#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2bck n ILE 1 N 0.00 0.19 -3.47 3.17 2.08 -1.26 -4.97 119.36 115.10 2bck n ILE 1 Ca 0.00 -0.04 -0.18 0.00 0.56 0.00 0.00 62.75 63.10 2bck n ILE 1 Cb 0.00 -0.95 -0.12 0.00 -0.75 0.00 0.00 39.64 37.82 2bck n ILE 1 CO 0.00 0.00 0.00 -1.10 0.56 0.00 0.00 176.55 176.01 2bck s GLN 2 N 3.44 0.22 -0.14 0.38 -0.21 -1.26 -4.55 119.66 117.54 2bck s GLN 2 Ca 1.02 0.18 -0.04 0.00 0.02 0.00 0.00 55.36 56.53 2bck s GLN 2 Cb -1.24 -1.10 -0.03 0.00 1.00 0.00 0.00 33.01 31.64 2bck s GLN 2 CO 0.72 -0.70 -0.01 1.03 -2.12 0.00 0.00 175.29 174.21 2bck s ARG 3 N 2.34 3.52 0.22 2.91 0.52 0.01 -4.93 118.95 123.54 2bck s ARG 3 Ca 0.08 -0.45 -0.30 0.00 -0.52 0.00 0.00 55.73 54.54 2bck s ARG 3 Cb -0.16 -2.94 -0.09 0.00 0.52 0.00 0.00 34.95 32.29 2bck s ARG 3 CO -0.15 0.39 1.15 0.99 0.02 0.00 0.00 175.30 177.70 2bck s THR 4 N -0.02 3.56 0.62 0.02 2.01 -1.26 -2.25 115.64 118.32 2bck s THR 4 Ca 0.03 1.41 -0.16 0.00 0.31 0.00 0.00 61.69 63.28 2bck s THR 4 Cb -0.13 -3.90 -0.02 0.00 0.01 0.00 0.00 72.50 68.46 2bck s THR 4 CO 0.02 0.27 1.10 -2.16 -0.69 0.00 0.00 174.62 173.16 2bck s PRO 5 N -0.74 3.06 -0.14 4.92 0.04 -1.26 -4.44 135.00 136.45 2bck s PRO 5 Ca 0.49 1.38 -0.04 0.00 0.04 0.00 0.00 61.00 62.88 2bck s PRO 5 Cb -0.32 -1.99 -0.03 0.00 0.04 0.00 0.00 34.50 32.20 2bck s PRO 5 CO 0.39 -1.04 -0.00 0.15 0.04 0.00 0.00 177.00 176.53 2bck s LYS 6 N -3.91 3.50 -0.05 4.56 1.02 0.05 -4.90 119.74 120.00 2bck s LYS 6 Ca 0.67 -0.44 0.03 0.00 0.02 0.00 0.00 55.97 56.25 2bck s LYS 6 Cb -0.20 -2.93 -0.03 0.00 -0.52 0.00 0.00 37.83 34.15 2bck s LYS 6 CO 0.37 0.41 -0.14 0.42 -0.92 0.00 0.00 175.35 175.49 2bck s ILE 7 N -0.07 3.11 -0.05 2.17 1.09 -1.26 -1.85 121.20 124.34 2bck s ILE 7 Ca 0.03 -0.70 -0.01 0.00 -1.10 0.00 0.00 60.65 58.87 2bck s ILE 7 Cb -0.13 -2.22 0.03 0.00 -1.06 0.00 0.00 42.46 39.08 2bck s ILE 7 CO 0.02 0.59 0.01 -1.10 -0.10 0.00 0.00 174.94 174.36 2bck s GLN 8 N -0.68 0.38 -0.16 2.79 -0.21 -0.97 -5.00 119.66 115.81 2bck s GLN 8 Ca 0.10 0.16 -0.01 0.00 0.02 0.00 0.00 55.36 55.64 2bck s GLN 8 Cb -0.11 -0.75 -0.01 0.00 1.00 0.00 0.00 33.01 33.15 2bck s GLN 8 CO 0.01 -0.26 -0.13 0.54 -2.12 0.00 0.00 175.29 173.33 2bck s VAL 9 N 1.77 2.89 0.38 1.09 0.11 -1.26 -0.28 120.40 125.09 2bck s VAL 9 Ca 0.01 -0.69 -0.16 0.00 -2.93 0.00 0.00 61.98 58.21 2bck s VAL 9 Cb -0.13 -2.24 0.06 0.00 -1.53 0.00 0.00 36.38 32.55 2bck s VAL 9 CO -0.04 0.50 0.82 -0.72 -3.33 0.00 0.00 175.10 172.34 2bck s TYR 10 N 0.83 0.15 0.20 1.54 1.13 -0.49 -4.68 117.35 116.03 2bck s TYR 10 Ca -0.04 -0.83 0.08 0.00 -1.41 0.00 0.00 57.07 54.87 2bck s TYR 10 Cb -0.15 0.84 -0.04 0.00 -1.10 0.00 0.00 41.96 41.51 2bck s TYR 10 CO 0.00 -1.54 0.00 -1.54 -2.51 0.00 0.00 175.55 169.96 2bck s SER 11 N -3.13 4.71 0.03 -0.18 1.04 -1.26 0.04 113.70 114.95 2bck s SER 11 Ca 0.17 -0.47 -0.29 0.00 0.48 0.00 0.00 55.95 55.84 2bck s SER 11 Cb -0.05 -0.97 -0.16 0.00 0.10 0.00 0.00 66.02 64.94 2bck s SER 11 CO 0.11 0.06 1.26 -0.09 0.98 0.00 0.00 173.24 175.56 2bck h ARG 12 N 2.45 -1.02 -6.18 4.02 2.43 -1.71 -3.45 114.38 110.92 2bck h ARG 12 Ca -0.46 0.07 -0.52 0.00 -0.81 0.00 0.00 59.98 58.26 2bck h ARG 12 Cb 1.22 0.23 -0.06 0.00 -0.42 0.00 0.00 29.97 30.94 2bck h ARG 12 CO 0.58 -0.68 -0.52 -1.01 -1.51 0.00 0.00 179.97 176.83 2bck s HIS 13 N -5.04 2.89 0.18 2.20 3.76 -1.26 -5.04 115.29 112.98 2bck s HIS 13 Ca -0.15 -0.25 -0.33 0.00 -0.15 0.00 0.00 55.06 54.18 2bck s HIS 13 Cb 0.02 -1.54 -0.15 0.00 1.11 0.00 0.00 32.58 32.01 2bck s HIS 13 CO 0.46 0.39 1.24 -2.30 -0.85 0.00 0.00 174.74 173.68 2bck n PRO 14 N -1.19 1.38 -1.93 8.40 -0.02 -1.26 -4.88 135.00 135.49 2bck n PRO 14 Ca -0.05 0.49 -0.41 0.00 -2.02 0.00 0.00 63.50 61.51 2bck n PRO 14 Cb 0.59 -2.04 -0.01 0.00 -0.02 0.00 0.00 33.50 32.02 2bck n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2bck s ALA 15 N -0.10 3.58 -0.28 3.55 0.00 -1.26 -5.01 121.76 122.24 2bck s ALA 15 Ca 0.73 1.44 0.02 0.00 0.00 0.00 0.00 51.96 54.15 2bck s ALA 15 Cb -0.81 -3.57 0.17 0.00 0.00 0.00 0.00 23.12 18.91 2bck s ALA 15 CO 0.51 -0.87 0.47 -2.00 0.00 0.00 0.00 175.76 173.87 2bck s GLU 16 N -1.55 0.46 0.05 0.00 2.12 -1.26 -5.11 118.70 113.41 2bck s GLU 16 Ca 0.54 0.42 -0.37 0.00 0.36 0.00 0.00 54.97 55.92 2bck s GLU 16 Cb -0.44 -0.10 -0.19 0.00 0.26 0.00 0.00 34.13 33.66 2bck s GLU 16 CO 0.55 -0.91 0.92 0.09 -0.54 0.00 0.00 175.26 175.37 2bck n ASN 17 N 5.38 -0.32 0.00 -1.70 3.02 -1.26 -0.52 115.26 119.85 2bck n ASN 17 Ca 0.01 1.14 0.00 0.00 -0.03 0.00 0.00 54.58 55.70 2bck n ASN 17 Cb 0.51 -0.92 0.00 0.00 -0.61 0.00 0.00 39.78 38.76 2bck n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2bck n GLY 18 N 1.62 2.95 3.86 7.41 0.00 -0.76 -4.99 105.19 115.28 2bck n GLY 18 Ca 0.19 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.86 2bck n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2bck s LYS 19 N -0.19 3.75 0.77 1.61 1.02 0.32 -4.93 119.74 122.09 2bck s LYS 19 Ca 0.00 0.19 -0.14 0.00 0.02 0.00 0.00 55.97 56.04 2bck s LYS 19 Cb 0.00 -3.09 0.06 0.00 -0.52 0.00 0.00 37.83 34.28 2bck s LYS 19 CO 0.00 0.63 1.18 -1.12 -0.92 0.00 0.00 175.35 175.12 2bck s SER 20 N -1.48 4.00 0.05 2.83 0.01 -1.26 -3.98 113.70 113.86 2bck s SER 20 Ca 0.28 2.25 -0.06 0.00 1.31 0.00 0.00 55.95 59.74 2bck s SER 20 Cb -0.14 -2.58 0.02 0.00 0.21 0.00 0.00 66.02 63.53 2bck s SER 20 CO 0.15 -2.39 0.28 -3.20 0.41 0.00 0.00 173.24 168.49 2bck n ASN 21 N -3.09 -0.45 -4.02 2.44 2.85 -0.33 -4.99 115.26 107.66 2bck n ASN 21 Ca 0.13 -1.23 -0.23 0.00 -0.11 0.00 0.00 54.58 53.14 2bck n ASN 21 Cb 0.51 0.73 -0.16 0.00 1.24 0.00 0.00 39.78 42.10 2bck n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 2bck s PHE 22 N -4.87 1.21 -0.20 1.20 0.40 -1.26 -1.60 117.98 112.86 2bck s PHE 22 Ca 0.06 -0.36 -0.15 0.00 -0.60 0.00 0.00 56.93 55.88 2bck s PHE 22 Cb -0.01 -0.87 -0.04 0.00 0.51 0.00 0.00 43.02 42.61 2bck s PHE 22 CO 0.01 -0.17 0.37 -1.17 0.70 0.00 0.00 175.22 174.96 2bck s LEU 23 N 0.39 4.17 0.01 -0.37 2.96 0.33 -1.67 118.68 124.50 2bck s LEU 23 Ca -0.08 0.49 0.08 0.00 -0.22 0.00 0.00 54.13 54.40 2bck s LEU 23 Cb -0.12 -2.47 -0.03 0.00 0.50 0.00 0.00 46.19 44.08 2bck s LEU 23 CO 0.02 -0.04 -0.25 0.20 -1.32 0.00 0.00 176.35 174.96 2bck s ASN 24 N 0.96 3.25 -0.19 3.68 0.01 0.11 -1.62 114.94 121.14 2bck s ASN 24 Ca 0.18 -0.50 -0.00 0.00 -0.71 0.00 0.00 52.86 51.82 2bck s ASN 24 Cb -0.14 -0.38 0.05 0.00 0.41 0.00 0.00 41.25 41.18 2bck s ASN 24 CO 0.07 0.29 -0.04 0.00 -1.51 0.00 0.00 177.10 175.91 2bck s TYR 26 N 1.59 3.44 -0.01 0.00 5.04 0.61 -0.64 117.35 127.39 2bck s TYR 26 Ca -0.01 -2.03 -0.06 0.00 -2.44 0.00 0.00 57.07 52.52 2bck s TYR 26 Cb -0.16 -2.88 -0.04 0.00 0.35 0.00 0.00 41.96 39.22 2bck s TYR 26 CO -0.07 -0.90 0.23 0.14 -1.34 0.00 0.00 175.55 173.61 2bck s VAL 27 N 1.25 5.36 0.18 3.14 -7.23 -0.89 -2.28 120.40 119.92 2bck s VAL 27 Ca 0.04 0.11 -0.24 0.00 -1.81 0.00 0.00 61.98 60.08 2bck s VAL 27 Cb -0.22 -3.54 0.07 0.00 0.56 0.00 0.00 36.38 33.25 2bck s VAL 27 CO -0.02 0.40 0.98 -0.94 -0.31 0.00 0.00 175.10 175.21 2bck s SER 28 N -1.65 -0.11 -1.23 4.85 1.04 -0.77 -1.16 113.70 114.67 2bck s SER 28 Ca 0.26 -0.53 0.00 0.00 0.48 0.00 0.00 55.95 56.16 2bck s SER 28 Cb -0.13 0.51 0.00 0.00 0.10 0.00 0.00 66.02 66.50 2bck s SER 28 CO 0.15 -0.97 0.00 0.61 0.98 0.00 0.00 173.24 174.01 2bck n GLY 29 N -0.54 1.17 3.79 7.32 0.00 -0.32 -0.77 105.19 115.83 2bck n GLY 29 Ca -0.05 -0.48 -0.22 0.00 0.00 0.00 0.00 46.02 45.27 2bck n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2bck s PHE 30 N -2.45 2.89 -0.29 1.61 -0.12 -1.18 -4.47 117.98 113.98 2bck s PHE 30 Ca 0.00 -0.25 -0.18 0.00 -0.05 0.00 0.00 56.93 56.45 2bck s PHE 30 Cb 0.00 -1.55 0.14 0.00 -0.63 0.00 0.00 43.02 40.98 2bck s PHE 30 CO 0.00 0.39 1.00 -1.58 -0.05 0.00 0.00 175.22 174.98 2bck s HIS 31 N -2.28 -0.53 1.18 3.49 2.46 -0.95 -0.68 115.29 117.98 2bck s HIS 31 Ca 0.36 1.11 -0.17 0.00 0.47 0.00 0.00 55.06 56.83 2bck s HIS 31 Cb -0.06 0.35 0.28 0.00 -0.13 0.00 0.00 32.58 33.02 2bck s HIS 31 CO 0.24 -0.26 1.06 -2.14 -2.47 0.00 0.00 174.74 171.17 2bck s PRO 32 N 1.07 -1.06 0.30 2.88 0.02 -1.26 -0.81 135.00 136.14 2bck s PRO 32 Ca -0.06 0.28 0.26 0.00 0.02 0.00 0.00 61.00 61.50 2bck s PRO 32 Cb -0.04 -1.58 0.91 0.00 0.02 0.00 0.00 34.50 33.81 2bck s PRO 32 CO -0.13 -3.68 1.76 0.66 -0.33 0.00 0.00 177.00 175.29 2bck h SER 33 N -2.57 0.00 -2.81 2.53 4.64 -1.99 -3.43 113.55 109.92 2bck h SER 33 Ca -0.51 0.00 -0.56 0.00 -0.47 0.00 0.00 61.79 60.25 2bck h SER 33 Cb 1.32 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 63.39 2bck h SER 33 CO 0.43 0.00 0.95 -0.62 -0.87 0.00 0.00 176.83 176.72 2bck s ASP 34 N -4.77 6.85 -0.25 4.97 -1.08 -1.26 -4.96 116.67 116.16 2bck s ASP 34 Ca 0.06 1.91 -0.26 0.00 -0.52 0.00 0.00 52.55 53.75 2bck s ASP 34 Cb 0.10 -2.54 0.10 0.00 -1.46 0.00 0.00 42.92 39.12 2bck s ASP 34 CO 0.52 -0.81 0.88 -0.51 0.52 0.00 0.00 175.17 175.77 2bck s ILE 35 N 3.54 0.00 -0.04 4.11 2.07 -1.26 -4.73 121.20 124.90 2bck s ILE 35 Ca 0.62 0.00 0.03 0.00 -1.41 0.00 0.00 60.65 59.89 2bck s ILE 35 Cb -0.26 -1.00 -0.03 0.00 0.13 0.00 0.00 42.46 41.30 2bck s ILE 35 CO 0.21 0.00 -0.12 -0.70 -1.91 0.00 0.00 174.94 172.42 2bck s GLU 36 N 0.07 2.53 -0.06 3.50 2.12 -0.98 -5.00 118.70 120.88 2bck s GLU 36 Ca 0.00 -0.69 -0.03 0.00 0.36 0.00 0.00 54.97 54.61 2bck s GLU 36 Cb -0.04 -2.43 0.03 0.00 0.26 0.00 0.00 34.13 31.95 2bck s GLU 36 CO -0.01 0.62 0.15 0.08 -0.54 0.00 0.00 175.26 175.56 2bck s VAL 37 N -0.80 -0.04 0.05 3.70 1.01 -1.26 -1.21 120.40 121.85 2bck s VAL 37 Ca 0.13 0.13 0.03 0.00 0.00 0.00 0.00 61.98 62.27 2bck s VAL 37 Cb -0.11 -0.24 -0.03 0.00 0.00 0.00 0.00 36.38 36.01 2bck s VAL 37 CO 0.02 0.05 -0.10 -1.81 0.00 0.00 0.00 175.10 173.26 2bck s ASP 38 N 0.90 1.15 -0.16 3.32 1.01 -0.83 -4.98 116.67 117.07 2bck s ASP 38 Ca -0.07 -0.57 -0.06 0.00 0.71 0.00 0.00 52.55 52.57 2bck s ASP 38 Cb -0.09 0.00 -0.04 0.00 1.01 0.00 0.00 42.92 43.81 2bck s ASP 38 CO -0.05 -0.15 0.03 -0.76 0.21 0.00 0.00 175.17 174.45 2bck s LEU 39 N -1.62 3.63 -0.10 1.23 1.43 -1.26 0.49 118.68 122.47 2bck s LEU 39 Ca -0.07 0.03 -0.00 0.00 -1.03 0.00 0.00 54.13 53.05 2bck s LEU 39 Cb -0.10 -1.90 -0.03 0.00 0.03 0.00 0.00 46.19 44.20 2bck s LEU 39 CO 0.01 0.19 -0.08 -0.76 0.23 0.00 0.00 176.35 175.95 2bck s LEU 40 N 0.24 3.08 -0.22 1.79 1.43 0.11 -0.77 118.68 124.33 2bck s LEU 40 Ca 0.02 -0.12 -0.05 0.00 -1.03 0.00 0.00 54.13 52.95 2bck s LEU 40 Cb -0.13 -1.69 -0.02 0.00 0.03 0.00 0.00 46.19 44.39 2bck s LEU 40 CO 0.01 0.27 -0.01 -0.75 0.23 0.00 0.00 176.35 176.10 2bck s LYS 41 N -0.27 3.48 -1.15 1.70 2.20 0.17 -0.82 119.74 125.04 2bck s LYS 41 Ca 0.03 -0.58 -0.10 0.00 -0.36 0.00 0.00 55.97 54.96 2bck s LYS 41 Cb -0.13 -3.08 0.09 0.00 -1.51 0.00 0.00 37.83 33.21 2bck s LYS 41 CO 0.03 -0.15 0.40 0.09 -0.36 0.00 0.00 175.35 175.36 2bck n ASN 42 N 4.70 -2.75 0.00 1.43 3.02 0.22 -0.54 115.26 121.34 2bck n ASN 42 Ca -0.18 -0.38 0.00 0.00 -0.03 0.00 0.00 54.58 53.99 2bck n ASN 42 Cb 0.51 -2.33 0.00 0.00 -0.61 0.00 0.00 39.78 37.35 2bck n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2bck n GLY 43 N -1.00 3.05 3.78 7.41 0.00 -1.26 -5.04 105.19 112.12 2bck n GLY 43 Ca 0.01 -0.85 -0.37 0.00 0.00 0.00 0.00 46.02 44.81 2bck n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2bck s GLU 44 N 0.00 4.58 0.35 1.61 0.41 0.30 -4.87 118.70 121.09 2bck s GLU 44 Ca 0.00 1.33 -0.28 0.00 -0.41 0.00 0.00 54.97 55.61 2bck s GLU 44 Cb 0.00 -2.80 -0.10 0.00 -1.78 0.00 0.00 34.13 29.45 2bck s GLU 44 CO 0.00 0.28 1.31 0.50 -0.49 0.00 0.00 175.26 176.86 2bck s ARG 45 N -2.05 4.24 0.02 1.61 3.52 -1.26 0.42 118.95 125.45 2bck s ARG 45 Ca 0.50 2.20 -0.16 0.00 -0.13 0.00 0.00 55.73 58.14 2bck s ARG 45 Cb -0.19 -2.98 -0.06 0.00 -1.56 0.00 0.00 34.95 30.17 2bck s ARG 45 CO 0.24 -0.28 0.46 0.42 -0.81 0.00 0.00 175.30 175.33 2bck s ILE 46 N -1.18 4.94 0.56 4.11 1.01 0.05 -4.84 121.20 125.86 2bck s ILE 46 Ca 0.51 0.96 -0.01 0.00 0.00 0.00 0.00 60.65 62.11 2bck s ILE 46 Cb -0.39 -3.77 0.03 0.00 0.01 0.00 0.00 42.46 38.33 2bck s ILE 46 CO 0.52 0.57 0.81 -1.61 0.00 0.00 0.00 174.94 175.23 2bck s GLU 47 N -1.04 2.62 -1.56 2.79 2.02 -1.26 -4.44 118.70 117.83 2bck s GLU 47 Ca 0.25 -0.54 -0.15 0.00 0.02 0.00 0.00 54.97 54.56 2bck s GLU 47 Cb -0.18 -2.42 0.11 0.00 0.10 0.00 0.00 34.13 31.75 2bck s GLU 47 CO 0.15 -0.72 0.85 1.63 0.02 0.00 0.00 175.26 177.18 2bck n LYS 48 N -2.42 -4.40 -2.80 1.61 5.02 -1.26 -4.94 118.16 108.96 2bck n LYS 48 Ca 0.06 0.51 -0.40 0.00 -2.02 0.00 0.00 58.31 56.46 2bck n LYS 48 Cb 0.59 -5.32 -0.05 0.00 -0.02 0.00 0.00 35.03 30.23 2bck n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 2bck s VAL 49 N -3.23 4.31 0.37 -0.18 1.01 -1.26 -4.96 120.40 116.45 2bck s VAL 49 Ca 0.66 1.98 0.07 0.00 0.00 0.00 0.00 61.98 64.69 2bck s VAL 49 Cb -0.34 -4.28 -0.02 0.00 0.00 0.00 0.00 36.38 31.74 2bck s VAL 49 CO 0.81 0.44 0.38 -1.61 0.00 0.00 0.00 175.10 175.11 2bck s GLU 50 N -0.71 2.76 0.11 2.72 2.02 -0.71 -4.97 118.70 119.92 2bck s GLU 50 Ca 0.42 -1.30 -0.11 0.00 0.02 0.00 0.00 54.97 54.00 2bck s GLU 50 Cb -0.24 -2.55 0.01 0.00 0.10 0.00 0.00 34.13 31.44 2bck s GLU 50 CO 0.30 -0.03 0.26 -3.38 0.02 0.00 0.00 175.26 172.43 2bck s HIS 51 N -2.33 0.09 0.73 1.61 -3.43 -1.26 -1.50 115.29 109.20 2bck s HIS 51 Ca 0.45 -0.48 -0.09 0.00 -0.80 0.00 0.00 55.06 54.14 2bck s HIS 51 Cb -0.06 0.03 0.06 0.00 -1.43 0.00 0.00 32.58 31.17 2bck s HIS 51 CO 0.29 -0.61 1.07 -1.54 -2.00 0.00 0.00 174.74 171.94 2bck s SER 52 N -2.86 4.88 0.29 7.38 1.04 -0.24 -4.99 113.70 119.20 2bck s SER 52 Ca 0.06 0.69 -0.28 0.00 0.48 0.00 0.00 55.95 56.90 2bck s SER 52 Cb 0.04 -1.34 -0.09 0.00 0.10 0.00 0.00 66.02 64.72 2bck s SER 52 CO -0.10 -1.61 1.05 -1.81 0.98 0.00 0.00 173.24 171.75 2bck s ASP 53 N -4.49 7.28 0.34 7.02 1.01 -1.26 -4.78 116.67 121.79 2bck s ASP 53 Ca 0.60 2.13 -0.27 0.00 0.71 0.00 0.00 52.55 55.72 2bck s ASP 53 Cb -0.11 -2.61 -0.12 0.00 1.01 0.00 0.00 42.92 41.08 2bck s ASP 53 CO 0.47 -0.13 1.19 -0.11 0.21 0.00 0.00 175.17 176.81 2bck n LEU 54 N 1.02 3.06 0.00 1.23 7.94 -1.26 -4.92 117.00 124.06 2bck n LEU 54 Ca -0.00 1.17 -0.06 0.00 -1.11 0.00 0.00 56.01 56.02 2bck n LEU 54 Cb 0.46 -1.42 -0.00 0.00 0.53 0.00 0.00 43.42 42.99 2bck n LEU 54 CO 0.51 -0.83 0.17 -0.24 -1.11 0.00 0.00 177.39 175.89 2bck n SER 55 N 0.80 -0.88 -3.55 1.96 2.88 -1.25 -5.05 113.62 108.53 2bck n SER 55 Ca 0.07 -1.84 -0.17 0.00 -1.33 0.00 0.00 58.87 55.60 2bck n SER 55 Cb 0.36 1.54 -0.06 0.00 -0.75 0.00 0.00 64.21 65.29 2bck n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 2bck s PHE 56 N -4.90 -0.69 1.18 0.66 -0.12 -1.26 -2.63 117.98 110.22 2bck s PHE 56 Ca 0.11 1.34 -0.19 0.00 -0.05 0.00 0.00 56.93 58.14 2bck s PHE 56 Cb -0.01 0.37 0.28 0.00 -0.63 0.00 0.00 43.02 43.03 2bck s PHE 56 CO 0.08 -0.55 1.14 -1.12 -0.05 0.00 0.00 175.22 174.72 2bck s SER 57 N -0.77 1.13 0.55 1.98 0.01 -0.46 -4.83 113.70 111.31 2bck s SER 57 Ca -0.08 0.55 0.26 0.00 1.31 0.00 0.00 55.95 57.99 2bck s SER 57 Cb -0.01 -0.74 1.46 0.00 0.21 0.00 0.00 66.02 66.93 2bck s SER 57 CO 0.08 -3.99 2.02 0.11 0.41 0.00 0.00 173.24 171.87 2bck h LYS 58 N -2.49 0.00 -0.66 12.44 1.57 -2.02 -0.88 116.57 124.53 2bck h LYS 58 Ca -0.44 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.34 2bck h LYS 58 Cb 1.28 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.59 2bck h LYS 58 CO 0.33 0.00 0.00 -0.40 -0.57 0.00 0.00 179.45 178.81 2bck n ASP 59 N -4.18 3.38 0.00 0.86 5.75 -1.26 -4.91 116.55 116.19 2bck n ASP 59 Ca 0.07 -2.39 0.00 0.00 -0.01 0.00 0.00 54.79 52.46 2bck n ASP 59 Cb 0.51 -0.52 0.00 0.00 -1.03 0.00 0.00 41.12 40.08 2bck n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 2bck n TRP 60 N 0.49 0.00 -2.58 2.11 7.02 -0.33 -4.97 117.44 119.18 2bck n TRP 60 Ca 0.16 0.00 -0.41 0.00 -1.02 0.00 0.00 57.50 56.23 2bck n TRP 60 Cb 0.68 -0.94 -0.04 0.00 -2.42 0.00 0.00 31.31 28.59 2bck n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 2bck s SER 61 N -2.29 7.33 0.68 -0.99 1.04 -1.26 -4.78 113.70 113.43 2bck s SER 61 Ca 0.00 2.00 -0.11 0.00 0.48 0.00 0.00 55.95 58.32 2bck s SER 61 Cb 0.00 -2.60 -0.00 0.00 0.10 0.00 0.00 66.02 63.52 2bck s SER 61 CO 0.00 -0.18 1.07 -0.36 0.98 0.00 0.00 173.24 174.75 2bck s PHE 62 N -0.14 3.38 -0.20 5.02 0.40 0.14 -1.36 117.98 125.23 2bck s PHE 62 Ca 0.49 1.19 -0.15 0.00 -0.60 0.00 0.00 56.93 57.85 2bck s PHE 62 Cb -0.28 -2.92 0.06 0.00 0.51 0.00 0.00 43.02 40.39 2bck s PHE 62 CO 0.33 -1.04 0.50 1.52 0.70 0.00 0.00 175.22 177.23 2bck s TYR 63 N -3.24 -0.63 0.05 0.36 -0.85 -1.08 -1.17 117.35 110.78 2bck s TYR 63 Ca 0.57 1.44 0.02 0.00 -0.52 0.00 0.00 57.07 58.58 2bck s TYR 63 Cb -0.12 0.27 -0.03 0.00 0.38 0.00 0.00 41.96 42.46 2bck s TYR 63 CO 0.53 -0.32 -0.07 -0.51 -1.52 0.00 0.00 175.55 173.66 2bck s LEU 64 N 0.75 2.29 -0.19 -3.49 1.02 -0.31 -3.76 118.68 114.98 2bck s LEU 64 Ca -0.04 -0.61 -0.02 0.00 0.02 0.00 0.00 54.13 53.48 2bck s LEU 64 Cb -0.05 -0.11 -0.00 0.00 0.02 0.00 0.00 46.19 46.05 2bck s LEU 64 CO -0.05 -0.26 -0.11 -0.22 0.02 0.00 0.00 176.35 175.73 2bck s LEU 65 N -1.78 2.62 -0.21 1.79 2.96 -1.26 -2.10 118.68 120.70 2bck s LEU 65 Ca -0.08 -0.46 -0.06 0.00 -0.22 0.00 0.00 54.13 53.32 2bck s LEU 65 Cb -0.08 -1.63 -0.03 0.00 0.50 0.00 0.00 46.19 44.95 2bck s LEU 65 CO -0.01 0.02 0.03 -0.31 -1.32 0.00 0.00 176.35 174.76 2bck s TYR 66 N 1.19 3.09 0.09 5.38 1.51 0.19 -1.08 117.35 127.72 2bck s TYR 66 Ca 0.02 -0.33 0.00 0.00 -1.01 0.00 0.00 57.07 55.75 2bck s TYR 66 Cb -0.14 -2.11 -0.04 0.00 -0.11 0.00 0.00 41.96 39.55 2bck s TYR 66 CO -0.04 -0.18 -0.03 1.52 -1.11 0.00 0.00 175.55 175.71 2bck s TYR 67 N 1.00 0.74 -0.22 2.71 1.13 -0.56 0.14 117.35 122.28 2bck s TYR 67 Ca 0.03 -1.04 -0.26 0.00 -1.41 0.00 0.00 57.07 54.39 2bck s TYR 67 Cb -0.14 -0.47 0.07 0.00 -1.10 0.00 0.00 41.96 40.32 2bck s TYR 67 CO 0.02 -0.31 0.70 -0.08 -2.51 0.00 0.00 175.55 173.37 2bck s THR 68 N -3.82 0.00 0.31 -3.49 -1.32 -0.64 -1.74 115.64 104.94 2bck s THR 68 Ca 0.12 -0.00 -0.26 0.00 -1.21 0.00 0.00 61.69 60.34 2bck s THR 68 Cb 0.07 -0.99 -0.10 0.00 -1.51 0.00 0.00 72.50 69.97 2bck s THR 68 CO -0.06 -0.00 0.93 -0.70 -2.21 0.00 0.00 174.62 172.58 2bck s GLU 69 N 0.05 4.60 0.34 7.08 2.12 -1.26 -0.52 118.70 131.11 2bck s GLU 69 Ca -0.02 1.32 -0.18 0.00 0.36 0.00 0.00 54.97 56.45 2bck s GLU 69 Cb -0.04 -2.86 0.05 0.00 0.26 0.00 0.00 34.13 31.54 2bck s GLU 69 CO 0.03 0.31 0.79 -0.59 -0.54 0.00 0.00 175.26 175.27 2bck s PHE 70 N -1.56 0.04 -0.15 5.30 -0.71 -0.63 -4.89 117.98 115.38 2bck s PHE 70 Ca 0.49 -0.64 0.00 0.00 -1.04 0.00 0.00 56.93 55.74 2bck s PHE 70 Cb -0.19 0.80 0.03 0.00 -1.21 0.00 0.00 43.02 42.44 2bck s PHE 70 CO 0.24 -1.43 -0.11 0.99 -1.34 0.00 0.00 175.22 173.58 2bck s THR 71 N -2.70 1.36 0.52 -4.49 2.01 -1.26 -1.19 115.64 109.88 2bck s THR 71 Ca 0.15 -0.58 -0.19 0.00 0.31 0.00 0.00 61.69 61.39 2bck s THR 71 Cb -0.05 -1.35 -0.07 0.00 0.01 0.00 0.00 72.50 71.04 2bck s THR 71 CO 0.10 0.35 1.03 -2.16 -0.69 0.00 0.00 174.62 173.25 2bck s PRO 72 N 1.56 3.70 0.02 4.92 0.05 -1.26 -4.86 135.00 139.14 2bck s PRO 72 Ca 0.04 1.25 -0.05 0.00 0.05 0.00 0.00 61.00 62.29 2bck s PRO 72 Cb -0.13 -2.09 -0.01 0.00 0.05 0.00 0.00 34.50 32.32 2bck s PRO 72 CO -0.09 -0.50 0.09 0.95 0.05 0.00 0.00 177.00 177.49 2bck s THR 73 N -2.21 0.11 0.42 1.26 -4.23 -1.26 -1.82 115.64 107.91 2bck s THR 73 Ca 0.65 -0.91 0.22 0.00 -1.18 0.00 0.00 61.69 60.47 2bck s THR 73 Cb -0.15 -0.61 0.42 0.00 1.34 0.00 0.00 72.50 73.51 2bck s THR 73 CO 0.26 -0.50 1.75 1.05 -0.54 0.00 0.00 174.62 176.64 2bck h GLU 74 N 4.07 0.29 0.00 3.99 4.11 -1.98 -3.19 114.58 121.87 2bck h GLU 74 Ca -0.32 -0.02 -0.30 0.00 0.07 0.00 0.00 59.36 58.80 2bck h GLU 74 Cb 1.19 -0.07 -0.04 0.00 0.50 0.00 0.00 28.75 30.33 2bck h GLU 74 CO 0.45 0.19 -1.69 1.63 0.07 0.00 0.00 179.01 179.66 2bck n LYS 75 N -4.58 0.57 -1.66 1.06 5.02 -1.26 -4.99 118.16 112.32 2bck n LYS 75 Ca 0.27 0.45 -0.45 0.00 -2.02 0.00 0.00 58.31 56.55 2bck n LYS 75 Cb 1.01 -1.64 -0.03 0.00 -0.02 0.00 0.00 35.03 34.35 2bck n LYS 75 CO 0.00 0.00 0.00 -0.25 -0.52 0.00 0.00 177.40 176.63 2bck n ASP 76 N -4.38 2.52 -4.28 4.39 8.00 -1.21 -5.01 116.55 116.59 2bck n ASP 76 Ca -0.38 1.14 -0.31 0.00 0.71 0.00 0.00 54.79 55.95 2bck n ASP 76 Cb 0.73 -1.40 -0.16 0.00 -0.02 0.00 0.00 41.12 40.27 2bck n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 2bck s GLU 77 N -0.46 2.42 0.14 -1.24 2.02 -1.26 -4.66 118.70 115.66 2bck s GLU 77 Ca 0.68 -0.91 0.11 0.00 0.02 0.00 0.00 54.97 54.87 2bck s GLU 77 Cb -0.68 -2.12 -0.04 0.00 0.10 0.00 0.00 34.13 31.39 2bck s GLU 77 CO 0.51 0.43 -0.26 0.71 0.02 0.00 0.00 175.26 176.67 2bck s TYR 78 N -0.29 2.28 0.31 1.61 1.51 -1.26 0.69 117.35 122.20 2bck s TYR 78 Ca 0.00 -0.38 -0.03 0.00 -1.01 0.00 0.00 57.07 55.65 2bck s TYR 78 Cb -0.13 -1.21 -0.01 0.00 -0.11 0.00 0.00 41.96 40.50 2bck s TYR 78 CO 0.02 0.36 0.42 0.00 -1.11 0.00 0.00 175.55 175.24 2bck s ALA 79 N -1.19 0.73 -0.04 3.71 0.00 -0.00 -0.63 121.76 124.34 2bck s ALA 79 Ca 0.15 -1.47 0.03 0.00 0.00 0.00 0.00 51.96 50.67 2bck s ALA 79 Cb -0.10 1.20 0.00 0.00 0.00 0.00 0.00 23.12 24.22 2bck s ALA 79 CO 0.07 -0.77 -0.14 0.00 0.00 0.00 0.00 175.76 174.92 2bck s ARG 81 N 0.21 1.88 -0.02 0.00 3.52 0.18 -1.69 118.95 123.03 2bck s ARG 81 Ca -0.06 -1.61 -0.07 0.00 -0.13 0.00 0.00 55.73 53.87 2bck s ARG 81 Cb -0.11 -3.07 -0.05 0.00 -1.56 0.00 0.00 34.95 30.16 2bck s ARG 81 CO 0.02 -0.76 0.24 0.08 -0.81 0.00 0.00 175.30 174.07 2bck s VAL 82 N 1.01 5.34 -0.02 7.11 1.01 0.09 -1.96 120.40 132.98 2bck s VAL 82 Ca 0.01 0.17 0.01 0.00 0.00 0.00 0.00 61.98 62.17 2bck s VAL 82 Cb -0.20 -3.54 0.01 0.00 0.00 0.00 0.00 36.38 32.65 2bck s VAL 82 CO -0.06 0.41 -0.05 0.21 0.00 0.00 0.00 175.10 175.61 2bck s ASN 83 N -1.59 0.75 0.05 3.32 3.04 -0.35 0.88 114.94 121.04 2bck s ASN 83 Ca 0.25 -0.11 -0.25 0.00 0.04 0.00 0.00 52.86 52.79 2bck s ASN 83 Cb -0.13 -0.25 0.06 0.00 -1.54 0.00 0.00 41.25 39.40 2bck s ASN 83 CO 0.14 0.00 0.60 -2.28 -3.04 0.00 0.00 177.10 172.52 2bck s HIS 84 N 0.43 -0.54 0.59 0.43 2.46 -1.26 -2.32 115.29 115.08 2bck s HIS 84 Ca -0.05 0.65 0.29 0.00 0.47 0.00 0.00 55.06 56.41 2bck s HIS 84 Cb -0.09 0.44 1.51 0.00 -0.13 0.00 0.00 32.58 34.31 2bck s HIS 84 CO -0.00 -0.70 1.93 -0.39 -2.47 0.00 0.00 174.74 173.11 2bck h VAL 85 N 2.60 0.36 -0.00 0.89 -1.51 -1.97 0.25 116.25 116.87 2bck h VAL 85 Ca -0.31 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.16 2bck h VAL 85 Cb 1.22 0.65 0.00 0.00 -2.13 0.00 0.00 31.29 31.03 2bck h VAL 85 CO 0.39 0.00 -0.04 0.35 -1.23 0.00 0.00 177.57 177.05 2bck n THR 86 N -3.68 0.00 -4.49 7.19 -2.24 -1.26 -4.81 114.28 104.99 2bck n THR 86 Ca 0.07 -0.01 -0.33 0.00 -2.27 0.00 0.00 64.05 61.50 2bck n THR 86 Cb 0.60 -0.38 -0.10 0.00 -2.10 0.00 0.00 70.33 68.34 2bck n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 2bck s LEU 87 N -2.56 3.29 0.28 3.22 1.43 0.87 -4.98 118.68 120.23 2bck s LEU 87 Ca 0.28 -0.03 0.12 0.00 -1.03 0.00 0.00 54.13 53.47 2bck s LEU 87 Cb 0.20 -1.79 0.37 0.00 0.03 0.00 0.00 46.19 45.00 2bck s LEU 87 CO 0.47 0.33 1.61 0.77 0.23 0.00 0.00 176.35 179.76 2bck h SER 88 N 4.90 0.00 -4.50 2.29 4.64 -1.87 -3.44 113.55 115.57 2bck h SER 88 Ca -0.49 0.00 0.04 0.00 -0.47 0.00 0.00 61.79 60.87 2bck h SER 88 Cb 1.17 0.00 -0.20 0.00 -0.31 0.00 0.00 62.40 63.06 2bck h SER 88 CO 0.54 0.60 0.42 0.00 -0.87 0.00 0.00 176.83 177.51 2bck s GLN 89 N -3.55 0.80 0.10 4.77 1.03 -1.26 -5.14 119.66 116.40 2bck s GLN 89 Ca -0.01 0.09 -0.24 0.00 0.04 0.00 0.00 55.36 55.24 2bck s GLN 89 Cb 0.12 0.37 -0.14 0.00 0.03 0.00 0.00 33.01 33.40 2bck s GLN 89 CO 0.75 -0.27 0.53 -2.30 -2.54 0.00 0.00 175.29 171.46 2bck n PRO 90 N 0.59 0.00 -3.93 9.60 -0.02 -1.26 -4.92 135.00 135.06 2bck n PRO 90 Ca -0.13 0.00 -0.35 0.00 -2.02 0.00 0.00 63.50 61.00 2bck n PRO 90 Cb 0.59 -0.88 -0.08 0.00 -0.02 0.00 0.00 33.50 33.10 2bck n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 2bck s LYS 91 N -0.50 3.78 -0.19 -0.52 2.47 0.25 -4.91 119.74 120.13 2bck s LYS 91 Ca 0.55 -0.25 0.01 0.00 -1.56 0.00 0.00 55.97 54.72 2bck s LYS 91 Cb -0.79 -3.22 0.02 0.00 -1.46 0.00 0.00 37.83 32.38 2bck s LYS 91 CO 0.42 0.47 -0.18 0.42 0.16 0.00 0.00 175.35 176.65 2bck s ILE 92 N -0.17 2.18 -0.21 5.43 1.01 -1.26 -0.73 121.20 127.45 2bck s ILE 92 Ca 0.09 -0.97 -0.01 0.00 0.00 0.00 0.00 60.65 59.76 2bck s ILE 92 Cb -0.12 -1.96 0.01 0.00 0.01 0.00 0.00 42.46 40.41 2bck s ILE 92 CO 0.01 0.48 -0.11 -0.69 0.00 0.00 0.00 174.94 174.62 2bck s VAL 93 N 1.29 2.67 0.73 2.92 1.01 -0.68 -4.96 120.40 123.38 2bck s VAL 93 Ca 0.04 -0.84 -0.12 0.00 0.00 0.00 0.00 61.98 61.06 2bck s VAL 93 Cb -0.14 -2.23 0.04 0.00 0.00 0.00 0.00 36.38 34.05 2bck s VAL 93 CO -0.11 0.41 1.10 -0.54 0.00 0.00 0.00 175.10 175.95 2bck s LYS 94 N 1.35 2.45 -0.43 2.72 3.01 -1.26 -1.27 119.74 126.31 2bck s LYS 94 Ca 0.04 1.25 -0.19 0.00 -1.01 0.00 0.00 55.97 56.06 2bck s LYS 94 Cb -0.14 -1.92 0.02 0.00 -1.01 0.00 0.00 37.83 34.78 2bck s LYS 94 CO -0.08 -1.50 0.56 -0.46 0.51 0.00 0.00 175.35 174.38 2bck s TRP 95 N -2.69 3.11 -0.34 3.18 -0.00 0.20 -4.85 118.94 117.55 2bck s TRP 95 Ca 0.63 -0.20 -0.11 0.00 -0.00 0.00 0.00 56.10 56.42 2bck s TRP 95 Cb -0.18 -3.17 0.00 0.00 -0.00 0.00 0.00 33.47 30.12 2bck s TRP 95 CO 0.51 -0.81 0.19 0.34 -0.00 0.00 0.00 176.95 177.18 2bck s ASP 96 N 1.94 5.72 0.00 5.86 -1.08 -1.26 -4.72 116.67 123.13 2bck s ASP 96 Ca 0.18 -0.66 0.00 0.00 -0.52 0.00 0.00 52.55 51.55 2bck s ASP 96 Cb -0.15 -2.04 0.00 0.00 -1.46 0.00 0.00 42.92 39.27 2bck s ASP 96 CO 0.17 -0.27 0.32 -2.11 0.52 0.00 0.00 175.17 173.80 2bck n ARG 97 N 5.02 0.49 0.00 4.34 1.85 -1.26 -3.03 116.66 124.07 2bck n ARG 97 Ca -0.13 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.72 2bck n ARG 97 Cb 0.48 -1.16 0.00 0.00 -1.05 0.00 0.00 32.46 30.73 2bck n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 2bck n ASP 98 N 0.01 2.41 0.00 2.89 9.92 -1.26 -4.90 116.55 125.62 2bck n ASP 98 Ca 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.26 2bck n ASP 98 Cb 0.08 0.38 0.00 0.00 -0.64 0.00 0.00 41.12 40.94 2bck n ASP 98 CO 0.00 0.00 0.00 0.23 0.13 0.00 0.00 177.20 177.56