#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jjg n THR 2 N 0.00 0.21 -0.05 2.03 -2.24 -1.26 -4.85 114.28 108.13 1jjg n THR 2 Ca 0.00 -0.25 -0.21 0.00 -2.27 0.00 0.00 64.05 61.32 1jjg n THR 2 Cb 0.00 0.48 -0.13 0.00 -2.10 0.00 0.00 70.33 68.58 1jjg n THR 2 CO 0.00 0.00 0.00 0.58 -0.57 0.00 0.00 175.07 175.08 1jjg h VAL 3 N 5.69 0.93 -3.70 2.28 2.07 -2.10 -3.47 116.25 117.95 1jjg h VAL 3 Ca 0.00 -2.29 -0.20 0.00 0.82 0.00 0.00 66.70 65.04 1jjg h VAL 3 Cb 1.30 2.49 -0.25 0.00 -1.52 0.00 0.00 31.29 33.31 1jjg h VAL 3 CO 0.00 0.57 -0.65 -0.51 0.02 0.00 0.00 177.57 177.00 1jjg s ILE 4 N -2.43 0.04 0.32 4.57 2.07 -1.26 -5.15 121.20 119.35 1jjg s ILE 4 Ca -0.24 -0.32 -0.09 0.00 -1.41 0.00 0.00 60.65 58.59 1jjg s ILE 4 Cb 0.05 -0.17 -0.06 0.00 0.13 0.00 0.00 42.46 42.41 1jjg s ILE 4 CO 0.69 -0.18 0.64 -1.59 -1.91 0.00 0.00 174.94 172.59 1jjg s LYS 5 N -0.54 3.75 -0.04 3.50 -2.85 -1.26 -5.03 119.74 117.27 1jjg s LYS 5 Ca -0.06 0.28 -0.02 0.00 -1.00 0.00 0.00 55.97 55.17 1jjg s LYS 5 Cb -0.04 -2.54 -0.01 0.00 -2.06 0.00 0.00 37.83 33.18 1jjg s LYS 5 CO -0.00 0.15 0.11 -1.00 0.10 0.00 0.00 175.35 174.71 1jjg h PRO 6 N 1.77 -0.06 0.00 1.78 0.13 -2.01 -3.50 132.00 130.12 1jjg h PRO 6 Ca -0.47 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 1jjg h PRO 6 Cb 1.18 0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.33 1jjg h PRO 6 CO 0.66 -0.04 0.00 0.45 -0.23 0.00 0.00 178.00 178.84 1jjg n SER 7 N -3.44 0.02 -3.91 1.44 2.88 -1.26 -5.06 113.62 104.29 1jjg n SER 7 Ca -0.01 0.00 -0.10 0.00 -1.33 0.00 0.00 58.87 57.43 1jjg n SER 7 Cb 0.02 0.00 -0.11 0.00 -0.75 0.00 0.00 64.21 63.37 1jjg n SER 7 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1jjg s SER 8 N 1.00 0.09 0.01 -3.46 0.01 -1.26 -5.06 113.70 105.04 1jjg s SER 8 Ca 0.00 -0.24 -0.25 0.00 1.31 0.00 0.00 55.95 56.77 1jjg s SER 8 Cb 0.00 0.15 -0.18 0.00 0.21 0.00 0.00 66.02 66.20 1jjg s SER 8 CO 0.00 -0.26 1.36 -0.09 0.41 0.00 0.00 173.24 174.66 1jjg h ARG 9 N 4.86 -0.18 -6.65 12.44 2.43 -2.02 -3.35 114.38 121.90 1jjg h ARG 9 Ca -0.30 0.01 -0.56 0.00 -0.81 0.00 0.00 59.98 58.32 1jjg h ARG 9 Cb 1.20 0.04 -0.07 0.00 -0.42 0.00 0.00 29.97 30.73 1jjg h ARG 9 CO 0.42 0.13 0.98 -1.25 -1.51 0.00 0.00 179.97 178.74 1jjg s PRO 10 N -4.85 3.66 -0.26 0.20 0.04 -1.26 -4.42 135.00 128.12 1jjg s PRO 10 Ca -0.15 0.64 -0.02 0.00 0.04 0.00 0.00 61.00 61.51 1jjg s PRO 10 Cb 0.03 -3.95 0.01 0.00 0.04 0.00 0.00 34.50 30.62 1jjg s PRO 10 CO 0.62 -1.47 0.04 0.54 0.04 0.00 0.00 177.00 176.76 1jjg n ARG 11 N 7.98 -3.30 -1.19 4.56 3.00 -1.26 -5.02 116.66 121.42 1jjg n ARG 11 Ca 0.13 2.65 -0.20 0.00 -0.01 0.00 0.00 57.85 60.43 1jjg n ARG 11 Cb 0.49 -4.87 0.14 0.00 0.00 0.00 0.00 32.46 28.22 1jjg n ARG 11 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.63 177.28 1jjg n PRO 12 N 0.78 -1.10 -2.71 5.56 -0.04 -1.26 -4.70 135.00 131.54 1jjg n PRO 12 Ca -0.06 -1.35 -0.07 0.00 -0.04 0.00 0.00 63.50 61.98 1jjg n PRO 12 Cb 0.10 -0.94 0.10 0.00 -0.04 0.00 0.00 33.50 32.72 1jjg n PRO 12 CO 0.00 0.00 0.00 -2.13 -0.04 0.00 0.00 175.50 173.33 1jjg n ARG 13 N -3.01 1.06 -0.23 0.54 0.63 -1.26 -5.00 116.66 109.38 1jjg n ARG 13 Ca 0.11 -1.76 0.02 0.00 -0.92 0.00 0.00 57.85 55.30 1jjg n ARG 13 Cb 0.39 -0.36 0.10 0.00 0.45 0.00 0.00 32.46 33.04 1jjg n ARG 13 CO 0.00 0.00 0.00 0.87 -2.51 0.00 0.00 177.63 175.99 1jjg h LYS 14 N 2.28 0.04 -4.90 -0.14 1.79 -1.99 -3.43 116.57 110.22 1jjg h LYS 14 Ca -0.24 -0.00 -0.46 0.00 -2.18 0.00 0.00 60.65 57.77 1jjg h LYS 14 Cb 1.23 -0.01 -0.13 0.00 -1.58 0.00 0.00 32.23 31.74 1jjg h LYS 14 CO -0.01 0.03 -0.52 -0.80 -1.08 0.00 0.00 179.45 177.06 1jjg s ASN 15 N -5.22 1.78 0.00 0.86 0.01 -1.26 -5.04 114.94 106.07 1jjg s ASN 15 Ca -0.14 -1.66 0.25 0.00 -0.71 0.00 0.00 52.86 50.59 1jjg s ASN 15 Cb 0.21 0.49 0.44 0.00 0.41 0.00 0.00 41.25 42.80 1jjg s ASN 15 CO 0.74 -0.98 1.37 0.29 -1.51 0.00 0.00 177.10 177.02 1jjg n LYS 16 N -0.65 0.25 -3.66 -0.60 5.02 -1.26 -4.83 118.16 112.43 1jjg n LYS 16 Ca 0.02 -0.16 -0.06 0.00 -2.02 0.00 0.00 58.31 56.09 1jjg n LYS 16 Cb 0.64 -1.50 -0.07 0.00 -0.02 0.00 0.00 35.03 34.08 1jjg n LYS 16 CO 0.00 0.00 0.00 1.21 -0.52 0.00 0.00 177.40 178.09 1jjg s ASN 17 N -2.86 -0.72 -0.21 4.39 2.47 -1.26 -5.04 114.94 111.72 1jjg s ASN 17 Ca 0.14 1.27 0.09 0.00 0.42 0.00 0.00 52.86 54.78 1jjg s ASN 17 Cb 0.18 1.60 -0.19 0.00 -1.45 0.00 0.00 41.25 41.39 1jjg s ASN 17 CO 0.68 -0.22 -0.07 -0.38 -3.72 0.00 0.00 177.10 173.38 1jjg n ILE 18 N 5.06 1.31 -0.83 -5.21 5.41 -1.26 -4.99 119.36 118.85 1jjg n ILE 18 Ca -0.14 -0.65 -0.36 0.00 1.00 0.00 0.00 62.75 62.60 1jjg n ILE 18 Cb 0.52 -0.92 0.10 0.00 -0.71 0.00 0.00 39.64 38.64 1jjg n ILE 18 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 176.55 176.84 1jjg n LYS 19 N -2.93 -0.82 0.00 0.38 4.01 -1.26 -4.93 118.16 112.61 1jjg n LYS 19 Ca -0.36 -0.23 0.00 0.00 -0.51 0.00 0.00 58.31 57.21 1jjg n LYS 19 Cb 1.02 -1.36 0.00 0.00 -0.51 0.00 0.00 35.03 34.19 1jjg n LYS 19 CO 0.00 0.00 0.00 1.55 -1.11 0.00 0.00 177.40 177.84 1jjg n VAL 20 N -3.95 0.00 -4.42 -0.18 3.14 -1.26 -5.03 118.33 106.63 1jjg n VAL 20 Ca -0.01 -0.32 -0.34 0.00 -2.96 0.00 0.00 64.34 60.71 1jjg n VAL 20 Cb 0.69 1.26 -0.11 0.00 -1.06 0.00 0.00 33.84 34.61 1jjg n VAL 20 CO 0.00 0.00 0.00 0.21 -6.46 0.00 0.00 176.83 170.58 1jjg s ASN 21 N -0.18 4.94 0.91 6.55 2.47 -1.26 -5.10 114.94 123.28 1jjg s ASN 21 Ca 0.00 -0.01 -0.12 0.00 0.42 0.00 0.00 52.86 53.15 1jjg s ASN 21 Cb 0.00 -1.56 0.14 0.00 -1.45 0.00 0.00 41.25 38.37 1jjg s ASN 21 CO 0.00 0.28 1.09 0.28 -3.72 0.00 0.00 177.10 175.03 1jjg s THR 22 N -0.27 2.55 -0.52 -5.21 -1.32 -1.26 -4.84 115.64 104.76 1jjg s THR 22 Ca 0.05 0.18 -0.26 0.00 -1.21 0.00 0.00 61.69 60.45 1jjg s THR 22 Cb -0.12 -2.67 -0.06 0.00 -1.51 0.00 0.00 72.50 68.14 1jjg s THR 22 CO 0.02 -0.23 2.29 -0.31 -2.21 0.00 0.00 174.62 174.18 1jjg s TYR 23 N -2.94 1.20 0.00 9.09 1.51 -1.26 -4.84 117.35 120.11 1jjg s TYR 23 Ca 0.64 1.40 0.00 0.00 -1.01 0.00 0.00 57.07 58.10 1jjg s TYR 23 Cb -0.18 -3.69 0.00 0.00 -0.11 0.00 0.00 41.96 37.98 1jjg s TYR 23 CO 0.57 -2.46 0.16 -2.13 -1.11 0.00 0.00 175.55 170.58 1jjg n ARG 24 N 9.05 0.00 0.06 -0.62 0.63 -1.26 -4.98 116.66 119.54 1jjg n ARG 24 Ca 0.33 0.07 0.00 0.00 -0.92 0.00 0.00 57.85 57.33 1jjg n ARG 24 Cb 0.54 -0.71 0.00 0.00 0.45 0.00 0.00 32.46 32.74 1jjg n ARG 24 CO 0.00 0.00 0.00 2.41 -2.51 0.00 0.00 177.63 177.53 1jjg n THR 25 N -0.70 0.24 0.00 5.15 -1.04 -1.26 -5.05 114.28 111.62 1jjg n THR 25 Ca 0.00 0.08 0.00 0.00 -2.04 0.00 0.00 64.05 62.09 1jjg n THR 25 Cb 0.00 -0.65 0.00 0.00 -1.82 0.00 0.00 70.33 67.86 1jjg n THR 25 CO 0.00 0.00 0.00 -1.54 -0.64 0.00 0.00 175.07 172.89 1jjg n SER 26 N -3.05 0.00 -2.97 8.00 3.41 -1.26 -5.11 113.62 112.64 1jjg n SER 26 Ca 0.00 0.00 -0.01 0.00 -0.26 0.00 0.00 58.87 58.60 1jjg n SER 26 Cb 0.00 0.02 -0.01 0.00 -0.26 0.00 0.00 64.21 63.96 1jjg n SER 26 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1jjg n ALA 27 N -1.68 -2.21 -2.54 7.33 0.00 -1.26 -4.49 120.51 115.66 1jjg n ALA 27 Ca 0.00 0.53 -0.01 0.00 0.00 0.00 0.00 53.44 53.96 1jjg n ALA 27 Cb 0.00 -1.36 -0.01 0.00 0.00 0.00 0.00 19.45 18.08 1jjg n ALA 27 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 1jjg n MET 28 N 1.70 -3.27 -0.48 0.00 2.81 -1.26 -5.00 117.12 111.63 1jjg n MET 28 Ca -0.08 2.63 0.00 0.00 -1.81 0.00 0.00 57.70 58.45 1jjg n MET 28 Cb 0.28 -4.80 0.00 0.00 -0.71 0.00 0.00 33.22 27.98 1jjg n MET 28 CO 0.00 0.00 0.00 -0.25 1.51 0.00 0.00 175.97 177.23 1jjg n ASP 29 N 0.78 0.00 -4.56 7.83 9.92 -1.26 -5.04 116.55 124.22 1jjg n ASP 29 Ca -0.07 -1.22 -0.27 0.00 -0.53 0.00 0.00 54.79 52.70 1jjg n ASP 29 Cb 0.11 -0.04 -0.05 0.00 -0.64 0.00 0.00 41.12 40.50 1jjg n ASP 29 CO 0.00 0.00 0.00 -0.22 0.13 0.00 0.00 177.20 177.11 1jjg s LEU 30 N 0.00 3.16 0.91 0.64 2.96 -1.26 -4.94 118.68 120.15 1jjg s LEU 30 Ca 0.00 -0.86 -0.14 0.00 -0.22 0.00 0.00 54.13 52.91 1jjg s LEU 30 Cb 0.00 -2.56 0.17 0.00 0.50 0.00 0.00 46.19 44.30 1jjg s LEU 30 CO 0.00 -2.75 1.26 -0.44 -1.32 0.00 0.00 176.35 173.10 1jjg s SER 31 N 7.68 3.48 0.85 3.68 0.01 -1.26 -4.83 113.70 123.31 1jjg s SER 31 Ca 0.69 0.29 -0.12 0.00 1.31 0.00 0.00 55.95 58.12 1jjg s SER 31 Cb -0.05 -0.45 0.10 0.00 0.21 0.00 0.00 66.02 65.83 1jjg s SER 31 CO 0.01 -2.50 1.17 -2.16 0.41 0.00 0.00 173.24 170.17 1jjg s PRO 32 N -5.76 1.64 -0.23 12.44 0.04 -1.26 -4.69 135.00 137.18 1jjg s PRO 32 Ca 0.71 0.16 -0.02 0.00 0.04 0.00 0.00 61.00 61.89 1jjg s PRO 32 Cb -0.05 -1.91 0.01 0.00 0.04 0.00 0.00 34.50 32.59 1jjg s PRO 32 CO 0.51 -1.83 0.04 0.41 0.04 0.00 0.00 177.00 176.17 1jjg n GLY 33 N -2.94 -3.65 3.79 0.56 0.00 -0.79 -5.01 105.19 97.14 1jjg n GLY 33 Ca 0.08 0.59 -0.05 0.00 0.00 0.00 0.00 46.02 46.64 1jjg n GLY 33 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1jjg s SER 34 N -1.33 -0.22 0.03 1.61 0.15 -1.26 -4.91 113.70 107.77 1jjg s SER 34 Ca -0.05 -0.47 0.08 0.00 0.70 0.00 0.00 55.95 56.22 1jjg s SER 34 Cb 0.00 0.58 -0.03 0.00 -1.71 0.00 0.00 66.02 64.87 1jjg s SER 34 CO 0.64 -1.07 -0.24 0.68 1.20 0.00 0.00 173.24 174.44 1jjg s VAL 35 N -3.54 2.29 0.13 4.45 -7.23 -1.26 -1.45 120.40 113.79 1jjg s VAL 35 Ca 0.11 -1.28 -0.25 0.00 -1.81 0.00 0.00 61.98 58.76 1jjg s VAL 35 Cb -0.03 -1.89 0.07 0.00 0.56 0.00 0.00 36.38 35.09 1jjg s VAL 35 CO 0.04 0.41 0.88 -1.38 -0.31 0.00 0.00 175.10 174.74 1jjg s HIS 36 N -0.79 -0.22 -0.00 2.82 -3.43 -0.88 -4.99 115.29 107.79 1jjg s HIS 36 Ca 0.12 -0.06 -0.05 0.00 -0.80 0.00 0.00 55.06 54.28 1jjg s HIS 36 Cb -0.10 0.62 -0.04 0.00 -1.43 0.00 0.00 32.58 31.62 1jjg s HIS 36 CO 0.02 -0.82 0.22 -2.00 -2.00 0.00 0.00 174.74 170.17 1jjg s GLU 37 N -3.37 3.51 0.33 -0.38 2.12 -1.26 -1.98 118.70 117.66 1jjg s GLU 37 Ca 0.09 -0.20 -0.08 0.00 0.36 0.00 0.00 54.97 55.14 1jjg s GLU 37 Cb -0.02 -3.09 0.01 0.00 0.26 0.00 0.00 34.13 31.30 1jjg s GLU 37 CO -0.01 0.66 0.54 0.20 -0.54 0.00 0.00 175.26 176.12 1jjg s GLY 38 N -1.80 0.99 0.12 -1.50 0.00 -0.85 -4.97 107.32 99.30 1jjg s GLY 38 Ca 0.27 -1.18 -0.03 0.00 0.00 0.00 0.00 44.72 43.79 1jjg s GLY 38 CO 0.17 -0.75 0.33 -0.42 0.00 0.00 0.00 173.10 172.43 1jjg s ILE 39 N -3.17 5.24 -0.03 0.90 1.01 -0.74 -1.72 121.20 122.69 1jjg s ILE 39 Ca 0.25 -0.15 -0.07 0.00 0.00 0.00 0.00 60.65 60.68 1jjg s ILE 39 Cb -0.01 -3.64 -0.05 0.00 0.01 0.00 0.00 42.46 38.77 1jjg s ILE 39 CO 0.15 0.04 0.23 -0.69 0.00 0.00 0.00 174.94 174.68 1jjg s VAL 40 N -1.64 5.35 0.03 2.92 1.01 -0.31 -1.81 120.40 125.95 1jjg s VAL 40 Ca 0.39 0.21 -0.02 0.00 0.00 0.00 0.00 61.98 62.55 1jjg s VAL 40 Cb -0.12 -3.53 -0.02 0.00 0.00 0.00 0.00 36.38 32.71 1jjg s VAL 40 CO 0.26 0.46 0.02 -0.47 0.00 0.00 0.00 175.10 175.37 1jjg s TYR 41 N -1.20 0.27 -0.26 5.22 5.04 0.35 -0.62 117.35 126.16 1jjg s TYR 41 Ca 0.23 -0.59 -0.12 0.00 -2.44 0.00 0.00 57.07 54.16 1jjg s TYR 41 Cb -0.13 -0.20 -0.05 0.00 0.35 0.00 0.00 41.96 41.93 1jjg s TYR 41 CO 0.12 -0.28 0.22 0.12 -1.34 0.00 0.00 175.55 174.39 1jjg s PHE 42 N -2.24 3.27 0.31 4.97 2.19 -1.26 -1.47 117.98 123.74 1jjg s PHE 42 Ca -0.08 0.23 0.09 0.00 0.33 0.00 0.00 56.93 57.50 1jjg s PHE 42 Cb -0.04 -2.39 -0.05 0.00 -1.31 0.00 0.00 43.02 39.24 1jjg s PHE 42 CO -0.03 -0.09 0.05 0.21 1.83 0.00 0.00 175.22 177.19 1jjg s LYS 43 N 1.55 2.27 0.00 10.12 2.36 -1.22 -4.91 119.74 129.90 1jjg s LYS 43 Ca 0.09 -1.55 0.15 0.00 -2.55 0.00 0.00 55.97 52.12 1jjg s LYS 43 Cb -0.15 -2.11 0.69 0.00 -1.05 0.00 0.00 37.83 35.21 1jjg s LYS 43 CO 0.09 0.22 1.46 -3.47 1.55 0.00 0.00 175.35 175.19 1jjg n ASP 44 N -1.00 0.00 -0.06 1.43 -0.08 -1.26 -3.65 116.55 111.93 1jjg n ASP 44 Ca -0.05 0.34 -0.06 0.00 -1.51 0.00 0.00 54.79 53.52 1jjg n ASP 44 Cb 0.61 -0.42 -0.02 0.00 2.34 0.00 0.00 41.12 43.62 1jjg n ASP 44 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1jjg n GLY 45 N 0.03 -0.60 0.00 0.27 0.00 -1.26 -5.09 105.19 98.55 1jjg n GLY 45 Ca 0.05 -0.20 0.00 0.00 0.00 0.00 0.00 46.02 45.86 1jjg n GLY 45 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1jjg n ILE 46 N -3.88 0.00 -4.36 -0.61 -0.00 -1.24 -5.15 119.36 104.12 1jjg n ILE 46 Ca -0.09 0.00 -0.19 0.00 -0.00 0.00 0.00 62.75 62.48 1jjg n ILE 46 Cb 0.32 0.00 -0.10 0.00 -0.00 0.00 0.00 39.64 39.86 1jjg n ILE 46 CO 0.00 0.00 0.00 -0.36 -0.00 0.00 0.00 176.55 176.19 1jjg s PHE 47 N 0.40 1.72 -0.04 1.39 0.08 -0.87 -3.45 117.98 117.22 1jjg s PHE 47 Ca 0.00 -0.67 -0.01 0.00 0.12 0.00 0.00 56.93 56.37 1jjg s PHE 47 Cb 0.00 -0.88 0.03 0.00 -0.57 0.00 0.00 43.02 41.60 1jjg s PHE 47 CO 0.00 0.26 0.02 0.21 -0.10 0.00 0.00 175.22 175.61 1jjg s LYS 48 N -3.70 0.17 -0.29 0.44 2.20 -0.54 -0.85 119.74 117.17 1jjg s LYS 48 Ca 0.25 0.19 -0.10 0.00 -0.36 0.00 0.00 55.97 55.95 1jjg s LYS 48 Cb 0.02 -0.52 -0.04 0.00 -1.51 0.00 0.00 37.83 35.78 1jjg s LYS 48 CO 0.08 -0.22 0.17 0.08 -0.36 0.00 0.00 175.35 175.09 1jjg s VAL 49 N 1.52 4.99 -0.21 4.02 1.01 0.46 -0.49 120.40 131.70 1jjg s VAL 49 Ca -0.03 -0.03 -0.11 0.00 0.00 0.00 0.00 61.98 61.80 1jjg s VAL 49 Cb -0.13 -3.42 -0.05 0.00 0.00 0.00 0.00 36.38 32.79 1jjg s VAL 49 CO -0.03 0.21 0.19 -0.60 0.00 0.00 0.00 175.10 174.88 1jjg s ARG 50 N 1.70 4.16 -1.20 2.72 3.52 -0.75 -0.58 118.95 128.52 1jjg s ARG 50 Ca 0.06 -0.14 -0.07 0.00 -0.13 0.00 0.00 55.73 55.46 1jjg s ARG 50 Cb -0.16 -3.47 0.22 0.00 -1.56 0.00 0.00 34.95 29.98 1jjg s ARG 50 CO 0.09 0.18 1.76 1.28 -0.81 0.00 0.00 175.30 177.79 1jjg n LEU 51 N 3.88 6.68 -4.71 -0.88 7.99 -0.84 -1.79 117.00 127.34 1jjg n LEU 51 Ca -0.14 -4.90 -0.42 0.00 -0.01 0.00 0.00 56.01 50.54 1jjg n LEU 51 Cb 0.52 -1.38 -0.03 0.00 -0.11 0.00 0.00 43.42 42.42 1jjg n LEU 51 CO 0.37 1.56 1.23 -0.22 -1.51 0.00 0.00 177.39 178.83 1jjg s LEU 52 N -1.41 4.37 0.00 2.23 2.96 -1.26 -2.11 118.68 123.46 1jjg s LEU 52 Ca 0.37 2.55 0.00 0.00 -0.22 0.00 0.00 54.13 56.83 1jjg s LEU 52 Cb 0.09 -3.59 0.00 0.00 0.50 0.00 0.00 46.19 43.19 1jjg s LEU 52 CO 0.04 -0.82 0.00 0.61 -1.32 0.00 0.00 176.35 174.86 1jjg n GLY 53 N 3.78 2.19 2.88 7.98 0.00 -1.26 -4.91 105.19 115.84 1jjg n GLY 53 Ca 0.14 -0.03 -0.40 0.00 0.00 0.00 0.00 46.02 45.74 1jjg n GLY 53 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1jjg n TYR 54 N 0.00 2.92 -4.37 1.61 9.36 -0.90 -5.02 117.16 120.76 1jjg n TYR 54 Ca 0.00 -2.34 0.00 0.00 3.32 0.00 0.00 57.90 58.88 1jjg n TYR 54 Cb 0.00 -1.20 0.00 0.00 -0.63 0.00 0.00 39.34 37.51 1jjg n TYR 54 CO 0.00 0.00 0.00 0.39 0.22 0.00 0.00 176.86 177.47 1jjg n GLU 55 N -0.44 0.00 -0.06 2.98 -0.58 -1.26 -3.16 120.64 118.12 1jjg n GLU 55 Ca 0.53 0.00 0.01 0.00 -0.42 0.00 0.00 57.16 57.29 1jjg n GLU 55 Cb 0.24 0.00 0.05 0.00 -0.57 0.00 0.00 31.44 31.16 1jjg n GLU 55 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1jjg n GLY 56 N 0.00 -0.14 3.33 0.62 0.00 -1.26 -4.73 105.19 103.01 1jjg n GLY 56 Ca 0.00 -0.11 -0.55 0.00 0.00 0.00 0.00 46.02 45.36 1jjg n GLY 56 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1jjg n HIS 57 N -0.16 1.19 -3.92 1.61 8.25 -1.19 -4.87 115.22 116.13 1jjg n HIS 57 Ca 0.03 0.61 -0.35 0.00 -0.26 0.00 0.00 57.72 57.75 1jjg n HIS 57 Cb 0.14 -2.36 -0.14 0.00 1.12 0.00 0.00 29.99 28.75 1jjg n HIS 57 CO 0.00 0.00 0.00 -2.00 0.64 0.00 0.00 176.34 174.98 1jjg s GLU 58 N 6.43 2.41 0.18 -0.41 2.12 -0.41 -1.98 118.70 127.03 1jjg s GLU 58 Ca 1.19 -1.28 0.04 0.00 0.36 0.00 0.00 54.97 55.28 1jjg s GLU 58 Cb -1.31 -3.16 -0.03 0.00 0.26 0.00 0.00 34.13 29.88 1jjg s GLU 58 CO 0.60 -0.62 0.25 0.00 -0.54 0.00 0.00 175.26 174.95 1jjg s ILE 60 N -1.82 1.49 -0.19 0.00 -4.36 -0.48 -0.40 121.20 115.44 1jjg s ILE 60 Ca 0.33 -0.75 -0.12 0.00 -0.26 0.00 0.00 60.65 59.85 1jjg s ILE 60 Cb -0.10 -1.28 -0.05 0.00 1.25 0.00 0.00 42.46 42.29 1jjg s ILE 60 CO 0.27 0.43 0.23 -0.22 0.24 0.00 0.00 174.94 175.89 1jjg s LEU 61 N -0.01 4.21 0.00 0.37 0.20 -0.03 0.12 118.68 123.54 1jjg s LEU 61 Ca -0.03 0.37 0.00 0.00 0.69 0.00 0.00 54.13 55.15 1jjg s LEU 61 Cb -0.11 -2.26 0.00 0.00 -0.43 0.00 0.00 46.19 43.38 1jjg s LEU 61 CO 0.02 0.10 0.00 -0.11 -0.29 0.00 0.00 176.35 176.07 1jjg n LEU 62 N 3.74 0.00 -0.17 -0.68 0.00 -1.02 -2.04 117.00 116.84 1jjg n LEU 62 Ca -0.13 0.00 -0.02 0.00 0.00 0.00 0.00 56.01 55.86 1jjg n LEU 62 Cb 0.52 0.00 0.06 0.00 0.00 0.00 0.00 43.42 43.99 1jjg n LEU 62 CO 0.38 0.00 0.80 0.44 0.00 0.00 0.00 177.39 179.02 1jjg h ASP 63 N 0.00 -0.35 -0.38 1.96 5.19 -1.83 0.17 116.42 121.17 1jjg h ASP 63 Ca 0.00 0.14 -0.25 0.00 -0.62 0.00 0.00 57.03 56.30 1jjg h ASP 63 Cb 0.00 0.27 -0.11 0.00 0.18 0.00 0.00 39.33 39.68 1jjg h ASP 63 CO 0.00 -0.13 0.29 0.00 -3.12 0.00 0.00 179.24 176.29 1jjg n TYR 64 N -5.31 1.13 -0.36 4.55 9.36 -1.26 -4.56 117.16 120.72 1jjg n TYR 64 Ca 0.06 -1.72 0.25 0.00 3.32 0.00 0.00 57.90 59.81 1jjg n TYR 64 Cb 0.29 -0.89 0.51 0.00 -0.63 0.00 0.00 39.34 38.61 1jjg n TYR 64 CO 0.00 0.00 0.00 1.25 0.22 0.00 0.00 176.86 178.33 1jjg h LEU 65 N 2.79 0.46 -1.03 2.98 6.46 -1.02 -3.44 115.31 122.51 1jjg h LEU 65 Ca 0.22 0.14 0.00 0.00 -0.12 0.00 0.00 57.88 58.12 1jjg h LEU 65 Cb 0.94 0.08 0.00 0.00 -0.73 0.00 0.00 40.66 40.95 1jjg h LEU 65 CO 0.57 -0.05 -0.71 -3.20 -0.62 0.00 0.00 178.44 174.43 1jjg n ASN 66 N -4.82 -7.48 -3.97 1.25 5.15 -1.26 -4.96 115.26 99.16 1jjg n ASN 66 Ca 0.30 1.01 -0.30 0.00 -0.60 0.00 0.00 54.58 55.00 1jjg n ASN 66 Cb 1.01 -3.65 0.22 0.00 -0.53 0.00 0.00 39.78 36.83 1jjg n ASN 66 CO 0.00 0.00 0.00 -0.31 1.40 0.00 0.00 177.26 178.35 1jjg s TYR 67 N -1.40 0.87 -0.22 1.20 2.02 -1.26 -5.08 117.35 113.48 1jjg s TYR 67 Ca 0.00 0.52 -0.30 0.00 -0.37 0.00 0.00 57.07 56.92 1jjg s TYR 67 Cb 0.00 -3.54 0.16 0.00 -0.40 0.00 0.00 41.96 38.18 1jjg s TYR 67 CO 0.00 -3.55 1.18 0.50 -1.57 0.00 0.00 175.55 172.11 1jjg s ARG 68 N -5.44 0.33 -0.07 -0.62 3.52 -1.26 -5.08 118.95 110.32 1jjg s ARG 68 Ca 0.71 0.09 -0.03 0.00 -0.13 0.00 0.00 55.73 56.36 1jjg s ARG 68 Cb -0.10 0.16 -0.03 0.00 -1.56 0.00 0.00 34.95 33.42 1jjg s ARG 68 CO 0.56 -0.10 -0.09 1.04 -0.81 0.00 0.00 175.30 175.90 1jjg n GLN 69 N 0.65 0.14 -1.59 5.12 3.00 -1.26 -5.05 117.38 118.40 1jjg n GLN 69 Ca -0.05 0.06 -0.30 0.00 -0.01 0.00 0.00 57.00 56.70 1jjg n GLN 69 Cb 0.58 -0.74 0.22 0.00 0.00 0.00 0.00 30.24 30.31 1jjg n GLN 69 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.06 177.40 1jjg s ASP 70 N -5.62 1.94 -0.42 1.08 2.15 -1.26 -5.03 116.67 109.50 1jjg s ASP 70 Ca -0.09 0.30 0.09 0.00 0.43 0.00 0.00 52.55 53.28 1jjg s ASP 70 Cb 0.04 -0.34 0.30 0.00 -0.30 0.00 0.00 42.92 42.62 1jjg s ASP 70 CO 0.12 -3.46 0.67 0.35 -0.17 0.00 0.00 175.17 172.67 1jjg n THR 71 N -4.26 0.18 -2.66 1.71 -2.24 -1.26 -4.95 114.28 100.79 1jjg n THR 71 Ca 0.16 -4.51 -0.31 0.00 -2.27 0.00 0.00 64.05 57.12 1jjg n THR 71 Cb 0.59 -1.24 -0.01 0.00 -2.10 0.00 0.00 70.33 67.57 1jjg n THR 71 CO 0.00 0.00 0.00 0.18 -0.57 0.00 0.00 175.07 174.68 1jjg n LEU 72 N 0.75 5.42 -2.14 3.22 4.77 -1.26 -4.78 117.00 122.98 1jjg n LEU 72 Ca 0.24 -5.43 -0.29 0.00 -0.03 0.00 0.00 56.01 50.51 1jjg n LEU 72 Cb 0.56 -0.70 0.07 0.00 -2.33 0.00 0.00 43.42 41.01 1jjg n LEU 72 CO 0.23 2.21 0.97 0.47 -1.33 0.00 0.00 177.39 179.93 1jjg n ASP 73 N -0.30 6.22 0.08 -1.43 9.92 -1.26 -4.61 116.55 125.17 1jjg n ASP 73 Ca 0.38 -3.77 -0.22 0.00 -0.53 0.00 0.00 54.79 50.66 1jjg n ASP 73 Cb 0.42 -0.73 -0.12 0.00 -0.64 0.00 0.00 41.12 40.04 1jjg n ASP 73 CO 0.00 0.00 0.00 0.03 0.13 0.00 0.00 177.20 177.36 1jjg h ARG 74 N 1.94 0.64 -0.21 -1.24 2.47 -2.02 -3.12 114.38 112.85 1jjg h ARG 74 Ca 0.50 -0.82 -0.11 0.00 -1.26 0.00 0.00 59.98 58.30 1jjg h ARG 74 Cb 1.21 0.26 -0.01 0.00 -1.65 0.00 0.00 29.97 29.78 1jjg h ARG 74 CO 1.21 1.37 -0.33 1.25 0.56 0.00 0.00 179.97 184.03 1jjg h LEU 75 N 0.30 0.46 -1.41 3.04 5.85 -2.01 -2.64 115.31 118.90 1jjg h LEU 75 Ca -0.18 -0.18 -0.06 0.00 0.84 0.00 0.00 57.88 58.30 1jjg h LEU 75 Cb 1.87 -0.13 -0.01 0.00 0.37 0.00 0.00 40.66 42.77 1jjg h LEU 75 CO 0.23 0.77 -0.29 0.11 -0.34 0.00 0.00 178.44 178.92 1jjg h LYS 76 N 0.38 0.00 -0.41 1.25 1.57 -1.89 -1.99 116.57 115.49 1jjg h LYS 76 Ca 0.05 0.00 0.03 0.00 -1.87 0.00 0.00 60.65 58.85 1jjg h LYS 76 Cb 0.77 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.05 1jjg h LYS 76 CO 0.06 0.29 0.22 0.93 -0.57 0.00 0.00 179.45 180.38 1jjg h GLU 77 N 0.00 0.43 0.00 3.15 5.08 -1.40 -0.02 114.58 121.82 1jjg h GLU 77 Ca -0.00 -0.03 -0.16 0.00 -1.00 0.00 0.00 59.36 58.17 1jjg h GLU 77 Cb 0.57 -0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.70 1jjg h GLU 77 CO 0.04 0.28 -0.76 -0.09 -1.00 0.00 0.00 179.01 177.48 1jjg h ARG 78 N 0.44 0.00 0.00 2.33 2.43 -1.57 -2.99 114.38 115.02 1jjg h ARG 78 Ca 0.17 0.00 -0.05 0.00 -0.81 0.00 0.00 59.98 59.29 1jjg h ARG 78 Cb 0.05 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.59 1jjg h ARG 78 CO -0.10 0.76 -0.24 1.25 -1.51 0.00 0.00 179.97 180.13 1jjg h LEU 79 N 0.00 0.00 -9.07 3.80 6.46 -0.59 -3.45 115.31 112.46 1jjg h LEU 79 Ca -0.01 0.00 -0.53 0.00 -0.12 0.00 0.00 57.88 57.22 1jjg h LEU 79 Cb 1.36 0.00 0.24 0.00 -0.73 0.00 0.00 40.66 41.53 1jjg h LEU 79 CO 0.10 0.24 -2.03 0.52 -0.62 0.00 0.00 178.44 176.65 1jjg n VAL 80 N -3.80 0.00 0.00 1.05 0.31 -0.09 -2.03 118.33 113.77 1jjg n VAL 80 Ca -0.02 -0.33 0.00 0.00 -0.01 0.00 0.00 64.34 63.98 1jjg n VAL 80 Cb 0.34 -0.05 0.00 0.00 -0.91 0.00 0.00 33.84 33.21 1jjg n VAL 80 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1jjg n GLY 81 N 3.34 1.88 3.04 2.92 0.00 0.21 -4.93 105.19 111.65 1jjg n GLY 81 Ca -0.01 -0.20 -0.36 0.00 0.00 0.00 0.00 46.02 45.44 1jjg n GLY 81 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1jjg n ARG 82 N 0.00 -0.06 -3.81 1.61 0.63 -0.86 -2.23 116.66 111.95 1jjg n ARG 82 Ca 0.00 -0.01 -0.37 0.00 -0.92 0.00 0.00 57.85 56.55 1jjg n ARG 82 Cb 0.00 -1.09 -0.06 0.00 0.45 0.00 0.00 32.46 31.76 1jjg n ARG 82 CO 0.00 0.00 0.00 0.08 -2.51 0.00 0.00 177.63 175.20 1jjg s VAL 83 N -2.04 5.42 0.28 5.15 1.01 -1.26 -1.16 120.40 127.79 1jjg s VAL 83 Ca 0.41 0.30 0.04 0.00 0.00 0.00 0.00 61.98 62.73 1jjg s VAL 83 Cb -0.14 -3.47 -0.03 0.00 0.00 0.00 0.00 36.38 32.74 1jjg s VAL 83 CO 0.79 0.59 0.21 0.27 0.00 0.00 0.00 175.10 176.96 1jjg s ILE 84 N -1.07 0.03 -0.22 2.22 -0.00 -0.70 -4.92 121.20 116.54 1jjg s ILE 84 Ca 0.18 -2.00 -0.11 0.00 -0.00 0.00 0.00 60.65 58.72 1jjg s ILE 84 Cb -0.13 -2.50 -0.05 0.00 -0.00 0.00 0.00 42.46 39.78 1jjg s ILE 84 CO 0.07 0.00 0.17 -0.54 -0.00 0.00 0.00 174.94 174.64 1jjg s LYS 85 N -3.75 4.14 0.26 0.37 1.02 -1.26 -2.01 119.74 118.51 1jjg s LYS 85 Ca 0.40 -0.20 0.02 0.00 0.02 0.00 0.00 55.97 56.21 1jjg s LYS 85 Cb 0.04 -3.48 -0.04 0.00 -0.52 0.00 0.00 37.83 33.84 1jjg s LYS 85 CO 0.21 0.17 0.18 0.95 -0.92 0.00 0.00 175.35 175.94 1jjg s THR 86 N 0.73 0.06 0.27 2.17 -4.23 -0.84 -4.63 115.64 109.17 1jjg s THR 86 Ca 0.09 -2.00 0.07 0.00 -1.18 0.00 0.00 61.69 58.67 1jjg s THR 86 Cb -0.12 -2.51 -0.03 0.00 1.34 0.00 0.00 72.50 71.18 1jjg s THR 86 CO 0.02 0.00 0.24 -0.13 -0.54 0.00 0.00 174.62 174.20 1jjg s ARG 87 N -3.88 2.94 -0.35 3.99 1.81 -0.79 -2.07 118.95 120.60 1jjg s ARG 87 Ca 0.39 -1.07 -0.15 0.00 -1.72 0.00 0.00 55.73 53.18 1jjg s ARG 87 Cb 0.05 -2.58 -0.01 0.00 -0.45 0.00 0.00 34.95 31.96 1jjg s ARG 87 CO 0.18 0.34 0.36 0.08 -0.68 0.00 0.00 175.30 175.58 1jjg s VAL 88 N -2.15 5.17 0.10 3.52 1.01 -0.53 -2.35 120.40 125.18 1jjg s VAL 88 Ca 0.35 0.01 -0.11 0.00 0.00 0.00 0.00 61.98 62.23 1jjg s VAL 88 Cb -0.08 -3.83 -0.18 0.00 0.00 0.00 0.00 36.38 32.30 1jjg s VAL 88 CO 0.26 -0.11 1.28 0.58 0.00 0.00 0.00 175.10 177.12 1jjg h VAL 89 N 5.55 1.30 0.00 2.92 2.07 -1.61 -2.10 116.25 124.37 1jjg h VAL 89 Ca -0.30 -2.11 0.00 0.00 0.82 0.00 0.00 66.70 65.11 1jjg h VAL 89 Cb 1.14 2.15 0.00 0.00 -1.52 0.00 0.00 31.29 33.07 1jjg h VAL 89 CO 0.70 0.66 0.00 -1.14 0.02 0.00 0.00 177.57 177.80 1jjg n ARG 90 N -3.88 0.00 -3.15 1.57 0.00 -1.23 -4.54 116.66 105.43 1jjg n ARG 90 Ca -0.08 0.00 -0.40 0.00 -0.00 0.00 0.00 57.85 57.37 1jjg n ARG 90 Cb 0.79 0.00 -0.06 0.00 0.00 0.00 0.00 32.46 33.19 1jjg n ARG 90 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1jjg s ALA 91 N 0.00 3.56 -0.47 5.13 0.00 -1.26 -1.90 121.76 126.82 1jjg s ALA 91 Ca 0.00 -0.36 0.05 0.00 0.00 0.00 0.00 51.96 51.65 1jjg s ALA 91 Cb 0.00 -2.95 0.00 0.00 0.00 0.00 0.00 23.12 20.18 1jjg s ALA 91 CO 0.00 -0.60 0.47 -3.47 0.00 0.00 0.00 175.76 172.15 1jjg n ASP 92 N 5.19 0.92 0.00 0.00 2.03 -1.23 -4.94 116.55 118.51 1jjg n ASP 92 Ca -0.02 -0.96 0.00 0.00 0.52 0.00 0.00 54.79 54.33 1jjg n ASP 92 Cb 0.50 0.42 0.00 0.00 -0.72 0.00 0.00 41.12 41.32 1jjg n ASP 92 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1jjg n GLY 93 N 0.63 -0.32 0.17 0.27 0.00 -1.26 -4.91 105.19 99.77 1jjg n GLY 93 Ca 0.02 0.03 -0.21 0.00 0.00 0.00 0.00 46.02 45.86 1jjg n GLY 93 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1jjg h LEU 94 N 0.00 0.80 -9.14 0.99 4.07 -1.91 -3.43 115.31 106.70 1jjg h LEU 94 Ca 0.00 -0.79 -0.61 0.00 0.08 0.00 0.00 57.88 56.56 1jjg h LEU 94 Cb 0.00 -0.25 -0.14 0.00 1.08 0.00 0.00 40.66 41.35 1jjg h LEU 94 CO 0.00 1.50 -0.47 -0.31 -1.08 0.00 0.00 178.44 178.08 1jjg s TYR 95 N -3.11 3.35 0.22 1.13 1.51 -1.26 -1.29 117.35 117.90 1jjg s TYR 95 Ca -0.11 0.29 0.05 0.00 -1.01 0.00 0.00 57.07 56.30 1jjg s TYR 95 Cb 0.05 -2.26 -0.05 0.00 -0.11 0.00 0.00 41.96 39.59 1jjg s TYR 95 CO 0.90 0.12 -0.07 0.08 -1.11 0.00 0.00 175.55 175.47 1jjg s VAL 96 N 0.90 1.38 0.17 0.71 1.01 -0.80 -3.58 120.40 120.18 1jjg s VAL 96 Ca 0.09 -2.10 0.01 0.00 0.00 0.00 0.00 61.98 59.97 1jjg s VAL 96 Cb -0.13 -2.19 -0.04 0.00 0.00 0.00 0.00 36.38 34.02 1jjg s VAL 96 CO 0.03 -0.47 0.33 -1.81 0.00 0.00 0.00 175.10 173.18 1jjg s ASP 97 N -3.31 6.36 -0.01 3.32 1.11 -0.80 -1.38 116.67 121.95 1jjg s ASP 97 Ca 0.25 0.29 0.01 0.00 0.18 0.00 0.00 52.55 53.27 1jjg s ASP 97 Cb 0.03 -1.96 0.01 0.00 1.07 0.00 0.00 42.92 42.07 1jjg s ASP 97 CO 0.07 0.02 -0.02 -0.22 1.18 0.00 0.00 175.17 176.20 1jjg s LEU 98 N -3.22 1.72 -0.22 1.23 1.98 0.12 -1.61 118.68 118.67 1jjg s LEU 98 Ca 0.36 -0.04 -0.02 0.00 -2.89 0.00 0.00 54.13 51.54 1jjg s LEU 98 Cb -0.11 -0.18 0.07 0.00 0.66 0.00 0.00 46.19 46.63 1jjg s LEU 98 CO 0.29 -0.01 0.03 -0.60 -1.89 0.00 0.00 176.35 174.16 1jjg s ARG 99 N 0.30 0.88 0.97 1.98 3.52 -0.99 -2.42 118.95 123.20 1jjg s ARG 99 Ca -0.03 -0.66 -0.12 0.00 -0.13 0.00 0.00 55.73 54.79 1jjg s ARG 99 Cb -0.05 -2.20 0.17 0.00 -1.56 0.00 0.00 34.95 31.31 1jjg s ARG 99 CO -0.01 -0.69 1.11 -0.98 -0.81 0.00 0.00 175.30 173.92 1jjg s ARG 100 N 1.71 0.64 -0.30 5.12 1.70 -1.26 -1.89 118.95 124.68 1jjg s ARG 100 Ca -0.00 0.43 -0.01 0.00 -0.47 0.00 0.00 55.73 55.68 1jjg s ARG 100 Cb -0.18 -1.77 0.13 0.00 -0.57 0.00 0.00 34.95 32.57 1jjg s ARG 100 CO -0.10 -2.57 0.27 0.12 -1.08 0.00 0.00 175.30 171.95 1jjg s PHE 101 N -3.07 -0.30 0.00 5.89 2.19 -1.26 -4.79 117.98 116.63 1jjg s PHE 101 Ca 0.65 -0.37 0.00 0.00 0.33 0.00 0.00 56.93 57.54 1jjg s PHE 101 Cb -0.17 -0.54 0.00 0.00 -1.31 0.00 0.00 43.02 41.00 1jjg s PHE 101 CO 0.56 -0.91 0.00 1.19 1.83 0.00 0.00 175.22 177.89