#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1je3 n GLY 2 N 0.00 2.36 3.24 3.03 0.00 -1.26 -4.84 105.19 107.71 1je3 n GLY 2 Ca 0.00 -0.37 -0.23 0.00 0.00 0.00 0.00 46.02 45.42 1je3 n GLY 2 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1je3 s SER 3 N -0.15 2.28 0.00 1.61 0.01 -1.26 -5.08 113.70 111.11 1je3 s SER 3 Ca 0.21 -0.59 0.00 0.00 1.31 0.00 0.00 55.95 56.88 1je3 s SER 3 Cb 0.17 -0.14 0.00 0.00 0.21 0.00 0.00 66.02 66.25 1je3 s SER 3 CO 0.05 0.07 0.00 -0.24 0.41 0.00 0.00 173.24 173.54 1je3 n SER 4 N 1.48 0.00 -0.79 2.44 2.88 -1.26 -4.87 113.62 113.50 1je3 n SER 4 Ca -0.19 0.00 0.07 0.00 -1.33 0.00 0.00 58.87 57.43 1je3 n SER 4 Cb 0.54 -0.05 0.22 0.00 -0.75 0.00 0.00 64.21 64.16 1je3 n SER 4 CO 0.00 0.00 0.00 1.41 -1.23 0.00 0.00 175.04 175.22 1je3 n HIS 5 N -2.07 0.76 -1.46 0.66 -0.00 -1.26 -5.03 115.22 106.82 1je3 n HIS 5 Ca 0.00 -0.74 -0.34 0.00 -0.00 0.00 0.00 57.72 56.63 1je3 n HIS 5 Cb 0.00 -0.21 0.09 0.00 -0.00 0.00 0.00 29.99 29.87 1je3 n HIS 5 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 1je3 s HIS 6 N -2.18 2.05 -1.16 4.41 4.02 -1.26 -4.90 115.29 116.27 1je3 s HIS 6 Ca 0.35 1.59 0.27 0.00 1.02 0.00 0.00 55.06 58.29 1je3 s HIS 6 Cb 0.26 -3.49 1.21 0.00 -1.02 0.00 0.00 32.58 29.54 1je3 s HIS 6 CO 0.11 -2.63 1.87 0.72 1.02 0.00 0.00 174.74 175.83 1je3 n HIS 7 N -2.64 0.00 -3.71 1.40 -0.00 -1.26 -4.65 115.22 104.36 1je3 n HIS 7 Ca 0.14 0.00 -0.21 0.00 -0.00 0.00 0.00 57.72 57.65 1je3 n HIS 7 Cb 0.50 -0.42 -0.18 0.00 -0.00 0.00 0.00 29.99 29.89 1je3 n HIS 7 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 1je3 s HIS 8 N -2.84 0.29 0.00 4.41 4.02 -1.26 -5.14 115.29 114.77 1je3 s HIS 8 Ca 0.17 0.10 0.00 0.00 1.02 0.00 0.00 55.06 56.35 1je3 s HIS 8 Cb 0.18 -0.60 0.00 0.00 -1.02 0.00 0.00 32.58 31.13 1je3 s HIS 8 CO 0.45 -0.24 0.00 -2.39 1.02 0.00 0.00 174.74 173.58 1je3 n HIS 9 N 5.24 -0.11 -2.27 1.40 -0.00 -1.26 -4.96 115.22 113.25 1je3 n HIS 9 Ca -0.05 0.00 -0.33 0.00 -0.00 0.00 0.00 57.72 57.34 1je3 n HIS 9 Cb 0.50 0.00 -0.04 0.00 -0.00 0.00 0.00 29.99 30.45 1je3 n HIS 9 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 1je3 s HIS 10 N 1.24 2.14 0.00 -1.40 5.65 -1.26 -4.89 115.29 116.77 1je3 s HIS 10 Ca 0.00 -0.06 0.00 0.00 0.25 0.00 0.00 55.06 55.25 1je3 s HIS 10 Cb 0.00 -4.33 0.00 0.00 -1.18 0.00 0.00 32.58 27.07 1je3 s HIS 10 CO 0.00 -1.79 0.00 0.43 -0.65 0.00 0.00 174.74 172.73 1je3 n SER 11 N 11.75 1.70 -3.89 9.88 7.64 -1.26 -5.02 113.62 134.42 1je3 n SER 11 Ca 0.38 -0.05 -0.42 0.00 1.01 0.00 0.00 58.87 59.79 1je3 n SER 11 Cb 0.48 0.00 -0.01 0.00 -1.01 0.00 0.00 64.21 63.68 1je3 n SER 11 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 1je3 n SER 12 N -0.06 3.86 -3.28 6.43 2.88 -1.26 -4.73 113.62 117.47 1je3 n SER 12 Ca 0.00 -2.83 -0.25 0.00 -1.33 0.00 0.00 58.87 54.46 1je3 n SER 12 Cb 0.00 -1.61 -0.07 0.00 -0.75 0.00 0.00 64.21 61.78 1je3 n SER 12 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1je3 n GLY 13 N 4.43 4.03 0.19 0.46 0.00 -1.26 -4.85 105.19 108.19 1je3 n GLY 13 Ca 0.51 -2.23 -0.13 0.00 0.00 0.00 0.00 46.02 44.17 1je3 n GLY 13 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 1je3 n LEU 14 N 0.95 2.46 -4.82 0.99 -0.00 -1.26 -5.01 117.00 110.31 1je3 n LEU 14 Ca 0.26 0.00 -0.32 0.00 -0.00 0.00 0.00 56.01 55.95 1je3 n LEU 14 Cb 0.47 -0.54 -0.06 0.00 -0.00 0.00 0.00 43.42 43.29 1je3 n LEU 14 CO 0.30 0.65 -0.22 0.68 -0.00 0.00 0.00 177.39 178.79 1je3 s VAL 15 N -2.32 4.88 0.00 1.47 -7.23 -1.26 -5.12 120.40 110.82 1je3 s VAL 15 Ca -0.22 -0.47 0.00 0.00 -1.81 0.00 0.00 61.98 59.48 1je3 s VAL 15 Cb 0.07 -3.30 0.00 0.00 0.56 0.00 0.00 36.38 33.71 1je3 s VAL 15 CO 0.35 0.25 0.00 -0.81 -0.31 0.00 0.00 175.10 174.58 1je3 n PRO 16 N 0.81 1.51 -2.04 4.82 -0.04 -1.26 -4.80 135.00 134.01 1je3 n PRO 16 Ca -0.10 0.00 -0.28 0.00 -0.04 0.00 0.00 63.50 63.08 1je3 n PRO 16 Cb 0.52 0.00 -0.05 0.00 -0.04 0.00 0.00 33.50 33.93 1je3 n PRO 16 CO 0.00 0.00 0.00 1.03 -0.04 0.00 0.00 175.50 176.49 1je3 s ARG 17 N 0.00 2.55 -0.38 0.54 0.52 -1.26 -4.90 118.95 116.03 1je3 s ARG 17 Ca 0.00 -0.16 0.03 0.00 -0.52 0.00 0.00 55.73 55.08 1je3 s ARG 17 Cb 0.00 -4.97 0.11 0.00 0.52 0.00 0.00 34.95 30.60 1je3 s ARG 17 CO 0.00 -3.32 0.10 0.20 0.02 0.00 0.00 175.30 172.31 1je3 s GLY 18 N 8.10 1.93 0.00 -3.53 0.00 -1.26 -5.01 107.32 107.55 1je3 s GLY 18 Ca 0.70 -2.59 0.00 0.00 0.00 0.00 0.00 44.72 42.83 1je3 s GLY 18 CO 0.02 1.06 0.77 1.44 0.00 0.00 0.00 173.10 176.39 1je3 n SER 19 N 4.06 0.00 -3.39 1.64 7.64 -1.26 -4.94 113.62 117.37 1je3 n SER 19 Ca 0.04 0.87 -0.16 0.00 1.01 0.00 0.00 58.87 60.62 1je3 n SER 19 Cb 0.40 -0.47 -0.03 0.00 -1.01 0.00 0.00 64.21 63.10 1je3 n SER 19 CO 0.00 0.00 0.00 1.41 -3.01 0.00 0.00 175.04 173.44 1je3 n HIS 20 N -1.91 0.21 -0.39 1.43 8.25 -1.26 -5.16 115.22 116.40 1je3 n HIS 20 Ca 0.00 -1.26 0.00 0.00 -0.26 0.00 0.00 57.72 56.20 1je3 n HIS 20 Cb 0.00 -0.19 0.00 0.00 1.12 0.00 0.00 29.99 30.92 1je3 n HIS 20 CO 0.00 0.00 0.00 -1.33 0.64 0.00 0.00 176.34 175.65 1je3 n MET 21 N -0.77 0.49 -3.24 -0.41 2.81 -1.26 -5.03 117.12 109.71 1je3 n MET 21 Ca -0.09 0.00 -0.26 0.00 -1.81 0.00 0.00 57.70 55.55 1je3 n MET 21 Cb 0.33 0.00 -0.06 0.00 -0.71 0.00 0.00 33.22 32.77 1je3 n MET 21 CO 0.00 0.00 0.00 1.63 1.51 0.00 0.00 175.97 179.11 1je3 n LYS 22 N -0.47 2.22 -0.72 0.03 4.01 -1.26 -4.84 118.16 117.13 1je3 n LYS 22 Ca 0.00 -4.33 0.02 0.00 -0.51 0.00 0.00 58.31 53.49 1je3 n LYS 22 Cb 0.00 -2.01 0.20 0.00 -0.51 0.00 0.00 35.03 32.71 1je3 n LYS 22 CO 0.00 0.00 0.00 0.27 -1.11 0.00 0.00 177.40 176.56 1je3 n ASN 23 N 0.63 2.06 -4.82 4.39 6.94 -1.26 -5.03 115.26 118.16 1je3 n ASN 23 Ca 0.28 -3.88 -0.25 0.00 -0.02 0.00 0.00 54.58 50.71 1je3 n ASN 23 Cb 0.45 -0.55 -0.04 0.00 -2.36 0.00 0.00 39.78 37.28 1je3 n ASN 23 CO 0.00 0.00 0.00 -0.63 -1.03 0.00 0.00 177.26 175.60 1je3 s ILE 24 N -3.31 2.03 0.05 1.53 1.09 -1.26 -5.06 121.20 116.27 1je3 s ILE 24 Ca 0.40 -1.59 -0.24 0.00 -1.10 0.00 0.00 60.65 58.12 1je3 s ILE 24 Cb 0.38 -2.63 -0.17 0.00 -1.06 0.00 0.00 42.46 38.99 1je3 s ILE 24 CO -0.05 0.00 1.55 0.58 -0.10 0.00 0.00 174.94 176.92 1je3 h VAL 25 N 1.12 1.11 -0.99 2.92 2.07 -1.96 -3.40 116.25 117.11 1je3 h VAL 25 Ca -0.41 -0.42 -0.24 0.00 0.82 0.00 0.00 66.70 66.45 1je3 h VAL 25 Cb 1.28 1.39 0.00 0.00 -1.52 0.00 0.00 31.29 32.44 1je3 h VAL 25 CO 0.64 0.11 0.84 -2.16 0.02 0.00 0.00 177.57 177.01 1je3 s PRO 26 N -5.45 1.85 0.00 1.57 0.04 -1.26 -0.72 135.00 131.03 1je3 s PRO 26 Ca -0.14 0.94 0.00 0.00 0.04 0.00 0.00 61.00 61.84 1je3 s PRO 26 Cb 0.04 -4.69 0.00 0.00 0.04 0.00 0.00 34.50 29.90 1je3 s PRO 26 CO 0.66 -3.86 0.76 -3.47 0.04 0.00 0.00 177.00 171.13 1je3 n ASP 27 N 17.26 0.00 -4.25 6.66 2.03 0.31 -4.85 116.55 133.71 1je3 n ASP 27 Ca 0.42 0.76 -0.14 0.00 0.52 0.00 0.00 54.79 56.34 1je3 n ASP 27 Cb 0.49 -0.26 -0.10 0.00 -0.72 0.00 0.00 41.12 40.53 1je3 n ASP 27 CO 0.00 0.00 0.00 -0.47 -1.92 0.00 0.00 177.20 174.81 1je3 s TYR 28 N -2.03 1.26 0.00 -0.67 5.04 -1.16 -5.01 117.35 114.77 1je3 s TYR 28 Ca 0.00 -1.01 0.02 0.00 -2.44 0.00 0.00 57.07 53.64 1je3 s TYR 28 Cb 0.00 -0.72 -0.01 0.00 0.35 0.00 0.00 41.96 41.58 1je3 s TYR 28 CO 0.00 -0.20 -0.08 -0.98 -1.34 0.00 0.00 175.55 172.96 1je3 s ARG 29 N -3.91 0.58 -0.46 4.97 1.70 -1.26 -2.29 118.95 118.28 1je3 s ARG 29 Ca 0.25 -0.36 0.03 0.00 -0.47 0.00 0.00 55.73 55.18 1je3 s ARG 29 Cb 0.06 -0.53 0.16 0.00 -0.57 0.00 0.00 34.95 34.07 1je3 s ARG 29 CO 0.05 0.14 0.33 -1.17 -1.08 0.00 0.00 175.30 173.57 1je3 s LEU 30 N -0.44 2.23 -0.99 -1.89 1.98 0.63 -4.98 118.68 115.22 1je3 s LEU 30 Ca 0.01 -2.99 -0.02 0.00 -2.89 0.00 0.00 54.13 48.24 1je3 s LEU 30 Cb -0.04 -0.77 0.30 0.00 0.66 0.00 0.00 46.19 46.34 1je3 s LEU 30 CO -0.00 -0.19 1.43 -0.90 -1.89 0.00 0.00 176.35 174.79 1je3 n ASP 31 N 3.00 6.17 0.00 3.68 5.75 -1.25 -0.43 116.55 133.47 1je3 n ASP 31 Ca 0.21 -3.49 0.00 0.00 -0.01 0.00 0.00 54.79 51.50 1je3 n ASP 31 Cb 0.41 -1.14 0.00 0.00 -1.03 0.00 0.00 41.12 39.36 1je3 n ASP 31 CO 0.00 0.00 0.00 0.23 -0.11 0.00 0.00 177.20 177.32 1je3 n MET 32 N 0.91 0.00 -4.14 0.11 2.81 0.05 -4.87 117.12 111.99 1je3 n MET 32 Ca 0.31 0.00 -0.15 0.00 -1.81 0.00 0.00 57.70 56.05 1je3 n MET 32 Cb 0.33 0.00 -0.13 0.00 -0.71 0.00 0.00 33.22 32.71 1je3 n MET 32 CO 0.00 0.00 0.00 0.08 1.51 0.00 0.00 175.97 177.56 1je3 s VAL 33 N 2.04 0.55 -1.42 2.03 1.01 -1.26 -2.94 120.40 120.41 1je3 s VAL 33 Ca 0.00 -0.71 0.06 0.00 0.00 0.00 0.00 61.98 61.33 1je3 s VAL 33 Cb 0.00 -0.55 0.10 0.00 0.00 0.00 0.00 36.38 35.94 1je3 s VAL 33 CO 0.00 -0.12 1.04 0.61 0.00 0.00 0.00 175.10 176.62 1je3 n GLY 34 N 2.15 -0.48 3.72 4.51 0.00 -1.20 -4.74 105.19 109.14 1je3 n GLY 34 Ca -0.18 -0.03 -0.31 0.00 0.00 0.00 0.00 46.02 45.50 1je3 n GLY 34 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1je3 s GLU 35 N -2.58 1.64 -0.75 1.61 -1.05 -1.26 -4.31 118.70 112.00 1je3 s GLU 35 Ca 0.06 1.42 -0.24 0.00 -0.15 0.00 0.00 54.97 56.05 1je3 s GLU 35 Cb 0.04 -1.81 -0.16 0.00 -0.44 0.00 0.00 34.13 31.77 1je3 s GLU 35 CO 0.09 -2.14 2.41 -2.30 0.95 0.00 0.00 175.26 174.26 1je3 n PRO 36 N -3.77 0.57 -3.34 -4.83 -0.02 -1.26 -4.92 135.00 117.42 1je3 n PRO 36 Ca 0.11 -0.39 -0.32 0.00 -2.02 0.00 0.00 63.50 60.88 1je3 n PRO 36 Cb 0.52 -3.03 -0.05 0.00 -0.02 0.00 0.00 33.50 30.92 1je3 n PRO 36 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1je3 h PRO 38 N 2.35 -0.41 -2.09 0.00 0.11 -2.00 -3.35 132.00 126.60 1je3 h PRO 38 Ca -0.47 0.03 -0.57 0.00 0.11 0.00 0.00 66.00 65.10 1je3 h PRO 38 Cb 1.17 0.09 -0.38 0.00 0.11 0.00 0.00 31.00 31.99 1je3 h PRO 38 CO 0.68 -0.27 -1.06 2.48 -0.21 0.00 0.00 178.00 179.62 1je3 n TYR 39 N -5.26 -0.58 0.00 0.65 0.18 -1.26 -5.01 117.16 105.89 1je3 n TYR 39 Ca -0.04 -3.46 0.00 0.00 1.88 0.00 0.00 57.90 56.28 1je3 n TYR 39 Cb 0.33 -0.14 0.00 0.00 -0.38 0.00 0.00 39.34 39.15 1je3 n TYR 39 CO 0.00 0.00 0.00 -0.35 -2.08 0.00 0.00 176.86 174.43 1je3 n PRO 40 N 1.86 0.00 0.00 -3.48 -0.04 -1.26 -4.59 135.00 127.48 1je3 n PRO 40 Ca 0.24 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.70 1je3 n PRO 40 Cb 0.52 0.00 0.01 0.00 -0.04 0.00 0.00 33.50 33.98 1je3 n PRO 40 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1je3 n ALA 41 N -3.00 1.25 -0.37 0.55 0.00 -1.26 -2.93 120.51 114.76 1je3 n ALA 41 Ca 0.00 -0.00 0.34 0.00 0.00 0.00 0.00 53.44 53.78 1je3 n ALA 41 Cb 0.00 -1.01 0.69 0.00 0.00 0.00 0.00 19.45 19.13 1je3 n ALA 41 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1je3 h VAL 42 N 0.00 0.37 -0.09 0.00 2.07 -1.95 0.38 116.25 117.04 1je3 h VAL 42 Ca 0.00 -0.04 -0.12 0.00 0.82 0.00 0.00 66.70 67.36 1je3 h VAL 42 Cb 0.00 0.25 0.01 0.00 -1.52 0.00 0.00 31.29 30.03 1je3 h VAL 42 CO 0.00 0.02 -0.43 0.00 0.02 0.00 0.00 177.57 177.18 1je3 h ALA 43 N 1.45 0.17 -0.44 1.67 0.00 -1.84 -3.12 119.26 117.14 1je3 h ALA 43 Ca 0.63 -0.48 0.08 0.00 0.00 0.00 0.00 54.91 55.14 1je3 h ALA 43 Cb 2.24 -0.01 -0.10 0.00 0.00 0.00 0.00 17.79 19.92 1je3 h ALA 43 CO -0.12 0.30 -0.33 1.15 0.00 0.00 0.00 179.25 180.24 1je3 h THR 44 N -0.01 0.21 0.74 0.00 2.02 -0.48 0.36 112.91 115.75 1je3 h THR 44 Ca -0.03 0.00 -0.04 0.00 0.77 0.00 0.00 66.41 67.11 1je3 h THR 44 Cb 1.08 0.21 0.01 0.00 -1.74 0.00 0.00 68.15 67.70 1je3 h THR 44 CO 0.09 0.00 -0.35 -0.07 0.37 0.00 0.00 175.52 175.56 1je3 h LEU 45 N -0.24 -0.84 -1.58 2.58 3.38 -1.61 -2.54 115.31 114.46 1je3 h LEU 45 Ca 0.18 0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.16 1je3 h LEU 45 Cb 0.54 0.22 0.00 0.00 0.09 0.00 0.00 40.66 41.51 1je3 h LEU 45 CO -0.57 -0.52 0.00 -0.33 0.09 0.00 0.00 178.44 177.11 1je3 h GLU 46 N -1.11 0.00 -0.20 1.13 5.08 -1.44 -0.99 114.58 117.05 1je3 h GLU 46 Ca -0.10 0.00 -0.19 0.00 -1.00 0.00 0.00 59.36 58.07 1je3 h GLU 46 Cb 0.78 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.03 1je3 h GLU 46 CO 0.17 0.00 -0.64 0.00 -1.00 0.00 0.00 179.01 177.53 1je3 h ALA 47 N 2.00 0.48 -0.44 3.43 0.00 0.15 -3.18 119.26 121.71 1je3 h ALA 47 Ca 0.00 -0.55 0.09 0.00 0.00 0.00 0.00 54.91 54.44 1je3 h ALA 47 Cb 0.00 -0.06 -0.10 0.00 0.00 0.00 0.00 17.79 17.64 1je3 h ALA 47 CO 0.00 0.69 -0.32 0.52 0.00 0.00 0.00 179.25 180.15 1je3 h MET 48 N 0.53 -0.22 0.97 0.00 2.86 -1.07 0.44 114.93 118.44 1je3 h MET 48 Ca -0.01 0.01 -0.05 0.00 -2.06 0.00 0.00 59.70 57.59 1je3 h MET 48 Cb 1.24 0.05 0.01 0.00 0.06 0.00 0.00 31.60 32.96 1je3 h MET 48 CO 0.13 -0.14 -0.46 -1.35 1.06 0.00 0.00 176.91 176.14 1je3 h PRO 49 N -0.23 -1.25 -0.92 -0.22 0.11 -1.72 -2.52 132.00 125.26 1je3 h PRO 49 Ca 0.19 0.09 0.00 0.00 0.11 0.00 0.00 66.00 66.38 1je3 h PRO 49 Cb 0.53 0.28 0.00 0.00 0.11 0.00 0.00 31.00 31.93 1je3 h PRO 49 CO -0.56 -0.83 0.00 1.04 -0.21 0.00 0.00 178.00 177.44 1je3 n GLN 50 N -5.64 0.69 -0.49 1.05 6.02 -1.02 -4.88 117.38 113.10 1je3 n GLN 50 Ca -0.16 0.00 -0.22 0.00 -0.01 0.00 0.00 57.00 56.60 1je3 n GLN 50 Cb 0.51 -1.27 0.18 0.00 1.02 0.00 0.00 30.24 30.68 1je3 n GLN 50 CO 0.00 0.00 0.00 1.47 -1.01 0.00 0.00 177.06 177.52 1je3 n LEU 51 N 0.34 -1.32 -3.66 1.08 -0.00 0.15 -4.97 117.00 108.63 1je3 n LEU 51 Ca 0.00 -0.43 -0.10 0.00 -0.00 0.00 0.00 56.01 55.48 1je3 n LEU 51 Cb 0.24 -0.84 -0.02 0.00 -0.00 0.00 0.00 43.42 42.79 1je3 n LEU 51 CO 0.00 -3.47 0.40 -0.75 -0.00 0.00 0.00 177.39 173.57 1je3 s LYS 52 N -3.76 1.50 0.00 1.47 2.20 -1.26 -5.01 119.74 114.88 1je3 s LYS 52 Ca 0.45 -0.76 0.00 0.00 -0.36 0.00 0.00 55.97 55.30 1je3 s LYS 52 Cb -0.08 0.58 0.00 0.00 -1.51 0.00 0.00 37.83 36.82 1je3 s LYS 52 CO 0.43 -0.67 0.43 1.63 -0.36 0.00 0.00 175.35 176.81 1je3 n LYS 53 N -0.40 0.66 -2.70 4.03 5.02 -1.26 -3.76 118.16 119.75 1je3 n LYS 53 Ca -0.10 0.00 -0.06 0.00 -2.02 0.00 0.00 58.31 56.12 1je3 n LYS 53 Cb 0.62 -1.28 0.07 0.00 -0.02 0.00 0.00 35.03 34.42 1je3 n LYS 53 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1je3 n GLY 54 N 0.32 -0.87 3.62 0.72 0.00 -1.25 -5.03 105.19 102.70 1je3 n GLY 54 Ca 0.00 0.58 -0.28 0.00 0.00 0.00 0.00 46.02 46.32 1je3 n GLY 54 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1je3 s GLU 55 N 0.37 2.25 0.12 1.61 -6.30 -1.24 -3.90 118.70 111.60 1je3 s GLU 55 Ca 0.28 -1.07 -0.25 0.00 -2.50 0.00 0.00 54.97 51.44 1je3 s GLU 55 Cb 0.22 -2.32 0.07 0.00 0.00 0.00 0.00 34.13 32.10 1je3 s GLU 55 CO -0.16 0.48 0.62 0.42 0.02 0.00 0.00 175.26 176.65 1je3 s ILE 56 N -1.47 0.00 0.11 -3.70 1.01 0.10 -0.20 121.20 117.06 1je3 s ILE 56 Ca 0.24 0.00 -0.01 0.00 0.00 0.00 0.00 60.65 60.88 1je3 s ILE 56 Cb -0.10 -1.00 -0.04 0.00 0.01 0.00 0.00 42.46 41.33 1je3 s ILE 56 CO 0.16 0.00 0.04 -0.22 0.00 0.00 0.00 174.94 174.92 1je3 s LEU 57 N -2.47 1.93 -0.14 2.97 2.96 0.23 0.11 118.68 124.28 1je3 s LEU 57 Ca -0.01 -1.14 -0.07 0.00 -0.22 0.00 0.00 54.13 52.69 1je3 s LEU 57 Cb -0.01 0.31 0.06 0.00 0.50 0.00 0.00 46.19 47.04 1je3 s LEU 57 CO -0.09 -0.70 0.33 -1.61 -1.32 0.00 0.00 176.35 172.96 1je3 s GLU 58 N -4.01 0.28 -0.18 1.98 2.02 -0.97 -2.81 118.70 115.02 1je3 s GLU 58 Ca 0.19 0.69 -0.00 0.00 0.02 0.00 0.00 54.97 55.86 1je3 s GLU 58 Cb 0.07 -0.05 0.05 0.00 0.10 0.00 0.00 34.13 34.30 1je3 s GLU 58 CO -0.02 -0.18 -0.05 0.08 0.02 0.00 0.00 175.26 175.12 1je3 s VAL 59 N 1.50 1.16 -0.42 2.63 1.01 0.31 -0.27 120.40 126.32 1je3 s VAL 59 Ca -0.08 -0.73 0.02 0.00 0.00 0.00 0.00 61.98 61.19 1je3 s VAL 59 Cb -0.10 -1.37 0.11 0.00 0.00 0.00 0.00 36.38 35.03 1je3 s VAL 59 CO -0.11 0.08 0.16 -0.69 0.00 0.00 0.00 175.10 174.54 1je3 s VAL 60 N 1.60 2.64 0.27 2.92 1.01 0.42 -0.20 120.40 129.06 1je3 s VAL 60 Ca -0.00 -2.62 0.02 0.00 0.00 0.00 0.00 61.98 59.38 1je3 s VAL 60 Cb -0.16 -2.87 -0.04 0.00 0.00 0.00 0.00 36.38 33.31 1je3 s VAL 60 CO -0.08 -0.69 0.15 -0.94 0.00 0.00 0.00 175.10 173.54 1je3 s SER 61 N 0.70 1.10 -0.10 3.32 1.04 -0.98 -0.77 113.70 118.02 1je3 s SER 61 Ca 0.13 -1.50 0.03 0.00 0.48 0.00 0.00 55.95 55.09 1je3 s SER 61 Cb -0.22 0.36 -0.01 0.00 0.10 0.00 0.00 66.02 66.26 1je3 s SER 61 CO -0.05 -0.86 -0.21 -0.62 0.98 0.00 0.00 173.24 172.48 1je3 s ASP 62 N -3.30 3.40 -0.25 7.02 -1.08 -1.15 -1.66 116.67 119.64 1je3 s ASP 62 Ca 0.37 -0.46 -0.24 0.00 -0.52 0.00 0.00 52.55 51.70 1je3 s ASP 62 Cb 0.06 -1.31 0.07 0.00 -1.46 0.00 0.00 42.92 40.27 1je3 s ASP 62 CO 0.16 0.19 0.69 0.00 0.52 0.00 0.00 175.17 176.73 1je3 n PRO 64 N 2.65 1.12 -1.08 0.00 -0.04 -1.26 -4.81 135.00 131.58 1je3 n PRO 64 Ca -0.14 -0.12 0.00 0.00 -0.04 0.00 0.00 63.50 63.20 1je3 n PRO 64 Cb 0.55 -1.36 0.00 0.00 -0.04 0.00 0.00 33.50 32.65 1je3 n PRO 64 CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 1je3 n GLN 65 N -0.12 2.68 0.00 0.54 6.02 -1.26 -5.12 117.38 120.12 1je3 n GLN 65 Ca 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 57.00 1je3 n GLN 65 Cb 0.20 0.00 0.00 0.00 1.02 0.00 0.00 30.24 31.46 1je3 n GLN 65 CO 0.00 0.00 0.00 0.43 -1.01 0.00 0.00 177.06 176.48 1je3 n SER 66 N -0.76 0.00 -4.78 1.08 7.64 -1.26 -4.99 113.62 110.55 1je3 n SER 66 Ca 0.00 0.01 -0.39 0.00 1.01 0.00 0.00 58.87 59.50 1je3 n SER 66 Cb 0.00 -0.39 -0.06 0.00 -1.01 0.00 0.00 64.21 62.75 1je3 n SER 66 CO 0.00 0.00 0.00 -0.63 -3.01 0.00 0.00 175.04 171.40 1je3 s ILE 67 N -0.77 4.35 0.60 0.44 -1.09 -1.26 -5.08 121.20 118.40 1je3 s ILE 67 Ca 0.00 1.71 0.06 0.00 -2.23 0.00 0.00 60.65 60.18 1je3 s ILE 67 Cb 0.00 -4.13 0.11 0.00 -1.58 0.00 0.00 42.46 36.86 1je3 s ILE 67 CO 0.00 0.49 0.83 -3.20 -1.23 0.00 0.00 174.94 171.83 1je3 n ASN 68 N 1.49 1.73 -0.02 3.58 4.05 -1.26 -4.99 115.26 119.85 1je3 n ASN 68 Ca -0.05 -2.31 -0.14 0.00 0.45 0.00 0.00 54.58 52.52 1je3 n ASN 68 Cb 0.49 -0.48 -0.03 0.00 1.23 0.00 0.00 39.78 40.99 1je3 n ASN 68 CO 0.00 0.00 0.00 -1.13 -3.05 0.00 0.00 177.26 173.08 1je3 h ASN 69 N -0.15 0.81 0.03 1.20 -1.24 -1.95 -2.91 115.58 111.37 1je3 h ASN 69 Ca -0.28 -0.50 -0.00 0.00 0.71 0.00 0.00 56.30 56.23 1je3 h ASN 69 Cb 1.17 -0.24 0.00 0.00 0.73 0.00 0.00 38.32 39.98 1je3 h ASN 69 CO 0.35 1.28 -0.01 0.40 -1.29 0.00 0.00 177.43 178.16 1je3 h ILE 70 N 0.50 1.25 -0.59 2.57 1.08 -1.95 -2.62 117.51 117.76 1je3 h ILE 70 Ca -0.03 -0.89 -0.03 0.00 -0.39 0.00 0.00 64.86 63.52 1je3 h ILE 70 Cb 1.29 1.85 -0.03 0.00 -3.07 0.00 0.00 36.82 36.86 1je3 h ILE 70 CO 0.14 0.23 0.23 1.55 -0.69 0.00 0.00 178.15 179.61 1je3 h PRO 71 N -0.43 0.85 0.00 2.37 0.13 -1.95 -2.19 132.00 130.78 1je3 h PRO 71 Ca -0.00 -0.13 -0.05 0.00 -0.87 0.00 0.00 66.00 64.95 1je3 h PRO 71 Cb 0.40 -0.15 -0.01 0.00 0.13 0.00 0.00 31.00 31.37 1je3 h PRO 71 CO 0.01 0.70 -0.23 1.25 -0.23 0.00 0.00 178.00 179.49 1je3 h LEU 72 N 0.84 0.00 0.51 1.56 5.85 -1.53 -1.86 115.31 120.68 1je3 h LEU 72 Ca 0.20 0.00 -0.03 0.00 0.84 0.00 0.00 57.88 58.89 1je3 h LEU 72 Cb 0.17 0.00 0.01 0.00 0.37 0.00 0.00 40.66 41.20 1je3 h LEU 72 CO -0.02 0.23 -0.25 0.44 -0.34 0.00 0.00 178.44 178.51 1je3 h ASP 73 N 0.00 -0.58 -0.44 1.25 5.19 -1.00 -2.15 116.42 118.69 1je3 h ASP 73 Ca -0.00 -0.04 -0.04 0.00 -0.62 0.00 0.00 57.03 56.33 1je3 h ASP 73 Cb 0.59 0.15 -0.02 0.00 0.18 0.00 0.00 39.33 40.22 1je3 h ASP 73 CO 0.03 -0.18 0.13 0.00 -3.12 0.00 0.00 179.24 176.11 1je3 h ALA 74 N -0.97 1.29 -0.05 3.45 0.00 -1.55 -2.10 119.26 119.33 1je3 h ALA 74 Ca -0.07 -0.18 -0.04 0.00 0.00 0.00 0.00 54.91 54.62 1je3 h ALA 74 Cb 0.58 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.16 1je3 h ALA 74 CO 0.12 0.50 -0.15 -0.09 0.00 0.00 0.00 179.25 179.63 1je3 h ARG 75 N 0.74 0.07 0.00 0.00 2.43 -1.38 0.83 114.38 117.07 1je3 h ARG 75 Ca 0.17 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.32 1je3 h ARG 75 Cb 0.25 -0.01 0.00 0.00 -0.42 0.00 0.00 29.97 29.79 1je3 h ARG 75 CO -0.00 0.22 0.00 -1.71 -1.51 0.00 0.00 179.97 176.97 1je3 n ASN 76 N -4.33 0.00 -0.14 -3.80 2.85 -0.80 -3.60 115.26 105.45 1je3 n ASN 76 Ca -0.02 0.82 0.07 0.00 -0.11 0.00 0.00 54.58 55.34 1je3 n ASN 76 Cb 0.24 -0.47 0.38 0.00 1.24 0.00 0.00 39.78 41.17 1je3 n ASN 76 CO 0.00 0.00 0.00 -0.74 -2.11 0.00 0.00 177.26 174.41 1je3 h HIS 77 N 0.00 0.68 -0.54 1.20 2.76 -1.58 -3.47 115.15 114.19 1je3 h HIS 77 Ca 0.00 0.02 0.00 0.00 -2.20 0.00 0.00 60.37 58.19 1je3 h HIS 77 Cb 0.00 -0.22 0.00 0.00 1.55 0.00 0.00 27.41 28.74 1je3 h HIS 77 CO 0.15 0.37 0.00 0.41 -1.30 0.00 0.00 177.93 177.56 1je3 n GLY 78 N -1.46 0.46 0.00 5.26 0.00 0.23 -5.13 105.19 104.55 1je3 n GLY 78 Ca 0.09 -0.55 0.00 0.00 0.00 0.00 0.00 46.02 45.56 1je3 n GLY 78 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1je3 n TYR 79 N -0.09 0.00 0.00 1.61 4.19 -0.88 -5.04 117.16 116.96 1je3 n TYR 79 Ca 0.00 0.00 0.00 0.00 3.31 0.00 0.00 57.90 61.21 1je3 n TYR 79 Cb 0.00 0.00 0.00 0.00 0.49 0.00 0.00 39.34 39.83 1je3 n TYR 79 CO 0.00 0.00 0.00 2.41 0.91 0.00 0.00 176.86 180.18 1je3 n THR 80 N 0.00 0.00 -4.34 2.97 -1.04 -1.26 -4.96 114.28 105.65 1je3 n THR 80 Ca 0.00 0.44 -0.20 0.00 -2.04 0.00 0.00 64.05 62.25 1je3 n THR 80 Cb 0.00 -0.90 -0.13 0.00 -1.82 0.00 0.00 70.33 67.48 1je3 n THR 80 CO 0.00 0.00 0.00 0.68 -0.64 0.00 0.00 175.07 175.11 1je3 s VAL 81 N -0.55 1.10 -0.20 12.58 -7.23 -1.03 -5.04 120.40 120.02 1je3 s VAL 81 Ca 0.00 -1.00 -0.00 0.00 -1.81 0.00 0.00 61.98 59.16 1je3 s VAL 81 Cb 0.00 -1.00 0.05 0.00 0.56 0.00 0.00 36.38 35.99 1je3 s VAL 81 CO 0.00 -0.01 -0.04 -0.76 -0.31 0.00 0.00 175.10 173.98 1je3 s LEU 82 N -1.15 1.98 0.20 1.32 2.01 -1.26 -3.10 118.68 118.68 1je3 s LEU 82 Ca 0.01 -0.93 0.07 0.00 0.01 0.00 0.00 54.13 53.30 1je3 s LEU 82 Cb -0.08 -0.99 -0.05 0.00 0.01 0.00 0.00 46.19 45.09 1je3 s LEU 82 CO 0.01 -0.23 -0.14 -1.81 1.01 0.00 0.00 176.35 175.20 1je3 s ASP 83 N 1.56 2.49 0.29 2.29 1.01 -0.36 -5.03 116.67 118.92 1je3 s ASP 83 Ca -0.03 -1.02 0.06 0.00 0.71 0.00 0.00 52.55 52.27 1je3 s ASP 83 Cb -0.17 -0.12 -0.02 0.00 1.01 0.00 0.00 42.92 43.61 1je3 s ASP 83 CO -0.07 -0.19 0.26 2.30 0.21 0.00 0.00 175.17 177.68 1je3 n ILE 84 N -0.36 0.00 -3.53 0.77 -0.00 -1.26 -0.74 119.36 114.24 1je3 n ILE 84 Ca -0.08 -2.05 -0.05 0.00 -0.00 0.00 0.00 62.75 60.57 1je3 n ILE 84 Cb 0.60 1.04 -0.00 0.00 -0.00 0.00 0.00 39.64 41.29 1je3 n ILE 84 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.55 176.55 1je3 n GLN 85 N -0.54 0.37 -3.72 6.28 6.02 0.49 -4.92 117.38 121.35 1je3 n GLN 85 Ca 0.06 -0.99 -0.24 0.00 -0.01 0.00 0.00 57.00 55.82 1je3 n GLN 85 Cb 0.52 1.08 -0.17 0.00 1.02 0.00 0.00 30.24 32.69 1je3 n GLN 85 CO 0.00 0.00 0.00 -1.14 -1.01 0.00 0.00 177.06 174.91 1je3 s GLN 86 N -2.17 0.42 0.39 -1.09 -0.44 -1.26 -3.24 119.66 112.26 1je3 s GLN 86 Ca 0.09 0.03 0.04 0.00 -2.50 0.00 0.00 55.36 53.02 1je3 s GLN 86 Cb -0.01 -1.23 0.04 0.00 -1.64 0.00 0.00 33.01 30.18 1je3 s GLN 86 CO 0.06 -0.42 0.37 -0.25 0.50 0.00 0.00 175.29 175.55 1je3 n ASP 87 N 5.17 1.98 -3.65 6.67 8.00 0.13 -4.94 116.55 129.91 1je3 n ASP 87 Ca -0.07 -2.24 -0.21 0.00 0.71 0.00 0.00 54.79 52.99 1je3 n ASP 87 Cb 0.49 -0.11 -0.17 0.00 -0.02 0.00 0.00 41.12 41.31 1je3 n ASP 87 CO 0.00 0.00 0.00 -0.83 -0.39 0.00 0.00 177.20 175.98 1je3 s GLY 88 N -3.55 0.20 -1.05 0.44 0.00 -1.26 -2.99 107.32 99.12 1je3 s GLY 88 Ca 0.28 0.15 -0.03 0.00 0.00 0.00 0.00 44.72 45.12 1je3 s GLY 88 CO 0.18 1.54 1.58 -1.55 0.00 0.00 0.00 173.10 174.85 1je3 n PRO 89 N 5.30 4.75 -2.56 2.90 -0.04 -1.26 -5.10 135.00 138.99 1je3 n PRO 89 Ca -0.04 -4.60 -0.06 0.00 -0.04 0.00 0.00 63.50 58.76 1je3 n PRO 89 Cb 0.50 -2.49 -0.01 0.00 -0.04 0.00 0.00 33.50 31.45 1je3 n PRO 89 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 1je3 n THR 90 N 0.88 0.00 -4.08 0.52 -2.24 -1.16 -4.90 114.28 103.30 1je3 n THR 90 Ca 0.32 -0.73 -0.12 0.00 -2.27 0.00 0.00 64.05 61.25 1je3 n THR 90 Cb 0.31 0.44 -0.11 0.00 -2.10 0.00 0.00 70.33 68.87 1je3 n THR 90 CO 0.00 0.00 0.00 -0.51 -0.57 0.00 0.00 175.07 173.99 1je3 s ILE 91 N -2.58 0.54 0.02 2.28 2.07 -0.67 -0.70 121.20 122.17 1je3 s ILE 91 Ca 0.12 -1.24 0.07 0.00 -1.41 0.00 0.00 60.65 58.20 1je3 s ILE 91 Cb -0.00 -0.80 -0.02 0.00 0.13 0.00 0.00 42.46 41.77 1je3 s ILE 91 CO 0.09 -0.48 -0.22 -0.60 -1.91 0.00 0.00 174.94 171.82 1je3 s ARG 92 N -2.01 1.58 -0.09 3.50 6.06 -1.20 -2.32 118.95 124.46 1je3 s ARG 92 Ca -0.06 -0.88 -0.02 0.00 -2.50 0.00 0.00 55.73 52.27 1je3 s ARG 92 Cb -0.07 -1.63 0.04 0.00 0.06 0.00 0.00 34.95 33.35 1je3 s ARG 92 CO -0.01 0.43 0.02 0.71 -2.50 0.00 0.00 175.30 173.96 1je3 s TYR 93 N -0.67 0.58 0.04 5.12 1.51 0.72 -0.38 117.35 124.26 1je3 s TYR 93 Ca 0.08 -0.21 0.04 0.00 -1.01 0.00 0.00 57.07 55.97 1je3 s TYR 93 Cb -0.09 -0.77 -0.02 0.00 -0.11 0.00 0.00 41.96 40.97 1je3 s TYR 93 CO 0.01 -0.37 -0.12 -0.48 -1.11 0.00 0.00 175.55 173.48 1je3 s LEU 94 N 2.00 2.18 0.19 -1.29 2.34 0.08 0.11 118.68 124.30 1je3 s LEU 94 Ca 0.04 -0.45 0.05 0.00 0.06 0.00 0.00 54.13 53.83 1je3 s LEU 94 Cb -0.13 -0.48 -0.05 0.00 -0.56 0.00 0.00 46.19 44.97 1je3 s LEU 94 CO -0.06 -0.02 -0.08 0.27 -1.06 0.00 0.00 176.35 175.40 1je3 s ILE 95 N -0.90 1.32 0.03 1.48 -5.25 -1.12 -1.22 121.20 115.54 1je3 s ILE 95 Ca -0.01 -2.10 -0.12 0.00 -0.99 0.00 0.00 60.65 57.44 1je3 s ILE 95 Cb -0.08 -2.08 0.01 0.00 2.95 0.00 0.00 42.46 43.27 1je3 s ILE 95 CO 0.01 -0.56 0.25 0.00 -1.79 0.00 0.00 174.94 172.85 1je3 s GLN 96 N -3.75 0.73 0.00 0.37 -2.07 -1.18 -0.60 119.66 113.16 1je3 s GLN 96 Ca 0.22 -0.53 0.00 0.00 -1.82 0.00 0.00 55.36 53.24 1je3 s GLN 96 Cb 0.03 0.31 0.00 0.00 -1.09 0.00 0.00 33.01 32.26 1je3 s GLN 96 CO 0.05 -0.22 0.41 1.17 -1.32 0.00 0.00 175.29 175.38