#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3jwn h ASP 2 N 0.00 0.80 -5.16 0.00 3.32 -2.15 -3.47 116.42 109.77 3jwn h ASP 2 Ca 0.00 -0.87 -0.11 0.00 0.02 0.00 0.00 57.03 56.07 3jwn h ASP 2 Cb 0.00 -0.26 -0.16 0.00 0.22 0.00 0.00 39.33 39.14 3jwn h ASP 2 CO 0.00 1.60 -0.52 -0.44 -1.72 0.00 0.00 179.24 178.16 3jwn s SER 3 N -7.38 0.25 -0.05 6.45 0.01 -1.26 -5.16 113.70 106.56 3jwn s SER 3 Ca -0.10 -0.71 0.00 0.00 1.31 0.00 0.00 55.95 56.45 3jwn s SER 3 Cb 0.04 0.26 0.03 0.00 0.21 0.00 0.00 66.02 66.56 3jwn s SER 3 CO 0.92 -0.61 -0.01 -0.89 0.41 0.00 0.00 173.24 173.05 3jwn s THR 4 N -3.43 0.35 -0.36 1.44 2.01 -1.26 -5.11 115.64 109.28 3jwn s THR 4 Ca 0.02 0.04 -0.11 0.00 0.31 0.00 0.00 61.69 61.95 3jwn s THR 4 Cb 0.04 -0.44 0.02 0.00 0.01 0.00 0.00 72.50 72.13 3jwn s THR 4 CO -0.08 0.21 0.19 -0.63 -0.69 0.00 0.00 174.62 173.61 3jwn s ILE 5 N 1.29 4.57 -0.24 1.82 1.01 -1.26 -5.08 121.20 123.30 3jwn s ILE 5 Ca -0.06 -0.76 -0.08 0.00 0.00 0.00 0.00 60.65 59.75 3jwn s ILE 5 Cb -0.13 -3.50 -0.04 0.00 0.01 0.00 0.00 42.46 38.80 3jwn s ILE 5 CO -0.02 -0.16 0.10 -0.89 0.00 0.00 0.00 174.94 173.96 3jwn s THR 6 N 1.57 4.63 -0.13 2.92 2.01 -1.26 -5.09 115.64 120.29 3jwn s THR 6 Ca 0.03 -0.07 -0.02 0.00 0.31 0.00 0.00 61.69 61.94 3jwn s THR 6 Cb -0.19 -3.16 -0.03 0.00 0.01 0.00 0.00 72.50 69.14 3jwn s THR 6 CO 0.06 0.34 -0.05 -0.63 -0.69 0.00 0.00 174.62 173.66 3jwn s ILE 7 N 1.38 3.84 0.13 1.82 1.01 -1.26 -5.12 121.20 123.01 3jwn s ILE 7 Ca 0.06 -0.39 -0.01 0.00 0.00 0.00 0.00 60.65 60.30 3jwn s ILE 7 Cb -0.15 -2.65 -0.04 0.00 0.01 0.00 0.00 42.46 39.64 3jwn s ILE 7 CO 0.05 0.53 0.07 0.00 0.00 0.00 0.00 174.94 175.59 3jwn s ARG 8 N -0.04 0.95 0.00 2.79 1.04 -1.26 -5.16 118.95 117.26 3jwn s ARG 8 Ca 0.01 -1.43 0.00 0.00 -1.04 0.00 0.00 55.73 53.27 3jwn s ARG 8 Cb -0.13 0.25 0.00 0.00 -2.04 0.00 0.00 34.95 33.03 3jwn s ARG 8 CO 0.03 -0.27 0.00 0.41 -0.04 0.00 0.00 175.30 175.42 3jwn n GLY 9 N -0.11 0.18 3.07 3.88 0.00 -1.26 -5.15 105.19 105.80 3jwn n GLY 9 Ca -0.05 -1.49 -0.21 0.00 0.00 0.00 0.00 46.02 44.27 3jwn n GLY 9 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3jwn s TYR 10 N -1.73 1.05 -0.05 1.61 2.02 -1.26 -5.12 117.35 113.87 3jwn s TYR 10 Ca 0.00 -0.20 -0.23 0.00 -0.37 0.00 0.00 57.07 56.27 3jwn s TYR 10 Cb 0.00 -0.68 -0.04 0.00 -0.40 0.00 0.00 41.96 40.84 3jwn s TYR 10 CO 0.00 -0.02 0.70 0.08 -1.57 0.00 0.00 175.55 174.74 3jwn s VAL 11 N -0.27 5.02 -0.06 0.71 1.01 -1.26 -5.07 120.40 120.48 3jwn s VAL 11 Ca 0.04 1.44 0.01 0.00 0.00 0.00 0.00 61.98 63.48 3jwn s VAL 11 Cb -0.05 -4.04 0.02 0.00 0.00 0.00 0.00 36.38 32.32 3jwn s VAL 11 CO -0.00 0.27 -0.07 -0.60 0.00 0.00 0.00 175.10 174.70 3jwn s ARG 12 N 0.68 1.13 -0.43 2.72 3.52 -1.26 -5.10 118.95 120.20 3jwn s ARG 12 Ca 0.37 -0.19 -0.29 0.00 -0.13 0.00 0.00 55.73 55.49 3jwn s ARG 12 Cb -0.18 -1.08 0.02 0.00 -1.56 0.00 0.00 34.95 32.15 3jwn s ARG 12 CO 0.18 -0.09 1.23 0.34 -0.81 0.00 0.00 175.30 176.16 3jwn s ASP 13 N 1.00 6.57 -0.03 -2.12 3.68 -1.26 -4.87 116.67 119.64 3jwn s ASP 13 Ca -0.09 0.69 0.09 0.00 2.13 0.00 0.00 52.55 55.37 3jwn s ASP 13 Cb -0.14 -2.55 0.23 0.00 -1.45 0.00 0.00 42.92 39.01 3jwn s ASP 13 CO -0.00 -1.26 1.18 -0.46 0.13 0.00 0.00 175.17 174.76 3jwn n ASN 14 N 8.04 2.69 -3.50 -0.34 6.94 -1.26 -1.14 115.26 126.69 3jwn n ASN 14 Ca 0.14 -2.21 -0.20 0.00 -0.02 0.00 0.00 54.58 52.28 3jwn n ASN 14 Cb 0.48 -0.21 -0.05 0.00 -2.36 0.00 0.00 39.78 37.65 3jwn n ASN 14 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 3jwn n GLY 15 N -0.11 3.62 3.23 4.83 0.00 -1.26 -4.28 105.19 111.22 3jwn n GLY 15 Ca 0.09 -2.18 -0.13 0.00 0.00 0.00 0.00 46.02 43.80 3jwn n GLY 15 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3jwn s SER 17 N -3.15 6.20 0.06 0.00 0.15 -0.54 -4.97 113.70 111.45 3jwn s SER 17 Ca 0.18 0.29 -0.30 0.00 0.70 0.00 0.00 55.95 56.82 3jwn s SER 17 Cb 0.05 -1.90 -0.05 0.00 -1.71 0.00 0.00 66.02 62.40 3jwn s SER 17 CO 0.01 0.26 1.07 -0.69 1.20 0.00 0.00 173.24 175.08 3jwn s VAL 18 N -1.31 4.40 0.79 4.45 1.01 -1.26 0.13 120.40 128.61 3jwn s VAL 18 Ca 0.27 1.80 -0.13 0.00 0.00 0.00 0.00 61.98 63.92 3jwn s VAL 18 Cb -0.12 -4.15 0.07 0.00 0.00 0.00 0.00 36.38 32.17 3jwn s VAL 18 CO 0.18 0.18 1.15 0.00 0.00 0.00 0.00 175.10 176.62 3jwn s ALA 19 N 0.71 1.99 0.23 5.51 0.00 -0.36 -4.74 121.76 125.11 3jwn s ALA 19 Ca 0.53 0.63 -0.08 0.00 0.00 0.00 0.00 51.96 53.04 3jwn s ALA 19 Cb -0.25 -3.41 0.24 0.00 0.00 0.00 0.00 23.12 19.71 3jwn s ALA 19 CO 0.30 -2.06 1.88 0.00 0.00 0.00 0.00 175.76 175.88 3jwn h ALA 20 N -0.91 1.11 -0.92 0.00 0.00 -1.90 -1.95 119.26 114.69 3jwn h ALA 20 Ca -0.45 -0.04 0.20 0.00 0.00 0.00 0.00 54.91 54.62 3jwn h ALA 20 Cb 1.27 -0.30 -0.12 0.00 0.00 0.00 0.00 17.79 18.64 3jwn h ALA 20 CO 0.48 0.40 0.47 0.93 0.00 0.00 0.00 179.25 181.53 3jwn h GLU 21 N 1.08 0.52 -0.39 0.00 5.08 -1.94 -2.95 114.58 115.97 3jwn h GLU 21 Ca 0.33 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.66 3jwn h GLU 21 Cb -0.02 -0.12 0.00 0.00 0.50 0.00 0.00 28.75 29.11 3jwn h GLU 21 CO -0.11 0.34 0.00 0.43 -1.00 0.00 0.00 179.01 178.68 3jwn n SER 22 N -4.94 3.16 -0.06 1.42 7.64 -0.75 -4.45 113.62 115.64 3jwn n SER 22 Ca 0.22 -1.95 -0.12 0.00 1.01 0.00 0.00 58.87 58.03 3jwn n SER 22 Cb 0.61 -0.25 -0.06 0.00 -1.01 0.00 0.00 64.21 63.51 3jwn n SER 22 CO 0.00 0.00 0.00 0.74 -3.01 0.00 0.00 175.04 172.77 3jwn h THR 23 N 4.02 1.28 -1.94 0.44 2.02 -1.33 -3.40 112.91 114.00 3jwn h THR 23 Ca 0.00 -0.97 -0.43 0.00 0.77 0.00 0.00 66.41 65.77 3jwn h THR 23 Cb 0.89 1.54 -0.31 0.00 -1.74 0.00 0.00 68.15 68.53 3jwn h THR 23 CO 0.00 0.29 -0.79 0.20 0.37 0.00 0.00 175.52 175.60 3jwn s ASN 24 N -5.92 0.68 0.40 4.18 0.01 -1.26 -5.14 114.94 107.90 3jwn s ASN 24 Ca -0.14 -2.38 0.08 0.00 -0.71 0.00 0.00 52.86 49.70 3jwn s ASN 24 Cb 0.06 0.37 -0.03 0.00 0.41 0.00 0.00 41.25 42.06 3jwn s ASN 24 CO 0.74 -0.16 0.28 0.72 -1.51 0.00 0.00 177.10 177.16 3jwn s PHE 25 N 0.59 2.68 0.10 2.20 -0.12 -1.26 -5.13 117.98 117.04 3jwn s PHE 25 Ca 0.28 -0.51 0.10 0.00 -0.05 0.00 0.00 56.93 56.76 3jwn s PHE 25 Cb -0.02 -2.03 -0.04 0.00 -0.63 0.00 0.00 43.02 40.31 3jwn s PHE 25 CO -0.12 0.05 -0.26 0.99 -0.05 0.00 0.00 175.22 175.83 3jwn s THR 26 N -2.51 2.15 -0.15 -4.49 2.01 -1.26 -5.12 115.64 106.27 3jwn s THR 26 Ca 0.44 -1.60 -0.00 0.00 0.31 0.00 0.00 61.69 60.85 3jwn s THR 26 Cb -0.01 -1.89 -0.01 0.00 0.01 0.00 0.00 72.50 70.61 3jwn s THR 26 CO 0.25 0.18 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.53 3jwn s VAL 27 N -0.97 2.82 -0.37 3.82 1.01 -1.26 -5.09 120.40 120.35 3jwn s VAL 27 Ca 0.12 -0.72 -0.13 0.00 0.00 0.00 0.00 61.98 61.25 3jwn s VAL 27 Cb -0.10 -2.19 0.01 0.00 0.00 0.00 0.00 36.38 34.10 3jwn s VAL 27 CO 0.04 0.51 0.26 -0.62 0.00 0.00 0.00 175.10 175.29 3jwn s ASP 28 N 0.70 6.00 0.25 3.32 2.15 -1.26 -4.94 116.67 122.89 3jwn s ASP 28 Ca -0.07 -0.72 0.25 0.00 0.43 0.00 0.00 52.55 52.44 3jwn s ASP 28 Cb -0.15 -2.12 0.55 0.00 -0.30 0.00 0.00 42.92 40.89 3jwn s ASP 28 CO 0.02 -0.35 1.60 -0.07 -0.17 0.00 0.00 175.17 176.19 3jwn h LEU 29 N 8.54 0.00 0.00 -1.34 3.38 -1.98 -3.50 115.31 120.40 3jwn h LEU 29 Ca -0.29 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 57.64 3jwn h LEU 29 Cb 1.13 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.88 3jwn h LEU 29 CO 0.68 0.02 0.00 0.23 0.09 0.00 0.00 178.44 179.46 3jwn n MET 30 N -2.48 0.00 -2.37 1.13 2.81 -1.26 -4.79 117.12 110.16 3jwn n MET 30 Ca 0.04 0.00 -0.38 0.00 -1.81 0.00 0.00 57.70 55.56 3jwn n MET 30 Cb 0.47 0.00 -0.03 0.00 -0.71 0.00 0.00 33.22 32.95 3jwn n MET 30 CO 0.00 0.00 0.00 -2.00 1.51 0.00 0.00 175.97 175.48 3jwn s GLU 31 N 0.00 4.10 -0.19 0.03 -6.30 -1.26 -5.04 118.70 110.03 3jwn s GLU 31 Ca 0.00 1.74 -0.04 0.00 -2.50 0.00 0.00 54.97 54.17 3jwn s GLU 31 Cb 0.00 -2.65 0.09 0.00 0.00 0.00 0.00 34.13 31.57 3jwn s GLU 31 CO 0.00 -0.25 0.23 -0.80 0.02 0.00 0.00 175.26 174.46 3jwn s ASN 32 N -1.26 1.19 0.18 -1.70 0.01 -1.26 -5.13 114.94 106.97 3jwn s ASN 32 Ca 0.57 -0.10 -0.33 0.00 -0.71 0.00 0.00 52.86 52.29 3jwn s ASN 32 Cb -0.28 0.45 -0.14 0.00 0.41 0.00 0.00 41.25 41.69 3jwn s ASN 32 CO 0.35 -0.31 1.46 0.00 -1.51 0.00 0.00 177.10 177.09 3jwn n ALA 33 N 5.32 0.87 0.19 0.60 0.00 -1.26 -4.89 120.51 121.35 3jwn n ALA 33 Ca -0.05 0.44 0.03 0.00 0.00 0.00 0.00 53.44 53.86 3jwn n ALA 33 Cb 0.50 -2.27 0.38 0.00 0.00 0.00 0.00 19.45 18.05 3jwn n ALA 33 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3jwn h ALA 34 N 4.96 1.33 0.00 0.00 0.00 -2.00 -3.12 119.26 120.43 3jwn h ALA 34 Ca -0.45 -0.33 -0.01 0.00 0.00 0.00 0.00 54.91 54.11 3jwn h ALA 34 Cb 1.28 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 19.01 3jwn h ALA 34 CO 0.81 0.45 -0.07 1.57 0.00 0.00 0.00 179.25 182.02 3jwn h LYS 35 N 0.00 0.00 0.00 0.00 2.10 -1.97 -3.10 116.57 113.60 3jwn h LYS 35 Ca -0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3jwn h LYS 35 Cb 0.67 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.00 3jwn h LYS 35 CO 0.05 0.07 0.00 -0.56 -2.00 0.00 0.00 179.45 177.01 3jwn h GLN 36 N 0.00 0.00 -4.42 0.07 3.07 -1.93 -3.38 115.11 108.52 3jwn h GLN 36 Ca -0.00 0.00 -0.71 0.00 0.09 0.00 0.00 58.65 58.03 3jwn h GLN 36 Cb 0.37 0.00 -0.07 0.00 0.08 0.00 0.00 27.48 27.87 3jwn h GLN 36 CO 0.01 0.00 2.73 1.19 0.09 0.00 0.00 178.83 182.85 3jwn n PHE 37 N -2.31 3.80 -2.75 0.06 3.01 -1.17 -4.89 117.46 113.21 3jwn n PHE 37 Ca 0.03 -2.94 -0.43 0.00 1.01 0.00 0.00 57.45 55.12 3jwn n PHE 37 Cb 0.30 -2.50 -0.03 0.00 -0.01 0.00 0.00 39.48 37.24 3jwn n PHE 37 CO 0.00 0.00 0.00 -0.80 1.01 0.00 0.00 176.76 176.97 3jwn s ASN 38 N 3.18 6.68 0.29 4.37 0.01 -1.26 -4.78 114.94 123.43 3jwn s ASN 38 Ca 0.48 0.55 0.00 0.00 -0.71 0.00 0.00 52.86 53.18 3jwn s ASN 38 Cb 0.11 -2.49 0.00 0.00 0.41 0.00 0.00 41.25 39.28 3jwn s ASN 38 CO -0.04 -0.96 0.00 0.59 -1.51 0.00 0.00 177.10 175.18 3jwn n ASN 39 N 7.04 -3.88 -4.77 -1.22 3.02 -1.26 -4.45 115.26 109.74 3jwn n ASN 39 Ca 0.09 0.79 -0.40 0.00 -0.03 0.00 0.00 54.58 55.03 3jwn n ASN 39 Cb 0.48 -2.16 -0.01 0.00 -0.61 0.00 0.00 39.78 37.48 3jwn n ASN 39 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 3jwn s ILE 40 N -4.11 2.57 0.00 2.41 1.01 -1.26 -2.74 121.20 119.08 3jwn s ILE 40 Ca 0.00 0.54 0.00 0.00 0.00 0.00 0.00 60.65 61.19 3jwn s ILE 40 Cb 0.00 -3.33 0.00 0.00 0.01 0.00 0.00 42.46 39.14 3jwn s ILE 40 CO 0.00 0.10 0.00 0.61 0.00 0.00 0.00 174.94 175.65 3jwn n GLY 41 N 0.69 0.81 3.73 6.18 0.00 -0.02 -4.97 105.19 111.61 3jwn n GLY 41 Ca 0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.63 3jwn n GLY 41 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3jwn s ALA 42 N -3.16 3.52 0.00 4.61 0.00 -1.11 -4.74 121.76 120.88 3jwn s ALA 42 Ca 0.00 1.07 0.07 0.00 0.00 0.00 0.00 51.96 53.10 3jwn s ALA 42 Cb 0.00 -3.48 -0.02 0.00 0.00 0.00 0.00 23.12 19.62 3jwn s ALA 42 CO 0.00 -0.53 -0.22 0.95 0.00 0.00 0.00 175.76 175.97 3jwn s THR 43 N 0.38 1.72 0.86 0.00 -4.23 -1.26 -1.76 115.64 111.36 3jwn s THR 43 Ca 0.58 -1.03 -0.12 0.00 -1.18 0.00 0.00 61.69 59.94 3jwn s THR 43 Cb -0.36 -1.45 0.11 0.00 1.34 0.00 0.00 72.50 72.14 3jwn s THR 43 CO 0.36 0.40 1.11 0.42 -0.54 0.00 0.00 174.62 176.37 3jwn s THR 44 N -0.61 2.55 0.75 3.99 -4.23 -0.77 -5.00 115.64 112.32 3jwn s THR 44 Ca 0.08 0.18 -0.15 0.00 -1.18 0.00 0.00 61.69 60.62 3jwn s THR 44 Cb -0.09 -2.90 0.03 0.00 1.34 0.00 0.00 72.50 70.88 3jwn s THR 44 CO 0.00 -0.23 1.09 -2.65 -0.54 0.00 0.00 174.62 172.28 3jwn n PRO 45 N -3.63 0.47 -2.61 3.99 -0.02 -1.26 -4.65 135.00 127.30 3jwn n PRO 45 Ca 0.07 0.22 -0.41 0.00 -2.02 0.00 0.00 63.50 61.36 3jwn n PRO 45 Cb 0.57 -2.34 -0.04 0.00 -0.02 0.00 0.00 33.50 31.68 3jwn n PRO 45 CO 0.00 0.00 0.00 0.14 1.98 0.00 0.00 175.50 177.62 3jwn s VAL 46 N -1.87 4.36 -0.29 -1.45 -7.23 -1.26 -4.74 120.40 107.92 3jwn s VAL 46 Ca 0.74 1.84 -0.08 0.00 -1.81 0.00 0.00 61.98 62.67 3jwn s VAL 46 Cb -0.33 -4.17 -0.00 0.00 0.56 0.00 0.00 36.38 32.43 3jwn s VAL 46 CO 0.49 0.22 0.11 -0.69 -0.31 0.00 0.00 175.10 174.92 3jwn s VAL 47 N 0.44 4.29 0.42 1.32 1.01 0.15 -4.95 120.40 123.08 3jwn s VAL 47 Ca 0.51 -0.49 -0.23 0.00 0.00 0.00 0.00 61.98 61.77 3jwn s VAL 47 Cb -0.25 -3.17 -0.09 0.00 0.00 0.00 0.00 36.38 32.87 3jwn s VAL 47 CO 0.30 0.12 1.05 -2.16 0.00 0.00 0.00 175.10 174.41 3jwn s PRO 48 N 1.57 4.07 0.18 2.72 0.04 -1.26 -0.51 135.00 141.80 3jwn s PRO 48 Ca 0.04 1.49 -0.06 0.00 0.04 0.00 0.00 61.00 62.51 3jwn s PRO 48 Cb -0.17 -2.44 -0.02 0.00 0.04 0.00 0.00 34.50 31.91 3jwn s PRO 48 CO 0.04 -0.22 0.24 -0.59 0.04 0.00 0.00 177.00 176.51 3jwn s PHE 49 N -1.72 0.64 0.08 0.56 -0.12 -1.07 -4.89 117.98 111.45 3jwn s PHE 49 Ca 0.60 -0.98 0.03 0.00 -0.05 0.00 0.00 56.93 56.53 3jwn s PHE 49 Cb -0.21 -0.20 -0.03 0.00 -0.63 0.00 0.00 43.02 41.94 3jwn s PHE 49 CO 0.26 -0.71 -0.09 1.03 -0.05 0.00 0.00 175.22 175.67 3jwn s ARG 50 N -4.03 0.73 -0.13 1.99 0.52 -1.26 -1.04 118.95 115.72 3jwn s ARG 50 Ca 0.24 -1.06 0.00 0.00 -0.52 0.00 0.00 55.73 54.40 3jwn s ARG 50 Cb 0.04 -0.38 0.02 0.00 0.52 0.00 0.00 34.95 35.15 3jwn s ARG 50 CO 0.04 0.05 -0.13 0.42 0.02 0.00 0.00 175.30 175.70 3jwn s ILE 51 N -2.33 1.45 -0.10 1.52 1.01 -0.39 -4.98 121.20 117.37 3jwn s ILE 51 Ca 0.01 -0.57 -0.10 0.00 0.00 0.00 0.00 60.65 60.00 3jwn s ILE 51 Cb -0.04 -1.37 -0.05 0.00 0.01 0.00 0.00 42.46 41.02 3jwn s ILE 51 CO -0.01 0.44 0.23 -0.76 0.00 0.00 0.00 174.94 174.83 3jwn s LEU 52 N 1.43 4.38 -0.17 2.97 1.02 -1.26 -0.91 118.68 126.12 3jwn s LEU 52 Ca 0.03 0.58 0.01 0.00 0.02 0.00 0.00 54.13 54.76 3jwn s LEU 52 Cb -0.13 -2.24 0.01 0.00 0.02 0.00 0.00 46.19 43.85 3jwn s LEU 52 CO -0.08 0.33 -0.18 -0.76 0.02 0.00 0.00 176.35 175.68 3jwn s LEU 53 N -0.73 2.27 -0.29 1.79 1.02 0.19 -1.22 118.68 121.71 3jwn s LEU 53 Ca 0.17 -0.58 -0.19 0.00 0.02 0.00 0.00 54.13 53.54 3jwn s LEU 53 Cb -0.13 -1.52 0.15 0.00 0.02 0.00 0.00 46.19 44.71 3jwn s LEU 53 CO 0.06 0.02 1.08 -0.55 0.02 0.00 0.00 176.35 176.98 3jwn s SER 54 N 1.17 -0.38 1.01 2.29 0.15 0.12 -1.68 113.70 116.37 3jwn s SER 54 Ca 0.02 0.65 -0.15 0.00 0.70 0.00 0.00 55.95 57.16 3jwn s SER 54 Cb -0.14 0.99 0.20 0.00 -1.71 0.00 0.00 66.02 65.36 3jwn s SER 54 CO -0.08 -0.10 1.16 -2.84 1.20 0.00 0.00 173.24 172.58 3jwn s PRO 55 N 0.90 0.30 -0.01 5.44 0.02 -1.26 -4.08 135.00 136.31 3jwn s PRO 55 Ca -0.04 0.07 0.03 0.00 0.02 0.00 0.00 61.00 61.08 3jwn s PRO 55 Cb -0.04 -1.76 -0.01 0.00 0.02 0.00 0.00 34.50 32.71 3jwn s PRO 55 CO -0.12 -2.73 -0.11 0.00 -0.33 0.00 0.00 177.00 173.71 3jwn s GLY 57 N -0.22 2.12 0.06 0.00 0.00 -0.42 -3.78 107.32 105.08 3jwn s GLY 57 Ca 0.04 0.58 0.20 0.00 0.00 0.00 0.00 44.72 45.54 3jwn s GLY 57 CO -0.00 0.94 1.63 0.70 0.00 0.00 0.00 173.10 176.37 3jwn n ASN 58 N -2.67 0.16 -0.40 1.64 3.02 -1.22 -1.63 115.26 114.17 3jwn n ASN 58 Ca 0.11 0.53 0.07 0.00 -0.03 0.00 0.00 54.58 55.26 3jwn n ASN 58 Cb 0.52 -0.57 0.18 0.00 -0.61 0.00 0.00 39.78 39.30 3jwn n ASN 58 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3jwn n ALA 59 N -1.56 3.06 -1.73 5.41 0.00 -0.29 -4.52 120.51 120.88 3jwn n ALA 59 Ca 0.04 -2.98 -0.33 0.00 0.00 0.00 0.00 53.44 50.17 3jwn n ALA 59 Cb 0.24 -0.39 -0.01 0.00 0.00 0.00 0.00 19.45 19.29 3jwn n ALA 59 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 3jwn s VAL 60 N -3.07 3.88 0.00 0.00 -7.23 -1.16 -4.35 120.40 108.47 3jwn s VAL 60 Ca 0.36 0.99 0.00 0.00 -1.81 0.00 0.00 61.98 61.51 3jwn s VAL 60 Cb 0.33 -3.44 0.00 0.00 0.56 0.00 0.00 36.38 33.83 3jwn s VAL 60 CO -0.02 -0.43 0.00 -1.54 -0.31 0.00 0.00 175.10 172.80 3jwn n SER 61 N -1.61 0.53 -3.66 4.85 3.41 -1.26 -4.28 113.62 111.60 3jwn n SER 61 Ca 0.09 0.00 -0.10 0.00 -0.26 0.00 0.00 58.87 58.60 3jwn n SER 61 Cb 0.53 0.00 -0.03 0.00 -0.26 0.00 0.00 64.21 64.45 3jwn n SER 61 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3jwn s ALA 62 N -1.58 -1.24 0.08 7.33 0.00 -1.26 -1.05 121.76 124.03 3jwn s ALA 62 Ca 0.00 0.00 0.04 0.00 0.00 0.00 0.00 51.96 52.01 3jwn s ALA 62 Cb 0.00 0.86 -0.03 0.00 0.00 0.00 0.00 23.12 23.95 3jwn s ALA 62 CO 0.00 -0.86 -0.12 0.14 0.00 0.00 0.00 175.76 174.92 3jwn s VAL 63 N -3.84 1.03 -0.06 0.00 -7.23 -0.93 -0.78 120.40 108.58 3jwn s VAL 63 Ca 0.07 -1.45 0.05 0.00 -1.81 0.00 0.00 61.98 58.85 3jwn s VAL 63 Cb -0.02 -1.18 -0.02 0.00 0.56 0.00 0.00 36.38 35.72 3jwn s VAL 63 CO -0.04 -0.38 -0.22 -0.54 -0.31 0.00 0.00 175.10 173.62 3jwn s LYS 64 N -2.19 2.53 -0.22 4.82 1.02 0.91 -1.30 119.74 125.31 3jwn s LYS 64 Ca 0.01 -0.85 0.01 0.00 0.02 0.00 0.00 55.97 55.16 3jwn s LYS 64 Cb -0.07 -2.22 0.05 0.00 -0.52 0.00 0.00 37.83 35.07 3jwn s LYS 64 CO 0.01 0.45 -0.10 0.14 -0.92 0.00 0.00 175.35 174.93 3jwn s VAL 65 N -0.32 1.77 0.04 3.17 -7.23 -1.26 -1.02 120.40 115.55 3jwn s VAL 65 Ca 0.01 -1.21 0.02 0.00 -1.81 0.00 0.00 61.98 58.99 3jwn s VAL 65 Cb -0.13 -1.88 -0.04 0.00 0.56 0.00 0.00 36.38 34.89 3jwn s VAL 65 CO 0.02 0.08 0.07 -0.83 -0.31 0.00 0.00 175.10 174.13 3jwn s GLY 66 N 1.32 2.00 -0.15 2.32 0.00 -0.99 -4.97 107.32 106.84 3jwn s GLY 66 Ca -0.04 -0.95 0.00 0.00 0.00 0.00 0.00 44.72 43.73 3jwn s GLY 66 CO -0.07 -0.88 -0.15 -1.36 0.00 0.00 0.00 173.10 170.64 3jwn s PHE 67 N -1.27 2.78 -0.13 1.90 0.08 -1.26 -1.63 117.98 118.45 3jwn s PHE 67 Ca 0.25 -0.99 -0.04 0.00 0.12 0.00 0.00 56.93 56.27 3jwn s PHE 67 Cb -0.12 -1.88 -0.03 0.00 -0.57 0.00 0.00 43.02 40.42 3jwn s PHE 67 CO 0.17 -0.44 0.00 0.99 -0.10 0.00 0.00 175.22 175.84 3jwn s THR 68 N 0.76 4.30 -0.07 0.64 2.01 0.15 -0.60 115.64 122.82 3jwn s THR 68 Ca -0.06 -0.23 -0.32 0.00 0.31 0.00 0.00 61.69 61.39 3jwn s THR 68 Cb -0.15 -2.86 0.13 0.00 0.01 0.00 0.00 72.50 69.62 3jwn s THR 68 CO 0.01 0.53 1.28 -0.83 -0.69 0.00 0.00 174.62 174.92 3jwn s GLY 69 N -0.16 -0.38 -0.18 4.40 0.00 -1.26 0.03 107.32 109.77 3jwn s GLY 69 Ca 0.05 0.97 -0.29 0.00 0.00 0.00 0.00 44.72 45.45 3jwn s GLY 69 CO 0.02 0.24 1.76 0.14 0.00 0.00 0.00 173.10 175.26 3jwn s VAL 70 N -2.39 3.49 0.52 1.40 1.01 -1.26 -4.84 120.40 118.34 3jwn s VAL 70 Ca 0.13 0.56 -0.14 0.00 0.00 0.00 0.00 61.98 62.53 3jwn s VAL 70 Cb 0.03 -3.50 -0.07 0.00 0.00 0.00 0.00 36.38 32.85 3jwn s VAL 70 CO -0.04 -0.20 0.96 0.00 0.00 0.00 0.00 175.10 175.81 3jwn s ALA 71 N 5.53 3.13 0.19 5.51 0.00 -1.26 -1.35 121.76 133.51 3jwn s ALA 71 Ca 0.78 0.03 -0.30 0.00 0.00 0.00 0.00 51.96 52.47 3jwn s ALA 71 Cb -0.29 -3.03 -0.08 0.00 0.00 0.00 0.00 23.12 19.72 3jwn s ALA 71 CO 0.32 -0.32 1.14 0.34 0.00 0.00 0.00 175.76 177.24 3jwn s ASP 72 N -3.40 7.19 0.46 0.00 2.15 0.11 -4.47 116.67 118.71 3jwn s ASP 72 Ca 0.56 2.17 0.21 0.00 0.43 0.00 0.00 52.55 55.92 3jwn s ASP 72 Cb -0.10 -2.61 1.12 0.00 -0.30 0.00 0.00 42.92 41.03 3jwn s ASP 72 CO 0.38 -0.27 1.97 0.77 -0.17 0.00 0.00 175.17 177.84 3jwn h SER 73 N 4.99 0.00 1.13 -0.34 4.64 -1.96 -2.56 113.55 119.46 3jwn h SER 73 Ca -0.45 0.00 -0.07 0.00 -0.47 0.00 0.00 61.79 60.80 3jwn h SER 73 Cb 1.21 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.29 3jwn h SER 73 CO 0.72 0.21 -0.91 0.45 -0.87 0.00 0.00 176.83 176.44 3jwn h HIS 74 N 0.00 0.00 -1.78 4.77 3.86 -1.97 -3.44 115.15 116.59 3jwn h HIS 74 Ca -0.00 0.00 -0.14 0.00 -1.16 0.00 0.00 60.37 59.07 3jwn h HIS 74 Cb 0.45 0.00 -0.29 0.00 1.06 0.00 0.00 27.41 28.64 3jwn h HIS 74 CO 0.00 0.28 -0.47 1.21 0.86 0.00 0.00 177.93 179.80 3jwn s ASN 75 N -5.81 0.13 0.54 2.45 3.84 -0.97 -5.04 114.94 110.08 3jwn s ASN 75 Ca 0.01 0.16 0.35 0.00 0.21 0.00 0.00 52.86 53.58 3jwn s ASN 75 Cb 0.08 1.20 1.56 0.00 -0.55 0.00 0.00 41.25 43.54 3jwn s ASN 75 CO 0.77 -0.31 2.03 0.00 -2.79 0.00 0.00 177.10 176.80 3jwn h ALA 76 N 8.16 1.00 0.00 1.71 0.00 -1.84 -1.48 119.26 126.81 3jwn h ALA 76 Ca -0.18 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.73 3jwn h ALA 76 Cb 1.15 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.94 3jwn h ALA 76 CO 0.27 0.00 0.00 -0.91 0.00 0.00 0.00 179.25 178.61 3jwn h ASN 77 N 0.00 0.00 -3.07 0.00 -0.26 -1.89 -3.42 115.58 106.94 3jwn h ASN 77 Ca 0.00 0.00 -0.60 0.00 -0.56 0.00 0.00 56.30 55.14 3jwn h ASN 77 Cb 0.36 0.00 -0.05 0.00 -1.06 0.00 0.00 38.32 37.57 3jwn h ASN 77 CO 0.00 0.00 -0.17 -0.76 -1.06 0.00 0.00 177.43 175.44 3jwn s LEU 78 N -5.29 4.48 0.05 1.61 1.43 -0.56 -4.03 118.68 116.37 3jwn s LEU 78 Ca 0.07 1.02 -0.30 0.00 -1.03 0.00 0.00 54.13 53.89 3jwn s LEU 78 Cb 0.09 -2.65 -0.04 0.00 0.03 0.00 0.00 46.19 43.61 3jwn s LEU 78 CO 0.59 0.31 1.05 -0.22 0.23 0.00 0.00 176.35 178.30 3jwn s LEU 79 N -1.03 4.40 0.36 1.79 2.96 0.27 0.09 118.68 127.51 3jwn s LEU 79 Ca 0.25 1.82 -0.23 0.00 -0.22 0.00 0.00 54.13 55.75 3jwn s LEU 79 Cb -0.17 -3.58 -0.10 0.00 0.50 0.00 0.00 46.19 42.84 3jwn s LEU 79 CO 0.14 -0.30 0.92 0.00 -1.32 0.00 0.00 176.35 175.80 3jwn s ALA 80 N 0.80 3.16 0.23 5.97 0.00 -0.46 -1.00 121.76 130.46 3jwn s ALA 80 Ca 0.53 0.43 -0.22 0.00 0.00 0.00 0.00 51.96 52.69 3jwn s ALA 80 Cb -0.24 -3.13 -0.09 0.00 0.00 0.00 0.00 23.12 19.66 3jwn s ALA 80 CO 0.29 0.17 0.79 -0.51 0.00 0.00 0.00 175.76 176.50 3jwn s LEU 81 N -2.56 4.40 -0.18 0.00 1.43 -1.26 -4.70 118.68 115.80 3jwn s LEU 81 Ca 0.55 1.57 -0.30 0.00 -1.03 0.00 0.00 54.13 54.92 3jwn s LEU 81 Cb -0.14 -3.63 -0.07 0.00 0.03 0.00 0.00 46.19 42.38 3jwn s LEU 81 CO 0.19 0.05 2.14 -0.62 0.23 0.00 0.00 176.35 178.33 3jwn n GLU 82 N 0.87 2.02 -2.21 1.70 1.02 -0.04 -4.87 120.64 119.13 3jwn n GLU 82 Ca -0.02 0.62 -0.37 0.00 -0.02 0.00 0.00 57.16 57.37 3jwn n GLU 82 Cb 0.50 -3.02 -0.03 0.00 -0.02 0.00 0.00 31.44 28.87 3jwn n GLU 82 CO 0.00 0.00 0.00 1.21 1.18 0.00 0.00 177.13 179.52 3jwn s ASN 83 N 7.03 5.56 0.37 1.62 3.84 -1.26 -4.75 114.94 127.36 3jwn s ASN 83 Ca 0.99 -0.15 0.07 0.00 0.21 0.00 0.00 52.86 53.98 3jwn s ASN 83 Cb -0.47 -2.54 -0.02 0.00 -0.55 0.00 0.00 41.25 37.66 3jwn s ASN 83 CO 0.40 -2.24 0.24 0.35 -2.79 0.00 0.00 177.10 173.06 3jwn n THR 84 N 7.09 0.00 -0.10 -5.21 -2.24 -1.26 -5.06 114.28 107.49 3jwn n THR 84 Ca 0.20 -2.48 -0.10 0.00 -2.27 0.00 0.00 64.05 59.40 3jwn n THR 84 Cb 0.50 1.11 -0.03 0.00 -2.10 0.00 0.00 70.33 69.81 3jwn n THR 84 CO 0.00 0.00 0.00 1.62 -0.57 0.00 0.00 175.07 176.12 3jwn h VAL 85 N 1.95 1.23 -0.02 2.28 3.04 -2.03 -3.12 116.25 119.57 3jwn h VAL 85 Ca -0.27 -0.81 0.00 0.00 -1.01 0.00 0.00 66.70 64.61 3jwn h VAL 85 Cb 1.24 1.17 0.00 0.00 -2.01 0.00 0.00 31.29 31.68 3jwn h VAL 85 CO 0.41 0.26 0.00 -1.20 -1.01 0.00 0.00 177.57 176.04 3jwn n SER 86 N -4.62 1.19 -4.87 3.17 7.64 -1.26 -4.94 113.62 109.94 3jwn n SER 86 Ca -0.02 -1.42 -0.31 0.00 1.01 0.00 0.00 58.87 58.13 3jwn n SER 86 Cb 0.21 -0.01 -0.04 0.00 -1.01 0.00 0.00 64.21 63.36 3jwn n SER 86 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3jwn s ALA 87 N -1.99 3.36 0.16 -0.43 0.00 -1.18 -1.77 121.76 119.92 3jwn s ALA 87 Ca 0.39 -0.15 -0.30 0.00 0.00 0.00 0.00 51.96 51.90 3jwn s ALA 87 Cb 0.21 -2.69 -0.08 0.00 0.00 0.00 0.00 23.12 20.56 3jwn s ALA 87 CO 0.33 0.14 1.25 0.00 0.00 0.00 0.00 175.76 177.48 3jwn s ALA 88 N -2.21 3.47 0.30 0.00 0.00 -0.34 -4.61 121.76 118.36 3jwn s ALA 88 Ca 0.52 0.99 0.08 0.00 0.00 0.00 0.00 51.96 53.54 3jwn s ALA 88 Cb -0.10 -3.45 -0.04 0.00 0.00 0.00 0.00 23.12 19.53 3jwn s ALA 88 CO 0.26 -0.45 0.18 0.00 0.00 0.00 0.00 175.76 175.76 3jwn s ALA 89 N 0.29 3.58 -0.23 0.00 0.00 -0.95 -4.71 121.76 119.75 3jwn s ALA 89 Ca 0.56 -1.63 0.00 0.00 0.00 0.00 0.00 51.96 50.89 3jwn s ALA 89 Cb -0.33 -1.04 0.00 0.00 0.00 0.00 0.00 23.12 21.74 3jwn s ALA 89 CO 0.35 0.12 0.00 0.41 0.00 0.00 0.00 175.76 176.64 3jwn n GLY 90 N -1.19 0.55 3.12 0.00 0.00 -1.26 -2.42 105.19 103.99 3jwn n GLY 90 Ca -0.05 -0.98 -0.08 0.00 0.00 0.00 0.00 46.02 44.91 3jwn n GLY 90 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3jwn s LEU 91 N -0.49 2.38 0.06 0.99 1.43 -1.26 -1.29 118.68 120.50 3jwn s LEU 91 Ca 0.00 -1.04 -0.12 0.00 -1.03 0.00 0.00 54.13 51.94 3jwn s LEU 91 Cb 0.00 0.14 0.02 0.00 0.03 0.00 0.00 46.19 46.38 3jwn s LEU 91 CO 0.00 -0.59 0.28 -0.83 0.23 0.00 0.00 176.35 175.44 3jwn s GLY 92 N -2.98 -0.08 -0.14 -3.19 0.00 -0.74 -4.46 107.32 95.74 3jwn s GLY 92 Ca 0.11 -0.16 -0.16 0.00 0.00 0.00 0.00 44.72 44.52 3jwn s GLY 92 CO -0.07 -0.37 0.37 -0.42 0.00 0.00 0.00 173.10 172.62 3jwn s ILE 93 N -2.95 5.25 -0.14 0.90 1.01 -0.17 -1.09 121.20 124.01 3jwn s ILE 93 Ca -0.02 0.73 -0.04 0.00 0.00 0.00 0.00 60.65 61.31 3jwn s ILE 93 Cb 0.01 -3.71 -0.03 0.00 0.01 0.00 0.00 42.46 38.73 3jwn s ILE 93 CO -0.06 0.36 0.02 -1.58 0.00 0.00 0.00 174.94 173.68 3jwn s GLN 94 N 0.52 3.54 -0.12 2.79 0.74 0.85 -0.57 119.66 127.41 3jwn s GLN 94 Ca 0.21 -0.41 -0.05 0.00 0.05 0.00 0.00 55.36 55.16 3jwn s GLN 94 Cb -0.14 -2.99 -0.04 0.00 1.10 0.00 0.00 33.01 30.95 3jwn s GLN 94 CO 0.07 0.43 0.06 -0.51 -0.55 0.00 0.00 175.29 174.78 3jwn s LEU 95 N -0.11 3.87 0.11 3.68 1.43 -1.26 -1.37 118.68 125.02 3jwn s LEU 95 Ca 0.05 0.22 0.06 0.00 -1.03 0.00 0.00 54.13 53.42 3jwn s LEU 95 Cb -0.12 -1.93 -0.04 0.00 0.03 0.00 0.00 46.19 44.13 3jwn s LEU 95 CO 0.02 0.33 -0.15 -0.76 0.23 0.00 0.00 176.35 176.02 3jwn s LEU 96 N -0.58 2.37 0.00 1.79 1.43 -0.12 -1.34 118.68 122.23 3jwn s LEU 96 Ca 0.11 -0.76 -0.06 0.00 -1.03 0.00 0.00 54.13 52.39 3jwn s LEU 96 Cb -0.12 -0.58 0.11 0.00 0.03 0.00 0.00 46.19 45.63 3jwn s LEU 96 CO 0.02 -0.11 0.66 -0.46 0.23 0.00 0.00 176.35 176.69 3jwn n ASN 97 N 0.72 0.31 -0.26 2.29 6.94 -0.66 -0.90 115.26 123.70 3jwn n ASN 97 Ca -0.17 -1.40 0.13 0.00 -0.02 0.00 0.00 54.58 53.13 3jwn n ASN 97 Cb 0.56 -0.48 0.41 0.00 -2.36 0.00 0.00 39.78 37.91 3jwn n ASN 97 CO 0.00 0.00 0.00 -0.08 -1.03 0.00 0.00 177.26 176.15 3jwn h GLU 98 N 0.00 0.61 -0.57 -3.83 4.81 -1.83 0.17 114.58 113.95 3jwn h GLU 98 Ca -0.21 -0.04 0.00 0.00 -0.13 0.00 0.00 59.36 58.98 3jwn h GLU 98 Cb 0.66 -0.14 0.00 0.00 0.63 0.00 0.00 28.75 29.90 3jwn h GLU 98 CO 0.18 0.40 0.00 1.04 -0.73 0.00 0.00 179.01 179.90 3jwn n GLN 99 N -4.56 2.25 -3.18 1.92 3.00 -1.26 -4.91 117.38 110.63 3jwn n GLN 99 Ca 0.18 -1.30 -0.23 0.00 -0.01 0.00 0.00 57.00 55.64 3jwn n GLN 99 Cb 0.52 -1.54 0.05 0.00 0.00 0.00 0.00 30.24 29.26 3jwn n GLN 99 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.06 178.10 3jwn n GLN 100 N 0.38 -5.77 -4.38 -1.09 6.02 0.60 -5.01 117.38 108.13 3jwn n GLN 100 Ca 0.12 0.88 -0.32 0.00 -0.01 0.00 0.00 57.00 57.66 3jwn n GLN 100 Cb 0.47 -5.77 -0.10 0.00 1.02 0.00 0.00 30.24 25.87 3jwn n GLN 100 CO 0.00 0.00 0.00 -0.80 -1.01 0.00 0.00 177.06 175.25 3jwn s ASN 101 N -2.89 4.85 -0.15 1.08 0.02 -1.26 -4.83 114.94 111.76 3jwn s ASN 101 Ca 0.38 -0.08 -0.34 0.00 -1.02 0.00 0.00 52.86 51.81 3jwn s ASN 101 Cb -0.17 -1.20 -0.11 0.00 0.02 0.00 0.00 41.25 39.79 3jwn s ASN 101 CO 0.47 0.29 1.98 1.67 0.02 0.00 0.00 177.10 181.53 3jwn n GLN 102 N 1.51 1.97 -2.79 -0.60 7.27 -1.26 -1.65 117.38 121.84 3jwn n GLN 102 Ca -0.15 0.68 -0.43 0.00 0.07 0.00 0.00 57.00 57.18 3jwn n GLN 102 Cb 0.53 -2.69 -0.04 0.00 2.41 0.00 0.00 30.24 30.45 3jwn n GLN 102 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 3jwn s ILE 103 N 5.15 4.56 0.11 1.69 1.01 -0.45 -4.89 121.20 128.38 3jwn s ILE 103 Ca 0.97 1.23 -0.31 0.00 0.00 0.00 0.00 60.65 62.54 3jwn s ILE 103 Cb -0.68 -4.35 -0.07 0.00 0.01 0.00 0.00 42.46 37.38 3jwn s ILE 103 CO 0.49 -0.55 1.25 -2.16 0.00 0.00 0.00 174.94 173.98 3jwn s PRO 104 N 3.52 4.41 0.37 2.79 0.04 -1.26 -4.58 135.00 140.29 3jwn s PRO 104 Ca 0.39 1.89 -0.26 0.00 0.04 0.00 0.00 61.00 63.06 3jwn s PRO 104 Cb -0.12 -3.29 -0.09 0.00 0.04 0.00 0.00 34.50 31.04 3jwn s PRO 104 CO 0.19 -0.27 1.11 -1.17 0.04 0.00 0.00 177.00 176.90 3jwn s LEU 105 N 0.74 4.27 -1.56 -3.56 2.96 -1.26 -3.48 118.68 116.79 3jwn s LEU 105 Ca 0.59 2.22 -0.00 0.00 -0.22 0.00 0.00 54.13 56.71 3jwn s LEU 105 Cb -0.32 -3.98 0.00 0.00 0.50 0.00 0.00 46.19 42.39 3jwn s LEU 105 CO 0.31 -0.48 0.04 0.59 -1.32 0.00 0.00 176.35 175.50 3jwn n ASN 106 N 0.31 -5.34 -4.27 3.68 3.02 0.23 -4.86 115.26 108.03 3jwn n ASN 106 Ca 0.03 0.02 -0.29 0.00 -0.03 0.00 0.00 54.58 54.31 3jwn n ASN 106 Cb 0.47 -4.45 0.19 0.00 -0.61 0.00 0.00 39.78 35.38 3jwn n ASN 106 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3jwn s ALA 107 N -2.93 1.19 0.36 5.41 0.00 -1.23 -5.08 121.76 119.48 3jwn s ALA 107 Ca 0.02 -0.77 0.04 0.00 0.00 0.00 0.00 51.96 51.25 3jwn s ALA 107 Cb -0.01 -2.95 -0.01 0.00 0.00 0.00 0.00 23.12 20.15 3jwn s ALA 107 CO 0.03 -2.96 0.52 -1.25 0.00 0.00 0.00 175.76 172.10 3jwn s PRO 108 N -5.36 3.17 0.28 0.00 0.04 -1.26 -4.98 135.00 126.89 3jwn s PRO 108 Ca 0.69 -0.77 0.02 0.00 0.04 0.00 0.00 61.00 60.97 3jwn s PRO 108 Cb -0.12 -2.74 0.65 0.00 0.04 0.00 0.00 34.50 32.33 3jwn s PRO 108 CO 0.55 0.01 1.74 0.77 0.04 0.00 0.00 177.00 180.12 3jwn h SER 109 N 0.77 0.51 -0.94 6.66 0.02 -1.98 -1.86 113.55 116.72 3jwn h SER 109 Ca -0.47 0.12 0.05 0.00 -0.84 0.00 0.00 61.79 60.64 3jwn h SER 109 Cb 1.25 0.04 -0.06 0.00 0.14 0.00 0.00 62.40 63.77 3jwn h SER 109 CO 0.56 0.15 0.60 0.77 -1.14 0.00 0.00 176.83 177.77 3jwn h SER 110 N 0.57 0.99 0.47 3.07 4.64 -2.03 -2.42 113.55 118.83 3jwn h SER 110 Ca 0.52 0.00 -0.05 0.00 -0.47 0.00 0.00 61.79 61.80 3jwn h SER 110 Cb 0.86 -0.21 -0.01 0.00 -0.31 0.00 0.00 62.40 62.73 3jwn h SER 110 CO -0.43 0.66 -0.22 0.00 -0.87 0.00 0.00 176.83 175.98 3jwn h ALA 111 N 1.40 1.28 -2.45 5.18 0.00 -1.74 -3.44 119.26 119.49 3jwn h ALA 111 Ca 0.39 -0.20 -0.46 0.00 0.00 0.00 0.00 54.91 54.64 3jwn h ALA 111 Cb 0.07 -0.03 0.10 0.00 0.00 0.00 0.00 17.79 17.92 3jwn h ALA 111 CO -0.14 0.27 0.35 -0.51 0.00 0.00 0.00 179.25 179.22 3jwn s LEU 112 N -7.50 2.62 0.18 0.00 1.43 -0.91 -4.98 118.68 109.53 3jwn s LEU 112 Ca -0.02 0.62 0.10 0.00 -1.03 0.00 0.00 54.13 53.80 3jwn s LEU 112 Cb 0.13 -3.11 -0.04 0.00 0.03 0.00 0.00 46.19 43.19 3jwn s LEU 112 CO 0.64 -1.89 -0.21 -0.44 0.23 0.00 0.00 176.35 174.68 3jwn s SER 113 N -4.59 3.12 0.75 2.29 0.01 -1.26 -5.03 113.70 108.98 3jwn s SER 113 Ca 0.63 -0.87 -0.11 0.00 1.31 0.00 0.00 55.95 56.90 3jwn s SER 113 Cb -0.10 -0.21 0.04 0.00 0.21 0.00 0.00 66.02 65.95 3jwn s SER 113 CO 0.48 0.05 1.09 0.26 0.41 0.00 0.00 173.24 175.54 3jwn s TRP 114 N -1.84 3.07 -0.16 2.43 0.52 -1.26 -4.55 118.94 117.14 3jwn s TRP 114 Ca 0.19 1.13 -0.04 0.00 0.02 0.00 0.00 56.10 57.39 3jwn s TRP 114 Cb -0.07 -3.08 0.06 0.00 -1.15 0.00 0.00 33.47 29.23 3jwn s TRP 114 CO 0.09 -1.48 0.07 0.99 0.02 0.00 0.00 176.95 176.64 3jwn s THR 115 N -3.23 0.08 0.13 2.01 2.01 -0.42 -4.92 115.64 111.30 3jwn s THR 115 Ca 0.59 -0.21 -0.33 0.00 0.31 0.00 0.00 61.69 62.06 3jwn s THR 115 Cb -0.13 -0.65 -0.12 0.00 0.01 0.00 0.00 72.50 71.60 3jwn s THR 115 CO 0.53 -0.21 1.71 0.41 -0.69 0.00 0.00 174.62 176.38 3jwn n THR 116 N 5.22 0.17 -3.89 -0.82 -1.04 -1.26 -2.20 114.28 110.45 3jwn n THR 116 Ca -0.07 -0.03 -0.23 0.00 -2.04 0.00 0.00 64.05 61.68 3jwn n THR 116 Cb 0.49 -1.81 -0.06 0.00 -1.82 0.00 0.00 70.33 67.13 3jwn n THR 116 CO 0.00 0.00 0.00 -0.76 -0.64 0.00 0.00 175.07 173.67 3jwn s LEU 117 N 1.82 3.24 -0.29 -4.42 1.43 -0.22 -4.95 118.68 115.30 3jwn s LEU 117 Ca 0.81 -0.94 -0.07 0.00 -1.03 0.00 0.00 54.13 52.90 3jwn s LEU 117 Cb -0.60 -1.70 0.00 0.00 0.03 0.00 0.00 46.19 43.92 3jwn s LEU 117 CO 0.39 -0.59 0.07 -0.89 0.23 0.00 0.00 176.35 175.56 3jwn s THR 118 N -2.54 4.00 0.20 5.49 2.01 -1.26 -4.74 115.64 118.80 3jwn s THR 118 Ca 0.44 -0.60 -0.33 0.00 0.31 0.00 0.00 61.69 61.51 3jwn s THR 118 Cb 0.01 -3.02 -0.13 0.00 0.01 0.00 0.00 72.50 69.36 3jwn s THR 118 CO 0.25 0.13 1.52 -2.65 -0.69 0.00 0.00 174.62 173.19 3jwn n PRO 119 N 4.88 2.18 0.00 4.92 -0.02 -1.26 -3.15 135.00 142.54 3jwn n PRO 119 Ca -0.15 0.78 0.00 0.00 -2.02 0.00 0.00 63.50 62.11 3jwn n PRO 119 Cb 0.49 -2.52 0.00 0.00 -0.02 0.00 0.00 33.50 31.45 3jwn n PRO 119 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3jwn n GLY 120 N 2.88 1.78 3.88 -1.23 0.00 -0.64 -4.91 105.19 106.95 3jwn n GLY 120 Ca 0.14 -0.13 -0.30 0.00 0.00 0.00 0.00 46.02 45.74 3jwn n GLY 120 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3jwn s LYS 121 N 0.00 3.76 0.64 1.61 -0.14 -1.19 -4.46 119.74 119.96 3jwn s LYS 121 Ca 0.00 0.47 -0.17 0.00 -1.36 0.00 0.00 55.97 54.91 3jwn s LYS 121 Cb 0.00 -2.37 -0.01 0.00 -1.68 0.00 0.00 37.83 33.77 3jwn s LYS 121 CO 0.00 -0.07 1.18 -2.14 -0.76 0.00 0.00 175.35 173.56 3jwn s PRO 122 N -3.98 2.72 0.06 -1.68 0.02 -1.26 -4.50 135.00 126.38 3jwn s PRO 122 Ca 0.51 1.70 0.05 0.00 0.02 0.00 0.00 61.00 63.28 3jwn s PRO 122 Cb -0.10 -1.91 -0.03 0.00 0.02 0.00 0.00 34.50 32.48 3jwn s PRO 122 CO 0.33 -1.38 -0.14 -0.80 -0.33 0.00 0.00 177.00 174.69 3jwn s ASN 123 N -1.94 1.63 -0.17 2.53 0.01 -0.68 -4.92 114.94 111.40 3jwn s ASN 123 Ca 0.74 -0.54 0.01 0.00 -0.71 0.00 0.00 52.86 52.36 3jwn s ASN 123 Cb -0.28 -0.07 0.02 0.00 0.41 0.00 0.00 41.25 41.34 3jwn s ASN 123 CO 0.38 -0.04 -0.18 -0.89 -1.51 0.00 0.00 177.10 174.87 3jwn s THR 124 N -1.09 1.88 -0.20 1.60 2.01 -1.26 -0.64 115.64 117.94 3jwn s THR 124 Ca -0.01 -0.83 -0.13 0.00 0.31 0.00 0.00 61.69 61.02 3jwn s THR 124 Cb -0.09 -1.72 -0.04 0.00 0.01 0.00 0.00 72.50 70.65 3jwn s THR 124 CO 0.02 0.50 0.29 -0.76 -0.69 0.00 0.00 174.62 173.98 3jwn s LEU 125 N 1.36 4.17 -0.13 4.42 1.43 -0.09 -4.97 118.68 124.86 3jwn s LEU 125 Ca 0.05 0.37 -0.04 0.00 -1.03 0.00 0.00 54.13 53.48 3jwn s LEU 125 Cb -0.13 -2.33 -0.03 0.00 0.03 0.00 0.00 46.19 43.72 3jwn s LEU 125 CO -0.12 0.02 0.02 0.20 0.23 0.00 0.00 176.35 176.70 3jwn s ASN 126 N 0.88 5.29 0.25 2.29 0.01 -1.26 -1.26 114.94 121.14 3jwn s ASN 126 Ca 0.14 0.07 0.05 0.00 -0.71 0.00 0.00 52.86 52.41 3jwn s ASN 126 Cb -0.14 -1.72 -0.02 0.00 0.41 0.00 0.00 41.25 39.79 3jwn s ASN 126 CO 0.05 0.27 0.17 0.49 -1.51 0.00 0.00 177.10 176.57 3jwn n PHE 127 N 2.88 -0.33 -3.95 2.20 3.72 -0.21 -2.55 117.46 119.22 3jwn n PHE 127 Ca -0.18 -1.93 -0.09 0.00 -0.05 0.00 0.00 57.45 55.20 3jwn n PHE 127 Cb 0.53 0.13 -0.10 0.00 -0.94 0.00 0.00 39.48 39.11 3jwn n PHE 127 CO 0.00 0.00 0.00 0.71 -0.05 0.00 0.00 176.76 177.42 3jwn s TYR 128 N -2.84 0.24 0.10 1.38 2.02 -0.08 -2.60 117.35 115.56 3jwn s TYR 128 Ca 0.23 -0.57 0.07 0.00 -0.37 0.00 0.00 57.07 56.43 3jwn s TYR 128 Cb 0.01 -0.17 -0.03 0.00 -0.40 0.00 0.00 41.96 41.36 3jwn s TYR 128 CO 0.17 -0.35 -0.17 0.00 -1.57 0.00 0.00 175.55 173.63 3jwn s ALA 129 N -2.65 1.53 0.27 3.71 0.00 0.33 -0.94 121.76 124.02 3jwn s ALA 129 Ca -0.05 -1.19 -0.21 0.00 0.00 0.00 0.00 51.96 50.52 3jwn s ALA 129 Cb -0.01 -0.15 0.05 0.00 0.00 0.00 0.00 23.12 23.00 3jwn s ALA 129 CO -0.05 0.23 0.83 -0.98 0.00 0.00 0.00 175.76 175.79 3jwn s ARG 130 N -2.08 1.73 -0.03 0.00 1.70 -0.47 -0.68 118.95 119.12 3jwn s ARG 130 Ca 0.05 -1.03 -0.02 0.00 -0.47 0.00 0.00 55.73 54.26 3jwn s ARG 130 Cb -0.09 0.54 -0.04 0.00 -0.57 0.00 0.00 34.95 34.80 3jwn s ARG 130 CO 0.03 -0.80 0.11 -0.51 -1.08 0.00 0.00 175.30 173.05 3jwn s LEU 131 N -3.02 4.07 -0.02 -1.89 1.43 -1.26 -0.10 118.68 117.89 3jwn s LEU 131 Ca 0.14 0.25 0.03 0.00 -1.03 0.00 0.00 54.13 53.51 3jwn s LEU 131 Cb -0.04 -2.29 0.00 0.00 0.03 0.00 0.00 46.19 43.89 3jwn s LEU 131 CO 0.07 0.30 -0.10 -0.32 0.23 0.00 0.00 176.35 176.53 3jwn s MET 132 N -1.60 0.98 0.05 1.70 1.75 -0.25 -1.85 119.30 120.08 3jwn s MET 132 Ca 0.22 -0.34 -0.30 0.00 -1.25 0.00 0.00 55.69 54.02 3jwn s MET 132 Cb -0.12 -0.92 -0.05 0.00 2.84 0.00 0.00 34.83 36.58 3jwn s MET 132 CO 0.13 0.15 1.07 0.00 -0.65 0.00 0.00 175.02 175.71 3jwn s ALA 133 N 0.09 3.27 -0.14 4.11 0.00 -0.72 -1.79 121.76 126.58 3jwn s ALA 133 Ca -0.02 0.69 0.13 0.00 0.00 0.00 0.00 51.96 52.76 3jwn s ALA 133 Cb -0.08 -3.38 -0.18 0.00 0.00 0.00 0.00 23.12 19.48 3jwn s ALA 133 CO 0.00 -0.29 0.06 0.25 0.00 0.00 0.00 175.76 175.79 3jwn n THR 134 N 3.68 0.95 -4.23 0.00 -2.24 -0.41 -0.84 114.28 111.19 3jwn n THR 134 Ca 0.07 -0.61 -0.17 0.00 -2.27 0.00 0.00 64.05 61.07 3jwn n THR 134 Cb 0.49 -0.58 -0.11 0.00 -2.10 0.00 0.00 70.33 68.03 3jwn n THR 134 CO 0.00 0.00 0.00 -1.10 -0.57 0.00 0.00 175.07 173.40 3jwn s GLN 135 N -2.39 0.98 -0.04 -0.78 -0.21 -1.13 -4.91 119.66 111.19 3jwn s GLN 135 Ca -0.07 -1.23 0.01 0.00 0.02 0.00 0.00 55.36 54.10 3jwn s GLN 135 Cb 0.05 -0.81 0.02 0.00 1.00 0.00 0.00 33.01 33.26 3jwn s GLN 135 CO 0.60 0.15 -0.06 0.08 -2.12 0.00 0.00 175.29 173.94 3jwn s VAL 136 N -2.24 0.62 0.40 1.09 1.01 -1.26 -3.79 120.40 116.23 3jwn s VAL 136 Ca 0.08 -0.21 -0.20 0.00 0.00 0.00 0.00 61.98 61.66 3jwn s VAL 136 Cb -0.04 -0.61 -0.10 0.00 0.00 0.00 0.00 36.38 35.62 3jwn s VAL 136 CO 0.02 0.23 0.90 -2.16 0.00 0.00 0.00 175.10 174.09 3jwn s PRO 137 N 0.66 4.20 0.68 2.72 0.04 -1.26 -5.08 135.00 136.96 3jwn s PRO 137 Ca -0.10 1.02 -0.15 0.00 0.04 0.00 0.00 61.00 61.81 3jwn s PRO 137 Cb -0.13 -2.29 0.01 0.00 0.04 0.00 0.00 34.50 32.14 3jwn s PRO 137 CO 0.01 0.04 1.14 0.08 0.04 0.00 0.00 177.00 178.31 3jwn s VAL 138 N -2.09 2.91 -0.08 -0.36 1.01 -1.25 -4.94 120.40 115.60 3jwn s VAL 138 Ca 0.59 0.44 0.03 0.00 0.00 0.00 0.00 61.98 63.04 3jwn s VAL 138 Cb -0.10 -2.98 -0.02 0.00 0.00 0.00 0.00 36.38 33.29 3jwn s VAL 138 CO 0.15 -0.25 -0.17 0.42 0.00 0.00 0.00 175.10 175.25 3jwn s THR 139 N -2.18 2.74 0.45 3.92 -4.23 -1.01 -5.02 115.64 110.30 3jwn s THR 139 Ca 0.70 -0.81 -0.14 0.00 -1.18 0.00 0.00 61.69 60.26 3jwn s THR 139 Cb -0.24 -2.08 -0.07 0.00 1.34 0.00 0.00 72.50 71.45 3jwn s THR 139 CO 0.42 0.56 0.87 0.00 -0.54 0.00 0.00 174.62 175.93 3jwn s ALA 140 N -0.16 3.22 0.00 3.99 0.00 -1.26 -2.24 121.76 125.30 3jwn s ALA 140 Ca -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 51.96 51.94 3jwn s ALA 140 Cb -0.14 -2.90 0.00 0.00 0.00 0.00 0.00 23.12 20.08 3jwn s ALA 140 CO 0.03 -0.09 0.00 0.41 0.00 0.00 0.00 175.76 176.11 3jwn n GLY 141 N -1.37 -0.80 3.77 0.00 0.00 -1.26 -4.40 105.19 101.13 3jwn n GLY 141 Ca 0.04 -1.07 -0.37 0.00 0.00 0.00 0.00 46.02 44.63 3jwn n GLY 141 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3jwn s HIS 142 N -3.00 2.77 -0.26 1.61 3.76 -0.73 -4.32 115.29 115.12 3jwn s HIS 142 Ca 0.00 1.52 -0.04 0.00 -0.15 0.00 0.00 55.06 56.39 3jwn s HIS 142 Cb 0.00 -3.42 0.02 0.00 1.11 0.00 0.00 32.58 30.29 3jwn s HIS 142 CO 0.00 -1.69 -0.01 0.42 -0.85 0.00 0.00 174.74 172.61 3jwn s ILE 143 N -1.54 3.28 -0.07 0.60 1.01 -1.26 -1.20 121.20 122.01 3jwn s ILE 143 Ca 0.66 -0.89 -0.02 0.00 0.00 0.00 0.00 60.65 60.40 3jwn s ILE 143 Cb -0.29 -2.67 0.03 0.00 0.01 0.00 0.00 42.46 39.54 3jwn s ILE 143 CO 0.35 0.16 0.04 0.20 0.00 0.00 0.00 174.94 175.69 3jwn s ASN 144 N 1.39 1.52 -0.03 3.58 0.02 -1.26 -5.05 114.94 115.10 3jwn s ASN 144 Ca 0.01 -0.09 -0.17 0.00 -1.02 0.00 0.00 52.86 51.59 3jwn s ASN 144 Cb -0.17 -0.29 0.03 0.00 0.02 0.00 0.00 41.25 40.84 3jwn s ASN 144 CO -0.02 -0.24 0.36 0.00 0.02 0.00 0.00 177.10 177.22 3jwn s ALA 145 N 2.07 -0.92 0.15 0.60 0.00 -1.26 -0.86 121.76 121.54 3jwn s ALA 145 Ca 0.04 0.52 0.08 0.00 0.00 0.00 0.00 51.96 52.60 3jwn s ALA 145 Cb -0.13 -0.00 -0.04 0.00 0.00 0.00 0.00 23.12 22.95 3jwn s ALA 145 CO -0.05 -0.27 -0.17 0.95 0.00 0.00 0.00 175.76 176.23 3jwn s THR 146 N -1.16 1.65 -0.07 0.00 -4.23 -1.26 -5.08 115.64 105.49 3jwn s THR 146 Ca -0.12 -1.85 -0.14 0.00 -1.18 0.00 0.00 61.69 58.40 3jwn s THR 146 Cb -0.04 -1.74 0.03 0.00 1.34 0.00 0.00 72.50 72.08 3jwn s THR 146 CO 0.05 -0.35 0.33 0.00 -0.54 0.00 0.00 174.62 174.11 3jwn s ALA 147 N -2.09 -0.83 0.21 3.99 0.00 -1.26 -4.62 121.76 117.17 3jwn s ALA 147 Ca 0.13 0.63 -0.01 0.00 0.00 0.00 0.00 51.96 52.72 3jwn s ALA 147 Cb -0.05 -0.21 -0.04 0.00 0.00 0.00 0.00 23.12 22.81 3jwn s ALA 147 CO 0.05 -0.22 0.41 0.99 0.00 0.00 0.00 175.76 176.99 3jwn s THR 148 N -0.65 5.19 0.03 0.00 2.01 0.10 -4.90 115.64 117.42 3jwn s THR 148 Ca -0.07 -0.37 0.04 0.00 0.31 0.00 0.00 61.69 61.60 3jwn s THR 148 Cb -0.04 -3.74 -0.02 0.00 0.01 0.00 0.00 72.50 68.71 3jwn s THR 148 CO 0.03 -0.21 -0.11 0.72 -0.69 0.00 0.00 174.62 174.36 3jwn s PHE 149 N -1.91 0.98 0.01 4.92 -0.12 -1.26 0.29 117.98 120.90 3jwn s PHE 149 Ca 0.39 -0.34 0.07 0.00 -0.05 0.00 0.00 56.93 57.00 3jwn s PHE 149 Cb -0.11 -0.59 -0.02 0.00 -0.63 0.00 0.00 43.02 41.67 3jwn s PHE 149 CO 0.29 0.00 -0.20 0.99 -0.05 0.00 0.00 175.22 176.25 3jwn s THR 150 N -0.82 1.63 -0.20 -4.49 2.01 -0.65 -4.99 115.64 108.13 3jwn s THR 150 Ca -0.01 -1.01 -0.04 0.00 0.31 0.00 0.00 61.69 60.94 3jwn s THR 150 Cb -0.07 -1.38 -0.02 0.00 0.01 0.00 0.00 72.50 71.04 3jwn s THR 150 CO 0.01 0.35 -0.03 -0.76 -0.69 0.00 0.00 174.62 173.49 3jwn s LEU 151 N -0.78 3.06 -0.27 4.42 1.02 -1.26 -2.35 118.68 122.52 3jwn s LEU 151 Ca 0.08 -0.28 -0.04 0.00 0.02 0.00 0.00 54.13 53.91 3jwn s LEU 151 Cb -0.08 -1.77 0.02 0.00 0.02 0.00 0.00 46.19 44.38 3jwn s LEU 151 CO 0.00 0.05 -0.01 -0.70 0.02 0.00 0.00 176.35 175.71 3jwn s GLU 152 N 1.08 2.91 0.14 1.70 2.12 -0.19 -4.96 118.70 121.51 3jwn s GLU 152 Ca 0.02 -0.95 -0.14 0.00 0.36 0.00 0.00 54.97 54.26 3jwn s GLU 152 Cb -0.15 -3.14 -0.07 0.00 0.26 0.00 0.00 34.13 31.04 3jwn s GLU 152 CO 0.00 -0.43 0.54 0.71 -0.54 0.00 0.00 175.26 175.55 3jwn s TYR 153 N 1.39 3.61 -2.00 5.30 1.51 -1.26 -0.07 117.35 125.83 3jwn s TYR 153 Ca 0.01 1.05 0.28 0.00 -1.01 0.00 0.00 57.07 57.40 3jwn s TYR 153 Cb -0.17 -2.36 1.70 0.00 -0.11 0.00 0.00 41.96 41.02 3jwn s TYR 153 CO -0.02 0.44 2.04 0.94 -1.11 0.00 0.00 175.55 177.84