#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pfu s ASP 44 N 0.00 -0.88 -0.23 7.83 2.15 -1.26 -5.16 116.67 119.12 2pfu s ASP 44 Ca 0.00 0.85 -0.15 0.00 0.43 0.00 0.00 52.55 53.68 2pfu s ASP 44 Cb 0.00 1.86 0.07 0.00 -0.30 0.00 0.00 42.92 44.55 2pfu s ASP 44 CO 0.00 -0.17 0.58 0.54 -0.17 0.00 0.00 175.17 175.96 2pfu s VAL 45 N 2.76 -0.01 -0.16 1.11 0.11 -1.26 -5.15 120.40 117.80 2pfu s VAL 45 Ca 0.03 0.03 -0.06 0.00 -2.93 0.00 0.00 61.98 59.05 2pfu s VAL 45 Cb -0.11 -0.84 0.07 0.00 -1.53 0.00 0.00 36.38 33.97 2pfu s VAL 45 CO -0.17 0.01 0.34 -0.75 -3.33 0.00 0.00 175.10 171.20 2pfu s LYS 46 N 1.29 0.24 -0.30 1.54 2.47 -1.26 -5.12 119.74 118.60 2pfu s LYS 46 Ca -0.08 0.85 -0.01 0.00 -1.56 0.00 0.00 55.97 55.18 2pfu s LYS 46 Cb -0.06 0.11 0.10 0.00 -1.46 0.00 0.00 37.83 36.52 2pfu s LYS 46 CO -0.13 -0.25 0.09 0.08 0.16 0.00 0.00 175.35 175.29 2pfu s VAL 47 N 2.34 0.93 0.58 4.02 1.01 -1.26 -5.13 120.40 122.89 2pfu s VAL 47 Ca -0.02 -1.37 -0.05 0.00 0.00 0.00 0.00 61.98 60.55 2pfu s VAL 47 Cb -0.12 -1.67 0.01 0.00 0.00 0.00 0.00 36.38 34.61 2pfu s VAL 47 CO -0.11 -0.62 0.87 0.20 0.00 0.00 0.00 175.10 175.44 2pfu s ASN 48 N 1.60 5.55 -0.58 3.32 -0.87 -1.26 -5.05 114.94 117.65 2pfu s ASN 48 Ca 0.08 0.59 0.06 0.00 -1.57 0.00 0.00 52.86 52.03 2pfu s ASN 48 Cb -0.17 -1.59 0.26 0.00 -0.02 0.00 0.00 41.25 39.72 2pfu s ASN 48 CO -0.23 -1.06 0.72 0.18 -2.57 0.00 0.00 177.10 174.15 2pfu n LEU 49 N -2.52 3.08 -4.70 0.60 4.77 -1.26 -5.10 117.00 111.87 2pfu n LEU 49 Ca 0.04 -5.31 -0.29 0.00 -0.03 0.00 0.00 56.01 50.42 2pfu n LEU 49 Cb 0.58 -0.38 0.15 0.00 -2.33 0.00 0.00 43.42 41.44 2pfu n LEU 49 CO 0.51 2.09 0.66 -2.16 -1.33 0.00 0.00 177.39 177.16 2pfu s PRO 50 N -2.31 0.95 1.49 3.23 0.04 -1.26 -4.87 135.00 132.26 2pfu s PRO 50 Ca 0.40 0.70 0.00 0.00 0.04 0.00 0.00 61.00 62.14 2pfu s PRO 50 Cb 0.17 -1.78 0.00 0.00 0.04 0.00 0.00 34.50 32.93 2pfu s PRO 50 CO -0.04 -2.43 0.00 0.00 0.04 0.00 0.00 177.00 174.57 2pfu n ALA 51 N -3.99 -0.95 -3.15 8.56 0.00 -1.26 -4.93 120.51 114.78 2pfu n ALA 51 Ca 0.06 0.11 0.05 0.00 0.00 0.00 0.00 53.44 53.67 2pfu n ALA 51 Cb 0.56 -0.33 -0.00 0.00 0.00 0.00 0.00 19.45 19.68 2pfu n ALA 51 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 2pfu s SER 52 N -4.75 -0.64 -0.00 0.00 1.04 -1.26 -5.17 113.70 102.92 2pfu s SER 52 Ca 0.00 0.16 -0.06 0.00 0.48 0.00 0.00 55.95 56.53 2pfu s SER 52 Cb 0.00 1.44 -0.00 0.00 0.10 0.00 0.00 66.02 67.56 2pfu s SER 52 CO 0.00 -0.12 0.12 0.28 0.98 0.00 0.00 173.24 174.50 2pfu s THR 53 N 2.93 0.08 -0.73 2.02 -1.32 -1.26 -5.11 115.64 112.25 2pfu s THR 53 Ca 0.17 -0.65 0.02 0.00 -1.21 0.00 0.00 61.69 60.02 2pfu s THR 53 Cb -0.06 -0.39 0.18 0.00 -1.51 0.00 0.00 72.50 70.72 2pfu s THR 53 CO -0.20 -0.36 0.55 -0.55 -2.21 0.00 0.00 174.62 171.85 2pfu s SER 54 N -1.25 5.16 0.38 8.08 0.15 -1.26 -5.08 113.70 119.88 2pfu s SER 54 Ca -0.13 -3.61 -0.02 0.00 0.70 0.00 0.00 55.95 52.89 2pfu s SER 54 Cb -0.07 -1.74 -0.04 0.00 -1.71 0.00 0.00 66.02 62.46 2pfu s SER 54 CO 0.01 -0.16 0.62 0.42 1.20 0.00 0.00 173.24 175.33 2pfu s THR 55 N -1.13 5.04 0.89 6.45 -4.23 -1.26 -5.09 115.64 116.31 2pfu s THR 55 Ca 0.24 -0.23 -0.11 0.00 -1.18 0.00 0.00 61.69 60.41 2pfu s THR 55 Cb -0.10 -3.86 0.13 0.00 1.34 0.00 0.00 72.50 70.01 2pfu s THR 55 CO -0.12 -0.63 1.09 -2.16 -0.54 0.00 0.00 174.62 172.26 2pfu s PRO 56 N -4.40 1.28 -0.42 3.99 0.04 -1.26 -5.04 135.00 129.20 2pfu s PRO 56 Ca 0.42 0.83 0.08 0.00 0.04 0.00 0.00 61.00 62.37 2pfu s PRO 56 Cb -0.10 -1.81 0.25 0.00 0.04 0.00 0.00 34.50 32.89 2pfu s PRO 56 CO 0.38 -2.23 0.56 0.94 0.04 0.00 0.00 177.00 176.69 2pfu n GLN 57 N -3.87 0.95 -1.19 4.56 7.27 -1.26 -5.13 117.38 118.71 2pfu n GLN 57 Ca 0.07 -3.41 -0.29 0.00 0.07 0.00 0.00 57.00 53.44 2pfu n GLN 57 Cb 0.55 -1.36 0.15 0.00 2.41 0.00 0.00 30.24 31.99 2pfu n GLN 57 CO 0.00 0.00 0.00 -1.25 0.07 0.00 0.00 177.06 175.88 2pfu s PRO 58 N -1.40 1.03 -0.45 3.69 0.04 -1.26 -5.05 135.00 131.60 2pfu s PRO 58 Ca 0.36 0.74 0.07 0.00 0.04 0.00 0.00 61.00 62.21 2pfu s PRO 58 Cb 0.18 -1.79 0.23 0.00 0.04 0.00 0.00 34.50 33.16 2pfu s PRO 58 CO -0.10 -2.38 0.70 0.54 0.04 0.00 0.00 177.00 175.81 2pfu n ARG 59 N -3.96 0.69 -1.16 4.56 3.00 -1.26 -5.15 116.66 113.38 2pfu n ARG 59 Ca 0.06 -2.41 -0.29 0.00 -0.01 0.00 0.00 57.85 55.21 2pfu n ARG 59 Cb 0.56 -1.39 0.18 0.00 0.00 0.00 0.00 32.46 31.81 2pfu n ARG 59 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.63 176.38 2pfu s PRO 60 N -0.03 0.42 -0.29 5.56 0.04 -1.26 -5.04 135.00 134.41 2pfu s PRO 60 Ca 0.33 0.52 -0.01 0.00 0.04 0.00 0.00 61.00 61.89 2pfu s PRO 60 Cb 0.17 -1.74 0.05 0.00 0.04 0.00 0.00 34.50 33.03 2pfu s PRO 60 CO -0.18 -2.74 -0.03 -1.21 0.04 0.00 0.00 177.00 172.88 2pfu s GLU 61 N -4.96 2.44 0.29 4.56 2.02 -1.26 -5.10 118.70 116.68 2pfu s GLU 61 Ca 0.65 -1.25 0.11 0.00 0.02 0.00 0.00 54.97 54.51 2pfu s GLU 61 Cb -0.19 -3.10 -0.05 0.00 0.10 0.00 0.00 34.13 30.89 2pfu s GLU 61 CO 0.58 -0.58 -0.16 0.15 0.02 0.00 0.00 175.26 175.27 2pfu s LYS 62 N 1.23 1.79 0.68 1.61 3.01 -1.26 -5.13 119.74 121.67 2pfu s LYS 62 Ca -0.05 -1.74 -0.14 0.00 -1.01 0.00 0.00 55.97 53.02 2pfu s LYS 62 Cb -0.19 -1.82 0.01 0.00 -1.01 0.00 0.00 37.83 34.82 2pfu s LYS 62 CO -0.02 0.31 1.11 -1.25 0.51 0.00 0.00 175.35 176.00 2pfu s PRO 63 N -3.55 2.70 -0.24 -1.68 0.04 -1.26 -5.01 135.00 126.00 2pfu s PRO 63 Ca 0.31 1.35 -0.17 0.00 0.04 0.00 0.00 61.00 62.52 2pfu s PRO 63 Cb -0.04 -1.94 -0.03 0.00 0.04 0.00 0.00 34.50 32.52 2pfu s PRO 63 CO 0.16 -1.32 0.47 0.08 0.04 0.00 0.00 177.00 176.42 2pfu s VAL 64 N -2.45 5.12 -0.06 -0.36 1.01 -1.26 -5.06 120.40 117.34 2pfu s VAL 64 Ca 0.66 0.80 0.05 0.00 0.00 0.00 0.00 61.98 63.49 2pfu s VAL 64 Cb -0.20 -3.79 -0.01 0.00 0.00 0.00 0.00 36.38 32.39 2pfu s VAL 64 CO 0.44 0.15 -0.22 -0.47 0.00 0.00 0.00 175.10 175.00 2pfu s TYR 65 N 1.96 2.15 0.05 5.22 6.14 -1.26 -2.31 117.35 129.31 2pfu s TYR 65 Ca 0.20 -0.66 0.04 0.00 0.64 0.00 0.00 57.07 57.29 2pfu s TYR 65 Cb -0.15 -1.43 -0.04 0.00 0.42 0.00 0.00 41.96 40.76 2pfu s TYR 65 CO 0.09 -0.22 -0.03 -0.51 0.64 0.00 0.00 175.55 175.52 2pfu s LEU 66 N -0.01 3.34 -0.05 6.97 1.43 -0.40 -4.74 118.68 125.21 2pfu s LEU 66 Ca -0.05 -0.17 -0.02 0.00 -1.03 0.00 0.00 54.13 52.86 2pfu s LEU 66 Cb -0.13 -2.02 0.03 0.00 0.03 0.00 0.00 46.19 44.10 2pfu s LEU 66 CO 0.04 0.22 0.04 -0.44 0.23 0.00 0.00 176.35 176.43 2pfu s SER 67 N -1.94 1.30 0.35 2.29 0.01 -1.25 -1.55 113.70 112.91 2pfu s SER 67 Ca 0.22 0.02 0.09 0.00 1.31 0.00 0.00 55.95 57.58 2pfu s SER 67 Cb -0.11 -0.25 -0.06 0.00 0.21 0.00 0.00 66.02 65.81 2pfu s SER 67 CO 0.13 -0.23 0.03 -0.69 0.41 0.00 0.00 173.24 172.90 2pfu s VAL 68 N 2.09 2.56 -0.09 3.43 1.01 -0.32 -0.56 120.40 128.52 2pfu s VAL 68 Ca 0.05 -1.94 -0.32 0.00 0.00 0.00 0.00 61.98 59.77 2pfu s VAL 68 Cb -0.12 -2.83 0.13 0.00 0.00 0.00 0.00 36.38 33.56 2pfu s VAL 68 CO -0.04 -0.17 1.41 -1.59 0.00 0.00 0.00 175.10 174.71 2pfu s LYS 69 N -3.74 0.05 1.22 2.72 -2.85 0.33 -1.81 119.74 115.65 2pfu s LYS 69 Ca 0.35 -0.03 0.00 0.00 -1.00 0.00 0.00 55.97 55.30 2pfu s LYS 69 Cb 0.01 0.01 0.00 0.00 -2.06 0.00 0.00 37.83 35.79 2pfu s LYS 69 CO 0.20 -0.02 0.00 0.00 0.10 0.00 0.00 175.35 175.63 2pfu n ALA 70 N -0.69 0.00 -2.09 0.59 0.00 -1.26 -1.14 120.51 115.92 2pfu n ALA 70 Ca -0.03 0.00 -0.33 0.00 0.00 0.00 0.00 53.44 53.08 2pfu n ALA 70 Cb 0.62 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 20.02 2pfu n ALA 70 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 2pfu n ASP 71 N -3.44 3.43 -2.70 0.00 5.75 -1.26 -4.15 116.55 114.18 2pfu n ASP 71 Ca 0.00 -2.75 -0.04 0.00 -0.01 0.00 0.00 54.79 52.00 2pfu n ASP 71 Cb 0.00 -1.69 0.00 0.00 -1.03 0.00 0.00 41.12 38.40 2pfu n ASP 71 CO 0.00 0.00 0.00 -3.20 -0.11 0.00 0.00 177.20 173.89 2pfu n ASN 72 N 12.45 -6.89 -3.71 -1.12 2.85 -1.24 -5.06 115.26 112.55 2pfu n ASN 72 Ca 0.46 0.21 -0.17 0.00 -0.11 0.00 0.00 54.58 54.98 2pfu n ASN 72 Cb 0.46 -4.63 -0.16 0.00 1.24 0.00 0.00 39.78 36.69 2pfu n ASN 72 CO 0.00 0.00 0.00 -0.55 -2.11 0.00 0.00 177.26 174.60 2pfu s SER 73 N -2.57 0.51 0.04 1.20 0.15 -0.29 -4.37 113.70 108.37 2pfu s SER 73 Ca 0.11 0.20 -0.01 0.00 0.70 0.00 0.00 55.95 56.94 2pfu s SER 73 Cb -0.03 0.07 -0.04 0.00 -1.71 0.00 0.00 66.02 64.31 2pfu s SER 73 CO 0.63 -0.20 0.21 -0.04 1.20 0.00 0.00 173.24 175.05 2pfu s MET 74 N 1.75 3.46 -0.33 5.44 -1.94 -1.11 -0.52 119.30 126.06 2pfu s MET 74 Ca -0.02 -0.36 0.05 0.00 -1.71 0.00 0.00 55.69 53.65 2pfu s MET 74 Cb -0.12 -3.05 0.18 0.00 2.01 0.00 0.00 34.83 33.85 2pfu s MET 74 CO -0.04 0.62 0.53 0.12 -0.01 0.00 0.00 175.02 176.23 2pfu s PHE 75 N -1.45 -1.43 0.68 -0.03 2.19 0.28 -2.51 117.98 115.71 2pfu s PHE 75 Ca 0.33 0.49 -0.13 0.00 0.33 0.00 0.00 56.93 57.94 2pfu s PHE 75 Cb -0.13 0.11 0.01 0.00 -1.31 0.00 0.00 43.02 41.70 2pfu s PHE 75 CO 0.24 -1.07 1.08 0.42 1.83 0.00 0.00 175.22 177.73 2pfu s ILE 76 N 2.39 3.57 0.51 3.12 -1.09 -0.98 -4.29 121.20 124.43 2pfu s ILE 76 Ca 0.12 0.62 0.39 0.00 -2.23 0.00 0.00 60.65 59.54 2pfu s ILE 76 Cb -0.10 -3.18 0.59 0.00 -1.58 0.00 0.00 42.46 38.20 2pfu s ILE 76 CO -0.21 -0.56 1.68 1.23 -1.23 0.00 0.00 174.94 175.86 2pfu h GLY 77 N -0.37 0.38 -5.03 6.18 0.00 -1.97 -2.84 103.07 99.41 2pfu h GLY 77 Ca -0.45 -0.04 -0.24 0.00 0.00 0.00 0.00 47.33 46.60 2pfu h GLY 77 CO 0.55 -0.10 -0.58 -2.01 0.00 0.00 0.00 176.54 174.40 2pfu n ASN 78 N -4.24 -0.84 -2.71 0.19 2.85 -1.26 -5.03 115.26 104.22 2pfu n ASN 78 Ca 0.34 -2.43 -0.01 0.00 -0.11 0.00 0.00 54.58 52.38 2pfu n ASN 78 Cb 1.52 0.51 0.02 0.00 1.24 0.00 0.00 39.78 43.07 2pfu n ASN 78 CO 0.00 0.00 0.00 -1.81 -2.11 0.00 0.00 177.26 173.34 2pfu s ASP 79 N -1.80 -0.27 0.38 1.20 1.01 -1.07 -5.16 116.67 110.96 2pfu s ASP 79 Ca 0.21 -0.23 -0.26 0.00 0.71 0.00 0.00 52.55 52.98 2pfu s ASP 79 Cb 0.42 0.35 -0.09 0.00 1.01 0.00 0.00 42.92 44.61 2pfu s ASP 79 CO -0.07 -0.02 1.20 -2.16 0.21 0.00 0.00 175.17 174.33 2pfu s PRO 80 N 1.48 4.14 0.32 8.23 0.04 -1.26 -2.31 135.00 145.64 2pfu s PRO 80 Ca 0.19 1.92 -0.06 0.00 0.04 0.00 0.00 61.00 63.09 2pfu s PRO 80 Cb 0.08 -2.78 0.03 0.00 0.04 0.00 0.00 34.50 31.86 2pfu s PRO 80 CO -0.13 -0.27 0.53 1.33 0.04 0.00 0.00 177.00 178.50 2pfu n VAL 81 N 0.28 0.00 -4.57 -0.36 0.24 -1.05 -4.91 118.33 107.97 2pfu n VAL 81 Ca 0.03 -1.27 -0.26 0.00 -2.04 0.00 0.00 64.34 60.80 2pfu n VAL 81 Cb 0.45 0.92 -0.10 0.00 -1.47 0.00 0.00 33.84 33.64 2pfu n VAL 81 CO 0.00 0.00 0.00 0.42 -2.14 0.00 0.00 176.83 175.11 2pfu s THR 82 N -2.55 1.34 -1.09 3.34 -4.23 -1.26 -2.73 115.64 108.47 2pfu s THR 82 Ca 0.21 -2.00 0.17 0.00 -1.18 0.00 0.00 61.69 58.88 2pfu s THR 82 Cb -0.02 -2.68 0.17 0.00 1.34 0.00 0.00 72.50 71.31 2pfu s THR 82 CO 0.15 0.00 1.53 -0.90 -0.54 0.00 0.00 174.62 174.86 2pfu n ASP 83 N -0.97 0.00 -0.03 3.99 5.68 -1.26 -0.03 116.55 123.92 2pfu n ASP 83 Ca -0.07 0.41 -0.10 0.00 -0.50 0.00 0.00 54.79 54.53 2pfu n ASP 83 Cb 0.67 -0.46 -0.14 0.00 -1.14 0.00 0.00 41.12 40.05 2pfu n ASP 83 CO 0.00 0.00 0.00 1.21 -1.33 0.00 0.00 177.20 177.08 2pfu n GLU 84 N -1.46 0.65 -0.14 0.11 2.13 -1.26 -4.24 120.64 116.43 2pfu n GLU 84 Ca 0.05 0.24 0.05 0.00 0.66 0.00 0.00 57.16 58.16 2pfu n GLU 84 Cb 0.18 -1.74 0.12 0.00 0.27 0.00 0.00 31.44 30.27 2pfu n GLU 84 CO 0.00 0.00 0.00 -2.37 -0.41 0.00 0.00 177.13 174.35 2pfu n THR 85 N -3.02 1.45 -0.11 6.31 5.66 -1.03 -4.65 114.28 118.88 2pfu n THR 85 Ca -0.21 -1.47 -0.13 0.00 -3.05 0.00 0.00 64.05 59.20 2pfu n THR 85 Cb 1.07 0.18 -0.03 0.00 -1.55 0.00 0.00 70.33 70.00 2pfu n THR 85 CO 0.00 0.00 0.00 -0.03 -3.05 0.00 0.00 175.07 171.99 2pfu h MET 86 N 0.82 0.85 0.06 1.09 -1.53 -0.63 -1.38 114.93 114.22 2pfu h MET 86 Ca 0.00 -0.45 -0.00 0.00 -3.44 0.00 0.00 59.70 55.81 2pfu h MET 86 Cb 0.85 0.02 0.00 0.00 -0.55 0.00 0.00 31.60 31.91 2pfu h MET 86 CO 0.04 1.09 -0.03 0.82 0.14 0.00 0.00 176.91 178.97 2pfu h ILE 87 N 0.65 1.24 0.02 1.77 1.08 -1.84 -2.12 117.51 118.31 2pfu h ILE 87 Ca 0.06 -1.52 0.02 0.00 -0.39 0.00 0.00 64.86 63.03 2pfu h ILE 87 Cb 0.93 2.16 -0.03 0.00 -3.07 0.00 0.00 36.82 36.81 2pfu h ILE 87 CO 0.09 0.35 -0.19 0.71 -0.69 0.00 0.00 178.15 178.42 2pfu h THR 88 N -0.82 0.55 -0.68 -0.27 1.35 -1.84 -1.17 112.91 110.03 2pfu h THR 88 Ca -0.01 0.00 -0.01 0.00 -0.55 0.00 0.00 66.41 65.84 2pfu h THR 88 Cb 0.64 0.55 -0.03 0.00 -1.73 0.00 0.00 68.15 67.58 2pfu h THR 88 CO 0.01 0.00 0.39 0.00 -0.25 0.00 0.00 175.52 175.67 2pfu h ALA 89 N 0.57 1.41 0.37 6.62 0.00 -1.38 -2.27 119.26 124.58 2pfu h ALA 89 Ca 0.05 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 54.85 2pfu h ALA 89 Cb 0.38 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 17.89 2pfu h ALA 89 CO -0.16 0.50 -0.20 -0.07 0.00 0.00 0.00 179.25 179.32 2pfu h LEU 90 N 0.94 -0.48 -2.00 0.00 3.38 -0.70 -1.06 115.31 115.39 2pfu h LEU 90 Ca 0.24 0.02 0.03 0.00 0.09 0.00 0.00 57.88 58.26 2pfu h LEU 90 Cb -0.01 0.13 -0.00 0.00 0.09 0.00 0.00 40.66 40.88 2pfu h LEU 90 CO -0.04 -0.33 0.06 -1.13 0.09 0.00 0.00 178.44 177.09 2pfu h ASN 91 N -0.53 0.00 0.37 -0.43 -1.24 -1.04 0.24 115.58 112.96 2pfu h ASN 91 Ca -0.04 0.00 -0.02 0.00 0.71 0.00 0.00 56.30 56.95 2pfu h ASN 91 Cb 0.42 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.47 2pfu h ASN 91 CO 0.06 0.00 -0.18 0.00 -1.29 0.00 0.00 177.43 176.02 2pfu h ALA 92 N 1.96 -0.50 0.17 1.57 0.00 -0.81 0.27 119.26 121.91 2pfu h ALA 92 Ca 0.04 -0.19 -0.01 0.00 0.00 0.00 0.00 54.91 54.76 2pfu h ALA 92 Cb 0.17 0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.15 2pfu h ALA 92 CO -0.00 -0.57 -0.08 -0.07 0.00 0.00 0.00 179.25 178.53 2pfu h LEU 93 N -0.93 -0.19 -2.05 0.00 3.38 -0.93 -2.91 115.31 111.67 2pfu h LEU 93 Ca -0.05 -0.24 -0.00 0.00 0.09 0.00 0.00 57.88 57.68 2pfu h LEU 93 Cb 0.54 0.05 -0.00 0.00 0.09 0.00 0.00 40.66 41.34 2pfu h LEU 93 CO 0.08 0.15 -0.01 0.71 0.09 0.00 0.00 178.44 179.46 2pfu h THR 94 N -0.55 0.05 -3.77 0.22 1.35 -0.65 -3.46 112.91 106.10 2pfu h THR 94 Ca -0.02 -0.34 -0.34 0.00 -0.55 0.00 0.00 66.41 65.16 2pfu h THR 94 Cb 0.42 1.32 0.05 0.00 -1.73 0.00 0.00 68.15 68.21 2pfu h THR 94 CO 0.04 0.01 -0.51 1.21 -0.25 0.00 0.00 175.52 176.03 2pfu n GLU 95 N -3.13 -4.05 -2.77 4.72 0.00 0.85 -2.79 120.64 113.46 2pfu n GLU 95 Ca -0.01 0.76 -0.08 0.00 0.00 0.00 0.00 57.16 57.84 2pfu n GLU 95 Cb 0.22 -5.31 0.03 0.00 0.00 0.00 0.00 31.44 26.38 2pfu n GLU 95 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 2pfu n GLY 96 N -1.39 0.32 3.11 8.31 0.00 -0.68 -5.01 105.19 109.85 2pfu n GLY 96 Ca -0.10 -0.31 -0.34 0.00 0.00 0.00 0.00 46.02 45.27 2pfu n GLY 96 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2pfu s LYS 97 N -5.15 2.08 -0.08 1.61 -0.14 -1.12 -4.92 119.74 112.01 2pfu s LYS 97 Ca 0.14 -1.57 0.20 0.00 -1.36 0.00 0.00 55.97 53.38 2pfu s LYS 97 Cb -0.06 -3.27 -0.28 0.00 -1.68 0.00 0.00 37.83 32.54 2pfu s LYS 97 CO 0.27 -0.82 0.36 1.63 -0.76 0.00 0.00 175.35 176.03 2pfu n LYS 98 N 4.51 0.67 -0.33 1.68 4.01 -1.26 -4.36 118.16 123.08 2pfu n LYS 98 Ca -0.06 -0.09 0.10 0.00 -0.51 0.00 0.00 58.31 57.75 2pfu n LYS 98 Cb 0.42 -1.55 0.27 0.00 -0.51 0.00 0.00 35.03 33.67 2pfu n LYS 98 CO 0.00 0.00 0.00 0.22 -1.11 0.00 0.00 177.40 176.51 2pfu h ASP 99 N 0.00 0.68 -2.80 4.39 3.58 -1.94 -3.41 116.42 116.92 2pfu h ASP 99 Ca -0.22 0.09 -0.53 0.00 0.42 0.00 0.00 57.03 56.79 2pfu h ASP 99 Cb 1.52 -0.02 0.07 0.00 1.72 0.00 0.00 39.33 42.61 2pfu h ASP 99 CO 0.01 0.26 0.95 0.41 -2.88 0.00 0.00 179.24 178.00 2pfu n THR 100 N -4.81 0.31 -2.32 2.25 -1.04 -1.26 -4.90 114.28 102.52 2pfu n THR 100 Ca 0.20 -0.08 -0.42 0.00 -2.04 0.00 0.00 64.05 61.71 2pfu n THR 100 Cb 0.50 -1.93 -0.03 0.00 -1.82 0.00 0.00 70.33 67.05 2pfu n THR 100 CO 0.00 0.00 0.00 -0.89 -0.64 0.00 0.00 175.07 173.54 2pfu s THR 101 N 0.79 3.87 -0.13 12.58 2.01 -1.26 -4.86 115.64 128.63 2pfu s THR 101 Ca 0.72 1.27 0.03 0.00 0.31 0.00 0.00 61.69 64.02 2pfu s THR 101 Cb -0.52 -3.82 0.01 0.00 0.01 0.00 0.00 72.50 68.18 2pfu s THR 101 CO 0.38 0.03 -0.21 -0.63 -0.69 0.00 0.00 174.62 173.49 2pfu s ILE 102 N 1.99 2.00 -0.06 1.82 1.09 -1.02 -4.05 121.20 122.97 2pfu s ILE 102 Ca 0.61 -0.95 -0.24 0.00 -1.10 0.00 0.00 60.65 58.97 2pfu s ILE 102 Cb -0.30 -1.77 -0.04 0.00 -1.06 0.00 0.00 42.46 39.30 2pfu s ILE 102 CO 0.26 0.54 0.72 -0.36 -0.10 0.00 0.00 174.94 176.00 2pfu s PHE 103 N 0.80 3.58 -0.52 3.97 0.40 -0.98 -0.08 117.98 125.15 2pfu s PHE 103 Ca -0.08 1.27 -0.18 0.00 -0.60 0.00 0.00 56.93 57.35 2pfu s PHE 103 Cb -0.16 -2.82 0.08 0.00 0.51 0.00 0.00 43.02 40.63 2pfu s PHE 103 CO -0.01 0.08 0.57 0.12 0.70 0.00 0.00 175.22 176.68 2pfu s PHE 104 N 0.81 3.11 -0.38 0.36 5.36 -0.50 -1.27 117.98 125.48 2pfu s PHE 104 Ca 0.38 -0.84 -0.13 0.00 -0.96 0.00 0.00 56.93 55.39 2pfu s PHE 104 Cb -0.18 -3.58 0.01 0.00 -0.34 0.00 0.00 43.02 38.93 2pfu s PHE 104 CO 0.19 -1.03 0.26 0.50 -1.46 0.00 0.00 175.22 173.67 2pfu s ARG 105 N 2.25 3.12 -0.13 10.12 3.52 -0.60 -4.10 118.95 133.13 2pfu s ARG 105 Ca 0.10 -0.90 -0.05 0.00 -0.13 0.00 0.00 55.73 54.75 2pfu s ARG 105 Cb -0.23 -3.86 -0.04 0.00 -1.56 0.00 0.00 34.95 29.27 2pfu s ARG 105 CO 0.08 -0.63 0.04 0.00 -0.81 0.00 0.00 175.30 173.98 2pfu s ALA 106 N 1.66 3.41 0.88 6.12 0.00 -1.26 -1.17 121.76 131.40 2pfu s ALA 106 Ca 0.05 -0.76 -0.13 0.00 0.00 0.00 0.00 51.96 51.12 2pfu s ALA 106 Cb -0.18 -1.71 0.06 0.00 0.00 0.00 0.00 23.12 21.29 2pfu s ALA 106 CO 0.09 0.44 0.77 -3.47 0.00 0.00 0.00 175.76 173.59 2pfu n ASP 107 N 2.64 -0.70 0.23 0.00 2.03 -0.75 -4.89 116.55 115.11 2pfu n ASP 107 Ca -0.18 0.45 0.13 0.00 0.52 0.00 0.00 54.79 55.70 2pfu n ASP 107 Cb 0.53 -1.34 0.40 0.00 -0.72 0.00 0.00 41.12 40.00 2pfu n ASP 107 CO 0.00 0.00 0.00 0.07 -1.92 0.00 0.00 177.20 175.35 2pfu h LYS 108 N -1.31 0.00 -1.01 -0.67 2.10 -1.98 -3.07 116.57 110.63 2pfu h LYS 108 Ca -0.44 0.00 -0.50 0.00 -2.00 0.00 0.00 60.65 57.71 2pfu h LYS 108 Cb 1.29 0.00 -0.28 0.00 -0.90 0.00 0.00 32.23 32.34 2pfu h LYS 108 CO 0.40 0.10 0.64 0.25 -2.00 0.00 0.00 179.45 178.83 2pfu n THR 109 N -3.17 3.10 -3.49 0.07 -2.24 -1.26 -4.95 114.28 102.33 2pfu n THR 109 Ca 0.02 -1.91 -0.36 0.00 -2.27 0.00 0.00 64.05 59.53 2pfu n THR 109 Cb 0.45 -0.62 -0.06 0.00 -2.10 0.00 0.00 70.33 68.00 2pfu n THR 109 CO 0.00 0.00 0.00 -0.69 -0.57 0.00 0.00 175.07 173.81 2pfu s VAL 110 N -3.25 5.01 0.12 2.28 1.01 -1.16 -4.64 120.40 119.77 2pfu s VAL 110 Ca 0.53 0.66 -0.02 0.00 0.00 0.00 0.00 61.98 63.15 2pfu s VAL 110 Cb 0.44 -3.69 -0.05 0.00 0.00 0.00 0.00 36.38 33.09 2pfu s VAL 110 CO 0.08 0.35 0.31 -0.62 0.00 0.00 0.00 175.10 175.21 2pfu s ASP 111 N -1.58 6.42 0.56 3.32 -1.08 -1.26 -4.98 116.67 118.07 2pfu s ASP 111 Ca 0.32 0.42 0.28 0.00 -0.52 0.00 0.00 52.55 53.04 2pfu s ASP 111 Cb -0.15 -2.02 1.48 0.00 -1.46 0.00 0.00 42.92 40.77 2pfu s ASP 111 CO 0.17 0.09 1.98 0.22 0.52 0.00 0.00 175.17 178.15 2pfu h TYR 112 N 2.80 0.00 -0.06 -5.34 3.20 -1.98 -1.96 116.97 113.63 2pfu h TYR 112 Ca -0.46 0.00 0.04 0.00 3.14 0.00 0.00 58.73 61.45 2pfu h TYR 112 Cb 1.17 0.00 -0.05 0.00 1.54 0.00 0.00 36.73 39.38 2pfu h TYR 112 CO 0.60 0.00 -0.30 0.93 -1.64 0.00 0.00 178.16 177.76 2pfu h GLU 113 N 0.00 -0.40 -0.00 1.82 3.07 -2.00 -1.49 114.58 115.57 2pfu h GLU 113 Ca 0.22 0.03 -0.11 0.00 -0.50 0.00 0.00 59.36 58.99 2pfu h GLU 113 Cb 1.01 0.09 -0.02 0.00 -0.84 0.00 0.00 28.75 28.99 2pfu h GLU 113 CO -0.00 -0.26 -0.52 1.79 -1.40 0.00 0.00 179.01 178.61 2pfu h THR 114 N -0.41 1.37 -0.74 1.13 1.35 -1.77 -2.66 112.91 111.18 2pfu h THR 114 Ca 0.08 -1.79 0.04 0.00 -0.55 0.00 0.00 66.41 64.19 2pfu h THR 114 Cb 0.53 1.96 -0.04 0.00 -1.73 0.00 0.00 68.15 68.86 2pfu h THR 114 CO -0.29 0.51 0.49 0.25 -0.25 0.00 0.00 175.52 176.23 2pfu h LEU 115 N 0.00 0.77 0.09 3.87 6.46 -1.00 0.27 115.31 125.79 2pfu h LEU 115 Ca -0.00 -0.01 -0.27 0.00 -0.12 0.00 0.00 57.88 57.48 2pfu h LEU 115 Cb 0.92 -0.18 -0.01 0.00 -0.73 0.00 0.00 40.66 40.67 2pfu h LEU 115 CO 0.07 0.53 -1.29 -0.03 -0.62 0.00 0.00 178.44 177.10 2pfu h MET 116 N 0.90 0.20 -0.40 1.25 4.05 -1.16 -2.72 114.93 117.05 2pfu h MET 116 Ca 0.30 -0.34 -0.15 0.00 -0.28 0.00 0.00 59.70 59.22 2pfu h MET 116 Cb 0.06 0.13 -0.01 0.00 -0.80 0.00 0.00 31.60 30.98 2pfu h MET 116 CO -0.09 1.12 -0.35 0.87 0.23 0.00 0.00 176.91 178.69 2pfu h LYS 117 N 0.05 0.94 -0.18 0.39 1.79 -1.05 -0.81 116.57 117.71 2pfu h LYS 117 Ca -0.14 -0.47 -0.20 0.00 -2.18 0.00 0.00 60.65 57.66 2pfu h LYS 117 Cb 1.94 0.01 0.00 0.00 -1.58 0.00 0.00 32.23 32.60 2pfu h LYS 117 CO 0.17 1.13 -0.69 -0.39 -1.08 0.00 0.00 179.45 178.60 2pfu h VAL 118 N 0.77 1.30 0.24 0.50 -1.51 -0.59 -2.37 116.25 114.60 2pfu h VAL 118 Ca 0.07 -1.92 -0.01 0.00 -1.23 0.00 0.00 66.70 63.61 2pfu h VAL 118 Cb 0.94 1.89 0.00 0.00 -2.13 0.00 0.00 31.29 31.99 2pfu h VAL 118 CO 0.09 0.61 -0.12 0.24 -1.23 0.00 0.00 177.57 177.16 2pfu h MET 119 N 0.51 -0.31 -0.74 5.19 2.86 -1.45 0.85 114.93 121.84 2pfu h MET 119 Ca -0.02 0.02 0.09 0.00 -2.06 0.00 0.00 59.70 57.72 2pfu h MET 119 Cb 1.29 0.07 -0.05 0.00 0.06 0.00 0.00 31.60 32.97 2pfu h MET 119 CO 0.14 0.03 0.48 0.22 1.06 0.00 0.00 176.91 178.84 2pfu h ASP 120 N -0.72 0.61 -0.06 1.22 3.58 -1.23 -2.11 116.42 117.70 2pfu h ASP 120 Ca -0.03 0.01 -0.16 0.00 0.42 0.00 0.00 57.03 57.27 2pfu h ASP 120 Cb 0.49 -0.12 0.01 0.00 1.72 0.00 0.00 39.33 41.43 2pfu h ASP 120 CO 0.05 0.38 -0.57 0.74 -2.88 0.00 0.00 179.24 176.96 2pfu h THR 121 N 0.69 1.38 -0.55 2.25 2.02 -1.37 -2.19 112.91 115.14 2pfu h THR 121 Ca 0.33 -1.94 0.11 0.00 0.77 0.00 0.00 66.41 65.68 2pfu h THR 121 Cb 0.40 2.34 -0.09 0.00 -1.74 0.00 0.00 68.15 69.06 2pfu h THR 121 CO -0.12 0.58 0.03 0.25 0.37 0.00 0.00 175.52 176.63 2pfu h LEU 122 N 0.06 -0.18 -0.58 2.58 7.12 -0.17 -0.27 115.31 123.87 2pfu h LEU 122 Ca -0.05 0.13 -0.16 0.00 0.13 0.00 0.00 57.88 57.93 2pfu h LEU 122 Cb 1.24 0.21 -0.01 0.00 -0.53 0.00 0.00 40.66 41.57 2pfu h LEU 122 CO 0.12 -0.07 -0.65 0.45 -0.13 0.00 0.00 178.44 178.16 2pfu h HIS 123 N 0.15 0.31 -0.35 1.25 3.86 -1.52 -2.74 115.15 116.12 2pfu h HIS 123 Ca 0.28 -0.13 0.01 0.00 -1.16 0.00 0.00 60.37 59.37 2pfu h HIS 123 Cb 0.43 -0.05 -0.02 0.00 1.06 0.00 0.00 27.41 28.84 2pfu h HIS 123 CO -0.31 0.82 0.23 1.96 0.86 0.00 0.00 177.93 181.49 2pfu h GLN 124 N 0.17 0.43 -0.69 2.45 4.20 -0.42 -0.55 115.11 120.70 2pfu h GLN 124 Ca -0.01 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.67 2pfu h GLN 124 Cb 1.18 -0.10 0.00 0.00 0.30 0.00 0.00 27.48 28.86 2pfu h GLN 124 CO 0.10 0.28 0.00 0.00 -0.67 0.00 0.00 178.83 178.54 2pfu n ALA 125 N -2.49 2.39 0.00 3.87 0.00 -0.51 -5.05 120.51 118.71 2pfu n ALA 125 Ca 0.02 -1.26 0.00 0.00 0.00 0.00 0.00 53.44 52.21 2pfu n ALA 125 Cb 0.09 -0.93 0.00 0.00 0.00 0.00 0.00 19.45 18.61 2pfu n ALA 125 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2pfu n GLY 126 N 1.66 0.78 2.98 0.00 0.00 -0.22 -5.04 105.19 105.36 2pfu n GLY 126 Ca 0.24 -1.13 -0.03 0.00 0.00 0.00 0.00 46.02 45.10 2pfu n GLY 126 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 2pfu n TYR 127 N 0.00 -2.18 -0.12 1.61 4.01 -1.25 -3.74 117.16 115.49 2pfu n TYR 127 Ca 0.00 0.95 0.07 0.00 -0.16 0.00 0.00 57.90 58.77 2pfu n TYR 127 Cb 0.00 -2.59 0.18 0.00 -0.31 0.00 0.00 39.34 36.62 2pfu n TYR 127 CO 0.00 0.00 0.00 1.28 -0.46 0.00 0.00 176.86 177.68 2pfu n LEU 128 N 0.84 3.09 -3.26 7.72 4.77 -1.26 -4.68 117.00 124.23 2pfu n LEU 128 Ca 0.00 -1.86 -0.24 0.00 -0.03 0.00 0.00 56.01 53.88 2pfu n LEU 128 Cb 0.29 -0.27 -0.08 0.00 -2.33 0.00 0.00 43.42 41.04 2pfu n LEU 128 CO 0.27 0.75 -0.28 0.29 -1.33 0.00 0.00 177.39 177.08 2pfu n LYS 129 N 0.85 0.47 -4.07 3.23 5.02 -1.26 -5.09 118.16 117.29 2pfu n LYS 129 Ca 0.14 -3.12 -0.33 0.00 -2.02 0.00 0.00 58.31 52.98 2pfu n LYS 129 Cb 0.47 -1.43 -0.15 0.00 -0.02 0.00 0.00 35.03 33.89 2pfu n LYS 129 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 2pfu s ILE 130 N -0.51 2.32 0.54 -0.18 1.09 -1.26 -2.42 121.20 120.79 2pfu s ILE 130 Ca 0.34 -0.95 -0.19 0.00 -1.10 0.00 0.00 60.65 58.75 2pfu s ILE 130 Cb 0.11 -2.04 -0.06 0.00 -1.06 0.00 0.00 42.46 39.41 2pfu s ILE 130 CO -0.15 0.44 1.09 -0.83 -0.10 0.00 0.00 174.94 175.39 2pfu s GLY 131 N 1.30 2.47 -0.59 6.18 0.00 0.88 -4.87 107.32 112.69 2pfu s GLY 131 Ca 0.03 0.67 -0.07 0.00 0.00 0.00 0.00 44.72 45.35 2pfu s GLY 131 CO -0.10 1.00 0.45 1.08 0.00 0.00 0.00 173.10 175.54 2pfu s LEU 132 N -3.91 5.72 0.47 0.66 1.43 -1.26 -1.41 118.68 120.38 2pfu s LEU 132 Ca 0.69 -2.41 -0.24 0.00 -1.03 0.00 0.00 54.13 51.14 2pfu s LEU 132 Cb -0.20 -1.98 -0.08 0.00 0.03 0.00 0.00 46.19 43.96 2pfu s LEU 132 CO 0.28 -0.54 1.36 0.55 0.23 0.00 0.00 176.35 178.23 2pfu n VAL 133 N 4.19 3.04 0.00 -1.59 3.14 -1.26 -3.04 118.33 122.81 2pfu n VAL 133 Ca 0.02 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 60.90 2pfu n VAL 133 Cb 0.41 -1.72 0.00 0.00 -1.06 0.00 0.00 33.84 31.47 2pfu n VAL 133 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 2pfu n GLY 134 N 0.70 2.35 3.11 7.55 0.00 -1.26 -4.76 105.19 112.88 2pfu n GLY 134 Ca 0.07 -0.45 -0.02 0.00 0.00 0.00 0.00 46.02 45.62 2pfu n GLY 134 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 2pfu n GLU 135 N 0.00 -1.34 -3.15 1.61 2.13 -1.17 -5.04 120.64 113.68 2pfu n GLU 135 Ca 0.00 1.45 0.04 0.00 0.66 0.00 0.00 57.16 59.31 2pfu n GLU 135 Cb 0.00 -5.55 -0.00 0.00 0.27 0.00 0.00 31.44 26.16 2pfu n GLU 135 CO 0.00 0.00 0.00 -2.00 -0.41 0.00 0.00 177.13 174.72 2pfu s GLU 136 N -3.14 0.54 -0.11 5.31 2.12 -1.26 -5.15 118.70 117.00 2pfu s GLU 136 Ca 0.00 0.73 -0.11 0.00 0.36 0.00 0.00 54.97 55.96 2pfu s GLU 136 Cb -0.00 0.38 -0.05 0.00 0.26 0.00 0.00 34.13 34.72 2pfu s GLU 136 CO 0.76 -0.80 0.23 -0.08 -0.54 0.00 0.00 175.26 174.83 2pfu s THR 137 N 2.85 5.34 -0.14 -1.70 -1.32 -1.26 -5.09 115.64 114.33 2pfu s THR 137 Ca 0.15 0.42 -0.15 0.00 -1.21 0.00 0.00 61.69 60.90 2pfu s THR 137 Cb -0.12 -3.53 0.04 0.00 -1.51 0.00 0.00 72.50 67.38 2pfu s THR 137 CO -0.23 0.54 0.41 0.00 -2.21 0.00 0.00 174.62 173.12 2pfu s ALA 138 N -0.54 -1.01 -0.30 11.08 0.00 -1.26 -5.14 121.76 124.59 2pfu s ALA 138 Ca 0.16 1.09 -0.11 0.00 0.00 0.00 0.00 51.96 53.10 2pfu s ALA 138 Cb -0.13 -0.59 0.18 0.00 0.00 0.00 0.00 23.12 22.58 2pfu s ALA 138 CO 0.05 -0.20 0.96 0.21 0.00 0.00 0.00 175.76 176.78 2pfu s LYS 139 N 0.05 0.26 0.36 0.00 2.20 -1.26 -5.18 119.74 116.17 2pfu s LYS 139 Ca -0.01 0.44 0.04 0.00 -0.36 0.00 0.00 55.97 56.08 2pfu s LYS 139 Cb -0.03 0.24 -0.03 0.00 -1.51 0.00 0.00 37.83 36.50 2pfu s LYS 139 CO 0.01 -0.29 0.15 0.00 -0.36 0.00 0.00 175.35 174.86 2pfu s ALA 140 N 2.94 2.50 0.00 3.13 0.00 -1.26 -5.38 121.76 123.68 2pfu s ALA 140 Ca 0.04 -1.53 0.00 0.00 0.00 0.00 0.00 51.96 50.47 2pfu s ALA 140 Cb -0.11 0.93 0.00 0.00 0.00 0.00 0.00 23.12 23.95 2pfu s ALA 140 CO -0.14 -0.42 0.00 1.17 0.00 0.00 0.00 175.76 176.38