#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3g1j n VAL 1 N 0.00 2.66 -2.27 1.61 3.14 -1.26 -4.87 118.33 117.34 3g1j n VAL 1 Ca 0.00 -0.50 -0.42 0.00 -2.96 0.00 0.00 64.34 60.46 3g1j n VAL 1 Cb 0.00 -1.27 -0.02 0.00 -1.06 0.00 0.00 33.84 31.49 3g1j n VAL 1 CO 0.00 0.00 0.00 -0.62 -6.46 0.00 0.00 176.83 169.75 3g1j s ASP 2 N -0.76 6.08 0.54 6.55 -1.08 -1.26 -4.87 116.67 121.87 3g1j s ASP 2 Ca 0.64 0.68 0.21 0.00 -0.52 0.00 0.00 52.55 53.56 3g1j s ASP 2 Cb -0.52 -2.54 1.43 0.00 -1.46 0.00 0.00 42.92 39.83 3g1j s ASP 2 CO 0.56 -1.67 2.16 0.03 0.52 0.00 0.00 175.17 176.77 3g1j h ARG 3 N 11.63 0.00 0.00 4.34 2.47 -1.98 -2.08 114.38 128.77 3g1j h ARG 3 Ca -0.28 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.44 3g1j h ARG 3 Cb 1.12 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.44 3g1j h ARG 3 CO 1.12 0.00 0.00 -0.44 0.56 0.00 0.00 179.97 181.21 3g1j h ASP 4 N 0.00 0.00 0.65 7.04 3.32 -1.99 -0.96 116.42 124.48 3g1j h ASP 4 Ca 0.02 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.07 3g1j h ASP 4 Cb 0.10 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.65 3g1j h ASP 4 CO -0.00 0.00 -0.42 -1.22 -1.72 0.00 0.00 179.24 175.88 3g1j n TYR 5 N -2.60 0.09 -3.31 4.55 4.01 -0.78 -4.95 117.16 114.16 3g1j n TYR 5 Ca -0.01 0.02 -0.35 0.00 -0.16 0.00 0.00 57.90 57.41 3g1j n TYR 5 Cb 0.14 -0.36 -0.06 0.00 -0.31 0.00 0.00 39.34 38.75 3g1j n TYR 5 CO 0.00 0.00 0.00 -0.51 -0.46 0.00 0.00 176.86 175.89 3g1j s LEU 6 N -3.18 4.29 0.09 7.72 1.43 -0.37 -4.93 118.68 123.73 3g1j s LEU 6 Ca 0.11 1.12 -0.30 0.00 -1.03 0.00 0.00 54.13 54.03 3g1j s LEU 6 Cb 0.17 -3.44 -0.06 0.00 0.03 0.00 0.00 46.19 42.89 3g1j s LEU 6 CO 0.67 0.04 1.11 -1.58 0.23 0.00 0.00 176.35 176.82 3g1j s GLN 7 N -2.17 4.53 0.43 1.70 0.74 0.25 -4.82 119.66 120.32 3g1j s GLN 7 Ca 0.41 1.66 0.25 0.00 0.05 0.00 0.00 55.36 57.74 3g1j s GLN 7 Cb -0.14 -3.35 0.60 0.00 1.10 0.00 0.00 33.01 31.22 3g1j s GLN 7 CO 0.20 -0.07 1.70 0.66 -0.55 0.00 0.00 175.29 177.23 3g1j h SER 8 N 6.13 0.00 -4.06 6.67 4.64 -1.90 -1.27 113.55 123.76 3g1j h SER 8 Ca -0.42 0.00 -0.33 0.00 -0.47 0.00 0.00 61.79 60.56 3g1j h SER 8 Cb 1.21 0.00 -0.27 0.00 -0.31 0.00 0.00 62.40 63.03 3g1j h SER 8 CO 0.76 0.00 -0.76 -1.61 -0.87 0.00 0.00 176.83 174.36 3g1j s GLU 9 N -3.29 0.51 -0.25 4.77 2.02 -1.26 -0.62 118.70 120.58 3g1j s GLU 9 Ca 0.06 -0.31 -0.03 0.00 0.02 0.00 0.00 54.97 54.71 3g1j s GLU 9 Cb 0.07 -0.46 0.10 0.00 0.10 0.00 0.00 34.13 33.93 3g1j s GLU 9 CO 0.63 0.12 0.19 -0.47 0.02 0.00 0.00 175.26 175.75 3g1j s TYR 10 N -0.33 -0.04 0.00 1.61 5.04 0.06 -4.91 117.35 118.78 3g1j s TYR 10 Ca 0.01 -0.35 0.00 0.00 -2.44 0.00 0.00 57.07 54.29 3g1j s TYR 10 Cb -0.04 -0.63 0.00 0.00 0.35 0.00 0.00 41.96 41.65 3g1j s TYR 10 CO -0.00 -0.75 0.00 0.41 -1.34 0.00 0.00 175.55 173.87 3g1j n GLY 11 N 5.29 3.38 0.18 8.97 0.00 -1.26 -1.20 105.19 120.54 3g1j n GLY 11 Ca -0.05 -0.04 0.14 0.00 0.00 0.00 0.00 46.02 46.07 3g1j n GLY 11 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 173.32 173.08 3g1j h VAL 12 N 0.00 0.00 -3.25 1.61 3.04 -1.98 -3.43 116.25 112.25 3g1j h VAL 12 Ca 0.00 -0.30 -0.58 0.00 -1.01 0.00 0.00 66.70 64.81 3g1j h VAL 12 Cb 0.00 1.10 -0.07 0.00 -2.01 0.00 0.00 31.29 30.31 3g1j h VAL 12 CO 0.00 0.00 0.51 -0.76 -1.01 0.00 0.00 177.57 176.31 3g1j s LEU 13 N -5.04 4.13 -0.10 3.16 1.43 -0.34 -4.99 118.68 116.92 3g1j s LEU 13 Ca 0.03 1.19 0.03 0.00 -1.03 0.00 0.00 54.13 54.35 3g1j s LEU 13 Cb 0.09 -3.30 0.01 0.00 0.03 0.00 0.00 46.19 43.02 3g1j s LEU 13 CO 0.43 -0.50 -0.21 -0.75 0.23 0.00 0.00 176.35 175.55 3g1j s LYS 14 N 2.60 2.72 0.23 1.70 2.20 -1.26 -0.76 119.74 127.17 3g1j s LYS 14 Ca 0.39 -0.76 -0.32 0.00 -0.36 0.00 0.00 55.97 54.92 3g1j s LYS 14 Cb -0.16 -2.12 -0.13 0.00 -1.51 0.00 0.00 37.83 33.91 3g1j s LYS 14 CO 0.10 0.09 1.51 0.00 -0.36 0.00 0.00 175.35 176.69 3g1j n ALA 15 N 3.74 1.55 0.00 3.13 0.00 0.21 -1.87 120.51 127.27 3g1j n ALA 15 Ca -0.20 0.41 0.00 0.00 0.00 0.00 0.00 53.44 53.65 3g1j n ALA 15 Cb 0.52 -2.34 0.00 0.00 0.00 0.00 0.00 19.45 17.63 3g1j n ALA 15 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3g1j n GLY 16 N 2.59 1.92 3.88 0.00 0.00 0.74 -4.99 105.19 109.33 3g1j n GLY 16 Ca 0.13 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.84 3g1j n GLY 16 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3g1j s GLN 17 N -0.74 3.76 -0.00 1.61 -1.52 -0.78 -4.85 119.66 117.13 3g1j s GLN 17 Ca 0.00 0.23 -0.02 0.00 -1.95 0.00 0.00 55.36 53.62 3g1j s GLN 17 Cb 0.00 -2.62 -0.04 0.00 -0.22 0.00 0.00 33.01 30.13 3g1j s GLN 17 CO 0.00 0.25 0.16 0.00 -0.25 0.00 0.00 175.29 175.45 3g1j s TYR 19 N -1.30 0.81 -0.05 0.00 1.51 -1.26 -0.28 117.35 116.77 3g1j s TYR 19 Ca 0.27 -0.17 -0.16 0.00 -1.01 0.00 0.00 57.07 56.00 3g1j s TYR 19 Cb -0.12 -0.52 -0.05 0.00 -0.11 0.00 0.00 41.96 41.16 3g1j s TYR 19 CO 0.18 -0.01 0.42 0.21 -1.11 0.00 0.00 175.55 175.23 3g1j s LYS 20 N -0.30 4.09 -0.14 -0.62 2.20 0.56 -4.17 119.74 121.36 3g1j s LYS 20 Ca 0.03 0.39 -0.29 0.00 -0.36 0.00 0.00 55.97 55.73 3g1j s LYS 20 Cb -0.04 -3.31 -0.02 0.00 -1.51 0.00 0.00 37.83 32.95 3g1j s LYS 20 CO -0.00 0.48 1.35 0.08 -0.36 0.00 0.00 175.35 176.89 3g1j s VAL 21 N -0.39 4.13 -1.48 4.02 1.01 0.12 -0.96 120.40 126.85 3g1j s VAL 21 Ca 0.24 1.37 0.16 0.00 0.00 0.00 0.00 61.98 63.74 3g1j s VAL 21 Cb -0.16 -3.88 0.00 0.00 0.00 0.00 0.00 36.38 32.34 3g1j s VAL 21 CO 0.11 -0.12 0.85 1.33 0.00 0.00 0.00 175.10 177.27 3g1j n VAL 22 N 5.41 0.00 -3.72 2.92 0.24 0.84 -0.68 118.33 123.34 3g1j n VAL 22 Ca 0.15 -0.35 -0.15 0.00 -2.04 0.00 0.00 64.34 61.95 3g1j n VAL 22 Cb 0.44 1.20 -0.15 0.00 -1.47 0.00 0.00 33.84 33.86 3g1j n VAL 22 CO 0.00 0.00 0.00 -0.60 -2.14 0.00 0.00 176.83 174.09 3g1j s ARG 23 N -1.84 0.08 0.49 7.34 3.52 -1.24 -4.91 118.95 122.40 3g1j s ARG 23 Ca 0.13 0.44 -0.24 0.00 -0.13 0.00 0.00 55.73 55.94 3g1j s ARG 23 Cb 0.13 -0.21 -0.07 0.00 -1.56 0.00 0.00 34.95 33.24 3g1j s ARG 23 CO 0.38 -0.21 1.40 0.43 -0.81 0.00 0.00 175.30 176.49 3g1j n SER 24 N 4.58 3.04 -3.64 -2.12 7.64 -1.26 -4.67 113.62 117.19 3g1j n SER 24 Ca -0.19 1.06 -0.11 0.00 1.01 0.00 0.00 58.87 60.64 3g1j n SER 24 Cb 0.51 -1.59 -0.05 0.00 -1.01 0.00 0.00 64.21 62.07 3g1j n SER 24 CO 0.00 0.00 0.00 0.72 -3.01 0.00 0.00 175.04 172.75 3g1j s PHE 25 N -1.23 -0.20 -0.08 1.43 -0.71 -0.70 -4.94 117.98 111.54 3g1j s PHE 25 Ca 0.65 -0.08 0.02 0.00 -1.04 0.00 0.00 56.93 56.48 3g1j s PHE 25 Cb -0.44 0.25 -0.02 0.00 -1.21 0.00 0.00 43.02 41.60 3g1j s PHE 25 CO 0.54 -0.68 -0.12 1.03 -1.34 0.00 0.00 175.22 174.64 3g1j s ARG 26 N -3.65 2.81 0.34 1.99 0.52 -1.26 0.08 118.95 119.78 3g1j s ARG 26 Ca 0.02 -0.66 -0.02 0.00 -0.52 0.00 0.00 55.73 54.55 3g1j s ARG 26 Cb 0.02 -2.50 0.07 0.00 0.52 0.00 0.00 34.95 33.06 3g1j s ARG 26 CO -0.11 0.51 0.47 -0.40 0.02 0.00 0.00 175.30 175.80 3g1j n ASP 27 N 2.64 0.45 0.27 0.23 5.68 0.16 -4.86 116.55 121.12 3g1j n ASP 27 Ca -0.18 -1.43 0.11 0.00 -0.50 0.00 0.00 54.79 52.80 3g1j n ASP 27 Cb 0.52 -0.32 0.73 0.00 -1.14 0.00 0.00 41.12 40.91 3g1j n ASP 27 CO 0.00 0.00 0.00 0.22 -1.33 0.00 0.00 177.20 176.09 3g1j h TYR 28 N -0.69 0.00 -0.16 2.11 5.03 -1.94 0.29 116.97 121.60 3g1j h TYR 28 Ca -0.15 0.00 0.00 0.00 2.58 0.00 0.00 58.73 61.16 3g1j h TYR 28 Cb 0.53 0.00 0.00 0.00 1.55 0.00 0.00 36.73 38.81 3g1j h TYR 28 CO 0.00 0.05 0.00 0.54 -1.32 0.00 0.00 178.16 177.43 3g1j n ARG 29 N -4.14 1.42 -2.30 1.82 3.00 -1.26 -4.88 116.66 110.33 3g1j n ARG 29 Ca -0.03 -0.65 -0.17 0.00 -0.01 0.00 0.00 57.85 56.99 3g1j n ARG 29 Cb 0.13 -1.20 -0.02 0.00 0.00 0.00 0.00 32.46 31.38 3g1j n ARG 29 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.63 175.92 3g1j n ASN 30 N -0.02 -5.05 -4.73 0.55 2.85 0.10 -4.98 115.26 103.98 3g1j n ASN 30 Ca 0.08 0.12 -0.40 0.00 -0.11 0.00 0.00 54.58 54.27 3g1j n ASN 30 Cb 0.17 -4.27 -0.04 0.00 1.24 0.00 0.00 39.78 36.87 3g1j n ASN 30 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 3g1j s ILE 31 N -2.82 4.88 -0.03 -1.44 -1.09 -1.26 -4.73 121.20 114.72 3g1j s ILE 31 Ca 0.00 1.66 -0.21 0.00 -2.23 0.00 0.00 60.65 59.87 3g1j s ILE 31 Cb 0.00 -4.14 -0.05 0.00 -1.58 0.00 0.00 42.46 36.70 3g1j s ILE 31 CO 0.00 0.28 0.60 0.21 -1.23 0.00 0.00 174.94 174.79 3g1j s ASN 32 N 0.51 6.94 -0.15 3.58 3.84 -1.26 -0.66 114.94 127.74 3g1j s ASN 32 Ca 0.41 1.13 -0.02 0.00 0.21 0.00 0.00 52.86 54.59 3g1j s ASN 32 Cb -0.20 -2.36 -0.02 0.00 -0.55 0.00 0.00 41.25 38.12 3g1j s ASN 32 CO 0.22 0.06 -0.08 -0.31 -2.79 0.00 0.00 177.10 174.21 3g1j s TYR 33 N 0.04 2.93 -0.10 0.43 2.02 0.11 -4.98 117.35 117.80 3g1j s TYR 33 Ca 0.31 -0.48 -0.13 0.00 -0.37 0.00 0.00 57.07 56.41 3g1j s TYR 33 Cb -0.18 -1.92 -0.05 0.00 -0.40 0.00 0.00 41.96 39.42 3g1j s TYR 33 CO 0.17 -0.13 0.31 -2.00 -1.57 0.00 0.00 175.55 172.32 3g1j s GLU 34 N 0.41 4.01 0.16 -0.62 2.12 -1.26 -1.72 118.70 121.79 3g1j s GLU 34 Ca -0.07 0.18 -0.33 0.00 0.36 0.00 0.00 54.97 55.11 3g1j s GLU 34 Cb -0.15 -3.32 -0.16 0.00 0.26 0.00 0.00 34.13 30.76 3g1j s GLU 34 CO 0.04 0.47 1.07 -2.13 -0.54 0.00 0.00 175.26 174.17 3g1j n ARG 35 N 2.74 0.88 0.00 4.30 0.63 -1.26 -1.29 116.66 122.66 3g1j n ARG 35 Ca -0.14 0.31 0.00 0.00 -0.92 0.00 0.00 57.85 57.11 3g1j n ARG 35 Cb 0.53 -1.75 0.00 0.00 0.45 0.00 0.00 32.46 31.69 3g1j n ARG 35 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 3g1j n GLY 36 N 1.92 3.40 3.72 5.14 0.00 0.15 -4.98 105.19 114.54 3g1j n GLY 36 Ca 0.16 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.78 3g1j n GLY 36 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3g1j n ASP 37 N 0.00 2.80 -4.38 1.61 9.92 -0.41 -4.69 116.55 121.40 3g1j n ASP 37 Ca 0.00 1.10 -0.20 0.00 -0.53 0.00 0.00 54.79 55.16 3g1j n ASP 37 Cb 0.00 -1.54 -0.10 0.00 -0.64 0.00 0.00 41.12 38.84 3g1j n ASP 37 CO 0.00 0.00 0.00 -0.69 0.13 0.00 0.00 177.20 176.64 3g1j s VAL 38 N -1.21 1.91 -0.08 2.53 1.01 -1.26 0.13 120.40 123.43 3g1j s VAL 38 Ca 0.62 -2.25 0.02 0.00 0.00 0.00 0.00 61.98 60.37 3g1j s VAL 38 Cb -0.48 -2.13 0.01 0.00 0.00 0.00 0.00 36.38 33.79 3g1j s VAL 38 CO 0.57 -0.54 -0.13 -0.60 0.00 0.00 0.00 175.10 174.40 3g1j s ARG 40 N -3.62 1.89 0.15 2.72 3.52 -0.38 -4.74 118.95 118.50 3g1j s ARG 40 Ca 0.25 -0.46 -0.30 0.00 -0.13 0.00 0.00 55.73 55.08 3g1j s ARG 40 Cb -0.02 -1.58 -0.08 0.00 -1.56 0.00 0.00 34.95 31.71 3g1j s ARG 40 CO 0.09 -0.01 1.30 0.12 -0.81 0.00 0.00 175.30 175.99 3g1j s PHE 41 N 0.80 3.31 -0.17 5.12 5.36 -0.12 -0.33 117.98 131.96 3g1j s PHE 41 Ca -0.12 1.19 0.13 0.00 -0.96 0.00 0.00 56.93 57.17 3g1j s PHE 41 Cb -0.15 -3.57 -0.19 0.00 -0.34 0.00 0.00 43.02 38.76 3g1j s PHE 41 CO 0.02 -1.83 0.03 1.28 -1.46 0.00 0.00 175.22 173.26 3g1j n LEU 42 N 3.18 0.30 0.00 6.12 4.77 0.49 -0.18 117.00 131.68 3g1j n LEU 42 Ca 0.08 -0.01 0.00 0.00 -0.03 0.00 0.00 56.01 56.05 3g1j n LEU 42 Cb 0.43 0.29 0.00 0.00 -2.33 0.00 0.00 43.42 41.81 3g1j n LEU 42 CO 0.57 0.45 0.00 0.61 -1.33 0.00 0.00 177.39 177.69 3g1j n GLY 43 N 2.05 1.69 3.29 -0.72 0.00 -1.19 -4.78 105.19 105.52 3g1j n GLY 43 Ca -0.28 -1.64 -0.15 0.00 0.00 0.00 0.00 46.02 43.95 3g1j n GLY 43 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3g1j s SER 44 N 0.00 1.80 -0.03 1.61 1.04 -0.48 -1.15 113.70 116.49 3g1j s SER 44 Ca 0.00 -1.11 -0.03 0.00 0.48 0.00 0.00 55.95 55.30 3g1j s SER 44 Cb 0.00 0.00 0.01 0.00 0.10 0.00 0.00 66.02 66.13 3g1j s SER 44 CO 0.00 -0.41 0.08 0.21 0.98 0.00 0.00 173.24 174.10 3g1j s ASN 45 N -3.23 -0.08 -0.14 7.02 2.47 -0.66 -0.58 114.94 119.74 3g1j s ASN 45 Ca 0.22 0.17 0.02 0.00 0.42 0.00 0.00 52.86 53.69 3g1j s ASN 45 Cb 0.04 0.16 0.01 0.00 -1.45 0.00 0.00 41.25 40.01 3g1j s ASN 45 CO 0.04 -0.04 -0.20 0.12 -3.72 0.00 0.00 177.10 173.30 3g1j s PHE 46 N 0.19 2.51 -0.58 0.43 5.36 -1.26 -0.61 117.98 124.03 3g1j s PHE 46 Ca -0.01 -1.30 -0.12 0.00 -0.96 0.00 0.00 56.93 54.53 3g1j s PHE 46 Cb -0.02 -1.74 0.15 0.00 -0.34 0.00 0.00 43.02 41.07 3g1j s PHE 46 CO -0.01 -0.62 0.49 0.08 -1.46 0.00 0.00 175.22 173.71 3g1j s VAL 47 N 0.97 4.82 0.33 3.12 1.01 -0.21 -4.97 120.40 125.46 3g1j s VAL 47 Ca -0.04 -1.91 0.07 0.00 0.00 0.00 0.00 61.98 60.10 3g1j s VAL 47 Cb -0.15 -4.09 0.31 0.00 0.00 0.00 0.00 36.38 32.45 3g1j s VAL 47 CO -0.04 -0.87 1.82 -0.65 0.00 0.00 0.00 175.10 175.36 3g1j h PRO 48 N 8.37 0.72 0.24 2.72 0.11 -1.95 -1.27 132.00 140.94 3g1j h PRO 48 Ca -0.17 -0.04 -0.00 0.00 0.11 0.00 0.00 66.00 65.90 3g1j h PRO 48 Cb 1.07 -0.16 -0.01 0.00 0.11 0.00 0.00 31.00 32.00 3g1j h PRO 48 CO 0.89 0.48 -0.20 -0.92 -0.21 0.00 0.00 178.00 178.05 3g1j h TYR 49 N 0.74 -0.52 -0.01 0.65 3.20 -1.98 -2.65 116.97 116.41 3g1j h TYR 49 Ca 0.52 0.00 0.00 0.00 3.14 0.00 0.00 58.73 62.39 3g1j h TYR 49 Cb 0.83 0.20 0.00 0.00 1.54 0.00 0.00 36.73 39.29 3g1j h TYR 49 CO -0.00 -0.30 -0.06 0.39 -1.64 0.00 0.00 178.16 176.55 3g1j n GLU 50 N -5.32 1.12 -3.98 1.82 1.02 -0.97 -4.89 120.64 109.44 3g1j n GLU 50 Ca -0.09 -0.46 -0.31 0.00 -0.02 0.00 0.00 57.16 56.28 3g1j n GLU 50 Cb 0.23 -1.49 0.01 0.00 -0.02 0.00 0.00 31.44 30.18 3g1j n GLU 50 CO 0.00 0.00 0.00 0.43 1.18 0.00 0.00 177.13 178.74 3g1j n SER 51 N -0.54 -4.44 -4.36 1.62 7.64 -0.60 -4.71 113.62 108.22 3g1j n SER 51 Ca 0.18 -0.83 -0.45 0.00 1.01 0.00 0.00 58.87 58.78 3g1j n SER 51 Cb 0.27 -3.64 -0.05 0.00 -1.01 0.00 0.00 64.21 59.78 3g1j n SER 51 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 3g1j s GLY 52 N -3.32 1.88 -0.23 0.23 0.00 -0.58 -0.29 107.32 105.01 3g1j s GLY 52 Ca 0.67 -2.27 -0.15 0.00 0.00 0.00 0.00 44.72 42.97 3g1j s GLY 52 CO 0.85 1.42 0.39 -2.27 0.00 0.00 0.00 173.10 173.49 3g1j s LEU 53 N 2.29 4.10 -0.20 0.66 2.96 0.08 -1.04 118.68 127.53 3g1j s LEU 53 Ca 0.09 0.42 -0.06 0.00 -0.22 0.00 0.00 54.13 54.35 3g1j s LEU 53 Cb -0.25 -2.47 -0.03 0.00 0.50 0.00 0.00 46.19 43.93 3g1j s LEU 53 CO 0.06 -0.12 0.04 -0.44 -1.32 0.00 0.00 176.35 174.57 3g1j s SER 54 N 1.29 5.25 -0.30 3.68 0.01 0.22 -0.35 113.70 123.50 3g1j s SER 54 Ca 0.17 -0.08 -0.05 0.00 1.31 0.00 0.00 55.95 57.31 3g1j s SER 54 Cb -0.15 -1.91 0.03 0.00 0.21 0.00 0.00 66.02 64.20 3g1j s SER 54 CO 0.08 0.10 0.04 -0.76 0.41 0.00 0.00 173.24 173.11 3g1j s LEU 55 N 0.83 3.84 -0.10 2.44 1.43 0.31 -1.65 118.68 125.78 3g1j s LEU 55 Ca 0.02 -0.96 -0.16 0.00 -1.03 0.00 0.00 54.13 52.00 3g1j s LEU 55 Cb -0.14 -1.80 -0.05 0.00 0.03 0.00 0.00 46.19 44.24 3g1j s LEU 55 CO 0.02 -0.23 0.40 -0.36 0.23 0.00 0.00 176.35 176.42 3g1j s PHE 56 N 1.39 3.55 0.08 0.29 0.40 -0.30 -0.61 117.98 122.78 3g1j s PHE 56 Ca -0.01 0.83 0.03 0.00 -0.60 0.00 0.00 56.93 57.19 3g1j s PHE 56 Cb -0.18 -2.42 -0.03 0.00 0.51 0.00 0.00 43.02 40.89 3g1j s PHE 56 CO 0.00 0.31 -0.09 -0.06 0.70 0.00 0.00 175.22 176.08 3g1j s PHE 57 N 0.13 0.96 -0.16 0.36 0.40 -0.21 -0.38 117.98 119.08 3g1j s PHE 57 Ca 0.23 -0.63 -0.13 0.00 -0.60 0.00 0.00 56.93 55.80 3g1j s PHE 57 Cb -0.15 -0.54 -0.05 0.00 0.51 0.00 0.00 43.02 42.80 3g1j s PHE 57 CO 0.09 -0.03 0.26 0.34 0.70 0.00 0.00 175.22 176.57 3g1j s ASP 58 N -2.23 6.41 -0.18 1.36 2.15 0.56 -0.39 116.67 124.34 3g1j s ASP 58 Ca 0.02 0.48 -0.00 0.00 0.43 0.00 0.00 52.55 53.47 3g1j s ASP 58 Cb -0.04 -2.16 0.04 0.00 -0.30 0.00 0.00 42.92 40.46 3g1j s ASP 58 CO -0.00 0.15 -0.06 -0.75 -0.17 0.00 0.00 175.17 174.33 3g1j s LYS 59 N 0.25 1.59 -1.68 4.34 2.20 0.29 -1.24 119.74 125.48 3g1j s LYS 59 Ca 0.15 -0.64 -0.19 0.00 -0.36 0.00 0.00 55.97 54.94 3g1j s LYS 59 Cb -0.13 -2.16 0.17 0.00 -1.51 0.00 0.00 37.83 34.20 3g1j s LYS 59 CO 0.03 -0.45 0.73 0.09 -0.36 0.00 0.00 175.35 175.40 3g1j n ASN 60 N 4.81 -3.13 0.00 1.43 3.02 -1.26 -1.37 115.26 118.77 3g1j n ASN 60 Ca -0.13 -0.98 0.00 0.00 -0.03 0.00 0.00 54.58 53.45 3g1j n ASN 60 Cb 0.47 -2.58 0.00 0.00 -0.61 0.00 0.00 39.78 37.06 3g1j n ASN 60 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3g1j n GLY 61 N -1.31 0.98 3.63 7.41 0.00 -1.26 -5.03 105.19 109.61 3g1j n GLY 61 Ca 0.08 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.76 3g1j n GLY 61 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3g1j s SER 62 N -2.90 5.20 -0.06 1.61 0.15 -0.47 -5.08 113.70 112.15 3g1j s SER 62 Ca 0.00 0.06 -0.30 0.00 0.70 0.00 0.00 55.95 56.42 3g1j s SER 62 Cb 0.00 -1.65 -0.03 0.00 -1.71 0.00 0.00 66.02 62.64 3g1j s SER 62 CO 0.00 0.29 1.09 -0.70 1.20 0.00 0.00 173.24 175.11 3g1j s GLU 63 N -0.33 4.42 -0.11 5.44 2.12 -1.26 -0.55 118.70 128.43 3g1j s GLU 63 Ca 0.07 1.53 0.01 0.00 0.36 0.00 0.00 54.97 56.93 3g1j s GLU 63 Cb -0.12 -3.52 -0.02 0.00 0.26 0.00 0.00 34.13 30.73 3g1j s GLU 63 CO 0.02 -0.32 -0.14 1.03 -0.54 0.00 0.00 175.26 175.30 3g1j s ARG 64 N 1.88 3.16 -0.39 4.30 1.81 0.48 -4.96 118.95 125.23 3g1j s ARG 64 Ca 0.52 -0.70 -0.11 0.00 -1.72 0.00 0.00 55.73 53.72 3g1j s ARG 64 Cb -0.22 -2.55 0.03 0.00 -0.45 0.00 0.00 34.95 31.77 3g1j s ARG 64 CO 0.22 0.30 0.22 -1.14 -0.68 0.00 0.00 175.30 174.22 3g1j s GLN 65 N 0.11 2.81 0.72 3.54 0.74 -1.26 -1.05 119.66 125.27 3g1j s GLN 65 Ca -0.07 -1.13 -0.02 0.00 0.05 0.00 0.00 55.36 54.20 3g1j s GLN 65 Cb -0.15 -3.77 0.15 0.00 1.10 0.00 0.00 33.01 30.34 3g1j s GLN 65 CO 0.05 -0.74 0.99 -0.89 -0.55 0.00 0.00 175.29 174.14 3g1j n ILE 66 N 5.01 0.00 0.00 -2.34 5.41 0.22 -4.92 119.36 122.74 3g1j n ILE 66 Ca -0.12 -1.46 0.00 0.00 1.00 0.00 0.00 62.75 62.17 3g1j n ILE 66 Cb 0.46 -0.96 0.00 0.00 -0.71 0.00 0.00 39.64 38.42 3g1j n ILE 66 CO 0.00 0.00 0.00 0.18 0.00 0.00 0.00 176.55 176.73 3g1j n LEU 68 N 0.00 0.00 -4.58 1.39 4.77 0.53 -0.53 117.00 118.58 3g1j n LEU 68 Ca 0.16 0.00 -0.42 0.00 -0.03 0.00 0.00 56.01 55.71 3g1j n LEU 68 Cb 0.57 0.00 -0.05 0.00 -2.33 0.00 0.00 43.42 41.61 3g1j n LEU 68 CO 0.38 0.00 0.66 0.00 -1.33 0.00 0.00 177.39 177.10 3g1j n VAL 70 N 5.97 3.86 -4.07 0.00 0.31 0.61 -0.78 118.33 124.23 3g1j n VAL 70 Ca 0.05 -3.67 -0.11 0.00 -0.01 0.00 0.00 64.34 60.59 3g1j n VAL 70 Cb 0.48 -2.49 -0.11 0.00 -0.91 0.00 0.00 33.84 30.81 3g1j n VAL 70 CO 0.00 0.00 0.00 -0.13 -1.32 0.00 0.00 176.83 175.38 3g1j s ARG 71 N 2.04 0.55 0.30 5.55 0.52 -1.26 -4.93 118.95 121.72 3g1j s ARG 71 Ca 0.44 -0.87 0.02 0.00 -0.52 0.00 0.00 55.73 54.80 3g1j s ARG 71 Cb 0.11 -0.15 0.58 0.00 0.52 0.00 0.00 34.95 36.01 3g1j s ARG 71 CO -0.04 0.00 1.88 -1.35 0.02 0.00 0.00 175.30 175.81 3g1j h PRO 72 N 4.14 0.94 -0.00 3.54 0.11 -1.97 -0.91 132.00 137.84 3g1j h PRO 72 Ca -0.35 -0.06 0.00 0.00 0.11 0.00 0.00 66.00 65.71 3g1j h PRO 72 Cb 1.19 -0.21 0.00 0.00 0.11 0.00 0.00 31.00 32.09 3g1j h PRO 72 CO 0.47 0.62 -0.08 -0.85 -0.21 0.00 0.00 178.00 177.95 3g1j n GLU 73 N -4.54 0.08 0.00 1.05 0.00 -1.26 -4.69 120.64 111.28 3g1j n GLU 73 Ca 0.16 -0.01 0.00 0.00 0.00 0.00 0.00 57.16 57.31 3g1j n GLU 73 Cb 0.29 -1.50 0.00 0.00 0.00 0.00 0.00 31.44 30.23 3g1j n GLU 73 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.13 178.32 3g1j n PHE 74 N -1.45 0.00 -3.95 -1.84 3.72 -0.36 -5.14 117.46 108.44 3g1j n PHE 74 Ca 0.08 0.00 -0.31 0.00 -0.05 0.00 0.00 57.45 57.17 3g1j n PHE 74 Cb 0.33 0.00 -0.15 0.00 -0.94 0.00 0.00 39.48 38.72 3g1j n PHE 74 CO 0.00 0.00 0.00 -0.65 -0.05 0.00 0.00 176.76 176.06 3g1j s GLN 75 N 1.16 1.48 0.00 -1.08 1.11 0.04 -4.90 119.66 117.48 3g1j s GLN 75 Ca 0.00 -1.95 0.00 0.00 0.01 0.00 0.00 55.36 53.42 3g1j s GLN 75 Cb 0.00 -3.03 0.00 0.00 -1.01 0.00 0.00 33.01 28.97 3g1j s GLN 75 CO 0.00 -1.00 0.00 -1.91 0.01 0.00 0.00 175.29 172.39 3g1j n GLU 77 N 4.03 0.00 -0.07 2.91 4.07 -1.26 -1.87 120.64 128.46 3g1j n GLU 77 Ca 0.04 0.00 -0.13 0.00 -0.06 0.00 0.00 57.16 57.00 3g1j n GLU 77 Cb 0.39 -0.10 -0.12 0.00 -0.06 0.00 0.00 31.44 31.55 3g1j n GLU 77 CO 0.00 0.00 0.00 0.82 -0.06 0.00 0.00 177.13 177.89 3g1j h ILE 78 N 0.00 1.70 -0.46 6.31 2.04 -1.90 -2.99 117.51 122.21 3g1j h ILE 78 Ca 0.00 -2.23 0.02 0.00 1.00 0.00 0.00 64.86 63.66 3g1j h ILE 78 Cb 0.00 3.19 -0.02 0.00 -0.74 0.00 0.00 36.82 39.24 3g1j h ILE 78 CO 0.00 0.57 0.30 0.00 0.00 0.00 0.00 178.15 179.02 3g1j h ALA 79 N -0.02 1.76 -0.00 1.87 0.00 -1.77 -2.36 119.26 118.73 3g1j h ALA 79 Ca -0.00 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.88 3g1j h ALA 79 Cb 0.93 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.57 3g1j h ALA 79 CO 0.00 0.20 -0.40 0.72 0.00 0.00 0.00 179.25 179.77 3g1j n HIS 80 N -4.47 0.00 -2.73 0.00 8.25 -1.25 -4.29 115.22 110.72 3g1j n HIS 80 Ca 0.05 0.00 -0.12 0.00 -0.26 0.00 0.00 57.72 57.39 3g1j n HIS 80 Cb 0.12 -0.18 0.02 0.00 1.12 0.00 0.00 29.99 31.06 3g1j n HIS 80 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 3g1j n HIS 81 N -1.10 1.18 0.23 4.41 8.25 -0.91 -4.96 115.22 122.31 3g1j n HIS 81 Ca 0.09 -2.99 0.11 0.00 -0.26 0.00 0.00 57.72 54.67 3g1j n HIS 81 Cb 0.34 -0.37 0.69 0.00 1.12 0.00 0.00 29.99 31.78 3g1j n HIS 81 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 3g1j h LEU 82 N 2.97 0.00 0.00 2.41 3.38 -1.69 0.24 115.31 122.63 3g1j h LEU 82 Ca -0.04 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.93 3g1j h LEU 82 Cb 1.12 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.87 3g1j h LEU 82 CO 0.53 0.00 0.00 -0.90 0.09 0.00 0.00 178.44 178.16 3g1j n ASP 83 N -4.39 0.00 0.16 -0.43 5.75 -1.26 -0.08 116.55 116.30 3g1j n ASP 83 Ca -0.01 0.34 0.12 0.00 -0.01 0.00 0.00 54.79 55.23 3g1j n ASP 83 Cb 0.17 -0.43 0.28 0.00 -1.03 0.00 0.00 41.12 40.10 3g1j n ASP 83 CO 0.00 0.00 0.00 0.28 -0.11 0.00 0.00 177.20 177.37 3g1j h SER 84 N 0.00 0.00 0.00 -1.12 0.02 -1.32 -3.39 113.55 107.74 3g1j h SER 84 Ca 0.00 -0.00 -0.06 0.00 -0.84 0.00 0.00 61.79 60.88 3g1j h SER 84 Cb 0.27 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.80 3g1j h SER 84 CO 0.00 0.00 -1.24 -1.22 -1.14 0.00 0.00 176.83 173.23 3g1j n TYR 85 N -2.69 0.00 -4.86 3.45 4.01 -0.34 -3.63 117.16 113.11 3g1j n TYR 85 Ca 0.05 0.00 -0.27 0.00 -0.16 0.00 0.00 57.90 57.52 3g1j n TYR 85 Cb 0.48 -0.17 -0.16 0.00 -0.31 0.00 0.00 39.34 39.18 3g1j n TYR 85 CO 0.00 0.00 0.00 -0.06 -0.46 0.00 0.00 176.86 176.34 3g1j s PHE 86 N -2.08 1.80 -0.09 -0.72 0.08 0.88 -0.11 117.98 117.73 3g1j s PHE 86 Ca -0.03 -0.58 0.03 0.00 0.12 0.00 0.00 56.93 56.47 3g1j s PHE 86 Cb 0.01 -1.23 0.01 0.00 -0.57 0.00 0.00 43.02 41.24 3g1j s PHE 86 CO 0.13 -0.22 -0.20 0.00 -0.10 0.00 0.00 175.22 174.83 3g1j n LYS 88 N 3.70 1.66 -0.70 0.00 4.81 -1.26 -0.32 118.16 126.04 3g1j n LYS 88 Ca -0.20 0.61 0.00 0.00 -0.87 0.00 0.00 58.31 57.84 3g1j n LYS 88 Cb 0.52 -2.43 0.00 0.00 0.02 0.00 0.00 35.03 33.15 3g1j n LYS 88 CO 0.00 0.00 0.00 1.28 1.17 0.00 0.00 177.40 179.85