#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 -2.04 0.42 3.03 0.00 -1.26 -5.00 105.19 100.34 1je3 n GLY 2 Ca 0.00 -1.59 0.04 0.00 0.00 0.00 0.00 46.02 44.47 1je3 n GLY 2 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1je3 n SER 3 N -3.99 2.11 -4.39 1.61 2.88 -1.26 -4.98 113.62 105.60 1je3 n SER 3 Ca 0.12 -1.60 -0.32 0.00 -1.33 0.00 0.00 58.87 55.74 1je3 n SER 3 Cb 0.42 -0.07 -0.15 0.00 -0.75 0.00 0.00 64.21 63.67 1je3 n SER 3 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1je3 s SER 4 N -0.84 3.58 0.00 -3.46 0.01 -1.26 -5.05 113.70 106.69 1je3 s SER 4 Ca 0.13 -0.33 0.00 0.00 1.31 0.00 0.00 55.95 57.06 1je3 s SER 4 Cb 0.08 -0.69 0.00 0.00 0.21 0.00 0.00 66.02 65.62 1je3 s SER 4 CO 0.12 0.32 0.00 1.57 0.41 0.00 0.00 173.24 175.66 1je3 n HIS 5 N 2.46 0.00 -3.54 2.43 -0.00 -1.26 -5.03 115.22 110.28 1je3 n HIS 5 Ca -0.17 0.00 -0.29 0.00 -0.00 0.00 0.00 57.72 57.26 1je3 n HIS 5 Cb 0.52 0.00 -0.15 0.00 -0.00 0.00 0.00 29.99 30.36 1je3 n HIS 5 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 1je3 s HIS 6 N -0.99 0.46 0.00 1.57 5.65 -1.26 -4.94 115.29 115.78 1je3 s HIS 6 Ca 0.00 -1.03 0.00 0.00 0.25 0.00 0.00 55.06 54.28 1je3 s HIS 6 Cb 0.00 -0.95 0.00 0.00 -1.18 0.00 0.00 32.58 30.45 1je3 s HIS 6 CO 0.00 -0.83 0.47 1.58 -0.65 0.00 0.00 174.74 175.31 1je3 n HIS 7 N 5.07 0.00 -0.07 3.88 -0.00 -1.26 -4.34 115.22 118.49 1je3 n HIS 7 Ca -0.03 -0.11 -0.08 0.00 -0.00 0.00 0.00 57.72 57.50 1je3 n HIS 7 Cb 0.41 -0.01 -0.06 0.00 -0.00 0.00 0.00 29.99 30.34 1je3 n HIS 7 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 176.34 176.79 1je3 h HIS 8 N 0.00 0.00 -0.17 1.57 -0.00 -2.01 -3.40 115.15 111.14 1je3 h HIS 8 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.37 1je3 h HIS 8 Cb 0.41 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 27.82 1je3 h HIS 8 CO 0.00 0.50 0.00 0.72 -0.00 0.00 0.00 177.93 179.15 1je3 n HIS 9 N -4.66 0.22 -3.62 2.45 -0.00 -1.26 -4.75 115.22 103.60 1je3 n HIS 9 Ca -0.08 -0.20 -0.31 0.00 -0.00 0.00 0.00 57.72 57.12 1je3 n HIS 9 Cb 0.28 -0.01 -0.08 0.00 -0.00 0.00 0.00 29.99 30.18 1je3 n HIS 9 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 1je3 n HIS 10 N 0.72 3.59 -1.37 4.41 -0.00 -1.26 -5.03 115.22 116.28 1je3 n HIS 10 Ca 0.10 -4.09 -0.29 0.00 0.46 0.00 0.00 57.72 53.90 1je3 n HIS 10 Cb 0.38 -0.81 0.13 0.00 -0.12 0.00 0.00 29.99 29.57 1je3 n HIS 10 CO 0.00 0.00 0.00 -1.12 0.46 0.00 0.00 176.34 175.68 1je3 s SER 11 N -1.40 3.69 0.00 0.26 0.01 -1.26 -4.48 113.70 110.51 1je3 s SER 11 Ca 0.30 1.30 0.12 0.00 1.31 0.00 0.00 55.95 58.98 1je3 s SER 11 Cb 0.01 -1.98 0.25 0.00 0.21 0.00 0.00 66.02 64.52 1je3 s SER 11 CO -0.09 -2.48 1.14 -1.20 0.41 0.00 0.00 173.24 171.02 1je3 n SER 12 N -3.76 2.67 0.00 2.44 7.64 -1.26 -5.00 113.62 116.35 1je3 n SER 12 Ca 0.07 -1.82 0.00 0.00 1.01 0.00 0.00 58.87 58.12 1je3 n SER 12 Cb 0.56 -0.16 0.00 0.00 -1.01 0.00 0.00 64.21 63.60 1je3 n SER 12 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1je3 n GLY 13 N 0.66 4.24 1.40 0.23 0.00 -1.26 -5.04 105.19 105.42 1je3 n GLY 13 Ca 0.11 -1.89 -0.10 0.00 0.00 0.00 0.00 46.02 44.14 1je3 n GLY 13 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1je3 n LEU 14 N 0.00 4.53 -0.09 0.99 4.77 -1.26 -4.69 117.00 121.25 1je3 n LEU 14 Ca 0.00 -4.01 -0.17 0.00 -0.03 0.00 0.00 56.01 51.80 1je3 n LEU 14 Cb 0.00 -0.61 -0.11 0.00 -2.33 0.00 0.00 43.42 40.37 1je3 n LEU 14 CO 0.00 1.45 -0.12 0.58 -1.33 0.00 0.00 177.39 177.97 1je3 h VAL 15 N 1.20 1.16 0.46 4.08 2.07 -1.96 -3.22 116.25 120.05 1je3 h VAL 15 Ca 0.28 -2.11 -0.02 0.00 0.82 0.00 0.00 66.70 65.66 1je3 h VAL 15 Cb 1.54 2.44 0.00 0.00 -1.52 0.00 0.00 31.29 33.75 1je3 h VAL 15 CO 0.54 0.39 -0.22 1.55 0.02 0.00 0.00 177.57 179.86 1je3 h PRO 16 N -1.00 -0.60 -2.42 1.57 0.13 -1.96 -3.37 132.00 124.35 1je3 h PRO 16 Ca -0.17 0.04 -0.65 0.00 -0.87 0.00 0.00 66.00 64.35 1je3 h PRO 16 Cb 1.06 0.14 -0.38 0.00 0.13 0.00 0.00 31.00 31.95 1je3 h PRO 16 CO -0.10 -0.31 -0.24 0.54 -0.23 0.00 0.00 178.00 177.66 1je3 n ARG 17 N -5.21 3.00 -0.61 0.86 1.74 -1.26 -5.03 116.66 110.15 1je3 n ARG 17 Ca -0.09 -4.64 0.00 0.00 -0.77 0.00 0.00 57.85 52.35 1je3 n ARG 17 Cb 0.29 -2.33 0.00 0.00 -1.02 0.00 0.00 32.46 29.41 1je3 n ARG 17 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1je3 n GLY 18 N 1.03 4.98 3.06 -0.13 0.00 -1.21 -4.88 105.19 108.03 1je3 n GLY 18 Ca 0.29 -1.54 -0.32 0.00 0.00 0.00 0.00 46.02 44.45 1je3 n GLY 18 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1je3 s SER 19 N 0.39 4.23 0.04 1.61 0.01 -1.26 -5.02 113.70 113.69 1je3 s SER 19 Ca 0.00 -1.29 -0.30 0.00 1.31 0.00 0.00 55.95 55.67 1je3 s SER 19 Cb 0.00 -1.49 -0.04 0.00 0.21 0.00 0.00 66.02 64.70 1je3 s SER 19 CO 0.00 -0.18 0.96 -1.00 0.41 0.00 0.00 173.24 173.43 1je3 s HIS 20 N 1.16 3.72 -0.21 2.43 3.76 -1.26 -5.04 115.29 119.85 1je3 s HIS 20 Ca -0.07 1.72 -0.00 0.00 -0.15 0.00 0.00 55.06 56.55 1je3 s HIS 20 Cb -0.19 -3.08 0.05 0.00 1.11 0.00 0.00 32.58 30.48 1je3 s HIS 20 CO -0.06 0.08 -0.04 -1.64 -0.85 0.00 0.00 174.74 172.23 1je3 s MET 21 N 0.58 1.47 1.12 1.40 -1.94 -1.26 -5.13 119.30 115.55 1je3 s MET 21 Ca 0.49 -0.79 -0.15 0.00 -1.71 0.00 0.00 55.69 53.53 1je3 s MET 21 Cb -0.22 -2.38 0.25 0.00 2.01 0.00 0.00 34.83 34.50 1je3 s MET 21 CO 0.28 -0.55 1.08 -1.59 -0.01 0.00 0.00 175.02 174.22 1je3 s LYS 22 N 1.52 -0.59 0.00 2.03 -2.85 -1.26 -5.08 119.74 113.51 1je3 s LYS 22 Ca -0.03 0.34 0.00 0.00 -1.00 0.00 0.00 55.97 55.27 1je3 s LYS 22 Cb -0.18 -1.63 0.00 0.00 -2.06 0.00 0.00 37.83 33.96 1je3 s LYS 22 CO -0.07 -3.37 0.00 0.09 0.10 0.00 0.00 175.35 172.10 1je3 n ASN 23 N -4.59 0.00 -3.40 0.03 4.13 -1.26 -4.95 115.26 105.22 1je3 n ASN 23 Ca 0.08 0.00 -0.40 0.00 1.68 0.00 0.00 54.58 55.94 1je3 n ASN 23 Cb 0.58 0.00 -0.02 0.00 -1.54 0.00 0.00 39.78 38.80 1je3 n ASN 23 CO 0.00 0.00 0.00 2.30 0.28 0.00 0.00 177.26 179.84 1je3 n ILE 24 N 0.00 4.51 -3.71 2.41 -6.64 -1.26 -4.82 119.36 109.85 1je3 n ILE 24 Ca 0.00 -3.11 -0.24 0.00 -1.77 0.00 0.00 62.75 57.63 1je3 n ILE 24 Cb 0.00 -2.47 -0.17 0.00 -1.44 0.00 0.00 39.64 35.56 1je3 n ILE 24 CO 0.00 0.00 0.00 0.54 -1.77 0.00 0.00 176.55 175.32 1je3 s VAL 25 N 1.32 0.22 0.72 7.28 0.11 -1.26 -2.93 120.40 125.86 1je3 s VAL 25 Ca 0.64 -0.04 -0.11 0.00 -2.93 0.00 0.00 61.98 59.54 1je3 s VAL 25 Cb 0.18 -0.59 0.02 0.00 -1.53 0.00 0.00 36.38 34.46 1je3 s VAL 25 CO -0.07 0.02 1.07 -2.16 -3.33 0.00 0.00 175.10 170.63 1je3 s PRO 26 N 2.02 2.76 0.00 1.54 0.04 -1.26 -5.10 135.00 135.00 1je3 s PRO 26 Ca 0.03 0.83 0.00 0.00 0.04 0.00 0.00 61.00 61.90 1je3 s PRO 26 Cb -0.14 -1.98 0.00 0.00 0.04 0.00 0.00 34.50 32.42 1je3 s PRO 26 CO -0.06 -1.19 0.68 -3.47 0.04 0.00 0.00 177.00 173.00 1je3 n ASP 27 N -3.18 0.00 -4.21 6.66 -0.08 0.18 -4.88 116.55 111.04 1je3 n ASP 27 Ca 0.07 0.71 -0.12 0.00 -1.51 0.00 0.00 54.79 53.94 1je3 n ASP 27 Cb 0.54 -0.25 -0.10 0.00 2.34 0.00 0.00 41.12 43.65 1je3 n ASP 27 CO 0.00 0.00 0.00 -0.31 0.12 0.00 0.00 177.20 177.01 1je3 s TYR 28 N -1.88 1.07 -0.07 -0.67 2.02 -1.17 -5.02 117.35 111.63 1je3 s TYR 28 Ca 0.00 -0.90 -0.01 0.00 -0.37 0.00 0.00 57.07 55.79 1je3 s TYR 28 Cb 0.00 -0.59 0.03 0.00 -0.40 0.00 0.00 41.96 40.99 1je3 s TYR 28 CO 0.00 -0.11 -0.01 -0.98 -1.57 0.00 0.00 175.55 172.89 1je3 s ARG 29 N -3.83 0.68 -0.95 -0.62 1.70 -1.26 -2.17 118.95 112.50 1je3 s ARG 29 Ca 0.16 0.07 -0.03 0.00 -0.47 0.00 0.00 55.73 55.46 1je3 s ARG 29 Cb 0.05 -0.98 0.25 0.00 -0.57 0.00 0.00 34.95 33.70 1je3 s ARG 29 CO -0.01 -0.28 0.98 -0.11 -1.08 0.00 0.00 175.30 174.80 1je3 n LEU 30 N 5.00 4.83 -3.73 -1.89 -0.00 0.14 -4.94 117.00 116.42 1je3 n LEU 30 Ca -0.10 -5.17 -0.40 0.00 -0.00 0.00 0.00 56.01 50.35 1je3 n LEU 30 Cb 0.50 -1.16 0.00 0.00 -0.00 0.00 0.00 43.42 42.77 1je3 n LEU 30 CO 0.12 1.61 1.11 0.47 -0.00 0.00 0.00 177.39 180.70 1je3 n ASP 31 N 2.01 6.47 0.00 1.96 8.00 -1.25 -0.10 116.55 133.64 1je3 n ASP 31 Ca 0.24 -3.55 0.00 0.00 0.71 0.00 0.00 54.79 52.19 1je3 n ASP 31 Cb 0.37 -1.13 0.00 0.00 -0.02 0.00 0.00 41.12 40.34 1je3 n ASP 31 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04 1je3 n MET 32 N 0.59 0.00 -4.23 -1.24 2.81 0.45 -4.80 117.12 110.70 1je3 n MET 32 Ca 0.35 0.00 -0.18 0.00 -1.81 0.00 0.00 57.70 56.06 1je3 n MET 32 Cb 0.31 0.00 -0.15 0.00 -0.71 0.00 0.00 33.22 32.67 1je3 n MET 32 CO 0.00 0.00 0.00 0.54 1.51 0.00 0.00 175.97 178.02 1je3 s VAL 33 N 1.49 0.55 -1.16 2.03 0.11 -1.26 -2.87 120.40 119.29 1je3 s VAL 33 Ca 0.00 -0.25 -0.21 0.00 -2.93 0.00 0.00 61.98 58.59 1je3 s VAL 33 Cb 0.00 -0.49 -0.06 0.00 -1.53 0.00 0.00 36.38 34.30 1je3 s VAL 33 CO 0.00 0.18 1.91 0.61 -3.33 0.00 0.00 175.10 174.46 1je3 n GLY 34 N 3.23 1.89 3.74 6.54 0.00 -1.18 -4.81 105.19 114.60 1je3 n GLY 34 Ca -0.17 -1.03 -0.41 0.00 0.00 0.00 0.00 46.02 44.41 1je3 n GLY 34 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1je3 s GLU 35 N 5.46 4.52 0.33 1.61 2.56 -1.26 -4.78 118.70 127.14 1je3 s GLU 35 Ca 0.62 1.81 0.17 0.00 0.00 0.00 0.00 54.97 57.57 1je3 s GLU 35 Cb 0.04 -3.26 0.90 0.00 2.00 0.00 0.00 34.13 33.82 1je3 s GLU 35 CO 0.11 -0.04 1.45 -2.30 -0.56 0.00 0.00 175.26 173.91 1je3 n PRO 36 N 2.52 0.11 -2.42 4.30 -0.02 -1.26 -4.50 135.00 133.73 1je3 n PRO 36 Ca 0.04 0.60 -0.32 0.00 -2.02 0.00 0.00 63.50 61.80 1je3 n PRO 36 Cb 0.45 -2.04 -0.03 0.00 -0.02 0.00 0.00 33.50 31.86 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 0.86 0.28 -6.90 0.00 0.11 -1.94 -3.42 132.00 120.99 1je3 h PRO 38 Ca -0.47 -0.02 -0.49 0.00 0.11 0.00 0.00 66.00 65.13 1je3 h PRO 38 Cb 1.19 -0.06 0.02 0.00 0.11 0.00 0.00 31.00 32.25 1je3 h PRO 38 CO 0.62 0.19 0.13 1.52 -0.21 0.00 0.00 178.00 180.25 1je3 s TYR 39 N -5.29 3.50 -2.06 0.65 -0.85 -1.26 -1.86 117.35 110.19 1je3 s TYR 39 Ca -0.07 1.00 0.15 0.00 -0.52 0.00 0.00 57.07 57.63 1je3 s TYR 39 Cb 0.20 -2.42 0.76 0.00 0.38 0.00 0.00 41.96 40.88 1je3 s TYR 39 CO 0.75 -0.19 1.51 -2.30 -1.52 0.00 0.00 175.55 173.81 1je3 n PRO 40 N -1.63 1.21 0.00 -3.49 -0.02 -1.26 -4.66 135.00 125.14 1je3 n PRO 40 Ca 0.02 -0.32 0.00 0.00 -2.02 0.00 0.00 63.50 61.18 1je3 n PRO 40 Cb 0.54 -1.25 0.00 0.00 -0.02 0.00 0.00 33.50 32.77 1je3 n PRO 40 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1je3 n ALA 41 N -0.41 1.46 -0.06 3.55 0.00 -0.78 -2.91 120.51 121.36 1je3 n ALA 41 Ca 0.12 0.00 0.25 0.00 0.00 0.00 0.00 53.44 53.81 1je3 n ALA 41 Cb 0.12 -0.97 0.72 0.00 0.00 0.00 0.00 19.45 19.32 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 0.44 -0.13 0.00 2.07 -1.82 0.52 116.25 117.34 1je3 h VAL 42 Ca 0.00 0.00 -0.19 0.00 0.82 0.00 0.00 66.70 67.33 1je3 h VAL 42 Cb 0.00 0.56 -0.00 0.00 -1.52 0.00 0.00 31.29 30.33 1je3 h VAL 42 CO 0.00 0.00 -0.71 0.00 0.02 0.00 0.00 177.57 176.88 1je3 h ALA 43 N 1.47 0.53 0.08 1.67 0.00 -1.87 -2.89 119.26 118.25 1je3 h ALA 43 Ca 0.33 -0.59 0.01 0.00 0.00 0.00 0.00 54.91 54.67 1je3 h ALA 43 Cb 1.51 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 19.23 1je3 h ALA 43 CO -0.00 0.72 -0.14 1.15 0.00 0.00 0.00 179.25 180.98 1je3 h THR 44 N 0.39 0.67 0.67 0.00 2.02 -0.21 0.04 112.91 116.48 1je3 h THR 44 Ca -0.03 0.00 -0.03 0.00 0.77 0.00 0.00 66.41 67.12 1je3 h THR 44 Cb 1.29 0.67 0.01 0.00 -1.74 0.00 0.00 68.15 68.38 1je3 h THR 44 CO 0.13 0.00 -0.32 0.25 0.37 0.00 0.00 175.52 175.95 1je3 h LEU 45 N -0.28 -0.76 -1.05 2.58 5.85 -1.55 -2.90 115.31 117.19 1je3 h LEU 45 Ca 0.02 0.03 0.28 0.00 0.84 0.00 0.00 57.88 59.05 1je3 h LEU 45 Cb 0.30 0.20 -0.13 0.00 0.37 0.00 0.00 40.66 41.40 1je3 h LEU 45 CO -0.08 -0.53 0.60 -0.33 -0.34 0.00 0.00 178.44 177.77 1je3 h GLU 46 N -0.93 0.45 -0.65 1.25 4.39 -1.54 -0.50 114.58 117.05 1je3 h GLU 46 Ca -0.09 -0.03 0.06 0.00 0.34 0.00 0.00 59.36 59.64 1je3 h GLU 46 Cb 0.69 -0.10 -0.09 0.00 -0.10 0.00 0.00 28.75 29.15 1je3 h GLU 46 CO 0.15 0.30 -0.49 0.00 -1.16 0.00 0.00 179.01 177.81 1je3 h ALA 47 N 1.76 -0.56 -2.74 3.43 0.00 -0.77 -3.24 119.26 117.14 1je3 h ALA 47 Ca 0.68 0.06 -0.50 0.00 0.00 0.00 0.00 54.91 55.15 1je3 h ALA 47 Cb 1.45 1.22 -0.00 0.00 0.00 0.00 0.00 17.79 20.46 1je3 h ALA 47 CO -0.50 -0.86 0.42 -1.64 0.00 0.00 0.00 179.25 176.67 1je3 s MET 48 N -5.15 4.71 -0.01 0.00 -1.94 -0.20 0.30 119.30 117.02 1je3 s MET 48 Ca -0.11 1.65 0.03 0.00 -1.71 0.00 0.00 55.69 55.56 1je3 s MET 48 Cb 0.08 -3.25 0.12 0.00 2.01 0.00 0.00 34.83 33.79 1je3 s MET 48 CO 0.52 0.30 0.94 -0.35 -0.01 0.00 0.00 175.02 176.42 1je3 n PRO 49 N 1.63 1.42 0.00 2.03 -0.04 -1.26 -4.88 135.00 133.90 1je3 n PRO 49 Ca -0.00 -0.47 0.00 0.00 -0.04 0.00 0.00 63.50 62.98 1je3 n PRO 49 Cb 0.46 -1.30 0.00 0.00 -0.04 0.00 0.00 33.50 32.62 1je3 n PRO 49 CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 1je3 n GLN 50 N -0.05 0.52 -0.93 0.54 6.02 0.89 -4.79 117.38 119.58 1je3 n GLN 50 Ca 0.04 0.00 -0.22 0.00 -0.01 0.00 0.00 57.00 56.81 1je3 n GLN 50 Cb 0.22 -1.01 0.18 0.00 1.02 0.00 0.00 30.24 30.64 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 -0.46 0.00 0.00 1.08 -0.00 0.32 -4.94 117.00 113.00 1je3 n LEU 51 Ca 0.00 -0.92 0.00 0.00 -0.00 0.00 0.00 56.01 55.09 1je3 n LEU 51 Cb 0.01 -0.76 0.00 0.00 -0.00 0.00 0.00 43.42 42.67 1je3 n LEU 51 CO 0.00 -1.73 0.00 0.29 -0.00 0.00 0.00 177.39 175.95 1je3 n LYS 52 N -3.81 3.48 -0.40 1.47 5.02 -1.26 -5.01 118.16 117.66 1je3 n LYS 52 Ca 0.12 0.00 -0.07 0.00 -2.02 0.00 0.00 58.31 56.33 1je3 n LYS 52 Cb 0.44 0.00 0.06 0.00 -0.02 0.00 0.00 35.03 35.51 1je3 n LYS 52 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1je3 n LYS 53 N 0.00 1.46 0.00 1.97 5.02 -1.26 -4.56 118.16 120.79 1je3 n LYS 53 Ca 0.00 -0.99 0.00 0.00 -2.02 0.00 0.00 58.31 55.30 1je3 n LYS 53 Cb 0.00 -1.41 0.00 0.00 -0.02 0.00 0.00 35.03 33.60 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 -0.03 -0.71 3.74 0.72 0.00 -1.26 -5.02 105.19 102.63 1je3 n GLY 54 Ca 0.19 0.72 -0.28 0.00 0.00 0.00 0.00 46.02 46.64 1je3 n GLY 54 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1je3 s GLU 55 N 0.00 2.15 0.11 1.61 -1.05 -1.26 -4.86 118.70 115.39 1je3 s GLU 55 Ca 0.00 -2.12 -0.24 0.00 -0.15 0.00 0.00 54.97 52.46 1je3 s GLU 55 Cb 0.00 -1.76 0.07 0.00 -0.44 0.00 0.00 34.13 31.99 1je3 s GLU 55 CO 0.00 -0.24 0.59 0.42 0.95 0.00 0.00 175.26 176.98 1je3 s ILE 56 N -2.74 0.01 0.09 1.83 1.01 -1.26 -0.48 121.20 119.66 1je3 s ILE 56 Ca 0.27 -0.06 -0.05 0.00 0.00 0.00 0.00 60.65 60.81 1je3 s ILE 56 Cb 0.04 -1.01 -0.02 0.00 0.01 0.00 0.00 42.46 41.48 1je3 s ILE 56 CO 0.15 -0.03 0.11 -0.22 0.00 0.00 0.00 174.94 174.94 1je3 s LEU 57 N -2.37 1.77 -0.13 2.97 2.96 0.18 0.50 118.68 124.56 1je3 s LEU 57 Ca -0.02 -0.88 -0.05 0.00 -0.22 0.00 0.00 54.13 52.96 1je3 s LEU 57 Cb -0.01 0.66 0.06 0.00 0.50 0.00 0.00 46.19 47.41 1je3 s LEU 57 CO -0.07 -0.71 0.25 -1.61 -1.32 0.00 0.00 176.35 172.89 1je3 s GLU 58 N -3.92 0.14 -0.26 1.98 2.02 -0.92 -3.15 118.70 114.59 1je3 s GLU 58 Ca 0.10 0.69 0.01 0.00 0.02 0.00 0.00 54.97 55.79 1je3 s GLU 58 Cb 0.06 -0.13 0.05 0.00 0.10 0.00 0.00 34.13 34.20 1je3 s GLU 58 CO -0.07 -0.31 -0.08 0.08 0.02 0.00 0.00 175.26 174.89 1je3 s VAL 59 N 2.40 2.47 -0.57 2.63 1.01 0.78 0.24 120.40 129.35 1je3 s VAL 59 Ca 0.02 -1.41 0.02 0.00 0.00 0.00 0.00 61.98 60.61 1je3 s VAL 59 Cb -0.12 -2.37 0.14 0.00 0.00 0.00 0.00 36.38 34.03 1je3 s VAL 59 CO -0.08 0.04 0.33 -0.69 0.00 0.00 0.00 175.10 174.70 1je3 s VAL 60 N 1.19 2.95 0.35 2.92 1.01 0.86 -0.05 120.40 129.62 1je3 s VAL 60 Ca -0.05 -3.30 0.03 0.00 0.00 0.00 0.00 61.98 58.67 1je3 s VAL 60 Cb -0.19 -3.00 -0.05 0.00 0.00 0.00 0.00 36.38 33.15 1je3 s VAL 60 CO -0.05 -0.84 0.08 -0.44 0.00 0.00 0.00 175.10 173.86 1je3 s SER 61 N -0.10 2.42 -0.15 3.32 0.01 -1.08 -0.41 113.70 117.72 1je3 s SER 61 Ca 0.18 -1.48 0.01 0.00 1.31 0.00 0.00 55.95 55.97 1je3 s SER 61 Cb -0.23 0.15 0.00 0.00 0.21 0.00 0.00 66.02 66.15 1je3 s SER 61 CO -0.02 -0.73 -0.17 -0.62 0.41 0.00 0.00 173.24 172.11 1je3 s ASP 62 N -3.52 3.47 -0.10 2.44 -1.08 -1.14 -2.28 116.67 114.47 1je3 s ASP 62 Ca 0.32 -0.52 -0.28 0.00 -0.52 0.00 0.00 52.55 51.55 1je3 s ASP 62 Cb 0.07 -1.52 0.07 0.00 -1.46 0.00 0.00 42.92 40.07 1je3 s ASP 62 CO 0.15 0.08 0.66 0.00 0.52 0.00 0.00 175.17 176.58 1je3 h PRO 64 N 3.59 0.00 0.00 0.00 0.11 -1.97 -3.45 132.00 130.28 1je3 h PRO 64 Ca -0.28 0.00 -0.23 0.00 0.11 0.00 0.00 66.00 65.61 1je3 h PRO 64 Cb 1.15 0.00 0.10 0.00 0.11 0.00 0.00 31.00 32.36 1je3 h PRO 64 CO 0.30 0.19 0.14 1.04 -0.21 0.00 0.00 178.00 179.47 1je3 n GLN 65 N -3.36 -1.49 -0.11 1.05 6.02 -1.26 -5.02 117.38 113.22 1je3 n GLN 65 Ca 0.00 -1.04 -0.12 0.00 -0.01 0.00 0.00 57.00 55.83 1je3 n GLN 65 Cb 0.41 -0.83 -0.15 0.00 1.02 0.00 0.00 30.24 30.69 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 -3.76 0.46 -4.38 1.08 7.64 -1.26 -4.97 113.62 108.42 1je3 n SER 66 Ca 0.09 -0.02 -0.29 0.00 1.01 0.00 0.00 58.87 59.65 1je3 n SER 66 Cb 0.32 0.66 -0.13 0.00 -1.01 0.00 0.00 64.21 64.05 1je3 n SER 66 CO 0.00 0.00 0.00 -0.51 -3.01 0.00 0.00 175.04 171.52 1je3 s ILE 67 N -2.50 2.24 0.51 0.44 2.07 -1.26 -5.03 121.20 117.68 1je3 s ILE 67 Ca -0.16 -1.67 0.08 0.00 -1.41 0.00 0.00 60.65 57.49 1je3 s ILE 67 Cb 0.07 -1.97 0.05 0.00 0.13 0.00 0.00 42.46 40.74 1je3 s ILE 67 CO 0.78 0.15 0.70 0.20 -1.91 0.00 0.00 174.94 174.86 1je3 s ASN 68 N -1.88 5.32 0.47 4.50 0.02 -1.26 -5.01 114.94 117.11 1je3 s ASN 68 Ca 0.14 -0.55 0.27 0.00 -1.02 0.00 0.00 52.86 51.69 1je3 s ASN 68 Cb -0.10 -0.26 0.97 0.00 0.02 0.00 0.00 41.25 41.88 1je3 s ASN 68 CO 0.05 -1.09 1.84 -1.13 0.02 0.00 0.00 177.10 176.79 1je3 h ASN 69 N 0.34 0.00 0.28 -1.22 -0.73 -1.86 -2.79 115.58 109.60 1je3 h ASN 69 Ca -0.36 0.00 -0.01 0.00 1.87 0.00 0.00 56.30 57.80 1je3 h ASN 69 Cb 1.28 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.88 1je3 h ASN 69 CO 0.44 0.13 -0.14 0.40 -0.37 0.00 0.00 177.43 177.89 1je3 h ILE 70 N 0.00 0.72 -0.34 2.57 1.08 -1.91 -2.20 117.51 117.43 1je3 h ILE 70 Ca -0.00 -0.67 -0.08 0.00 -0.39 0.00 0.00 64.86 63.72 1je3 h ILE 70 Cb 0.73 1.06 -0.02 0.00 -3.07 0.00 0.00 36.82 35.52 1je3 h ILE 70 CO 0.02 0.13 -0.11 -0.65 -0.69 0.00 0.00 178.15 176.84 1je3 h PRO 71 N -0.76 0.59 0.00 2.37 0.11 -1.97 -2.08 132.00 130.25 1je3 h PRO 71 Ca -0.04 -0.18 -0.01 0.00 0.11 0.00 0.00 66.00 65.89 1je3 h PRO 71 Cb 0.50 -0.06 -0.00 0.00 0.11 0.00 0.00 31.00 31.55 1je3 h PRO 71 CO 0.06 0.70 -0.04 1.25 -0.21 0.00 0.00 178.00 179.77 1je3 h LEU 72 N 0.55 0.00 0.32 2.35 5.85 -1.51 -1.55 115.31 121.32 1je3 h LEU 72 Ca 0.10 0.00 -0.02 0.00 0.84 0.00 0.00 57.88 58.80 1je3 h LEU 72 Cb 0.52 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.55 1je3 h LEU 72 CO 0.03 0.04 -0.15 0.44 -0.34 0.00 0.00 178.44 178.45 1je3 h ASP 73 N 0.00 -0.36 -0.99 1.25 5.19 -0.71 -2.56 116.42 118.24 1je3 h ASP 73 Ca -0.00 0.01 0.02 0.00 -0.62 0.00 0.00 57.03 56.44 1je3 h ASP 73 Cb 0.30 0.09 -0.05 0.00 0.18 0.00 0.00 39.33 39.86 1je3 h ASP 73 CO 0.00 -0.05 0.65 0.00 -3.12 0.00 0.00 179.24 176.73 1je3 h ALA 74 N -1.38 1.31 -0.96 3.45 0.00 -1.54 -0.63 119.26 119.50 1je3 h ALA 74 Ca -0.04 -0.06 0.08 0.00 0.00 0.00 0.00 54.91 54.88 1je3 h ALA 74 Cb 0.33 -0.39 -0.07 0.00 0.00 0.00 0.00 17.79 17.65 1je3 h ALA 74 CO 0.07 0.63 0.61 0.00 0.00 0.00 0.00 179.25 180.57 1je3 h ARG 75 N 1.32 1.04 0.09 0.00 3.08 -1.38 0.18 114.38 118.72 1je3 h ARG 75 Ca 0.37 -0.06 -0.00 0.00 0.07 0.00 0.00 59.98 60.35 1je3 h ARG 75 Cb -0.12 -0.23 0.00 0.00 0.08 0.00 0.00 29.97 29.69 1je3 h ARG 75 CO -0.09 0.69 -0.04 -0.97 -1.07 0.00 0.00 179.97 178.49 1je3 h ASN 76 N 1.07 -0.11 0.00 7.04 -0.00 -0.92 -3.41 115.58 119.26 1je3 h ASN 76 Ca 0.43 -0.47 0.00 0.00 -0.00 0.00 0.00 56.30 56.27 1je3 h ASN 76 Cb 0.25 0.03 0.00 0.00 -0.00 0.00 0.00 38.32 38.60 1je3 h ASN 76 CO -0.20 0.47 0.00 1.57 -0.00 0.00 0.00 177.43 179.27 1je3 n HIS 77 N -4.87 0.00 0.00 0.67 -0.00 -0.32 -5.00 115.22 105.70 1je3 n HIS 77 Ca -0.08 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.10 1je3 n HIS 77 Cb 0.28 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.15 1je3 n HIS 77 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1je3 n GLY 78 N 0.80 -0.98 0.00 1.57 0.00 0.60 -5.06 105.19 102.11 1je3 n GLY 78 Ca 0.00 0.90 0.00 0.00 0.00 0.00 0.00 46.02 46.92 1je3 n GLY 78 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 173.32 174.90 1je3 n TYR 79 N 0.00 -1.84 0.00 1.61 4.11 -1.02 -4.78 117.16 115.24 1je3 n TYR 79 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.90 57.90 1je3 n TYR 79 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 39.34 39.34 1je3 n TYR 79 CO 0.00 0.00 0.00 2.41 -0.00 0.00 0.00 176.86 179.27 1je3 n THR 80 N -0.63 0.00 -3.59 -3.48 -1.04 -1.26 -5.03 114.28 99.25 1je3 n THR 80 Ca 0.00 0.00 -0.18 0.00 -2.04 0.00 0.00 64.05 61.83 1je3 n THR 80 Cb 0.00 -0.43 -0.14 0.00 -1.82 0.00 0.00 70.33 67.94 1je3 n THR 80 CO 0.00 0.00 0.00 -0.69 -0.64 0.00 0.00 175.07 173.74 1je3 s VAL 81 N -1.73 -0.30 -0.40 12.58 1.01 0.19 -4.94 120.40 126.80 1je3 s VAL 81 Ca 0.00 0.11 0.03 0.00 0.00 0.00 0.00 61.98 62.12 1je3 s VAL 81 Cb 0.00 -0.50 0.11 0.00 0.00 0.00 0.00 36.38 35.99 1je3 s VAL 81 CO 0.00 -0.04 0.14 -0.76 0.00 0.00 0.00 175.10 174.45 1je3 s LEU 82 N 2.32 3.93 0.28 3.92 2.01 -1.26 -1.45 118.68 128.42 1je3 s LEU 82 Ca 0.04 -2.37 0.08 0.00 0.01 0.00 0.00 54.13 51.89 1je3 s LEU 82 Cb -0.14 -1.42 -0.06 0.00 0.01 0.00 0.00 46.19 44.59 1je3 s LEU 82 CO -0.09 -0.33 -0.10 -1.81 1.01 0.00 0.00 176.35 175.03 1je3 s ASP 83 N 0.62 3.03 0.33 2.29 1.11 -0.59 -5.04 116.67 118.41 1je3 s ASP 83 Ca 0.13 -1.14 0.04 0.00 0.18 0.00 0.00 52.55 51.76 1je3 s ASP 83 Cb -0.21 -0.22 -0.02 0.00 1.07 0.00 0.00 42.92 43.54 1je3 s ASP 83 CO -0.07 -0.23 0.33 0.27 1.18 0.00 0.00 175.17 176.65 1je3 s ILE 84 N -2.86 0.00 0.08 0.77 -4.36 -1.26 -1.20 121.20 112.37 1je3 s ILE 84 Ca 0.29 -1.87 -0.02 0.00 -0.26 0.00 0.00 60.65 58.79 1je3 s ILE 84 Cb 0.01 -2.55 0.01 0.00 1.25 0.00 0.00 42.46 41.19 1je3 s ILE 84 CO 0.12 0.00 0.14 1.67 0.24 0.00 0.00 174.94 177.11 1je3 n GLN 85 N -0.59 0.20 -3.83 0.37 7.27 0.70 -4.94 117.38 116.56 1je3 n GLN 85 Ca 0.05 -0.54 -0.12 0.00 0.07 0.00 0.00 57.00 56.46 1je3 n GLN 85 Cb 0.62 0.59 -0.12 0.00 2.41 0.00 0.00 30.24 33.74 1je3 n GLN 85 CO 0.00 0.00 0.00 -1.14 0.07 0.00 0.00 177.06 175.99 1je3 s GLN 86 N -2.10 0.26 0.00 3.69 0.74 -1.26 -3.16 119.66 117.83 1je3 s GLN 86 Ca 0.05 0.07 0.00 0.00 0.05 0.00 0.00 55.36 55.53 1je3 s GLN 86 Cb -0.01 0.12 0.00 0.00 1.10 0.00 0.00 33.01 34.22 1je3 s GLN 86 CO 0.04 -0.04 0.00 -0.25 -0.55 0.00 0.00 175.29 174.48 1je3 n ASP 87 N 2.62 0.75 0.00 6.67 9.92 -1.11 -4.89 116.55 130.50 1je3 n ASP 87 Ca -0.15 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.11 1je3 n ASP 87 Cb 0.58 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 41.06 1je3 n ASP 87 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1je3 n GLY 88 N 5.00 -1.09 1.07 0.44 0.00 -1.26 -4.45 105.19 104.90 1je3 n GLY 88 Ca 0.00 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.07 1je3 n GLY 88 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1je3 n PRO 89 N 0.00 2.68 -2.17 1.61 -0.04 -1.26 -4.91 135.00 130.92 1je3 n PRO 89 Ca 0.00 -1.61 -0.02 0.00 -0.04 0.00 0.00 63.50 61.83 1je3 n PRO 89 Cb 0.00 -1.69 -0.01 0.00 -0.04 0.00 0.00 33.50 31.76 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 0.46 0.00 -3.89 0.52 -2.24 -1.26 -4.88 114.28 102.99 1je3 n THR 90 Ca 0.14 -0.18 -0.11 0.00 -2.27 0.00 0.00 64.05 61.64 1je3 n THR 90 Cb 0.61 0.08 -0.11 0.00 -2.10 0.00 0.00 70.33 68.81 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 -1.97 0.07 0.02 2.28 2.07 -0.96 -2.77 121.20 119.94 1je3 s ILE 91 Ca 0.03 -0.58 0.07 0.00 -1.41 0.00 0.00 60.65 58.75 1je3 s ILE 91 Cb 0.00 -0.33 -0.02 0.00 0.13 0.00 0.00 42.46 42.24 1je3 s ILE 91 CO 0.02 -0.32 -0.21 -0.60 -1.91 0.00 0.00 174.94 171.91 1je3 s ARG 92 N -1.07 1.56 0.11 3.50 3.52 -1.19 -2.63 118.95 122.76 1je3 s ARG 92 Ca -0.12 -0.88 0.05 0.00 -0.13 0.00 0.00 55.73 54.65 1je3 s ARG 92 Cb -0.07 -1.62 -0.04 0.00 -1.56 0.00 0.00 34.95 31.67 1je3 s ARG 92 CO 0.01 0.43 -0.12 0.71 -0.81 0.00 0.00 175.30 175.52 1je3 s TYR 93 N -0.68 1.22 -0.14 5.12 1.51 0.92 -0.22 117.35 125.09 1je3 s TYR 93 Ca 0.08 -0.63 -0.21 0.00 -1.01 0.00 0.00 57.07 55.30 1je3 s TYR 93 Cb -0.09 -0.65 0.05 0.00 -0.11 0.00 0.00 41.96 41.17 1je3 s TYR 93 CO 0.01 0.07 0.55 -0.48 -1.11 0.00 0.00 175.55 174.59 1je3 s LEU 94 N -2.56 -0.11 0.10 -1.29 2.34 -0.34 -0.16 118.68 116.66 1je3 s LEU 94 Ca 0.08 0.87 0.02 0.00 0.06 0.00 0.00 54.13 55.17 1je3 s LEU 94 Cb -0.03 1.97 -0.04 0.00 -0.56 0.00 0.00 46.19 47.53 1je3 s LEU 94 CO 0.01 -0.33 -0.08 0.27 -1.06 0.00 0.00 176.35 175.17 1je3 s ILE 95 N -0.31 0.77 0.17 1.48 -5.25 -1.19 -1.54 121.20 115.33 1je3 s ILE 95 Ca -0.05 -1.85 -0.16 0.00 -0.99 0.00 0.00 60.65 57.61 1je3 s ILE 95 Cb -0.03 -1.58 0.03 0.00 2.95 0.00 0.00 42.46 43.83 1je3 s ILE 95 CO 0.03 -0.78 0.46 0.00 -1.79 0.00 0.00 174.94 172.87 1je3 s GLN 96 N -3.51 1.27 0.00 0.37 -2.07 -0.53 0.48 119.66 115.67 1je3 s GLN 96 Ca 0.10 -0.86 0.00 0.00 -1.82 0.00 0.00 55.36 52.77 1je3 s GLN 96 Cb 0.03 0.49 0.00 0.00 -1.09 0.00 0.00 33.01 32.44 1je3 s GLN 96 CO -0.03 -0.52 0.40 1.17 -1.32 0.00 0.00 175.29 174.99