#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1krb s ILE 2 N 0.00 0.73 0.05 1.12 1.01 -1.26 -5.11 121.20 117.74 1krb s ILE 2 Ca 0.00 -0.38 -0.37 0.00 0.00 0.00 0.00 60.65 59.91 1krb s ILE 2 Cb 0.00 -0.99 -0.16 0.00 0.01 0.00 0.00 42.46 41.32 1krb s ILE 2 CO 0.00 0.08 1.44 -2.65 0.00 0.00 0.00 174.94 173.81 1krb n PRO 3 N 5.01 1.33 -1.44 2.79 -0.02 -1.26 -2.13 135.00 139.27 1krb n PRO 3 Ca -0.10 0.48 -0.15 0.00 -2.02 0.00 0.00 63.50 61.71 1krb n PRO 3 Cb 0.48 -2.15 -0.07 0.00 -0.02 0.00 0.00 33.50 31.74 1krb n PRO 3 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1krb n GLY 4 N 2.90 1.55 3.77 -1.23 0.00 -1.26 -4.98 105.19 105.94 1krb n GLY 4 Ca 0.19 -0.28 -0.35 0.00 0.00 0.00 0.00 46.02 45.58 1krb n GLY 4 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1krb s GLU 5 N -3.28 3.26 0.33 1.61 -1.05 -0.91 -5.04 118.70 113.62 1krb s GLU 5 Ca 0.00 1.69 -0.02 0.00 -0.15 0.00 0.00 54.97 56.49 1krb s GLU 5 Cb 0.00 -2.00 -0.04 0.00 -0.44 0.00 0.00 34.13 31.65 1krb s GLU 5 CO 0.00 -0.94 0.56 0.71 0.95 0.00 0.00 175.26 176.54 1krb s TYR 6 N -1.70 3.50 -0.47 4.83 2.02 -1.26 -5.05 117.35 119.22 1krb s TYR 6 Ca 0.74 0.47 0.04 0.00 -0.37 0.00 0.00 57.07 57.95 1krb s TYR 6 Cb -0.26 -1.98 0.17 0.00 -0.40 0.00 0.00 41.96 39.49 1krb s TYR 6 CO 0.29 0.12 0.38 1.58 -1.57 0.00 0.00 175.55 176.35 1krb n HIS 7 N -1.51 -0.11 -2.48 2.71 -0.00 -1.26 -5.10 115.22 107.47 1krb n HIS 7 Ca -0.03 -3.50 -0.42 0.00 -0.00 0.00 0.00 57.72 53.76 1krb n HIS 7 Cb 0.55 0.07 -0.03 0.00 -0.00 0.00 0.00 29.99 30.59 1krb n HIS 7 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 176.34 176.42 1krb s VAL 8 N -0.29 4.22 0.21 3.57 1.01 -1.26 -5.01 120.40 122.84 1krb s VAL 8 Ca 0.32 1.59 -0.30 0.00 0.00 0.00 0.00 61.98 63.59 1krb s VAL 8 Cb 0.03 -4.02 -0.08 0.00 0.00 0.00 0.00 36.38 32.31 1krb s VAL 8 CO -0.19 0.11 1.04 -1.59 0.00 0.00 0.00 175.10 174.47 1krb s LYS 9 N 1.16 4.69 0.60 2.72 -2.85 -1.26 -5.00 119.74 119.80 1krb s LYS 9 Ca 0.57 1.64 -0.19 0.00 -1.00 0.00 0.00 55.97 56.99 1krb s LYS 9 Cb -0.27 -3.27 -0.03 0.00 -2.06 0.00 0.00 37.83 32.19 1krb s LYS 9 CO 0.28 0.25 1.27 -1.25 0.10 0.00 0.00 175.35 175.99 1krb s PRO 10 N -0.79 2.90 0.00 1.78 0.04 -1.26 -4.92 135.00 132.75 1krb s PRO 10 Ca 0.46 1.99 0.00 0.00 0.04 0.00 0.00 61.00 63.48 1krb s PRO 10 Cb -0.28 -1.99 0.00 0.00 0.04 0.00 0.00 34.50 32.27 1krb s PRO 10 CO 0.35 -1.31 0.00 0.41 0.04 0.00 0.00 177.00 176.49 1krb n GLY 11 N 0.69 0.80 3.24 0.56 0.00 -1.26 -5.14 105.19 104.08 1krb n GLY 11 Ca 0.13 -1.75 -0.10 0.00 0.00 0.00 0.00 46.02 44.31 1krb n GLY 11 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1krb s GLN 12 N -2.00 1.07 -0.10 1.61 -0.21 -1.26 -5.15 119.66 113.62 1krb s GLN 12 Ca 0.00 -1.37 0.04 0.00 0.02 0.00 0.00 55.36 54.05 1krb s GLN 12 Cb 0.00 0.30 -0.00 0.00 1.00 0.00 0.00 33.01 34.31 1krb s GLN 12 CO 0.00 -0.35 -0.24 0.42 -2.12 0.00 0.00 175.29 173.00 1krb s ILE 13 N -4.04 2.09 -0.21 1.08 -1.09 -1.26 -5.10 121.20 112.67 1krb s ILE 13 Ca 0.24 -1.02 -0.17 0.00 -2.23 0.00 0.00 60.65 57.48 1krb s ILE 13 Cb 0.06 -1.79 -0.04 0.00 -1.58 0.00 0.00 42.46 39.11 1krb s ILE 13 CO 0.03 0.56 0.43 0.00 -1.23 0.00 0.00 174.94 174.73 1krb s ALA 14 N 0.27 3.56 0.07 9.38 0.00 -1.26 -5.07 121.76 128.71 1krb s ALA 14 Ca -0.17 -0.54 -0.04 0.00 0.00 0.00 0.00 51.96 51.21 1krb s ALA 14 Cb -0.17 -2.71 -0.05 0.00 0.00 0.00 0.00 23.12 20.19 1krb s ALA 14 CO 0.08 -0.41 0.30 -0.51 0.00 0.00 0.00 175.76 175.22 1krb s LEU 15 N 1.56 4.33 -1.20 0.00 1.43 -1.26 -4.63 118.68 118.91 1krb s LEU 15 Ca 0.20 0.51 -0.27 0.00 -1.03 0.00 0.00 54.13 53.53 1krb s LEU 15 Cb -0.15 -2.98 0.02 0.00 0.03 0.00 0.00 46.19 43.11 1krb s LEU 15 CO 0.09 0.16 0.70 0.59 0.23 0.00 0.00 176.35 178.11 1krb n ASN 16 N 0.54 -4.30 -4.79 2.29 4.13 -1.26 -4.93 115.26 106.94 1krb n ASN 16 Ca -0.06 -1.18 -0.37 0.00 1.68 0.00 0.00 54.58 54.65 1krb n ASN 16 Cb 0.52 -2.39 -0.06 0.00 -1.54 0.00 0.00 39.78 36.30 1krb n ASN 16 CO 0.00 0.00 0.00 0.42 0.28 0.00 0.00 177.26 177.96 1krb s THR 17 N -3.55 4.35 -0.31 3.41 -4.23 -1.26 -3.97 115.64 110.07 1krb s THR 17 Ca 0.45 1.62 0.00 0.00 -1.18 0.00 0.00 61.69 62.59 1krb s THR 17 Cb -0.21 -3.97 0.00 0.00 1.34 0.00 0.00 72.50 69.66 1krb s THR 17 CO 0.93 0.19 0.00 0.61 -0.54 0.00 0.00 174.62 175.81 1krb n GLY 18 N 0.68 0.34 3.14 3.99 0.00 -1.26 -5.04 105.19 107.04 1krb n GLY 18 Ca -0.00 -0.79 -0.24 0.00 0.00 0.00 0.00 46.02 44.99 1krb n GLY 18 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1krb s ARG 19 N -3.66 1.29 0.35 1.61 0.52 -1.25 -5.11 118.95 112.69 1krb s ARG 19 Ca 0.00 -0.59 -0.28 0.00 -0.52 0.00 0.00 55.73 54.34 1krb s ARG 19 Cb 0.00 -1.26 -0.12 0.00 0.52 0.00 0.00 34.95 34.09 1krb s ARG 19 CO 0.00 0.34 1.30 0.00 0.02 0.00 0.00 175.30 176.96 1krb n ALA 20 N 2.64 1.34 -2.13 2.13 0.00 -1.26 -4.84 120.51 118.39 1krb n ALA 20 Ca -0.15 0.35 -0.07 0.00 0.00 0.00 0.00 53.44 53.57 1krb n ALA 20 Cb 0.54 -2.26 -0.10 0.00 0.00 0.00 0.00 19.45 17.63 1krb n ALA 20 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1krb s THR 21 N -1.10 0.20 0.08 0.00 -4.23 -1.26 -1.23 115.64 108.09 1krb s THR 21 Ca 0.56 -1.79 -0.18 0.00 -1.18 0.00 0.00 61.69 59.10 1krb s THR 21 Cb -0.56 -1.58 0.04 0.00 1.34 0.00 0.00 72.50 71.74 1krb s THR 21 CO 0.62 -0.91 0.42 0.00 -0.54 0.00 0.00 174.62 174.22 1krb s ARG 23 N -3.01 2.70 0.00 0.00 0.52 -1.26 -0.19 118.95 117.71 1krb s ARG 23 Ca -0.02 -0.62 -0.00 0.00 -0.52 0.00 0.00 55.73 54.57 1krb s ARG 23 Cb 0.00 -2.60 -0.00 0.00 0.52 0.00 0.00 34.95 32.87 1krb s ARG 23 CO -0.06 0.63 0.00 0.08 0.02 0.00 0.00 175.30 175.97 1krb s VAL 24 N -0.97 0.01 -0.17 3.52 1.01 -0.28 -4.98 120.40 118.54 1krb s VAL 24 Ca 0.16 -0.12 -0.18 0.00 0.00 0.00 0.00 61.98 61.84 1krb s VAL 24 Cb -0.11 -0.05 -0.04 0.00 0.00 0.00 0.00 36.38 36.18 1krb s VAL 24 CO 0.06 -0.07 0.51 -0.69 0.00 0.00 0.00 175.10 174.92 1krb s VAL 25 N -0.19 5.13 -0.02 2.92 1.01 -1.26 -1.15 120.40 126.84 1krb s VAL 25 Ca -0.02 0.96 0.08 0.00 0.00 0.00 0.00 61.98 63.00 1krb s VAL 25 Cb -0.01 -3.84 -0.02 0.00 0.00 0.00 0.00 36.38 32.51 1krb s VAL 25 CO -0.00 0.23 -0.26 -0.69 0.00 0.00 0.00 175.10 174.38 1krb s VAL 26 N 1.30 2.02 -0.06 2.92 1.01 0.74 -4.54 120.40 123.79 1krb s VAL 26 Ca 0.25 -1.09 0.00 0.00 0.00 0.00 0.00 61.98 61.14 1krb s VAL 26 Cb -0.15 -1.67 0.02 0.00 0.00 0.00 0.00 36.38 34.58 1krb s VAL 26 CO 0.10 0.57 -0.03 -0.70 0.00 0.00 0.00 175.10 175.04 1krb s GLU 27 N -0.59 0.78 -0.49 2.72 2.12 -0.83 -0.20 118.70 122.20 1krb s GLU 27 Ca 0.09 -0.04 -0.28 0.00 0.36 0.00 0.00 54.97 55.11 1krb s GLU 27 Cb -0.10 -0.91 0.03 0.00 0.26 0.00 0.00 34.13 33.41 1krb s GLU 27 CO -0.01 -0.17 1.09 1.21 -0.54 0.00 0.00 175.26 176.85 1krb s ASN 28 N 1.32 6.57 0.00 -1.70 2.47 0.77 -0.27 114.94 124.10 1krb s ASN 28 Ca -0.05 0.32 0.25 0.00 0.42 0.00 0.00 52.86 53.80 1krb s ASN 28 Cb -0.13 -2.52 0.55 0.00 -1.45 0.00 0.00 41.25 37.69 1krb s ASN 28 CO -0.02 -1.24 1.46 1.41 -3.72 0.00 0.00 177.10 174.99 1krb n HIS 29 N 7.76 0.04 -1.97 0.43 8.25 -0.18 -0.54 115.22 129.01 1krb n HIS 29 Ca 0.10 -0.02 -0.28 0.00 -0.26 0.00 0.00 57.72 57.25 1krb n HIS 29 Cb 0.49 0.00 0.08 0.00 1.12 0.00 0.00 29.99 31.68 1krb n HIS 29 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 1krb s GLY 30 N -1.94 1.61 0.00 -1.41 0.00 -1.25 -4.90 107.32 99.43 1krb s GLY 30 Ca 0.33 -0.65 0.25 0.00 0.00 0.00 0.00 44.72 44.65 1krb s GLY 30 CO 0.31 -0.21 1.44 2.09 0.00 0.00 0.00 173.10 176.74 1krb n ASP 31 N -3.17 1.97 -4.33 1.64 5.68 -1.26 -4.09 116.55 113.00 1krb n ASP 31 Ca 0.08 -1.54 -0.26 0.00 -0.50 0.00 0.00 54.79 52.56 1krb n ASP 31 Cb 0.60 0.11 -0.13 0.00 -1.14 0.00 0.00 41.12 40.57 1krb n ASP 31 CO 0.00 0.00 0.00 -0.13 -1.33 0.00 0.00 177.20 175.74 1krb s ARG 32 N -2.18 1.27 0.56 0.11 0.52 -1.26 -4.79 118.95 113.18 1krb s ARG 32 Ca 0.29 -1.22 -0.20 0.00 -0.52 0.00 0.00 55.73 54.07 1krb s ARG 32 Cb 0.20 -1.62 -0.04 0.00 0.52 0.00 0.00 34.95 34.01 1krb s ARG 32 CO 0.40 0.38 1.24 -1.25 0.02 0.00 0.00 175.30 176.10 1krb s PRO 33 N -1.91 3.12 -0.06 3.54 0.04 -1.26 -4.47 135.00 134.00 1krb s PRO 33 Ca 0.10 1.94 0.01 0.00 0.04 0.00 0.00 61.00 63.08 1krb s PRO 33 Cb -0.10 -2.09 0.02 0.00 0.04 0.00 0.00 34.50 32.37 1krb s PRO 33 CO 0.05 -1.11 -0.07 0.42 0.04 0.00 0.00 177.00 176.32 1krb s ILE 34 N -1.50 0.77 -0.15 0.56 1.01 -0.38 -5.00 121.20 116.52 1krb s ILE 34 Ca 0.74 -0.24 0.02 0.00 0.00 0.00 0.00 60.65 61.17 1krb s ILE 34 Cb -0.33 -0.77 0.01 0.00 0.01 0.00 0.00 42.46 41.38 1krb s ILE 34 CO 0.37 0.29 -0.21 -1.58 0.00 0.00 0.00 174.94 173.81 1krb s GLN 35 N 1.00 3.04 -0.12 2.79 0.74 -1.26 0.09 119.66 125.94 1krb s GLN 35 Ca -0.09 -0.84 -0.03 0.00 0.05 0.00 0.00 55.36 54.45 1krb s GLN 35 Cb -0.14 -2.47 -0.03 0.00 1.10 0.00 0.00 33.01 31.47 1krb s GLN 35 CO -0.00 -0.03 -0.02 0.08 -0.55 0.00 0.00 175.29 174.77 1krb s VAL 36 N 0.86 4.06 0.64 1.34 1.01 -0.53 -4.96 120.40 122.82 1krb s VAL 36 Ca -0.06 -0.32 -0.09 0.00 0.00 0.00 0.00 61.98 61.51 1krb s VAL 36 Cb -0.15 -2.74 -0.00 0.00 0.00 0.00 0.00 36.38 33.48 1krb s VAL 36 CO -0.03 0.54 1.01 -0.83 0.00 0.00 0.00 175.10 175.79 1krb s GLY 37 N -0.21 1.62 0.36 4.51 0.00 -1.26 -1.70 107.32 110.64 1krb s GLY 37 Ca 0.04 -0.39 0.06 0.00 0.00 0.00 0.00 44.72 44.43 1krb s GLY 37 CO 0.02 -0.08 1.95 1.48 0.00 0.00 0.00 173.10 176.48 1krb h SER 38 N -0.39 0.68 -0.18 1.64 4.64 -1.75 -3.12 113.55 115.08 1krb h SER 38 Ca -0.45 0.01 0.00 0.00 -0.47 0.00 0.00 61.79 60.87 1krb h SER 38 Cb 1.24 -0.14 0.00 0.00 -0.31 0.00 0.00 62.40 63.18 1krb h SER 38 CO 0.62 0.44 0.00 1.41 -0.87 0.00 0.00 176.83 178.43 1krb n HIS 39 N -4.48 0.23 -2.31 4.77 8.25 -1.26 -3.20 115.22 117.21 1krb n HIS 39 Ca 0.11 -0.18 -0.41 0.00 -0.26 0.00 0.00 57.72 56.98 1krb n HIS 39 Cb 0.24 -0.01 -0.03 0.00 1.12 0.00 0.00 29.99 31.31 1krb n HIS 39 CO 0.00 0.00 0.00 -0.47 0.64 0.00 0.00 176.34 176.51 1krb s TYR 40 N -1.14 3.35 -0.44 4.41 6.14 -1.18 -4.91 117.35 123.57 1krb s TYR 40 Ca 0.22 1.53 -0.27 0.00 0.64 0.00 0.00 57.07 59.19 1krb s TYR 40 Cb 0.14 -3.47 -0.02 0.00 0.42 0.00 0.00 41.96 39.02 1krb s TYR 40 CO 0.19 -1.20 1.89 -1.58 0.64 0.00 0.00 175.55 175.49 1krb s HIS 41 N -0.94 1.67 0.28 4.97 5.65 -1.26 -4.42 115.29 121.25 1krb s HIS 41 Ca 0.48 0.77 0.03 0.00 0.25 0.00 0.00 55.06 56.59 1krb s HIS 41 Cb -0.35 -4.06 0.65 0.00 -1.18 0.00 0.00 32.58 27.64 1krb s HIS 41 CO 0.45 -2.71 1.76 0.35 -0.65 0.00 0.00 174.74 173.94 1krb h PHE 42 N 14.31 0.89 0.00 3.88 3.57 -1.60 -1.30 116.94 136.68 1krb h PHE 42 Ca -0.30 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.23 1krb h PHE 42 Cb 1.18 -0.25 0.00 0.00 2.79 0.00 0.00 35.95 39.67 1krb h PHE 42 CO 0.99 0.18 0.07 0.00 -2.23 0.00 0.00 178.31 177.31 1krb n ALA 43 N -2.39 0.95 -1.44 2.41 0.00 -1.21 -1.93 120.51 116.90 1krb n ALA 43 Ca 0.20 0.18 0.04 0.00 0.00 0.00 0.00 53.44 53.87 1krb n ALA 43 Cb 0.52 -1.19 0.20 0.00 0.00 0.00 0.00 19.45 18.98 1krb n ALA 43 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1krb n GLU 44 N -2.21 1.68 -1.26 0.00 1.02 -0.49 -4.97 120.64 114.42 1krb n GLU 44 Ca -0.01 -3.13 -0.30 0.00 -0.02 0.00 0.00 57.16 53.70 1krb n GLU 44 Cb 0.10 -1.67 0.22 0.00 -0.02 0.00 0.00 31.44 30.07 1krb n GLU 44 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 1krb s VAL 45 N -3.16 1.73 0.01 2.62 -7.23 -0.81 -4.48 120.40 109.09 1krb s VAL 45 Ca 0.39 0.00 -0.37 0.00 -1.81 0.00 0.00 61.98 60.19 1krb s VAL 45 Cb 0.36 -2.59 -0.16 0.00 0.56 0.00 0.00 36.38 34.55 1krb s VAL 45 CO -0.03 0.00 1.44 -3.20 -0.31 0.00 0.00 175.10 173.00 1krb n ASN 46 N -4.48 1.88 0.22 4.85 2.85 -1.26 -4.82 115.26 114.51 1krb n ASN 46 Ca 0.12 1.11 0.10 0.00 -0.11 0.00 0.00 54.58 55.80 1krb n ASN 46 Cb 0.59 -1.19 0.54 0.00 1.24 0.00 0.00 39.78 40.96 1krb n ASN 46 CO 0.00 0.00 0.00 -0.65 -2.11 0.00 0.00 177.26 174.50 1krb h PRO 47 N 5.22 0.00 0.00 1.20 0.11 -1.99 -1.26 132.00 135.29 1krb h PRO 47 Ca -0.47 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.64 1krb h PRO 47 Cb 1.33 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.44 1krb h PRO 47 CO 0.82 0.00 0.00 0.00 -0.21 0.00 0.00 178.00 178.61 1krb h ALA 48 N 1.38 1.00 -2.13 -0.75 0.00 -1.96 -3.42 119.26 113.38 1krb h ALA 48 Ca 0.00 0.00 -0.59 0.00 0.00 0.00 0.00 54.91 54.32 1krb h ALA 48 Cb 0.51 0.00 -0.07 0.00 0.00 0.00 0.00 17.79 18.23 1krb h ALA 48 CO 0.00 0.00 0.67 -0.51 0.00 0.00 0.00 179.25 179.41 1krb s LEU 49 N -5.94 4.06 -0.25 0.00 1.43 -0.48 -1.01 118.68 116.49 1krb s LEU 49 Ca 0.04 1.13 -0.14 0.00 -1.03 0.00 0.00 54.13 54.13 1krb s LEU 49 Cb 0.08 -3.39 -0.04 0.00 0.03 0.00 0.00 46.19 42.87 1krb s LEU 49 CO 0.57 -0.67 0.34 -0.75 0.23 0.00 0.00 176.35 176.07 1krb s LYS 50 N 3.17 4.05 0.16 1.70 2.20 0.63 -4.90 119.74 126.75 1krb s LYS 50 Ca 0.40 0.00 -0.24 0.00 -0.36 0.00 0.00 55.97 55.78 1krb s LYS 50 Cb -0.14 -3.62 0.08 0.00 -1.51 0.00 0.00 37.83 32.64 1krb s LYS 50 CO 0.09 -0.18 1.04 -0.59 -0.36 0.00 0.00 175.35 175.35 1krb s PHE 51 N 1.76 0.01 -0.97 4.03 -0.71 -1.26 -1.97 117.98 118.86 1krb s PHE 51 Ca 0.14 -0.36 -0.24 0.00 -1.04 0.00 0.00 56.93 55.44 1krb s PHE 51 Cb -0.15 0.67 0.02 0.00 -1.21 0.00 0.00 43.02 42.35 1krb s PHE 51 CO 0.09 -0.84 1.61 0.34 -1.34 0.00 0.00 175.22 175.08 1krb s ASP 52 N -3.25 6.04 0.46 1.98 -1.08 -1.26 -4.78 116.67 114.77 1krb s ASP 52 Ca 0.19 -1.15 0.12 0.00 -0.52 0.00 0.00 52.55 51.18 1krb s ASP 52 Cb -0.02 -2.57 1.05 0.00 -1.46 0.00 0.00 42.92 39.93 1krb s ASP 52 CO 0.04 -1.93 2.08 0.03 0.52 0.00 0.00 175.17 175.91 1krb h ARG 53 N 10.35 0.23 -0.37 4.34 2.47 -1.97 -2.45 114.38 126.99 1krb h ARG 53 Ca 0.15 -0.02 -0.03 0.00 -1.26 0.00 0.00 59.98 58.82 1krb h ARG 53 Cb 1.01 -0.05 -0.02 0.00 -1.65 0.00 0.00 29.97 29.26 1krb h ARG 53 CO 1.35 0.19 0.10 0.37 0.56 0.00 0.00 179.97 182.53 1krb h GLN 54 N 0.24 0.53 0.05 0.04 4.15 -1.95 -2.83 115.11 115.34 1krb h GLN 54 Ca 0.06 -0.08 -0.26 0.00 0.77 0.00 0.00 58.65 59.14 1krb h GLN 54 Cb 0.03 -0.09 0.01 0.00 0.21 0.00 0.00 27.48 27.64 1krb h GLN 54 CO -0.01 0.49 -1.08 0.37 -1.93 0.00 0.00 178.83 176.67 1krb h GLN 55 N 0.53 0.46 -0.60 1.69 5.75 -1.85 -3.28 115.11 117.81 1krb h GLN 55 Ca 0.12 -0.57 0.00 0.00 -0.15 0.00 0.00 58.65 58.05 1krb h GLN 55 Cb 0.19 0.18 0.00 0.00 1.07 0.00 0.00 27.48 28.92 1krb h GLN 55 CO -0.00 1.21 0.00 0.00 -2.65 0.00 0.00 178.83 177.39 1krb n ALA 56 N -2.58 2.53 -2.27 3.38 0.00 -1.07 -4.87 120.51 115.63 1krb n ALA 56 Ca -0.09 -0.06 -0.43 0.00 0.00 0.00 0.00 53.44 52.86 1krb n ALA 56 Cb 0.91 -1.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.34 1krb n ALA 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1krb s ALA 57 N -1.43 3.38 0.00 0.00 0.00 -1.20 -2.32 121.76 120.19 1krb s ALA 57 Ca 0.02 0.35 0.00 0.00 0.00 0.00 0.00 51.96 52.33 1krb s ALA 57 Cb 0.01 -3.79 0.00 0.00 0.00 0.00 0.00 23.12 19.35 1krb s ALA 57 CO 0.01 -1.75 0.00 0.41 0.00 0.00 0.00 175.76 174.43 1krb n GLY 58 N 4.36 0.57 3.66 0.00 0.00 -1.26 -5.01 105.19 107.51 1krb n GLY 58 Ca 0.16 -0.34 -0.23 0.00 0.00 0.00 0.00 46.02 45.61 1krb n GLY 58 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1krb s TYR 59 N -2.00 2.73 0.22 1.61 1.51 -0.98 -0.41 117.35 120.03 1krb s TYR 59 Ca 0.00 -0.21 -0.01 0.00 -1.01 0.00 0.00 57.07 55.84 1krb s TYR 59 Cb 0.00 -1.21 -0.04 0.00 -0.11 0.00 0.00 41.96 40.60 1krb s TYR 59 CO 0.00 0.61 0.17 -0.98 -1.11 0.00 0.00 175.55 174.24 1krb s ARG 60 N -3.66 1.30 0.21 -0.62 1.70 -0.12 -1.80 118.95 115.95 1krb s ARG 60 Ca 0.31 -1.66 -0.30 0.00 -0.47 0.00 0.00 55.73 53.61 1krb s ARG 60 Cb -0.07 0.29 -0.09 0.00 -0.57 0.00 0.00 34.95 34.52 1krb s ARG 60 CO 0.20 -0.44 1.29 -0.51 -1.08 0.00 0.00 175.30 174.76 1krb s LEU 61 N -3.18 4.42 -1.37 -1.89 1.43 -1.19 -0.26 118.68 116.63 1krb s LEU 61 Ca 0.38 2.40 -0.09 0.00 -1.03 0.00 0.00 54.13 55.80 1krb s LEU 61 Cb 0.06 -3.61 0.10 0.00 0.03 0.00 0.00 46.19 42.76 1krb s LEU 61 CO 0.14 -0.50 2.26 -3.20 0.23 0.00 0.00 176.35 175.27 1krb n ASN 62 N 2.46 6.45 -4.27 2.29 2.85 -0.30 -4.66 115.26 120.08 1krb n ASN 62 Ca 0.05 -3.00 -0.17 0.00 -0.11 0.00 0.00 54.58 51.35 1krb n ASN 62 Cb 0.43 -1.48 -0.11 0.00 1.24 0.00 0.00 39.78 39.87 1krb n ASN 62 CO 0.00 0.00 0.00 0.27 -2.11 0.00 0.00 177.26 175.42 1krb s ILE 63 N 0.52 1.36 0.30 -1.44 -4.36 -1.26 -4.95 121.20 111.36 1krb s ILE 63 Ca 0.50 -1.93 -0.29 0.00 -0.26 0.00 0.00 60.65 58.67 1krb s ILE 63 Cb 0.14 -1.74 -0.13 0.00 1.25 0.00 0.00 42.46 41.99 1krb s ILE 63 CO -0.05 -0.56 1.34 -0.81 0.24 0.00 0.00 174.94 175.10 1krb n PRO 64 N 0.11 2.10 -1.58 0.37 -0.04 -1.26 -4.84 135.00 129.87 1krb n PRO 64 Ca -0.12 0.74 -0.51 0.00 -0.04 0.00 0.00 63.50 63.57 1krb n PRO 64 Cb 0.59 -2.36 -0.05 0.00 -0.04 0.00 0.00 33.50 31.64 1krb n PRO 64 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1krb n ALA 65 N 1.04 -0.99 -0.26 0.55 0.00 -1.26 -2.01 120.51 117.58 1krb n ALA 65 Ca 0.08 0.49 0.00 0.00 0.00 0.00 0.00 53.44 54.01 1krb n ALA 65 Cb 0.34 -2.04 0.00 0.00 0.00 0.00 0.00 19.45 17.75 1krb n ALA 65 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1krb n GLY 66 N 2.25 1.00 4.03 0.00 0.00 -1.26 -5.05 105.19 106.14 1krb n GLY 66 Ca 0.17 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 46.00 1krb n GLY 66 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1krb s THR 67 N -2.72 2.30 0.22 2.61 -4.23 -0.85 -4.93 115.64 108.04 1krb s THR 67 Ca 0.00 -1.02 -0.11 0.00 -1.18 0.00 0.00 61.69 59.38 1krb s THR 67 Cb 0.00 -2.32 -0.01 0.00 1.34 0.00 0.00 72.50 71.51 1krb s THR 67 CO 0.00 0.00 0.40 0.00 -0.54 0.00 0.00 174.62 174.48 1krb s ALA 68 N -2.61 -0.09 -0.15 3.99 0.00 -1.26 -2.07 121.76 119.57 1krb s ALA 68 Ca 0.60 -0.91 0.02 0.00 0.00 0.00 0.00 51.96 51.66 1krb s ALA 68 Cb -0.06 1.03 0.01 0.00 0.00 0.00 0.00 23.12 24.10 1krb s ALA 68 CO 0.37 -0.77 -0.21 0.08 0.00 0.00 0.00 175.76 175.24 1krb s VAL 69 N -4.01 2.01 -0.05 0.00 1.01 -0.69 -4.97 120.40 113.71 1krb s VAL 69 Ca 0.22 -0.93 -0.08 0.00 0.00 0.00 0.00 61.98 61.18 1krb s VAL 69 Cb 0.01 -1.80 -0.05 0.00 0.00 0.00 0.00 36.38 34.55 1krb s VAL 69 CO 0.06 0.54 0.24 -0.60 0.00 0.00 0.00 175.10 175.34 1krb s ARG 70 N 1.04 3.59 -0.29 2.72 3.52 -1.26 -1.46 118.95 126.82 1krb s ARG 70 Ca -0.02 0.00 0.02 0.00 -0.13 0.00 0.00 55.73 55.60 1krb s ARG 70 Cb -0.14 -3.15 0.08 0.00 -1.56 0.00 0.00 34.95 30.18 1krb s ARG 70 CO -0.07 0.71 0.01 -0.06 -0.81 0.00 0.00 175.30 175.08 1krb s PHE 71 N -1.14 2.82 0.68 5.12 0.40 0.11 -4.99 117.98 120.97 1krb s PHE 71 Ca 0.22 -2.25 -0.13 0.00 -0.60 0.00 0.00 56.93 54.17 1krb s PHE 71 Cb -0.13 -2.12 0.01 0.00 0.51 0.00 0.00 43.02 41.28 1krb s PHE 71 CO 0.11 -0.87 1.07 -1.21 0.70 0.00 0.00 175.22 175.02 1krb s GLU 72 N 1.24 2.87 0.05 0.44 0.41 -1.26 -1.25 118.70 121.19 1krb s GLU 72 Ca 0.03 1.12 -0.36 0.00 -0.41 0.00 0.00 54.97 55.36 1krb s GLU 72 Cb -0.19 -1.98 -0.15 0.00 -1.78 0.00 0.00 34.13 30.04 1krb s GLU 72 CO -0.11 -1.16 1.56 -2.30 -0.49 0.00 0.00 175.26 172.77 1krb n PRO 73 N -2.84 1.70 -0.49 0.39 -0.02 -1.26 -1.01 135.00 131.47 1krb n PRO 73 Ca 0.09 0.62 0.00 0.00 -2.02 0.00 0.00 63.50 62.18 1krb n PRO 73 Cb 0.53 -2.35 0.00 0.00 -0.02 0.00 0.00 33.50 31.66 1krb n PRO 73 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1krb n GLY 74 N 3.36 1.43 3.76 -1.23 0.00 0.30 -5.02 105.19 107.80 1krb n GLY 74 Ca 0.19 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.81 1krb n GLY 74 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1krb s GLN 75 N -0.22 4.50 -0.03 1.61 0.74 -0.18 -4.69 119.66 121.40 1krb s GLN 75 Ca 0.00 2.01 0.04 0.00 0.05 0.00 0.00 55.36 57.46 1krb s GLN 75 Cb 0.00 -3.13 -0.01 0.00 1.10 0.00 0.00 33.01 30.97 1krb s GLN 75 CO 0.00 0.01 -0.16 0.21 -0.55 0.00 0.00 175.29 174.81 1krb s LYS 76 N -1.60 1.46 -0.04 1.67 2.20 -1.26 -0.16 119.74 122.01 1krb s LYS 76 Ca 0.47 -0.55 -0.29 0.00 -0.36 0.00 0.00 55.97 55.23 1krb s LYS 76 Cb -0.36 -1.34 0.10 0.00 -1.51 0.00 0.00 37.83 34.73 1krb s LYS 76 CO 0.47 0.27 0.88 -0.98 -0.36 0.00 0.00 175.35 175.64 1krb s ARG 77 N -0.13 0.80 -0.25 4.03 1.70 0.71 -4.98 118.95 120.84 1krb s ARG 77 Ca 0.01 -0.15 -0.12 0.00 -0.47 0.00 0.00 55.73 55.00 1krb s ARG 77 Cb -0.09 0.37 -0.05 0.00 -0.57 0.00 0.00 34.95 34.62 1krb s ARG 77 CO 0.01 -0.32 0.22 -2.00 -1.08 0.00 0.00 175.30 172.12 1krb s GLU 78 N -2.48 4.04 0.28 3.89 2.12 -1.26 -0.18 118.70 125.11 1krb s GLU 78 Ca 0.02 -0.20 0.10 0.00 0.36 0.00 0.00 54.97 55.25 1krb s GLU 78 Cb -0.01 -3.59 -0.05 0.00 0.26 0.00 0.00 34.13 30.75 1krb s GLU 78 CO -0.05 -0.05 -0.03 0.14 -0.54 0.00 0.00 175.26 174.73 1krb s VAL 79 N 1.39 3.16 -0.16 3.70 -7.23 -0.30 -4.94 120.40 116.02 1krb s VAL 79 Ca 0.09 -2.00 -0.01 0.00 -1.81 0.00 0.00 61.98 58.25 1krb s VAL 79 Cb -0.15 -2.75 -0.01 0.00 0.56 0.00 0.00 36.38 34.03 1krb s VAL 79 CO 0.07 -0.35 -0.10 -0.70 -0.31 0.00 0.00 175.10 173.71 1krb s GLU 80 N -3.66 3.38 0.16 4.82 2.12 -1.26 -1.13 118.70 123.14 1krb s GLU 80 Ca 0.32 -0.66 0.05 0.00 0.36 0.00 0.00 54.97 55.03 1krb s GLU 80 Cb -0.05 -2.76 -0.04 0.00 0.26 0.00 0.00 34.13 31.55 1krb s GLU 80 CO 0.19 0.08 0.17 -0.51 -0.54 0.00 0.00 175.26 174.65 1krb s LEU 81 N 0.72 3.92 -0.02 2.70 1.02 0.74 -1.15 118.68 126.61 1krb s LEU 81 Ca -0.05 -0.07 0.03 0.00 0.02 0.00 0.00 54.13 54.07 1krb s LEU 81 Cb -0.15 -2.52 -0.01 0.00 0.02 0.00 0.00 46.19 43.53 1krb s LEU 81 CO 0.02 0.06 -0.11 0.54 0.02 0.00 0.00 176.35 176.87 1krb s VAL 82 N -1.76 0.93 0.30 -1.59 0.11 0.64 -1.97 120.40 117.05 1krb s VAL 82 Ca 0.32 -0.48 -0.29 0.00 -2.93 0.00 0.00 61.98 58.59 1krb s VAL 82 Cb -0.10 -0.79 -0.10 0.00 -1.53 0.00 0.00 36.38 33.86 1krb s VAL 82 CO 0.25 0.27 1.23 0.00 -3.33 0.00 0.00 175.10 173.52 1krb s ALA 83 N -0.15 3.47 0.88 1.54 0.00 -0.37 -0.95 121.76 126.19 1krb s ALA 83 Ca 0.02 1.12 -0.11 0.00 0.00 0.00 0.00 51.96 52.99 1krb s ALA 83 Cb -0.06 -3.43 0.12 0.00 0.00 0.00 0.00 23.12 19.76 1krb s ALA 83 CO -0.00 -0.46 1.15 1.19 0.00 0.00 0.00 175.76 177.63 1krb n PHE 84 N 1.09 0.94 -1.49 0.00 3.72 0.46 -4.88 117.46 117.30 1krb n PHE 84 Ca 0.00 0.40 0.00 0.00 -0.05 0.00 0.00 57.45 57.80 1krb n PHE 84 Cb 0.43 -2.03 0.00 0.00 -0.94 0.00 0.00 39.48 36.94 1krb n PHE 84 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1krb n ALA 85 N -3.88 0.00 -0.81 4.37 0.00 -1.26 -4.85 120.51 114.08 1krb n ALA 85 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.56 1krb n ALA 85 Cb 0.51 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.96 1krb n ALA 85 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1krb n GLY 86 N 2.83 2.90 0.04 0.00 0.00 -1.26 -1.24 105.19 108.46 1krb n GLY 86 Ca 0.00 -0.25 0.13 0.00 0.00 0.00 0.00 46.02 45.90 1krb n GLY 86 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1krb n HIS 87 N 13.61 0.33 -3.56 1.61 8.25 -1.26 -4.92 115.22 129.29 1krb n HIS 87 Ca 0.00 0.10 -0.21 0.00 -0.26 0.00 0.00 57.72 57.34 1krb n HIS 87 Cb 0.00 -0.59 0.08 0.00 1.12 0.00 0.00 29.99 30.60 1krb n HIS 87 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 1krb n ARG 88 N -1.80 -7.09 -3.99 -0.41 1.74 -0.37 -4.72 116.66 100.02 1krb n ARG 88 Ca 0.06 0.81 -0.34 0.00 -0.77 0.00 0.00 57.85 57.60 1krb n ARG 88 Cb 0.38 -5.81 -0.15 0.00 -1.02 0.00 0.00 32.46 25.86 1krb n ARG 88 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1krb s ALA 89 N -3.36 2.63 -0.26 7.54 0.00 -1.26 0.13 121.76 127.18 1krb s ALA 89 Ca 0.32 -1.20 -0.11 0.00 0.00 0.00 0.00 51.96 50.97 1krb s ALA 89 Cb -0.14 -1.51 -0.05 0.00 0.00 0.00 0.00 23.12 21.42 1krb s ALA 89 CO 0.74 -0.42 0.18 0.08 0.00 0.00 0.00 175.76 176.35 1krb s VAL 90 N 1.40 5.33 -0.06 0.00 1.01 0.42 -4.89 120.40 123.61 1krb s VAL 90 Ca 0.05 0.19 0.01 0.00 0.00 0.00 0.00 61.98 62.24 1krb s VAL 90 Cb -0.14 -3.52 0.02 0.00 0.00 0.00 0.00 36.38 32.74 1krb s VAL 90 CO -0.07 0.29 -0.09 -0.36 0.00 0.00 0.00 175.10 174.88 1krb s PHE 91 N 1.41 1.20 0.00 5.22 0.08 -1.26 0.12 117.98 124.76 1krb s PHE 91 Ca 0.08 -0.44 0.00 0.00 0.12 0.00 0.00 56.93 56.69 1krb s PHE 91 Cb -0.15 -0.94 0.00 0.00 -0.57 0.00 0.00 43.02 41.36 1krb s PHE 91 CO 0.08 -0.27 0.00 0.41 -0.10 0.00 0.00 175.22 175.33 1krb n GLY 92 N 4.04 0.45 7.00 4.36 0.00 -1.26 -5.00 105.19 114.79 1krb n GLY 92 Ca -0.22 -1.79 0.00 0.00 0.00 0.00 0.00 46.02 44.01 1krb n GLY 92 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1krb n PHE 93 N 0.00 0.00 0.61 1.61 3.72 -1.26 -0.62 117.46 121.52 1krb n PHE 93 Ca 0.00 0.00 0.10 0.00 -0.05 0.00 0.00 57.45 57.50 1krb n PHE 93 Cb 0.00 0.00 0.27 0.00 -0.94 0.00 0.00 39.48 38.81 1krb n PHE 93 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 1krb n ARG 94 N 13.97 2.16 -1.60 -1.08 1.74 -1.26 -4.93 116.66 125.66 1krb n ARG 94 Ca 0.00 -1.77 -0.08 0.00 -0.77 0.00 0.00 57.85 55.23 1krb n ARG 94 Cb 0.00 -1.44 -0.02 0.00 -1.02 0.00 0.00 32.46 29.98 1krb n ARG 94 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1krb n GLY 95 N 1.33 0.63 0.09 -0.13 0.00 0.21 -4.95 105.19 102.37 1krb n GLY 95 Ca 0.18 -0.62 -0.04 0.00 0.00 0.00 0.00 46.02 45.54 1krb n GLY 95 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1krb h GLU 96 N 0.00 0.00 0.00 1.61 5.08 -1.92 -3.40 114.58 115.94 1krb h GLU 96 Ca -0.18 0.00 -0.19 0.00 -1.00 0.00 0.00 59.36 57.99 1krb h GLU 96 Cb 0.78 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.00 1krb h GLU 96 CO 0.24 0.81 -1.58 1.55 -1.00 0.00 0.00 179.01 179.03 1krb n VAL 97 N -3.39 0.75 -4.03 3.13 3.14 -1.26 -5.03 118.33 111.64 1krb n VAL 97 Ca 0.00 -0.13 -0.30 0.00 -2.96 0.00 0.00 64.34 60.95 1krb n VAL 97 Cb 0.83 -1.69 -0.03 0.00 -1.06 0.00 0.00 33.84 31.89 1krb n VAL 97 CO 0.00 0.00 0.00 0.23 -6.46 0.00 0.00 176.83 170.60 1krb n MET 98 N -3.60 -2.02 -3.61 1.45 2.81 -0.86 -4.85 117.12 106.44 1krb n MET 98 Ca -0.23 0.29 0.00 0.00 -1.81 0.00 0.00 57.70 55.95 1krb n MET 98 Cb 0.63 -3.98 0.00 0.00 -0.71 0.00 0.00 33.22 29.17 1krb n MET 98 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1krb n GLY 99 N -2.12 -1.87 3.77 3.03 0.00 0.12 -4.95 105.19 103.17 1krb n GLY 99 Ca -0.26 -1.15 -0.40 0.00 0.00 0.00 0.00 46.02 44.21 1krb n GLY 99 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1krb s PRO 100 N -1.69 4.04 0.00 1.61 0.04 -1.26 -0.44 135.00 137.30 1krb s PRO 100 Ca 0.00 2.23 0.00 0.00 0.04 0.00 0.00 61.00 63.27 1krb s PRO 100 Cb 0.00 -2.83 0.00 0.00 0.04 0.00 0.00 34.50 31.71 1krb s PRO 100 CO 0.00 -0.46 0.00 -0.11 0.04 0.00 0.00 177.00 176.47