#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1shk n THR 2 N 0.00 0.16 -2.00 3.17 -1.04 -1.26 -4.87 114.28 108.44 1shk n THR 2 Ca 0.00 -0.32 -0.32 0.00 -2.04 0.00 0.00 64.05 61.37 1shk n THR 2 Cb 0.00 0.18 0.01 0.00 -1.82 0.00 0.00 70.33 68.70 1shk n THR 2 CO 0.00 0.00 0.00 -1.83 -0.64 0.00 0.00 175.07 172.60 1shk s GLU 3 N -3.28 3.45 0.09 -2.82 1.03 -1.26 -0.67 118.70 115.25 1shk s GLU 3 Ca 0.01 1.00 -0.31 0.00 0.03 0.00 0.00 54.97 55.70 1shk s GLU 3 Cb 0.14 -2.06 -0.08 0.00 -0.80 0.00 0.00 34.13 31.33 1shk s GLU 3 CO 0.84 -0.69 1.56 -1.25 -1.33 0.00 0.00 175.26 174.38 1shk s PRO 4 N -4.50 4.23 -0.26 -4.83 0.04 -1.26 -4.36 135.00 124.07 1shk s PRO 4 Ca 0.59 2.25 -0.11 0.00 0.04 0.00 0.00 61.00 63.78 1shk s PRO 4 Cb -0.13 -3.41 -0.05 0.00 0.04 0.00 0.00 34.50 30.95 1shk s PRO 4 CO 0.43 -0.63 0.19 0.42 0.04 0.00 0.00 177.00 177.44 1shk s ILE 5 N 1.95 5.32 -0.20 0.56 1.01 -0.72 -1.69 121.20 127.43 1shk s ILE 5 Ca 0.70 0.20 -0.11 0.00 0.00 0.00 0.00 60.65 61.44 1shk s ILE 5 Cb -0.39 -3.53 -0.05 0.00 0.01 0.00 0.00 42.46 38.50 1shk s ILE 5 CO 0.31 0.29 0.16 -0.36 0.00 0.00 0.00 174.94 175.34 1shk s PHE 6 N 1.46 3.40 -0.23 3.97 0.08 0.86 -0.49 117.98 127.03 1shk s PHE 6 Ca 0.08 0.35 -0.11 0.00 0.12 0.00 0.00 56.93 57.36 1shk s PHE 6 Cb -0.15 -2.21 -0.05 0.00 -0.57 0.00 0.00 43.02 40.05 1shk s PHE 6 CO 0.08 0.24 0.20 -1.64 -0.10 0.00 0.00 175.22 174.01 1shk s MET 7 N 0.50 4.09 0.20 0.44 -1.94 0.35 -1.00 119.30 121.95 1shk s MET 7 Ca 0.09 -0.18 0.10 0.00 -1.71 0.00 0.00 55.69 53.99 1shk s MET 7 Cb -0.12 -3.54 -0.04 0.00 2.01 0.00 0.00 34.83 33.14 1shk s MET 7 CO -0.00 0.05 -0.19 0.14 -0.01 0.00 0.00 175.02 175.01 1shk s VAL 8 N 1.08 2.05 0.00 -6.03 -7.23 -0.01 -2.24 120.40 108.02 1shk s VAL 8 Ca 0.10 -2.08 0.00 0.00 -1.81 0.00 0.00 61.98 58.18 1shk s VAL 8 Cb -0.14 -2.02 0.00 0.00 0.56 0.00 0.00 36.38 34.78 1shk s VAL 8 CO 0.05 -0.33 0.00 0.61 -0.31 0.00 0.00 175.10 175.12 1shk n GLY 9 N 0.01 1.94 3.83 2.32 0.00 -1.26 -1.52 105.19 110.50 1shk n GLY 9 Ca -0.11 -1.36 -0.31 0.00 0.00 0.00 0.00 46.02 44.25 1shk n GLY 9 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1shk s ALA 10 N -1.93 2.65 0.12 4.61 0.00 -1.26 -4.06 121.76 121.88 1shk s ALA 10 Ca 0.00 -0.07 -0.36 0.00 0.00 0.00 0.00 51.96 51.54 1shk s ALA 10 Cb 0.00 -3.13 -0.16 0.00 0.00 0.00 0.00 23.12 19.84 1shk s ALA 10 CO 0.00 -1.28 1.41 0.54 0.00 0.00 0.00 175.76 176.44 1shk n ARG 11 N -3.15 1.50 -0.02 0.00 1.74 -1.26 -1.16 116.66 114.32 1shk n ARG 11 Ca 0.07 0.54 0.00 0.00 -0.77 0.00 0.00 57.85 57.69 1shk n ARG 11 Cb 0.55 -2.22 0.00 0.00 -1.02 0.00 0.00 32.46 29.77 1shk n ARG 11 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1shk n GLY 12 N 2.79 0.55 0.00 -0.13 0.00 -1.26 -4.88 105.19 102.27 1shk n GLY 12 Ca 0.18 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.31 1shk n GLY 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1shk n GLY 14 N 0.86 0.85 0.26 0.00 0.00 -1.26 -4.91 105.19 100.99 1shk n GLY 14 Ca 0.06 -0.62 0.04 0.00 0.00 0.00 0.00 46.02 45.50 1shk n GLY 14 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1shk h LYS 15 N 0.00 0.15 -0.05 1.61 1.57 -1.91 -0.39 116.57 117.56 1shk h LYS 15 Ca 0.00 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 58.75 1shk h LYS 15 Cb 0.58 -0.03 -0.00 0.00 0.08 0.00 0.00 32.23 32.85 1shk h LYS 15 CO 0.00 0.10 -0.05 1.15 -0.57 0.00 0.00 179.45 180.08 1shk h THR 16 N 0.16 1.38 0.28 -0.16 2.02 -1.95 0.50 112.91 115.14 1shk h THR 16 Ca 0.39 -1.23 -0.01 0.00 0.77 0.00 0.00 66.41 66.33 1shk h THR 16 Cb 0.67 2.11 0.00 0.00 -1.74 0.00 0.00 68.15 69.19 1shk h THR 16 CO -0.58 0.33 -0.13 0.74 0.37 0.00 0.00 175.52 176.25 1shk h THR 17 N -0.35 0.76 -0.39 3.16 2.02 -1.91 0.10 112.91 116.31 1shk h THR 17 Ca 0.01 -0.32 -0.00 0.00 0.77 0.00 0.00 66.41 66.87 1shk h THR 17 Cb 0.56 0.94 -0.02 0.00 -1.74 0.00 0.00 68.15 67.89 1shk h THR 17 CO 0.01 0.07 0.24 0.58 0.37 0.00 0.00 175.52 176.79 1shk h VAL 18 N -0.54 1.12 -0.51 3.16 2.07 -1.21 -1.87 116.25 118.47 1shk h VAL 18 Ca -0.04 -0.26 0.09 0.00 0.82 0.00 0.00 66.70 67.31 1shk h VAL 18 Cb 0.40 0.59 -0.07 0.00 -1.52 0.00 0.00 31.29 30.69 1shk h VAL 18 CO 0.06 0.12 0.12 1.23 0.02 0.00 0.00 177.57 179.12 1shk h GLY 19 N 0.52 0.64 1.27 2.17 0.00 -0.71 0.91 103.07 107.86 1shk h GLY 19 Ca 0.14 -0.04 -0.10 0.00 0.00 0.00 0.00 47.33 47.33 1shk h GLY 19 CO -0.03 -0.06 -0.11 3.21 0.00 0.00 0.00 176.54 179.55 1shk h ARG 20 N 0.26 0.86 -0.56 4.80 3.08 -0.44 -0.64 114.38 121.74 1shk h ARG 20 Ca 0.26 -0.30 -0.11 0.00 0.07 0.00 0.00 59.98 59.90 1shk h ARG 20 Cb 0.34 -0.07 -0.02 0.00 0.08 0.00 0.00 29.97 30.30 1shk h ARG 20 CO -0.32 0.93 -0.07 0.93 -1.07 0.00 0.00 179.97 180.36 1shk h GLU 21 N 0.77 1.04 -0.27 0.04 5.08 -0.94 0.55 114.58 120.86 1shk h GLU 21 Ca 0.13 -0.37 -0.04 0.00 -1.00 0.00 0.00 59.36 58.08 1shk h GLU 21 Cb 0.62 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.78 1shk h GLU 21 CO 0.04 1.06 0.02 1.25 -1.00 0.00 0.00 179.01 180.39 1shk h LEU 22 N 0.93 0.44 -0.60 1.33 5.85 -0.71 0.13 115.31 122.69 1shk h LEU 22 Ca 0.15 -0.28 0.02 0.00 0.84 0.00 0.00 57.88 58.61 1shk h LEU 22 Cb 0.64 -0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.52 1shk h LEU 22 CO 0.04 0.62 0.37 0.00 -0.34 0.00 0.00 178.44 179.13 1shk h ALA 23 N 0.84 0.77 -0.36 1.25 0.00 -0.81 -1.62 119.26 119.34 1shk h ALA 23 Ca 0.08 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 1shk h ALA 23 Cb 0.38 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.95 1shk h ALA 23 CO 0.01 0.12 0.20 -0.09 0.00 0.00 0.00 179.25 179.49 1shk h ARG 24 N 0.74 0.49 -0.46 0.00 2.43 -0.52 0.19 114.38 117.25 1shk h ARG 24 Ca 0.24 -0.05 0.08 0.00 -0.81 0.00 0.00 59.98 59.43 1shk h ARG 24 Cb -0.00 -0.10 -0.03 0.00 -0.42 0.00 0.00 29.97 29.42 1shk h ARG 24 CO -0.09 0.40 0.31 0.00 -1.51 0.00 0.00 179.97 179.09 1shk h ALA 25 N 1.07 2.06 -0.00 2.80 0.00 -0.23 -2.34 119.26 122.61 1shk h ALA 25 Ca 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.02 1shk h ALA 25 Cb 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.78 1shk h ALA 25 CO -0.02 -0.16 -0.67 1.28 0.00 0.00 0.00 179.25 179.69 1shk n LEU 26 N -4.47 0.97 -0.21 0.00 4.77 -0.66 -4.95 117.00 112.46 1shk n LEU 26 Ca 0.07 -0.33 -0.02 0.00 -0.03 0.00 0.00 56.01 55.69 1shk n LEU 26 Cb 0.32 -0.10 -0.01 0.00 -2.33 0.00 0.00 43.42 41.31 1shk n LEU 26 CO 0.35 0.22 -0.02 0.61 -1.33 0.00 0.00 177.39 177.21 1shk n GLY 27 N 1.47 0.41 3.92 -0.72 0.00 0.24 -5.03 105.19 105.48 1shk n GLY 27 Ca 0.06 -0.89 -0.20 0.00 0.00 0.00 0.00 46.02 44.99 1shk n GLY 27 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1shk s TYR 28 N -2.10 2.91 0.38 1.61 2.02 0.42 -5.02 117.35 117.58 1shk s TYR 28 Ca 0.00 -0.33 -0.20 0.00 -0.37 0.00 0.00 57.07 56.17 1shk s TYR 28 Cb 0.00 -2.00 -0.10 0.00 -0.40 0.00 0.00 41.96 39.45 1shk s TYR 28 CO 0.00 -0.01 0.88 -1.21 -1.57 0.00 0.00 175.55 173.64 1shk s GLU 29 N -4.12 4.21 -0.09 -0.62 2.02 -0.67 -4.42 118.70 115.01 1shk s GLU 29 Ca 0.45 1.01 -0.01 0.00 0.02 0.00 0.00 54.97 56.45 1shk s GLU 29 Cb -0.07 -2.34 -0.03 0.00 0.10 0.00 0.00 34.13 31.80 1shk s GLU 29 CO 0.29 0.07 -0.04 0.12 0.02 0.00 0.00 175.26 175.71 1shk s PHE 30 N -2.05 3.02 -0.00 1.61 5.36 -1.26 -0.50 117.98 124.16 1shk s PHE 30 Ca 0.58 0.02 -0.01 0.00 -0.96 0.00 0.00 56.93 56.55 1shk s PHE 30 Cb -0.11 -1.78 -0.00 0.00 -0.34 0.00 0.00 43.02 40.79 1shk s PHE 30 CO 0.16 0.31 0.02 0.14 -1.46 0.00 0.00 175.22 174.39 1shk s VAL 31 N -0.63 0.04 -0.19 3.12 -7.23 -0.14 -4.96 120.40 110.42 1shk s VAL 31 Ca 0.10 -0.37 0.01 0.00 -1.81 0.00 0.00 61.98 59.91 1shk s VAL 31 Cb -0.12 -0.16 0.03 0.00 0.56 0.00 0.00 36.38 36.69 1shk s VAL 31 CO 0.02 -0.20 -0.16 -0.62 -0.31 0.00 0.00 175.10 173.83 1shk s ASP 32 N -0.61 3.29 0.43 4.85 -1.08 -1.26 -0.31 116.67 121.98 1shk s ASP 32 Ca -0.07 -0.77 0.10 0.00 -0.52 0.00 0.00 52.55 51.30 1shk s ASP 32 Cb -0.04 -1.39 0.96 0.00 -1.46 0.00 0.00 42.92 40.98 1shk s ASP 32 CO -0.00 -0.06 2.04 0.71 0.52 0.00 0.00 175.17 178.37 1shk h THR 33 N 6.16 1.10 -0.07 1.71 1.35 -1.73 0.14 112.91 121.56 1shk h THR 33 Ca -0.37 -0.33 -0.01 0.00 -0.55 0.00 0.00 66.41 65.15 1shk h THR 33 Cb 1.12 0.88 -0.00 0.00 -1.73 0.00 0.00 68.15 68.41 1shk h THR 33 CO 0.56 0.12 0.02 0.44 -0.25 0.00 0.00 175.52 176.42 1shk h ASP 34 N 0.28 0.11 -0.33 5.36 3.32 -1.96 -1.72 116.42 121.48 1shk h ASP 34 Ca 0.07 -0.19 -0.00 0.00 0.02 0.00 0.00 57.03 56.93 1shk h ASP 34 Cb 0.10 -0.03 -0.02 0.00 0.22 0.00 0.00 39.33 39.60 1shk h ASP 34 CO -0.00 0.27 0.20 0.40 -1.72 0.00 0.00 179.24 178.38 1shk h ILE 35 N -0.06 1.11 -0.47 0.35 5.03 -1.90 -2.55 117.51 119.02 1shk h ILE 35 Ca 0.02 -0.26 0.08 0.00 -0.12 0.00 0.00 64.86 64.59 1shk h ILE 35 Cb 0.20 0.69 -0.07 0.00 -3.03 0.00 0.00 36.82 34.62 1shk h ILE 35 CO -0.00 0.11 0.05 0.15 -0.68 0.00 0.00 178.15 177.78 1shk h PHE 36 N 0.42 0.06 -0.30 1.37 3.57 -0.89 -2.43 116.94 118.75 1shk h PHE 36 Ca 0.12 0.03 0.06 0.00 3.53 0.00 0.00 57.97 61.70 1shk h PHE 36 Cb 0.01 0.04 -0.05 0.00 2.79 0.00 0.00 35.95 38.74 1shk h PHE 36 CO -0.04 -0.05 -0.04 0.52 -2.23 0.00 0.00 178.31 176.47 1shk h MET 37 N 0.17 0.04 0.00 1.11 2.86 -1.03 -2.24 114.93 115.83 1shk h MET 37 Ca 0.23 -0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.87 1shk h MET 37 Cb 0.33 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 31.98 1shk h MET 37 CO -0.35 0.03 0.00 1.04 1.06 0.00 0.00 176.91 178.69 1shk n GLN 38 N -5.21 0.00 -0.14 1.72 1.13 -0.99 -2.30 117.38 111.60 1shk n GLN 38 Ca -0.00 0.69 -0.08 0.00 -1.94 0.00 0.00 57.00 55.68 1shk n GLN 38 Cb 0.16 -1.40 -0.02 0.00 0.11 0.00 0.00 30.24 29.09 1shk n GLN 38 CO 0.00 0.00 0.00 0.45 -1.44 0.00 0.00 177.06 176.07 1shk h HIS 39 N 0.00 -1.00 0.00 1.08 3.86 -1.44 0.85 115.15 118.50 1shk h HIS 39 Ca 0.00 0.06 -0.05 0.00 -1.16 0.00 0.00 60.37 59.23 1shk h HIS 39 Cb 0.00 0.50 -0.01 0.00 1.06 0.00 0.00 27.41 28.97 1shk h HIS 39 CO -0.36 -0.40 -0.22 1.79 0.86 0.00 0.00 177.93 179.60 1shk h THR 40 N -0.26 0.93 0.00 2.45 1.35 -1.42 -3.26 112.91 112.70 1shk h THR 40 Ca 0.17 -0.83 -0.34 0.00 -0.55 0.00 0.00 66.41 64.87 1shk h THR 40 Cb 0.55 1.48 -0.06 0.00 -1.73 0.00 0.00 68.15 68.39 1shk h THR 40 CO -0.58 0.22 -2.27 -1.54 -0.25 0.00 0.00 175.52 171.10 1shk n SER 41 N -3.94 1.12 0.00 5.36 3.41 -0.96 -5.00 113.62 113.60 1shk n SER 41 Ca -0.02 -0.04 0.00 0.00 -0.26 0.00 0.00 58.87 58.55 1shk n SER 41 Cb 0.30 0.49 0.00 0.00 -0.26 0.00 0.00 64.21 64.74 1shk n SER 41 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1shk n GLY 42 N 2.06 0.66 3.55 5.00 0.00 0.29 -5.04 105.19 111.71 1shk n GLY 42 Ca -0.34 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.35 1shk n GLY 42 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1shk s MET 43 N -0.29 2.64 0.93 1.61 -1.94 -1.24 -5.02 119.30 116.00 1shk s MET 43 Ca 0.00 -0.62 -0.15 0.00 -1.71 0.00 0.00 55.69 53.21 1shk s MET 43 Cb 0.00 -2.51 0.18 0.00 2.01 0.00 0.00 34.83 34.52 1shk s MET 43 CO 0.00 0.64 1.29 -0.08 -0.01 0.00 0.00 175.02 176.87 1shk s THR 44 N -0.80 2.01 0.10 2.05 -1.32 -1.26 -4.30 115.64 112.12 1shk s THR 44 Ca 0.12 -0.03 -0.28 0.00 -1.21 0.00 0.00 61.69 60.30 1shk s THR 44 Cb -0.11 -2.98 -0.11 0.00 -1.51 0.00 0.00 72.50 67.79 1shk s THR 44 CO 0.02 0.00 1.64 -0.37 -2.21 0.00 0.00 174.62 173.70 1shk h VAL 45 N -1.53 0.46 -0.87 5.08 -1.51 -2.00 -2.77 116.25 113.11 1shk h VAL 45 Ca -0.44 0.00 0.14 0.00 -1.23 0.00 0.00 66.70 65.17 1shk h VAL 45 Cb 1.25 0.46 -0.15 0.00 -2.13 0.00 0.00 31.29 30.72 1shk h VAL 45 CO 0.41 0.00 -0.31 0.00 -1.23 0.00 0.00 177.57 176.44 1shk n ALA 46 N -2.54 -0.04 -0.11 5.19 0.00 -1.26 -0.31 120.51 121.45 1shk n ALA 46 Ca -0.08 0.89 -0.08 0.00 0.00 0.00 0.00 53.44 54.17 1shk n ALA 46 Cb 0.28 -0.43 -0.00 0.00 0.00 0.00 0.00 19.45 19.30 1shk n ALA 46 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1shk h ASP 47 N 0.00 0.36 0.17 0.00 3.32 -1.86 0.86 116.42 119.27 1shk h ASP 47 Ca 0.33 -0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.37 1shk h ASP 47 Cb 0.54 -0.08 0.00 0.00 0.22 0.00 0.00 39.33 40.02 1shk h ASP 47 CO -0.87 0.26 -0.08 0.58 -1.72 0.00 0.00 179.24 177.41 1shk h VAL 48 N 0.44 0.88 -0.40 -1.35 2.07 -0.42 -2.52 116.25 114.95 1shk h VAL 48 Ca 0.14 -0.22 0.03 0.00 0.82 0.00 0.00 66.70 67.47 1shk h VAL 48 Cb -0.01 1.02 -0.03 0.00 -1.52 0.00 0.00 31.29 30.74 1shk h VAL 48 CO -0.05 0.05 0.20 0.58 0.02 0.00 0.00 177.57 178.37 1shk h VAL 49 N -0.33 0.97 -0.24 2.57 2.07 -0.76 0.29 116.25 120.82 1shk h VAL 49 Ca -0.02 -0.14 0.06 0.00 0.82 0.00 0.00 66.70 67.42 1shk h VAL 49 Cb 0.26 0.54 -0.07 0.00 -1.52 0.00 0.00 31.29 30.49 1shk h VAL 49 CO 0.04 0.07 -0.35 0.00 0.02 0.00 0.00 177.57 177.36 1shk h ALA 50 N 1.21 -0.35 -0.35 1.67 0.00 -0.68 0.96 119.26 121.72 1shk h ALA 50 Ca 0.17 0.05 -0.11 0.00 0.00 0.00 0.00 54.91 55.01 1shk h ALA 50 Cb 0.08 0.69 -0.01 0.00 0.00 0.00 0.00 17.79 18.55 1shk h ALA 50 CO -0.12 -0.80 -0.23 0.00 0.00 0.00 0.00 179.25 178.10 1shk h ALA 51 N 0.48 0.50 0.00 0.00 0.00 -1.17 -3.39 119.26 115.68 1shk h ALA 51 Ca 0.12 -0.38 0.00 0.00 0.00 0.00 0.00 54.91 54.65 1shk h ALA 51 Cb 0.56 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.23 1shk h ALA 51 CO -0.44 0.47 0.00 0.39 0.00 0.00 0.00 179.25 179.67 1shk n GLU 52 N -4.26 0.21 -0.08 0.00 1.02 0.10 -5.10 120.64 112.53 1shk n GLU 52 Ca -0.03 -0.44 0.01 0.00 -0.02 0.00 0.00 57.16 56.69 1shk n GLU 52 Cb 0.44 -0.67 -0.00 0.00 -0.02 0.00 0.00 31.44 31.19 1shk n GLU 52 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1shk n GLY 53 N -0.07 -1.33 0.34 0.62 0.00 0.33 -3.05 105.19 102.03 1shk n GLY 53 Ca 0.00 -1.13 -0.05 0.00 0.00 0.00 0.00 46.02 44.84 1shk n GLY 53 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 173.32 174.81 1shk h TRP 54 N -0.07 1.16 -0.85 1.61 4.06 -1.89 -2.08 115.95 117.90 1shk h TRP 54 Ca 0.00 -0.07 0.11 0.00 2.06 0.00 0.00 58.89 60.99 1shk h TRP 54 Cb 0.07 -0.35 -0.06 0.00 -1.00 0.00 0.00 29.16 27.82 1shk h TRP 54 CO 0.00 0.86 0.55 -1.35 -3.56 0.00 0.00 178.44 174.94 1shk h PRO 55 N 1.13 0.74 -0.25 0.49 0.11 -1.99 0.25 132.00 132.49 1shk h PRO 55 Ca 0.27 -0.04 -0.15 0.00 0.11 0.00 0.00 66.00 66.19 1shk h PRO 55 Cb 0.17 -0.17 -0.00 0.00 0.11 0.00 0.00 31.00 31.12 1shk h PRO 55 CO -0.03 0.49 -0.41 0.78 -0.21 0.00 0.00 178.00 178.62 1shk h GLY 56 N 0.76 0.78 1.00 -0.55 0.00 -1.31 -1.77 103.07 101.99 1shk h GLY 56 Ca 0.40 -0.89 -0.01 0.00 0.00 0.00 0.00 47.33 46.82 1shk h GLY 56 CO -0.17 0.80 0.38 -2.75 0.00 0.00 0.00 176.54 174.80 1shk h PHE 57 N 0.44 0.93 -0.45 5.60 3.57 -0.80 -1.26 116.94 124.97 1shk h PHE 57 Ca 0.02 -0.02 -0.06 0.00 3.53 0.00 0.00 57.97 61.44 1shk h PHE 57 Cb 1.01 -0.30 -0.02 0.00 2.79 0.00 0.00 35.95 39.43 1shk h PHE 57 CO 0.08 0.66 0.02 0.00 -2.23 0.00 0.00 178.31 176.84 1shk h ARG 58 N 0.93 0.72 -0.60 1.11 2.47 -0.44 -0.00 114.38 118.57 1shk h ARG 58 Ca 0.24 -0.17 -0.05 0.00 -1.26 0.00 0.00 59.98 58.73 1shk h ARG 58 Cb 0.03 -0.09 -0.02 0.00 -1.65 0.00 0.00 29.97 28.23 1shk h ARG 58 CO -0.04 0.72 0.17 0.00 0.56 0.00 0.00 179.97 181.38 1shk h ARG 59 N 0.68 0.94 -0.51 0.04 3.08 -0.92 -0.34 114.38 117.34 1shk h ARG 59 Ca 0.14 -0.21 -0.10 0.00 0.07 0.00 0.00 59.98 59.88 1shk h ARG 59 Cb 0.39 -0.13 -0.02 0.00 0.08 0.00 0.00 29.97 30.29 1shk h ARG 59 CO 0.01 0.85 -0.06 0.00 -1.07 0.00 0.00 179.97 179.70 1shk h ARG 60 N 0.86 0.95 -0.61 0.04 3.08 -0.74 -1.95 114.38 116.00 1shk h ARG 60 Ca 0.19 -0.34 -0.02 0.00 0.07 0.00 0.00 59.98 59.89 1shk h ARG 60 Cb 0.31 -0.07 -0.03 0.00 0.08 0.00 0.00 29.97 30.26 1shk h ARG 60 CO -0.00 1.00 0.30 1.49 -1.07 0.00 0.00 179.97 181.69 1shk h GLU 61 N 0.81 0.87 -0.65 0.04 4.81 -0.87 -0.13 114.58 119.47 1shk h GLU 61 Ca 0.14 -0.12 -0.02 0.00 -0.13 0.00 0.00 59.36 59.22 1shk h GLU 61 Cb 0.61 -0.16 -0.03 0.00 0.63 0.00 0.00 28.75 29.80 1shk h GLU 61 CO 0.04 0.69 0.31 0.77 -0.73 0.00 0.00 179.01 180.09 1shk h SER 62 N 0.83 0.82 -0.39 1.04 0.02 -0.82 -0.91 113.55 114.15 1shk h SER 62 Ca 0.21 -0.08 -0.07 0.00 -0.84 0.00 0.00 61.79 61.00 1shk h SER 62 Cb 0.10 -0.21 -0.01 0.00 0.14 0.00 0.00 62.40 62.42 1shk h SER 62 CO -0.03 0.70 -0.04 -0.33 -1.14 0.00 0.00 176.83 175.99 1shk h GLU 63 N 0.91 0.72 -0.75 3.45 5.08 -1.00 -3.02 114.58 119.96 1shk h GLU 63 Ca 0.23 -0.25 -0.04 0.00 -1.00 0.00 0.00 59.36 58.29 1shk h GLU 63 Cb 0.09 -0.05 -0.03 0.00 0.50 0.00 0.00 28.75 29.26 1shk h GLU 63 CO -0.03 0.83 0.29 0.00 -1.00 0.00 0.00 179.01 179.10 1shk h ALA 64 N 0.86 1.10 -0.11 3.43 0.00 -0.42 -1.14 119.26 122.97 1shk h ALA 64 Ca 0.11 -0.19 0.04 0.00 0.00 0.00 0.00 54.91 54.87 1shk h ALA 64 Cb 0.53 -0.30 -0.06 0.00 0.00 0.00 0.00 17.79 17.97 1shk h ALA 64 CO 0.03 0.64 -0.25 1.25 0.00 0.00 0.00 179.25 180.92 1shk h LEU 65 N 1.09 -0.76 -0.82 0.00 5.85 -1.18 -0.28 115.31 119.22 1shk h LEU 65 Ca 0.25 0.12 -0.04 0.00 0.84 0.00 0.00 57.88 59.05 1shk h LEU 65 Cb 0.22 0.33 -0.04 0.00 0.37 0.00 0.00 40.66 41.54 1shk h LEU 65 CO -0.02 -0.30 0.33 -0.61 -0.34 0.00 0.00 178.44 177.50 1shk h GLN 66 N -0.33 1.20 -0.47 1.25 4.15 -1.41 -2.45 115.11 117.06 1shk h GLN 66 Ca 0.09 -0.21 -0.13 0.00 0.77 0.00 0.00 58.65 59.17 1shk h GLN 66 Cb 0.47 -0.20 -0.01 0.00 0.21 0.00 0.00 27.48 27.95 1shk h GLN 66 CO -0.29 0.97 -0.22 0.00 -1.93 0.00 0.00 178.83 177.35 1shk h ALA 67 N 1.18 0.66 -0.00 3.38 0.00 -0.13 -3.24 119.26 121.11 1shk h ALA 67 Ca 0.27 -0.39 0.00 0.00 0.00 0.00 0.00 54.91 54.79 1shk h ALA 67 Cb 0.20 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.83 1shk h ALA 67 CO -0.02 0.65 -0.22 1.33 0.00 0.00 0.00 179.25 180.99 1shk n VAL 68 N -4.13 0.00 -2.15 0.00 0.24 -0.22 -4.76 118.33 107.31 1shk n VAL 68 Ca -0.00 -0.02 -0.37 0.00 -2.04 0.00 0.00 64.34 61.90 1shk n VAL 68 Cb 0.46 -0.07 -0.03 0.00 -1.47 0.00 0.00 33.84 32.73 1shk n VAL 68 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1shk n ALA 69 N -1.30 3.08 -2.32 2.33 0.00 -0.93 -4.92 120.51 116.44 1shk n ALA 69 Ca 0.09 -3.48 -0.17 0.00 0.00 0.00 0.00 53.44 49.88 1shk n ALA 69 Cb 0.32 -3.56 -0.10 0.00 0.00 0.00 0.00 19.45 16.11 1shk n ALA 69 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1shk s THR 70 N 6.78 0.95 0.79 0.00 -4.23 -1.26 -4.96 115.64 113.71 1shk s THR 70 Ca 0.59 -2.02 -0.14 0.00 -1.18 0.00 0.00 61.69 58.94 1shk s THR 70 Cb 0.04 -2.37 0.07 0.00 1.34 0.00 0.00 72.50 71.58 1shk s THR 70 CO 0.09 -0.29 1.21 -2.84 -0.54 0.00 0.00 174.62 172.25 1shk s PRO 71 N -3.89 1.75 -1.23 3.99 0.02 -1.26 -3.93 135.00 130.45 1shk s PRO 71 Ca 0.29 1.78 -0.09 0.00 0.02 0.00 0.00 61.00 63.01 1shk s PRO 71 Cb 0.06 -1.79 -0.01 0.00 0.02 0.00 0.00 34.50 32.78 1shk s PRO 71 CO 0.09 -2.14 0.71 0.09 -0.33 0.00 0.00 177.00 175.43 1shk n ASN 72 N -3.14 -3.18 -3.77 2.53 3.02 0.16 -4.88 115.26 106.00 1shk n ASN 72 Ca 0.14 -0.91 -0.13 0.00 -0.03 0.00 0.00 54.58 53.64 1shk n ASN 72 Cb 0.50 -3.77 -0.10 0.00 -0.61 0.00 0.00 39.78 35.80 1shk n ASN 72 CO 0.00 0.00 0.00 -0.60 -2.62 0.00 0.00 177.26 174.04 1shk s ARG 73 N -5.89 0.53 -0.19 3.52 3.52 -1.25 -1.67 118.95 117.51 1shk s ARG 73 Ca 0.23 0.09 -0.08 0.00 -0.13 0.00 0.00 55.73 55.84 1shk s ARG 73 Cb -0.07 0.24 -0.04 0.00 -1.56 0.00 0.00 34.95 33.52 1shk s ARG 73 CO 0.83 -0.12 0.07 0.08 -0.81 0.00 0.00 175.30 175.36 1shk s VAL 74 N -0.66 4.75 -0.25 7.11 1.01 0.35 -1.76 120.40 130.96 1shk s VAL 74 Ca -0.08 -0.04 -0.02 0.00 0.00 0.00 0.00 61.98 61.84 1shk s VAL 74 Cb -0.04 -3.16 0.02 0.00 0.00 0.00 0.00 36.38 33.20 1shk s VAL 74 CO 0.02 0.44 -0.05 -0.69 0.00 0.00 0.00 175.10 174.82 1shk s VAL 75 N 0.58 2.97 -0.07 2.92 1.01 0.35 -0.97 120.40 127.19 1shk s VAL 75 Ca 0.03 -0.96 -0.19 0.00 0.00 0.00 0.00 61.98 60.87 1shk s VAL 75 Cb -0.13 -2.49 -0.05 0.00 0.00 0.00 0.00 36.38 33.71 1shk s VAL 75 CO 0.01 0.22 0.51 0.00 0.00 0.00 0.00 175.10 175.84 1shk s ALA 76 N 1.35 3.49 0.15 5.51 0.00 0.58 -0.50 121.76 132.34 1shk s ALA 76 Ca 0.01 -0.12 0.08 0.00 0.00 0.00 0.00 51.96 51.93 1shk s ALA 76 Cb -0.16 -2.66 -0.04 0.00 0.00 0.00 0.00 23.12 20.25 1shk s ALA 76 CO -0.04 0.09 -0.10 0.95 0.00 0.00 0.00 175.76 176.66 1shk s THR 77 N 0.24 3.26 0.59 0.00 -4.23 -0.95 -1.79 115.64 112.75 1shk s THR 77 Ca 0.28 -1.49 -0.19 0.00 -1.18 0.00 0.00 61.69 59.11 1shk s THR 77 Cb -0.16 -2.58 -0.04 0.00 1.34 0.00 0.00 72.50 71.06 1shk s THR 77 CO 0.13 -0.01 1.20 -0.83 -0.54 0.00 0.00 174.62 174.57 1shk s GLY 78 N -2.55 2.74 0.17 3.99 0.00 -1.26 -4.75 107.32 105.65 1shk s GLY 78 Ca 0.23 1.00 -0.27 0.00 0.00 0.00 0.00 44.72 45.68 1shk s GLY 78 CO 0.14 1.39 1.56 -1.33 0.00 0.00 0.00 173.10 174.86 1shk h GLY 79 N 0.94 -0.58 0.82 0.20 0.00 -1.92 -1.11 103.07 101.41 1shk h GLY 79 Ca -0.50 0.63 0.00 0.00 0.00 0.00 0.00 47.33 47.45 1shk h GLY 79 CO 0.55 -0.12 0.00 0.61 0.00 0.00 0.00 176.54 177.58 1shk n GLY 80 N -1.38 -0.55 0.31 4.60 0.00 -1.26 -3.61 105.19 103.30 1shk n GLY 80 Ca 0.01 -0.09 0.07 0.00 0.00 0.00 0.00 46.02 46.01 1shk n GLY 80 CO 0.00 0.00 0.00 1.98 0.00 0.00 0.00 173.32 175.30 1shk h MET 81 N 0.00 0.40 0.00 1.61 -1.53 -1.56 -1.04 114.93 112.82 1shk h MET 81 Ca 0.00 -0.02 0.00 0.00 -3.44 0.00 0.00 59.70 56.24 1shk h MET 81 Cb 0.00 -0.09 0.00 0.00 -0.55 0.00 0.00 31.60 30.96 1shk h MET 81 CO 0.00 0.27 0.00 1.33 0.14 0.00 0.00 176.91 178.65 1shk n VAL 82 N -4.48 0.30 -0.33 -5.77 0.24 -1.24 -3.70 118.33 103.35 1shk n VAL 82 Ca 0.04 0.08 -0.02 0.00 -2.04 0.00 0.00 64.34 62.39 1shk n VAL 82 Cb 0.14 -0.66 0.13 0.00 -1.47 0.00 0.00 33.84 31.99 1shk n VAL 82 CO 0.00 0.00 0.00 -0.07 -2.14 0.00 0.00 176.83 174.62 1shk h LEU 83 N 0.00 1.09 -9.55 1.34 3.38 -1.47 -3.43 115.31 106.67 1shk h LEU 83 Ca 0.00 -0.05 -0.53 0.00 0.09 0.00 0.00 57.88 57.39 1shk h LEU 83 Cb 0.39 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.84 1shk h LEU 83 CO 0.00 0.81 0.25 -0.76 0.09 0.00 0.00 178.44 178.84 1shk s LEU 84 N -10.00 4.47 0.29 1.67 1.43 -1.24 -4.93 118.68 110.37 1shk s LEU 84 Ca -0.12 1.61 -0.02 0.00 -1.03 0.00 0.00 54.13 54.56 1shk s LEU 84 Cb 0.18 -3.40 0.42 0.00 0.03 0.00 0.00 46.19 43.42 1shk s LEU 84 CO 0.81 -0.02 1.94 -0.08 0.23 0.00 0.00 176.35 179.23 1shk h GLU 85 N 5.63 1.07 -0.35 1.70 4.22 -1.92 -0.90 114.58 124.02 1shk h GLU 85 Ca -0.43 -0.09 -0.04 0.00 0.08 0.00 0.00 59.36 58.88 1shk h GLU 85 Cb 1.21 -0.23 -0.02 0.00 0.50 0.00 0.00 28.75 30.21 1shk h GLU 85 CO 0.71 0.74 0.05 0.37 -2.18 0.00 0.00 179.01 178.70 1shk h GLN 86 N 1.09 0.53 -0.30 1.92 4.15 -1.96 0.54 115.11 121.09 1shk h GLN 86 Ca 0.29 -0.10 -0.12 0.00 0.77 0.00 0.00 58.65 59.49 1shk h GLN 86 Cb -0.06 -0.09 -0.00 0.00 0.21 0.00 0.00 27.48 27.54 1shk h GLN 86 CO -0.06 0.52 -0.29 -0.91 -1.93 0.00 0.00 178.83 176.17 1shk h ASN 87 N 0.52 0.77 -0.43 -0.69 2.35 -1.46 0.11 115.58 116.74 1shk h ASN 87 Ca 0.12 -0.47 -0.02 0.00 -0.55 0.00 0.00 56.30 55.38 1shk h ASN 87 Cb 0.26 -0.22 -0.02 0.00 0.05 0.00 0.00 38.32 38.39 1shk h ASN 87 CO 0.00 1.08 0.20 0.03 -1.65 0.00 0.00 177.43 177.08 1shk h ARG 88 N 0.47 0.63 -0.00 0.81 3.08 -0.97 -1.65 114.38 116.74 1shk h ARG 88 Ca 0.05 -0.10 0.00 0.00 0.07 0.00 0.00 59.98 60.00 1shk h ARG 88 Cb 0.86 -0.11 -0.00 0.00 0.08 0.00 0.00 29.97 30.79 1shk h ARG 88 CO 0.07 0.56 -0.02 0.37 -1.07 0.00 0.00 179.97 179.88 1shk h GLN 89 N 0.56 -0.03 -0.42 0.04 5.75 -0.91 -2.44 115.11 117.65 1shk h GLN 89 Ca 0.15 0.00 0.04 0.00 -0.15 0.00 0.00 58.65 58.69 1shk h GLN 89 Cb 0.15 0.01 -0.04 0.00 1.07 0.00 0.00 27.48 28.66 1shk h GLN 89 CO -0.02 -0.02 0.19 0.35 -2.65 0.00 0.00 178.83 176.68 1shk h PHE 90 N -0.03 0.34 0.09 3.99 3.57 -0.62 0.11 116.94 124.39 1shk h PHE 90 Ca 0.01 0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.53 1shk h PHE 90 Cb 0.04 -0.09 -0.01 0.00 2.79 0.00 0.00 35.95 38.68 1shk h PHE 90 CO -0.10 0.16 -0.10 0.52 -2.23 0.00 0.00 178.31 176.56 1shk h MET 91 N 0.38 -0.21 0.00 1.11 2.86 -1.11 0.13 114.93 118.10 1shk h MET 91 Ca 0.19 0.01 -0.09 0.00 -2.06 0.00 0.00 59.70 57.76 1shk h MET 91 Cb 0.13 0.05 -0.01 0.00 0.06 0.00 0.00 31.60 31.83 1shk h MET 91 CO -0.16 -0.14 -0.42 0.00 1.06 0.00 0.00 176.91 177.25 1shk h ARG 92 N -0.22 0.00 -0.00 1.72 3.08 -1.30 0.15 114.38 117.80 1shk h ARG 92 Ca 0.01 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.06 1shk h ARG 92 Cb 0.22 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.27 1shk h ARG 92 CO -0.04 0.42 -0.04 0.00 -1.07 0.00 0.00 179.97 179.24 1shk n ALA 93 N -2.44 2.57 0.00 0.04 0.00 0.01 -4.00 120.51 116.69 1shk n ALA 93 Ca -0.02 -0.18 0.00 0.00 0.00 0.00 0.00 53.44 53.25 1shk n ALA 93 Cb 0.45 -1.44 0.00 0.00 0.00 0.00 0.00 19.45 18.46 1shk n ALA 93 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1shk n HIS 94 N -1.22 0.00 -0.93 0.00 8.25 0.43 -5.01 115.22 116.73 1shk n HIS 94 Ca 0.14 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.60 1shk n HIS 94 Cb 0.26 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.37 1shk n HIS 94 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1shk n GLY 95 N 1.57 3.43 3.13 -1.41 0.00 0.49 -4.41 105.19 108.00 1shk n GLY 95 Ca 0.00 -0.44 -0.28 0.00 0.00 0.00 0.00 46.02 45.29 1shk n GLY 95 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1shk s THR 96 N -0.90 1.61 -0.16 2.61 2.01 -0.68 -4.51 115.64 115.62 1shk s THR 96 Ca 0.00 -0.77 -0.04 0.00 0.31 0.00 0.00 61.69 61.20 1shk s THR 96 Cb 0.00 -1.41 -0.02 0.00 0.01 0.00 0.00 72.50 71.07 1shk s THR 96 CO 0.00 0.46 -0.04 -0.69 -0.69 0.00 0.00 174.62 173.66 1shk s VAL 97 N 0.43 3.79 -0.18 3.82 1.01 -1.26 -0.10 120.40 127.91 1shk s VAL 97 Ca -0.15 -0.39 -0.02 0.00 0.00 0.00 0.00 61.98 61.42 1shk s VAL 97 Cb -0.16 -2.67 -0.01 0.00 0.00 0.00 0.00 36.38 33.54 1shk s VAL 97 CO 0.06 0.48 -0.10 -0.69 0.00 0.00 0.00 175.10 174.85 1shk s VAL 98 N 0.51 3.08 -0.33 2.92 1.01 -0.17 0.06 120.40 127.48 1shk s VAL 98 Ca -0.04 -0.62 -0.14 0.00 0.00 0.00 0.00 61.98 61.19 1shk s VAL 98 Cb -0.14 -2.35 -0.02 0.00 0.00 0.00 0.00 36.38 33.87 1shk s VAL 98 CO 0.03 0.48 0.30 -0.47 0.00 0.00 0.00 175.10 175.43 1shk s TYR 99 N 1.00 3.22 -0.88 5.22 5.04 -0.07 -0.83 117.35 130.05 1shk s TYR 99 Ca -0.01 -0.03 -0.22 0.00 -2.44 0.00 0.00 57.07 54.37 1shk s TYR 99 Cb -0.15 -2.55 0.08 0.00 0.35 0.00 0.00 41.96 39.69 1shk s TYR 99 CO -0.01 -0.35 1.22 -0.51 -1.34 0.00 0.00 175.55 174.56 1shk s LEU 100 N 1.88 4.17 0.08 6.97 1.43 -0.57 -1.51 118.68 131.13 1shk s LEU 100 Ca 0.09 -1.43 -0.25 0.00 -1.03 0.00 0.00 54.13 51.51 1shk s LEU 100 Cb -0.17 -2.48 -0.06 0.00 0.03 0.00 0.00 46.19 43.51 1shk s LEU 100 CO 0.11 -1.39 0.77 0.12 0.23 0.00 0.00 176.35 176.20 1shk s PHE 101 N 4.10 3.79 -0.12 0.29 5.36 -0.04 -4.60 117.98 126.76 1shk s PHE 101 Ca 0.35 1.52 -0.20 0.00 -0.96 0.00 0.00 56.93 57.64 1shk s PHE 101 Cb -0.06 -2.81 0.05 0.00 -0.34 0.00 0.00 43.02 39.86 1shk s PHE 101 CO -0.02 0.34 0.51 0.00 -1.46 0.00 0.00 175.22 174.58 1shk s ALA 102 N -0.36 -1.28 0.69 11.12 0.00 -1.26 -0.09 121.76 130.60 1shk s ALA 102 Ca 0.38 1.15 -0.15 0.00 0.00 0.00 0.00 51.96 53.34 1shk s ALA 102 Cb -0.21 -0.43 0.02 0.00 0.00 0.00 0.00 23.12 22.50 1shk s ALA 102 CO 0.24 -0.28 1.18 -2.14 0.00 0.00 0.00 175.76 174.76 1shk s PRO 103 N -0.46 2.42 0.23 0.00 0.02 -1.26 -4.79 135.00 131.16 1shk s PRO 103 Ca -0.06 1.66 -0.06 0.00 0.02 0.00 0.00 61.00 62.56 1shk s PRO 103 Cb -0.03 -1.88 0.36 0.00 0.02 0.00 0.00 34.50 32.97 1shk s PRO 103 CO 0.04 -1.60 1.77 0.00 -0.33 0.00 0.00 177.00 176.88 1shk h ALA 104 N -0.08 1.01 -0.44 -1.55 0.00 -1.94 0.26 119.26 116.52 1shk h ALA 104 Ca -0.48 0.06 0.08 0.00 0.00 0.00 0.00 54.91 54.58 1shk h ALA 104 Cb 1.28 -0.03 -0.07 0.00 0.00 0.00 0.00 17.79 18.97 1shk h ALA 104 CO 0.51 -0.07 0.02 0.93 0.00 0.00 0.00 179.25 180.65 1shk h GLU 105 N 0.58 0.13 -0.43 0.00 3.07 -1.92 1.06 114.58 117.08 1shk h GLU 105 Ca 0.36 -0.01 -0.12 0.00 -0.50 0.00 0.00 59.36 59.09 1shk h GLU 105 Cb 0.41 -0.03 -0.01 0.00 -0.84 0.00 0.00 28.75 28.28 1shk h GLU 105 CO -0.29 0.09 -0.22 1.49 -1.40 0.00 0.00 179.01 178.67 1shk h GLU 106 N 0.13 0.86 -0.29 2.33 4.57 -1.66 0.38 114.58 120.90 1shk h GLU 106 Ca 0.22 -0.36 -0.02 0.00 -1.18 0.00 0.00 59.36 58.02 1shk h GLU 106 Cb 0.31 -0.04 -0.01 0.00 -0.16 0.00 0.00 28.75 28.85 1shk h GLU 106 CO -0.34 1.00 0.10 -0.07 -1.18 0.00 0.00 179.01 178.52 1shk h LEU 107 N 0.75 0.42 -0.21 1.64 3.38 0.03 -2.41 115.31 118.90 1shk h LEU 107 Ca 0.10 -0.19 0.03 0.00 0.09 0.00 0.00 57.88 57.91 1shk h LEU 107 Cb 0.76 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 41.37 1shk h LEU 107 CO 0.06 0.49 0.01 0.00 0.09 0.00 0.00 178.44 179.10 1shk h ALA 108 N 0.94 0.19 -0.69 1.53 0.00 0.14 -2.39 119.26 118.97 1shk h ALA 108 Ca 0.10 0.05 0.15 0.00 0.00 0.00 0.00 54.91 55.21 1shk h ALA 108 Cb 0.22 0.08 -0.12 0.00 0.00 0.00 0.00 17.79 17.97 1shk h ALA 108 CO -0.01 -0.42 0.00 1.37 0.00 0.00 0.00 179.25 180.20 1shk h LEU 109 N 0.08 -0.31 -8.37 0.00 -0.00 0.08 -3.26 115.31 103.53 1shk h LEU 109 Ca 0.10 0.17 -0.43 0.00 -0.00 0.00 0.00 57.88 57.72 1shk h LEU 109 Cb 0.11 0.31 -0.04 0.00 -0.00 0.00 0.00 40.66 41.04 1shk h LEU 109 CO -0.15 -0.15 1.12 -0.13 -0.00 0.00 0.00 178.44 179.13 1shk s ARG 110 N -6.13 2.67 0.00 0.17 0.52 -0.90 -4.42 118.95 110.85 1shk s ARG 110 Ca -0.13 0.17 0.00 0.00 -0.52 0.00 0.00 55.73 55.25 1shk s ARG 110 Cb 0.21 -4.66 0.00 0.00 0.52 0.00 0.00 34.95 31.02 1shk s ARG 110 CO 0.75 -2.92 0.00 1.47 0.02 0.00 0.00 175.30 174.62 1shk n LEU 111 N 12.87 0.00 -1.52 2.53 -0.00 -1.23 -4.87 117.00 124.78 1shk n LEU 111 Ca 0.27 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.28 1shk n LEU 111 Cb 0.50 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.92 1shk n LEU 111 CO 0.67 0.00 0.17 0.00 -0.00 0.00 0.00 177.39 178.23 1shk n GLN 112 N -1.49 0.22 -0.21 1.47 1.13 -1.26 -5.22 117.38 112.02 1shk n GLN 112 Ca 0.00 0.00 -0.01 0.00 -1.94 0.00 0.00 57.00 55.05 1shk n GLN 112 Cb 0.27 -1.39 0.02 0.00 0.11 0.00 0.00 30.24 29.25 1shk n GLN 112 CO 0.00 0.00 0.00 -2.13 -1.44 0.00 0.00 177.06 173.49 1shk n ARG 126 N 1.48 -0.13 -1.97 -1.09 0.63 -1.26 -5.29 116.66 109.02 1shk n ARG 126 Ca 0.00 0.83 -0.39 0.00 -0.92 0.00 0.00 57.85 57.37 1shk n ARG 126 Cb 0.11 -1.24 0.00 0.00 0.45 0.00 0.00 32.46 31.79 1shk n ARG 126 CO 0.00 0.00 0.00 -1.25 -2.51 0.00 0.00 177.63 173.87 1shk s PRO 127 N -5.51 3.81 0.41 -0.14 0.04 -1.26 -4.89 135.00 127.47 1shk s PRO 127 Ca -0.07 2.21 0.08 0.00 0.04 0.00 0.00 61.00 63.26 1shk s PRO 127 Cb 0.11 -2.67 0.88 0.00 0.04 0.00 0.00 34.50 32.86 1shk s PRO 127 CO 0.39 -0.64 2.04 0.97 0.04 0.00 0.00 177.00 179.79 1shk h ILE 128 N 2.31 1.11 -0.53 0.56 6.09 -1.99 -2.41 117.51 122.64 1shk h ILE 128 Ca -0.50 -0.27 -0.12 0.00 -1.37 0.00 0.00 64.86 62.60 1shk h ILE 128 Cb 1.26 0.65 -0.02 0.00 0.47 0.00 0.00 36.82 39.18 1shk h ILE 128 CO 0.62 0.12 -0.12 0.00 -3.07 0.00 0.00 178.15 175.69 1shk h ALA 129 N 1.74 0.73 -0.04 0.18 0.00 -1.90 -1.68 119.26 118.30 1shk h ALA 129 Ca 0.12 -0.36 -0.15 0.00 0.00 0.00 0.00 54.91 54.52 1shk h ALA 129 Cb 0.01 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 1shk h ALA 129 CO -0.02 0.66 -0.66 1.05 0.00 0.00 0.00 179.25 180.28 1shk h GLU 130 N 0.90 0.15 0.07 0.00 -0.00 -1.87 -1.29 114.58 112.54 1shk h GLU 130 Ca 0.14 -0.12 -0.00 0.00 -0.00 0.00 0.00 59.36 59.37 1shk h GLU 130 Cb 0.69 0.02 0.00 0.00 -0.00 0.00 0.00 28.75 29.47 1shk h GLU 130 CO 0.05 0.76 -0.03 1.49 -0.00 0.00 0.00 179.01 181.28 1shk h GLU 131 N 0.11 -0.09 -0.72 1.06 4.81 -1.33 -2.30 114.58 116.12 1shk h GLU 131 Ca -0.01 0.01 -0.03 0.00 -0.13 0.00 0.00 59.36 59.20 1shk h GLU 131 Cb 1.18 0.02 -0.03 0.00 0.63 0.00 0.00 28.75 30.55 1shk h GLU 131 CO 0.10 0.27 0.33 0.52 -0.73 0.00 0.00 179.01 179.50 1shk h MET 132 N -0.46 1.03 -0.73 1.92 2.86 -1.28 -0.14 114.93 118.13 1shk h MET 132 Ca -0.01 -0.15 -0.03 0.00 -2.06 0.00 0.00 59.70 57.46 1shk h MET 132 Cb 0.40 -0.19 -0.03 0.00 0.06 0.00 0.00 31.60 31.84 1shk h MET 132 CO 0.02 0.80 0.36 1.49 1.06 0.00 0.00 176.91 180.63 1shk h GLU 133 N 1.02 1.05 -0.07 1.72 4.81 -1.19 -0.35 114.58 121.57 1shk h GLU 133 Ca 0.25 -0.15 -0.01 0.00 -0.13 0.00 0.00 59.36 59.31 1shk h GLU 133 Cb 0.12 -0.19 -0.00 0.00 0.63 0.00 0.00 28.75 29.31 1shk h GLU 133 CO -0.03 0.82 -0.00 0.00 -0.73 0.00 0.00 179.01 179.06 1shk h ALA 134 N 1.18 0.10 -0.07 2.92 0.00 -0.76 -0.22 119.26 122.41 1shk h ALA 134 Ca 0.25 -0.18 0.04 0.00 0.00 0.00 0.00 54.91 55.02 1shk h ALA 134 Cb 0.11 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 17.82 1shk h ALA 134 CO -0.03 -0.21 -0.22 0.28 0.00 0.00 0.00 179.25 179.07 1shk h VAL 135 N -0.17 0.47 -0.69 0.00 2.07 -0.77 -2.37 116.25 114.81 1shk h VAL 135 Ca 0.02 0.00 -0.07 0.00 0.82 0.00 0.00 66.70 67.47 1shk h VAL 135 Cb 0.36 0.47 -0.03 0.00 -1.52 0.00 0.00 31.29 30.57 1shk h VAL 135 CO 0.00 0.00 0.16 -0.07 0.02 0.00 0.00 177.57 177.69 1shk h LEU 136 N -0.31 1.03 -0.76 2.57 3.38 -1.06 0.34 115.31 120.51 1shk h LEU 136 Ca 0.08 -0.22 0.12 0.00 0.09 0.00 0.00 57.88 57.95 1shk h LEU 136 Cb 0.43 -0.27 -0.08 0.00 0.09 0.00 0.00 40.66 40.82 1shk h LEU 136 CO -0.25 0.99 0.36 -0.09 0.09 0.00 0.00 178.44 179.55 1shk h ARG 137 N 1.04 0.55 0.00 1.13 2.43 -0.73 -0.70 114.38 118.10 1shk h ARG 137 Ca 0.22 -0.03 -0.26 0.00 -0.81 0.00 0.00 59.98 59.09 1shk h ARG 137 Cb 0.37 -0.12 -0.04 0.00 -0.42 0.00 0.00 29.97 29.75 1shk h ARG 137 CO 0.00 0.36 -1.57 0.93 -1.51 0.00 0.00 179.97 178.18 1shk h GLU 138 N 0.57 0.00 -0.00 0.20 4.39 -0.91 -3.39 114.58 115.43 1shk h GLU 138 Ca 0.40 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.10 1shk h GLU 138 Cb 0.52 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.17 1shk h GLU 138 CO -0.33 0.51 -0.83 0.54 -1.16 0.00 0.00 179.01 177.74 1shk n ARG 139 N -3.06 0.22 -0.11 2.33 1.74 0.06 -4.44 116.66 113.41 1shk n ARG 139 Ca -0.14 -0.18 -0.05 0.00 -0.77 0.00 0.00 57.85 56.71 1shk n ARG 139 Cb 1.00 -1.50 0.02 0.00 -1.02 0.00 0.00 32.46 30.97 1shk n ARG 139 CO 0.00 0.00 0.00 1.49 -1.52 0.00 0.00 177.63 177.60 1shk h GLU 140 N 0.44 0.08 -0.52 5.56 4.57 -1.33 0.04 114.58 123.41 1shk h GLU 140 Ca 0.00 -0.00 0.09 0.00 -1.18 0.00 0.00 59.36 58.27 1shk h GLU 140 Cb 0.54 -0.02 -0.03 0.00 -0.16 0.00 0.00 28.75 29.09 1shk h GLU 140 CO 0.00 0.05 0.36 0.00 -1.18 0.00 0.00 179.01 178.24 1shk h ALA 141 N 1.33 2.06 -0.12 2.92 0.00 -1.83 -0.54 119.26 123.09 1shk h ALA 141 Ca 0.18 -0.01 -0.08 0.00 0.00 0.00 0.00 54.91 55.00 1shk h ALA 141 Cb 0.26 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.99 1shk h ALA 141 CO -0.32 -0.18 -0.24 -0.07 0.00 0.00 0.00 179.25 178.44 1shk h LEU 142 N 0.32 0.42 -0.29 0.00 3.38 -1.30 0.42 115.31 118.27 1shk h LEU 142 Ca 0.24 -0.56 0.03 0.00 0.09 0.00 0.00 57.88 57.68 1shk h LEU 142 Cb 0.52 -0.12 -0.03 0.00 0.09 0.00 0.00 40.66 41.12 1shk h LEU 142 CO -0.06 0.90 0.09 1.88 0.09 0.00 0.00 178.44 181.35 1shk h TYR 143 N -0.05 0.17 -0.74 1.13 0.05 -0.71 -1.80 116.97 115.02 1shk h TYR 143 Ca 0.00 0.02 -0.05 0.00 0.05 0.00 0.00 58.73 58.74 1shk h TYR 143 Cb 0.83 -0.03 -0.03 0.00 1.01 0.00 0.00 36.73 38.51 1shk h TYR 143 CO 0.10 0.07 0.25 1.96 -1.05 0.00 0.00 178.16 179.50 1shk h GLN 144 N 0.22 1.13 -0.91 4.88 1.08 -1.09 -0.79 115.11 119.63 1shk h GLN 144 Ca 0.13 -0.23 -0.01 0.00 -1.45 0.00 0.00 58.65 57.09 1shk h GLN 144 Cb 0.10 -0.17 -0.04 0.00 -0.05 0.00 0.00 27.48 27.32 1shk h GLN 144 CO -0.14 0.96 0.55 -0.44 -0.95 0.00 0.00 178.83 178.80 1shk h ASP 145 N 1.09 1.10 0.89 1.46 3.32 -0.50 -3.08 116.42 120.69 1shk h ASP 145 Ca 0.24 -0.07 -0.23 0.00 0.02 0.00 0.00 57.03 56.99 1shk h ASP 145 Cb 0.28 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.53 1shk h ASP 145 CO -0.01 0.85 -1.09 1.62 -1.72 0.00 0.00 179.24 178.88 1shk h VAL 146 N 1.26 1.62 -3.74 -1.35 3.04 -1.22 -3.47 116.25 112.40 1shk h VAL 146 Ca 0.33 -3.31 -0.52 0.00 -1.01 0.00 0.00 66.70 62.19 1shk h VAL 146 Cb -0.05 2.85 0.05 0.00 -2.01 0.00 0.00 31.29 32.13 1shk h VAL 146 CO -0.06 0.94 0.61 0.00 -1.01 0.00 0.00 177.57 178.04 1shk s ALA 147 N -2.69 3.49 -0.05 3.17 0.00 -0.31 -4.64 121.76 120.72 1shk s ALA 147 Ca -0.00 1.14 -0.00 0.00 0.00 0.00 0.00 51.96 53.10 1shk s ALA 147 Cb 0.09 -3.45 -0.26 0.00 0.00 0.00 0.00 23.12 19.51 1shk s ALA 147 CO 0.83 -0.51 0.66 0.45 0.00 0.00 0.00 175.76 177.20 1shk h HIS 148 N 3.97 0.35 -4.02 0.00 -0.00 -0.69 -3.48 115.15 111.28 1shk h HIS 148 Ca -0.47 -0.25 -0.47 0.00 -0.00 0.00 0.00 60.37 59.17 1shk h HIS 148 Cb 1.22 -0.01 -0.24 0.00 -0.00 0.00 0.00 27.41 28.38 1shk h HIS 148 CO 0.58 1.41 -0.80 0.71 -0.00 0.00 0.00 177.93 179.83 1shk s TYR 149 N -2.59 1.39 -0.04 2.45 2.02 -0.55 -5.03 117.35 114.99 1shk s TYR 149 Ca -0.12 -0.39 0.04 0.00 -0.37 0.00 0.00 57.07 56.23 1shk s TYR 149 Cb 0.07 -0.80 -0.00 0.00 -0.40 0.00 0.00 41.96 40.82 1shk s TYR 149 CO 0.82 0.07 -0.17 0.08 -1.57 0.00 0.00 175.55 174.78 1shk s VAL 150 N -1.00 1.43 0.03 0.71 1.01 -1.26 -0.89 120.40 120.43 1shk s VAL 150 Ca 0.02 -0.73 0.02 0.00 0.00 0.00 0.00 61.98 61.29 1shk s VAL 150 Cb -0.09 -1.23 -0.02 0.00 0.00 0.00 0.00 36.38 35.04 1shk s VAL 150 CO 0.02 0.41 -0.06 0.54 0.00 0.00 0.00 175.10 176.01 1shk s VAL 151 N -0.03 0.41 -0.42 2.92 0.11 -0.57 -4.96 120.40 117.86 1shk s VAL 151 Ca -0.02 -0.90 -0.29 0.00 -2.93 0.00 0.00 61.98 57.84 1shk s VAL 151 Cb -0.11 -0.48 0.01 0.00 -1.53 0.00 0.00 36.38 34.27 1shk s VAL 151 CO 0.02 -0.34 1.42 -0.62 -3.33 0.00 0.00 175.10 172.25 1shk s ASP 152 N -1.32 6.31 0.00 3.54 2.15 -1.26 -0.86 116.67 125.23 1shk s ASP 152 Ca -0.10 0.79 0.20 0.00 0.43 0.00 0.00 52.55 53.88 1shk s ASP 152 Cb -0.09 -2.54 0.75 0.00 -0.30 0.00 0.00 42.92 40.75 1shk s ASP 152 CO 0.00 -1.46 1.55 0.00 -0.17 0.00 0.00 175.17 175.09 1shk n ALA 153 N 8.91 2.52 1.23 3.66 0.00 0.88 -3.39 120.51 134.32 1shk n ALA 153 Ca 0.16 -0.50 0.13 0.00 0.00 0.00 0.00 53.44 53.24 1shk n ALA 153 Cb 0.48 -1.10 0.48 0.00 0.00 0.00 0.00 19.45 19.31 1shk n ALA 153 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1shk n THR 154 N 0.27 0.00 -1.52 0.00 -2.24 -1.26 -4.83 114.28 104.70 1shk n THR 154 Ca 0.16 -0.06 -0.31 0.00 -2.27 0.00 0.00 64.05 61.57 1shk n THR 154 Cb 0.31 0.05 0.06 0.00 -2.10 0.00 0.00 70.33 68.66 1shk n THR 154 CO 0.00 0.00 0.00 -1.10 -0.57 0.00 0.00 175.07 173.40 1shk s GLN 155 N -2.65 2.70 0.64 -0.78 -0.21 -1.22 -5.02 119.66 113.12 1shk s GLN 155 Ca 0.22 0.94 -0.17 0.00 0.02 0.00 0.00 55.36 56.37 1shk s GLN 155 Cb 0.19 -1.96 -0.01 0.00 1.00 0.00 0.00 33.01 32.23 1shk s GLN 155 CO 0.54 -1.26 1.19 -2.14 -2.12 0.00 0.00 175.29 171.50 1shk s PRO 156 N -5.04 2.74 0.22 2.91 0.02 -1.26 -4.76 135.00 129.84 1shk s PRO 156 Ca 0.59 1.74 -0.11 0.00 0.02 0.00 0.00 61.00 63.24 1shk s PRO 156 Cb -0.15 -1.91 0.31 0.00 0.02 0.00 0.00 34.50 32.78 1shk s PRO 156 CO 0.55 -1.36 1.63 -1.35 -0.33 0.00 0.00 177.00 176.14 1shk h PRO 157 N 0.46 0.04 -0.18 5.54 0.11 -1.95 0.44 132.00 136.46 1shk h PRO 157 Ca -0.49 -0.00 -0.06 0.00 0.11 0.00 0.00 66.00 65.56 1shk h PRO 157 Cb 1.29 -0.01 -0.01 0.00 0.11 0.00 0.00 31.00 32.38 1shk h PRO 157 CO 0.54 0.03 -0.14 0.00 -0.21 0.00 0.00 178.00 178.22 1shk h ALA 158 N 1.66 1.43 -0.15 -0.75 0.00 -1.97 -0.41 119.26 119.07 1shk h ALA 158 Ca 0.35 -0.23 -0.16 0.00 0.00 0.00 0.00 54.91 54.87 1shk h ALA 158 Cb 0.56 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.25 1shk h ALA 158 CO -0.66 0.40 -0.58 0.00 0.00 0.00 0.00 179.25 178.41 1shk h ALA 159 N 1.58 0.71 -0.34 0.00 0.00 -1.29 -2.13 119.26 117.80 1shk h ALA 159 Ca 0.05 -0.53 -0.02 0.00 0.00 0.00 0.00 54.91 54.41 1shk h ALA 159 Cb 0.42 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 1shk h ALA 159 CO 0.02 0.70 0.13 0.82 0.00 0.00 0.00 179.25 180.93 1shk h ILE 160 N 0.36 1.19 -0.52 0.00 2.04 -0.57 -1.19 117.51 118.81 1shk h ILE 160 Ca -0.00 -0.59 0.01 0.00 1.00 0.00 0.00 64.86 65.28 1shk h ILE 160 Cb 1.12 0.95 -0.03 0.00 -0.74 0.00 0.00 36.82 38.13 1shk h ILE 160 CO 0.11 0.21 0.33 0.58 0.00 0.00 0.00 178.15 179.38 1shk h VAL 161 N 0.39 1.10 -0.49 1.67 2.07 -1.07 0.15 116.25 120.07 1shk h VAL 161 Ca 0.11 -0.23 0.00 0.00 0.82 0.00 0.00 66.70 67.40 1shk h VAL 161 Cb 0.20 0.37 -0.02 0.00 -1.52 0.00 0.00 31.29 30.31 1shk h VAL 161 CO -0.01 0.12 0.31 0.00 0.02 0.00 0.00 177.57 178.02 1shk h GLU 163 N 0.66 0.42 -0.61 0.00 4.81 -0.85 -2.46 114.58 116.56 1shk h GLU 163 Ca 0.18 -0.06 -0.00 0.00 -0.13 0.00 0.00 59.36 59.34 1shk h GLU 163 Cb -0.04 -0.08 -0.03 0.00 0.63 0.00 0.00 28.75 29.23 1shk h GLU 163 CO -0.04 0.40 0.36 -0.07 -0.73 0.00 0.00 179.01 178.94 1shk h LEU 164 N 0.34 0.73 -1.18 1.64 3.38 -0.41 -0.65 115.31 119.17 1shk h LEU 164 Ca 0.10 -0.06 0.05 0.00 0.09 0.00 0.00 57.88 58.06 1shk h LEU 164 Cb 0.12 -0.18 -0.05 0.00 0.09 0.00 0.00 40.66 40.63 1shk h LEU 164 CO -0.01 0.58 0.57 0.24 0.09 0.00 0.00 178.44 179.90 1shk h MET 165 N 0.82 1.00 0.33 1.13 2.86 -0.97 0.22 114.93 120.32 1shk h MET 165 Ca 0.22 -0.06 -0.02 0.00 -2.06 0.00 0.00 59.70 57.78 1shk h MET 165 Cb -0.01 -0.22 0.00 0.00 0.06 0.00 0.00 31.60 31.42 1shk h MET 165 CO -0.04 0.66 -0.16 0.37 1.06 0.00 0.00 176.91 178.80 1shk h GLN 166 N 1.03 -0.42 -0.18 1.72 5.75 -0.92 0.31 115.11 122.39 1shk h GLN 166 Ca 0.36 0.03 -0.13 0.00 -0.15 0.00 0.00 58.65 58.75 1shk h GLN 166 Cb 0.12 0.10 -0.01 0.00 1.07 0.00 0.00 27.48 28.75 1shk h GLN 166 CO -0.12 -0.10 -0.46 1.79 -2.65 0.00 0.00 178.83 177.29 1shk h THR 167 N -0.84 1.32 0.00 2.39 1.35 -0.92 -2.56 112.91 113.65 1shk h THR 167 Ca -0.05 -1.66 0.00 0.00 -0.55 0.00 0.00 66.41 64.15 1shk h THR 167 Cb 0.52 1.69 0.00 0.00 -1.73 0.00 0.00 68.15 68.63 1shk h THR 167 CO 0.07 0.51 0.00 0.23 -0.25 0.00 0.00 175.52 176.09 1shk n MET 168 N -3.99 0.17 -3.23 4.72 2.81 0.76 -4.95 117.12 113.40 1shk n MET 168 Ca -0.02 0.15 -0.13 0.00 -1.81 0.00 0.00 57.70 55.89 1shk n MET 168 Cb 0.54 -1.70 0.06 0.00 -0.71 0.00 0.00 33.22 31.41 1shk n MET 168 CO 0.00 0.00 0.00 0.54 1.51 0.00 0.00 175.97 178.02 1shk n ARG 169 N -2.00 -2.06 -4.39 0.03 1.74 -0.59 -4.99 116.66 104.41 1shk n ARG 169 Ca 0.06 0.96 -0.28 0.00 -0.77 0.00 0.00 57.85 57.82 1shk n ARG 169 Cb 0.39 -5.76 -0.13 0.00 -1.02 0.00 0.00 32.46 25.94 1shk n ARG 169 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 1shk s LEU 170 N -5.20 2.35 0.20 0.55 1.43 0.99 -3.71 118.68 115.30 1shk s LEU 170 Ca 0.38 -0.77 0.25 0.00 -1.03 0.00 0.00 54.13 52.96 1shk s LEU 170 Cb -0.05 -1.17 0.54 0.00 0.03 0.00 0.00 46.19 45.54 1shk s LEU 170 CO 0.75 0.15 1.55 1.55 0.23 0.00 0.00 176.35 180.57 1shk h PRO 171 N 3.73 0.00 0.00 1.29 0.14 -1.96 -3.43 132.00 131.77 1shk h PRO 171 Ca -0.49 0.00 0.00 0.00 0.14 0.00 0.00 66.00 65.65 1shk h PRO 171 Cb 1.18 0.00 0.00 0.00 0.14 0.00 0.00 31.00 32.32 1shk h PRO 171 CO 0.41 0.00 0.00 0.00 0.14 0.00 0.00 178.00 178.55