#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 -0.62 3.74 3.03 0.00 -1.26 -5.19 105.19 104.89 2jqa n GLY 2 Ca 0.00 -0.60 -0.02 0.00 0.00 0.00 0.00 46.02 45.40 2jqa n GLY 2 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2jqa s HIS 3 N -3.46 -0.08 0.29 1.61 0.09 -1.26 -5.21 115.29 107.27 2jqa s HIS 3 Ca 0.00 -0.18 -0.08 0.00 -0.00 0.00 0.00 55.06 54.80 2jqa s HIS 3 Cb 0.00 0.62 -0.00 0.00 -0.00 0.00 0.00 32.58 33.20 2jqa s HIS 3 CO 0.00 -0.67 0.47 -0.08 -0.00 0.00 0.00 174.74 174.46 2jqa s THR 4 N -2.91 0.00 0.08 1.30 -1.32 -1.26 -5.19 115.64 106.35 2jqa s THR 4 Ca 0.14 -1.50 0.04 0.00 -1.21 0.00 0.00 61.69 59.16 2jqa s THR 4 Cb 0.00 -2.44 -0.04 0.00 -1.51 0.00 0.00 72.50 68.51 2jqa s THR 4 CO 0.01 0.00 0.04 0.00 -2.21 0.00 0.00 174.62 172.46 2jqa s MET 5 N -3.55 2.74 0.71 7.08 0.00 -1.26 -5.14 119.30 119.87 2jqa s MET 5 Ca 0.26 -0.75 -0.10 0.00 0.00 0.00 0.00 55.69 55.10 2jqa s MET 5 Cb -0.00 -2.65 0.16 0.00 0.00 0.00 0.00 34.83 32.34 2jqa s MET 5 CO 0.14 0.55 0.97 -0.35 0.00 0.00 0.00 175.02 176.33 2jqa n PRO 6 N 0.50 -0.75 -3.81 3.16 -0.04 -1.26 -5.15 135.00 127.66 2jqa n PRO 6 Ca -0.09 -1.72 -0.06 0.00 -0.04 0.00 0.00 63.50 61.59 2jqa n PRO 6 Cb 0.52 -0.93 0.03 0.00 -0.04 0.00 0.00 33.50 33.08 2jqa n PRO 6 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2jqa n ALA 7 N -3.49 -2.22 -3.00 0.55 0.00 -1.26 -5.20 120.51 105.90 2jqa n ALA 7 Ca -0.16 -1.14 0.00 0.00 0.00 0.00 0.00 53.44 52.14 2jqa n ALA 7 Cb 0.45 0.79 0.00 0.00 0.00 0.00 0.00 19.45 20.69 2jqa n ALA 7 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 177.50 175.11 2jqa n HIS 8 N -0.62 0.00 -4.05 0.00 1.44 -1.26 -5.19 115.22 105.53 2jqa n HIS 8 Ca -0.06 0.00 -0.09 0.00 -2.01 0.00 0.00 57.72 55.56 2jqa n HIS 8 Cb 0.59 0.00 -0.11 0.00 0.12 0.00 0.00 29.99 30.59 2jqa n HIS 8 CO 0.00 0.00 0.00 -0.08 -2.81 0.00 0.00 176.34 173.45 2jqa s THR 9 N 1.26 0.28 0.59 0.61 -1.32 -1.26 -5.17 115.64 110.64 2jqa s THR 9 Ca 0.00 -1.36 -0.17 0.00 -1.21 0.00 0.00 61.69 58.94 2jqa s THR 9 Cb 0.00 -0.91 -0.03 0.00 -1.51 0.00 0.00 72.50 70.04 2jqa s THR 9 CO 0.00 -0.70 1.12 -2.16 -2.21 0.00 0.00 174.62 170.67 2jqa s PRO 10 N -2.60 3.13 0.32 7.08 0.04 -1.26 -5.04 135.00 136.68 2jqa s PRO 10 Ca -0.04 1.50 -0.20 0.00 0.04 0.00 0.00 61.00 62.30 2jqa s PRO 10 Cb -0.02 -1.98 -0.09 0.00 0.04 0.00 0.00 34.50 32.44 2jqa s PRO 10 CO -0.04 -1.01 0.83 -1.25 0.04 0.00 0.00 177.00 175.56 2jqa s PRO 11 N -3.65 4.23 0.25 0.56 0.04 -1.26 -5.10 135.00 130.08 2jqa s PRO 11 Ca 0.70 0.96 0.05 0.00 0.04 0.00 0.00 61.00 62.75 2jqa s PRO 11 Cb -0.22 -2.55 -0.03 0.00 0.04 0.00 0.00 34.50 31.74 2jqa s PRO 11 CO 0.33 0.19 0.37 0.00 0.04 0.00 0.00 177.00 177.94 2jqa s ALA 12 N -1.85 3.96 0.42 8.56 0.00 -1.26 -5.15 121.76 126.44 2jqa s ALA 12 Ca 0.53 -1.25 0.03 0.00 0.00 0.00 0.00 51.96 51.27 2jqa s ALA 12 Cb -0.13 -1.73 -0.03 0.00 0.00 0.00 0.00 23.12 21.22 2jqa s ALA 12 CO 0.18 0.21 0.08 1.14 0.00 0.00 0.00 175.76 177.37 2jqa s GLN 13 N -4.00 1.94 0.09 0.00 -2.07 -1.26 -5.17 119.66 109.18 2jqa s GLN 13 Ca 0.35 -2.17 0.08 0.00 -1.82 0.00 0.00 55.36 51.80 2jqa s GLN 13 Cb -0.09 -0.95 -0.03 0.00 -1.09 0.00 0.00 33.01 30.85 2jqa s GLN 13 CO 0.29 -0.36 -0.20 -0.08 -1.32 0.00 0.00 175.29 173.63 2jqa s THR 14 N -3.12 1.60 0.49 3.63 -1.32 -1.26 -5.16 115.64 110.51 2jqa s THR 14 Ca 0.23 -1.45 -0.17 0.00 -1.21 0.00 0.00 61.69 59.09 2jqa s THR 14 Cb 0.04 -1.46 -0.08 0.00 -1.51 0.00 0.00 72.50 69.49 2jqa s THR 14 CO 0.12 -0.05 0.96 0.00 -2.21 0.00 0.00 174.62 173.45 2jqa s ALA 15 N -1.12 3.08 0.74 11.08 0.00 -1.26 -5.12 121.76 129.16 2jqa s ALA 15 Ca 0.05 0.20 -0.04 0.00 0.00 0.00 0.00 51.96 52.18 2jqa s ALA 15 Cb -0.10 -3.10 0.10 0.00 0.00 0.00 0.00 23.12 20.02 2jqa s ALA 15 CO 0.04 -0.14 0.64 -0.35 0.00 0.00 0.00 175.76 175.94 2jqa n PRO 16 N -1.36 -0.15 -3.96 0.00 -0.04 -1.26 -5.16 135.00 123.06 2jqa n PRO 16 Ca 0.06 -1.40 -0.17 0.00 -0.04 0.00 0.00 63.50 61.95 2jqa n PRO 16 Cb 0.54 -0.53 -0.06 0.00 -0.04 0.00 0.00 33.50 33.41 2jqa n PRO 16 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2jqa n ALA 17 N -3.15 0.49 -3.52 0.55 0.00 -1.26 -5.19 120.51 108.43 2jqa n ALA 17 Ca -0.10 -1.71 -0.08 0.00 0.00 0.00 0.00 53.44 51.55 2jqa n ALA 17 Cb 0.33 1.38 -0.02 0.00 0.00 0.00 0.00 19.45 21.14 2jqa n ALA 17 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2jqa s ALA 18 N -3.13 -1.87 0.30 0.00 0.00 -1.26 -5.21 121.76 110.59 2jqa s ALA 18 Ca 0.34 1.15 0.05 0.00 0.00 0.00 0.00 51.96 53.50 2jqa s ALA 18 Cb 0.01 0.26 -0.03 0.00 0.00 0.00 0.00 23.12 23.36 2jqa s ALA 18 CO 0.24 -0.65 0.25 -0.65 0.00 0.00 0.00 175.76 174.96 2jqa s GLN 19 N -2.89 1.63 0.38 0.00 -0.21 -1.26 -5.20 119.66 112.12 2jqa s GLN 19 Ca 0.05 -1.91 0.05 0.00 0.02 0.00 0.00 55.36 53.57 2jqa s GLN 19 Cb -0.01 0.32 -0.02 0.00 1.00 0.00 0.00 33.01 34.29 2jqa s GLN 19 CO -0.08 -0.60 0.19 0.21 -2.12 0.00 0.00 175.29 172.90 2jqa s LYS 20 N -3.60 1.88 0.20 2.91 2.47 -1.26 -5.19 119.74 117.15 2jqa s LYS 20 Ca 0.40 -2.13 -0.19 0.00 -1.56 0.00 0.00 55.97 52.49 2jqa s LYS 20 Cb 0.03 -0.24 0.03 0.00 -1.46 0.00 0.00 37.83 36.19 2jqa s LYS 20 CO 0.24 -0.56 0.56 0.00 0.16 0.00 0.00 175.35 175.75 2jqa s ALA 21 N -3.30 -1.04 0.00 3.13 0.00 -1.26 -5.17 121.76 114.12 2jqa s ALA 21 Ca 0.30 -0.16 0.00 0.00 0.00 0.00 0.00 51.96 52.10 2jqa s ALA 21 Cb 0.02 0.86 0.00 0.00 0.00 0.00 0.00 23.12 24.00 2jqa s ALA 21 CO 0.19 -0.83 0.00 0.41 0.00 0.00 0.00 175.76 175.53 2jqa n GLY 22 N -0.36 1.09 3.47 0.00 0.00 -1.26 -5.17 105.19 102.96 2jqa n GLY 22 Ca -0.10 -0.97 -0.12 0.00 0.00 0.00 0.00 46.02 44.83 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 -3.00 -0.91 -2.30 4.61 0.00 -1.26 -4.94 120.51 112.71 2jqa n ALA 23 Ca 0.00 -1.45 -0.16 0.00 0.00 0.00 0.00 53.44 51.83 2jqa n ALA 23 Cb 0.00 1.16 -0.10 0.00 0.00 0.00 0.00 19.45 20.51 2jqa n ALA 23 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 2jqa s GLN 24 N -2.50 1.23 -0.07 0.00 -0.21 -1.26 -5.10 119.66 111.75 2jqa s GLN 24 Ca 0.23 -1.58 -0.05 0.00 0.02 0.00 0.00 55.36 53.99 2jqa s GLN 24 Cb -0.03 -0.65 0.03 0.00 1.00 0.00 0.00 33.01 33.36 2jqa s GLN 24 CO 0.17 -0.01 0.16 0.00 -2.12 0.00 0.00 175.29 173.49 2jqa s ALA 25 N -3.35 -0.37 0.12 6.09 0.00 -1.26 -5.12 121.76 117.87 2jqa s ALA 25 Ca 0.23 0.59 0.09 0.00 0.00 0.00 0.00 51.96 52.87 2jqa s ALA 25 Cb 0.04 -0.37 -0.04 0.00 0.00 0.00 0.00 23.12 22.76 2jqa s ALA 25 CO 0.05 -0.12 -0.23 -0.51 0.00 0.00 0.00 175.76 174.96 2jqa s LEU 26 N 0.58 2.33 -0.53 0.00 2.01 -1.26 -5.05 118.68 116.76 2jqa s LEU 26 Ca -0.04 -0.74 -0.07 0.00 0.01 0.00 0.00 54.13 53.29 2jqa s LEU 26 Cb -0.06 -1.01 -0.20 0.00 0.01 0.00 0.00 46.19 44.94 2jqa s LEU 26 CO -0.03 0.09 3.26 -0.81 1.01 0.00 0.00 176.35 179.88 2jqa n PRO 27 N 0.89 2.45 -3.56 1.29 -0.04 -1.26 -4.72 135.00 130.06 2jqa n PRO 27 Ca -0.18 -1.35 -0.15 0.00 -0.04 0.00 0.00 63.50 61.78 2jqa n PRO 27 Cb 0.54 -2.24 -0.06 0.00 -0.04 0.00 0.00 33.50 31.70 2jqa n PRO 27 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 2jqa s VAL 28 N 1.52 0.00 -0.15 0.52 0.11 -1.26 -5.01 120.40 116.13 2jqa s VAL 28 Ca 0.64 0.00 -0.06 0.00 -2.93 0.00 0.00 61.98 59.63 2jqa s VAL 28 Cb 0.26 -1.00 -0.04 0.00 -1.53 0.00 0.00 36.38 34.07 2jqa s VAL 28 CO -0.02 0.00 0.07 -0.89 -3.33 0.00 0.00 175.10 170.93 2jqa s THR 29 N -0.81 4.86 0.23 5.04 2.01 -1.24 -5.09 115.64 120.63 2jqa s THR 29 Ca -0.06 -0.02 0.09 0.00 0.31 0.00 0.00 61.69 62.01 2jqa s THR 29 Cb -0.01 -3.14 -0.05 0.00 0.01 0.00 0.00 72.50 69.31 2jqa s THR 29 CO 0.06 0.53 -0.17 0.68 -0.69 0.00 0.00 174.62 175.03 2jqa s VAL 30 N -0.25 2.01 0.50 3.82 -7.23 -1.26 -2.19 120.40 115.80 2jqa s VAL 30 Ca 0.08 -2.24 -0.22 0.00 -1.81 0.00 0.00 61.98 57.79 2jqa s VAL 30 Cb -0.12 -2.11 -0.08 0.00 0.56 0.00 0.00 36.38 34.63 2jqa s VAL 30 CO 0.01 -0.49 1.08 0.00 -0.31 0.00 0.00 175.10 175.40 2jqa n GLN 31 N -0.37 1.36 0.06 4.82 10.64 -1.08 -4.87 117.38 127.93 2jqa n GLN 31 Ca -0.08 0.50 0.12 0.00 -1.83 0.00 0.00 57.00 55.71 2jqa n GLN 31 Cb 0.60 -2.21 0.13 0.00 -0.86 0.00 0.00 30.24 27.90 2jqa n GLN 31 CO 0.00 0.00 0.00 0.78 -1.83 0.00 0.00 177.06 176.01 2jqa h GLY 32 N 1.28 0.00 -0.41 2.61 0.00 -1.89 -3.50 103.07 101.16 2jqa h GLY 32 Ca -0.47 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.86 2jqa h GLY 32 CO 0.55 0.00 -0.10 0.00 0.00 0.00 0.00 176.54 176.99 2jqa n ALA 33 N -1.86 -1.35 -3.04 3.60 0.00 -1.26 -3.29 120.51 113.31 2jqa n ALA 33 Ca 0.03 0.05 -0.25 0.00 0.00 0.00 0.00 53.44 53.27 2jqa n ALA 33 Cb 0.45 -0.60 -0.16 0.00 0.00 0.00 0.00 19.45 19.14 2jqa n ALA 33 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 2jqa s THR 34 N -2.62 1.28 0.15 0.00 2.01 -1.05 -1.73 115.64 113.69 2jqa s THR 34 Ca 0.00 -0.62 0.03 0.00 0.31 0.00 0.00 61.69 61.41 2jqa s THR 34 Cb 0.00 -1.12 -0.04 0.00 0.01 0.00 0.00 72.50 71.35 2jqa s THR 34 CO 0.00 0.38 0.24 -0.69 -0.69 0.00 0.00 174.62 173.85 2jqa s VAL 35 N 0.19 5.06 -0.11 3.82 1.01 -0.18 -0.73 120.40 129.46 2jqa s VAL 35 Ca -0.06 -0.80 -0.30 0.00 0.00 0.00 0.00 61.98 60.82 2jqa s VAL 35 Cb -0.12 -3.60 -0.02 0.00 0.00 0.00 0.00 36.38 32.64 2jqa s VAL 35 CO 0.02 -0.09 1.18 0.00 0.00 0.00 0.00 175.10 176.21 2jqa s ALA 36 N -1.74 3.55 1.00 5.51 0.00 -0.53 -2.54 121.76 127.02 2jqa s ALA 36 Ca 0.33 0.50 -0.15 0.00 0.00 0.00 0.00 51.96 52.64 2jqa s ALA 36 Cb -0.11 -3.54 0.04 0.00 0.00 0.00 0.00 23.12 19.51 2jqa s ALA 36 CO 0.27 -0.89 0.16 0.00 0.00 0.00 0.00 175.76 175.30 2jqa n ALA 37 N 5.69 -3.33 -3.60 0.00 0.00 0.52 -4.69 120.51 115.11 2jqa n ALA 37 Ca 0.12 -0.82 -0.15 0.00 0.00 0.00 0.00 53.44 52.59 2jqa n ALA 37 Cb 0.46 -1.65 -0.07 0.00 0.00 0.00 0.00 19.45 18.20 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 -2.31 0.00 0.60 0.00 0.11 -1.20 -4.01 120.40 113.58 2jqa s VAL 38 Ca 0.55 0.00 -0.17 0.00 -2.93 0.00 0.00 61.98 59.43 2jqa s VAL 38 Cb -0.18 -1.00 -0.03 0.00 -1.53 0.00 0.00 36.38 33.64 2jqa s VAL 38 CO 0.68 0.00 1.11 -2.16 -3.33 0.00 0.00 175.10 171.40 2jqa s PRO 39 N -0.13 3.12 0.08 1.54 0.04 -1.26 -4.35 135.00 134.04 2jqa s PRO 39 Ca -0.03 1.46 0.12 0.00 0.04 0.00 0.00 61.00 62.59 2jqa s PRO 39 Cb -0.03 -1.99 0.54 0.00 0.04 0.00 0.00 34.50 33.06 2jqa s PRO 39 CO 0.03 -1.01 1.37 -0.35 0.04 0.00 0.00 177.00 177.09 2jqa n PRO 40 N -1.86 0.05 0.00 0.56 -0.04 -1.26 -1.36 135.00 131.08 2jqa n PRO 40 Ca 0.11 0.41 0.13 0.00 -0.04 0.00 0.00 63.50 64.11 2jqa n PRO 40 Cb 0.52 -1.61 0.60 0.00 -0.04 0.00 0.00 33.50 32.96 2jqa n PRO 40 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2jqa n SER 41 N -1.71 0.00 -4.47 3.54 2.88 -1.26 -4.86 113.62 107.74 2jqa n SER 41 Ca 0.02 0.46 -0.26 0.00 -1.33 0.00 0.00 58.87 57.76 2jqa n SER 41 Cb 0.11 -0.49 -0.11 0.00 -0.75 0.00 0.00 64.21 62.97 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 -2.97 2.59 0.00 2.46 -1.09 -0.47 -5.07 121.20 116.66 2jqa s ILE 42 Ca 0.14 -2.08 0.00 0.00 -2.23 0.00 0.00 60.65 56.48 2jqa s ILE 42 Cb 0.18 -2.30 0.00 0.00 -1.58 0.00 0.00 42.46 38.77 2jqa s ILE 42 CO 0.50 -0.22 0.52 -1.14 -1.23 0.00 0.00 174.94 173.38 2jqa n ARG 43 N -0.12 0.22 -4.82 2.79 3.00 -1.26 -4.80 116.66 111.67 2jqa n ARG 43 Ca -0.10 -0.56 -0.28 0.00 -0.00 0.00 0.00 57.85 56.92 2jqa n ARG 43 Cb 0.57 -0.54 -0.17 0.00 0.00 0.00 0.00 32.46 32.33 2jqa n ARG 43 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.63 177.12 2jqa s ASP 44 N -0.07 2.29 0.21 6.15 1.01 -1.26 -0.73 116.67 124.27 2jqa s ASP 44 Ca 0.00 -0.40 0.03 0.00 0.71 0.00 0.00 52.55 52.89 2jqa s ASP 44 Cb 0.00 -1.06 -0.01 0.00 1.01 0.00 0.00 42.92 42.86 2jqa s ASP 44 CO 0.00 0.08 0.22 0.35 0.21 0.00 0.00 175.17 176.03 2jqa n THR 45 N 3.71 0.00 -3.56 -1.27 -2.24 -0.64 -5.01 114.28 105.28 2jqa n THR 45 Ca -0.21 -1.42 -0.14 0.00 -2.27 0.00 0.00 64.05 60.01 2jqa n THR 45 Cb 0.52 0.75 -0.05 0.00 -2.10 0.00 0.00 70.33 69.45 2jqa n THR 45 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2jqa s ALA 46 N -2.70 -1.37 -0.01 6.98 0.00 -1.26 -0.47 121.76 122.93 2jqa s ALA 46 Ca 0.23 0.59 0.02 0.00 0.00 0.00 0.00 51.96 52.81 2jqa s ALA 46 Cb 0.01 0.44 -0.00 0.00 0.00 0.00 0.00 23.12 23.56 2jqa s ALA 46 CO 0.16 -0.54 -0.06 0.00 0.00 0.00 0.00 175.76 175.32 2jqa s ALA 47 N -2.60 0.54 -0.04 0.00 0.00 0.15 -1.45 121.76 118.36 2jqa s ALA 47 Ca -0.04 -0.27 -0.25 0.00 0.00 0.00 0.00 51.96 51.39 2jqa s ALA 47 Cb -0.01 -0.15 0.05 0.00 0.00 0.00 0.00 23.12 23.02 2jqa s ALA 47 CO -0.03 0.13 0.55 1.52 0.00 0.00 0.00 175.76 177.92 2jqa s TYR 48 N -0.11 -0.49 -0.70 0.00 1.13 0.09 -2.46 117.35 114.81 2jqa s TYR 48 Ca 0.02 0.82 0.00 0.00 -1.41 0.00 0.00 57.07 56.50 2jqa s TYR 48 Cb -0.03 0.30 0.00 0.00 -1.10 0.00 0.00 41.96 41.13 2jqa s TYR 48 CO -0.00 -0.53 0.00 -1.33 -2.51 0.00 0.00 175.55 171.18 2jqa n MET 49 N 1.04 -1.25 -3.78 -3.49 2.81 0.32 -2.53 117.12 110.24 2jqa n MET 49 Ca -0.20 0.00 -0.13 0.00 -1.81 0.00 0.00 57.70 55.56 2jqa n MET 49 Cb 0.57 0.00 -0.10 0.00 -0.71 0.00 0.00 33.22 32.98 2jqa n MET 49 CO 0.00 0.00 0.00 0.95 1.51 0.00 0.00 175.97 178.43 2jqa s THR 50 N -2.94 0.04 -0.01 2.03 -4.23 -1.26 -1.84 115.64 107.43 2jqa s THR 50 Ca 0.00 -0.32 -0.16 0.00 -1.18 0.00 0.00 61.69 60.03 2jqa s THR 50 Cb 0.00 -0.51 -0.06 0.00 1.34 0.00 0.00 72.50 73.27 2jqa s THR 50 CO 0.00 -0.18 0.45 -0.22 -0.54 0.00 0.00 174.62 174.14 2jqa s LEU 51 N -0.75 4.45 -0.09 4.79 0.20 -1.22 -2.65 118.68 123.41 2jqa s LEU 51 Ca -0.08 0.99 -0.00 0.00 0.69 0.00 0.00 54.13 55.73 2jqa s LEU 51 Cb -0.04 -2.67 0.02 0.00 -0.43 0.00 0.00 46.19 43.07 2jqa s LEU 51 CO 0.02 0.25 -0.05 0.28 -0.29 0.00 0.00 176.35 176.56 2jqa s THR 52 N -0.75 0.78 -0.17 3.68 -1.32 -0.93 -4.15 115.64 112.79 2jqa s THR 52 Ca 0.25 -0.16 -0.11 0.00 -1.21 0.00 0.00 61.69 60.46 2jqa s THR 52 Cb -0.17 -0.83 -0.05 0.00 -1.51 0.00 0.00 72.50 69.94 2jqa s THR 52 CO 0.14 0.32 0.21 0.20 -2.21 0.00 0.00 174.62 173.28 2jqa s ASN 53 N 1.61 6.35 -0.19 8.08 -0.87 -1.26 -3.67 114.94 124.99 2jqa s ASN 53 Ca 0.01 0.41 0.15 0.00 -1.57 0.00 0.00 52.86 51.86 2jqa s ASN 53 Cb -0.13 -2.13 0.40 0.00 -0.02 0.00 0.00 41.25 39.37 2jqa s ASN 53 CO -0.05 0.18 1.27 0.29 -2.57 0.00 0.00 177.10 176.21 2jqa n LYS 54 N 3.30 1.75 -3.59 -0.60 5.02 -1.26 -4.97 118.16 117.80 2jqa n LYS 54 Ca -0.15 -2.92 -0.08 0.00 -2.02 0.00 0.00 58.31 53.14 2jqa n LYS 54 Cb 0.52 -1.65 -0.05 0.00 -0.02 0.00 0.00 35.03 33.84 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 -2.75 -0.28 -1.23 4.39 0.01 -1.26 -5.08 113.70 107.50 2jqa s SER 55 Ca 0.38 0.29 -0.18 0.00 1.31 0.00 0.00 55.95 57.74 2jqa s SER 55 Cb 0.34 0.24 -0.01 0.00 0.21 0.00 0.00 66.02 66.79 2jqa s SER 55 CO 0.01 -0.28 1.95 0.47 0.41 0.00 0.00 173.24 175.81 2jqa n ASP 56 N 0.61 3.82 -4.10 2.44 8.00 -1.26 -4.90 116.55 121.16 2jqa n ASP 56 Ca -0.07 -2.81 -0.24 0.00 0.71 0.00 0.00 54.79 52.38 2jqa n ASP 56 Cb 0.58 -1.60 -0.16 0.00 -0.02 0.00 0.00 41.12 39.92 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 4.50 1.44 0.05 -1.24 -1.52 -1.26 -4.98 119.66 116.65 2jqa s GLN 57 Ca 0.55 -0.51 -0.22 0.00 -1.95 0.00 0.00 55.36 53.23 2jqa s GLN 57 Cb 0.08 -1.30 -0.06 0.00 -0.22 0.00 0.00 33.01 31.51 2jqa s GLN 57 CO 0.05 0.23 0.65 -1.25 -0.25 0.00 0.00 175.29 174.72 2jqa s PRO 58 N -0.01 4.37 0.01 2.91 0.04 -1.26 -4.54 135.00 136.52 2jqa s PRO 58 Ca -0.01 0.87 -0.12 0.00 0.04 0.00 0.00 61.00 61.78 2jqa s PRO 58 Cb -0.09 -3.31 0.01 0.00 0.04 0.00 0.00 34.50 31.15 2jqa s PRO 58 CO 0.01 0.45 0.24 0.42 0.04 0.00 0.00 177.00 178.16 2jqa s ILE 59 N -0.53 0.08 0.01 0.56 -1.09 -1.26 -4.98 121.20 113.99 2jqa s ILE 59 Ca 0.33 -0.64 -0.01 0.00 -2.23 0.00 0.00 60.65 58.10 2jqa s ILE 59 Cb -0.20 -0.68 -0.01 0.00 -1.58 0.00 0.00 42.46 40.00 2jqa s ILE 59 CO 0.20 -0.35 -0.00 -1.59 -1.23 0.00 0.00 174.94 171.97 2jqa s LYS 60 N -1.77 0.19 -0.40 2.79 -2.85 -1.26 -0.86 119.74 115.58 2jqa s LYS 60 Ca -0.11 -0.32 0.10 0.00 -1.00 0.00 0.00 55.97 54.64 2jqa s LYS 60 Cb -0.04 0.07 0.38 0.00 -2.06 0.00 0.00 37.83 36.17 2jqa s LYS 60 CO 0.01 -0.03 1.14 -0.11 0.10 0.00 0.00 175.35 176.46 2jqa n LEU 61 N 2.25 -1.12 -2.55 2.77 7.94 0.32 -4.81 117.00 121.81 2jqa n LEU 61 Ca -0.19 -3.76 -0.23 0.00 -1.11 0.00 0.00 56.01 50.72 2jqa n LEU 61 Cb 0.57 0.44 -0.11 0.00 0.53 0.00 0.00 43.42 44.85 2jqa n LEU 61 CO 0.23 1.94 2.36 0.55 -1.11 0.00 0.00 177.39 181.35 2jqa n VAL 62 N -0.13 3.53 -3.77 1.96 3.14 -1.26 -4.73 118.33 117.07 2jqa n VAL 62 Ca 0.05 -1.94 -0.13 0.00 -2.96 0.00 0.00 64.34 59.36 2jqa n VAL 62 Cb 0.78 -2.25 -0.14 0.00 -1.06 0.00 0.00 33.84 31.17 2jqa n VAL 62 CO 0.00 0.00 0.00 -0.83 -6.46 0.00 0.00 176.83 169.54 2jqa s GLY 63 N 2.08 -0.05 -0.28 7.55 0.00 -1.13 -4.85 107.32 110.65 2jqa s GLY 63 Ca 0.68 0.60 0.01 0.00 0.00 0.00 0.00 44.72 46.00 2jqa s GLY 63 CO -0.02 0.82 0.44 0.00 0.00 0.00 0.00 173.10 174.33 2jqa s ALA 64 N 0.89 -1.40 0.34 3.20 0.00 -1.23 -4.07 121.76 119.49 2jqa s ALA 64 Ca -0.07 0.64 -0.10 0.00 0.00 0.00 0.00 51.96 52.44 2jqa s ALA 64 Cb -0.09 -2.03 0.02 0.00 0.00 0.00 0.00 23.12 21.02 2jqa s ALA 64 CO -0.04 -1.59 0.61 0.00 0.00 0.00 0.00 175.76 174.73 2jqa s ALA 65 N 2.60 -0.06 -0.28 0.00 0.00 -0.79 -4.85 121.76 118.39 2jqa s ALA 65 Ca 0.12 -1.07 -0.25 0.00 0.00 0.00 0.00 51.96 50.75 2jqa s ALA 65 Cb -0.13 0.94 0.13 0.00 0.00 0.00 0.00 23.12 24.06 2jqa s ALA 65 CO -0.25 -0.89 1.06 -0.08 0.00 0.00 0.00 175.76 175.60 2jqa s THR 66 N -2.95 0.00 -2.06 0.00 -1.32 -1.26 -0.96 115.64 107.08 2jqa s THR 66 Ca 0.23 0.00 0.27 0.00 -1.21 0.00 0.00 61.69 60.98 2jqa s THR 66 Cb -0.03 -1.00 0.40 0.00 -1.51 0.00 0.00 72.50 70.36 2jqa s THR 66 CO 0.15 0.00 1.66 -0.81 -2.21 0.00 0.00 174.62 173.40 2jqa n PRO 67 N 2.16 1.18 0.24 7.08 -0.04 -1.26 -4.35 135.00 140.01 2jqa n PRO 67 Ca -0.12 -0.68 0.12 0.00 -0.04 0.00 0.00 63.50 62.78 2jqa n PRO 67 Cb 0.56 -1.49 0.51 0.00 -0.04 0.00 0.00 33.50 33.04 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 1.66 0.00 -9.56 1.53 4.07 -1.97 -3.43 115.31 107.61 2jqa h LEU 68 Ca 0.00 0.00 -0.62 0.00 0.08 0.00 0.00 57.88 57.34 2jqa h LEU 68 Cb 0.50 0.00 -0.07 0.00 1.08 0.00 0.00 40.66 42.16 2jqa h LEU 68 CO 0.00 0.15 -0.32 0.00 -1.08 0.00 0.00 178.44 177.19 2jqa s ALA 69 N -3.63 3.72 -0.31 1.53 0.00 -1.26 -4.13 121.76 117.67 2jqa s ALA 69 Ca 0.01 -0.41 0.26 0.00 0.00 0.00 0.00 51.96 51.82 2jqa s ALA 69 Cb 0.10 -2.27 1.11 0.00 0.00 0.00 0.00 23.12 22.06 2jqa s ALA 69 CO 0.61 0.41 1.78 1.15 0.00 0.00 0.00 175.76 179.72 2jqa h THR 70 N 4.06 0.00 -2.15 0.00 2.02 -0.14 -3.36 112.91 113.34 2jqa h THR 70 Ca -0.50 -0.28 -0.28 0.00 0.77 0.00 0.00 66.41 66.12 2jqa h THR 70 Cb 1.21 1.07 -0.33 0.00 -1.74 0.00 0.00 68.15 68.36 2jqa h THR 70 CO 0.64 0.00 -0.60 -0.44 0.37 0.00 0.00 175.52 175.49 2jqa s SER 71 N -4.58 1.26 -0.22 4.18 0.01 0.11 -4.97 113.70 109.49 2jqa s SER 71 Ca 0.03 -0.44 -0.29 0.00 1.31 0.00 0.00 55.95 56.56 2jqa s SER 71 Cb 0.09 0.63 -0.01 0.00 0.21 0.00 0.00 66.02 66.95 2jqa s SER 71 CO 0.42 -0.36 1.26 -2.16 0.41 0.00 0.00 173.24 172.81 2jqa s PRO 72 N 2.40 4.12 -1.01 12.44 0.04 -1.26 -1.56 135.00 150.17 2jqa s PRO 72 Ca 0.09 1.49 -0.09 0.00 0.04 0.00 0.00 61.00 62.53 2jqa s PRO 72 Cb -0.14 -3.80 0.25 0.00 0.04 0.00 0.00 34.50 30.85 2jqa s PRO 72 CO -0.25 -0.85 0.97 -1.64 0.04 0.00 0.00 177.00 175.27 2jqa s MET 73 N 3.72 3.90 -0.19 4.56 -1.94 0.49 -4.99 119.30 124.86 2jqa s MET 73 Ca 0.55 -3.05 -0.29 0.00 -1.71 0.00 0.00 55.69 51.18 2jqa s MET 73 Cb -0.19 -4.42 -0.00 0.00 2.01 0.00 0.00 34.83 32.22 2jqa s MET 73 CO 0.17 -1.25 1.14 -0.48 -0.01 0.00 0.00 175.02 174.59 2jqa s LEU 74 N -0.94 4.15 0.12 -0.03 -0.00 -1.26 -0.96 118.68 119.75 2jqa s LEU 74 Ca 0.27 1.54 -0.25 0.00 -0.00 0.00 0.00 54.13 55.69 2jqa s LEU 74 Cb -0.10 -3.54 0.07 0.00 -0.00 0.00 0.00 46.19 42.62 2jqa s LEU 74 CO -0.09 -0.70 0.85 0.00 -0.00 0.00 0.00 176.35 176.41 2jqa s MET 75 N 3.23 1.16 -0.24 1.48 0.23 -1.24 -4.05 119.30 119.86 2jqa s MET 75 Ca 0.49 -0.55 -0.27 0.00 -1.03 0.00 0.00 55.69 54.33 2jqa s MET 75 Cb -0.18 0.45 0.14 0.00 -1.53 0.00 0.00 34.83 33.71 2jqa s MET 75 CO 0.11 -0.52 1.08 0.95 -2.03 0.00 0.00 175.02 174.61 2jqa s THR 76 N -3.39 0.00 0.00 3.16 -4.23 -1.25 -1.96 115.64 107.97 2jqa s THR 76 Ca 0.08 0.00 0.00 0.00 -1.18 0.00 0.00 61.69 60.59 2jqa s THR 76 Cb -0.02 -1.00 0.00 0.00 1.34 0.00 0.00 72.50 72.82 2jqa s THR 76 CO -0.03 0.00 0.00 0.35 -0.54 0.00 0.00 174.62 174.40 2jqa n THR 77 N 1.47 0.00 -2.59 3.99 -2.24 0.63 -2.48 114.28 113.06 2jqa n THR 77 Ca -0.11 0.00 -0.41 0.00 -2.27 0.00 0.00 64.05 61.26 2jqa n THR 77 Cb 0.57 0.00 -0.04 0.00 -2.10 0.00 0.00 70.33 68.76 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 3.32 4.22 0.00 4.28 -4.23 -1.24 -1.72 115.64 120.27 2jqa s THR 78 Ca 0.00 1.79 0.00 0.00 -1.18 0.00 0.00 61.69 62.30 2jqa s THR 78 Cb 0.00 -4.14 0.00 0.00 1.34 0.00 0.00 72.50 69.70 2jqa s THR 78 CO 0.00 0.25 0.00 1.57 -0.54 0.00 0.00 174.62 175.90 2jqa n HIS 79 N 2.96 0.00 -1.10 3.99 -0.00 -1.15 -4.44 115.22 115.48 2jqa n HIS 79 Ca 0.04 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.22 2jqa n HIS 79 Cb 0.48 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.35 2jqa n HIS 79 CO 0.00 0.00 0.00 0.45 0.46 0.00 0.00 176.34 177.25 2jqa n SER 80 N -0.05 0.04 -1.92 0.26 2.88 -0.79 -4.81 113.62 109.23 2jqa n SER 80 Ca 0.00 0.00 -0.07 0.00 -1.33 0.00 0.00 58.87 57.47 2jqa n SER 80 Cb 0.00 0.00 -0.10 0.00 -0.75 0.00 0.00 64.21 63.36 2jqa n SER 80 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2jqa n GLY 81 N 0.00 2.56 0.00 0.46 0.00 -1.26 -2.95 105.19 104.00 2jqa n GLY 81 Ca 0.00 -0.73 0.00 0.00 0.00 0.00 0.00 46.02 45.29 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 2.28 0.00 3.63 -0.02 0.00 -1.26 -4.92 105.19 104.90 2jqa n GLY 82 Ca 0.26 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.22 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 0.00 0.27 -0.28 1.61 0.00 -1.15 -4.91 119.30 114.84 2jqa s MET 83 Ca 0.00 0.21 -0.22 0.00 0.00 0.00 0.00 55.69 55.68 2jqa s MET 83 Cb 0.00 0.13 0.10 0.00 0.00 0.00 0.00 34.83 35.06 2jqa s MET 83 CO 0.00 -0.06 0.86 0.00 0.00 0.00 0.00 175.02 175.82 2jqa s ALA 84 N -0.34 -1.93 0.00 4.11 0.00 -1.26 -1.88 121.76 120.46 2jqa s ALA 84 Ca 0.05 2.07 0.00 0.00 0.00 0.00 0.00 51.96 54.08 2jqa s ALA 84 Cb -0.03 -1.39 0.00 0.00 0.00 0.00 0.00 23.12 21.70 2jqa s ALA 84 CO -0.09 -0.31 0.00 0.41 0.00 0.00 0.00 175.76 175.77 2jqa n GLY 85 N 2.95 4.57 3.09 0.00 0.00 -0.70 -4.93 105.19 110.17 2jqa n GLY 85 Ca -0.15 -0.69 -0.10 0.00 0.00 0.00 0.00 46.02 45.08 2jqa n GLY 85 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 2jqa s MET 86 N 3.33 0.50 0.69 1.61 0.00 -1.24 -3.67 119.30 120.53 2jqa s MET 86 Ca 0.00 -0.61 -0.16 0.00 0.00 0.00 0.00 55.69 54.92 2jqa s MET 86 Cb 0.00 0.20 -0.02 0.00 0.00 0.00 0.00 34.83 35.00 2jqa s MET 86 CO 0.00 -0.12 0.77 0.36 0.00 0.00 0.00 175.02 176.03 2jqa n LYS 87 N 1.15 0.48 0.00 3.16 -0.00 -1.04 -4.66 118.16 117.25 2jqa n LYS 87 Ca -0.21 0.21 0.00 0.00 -0.00 0.00 0.00 58.31 58.31 2jqa n LYS 87 Cb 0.57 -2.03 0.00 0.00 -0.00 0.00 0.00 35.03 33.57 2jqa n LYS 87 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 177.40 177.28 2jqa n MET 88 N -1.20 0.00 -0.75 -1.58 1.56 -1.26 -4.93 117.12 108.96 2jqa n MET 88 Ca 0.12 0.00 -0.21 0.00 -0.27 0.00 0.00 57.70 57.34 2jqa n MET 88 Cb 0.49 0.00 -0.07 0.00 2.15 0.00 0.00 33.22 35.79 2jqa n MET 88 CO 0.00 0.00 0.00 1.33 -0.73 0.00 0.00 175.97 176.57 2jqa n VAL 89 N 0.00 0.00 -2.56 1.12 0.24 -1.26 -3.83 118.33 112.04 2jqa n VAL 89 Ca 0.00 0.00 -0.42 0.00 -2.04 0.00 0.00 64.34 61.88 2jqa n VAL 89 Cb 0.00 -0.25 -0.03 0.00 -1.47 0.00 0.00 33.84 32.09 2jqa n VAL 89 CO 0.00 0.00 0.00 -2.16 -2.14 0.00 0.00 176.83 172.53 2jqa s PRO 90 N 4.48 4.39 0.63 7.34 0.04 -1.26 -4.90 135.00 145.71 2jqa s PRO 90 Ca 0.68 1.55 -0.13 0.00 0.04 0.00 0.00 61.00 63.13 2jqa s PRO 90 Cb -0.63 -3.54 -0.02 0.00 0.04 0.00 0.00 34.50 30.34 2jqa s PRO 90 CO 0.25 -0.38 1.05 1.67 0.04 0.00 0.00 177.00 179.63 2jqa s TRP 91 N 2.08 3.16 -0.34 0.56 -2.14 -1.26 -4.71 118.94 116.28 2jqa s TRP 91 Ca 0.53 1.45 0.14 0.00 2.66 0.00 0.00 56.10 60.88 2jqa s TRP 91 Cb -0.22 -2.90 0.43 0.00 -3.10 0.00 0.00 33.47 27.68 2jqa s TRP 91 CO 0.20 -1.03 1.27 -0.11 -2.66 0.00 0.00 176.95 174.63 2jqa n LEU 92 N -2.49 -0.46 -4.42 -4.66 0.00 -1.26 -5.01 117.00 98.71 2jqa n LEU 92 Ca 0.08 -3.38 -0.33 0.00 0.00 0.00 0.00 56.01 52.37 2jqa n LEU 92 Cb 0.53 0.21 -0.13 0.00 0.00 0.00 0.00 43.42 44.03 2jqa n LEU 92 CO 0.52 1.63 -0.41 -0.89 0.00 0.00 0.00 177.39 178.24 2jqa s THR 93 N -1.23 3.38 -0.27 1.96 2.01 -1.26 -0.52 115.64 119.71 2jqa s THR 93 Ca 0.21 -0.54 -0.13 0.00 0.31 0.00 0.00 61.69 61.54 2jqa s THR 93 Cb 0.41 -2.45 -0.04 0.00 0.01 0.00 0.00 72.50 70.43 2jqa s THR 93 CO -0.06 0.51 0.28 -0.51 -0.69 0.00 0.00 174.62 174.15 2jqa s ILE 94 N 0.38 5.25 -0.20 1.82 -1.16 -0.04 -4.83 121.20 122.41 2jqa s ILE 94 Ca -0.08 0.37 -0.28 0.00 -0.51 0.00 0.00 60.65 60.15 2jqa s ILE 94 Cb -0.15 -3.61 0.00 0.00 0.61 0.00 0.00 42.46 39.31 2jqa s ILE 94 CO 0.04 0.21 0.99 -2.16 -2.81 0.00 0.00 174.94 171.22 2jqa s PRO 95 N 1.85 4.28 -1.01 3.50 0.04 -1.26 -4.02 135.00 138.38 2jqa s PRO 95 Ca 0.11 1.28 -0.25 0.00 0.04 0.00 0.00 61.00 62.18 2jqa s PRO 95 Cb -0.16 -3.62 -0.18 0.00 0.04 0.00 0.00 34.50 30.58 2jqa s PRO 95 CO 0.10 -0.53 1.98 0.00 0.04 0.00 0.00 177.00 178.58 2jqa n ALA 96 N 5.96 1.21 0.00 8.56 0.00 -1.26 -1.70 120.51 133.28 2jqa n ALA 96 Ca 0.10 -2.70 0.00 0.00 0.00 0.00 0.00 53.44 50.83 2jqa n ALA 96 Cb 0.47 -3.46 0.00 0.00 0.00 0.00 0.00 19.45 16.45 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 8.09 0.00 0.04 0.00 1.85 -1.26 -4.86 116.66 120.52 2jqa n ARG 97 Ca 0.44 0.00 0.11 0.00 -1.00 0.00 0.00 57.85 57.40 2jqa n ARG 97 Cb 0.46 0.00 -0.04 0.00 -1.05 0.00 0.00 32.46 31.83 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 0.00 -1.24 0.52 2.89 0.00 -0.69 -5.07 105.19 101.61 2jqa n GLY 98 Ca 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 46.02 45.64 2jqa n GLY 98 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 2jqa n THR 99 N -2.28 -2.36 -2.13 2.61 -1.04 -1.25 -4.89 114.28 102.94 2jqa n THR 99 Ca -0.00 0.76 -0.43 0.00 -2.04 0.00 0.00 64.05 62.34 2jqa n THR 99 Cb 0.51 -1.53 -0.03 0.00 -1.82 0.00 0.00 70.33 67.47 2jqa n THR 99 CO 0.00 0.00 0.00 -0.76 -0.64 0.00 0.00 175.07 173.67 2jqa s LEU 100 N -1.59 4.01 -0.47 -4.42 1.43 -1.26 -4.91 118.68 111.47 2jqa s LEU 100 Ca 0.00 1.74 -0.01 0.00 -1.03 0.00 0.00 54.13 54.83 2jqa s LEU 100 Cb 0.00 -3.53 0.13 0.00 0.03 0.00 0.00 46.19 42.81 2jqa s LEU 100 CO 0.00 -1.14 0.25 -0.89 0.23 0.00 0.00 176.35 174.80 2jqa s THR 101 N 4.80 3.18 -1.05 5.49 2.01 -1.26 -3.45 115.64 125.36 2jqa s THR 101 Ca 0.70 -2.50 -0.04 0.00 0.31 0.00 0.00 61.69 60.16 2jqa s THR 101 Cb -0.26 -3.17 0.30 0.00 0.01 0.00 0.00 72.50 69.38 2jqa s THR 101 CO 0.28 -0.74 1.38 0.18 -0.69 0.00 0.00 174.62 175.02 2jqa n LEU 102 N 4.06 6.09 -4.40 4.42 4.32 -0.77 -4.71 117.00 126.02 2jqa n LEU 102 Ca 0.02 -5.21 -0.20 0.00 -0.02 0.00 0.00 56.01 50.60 2jqa n LEU 102 Cb 0.39 -1.25 -0.10 0.00 -1.62 0.00 0.00 43.42 40.84 2jqa n LEU 102 CO 0.32 1.68 -0.33 -1.10 -1.22 0.00 0.00 177.39 176.74 2jqa s GLN 103 N -2.58 1.50 0.60 3.23 -1.52 -1.22 -0.52 119.66 119.14 2jqa s GLN 103 Ca 0.32 -1.78 0.35 0.00 -1.95 0.00 0.00 55.36 52.30 2jqa s GLN 103 Cb 0.04 -0.88 1.94 0.00 -0.22 0.00 0.00 33.01 33.89 2jqa s GLN 103 CO 0.07 -0.07 2.24 -0.09 -0.25 0.00 0.00 175.29 177.19 2jqa h ARG 104 N 2.30 0.00 -1.01 2.91 1.12 -1.95 0.19 114.38 117.95 2jqa h ARG 104 Ca -0.40 0.00 0.11 0.00 -1.11 0.00 0.00 59.98 58.58 2jqa h ARG 104 Cb 1.23 0.00 -0.08 0.00 -0.01 0.00 0.00 29.97 31.11 2jqa h ARG 104 CO 0.67 0.03 0.64 -0.44 -3.11 0.00 0.00 179.97 177.75 2jqa h ASP 105 N 0.00 0.96 0.00 -3.80 3.32 -1.96 -3.30 116.42 111.64 2jqa h ASP 105 Ca -0.00 0.04 0.00 0.00 0.02 0.00 0.00 57.03 57.09 2jqa h ASP 105 Cb 0.11 -0.16 0.00 0.00 0.22 0.00 0.00 39.33 39.50 2jqa h ASP 105 CO 0.00 0.54 -0.94 0.61 -1.72 0.00 0.00 179.24 177.73 2jqa n GLY 106 N -1.35 -0.09 0.00 2.75 0.00 -0.40 -4.93 105.19 101.17 2jqa n GLY 106 Ca 0.18 -0.20 0.00 0.00 0.00 0.00 0.00 46.02 46.00 2jqa n GLY 106 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2jqa n ASP 107 N -1.53 0.00 -2.74 1.61 2.03 0.55 -0.27 116.55 116.20 2jqa n ASP 107 Ca -0.00 0.00 -0.03 0.00 0.52 0.00 0.00 54.79 55.28 2jqa n ASP 107 Cb 0.17 0.00 0.02 0.00 -0.72 0.00 0.00 41.12 40.58 2jqa n ASP 107 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2jqa n HIS 108 N 0.84 -1.35 -2.99 -0.67 1.44 -0.83 -3.46 115.22 108.20 2jqa n HIS 108 Ca 0.00 -1.08 -0.42 0.00 -2.01 0.00 0.00 57.72 54.21 2jqa n HIS 108 Cb 0.00 0.53 -0.05 0.00 0.12 0.00 0.00 29.99 30.59 2jqa n HIS 108 CO 0.00 0.00 0.00 0.54 -2.81 0.00 0.00 176.34 174.07 2jqa s VAL 109 N -2.19 4.80 0.02 0.61 0.11 -1.03 -3.74 120.40 118.98 2jqa s VAL 109 Ca 0.17 0.96 -0.13 0.00 -2.93 0.00 0.00 61.98 60.05 2jqa s VAL 109 Cb -0.03 -4.15 -0.06 0.00 -1.53 0.00 0.00 36.38 30.62 2jqa s VAL 109 CO 0.05 -0.32 0.40 -0.04 -3.33 0.00 0.00 175.10 171.86 2jqa s MET 110 N 2.94 3.85 -0.67 1.54 -1.94 -0.14 -0.68 119.30 124.21 2jqa s MET 110 Ca 0.30 0.32 0.00 0.00 -1.71 0.00 0.00 55.69 54.61 2jqa s MET 110 Cb -0.14 -3.15 0.17 0.00 2.01 0.00 0.00 34.83 33.72 2jqa s MET 110 CO 0.14 0.65 0.48 -0.51 -0.01 0.00 0.00 175.02 175.77 2jqa s LEU 111 N -1.34 5.02 0.05 -0.03 1.02 0.38 -0.38 118.68 123.40 2jqa s LEU 111 Ca 0.26 -3.24 -0.22 0.00 0.02 0.00 0.00 54.13 50.95 2jqa s LEU 111 Cb -0.16 -1.78 -0.06 0.00 0.02 0.00 0.00 46.19 44.21 2jqa s LEU 111 CO 0.14 -0.25 0.65 -0.32 0.02 0.00 0.00 176.35 176.60 2jqa s MET 112 N -0.62 4.36 -1.06 1.70 1.75 -0.60 -1.62 119.30 123.21 2jqa s MET 112 Ca 0.20 0.87 -0.03 0.00 -1.25 0.00 0.00 55.69 55.49 2jqa s MET 112 Cb -0.16 -3.31 -0.03 0.00 2.84 0.00 0.00 34.83 34.17 2jqa s MET 112 CO -0.07 0.46 0.90 0.41 -0.65 0.00 0.00 175.02 176.07 2jqa n GLY 113 N 2.11 -0.63 0.14 2.11 0.00 -1.19 -0.71 105.19 107.01 2jqa n GLY 113 Ca -0.07 0.27 -0.01 0.00 0.00 0.00 0.00 46.02 46.21 2jqa n GLY 113 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 2jqa n LEU 114 N -3.56 0.00 0.11 0.99 7.94 0.09 -0.67 117.00 121.91 2jqa n LEU 114 Ca -0.18 -0.04 0.00 0.00 -1.11 0.00 0.00 56.01 54.68 2jqa n LEU 114 Cb 0.64 -0.04 0.00 0.00 0.53 0.00 0.00 43.42 44.54 2jqa n LEU 114 CO 0.56 -1.55 0.00 2.29 -1.11 0.00 0.00 177.39 177.58 2jqa n LYS 115 N -2.16 0.00 -2.66 1.96 2.85 -1.26 -4.83 118.16 112.06 2jqa n LYS 115 Ca 0.01 0.00 -0.43 0.00 -1.05 0.00 0.00 58.31 56.84 2jqa n LYS 115 Cb 0.03 0.00 -0.02 0.00 -0.65 0.00 0.00 35.03 34.39 2jqa n LYS 115 CO 0.00 0.00 0.00 0.50 -0.05 0.00 0.00 177.40 177.85 2jqa s ARG 116 N -1.56 4.27 0.09 -1.58 3.52 -1.26 -5.04 118.95 117.39 2jqa s ARG 116 Ca 0.00 1.37 -0.31 0.00 -0.13 0.00 0.00 55.73 56.66 2jqa s ARG 116 Cb 0.00 -3.63 -0.07 0.00 -1.56 0.00 0.00 34.95 29.69 2jqa s ARG 116 CO 0.00 -0.61 1.30 -1.25 -0.81 0.00 0.00 175.30 173.93 2jqa s PRO 117 N 3.12 4.37 0.33 5.12 0.04 -1.26 -5.03 135.00 141.69 2jqa s PRO 117 Ca 0.44 1.92 0.07 0.00 0.04 0.00 0.00 61.00 63.48 2jqa s PRO 117 Cb -0.15 -3.30 -0.03 0.00 0.04 0.00 0.00 34.50 31.06 2jqa s PRO 117 CO 0.07 -0.35 0.27 -0.51 0.04 0.00 0.00 177.00 176.52 2jqa s LEU 118 N 1.10 3.59 0.12 -3.56 1.02 -1.26 -4.96 118.68 114.72 2jqa s LEU 118 Ca 0.62 -0.50 0.09 0.00 0.02 0.00 0.00 54.13 54.36 2jqa s LEU 118 Cb -0.33 -2.19 -0.04 0.00 0.02 0.00 0.00 46.19 43.65 2jqa s LEU 118 CO 0.30 -0.33 -0.21 -0.75 0.02 0.00 0.00 176.35 175.38 2jqa s LYS 119 N -3.97 1.20 0.06 1.70 2.47 -1.26 -3.22 119.74 116.72 2jqa s LYS 119 Ca 0.40 -1.24 -0.04 0.00 -1.56 0.00 0.00 55.97 53.53 2jqa s LYS 119 Cb -0.06 -1.47 0.07 0.00 -1.46 0.00 0.00 37.83 34.91 2jqa s LYS 119 CO 0.26 0.34 0.40 1.55 0.16 0.00 0.00 175.35 178.06 2jqa n VAL 120 N 0.90 -0.13 0.60 4.02 3.14 -1.26 -1.20 118.33 124.40 2jqa n VAL 120 Ca -0.18 0.60 0.11 0.00 -2.96 0.00 0.00 64.34 61.92 2jqa n VAL 120 Cb 0.54 -0.80 0.15 0.00 -1.06 0.00 0.00 33.84 32.66 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 -1.13 1.27 3.77 7.55 0.00 -1.26 -2.70 105.19 112.69 2jqa n GLY 121 Ca 0.03 -0.67 -0.38 0.00 0.00 0.00 0.00 46.02 45.00 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 -1.64 3.96 -0.12 1.61 2.12 -0.34 -4.74 118.70 119.56 2jqa s GLU 122 Ca 0.31 1.88 -0.09 0.00 0.36 0.00 0.00 54.97 57.44 2jqa s GLU 122 Cb 0.20 -2.62 -0.04 0.00 0.26 0.00 0.00 34.13 31.92 2jqa s GLU 122 CO 0.29 -0.41 0.17 0.99 -0.54 0.00 0.00 175.26 175.76 2jqa s THR 123 N -1.41 5.43 0.02 -1.70 2.01 -1.26 -0.75 115.64 117.97 2jqa s THR 123 Ca 0.59 0.29 -0.15 0.00 0.31 0.00 0.00 61.69 62.73 2jqa s THR 123 Cb -0.32 -3.45 0.02 0.00 0.01 0.00 0.00 72.50 68.76 2jqa s THR 123 CO 0.40 0.58 0.31 0.54 -0.69 0.00 0.00 174.62 175.76 2jqa s VAL 124 N -0.77 0.07 -0.20 3.82 0.11 0.51 -4.97 120.40 118.97 2jqa s VAL 124 Ca 0.15 -0.57 -0.22 0.00 -2.93 0.00 0.00 61.98 58.40 2jqa s VAL 124 Cb -0.12 -0.80 -0.02 0.00 -1.53 0.00 0.00 36.38 33.91 2jqa s VAL 124 CO 0.04 -0.32 0.70 0.20 -3.33 0.00 0.00 175.10 172.40 2jqa s ASN 125 N -1.72 6.76 0.10 3.54 0.02 -1.26 -0.49 114.94 121.88 2jqa s ASN 125 Ca -0.09 0.92 0.07 0.00 -1.02 0.00 0.00 52.86 52.75 2jqa s ASN 125 Cb -0.03 -2.38 -0.03 0.00 0.02 0.00 0.00 41.25 38.83 2jqa s ASN 125 CO 0.00 -0.34 -0.18 -0.51 0.02 0.00 0.00 177.10 176.09 2jqa s ILE 126 N 2.14 1.54 -0.43 0.60 -1.16 -0.43 -4.80 121.20 118.66 2jqa s ILE 126 Ca 0.31 -1.54 -0.10 0.00 -0.51 0.00 0.00 60.65 58.82 2jqa s ILE 126 Cb -0.16 -1.46 0.08 0.00 0.61 0.00 0.00 42.46 41.53 2jqa s ILE 126 CO 0.10 -0.16 0.28 -0.89 -2.81 0.00 0.00 174.94 171.46 2jqa s THR 127 N -1.37 4.37 -0.55 4.00 2.01 -0.13 -0.34 115.64 123.62 2jqa s THR 127 Ca 0.05 -1.36 0.03 0.00 0.31 0.00 0.00 61.69 60.72 2jqa s THR 127 Cb -0.09 -3.67 0.41 0.00 0.01 0.00 0.00 72.50 69.16 2jqa s THR 127 CO 0.04 -0.52 1.46 -0.11 -0.69 0.00 0.00 174.62 174.80 2jqa n LEU 128 N 4.96 5.81 -4.63 4.42 7.94 0.04 -1.89 117.00 133.64 2jqa n LEU 128 Ca -0.10 -4.96 -0.43 0.00 -1.11 0.00 0.00 56.01 49.41 2jqa n LEU 128 Cb 0.43 -0.66 -0.02 0.00 0.53 0.00 0.00 43.42 43.69 2jqa n LEU 128 CO 0.40 2.02 1.34 -0.75 -1.11 0.00 0.00 177.39 179.29 2jqa s LYS 129 N -3.73 3.85 0.75 1.96 2.20 -1.26 -4.46 119.74 119.06 2jqa s LYS 129 Ca 0.51 1.67 -0.14 0.00 -0.36 0.00 0.00 55.97 57.65 2jqa s LYS 129 Cb 0.42 -4.01 0.05 0.00 -1.51 0.00 0.00 37.83 32.79 2jqa s LYS 129 CO -0.20 -1.22 1.16 0.00 -0.36 0.00 0.00 175.35 174.73 2jqa s ALA 130 N 4.97 2.10 0.02 3.13 0.00 -1.26 -2.84 121.76 127.88 2jqa s ALA 130 Ca 0.70 0.69 -0.06 0.00 0.00 0.00 0.00 51.96 53.29 2jqa s ALA 130 Cb -0.25 -3.41 -0.03 0.00 0.00 0.00 0.00 23.12 19.43 2jqa s ALA 130 CO 0.28 -1.88 1.10 0.00 0.00 0.00 0.00 175.76 175.26 2jqa h THR 131 N -0.58 0.00 -2.01 0.00 1.03 -1.88 -3.33 112.91 106.14 2jqa h THR 131 Ca -0.46 0.00 -0.64 0.00 -0.01 0.00 0.00 66.41 65.29 2jqa h THR 131 Cb 1.27 0.00 -0.38 0.00 -1.07 0.00 0.00 68.15 67.97 2jqa h THR 131 CO 0.49 0.00 -0.21 0.47 -0.01 0.00 0.00 175.52 176.26 2jqa n ASP 132 N -2.88 5.35 0.00 0.00 9.92 -1.26 -4.65 116.55 123.03 2jqa n ASP 132 Ca -0.02 -3.72 0.00 0.00 -0.53 0.00 0.00 54.79 50.52 2jqa n ASP 132 Cb 0.08 -0.68 0.00 0.00 -0.64 0.00 0.00 41.12 39.88 2jqa n ASP 132 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 2jqa n GLY 133 N -0.33 1.00 2.82 0.44 0.00 -1.25 -5.08 105.19 102.79 2jqa n GLY 133 Ca 0.39 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.39 2jqa n GLY 133 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2jqa n ARG 134 N 0.00 -1.66 -0.29 1.61 5.12 -1.25 -4.66 116.66 115.52 2jqa n ARG 134 Ca 0.00 0.47 0.21 0.00 -1.93 0.00 0.00 57.85 56.60 2jqa n ARG 134 Cb 0.20 -4.74 0.51 0.00 -1.16 0.00 0.00 32.46 27.27 2jqa n ARG 134 CO 0.00 0.00 0.00 1.79 -1.93 0.00 0.00 177.63 177.49 2jqa h THR 135 N 0.00 0.59 0.00 0.55 1.35 -1.85 -3.46 112.91 110.10 2jqa h THR 135 Ca -0.02 -0.14 0.00 0.00 -0.55 0.00 0.00 66.41 65.70 2jqa h THR 135 Cb 0.87 0.16 0.00 0.00 -1.73 0.00 0.00 68.15 67.45 2jqa h THR 135 CO 0.04 0.07 0.00 0.00 -0.25 0.00 0.00 175.52 175.38 2jqa n LEU 136 N -4.56 0.00 -4.59 3.87 -0.00 -1.26 -4.37 117.00 106.09 2jqa n LEU 136 Ca 0.23 0.00 -0.42 0.00 -0.00 0.00 0.00 56.01 55.82 2jqa n LEU 136 Cb 0.81 0.00 -0.03 0.00 -0.00 0.00 0.00 43.42 44.20 2jqa n LEU 136 CO 0.28 0.00 1.68 0.21 -0.00 0.00 0.00 177.39 179.56 2jqa s ASN 137 N 0.00 5.58 0.14 1.45 2.47 -1.26 -0.78 114.94 122.54 2jqa s ASN 137 Ca 0.00 1.40 0.09 0.00 0.42 0.00 0.00 52.86 54.77 2jqa s ASN 137 Cb 0.00 -2.52 -0.04 0.00 -1.45 0.00 0.00 41.25 37.24 2jqa s ASN 137 CO 0.00 -1.94 -0.22 -0.69 -3.72 0.00 0.00 177.10 170.53 2jqa s VAL 138 N 7.95 1.94 -0.81 -5.21 1.01 0.54 -4.98 120.40 120.83 2jqa s VAL 138 Ca 0.87 -1.75 -0.21 0.00 0.00 0.00 0.00 61.98 60.89 2jqa s VAL 138 Cb -0.25 -1.80 0.09 0.00 0.00 0.00 0.00 36.38 34.42 2jqa s VAL 138 CO 0.32 -0.10 1.11 0.00 0.00 0.00 0.00 175.10 176.44 2jqa s ALA 139 N -1.43 3.13 0.93 5.51 0.00 -1.26 -1.32 121.76 127.33 2jqa s ALA 139 Ca 0.12 -2.21 -0.12 0.00 0.00 0.00 0.00 51.96 49.75 2jqa s ALA 139 Cb -0.09 -4.04 0.15 0.00 0.00 0.00 0.00 23.12 19.14 2jqa s ALA 139 CO 0.06 -3.00 1.13 0.00 0.00 0.00 0.00 175.76 173.95 2jqa s ALA 140 N 3.78 1.60 0.25 0.00 0.00 0.35 -4.84 121.76 122.91 2jqa s ALA 140 Ca 0.30 -0.51 0.05 0.00 0.00 0.00 0.00 51.96 51.80 2jqa s ALA 140 Cb -0.10 -3.04 -0.05 0.00 0.00 0.00 0.00 23.12 19.93 2jqa s ALA 140 CO 0.00 -2.42 -0.03 0.99 0.00 0.00 0.00 175.76 174.31 2jqa s THR 141 N -3.22 1.31 0.51 0.00 2.01 -0.70 -0.36 115.64 115.18 2jqa s THR 141 Ca 0.64 -2.07 -0.02 0.00 0.31 0.00 0.00 61.69 60.55 2jqa s THR 141 Cb -0.15 -2.40 0.01 0.00 0.01 0.00 0.00 72.50 69.97 2jqa s THR 141 CO 0.54 -0.31 0.77 -0.69 -0.69 0.00 0.00 174.62 174.24 2jqa s VAL 142 N -3.23 3.72 -0.41 3.82 1.01 0.07 -1.01 120.40 124.36 2jqa s VAL 142 Ca 0.29 -0.33 0.05 0.00 0.00 0.00 0.00 61.98 61.99 2jqa s VAL 142 Cb 0.05 -3.41 0.17 0.00 0.00 0.00 0.00 36.38 33.18 2jqa s VAL 142 CO 0.10 -0.34 0.50 -0.75 0.00 0.00 0.00 175.10 174.61 2jqa s LYS 143 N -4.74 0.78 1.01 2.72 2.20 -1.05 -4.51 119.74 116.14 2jqa s LYS 143 Ca 0.51 -0.78 0.00 0.00 -0.36 0.00 0.00 55.97 55.34 2jqa s LYS 143 Cb -0.10 -0.41 0.00 0.00 -1.51 0.00 0.00 37.83 35.81 2jqa s LYS 143 CO 0.41 -1.23 0.00 0.36 -0.36 0.00 0.00 175.35 174.53 2jqa n LYS 144 N 4.03 -1.17 0.00 4.03 2.85 -1.25 -4.82 118.16 121.84 2jqa n LYS 144 Ca 0.13 0.77 0.00 0.00 -1.05 0.00 0.00 58.31 58.16 2jqa n LYS 144 Cb 0.51 -1.42 0.00 0.00 -0.65 0.00 0.00 35.03 33.46 2jqa n LYS 144 CO 0.00 0.00 0.00 0.27 -0.05 0.00 0.00 177.40 177.62 2jqa n ASN 145 N -2.85 -0.42 0.13 -5.58 0.23 -1.26 -0.36 115.26 105.16 2jqa n ASN 145 Ca 0.00 -0.31 0.00 0.00 -0.53 0.00 0.00 54.58 53.74 2jqa n ASN 145 Cb 0.26 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 37.96 2jqa n ASN 145 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 2jqa n ILE 146 N -1.44 0.00 -0.10 1.53 0.00 -1.26 -4.74 119.36 113.36 2jqa n ILE 146 Ca 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 62.75 62.61 2jqa n ILE 146 Cb 0.00 -0.30 -0.05 0.00 0.00 0.00 0.00 39.64 39.29 2jqa n ILE 146 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 176.55 177.76 2jqa n GLU 147 N -3.18 0.52 -4.42 9.51 2.13 -1.26 -4.96 120.64 118.99 2jqa n GLU 147 Ca 0.00 0.39 -0.34 0.00 0.66 0.00 0.00 57.16 57.87 2jqa n GLU 147 Cb 0.00 -1.58 -0.14 0.00 0.27 0.00 0.00 31.44 29.98 2jqa n GLU 147 CO 0.00 0.00 0.00 0.20 -0.41 0.00 0.00 177.13 176.92 2jqa s GLY 148 N -4.81 1.54 0.00 8.31 0.00 -1.26 -5.24 107.32 105.87 2jqa s GLY 148 Ca -0.26 -1.02 0.05 0.00 0.00 0.00 0.00 44.72 43.49 2jqa s GLY 148 CO 0.41 0.07 0.66 -2.13 0.00 0.00 0.00 173.10 172.10