#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wrj s HIS 3 N 0.00 2.68 -0.33 0.00 3.76 -1.26 -5.10 115.29 115.05 2wrj s HIS 3 Ca 0.00 -1.06 0.01 0.00 -0.15 0.00 0.00 55.06 53.86 2wrj s HIS 3 Cb 0.00 -1.80 0.08 0.00 1.11 0.00 0.00 32.58 31.97 2wrj s HIS 3 CO 0.00 -0.45 0.04 0.21 -0.85 0.00 0.00 174.74 173.69 2wrj s LYS 4 N 0.59 1.96 1.24 1.40 2.20 -1.26 -5.12 119.74 120.76 2wrj s LYS 4 Ca -0.11 -1.62 -0.17 0.00 -0.36 0.00 0.00 55.97 53.71 2wrj s LYS 4 Cb -0.16 -3.22 0.28 0.00 -1.51 0.00 0.00 37.83 33.21 2wrj s LYS 4 CO 0.03 -0.82 0.73 1.63 -0.36 0.00 0.00 175.35 176.56 2wrj n LYS 5 N 4.45 -2.97 -2.84 4.03 4.76 -1.26 -4.95 118.16 119.38 2wrj n LYS 5 Ca -0.05 -0.86 -0.41 0.00 -2.87 0.00 0.00 58.31 54.12 2wrj n LYS 5 Cb 0.42 -1.96 -0.04 0.00 -1.84 0.00 0.00 35.03 31.61 2wrj n LYS 5 CO 0.00 0.00 0.00 0.20 -1.37 0.00 0.00 177.40 176.23 2wrj s GLY 6 N -2.40 2.39 0.36 0.72 0.00 -1.26 -5.06 107.32 102.08 2wrj s GLY 6 Ca 0.64 0.21 0.05 0.00 0.00 0.00 0.00 44.72 45.63 2wrj s GLY 6 CO 0.62 1.64 0.52 1.08 0.00 0.00 0.00 173.10 176.95 2wrj s LEU 7 N 1.67 3.88 0.00 0.66 1.43 -1.26 -5.13 118.68 119.93 2wrj s LEU 7 Ca 0.43 -0.11 0.00 0.00 -1.03 0.00 0.00 54.13 53.42 2wrj s LEU 7 Cb -0.18 -2.82 0.00 0.00 0.03 0.00 0.00 46.19 43.22 2wrj s LEU 7 CO 0.17 -0.51 0.00 0.61 0.23 0.00 0.00 176.35 176.85 2wrj n GLY 8 N -1.75 1.89 3.35 -3.19 0.00 -1.26 -5.16 105.19 99.07 2wrj n GLY 8 Ca 0.01 -2.02 -0.18 0.00 0.00 0.00 0.00 46.02 43.83 2wrj n GLY 8 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2wrj s SER 9 N -1.00 1.50 0.27 1.61 0.15 -1.26 -5.19 113.70 109.78 2wrj s SER 9 Ca 0.00 -1.70 0.02 0.00 0.70 0.00 0.00 55.95 54.97 2wrj s SER 9 Cb 0.00 0.59 -0.05 0.00 -1.71 0.00 0.00 66.02 64.85 2wrj s SER 9 CO 0.00 -1.14 0.09 -0.89 1.20 0.00 0.00 173.24 172.50 2wrj s THR 10 N -3.29 0.66 -0.21 6.45 2.01 -1.26 -5.07 115.64 114.93 2wrj s THR 10 Ca 0.38 -2.00 0.22 0.00 0.31 0.00 0.00 61.69 60.60 2wrj s THR 10 Cb 0.01 -2.66 0.48 0.00 0.01 0.00 0.00 72.50 70.34 2wrj s THR 10 CO 0.26 0.00 1.15 0.54 -0.69 0.00 0.00 174.62 175.88 2wrj n ARG 11 N -0.51 1.35 0.00 4.92 1.74 -1.26 -4.87 116.66 118.03 2wrj n ARG 11 Ca -0.00 -3.02 0.00 0.00 -0.77 0.00 0.00 57.85 54.06 2wrj n ARG 11 Cb 0.66 -1.12 0.00 0.00 -1.02 0.00 0.00 32.46 30.98 2wrj n ARG 11 CO 0.00 0.00 0.00 0.09 -1.52 0.00 0.00 177.63 176.20 2wrj n ASN 12 N -0.45 0.25 -1.51 0.55 5.03 -1.26 -4.89 115.26 112.97 2wrj n ASN 12 Ca 0.04 -0.85 0.00 0.00 0.87 0.00 0.00 54.58 54.64 2wrj n ASN 12 Cb 0.87 0.05 0.00 0.00 -1.02 0.00 0.00 39.78 39.68 2wrj n ASN 12 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 2wrj n GLY 13 N 0.05 0.35 3.29 7.41 0.00 -1.26 -4.71 105.19 110.33 2wrj n GLY 13 Ca 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.81 2wrj n GLY 13 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2wrj s ARG 14 N 1.46 1.16 -0.01 1.61 0.52 -1.26 -5.14 118.95 117.28 2wrj s ARG 14 Ca 0.00 -1.30 -0.29 0.00 -0.52 0.00 0.00 55.73 53.62 2wrj s ARG 14 Cb 0.00 -1.20 0.10 0.00 0.52 0.00 0.00 34.95 34.37 2wrj s ARG 14 CO 0.00 0.25 0.86 0.34 0.02 0.00 0.00 175.30 176.77 2wrj s ASP 15 N -2.44 -0.40 0.31 0.23 3.68 -1.26 -5.18 116.67 111.60 2wrj s ASP 15 Ca 0.12 0.10 -0.04 0.00 2.13 0.00 0.00 52.55 54.86 2wrj s ASP 15 Cb -0.06 0.40 -0.05 0.00 -1.45 0.00 0.00 42.92 41.76 2wrj s ASP 15 CO 0.05 -0.61 0.56 -0.55 0.13 0.00 0.00 175.17 174.75 2wrj s SER 16 N -2.22 6.41 0.04 -0.34 0.15 -1.26 -5.04 113.70 111.44 2wrj s SER 16 Ca 0.03 0.68 -0.30 0.00 0.70 0.00 0.00 55.95 57.05 2wrj s SER 16 Cb -0.01 -2.13 -0.07 0.00 -1.71 0.00 0.00 66.02 62.10 2wrj s SER 16 CO -0.07 -0.23 1.59 -1.58 1.20 0.00 0.00 173.24 174.15 2wrj s GLN 17 N -3.75 4.22 -0.23 5.44 2.00 -1.26 -4.93 119.66 121.15 2wrj s GLN 17 Ca 0.43 2.23 -0.29 0.00 -2.00 0.00 0.00 55.36 55.73 2wrj s GLN 17 Cb -0.10 -3.62 -0.03 0.00 0.80 0.00 0.00 33.01 30.05 2wrj s GLN 17 CO 0.32 -0.70 1.79 0.00 -0.50 0.00 0.00 175.29 176.19 2wrj s ALA 18 N 2.69 3.11 -0.78 1.58 0.00 -1.26 -4.95 121.76 122.15 2wrj s ALA 18 Ca 0.71 0.54 -0.20 0.00 0.00 0.00 0.00 51.96 53.01 2wrj s ALA 18 Cb -0.37 -3.93 0.11 0.00 0.00 0.00 0.00 23.12 18.93 2wrj s ALA 18 CO 0.31 -2.23 1.00 0.21 0.00 0.00 0.00 175.76 175.05 2wrj s LYS 19 N 5.17 3.34 -0.88 0.00 2.20 -1.26 -4.97 119.74 123.34 2wrj s LYS 19 Ca 0.80 -1.37 -0.22 0.00 -0.36 0.00 0.00 55.97 54.81 2wrj s LYS 19 Cb -0.27 -4.56 -0.22 0.00 -1.51 0.00 0.00 37.83 31.27 2wrj s LYS 19 CO 0.33 -1.75 2.43 0.54 -0.36 0.00 0.00 175.35 176.54 2wrj n ARG 20 N 6.89 0.27 0.00 4.03 3.00 -1.26 -4.87 116.66 124.72 2wrj n ARG 20 Ca 0.09 -0.14 0.00 0.00 -0.01 0.00 0.00 57.85 57.79 2wrj n ARG 20 Cb 0.47 -2.03 0.00 0.00 0.00 0.00 0.00 32.46 30.90 2wrj n ARG 20 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.63 178.91 2wrj n LEU 21 N 11.18 0.00 0.00 0.55 4.77 -1.26 -5.01 117.00 127.23 2wrj n LEU 21 Ca 0.59 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.57 2wrj n LEU 21 Cb 0.22 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.31 2wrj n LEU 21 CO 0.89 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 177.56 2wrj n GLY 22 N 5.00 -2.84 3.67 -0.72 0.00 -1.15 -4.85 105.19 104.31 2wrj n GLY 22 Ca 0.00 -1.81 -0.41 0.00 0.00 0.00 0.00 46.02 43.80 2wrj n GLY 22 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2wrj s VAL 23 N -0.63 4.95 -0.81 1.61 1.01 -1.26 -0.96 120.40 124.32 2wrj s VAL 23 Ca 0.00 1.44 0.24 0.00 0.00 0.00 0.00 61.98 63.67 2wrj s VAL 23 Cb 0.00 -4.05 -0.02 0.00 0.00 0.00 0.00 36.38 32.31 2wrj s VAL 23 CO 0.00 0.09 1.28 0.29 0.00 0.00 0.00 175.10 176.76 2wrj n LYS 24 N 4.96 0.15 -4.01 2.72 4.76 0.38 -4.95 118.16 122.17 2wrj n LYS 24 Ca 0.02 0.02 -0.10 0.00 -2.87 0.00 0.00 58.31 55.38 2wrj n LYS 24 Cb 0.49 -1.58 -0.08 0.00 -1.84 0.00 0.00 35.03 32.03 2wrj n LYS 24 CO 0.00 0.00 0.00 1.03 -1.37 0.00 0.00 177.40 177.06 2wrj s ARG 25 N -3.09 1.15 0.25 1.97 1.81 -0.68 -4.97 118.95 115.39 2wrj s ARG 25 Ca 0.08 -1.25 0.02 0.00 -1.72 0.00 0.00 55.73 52.86 2wrj s ARG 25 Cb 0.16 0.36 -0.04 0.00 -0.45 0.00 0.00 34.95 34.98 2wrj s ARG 25 CO 0.73 -0.41 0.19 0.71 -0.68 0.00 0.00 175.30 175.85 2wrj s TYR 26 N -4.00 1.37 0.72 -0.53 1.51 -1.26 -4.94 117.35 110.21 2wrj s TYR 26 Ca 0.20 -1.47 -0.13 0.00 -1.01 0.00 0.00 57.07 54.66 2wrj s TYR 26 Cb 0.04 -0.60 0.03 0.00 -0.11 0.00 0.00 41.96 41.32 2wrj s TYR 26 CO 0.02 -0.74 1.11 -1.21 -1.11 0.00 0.00 175.55 173.62 2wrj s GLU 27 N -3.88 2.49 0.00 -0.62 8.01 -1.23 -2.38 118.70 121.09 2wrj s GLU 27 Ca 0.39 1.31 0.00 0.00 0.01 0.00 0.00 54.97 56.68 2wrj s GLU 27 Cb 0.05 -1.92 0.00 0.00 -4.31 0.00 0.00 34.13 27.95 2wrj s GLU 27 CO 0.18 -1.48 0.00 0.41 0.01 0.00 0.00 175.26 174.38 2wrj n GLY 28 N -0.77 0.79 3.01 -1.39 0.00 -1.25 -4.98 105.19 100.59 2wrj n GLY 28 Ca 0.10 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.85 2wrj n GLY 28 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2wrj s GLN 29 N -0.42 1.91 0.32 1.61 -0.21 -1.00 -5.08 119.66 116.78 2wrj s GLN 29 Ca 0.00 -0.44 -0.12 0.00 0.02 0.00 0.00 55.36 54.82 2wrj s GLN 29 Cb 0.00 -1.69 -0.08 0.00 1.00 0.00 0.00 33.01 32.24 2wrj s GLN 29 CO 0.00 -0.10 0.69 0.14 -2.12 0.00 0.00 175.29 173.89 2wrj s VAL 30 N 1.12 4.79 0.19 1.09 -7.23 -1.26 -2.92 120.40 116.18 2wrj s VAL 30 Ca -0.05 0.68 -0.03 0.00 -1.81 0.00 0.00 61.98 60.77 2wrj s VAL 30 Cb -0.14 -3.65 -0.03 0.00 0.56 0.00 0.00 36.38 33.11 2wrj s VAL 30 CO -0.03 -0.26 0.18 0.68 -0.31 0.00 0.00 175.10 175.36 2wrj s VAL 31 N -2.06 0.02 0.11 1.32 -7.23 0.47 -4.96 120.40 108.07 2wrj s VAL 31 Ca 0.51 -1.86 0.06 0.00 -1.81 0.00 0.00 61.98 58.88 2wrj s VAL 31 Cb -0.10 -2.32 -0.04 0.00 0.56 0.00 0.00 36.38 34.47 2wrj s VAL 31 CO 0.23 -0.11 -0.03 -0.13 -0.31 0.00 0.00 175.10 174.75 2wrj s ARG 32 N -4.11 2.41 0.09 4.82 0.52 -1.26 -1.73 118.95 119.69 2wrj s ARG 32 Ca 0.32 -0.93 -0.36 0.00 -0.52 0.00 0.00 55.73 54.25 2wrj s ARG 32 Cb 0.06 -2.45 -0.16 0.00 0.52 0.00 0.00 34.95 32.92 2wrj s ARG 32 CO 0.09 0.52 1.44 0.00 0.02 0.00 0.00 175.30 177.36 2wrj n ALA 33 N 0.50 -0.21 0.00 2.13 0.00 -1.09 -1.61 120.51 120.23 2wrj n ALA 33 Ca -0.11 0.49 0.00 0.00 0.00 0.00 0.00 53.44 53.81 2wrj n ALA 33 Cb 0.52 -2.17 0.00 0.00 0.00 0.00 0.00 19.45 17.80 2wrj n ALA 33 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2wrj n GLY 34 N 2.88 3.30 3.46 0.00 0.00 0.35 -4.95 105.19 110.24 2wrj n GLY 34 Ca 0.18 -0.94 -0.63 0.00 0.00 0.00 0.00 46.02 44.64 2wrj n GLY 34 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 2wrj n ASN 35 N 0.57 1.10 -4.72 1.61 4.13 -0.63 -4.27 115.26 113.03 2wrj n ASN 35 Ca 0.00 1.07 -0.42 0.00 1.68 0.00 0.00 54.58 56.92 2wrj n ASN 35 Cb 0.00 -0.82 -0.03 0.00 -1.54 0.00 0.00 39.78 37.38 2wrj n ASN 35 CO 0.00 0.00 0.00 0.27 0.28 0.00 0.00 177.26 177.81 2wrj s ILE 36 N 3.00 4.06 -0.19 2.41 -4.36 -1.26 -1.81 121.20 123.06 2wrj s ILE 36 Ca 0.99 1.59 -0.22 0.00 -0.26 0.00 0.00 60.65 62.74 2wrj s ILE 36 Cb -1.40 -4.02 -0.21 0.00 1.25 0.00 0.00 42.46 38.08 2wrj s ILE 36 CO 0.75 0.18 0.34 -0.07 0.24 0.00 0.00 174.94 176.39 2wrj h LEU 37 N 6.12 0.03 -8.32 0.37 3.38 0.10 -3.42 115.31 113.56 2wrj h LEU 37 Ca -0.43 -0.63 -0.40 0.00 0.09 0.00 0.00 57.88 56.51 2wrj h LEU 37 Cb 1.21 -0.01 -0.23 0.00 0.09 0.00 0.00 40.66 41.73 2wrj h LEU 37 CO 0.77 1.41 -0.78 -0.69 0.09 0.00 0.00 178.44 179.24 2wrj s VAL 38 N -2.34 0.99 -0.59 1.22 1.01 -0.47 0.14 120.40 120.36 2wrj s VAL 38 Ca -0.26 -1.12 0.05 0.00 0.00 0.00 0.00 61.98 60.65 2wrj s VAL 38 Cb 0.04 -0.95 0.32 0.00 0.00 0.00 0.00 36.38 35.80 2wrj s VAL 38 CO 0.62 -0.16 0.90 0.54 0.00 0.00 0.00 175.10 177.01 2wrj n ARG 39 N 1.59 3.03 -2.44 2.72 5.12 -0.13 -1.59 116.66 124.96 2wrj n ARG 39 Ca -0.20 -4.78 -0.23 0.00 -1.93 0.00 0.00 57.85 50.70 2wrj n ARG 39 Cb 0.55 -2.23 0.06 0.00 -1.16 0.00 0.00 32.46 29.68 2wrj n ARG 39 CO 0.00 0.00 0.00 1.14 -1.93 0.00 0.00 177.63 176.84 2wrj s GLN 40 N -3.23 2.28 0.00 5.56 -2.07 -1.26 -2.92 119.66 118.02 2wrj s GLN 40 Ca 0.47 -0.59 0.00 0.00 -1.82 0.00 0.00 55.36 53.42 2wrj s GLN 40 Cb 0.25 -2.33 0.00 0.00 -1.09 0.00 0.00 33.01 29.84 2wrj s GLN 40 CO -0.11 -1.04 0.00 -2.13 -1.32 0.00 0.00 175.29 170.69 2wrj n ARG 41 N -2.66 0.00 0.00 9.60 3.00 -1.26 -4.62 116.66 120.72 2wrj n ARG 41 Ca 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.94 2wrj n ARG 41 Cb 0.60 -0.06 0.00 0.00 0.00 0.00 0.00 32.46 33.00 2wrj n ARG 41 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 2wrj n GLY 42 N 2.48 -1.38 2.75 5.14 0.00 -1.26 -4.66 105.19 108.25 2wrj n GLY 42 Ca 0.00 -0.45 -0.28 0.00 0.00 0.00 0.00 46.02 45.29 2wrj n GLY 42 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 2wrj n THR 43 N 0.00 2.93 -0.05 2.61 5.66 -1.26 -4.81 114.28 119.36 2wrj n THR 43 Ca 0.00 -5.31 -0.08 0.00 -3.05 0.00 0.00 64.05 55.60 2wrj n THR 43 Cb 0.00 -1.35 -0.02 0.00 -1.55 0.00 0.00 70.33 67.41 2wrj n THR 43 CO 0.00 0.00 0.00 0.03 -3.05 0.00 0.00 175.07 172.05 2wrj h ARG 44 N 2.87 -0.24 -4.61 1.09 3.08 -1.96 -3.35 114.38 111.25 2wrj h ARG 44 Ca 0.22 0.02 -0.69 0.00 0.07 0.00 0.00 59.98 59.60 2wrj h ARG 44 Cb 0.65 0.06 -0.34 0.00 0.08 0.00 0.00 29.97 30.41 2wrj h ARG 44 CO 0.86 -0.16 -0.62 -0.06 -1.07 0.00 0.00 179.97 178.92 2wrj s PHE 45 N -6.08 3.47 0.58 3.04 0.40 -1.26 -4.42 117.98 113.71 2wrj s PHE 45 Ca -0.15 -2.22 -0.18 0.00 -0.60 0.00 0.00 56.93 53.78 2wrj s PHE 45 Cb 0.12 -2.76 -0.04 0.00 0.51 0.00 0.00 43.02 40.85 2wrj s PHE 45 CO 0.68 -0.90 1.15 0.15 0.70 0.00 0.00 175.22 177.00 2wrj s LYS 46 N 1.18 3.11 0.28 0.44 1.02 -0.97 -4.84 119.74 119.97 2wrj s LYS 46 Ca 0.03 1.63 -0.29 0.00 0.02 0.00 0.00 55.97 57.36 2wrj s LYS 46 Cb -0.21 -1.97 -0.10 0.00 -0.52 0.00 0.00 37.83 35.03 2wrj s LYS 46 CO -0.03 -1.05 1.35 -2.14 -0.92 0.00 0.00 175.35 172.57 2wrj s PRO 47 N -3.47 4.33 0.00 -1.68 0.02 -1.26 -1.55 135.00 131.39 2wrj s PRO 47 Ca 0.73 2.22 0.00 0.00 0.02 0.00 0.00 61.00 63.97 2wrj s PRO 47 Cb -0.25 -3.11 0.00 0.00 0.02 0.00 0.00 34.50 31.16 2wrj s PRO 47 CO 0.32 -0.28 0.00 0.41 -0.33 0.00 0.00 177.00 177.12 2wrj n GLY 48 N 1.56 2.93 3.71 0.52 0.00 -0.06 -4.59 105.19 109.26 2wrj n GLY 48 Ca 0.03 -1.60 -0.42 0.00 0.00 0.00 0.00 46.02 44.04 2wrj n GLY 48 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wrj s LYS 49 N 4.94 4.46 -1.32 1.61 1.02 -1.26 -3.60 119.74 125.59 2wrj s LYS 49 Ca 0.00 1.60 -0.03 0.00 0.02 0.00 0.00 55.97 57.56 2wrj s LYS 49 Cb 0.00 -3.44 0.01 0.00 -0.52 0.00 0.00 37.83 33.88 2wrj s LYS 49 CO 0.00 -0.23 0.86 0.09 -0.92 0.00 0.00 175.35 175.15 2wrj n ASN 50 N 4.24 -2.42 -3.42 2.83 3.02 -1.26 -1.51 115.26 116.74 2wrj n ASN 50 Ca 0.08 -0.74 -0.22 0.00 -0.03 0.00 0.00 54.58 53.67 2wrj n ASN 50 Cb 0.48 -4.37 -0.10 0.00 -0.61 0.00 0.00 39.78 35.18 2wrj n ASN 50 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 2wrj s VAL 51 N -3.51 -0.19 0.79 2.41 1.01 -1.24 -2.36 120.40 117.32 2wrj s VAL 51 Ca 0.16 -1.02 -0.12 0.00 0.00 0.00 0.00 61.98 61.00 2wrj s VAL 51 Cb -0.08 -0.91 0.07 0.00 0.00 0.00 0.00 36.38 35.46 2wrj s VAL 51 CO 0.79 -0.68 1.12 -0.83 0.00 0.00 0.00 175.10 175.50 2wrj s GLY 52 N 1.67 1.61 0.03 4.51 0.00 -1.21 -4.21 107.32 109.71 2wrj s GLY 52 Ca 0.14 -0.40 0.06 0.00 0.00 0.00 0.00 44.72 44.52 2wrj s GLY 52 CO -0.15 0.04 -0.18 -0.29 0.00 0.00 0.00 173.10 172.52 2wrj s MET 53 N -5.34 1.26 0.00 2.90 1.75 -1.26 -2.85 119.30 115.76 2wrj s MET 53 Ca 0.61 -0.84 0.00 0.00 -1.25 0.00 0.00 55.69 54.20 2wrj s MET 53 Cb -0.13 -1.32 0.00 0.00 2.84 0.00 0.00 34.83 36.22 2wrj s MET 53 CO 0.52 0.34 0.00 0.41 -0.65 0.00 0.00 175.02 175.64 2wrj n GLY 54 N 1.97 2.93 0.45 2.11 0.00 -0.85 -4.96 105.19 106.83 2wrj n GLY 54 Ca -0.17 -2.14 -0.15 0.00 0.00 0.00 0.00 46.02 43.56 2wrj n GLY 54 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 2wrj h ARG 55 N 0.00 -0.67 -1.63 1.61 3.08 -2.01 -2.28 114.38 112.47 2wrj h ARG 55 Ca 0.00 0.05 -0.14 0.00 0.07 0.00 0.00 59.98 59.96 2wrj h ARG 55 Cb 0.00 0.15 -0.06 0.00 0.08 0.00 0.00 29.97 30.14 2wrj h ARG 55 CO 0.00 -0.45 0.18 -0.40 -1.07 0.00 0.00 179.97 178.23 2wrj n ASP 56 N -5.27 5.31 0.00 7.04 3.85 -1.26 -4.79 116.55 121.43 2wrj n ASP 56 Ca -0.08 -2.63 0.00 0.00 -0.71 0.00 0.00 54.79 51.37 2wrj n ASP 56 Cb 0.38 -0.99 0.00 0.00 -1.35 0.00 0.00 41.12 39.16 2wrj n ASP 56 CO 0.00 0.00 0.00 0.49 -1.01 0.00 0.00 177.20 176.68 2wrj n PHE 57 N 0.83 0.00 -1.69 2.11 3.72 -0.86 -4.71 117.46 116.85 2wrj n PHE 57 Ca 0.13 0.00 -0.44 0.00 -0.05 0.00 0.00 57.45 57.09 2wrj n PHE 57 Cb 0.58 -1.86 -0.03 0.00 -0.94 0.00 0.00 39.48 37.22 2wrj n PHE 57 CO 0.00 0.00 0.00 2.41 -0.05 0.00 0.00 176.76 179.12 2wrj n THR 58 N -2.00 0.53 -3.95 4.37 -1.04 -1.26 -4.64 114.28 106.29 2wrj n THR 58 Ca 0.00 -0.13 -0.35 0.00 -2.04 0.00 0.00 64.05 61.53 2wrj n THR 58 Cb 0.37 -1.69 -0.08 0.00 -1.82 0.00 0.00 70.33 67.11 2wrj n THR 58 CO 0.00 0.00 0.00 -0.76 -0.64 0.00 0.00 175.07 173.67 2wrj s LEU 59 N 0.38 4.01 0.32 -4.42 1.43 -0.62 -2.01 118.68 117.76 2wrj s LEU 59 Ca 0.71 0.20 0.06 0.00 -1.03 0.00 0.00 54.13 54.08 2wrj s LEU 59 Cb -0.60 -2.00 -0.03 0.00 0.03 0.00 0.00 46.19 43.59 2wrj s LEU 59 CO 0.43 0.24 0.25 0.72 0.23 0.00 0.00 176.35 178.23 2wrj s PHE 60 N -0.05 1.70 -0.15 0.29 -0.12 -1.13 0.15 117.98 118.66 2wrj s PHE 60 Ca 0.08 -1.61 -0.13 0.00 -0.05 0.00 0.00 56.93 55.22 2wrj s PHE 60 Cb -0.12 -0.73 -0.05 0.00 -0.63 0.00 0.00 43.02 41.50 2wrj s PHE 60 CO 0.01 -0.81 0.26 0.00 -0.05 0.00 0.00 175.22 174.62 2wrj s ALA 61 N -3.51 3.64 -0.26 1.99 0.00 -0.75 -3.35 121.76 119.52 2wrj s ALA 61 Ca 0.40 -0.50 0.23 0.00 0.00 0.00 0.00 51.96 52.08 2wrj s ALA 61 Cb 0.03 -2.31 0.03 0.00 0.00 0.00 0.00 23.12 20.87 2wrj s ALA 61 CO 0.25 0.18 1.09 -0.07 0.00 0.00 0.00 175.76 177.21 2wrj h LEU 62 N 6.37 0.00 -8.87 0.00 3.38 -1.81 1.02 115.31 115.40 2wrj h LEU 62 Ca -0.43 -0.01 -0.40 0.00 0.09 0.00 0.00 57.88 57.13 2wrj h LEU 62 Cb 1.17 0.00 -0.14 0.00 0.09 0.00 0.00 40.66 41.78 2wrj h LEU 62 CO 0.73 0.00 -0.55 0.68 0.09 0.00 0.00 178.44 179.40 2wrj s VAL 63 N -3.35 0.13 -0.15 1.22 -7.23 -1.26 -4.78 120.40 104.98 2wrj s VAL 63 Ca 0.00 -2.00 -0.16 0.00 -1.81 0.00 0.00 61.98 58.01 2wrj s VAL 63 Cb 0.09 -2.50 -0.04 0.00 0.56 0.00 0.00 36.38 34.49 2wrj s VAL 63 CO 0.78 0.00 0.40 -1.81 -0.31 0.00 0.00 175.10 174.16 2wrj s ASP 64 N -3.33 6.55 0.00 4.85 1.11 -1.26 -2.68 116.67 121.91 2wrj s ASP 64 Ca 0.38 0.65 0.00 0.00 0.18 0.00 0.00 52.55 53.76 2wrj s ASP 64 Cb 0.04 -2.24 0.00 0.00 1.07 0.00 0.00 42.92 41.79 2wrj s ASP 64 CO 0.20 0.01 0.00 0.61 1.18 0.00 0.00 175.17 177.17 2wrj n GLY 65 N 3.44 -0.93 2.91 0.21 0.00 -0.71 -4.31 105.19 105.81 2wrj n GLY 65 Ca -0.09 -0.10 -0.25 0.00 0.00 0.00 0.00 46.02 45.58 2wrj n GLY 65 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2wrj s VAL 66 N -4.00 0.90 0.58 1.61 1.01 -0.30 -0.40 120.40 119.80 2wrj s VAL 66 Ca 0.00 -0.25 -0.20 0.00 0.00 0.00 0.00 61.98 61.53 2wrj s VAL 66 Cb 0.00 -0.91 -0.04 0.00 0.00 0.00 0.00 36.38 35.43 2wrj s VAL 66 CO 0.00 0.33 1.28 0.52 0.00 0.00 0.00 175.10 177.23 2wrj n VAL 67 N 4.61 4.14 -3.65 2.92 0.31 -1.15 -1.98 118.33 123.54 2wrj n VAL 67 Ca -0.16 -0.50 -0.09 0.00 -0.01 0.00 0.00 64.34 63.58 2wrj n VAL 67 Cb 0.50 -1.53 -0.07 0.00 -0.91 0.00 0.00 33.84 31.83 2wrj n VAL 67 CO 0.00 0.00 0.00 -1.83 -1.32 0.00 0.00 176.83 173.68 2wrj s GLU 68 N -3.00 0.70 -0.14 5.55 -1.05 -0.97 -3.51 118.70 116.28 2wrj s GLU 68 Ca 0.75 1.10 -0.16 0.00 -0.15 0.00 0.00 54.97 56.51 2wrj s GLU 68 Cb -0.41 0.20 -0.04 0.00 -0.44 0.00 0.00 34.13 33.44 2wrj s GLU 68 CO 0.46 -0.13 0.41 -0.06 0.95 0.00 0.00 175.26 176.89 2wrj s PHE 69 N 1.22 3.48 -0.31 4.83 0.40 -1.26 -1.34 117.98 125.00 2wrj s PHE 69 Ca -0.07 0.77 0.01 0.00 -0.60 0.00 0.00 56.93 57.04 2wrj s PHE 69 Cb -0.05 -2.48 0.10 0.00 0.51 0.00 0.00 43.02 41.10 2wrj s PHE 69 CO -0.13 0.18 0.06 -1.14 0.70 0.00 0.00 175.22 174.89 2wrj s GLN 70 N 0.63 1.09 -0.13 0.44 0.74 -1.07 -5.02 119.66 116.35 2wrj s GLN 70 Ca 0.22 -1.36 -0.29 0.00 0.05 0.00 0.00 55.36 53.98 2wrj s GLN 70 Cb -0.14 -2.51 -0.03 0.00 1.10 0.00 0.00 33.01 31.43 2wrj s GLN 70 CO 0.08 -0.92 1.37 0.34 -0.55 0.00 0.00 175.29 175.61 2wrj s ASP 71 N 1.33 6.87 -0.15 6.67 -1.08 -1.26 -2.58 116.67 126.47 2wrj s ASP 71 Ca 0.08 1.86 0.15 0.00 -0.52 0.00 0.00 52.55 54.12 2wrj s ASP 71 Cb -0.18 -2.54 0.52 0.00 -1.46 0.00 0.00 42.92 39.27 2wrj s ASP 71 CO -0.17 -0.80 1.43 0.54 0.52 0.00 0.00 175.17 176.69 2wrj n ARG 72 N 6.70 3.14 0.00 4.34 1.74 0.06 -5.00 116.66 127.64 2wrj n ARG 72 Ca 0.15 -2.72 0.00 0.00 -0.77 0.00 0.00 57.85 54.51 2wrj n ARG 72 Cb 0.44 -1.77 0.00 0.00 -1.02 0.00 0.00 32.46 30.11 2wrj n ARG 72 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2wrj n GLY 73 N -0.12 2.92 1.43 -0.13 0.00 -1.20 -2.39 105.19 105.70 2wrj n GLY 73 Ca 0.20 -0.07 0.00 0.00 0.00 0.00 0.00 46.02 46.15 2wrj n GLY 73 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wrj n ARG 74 N 14.00 0.00 0.00 1.61 5.12 -1.26 0.05 116.66 136.18 2wrj n ARG 74 Ca 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.92 2wrj n ARG 74 Cb 0.00 -1.29 0.00 0.00 -1.16 0.00 0.00 32.46 30.01 2wrj n ARG 74 CO 0.00 0.00 0.00 -0.11 -1.93 0.00 0.00 177.63 175.59 2wrj n LEU 75 N 1.22 0.00 0.00 0.55 0.00 -1.00 -5.16 117.00 112.61 2wrj n LEU 75 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56.01 56.01 2wrj n LEU 75 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43.42 43.42 2wrj n LEU 75 CO 0.00 0.07 0.00 0.61 0.00 0.00 0.00 177.39 178.07 2wrj n GLY 76 N 0.00 0.99 2.79 -3.96 0.00 0.11 -4.92 105.19 100.19 2wrj n GLY 76 Ca 0.00 -2.20 -0.29 0.00 0.00 0.00 0.00 46.02 43.53 2wrj n GLY 76 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2wrj s ARG 77 N -1.23 1.72 1.01 1.61 0.52 -1.26 -0.76 118.95 120.55 2wrj s ARG 77 Ca 0.00 -2.51 -0.14 0.00 -0.52 0.00 0.00 55.73 52.56 2wrj s ARG 77 Cb 0.00 -2.76 0.19 0.00 0.52 0.00 0.00 34.95 32.90 2wrj s ARG 77 CO 0.00 -1.20 1.14 0.71 0.02 0.00 0.00 175.30 175.97 2wrj s TYR 78 N -0.29 1.82 -0.19 -0.53 1.51 -1.07 -2.28 117.35 116.32 2wrj s TYR 78 Ca 0.21 0.73 -0.04 0.00 -1.01 0.00 0.00 57.07 56.96 2wrj s TYR 78 Cb -0.17 -3.46 0.09 0.00 -0.11 0.00 0.00 41.96 38.31 2wrj s TYR 78 CO -0.06 -2.91 0.20 0.08 -1.11 0.00 0.00 175.55 171.76 2wrj s VAL 79 N -3.20 -0.30 0.51 0.71 1.01 -0.60 -2.58 120.40 115.95 2wrj s VAL 79 Ca 0.67 -0.10 0.04 0.00 0.00 0.00 0.00 61.98 62.59 2wrj s VAL 79 Cb -0.13 -0.65 0.09 0.00 0.00 0.00 0.00 36.38 35.69 2wrj s VAL 79 CO 0.55 -0.20 0.70 1.41 0.00 0.00 0.00 175.10 177.57 2wrj n HIS 80 N 5.31 -2.70 -3.30 5.22 -0.00 -0.45 -0.88 115.22 118.42 2wrj n HIS 80 Ca -0.06 -1.55 -0.22 0.00 -0.00 0.00 0.00 57.72 55.89 2wrj n HIS 80 Cb 0.49 -0.50 -0.08 0.00 -0.00 0.00 0.00 29.99 29.91 2wrj n HIS 80 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 176.34 176.42 2wrj s VAL 81 N -2.09 -0.05 -0.22 1.59 1.01 -0.57 -2.30 120.40 117.78 2wrj s VAL 81 Ca 0.50 -1.86 -0.29 0.00 0.00 0.00 0.00 61.98 60.34 2wrj s VAL 81 Cb -0.03 -0.91 -0.04 0.00 0.00 0.00 0.00 36.38 35.40 2wrj s VAL 81 CO 0.32 -0.86 1.92 -0.60 0.00 0.00 0.00 175.10 175.88 2wrj s ARG 82 N 0.67 3.49 -0.12 2.72 3.52 -0.84 -4.67 118.95 123.72 2wrj s ARG 82 Ca 0.26 1.85 -0.29 0.00 -0.13 0.00 0.00 55.73 57.42 2wrj s ARG 82 Cb -0.06 -4.21 -0.03 0.00 -1.56 0.00 0.00 34.95 29.09 2wrj s ARG 82 CO -0.10 -1.68 1.49 -2.14 -0.81 0.00 0.00 175.30 172.06 2wrj s PRO 83 N 5.48 4.16 0.16 5.12 0.02 -1.26 -1.15 135.00 147.52 2wrj s PRO 83 Ca 0.86 1.91 -0.33 0.00 0.02 0.00 0.00 61.00 63.46 2wrj s PRO 83 Cb -0.29 -3.90 -0.17 0.00 0.02 0.00 0.00 34.50 30.16 2wrj s PRO 83 CO 0.34 -0.84 1.02 1.47 -0.33 0.00 0.00 177.00 178.66 2wrj n LEU 84 N 7.05 0.78 -0.47 -5.54 -0.00 -1.26 -4.93 117.00 112.62 2wrj n LEU 84 Ca 0.16 1.15 0.14 0.00 -0.00 0.00 0.00 56.01 57.46 2wrj n LEU 84 Cb 0.44 -1.12 0.53 0.00 -0.00 0.00 0.00 43.42 43.27 2wrj n LEU 84 CO 0.60 -1.72 0.87 0.00 -0.00 0.00 0.00 177.39 177.14