#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jj2 s GLN 2 N 0.00 3.20 -0.25 3.17 -1.52 -1.26 -1.18 119.66 121.82 1jj2 s GLN 2 Ca 0.00 -0.79 -0.15 0.00 -1.95 0.00 0.00 55.36 52.47 1jj2 s GLN 2 Cb 0.00 -2.79 0.07 0.00 -0.22 0.00 0.00 33.01 30.07 1jj2 s GLN 2 CO 0.00 0.47 0.61 1.41 -0.25 0.00 0.00 175.29 177.53 1jj2 s MET 3 N -3.47 0.64 0.34 2.91 -2.45 -0.09 -4.88 119.30 112.29 1jj2 s MET 3 Ca 0.33 1.06 -0.29 0.00 -1.25 0.00 0.00 55.69 55.55 1jj2 s MET 3 Cb -0.10 0.14 -0.11 0.00 1.25 0.00 0.00 34.83 36.01 1jj2 s MET 3 CO 0.27 -0.14 1.41 -1.25 1.05 0.00 0.00 175.02 176.35 1jj2 s PRO 4 N 1.36 4.23 0.28 4.11 0.04 -1.26 -0.24 135.00 143.52 1jj2 s PRO 4 Ca -0.08 2.39 0.01 0.00 0.04 0.00 0.00 61.00 63.36 1jj2 s PRO 4 Cb -0.06 -3.03 0.41 0.00 0.04 0.00 0.00 34.50 31.86 1jj2 s PRO 4 CO -0.15 -0.38 1.76 -0.09 0.04 0.00 0.00 177.00 178.19 1jj2 h ARG 5 N 3.48 0.62 -4.90 4.56 9.65 -1.83 -3.44 114.38 122.53 1jj2 h ARG 5 Ca -0.49 -0.19 -0.37 0.00 -1.10 0.00 0.00 59.98 57.83 1jj2 h ARG 5 Cb 1.23 -0.06 -0.24 0.00 -1.39 0.00 0.00 29.97 29.50 1jj2 h ARG 5 CO 0.67 0.72 -0.77 1.03 2.80 0.00 0.00 179.97 184.42 1jj2 s ARG 6 N -4.78 0.71 -0.09 0.20 0.52 -1.26 -0.24 118.95 114.02 1jj2 s ARG 6 Ca -0.08 -0.64 -0.30 0.00 -0.52 0.00 0.00 55.73 54.19 1jj2 s ARG 6 Cb 0.14 -0.65 0.12 0.00 0.52 0.00 0.00 34.95 35.09 1jj2 s ARG 6 CO 0.80 0.16 0.97 -0.59 0.02 0.00 0.00 175.30 176.65 1jj2 s PHE 7 N -0.86 -0.32 0.19 -0.53 -0.12 -0.86 -4.97 117.98 110.51 1jj2 s PHE 7 Ca -0.02 0.35 -0.29 0.00 -0.05 0.00 0.00 56.93 56.92 1jj2 s PHE 7 Cb -0.07 0.50 -0.08 0.00 -0.63 0.00 0.00 43.02 42.74 1jj2 s PHE 7 CO 0.01 -0.42 0.92 -0.80 -0.05 0.00 0.00 175.22 174.87 1jj2 s ASN 8 N -1.91 7.56 0.05 1.98 0.01 -1.26 -0.59 114.94 120.78 1jj2 s ASN 8 Ca 0.03 1.85 -0.28 0.00 -0.71 0.00 0.00 52.86 53.75 1jj2 s ASN 8 Cb -0.01 -2.58 0.10 0.00 0.41 0.00 0.00 41.25 39.17 1jj2 s ASN 8 CO -0.04 0.11 1.16 0.28 -1.51 0.00 0.00 177.10 177.09 1jj2 s THR 9 N -0.85 0.00 0.20 1.60 -1.32 -0.84 -4.93 115.64 109.50 1jj2 s THR 9 Ca 0.42 -0.40 -0.31 0.00 -1.21 0.00 0.00 61.69 60.19 1jj2 s THR 9 Cb -0.25 -2.01 -0.10 0.00 -1.51 0.00 0.00 72.50 68.63 1jj2 s THR 9 CO 0.30 0.00 1.47 -0.47 -2.21 0.00 0.00 174.62 173.71 1jj2 s TYR 10 N -2.76 3.07 -0.31 9.09 5.04 -1.26 -1.59 117.35 128.63 1jj2 s TYR 10 Ca 0.14 0.89 -0.06 0.00 -2.44 0.00 0.00 57.07 55.59 1jj2 s TYR 10 Cb 0.02 -3.83 0.02 0.00 0.35 0.00 0.00 41.96 38.52 1jj2 s TYR 10 CO -0.01 -2.85 0.08 0.00 -1.34 0.00 0.00 175.55 171.43 1jj2 n PRO 12 N 4.83 0.16 -0.08 0.00 -0.04 -1.26 0.32 135.00 138.94 1jj2 n PRO 12 Ca -0.14 0.53 -0.11 0.00 -0.04 0.00 0.00 63.50 63.75 1jj2 n PRO 12 Cb 0.47 -1.91 -0.05 0.00 -0.04 0.00 0.00 33.50 31.96 1jj2 n PRO 12 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 1jj2 n HIS 13 N -2.24 0.96 0.16 0.54 8.25 -1.26 -4.17 115.22 117.46 1jj2 n HIS 13 Ca 0.00 0.42 0.04 0.00 -0.26 0.00 0.00 57.72 57.92 1jj2 n HIS 13 Cb 0.13 -0.89 0.45 0.00 1.12 0.00 0.00 29.99 30.79 1jj2 n HIS 13 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1jj2 n ASN 15 N -4.32 -3.45 -3.57 0.00 2.85 0.15 -5.02 115.26 101.90 1jj2 n ASN 15 Ca -0.01 -0.14 -0.09 0.00 -0.11 0.00 0.00 54.58 54.22 1jj2 n ASN 15 Cb 0.24 -2.24 -0.04 0.00 1.24 0.00 0.00 39.78 38.97 1jj2 n ASN 15 CO 0.00 0.00 0.00 -1.83 -2.11 0.00 0.00 177.26 173.32 1jj2 s GLU 16 N -5.15 0.58 0.32 1.20 -1.05 -1.17 -4.97 118.70 108.46 1jj2 s GLU 16 Ca 0.15 0.06 -0.29 0.00 -0.15 0.00 0.00 54.97 54.74 1jj2 s GLU 16 Cb -0.07 0.27 -0.11 0.00 -0.44 0.00 0.00 34.13 33.78 1jj2 s GLU 16 CO 0.19 -0.20 1.57 -1.01 0.95 0.00 0.00 175.26 176.77 1jj2 s HIS 17 N -1.45 2.68 0.20 4.83 3.76 -1.26 -3.07 115.29 120.98 1jj2 s HIS 17 Ca 0.00 0.88 -0.21 0.00 -0.15 0.00 0.00 55.06 55.59 1jj2 s HIS 17 Cb -0.01 -4.07 0.05 0.00 1.11 0.00 0.00 32.58 29.66 1jj2 s HIS 17 CO -0.01 -3.47 0.61 -0.65 -0.85 0.00 0.00 174.74 170.37 1jj2 s GLN 18 N -1.00 1.43 0.06 1.40 -0.21 -0.62 -4.91 119.66 115.81 1jj2 s GLN 18 Ca 0.60 -0.69 -0.31 0.00 0.02 0.00 0.00 55.36 54.98 1jj2 s GLN 18 Cb -0.48 0.58 -0.07 0.00 1.00 0.00 0.00 33.01 34.04 1jj2 s GLN 18 CO 0.53 -0.63 1.46 -2.00 -2.12 0.00 0.00 175.29 172.53 1jj2 s GLU 19 N -3.82 4.27 0.25 2.91 2.12 -1.26 -1.98 118.70 121.18 1jj2 s GLU 19 Ca 0.05 2.10 0.09 0.00 0.36 0.00 0.00 54.97 57.57 1jj2 s GLU 19 Cb -0.02 -3.45 -0.04 0.00 0.26 0.00 0.00 34.13 30.87 1jj2 s GLU 19 CO -0.06 -0.56 -0.02 -1.01 -0.54 0.00 0.00 175.26 173.07 1jj2 s HIS 20 N 1.96 2.68 -0.08 5.30 3.76 0.24 0.11 115.29 129.27 1jj2 s HIS 20 Ca 0.66 -0.22 0.04 0.00 -0.15 0.00 0.00 55.06 55.40 1jj2 s HIS 20 Cb -0.36 -1.21 -0.01 0.00 1.11 0.00 0.00 32.58 32.11 1jj2 s HIS 20 CO 0.29 0.60 -0.22 -2.00 -0.85 0.00 0.00 174.74 172.57 1jj2 s GLU 21 N -3.50 2.87 -0.18 1.40 2.12 0.66 -2.03 118.70 120.06 1jj2 s GLU 21 Ca 0.30 -0.84 -0.09 0.00 0.36 0.00 0.00 54.97 54.70 1jj2 s GLU 21 Cb -0.07 -2.31 -0.05 0.00 0.26 0.00 0.00 34.13 31.96 1jj2 s GLU 21 CO 0.19 0.30 0.12 0.08 -0.54 0.00 0.00 175.26 175.41 1jj2 s VAL 22 N 0.06 5.31 0.00 3.70 1.01 0.67 -0.70 120.40 130.45 1jj2 s VAL 22 Ca -0.09 0.15 -0.02 0.00 0.00 0.00 0.00 61.98 62.02 1jj2 s VAL 22 Cb -0.15 -3.39 -0.01 0.00 0.00 0.00 0.00 36.38 32.83 1jj2 s VAL 22 CO 0.06 0.49 0.02 -0.70 0.00 0.00 0.00 175.10 174.97 1jj2 s GLU 23 N 0.00 0.24 0.08 2.72 2.12 -0.67 -4.89 118.70 118.30 1jj2 s GLU 23 Ca 0.09 -0.33 -0.30 0.00 0.36 0.00 0.00 54.97 54.78 1jj2 s GLU 23 Cb -0.11 0.09 -0.05 0.00 0.26 0.00 0.00 34.13 34.31 1jj2 s GLU 23 CO -0.00 -0.04 1.05 0.15 -0.54 0.00 0.00 175.26 175.88 1jj2 s LYS 24 N -0.91 4.57 -0.13 4.30 1.02 -1.26 -0.28 119.74 127.04 1jj2 s LYS 24 Ca -0.10 1.57 -0.29 0.00 0.02 0.00 0.00 55.97 57.18 1jj2 s LYS 24 Cb -0.06 -3.37 -0.06 0.00 -0.52 0.00 0.00 37.83 33.82 1jj2 s LYS 24 CO -0.00 -0.01 2.05 0.08 -0.92 0.00 0.00 175.35 176.55 1jj2 s VAL 25 N 0.52 3.10 0.05 3.17 1.01 -0.73 -4.88 120.40 122.64 1jj2 s VAL 25 Ca 0.52 0.11 -0.27 0.00 0.00 0.00 0.00 61.98 62.34 1jj2 s VAL 25 Cb -0.25 -3.11 -0.05 0.00 0.00 0.00 0.00 36.38 32.97 1jj2 s VAL 25 CO 0.30 -0.05 0.86 -0.13 0.00 0.00 0.00 175.10 176.08 1jj2 s ARG 26 N 5.50 4.57 0.36 2.72 0.52 -1.26 -5.00 118.95 126.35 1jj2 s ARG 26 Ca 0.92 1.24 -0.28 0.00 -0.52 0.00 0.00 55.73 57.09 1jj2 s ARG 26 Cb -0.35 -3.39 -0.11 0.00 0.52 0.00 0.00 34.95 31.62 1jj2 s ARG 26 CO 0.37 0.19 1.48 -1.12 0.02 0.00 0.00 175.30 176.23 1jj2 s SER 27 N 0.19 6.41 0.25 0.23 0.01 -1.26 -5.00 113.70 114.54 1jj2 s SER 27 Ca 0.43 2.99 -0.13 0.00 1.31 0.00 0.00 55.95 60.55 1jj2 s SER 27 Cb -0.21 -2.66 -0.08 0.00 0.21 0.00 0.00 66.02 63.28 1jj2 s SER 27 CO 0.26 -0.83 0.63 -0.83 0.41 0.00 0.00 173.24 172.88 1jj2 s GLY 28 N -0.10 2.35 0.25 3.44 0.00 -1.26 -5.05 107.32 106.95 1jj2 s GLY 28 Ca 0.54 -0.10 -0.29 0.00 0.00 0.00 0.00 44.72 44.86 1jj2 s GLY 28 CO 0.60 0.10 0.93 -1.60 0.00 0.00 0.00 173.10 173.13 1jj2 s ARG 29 N -2.70 4.80 0.42 2.90 3.52 -1.26 -5.04 118.95 121.58 1jj2 s ARG 29 Ca 0.48 1.45 -0.22 0.00 -0.13 0.00 0.00 55.73 57.31 1jj2 s ARG 29 Cb -0.12 -3.20 -0.10 0.00 -1.56 0.00 0.00 34.95 29.97 1jj2 s ARG 29 CO 0.19 0.48 0.96 -0.65 -0.81 0.00 0.00 175.30 175.48 1jj2 s GLN 30 N -1.33 4.24 0.07 5.12 -0.21 -1.26 -4.98 119.66 121.32 1jj2 s GLN 30 Ca 0.42 1.21 0.20 0.00 0.02 0.00 0.00 55.36 57.21 1jj2 s GLN 30 Cb -0.25 -2.30 -0.14 0.00 1.00 0.00 0.00 33.01 31.33 1jj2 s GLN 30 CO 0.30 -0.02 0.78 0.25 -2.12 0.00 0.00 175.29 174.48 1jj2 n THR 31 N -0.43 0.80 -1.18 -0.19 -2.24 -1.26 -4.97 114.28 104.81 1jj2 n THR 31 Ca 0.06 -0.62 -0.05 0.00 -2.27 0.00 0.00 64.05 61.17 1jj2 n THR 31 Cb 0.53 -0.45 -0.02 0.00 -2.10 0.00 0.00 70.33 68.29 1jj2 n THR 31 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1jj2 n GLY 32 N 1.33 0.75 0.02 3.38 0.00 -1.26 -4.90 105.19 104.51 1jj2 n GLY 32 Ca -0.07 -0.83 0.02 0.00 0.00 0.00 0.00 46.02 45.14 1jj2 n GLY 32 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1jj2 n MET 33 N -2.81 2.44 -1.54 1.61 2.81 -1.26 -4.81 117.12 113.57 1jj2 n MET 33 Ca -0.05 -1.64 -0.30 0.00 -1.81 0.00 0.00 57.70 53.90 1jj2 n MET 33 Cb 0.18 -1.06 0.09 0.00 -0.71 0.00 0.00 33.22 31.72 1jj2 n MET 33 CO 0.00 0.00 0.00 0.15 1.51 0.00 0.00 175.97 177.63 1jj2 s LYS 34 N -1.29 2.09 0.21 0.03 3.01 -1.26 -4.87 119.74 117.65 1jj2 s LYS 34 Ca 0.06 0.67 -0.09 0.00 -1.01 0.00 0.00 55.97 55.60 1jj2 s LYS 34 Cb 0.05 -1.92 0.25 0.00 -1.01 0.00 0.00 37.83 35.21 1jj2 s LYS 34 CO 0.01 -1.62 1.79 2.35 0.51 0.00 0.00 175.35 178.38 1jj2 h TRP 35 N -1.09 0.62 -0.64 3.18 7.01 -1.99 -1.33 115.95 121.70 1jj2 h TRP 35 Ca -0.47 0.03 0.03 0.00 2.11 0.00 0.00 58.89 60.59 1jj2 h TRP 35 Cb 1.27 -0.18 -0.04 0.00 -2.10 0.00 0.00 29.16 28.11 1jj2 h TRP 35 CO 0.47 0.27 0.42 0.97 -2.79 0.00 0.00 178.44 177.79 1jj2 h ILE 36 N 0.62 1.09 -0.66 2.65 6.09 -1.99 0.13 117.51 125.43 1jj2 h ILE 36 Ca 0.30 -0.26 -0.07 0.00 -1.37 0.00 0.00 64.86 63.46 1jj2 h ILE 36 Cb 0.24 0.26 -0.03 0.00 0.47 0.00 0.00 36.82 37.76 1jj2 h ILE 36 CO -0.21 0.14 0.14 0.44 -3.07 0.00 0.00 178.15 175.58 1jj2 h ASP 37 N 0.76 1.01 0.47 2.19 3.32 -1.59 -1.46 116.42 121.11 1jj2 h ASP 37 Ca 0.26 -0.22 -0.14 0.00 0.02 0.00 0.00 57.03 56.94 1jj2 h ASP 37 Cb 0.08 -0.27 -0.01 0.00 0.22 0.00 0.00 39.33 39.35 1jj2 h ASP 37 CO -0.07 0.98 -0.62 0.03 -1.72 0.00 0.00 179.24 177.84 1jj2 h ARG 38 N 1.00 0.15 -0.08 3.56 3.08 -0.86 -2.88 114.38 118.36 1jj2 h ARG 38 Ca 0.21 -0.11 -0.15 0.00 0.07 0.00 0.00 59.98 60.00 1jj2 h ARG 38 Cb 0.39 0.02 -0.01 0.00 0.08 0.00 0.00 29.97 30.44 1jj2 h ARG 38 CO 0.01 0.73 -0.61 0.37 -1.07 0.00 0.00 179.97 179.39 1jj2 h GLN 39 N 0.11 0.28 -0.06 0.04 4.15 -0.66 -0.78 115.11 118.18 1jj2 h GLN 39 Ca -0.01 -0.19 -0.00 0.00 0.77 0.00 0.00 58.65 59.22 1jj2 h GLN 39 Cb 1.12 0.03 -0.00 0.00 0.21 0.00 0.00 27.48 28.84 1jj2 h GLN 39 CO 0.09 0.80 0.02 -0.09 -1.93 0.00 0.00 178.83 177.72 1jj2 h ARG 40 N 0.20 0.09 0.03 1.69 2.43 -1.16 0.07 114.38 117.74 1jj2 h ARG 40 Ca -0.01 -0.02 -0.00 0.00 -0.81 0.00 0.00 59.98 59.14 1jj2 h ARG 40 Cb 1.12 -0.01 0.00 0.00 -0.42 0.00 0.00 29.97 30.66 1jj2 h ARG 40 CO 0.10 0.26 -0.02 0.93 -1.51 0.00 0.00 179.97 179.73 1jj2 h GLU 41 N -0.09 -0.04 0.22 0.20 5.08 -1.45 -2.34 114.58 116.15 1jj2 h GLU 41 Ca 0.02 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.39 1jj2 h GLU 41 Cb 0.20 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.44 1jj2 h GLU 41 CO -0.00 0.10 -0.23 -0.09 -1.00 0.00 0.00 179.01 177.79 1jj2 h ARG 42 N -0.18 -0.47 0.00 2.33 2.43 -1.09 -3.23 114.38 114.17 1jj2 h ARG 42 Ca -0.00 0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.20 1jj2 h ARG 42 Cb 0.16 0.11 0.00 0.00 -0.42 0.00 0.00 29.97 29.82 1jj2 h ARG 42 CO 0.01 -0.31 0.00 0.09 -1.51 0.00 0.00 179.97 178.24 1jj2 n ASN 43 N -5.35 0.00 -4.68 -3.80 4.13 0.01 -4.82 115.26 100.74 1jj2 n ASN 43 Ca -0.08 0.49 -0.41 0.00 1.68 0.00 0.00 54.58 56.26 1jj2 n ASN 43 Cb 0.26 -0.50 -0.04 0.00 -1.54 0.00 0.00 39.78 37.97 1jj2 n ASN 43 CO 0.00 0.00 0.00 -0.44 0.28 0.00 0.00 177.26 177.10 1jj2 s SER 44 N -2.99 7.01 0.00 6.41 0.01 -0.88 -4.95 113.70 118.30 1jj2 s SER 44 Ca 0.14 1.24 0.00 0.00 1.31 0.00 0.00 55.95 58.63 1jj2 s SER 44 Cb 0.18 -2.46 0.00 0.00 0.21 0.00 0.00 66.02 63.95 1jj2 s SER 44 CO 0.51 -0.35 0.00 0.61 0.41 0.00 0.00 173.24 174.42 1jj2 n GLY 45 N 3.34 5.12 3.75 3.44 0.00 -1.26 -4.99 105.19 114.59 1jj2 n GLY 45 Ca 0.04 -0.67 -0.40 0.00 0.00 0.00 0.00 46.02 44.98 1jj2 n GLY 45 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1jj2 s ILE 46 N 1.51 3.83 0.00 -0.61 1.01 -1.26 -4.83 121.20 120.85 1jj2 s ILE 46 Ca 0.00 1.77 0.00 0.00 0.00 0.00 0.00 60.65 62.42 1jj2 s ILE 46 Cb 0.00 -4.13 0.00 0.00 0.01 0.00 0.00 42.46 38.34 1jj2 s ILE 46 CO 0.00 0.39 0.00 0.61 0.00 0.00 0.00 174.94 175.94 1jj2 n GLY 47 N 1.52 -1.90 3.77 6.18 0.00 -1.26 -4.89 105.19 108.61 1jj2 n GLY 47 Ca -0.01 -1.46 -0.40 0.00 0.00 0.00 0.00 46.02 44.15 1jj2 n GLY 47 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1jj2 s ASN 48 N -4.00 6.02 -0.43 1.61 2.47 -1.26 -4.94 114.94 114.42 1jj2 s ASN 48 Ca 0.00 2.99 0.05 0.00 0.42 0.00 0.00 52.86 56.31 1jj2 s ASN 48 Cb 0.00 -2.66 0.66 0.00 -1.45 0.00 0.00 41.25 37.80 1jj2 s ASN 48 CO 0.00 -1.08 1.87 0.47 -3.72 0.00 0.00 177.10 174.64 1jj2 n ASP 49 N 0.03 3.64 0.00 -4.21 8.00 -1.26 -4.84 116.55 117.92 1jj2 n ASP 49 Ca 0.04 -3.62 0.00 0.00 0.71 0.00 0.00 54.79 51.92 1jj2 n ASP 49 Cb 0.41 -0.82 0.00 0.00 -0.02 0.00 0.00 41.12 40.69 1jj2 n ASP 49 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1jj2 n GLY 50 N -1.13 3.20 0.39 0.44 0.00 -1.26 -1.67 105.19 105.17 1jj2 n GLY 50 Ca 0.57 -0.11 0.20 0.00 0.00 0.00 0.00 46.02 46.68 1jj2 n GLY 50 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1jj2 h LYS 51 N 0.00 0.10 0.00 1.61 2.10 -2.00 -0.12 116.57 118.25 1jj2 h LYS 51 Ca 0.00 -0.01 0.00 0.00 -2.00 0.00 0.00 60.65 58.64 1jj2 h LYS 51 Cb 0.00 -0.02 0.00 0.00 -0.90 0.00 0.00 32.23 31.31 1jj2 h LYS 51 CO 0.00 0.06 0.00 1.19 -2.00 0.00 0.00 179.45 178.70 1jj2 n PHE 52 N -4.39 0.00 0.67 0.07 3.01 -0.67 -2.56 117.46 113.60 1jj2 n PHE 52 Ca 0.12 0.00 0.11 0.00 1.01 0.00 0.00 57.45 58.69 1jj2 n PHE 52 Cb 0.64 0.00 0.13 0.00 -0.01 0.00 0.00 39.48 40.24 1jj2 n PHE 52 CO 0.00 0.00 0.00 0.43 1.01 0.00 0.00 176.76 178.20 1jj2 n SER 53 N -0.87 3.02 -4.87 4.37 7.64 -0.06 -4.89 113.62 117.96 1jj2 n SER 53 Ca 0.16 -1.93 -0.31 0.00 1.01 0.00 0.00 58.87 57.80 1jj2 n SER 53 Cb 0.07 -0.09 0.00 0.00 -1.01 0.00 0.00 64.21 63.19 1jj2 n SER 53 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 1jj2 s LYS 54 N -1.67 3.65 0.06 1.43 1.02 -1.06 -5.01 119.74 118.15 1jj2 s LYS 54 Ca 0.29 0.69 0.05 0.00 0.02 0.00 0.00 55.97 57.03 1jj2 s LYS 54 Cb 0.19 -2.14 -0.03 0.00 -0.52 0.00 0.00 37.83 35.34 1jj2 s LYS 54 CO 0.28 -0.46 -0.14 0.14 -0.92 0.00 0.00 175.35 174.25 1jj2 s VAL 55 N -3.02 1.07 -0.01 3.17 -7.23 -1.26 -5.08 120.40 108.04 1jj2 s VAL 55 Ca 0.54 -1.20 -0.00 0.00 -1.81 0.00 0.00 61.98 59.51 1jj2 s VAL 55 Cb -0.11 -1.02 -0.00 0.00 0.56 0.00 0.00 36.38 35.81 1jj2 s VAL 55 CO 0.49 -0.17 0.04 -2.65 -0.31 0.00 0.00 175.10 172.49 1jj2 n PRO 56 N 1.47 0.00 0.00 4.82 -0.02 -1.26 -4.93 135.00 135.08 1jj2 n PRO 56 Ca -0.20 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.28 1jj2 n PRO 56 Cb 0.54 -0.02 0.00 0.00 -0.02 0.00 0.00 33.50 34.00 1jj2 n PRO 56 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1jj2 n GLY 57 N 0.09 -1.03 0.00 -1.23 0.00 -1.26 -5.00 105.19 96.76 1jj2 n GLY 57 Ca 0.01 0.22 0.00 0.00 0.00 0.00 0.00 46.02 46.25 1jj2 n GLY 57 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1jj2 n GLY 58 N -0.49 -0.57 2.88 -0.02 0.00 -1.26 -5.16 105.19 100.56 1jj2 n GLY 58 Ca 0.00 -0.71 -0.13 0.00 0.00 0.00 0.00 46.02 45.18 1jj2 n GLY 58 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1jj2 s ASP 59 N -4.00 0.10 0.35 1.61 1.01 -1.26 -5.14 116.67 109.34 1jj2 s ASP 59 Ca 0.00 -0.01 -0.18 0.00 0.71 0.00 0.00 52.55 53.06 1jj2 s ASP 59 Cb 0.00 -0.02 -0.10 0.00 1.01 0.00 0.00 42.92 43.82 1jj2 s ASP 59 CO 0.00 0.00 0.83 -0.75 0.21 0.00 0.00 175.17 175.46 1jj2 s LYS 60 N 0.04 4.15 0.42 8.23 2.47 -1.26 -4.97 119.74 128.82 1jj2 s LYS 60 Ca -0.00 0.90 0.15 0.00 -1.56 0.00 0.00 55.97 55.46 1jj2 s LYS 60 Cb -0.01 -2.40 1.03 0.00 -1.46 0.00 0.00 37.83 34.99 1jj2 s LYS 60 CO -0.00 0.12 1.89 -1.00 0.16 0.00 0.00 175.35 176.52 1jj2 h PRO 61 N 2.30 0.43 -3.55 4.03 0.13 -2.06 -3.41 132.00 129.87 1jj2 h PRO 61 Ca -0.48 -0.03 -0.24 0.00 -0.87 0.00 0.00 66.00 64.38 1jj2 h PRO 61 Cb 1.18 -0.10 -0.30 0.00 0.13 0.00 0.00 31.00 31.92 1jj2 h PRO 61 CO 0.64 0.29 -0.67 0.99 -0.23 0.00 0.00 178.00 179.01 1jj2 s THR 62 N -5.45 -0.02 0.35 1.56 2.01 -1.26 -5.03 115.64 107.80 1jj2 s THR 62 Ca -0.08 0.07 0.01 0.00 0.31 0.00 0.00 61.69 62.01 1jj2 s THR 62 Cb 0.22 -0.10 -0.03 0.00 0.01 0.00 0.00 72.50 72.60 1jj2 s THR 62 CO 0.77 0.03 0.54 -0.54 -0.69 0.00 0.00 174.62 174.73 1jj2 s LYS 63 N 0.42 3.41 0.51 4.92 -0.14 -1.26 -4.89 119.74 122.70 1jj2 s LYS 63 Ca -0.03 -0.44 -0.07 0.00 -1.36 0.00 0.00 55.97 54.07 1jj2 s LYS 63 Cb -0.05 -2.68 -0.04 0.00 -1.68 0.00 0.00 37.83 33.38 1jj2 s LYS 63 CO -0.01 0.12 0.84 0.15 -0.76 0.00 0.00 175.35 175.69 1jj2 s LYS 64 N -4.30 3.58 0.18 1.68 1.02 -1.26 -2.52 119.74 118.12 1jj2 s LYS 64 Ca 0.41 0.36 -0.32 0.00 0.02 0.00 0.00 55.97 56.44 1jj2 s LYS 64 Cb -0.10 -2.31 -0.11 0.00 -0.52 0.00 0.00 37.83 34.80 1jj2 s LYS 64 CO 0.35 -0.27 1.72 0.99 -0.92 0.00 0.00 175.35 177.21 1jj2 s THR 65 N -2.81 2.27 -0.58 2.17 2.01 0.55 -4.81 115.64 114.44 1jj2 s THR 65 Ca 0.50 0.12 0.04 0.00 0.31 0.00 0.00 61.69 62.65 1jj2 s THR 65 Cb -0.10 -3.07 0.15 0.00 0.01 0.00 0.00 72.50 69.48 1jj2 s THR 65 CO 0.46 0.01 0.35 -0.62 -0.69 0.00 0.00 174.62 174.12 1jj2 s ASP 66 N 1.53 4.37 0.27 3.53 2.15 -1.26 -4.04 116.67 123.22 1jj2 s ASP 66 Ca 0.75 -3.30 0.10 0.00 0.43 0.00 0.00 52.55 50.53 1jj2 s ASP 66 Cb -0.48 -1.56 -0.05 0.00 -0.30 0.00 0.00 42.92 40.54 1jj2 s ASP 66 CO 0.33 -0.18 -0.15 -0.76 -0.17 0.00 0.00 175.17 174.24 1jj2 s LEU 67 N -0.66 2.59 -0.09 -1.34 1.43 -1.26 -1.78 118.68 117.57 1jj2 s LEU 67 Ca 0.20 -1.08 0.04 0.00 -1.03 0.00 0.00 54.13 52.26 1jj2 s LEU 67 Cb -0.17 -0.91 -0.00 0.00 0.03 0.00 0.00 46.19 45.13 1jj2 s LEU 67 CO -0.07 -0.11 -0.24 -0.54 0.23 0.00 0.00 176.35 175.63 1jj2 s LYS 68 N -3.59 2.97 -0.32 1.70 1.02 0.61 -4.50 119.74 117.63 1jj2 s LYS 68 Ca 0.29 -0.87 -0.05 0.00 0.02 0.00 0.00 55.97 55.36 1jj2 s LYS 68 Cb -0.01 -2.29 0.04 0.00 -0.52 0.00 0.00 37.83 35.04 1jj2 s LYS 68 CO 0.13 0.22 0.06 0.71 -0.92 0.00 0.00 175.35 175.55 1jj2 s TYR 69 N 0.24 3.24 -0.25 3.18 1.51 -0.92 -1.66 117.35 122.69 1jj2 s TYR 69 Ca -0.16 -1.53 -0.09 0.00 -1.01 0.00 0.00 57.07 54.29 1jj2 s TYR 69 Cb -0.17 -2.21 -0.04 0.00 -0.11 0.00 0.00 41.96 39.43 1jj2 s TYR 69 CO 0.08 -0.74 0.12 1.03 -1.11 0.00 0.00 175.55 174.93 1jj2 s ARG 70 N 1.36 3.85 0.24 -0.62 0.52 0.12 -0.97 118.95 123.45 1jj2 s ARG 70 Ca -0.02 -0.38 -0.30 0.00 -0.52 0.00 0.00 55.73 54.50 1jj2 s ARG 70 Cb -0.19 -3.45 -0.10 0.00 0.52 0.00 0.00 34.95 31.73 1jj2 s ARG 70 CO 0.01 -0.09 1.52 0.00 0.02 0.00 0.00 175.30 176.77 1jj2 n GLY 72 N 2.68 -1.27 0.02 0.00 0.00 0.12 -2.27 105.19 104.46 1jj2 n GLY 72 Ca 0.09 -0.10 -0.02 0.00 0.00 0.00 0.00 46.02 46.00 1jj2 n GLY 72 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1jj2 n GLU 73 N -1.43 2.36 0.00 1.61 2.13 -1.26 -4.70 120.64 119.36 1jj2 n GLU 73 Ca 0.08 0.01 0.09 0.00 0.66 0.00 0.00 57.16 58.00 1jj2 n GLU 73 Cb 0.26 -1.07 -0.05 0.00 0.27 0.00 0.00 31.44 30.85 1jj2 n GLU 73 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1jj2 n GLY 75 N 1.37 0.41 3.76 0.00 0.00 -0.96 -4.98 105.19 104.79 1jj2 n GLY 75 Ca 0.06 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.69 1jj2 n GLY 75 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jj2 s LYS 76 N -0.59 4.36 0.35 1.61 1.02 -1.26 -4.66 119.74 120.57 1jj2 s LYS 76 Ca 0.00 0.81 0.04 0.00 0.02 0.00 0.00 55.97 56.84 1jj2 s LYS 76 Cb 0.00 -3.34 -0.01 0.00 -0.52 0.00 0.00 37.83 33.95 1jj2 s LYS 76 CO 0.00 0.35 0.51 0.00 -0.92 0.00 0.00 175.35 175.29 1jj2 s ALA 77 N -0.18 4.01 0.09 5.17 0.00 -1.26 -2.06 121.76 127.53 1jj2 s ALA 77 Ca 0.33 -1.26 -0.03 0.00 0.00 0.00 0.00 51.96 50.99 1jj2 s ALA 77 Cb -0.19 -1.85 -0.03 0.00 0.00 0.00 0.00 23.12 21.06 1jj2 s ALA 77 CO 0.19 -0.07 0.06 -3.38 0.00 0.00 0.00 175.76 172.56 1jj2 s HIS 78 N -2.25 0.54 0.16 0.00 -3.43 -0.14 -4.97 115.29 105.20 1jj2 s HIS 78 Ca 0.43 -1.00 0.07 0.00 -0.80 0.00 0.00 55.06 53.76 1jj2 s HIS 78 Cb -0.10 -0.32 -0.04 0.00 -1.43 0.00 0.00 32.58 30.69 1jj2 s HIS 78 CO 0.33 -0.48 0.01 -0.51 -2.00 0.00 0.00 174.74 172.08 1jj2 s LEU 79 N -2.95 3.36 0.22 5.38 1.43 -1.26 -2.15 118.68 122.71 1jj2 s LEU 79 Ca 0.12 -0.35 0.03 0.00 -1.03 0.00 0.00 54.13 52.90 1jj2 s LEU 79 Cb 0.07 -2.03 -0.05 0.00 0.03 0.00 0.00 46.19 44.21 1jj2 s LEU 79 CO -0.06 0.10 0.02 -0.13 0.23 0.00 0.00 176.35 176.51 1jj2 s ARG 80 N -2.84 1.30 0.54 1.70 0.52 -1.26 -5.04 118.95 113.86 1jj2 s ARG 80 Ca 0.27 -1.66 -0.22 0.00 -0.52 0.00 0.00 55.73 53.61 1jj2 s ARG 80 Cb -0.10 -0.47 -0.05 0.00 0.52 0.00 0.00 34.95 34.85 1jj2 s ARG 80 CO 0.19 -0.14 1.33 -1.21 0.02 0.00 0.00 175.30 175.48 1jj2 s GLU 81 N -3.91 3.17 0.42 3.54 2.02 -1.26 -4.87 118.70 117.82 1jj2 s GLU 81 Ca 0.29 2.16 0.08 0.00 0.02 0.00 0.00 54.97 57.52 1jj2 s GLU 81 Cb 0.06 -2.24 -0.00 0.00 0.10 0.00 0.00 34.13 32.05 1jj2 s GLU 81 CO 0.08 -1.14 0.50 0.20 0.02 0.00 0.00 175.26 174.92 1jj2 s GLY 82 N -1.05 2.02 0.04 -1.39 0.00 -1.26 -4.97 107.32 100.72 1jj2 s GLY 82 Ca 0.72 -1.76 0.02 0.00 0.00 0.00 0.00 44.72 43.69 1jj2 s GLY 82 CO 0.45 -1.58 -0.07 0.66 0.00 0.00 0.00 173.10 172.57 1jj2 s TRP 83 N -2.41 0.61 0.16 1.90 -2.14 -1.26 -4.70 118.94 111.10 1jj2 s TRP 83 Ca 0.52 -0.57 -0.31 0.00 2.66 0.00 0.00 56.10 58.39 1jj2 s TRP 83 Cb -0.07 -0.37 -0.11 0.00 -3.10 0.00 0.00 33.47 29.82 1jj2 s TRP 83 CO 0.31 -0.12 1.73 1.03 -2.66 0.00 0.00 176.95 177.23 1jj2 s ARG 84 N -1.90 4.15 -0.19 3.25 0.52 -1.26 -0.33 118.95 123.19 1jj2 s ARG 84 Ca -0.08 2.54 -0.06 0.00 -0.52 0.00 0.00 55.73 57.61 1jj2 s ARG 84 Cb -0.08 -3.31 0.09 0.00 0.52 0.00 0.00 34.95 32.18 1jj2 s ARG 84 CO -0.01 -0.76 0.38 0.00 0.02 0.00 0.00 175.30 174.93 1jj2 s ALA 85 N 1.82 -1.01 0.39 2.13 0.00 -1.05 -4.91 121.76 119.14 1jj2 s ALA 85 Ca 0.76 1.28 0.08 0.00 0.00 0.00 0.00 51.96 54.08 1jj2 s ALA 85 Cb -0.47 -1.31 0.84 0.00 0.00 0.00 0.00 23.12 22.18 1jj2 s ALA 85 CO 0.33 -0.81 2.01 0.78 0.00 0.00 0.00 175.76 178.07 1jj2 h GLY 86 N 8.20 0.73 -4.67 0.00 0.00 -1.94 -3.41 103.07 101.97 1jj2 h GLY 86 Ca -0.16 -0.24 -0.10 0.00 0.00 0.00 0.00 47.33 46.82 1jj2 h GLY 86 CO 0.15 0.20 -0.15 -1.60 0.00 0.00 0.00 176.54 175.13 1jj2 s ARG 87 N -5.55 0.69 -0.15 4.80 3.52 -1.26 -4.95 118.95 116.04 1jj2 s ARG 87 Ca -0.09 0.20 -0.02 0.00 -0.13 0.00 0.00 55.73 55.69 1jj2 s ARG 87 Cb 0.19 0.32 0.05 0.00 -1.56 0.00 0.00 34.95 33.94 1jj2 s ARG 87 CO 0.75 -0.17 0.01 -1.17 -0.81 0.00 0.00 175.30 173.92 1jj2 s LEU 88 N -0.72 1.02 -0.06 -0.88 2.96 -1.26 0.13 118.68 119.86 1jj2 s LEU 88 Ca -0.08 -0.55 0.04 0.00 -0.22 0.00 0.00 54.13 53.32 1jj2 s LEU 88 Cb -0.03 -0.58 -0.02 0.00 0.50 0.00 0.00 46.19 46.06 1jj2 s LEU 88 CO 0.04 -0.25 -0.20 -1.61 -1.32 0.00 0.00 176.35 173.01 1jj2 s GLU 89 N 1.87 2.63 0.22 1.98 2.02 -0.33 -4.97 118.70 122.13 1jj2 s GLU 89 Ca 0.01 -0.81 -0.12 0.00 0.02 0.00 0.00 54.97 54.08 1jj2 s GLU 89 Cb -0.15 -2.29 -0.07 0.00 0.10 0.00 0.00 34.13 31.71 1jj2 s GLU 89 CO -0.07 0.45 0.57 -0.06 0.02 0.00 0.00 175.26 176.17 1jj2 s PHE 90 N -0.30 3.47 -0.47 1.61 0.40 -1.26 -0.91 117.98 120.52 1jj2 s PHE 90 Ca 0.01 0.97 -0.15 0.00 -0.60 0.00 0.00 56.93 57.16 1jj2 s PHE 90 Cb -0.13 -2.32 0.07 0.00 0.51 0.00 0.00 43.02 41.15 1jj2 s PHE 90 CO 0.03 0.29 0.39 -0.65 0.70 0.00 0.00 175.22 175.98 1jj2 s GLN 91 N -2.60 2.96 0.00 0.44 -0.21 0.66 -4.85 119.66 116.06 1jj2 s GLN 91 Ca 0.46 -1.36 0.00 0.00 0.02 0.00 0.00 55.36 54.48 1jj2 s GLN 91 Cb -0.12 -4.11 0.00 0.00 1.00 0.00 0.00 33.01 29.77 1jj2 s GLN 91 CO 0.20 -1.02 0.00 0.39 -2.12 0.00 0.00 175.29 172.74