#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1spr s ALA 2 N 0.00 -2.02 0.00 -1.58 0.00 -1.26 -4.92 121.76 111.98 1spr s ALA 2 Ca 0.00 1.48 0.00 0.00 0.00 0.00 0.00 51.96 53.44 1spr s ALA 2 Cb 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 23.12 23.07 1spr s ALA 2 CO 0.00 -0.60 0.00 -1.91 0.00 0.00 0.00 175.76 173.25 1spr n GLU 3 N -0.09 0.00 -0.30 0.00 4.07 -1.26 -4.92 120.64 118.15 1spr n GLU 3 Ca -0.02 0.00 -0.02 0.00 -0.06 0.00 0.00 57.16 57.07 1spr n GLU 3 Cb 0.59 0.00 0.04 0.00 -0.06 0.00 0.00 31.44 32.01 1spr n GLU 3 CO 0.00 0.00 0.00 0.93 -0.06 0.00 0.00 177.13 178.00 1spr h GLU 4 N 0.00 -0.06 -0.20 5.31 3.07 -2.04 -1.93 114.58 118.73 1spr h GLU 4 Ca 0.00 0.00 0.06 0.00 -0.50 0.00 0.00 59.36 58.92 1spr h GLU 4 Cb 0.00 0.01 -0.01 0.00 -0.84 0.00 0.00 28.75 27.92 1spr h GLU 4 CO 0.00 -0.04 0.38 0.11 -1.40 0.00 0.00 179.01 178.06 1spr h TRP 5 N -0.06 0.00 -3.58 4.33 5.08 -1.95 -3.42 115.95 116.35 1spr h TRP 5 Ca 0.32 0.00 -0.62 0.00 1.08 0.00 0.00 58.89 59.67 1spr h TRP 5 Cb 0.59 0.00 -0.12 0.00 -3.00 0.00 0.00 29.16 26.63 1spr h TRP 5 CO -0.74 0.00 0.40 -0.47 -1.28 0.00 0.00 178.44 176.35 1spr s TYR 6 N -4.37 3.04 -2.38 0.12 5.04 -0.73 -0.23 117.35 117.84 1spr s TYR 6 Ca -0.04 0.38 0.22 0.00 -2.44 0.00 0.00 57.07 55.20 1spr s TYR 6 Cb 0.12 -3.59 0.50 0.00 0.35 0.00 0.00 41.96 39.34 1spr s TYR 6 CO 0.42 -0.88 1.44 1.19 -1.34 0.00 0.00 175.55 176.37 1spr n PHE 7 N 6.64 0.51 -1.76 4.97 3.01 -0.54 -4.87 117.46 125.43 1spr n PHE 7 Ca 0.03 -0.26 0.00 0.00 1.01 0.00 0.00 57.45 58.24 1spr n PHE 7 Cb 0.48 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.95 1spr n PHE 7 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1spr n GLY 8 N 1.46 1.82 2.06 1.37 0.00 -1.26 -3.61 105.19 107.02 1spr n GLY 8 Ca 0.19 -0.32 -0.01 0.00 0.00 0.00 0.00 46.02 45.88 1spr n GLY 8 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1spr n LYS 9 N 13.58 0.23 -1.59 1.61 4.01 -1.26 -2.26 118.16 132.48 1spr n LYS 9 Ca 0.00 -0.05 -0.19 0.00 -0.51 0.00 0.00 58.31 57.55 1spr n LYS 9 Cb 0.00 -1.46 0.12 0.00 -0.51 0.00 0.00 35.03 33.18 1spr n LYS 9 CO 0.00 0.00 0.00 0.44 -1.11 0.00 0.00 177.40 176.73 1spr n ILE 10 N 2.21 0.00 -4.09 -0.18 -5.35 -1.24 -5.01 119.36 105.70 1spr n ILE 10 Ca 0.02 -0.85 -0.23 0.00 -0.27 0.00 0.00 62.75 61.42 1spr n ILE 10 Cb 0.11 -1.43 -0.04 0.00 -1.74 0.00 0.00 39.64 36.54 1spr n ILE 10 CO 0.00 0.00 0.00 0.42 -1.76 0.00 0.00 176.55 175.21 1spr s THR 11 N -2.74 4.57 0.44 7.28 -4.23 -1.26 -4.71 115.64 115.00 1spr s THR 11 Ca 0.51 -1.28 0.10 0.00 -1.18 0.00 0.00 61.69 59.84 1spr s THR 11 Cb -0.02 -3.45 0.27 0.00 1.34 0.00 0.00 72.50 70.64 1spr s THR 11 CO 0.35 -0.30 2.09 -0.09 -0.54 0.00 0.00 174.62 176.13 1spr h ARG 12 N 1.63 0.37 -0.07 3.99 2.43 -1.99 0.76 114.38 121.50 1spr h ARG 12 Ca -0.49 -0.02 -0.19 0.00 -0.81 0.00 0.00 59.98 58.47 1spr h ARG 12 Cb 1.23 -0.08 -0.00 0.00 -0.42 0.00 0.00 29.97 30.69 1spr h ARG 12 CO 0.61 0.25 -0.75 -0.09 -1.51 0.00 0.00 179.97 178.48 1spr h ARG 13 N 0.39 0.39 -0.16 0.20 9.65 -1.98 -1.52 114.38 121.35 1spr h ARG 13 Ca 0.11 -0.33 -0.13 0.00 -1.10 0.00 0.00 59.98 58.53 1spr h ARG 13 Cb -0.04 0.07 0.00 0.00 -1.39 0.00 0.00 29.97 28.62 1spr h ARG 13 CO -0.02 0.97 -0.39 0.93 2.80 0.00 0.00 179.97 184.26 1spr h GLU 14 N 0.26 0.55 -0.82 0.20 4.39 -1.50 -1.12 114.58 116.56 1spr h GLU 14 Ca -0.03 -0.38 -0.03 0.00 0.34 0.00 0.00 59.36 59.25 1spr h GLU 14 Cb 1.33 0.06 -0.04 0.00 -0.10 0.00 0.00 28.75 30.00 1spr h GLU 14 CO 0.13 1.00 0.39 0.66 -1.16 0.00 0.00 179.01 180.02 1spr h SER 15 N 0.20 1.08 -0.68 1.42 4.64 -0.99 -0.06 113.55 119.16 1spr h SER 15 Ca -0.00 -0.14 -0.05 0.00 -0.47 0.00 0.00 61.79 61.13 1spr h SER 15 Cb 1.00 -0.28 -0.03 0.00 -0.31 0.00 0.00 62.40 62.79 1spr h SER 15 CO 0.09 0.92 0.25 -0.08 -0.87 0.00 0.00 176.83 177.13 1spr h GLU 16 N 1.17 1.06 -0.74 4.77 4.81 -1.19 -0.17 114.58 124.29 1spr h GLU 16 Ca 0.28 -0.20 -0.04 0.00 -0.13 0.00 0.00 59.36 59.27 1spr h GLU 16 Cb 0.13 -0.17 -0.03 0.00 0.63 0.00 0.00 28.75 29.31 1spr h GLU 16 CO -0.03 0.88 0.30 -0.09 -0.73 0.00 0.00 179.01 179.34 1spr h ARG 17 N 1.03 1.10 -0.25 1.92 1.12 -0.19 -0.96 114.38 118.14 1spr h ARG 17 Ca 0.23 -0.20 -0.17 0.00 -1.11 0.00 0.00 59.98 58.73 1spr h ARG 17 Cb 0.25 -0.18 0.00 0.00 -0.01 0.00 0.00 29.97 30.03 1spr h ARG 17 CO -0.01 0.90 -0.52 -0.07 -3.11 0.00 0.00 179.97 177.15 1spr h LEU 18 N 1.06 0.90 -0.50 3.80 3.38 -0.68 -3.30 115.31 119.96 1spr h LEU 18 Ca 0.25 -0.55 -0.16 0.00 0.09 0.00 0.00 57.88 57.51 1spr h LEU 18 Cb 0.20 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.69 1spr h LEU 18 CO -0.02 1.28 -0.52 -0.07 0.09 0.00 0.00 178.44 179.20 1spr h LEU 19 N 0.55 0.69 -2.26 1.67 4.07 -0.81 -3.33 115.31 115.89 1spr h LEU 19 Ca 0.01 -0.36 0.00 0.00 0.08 0.00 0.00 57.88 57.61 1spr h LEU 19 Cb 1.13 -0.20 0.00 0.00 1.08 0.00 0.00 40.66 42.67 1spr h LEU 19 CO 0.12 1.08 0.00 0.18 -1.08 0.00 0.00 178.44 178.74 1spr n LEU 20 N -3.98 2.38 -4.70 1.67 4.77 -0.38 -4.82 117.00 111.93 1spr n LEU 20 Ca -0.03 -1.15 -0.38 0.00 -0.03 0.00 0.00 56.01 54.41 1spr n LEU 20 Cb 0.59 -0.43 -0.06 0.00 -2.33 0.00 0.00 43.42 41.19 1spr n LEU 20 CO 0.47 0.41 0.19 0.21 -1.33 0.00 0.00 177.39 177.35 1spr s ASN 21 N 1.19 6.65 0.45 -1.43 3.84 -1.25 -4.97 114.94 119.41 1spr s ASN 21 Ca 0.00 0.77 0.23 0.00 0.21 0.00 0.00 52.86 54.07 1spr s ASN 21 Cb 0.00 -2.29 1.22 0.00 -0.55 0.00 0.00 41.25 39.64 1spr s ASN 21 CO 0.00 -0.06 1.81 1.55 -2.79 0.00 0.00 177.10 177.62 1spr h PRO 22 N 6.95 0.27 0.00 0.43 0.13 -1.97 -1.20 132.00 136.62 1spr h PRO 22 Ca -0.39 -0.02 -0.00 0.00 -0.87 0.00 0.00 66.00 64.72 1spr h PRO 22 Cb 1.17 -0.06 -0.00 0.00 0.13 0.00 0.00 31.00 32.24 1spr h PRO 22 CO 0.75 0.18 -0.01 0.93 -0.23 0.00 0.00 178.00 179.62 1spr h GLU 23 N 0.28 0.00 -6.25 0.86 5.08 -1.96 -3.41 114.58 109.18 1spr h GLU 23 Ca 0.54 0.00 -0.56 0.00 -1.00 0.00 0.00 59.36 58.34 1spr h GLU 23 Cb 1.58 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.80 1spr h GLU 23 CO -0.18 0.01 1.08 -0.80 -1.00 0.00 0.00 179.01 178.11 1spr s ASN 24 N -6.30 6.57 1.16 1.42 0.01 -0.45 -5.05 114.94 112.29 1spr s ASN 24 Ca -0.05 1.82 -0.17 0.00 -0.71 0.00 0.00 52.86 53.76 1spr s ASN 24 Cb 0.15 -2.53 0.25 0.00 0.41 0.00 0.00 41.25 39.53 1spr s ASN 24 CO 0.57 -1.07 0.56 -2.65 -1.51 0.00 0.00 177.10 173.00 1spr n PRO 25 N 7.32 -3.23 -3.21 -0.60 -0.02 -1.26 -4.92 135.00 129.07 1spr n PRO 25 Ca 0.17 -0.96 -0.35 0.00 -2.02 0.00 0.00 63.50 60.35 1spr n PRO 25 Cb 0.44 -1.62 -0.06 0.00 -0.02 0.00 0.00 33.50 32.24 1spr n PRO 25 CO 0.00 0.00 0.00 0.50 1.98 0.00 0.00 175.50 177.98 1spr s ARG 26 N -4.04 4.08 0.00 -0.52 3.52 -1.26 -3.71 118.95 117.02 1spr s ARG 26 Ca 0.46 0.67 0.00 0.00 -0.13 0.00 0.00 55.73 56.72 1spr s ARG 26 Cb -0.08 -2.79 0.00 0.00 -1.56 0.00 0.00 34.95 30.52 1spr s ARG 26 CO 0.39 0.37 0.00 0.41 -0.81 0.00 0.00 175.30 175.66 1spr n GLY 27 N 0.47 0.49 3.77 8.12 0.00 0.56 -4.57 105.19 114.03 1spr n GLY 27 Ca -0.02 -0.37 -0.39 0.00 0.00 0.00 0.00 46.02 45.24 1spr n GLY 27 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1spr s THR 28 N -2.00 2.99 0.28 2.61 2.01 -1.24 -0.76 115.64 119.53 1spr s THR 28 Ca 0.00 0.86 -0.09 0.00 0.31 0.00 0.00 61.69 62.77 1spr s THR 28 Cb 0.00 -3.49 -0.00 0.00 0.01 0.00 0.00 72.50 69.02 1spr s THR 28 CO 0.00 0.10 0.47 0.72 -0.69 0.00 0.00 174.62 175.22 1spr s PHE 29 N -1.35 0.64 -0.09 4.92 -0.71 0.63 -0.52 117.98 121.50 1spr s PHE 29 Ca 0.56 -0.97 -0.22 0.00 -1.04 0.00 0.00 56.93 55.27 1spr s PHE 29 Cb -0.33 0.08 0.05 0.00 -1.21 0.00 0.00 43.02 41.61 1spr s PHE 29 CO 0.42 -1.05 0.52 -0.48 -1.34 0.00 0.00 175.22 173.29 1spr s LEU 30 N -3.10 -0.00 0.19 -1.99 0.05 -0.97 -0.43 118.68 112.43 1spr s LEU 30 Ca 0.26 0.65 -0.06 0.00 0.05 0.00 0.00 54.13 55.03 1spr s LEU 30 Cb -0.00 1.93 -0.06 0.00 -2.05 0.00 0.00 46.19 46.00 1spr s LEU 30 CO 0.13 -0.42 0.45 -0.69 -0.55 0.00 0.00 176.35 175.27 1spr s VAL 31 N -0.73 5.08 0.33 1.48 1.01 0.68 -1.46 120.40 126.77 1spr s VAL 31 Ca -0.08 0.16 -0.13 0.00 0.00 0.00 0.00 61.98 61.93 1spr s VAL 31 Cb -0.03 -3.64 0.02 0.00 0.00 0.00 0.00 36.38 32.74 1spr s VAL 31 CO 0.05 -0.04 0.65 0.00 0.00 0.00 0.00 175.10 175.75 1spr s ARG 32 N -2.83 1.93 0.22 2.72 1.70 -0.25 -1.46 118.95 120.98 1spr s ARG 32 Ca 0.43 -1.37 -0.06 0.00 -0.47 0.00 0.00 55.73 54.26 1spr s ARG 32 Cb -0.12 0.55 -0.06 0.00 -0.57 0.00 0.00 34.95 34.76 1spr s ARG 32 CO 0.24 -0.86 0.49 -1.21 -1.08 0.00 0.00 175.30 172.87 1spr s GLU 33 N -3.15 3.67 0.09 3.89 2.02 -0.96 -0.77 118.70 123.49 1spr s GLU 33 Ca 0.19 0.04 -0.30 0.00 0.02 0.00 0.00 54.97 54.92 1spr s GLU 33 Cb -0.03 -2.72 -0.06 0.00 0.10 0.00 0.00 34.13 31.42 1spr s GLU 33 CO 0.12 0.34 1.08 0.45 0.02 0.00 0.00 175.26 177.27 1spr s SER 34 N -2.68 7.27 0.22 -0.19 0.15 -1.16 -4.75 113.70 112.55 1spr s SER 34 Ca 0.44 1.92 0.25 0.00 0.70 0.00 0.00 55.95 59.26 1spr s SER 34 Cb -0.11 -2.59 0.58 0.00 -1.71 0.00 0.00 66.02 62.20 1spr s SER 34 CO 0.25 -0.29 1.60 -0.33 1.20 0.00 0.00 173.24 175.68 1spr h GLU 35 N 6.11 0.00 -0.30 5.44 5.08 -1.93 -3.37 114.58 125.60 1spr h GLU 35 Ca -0.42 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.94 1spr h GLU 35 Cb 1.21 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.46 1spr h GLU 35 CO 0.76 0.00 0.00 0.25 -1.00 0.00 0.00 179.01 179.02 1spr n THR 36 N -2.37 2.17 0.03 1.13 -2.24 -1.26 -4.86 114.28 106.88 1spr n THR 36 Ca 0.04 -1.74 0.00 0.00 -2.27 0.00 0.00 64.05 60.08 1spr n THR 36 Cb 0.45 -0.17 0.00 0.00 -2.10 0.00 0.00 70.33 68.52 1spr n THR 36 CO 0.00 0.00 0.00 0.41 -0.57 0.00 0.00 175.07 174.91 1spr n THR 37 N -0.29 0.07 -2.03 4.28 -1.04 -1.26 -5.14 114.28 108.88 1spr n THR 37 Ca 0.21 0.02 -0.00 0.00 -2.04 0.00 0.00 64.05 62.24 1spr n THR 37 Cb 0.86 -0.72 0.00 0.00 -1.82 0.00 0.00 70.33 68.65 1spr n THR 37 CO 0.00 0.00 0.00 0.29 -0.64 0.00 0.00 175.07 174.72 1spr n LYS 38 N -2.85 -1.53 0.00 -2.82 5.02 -1.26 -4.91 118.16 109.81 1spr n LYS 38 Ca 0.00 1.50 0.00 0.00 -2.02 0.00 0.00 58.31 57.79 1spr n LYS 38 Cb 0.08 -2.92 0.00 0.00 -0.02 0.00 0.00 35.03 32.17 1spr n LYS 38 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1spr n GLY 39 N 0.30 1.42 3.78 0.72 0.00 -1.26 -5.14 105.19 105.01 1spr n GLY 39 Ca 0.00 -0.05 -0.23 0.00 0.00 0.00 0.00 46.02 45.74 1spr n GLY 39 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1spr s ALA 40 N 0.00 3.68 0.26 4.61 0.00 -1.26 -4.68 121.76 124.37 1spr s ALA 40 Ca 0.00 -1.88 0.02 0.00 0.00 0.00 0.00 51.96 50.11 1spr s ALA 40 Cb 0.00 -0.77 0.02 0.00 0.00 0.00 0.00 23.12 22.37 1spr s ALA 40 CO 0.00 -0.07 0.20 0.66 0.00 0.00 0.00 175.76 176.55 1spr n TYR 41 N -1.28 -1.16 -3.70 0.00 4.01 -0.81 -2.99 117.16 111.23 1spr n TYR 41 Ca -0.01 -1.08 -0.11 0.00 -0.16 0.00 0.00 57.90 56.54 1spr n TYR 41 Cb 0.62 -0.21 -0.11 0.00 -0.31 0.00 0.00 39.34 39.33 1spr n TYR 41 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1spr s LEU 43 N 1.25 4.05 -0.14 0.00 2.96 -0.33 -1.09 118.68 125.37 1spr s LEU 43 Ca -0.08 0.05 -0.04 0.00 -0.22 0.00 0.00 54.13 53.84 1spr s LEU 43 Cb -0.08 -2.20 -0.03 0.00 0.50 0.00 0.00 46.19 44.38 1spr s LEU 43 CO -0.11 -0.09 -0.01 -0.44 -1.32 0.00 0.00 176.35 174.38 1spr s SER 44 N 1.73 5.09 -0.02 3.68 0.01 -0.54 0.02 113.70 123.67 1spr s SER 44 Ca 0.09 -0.02 0.01 0.00 1.31 0.00 0.00 55.95 57.35 1spr s SER 44 Cb -0.16 -1.74 0.01 0.00 0.21 0.00 0.00 66.02 64.33 1spr s SER 44 CO 0.11 0.22 -0.04 -0.69 0.41 0.00 0.00 173.24 173.25 1spr s VAL 45 N 0.06 0.37 0.21 3.43 1.01 0.03 -2.28 120.40 123.23 1spr s VAL 45 Ca 0.02 -0.14 -0.24 0.00 0.00 0.00 0.00 61.98 61.62 1spr s VAL 45 Cb -0.13 -0.36 -0.08 0.00 0.00 0.00 0.00 36.38 35.81 1spr s VAL 45 CO 0.02 0.14 0.80 -0.94 0.00 0.00 0.00 175.10 175.12 1spr s SER 46 N 0.28 7.30 0.02 3.32 1.04 0.33 -0.57 113.70 125.42 1spr s SER 46 Ca -0.03 1.63 0.01 0.00 0.48 0.00 0.00 55.95 58.04 1spr s SER 46 Cb -0.06 -2.50 -0.02 0.00 0.10 0.00 0.00 66.02 63.54 1spr s SER 46 CO -0.00 0.11 -0.04 -0.62 0.98 0.00 0.00 173.24 173.67 1spr s ASP 47 N -1.37 0.36 -0.07 7.02 2.15 -0.00 -0.32 116.67 124.43 1spr s ASP 47 Ca 0.41 -0.41 0.02 0.00 0.43 0.00 0.00 52.55 52.99 1spr s ASP 47 Cb -0.21 0.06 0.02 0.00 -0.30 0.00 0.00 42.92 42.49 1spr s ASP 47 CO 0.25 -0.21 -0.11 0.12 -0.17 0.00 0.00 175.17 175.04 1spr s PHE 48 N -1.15 1.42 0.07 -5.34 5.36 -1.26 0.06 117.98 117.14 1spr s PHE 48 Ca -0.11 -0.54 0.06 0.00 -0.96 0.00 0.00 56.93 55.37 1spr s PHE 48 Cb -0.08 -1.07 -0.03 0.00 -0.34 0.00 0.00 43.02 41.51 1spr s PHE 48 CO -0.00 -0.30 -0.15 0.34 -1.46 0.00 0.00 175.22 173.64 1spr s ASP 49 N 0.82 1.81 0.50 6.13 2.15 -0.35 -5.00 116.67 122.72 1spr s ASP 49 Ca -0.12 -0.61 -0.13 0.00 0.43 0.00 0.00 52.55 52.13 1spr s ASP 49 Cb -0.15 -0.07 -0.06 0.00 -0.30 0.00 0.00 42.92 42.33 1spr s ASP 49 CO 0.02 -0.04 0.91 0.21 -0.17 0.00 0.00 175.17 176.10 1spr s ASN 50 N -1.69 6.48 0.00 -0.34 3.84 -1.26 0.23 114.94 122.20 1spr s ASN 50 Ca -0.00 1.35 0.00 0.00 0.21 0.00 0.00 52.86 54.41 1spr s ASN 50 Cb -0.10 -2.42 0.00 0.00 -0.55 0.00 0.00 41.25 38.18 1spr s ASN 50 CO 0.02 -0.58 0.00 0.00 -2.79 0.00 0.00 177.10 173.75 1spr n ALA 51 N -1.78 0.00 0.15 1.71 0.00 -1.26 -4.51 120.51 114.82 1spr n ALA 51 Ca 0.05 0.00 0.07 0.00 0.00 0.00 0.00 53.44 53.56 1spr n ALA 51 Cb 0.54 0.00 0.06 0.00 0.00 0.00 0.00 19.45 20.05 1spr n ALA 51 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 1spr h LYS 52 N 0.00 0.00 0.00 0.00 6.56 -2.01 -3.51 116.57 117.61 1spr h LYS 52 Ca 0.00 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.59 1spr h LYS 52 Cb 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 31.66 1spr h LYS 52 CO 0.00 0.20 0.00 0.41 -2.06 0.00 0.00 179.45 178.00 1spr n GLY 53 N 1.19 0.20 3.73 3.86 0.00 0.14 -4.65 105.19 109.66 1spr n GLY 53 Ca 0.01 -0.91 -0.41 0.00 0.00 0.00 0.00 46.02 44.71 1spr n GLY 53 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1spr s LEU 54 N 0.00 4.48 0.27 0.99 1.43 -1.26 -1.21 118.68 123.38 1spr s LEU 54 Ca 0.00 1.83 -0.09 0.00 -1.03 0.00 0.00 54.13 54.83 1spr s LEU 54 Cb 0.00 -3.59 -0.00 0.00 0.03 0.00 0.00 46.19 42.63 1spr s LEU 54 CO 0.00 -0.12 0.46 0.54 0.23 0.00 0.00 176.35 177.46 1spr s ASN 55 N 0.11 0.16 -0.03 2.29 2.20 0.11 -4.99 114.94 114.80 1spr s ASN 55 Ca 0.48 -1.11 0.04 0.00 -0.94 0.00 0.00 52.86 51.33 1spr s ASN 55 Cb -0.24 0.60 -0.01 0.00 -2.00 0.00 0.00 41.25 39.60 1spr s ASN 55 CO 0.30 -1.17 -0.16 -0.69 -2.94 0.00 0.00 177.10 172.44 1spr s VAL 56 N -3.74 1.28 -0.03 3.54 1.01 -1.26 -0.82 120.40 120.38 1spr s VAL 56 Ca 0.26 -0.66 -0.09 0.00 0.00 0.00 0.00 61.98 61.49 1spr s VAL 56 Cb -0.00 -1.09 -0.05 0.00 0.00 0.00 0.00 36.38 35.24 1spr s VAL 56 CO 0.12 0.37 0.28 -0.54 0.00 0.00 0.00 175.10 175.33 1spr s LYS 57 N -0.11 3.65 -0.30 2.72 -0.14 0.27 -4.94 119.74 120.88 1spr s LYS 57 Ca 0.00 0.07 0.00 0.00 -1.36 0.00 0.00 55.97 54.69 1spr s LYS 57 Cb -0.09 -3.14 0.09 0.00 -1.68 0.00 0.00 37.83 33.01 1spr s LYS 57 CO 0.01 0.69 0.06 -1.01 -0.76 0.00 0.00 175.35 174.34 1spr s HIS 58 N -1.17 2.27 -0.43 3.18 3.76 -1.26 -0.79 115.29 120.85 1spr s HIS 58 Ca 0.23 -2.00 -0.22 0.00 -0.15 0.00 0.00 55.06 52.92 1spr s HIS 58 Cb -0.14 -1.96 0.02 0.00 1.11 0.00 0.00 32.58 31.61 1spr s HIS 58 CO 0.12 -0.87 0.72 0.71 -0.85 0.00 0.00 174.74 174.57 1spr s TYR 59 N 1.43 3.04 -0.16 1.40 2.02 0.10 -4.90 117.35 120.28 1spr s TYR 59 Ca 0.07 0.14 -0.29 0.00 -0.37 0.00 0.00 57.07 56.62 1spr s TYR 59 Cb -0.18 -3.48 -0.03 0.00 -0.40 0.00 0.00 41.96 37.87 1spr s TYR 59 CO -0.18 -0.89 1.57 0.21 -1.57 0.00 0.00 175.55 174.70 1spr s LYS 60 N 3.05 3.99 -0.20 -0.62 2.20 -1.26 -1.18 119.74 125.72 1spr s LYS 60 Ca 0.27 1.83 -0.19 0.00 -0.36 0.00 0.00 55.97 57.52 1spr s LYS 60 Cb -0.13 -3.97 -0.03 0.00 -1.51 0.00 0.00 37.83 32.18 1spr s LYS 60 CO 0.20 -1.05 0.57 0.42 -0.36 0.00 0.00 175.35 175.12 1spr s ILE 61 N 4.54 5.07 0.20 5.43 1.01 -0.97 -4.61 121.20 131.87 1spr s ILE 61 Ca 0.69 1.05 0.07 0.00 0.00 0.00 0.00 60.65 62.47 1spr s ILE 61 Cb -0.27 -3.89 -0.04 0.00 0.01 0.00 0.00 42.46 38.27 1spr s ILE 61 CO 0.27 0.15 0.03 -0.13 0.00 0.00 0.00 174.94 175.27 1spr s ARG 62 N 1.71 2.49 -0.10 2.79 0.52 -0.08 -1.92 118.95 124.36 1spr s ARG 62 Ca 0.26 -1.13 -0.00 0.00 -0.52 0.00 0.00 55.73 54.34 1spr s ARG 62 Cb -0.16 -2.38 -0.03 0.00 0.52 0.00 0.00 34.95 32.91 1spr s ARG 62 CO 0.10 0.44 -0.09 0.21 0.02 0.00 0.00 175.30 175.98 1spr s LYS 63 N -3.17 3.07 -0.47 3.54 2.20 -1.26 -0.42 119.74 123.23 1spr s LYS 63 Ca 0.29 -0.60 -0.16 0.00 -0.36 0.00 0.00 55.97 55.15 1spr s LYS 63 Cb -0.09 -2.64 0.06 0.00 -1.51 0.00 0.00 37.83 33.65 1spr s LYS 63 CO 0.20 0.46 0.41 -1.17 -0.36 0.00 0.00 175.35 174.89 1spr s LEU 64 N -0.26 5.47 0.43 5.43 2.96 0.03 -4.95 118.68 127.79 1spr s LEU 64 Ca 0.03 -1.21 0.15 0.00 -0.22 0.00 0.00 54.13 52.88 1spr s LEU 64 Cb -0.13 -2.22 1.06 0.00 0.50 0.00 0.00 46.19 45.40 1spr s LEU 64 CO 0.03 -0.65 1.94 -2.24 -1.32 0.00 0.00 176.35 174.10 1spr h ASP 65 N 8.77 0.37 -0.87 3.68 3.04 -1.97 -1.21 116.42 128.23 1spr h ASP 65 Ca -0.28 0.02 -0.44 0.00 -3.24 0.00 0.00 57.03 53.08 1spr h ASP 65 Cb 1.11 -0.06 -0.16 0.00 -1.04 0.00 0.00 39.33 39.18 1spr h ASP 65 CO 0.87 0.20 0.37 -1.54 -2.04 0.00 0.00 179.24 177.10 1spr n SER 66 N -4.47 6.43 0.00 4.15 3.41 -1.26 -4.86 113.62 117.03 1spr n SER 66 Ca 0.13 -3.15 0.00 0.00 -0.26 0.00 0.00 58.87 55.59 1spr n SER 66 Cb 0.49 -1.19 0.00 0.00 -0.26 0.00 0.00 64.21 63.25 1spr n SER 66 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1spr n GLY 67 N 0.79 -0.54 0.00 5.00 0.00 -0.48 -5.16 105.19 104.80 1spr n GLY 67 Ca 0.44 0.14 0.00 0.00 0.00 0.00 0.00 46.02 46.60 1spr n GLY 67 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1spr n GLY 68 N 0.00 5.14 3.91 -0.02 0.00 -1.05 -4.81 105.19 108.37 1spr n GLY 68 Ca 0.00 -1.29 -0.27 0.00 0.00 0.00 0.00 46.02 44.46 1spr n GLY 68 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1spr s PHE 69 N -0.44 3.53 -0.16 1.61 0.40 -0.10 -0.79 117.98 122.04 1spr s PHE 69 Ca 0.00 0.70 -0.29 0.00 -0.60 0.00 0.00 56.93 56.74 1spr s PHE 69 Cb 0.00 -2.19 0.10 0.00 0.51 0.00 0.00 43.02 41.44 1spr s PHE 69 CO 0.00 -0.12 0.86 1.52 0.70 0.00 0.00 175.22 178.18 1spr s TYR 70 N -2.55 -0.54 -0.14 0.36 -0.85 0.44 -0.66 117.35 113.42 1spr s TYR 70 Ca 0.45 1.04 0.19 0.00 -0.52 0.00 0.00 57.07 58.24 1spr s TYR 70 Cb -0.10 0.40 -0.16 0.00 0.38 0.00 0.00 41.96 42.48 1spr s TYR 70 CO 0.40 -0.42 0.72 -0.89 -1.52 0.00 0.00 175.55 173.85 1spr n ILE 71 N 1.27 0.85 -0.01 -3.49 5.41 -1.26 -0.91 119.36 121.22 1spr n ILE 71 Ca -0.14 -0.64 -0.03 0.00 1.00 0.00 0.00 62.75 62.94 1spr n ILE 71 Cb 0.57 -0.47 -0.01 0.00 -0.71 0.00 0.00 39.64 39.02 1spr n ILE 71 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 176.55 176.90 1spr n THR 72 N -2.70 0.17 -0.16 1.39 -2.24 -1.26 -4.91 114.28 104.57 1spr n THR 72 Ca -0.09 -0.05 0.00 0.00 -2.27 0.00 0.00 64.05 61.64 1spr n THR 72 Cb 0.76 -1.34 0.00 0.00 -2.10 0.00 0.00 70.33 67.65 1spr n THR 72 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 1spr n SER 73 N -3.02 -0.03 0.01 3.42 7.64 -1.26 -4.84 113.62 115.54 1spr n SER 73 Ca -0.06 0.00 -0.16 0.00 1.01 0.00 0.00 58.87 59.67 1spr n SER 73 Cb 0.54 -0.01 -0.14 0.00 -1.01 0.00 0.00 64.21 63.60 1spr n SER 73 CO 0.00 0.00 0.00 -0.09 -3.01 0.00 0.00 175.04 171.94 1spr h ARG 74 N 4.61 0.17 -4.24 1.43 9.65 -2.01 -3.44 114.38 120.56 1spr h ARG 74 Ca 0.00 -0.28 -0.60 0.00 -1.10 0.00 0.00 59.98 58.00 1spr h ARG 74 Cb 0.00 0.11 -0.38 0.00 -1.39 0.00 0.00 29.97 28.30 1spr h ARG 74 CO 0.00 0.94 -0.78 0.99 2.80 0.00 0.00 179.97 183.91 1spr s THR 75 N -2.59 1.38 0.18 0.20 2.01 -1.26 -5.12 115.64 110.45 1spr s THR 75 Ca -0.12 -1.13 0.10 0.00 0.31 0.00 0.00 61.69 60.84 1spr s THR 75 Cb 0.07 -1.69 -0.04 0.00 0.01 0.00 0.00 72.50 70.85 1spr s THR 75 CO 0.81 -0.12 -0.14 -1.10 -0.69 0.00 0.00 174.62 173.38 1spr s GLN 76 N 1.46 1.89 0.09 4.92 -0.21 -1.26 -4.23 119.66 122.31 1spr s GLN 76 Ca -0.05 -1.35 0.07 0.00 0.02 0.00 0.00 55.36 54.05 1spr s GLN 76 Cb -0.19 -2.06 -0.03 0.00 1.00 0.00 0.00 33.01 31.73 1spr s GLN 76 CO -0.06 0.42 -0.18 -0.06 -2.12 0.00 0.00 175.29 173.29 1spr s PHE 77 N -1.69 1.54 0.15 0.91 0.08 0.16 -4.98 117.98 114.16 1spr s PHE 77 Ca 0.23 -0.44 -0.10 0.00 0.12 0.00 0.00 56.93 56.74 1spr s PHE 77 Cb -0.09 -0.85 -0.02 0.00 -0.57 0.00 0.00 43.02 41.50 1spr s PHE 77 CO 0.13 0.15 1.50 0.77 -0.10 0.00 0.00 175.22 177.68 1spr h SER 78 N 4.10 1.00 -2.99 1.36 0.02 -1.94 -0.24 113.55 114.88 1spr h SER 78 Ca -0.44 -0.43 -0.50 0.00 -0.84 0.00 0.00 61.79 59.58 1spr h SER 78 Cb 1.19 -0.28 -0.14 0.00 0.14 0.00 0.00 62.40 63.31 1spr h SER 78 CO 0.41 1.23 -0.62 -0.94 -1.14 0.00 0.00 176.83 175.77 1spr s SER 79 N -6.81 2.63 0.55 3.07 1.04 -1.26 -4.50 113.70 108.43 1spr s SER 79 Ca -0.11 -1.35 0.34 0.00 0.48 0.00 0.00 55.95 55.31 1spr s SER 79 Cb 0.12 -0.14 1.41 0.00 0.10 0.00 0.00 66.02 67.51 1spr s SER 79 CO 0.88 -0.54 2.00 -0.07 0.98 0.00 0.00 173.24 176.48 1spr h LEU 80 N 2.10 0.00 0.17 2.42 3.38 -1.91 -2.41 115.31 119.06 1spr h LEU 80 Ca -0.41 0.00 -0.32 0.00 0.09 0.00 0.00 57.88 57.24 1spr h LEU 80 Cb 1.24 0.00 0.01 0.00 0.09 0.00 0.00 40.66 42.00 1spr h LEU 80 CO 0.71 0.01 -1.50 -0.61 0.09 0.00 0.00 178.44 177.13 1spr h GLN 81 N 0.00 0.36 -0.68 1.13 5.75 -1.93 -1.10 115.11 118.65 1spr h GLN 81 Ca -0.00 -0.62 -0.04 0.00 -0.15 0.00 0.00 58.65 57.84 1spr h GLN 81 Cb 0.49 0.23 -0.03 0.00 1.07 0.00 0.00 27.48 29.24 1spr h GLN 81 CO 0.00 1.27 0.27 1.96 -2.65 0.00 0.00 178.83 179.67 1spr h GLN 82 N 0.10 1.01 -0.28 1.69 4.20 -1.94 -0.01 115.11 119.88 1spr h GLN 82 Ca -0.24 -0.19 -0.01 0.00 0.06 0.00 0.00 58.65 58.27 1spr h GLN 82 Cb 2.07 -0.16 -0.01 0.00 0.30 0.00 0.00 27.48 29.67 1spr h GLN 82 CO 0.21 0.84 0.14 1.25 -0.67 0.00 0.00 178.83 180.60 1spr h LEU 83 N 0.96 0.36 -1.00 1.46 6.46 -1.41 -0.29 115.31 121.85 1spr h LEU 83 Ca 0.22 -0.11 -0.11 0.00 -0.12 0.00 0.00 57.88 57.77 1spr h LEU 83 Cb 0.21 -0.09 -0.01 0.00 -0.73 0.00 0.00 40.66 40.04 1spr h LEU 83 CO -0.02 0.37 -0.49 0.58 -0.62 0.00 0.00 178.44 178.26 1spr h VAL 84 N 0.32 1.35 -0.11 1.05 2.07 -1.02 -2.29 116.25 117.61 1spr h VAL 84 Ca 0.10 -1.68 -0.18 0.00 0.82 0.00 0.00 66.70 65.75 1spr h VAL 84 Cb 0.10 1.89 -0.00 0.00 -1.52 0.00 0.00 31.29 31.76 1spr h VAL 84 CO -0.01 0.48 -0.69 0.00 0.02 0.00 0.00 177.57 177.37 1spr h ALA 85 N 1.49 0.58 0.47 1.67 0.00 -0.71 -2.19 119.26 120.55 1spr h ALA 85 Ca -0.00 -0.58 -0.02 0.00 0.00 0.00 0.00 54.91 54.30 1spr h ALA 85 Cb 0.87 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.61 1spr h ALA 85 CO 0.06 0.73 -0.23 -0.92 0.00 0.00 0.00 179.25 178.90 1spr h TYR 86 N 0.35 -0.58 0.00 0.00 3.20 -0.81 -2.78 116.97 116.34 1spr h TYR 86 Ca -0.03 -0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.83 1spr h TYR 86 Cb 1.27 0.19 0.00 0.00 1.54 0.00 0.00 36.73 39.73 1spr h TYR 86 CO 0.05 -0.36 0.00 0.66 -1.64 0.00 0.00 178.16 176.87 1spr n TYR 87 N -3.79 0.00 0.06 -3.82 4.01 -0.88 -0.41 117.16 112.33 1spr n TYR 87 Ca -0.08 0.00 -0.05 0.00 -0.16 0.00 0.00 57.90 57.62 1spr n TYR 87 Cb 0.25 -0.19 -0.09 0.00 -0.31 0.00 0.00 39.34 39.00 1spr n TYR 87 CO 0.00 0.00 0.00 0.77 -0.46 0.00 0.00 176.86 177.17 1spr h SER 88 N 0.00 0.00 -0.03 7.72 0.02 -1.27 -1.75 113.55 118.24 1spr h SER 88 Ca 0.00 0.00 -0.07 0.00 -0.84 0.00 0.00 61.79 60.88 1spr h SER 88 Cb 0.09 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.64 1spr h SER 88 CO 0.00 0.85 -0.26 0.11 -1.14 0.00 0.00 176.83 176.39 1spr h LYS 89 N 0.00 0.22 -2.85 3.45 1.79 -0.45 -3.42 116.57 115.32 1spr h LYS 89 Ca -0.07 -0.21 -0.11 0.00 -2.18 0.00 0.00 60.65 58.08 1spr h LYS 89 Cb 1.72 0.05 -0.21 0.00 -1.58 0.00 0.00 32.23 32.21 1spr h LYS 89 CO 0.10 0.89 -0.22 -3.38 -1.08 0.00 0.00 179.45 175.77 1spr s HIS 90 N -3.38 -0.30 0.13 -1.35 -3.43 -0.84 -5.04 115.29 101.08 1spr s HIS 90 Ca -0.15 0.57 -0.20 0.00 -0.80 0.00 0.00 55.06 54.48 1spr s HIS 90 Cb 0.02 0.15 -0.02 0.00 -1.43 0.00 0.00 32.58 31.29 1spr s HIS 90 CO 0.75 -0.37 1.70 0.00 -2.00 0.00 0.00 174.74 174.82 1spr h ALA 91 N 4.20 0.09 -6.64 -1.38 0.00 -1.84 -3.35 119.26 110.33 1spr h ALA 91 Ca -0.29 0.07 -0.53 0.00 0.00 0.00 0.00 54.91 54.17 1spr h ALA 91 Cb 1.17 0.19 -0.06 0.00 0.00 0.00 0.00 17.79 19.09 1spr h ALA 91 CO 0.36 -0.50 -0.93 -3.47 0.00 0.00 0.00 179.25 174.71 1spr n ASP 92 N -5.22 -1.27 0.00 0.00 2.03 -1.26 -2.09 116.55 108.74 1spr n ASP 92 Ca -0.02 -1.11 0.00 0.00 0.52 0.00 0.00 54.79 54.18 1spr n ASP 92 Cb 0.15 -2.60 0.00 0.00 -0.72 0.00 0.00 41.12 37.95 1spr n ASP 92 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1spr n GLY 93 N -2.09 2.52 3.71 0.27 0.00 -1.26 -5.06 105.19 103.28 1spr n GLY 93 Ca -0.26 -0.60 -0.32 0.00 0.00 0.00 0.00 46.02 44.84 1spr n GLY 93 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1spr s LEU 94 N 0.00 3.05 0.62 0.99 1.02 -0.89 -4.89 118.68 118.59 1spr s LEU 94 Ca 0.00 2.16 0.33 0.00 0.02 0.00 0.00 54.13 56.64 1spr s LEU 94 Cb 0.00 -4.56 1.93 0.00 0.02 0.00 0.00 46.19 43.58 1spr s LEU 94 CO 0.00 -2.56 2.23 0.00 0.02 0.00 0.00 176.35 176.03 1spr s HIS 96 N -4.48 -0.07 0.33 0.00 5.65 -1.26 -5.06 115.29 110.41 1spr s HIS 96 Ca -0.05 0.05 -0.11 0.00 0.25 0.00 0.00 55.06 55.20 1spr s HIS 96 Cb 0.14 0.51 -0.07 0.00 -1.18 0.00 0.00 32.58 31.98 1spr s HIS 96 CO 0.49 -0.11 0.70 -0.98 -0.65 0.00 0.00 174.74 174.19 1spr s ARG 97 N -2.14 3.84 0.01 2.88 1.70 -1.26 -4.70 118.95 119.28 1spr s ARG 97 Ca 0.10 0.45 -0.30 0.00 -0.47 0.00 0.00 55.73 55.52 1spr s ARG 97 Cb -0.01 -2.48 -0.08 0.00 -0.57 0.00 0.00 34.95 31.81 1spr s ARG 97 CO -0.04 0.12 1.98 -0.51 -1.08 0.00 0.00 175.30 175.78 1spr s LEU 98 N -3.34 4.35 -0.13 -1.89 1.43 -0.66 -4.54 118.68 113.91 1spr s LEU 98 Ca 0.51 2.60 -0.05 0.00 -1.03 0.00 0.00 54.13 56.16 1spr s LEU 98 Cb -0.10 -3.53 -0.06 0.00 0.03 0.00 0.00 46.19 42.52 1spr s LEU 98 CO 0.25 -1.13 -0.15 0.35 0.23 0.00 0.00 176.35 175.89 1spr n THR 99 N 5.73 0.71 -3.82 5.49 -2.24 0.06 -4.41 114.28 115.81 1spr n THR 99 Ca 0.21 -0.21 -0.13 0.00 -2.27 0.00 0.00 64.05 61.65 1spr n THR 99 Cb 0.41 -1.49 -0.15 0.00 -2.10 0.00 0.00 70.33 67.01 1spr n THR 99 CO 0.00 0.00 0.00 0.20 -0.57 0.00 0.00 175.07 174.70 1spr s ASN 100 N -5.92 0.00 0.34 3.42 0.02 -1.25 -4.97 114.94 106.57 1spr s ASN 100 Ca -0.18 0.07 -0.29 0.00 -1.02 0.00 0.00 52.86 51.44 1spr s ASN 100 Cb 0.06 0.02 -0.11 0.00 0.02 0.00 0.00 41.25 41.24 1spr s ASN 100 CO 0.24 -0.06 1.47 -0.69 0.02 0.00 0.00 177.10 178.07 1spr s VAL 101 N 0.50 2.26 -0.21 1.60 1.01 -1.26 -0.27 120.40 124.04 1spr s VAL 101 Ca -0.04 0.24 -0.29 0.00 0.00 0.00 0.00 61.98 61.90 1spr s VAL 101 Cb -0.06 -3.16 -0.05 0.00 0.00 0.00 0.00 36.38 33.12 1spr s VAL 101 CO -0.02 0.05 2.02 0.00 0.00 0.00 0.00 175.10 177.16 1spr n PRO 103 N 8.38 1.75 0.00 0.00 -0.02 -1.26 -5.03 135.00 138.81 1spr n PRO 103 Ca 0.26 0.62 0.05 0.00 -2.02 0.00 0.00 63.50 62.40 1spr n PRO 103 Cb 0.45 -2.17 0.04 0.00 -0.02 0.00 0.00 33.50 31.80 1spr n PRO 103 CO 0.00 0.00 0.00 0.25 1.98 0.00 0.00 175.50 177.73