#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jqa n GLY 2 N 0.00 0.38 0.02 3.03 0.00 -1.26 -5.07 105.19 102.30 2jqa n GLY 2 Ca 0.00 -0.88 -0.02 0.00 0.00 0.00 0.00 46.02 45.12 2jqa n GLY 2 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 2jqa n HIS 3 N -0.30 0.00 0.00 1.61 -0.00 -1.26 -5.08 115.22 110.19 2jqa n HIS 3 Ca 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.74 2jqa n HIS 3 Cb 0.18 -0.21 0.00 0.00 -0.00 0.00 0.00 29.99 29.96 2jqa n HIS 3 CO 0.00 0.00 0.00 -2.37 -0.00 0.00 0.00 176.34 173.97 2jqa n THR 4 N -2.19 0.00 -1.54 3.57 5.66 -1.26 -4.81 114.28 113.72 2jqa n THR 4 Ca -0.07 0.00 -0.47 0.00 -3.05 0.00 0.00 64.05 60.46 2jqa n THR 4 Cb 0.64 0.00 -0.05 0.00 -1.55 0.00 0.00 70.33 69.37 2jqa n THR 4 CO 0.00 0.00 0.00 0.23 -3.05 0.00 0.00 175.07 172.25 2jqa n MET 5 N 10.14 1.58 -2.76 1.09 0.00 -1.26 -4.95 117.12 120.96 2jqa n MET 5 Ca 0.00 0.45 -0.33 0.00 0.00 0.00 0.00 57.70 57.82 2jqa n MET 5 Cb 0.00 -2.82 -0.06 0.00 0.00 0.00 0.00 33.22 30.34 2jqa n MET 5 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 175.97 174.72 2jqa s PRO 6 N 6.05 4.18 0.67 0.03 0.04 -1.26 -5.09 135.00 139.62 2jqa s PRO 6 Ca 1.04 1.11 -0.05 0.00 0.04 0.00 0.00 61.00 63.14 2jqa s PRO 6 Cb -0.62 -2.17 0.06 0.00 0.04 0.00 0.00 34.50 31.81 2jqa s PRO 6 CO 0.43 -0.07 0.96 0.00 0.04 0.00 0.00 177.00 178.37 2jqa s ALA 7 N -2.23 3.32 -1.16 8.56 0.00 -1.26 -4.98 121.76 124.01 2jqa s ALA 7 Ca 0.62 -1.02 -0.15 0.00 0.00 0.00 0.00 51.96 51.41 2jqa s ALA 7 Cb -0.09 -2.48 -0.06 0.00 0.00 0.00 0.00 23.12 20.49 2jqa s ALA 7 CO 0.15 -1.19 2.21 0.72 0.00 0.00 0.00 175.76 177.66 2jqa n HIS 8 N -2.80 2.47 -2.58 0.00 8.25 -1.26 -3.46 115.22 115.84 2jqa n HIS 8 Ca 0.08 -2.44 -0.02 0.00 -0.26 0.00 0.00 57.72 55.09 2jqa n HIS 8 Cb 0.60 -2.12 -0.02 0.00 1.12 0.00 0.00 29.99 29.58 2jqa n HIS 8 CO 0.00 0.00 0.00 -2.37 0.64 0.00 0.00 176.34 174.61 2jqa n THR 9 N 5.05 0.00 -2.49 1.59 5.66 -1.26 -5.18 114.28 117.64 2jqa n THR 9 Ca 0.54 -0.26 -0.35 0.00 -3.05 0.00 0.00 64.05 60.92 2jqa n THR 9 Cb 0.33 0.51 -0.03 0.00 -1.55 0.00 0.00 70.33 69.59 2jqa n THR 9 CO 0.00 0.00 0.00 -2.16 -3.05 0.00 0.00 175.07 169.86 2jqa s PRO 10 N 0.00 3.91 -0.80 1.09 0.04 -1.23 -4.98 135.00 133.03 2jqa s PRO 10 Ca 0.00 1.48 -0.24 0.00 0.04 0.00 0.00 61.00 62.28 2jqa s PRO 10 Cb 0.01 -2.29 0.06 0.00 0.04 0.00 0.00 34.50 32.31 2jqa s PRO 10 CO -0.00 -0.36 1.22 -1.25 0.04 0.00 0.00 177.00 176.64 2jqa s PRO 11 N -2.90 3.30 -0.23 0.56 0.04 -1.26 -4.94 135.00 129.56 2jqa s PRO 11 Ca 0.64 -0.76 -0.15 0.00 0.04 0.00 0.00 61.00 60.77 2jqa s PRO 11 Cb -0.20 -4.53 0.07 0.00 0.04 0.00 0.00 34.50 29.87 2jqa s PRO 11 CO 0.25 -2.03 0.59 0.00 0.04 0.00 0.00 177.00 175.84 2jqa s ALA 12 N 4.79 -1.54 -0.09 8.56 0.00 -1.26 -5.10 121.76 127.12 2jqa s ALA 12 Ca 0.34 1.99 -0.16 0.00 0.00 0.00 0.00 51.96 54.12 2jqa s ALA 12 Cb -0.08 -1.18 -0.13 0.00 0.00 0.00 0.00 23.12 21.73 2jqa s ALA 12 CO 0.06 -0.32 0.56 1.96 0.00 0.00 0.00 175.76 178.01 2jqa h GLN 13 N 6.61 -0.11 -3.52 0.00 7.50 -2.06 -3.47 115.11 120.06 2jqa h GLN 13 Ca -0.32 0.01 -0.20 0.00 0.50 0.00 0.00 58.65 58.65 2jqa h GLN 13 Cb 1.20 0.02 -0.26 0.00 0.05 0.00 0.00 27.48 28.50 2jqa h GLN 13 CO 0.19 0.32 -0.60 0.99 -1.50 0.00 0.00 178.83 178.24 2jqa s THR 14 N -2.51 0.01 -0.69 -0.54 2.01 -1.26 -5.13 115.64 107.54 2jqa s THR 14 Ca -0.10 -0.12 0.05 0.00 0.31 0.00 0.00 61.69 61.83 2jqa s THR 14 Cb -0.01 -0.18 0.17 0.00 0.01 0.00 0.00 72.50 72.49 2jqa s THR 14 CO 0.37 -0.06 0.47 0.00 -0.69 0.00 0.00 174.62 174.70 2jqa s ALA 15 N -0.17 3.77 1.04 7.40 0.00 -1.26 -5.11 121.76 127.43 2jqa s ALA 15 Ca -0.02 -3.79 -0.15 0.00 0.00 0.00 0.00 51.96 48.00 2jqa s ALA 15 Cb -0.02 -2.17 0.21 0.00 0.00 0.00 0.00 23.12 21.14 2jqa s ALA 15 CO 0.00 -2.09 1.14 -1.25 0.00 0.00 0.00 175.76 173.56 2jqa s PRO 16 N -1.34 0.11 0.09 0.00 0.04 -1.26 -5.00 135.00 127.64 2jqa s PRO 16 Ca 0.24 0.13 -0.31 0.00 0.04 0.00 0.00 61.00 61.10 2jqa s PRO 16 Cb -0.07 -1.73 -0.07 0.00 0.04 0.00 0.00 34.50 32.67 2jqa s PRO 16 CO -0.15 -2.86 1.30 0.00 0.04 0.00 0.00 177.00 175.33 2jqa s ALA 17 N -3.20 3.50 1.10 8.56 0.00 -1.26 -5.02 121.76 125.45 2jqa s ALA 17 Ca 0.68 0.99 -0.14 0.00 0.00 0.00 0.00 51.96 53.49 2jqa s ALA 17 Cb -0.13 -3.49 0.24 0.00 0.00 0.00 0.00 23.12 19.74 2jqa s ALA 17 CO 0.55 -0.53 1.07 0.00 0.00 0.00 0.00 175.76 176.85 2jqa s ALA 18 N 1.09 0.33 -0.85 0.00 0.00 -1.26 -4.91 121.76 116.15 2jqa s ALA 18 Ca 0.62 -0.41 -0.25 0.00 0.00 0.00 0.00 51.96 51.92 2jqa s ALA 18 Cb -0.33 -3.11 -0.05 0.00 0.00 0.00 0.00 23.12 19.62 2jqa s ALA 18 CO 0.30 -3.36 1.96 -0.65 0.00 0.00 0.00 175.76 174.01 2jqa s GLN 19 N -4.87 2.51 0.00 0.00 -0.21 -1.26 -4.80 119.66 111.03 2jqa s GLN 19 Ca 0.67 -0.12 0.28 0.00 0.02 0.00 0.00 55.36 56.22 2jqa s GLN 19 Cb -0.19 -4.95 1.68 0.00 1.00 0.00 0.00 33.01 30.54 2jqa s GLN 19 CO 0.60 -3.35 2.07 1.63 -2.12 0.00 0.00 175.29 174.12 2jqa n LYS 20 N 8.90 0.99 -3.98 2.91 5.02 -1.26 -4.79 118.16 125.95 2jqa n LYS 20 Ca 0.38 0.00 -0.35 0.00 -2.02 0.00 0.00 58.31 56.32 2jqa n LYS 20 Cb 0.47 -1.44 -0.09 0.00 -0.02 0.00 0.00 35.03 33.96 2jqa n LYS 20 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2jqa s ALA 21 N -2.00 3.55 0.00 7.82 0.00 -1.26 -5.06 121.76 124.80 2jqa s ALA 21 Ca 0.42 -0.72 0.00 0.00 0.00 0.00 0.00 51.96 51.66 2jqa s ALA 21 Cb 0.19 -1.91 0.00 0.00 0.00 0.00 0.00 23.12 21.40 2jqa s ALA 21 CO 0.32 0.33 0.00 0.41 0.00 0.00 0.00 175.76 176.83 2jqa n GLY 22 N 2.99 -0.13 0.97 0.00 0.00 -1.26 -5.12 105.19 102.64 2jqa n GLY 22 Ca -0.18 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.84 2jqa n GLY 22 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2jqa n ALA 23 N -1.78 -2.58 -3.35 4.61 0.00 -1.26 -5.02 120.51 111.12 2jqa n ALA 23 Ca 0.00 0.21 -0.26 0.00 0.00 0.00 0.00 53.44 53.39 2jqa n ALA 23 Cb 0.00 -0.92 -0.08 0.00 0.00 0.00 0.00 19.45 18.45 2jqa n ALA 23 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 2jqa n GLN 24 N 0.30 1.20 -2.04 0.00 7.27 -1.26 -5.04 117.38 117.81 2jqa n GLN 24 Ca 0.00 -3.71 -0.42 0.00 0.07 0.00 0.00 57.00 52.93 2jqa n GLN 24 Cb 0.00 -1.67 0.00 0.00 2.41 0.00 0.00 30.24 30.98 2jqa n GLN 24 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 2jqa n ALA 25 N 1.57 4.87 -1.79 1.69 0.00 -1.26 -4.98 120.51 120.60 2jqa n ALA 25 Ca 0.25 -3.89 -0.35 0.00 0.00 0.00 0.00 53.44 49.45 2jqa n ALA 25 Cb 0.47 -3.54 -0.04 0.00 0.00 0.00 0.00 19.45 16.35 2jqa n ALA 25 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 2jqa s LEU 26 N 2.79 3.94 -1.07 0.00 2.01 -1.26 -4.95 118.68 120.14 2jqa s LEU 26 Ca 0.49 1.97 -0.20 0.00 0.01 0.00 0.00 54.13 56.40 2jqa s LEU 26 Cb 0.10 -4.44 -0.07 0.00 0.01 0.00 0.00 46.19 41.79 2jqa s LEU 26 CO -0.03 -0.69 1.98 -0.81 1.01 0.00 0.00 176.35 177.81 2jqa n PRO 27 N -0.67 2.03 -3.91 1.29 -0.04 -1.26 -4.82 135.00 127.62 2jqa n PRO 27 Ca 0.08 -2.29 -0.11 0.00 -0.04 0.00 0.00 63.50 61.14 2jqa n PRO 27 Cb 0.52 -3.21 -0.12 0.00 -0.04 0.00 0.00 33.50 30.64 2jqa n PRO 27 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 2jqa s VAL 28 N 5.53 0.05 0.05 0.52 1.01 -1.26 -3.77 120.40 122.53 2jqa s VAL 28 Ca 0.56 -0.38 0.01 0.00 0.00 0.00 0.00 61.98 62.17 2jqa s VAL 28 Cb 0.11 -0.15 -0.03 0.00 0.00 0.00 0.00 36.38 36.31 2jqa s VAL 28 CO 0.07 -0.21 -0.05 -0.89 0.00 0.00 0.00 175.10 174.01 2jqa s THR 29 N -0.62 0.42 -0.05 3.92 2.01 -0.75 -5.04 115.64 115.54 2jqa s THR 29 Ca -0.07 -1.46 -0.03 0.00 0.31 0.00 0.00 61.69 60.44 2jqa s THR 29 Cb -0.04 -1.05 0.02 0.00 0.01 0.00 0.00 72.50 71.43 2jqa s THR 29 CO -0.00 -0.69 0.11 -0.69 -0.69 0.00 0.00 174.62 172.66 2jqa s VAL 30 N -2.62 -0.01 -1.06 3.82 1.01 -1.26 -1.20 120.40 119.07 2jqa s VAL 30 Ca -0.01 0.05 0.09 0.00 0.00 0.00 0.00 61.98 62.11 2jqa s VAL 30 Cb -0.01 -0.18 0.09 0.00 0.00 0.00 0.00 36.38 36.28 2jqa s VAL 30 CO -0.04 0.02 1.28 0.00 0.00 0.00 0.00 175.10 176.36 2jqa n GLN 31 N 3.33 0.02 -0.70 2.72 -0.00 -1.19 -4.88 117.38 116.68 2jqa n GLN 31 Ca -0.16 0.32 0.00 0.00 -0.00 0.00 0.00 57.00 57.16 2jqa n GLN 31 Cb 0.57 -1.50 0.00 0.00 -0.00 0.00 0.00 30.24 29.31 2jqa n GLN 31 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 2jqa n GLY 32 N -0.54 0.57 2.42 2.61 0.00 -1.26 -4.32 105.19 104.67 2jqa n GLY 32 Ca 0.03 -0.70 -0.01 0.00 0.00 0.00 0.00 46.02 45.33 2jqa n GLY 32 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2jqa n ALA 33 N 0.11 -2.03 -2.56 4.61 0.00 -1.26 -3.92 120.51 115.47 2jqa n ALA 33 Ca 0.00 0.01 -0.43 0.00 0.00 0.00 0.00 53.44 53.02 2jqa n ALA 33 Cb 0.00 -1.23 -0.02 0.00 0.00 0.00 0.00 19.45 18.20 2jqa n ALA 33 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 2jqa s THR 34 N -3.03 4.24 0.26 0.00 -4.23 -1.21 -3.63 115.64 108.04 2jqa s THR 34 Ca 0.03 1.33 -0.23 0.00 -1.18 0.00 0.00 61.69 61.65 2jqa s THR 34 Cb -0.00 -4.45 -0.09 0.00 1.34 0.00 0.00 72.50 69.30 2jqa s THR 34 CO 0.44 -0.78 0.81 -0.69 -0.54 0.00 0.00 174.62 173.86 2jqa s VAL 35 N 4.36 4.41 -0.53 2.29 1.01 -0.50 -1.27 120.40 130.18 2jqa s VAL 35 Ca 0.50 1.53 -0.27 0.00 0.00 0.00 0.00 61.98 63.74 2jqa s VAL 35 Cb -0.10 -3.94 0.03 0.00 0.00 0.00 0.00 36.38 32.37 2jqa s VAL 35 CO 0.27 0.21 1.06 0.00 0.00 0.00 0.00 175.10 176.64 2jqa s ALA 36 N -1.53 3.11 0.85 5.51 0.00 -0.56 -1.33 121.76 127.82 2jqa s ALA 36 Ca 0.45 -0.86 -0.17 0.00 0.00 0.00 0.00 51.96 51.38 2jqa s ALA 36 Cb -0.18 -3.85 -0.11 0.00 0.00 0.00 0.00 23.12 18.97 2jqa s ALA 36 CO 0.23 -2.40 -0.35 0.00 0.00 0.00 0.00 175.76 173.24 2jqa n ALA 37 N 7.82 -4.15 -3.61 0.00 0.00 -1.17 -4.53 120.51 114.87 2jqa n ALA 37 Ca 0.07 -0.48 -0.12 0.00 0.00 0.00 0.00 53.44 52.91 2jqa n ALA 37 Cb 0.49 -1.36 -0.06 0.00 0.00 0.00 0.00 19.45 18.51 2jqa n ALA 37 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2jqa s VAL 38 N -2.04 0.00 0.72 0.00 0.11 -1.26 -3.84 120.40 114.09 2jqa s VAL 38 Ca 0.49 0.00 -0.11 0.00 -2.93 0.00 0.00 61.98 59.43 2jqa s VAL 38 Cb -0.27 -1.00 0.04 0.00 -1.53 0.00 0.00 36.38 33.61 2jqa s VAL 38 CO 0.74 0.00 1.09 -2.16 -3.33 0.00 0.00 175.10 171.44 2jqa s PRO 39 N -0.24 2.57 0.82 1.54 0.04 -1.26 -4.18 135.00 134.29 2jqa s PRO 39 Ca -0.01 0.25 -0.12 0.00 0.04 0.00 0.00 61.00 61.17 2jqa s PRO 39 Cb -0.03 -2.04 0.09 0.00 0.04 0.00 0.00 34.50 32.55 2jqa s PRO 39 CO -0.01 -1.16 1.15 -1.25 0.04 0.00 0.00 177.00 175.78 2jqa s PRO 40 N -5.36 1.65 0.00 0.56 0.04 -1.26 -3.32 135.00 127.31 2jqa s PRO 40 Ca 0.59 1.54 0.00 0.00 0.04 0.00 0.00 61.00 63.17 2jqa s PRO 40 Cb -0.11 -1.80 0.00 0.00 0.04 0.00 0.00 34.50 32.63 2jqa s PRO 40 CO 0.50 -2.16 0.00 0.45 0.04 0.00 0.00 177.00 175.83 2jqa n SER 41 N -3.58 0.00 -4.84 6.66 2.88 -1.26 -5.01 113.62 108.47 2jqa n SER 41 Ca 0.12 0.00 -0.37 0.00 -1.33 0.00 0.00 58.87 57.28 2jqa n SER 41 Cb 0.52 0.00 -0.06 0.00 -0.75 0.00 0.00 64.21 63.91 2jqa n SER 41 CO 0.00 0.00 0.00 -0.63 -1.23 0.00 0.00 175.04 173.18 2jqa s ILE 42 N -1.41 5.29 -0.15 2.46 -1.09 -1.21 -5.01 121.20 120.08 2jqa s ILE 42 Ca 0.00 0.50 0.17 0.00 -2.23 0.00 0.00 60.65 59.09 2jqa s ILE 42 Cb 0.00 -3.55 0.44 0.00 -1.58 0.00 0.00 42.46 37.76 2jqa s ILE 42 CO 0.00 0.57 1.19 -2.11 -1.23 0.00 0.00 174.94 173.36 2jqa n ARG 43 N 2.12 1.29 -3.77 2.79 1.85 -1.26 -4.76 116.66 114.92 2jqa n ARG 43 Ca -0.17 -2.97 -0.13 0.00 -1.00 0.00 0.00 57.85 53.59 2jqa n ARG 43 Cb 0.53 -1.12 -0.11 0.00 -1.05 0.00 0.00 32.46 30.71 2jqa n ARG 43 CO 0.00 0.00 0.00 -0.51 -0.01 0.00 0.00 177.63 177.11 2jqa s ASP 44 N -2.90 -0.31 0.27 2.89 1.11 -1.26 -0.10 116.67 116.37 2jqa s ASP 44 Ca 0.37 0.59 -0.12 0.00 0.18 0.00 0.00 52.55 53.57 2jqa s ASP 44 Cb 0.38 0.59 0.05 0.00 1.07 0.00 0.00 42.92 45.01 2jqa s ASP 44 CO -0.09 -0.11 0.63 1.07 1.18 0.00 0.00 175.17 177.86 2jqa n THR 45 N 3.00 0.00 -4.49 -1.27 5.66 -1.19 -5.01 114.28 110.98 2jqa n THR 45 Ca -0.14 -0.69 -0.25 0.00 -3.05 0.00 0.00 64.05 59.92 2jqa n THR 45 Cb 0.58 0.72 -0.10 0.00 -1.55 0.00 0.00 70.33 69.98 2jqa n THR 45 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 2jqa s ALA 46 N -1.81 2.91 0.10 1.79 0.00 -1.26 -0.10 121.76 123.38 2jqa s ALA 46 Ca 0.13 -2.00 0.07 0.00 0.00 0.00 0.00 51.96 50.17 2jqa s ALA 46 Cb -0.03 -0.17 -0.04 0.00 0.00 0.00 0.00 23.12 22.88 2jqa s ALA 46 CO 0.08 0.16 -0.11 0.00 0.00 0.00 0.00 175.76 175.89 2jqa s ALA 47 N -2.56 2.92 -0.09 0.00 0.00 -0.92 -1.49 121.76 119.62 2jqa s ALA 47 Ca 0.32 -1.25 0.03 0.00 0.00 0.00 0.00 51.96 51.06 2jqa s ALA 47 Cb -0.01 -0.87 -0.01 0.00 0.00 0.00 0.00 23.12 22.23 2jqa s ALA 47 CO 0.16 0.64 -0.20 0.71 0.00 0.00 0.00 175.76 177.07 2jqa s TYR 48 N -1.20 2.62 0.11 0.00 1.51 -0.40 -4.24 117.35 115.75 2jqa s TYR 48 Ca 0.21 -0.73 -0.01 0.00 -1.01 0.00 0.00 57.07 55.53 2jqa s TYR 48 Cb -0.11 -1.71 -0.04 0.00 -0.11 0.00 0.00 41.96 39.99 2jqa s TYR 48 CO 0.13 -0.23 0.01 -1.64 -1.11 0.00 0.00 175.55 172.71 2jqa s MET 49 N 0.08 0.83 -0.17 -0.62 -1.94 0.36 -3.28 119.30 114.56 2jqa s MET 49 Ca -0.09 -1.37 -0.30 0.00 -1.71 0.00 0.00 55.69 52.22 2jqa s MET 49 Cb -0.15 0.15 0.13 0.00 2.01 0.00 0.00 34.83 36.97 2jqa s MET 49 CO 0.06 -0.18 1.03 -0.08 -0.01 0.00 0.00 175.02 175.83 2jqa s THR 50 N -3.94 0.00 0.13 2.05 -1.32 -1.26 -0.53 115.64 110.78 2jqa s THR 50 Ca 0.18 0.00 0.11 0.00 -1.21 0.00 0.00 61.69 60.76 2jqa s THR 50 Cb 0.07 -1.00 -0.04 0.00 -1.51 0.00 0.00 72.50 70.02 2jqa s THR 50 CO -0.02 0.00 -0.26 -0.76 -2.21 0.00 0.00 174.62 171.36 2jqa s LEU 51 N -1.07 2.33 -0.17 9.08 1.02 -0.60 -3.15 118.68 126.12 2jqa s LEU 51 Ca -0.01 -0.76 -0.02 0.00 0.02 0.00 0.00 54.13 53.37 2jqa s LEU 51 Cb -0.01 -1.18 0.05 0.00 0.02 0.00 0.00 46.19 45.07 2jqa s LEU 51 CO 0.01 0.16 0.01 0.28 0.02 0.00 0.00 176.35 176.83 2jqa s THR 52 N -1.14 0.67 0.15 5.49 -1.32 -0.34 -4.44 115.64 114.72 2jqa s THR 52 Ca 0.14 -0.49 0.08 0.00 -1.21 0.00 0.00 61.69 60.20 2jqa s THR 52 Cb -0.10 -1.04 -0.04 0.00 -1.51 0.00 0.00 72.50 69.81 2jqa s THR 52 CO 0.06 -0.06 -0.08 0.20 -2.21 0.00 0.00 174.62 172.54 2jqa s ASN 53 N 1.81 4.41 0.00 8.08 -0.87 -1.26 -1.80 114.94 125.30 2jqa s ASN 53 Ca 0.00 -0.47 0.00 0.00 -1.57 0.00 0.00 52.86 50.82 2jqa s ASN 53 Cb -0.16 -0.82 0.00 0.00 -0.02 0.00 0.00 41.25 40.25 2jqa s ASN 53 CO -0.07 0.13 0.66 0.29 -2.57 0.00 0.00 177.10 175.54 2jqa n LYS 54 N 0.26 0.00 -4.07 -0.60 5.02 -1.25 -5.07 118.16 112.46 2jqa n LYS 54 Ca -0.12 -0.65 -0.11 0.00 -2.02 0.00 0.00 58.31 55.42 2jqa n LYS 54 Cb 0.54 -0.47 -0.07 0.00 -0.02 0.00 0.00 35.03 35.02 2jqa n LYS 54 CO 0.00 0.00 0.00 -1.12 -0.52 0.00 0.00 177.40 175.76 2jqa s SER 55 N -0.36 0.08 -0.97 4.39 0.01 -1.26 -5.08 113.70 110.52 2jqa s SER 55 Ca 0.00 -1.13 -0.16 0.00 1.31 0.00 0.00 55.95 55.97 2jqa s SER 55 Cb 0.00 0.53 -0.10 0.00 0.21 0.00 0.00 66.02 66.67 2jqa s SER 55 CO 0.00 -1.07 2.08 0.47 0.41 0.00 0.00 173.24 175.13 2jqa n ASP 56 N -0.45 3.63 -3.96 2.44 8.00 -1.26 -4.81 116.55 120.15 2jqa n ASP 56 Ca -0.00 -2.62 -0.30 0.00 0.71 0.00 0.00 54.79 52.58 2jqa n ASP 56 Cb 0.63 -1.23 -0.14 0.00 -0.02 0.00 0.00 41.12 40.36 2jqa n ASP 56 CO 0.00 0.00 0.00 -1.10 -0.39 0.00 0.00 177.20 175.71 2jqa s GLN 57 N 4.17 1.79 0.32 -1.24 -1.52 -1.26 -5.05 119.66 116.87 2jqa s GLN 57 Ca 0.52 -2.37 -0.23 0.00 -1.95 0.00 0.00 55.36 51.33 2jqa s GLN 57 Cb 0.14 -3.23 -0.10 0.00 -0.22 0.00 0.00 33.01 29.60 2jqa s GLN 57 CO 0.04 -1.06 0.89 -1.25 -0.25 0.00 0.00 175.29 173.66 2jqa s PRO 58 N 0.10 4.43 -0.05 2.91 0.04 -1.26 -4.69 135.00 136.48 2jqa s PRO 58 Ca 0.15 1.17 0.01 0.00 0.04 0.00 0.00 61.00 62.37 2jqa s PRO 58 Cb -0.24 -2.69 0.02 0.00 0.04 0.00 0.00 34.50 31.64 2jqa s PRO 58 CO -0.03 0.24 -0.05 0.42 0.04 0.00 0.00 177.00 177.63 2jqa s ILE 59 N -1.72 0.55 -0.67 0.56 1.01 -1.23 -4.98 121.20 114.72 2jqa s ILE 59 Ca 0.51 -0.13 0.03 0.00 0.00 0.00 0.00 60.65 61.06 2jqa s ILE 59 Cb -0.16 -0.58 0.17 0.00 0.01 0.00 0.00 42.46 41.89 2jqa s ILE 59 CO 0.21 0.23 0.47 -1.59 0.00 0.00 0.00 174.94 174.26 2jqa s LYS 60 N 0.96 2.47 0.39 2.79 -2.85 -1.26 -0.84 119.74 121.40 2jqa s LYS 60 Ca -0.10 -3.04 0.08 0.00 -1.00 0.00 0.00 55.97 51.91 2jqa s LYS 60 Cb -0.14 -3.52 -0.07 0.00 -2.06 0.00 0.00 37.83 32.04 2jqa s LYS 60 CO -0.00 -1.22 0.00 -0.51 0.10 0.00 0.00 175.35 173.72 2jqa s LEU 61 N -0.95 2.88 0.10 2.77 1.02 -0.76 -3.96 118.68 119.78 2jqa s LEU 61 Ca 0.22 -1.27 0.12 0.00 0.02 0.00 0.00 54.13 53.23 2jqa s LEU 61 Cb -0.13 -1.02 -0.14 0.00 0.02 0.00 0.00 46.19 44.92 2jqa s LEU 61 CO -0.10 -0.39 1.07 0.58 0.02 0.00 0.00 176.35 177.54 2jqa h VAL 62 N 1.79 1.06 0.00 -1.59 2.07 -1.22 -1.61 116.25 116.75 2jqa h VAL 62 Ca -0.43 -2.68 0.00 0.00 0.82 0.00 0.00 66.70 64.40 2jqa h VAL 62 Cb 1.24 2.48 0.00 0.00 -1.52 0.00 0.00 31.29 33.49 2jqa h VAL 62 CO 0.76 0.60 0.00 0.61 0.02 0.00 0.00 177.57 179.56 2jqa n GLY 63 N 1.38 0.15 3.02 2.17 0.00 -1.26 -3.42 105.19 107.23 2jqa n GLY 63 Ca -0.06 -1.42 -0.09 0.00 0.00 0.00 0.00 46.02 44.45 2jqa n GLY 63 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2jqa s ALA 64 N -2.00 0.32 0.28 4.61 0.00 -1.26 -4.53 121.76 119.18 2jqa s ALA 64 Ca 0.00 -0.77 -0.10 0.00 0.00 0.00 0.00 51.96 51.09 2jqa s ALA 64 Cb 0.00 0.15 -0.00 0.00 0.00 0.00 0.00 23.12 23.27 2jqa s ALA 64 CO 0.00 -0.18 0.48 0.00 0.00 0.00 0.00 175.76 176.06 2jqa s ALA 65 N -2.01 0.07 -0.26 0.00 0.00 -0.23 -5.01 121.76 114.32 2jqa s ALA 65 Ca -0.09 -1.09 -0.19 0.00 0.00 0.00 0.00 51.96 50.59 2jqa s ALA 65 Cb -0.06 1.09 0.07 0.00 0.00 0.00 0.00 23.12 24.22 2jqa s ALA 65 CO -0.03 -0.83 0.67 -0.08 0.00 0.00 0.00 175.76 175.49 2jqa s THR 66 N -3.67 -0.00 -1.94 0.00 -1.32 -1.26 -1.57 115.64 105.88 2jqa s THR 66 Ca 0.25 0.01 0.30 0.00 -1.21 0.00 0.00 61.69 61.03 2jqa s THR 66 Cb -0.00 -0.95 0.81 0.00 -1.51 0.00 0.00 72.50 70.85 2jqa s THR 66 CO 0.12 0.00 2.10 -0.81 -2.21 0.00 0.00 174.62 173.83 2jqa n PRO 67 N 3.50 0.88 0.23 7.08 -0.04 -1.26 -3.19 135.00 142.20 2jqa n PRO 67 Ca -0.17 0.00 0.12 0.00 -0.04 0.00 0.00 63.50 63.41 2jqa n PRO 67 Cb 0.57 -1.50 0.41 0.00 -0.04 0.00 0.00 33.50 32.94 2jqa n PRO 67 CO 0.00 0.00 0.00 -0.07 -0.04 0.00 0.00 175.50 175.39 2jqa h LEU 68 N 0.00 0.00 -9.55 1.53 4.07 -1.95 -3.42 115.31 105.99 2jqa h LEU 68 Ca 0.00 0.00 -0.52 0.00 0.08 0.00 0.00 57.88 57.44 2jqa h LEU 68 Cb 0.03 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 41.75 2jqa h LEU 68 CO 0.00 0.13 0.36 0.00 -1.08 0.00 0.00 178.44 177.86 2jqa s ALA 69 N -3.48 3.23 -0.18 1.53 0.00 -1.19 -3.46 121.76 118.21 2jqa s ALA 69 Ca 0.03 0.58 0.29 0.00 0.00 0.00 0.00 51.96 52.85 2jqa s ALA 69 Cb 0.08 -3.29 1.10 0.00 0.00 0.00 0.00 23.12 21.02 2jqa s ALA 69 CO 0.63 -0.06 1.85 1.15 0.00 0.00 0.00 175.76 179.33 2jqa h THR 70 N 4.14 0.00 -1.86 0.00 2.02 0.15 -3.37 112.91 113.98 2jqa h THR 70 Ca -0.43 -0.48 -0.25 0.00 0.77 0.00 0.00 66.41 66.02 2jqa h THR 70 Cb 1.21 1.41 -0.30 0.00 -1.74 0.00 0.00 68.15 68.73 2jqa h THR 70 CO 0.72 0.00 -0.58 -0.44 0.37 0.00 0.00 175.52 175.59 2jqa s SER 71 N -5.25 0.85 -0.09 4.18 0.01 -0.51 -4.99 113.70 107.89 2jqa s SER 71 Ca 0.03 -0.61 -0.30 0.00 1.31 0.00 0.00 55.95 56.39 2jqa s SER 71 Cb 0.09 0.88 -0.03 0.00 0.21 0.00 0.00 66.02 67.16 2jqa s SER 71 CO 0.52 -0.36 1.35 -2.16 0.41 0.00 0.00 173.24 173.00 2jqa s PRO 72 N 2.39 4.25 -0.16 12.44 0.04 -1.26 -2.64 135.00 150.06 2jqa s PRO 72 Ca 0.10 1.82 0.01 0.00 0.04 0.00 0.00 61.00 62.97 2jqa s PRO 72 Cb -0.13 -3.73 0.02 0.00 0.04 0.00 0.00 34.50 30.70 2jqa s PRO 72 CO -0.29 -0.66 -0.16 1.41 0.04 0.00 0.00 177.00 177.33 2jqa s MET 73 N 3.16 2.56 -0.12 4.56 1.75 -0.03 -5.01 119.30 126.17 2jqa s MET 73 Ca 0.60 -0.66 -0.01 0.00 -1.25 0.00 0.00 55.69 54.37 2jqa s MET 73 Cb -0.26 -2.27 0.04 0.00 2.84 0.00 0.00 34.83 35.17 2jqa s MET 73 CO 0.21 -0.22 -0.02 -0.51 -0.65 0.00 0.00 175.02 173.83 2jqa s LEU 74 N 1.39 1.05 0.11 4.11 1.02 -1.26 -0.66 118.68 124.43 2jqa s LEU 74 Ca 0.05 -0.39 -0.22 0.00 0.02 0.00 0.00 54.13 53.59 2jqa s LEU 74 Cb -0.13 -0.66 0.06 0.00 0.02 0.00 0.00 46.19 45.48 2jqa s LEU 74 CO -0.11 -0.19 0.54 -0.32 0.02 0.00 0.00 176.35 176.28 2jqa s MET 75 N 1.82 1.15 0.06 1.70 1.75 -0.49 -1.28 119.30 124.02 2jqa s MET 75 Ca 0.03 -0.42 -0.07 0.00 -1.25 0.00 0.00 55.69 53.99 2jqa s MET 75 Cb -0.14 0.52 -0.01 0.00 2.84 0.00 0.00 34.83 38.05 2jqa s MET 75 CO -0.07 -0.46 0.13 -0.08 -0.65 0.00 0.00 175.02 173.88 2jqa s THR 76 N -3.25 0.15 0.00 10.11 -1.32 -0.38 -0.47 115.64 120.49 2jqa s THR 76 Ca -0.01 -1.25 0.00 0.00 -1.21 0.00 0.00 61.69 59.22 2jqa s THR 76 Cb -0.00 -1.22 0.00 0.00 -1.51 0.00 0.00 72.50 69.77 2jqa s THR 76 CO -0.08 -0.69 0.00 0.35 -2.21 0.00 0.00 174.62 171.99 2jqa n THR 77 N 0.25 0.00 -3.01 5.08 -2.24 -1.22 -1.39 114.28 111.76 2jqa n THR 77 Ca -0.16 0.00 -0.33 0.00 -2.27 0.00 0.00 64.05 61.28 2jqa n THR 77 Cb 0.61 0.00 -0.06 0.00 -2.10 0.00 0.00 70.33 68.77 2jqa n THR 77 CO 0.00 0.00 0.00 0.42 -0.57 0.00 0.00 175.07 174.92 2jqa s THR 78 N 3.76 4.54 0.00 4.28 -4.23 -1.26 -2.03 115.64 120.70 2jqa s THR 78 Ca 0.00 1.22 0.00 0.00 -1.18 0.00 0.00 61.69 61.73 2jqa s THR 78 Cb 0.00 -3.67 0.00 0.00 1.34 0.00 0.00 72.50 70.17 2jqa s THR 78 CO 0.00 -0.16 0.00 1.57 -0.54 0.00 0.00 174.62 175.49 2jqa n HIS 79 N -0.25 0.00 -3.76 3.99 -0.00 -1.24 -4.73 115.22 109.22 2jqa n HIS 79 Ca 0.04 0.00 -0.03 0.00 -0.00 0.00 0.00 57.72 57.73 2jqa n HIS 79 Cb 0.53 0.00 -0.00 0.00 -0.00 0.00 0.00 29.99 30.52 2jqa n HIS 79 CO 0.00 0.00 0.00 0.43 -0.00 0.00 0.00 176.34 176.77 2jqa n SER 80 N 0.00 1.57 -3.30 0.26 7.64 0.33 -4.17 113.62 115.94 2jqa n SER 80 Ca 0.00 -1.21 -0.35 0.00 1.01 0.00 0.00 58.87 58.33 2jqa n SER 80 Cb 0.00 0.01 -0.03 0.00 -1.01 0.00 0.00 64.21 63.19 2jqa n SER 80 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2jqa n GLY 81 N 4.35 3.92 0.00 0.23 0.00 -1.20 -3.29 105.19 109.20 2jqa n GLY 81 Ca -0.01 -1.32 0.00 0.00 0.00 0.00 0.00 46.02 44.69 2jqa n GLY 81 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2jqa n GLY 82 N 3.67 1.39 3.51 -0.02 0.00 -1.26 -3.61 105.19 108.87 2jqa n GLY 82 Ca 0.68 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.60 2jqa n GLY 82 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 2jqa s MET 83 N -0.03 1.50 -0.13 1.61 0.00 -1.21 -5.15 119.30 115.89 2jqa s MET 83 Ca 0.00 -1.35 -0.30 0.00 0.00 0.00 0.00 55.69 54.04 2jqa s MET 83 Cb 0.00 0.43 0.11 0.00 0.00 0.00 0.00 34.83 35.37 2jqa s MET 83 CO 0.00 -0.60 0.89 0.00 0.00 0.00 0.00 175.02 175.31 2jqa s ALA 84 N -4.00 -1.88 0.00 4.11 0.00 -1.26 -0.52 121.76 118.21 2jqa s ALA 84 Ca 0.26 1.51 0.00 0.00 0.00 0.00 0.00 51.96 53.74 2jqa s ALA 84 Cb 0.01 -0.51 0.00 0.00 0.00 0.00 0.00 23.12 22.62 2jqa s ALA 84 CO 0.10 -0.33 0.00 0.41 0.00 0.00 0.00 175.76 175.94 2jqa n GLY 85 N 0.84 0.25 3.69 0.00 0.00 -1.09 -4.93 105.19 103.96 2jqa n GLY 85 Ca -0.13 0.45 -0.42 0.00 0.00 0.00 0.00 46.02 45.92 2jqa n GLY 85 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 2jqa s MET 86 N 0.00 4.15 0.10 1.61 1.75 -0.86 -4.75 119.30 121.30 2jqa s MET 86 Ca 0.00 2.53 -0.26 0.00 -1.25 0.00 0.00 55.69 56.70 2jqa s MET 86 Cb 0.00 -3.54 0.08 0.00 2.84 0.00 0.00 34.83 34.21 2jqa s MET 86 CO 0.00 -0.80 1.00 0.21 -0.65 0.00 0.00 175.02 174.78 2jqa s LYS 87 N 2.54 1.01 0.44 4.11 2.20 -0.49 -4.96 119.74 124.59 2jqa s LYS 87 Ca 0.78 -0.54 -0.21 0.00 -0.36 0.00 0.00 55.97 55.65 2jqa s LYS 87 Cb -0.45 0.36 -0.10 0.00 -1.51 0.00 0.00 37.83 36.13 2jqa s LYS 87 CO 0.35 -0.46 0.97 -1.64 -0.36 0.00 0.00 175.35 174.21 2jqa s MET 88 N -3.12 4.14 0.00 4.03 -1.94 -1.26 -1.24 119.30 119.90 2jqa s MET 88 Ca 0.11 1.16 0.00 0.00 -1.71 0.00 0.00 55.69 55.26 2jqa s MET 88 Cb -0.00 -2.16 0.00 0.00 2.01 0.00 0.00 34.83 34.67 2jqa s MET 88 CO -0.00 -0.12 0.00 0.28 -0.01 0.00 0.00 175.02 175.17 2jqa n VAL 89 N -0.73 -2.36 0.76 -6.03 0.31 -0.40 -4.89 118.33 104.99 2jqa n VAL 89 Ca 0.07 0.00 0.11 0.00 -0.01 0.00 0.00 64.34 64.51 2jqa n VAL 89 Cb 0.54 -3.13 0.29 0.00 -0.91 0.00 0.00 33.84 30.62 2jqa n VAL 89 CO 0.00 0.00 0.00 -0.81 -1.32 0.00 0.00 176.83 174.70 2jqa n PRO 90 N 0.06 2.09 -1.19 5.55 -0.04 -1.26 -4.63 135.00 135.58 2jqa n PRO 90 Ca 0.00 -1.65 0.16 0.00 -0.04 0.00 0.00 63.50 61.97 2jqa n PRO 90 Cb 0.00 -1.44 -0.04 0.00 -0.04 0.00 0.00 33.50 31.98 2jqa n PRO 90 CO 0.00 0.00 0.00 -2.67 -0.04 0.00 0.00 175.50 172.79 2jqa n TRP 91 N 0.87 -3.36 -2.28 0.54 2.14 -1.25 -4.85 117.44 109.25 2jqa n TRP 91 Ca 0.17 1.48 -0.05 0.00 2.07 0.00 0.00 57.50 61.18 2jqa n TRP 91 Cb 0.45 -2.74 0.02 0.00 -0.81 0.00 0.00 31.31 28.23 2jqa n TRP 91 CO 0.00 0.00 0.00 -0.11 2.07 0.00 0.00 177.69 179.65 2jqa n LEU 92 N 0.00 -1.15 -4.56 5.67 7.94 -0.62 -4.22 117.00 120.06 2jqa n LEU 92 Ca 0.01 -2.43 -0.42 0.00 -1.11 0.00 0.00 56.01 52.05 2jqa n LEU 92 Cb 0.54 0.06 -0.06 0.00 0.53 0.00 0.00 43.42 44.49 2jqa n LEU 92 CO 0.01 1.55 0.46 -0.89 -1.11 0.00 0.00 177.39 177.41 2jqa s THR 93 N 0.05 4.80 -0.20 1.96 2.01 -1.10 -1.83 115.64 121.34 2jqa s THR 93 Ca 0.04 0.58 -0.24 0.00 0.31 0.00 0.00 61.69 62.38 2jqa s THR 93 Cb 0.19 -4.16 -0.01 0.00 0.01 0.00 0.00 72.50 68.52 2jqa s THR 93 CO -0.05 -0.44 0.79 -0.51 -0.69 0.00 0.00 174.62 173.71 2jqa s ILE 94 N 2.91 4.90 -0.37 1.82 2.07 -0.02 -4.93 121.20 127.58 2jqa s ILE 94 Ca 0.27 1.52 -0.07 0.00 -1.41 0.00 0.00 60.65 60.96 2jqa s ILE 94 Cb -0.14 -4.09 -0.21 0.00 0.13 0.00 0.00 42.46 38.16 2jqa s ILE 94 CO 0.17 0.02 3.42 -0.81 -1.91 0.00 0.00 174.94 175.83 2jqa n PRO 95 N 5.40 2.41 0.00 3.50 -0.04 -1.26 -3.56 135.00 141.45 2jqa n PRO 95 Ca 0.03 -1.37 0.00 0.00 -0.04 0.00 0.00 63.50 62.13 2jqa n PRO 95 Cb 0.49 -2.18 0.00 0.00 -0.04 0.00 0.00 33.50 31.77 2jqa n PRO 95 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2jqa n ALA 96 N 2.59 0.00 0.78 0.55 0.00 -1.26 -3.44 120.51 119.72 2jqa n ALA 96 Ca 0.51 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.95 2jqa n ALA 96 Cb 0.75 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.20 2jqa n ALA 96 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.50 180.39 2jqa n ARG 97 N 0.00 0.78 -0.22 0.00 1.85 -1.26 -4.78 116.66 113.03 2jqa n ARG 97 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.85 2jqa n ARG 97 Cb 0.00 -1.35 0.00 0.00 -1.05 0.00 0.00 32.46 30.06 2jqa n ARG 97 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 2jqa n GLY 98 N 0.17 1.89 2.94 2.89 0.00 -1.22 -5.08 105.19 106.77 2jqa n GLY 98 Ca 0.00 -2.06 -0.15 0.00 0.00 0.00 0.00 46.02 43.82 2jqa n GLY 98 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 2jqa s THR 99 N 1.75 -0.33 -0.26 2.61 -1.32 -1.24 -4.83 115.64 112.03 2jqa s THR 99 Ca 0.00 0.31 -0.25 0.00 -1.21 0.00 0.00 61.69 60.53 2jqa s THR 99 Cb 0.00 -0.37 -0.00 0.00 -1.51 0.00 0.00 72.50 70.62 2jqa s THR 99 CO 0.00 0.13 0.87 -0.22 -2.21 0.00 0.00 174.62 173.19 2jqa s LEU 100 N 2.30 4.07 -0.05 9.08 1.98 -1.26 -3.25 118.68 131.55 2jqa s LEU 100 Ca 0.01 1.02 0.04 0.00 -2.89 0.00 0.00 54.13 52.32 2jqa s LEU 100 Cb -0.12 -3.25 -0.00 0.00 0.66 0.00 0.00 46.19 43.48 2jqa s LEU 100 CO -0.07 -0.58 -0.18 -0.89 -1.89 0.00 0.00 176.35 172.73 2jqa s THR 101 N 2.98 1.54 -0.49 3.68 2.01 -1.26 -1.56 115.64 122.54 2jqa s THR 101 Ca 0.36 -0.76 0.03 0.00 0.31 0.00 0.00 61.69 61.63 2jqa s THR 101 Cb -0.15 -1.33 0.15 0.00 0.01 0.00 0.00 72.50 71.19 2jqa s THR 101 CO 0.09 0.44 0.33 -0.76 -0.69 0.00 0.00 174.62 174.03 2jqa s LEU 102 N 0.13 2.70 0.00 4.42 2.01 0.31 -4.45 118.68 123.80 2jqa s LEU 102 Ca -0.07 -3.03 -0.04 0.00 0.01 0.00 0.00 54.13 51.00 2jqa s LEU 102 Cb -0.13 -0.95 0.02 0.00 0.01 0.00 0.00 46.19 45.14 2jqa s LEU 102 CO 0.03 -0.19 0.54 0.00 1.01 0.00 0.00 176.35 177.74 2jqa n GLN 103 N 2.98 0.78 -0.18 1.70 6.02 0.22 -0.48 117.38 128.42 2jqa n GLN 103 Ca 0.18 -2.67 0.00 0.00 -0.01 0.00 0.00 57.00 54.50 2jqa n GLN 103 Cb 0.39 2.69 0.00 0.00 1.02 0.00 0.00 30.24 34.34 2jqa n GLN 103 CO 0.00 0.00 0.00 -2.13 -1.01 0.00 0.00 177.06 173.92 2jqa n ARG 104 N -0.57 0.70 -0.00 -1.09 0.63 -1.26 -3.13 116.66 111.94 2jqa n ARG 104 Ca -0.01 0.00 0.01 0.00 -0.92 0.00 0.00 57.85 56.93 2jqa n ARG 104 Cb 0.58 -1.15 -0.01 0.00 0.45 0.00 0.00 32.46 32.33 2jqa n ARG 104 CO 0.00 0.00 0.00 -0.25 -2.51 0.00 0.00 177.63 174.87 2jqa n ASP 105 N 1.16 0.77 0.00 6.15 8.00 -1.26 -5.05 116.55 126.32 2jqa n ASP 105 Ca 0.00 -0.47 0.00 0.00 0.71 0.00 0.00 54.79 55.03 2jqa n ASP 105 Cb 0.35 1.02 0.00 0.00 -0.02 0.00 0.00 41.12 42.47 2jqa n ASP 105 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2jqa n GLY 106 N 1.25 -1.59 3.73 0.44 0.00 -1.19 -4.77 105.19 103.06 2jqa n GLY 106 Ca 0.00 0.55 -0.40 0.00 0.00 0.00 0.00 46.02 46.17 2jqa n GLY 106 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2jqa s ASP 107 N -2.50 7.05 0.06 1.61 1.11 -1.25 -3.40 116.67 119.35 2jqa s ASP 107 Ca 0.00 1.26 -0.24 0.00 0.18 0.00 0.00 52.55 53.76 2jqa s ASP 107 Cb 0.00 -2.43 0.06 0.00 1.07 0.00 0.00 42.92 41.62 2jqa s ASP 107 CO 0.00 -0.08 0.56 -1.38 1.18 0.00 0.00 175.17 175.45 2jqa s HIS 108 N 0.54 -0.48 -0.07 4.23 -3.43 0.38 0.73 115.29 117.19 2jqa s HIS 108 Ca 0.38 0.51 0.04 0.00 -0.80 0.00 0.00 55.06 55.20 2jqa s HIS 108 Cb -0.18 0.40 -0.00 0.00 -1.43 0.00 0.00 32.58 31.37 2jqa s HIS 108 CO 0.20 -0.69 -0.21 0.54 -2.00 0.00 0.00 174.74 172.57 2jqa s VAL 109 N -2.63 1.79 -0.09 -5.38 0.11 -1.26 -1.39 120.40 111.55 2jqa s VAL 109 Ca -0.04 -0.89 0.04 0.00 -2.93 0.00 0.00 61.98 58.16 2jqa s VAL 109 Cb -0.00 -1.54 -0.00 0.00 -1.53 0.00 0.00 36.38 33.30 2jqa s VAL 109 CO -0.03 0.50 -0.24 -0.32 -3.33 0.00 0.00 175.10 171.68 2jqa s MET 110 N 0.17 2.95 -0.92 1.54 1.75 0.16 -2.17 119.30 122.78 2jqa s MET 110 Ca -0.10 -0.89 -0.01 0.00 -1.25 0.00 0.00 55.69 53.44 2jqa s MET 110 Cb -0.15 -2.27 0.27 0.00 2.84 0.00 0.00 34.83 35.52 2jqa s MET 110 CO 0.05 0.22 1.07 1.28 -0.65 0.00 0.00 175.02 177.00 2jqa n LEU 111 N 3.40 5.06 -4.75 4.11 4.77 0.85 -0.85 117.00 129.59 2jqa n LEU 111 Ca -0.19 -5.25 -0.40 0.00 -0.03 0.00 0.00 56.01 50.14 2jqa n LEU 111 Cb 0.53 -1.08 -0.04 0.00 -2.33 0.00 0.00 43.42 40.50 2jqa n LEU 111 CO 0.27 1.74 0.77 -0.32 -1.33 0.00 0.00 177.39 178.52 2jqa s MET 112 N -2.24 4.67 -0.84 3.23 1.75 -1.08 -3.16 119.30 121.62 2jqa s MET 112 Ca 0.33 1.72 -0.02 0.00 -1.25 0.00 0.00 55.69 56.47 2jqa s MET 112 Cb 0.03 -3.23 0.00 0.00 2.84 0.00 0.00 34.83 34.47 2jqa s MET 112 CO -0.00 0.22 0.71 0.41 -0.65 0.00 0.00 175.02 175.71 2jqa n GLY 113 N 1.51 -0.08 3.35 2.11 0.00 -1.17 -1.43 105.19 109.47 2jqa n GLY 113 Ca -0.00 -0.08 -0.30 0.00 0.00 0.00 0.00 46.02 45.64 2jqa n GLY 113 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2jqa s LEU 114 N -5.02 -0.59 -0.21 0.99 2.96 0.86 -0.59 118.68 117.07 2jqa s LEU 114 Ca 0.13 1.04 -0.10 0.00 -0.22 0.00 0.00 54.13 54.97 2jqa s LEU 114 Cb -0.06 -2.59 -0.09 0.00 0.50 0.00 0.00 46.19 43.95 2jqa s LEU 114 CO 0.49 -5.07 -0.27 0.29 -1.32 0.00 0.00 176.35 170.47 2jqa n LYS 115 N -5.45 0.45 -3.71 1.98 4.76 -1.22 -4.85 118.16 110.10 2jqa n LYS 115 Ca 0.10 0.19 -0.14 0.00 -2.87 0.00 0.00 58.31 55.59 2jqa n LYS 115 Cb 0.58 -1.25 -0.08 0.00 -1.84 0.00 0.00 35.03 32.44 2jqa n LYS 115 CO 0.00 0.00 0.00 1.03 -1.37 0.00 0.00 177.40 177.06 2jqa s ARG 116 N -2.38 0.75 0.85 1.97 0.52 -1.26 -5.05 118.95 114.34 2jqa s ARG 116 Ca -0.29 -0.09 -0.12 0.00 -0.52 0.00 0.00 55.73 54.70 2jqa s ARG 116 Cb 0.11 0.34 0.10 0.00 0.52 0.00 0.00 34.95 36.02 2jqa s ARG 116 CO 0.37 -0.21 1.18 -1.25 0.02 0.00 0.00 175.30 175.41 2jqa s PRO 117 N -1.28 1.66 0.36 3.54 0.04 -1.26 -5.08 135.00 132.97 2jqa s PRO 117 Ca -0.13 0.10 0.06 0.00 0.04 0.00 0.00 61.00 61.07 2jqa s PRO 117 Cb -0.04 -1.92 -0.02 0.00 0.04 0.00 0.00 34.50 32.56 2jqa s PRO 117 CO 0.05 -1.80 0.21 1.28 0.04 0.00 0.00 177.00 176.78 2jqa n LEU 118 N -3.46 0.00 0.00 -3.56 4.77 -1.26 -5.05 117.00 108.44 2jqa n LEU 118 Ca 0.08 -3.06 0.00 0.00 -0.03 0.00 0.00 56.01 53.01 2jqa n LEU 118 Cb 0.61 1.32 0.00 0.00 -2.33 0.00 0.00 43.42 43.02 2jqa n LEU 118 CO 0.56 -0.49 0.00 1.17 -1.33 0.00 0.00 177.39 177.30 2jqa n LYS 119 N -0.75 1.70 -0.35 3.23 3.00 -1.26 -4.52 118.16 119.21 2jqa n LYS 119 Ca 0.01 0.00 0.07 0.00 -0.00 0.00 0.00 58.31 58.39 2jqa n LYS 119 Cb 0.59 0.00 0.12 0.00 0.00 0.00 0.00 35.03 35.74 2jqa n LYS 119 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.40 178.95 2jqa n VAL 120 N -0.19 1.47 -2.68 3.15 3.14 -1.26 -4.50 118.33 117.46 2jqa n VAL 120 Ca 0.00 -1.94 -0.05 0.00 -2.96 0.00 0.00 64.34 59.39 2jqa n VAL 120 Cb 0.00 -0.02 0.10 0.00 -1.06 0.00 0.00 33.84 32.86 2jqa n VAL 120 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 2jqa n GLY 121 N -0.98 -1.22 3.47 7.55 0.00 -0.62 -3.99 105.19 109.40 2jqa n GLY 121 Ca 0.13 0.76 -0.17 0.00 0.00 0.00 0.00 46.02 46.73 2jqa n GLY 121 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2jqa s GLU 122 N 0.13 0.98 0.42 1.61 2.12 -0.99 -4.99 118.70 117.98 2jqa s GLU 122 Ca 0.23 0.20 -0.26 0.00 0.36 0.00 0.00 54.97 55.50 2jqa s GLU 122 Cb 0.26 0.46 -0.08 0.00 0.26 0.00 0.00 34.13 35.03 2jqa s GLU 122 CO -0.15 -0.30 1.31 0.95 -0.54 0.00 0.00 175.26 176.53 2jqa s THR 123 N -1.17 2.59 -0.10 -1.70 -4.23 -1.26 -0.39 115.64 109.37 2jqa s THR 123 Ca -0.11 0.52 -0.14 0.00 -1.18 0.00 0.00 61.69 60.77 2jqa s THR 123 Cb -0.01 -3.30 0.03 0.00 1.34 0.00 0.00 72.50 70.56 2jqa s THR 123 CO 0.09 0.07 0.37 0.54 -0.54 0.00 0.00 174.62 175.14 2jqa s VAL 124 N -1.28 0.02 0.03 2.29 0.11 0.57 -4.76 120.40 117.38 2jqa s VAL 124 Ca 0.58 -0.14 -0.30 0.00 -2.93 0.00 0.00 61.98 59.19 2jqa s VAL 124 Cb -0.38 -0.57 -0.04 0.00 -1.53 0.00 0.00 36.38 33.86 2jqa s VAL 124 CO 0.48 -0.08 1.02 0.20 -3.33 0.00 0.00 175.10 173.40 2jqa s ASN 125 N -0.28 7.33 0.02 3.54 -0.87 -1.26 -1.43 114.94 121.99 2jqa s ASN 125 Ca -0.04 1.76 0.02 0.00 -1.57 0.00 0.00 52.86 53.03 2jqa s ASN 125 Cb -0.03 -2.58 -0.02 0.00 -0.02 0.00 0.00 41.25 38.61 2jqa s ASN 125 CO 0.02 -0.27 -0.08 -0.63 -2.57 0.00 0.00 177.10 173.57 2jqa s ILE 126 N 0.83 0.57 -0.18 0.60 -1.09 -0.92 -4.93 121.20 116.08 2jqa s ILE 126 Ca 0.52 -0.72 -0.06 0.00 -2.23 0.00 0.00 60.65 58.16 2jqa s ILE 126 Cb -0.23 -0.56 -0.03 0.00 -1.58 0.00 0.00 42.46 40.05 2jqa s ILE 126 CO 0.29 -0.12 0.03 -0.89 -1.23 0.00 0.00 174.94 173.01 2jqa s THR 127 N -0.79 4.38 -0.12 2.92 2.01 -0.61 -0.53 115.64 122.91 2jqa s THR 127 Ca -0.03 -0.18 -0.01 0.00 0.31 0.00 0.00 61.69 61.78 2jqa s THR 127 Cb -0.06 -2.97 0.04 0.00 0.01 0.00 0.00 72.50 69.51 2jqa s THR 127 CO 0.00 0.46 -0.01 -1.48 -0.69 0.00 0.00 174.62 172.90 2jqa s LEU 128 N 0.53 0.92 0.32 4.42 0.05 -0.21 -1.07 118.68 123.64 2jqa s LEU 128 Ca 0.01 -0.35 -0.06 0.00 0.05 0.00 0.00 54.13 53.78 2jqa s LEU 128 Cb -0.13 -0.59 -0.05 0.00 -2.05 0.00 0.00 46.19 43.36 2jqa s LEU 128 CO 0.02 -0.21 0.60 -0.54 -0.55 0.00 0.00 176.35 175.67 2jqa s LYS 129 N 1.87 3.65 -0.07 1.48 1.02 -1.26 -1.66 119.74 124.78 2jqa s LYS 129 Ca 0.03 0.09 -0.04 0.00 0.02 0.00 0.00 55.97 56.07 2jqa s LYS 129 Cb -0.14 -2.59 -0.04 0.00 -0.52 0.00 0.00 37.83 34.54 2jqa s LYS 129 CO -0.07 0.15 0.13 0.00 -0.92 0.00 0.00 175.35 174.64 2jqa s ALA 130 N -2.16 3.79 -1.57 5.17 0.00 -1.26 -0.79 121.76 124.93 2jqa s ALA 130 Ca 0.45 -0.72 0.22 0.00 0.00 0.00 0.00 51.96 51.91 2jqa s ALA 130 Cb -0.11 -1.84 1.15 0.00 0.00 0.00 0.00 23.12 22.33 2jqa s ALA 130 CO 0.31 0.66 1.70 -2.37 0.00 0.00 0.00 175.76 176.06 2jqa n THR 131 N 1.61 0.25 -3.67 0.00 5.66 -1.25 -4.31 114.28 112.56 2jqa n THR 131 Ca -0.16 0.06 -0.10 0.00 -3.05 0.00 0.00 64.05 60.80 2jqa n THR 131 Cb 0.54 -0.71 -0.09 0.00 -1.55 0.00 0.00 70.33 68.52 2jqa n THR 131 CO 0.00 0.00 0.00 -1.81 -3.05 0.00 0.00 175.07 170.21 2jqa s ASP 132 N -2.43 -0.68 0.00 1.09 1.01 -1.26 -5.13 116.67 109.26 2jqa s ASP 132 Ca 0.24 1.17 0.00 0.00 0.71 0.00 0.00 52.55 54.67 2jqa s ASP 132 Cb 0.15 1.09 0.00 0.00 1.01 0.00 0.00 42.92 45.16 2jqa s ASP 132 CO 0.31 -0.21 0.00 0.61 0.21 0.00 0.00 175.17 176.09 2jqa n GLY 133 N 3.87 0.36 2.66 0.21 0.00 -1.26 -4.98 105.19 106.05 2jqa n GLY 133 Ca -0.19 -1.90 -0.06 0.00 0.00 0.00 0.00 46.02 43.87 2jqa n GLY 133 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 2jqa n ARG 134 N 0.00 0.96 -2.86 1.61 0.00 -1.26 -4.95 116.66 110.17 2jqa n ARG 134 Ca 0.00 -1.48 -0.31 0.00 -0.00 0.00 0.00 57.85 56.06 2jqa n ARG 134 Cb 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 32.46 32.43 2jqa n ARG 134 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.63 178.62 2jqa s THR 135 N 0.15 4.75 0.00 5.15 2.01 -1.26 -5.01 115.64 121.43 2jqa s THR 135 Ca 0.16 0.71 0.00 0.00 0.31 0.00 0.00 61.69 62.87 2jqa s THR 135 Cb 0.32 -3.71 0.00 0.00 0.01 0.00 0.00 72.50 69.12 2jqa s THR 135 CO -0.07 -0.49 0.00 0.00 -0.69 0.00 0.00 174.62 173.37 2jqa n LEU 136 N -1.19 0.00 -4.65 4.42 -0.00 -0.66 -4.02 117.00 110.89 2jqa n LEU 136 Ca 0.03 0.00 -0.45 0.00 -0.00 0.00 0.00 56.01 55.59 2jqa n LEU 136 Cb 0.54 0.00 -0.04 0.00 -0.00 0.00 0.00 43.42 43.92 2jqa n LEU 136 CO 0.47 0.00 1.61 -3.20 -0.00 0.00 0.00 177.39 176.27 2jqa n ASN 137 N 0.00 3.73 -4.08 1.45 2.85 -1.26 -1.04 115.26 116.91 2jqa n ASN 137 Ca 0.00 0.81 -0.20 0.00 -0.11 0.00 0.00 54.58 55.08 2jqa n ASN 137 Cb 0.00 -1.47 -0.14 0.00 1.24 0.00 0.00 39.78 39.41 2jqa n ASN 137 CO 0.00 0.00 0.00 -0.69 -2.11 0.00 0.00 177.26 174.46 2jqa s VAL 138 N 5.01 0.93 -0.23 3.44 1.01 0.31 -4.96 120.40 125.91 2jqa s VAL 138 Ca 0.93 -0.61 -0.29 0.00 0.00 0.00 0.00 61.98 62.00 2jqa s VAL 138 Cb -0.52 -0.80 -0.00 0.00 0.00 0.00 0.00 36.38 35.06 2jqa s VAL 138 CO 0.45 0.18 1.19 0.00 0.00 0.00 0.00 175.10 176.91 2jqa s ALA 139 N -0.43 3.59 0.19 5.51 0.00 -1.26 -2.15 121.76 127.20 2jqa s ALA 139 Ca 0.03 0.24 0.01 0.00 0.00 0.00 0.00 51.96 52.25 2jqa s ALA 139 Cb -0.05 -3.64 -0.00 0.00 0.00 0.00 0.00 23.12 19.42 2jqa s ALA 139 CO -0.00 -1.31 0.05 0.00 0.00 0.00 0.00 175.76 174.50 2jqa n ALA 140 N 6.78 0.24 -3.00 0.00 0.00 -0.51 -4.98 120.51 119.03 2jqa n ALA 140 Ca 0.13 -0.93 -0.14 0.00 0.00 0.00 0.00 53.44 52.50 2jqa n ALA 140 Cb 0.46 0.60 -0.15 0.00 0.00 0.00 0.00 19.45 20.36 2jqa n ALA 140 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 2jqa s THR 141 N -2.10 0.14 -0.06 0.00 2.01 -1.24 -0.32 115.64 114.07 2jqa s THR 141 Ca 0.07 -0.04 -0.30 0.00 0.31 0.00 0.00 61.69 61.73 2jqa s THR 141 Cb 0.00 -0.15 -0.02 0.00 0.01 0.00 0.00 72.50 72.34 2jqa s THR 141 CO 0.05 0.06 1.07 0.54 -0.69 0.00 0.00 174.62 175.65 2jqa s VAL 142 N 0.16 4.59 -0.34 3.82 0.11 0.48 -1.40 120.40 127.82 2jqa s VAL 142 Ca -0.01 1.87 -0.05 0.00 -2.93 0.00 0.00 61.98 60.85 2jqa s VAL 142 Cb -0.03 -4.20 0.19 0.00 -1.53 0.00 0.00 36.38 30.80 2jqa s VAL 142 CO -0.00 0.03 0.93 -0.75 -3.33 0.00 0.00 175.10 171.98 2jqa s LYS 143 N 1.86 0.33 -0.30 1.54 2.20 -0.44 -1.59 119.74 123.33 2jqa s LYS 143 Ca 0.52 -0.03 -0.23 0.00 -0.36 0.00 0.00 55.97 55.87 2jqa s LYS 143 Cb -0.21 0.06 0.19 0.00 -1.51 0.00 0.00 37.83 36.35 2jqa s LYS 143 CO 0.21 -0.50 1.36 0.15 -0.36 0.00 0.00 175.35 176.22 2jqa s LYS 144 N 2.17 0.11 0.23 4.03 -0.14 -1.20 -4.55 119.74 120.38 2jqa s LYS 144 Ca 0.17 0.14 -0.30 0.00 -1.36 0.00 0.00 55.97 54.62 2jqa s LYS 144 Cb -0.00 0.05 -0.09 0.00 -1.68 0.00 0.00 37.83 36.11 2jqa s LYS 144 CO -0.15 -0.01 0.99 1.21 -0.76 0.00 0.00 175.35 176.62 2jqa s ASN 145 N 0.25 7.51 0.00 2.83 3.84 -1.26 -3.07 114.94 125.05 2jqa s ASN 145 Ca 0.04 2.02 0.00 0.00 0.21 0.00 0.00 52.86 55.13 2jqa s ASN 145 Cb -0.04 -2.61 0.00 0.00 -0.55 0.00 0.00 41.25 38.04 2jqa s ASN 145 CO -0.14 0.03 0.00 0.00 -2.79 0.00 0.00 177.10 174.20 2jqa n ILE 146 N 1.65 0.00 -0.17 -5.21 3.06 -1.26 -4.96 119.36 112.46 2jqa n ILE 146 Ca -0.01 0.00 0.28 0.00 -2.50 0.00 0.00 62.75 60.52 2jqa n ILE 146 Cb 0.47 0.00 0.72 0.00 0.54 0.00 0.00 39.64 41.37 2jqa n ILE 146 CO 0.00 0.00 0.00 1.05 -2.50 0.00 0.00 176.55 175.10 2jqa h GLU 147 N 0.00 0.00 0.00 9.51 9.09 -1.85 -3.46 114.58 127.87 2jqa h GLU 147 Ca 0.00 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.41 2jqa h GLU 147 Cb 0.00 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.10 2jqa h GLU 147 CO 0.00 0.00 0.00 0.41 0.05 0.00 0.00 179.01 179.47 2jqa n GLY 148 N -1.70 1.41 0.00 1.06 0.00 -1.26 -4.81 105.19 99.89 2jqa n GLY 148 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.20 2jqa n GLY 148 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19