4.85 1.01 -1.26 -4.70 116.67 118.79 3he8 s ASP 41 Ca 0.37 -0.67 0.11 0.00 0.71 0.00 0.00 52.55 53.08 3he8 s ASP 41 Cb 0.02 -1.93 0.92 0.00 1.01 0.00 0.00 42.92 42.94 3he8 s ASP 41 CO 0.26 -0.21 1.75 0.10 0.21 0.00 0.00 175.17 177.28 3he8 h TYR 42 N 8.28 0.92 -0.34 4.23 -0.00 -1.97 -2.06 116.97 126.02 3he8 h TYR 42 Ca -0.31 0.03 0.07 0.00 0.00 0.00 0.00 58.73 58.52 3he8 h TYR 42 Cb 1.13 -0.27 -0.02 0.00 0.00 0.00 0.00 36.73 37.58 3he8 h TYR 42 CO 0.62 0.10 0.24 -1.35 -0.00 0.00 0.00 178.16 177.77 3he8 h PRO 43 N 0.57 0.16 -0.83 0.10 0.11 -1.93 -0.92 132.00 129.25 3he8 h PRO 43 Ca 0.61 -0.01 -0.03 0.00 0.11 0.00 0.00 66.00 66.68 3he8 h PRO 43 Cb 1.23 -0.04 -0.04 0.00 0.11 0.00 0.00 31.00 32.27 3he8 h PRO 43 CO -0.40 0.10 0.39 -0.44 -0.21 0.00 0.00 178.00 177.45 3he8 h ASP 44 N 0.16 1.08 0.43 -2.05 3.32 -1.80 0.16 116.42 117.72 3he8 h ASP 44 Ca 0.16 -0.13 -0.31 0.00 0.02 0.00 0.00 57.03 56.77 3he8 h ASP 44 Cb 0.41 -0.28 -0.03 0.00 0.22 0.00 0.00 39.33 39.65 3he8 h ASP 44 CO -0.02 0.92 -1.67 -0.26 -1.72 0.00 0.00 179.24 176.48 3he8 h PHE 45 N 1.18 0.24 -0.45 4.55 -1.00 -1.56 -2.81 116.94 117.09 3he8 h PHE 45 Ca 0.28 -0.18 0.08 0.00 2.81 0.00 0.00 57.97 60.97 3he8 h PHE 45 Cb 0.12 -0.01 -0.07 0.00 3.61 0.00 0.00 35.95 39.61 3he8 h PHE 45 CO 0.02 1.29 0.04 0.78 -1.61 0.00 0.00 178.31 178.82 3he8 h GLY 46 N 2.40 0.49 0.95 -1.45 0.00 -1.13 -2.32 103.07 102.01 3he8 h GLY 46 Ca -0.29 0.02 -0.00 0.00 0.00 0.00 0.00 47.33 47.07 3he8 h GLY 46 CO 0.11 -0.09 0.06 -2.00 0.00 0.00 0.00 176.54 174.61 3he8 h LEU 47 N 0.15 0.12 -0.26 3.11 5.85 -1.01 -0.85 115.31 122.42 3he8 h LEU 47 Ca 0.22 -0.06 0.06 0.00 0.84 0.00 0.00 57.88 58.95 3he8 h LEU 47 Cb 0.31 -0.03 -0.06 0.00 0.37 0.00 0.00 40.66 41.25 3he8 h LEU 47 CO -0.34 0.14 -0.16 0.11 -0.34 0.00 0.00 178.44 177.85 3he8 h LYS 48 N 0.09 -0.14 -0.29 1.25 1.57 -1.33 0.19 116.57 117.91 3he8 h LYS 48 Ca 0.04 0.01 -0.04 0.00 -1.87 0.00 0.00 60.65 58.79 3he8 h LYS 48 Cb 0.05 0.03 -0.01 0.00 0.08 0.00 0.00 32.23 32.38 3he8 h LYS 48 CO -0.01 -0.09 0.03 0.28 -0.57 0.00 0.00 179.45 179.10 3he8 h VAL 49 N -0.14 1.24 -0.46 0.50 2.07 -1.35 -1.70 116.25 116.40 3he8 h VAL 49 Ca 0.14 -0.83 0.03 0.00 0.82 0.00 0.00 66.70 66.86 3he8 h VAL 49 Cb 0.36 1.22 -0.03 0.00 -1.52 0.00 0.00 31.29 31.32 3he8 h VAL 49 CO -0.35 0.27 0.26 0.00 0.02 0.00 0.00 177.57 177.77 3he8 h ALA 50 N 0.86 0.59 -0.12 1.67 0.00 -0.79 -1.60 119.26 119.87 3he8 h ALA 50 Ca 0.09 0.00 -0.09 0.00 0.00 0.00 0.00 54.91 54.91 3he8 h ALA 50 Cb 0.36 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 3he8 h ALA 50 CO 0.01 -0.07 -0.34 0.93 0.00 0.00 0.00 179.25 179.77 3he8 h GLU 51 N 0.51 0.23 -0.32 0.00 5.08 -0.50 0.10 114.58 119.68 3he8 h GLU 51 Ca 0.19 -0.09 -0.09 0.00 -1.00 0.00 0.00 59.36 58.36 3he8 h GLU 51 Cb 0.06 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.28 3he8 h GLU 51 CO -0.11 0.55 -0.19 0.00 -1.00 0.00 0.00 179.01 178.26 3he8 h ALA 52 N 1.45 1.06 -0.10 3.43 0.00 -0.95 -1.44 119.26 122.72 3he8 h ALA 52 Ca 0.02 -0.33 -0.20 0.00 0.00 0.00 0.00 54.91 54.41 3he8 h ALA 52 Cb 0.71 -0.14 0.01 0.00 0.00 0.00 0.00 17.79 18.37 3he8 h ALA 52 CO 0.05 0.57 -0.71 0.28 0.00 0.00 0.00 179.25 179.44 3he8 h VAL 53 N 0.54 1.32 -0.94 0.00 2.07 -1.00 -0.80 116.25 117.44 3he8 h VAL 53 Ca 0.08 -1.98 0.03 0.00 0.82 0.00 0.00 66.70 65.66 3he8 h VAL 53 Cb 0.63 2.17 -0.05 0.00 -1.52 0.00 0.00 31.29 32.52 3he8 h VAL 53 CO 0.04 0.61 0.61 0.50 0.02 0.00 0.00 177.57 179.36 3he8 h LYS 54 N 0.32 1.16 0.00 1.57 3.64 -0.87 -2.55 116.57 119.84 3he8 h LYS 54 Ca -0.06 -0.07 0.00 0.00 -1.27 0.00 0.00 60.65 59.25 3he8 h LYS 54 Cb 1.36 -0.26 0.00 0.00 -0.41 0.00 0.00 32.23 32.92 3he8 h LYS 54 CO 0.15 0.77 0.00 -1.13 -2.27 0.00 0.00 179.45 176.97 3he8 n SER 55 N -4.48 0.45 0.00 4.20 3.41 -0.55 -4.91 113.62 111.75 3he8 n SER 55 Ca 0.12 0.54 0.00 0.00 -0.26 0.00 0.00 58.87 59.27 3he8 n SER 55 Cb 0.08 -0.67 0.00 0.00 -0.26 0.00 0.00 64.21 63.36 3he8 n SER 55 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3he8 n GLY 56 N 1.37 0.79 0.36 5.00 0.00 -0.96 -4.92 105.19 106.82 3he8 n GLY 56 Ca 0.06 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.06 3he8 n GLY 56 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 3he8 h GLU 57 N 2.69 1.25 -6.53 1.61 4.81 -1.49 -3.41 114.58 113.51 3he8 h GLU 57 Ca 0.00 -0.08 -0.68 0.00 -0.13 0.00 0.00 59.36 58.47 3he8 h GLU 57 Cb 0.00 -0.28 -0.22 0.00 0.63 0.00 0.00 28.75 28.88 3he8 h GLU 57 CO 0.00 0.83 -0.79 0.00 -0.73 0.00 0.00 179.01 178.32 3he8 h ASP 59 N 4.58 0.92 -5.22 0.00 3.32 -1.26 -3.37 116.42 115.38 3he8 h ASP 59 Ca -0.48 -0.56 -0.07 0.00 0.02 0.00 0.00 57.03 55.94 3he8 h ASP 59 Cb 1.16 -0.27 -0.07 0.00 0.22 0.00 0.00 39.33 40.36 3he8 h ASP 59 CO 0.48 1.36 -0.04 0.00 -1.72 0.00 0.00 179.24 179.32 3he8 s ARG 60 N -3.87 1.71 0.06 3.56 1.70 -1.17 -4.99 118.95 115.96 3he8 s ARG 60 Ca -0.10 -1.31 -0.01 0.00 -0.47 0.00 0.00 55.73 53.84 3he8 s ARG 60 Cb 0.09 0.50 -0.04 0.00 -0.57 0.00 0.00 34.95 34.94 3he8 s ARG 60 CO 0.90 -0.74 -0.02 0.20 -1.08 0.00 0.00 175.30 174.56 3he8 s GLY 61 N -3.04 0.55 -0.07 3.88 0.00 -0.52 -0.90 107.32 107.21 3he8 s GLY 61 Ca 0.21 -1.25 0.02 0.00 0.00 0.00 0.00 44.72 43.71 3he8 s GLY 61 CO 0.11 -1.33 -0.12 -0.42 0.00 0.00 0.00 173.10 171.34 3he8 s ILE 62 N -3.94 1.13 0.01 0.90 1.01 0.54 -1.00 121.20 119.85 3he8 s ILE 62 Ca 0.10 -0.47 0.07 0.00 0.00 0.00 0.00 60.65 60.34 3he8 s ILE 62 Cb 0.08 -1.04 -0.02 0.00 0.01 0.00 0.00 42.46 41.49 3he8 s ILE 62 CO -0.08 0.35 -0.21 0.68 0.00 0.00 0.00 174.94 175.68 3he8 s VAL 63 N 0.69 1.66 -0.03 2.92 -7.23 0.16 -1.73 120.40 116.84 3he8 s VAL 63 Ca -0.14 -1.01 0.02 0.00 -1.81 0.00 0.00 61.98 59.03 3he8 s VAL 63 Cb -0.16 -1.40 0.01 0.00 0.56 0.00 0.00 36.38 35.39 3he8 s VAL 63 CO 0.03 0.37 -0.06 -0.63 -0.31 0.00 0.00 175.10 174.50 3he8 s ILE 64 N -0.61 0.58 0.00 -0.62 1.01 -0.48 -1.14 121.20 119.95 3he8 s ILE 64 Ca 0.08 -0.20 0.00 0.00 0.00 0.00 0.00 60.65 60.53 3he8 s ILE 64 Cb -0.08 -0.56 0.00 0.00 0.01 0.00 0.00 42.46 41.82 3he8 s ILE 64 CO 0.00 0.21 0.00 0.00 0.00 0.00 0.00 174.94 175.16 3he8 h GLY 66 N 0.00 1.06 0.00 0.00 0.00 -1.85 -0.55 103.07 101.72 3he8 h GLY 66 Ca 0.00 -0.29 0.00 0.00 0.00 0.00 0.00 47.33 47.04 3he8 h GLY 66 CO 0.00 0.19 -0.68 -1.30 0.00 0.00 0.00 176.54 174.74 3he8 n THR 67 N -4.74 0.00 -0.22 4.70 -2.24 -1.26 -0.87 114.28 109.65 3he8 n THR 67 Ca 0.09 -0.27 0.00 0.00 -2.27 0.00 0.00 64.05 61.60 3he8 n THR 67 Cb 0.17 0.74 0.00 0.00 -2.10 0.00 0.00 70.33 69.14 3he8 n THR 67 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3he8 n GLY 68 N 1.56 2.41 0.06 3.38 0.00 -1.09 -3.62 105.19 107.89 3he8 n GLY 68 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.89 3he8 n GLY 68 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 3he8 h LEU 69 N 0.00 -0.00 -0.25 0.99 3.38 -1.92 -2.85 115.31 114.65 3he8 h LEU 69 Ca 0.00 -0.75 -0.02 0.00 0.09 0.00 0.00 57.88 57.20 3he8 h LEU 69 Cb 0.00 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.74 3he8 h LEU 69 CO 0.00 0.76 0.07 1.23 0.09 0.00 0.00 178.44 180.59 3he8 h GLY 70 N -0.77 0.43 1.71 0.83 0.00 -1.99 -1.46 103.07 101.81 3he8 h GLY 70 Ca -0.00 -0.26 -0.11 0.00 0.00 0.00 0.00 47.33 46.97 3he8 h GLY 70 CO 0.00 0.24 -0.37 1.19 0.00 0.00 0.00 176.54 177.60 3he8 h ILE 71 N 0.24 1.30 -0.03 2.60 2.10 -1.87 -1.79 117.51 120.05 3he8 h ILE 71 Ca 0.08 -1.46 -0.21 0.00 1.08 0.00 0.00 64.86 64.35 3he8 h ILE 71 Cb 0.25 1.59 -0.00 0.00 -1.09 0.00 0.00 36.82 37.57 3he8 h ILE 71 CO -0.00 0.45 -0.86 0.77 -1.08 0.00 0.00 178.15 177.43 3he8 h SER 72 N 0.28 0.49 -0.11 2.19 4.64 -1.34 -1.20 113.55 118.50 3he8 h SER 72 Ca 0.03 -0.36 -0.00 0.00 -0.47 0.00 0.00 61.79 60.98 3he8 h SER 72 Cb 0.79 -0.15 -0.00 0.00 -0.31 0.00 0.00 62.40 62.73 3he8 h SER 72 CO 0.06 1.14 0.05 0.40 -0.87 0.00 0.00 176.83 177.62 3he8 h ILE 73 N 0.24 1.13 -0.24 0.95 2.04 -1.02 -0.24 117.51 120.36 3he8 h ILE 73 Ca -0.06 -0.37 0.04 0.00 1.00 0.00 0.00 64.86 65.47 3he8 h ILE 73 Cb 1.47 1.17 -0.04 0.00 -0.74 0.00 0.00 36.82 38.69 3he8 h ILE 73 CO 0.15 0.11 -0.01 0.00 0.00 0.00 0.00 178.15 178.39 3he8 h ALA 74 N 0.91 0.20 -0.80 1.87 0.00 -1.31 -2.60 119.26 117.53 3he8 h ALA 74 Ca 0.04 0.07 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 3he8 h ALA 74 Cb 0.14 0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.02 3he8 h ALA 74 CO -0.00 -0.43 0.45 0.00 0.00 0.00 0.00 179.25 179.26 3he8 h ALA 75 N 1.21 1.29 0.00 0.00 0.00 -1.07 -2.19 119.26 118.50 3he8 h ALA 75 Ca 0.11 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3he8 h ALA 75 Cb 0.15 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 17.62 3he8 h ALA 75 CO -0.20 0.59 0.00 0.09 0.00 0.00 0.00 179.25 179.72 3he8 n ASN 76 N -4.36 0.23 0.17 0.00 5.03 -0.11 -1.94 115.26 114.28 3he8 n ASN 76 Ca 0.08 0.56 0.13 0.00 0.87 0.00 0.00 54.58 56.23 3he8 n ASN 76 Cb 0.09 -0.61 0.50 0.00 -1.02 0.00 0.00 39.78 38.74 3he8 n ASN 76 CO 0.00 0.00 0.00 0.11 -1.83 0.00 0.00 177.26 175.54 3he8 h LYS 77 N 0.00 0.00 -5.97 3.52 1.79 -1.13 -3.44 116.57 111.33 3he8 h LYS 77 Ca 0.00 0.00 -0.57 0.00 -2.18 0.00 0.00 60.65 57.90 3he8 h LYS 77 Cb 0.25 0.00 -0.06 0.00 -1.58 0.00 0.00 32.23 30.83 3he8 h LYS 77 CO 0.00 0.00 0.19 0.08 -1.08 0.00 0.00 179.45 178.64 3he8 s VAL 78 N -3.36 4.99 0.31 0.50 1.01 -0.82 -5.02 120.40 118.01 3he8 s VAL 78 Ca 0.05 1.49 -0.29 0.00 0.00 0.00 0.00 61.98 63.23 3he8 s VAL 78 Cb 0.09 -4.07 -0.10 0.00 0.00 0.00 0.00 36.38 32.30 3he8 s VAL 78 CO 0.48 0.16 1.41 -2.16 0.00 0.00 0.00 175.10 175.00 3he8 s PRO 79 N 1.36 4.26 0.00 2.72 0.04 -1.26 -1.92 135.00 140.20 3he8 s PRO 79 Ca 0.37 2.34 0.00 0.00 0.04 0.00 0.00 61.00 63.75 3he8 s PRO 79 Cb -0.17 -3.06 0.00 0.00 0.04 0.00 0.00 34.50 31.31 3he8 s PRO 79 CO 0.16 -0.37 0.00 0.41 0.04 0.00 0.00 177.00 177.24 3he8 n GLY 80 N 1.33 0.92 3.68 0.56 0.00 -1.26 -4.97 105.19 105.45 3he8 n GLY 80 Ca 0.03 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.70 3he8 n GLY 80 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3he8 s ILE 81 N -2.90 4.63 -0.35 -0.61 -1.09 -0.81 -4.95 121.20 115.12 3he8 s ILE 81 Ca 0.00 -0.11 -0.00 0.00 -2.23 0.00 0.00 60.65 58.31 3he8 s ILE 81 Cb 0.00 -3.02 0.12 0.00 -1.58 0.00 0.00 42.46 37.98 3he8 s ILE 81 CO 0.00 0.55 0.16 -0.13 -1.23 0.00 0.00 174.94 174.29 3he8 s ARG 82 N -0.36 0.81 -0.21 2.79 0.52 -1.26 -4.76 118.95 116.49 3he8 s ARG 82 Ca 0.08 -1.34 -0.09 0.00 -0.52 0.00 0.00 55.73 53.86 3he8 s ARG 82 Cb -0.12 -1.91 -0.05 0.00 0.52 0.00 0.00 34.95 33.39 3he8 s ARG 82 CO 0.02 -1.08 0.12 0.00 0.02 0.00 0.00 175.30 174.38 3he8 s ALA 83 N 1.20 3.56 -0.27 2.13 0.00 -1.26 -1.94 121.76 125.17 3he8 s ALA 83 Ca 0.13 -0.78 -0.01 0.00 0.00 0.00 0.00 51.96 51.30 3he8 s ALA 83 Cb -0.20 -2.14 0.04 0.00 0.00 0.00 0.00 23.12 20.82 3he8 s ALA 83 CO -0.14 0.04 -0.04 0.00 0.00 0.00 0.00 175.76 175.61 3he8 s ALA 84 N 0.62 2.74 -0.41 0.00 0.00 0.13 -4.92 121.76 119.91 3he8 s ALA 84 Ca 0.06 -1.63 -0.29 0.00 0.00 0.00 0.00 51.96 50.10 3he8 s ALA 84 Cb -0.12 -1.79 0.02 0.00 0.00 0.00 0.00 23.12 21.23 3he8 s ALA 84 CO 0.01 -1.07 1.12 0.54 0.00 0.00 0.00 175.76 176.36 3he8 s VAL 85 N 1.27 4.32 -0.09 0.00 0.11 -1.26 -0.54 120.40 124.21 3he8 s VAL 85 Ca -0.03 1.43 0.03 0.00 -2.93 0.00 0.00 61.98 60.47 3he8 s VAL 85 Cb -0.18 -4.52 -0.01 0.00 -1.53 0.00 0.00 36.38 30.13 3he8 s VAL 85 CO -0.03 -0.79 -0.18 0.00 -3.33 0.00 0.00 175.10 170.76 3he8 n THR 87 N 3.16 0.07 -3.93 0.00 -2.24 -1.26 -4.76 114.28 105.31 3he8 n THR 87 Ca -0.18 -0.53 -0.08 0.00 -2.27 0.00 0.00 64.05 60.98 3he8 n THR 87 Cb 0.52 1.13 -0.04 0.00 -2.10 0.00 0.00 70.33 69.84 3he8 n THR 87 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 3he8 s ASN 88 N -0.72 -0.17 0.23 3.42 2.20 -1.26 -4.99 114.94 113.65 3he8 s ASN 88 Ca 0.10 -0.79 0.03 0.00 -0.94 0.00 0.00 52.86 51.27 3he8 s ASN 88 Cb 0.07 0.64 0.21 0.00 -2.00 0.00 0.00 41.25 40.18 3he8 s ASN 88 CO 0.11 -1.22 1.54 0.28 -2.94 0.00 0.00 177.10 174.86 3he8 h SER 89 N 2.15 0.31 -0.29 3.54 0.02 -1.91 -2.44 113.55 114.93 3he8 h SER 89 Ca -0.23 -0.18 0.07 0.00 -0.84 0.00 0.00 61.79 60.60 3he8 h SER 89 Cb 1.25 -0.09 -0.07 0.00 0.14 0.00 0.00 62.40 63.63 3he8 h SER 89 CO 0.30 0.85 -0.17 0.22 -1.14 0.00 0.00 176.83 176.90 3he8 h TYR 90 N 0.20 -0.41 -0.61 3.45 3.20 -1.98 0.14 116.97 120.95 3he8 h TYR 90 Ca -0.01 0.03 0.02 0.00 3.14 0.00 0.00 58.73 61.92 3he8 h TYR 90 Cb 1.14 0.23 -0.04 0.00 1.54 0.00 0.00 36.73 39.60 3he8 h TYR 90 CO 0.03 -0.24 0.39 0.52 -1.64 0.00 0.00 178.16 177.21 3he8 h MET 91 N -0.13 0.75 -0.33 1.82 2.86 -1.95 -1.65 114.93 116.30 3he8 h MET 91 Ca 0.15 -0.05 0.04 0.00 -2.06 0.00 0.00 59.70 57.78 3he8 h MET 91 Cb 0.37 -0.17 -0.03 0.00 0.06 0.00 0.00 31.60 31.82 3he8 h MET 91 CO -0.37 0.50 0.12 0.00 1.06 0.00 0.00 176.91 178.21 3he8 h ALA 92 N 1.25 0.38 -0.32 6.32 0.00 -0.89 0.37 119.26 126.37 3he8 h ALA 92 Ca 0.24 0.03 -0.00 0.00 0.00 0.00 0.00 54.91 55.18 3he8 h ALA 92 Cb -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 3he8 h ALA 92 CO -0.08 -0.27 0.18 -0.09 0.00 0.00 0.00 179.25 178.99 3he8 h ARG 93 N 0.27 0.45 -0.09 0.00 2.43 -0.51 -2.74 114.38 114.18 3he8 h ARG 93 Ca 0.15 -0.05 -0.06 0.00 -0.81 0.00 0.00 59.98 59.21 3he8 h ARG 93 Cb 0.11 -0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 29.56 3he8 h ARG 93 CO -0.14 0.36 -0.21 0.52 -1.51 0.00 0.00 179.97 178.99 3he8 h MET 94 N 0.41 0.15 -0.34 0.20 2.86 -1.08 0.20 114.93 117.33 3he8 h MET 94 Ca 0.11 -0.04 -0.05 0.00 -2.06 0.00 0.00 59.70 57.67 3he8 h MET 94 Cb 0.04 -0.02 -0.02 0.00 0.06 0.00 0.00 31.60 31.67 3he8 h MET 94 CO -0.02 0.36 0.01 0.66 1.06 0.00 0.00 176.91 178.98 3he8 h SER 95 N 0.14 0.49 0.00 1.22 4.64 -0.62 0.82 113.55 120.24 3he8 h SER 95 Ca 0.03 -0.09 -0.02 0.00 -0.47 0.00 0.00 61.79 61.24 3he8 h SER 95 Cb 0.46 -0.13 -0.00 0.00 -0.31 0.00 0.00 62.40 62.42 3he8 h SER 95 CO 0.03 0.55 -0.12 0.03 -0.87 0.00 0.00 176.83 176.45 3he8 h ARG 96 N 0.51 0.00 -0.72 4.77 2.47 -1.32 0.14 114.38 120.22 3he8 h ARG 96 Ca 0.11 0.00 0.11 0.00 -1.26 0.00 0.00 59.98 58.94 3he8 h ARG 96 Cb 0.31 0.00 -0.08 0.00 -1.65 0.00 0.00 29.97 28.55 3he8 h ARG 96 CO 0.01 0.54 0.33 0.93 0.56 0.00 0.00 179.97 182.33 3he8 h GLU 97 N -1.00 0.51 0.00 0.04 5.08 -0.93 -2.70 114.58 115.58 3he8 h GLU 97 Ca -0.02 -0.03 -0.30 0.00 -1.00 0.00 0.00 59.36 58.00 3he8 h GLU 97 Cb 0.59 -0.12 -0.05 0.00 0.50 0.00 0.00 28.75 29.67 3he8 h GLU 97 CO -0.01 0.34 -2.12 0.72 -1.00 0.00 0.00 179.01 176.93 3he8 n HIS 98 N -4.92 0.00 1.02 4.33 8.25 0.27 -1.43 115.22 122.74 3he8 n HIS 98 Ca 0.12 0.00 0.12 0.00 -0.26 0.00 0.00 57.72 57.70 3he8 n HIS 98 Cb 0.33 -0.75 0.07 0.00 1.12 0.00 0.00 29.99 30.76 3he8 n HIS 98 CO 0.00 0.00 0.00 0.09 0.64 0.00 0.00 176.34 177.07 3he8 n ASN 99 N -3.17 2.44 -4.31 0.41 3.02 -0.96 -4.76 115.26 107.93 3he8 n ASN 99 Ca -0.35 -1.73 -0.33 0.00 -0.03 0.00 0.00 54.58 52.14 3he8 n ASN 99 Cb 0.86 0.23 -0.08 0.00 -0.61 0.00 0.00 39.78 40.18 3he8 n ASN 99 CO 0.00 0.00 0.00 -0.67 -2.62 0.00 0.00 177.26 173.97 3he8 n ASP 100 N 0.61 0.01 -4.72 6.41 2.03 -0.69 -4.83 116.55 115.38 3he8 n ASP 100 Ca 0.12 -1.22 -0.43 0.00 0.52 0.00 0.00 54.79 53.78 3he8 n ASP 100 Cb 0.52 -1.84 -0.03 0.00 -0.72 0.00 0.00 41.12 39.05 3he8 n ASP 100 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3he8 n ALA 101 N -4.45 2.44 0.71 -1.67 0.00 0.42 -4.88 120.51 113.08 3he8 n ALA 101 Ca -0.22 0.40 0.09 0.00 0.00 0.00 0.00 53.44 53.71 3he8 n ALA 101 Cb 0.64 -2.47 0.08 0.00 0.00 0.00 0.00 19.45 17.70 3he8 n ALA 101 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 3he8 n ASN 102 N 3.26 2.47 -3.90 0.00 0.23 -0.82 -4.79 115.26 111.70 3he8 n ASN 102 Ca 0.14 -1.73 -0.20 0.00 -0.53 0.00 0.00 54.58 52.26 3he8 n ASN 102 Cb 0.34 -0.01 -0.16 0.00 -2.08 0.00 0.00 39.78 37.87 3he8 n ASN 102 CO 0.00 0.00 0.00 -0.63 -0.93 0.00 0.00 177.26 175.70 3he8 s ILE 103 N -1.45 0.53 -0.17 1.53 1.01 -1.10 -1.44 121.20 120.12 3he8 s ILE 103 Ca 0.21 -0.13 -0.14 0.00 0.00 0.00 0.00 60.65 60.59 3he8 s ILE 103 Cb 0.15 -0.55 -0.05 0.00 0.01 0.00 0.00 42.46 42.02 3he8 s ILE 103 CO 0.22 0.22 0.30 -0.22 0.00 0.00 0.00 174.94 175.46 3he8 s LEU 104 N 0.85 4.23 -0.09 2.97 2.96 -0.17 -0.69 118.68 128.74 3he8 s LEU 104 Ca -0.12 0.49 0.01 0.00 -0.22 0.00 0.00 54.13 54.30 3he8 s LEU 104 Cb -0.14 -2.38 -0.02 0.00 0.50 0.00 0.00 46.19 44.14 3he8 s LEU 104 CO 0.00 0.08 -0.10 0.00 -1.32 0.00 0.00 176.35 175.01 3he8 s ALA 105 N 0.58 2.80 0.12 5.97 0.00 0.30 -0.66 121.76 130.86 3he8 s ALA 105 Ca 0.16 -0.91 0.06 0.00 0.00 0.00 0.00 51.96 51.27 3he8 s ALA 105 Cb -0.13 -1.19 -0.04 0.00 0.00 0.00 0.00 23.12 21.76 3he8 s ALA 105 CO 0.04 0.43 -0.13 -0.51 0.00 0.00 0.00 175.76 175.59 3he8 s LEU 106 N -0.32 2.41 -0.29 0.00 1.43 -0.29 -2.35 118.68 119.28 3he8 s LEU 106 Ca 0.04 -0.83 0.02 0.00 -1.03 0.00 0.00 54.13 52.33 3he8 s LEU 106 Cb -0.13 -0.51 0.07 0.00 0.03 0.00 0.00 46.19 45.66 3he8 s LEU 106 CO 0.02 -0.17 -0.05 -0.83 0.23 0.00 0.00 176.35 175.55 3he8 s GLY 107 N -2.51 1.74 0.53 -3.19 0.00 -1.24 -2.15 107.32 100.50 3he8 s GLY 107 Ca 0.09 -1.95 0.21 0.00 0.00 0.00 0.00 44.72 43.07 3he8 s GLY 107 CO 0.03 0.70 2.11 -2.09 0.00 0.00 0.00 173.10 173.84 3he8 h GLU 108 N 7.77 0.00 -0.01 2.90 4.81 -0.75 -0.94 114.58 128.37 3he8 h GLU 108 Ca -0.16 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.07 3he8 h GLU 108 Cb 1.04 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.42 3he8 h GLU 108 CO 0.49 0.00 -0.11 0.54 -0.73 0.00 0.00 179.01 179.19 3he8 n ARG 109 N -4.40 0.94 -0.06 1.92 1.74 -0.05 -4.32 116.66 112.43 3he8 n ARG 109 Ca 0.01 -0.42 -0.14 0.00 -0.77 0.00 0.00 57.85 56.54 3he8 n ARG 109 Cb 0.26 -1.49 -0.05 0.00 -1.02 0.00 0.00 32.46 30.17 3he8 n ARG 109 CO 0.00 0.00 0.00 0.28 -1.52 0.00 0.00 177.63 176.39 3he8 n VAL 110 N -0.67 0.73 -4.12 1.55 0.31 -0.45 -5.01 118.33 110.68 3he8 n VAL 110 Ca 0.16 -0.17 -0.35 0.00 -0.01 0.00 0.00 64.34 63.97 3he8 n VAL 110 Cb 0.29 -1.68 -0.09 0.00 -0.91 0.00 0.00 33.84 31.45 3he8 n VAL 110 CO 0.00 0.00 0.00 0.68 -1.32 0.00 0.00 176.83 176.19 3he8 s VAL 111 N -2.24 4.76 0.95 2.52 -7.23 -0.63 -5.08 120.40 113.45 3he8 s VAL 111 Ca -0.18 -0.06 -0.12 0.00 -1.81 0.00 0.00 61.98 59.80 3he8 s VAL 111 Cb 0.07 -3.08 0.16 0.00 0.56 0.00 0.00 36.38 34.09 3he8 s VAL 111 CO 0.23 0.55 1.11 -0.83 -0.31 0.00 0.00 175.10 175.85 3he8 s GLY 112 N -0.37 1.57 0.08 2.32 0.00 -1.26 -4.69 107.32 104.97 3he8 s GLY 112 Ca 0.09 -0.44 -0.30 0.00 0.00 0.00 0.00 44.72 44.07 3he8 s GLY 112 CO 0.02 0.14 1.65 -2.00 0.00 0.00 0.00 173.10 172.91 3he8 h LEU 113 N -1.68 -0.59 -1.01 0.66 5.85 -1.99 -0.62 115.31 115.92 3he8 h LEU 113 Ca -0.52 0.03 -0.09 0.00 0.84 0.00 0.00 57.88 58.14 3he8 h LEU 113 Cb 1.33 0.17 -0.01 0.00 0.37 0.00 0.00 40.66 42.52 3he8 h LEU 113 CO 0.60 -0.39 -0.22 0.44 -0.34 0.00 0.00 178.44 178.53 3he8 h ASP 114 N -0.62 0.45 -0.31 1.25 5.19 -1.99 -0.33 116.42 120.06 3he8 h ASP 114 Ca -0.05 -0.14 -0.01 0.00 -0.62 0.00 0.00 57.03 56.21 3he8 h ASP 114 Cb 0.50 -0.12 -0.01 0.00 0.18 0.00 0.00 39.33 39.88 3he8 h ASP 114 CO 0.06 0.67 0.15 0.25 -3.12 0.00 0.00 179.24 177.25 3he8 h LEU 115 N 0.40 0.41 -0.81 1.55 5.85 -1.89 -1.84 115.31 118.98 3he8 h LEU 115 Ca 0.06 -0.13 0.03 0.00 0.84 0.00 0.00 57.88 58.69 3he8 h LEU 115 Cb 0.61 -0.10 -0.05 0.00 0.37 0.00 0.00 40.66 41.49 3he8 h LEU 115 CO 0.04 0.42 0.52 0.00 -0.34 0.00 0.00 178.44 179.08 3he8 h ALA 116 N 1.01 1.07 -0.32 1.25 0.00 0.16 -0.75 119.26 121.67 3he8 h ALA 116 Ca 0.11 -0.03 -0.05 0.00 0.00 0.00 0.00 54.91 54.93 3he8 h ALA 116 Cb 0.12 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.62 3he8 h ALA 116 CO -0.01 0.34 -0.03 -0.07 0.00 0.00 0.00 179.25 179.48 3he8 h LEU 117 N 1.01 0.47 -0.39 0.00 3.38 -0.99 -0.35 115.31 118.44 3he8 h LEU 117 Ca 0.32 -0.09 -0.02 0.00 0.09 0.00 0.00 57.88 58.18 3he8 h LEU 117 Cb 0.01 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 40.62 3he8 h LEU 117 CO -0.11 0.56 0.18 -0.78 0.09 0.00 0.00 178.44 178.37 3he8 h ASP 118 N 0.48 0.52 -0.14 -0.43 3.58 -0.47 0.01 116.42 119.96 3he8 h ASP 118 Ca 0.10 -0.14 -0.01 0.00 0.42 0.00 0.00 57.03 57.40 3he8 h ASP 118 Cb 0.35 -0.13 -0.01 0.00 1.72 0.00 0.00 39.33 41.26 3he8 h ASP 118 CO 0.01 0.51 0.06 0.40 -2.88 0.00 0.00 179.24 177.35 3he8 h ILE 119 N 0.48 1.15 -0.19 2.25 2.04 -0.67 -0.83 117.51 121.74 3he8 h ILE 119 Ca 0.13 -0.44 0.02 0.00 1.00 0.00 0.00 64.86 65.58 3he8 h ILE 119 Cb 0.14 1.17 -0.02 0.00 -0.74 0.00 0.00 36.82 37.37 3he8 h ILE 119 CO -0.01 0.14 0.04 0.58 0.00 0.00 0.00 178.15 178.89 3he8 h VAL 120 N 0.08 0.92 -0.33 1.67 2.07 -0.98 0.45 116.25 120.14 3he8 h VAL 120 Ca 0.05 -0.04 0.07 0.00 0.82 0.00 0.00 66.70 67.59 3he8 h VAL 120 Cb 0.16 0.79 -0.06 0.00 -1.52 0.00 0.00 31.29 30.66 3he8 h VAL 120 CO -0.00 0.02 -0.07 -0.78 0.02 0.00 0.00 177.57 176.75 3he8 h ASP 121 N 0.12 -0.29 -0.54 0.57 1.82 -0.87 -0.72 116.42 116.51 3he8 h ASP 121 Ca 0.09 0.10 -0.01 0.00 -0.39 0.00 0.00 57.03 56.81 3he8 h ASP 121 Cb 0.08 0.20 -0.03 0.00 0.68 0.00 0.00 39.33 40.26 3he8 h ASP 121 CO -0.11 -0.10 0.30 0.74 -1.61 0.00 0.00 179.24 178.46 3he8 h THR 122 N 0.01 1.18 -0.60 2.25 2.02 -0.88 -2.87 112.91 114.02 3he8 h THR 122 Ca 0.16 -0.46 -0.04 0.00 0.77 0.00 0.00 66.41 66.84 3he8 h THR 122 Cb 0.24 0.50 -0.03 0.00 -1.74 0.00 0.00 68.15 67.12 3he8 h THR 122 CO -0.33 0.19 0.22 -0.25 0.37 0.00 0.00 175.52 175.72 3he8 h TRP 123 N 0.73 0.93 0.00 3.16 7.01 -0.44 -2.32 115.95 125.02 3he8 h TRP 123 Ca 0.19 -0.08 -0.05 0.00 2.11 0.00 0.00 58.89 61.06 3he8 h TRP 123 Cb 0.05 -0.28 -0.01 0.00 -2.10 0.00 0.00 29.16 26.82 3he8 h TRP 123 CO -0.01 0.76 -0.22 -0.07 -2.79 0.00 0.00 178.44 176.11 3he8 h LEU 124 N 0.84 0.00 0.00 0.65 3.38 -1.01 -3.17 115.31 115.99 3he8 h LEU 124 Ca 0.20 0.00 -0.15 0.00 0.09 0.00 0.00 57.88 58.01 3he8 h LEU 124 Cb 0.24 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.96 3he8 h LEU 124 CO -0.01 0.22 -1.70 0.29 0.09 0.00 0.00 178.44 177.32 3he8 n LYS 125 N -3.52 0.64 -2.04 1.13 5.02 -1.10 -4.98 118.16 113.32 3he8 n LYS 125 Ca -0.01 0.07 -0.34 0.00 -2.02 0.00 0.00 58.31 56.01 3he8 n LYS 125 Cb 0.37 -1.69 0.02 0.00 -0.02 0.00 0.00 35.03 33.72 3he8 n LYS 125 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3he8 s ALA 126 N -3.02 2.60 -0.03 7.82 0.00 -0.88 -5.05 121.76 123.19 3he8 s ALA 126 Ca -0.05 0.70 0.05 0.00 0.00 0.00 0.00 51.96 52.65 3he8 s ALA 126 Cb 0.09 -3.34 -0.01 0.00 0.00 0.00 0.00 23.12 19.87 3he8 s ALA 126 CO 0.84 -0.99 -0.18 -1.21 0.00 0.00 0.00 175.76 174.22 3he8 s GLU 127 N -3.65 1.72 0.32 0.00 2.02 -1.26 -4.86 118.70 113.00 3he8 s GLU 127 Ca 0.70 -0.64 -0.29 0.00 0.02 0.00 0.00 54.97 54.76 3he8 s GLU 127 Cb -0.22 -1.55 -0.11 0.00 0.10 0.00 0.00 34.13 32.35 3he8 s GLU 127 CO 0.33 0.31 1.57 0.12 0.02 0.00 0.00 175.26 177.61 3he8 s PHE 128 N -0.14 2.68 -2.18 1.61 5.36 -1.24 -3.76 117.98 120.31 3he8 s PHE 128 Ca 0.00 0.89 0.24 0.00 -0.96 0.00 0.00 56.93 57.10 3he8 s PHE 128 Cb -0.10 -4.07 0.21 0.00 -0.34 0.00 0.00 43.02 38.72 3he8 s PHE 128 CO 0.01 -3.46 1.23 1.04 -1.46 0.00 0.00 175.22 172.58 3he8 n GLN 129 N 1.60 1.36 0.00 10.12 1.13 -0.51 -4.95 117.38 126.13 3he8 n GLN 129 Ca 0.06 -1.07 0.00 0.00 -1.94 0.00 0.00 57.00 54.05 3he8 n GLN 129 Cb 0.38 -1.48 0.00 0.00 0.11 0.00 0.00 30.24 29.25 3he8 n GLN 129 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 3he8 n GLY 130 N 1.38 1.48 7.00 1.08 0.00 -1.26 -4.91 105.19 109.97 3he8 n GLY 130 Ca 0.11 -0.51 0.00 0.00 0.00 0.00 0.00 46.02 45.62 3he8 n GLY 130 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3he8 n GLY 131 N 0.00 3.26 0.32 -0.02 0.00 -1.26 -1.90 105.19 105.58 3he8 n GLY 131 Ca 0.00 -0.24 0.16 0.00 0.00 0.00 0.00 46.02 45.94 3he8 n GLY 131 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3he8 h ARG 132 N 0.00 0.00 -0.28 1.61 0.11 -2.00 -0.83 114.38 112.98 3he8 h ARG 132 Ca 0.00 0.00 -0.11 0.00 0.10 0.00 0.00 59.98 59.97 3he8 h ARG 132 Cb 0.00 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.07 3he8 h ARG 132 CO 0.00 0.00 -0.30 0.45 0.10 0.00 0.00 179.97 180.22 3he8 h HIS 133 N 0.00 0.68 -0.65 4.08 3.86 -1.69 -0.79 115.15 120.63 3he8 h HIS 133 Ca 0.05 -0.16 -0.07 0.00 -1.16 0.00 0.00 60.37 59.02 3he8 h HIS 133 Cb 0.27 -0.16 -0.03 0.00 1.06 0.00 0.00 27.41 28.55 3he8 h HIS 133 CO 0.00 0.82 0.12 0.00 0.86 0.00 0.00 177.93 179.73 3he8 h ALA 134 N 1.17 0.86 -0.67 2.45 0.00 -1.19 -0.60 119.26 121.28 3he8 h ALA 134 Ca 0.06 -0.26 0.01 0.00 0.00 0.00 0.00 54.91 54.72 3he8 h ALA 134 Cb 0.77 -0.25 -0.04 0.00 0.00 0.00 0.00 17.79 18.28 3he8 h ALA 134 CO 0.06 0.61 0.44 1.15 0.00 0.00 0.00 179.25 181.52 3he8 h THR 135 N 0.99 1.16 -0.32 0.00 2.02 -1.25 -0.25 112.91 115.26 3he8 h THR 135 Ca 0.20 -0.31 -0.18 0.00 0.77 0.00 0.00 66.41 66.89 3he8 h THR 135 Cb 0.42 0.18 -0.00 0.00 -1.74 0.00 0.00 68.15 67.01 3he8 h THR 135 CO 0.01 0.16 -0.50 0.03 0.37 0.00 0.00 175.52 175.59 3he8 h ARG 136 N 0.89 0.89 -0.96 6.66 3.08 -0.93 -2.02 114.38 122.00 3he8 h ARG 136 Ca 0.25 -0.54 0.03 0.00 0.07 0.00 0.00 59.98 59.80 3he8 h ARG 136 Cb -0.08 0.05 -0.05 0.00 0.08 0.00 0.00 29.97 29.97 3he8 h ARG 136 CO -0.06 1.18 0.63 0.28 -1.07 0.00 0.00 179.97 180.92 3he8 h VAL 137 N 0.70 1.18 -0.68 2.04 2.07 -0.92 -1.92 116.25 118.71 3he8 h VAL 137 Ca 0.03 -0.42 0.05 0.00 0.82 0.00 0.00 66.70 67.18 3he8 h VAL 137 Cb 1.10 -0.15 -0.05 0.00 -1.52 0.00 0.00 31.29 30.67 3he8 h VAL 137 CO 0.11 0.22 0.40 1.23 0.02 0.00 0.00 177.57 179.55 3he8 h GLY 138 N 1.22 0.99 1.65 2.17 0.00 -0.76 -1.28 103.07 107.07 3he8 h GLY 138 Ca 0.38 -0.29 -0.02 0.00 0.00 0.00 0.00 47.33 47.41 3he8 h GLY 138 CO -0.11 0.20 0.14 0.50 0.00 0.00 0.00 176.54 177.27 3he8 h LYS 139 N 0.75 0.46 -0.44 4.80 1.57 -0.74 0.55 116.57 123.52 3he8 h LYS 139 Ca 0.29 -0.05 0.01 0.00 -1.87 0.00 0.00 60.65 59.03 3he8 h LYS 139 Cb 0.13 -0.09 -0.02 0.00 0.08 0.00 0.00 32.23 32.32 3he8 h LYS 139 CO -0.16 0.38 0.28 0.82 -0.57 0.00 0.00 179.45 180.21 3he8 h ILE 140 N 0.46 1.10 -0.76 1.86 2.04 -0.62 -2.57 117.51 119.02 3he8 h ILE 140 Ca 0.12 -0.20 0.11 0.00 1.00 0.00 0.00 64.86 65.89 3he8 h ILE 140 Cb 0.09 0.47 -0.05 0.00 -0.74 0.00 0.00 36.82 36.58 3he8 h ILE 140 CO -0.01 0.11 0.50 1.23 0.00 0.00 0.00 178.15 179.98 3he8 h GLY 141 N 0.58 0.92 1.45 5.37 0.00 -0.04 -1.42 103.07 109.92 3he8 h GLY 141 Ca 0.16 -0.25 -0.10 0.00 0.00 0.00 0.00 47.33 47.14 3he8 h GLY 141 CO -0.04 0.13 -0.20 0.83 0.00 0.00 0.00 176.54 177.26 3he8 h GLU 142 N 0.61 0.64 -0.23 4.80 5.08 -0.57 -0.75 114.58 124.16 3he8 h GLU 142 Ca 0.36 -0.24 -0.02 0.00 -1.00 0.00 0.00 59.36 58.47 3he8 h GLU 142 Cb 0.58 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.77 3he8 h GLU 142 CO -0.13 0.80 0.07 0.82 -1.00 0.00 0.00 179.01 179.57 3he8 h ILE 143 N 0.57 1.19 -0.55 3.13 2.04 -0.96 -1.70 117.51 121.24 3he8 h ILE 143 Ca 0.09 -0.61 0.09 0.00 1.00 0.00 0.00 64.86 65.42 3he8 h ILE 143 Cb 0.65 1.16 -0.07 0.00 -0.74 0.00 0.00 36.82 37.82 3he8 h ILE 143 CO 0.05 0.20 0.15 -0.33 0.00 0.00 0.00 178.15 178.22 3he8 h GLU 144 N 0.21 0.29 -0.33 2.37 5.08 -1.16 -1.79 114.58 119.26 3he8 h GLU 144 Ca 0.08 -0.02 -0.03 0.00 -1.00 0.00 0.00 59.36 58.39 3he8 h GLU 144 Cb 0.24 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.40 3he8 h GLU 144 CO -0.00 0.19 0.08 0.87 -1.00 0.00 0.00 179.01 179.15 3he8 h LYS 145 N 0.30 0.48 -0.54 2.33 1.79 -0.96 0.04 116.57 120.02 3he8 h LYS 145 Ca 0.28 -0.07 -0.06 0.00 -2.18 0.00 0.00 60.65 58.61 3he8 h LYS 145 Cb 0.36 -0.09 -0.02 0.00 -1.58 0.00 0.00 32.23 30.91 3he8 h LYS 145 CO -0.33 0.45 0.10 -0.22 -1.08 0.00 0.00 179.45 178.38 3he8 h LYS 146 N 0.48 0.88 -0.21 3.15 3.64 -0.46 -3.13 116.57 120.91 3he8 h LYS 146 Ca 0.11 -0.23 0.00 0.00 -1.27 0.00 0.00 60.65 59.27 3he8 h LYS 146 Cb 0.19 -0.11 0.00 0.00 -0.41 0.00 0.00 32.23 31.90 3he8 h LYS 146 CO -0.00 0.85 0.00 0.66 -2.27 0.00 0.00 179.45 178.68 3he8 n TYR 147 N -4.39 0.26 0.48 1.91 4.02 -0.93 -5.12 117.16 113.39 3he8 n TYR 147 Ca 0.02 -0.13 0.04 0.00 -0.01 0.00 0.00 57.90 57.82 3he8 n TYR 147 Cb 0.25 -0.00 0.23 0.00 -0.02 0.00 0.00 39.34 39.80 3he8 n TYR 147 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 176.86 176.30