#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2h3n h VAL 3 N 0.00 0.05 -2.88 0.52 2.07 -1.97 -3.43 116.25 110.60 2h3n h VAL 3 Ca 0.00 -0.35 -0.63 0.00 0.82 0.00 0.00 66.70 66.54 2h3n h VAL 3 Cb 0.00 0.06 -0.06 0.00 -1.52 0.00 0.00 31.29 29.78 2h3n h VAL 3 CO 0.00 0.01 -0.37 -0.76 0.02 0.00 0.00 177.57 176.47 2h3n s LEU 4 N -9.51 4.39 -0.06 2.57 1.02 -1.26 -1.19 118.68 114.63 2h3n s LEU 4 Ca -0.13 0.62 0.02 0.00 0.02 0.00 0.00 54.13 54.66 2h3n s LEU 4 Cb 0.01 -2.55 0.01 0.00 0.02 0.00 0.00 46.19 43.69 2h3n s LEU 4 CO 0.41 0.29 -0.12 -2.28 0.02 0.00 0.00 176.35 174.67 2h3n s HIS 5 N -1.21 1.40 -0.04 0.29 5.65 -0.35 -4.98 115.29 116.06 2h3n s HIS 5 Ca 0.25 -0.50 -0.01 0.00 0.25 0.00 0.00 55.06 55.05 2h3n s HIS 5 Cb -0.14 -1.03 0.03 0.00 -1.18 0.00 0.00 32.58 30.26 2h3n s HIS 5 CO 0.13 -0.25 0.02 -0.65 -0.65 0.00 0.00 174.74 173.34 2h3n s GLN 6 N 0.60 0.19 -0.01 2.88 -0.21 -1.26 -2.10 119.66 119.75 2h3n s GLN 6 Ca -0.13 0.18 -0.33 0.00 0.02 0.00 0.00 55.36 55.10 2h3n s GLN 6 Cb -0.15 -0.53 -0.12 0.00 1.00 0.00 0.00 33.01 33.22 2h3n s GLN 6 CO 0.03 -0.22 1.84 -2.30 -2.12 0.00 0.00 175.29 172.52 2h3n n PRO 7 N 4.61 2.32 -0.34 2.91 -0.02 -1.26 -4.85 135.00 138.37 2h3n n PRO 7 Ca -0.18 0.85 0.23 0.00 -2.02 0.00 0.00 63.50 62.38 2h3n n PRO 7 Cb 0.50 -2.70 0.46 0.00 -0.02 0.00 0.00 33.50 31.74 2h3n n PRO 7 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 2h3n h PRO 8 N 8.77 0.36 -3.70 0.52 0.11 -2.00 -3.43 132.00 132.63 2h3n h PRO 8 Ca -0.48 -0.02 -0.15 0.00 0.11 0.00 0.00 66.00 65.46 2h3n h PRO 8 Cb 1.26 -0.08 -0.20 0.00 0.11 0.00 0.00 31.00 32.09 2h3n h PRO 8 CO 0.94 0.24 -0.56 0.00 -0.21 0.00 0.00 178.00 178.40 2h3n s ALA 9 N -5.67 -0.15 -0.07 -0.75 0.00 -1.26 -5.08 121.76 108.77 2h3n s ALA 9 Ca -0.10 -0.34 -0.21 0.00 0.00 0.00 0.00 51.96 51.31 2h3n s ALA 9 Cb 0.30 0.15 0.05 0.00 0.00 0.00 0.00 23.12 23.61 2h3n s ALA 9 CO 0.79 -0.21 0.48 -1.64 0.00 0.00 0.00 175.76 175.18 2h3n s MET 10 N -1.61 0.78 0.05 0.00 -1.94 -1.26 -5.18 119.30 110.13 2h3n s MET 10 Ca -0.14 0.19 -0.04 0.00 -1.71 0.00 0.00 55.69 53.99 2h3n s MET 10 Cb -0.07 0.36 -0.02 0.00 2.01 0.00 0.00 34.83 37.11 2h3n s MET 10 CO -0.00 -0.20 0.06 -1.54 -0.01 0.00 0.00 175.02 173.33 2h3n s SER 11 N -0.87 0.29 0.05 3.03 1.04 -1.26 -5.12 113.70 110.85 2h3n s SER 11 Ca -0.09 -0.74 -0.27 0.00 0.48 0.00 0.00 55.95 55.33 2h3n s SER 11 Cb -0.03 0.24 0.09 0.00 0.10 0.00 0.00 66.02 66.42 2h3n s SER 11 CO 0.05 -0.59 0.84 -0.55 0.98 0.00 0.00 173.24 173.97 2h3n s SER 12 N -2.57 -0.39 0.70 7.02 0.15 -1.26 -5.11 113.70 112.24 2h3n s SER 12 Ca 0.01 -0.05 -0.11 0.00 0.70 0.00 0.00 55.95 56.51 2h3n s SER 12 Cb 0.03 0.44 0.01 0.00 -1.71 0.00 0.00 66.02 64.80 2h3n s SER 12 CO -0.08 -0.73 1.06 0.00 1.20 0.00 0.00 173.24 174.70 2h3n s ALA 13 N -3.27 2.70 0.35 5.45 0.00 -1.26 -5.00 121.76 120.73 2h3n s ALA 13 Ca 0.05 -0.04 -0.28 0.00 0.00 0.00 0.00 51.96 51.69 2h3n s ALA 13 Cb -0.01 -3.13 -0.12 0.00 0.00 0.00 0.00 23.12 19.86 2h3n s ALA 13 CO -0.09 -1.21 1.34 1.28 0.00 0.00 0.00 175.76 177.08 2h3n n LEU 14 N -3.11 3.83 -0.23 0.00 4.77 -1.26 -2.36 117.00 118.64 2h3n n LEU 14 Ca 0.07 1.21 -0.03 0.00 -0.03 0.00 0.00 56.01 57.23 2h3n n LEU 14 Cb 0.54 -1.52 -0.01 0.00 -2.33 0.00 0.00 43.42 40.11 2h3n n LEU 14 CO 0.56 -0.33 -0.03 0.61 -1.33 0.00 0.00 177.39 176.87 2h3n n GLY 15 N 0.73 0.53 3.95 -0.72 0.00 0.26 -4.85 105.19 105.09 2h3n n GLY 15 Ca 0.04 -0.17 -0.20 0.00 0.00 0.00 0.00 46.02 45.70 2h3n n GLY 15 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2h3n s THR 16 N -1.77 2.59 -0.08 2.61 2.01 -0.99 -4.27 115.64 115.74 2h3n s THR 16 Ca 0.00 -1.18 0.02 0.00 0.31 0.00 0.00 61.69 60.85 2h3n s THR 16 Cb 0.00 -2.77 -0.02 0.00 0.01 0.00 0.00 72.50 69.72 2h3n s THR 16 CO 0.00 0.00 -0.14 -0.89 -0.69 0.00 0.00 174.62 172.90 2h3n s THR 17 N -2.49 3.08 0.06 -0.82 2.01 -1.26 -0.38 115.64 115.84 2h3n s THR 17 Ca 0.52 -0.70 0.02 0.00 0.31 0.00 0.00 61.69 61.84 2h3n s THR 17 Cb -0.06 -2.24 -0.03 0.00 0.01 0.00 0.00 72.50 70.19 2h3n s THR 17 CO 0.31 0.57 -0.08 -0.51 -0.69 0.00 0.00 174.62 174.22 2h3n s ILE 18 N -0.37 0.64 -0.12 1.82 2.07 -0.11 -4.97 121.20 120.16 2h3n s ILE 18 Ca 0.04 -1.29 0.01 0.00 -1.41 0.00 0.00 60.65 58.00 2h3n s ILE 18 Cb -0.12 -0.88 0.02 0.00 0.13 0.00 0.00 42.46 41.60 2h3n s ILE 18 CO 0.02 -0.47 -0.15 -0.60 -1.91 0.00 0.00 174.94 171.84 2h3n s ARG 19 N -2.07 2.21 0.20 3.50 3.52 -1.26 -0.77 118.95 124.28 2h3n s ARG 19 Ca -0.04 -0.55 -0.04 0.00 -0.13 0.00 0.00 55.73 54.96 2h3n s ARG 19 Cb -0.07 -1.94 -0.05 0.00 -1.56 0.00 0.00 34.95 31.33 2h3n s ARG 19 CO -0.00 -0.13 0.44 -0.51 -0.81 0.00 0.00 175.30 174.29 2h3n s LEU 20 N 1.17 4.20 -0.09 -0.88 1.02 0.68 -4.93 118.68 119.85 2h3n s LEU 20 Ca -0.03 0.61 0.03 0.00 0.02 0.00 0.00 54.13 54.77 2h3n s LEU 20 Cb -0.14 -3.37 0.01 0.00 0.02 0.00 0.00 46.19 42.70 2h3n s LEU 20 CO -0.05 -0.04 -0.20 -0.89 0.02 0.00 0.00 176.35 175.20 2h3n s THR 21 N -1.82 1.73 -0.29 5.49 2.01 -1.26 -2.24 115.64 119.26 2h3n s THR 21 Ca 0.42 -0.82 0.01 0.00 0.31 0.00 0.00 61.69 61.61 2h3n s THR 21 Cb -0.11 -1.52 0.06 0.00 0.01 0.00 0.00 72.50 70.94 2h3n s THR 21 CO 0.26 0.49 -0.04 0.00 -0.69 0.00 0.00 174.62 174.64 2h3n s THR 23 N 1.12 5.38 0.26 0.00 2.01 -0.89 0.39 115.64 123.91 2h3n s THR 23 Ca -0.04 0.33 -0.04 0.00 0.31 0.00 0.00 61.69 62.25 2h3n s THR 23 Cb -0.20 -3.52 -0.05 0.00 0.01 0.00 0.00 72.50 68.74 2h3n s THR 23 CO -0.04 0.45 0.51 -0.22 -0.69 0.00 0.00 174.62 174.63 2h3n s LEU 24 N 0.17 4.10 -0.69 4.42 2.96 -0.74 -1.21 118.68 127.69 2h3n s LEU 24 Ca 0.12 0.65 -0.26 0.00 -0.22 0.00 0.00 54.13 54.42 2h3n s LEU 24 Cb -0.12 -3.45 0.04 0.00 0.50 0.00 0.00 46.19 43.17 2h3n s LEU 24 CO 0.01 -0.15 1.16 -0.60 -1.32 0.00 0.00 176.35 175.45 2h3n s ARG 25 N -3.45 3.20 0.00 1.98 3.52 -0.34 -4.88 118.95 118.98 2h3n s ARG 25 Ca 0.43 -0.38 0.00 0.00 -0.13 0.00 0.00 55.73 55.64 2h3n s ARG 25 Cb -0.11 -4.17 0.00 0.00 -1.56 0.00 0.00 34.95 29.11 2h3n s ARG 25 CO 0.29 -1.98 0.00 -1.71 -0.81 0.00 0.00 175.30 171.09 2h3n n ASN 26 N 8.70 0.00 -0.93 -2.12 2.85 -1.26 -0.75 115.26 121.75 2h3n n ASN 26 Ca 0.01 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.48 2h3n n ASN 26 Cb 0.48 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.50 2h3n n ASN 26 CO 0.00 0.00 0.00 -0.90 -2.11 0.00 0.00 177.26 174.25 2h3n n ASP 27 N 0.00 2.26 -3.68 1.20 5.75 -1.26 -4.68 116.55 116.14 2h3n n ASP 27 Ca 0.00 -1.65 -0.11 0.00 -0.01 0.00 0.00 54.79 53.02 2h3n n ASP 27 Cb 0.00 -0.41 -0.09 0.00 -1.03 0.00 0.00 41.12 39.59 2h3n n ASP 27 CO 0.00 0.00 0.00 -1.00 -0.11 0.00 0.00 177.20 176.09 2h3n s HIS 28 N 0.02 -0.73 -0.42 2.11 3.76 0.07 -5.13 115.29 114.97 2h3n s HIS 28 Ca 0.00 1.59 -0.21 0.00 -0.15 0.00 0.00 55.06 56.29 2h3n s HIS 28 Cb 0.00 0.35 0.02 0.00 1.11 0.00 0.00 32.58 34.05 2h3n s HIS 28 CO 0.00 -0.37 0.66 0.34 -0.85 0.00 0.00 174.74 174.51 2h3n s ASP 29 N 1.04 6.36 0.09 1.40 2.15 -1.26 -4.76 116.67 121.69 2h3n s ASP 29 Ca -0.06 -0.19 0.17 0.00 0.43 0.00 0.00 52.55 52.90 2h3n s ASP 29 Cb -0.06 -2.33 0.71 0.00 -0.30 0.00 0.00 42.92 40.95 2h3n s ASP 29 CO -0.10 -0.75 1.52 0.00 -0.17 0.00 0.00 175.17 175.68 2h3n n ILE 30 N 5.82 1.01 0.49 4.11 3.06 -1.26 -2.39 119.36 130.20 2h3n n ILE 30 Ca -0.01 0.28 0.06 0.00 -2.50 0.00 0.00 62.75 60.58 2h3n n ILE 30 Cb 0.48 -1.11 0.29 0.00 0.54 0.00 0.00 39.64 39.85 2h3n n ILE 30 CO 0.00 0.00 0.00 0.61 -2.50 0.00 0.00 176.55 174.66 2h3n n GLY 31 N -0.14 -0.90 0.53 4.50 0.00 -1.26 -1.98 105.19 105.94 2h3n n GLY 31 Ca 0.03 -0.05 0.06 0.00 0.00 0.00 0.00 46.02 46.06 2h3n n GLY 31 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 173.32 174.87 2h3n n VAL 32 N -1.45 0.15 -4.43 1.61 3.14 -1.00 -5.00 118.33 111.34 2h3n n VAL 32 Ca 0.04 -0.58 -0.29 0.00 -2.96 0.00 0.00 64.34 60.55 2h3n n VAL 32 Cb 0.14 1.14 -0.13 0.00 -1.06 0.00 0.00 33.84 33.93 2h3n n VAL 32 CO 0.00 0.00 0.00 -0.31 -6.46 0.00 0.00 176.83 170.06 2h3n s TYR 33 N -1.03 2.32 0.23 1.45 1.51 -0.84 -4.91 117.35 116.09 2h3n s TYR 33 Ca 0.16 -0.38 -0.06 0.00 -1.01 0.00 0.00 57.07 55.79 2h3n s TYR 33 Cb 0.11 -1.27 -0.06 0.00 -0.11 0.00 0.00 41.96 40.63 2h3n s TYR 33 CO 0.16 0.32 0.49 -1.12 -1.11 0.00 0.00 175.55 174.29 2h3n s SER 34 N -1.99 6.50 -0.17 2.29 0.01 -1.11 -4.80 113.70 114.43 2h3n s SER 34 Ca 0.14 0.70 -0.04 0.00 1.31 0.00 0.00 55.95 58.06 2h3n s SER 34 Cb -0.10 -2.14 -0.03 0.00 0.21 0.00 0.00 66.02 63.97 2h3n s SER 34 CO 0.06 -0.08 -0.03 -0.69 0.41 0.00 0.00 173.24 172.91 2h3n s VAL 35 N -1.88 3.94 -0.13 3.43 1.01 -0.36 -3.00 120.40 123.40 2h3n s VAL 35 Ca 0.43 -0.34 -0.03 0.00 0.00 0.00 0.00 61.98 62.05 2h3n s VAL 35 Cb -0.11 -2.74 -0.03 0.00 0.00 0.00 0.00 36.38 33.50 2h3n s VAL 35 CO 0.26 0.48 -0.04 -0.31 0.00 0.00 0.00 175.10 175.49 2h3n s TYR 36 N 0.49 3.02 -0.04 5.22 1.51 0.89 -1.23 117.35 127.21 2h3n s TYR 36 Ca -0.03 -0.19 0.06 0.00 -1.01 0.00 0.00 57.07 55.90 2h3n s TYR 36 Cb -0.14 -1.90 -0.02 0.00 -0.11 0.00 0.00 41.96 39.79 2h3n s TYR 36 CO 0.03 0.08 -0.21 -1.58 -1.11 0.00 0.00 175.55 172.75 2h3n s TRP 37 N 0.04 2.50 0.03 2.71 0.52 -0.86 -0.13 118.94 123.74 2h3n s TRP 37 Ca 0.00 -0.43 0.03 0.00 0.02 0.00 0.00 56.10 55.73 2h3n s TRP 37 Cb -0.13 -1.58 -0.02 0.00 -1.15 0.00 0.00 33.47 30.59 2h3n s TRP 37 CO 0.03 -0.02 -0.10 0.71 0.02 0.00 0.00 176.95 177.59 2h3n s TYR 38 N -0.49 0.87 -0.05 -1.98 1.51 0.54 -1.34 117.35 116.41 2h3n s TYR 38 Ca 0.06 -0.32 0.04 0.00 -1.01 0.00 0.00 57.07 55.84 2h3n s TYR 38 Cb -0.11 -0.52 -0.03 0.00 -0.11 0.00 0.00 41.96 41.19 2h3n s TYR 38 CO 0.01 -0.01 -0.15 -1.14 -1.11 0.00 0.00 175.55 173.15 2h3n s GLN 39 N -0.97 2.50 -0.17 -0.62 0.74 -0.05 -1.05 119.66 120.04 2h3n s GLN 39 Ca -0.02 -0.71 -0.04 0.00 0.05 0.00 0.00 55.36 54.64 2h3n s GLN 39 Cb -0.07 -2.36 0.07 0.00 1.10 0.00 0.00 33.01 31.75 2h3n s GLN 39 CO 0.01 0.61 0.18 -1.14 -0.55 0.00 0.00 175.29 174.39 2h3n s GLN 40 N -0.69 0.12 0.24 1.67 0.74 -0.20 0.70 119.66 122.25 2h3n s GLN 40 Ca 0.11 0.24 -0.12 0.00 0.05 0.00 0.00 55.36 55.63 2h3n s GLN 40 Cb -0.11 -1.10 -0.08 0.00 1.10 0.00 0.00 33.01 32.83 2h3n s GLN 40 CO 0.01 -0.57 0.61 1.03 -0.55 0.00 0.00 175.29 175.82 2h3n s ARG 41 N 2.28 3.91 -0.15 1.67 0.52 -1.26 -1.23 118.95 124.68 2h3n s ARG 41 Ca 0.05 0.45 -0.39 0.00 -0.52 0.00 0.00 55.73 55.32 2h3n s ARG 41 Cb -0.15 -2.64 -0.16 0.00 0.52 0.00 0.00 34.95 32.52 2h3n s ARG 41 CO -0.10 0.30 1.63 -2.30 0.02 0.00 0.00 175.30 174.85 2h3n n PRO 42 N -0.01 1.23 -0.39 3.54 -0.02 -1.26 -0.86 135.00 137.23 2h3n n PRO 42 Ca 0.00 0.45 0.00 0.00 -2.02 0.00 0.00 63.50 61.93 2h3n n PRO 42 Cb 0.52 -2.13 0.00 0.00 -0.02 0.00 0.00 33.50 31.87 2h3n n PRO 42 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2h3n n GLY 43 N 3.70 0.71 3.35 -1.23 0.00 -1.26 -5.06 105.19 105.41 2h3n n GLY 43 Ca 0.24 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 46.07 2h3n n GLY 43 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2h3n s HIS 44 N -2.67 1.71 0.78 1.61 3.76 -0.04 -5.14 115.29 115.30 2h3n s HIS 44 Ca 0.00 -0.60 -0.11 0.00 -0.15 0.00 0.00 55.06 54.20 2h3n s HIS 44 Cb 0.00 -0.82 0.06 0.00 1.11 0.00 0.00 32.58 32.93 2h3n s HIS 44 CO 0.00 0.33 1.08 -2.14 -0.85 0.00 0.00 174.74 173.17 2h3n s PRO 45 N -3.66 2.23 0.55 8.40 0.02 -1.26 -4.58 135.00 136.70 2h3n s PRO 45 Ca 0.23 0.82 -0.20 0.00 0.02 0.00 0.00 61.00 61.87 2h3n s PRO 45 Cb -0.00 -1.92 -0.05 0.00 0.02 0.00 0.00 34.50 32.55 2h3n s PRO 45 CO 0.07 -1.56 1.22 -2.14 -0.33 0.00 0.00 177.00 174.26 2h3n s PRO 46 N -5.06 3.24 -0.11 5.54 0.02 -1.26 -4.65 135.00 132.72 2h3n s PRO 46 Ca 0.60 1.88 0.02 0.00 0.02 0.00 0.00 61.00 63.53 2h3n s PRO 46 Cb -0.15 -2.12 0.01 0.00 0.02 0.00 0.00 34.50 32.26 2h3n s PRO 46 CO 0.55 -1.01 -0.18 0.50 -0.33 0.00 0.00 177.00 176.53 2h3n s ARG 47 N -3.08 2.56 -0.06 5.54 3.52 0.22 -4.93 118.95 122.71 2h3n s ARG 47 Ca 0.72 -0.69 -0.30 0.00 -0.13 0.00 0.00 55.73 55.34 2h3n s ARG 47 Cb -0.31 -2.08 -0.05 0.00 -1.56 0.00 0.00 34.95 30.95 2h3n s ARG 47 CO 0.36 -0.00 1.52 0.12 -0.81 0.00 0.00 175.30 176.49 2h3n s PHE 48 N 0.80 2.37 -0.13 5.12 5.36 -1.26 -0.87 117.98 129.36 2h3n s PHE 48 Ca -0.09 0.50 -0.10 0.00 -0.96 0.00 0.00 56.93 56.28 2h3n s PHE 48 Cb -0.16 -3.78 -0.03 0.00 -0.34 0.00 0.00 43.02 38.71 2h3n s PHE 48 CO 0.00 -3.12 -0.19 1.28 -1.46 0.00 0.00 175.22 171.73 2h3n n LEU 49 N 6.56 1.68 -3.73 6.12 4.77 -0.45 -4.49 117.00 127.45 2h3n n LEU 49 Ca 0.16 0.55 -0.07 0.00 -0.03 0.00 0.00 56.01 56.62 2h3n n LEU 49 Cb 0.43 -0.82 -0.02 0.00 -2.33 0.00 0.00 43.42 40.68 2h3n n LEU 49 CO 0.60 -0.45 0.55 -1.48 -1.33 0.00 0.00 177.39 175.29 2h3n s LEU 50 N -7.87 -0.29 -0.06 2.23 0.05 -1.22 0.17 118.68 111.68 2h3n s LEU 50 Ca -0.16 -0.40 0.04 0.00 0.05 0.00 0.00 54.13 53.66 2h3n s LEU 50 Cb 0.02 2.48 0.00 0.00 -2.05 0.00 0.00 46.19 46.64 2h3n s LEU 50 CO 0.23 -1.09 -0.17 -0.60 -0.55 0.00 0.00 176.35 174.17 2h3n s ARG 51 N -3.63 2.02 -0.09 1.48 3.52 -0.10 -2.03 118.95 120.12 2h3n s ARG 51 Ca 0.09 -0.60 -0.03 0.00 -0.13 0.00 0.00 55.73 55.07 2h3n s ARG 51 Cb -0.03 -1.66 0.04 0.00 -1.56 0.00 0.00 34.95 31.74 2h3n s ARG 51 CO 0.01 0.16 0.06 -0.47 -0.81 0.00 0.00 175.30 174.24 2h3n s TYR 52 N 0.32 0.22 -0.18 5.12 5.04 -0.37 -1.49 117.35 126.02 2h3n s TYR 52 Ca -0.11 -0.01 -0.05 0.00 -2.44 0.00 0.00 57.07 54.47 2h3n s TYR 52 Cb -0.14 -0.61 -0.09 0.00 0.35 0.00 0.00 41.96 41.47 2h3n s TYR 52 CO 0.04 -0.32 -0.20 0.34 -1.34 0.00 0.00 175.55 174.07 2h3n n PHE 53 N 5.26 0.00 -3.83 4.97 7.35 -0.47 -1.23 117.46 129.52 2h3n n PHE 53 Ca -0.05 0.00 -0.08 0.00 -0.76 0.00 0.00 57.45 56.56 2h3n n PHE 53 Cb 0.50 -0.66 0.00 0.00 0.35 0.00 0.00 39.48 39.67 2h3n n PHE 53 CO 0.00 0.00 0.00 -1.54 -0.76 0.00 0.00 176.76 174.46 2h3n s SER 54 N -6.24 -0.13 0.63 -2.13 1.04 -0.65 -4.94 113.70 101.29 2h3n s SER 54 Ca -0.25 -0.86 0.36 0.00 0.48 0.00 0.00 55.95 55.69 2h3n s SER 54 Cb 0.08 0.78 2.10 0.00 0.10 0.00 0.00 66.02 69.08 2h3n s SER 54 CO 0.36 -1.49 2.31 1.56 0.98 0.00 0.00 173.24 176.95 2h3n h GLN 55 N 2.00 0.00 0.00 4.02 1.08 -1.99 -1.67 115.11 118.55 2h3n h GLN 55 Ca -0.26 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 56.94 2h3n h GLN 55 Cb 1.25 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.68 2h3n h GLN 55 CO 0.32 0.00 -0.97 0.45 -0.95 0.00 0.00 178.83 177.67 2h3n n SER 56 N -3.50 0.94 -3.53 1.46 2.88 -1.26 -4.80 113.62 105.80 2h3n n SER 56 Ca -0.03 -0.95 -0.29 0.00 -1.33 0.00 0.00 58.87 56.27 2h3n n SER 56 Cb 0.08 1.02 -0.13 0.00 -0.75 0.00 0.00 64.21 64.43 2h3n n SER 56 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 2h3n s ASP 57 N -2.94 3.30 0.23 -3.46 -1.08 -0.63 -5.11 116.67 106.98 2h3n s ASP 57 Ca 0.07 -1.87 -0.20 0.00 -0.52 0.00 0.00 52.55 50.03 2h3n s ASP 57 Cb 0.15 -0.47 0.03 0.00 -1.46 0.00 0.00 42.92 41.18 2h3n s ASP 57 CO 0.83 -0.36 0.62 -1.59 0.52 0.00 0.00 175.17 175.19 2h3n s LYS 58 N 1.41 1.54 -0.07 4.34 -2.85 -1.26 -1.36 119.74 121.50 2h3n s LYS 58 Ca 0.14 -0.86 -0.10 0.00 -1.00 0.00 0.00 55.97 54.15 2h3n s LYS 58 Cb -0.20 0.57 0.02 0.00 -2.06 0.00 0.00 37.83 36.16 2h3n s LYS 58 CO -0.14 -0.68 0.26 -1.54 0.10 0.00 0.00 175.35 173.35 2h3n s SER 59 N -2.88 -0.22 -0.09 0.03 1.04 -0.55 -5.01 113.70 106.02 2h3n s SER 59 Ca 0.09 0.34 -0.05 0.00 0.48 0.00 0.00 55.95 56.81 2h3n s SER 59 Cb -0.03 0.45 -0.04 0.00 0.10 0.00 0.00 66.02 66.50 2h3n s SER 59 CO -0.00 -0.21 0.11 -1.10 0.98 0.00 0.00 173.24 173.02 2h3n s GLN 60 N -0.39 3.30 0.68 4.02 -1.52 -1.26 -0.93 119.66 123.56 2h3n s GLN 60 Ca -0.05 -0.24 -0.15 0.00 -1.95 0.00 0.00 55.36 52.97 2h3n s GLN 60 Cb -0.03 -3.06 0.01 0.00 -0.22 0.00 0.00 33.01 29.70 2h3n s GLN 60 CO 0.01 0.74 1.13 0.20 -0.25 0.00 0.00 175.29 177.13 2h3n s GLY 61 N -1.13 2.19 0.27 3.09 0.00 0.13 -4.94 107.32 106.93 2h3n s GLY 61 Ca 0.16 0.62 -0.31 0.00 0.00 0.00 0.00 44.72 45.20 2h3n s GLY 61 CO 0.06 0.99 1.56 -1.05 0.00 0.00 0.00 173.10 174.65 2h3n n PRO 62 N -2.50 2.51 -2.27 2.90 -0.02 -1.26 -2.09 135.00 132.26 2h3n n PRO 62 Ca 0.11 0.89 -0.17 0.00 -2.02 0.00 0.00 63.50 62.32 2h3n n PRO 62 Cb 0.52 -2.65 -0.02 0.00 -0.02 0.00 0.00 33.50 31.33 2h3n n PRO 62 CO 0.00 0.00 0.00 1.04 1.98 0.00 0.00 175.50 178.52 2h3n n GLN 63 N 2.34 -1.85 -3.86 -0.52 1.13 -1.26 -4.97 117.38 108.39 2h3n n GLN 63 Ca 0.10 0.84 -0.36 0.00 -1.94 0.00 0.00 57.00 55.65 2h3n n GLN 63 Cb 0.35 -5.43 -0.11 0.00 0.11 0.00 0.00 30.24 25.17 2h3n n GLN 63 CO 0.00 0.00 0.00 0.08 -1.44 0.00 0.00 177.06 175.70 2h3n s VAL 64 N -2.77 4.78 0.53 5.09 1.01 -0.89 -5.08 120.40 123.07 2h3n s VAL 64 Ca 0.00 -0.02 -0.22 0.00 0.00 0.00 0.00 61.98 61.74 2h3n s VAL 64 Cb 0.00 -3.20 -0.05 0.00 0.00 0.00 0.00 36.38 33.13 2h3n s VAL 64 CO 0.00 0.39 1.29 -2.84 0.00 0.00 0.00 175.10 173.94 2h3n s PRO 65 N 0.94 3.25 0.35 2.72 0.02 -1.26 -4.82 135.00 136.19 2h3n s PRO 65 Ca 0.05 2.07 0.25 0.00 0.02 0.00 0.00 61.00 63.38 2h3n s PRO 65 Cb -0.14 -2.24 1.28 0.00 0.02 0.00 0.00 34.50 33.43 2h3n s PRO 65 CO 0.03 -1.05 1.75 -1.35 -0.33 0.00 0.00 177.00 176.05 2h3n h PRO 66 N 1.50 0.00 0.00 5.54 0.11 -2.00 -2.19 132.00 134.95 2h3n h PRO 66 Ca -0.50 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.61 2h3n h PRO 66 Cb 1.29 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.40 2h3n h PRO 66 CO 0.58 0.00 0.00 0.07 -0.21 0.00 0.00 178.00 178.44 2h3n h ARG 67 N 0.00 0.00 -4.94 1.05 0.11 -1.91 -3.37 114.38 105.32 2h3n h ARG 67 Ca 0.00 0.00 -0.64 0.00 0.10 0.00 0.00 59.98 59.44 2h3n h ARG 67 Cb 0.06 0.00 -0.17 0.00 1.11 0.00 0.00 29.97 30.98 2h3n h ARG 67 CO 0.00 0.00 -0.49 -0.06 0.10 0.00 0.00 179.97 179.52 2h3n s PHE 68 N -3.59 3.23 -0.01 4.08 0.40 -0.83 -0.43 117.98 120.83 2h3n s PHE 68 Ca -0.01 0.16 -0.02 0.00 -0.60 0.00 0.00 56.93 56.46 2h3n s PHE 68 Cb 0.08 -2.39 0.00 0.00 0.51 0.00 0.00 43.02 41.22 2h3n s PHE 68 CO 0.30 -0.15 0.04 -1.54 0.70 0.00 0.00 175.22 174.56 2h3n s SER 69 N 1.70 -0.01 0.46 1.36 1.04 0.30 -4.95 113.70 113.60 2h3n s SER 69 Ca 0.08 0.01 0.08 0.00 0.48 0.00 0.00 55.95 56.60 2h3n s SER 69 Cb -0.16 0.10 0.02 0.00 0.10 0.00 0.00 66.02 66.08 2h3n s SER 69 CO 0.10 -0.06 0.54 -0.83 0.98 0.00 0.00 173.24 173.98 2h3n s GLY 70 N -0.21 2.00 -0.09 7.32 0.00 -1.26 0.34 107.32 115.42 2h3n s GLY 70 Ca -0.02 -1.80 -0.31 0.00 0.00 0.00 0.00 44.72 42.59 2h3n s GLY 70 CO -0.00 -1.64 1.37 -1.35 0.00 0.00 0.00 173.10 171.49 2h3n s SER 71 N -4.34 0.00 0.18 1.64 1.04 -0.90 -4.95 113.70 106.36 2h3n s SER 71 Ca 0.52 -0.02 -0.23 0.00 0.48 0.00 0.00 55.95 56.70 2h3n s SER 71 Cb -0.06 0.02 0.06 0.00 0.10 0.00 0.00 66.02 66.13 2h3n s SER 71 CO 0.32 -0.03 0.71 -1.59 0.98 0.00 0.00 173.24 173.63 2h3n s LYS 72 N -2.00 1.38 -0.40 4.02 -2.85 -1.26 -0.20 119.74 118.42 2h3n s LYS 72 Ca 0.32 -0.64 0.04 0.00 -1.00 0.00 0.00 55.97 54.69 2h3n s LYS 72 Cb 0.00 0.55 0.11 0.00 -2.06 0.00 0.00 37.83 36.43 2h3n s LYS 72 CO -0.03 -0.62 0.13 0.34 0.10 0.00 0.00 175.35 175.27 2h3n s ASP 73 N -2.79 4.57 0.17 0.03 -1.08 -0.76 -4.98 116.67 111.83 2h3n s ASP 73 Ca 0.06 -2.45 -0.15 0.00 -0.52 0.00 0.00 52.55 49.49 2h3n s ASP 73 Cb -0.03 -1.60 0.12 0.00 -1.46 0.00 0.00 42.92 39.96 2h3n s ASP 73 CO -0.04 -0.33 1.72 0.58 0.52 0.00 0.00 175.17 177.62 2h3n h VAL 74 N 6.19 0.78 -0.23 1.11 2.07 -1.96 0.10 116.25 124.32 2h3n h VAL 74 Ca -0.06 -0.07 0.05 0.00 0.82 0.00 0.00 66.70 67.44 2h3n h VAL 74 Cb 0.97 0.55 -0.07 0.00 -1.52 0.00 0.00 31.29 31.22 2h3n h VAL 74 CO 0.58 0.04 -0.43 0.00 0.02 0.00 0.00 177.57 177.78 2h3n h ALA 75 N 1.32 -0.54 -0.00 1.67 0.00 -1.97 -1.28 119.26 118.46 2h3n h ALA 75 Ca 0.20 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.13 2h3n h ALA 75 Cb 0.25 0.83 0.00 0.00 0.00 0.00 0.00 17.79 18.87 2h3n h ALA 75 CO -0.27 -0.91 -0.00 0.54 0.00 0.00 0.00 179.25 178.62 2h3n n ARG 76 N -5.43 0.80 -3.14 0.00 1.74 -1.01 -4.91 116.66 104.71 2h3n n ARG 76 Ca -0.03 -0.01 -0.20 0.00 -0.77 0.00 0.00 57.85 56.85 2h3n n ARG 76 Cb 0.36 -1.50 0.05 0.00 -1.02 0.00 0.00 32.46 30.34 2h3n n ARG 76 CO 0.00 0.00 0.00 -1.71 -1.52 0.00 0.00 177.63 174.40 2h3n n ASN 77 N -1.09 -5.61 -4.70 0.55 5.15 0.28 -4.83 115.26 105.01 2h3n n ASN 77 Ca 0.21 -0.34 -0.28 0.00 -0.60 0.00 0.00 54.58 53.56 2h3n n ASN 77 Cb 0.16 -4.35 -0.07 0.00 -0.53 0.00 0.00 39.78 34.98 2h3n n ASN 77 CO 0.00 0.00 0.00 -0.13 1.40 0.00 0.00 177.26 178.53 2h3n s ARG 78 N -5.79 2.55 -0.09 1.20 0.52 -0.74 -1.79 118.95 114.81 2h3n s ARG 78 Ca 0.37 -0.93 0.04 0.00 -0.52 0.00 0.00 55.73 54.68 2h3n s ARG 78 Cb -0.16 -2.49 -0.01 0.00 0.52 0.00 0.00 34.95 32.81 2h3n s ARG 78 CO 0.45 0.50 -0.23 0.20 0.02 0.00 0.00 175.30 176.24 2h3n s GLY 79 N -2.65 1.34 0.07 -3.53 0.00 0.16 -1.83 107.32 100.89 2h3n s GLY 79 Ca 0.27 -0.99 0.08 0.00 0.00 0.00 0.00 44.72 44.08 2h3n s GLY 79 CO 0.19 -0.42 -0.19 -0.19 0.00 0.00 0.00 173.10 172.49 2h3n s TYR 80 N 0.16 2.53 -0.08 1.90 1.51 0.72 -0.49 117.35 123.61 2h3n s TYR 80 Ca -0.13 -0.27 0.01 0.00 -1.01 0.00 0.00 57.07 55.67 2h3n s TYR 80 Cb -0.16 -1.41 0.02 0.00 -0.11 0.00 0.00 41.96 40.30 2h3n s TYR 80 CO 0.07 0.30 -0.07 -1.17 -1.11 0.00 0.00 175.55 173.57 2h3n s LEU 81 N -1.71 1.27 -0.03 -1.29 0.20 -0.95 -2.13 118.68 114.05 2h3n s LEU 81 Ca 0.16 -0.22 0.06 0.00 0.69 0.00 0.00 54.13 54.81 2h3n s LEU 81 Cb -0.10 -0.68 -0.02 0.00 -0.43 0.00 0.00 46.19 44.95 2h3n s LEU 81 CO 0.07 -0.07 -0.19 -0.44 -0.29 0.00 0.00 176.35 175.43 2h3n s SER 82 N 1.24 3.61 -0.12 3.68 0.01 0.15 -0.23 113.70 122.04 2h3n s SER 82 Ca -0.05 -0.33 0.00 0.00 1.31 0.00 0.00 55.95 56.88 2h3n s SER 82 Cb -0.14 -0.62 0.02 0.00 0.21 0.00 0.00 66.02 65.49 2h3n s SER 82 CO -0.02 0.33 -0.11 -0.63 0.41 0.00 0.00 173.24 173.22 2h3n s ILE 83 N -0.70 1.26 0.13 1.44 1.01 0.05 -0.54 121.20 123.84 2h3n s ILE 83 Ca 0.11 -0.45 0.03 0.00 0.00 0.00 0.00 60.65 60.34 2h3n s ILE 83 Cb -0.10 -1.22 -0.04 0.00 0.01 0.00 0.00 42.46 41.11 2h3n s ILE 83 CO 0.00 0.40 0.18 -0.44 0.00 0.00 0.00 174.94 175.09 2h3n s SER 84 N 1.50 5.89 -1.25 3.58 0.01 0.43 -0.93 113.70 122.93 2h3n s SER 84 Ca 0.03 0.04 -0.09 0.00 1.31 0.00 0.00 55.95 57.24 2h3n s SER 84 Cb -0.13 -1.67 -0.01 0.00 0.21 0.00 0.00 66.02 64.42 2h3n s SER 84 CO -0.08 0.10 0.69 -0.62 0.41 0.00 0.00 173.24 173.74 2h3n n GLU 85 N -0.14 -2.90 -1.59 12.44 4.71 -0.82 -4.84 120.64 127.50 2h3n n GLU 85 Ca -0.07 0.52 -0.48 0.00 -0.01 0.00 0.00 57.16 57.12 2h3n n GLU 85 Cb 0.53 -4.66 -0.04 0.00 -1.01 0.00 0.00 31.44 26.26 2h3n n GLU 85 CO 0.00 0.00 0.00 1.28 0.09 0.00 0.00 177.13 178.50 2h3n n LEU 86 N -4.19 1.68 -4.22 -4.62 4.77 0.49 -4.46 117.00 106.44 2h3n n LEU 86 Ca -0.21 1.14 -0.13 0.00 -0.03 0.00 0.00 56.01 56.79 2h3n n LEU 86 Cb 0.64 -1.24 -0.10 0.00 -2.33 0.00 0.00 43.42 40.39 2h3n n LEU 86 CO 0.69 -1.23 -0.40 0.00 -1.33 0.00 0.00 177.39 175.11 2h3n s GLN 87 N -0.43 0.99 0.23 3.23 -2.07 -1.26 0.89 119.66 121.25 2h3n s GLN 87 Ca 0.72 -1.41 -0.16 0.00 -1.82 0.00 0.00 55.36 52.69 2h3n s GLN 87 Cb -0.83 -0.49 0.28 0.00 -1.09 0.00 0.00 33.01 30.88 2h3n s GLN 87 CO 0.52 0.05 1.56 -1.35 -1.32 0.00 0.00 175.29 174.75 2h3n h PRO 88 N 2.85 -0.02 -1.02 9.60 0.11 -2.00 -0.30 132.00 141.21 2h3n h PRO 88 Ca -0.36 0.00 0.28 0.00 0.11 0.00 0.00 66.00 66.03 2h3n h PRO 88 Cb 1.18 0.01 -0.05 0.00 0.11 0.00 0.00 31.00 32.25 2h3n h PRO 88 CO 0.64 -0.02 0.72 0.93 -0.21 0.00 0.00 178.00 180.06 2h3n h GLU 89 N -0.03 0.10 0.00 1.05 3.07 -2.01 0.13 114.58 116.89 2h3n h GLU 89 Ca 0.36 -0.01 0.00 0.00 -0.50 0.00 0.00 59.36 59.21 2h3n h GLU 89 Cb 0.62 -0.02 0.00 0.00 -0.84 0.00 0.00 28.75 28.50 2h3n h GLU 89 CO -0.94 0.07 0.00 -0.44 -1.40 0.00 0.00 179.01 176.30 2h3n h ASP 90 N 0.10 0.00 -2.25 1.42 3.32 -1.46 -3.42 116.42 114.14 2h3n h ASP 90 Ca 0.50 0.00 -0.56 0.00 0.02 0.00 0.00 57.03 56.99 2h3n h ASP 90 Cb 1.82 0.00 0.00 0.00 0.22 0.00 0.00 39.33 41.37 2h3n h ASP 90 CO -0.07 0.00 1.35 -1.61 -1.72 0.00 0.00 179.24 177.19 2h3n s GLU 91 N -3.67 3.59 -0.02 3.56 2.02 0.44 -4.86 118.70 119.77 2h3n s GLU 91 Ca -0.02 2.18 -0.29 0.00 0.02 0.00 0.00 54.97 56.86 2h3n s GLU 91 Cb 0.09 -4.25 0.11 0.00 0.10 0.00 0.00 34.13 30.17 2h3n s GLU 91 CO 0.30 -1.58 1.29 0.00 0.02 0.00 0.00 175.26 175.29 2h3n s ALA 92 N 6.48 -2.36 0.16 5.21 0.00 -1.26 -4.79 121.76 125.20 2h3n s ALA 92 Ca 0.92 0.33 -0.23 0.00 0.00 0.00 0.00 51.96 52.98 2h3n s ALA 92 Cb -0.35 0.65 -0.08 0.00 0.00 0.00 0.00 23.12 23.34 2h3n s ALA 92 CO 0.37 -1.11 0.73 -1.64 0.00 0.00 0.00 175.76 174.11 2h3n s MET 93 N -2.18 4.46 -0.17 0.00 -1.94 -0.37 -4.90 119.30 114.20 2h3n s MET 93 Ca 0.23 1.04 0.01 0.00 -1.71 0.00 0.00 55.69 55.25 2h3n s MET 93 Cb 0.02 -3.20 0.03 0.00 2.01 0.00 0.00 34.83 33.69 2h3n s MET 93 CO -0.02 0.56 -0.13 0.71 -0.01 0.00 0.00 175.02 176.12 2h3n s TYR 94 N -1.20 2.30 0.10 -0.03 1.51 -1.26 -1.03 117.35 117.74 2h3n s TYR 94 Ca 0.35 -1.37 0.07 0.00 -1.01 0.00 0.00 57.07 55.11 2h3n s TYR 94 Cb -0.22 -1.64 -0.04 0.00 -0.11 0.00 0.00 41.96 39.96 2h3n s TYR 94 CO 0.24 -0.70 -0.08 0.71 -1.11 0.00 0.00 175.55 174.61 2h3n s TYR 95 N 1.44 2.78 0.32 2.71 1.51 -0.21 -4.95 117.35 120.96 2h3n s TYR 95 Ca 0.03 -0.13 0.10 0.00 -1.01 0.00 0.00 57.07 56.06 2h3n s TYR 95 Cb -0.14 -1.45 -0.05 0.00 -0.11 0.00 0.00 41.96 40.21 2h3n s TYR 95 CO -0.10 0.44 -0.07 0.00 -1.11 0.00 0.00 175.55 174.71 2h3n s ALA 97 N -2.52 -1.45 0.44 0.00 0.00 0.81 -4.96 121.76 114.09 2h3n s ALA 97 Ca 0.33 0.75 0.08 0.00 0.00 0.00 0.00 51.96 53.11 2h3n s ALA 97 Cb -0.01 0.35 0.01 0.00 0.00 0.00 0.00 23.12 23.46 2h3n s ALA 97 CO 0.18 -0.50 0.51 -1.64 0.00 0.00 0.00 175.76 174.31 2h3n s MET 98 N -2.28 2.64 0.00 0.00 -1.94 -1.26 -0.07 119.30 116.38 2h3n s MET 98 Ca -0.06 -1.43 0.00 0.00 -1.71 0.00 0.00 55.69 52.49 2h3n s MET 98 Cb -0.01 -2.57 0.00 0.00 2.01 0.00 0.00 34.83 34.26 2h3n s MET 98 CO -0.00 -0.32 0.00 0.41 -0.01 0.00 0.00 175.02 175.10 2h3n n GLY 99 N -1.77 -0.55 0.00 -0.03 0.00 -1.16 -4.88 105.19 96.79 2h3n n GLY 99 Ca 0.07 -0.19 0.00 0.00 0.00 0.00 0.00 46.02 45.90 2h3n n GLY 99 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32