============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 4 1.000 14.527 95.347 104.745 -99.200 -91.000 PHE 15 1.000 33.003 96.120 120.491 -99.200 -91.000 PHE 23 1.000 27.845 105.194 121.726 -99.200 -91.000 TYR 32 0.840 33.800 102.895 103.933 -99.200 -91.000 TYR 62 0.840 19.167 97.123 118.564 -99.200 -91.000 HIS 64 0.900 25.772 107.190 117.679 -99.200 -91.000 HIS 85 0.900 9.439 86.732 128.624 -99.200 -91.000 TYR 108 0.840 21.772 81.768 119.405 -99.200 -91.000 TYR 109 0.840 23.701 75.483 123.972 -99.200 -91.000 TYR 118 0.840 3.693 79.213 112.164 -99.200 -91.000 HIS 120 0.900 12.229 82.243 118.293 -99.200 -91.000 PHE 121 1.000 12.110 82.504 113.094 -99.200 -91.000 TYR 135 0.840 21.402 85.287 109.690 -99.200 -91.000 PHE 183 1.000 9.381 85.903 102.472 -99.200 -91.000 TYR 186 0.840 17.406 91.330 100.532 -99.200 -91.000 HIS 210 0.900 31.273 95.740 107.346 -99.200 -91.000 PHE 223 1.000 22.661 88.470 86.714 -99.200 -91.000 PHE 228 1.000 24.930 87.446 81.187 -99.200 -91.000 HIS 235 0.900 30.771 84.820 91.396 -99.200 -91.000 PHE 246 1.000 32.729 85.313 106.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xkyB1 MET 1 HA -0.05 -0.08 0.23 -0.75 4.52 3.87 1xkyB1 MET 1 HB2 -0.03 -0.03 0.06 -0.04 2.15 2.11 1xkyB1 MET 1 HB3 -0.04 -0.06 0.03 -0.04 2.03 1.92 1xkyB1 MET 1 HG2 -0.03 -0.03 0.01 -0.04 2.63 2.53 1xkyB1 MET 1 HG3 -0.09 0.13 -0.24 -0.04 2.56 2.32 1xkyB1 MET 1 HE3 0.01 -0.00 0.07 -0.04 2.10 2.14 1xkyB1 ILE 2 H -0.13 0.08 0.09 -0.55 8.25 7.74 1xkyB1 ILE 2 HA -0.18 0.08 0.47 -0.75 4.18 3.80 1xkyB1 ILE 2 HB -0.17 0.06 0.10 -0.04 1.89 1.84 1xkyB1 ILE 2 HG12 -0.79 -0.07 -0.31 -0.04 1.49 0.28 1xkyB1 ILE 2 HG13 -0.22 0.02 -0.00 -0.04 1.21 0.97 1xkyB1 ILE 2 HG23 -0.44 -0.02 -0.05 -0.04 0.93 0.39 1xkyB1 ILE 2 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.71 1xkyB1 ASP 3 H -0.23 0.21 0.11 -0.55 8.40 7.94 1xkyB1 ASP 3 HA -0.21 0.14 0.87 -0.75 4.63 4.67 1xkyB1 ASP 3 HB2 -0.09 0.14 -0.05 -0.04 2.71 2.67 1xkyB1 ASP 3 HB3 -0.08 0.03 0.18 -0.04 2.70 2.79 1xkyB1 PHE 4 H -0.21 0.21 -0.03 -0.55 8.34 7.76 1xkyB1 PHE 4 HA -0.04 0.19 0.50 -0.75 4.62 4.52 1xkyB1 PHE 4 HB2 -0.12 0.05 -0.16 -0.04 3.15 2.88 1xkyB1 PHE 4 HB3 -0.18 -0.09 -0.11 -0.04 3.06 2.64 1xkyB1 PHE 4 HD2 -0.12 0.03 -0.20 -0.04 7.28 6.95 1xkyB1 PHE 4 HE2 -0.09 0.00 -0.28 -0.04 7.38 6.98 1xkyB1 PHE 4 HZ -0.07 0.04 -0.27 -0.04 7.32 6.97 1xkyB1 GLY 5 H 0.10 -0.00 -0.37 -0.55 8.43 7.61 1xkyB1 GLY 5 HA2 0.07 0.06 0.20 -0.51 4.01 3.83 1xkyB1 GLY 5 HA3 0.08 0.08 0.33 -0.51 4.01 3.99 1xkyB1 THR 6 H 0.07 0.13 0.14 -0.55 8.28 8.07 1xkyB1 THR 6 HA 0.09 0.27 0.53 -0.75 4.39 4.52 1xkyB1 THR 6 HB 0.03 -0.06 0.10 -0.04 4.32 4.36 1xkyB1 THR 6 HG23 0.02 0.06 0.03 -0.04 1.22 1.29 1xkyB1 ILE 7 H 0.07 0.15 -0.02 -0.55 8.25 7.89 1xkyB1 ILE 7 HA 0.06 0.27 1.05 -0.75 4.18 4.81 1xkyB1 ILE 7 HB 0.00 0.23 0.25 -0.04 1.89 2.33 1xkyB1 ILE 7 HG12 0.03 0.01 -0.15 -0.04 1.49 1.33 1xkyB1 ILE 7 HG13 0.03 -0.08 -0.33 -0.04 1.21 0.79 1xkyB1 ILE 7 HG23 -0.01 -0.04 -0.21 -0.04 0.93 0.62 1xkyB1 ILE 7 HD13 0.01 0.00 -0.10 -0.04 0.88 0.75 1xkyB1 ALA 8 H -0.01 0.44 0.11 -0.55 8.40 8.40 1xkyB1 ALA 8 HA -0.08 0.30 0.85 -0.75 4.34 4.66 1xkyB1 ALA 8 HB3 -0.26 -0.01 -0.09 -0.04 1.41 1.02 1xkyB1 THR 9 H -0.09 0.68 0.33 -0.55 8.28 8.65 1xkyB1 THR 9 HA -0.07 0.06 0.81 -0.75 4.39 4.44 1xkyB1 THR 9 HB -0.13 0.05 0.12 -0.04 4.32 4.32 1xkyB1 THR 9 HG23 -0.36 -0.01 -0.30 -0.04 1.22 0.51 1xkyB1 ALA 10 H -0.02 0.58 0.18 -0.55 8.40 8.60 1xkyB1 ALA 10 HA -0.03 0.06 0.62 -0.75 4.34 4.24 1xkyB1 ALA 10 HB3 0.02 -0.04 -0.01 -0.04 1.41 1.34 1xkyB1 MET 11 H 0.01 0.51 0.21 -0.55 8.47 8.64 1xkyB1 MET 11 HA 0.22 -0.03 0.13 -0.75 4.52 4.08 1xkyB1 MET 11 HB2 -0.01 -0.00 0.05 -0.04 2.15 2.15 1xkyB1 MET 11 HB3 0.03 -0.03 0.10 -0.04 2.03 2.09 1xkyB1 MET 11 HG2 0.08 0.35 -0.05 -0.04 2.63 2.97 1xkyB1 MET 11 HG3 0.07 -0.06 -0.03 -0.04 2.56 2.50 1xkyB1 MET 11 HE3 0.03 0.02 -0.04 -0.04 2.10 2.07 1xkyB1 VAL 12 H 0.28 0.06 0.11 -0.55 8.24 8.14 1xkyB1 VAL 12 HA -0.08 0.21 0.47 -0.75 4.13 3.98 1xkyB1 VAL 12 HB -0.19 0.07 -0.01 -0.04 2.12 1.95 1xkyB1 VAL 12 HG13 -0.36 0.01 0.03 -0.04 0.97 0.61 1xkyB1 VAL 12 HG23 -0.08 -0.01 -0.12 -0.04 0.95 0.69 1xkyB1 THR 13 H -0.24 0.20 0.10 -0.55 8.28 7.79 1xkyB1 THR 13 HA -0.19 0.15 0.83 -0.75 4.39 4.42 1xkyB1 THR 13 HB -0.52 0.01 0.10 -0.04 4.32 3.87 1xkyB1 THR 13 HG23 -0.22 -0.00 -0.11 -0.04 1.22 0.85 1xkyB1 PRO 14 HA -0.26 0.39 0.60 -0.51 4.44 4.66 1xkyB1 PRO 14 HB2 -0.13 -0.07 0.02 -0.04 2.28 2.06 1xkyB1 PRO 14 HB3 -0.10 0.03 0.01 -0.04 2.02 1.92 1xkyB1 PRO 14 HG2 -0.07 -0.03 -0.20 -0.04 2.03 1.69 1xkyB1 PRO 14 HG3 -0.09 0.08 -0.07 -0.04 2.03 1.91 1xkyB1 PRO 14 HD2 -0.16 0.01 0.19 -0.04 3.68 3.68 1xkyB1 PRO 14 HD3 -0.12 0.40 0.10 -0.04 3.65 3.99 1xkyB1 PHE 15 H -0.12 0.60 0.20 -0.55 8.34 8.47 1xkyB1 PHE 15 HA -0.09 0.17 0.76 -0.75 4.62 4.71 1xkyB1 PHE 15 HB2 -0.05 -0.03 -0.01 -0.04 3.15 3.02 1xkyB1 PHE 15 HB3 -0.05 -0.13 -0.21 -0.04 3.06 2.63 1xkyB1 PHE 15 HD2 -0.07 0.04 -0.31 -0.04 7.28 6.90 1xkyB1 PHE 15 HE2 -0.06 -0.14 -0.06 -0.04 7.38 7.07 1xkyB1 PHE 15 HZ -0.04 -0.00 -0.07 -0.04 7.32 7.16 1xkyB1 ASP 16 H 0.09 0.75 0.07 -0.55 8.40 8.77 1xkyB1 ASP 16 HA 0.03 0.17 0.61 -0.75 4.63 4.68 1xkyB1 ASP 16 HB2 0.02 -0.09 0.16 -0.04 2.71 2.76 1xkyB1 ASP 16 HB3 0.02 0.04 0.01 -0.04 2.70 2.73 1xkyB1 ILE 17 H 0.01 0.16 0.13 -0.55 8.25 8.00 1xkyB1 ILE 17 HA 0.01 0.12 0.36 -0.75 4.18 3.91 1xkyB1 ILE 17 HB 0.00 0.01 0.14 -0.04 1.89 2.00 1xkyB1 ILE 17 HG12 -0.00 0.01 0.02 -0.04 1.49 1.48 1xkyB1 ILE 17 HG13 -0.01 0.03 0.03 -0.04 1.21 1.22 1xkyB1 ILE 17 HG23 -0.00 0.00 -0.02 -0.04 0.93 0.87 1xkyB1 ILE 17 HD13 -0.00 0.01 0.05 -0.04 0.88 0.90 1xkyB1 ASN 18 H -0.01 -0.02 -0.36 -0.55 8.53 7.59 1xkyB1 ASN 18 HA -0.03 0.22 0.65 -0.75 4.76 4.85 1xkyB1 ASN 18 HB2 -0.02 -0.08 -0.02 -0.04 2.88 2.72 1xkyB1 ASN 18 HB3 -0.03 0.06 0.11 -0.04 2.79 2.89 1xkyB1 ASN 18 HD21 -0.01 0.01 -0.07 -0.04 7.03 6.92 1xkyB1 ASN 18 HD22 -0.02 0.10 -0.07 -0.04 7.74 7.71 1xkyB1 GLY 19 H -0.03 0.47 -0.39 -0.55 8.43 7.94 1xkyB1 GLY 19 HA2 -0.18 0.08 0.16 -0.51 4.01 3.56 1xkyB1 GLY 19 HA3 -0.21 0.13 0.46 -0.51 4.01 3.87 1xkyB1 ASN 20 H -0.05 -0.11 -0.31 -0.55 8.53 7.51 1xkyB1 ASN 20 HA -0.11 0.18 0.66 -0.75 4.76 4.74 1xkyB1 ASN 20 HB2 0.01 -0.09 -0.03 -0.04 2.88 2.73 1xkyB1 ASN 20 HB3 0.02 0.05 0.06 -0.04 2.79 2.87 1xkyB1 ASN 20 HD21 -0.05 0.04 -0.09 -0.04 7.03 6.89 1xkyB1 ASN 20 HD22 -0.07 0.05 -0.09 -0.04 7.74 7.59 1xkyB1 ILE 21 H 0.02 0.09 0.12 -0.55 8.25 7.93 1xkyB1 ILE 21 HA 0.10 0.34 0.50 -0.75 4.18 4.37 1xkyB1 ILE 21 HB -0.34 -0.09 0.07 -0.04 1.89 1.49 1xkyB1 ILE 21 HG12 -0.00 0.12 0.00 -0.04 1.49 1.57 1xkyB1 ILE 21 HG13 0.08 -0.05 0.08 -0.04 1.21 1.28 1xkyB1 ILE 21 HG23 -0.91 0.00 -0.24 -0.04 0.93 -0.26 1xkyB1 ILE 21 HD13 -0.04 -0.02 0.01 -0.04 0.88 0.80 1xkyB1 ASP 22 H -0.15 0.74 0.08 -0.55 8.40 8.52 1xkyB1 ASP 22 HA -0.04 0.07 0.76 -0.75 4.63 4.66 1xkyB1 ASP 22 HB2 -0.01 0.02 -0.38 -0.04 2.71 2.30 1xkyB1 ASP 22 HB3 -0.06 0.05 -0.13 -0.04 2.70 2.51 1xkyB1 PHE 23 H 0.10 0.20 0.07 -0.55 8.34 8.16 1xkyB1 PHE 23 HA -0.23 0.16 0.38 -0.75 4.62 4.17 1xkyB1 PHE 23 HB2 -0.15 -0.02 0.11 -0.04 3.15 3.05 1xkyB1 PHE 23 HB3 -0.49 0.08 0.00 -0.04 3.06 2.61 1xkyB1 PHE 23 HD2 -0.66 0.01 -0.02 -0.04 7.28 6.58 1xkyB1 PHE 23 HE2 -0.07 0.05 -0.09 -0.04 7.38 7.23 1xkyB1 PHE 23 HZ -0.04 -0.02 -0.08 -0.04 7.32 7.13 1xkyB1 ALA 24 H 0.10 0.07 0.01 -0.55 8.40 8.03 1xkyB1 ALA 24 HA 0.12 0.14 0.47 -0.75 4.34 4.32 1xkyB1 ALA 24 HB3 0.05 0.02 0.05 -0.04 1.41 1.50 1xkyB1 LYS 25 H 0.01 0.02 -0.33 -0.55 8.42 7.57 1xkyB1 LYS 25 HA 0.01 0.10 0.46 -0.75 4.32 4.14 1xkyB1 LYS 25 HB2 -0.03 -0.02 -0.03 -0.04 1.87 1.74 1xkyB1 LYS 25 HB3 -0.03 0.13 0.01 -0.04 1.79 1.86 1xkyB1 LYS 25 HG2 -0.01 0.07 0.01 -0.04 1.46 1.49 1xkyB1 LYS 25 HG3 -0.00 -0.15 -0.05 -0.04 1.46 1.22 1xkyB1 LYS 25 HD2 -0.01 -0.11 -0.12 -0.04 1.69 1.40 1xkyB1 LYS 25 HD3 -0.03 0.17 -0.08 -0.04 1.68 1.70 1xkyB1 LYS 25 HE2 -0.02 0.10 0.02 -0.04 2.99 3.04 1xkyB1 LYS 25 HE3 -0.01 -0.07 -0.03 -0.04 2.99 2.84 1xkyB1 THR 26 H -0.01 0.30 -0.29 -0.55 8.28 7.73 1xkyB1 THR 26 HA 0.01 0.06 0.51 -0.75 4.39 4.21 1xkyB1 THR 26 HB 0.12 0.06 0.15 -0.04 4.32 4.61 1xkyB1 THR 26 HG23 0.11 -0.00 -0.05 -0.04 1.22 1.23 1xkyB1 THR 27 H 0.21 0.51 -0.07 -0.55 8.28 8.38 1xkyB1 THR 27 HA 0.08 0.04 0.48 -0.75 4.39 4.23 1xkyB1 THR 27 HB 0.13 0.11 0.18 -0.04 4.32 4.70 1xkyB1 THR 27 HG23 0.05 -0.00 -0.07 -0.04 1.22 1.15 1xkyB1 LYS 28 H 0.06 0.45 -0.17 -0.55 8.42 8.21 1xkyB1 LYS 28 HA 0.05 0.03 0.42 -0.75 4.32 4.06 1xkyB1 LYS 28 HB2 0.02 0.06 0.17 -0.04 1.87 2.07 1xkyB1 LYS 28 HB3 0.02 0.01 -0.02 -0.04 1.79 1.76 1xkyB1 LYS 28 HG2 0.03 -0.01 0.03 -0.04 1.46 1.46 1xkyB1 LYS 28 HG3 0.04 0.11 0.05 -0.04 1.46 1.62 1xkyB1 LYS 28 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 1xkyB1 LYS 28 HD3 0.01 0.04 0.01 -0.04 1.68 1.69 1xkyB1 LYS 28 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1xkyB1 LYS 28 HE3 0.02 -0.06 -0.06 -0.04 2.99 2.86 1xkyB1 LEU 29 H 0.04 0.64 -0.10 -0.55 8.37 8.41 1xkyB1 LEU 29 HA 0.08 0.02 0.46 -0.75 4.35 4.15 1xkyB1 LEU 29 HB2 0.01 0.02 0.10 -0.04 1.64 1.72 1xkyB1 LEU 29 HB3 0.03 0.09 0.20 -0.04 1.64 1.93 1xkyB1 LEU 29 HG 0.08 -0.03 -0.22 -0.04 1.64 1.43 1xkyB1 LEU 29 HD13 0.15 -0.02 0.02 -0.04 0.93 1.03 1xkyB1 LEU 29 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.85 1xkyB1 VAL 30 H 0.06 0.69 -0.08 -0.55 8.24 8.35 1xkyB1 VAL 30 HA 0.03 -0.05 0.35 -0.75 4.13 3.70 1xkyB1 VAL 30 HB 0.03 0.11 0.15 -0.04 2.12 2.37 1xkyB1 VAL 30 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.76 1xkyB1 VAL 30 HG23 0.04 0.03 0.02 -0.04 0.95 1.00 1xkyB1 ASN 31 H 0.05 0.54 -0.14 -0.55 8.53 8.43 1xkyB1 ASN 31 HA 0.01 0.03 0.35 -0.75 4.76 4.40 1xkyB1 ASN 31 HB2 0.05 0.08 0.13 -0.04 2.88 3.10 1xkyB1 ASN 31 HB3 0.03 -0.04 -0.00 -0.04 2.79 2.74 1xkyB1 ASN 31 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.94 1xkyB1 ASN 31 HD22 0.04 -0.04 -0.08 -0.04 7.74 7.62 1xkyB1 TYR 32 H 0.17 0.55 -0.18 -0.55 8.29 8.27 1xkyB1 TYR 32 HA -0.00 0.00 0.45 -0.75 4.56 4.25 1xkyB1 TYR 32 HB2 0.00 -0.01 0.10 -0.04 3.06 3.12 1xkyB1 TYR 32 HB3 0.00 0.11 0.23 -0.04 2.98 3.28 1xkyB1 TYR 32 HD2 -0.00 -0.02 -0.03 -0.04 7.15 7.05 1xkyB1 TYR 32 HE2 0.01 0.10 0.02 -0.04 6.85 6.93 1xkyB1 LEU 33 H 0.10 0.66 -0.06 -0.55 8.37 8.54 1xkyB1 LEU 33 HA -0.22 0.02 0.30 -0.75 4.35 3.70 1xkyB1 LEU 33 HB2 -0.02 0.13 0.12 -0.04 1.64 1.82 1xkyB1 LEU 33 HB3 -0.09 -0.12 -0.06 -0.04 1.64 1.33 1xkyB1 LEU 33 HG 0.12 0.22 0.04 -0.04 1.64 1.98 1xkyB1 LEU 33 HD13 -0.09 -0.04 -0.09 -0.04 0.93 0.66 1xkyB1 LEU 33 HD23 -0.09 -0.03 -0.08 -0.04 0.89 0.65 1xkyB1 ILE 34 H -0.04 0.59 -0.09 -0.55 8.25 8.16 1xkyB1 ILE 34 HA -0.05 0.13 0.42 -0.75 4.18 3.92 1xkyB1 ILE 34 HB -0.02 0.09 0.09 -0.04 1.89 2.00 1xkyB1 ILE 34 HG12 -0.02 -0.00 -0.06 -0.04 1.49 1.36 1xkyB1 ILE 34 HG13 -0.02 0.05 0.03 -0.04 1.21 1.22 1xkyB1 ILE 34 HG23 -0.02 0.00 -0.09 -0.04 0.93 0.78 1xkyB1 ILE 34 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 1xkyB1 ASP 35 H -0.11 0.46 -0.41 -0.55 8.40 7.80 1xkyB1 ASP 35 HA -0.06 0.06 0.61 -0.75 4.63 4.48 1xkyB1 ASP 35 HB2 -0.04 0.03 0.10 -0.04 2.71 2.76 1xkyB1 ASP 35 HB3 -0.11 0.10 0.11 -0.04 2.70 2.77 1xkyB1 ASN 36 H -0.19 0.47 -0.48 -0.55 8.53 7.78 1xkyB1 ASN 36 HA -0.15 0.10 0.79 -0.75 4.76 4.75 1xkyB1 ASN 36 HB2 -0.62 0.17 0.05 -0.04 2.88 2.44 1xkyB1 ASN 36 HB3 -0.28 -0.23 0.17 -0.04 2.79 2.41 1xkyB1 ASN 36 HD21 -0.30 -0.07 -0.08 -0.04 7.03 6.54 1xkyB1 ASN 36 HD22 -0.84 0.47 -0.06 -0.04 7.74 7.26 1xkyB1 GLY 37 H -0.08 0.31 -0.14 -0.55 8.43 7.97 1xkyB1 GLY 37 HA2 -0.04 0.01 0.20 -0.51 4.01 3.68 1xkyB1 GLY 37 HA3 -0.05 0.04 0.22 -0.51 4.01 3.71 1xkyB1 THR 38 H -0.08 0.44 -0.18 -0.55 8.28 7.91 1xkyB1 THR 38 HA -0.04 0.08 0.66 -0.75 4.39 4.34 1xkyB1 THR 38 HB -0.07 0.04 -0.33 -0.04 4.32 3.92 1xkyB1 THR 38 HG23 -0.06 -0.03 -0.15 -0.04 1.22 0.94 1xkyB1 THR 39 H -0.01 0.68 0.39 -0.55 8.28 8.79 1xkyB1 THR 39 HA 0.00 0.22 0.82 -0.75 4.39 4.68 1xkyB1 THR 39 HB 0.03 0.03 0.04 -0.04 4.32 4.38 1xkyB1 THR 39 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 1xkyB1 ALA 40 H -0.02 0.20 0.21 -0.55 8.40 8.24 1xkyB1 ALA 40 HA 0.02 0.20 0.36 -0.75 4.34 4.16 1xkyB1 ALA 40 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 1xkyB1 ILE 41 H -0.03 0.79 0.23 -0.55 8.25 8.70 1xkyB1 ILE 41 HA -0.07 0.11 1.07 -0.75 4.18 4.54 1xkyB1 ILE 41 HB -0.02 0.04 0.08 -0.04 1.89 1.95 1xkyB1 ILE 41 HG12 -0.05 -0.02 -0.07 -0.04 1.49 1.32 1xkyB1 ILE 41 HG13 -0.03 -0.05 -0.44 -0.04 1.21 0.65 1xkyB1 ILE 41 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.63 1xkyB1 ILE 41 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.77 1xkyB1 VAL 42 H -0.09 0.60 0.22 -0.55 8.24 8.42 1xkyB1 VAL 42 HA -0.11 0.31 0.92 -0.75 4.13 4.50 1xkyB1 VAL 42 HB -0.09 -0.12 0.08 -0.04 2.12 1.95 1xkyB1 VAL 42 HG13 -0.09 -0.02 -0.24 -0.04 0.97 0.57 1xkyB1 VAL 42 HG23 -0.23 -0.00 -0.26 -0.04 0.95 0.42 1xkyB1 VAL 43 H -0.04 0.80 0.28 -0.55 8.24 8.74 1xkyB1 VAL 43 HA 0.05 0.16 0.78 -0.75 4.13 4.36 1xkyB1 VAL 43 HB 0.11 -0.02 -0.00 -0.04 2.12 2.17 1xkyB1 VAL 43 HG13 0.19 0.03 -0.19 -0.04 0.97 0.96 1xkyB1 VAL 43 HG23 0.04 0.03 -0.17 -0.04 0.95 0.81 1xkyB1 GLY 44 H 0.08 0.27 0.12 -0.55 8.43 8.35 1xkyB1 GLY 44 HA2 0.09 0.14 0.26 -0.51 4.01 3.98 1xkyB1 GLY 44 HA3 0.23 0.07 0.32 -0.51 4.01 4.12 1xkyB1 GLY 45 H 0.06 0.09 -0.30 -0.55 8.43 7.74 1xkyB1 GLY 45 HA2 0.10 0.27 0.63 -0.51 4.01 4.50 1xkyB1 GLY 45 HA3 0.06 -0.01 0.21 -0.51 4.01 3.76 1xkyB1 THR 46 H 0.14 0.18 0.07 -0.55 8.28 8.12 1xkyB1 THR 46 HA 0.05 0.09 0.39 -0.75 4.39 4.17 1xkyB1 THR 46 HB 0.13 -0.00 -0.02 -0.04 4.32 4.39 1xkyB1 THR 46 HG23 0.04 0.03 -0.01 -0.04 1.22 1.25 1xkyB1 THR 47 H 0.07 0.04 -0.26 -0.55 8.28 7.58 1xkyB1 THR 47 HA 0.02 0.11 0.35 -0.75 4.39 4.12 1xkyB1 THR 47 HB 0.05 0.05 -0.22 -0.04 4.32 4.16 1xkyB1 THR 47 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.14 1xkyB1 GLY 48 H 0.03 -0.04 -0.60 -0.55 8.43 7.28 1xkyB1 GLY 48 HA2 -0.05 0.01 0.67 -0.51 4.01 4.14 1xkyB1 GLY 48 HA3 0.01 -0.12 0.26 -0.51 4.01 3.66 1xkyB1 GLU 49 H 0.02 0.31 -0.63 -0.55 8.60 7.76 1xkyB1 GLU 49 HA 0.03 0.08 0.28 -0.75 4.29 3.94 1xkyB1 GLU 49 HB2 0.13 0.16 -0.17 -0.04 2.09 2.17 1xkyB1 GLU 49 HB3 0.13 -0.11 0.15 -0.04 1.99 2.12 1xkyB1 GLU 49 HG2 0.05 0.02 0.04 -0.04 2.34 2.41 1xkyB1 GLU 49 HG3 0.01 0.06 -0.12 -0.04 2.34 2.25 1xkyB1 SER 50 H 0.05 0.30 -0.25 -0.55 8.46 8.01 1xkyB1 SER 50 HA 0.06 0.05 0.28 -0.75 4.49 4.13 1xkyB1 SER 50 HB2 0.09 0.01 -0.03 -0.04 3.95 3.98 1xkyB1 SER 50 HB3 0.09 0.32 -0.13 -0.04 3.93 4.17 1xkyB1 PRO 51 HA 0.00 0.05 0.32 -0.51 4.44 4.30 1xkyB1 PRO 51 HB2 -0.03 0.07 -0.05 -0.04 2.28 2.23 1xkyB1 PRO 51 HB3 -0.07 -0.00 0.06 -0.04 2.02 1.96 1xkyB1 PRO 51 HG2 -0.06 0.06 0.02 -0.04 2.03 2.01 1xkyB1 PRO 51 HG3 -0.10 -0.01 0.01 -0.04 2.03 1.89 1xkyB1 PRO 51 HD2 0.01 0.07 -0.20 -0.04 3.68 3.52 1xkyB1 PRO 51 HD3 0.01 -0.01 0.01 -0.04 3.65 3.62 1xkyB1 THR 52 H 0.03 0.28 -0.36 -0.55 8.28 7.68 1xkyB1 THR 52 HA -0.01 0.17 0.81 -0.75 4.39 4.60 1xkyB1 THR 52 HB -0.04 -0.05 0.11 -0.04 4.32 4.30 1xkyB1 THR 52 HG23 -0.02 -0.00 -0.16 -0.04 1.22 1.00 1xkyB1 LEU 53 H 0.04 0.34 -0.13 -0.55 8.37 8.07 1xkyB1 LEU 53 HA 0.01 0.03 0.80 -0.75 4.35 4.44 1xkyB1 LEU 53 HB2 0.03 0.09 0.08 -0.04 1.64 1.80 1xkyB1 LEU 53 HB3 0.01 -0.12 -0.05 -0.04 1.64 1.45 1xkyB1 LEU 53 HG 0.11 0.25 -0.07 -0.04 1.64 1.89 1xkyB1 LEU 53 HD13 0.04 -0.00 -0.12 -0.04 0.93 0.80 1xkyB1 LEU 53 HD23 0.18 -0.02 -0.05 -0.04 0.89 0.96 1xkyB1 THR 54 H -0.01 0.07 0.16 -0.55 8.28 7.95 1xkyB1 THR 54 HA 0.00 0.21 0.57 -0.75 4.39 4.42 1xkyB1 THR 54 HB -0.00 -0.06 0.17 -0.04 4.32 4.38 1xkyB1 THR 54 HG23 -0.01 0.06 0.08 -0.04 1.22 1.30 1xkyB1 SER 55 H 0.01 0.19 0.17 -0.55 8.46 8.28 1xkyB1 SER 55 HA -0.00 0.17 0.44 -0.75 4.49 4.34 1xkyB1 SER 55 HB2 0.02 0.05 0.16 -0.04 3.95 4.14 1xkyB1 SER 55 HB3 0.01 -0.04 0.10 -0.04 3.93 3.97 1xkyB1 GLU 56 H -0.00 0.07 -0.18 -0.55 8.60 7.93 1xkyB1 GLU 56 HA -0.01 0.12 0.33 -0.75 4.29 3.98 1xkyB1 GLU 56 HB2 0.00 -0.04 0.06 -0.04 2.09 2.07 1xkyB1 GLU 56 HB3 0.01 0.06 -0.00 -0.04 1.99 2.01 1xkyB1 GLU 56 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 1xkyB1 GLU 56 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 1xkyB1 GLU 57 H -0.01 0.04 -0.27 -0.55 8.60 7.81 1xkyB1 GLU 57 HA 0.02 0.05 0.46 -0.75 4.29 4.06 1xkyB1 GLU 57 HB2 -0.01 0.02 0.16 -0.04 2.09 2.22 1xkyB1 GLU 57 HB3 0.01 0.08 0.00 -0.04 1.99 2.03 1xkyB1 GLU 57 HG2 0.03 0.00 0.07 -0.04 2.34 2.40 1xkyB1 GLU 57 HG3 0.01 -0.06 0.05 -0.04 2.34 2.29 1xkyB1 LYS 58 H -0.09 0.54 -0.22 -0.55 8.42 8.09 1xkyB1 LYS 58 HA -0.27 0.03 0.42 -0.75 4.32 3.74 1xkyB1 LYS 58 HB2 -0.18 0.12 0.14 -0.04 1.87 1.91 1xkyB1 LYS 58 HB3 -0.45 -0.01 -0.04 -0.04 1.79 1.26 1xkyB1 LYS 58 HG2 -0.03 -0.02 0.00 -0.04 1.46 1.37 1xkyB1 LYS 58 HG3 -0.04 0.12 -0.11 -0.04 1.46 1.39 1xkyB1 LYS 58 HD2 0.02 -0.11 -0.07 -0.04 1.69 1.49 1xkyB1 LYS 58 HD3 0.09 0.03 -0.02 -0.04 1.68 1.73 1xkyB1 LYS 58 HE2 0.08 -0.05 0.02 -0.04 2.99 3.00 1xkyB1 LYS 58 HE3 0.03 0.14 -0.02 -0.04 2.99 3.10 1xkyB1 VAL 59 H -0.21 0.44 -0.15 -0.55 8.24 7.78 1xkyB1 VAL 59 HA -0.31 0.04 0.30 -0.75 4.13 3.41 1xkyB1 VAL 59 HB -0.03 0.04 0.11 -0.04 2.12 2.19 1xkyB1 VAL 59 HG13 0.06 0.01 -0.11 -0.04 0.97 0.89 1xkyB1 VAL 59 HG23 0.02 0.04 0.01 -0.04 0.95 0.97 1xkyB1 ALA 60 H -0.04 0.49 -0.16 -0.55 8.40 8.15 1xkyB1 ALA 60 HA 0.07 0.03 0.45 -0.75 4.34 4.14 1xkyB1 ALA 60 HB3 0.12 0.01 0.09 -0.04 1.41 1.59 1xkyB1 LEU 61 H -0.03 0.61 -0.17 -0.55 8.37 8.24 1xkyB1 LEU 61 HA 0.15 -0.03 0.50 -0.75 4.35 4.22 1xkyB1 LEU 61 HB2 -0.03 0.09 0.14 -0.04 1.64 1.80 1xkyB1 LEU 61 HB3 -0.06 0.13 0.12 -0.04 1.64 1.78 1xkyB1 LEU 61 HG 0.09 -0.04 -0.09 -0.04 1.64 1.55 1xkyB1 LEU 61 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.85 1xkyB1 LEU 61 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 1xkyB1 TYR 62 H -0.13 0.64 -0.09 -0.55 8.29 8.16 1xkyB1 TYR 62 HA 0.05 -0.05 0.34 -0.75 4.56 4.15 1xkyB1 TYR 62 HB2 0.05 0.14 0.12 -0.04 3.06 3.32 1xkyB1 TYR 62 HB3 0.04 -0.03 -0.03 -0.04 2.98 2.92 1xkyB1 TYR 62 HD2 0.04 -0.06 -0.10 -0.04 7.15 6.99 1xkyB1 TYR 62 HE2 0.03 0.02 -0.15 -0.04 6.85 6.71 1xkyB1 ARG 63 H 0.17 0.67 -0.07 -0.55 8.46 8.67 1xkyB1 ARG 63 HA 0.11 0.10 0.43 -0.75 4.34 4.23 1xkyB1 ARG 63 HB2 0.11 0.05 0.23 -0.04 1.90 2.25 1xkyB1 ARG 63 HB3 0.09 -0.05 0.00 -0.04 1.80 1.81 1xkyB1 ARG 63 HG2 0.07 0.06 0.09 -0.04 1.67 1.85 1xkyB1 ARG 63 HG3 0.09 0.02 0.05 -0.04 1.67 1.79 1xkyB1 ARG 63 HD2 0.04 -0.06 -0.00 -0.04 3.22 3.16 1xkyB1 ARG 63 HD3 0.04 -0.00 0.00 -0.04 3.22 3.22 1xkyB1 HIS 64 H 0.27 0.63 -0.10 -0.55 8.41 8.66 1xkyB1 HIS 64 HA 0.09 -0.00 0.31 -0.75 4.63 4.27 1xkyB1 HIS 64 HB2 0.30 0.02 0.12 -0.04 3.26 3.67 1xkyB1 HIS 64 HB3 0.23 0.06 0.13 -0.04 3.20 3.57 1xkyB1 HIS 64 HD2 0.15 0.00 -0.13 -0.04 6.97 6.94 1xkyB1 HIS 64 HE1 0.10 -0.02 -0.04 -0.04 7.75 7.74 1xkyB1 VAL 65 H 0.18 0.65 -0.13 -0.55 8.24 8.39 1xkyB1 VAL 65 HA 0.01 -0.01 0.42 -0.75 4.13 3.79 1xkyB1 VAL 65 HB 0.11 0.09 0.10 -0.04 2.12 2.38 1xkyB1 VAL 65 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 1xkyB1 VAL 65 HG23 0.11 0.01 0.00 -0.04 0.95 1.03 1xkyB1 VAL 66 H 0.07 0.65 -0.08 -0.55 8.24 8.33 1xkyB1 VAL 66 HA 0.01 -0.06 0.41 -0.75 4.13 3.74 1xkyB1 VAL 66 HB 0.05 0.15 0.15 -0.04 2.12 2.43 1xkyB1 VAL 66 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 1xkyB1 VAL 66 HG23 0.04 -0.00 -0.14 -0.04 0.95 0.81 1xkyB1 SER 67 H -0.01 0.52 -0.16 -0.55 8.46 8.26 1xkyB1 SER 67 HA -0.02 0.03 0.36 -0.75 4.49 4.11 1xkyB1 SER 67 HB2 -0.03 -0.07 0.05 -0.04 3.95 3.86 1xkyB1 SER 67 HB3 -0.01 0.02 0.10 -0.04 3.93 4.01 1xkyB1 VAL 68 H -0.15 0.49 -0.10 -0.55 8.24 7.93 1xkyB1 VAL 68 HA -0.08 0.02 0.48 -0.75 4.13 3.79 1xkyB1 VAL 68 HB -0.11 0.04 0.16 -0.04 2.12 2.17 1xkyB1 VAL 68 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 1xkyB1 VAL 68 HG23 -0.34 0.01 0.05 -0.04 0.95 0.62 1xkyB1 VAL 69 H -0.03 0.71 0.03 -0.55 8.24 8.39 1xkyB1 VAL 69 HA -0.01 -0.00 0.35 -0.75 4.13 3.71 1xkyB1 VAL 69 HB -0.01 0.10 0.13 -0.04 2.12 2.30 1xkyB1 VAL 69 HG13 -0.00 -0.03 -0.10 -0.04 0.97 0.80 1xkyB1 VAL 69 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.89 1xkyB1 ASP 70 H -0.02 0.56 -0.19 -0.55 8.40 8.21 1xkyB1 ASP 70 HA -0.01 0.03 0.31 -0.75 4.63 4.21 1xkyB1 ASP 70 HB2 -0.02 0.19 -0.20 -0.04 2.71 2.65 1xkyB1 ASP 70 HB3 -0.01 0.09 -0.14 -0.04 2.70 2.60 1xkyB1 LYS 71 H -0.00 0.09 -0.17 -0.55 8.42 7.79 1xkyB1 LYS 71 HA -0.00 -0.00 0.19 -0.75 4.32 3.76 1xkyB1 LYS 71 HB2 -0.01 0.17 -0.15 -0.04 1.87 1.84 1xkyB1 LYS 71 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.85 1xkyB1 LYS 71 HG2 -0.00 -0.04 -0.12 -0.04 1.46 1.26 1xkyB1 LYS 71 HG3 -0.00 -0.02 -0.08 -0.04 1.46 1.32 1xkyB1 LYS 71 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 1xkyB1 LYS 71 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1xkyB1 LYS 71 HE2 0.00 0.04 0.01 -0.04 2.99 2.99 1xkyB1 LYS 71 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1xkyB1 ARG 72 H -0.01 0.41 -0.43 -0.55 8.46 7.87 1xkyB1 ARG 72 HA -0.01 0.05 0.48 -0.75 4.34 4.11 1xkyB1 ARG 72 HB2 -0.01 0.00 0.11 -0.04 1.90 1.97 1xkyB1 ARG 72 HB3 -0.01 -0.07 -0.00 -0.04 1.80 1.68 1xkyB1 ARG 72 HG2 -0.01 -0.09 0.04 -0.04 1.67 1.56 1xkyB1 ARG 72 HG3 -0.01 0.23 0.04 -0.04 1.67 1.88 1xkyB1 ARG 72 HD2 -0.01 -0.08 0.01 -0.04 3.22 3.10 1xkyB1 ARG 72 HD3 -0.01 -0.09 0.02 -0.04 3.22 3.10 1xkyB1 VAL 73 H -0.00 0.11 -0.06 -0.55 8.24 7.74 1xkyB1 VAL 73 HA 0.01 0.26 0.56 -0.75 4.13 4.20 1xkyB1 VAL 73 HB 0.01 0.16 -0.30 -0.04 2.12 1.95 1xkyB1 VAL 73 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.74 1xkyB1 VAL 73 HG23 -0.01 -0.03 -0.26 -0.04 0.95 0.61 1xkyB1 PRO 74 HA 0.04 0.06 0.50 -0.51 4.44 4.53 1xkyB1 PRO 74 HB2 0.30 -0.10 -0.09 -0.04 2.28 2.35 1xkyB1 PRO 74 HB3 0.16 0.02 -0.05 -0.04 2.02 2.11 1xkyB1 PRO 74 HG2 0.08 0.09 -0.07 -0.04 2.03 2.10 1xkyB1 PRO 74 HG3 0.00 0.04 0.01 -0.04 2.03 2.03 1xkyB1 PRO 74 HD2 0.07 0.30 0.39 -0.04 3.68 4.40 1xkyB1 PRO 74 HD3 0.02 0.20 0.20 -0.04 3.65 4.03 1xkyB1 VAL 75 H 0.03 0.17 0.21 -0.55 8.24 8.10 1xkyB1 VAL 75 HA -0.02 0.23 0.97 -0.75 4.13 4.56 1xkyB1 VAL 75 HB -0.00 -0.03 0.24 -0.04 2.12 2.28 1xkyB1 VAL 75 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.76 1xkyB1 VAL 75 HG23 0.00 0.05 -0.11 -0.04 0.95 0.85 1xkyB1 ILE 76 H -0.09 0.90 0.31 -0.55 8.25 8.82 1xkyB1 ILE 76 HA -0.10 0.26 0.78 -0.75 4.18 4.36 1xkyB1 ILE 76 HB -0.22 -0.09 -0.03 -0.04 1.89 1.51 1xkyB1 ILE 76 HG12 -0.30 0.06 -0.37 -0.04 1.49 0.83 1xkyB1 ILE 76 HG13 -0.19 0.02 -0.42 -0.04 1.21 0.58 1xkyB1 ILE 76 HG23 -0.23 -0.02 -0.50 -0.04 0.93 0.14 1xkyB1 ILE 76 HD13 -0.95 -0.01 -0.31 -0.04 0.88 -0.44 1xkyB1 ALA 77 H -0.18 0.68 0.35 -0.55 8.40 8.71 1xkyB1 ALA 77 HA -0.28 0.19 0.80 -0.75 4.34 4.29 1xkyB1 ALA 77 HB3 -0.80 0.02 0.05 -0.04 1.41 0.64 1xkyB1 GLY 78 H 0.01 0.65 0.14 -0.55 8.43 8.68 1xkyB1 GLY 78 HA2 0.04 0.01 0.56 -0.51 4.01 4.11 1xkyB1 GLY 78 HA3 0.09 0.01 0.24 -0.51 4.01 3.84 1xkyB1 THR 79 H 0.03 0.34 0.24 -0.55 8.28 8.34 1xkyB1 THR 79 HA 0.16 0.14 0.32 -0.75 4.39 4.26 1xkyB1 THR 79 HB 0.07 -0.08 -0.15 -0.04 4.32 4.13 1xkyB1 THR 79 HG23 -0.03 0.03 -0.20 -0.04 1.22 0.98 1xkyB1 GLY 80 H 0.12 0.25 0.05 -0.55 8.43 8.31 1xkyB1 GLY 80 HA2 0.10 0.03 0.53 -0.51 4.01 4.17 1xkyB1 GLY 80 HA3 0.17 -0.06 0.37 -0.51 4.01 3.99 1xkyB1 SER 81 H 0.12 0.11 0.17 -0.55 8.46 8.31 1xkyB1 SER 81 HA 0.20 0.20 0.63 -0.75 4.49 4.77 1xkyB1 SER 81 HB2 0.15 -0.08 0.17 -0.04 3.95 4.15 1xkyB1 SER 81 HB3 0.15 0.18 -0.09 -0.04 3.93 4.12 1xkyB1 ASN 82 H -0.33 0.21 0.12 -0.55 8.53 7.98 1xkyB1 ASN 82 HA -0.37 0.19 0.83 -0.75 4.76 4.66 1xkyB1 ASN 82 HB2 -0.33 0.01 0.26 -0.04 2.88 2.78 1xkyB1 ASN 82 HB3 -1.05 -0.17 0.24 -0.04 2.79 1.76 1xkyB1 ASN 82 HD21 0.16 -0.01 0.02 -0.04 7.03 7.15 1xkyB1 ASN 82 HD22 -0.00 0.33 0.17 -0.04 7.74 8.20 1xkyB1 ASN 83 H 0.01 0.13 -0.44 -0.55 8.53 7.67 1xkyB1 ASN 83 HA 0.02 0.16 0.80 -0.75 4.76 4.98 1xkyB1 ASN 83 HB2 0.03 0.12 -0.05 -0.04 2.88 2.93 1xkyB1 ASN 83 HB3 0.05 0.00 0.11 -0.04 2.79 2.91 1xkyB1 ASN 83 HD21 0.06 0.04 0.01 -0.04 7.03 7.10 1xkyB1 ASN 83 HD22 0.05 0.09 0.01 -0.04 7.74 7.84 1xkyB1 THR 84 H 0.08 0.23 0.11 -0.55 8.28 8.15 1xkyB1 THR 84 HA -0.03 0.14 0.26 -0.75 4.39 4.01 1xkyB1 THR 84 HB 0.05 -0.03 0.11 -0.04 4.32 4.41 1xkyB1 THR 84 HG23 -0.13 0.05 -0.03 -0.04 1.22 1.07 1xkyB1 HIS 85 H 0.13 0.08 -0.02 -0.55 8.41 8.06 1xkyB1 HIS 85 HA -0.01 0.15 0.42 -0.75 4.63 4.43 1xkyB1 HIS 85 HB2 0.00 0.04 0.11 -0.04 3.26 3.37 1xkyB1 HIS 85 HB3 0.01 -0.06 0.08 -0.04 3.20 3.18 1xkyB1 HIS 85 HD2 0.01 -0.02 -0.21 -0.04 6.97 6.71 1xkyB1 HIS 85 HE1 0.00 0.04 -0.01 -0.04 7.75 7.74 1xkyB1 ALA 86 H 0.13 0.03 -0.25 -0.55 8.40 7.76 1xkyB1 ALA 86 HA 0.05 0.07 0.48 -0.75 4.34 4.18 1xkyB1 ALA 86 HB3 0.08 0.03 0.05 -0.04 1.41 1.53 1xkyB1 SER 87 H 0.02 0.40 -0.21 -0.55 8.46 8.13 1xkyB1 SER 87 HA 0.04 0.22 0.52 -0.75 4.49 4.50 1xkyB1 SER 87 HB2 -0.09 0.13 0.16 -0.04 3.95 4.11 1xkyB1 SER 87 HB3 -0.03 -0.01 0.02 -0.04 3.93 3.88 1xkyB1 ILE 88 H -0.07 0.51 -0.09 -0.55 8.25 8.04 1xkyB1 ILE 88 HA -0.06 0.08 0.47 -0.75 4.18 3.92 1xkyB1 ILE 88 HB -0.16 0.05 0.19 -0.04 1.89 1.93 1xkyB1 ILE 88 HG12 -0.07 0.11 -0.06 -0.04 1.49 1.42 1xkyB1 ILE 88 HG13 -0.10 0.04 -0.00 -0.04 1.21 1.11 1xkyB1 ILE 88 HG23 -0.09 0.00 -0.09 -0.04 0.93 0.72 1xkyB1 ILE 88 HD13 -0.06 -0.05 -0.12 -0.04 0.88 0.62 1xkyB1 ASP 89 H -0.13 0.46 -0.08 -0.55 8.40 8.10 1xkyB1 ASP 89 HA -0.06 0.03 0.40 -0.75 4.63 4.24 1xkyB1 ASP 89 HB2 -0.12 -0.01 0.13 -0.04 2.71 2.67 1xkyB1 ASP 89 HB3 -0.03 0.11 0.21 -0.04 2.70 2.95 1xkyB1 LEU 90 H 0.01 0.57 -0.10 -0.55 8.37 8.31 1xkyB1 LEU 90 HA 0.07 -0.03 0.43 -0.75 4.35 4.07 1xkyB1 LEU 90 HB2 0.07 -0.03 0.14 -0.04 1.64 1.77 1xkyB1 LEU 90 HB3 0.08 0.21 0.18 -0.04 1.64 2.06 1xkyB1 LEU 90 HG 0.21 -0.04 -0.12 -0.04 1.64 1.66 1xkyB1 LEU 90 HD13 0.14 -0.04 0.04 -0.04 0.93 1.02 1xkyB1 LEU 90 HD23 0.14 0.04 -0.00 -0.04 0.89 1.03 1xkyB1 THR 91 H 0.02 0.63 -0.12 -0.55 8.28 8.26 1xkyB1 THR 91 HA 0.01 -0.05 0.48 -0.75 4.39 4.07 1xkyB1 THR 91 HB -0.01 0.13 0.16 -0.04 4.32 4.56 1xkyB1 THR 91 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 1xkyB1 LYS 92 H -0.00 0.57 -0.14 -0.55 8.42 8.29 1xkyB1 LYS 92 HA 0.00 0.10 0.53 -0.75 4.32 4.20 1xkyB1 LYS 92 HB2 -0.01 0.08 0.18 -0.04 1.87 2.08 1xkyB1 LYS 92 HB3 0.00 -0.07 0.05 -0.04 1.79 1.73 1xkyB1 LYS 92 HG2 -0.01 0.18 0.09 -0.04 1.46 1.69 1xkyB1 LYS 92 HG3 -0.02 0.15 0.07 -0.04 1.46 1.62 1xkyB1 LYS 92 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.63 1xkyB1 LYS 92 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1xkyB1 LYS 92 HE2 -0.06 -0.03 -0.15 -0.04 2.99 2.72 1xkyB1 LYS 92 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.92 1xkyB1 LYS 93 H 0.04 0.48 -0.08 -0.55 8.42 8.30 1xkyB1 LYS 93 HA 0.05 0.02 0.45 -0.75 4.32 4.08 1xkyB1 LYS 93 HB2 0.09 0.10 0.19 -0.04 1.87 2.21 1xkyB1 LYS 93 HB3 0.08 -0.07 0.01 -0.04 1.79 1.77 1xkyB1 LYS 93 HG2 0.03 -0.04 0.03 -0.04 1.46 1.44 1xkyB1 LYS 93 HG3 0.03 0.15 0.09 -0.04 1.46 1.69 1xkyB1 LYS 93 HD2 0.04 -0.00 -0.06 -0.04 1.69 1.63 1xkyB1 LYS 93 HD3 0.04 -0.05 -0.02 -0.04 1.68 1.60 1xkyB1 LYS 93 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1xkyB1 LYS 93 HE3 0.02 0.04 -0.04 -0.04 2.99 2.97 1xkyB1 ALA 94 H 0.10 0.63 -0.10 -0.55 8.40 8.48 1xkyB1 ALA 94 HA 0.16 -0.02 0.43 -0.75 4.34 4.16 1xkyB1 ALA 94 HB3 -0.10 0.01 0.05 -0.04 1.41 1.33 1xkyB1 THR 95 H 0.02 0.52 -0.24 -0.55 8.28 8.03 1xkyB1 THR 95 HA -0.00 0.04 0.45 -0.75 4.39 4.13 1xkyB1 THR 95 HB 0.01 0.14 0.22 -0.04 4.32 4.65 1xkyB1 THR 95 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 1xkyB1 GLU 96 H 0.03 0.49 -0.13 -0.55 8.60 8.44 1xkyB1 GLU 96 HA 0.02 0.04 0.44 -0.75 4.29 4.04 1xkyB1 GLU 96 HB2 0.03 0.08 0.16 -0.04 2.09 2.32 1xkyB1 GLU 96 HB3 0.02 -0.08 0.06 -0.04 1.99 1.96 1xkyB1 GLU 96 HG2 0.02 0.22 0.08 -0.04 2.34 2.61 1xkyB1 GLU 96 HG3 0.02 -0.10 0.02 -0.04 2.34 2.24 1xkyB1 VAL 97 H 0.06 0.32 -0.27 -0.55 8.24 7.80 1xkyB1 VAL 97 HA 0.05 0.07 0.65 -0.75 4.13 4.14 1xkyB1 VAL 97 HB 0.09 -0.07 0.09 -0.04 2.12 2.19 1xkyB1 VAL 97 HG13 0.11 0.08 0.02 -0.04 0.97 1.14 1xkyB1 VAL 97 HG23 0.13 0.03 -0.17 -0.04 0.95 0.90 1xkyB1 GLY 98 H 0.02 0.35 -0.33 -0.55 8.43 7.93 1xkyB1 GLY 98 HA2 0.01 0.11 0.28 -0.51 4.01 3.90 1xkyB1 GLY 98 HA3 0.02 0.04 0.51 -0.51 4.01 4.07 1xkyB1 VAL 99 H -0.00 0.24 0.04 -0.55 8.24 7.97 1xkyB1 VAL 99 HA -0.01 0.04 0.66 -0.75 4.13 4.06 1xkyB1 VAL 99 HB -0.09 0.04 0.16 -0.04 2.12 2.19 1xkyB1 VAL 99 HG13 -0.13 -0.01 -0.03 -0.04 0.97 0.76 1xkyB1 VAL 99 HG23 -0.09 0.03 -0.24 -0.04 0.95 0.60 1xkyB1 ASP 100 H -0.01 0.46 0.38 -0.55 8.40 8.69 1xkyB1 ASP 100 HA 0.01 0.20 0.66 -0.75 4.63 4.74 1xkyB1 ASP 100 HB2 0.07 -0.08 0.12 -0.04 2.71 2.78 1xkyB1 ASP 100 HB3 0.04 0.01 0.08 -0.04 2.70 2.79 1xkyB1 ALA 101 H -0.01 0.31 0.27 -0.55 8.40 8.44 1xkyB1 ALA 101 HA 0.03 0.26 0.48 -0.75 4.34 4.35 1xkyB1 ALA 101 HB3 0.15 0.00 -0.17 -0.04 1.41 1.35 1xkyB1 VAL 102 H -0.00 0.62 0.29 -0.55 8.24 8.60 1xkyB1 VAL 102 HA -0.09 0.11 1.01 -0.75 4.13 4.41 1xkyB1 VAL 102 HB -0.02 -0.05 0.06 -0.04 2.12 2.07 1xkyB1 VAL 102 HG13 -0.06 0.00 -0.17 -0.04 0.97 0.70 1xkyB1 VAL 102 HG23 0.01 0.03 -0.12 -0.04 0.95 0.83 1xkyB1 MET 103 H -0.05 0.66 0.20 -0.55 8.47 8.73 1xkyB1 MET 103 HA -0.04 0.31 0.86 -0.75 4.52 4.89 1xkyB1 MET 103 HB2 -0.13 0.00 -0.19 -0.04 2.15 1.79 1xkyB1 MET 103 HB3 -0.01 -0.07 -0.07 -0.04 2.03 1.84 1xkyB1 MET 103 HG2 -0.01 -0.10 -0.20 -0.04 2.63 2.28 1xkyB1 MET 103 HG3 0.12 0.01 -0.38 -0.04 2.56 2.27 1xkyB1 MET 103 HE3 -0.32 -0.02 -0.19 -0.04 2.10 1.53 1xkyB1 LEU 104 H 0.08 0.79 0.20 -0.55 8.37 8.90 1xkyB1 LEU 104 HA 0.22 0.03 0.91 -0.75 4.35 4.74 1xkyB1 LEU 104 HB2 0.23 -0.03 0.05 -0.04 1.64 1.86 1xkyB1 LEU 104 HB3 0.49 0.03 -0.04 -0.04 1.64 2.08 1xkyB1 LEU 104 HG 0.09 0.05 -0.32 -0.04 1.64 1.42 1xkyB1 LEU 104 HD13 0.16 0.01 -0.13 -0.04 0.93 0.93 1xkyB1 LEU 104 HD23 0.08 0.03 -0.26 -0.04 0.89 0.71 1xkyB1 VAL 105 H 0.26 0.17 -0.02 -0.55 8.24 8.10 1xkyB1 VAL 105 HA 0.21 0.09 0.62 -0.75 4.13 4.29 1xkyB1 VAL 105 HB 0.22 -0.05 -0.02 -0.04 2.12 2.23 1xkyB1 VAL 105 HG13 0.24 0.02 -0.35 -0.04 0.97 0.84 1xkyB1 VAL 105 HG23 -0.20 0.03 -0.05 -0.04 0.95 0.69 1xkyB1 ALA 106 H 0.12 0.45 0.24 -0.55 8.40 8.67 1xkyB1 ALA 106 HA 0.20 0.08 0.54 -0.75 4.34 4.41 1xkyB1 ALA 106 HB3 0.09 -0.03 -0.00 -0.04 1.41 1.42 1xkyB1 PRO 107 HA -0.40 -0.03 0.28 -0.51 4.44 3.77 1xkyB1 PRO 107 HB2 -0.29 -0.04 0.07 -0.04 2.28 1.97 1xkyB1 PRO 107 HB3 -0.40 0.03 0.15 -0.04 2.02 1.76 1xkyB1 PRO 107 HG2 -0.80 -0.04 0.04 -0.04 2.03 1.18 1xkyB1 PRO 107 HG3 -1.13 0.15 0.08 -0.04 2.03 1.08 1xkyB1 PRO 107 HD2 -0.33 -0.00 0.15 -0.04 3.68 3.45 1xkyB1 PRO 107 HD3 -0.56 0.26 0.23 -0.04 3.65 3.54 1xkyB1 TYR 108 H -0.86 0.06 0.17 -0.55 8.29 7.11 1xkyB1 TYR 108 HA 0.01 0.19 0.85 -0.75 4.56 4.86 1xkyB1 TYR 108 HB2 0.05 0.07 0.09 -0.04 3.06 3.23 1xkyB1 TYR 108 HB3 0.00 0.05 0.02 -0.04 2.98 3.01 1xkyB1 TYR 108 HD2 0.03 0.07 -0.12 -0.04 7.15 7.09 1xkyB1 TYR 108 HE2 0.03 0.06 -0.03 -0.04 6.85 6.88 1xkyB1 TYR 109 H 0.21 0.26 0.15 -0.55 8.29 8.36 1xkyB1 TYR 109 HA 0.06 0.07 0.41 -0.75 4.56 4.34 1xkyB1 TYR 109 HB2 0.21 -0.02 -0.18 -0.04 3.06 3.03 1xkyB1 TYR 109 HB3 0.08 0.14 0.08 -0.04 2.98 3.25 1xkyB1 TYR 109 HD2 0.04 -0.01 0.02 -0.04 7.15 7.17 1xkyB1 TYR 109 HE2 0.02 -0.00 -0.00 -0.04 6.85 6.82 1xkyB1 ASN 110 H -0.04 0.49 -0.16 -0.55 8.53 8.27 1xkyB1 ASN 110 HA -0.24 0.18 0.60 -0.75 4.76 4.55 1xkyB1 ASN 110 HB2 -0.11 -0.03 0.10 -0.04 2.88 2.80 1xkyB1 ASN 110 HB3 -0.12 -0.01 0.06 -0.04 2.79 2.68 1xkyB1 ASN 110 HD21 -0.13 0.41 0.19 -0.04 7.03 7.46 1xkyB1 ASN 110 HD22 -0.07 -0.08 0.07 -0.04 7.74 7.62 1xkyB1 LYS 111 H -0.06 0.03 -0.40 -0.55 8.42 7.44 1xkyB1 LYS 111 HA -0.04 0.05 0.29 -0.75 4.32 3.87 1xkyB1 LYS 111 HB2 -0.06 0.09 -0.23 -0.04 1.87 1.63 1xkyB1 LYS 111 HB3 -0.03 -0.04 0.08 -0.04 1.79 1.76 1xkyB1 LYS 111 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.39 1xkyB1 LYS 111 HG3 -0.05 0.13 -0.19 -0.04 1.46 1.31 1xkyB1 LYS 111 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1xkyB1 LYS 111 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1xkyB1 LYS 111 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.91 1xkyB1 LYS 111 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.88 1xkyB1 PRO 112 HA -0.06 0.09 0.42 -0.51 4.44 4.38 1xkyB1 PRO 112 HB2 -0.09 -0.05 -0.01 -0.04 2.28 2.09 1xkyB1 PRO 112 HB3 -0.13 0.04 0.01 -0.04 2.02 1.89 1xkyB1 PRO 112 HG2 -0.10 0.00 -0.04 -0.04 2.03 1.86 1xkyB1 PRO 112 HG3 -0.22 0.03 0.01 -0.04 2.03 1.81 1xkyB1 PRO 112 HD2 -0.07 0.16 0.11 -0.04 3.68 3.83 1xkyB1 PRO 112 HD3 -0.12 0.03 -0.13 -0.04 3.65 3.38 1xkyB1 SER 113 H -0.03 0.04 0.19 -0.55 8.46 8.12 1xkyB1 SER 113 HA -0.00 0.24 0.69 -0.75 4.49 4.66 1xkyB1 SER 113 HB2 0.00 -0.04 0.21 -0.04 3.95 4.08 1xkyB1 SER 113 HB3 -0.01 0.18 0.16 -0.04 3.93 4.22 1xkyB1 GLN 114 H 0.02 0.21 0.19 -0.55 8.47 8.33 1xkyB1 GLN 114 HA 0.06 0.13 0.54 -0.75 4.36 4.34 1xkyB1 GLN 114 HB2 0.02 -0.01 0.18 -0.04 2.15 2.31 1xkyB1 GLN 114 HB3 0.04 0.03 0.05 -0.04 2.02 2.09 1xkyB1 GLN 114 HG2 0.02 0.05 0.15 -0.04 2.40 2.58 1xkyB1 GLN 114 HG3 0.02 0.01 0.09 -0.04 2.39 2.47 1xkyB1 GLN 114 HE21 0.04 0.67 0.25 -0.04 6.97 7.90 1xkyB1 GLN 114 HE22 0.03 0.01 0.08 -0.04 7.69 7.76 1xkyB1 GLU 115 H 0.03 0.11 -0.04 -0.55 8.60 8.15 1xkyB1 GLU 115 HA 0.11 0.13 0.43 -0.75 4.29 4.21 1xkyB1 GLU 115 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 1xkyB1 GLU 115 HB3 0.03 -0.03 0.07 -0.04 1.99 2.01 1xkyB1 GLU 115 HG2 0.02 0.06 -0.02 -0.04 2.34 2.36 1xkyB1 GLU 115 HG3 0.06 0.01 -0.18 -0.04 2.34 2.19 1xkyB1 GLY 116 H 0.03 -0.01 -0.25 -0.55 8.43 7.66 1xkyB1 GLY 116 HA2 0.03 0.10 0.50 -0.51 4.01 4.12 1xkyB1 GLY 116 HA3 -0.01 0.01 0.29 -0.51 4.01 3.80 1xkyB1 MET 117 H 0.02 0.58 -0.19 -0.55 8.47 8.34 1xkyB1 MET 117 HA -0.20 0.03 0.44 -0.75 4.52 4.04 1xkyB1 MET 117 HB2 0.10 0.10 0.14 -0.04 2.15 2.45 1xkyB1 MET 117 HB3 0.19 -0.03 -0.04 -0.04 2.03 2.11 1xkyB1 MET 117 HG2 -0.23 -0.01 0.01 -0.04 2.63 2.36 1xkyB1 MET 117 HG3 -0.06 0.07 -0.08 -0.04 2.56 2.44 1xkyB1 MET 117 HE3 0.04 0.03 -0.23 -0.04 2.10 1.90 1xkyB1 TYR 118 H 0.22 0.48 -0.14 -0.55 8.29 8.30 1xkyB1 TYR 118 HA 0.20 0.04 0.42 -0.75 4.56 4.47 1xkyB1 TYR 118 HB2 0.07 -0.03 0.10 -0.04 3.06 3.17 1xkyB1 TYR 118 HB3 0.05 0.07 0.18 -0.04 2.98 3.24 1xkyB1 TYR 118 HD2 0.05 0.01 -0.08 -0.04 7.15 7.09 1xkyB1 TYR 118 HE2 0.03 0.05 -0.17 -0.04 6.85 6.71 1xkyB1 GLN 119 H 0.15 0.53 -0.13 -0.55 8.47 8.47 1xkyB1 GLN 119 HA -0.08 0.05 0.42 -0.75 4.36 3.99 1xkyB1 GLN 119 HB2 0.05 0.06 0.17 -0.04 2.15 2.39 1xkyB1 GLN 119 HB3 0.03 -0.03 0.03 -0.04 2.02 2.01 1xkyB1 GLN 119 HG2 0.19 0.15 0.09 -0.04 2.40 2.78 1xkyB1 GLN 119 HG3 0.08 -0.05 0.01 -0.04 2.39 2.40 1xkyB1 GLN 119 HE21 0.25 0.03 -0.04 -0.04 6.97 7.17 1xkyB1 GLN 119 HE22 0.26 -0.03 -0.02 -0.04 7.69 7.86 1xkyB1 HIS 120 H 0.04 0.59 -0.12 -0.55 8.41 8.38 1xkyB1 HIS 120 HA -0.12 -0.05 0.43 -0.75 4.63 4.14 1xkyB1 HIS 120 HB2 -0.20 -0.03 0.10 -0.04 3.26 3.09 1xkyB1 HIS 120 HB3 -0.39 0.10 0.24 -0.04 3.20 3.11 1xkyB1 HIS 120 HD2 -1.58 0.03 -0.13 -0.04 6.97 5.25 1xkyB1 HIS 120 HE1 -0.13 -0.07 -0.28 -0.04 7.75 7.23 1xkyB1 PHE 121 H -0.02 0.69 -0.05 -0.55 8.34 8.41 1xkyB1 PHE 121 HA -0.10 0.00 0.31 -0.75 4.62 4.08 1xkyB1 PHE 121 HB2 -0.03 0.09 0.10 -0.04 3.15 3.27 1xkyB1 PHE 121 HB3 -0.00 0.01 -0.03 -0.04 3.06 2.99 1xkyB1 PHE 121 HD2 0.08 0.00 -0.12 -0.04 7.28 7.20 1xkyB1 PHE 121 HE2 0.11 -0.06 -0.28 -0.04 7.38 7.11 1xkyB1 PHE 121 HZ 0.08 -0.08 -0.39 -0.04 7.32 6.89 1xkyB1 LYS 122 H -0.14 0.56 -0.18 -0.55 8.42 8.11 1xkyB1 LYS 122 HA -0.11 0.04 0.42 -0.75 4.32 3.92 1xkyB1 LYS 122 HB2 -0.62 0.02 0.09 -0.04 1.87 1.31 1xkyB1 LYS 122 HB3 -0.28 0.02 0.17 -0.04 1.79 1.65 1xkyB1 LYS 122 HG2 -0.08 0.00 -0.24 -0.04 1.46 1.10 1xkyB1 LYS 122 HG3 -0.10 -0.00 -0.00 -0.04 1.46 1.31 1xkyB1 LYS 122 HD2 -0.15 -0.01 -0.05 -0.04 1.69 1.44 1xkyB1 LYS 122 HD3 -0.04 -0.04 -0.04 -0.04 1.68 1.51 1xkyB1 LYS 122 HE2 0.05 0.03 -0.03 -0.04 2.99 2.99 1xkyB1 LYS 122 HE3 0.10 -0.03 -0.04 -0.04 2.99 2.97 1xkyB1 ALA 123 H -0.09 0.66 -0.09 -0.55 8.40 8.33 1xkyB1 ALA 123 HA -0.05 0.02 0.37 -0.75 4.34 3.94 1xkyB1 ALA 123 HB3 -0.06 -0.01 0.09 -0.04 1.41 1.39 1xkyB1 ILE 124 H -0.12 0.42 -0.23 -0.55 8.25 7.77 1xkyB1 ILE 124 HA -0.07 0.02 0.45 -0.75 4.18 3.82 1xkyB1 ILE 124 HB -0.05 0.07 0.06 -0.04 1.89 1.93 1xkyB1 ILE 124 HG12 -0.18 -0.08 -0.12 -0.04 1.49 1.07 1xkyB1 ILE 124 HG13 -0.30 0.08 0.04 -0.04 1.21 0.99 1xkyB1 ILE 124 HG23 -0.02 -0.00 -0.22 -0.04 0.93 0.64 1xkyB1 ILE 124 HD13 -0.61 -0.05 -0.12 -0.04 0.88 0.06 1xkyB1 ALA 125 H -0.00 0.63 -0.04 -0.55 8.40 8.43 1xkyB1 ALA 125 HA 0.01 0.05 0.31 -0.75 4.34 3.96 1xkyB1 ALA 125 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 1xkyB1 GLU 126 H -0.02 0.41 -0.39 -0.55 8.60 8.05 1xkyB1 GLU 126 HA -0.01 0.00 0.40 -0.75 4.29 3.93 1xkyB1 GLU 126 HB2 -0.03 0.16 0.15 -0.04 2.09 2.33 1xkyB1 GLU 126 HB3 -0.02 0.00 -0.09 -0.04 1.99 1.84 1xkyB1 GLU 126 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.27 1xkyB1 GLU 126 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.29 1xkyB1 SER 127 H -0.02 0.39 -0.37 -0.55 8.46 7.91 1xkyB1 SER 127 HA -0.01 -0.00 0.33 -0.75 4.49 4.05 1xkyB1 SER 127 HB2 -0.03 -0.12 0.13 -0.04 3.95 3.90 1xkyB1 SER 127 HB3 -0.04 0.03 0.16 -0.04 3.93 4.04 1xkyB1 THR 128 H -0.00 0.45 -0.50 -0.55 8.28 7.67 1xkyB1 THR 128 HA -0.00 0.14 0.82 -0.75 4.39 4.60 1xkyB1 THR 128 HB -0.00 -0.01 -0.27 -0.04 4.32 3.99 1xkyB1 THR 128 HG23 0.00 0.06 -0.12 -0.04 1.22 1.12 1xkyB1 PRO 129 HA 0.01 0.15 0.73 -0.51 4.44 4.82 1xkyB1 PRO 129 HB2 0.00 0.03 0.01 -0.04 2.28 2.28 1xkyB1 PRO 129 HB3 0.00 -0.02 0.10 -0.04 2.02 2.07 1xkyB1 PRO 129 HG2 0.00 0.05 0.03 -0.04 2.03 2.08 1xkyB1 PRO 129 HG3 0.00 -0.00 0.05 -0.04 2.03 2.04 1xkyB1 PRO 129 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 1xkyB1 PRO 129 HD3 0.00 0.14 0.15 -0.04 3.65 3.90 1xkyB1 LEU 130 H 0.01 -0.03 -0.25 -0.55 8.37 7.55 1xkyB1 LEU 130 HA 0.01 0.12 0.36 -0.75 4.35 4.09 1xkyB1 LEU 130 HB2 0.00 -0.10 -0.08 -0.04 1.64 1.42 1xkyB1 LEU 130 HB3 0.01 0.11 -0.10 -0.04 1.64 1.62 1xkyB1 LEU 130 HG 0.00 -0.10 -0.01 -0.04 1.64 1.49 1xkyB1 LEU 130 HD13 -0.01 -0.03 -0.26 -0.04 0.93 0.59 1xkyB1 LEU 130 HD23 0.00 0.04 -0.05 -0.04 0.89 0.84 1xkyB1 PRO 131 HA 0.04 0.30 0.76 -0.51 4.44 5.03 1xkyB1 PRO 131 HB2 0.14 -0.11 -0.00 -0.04 2.28 2.26 1xkyB1 PRO 131 HB3 0.04 0.03 0.15 -0.04 2.02 2.19 1xkyB1 PRO 131 HG2 0.00 0.02 0.15 -0.04 2.03 2.16 1xkyB1 PRO 131 HG3 -0.01 0.02 0.16 -0.04 2.03 2.16 1xkyB1 PRO 131 HD2 0.03 0.41 0.38 -0.04 3.68 4.46 1xkyB1 PRO 131 HD3 0.01 0.14 0.26 -0.04 3.65 4.02 1xkyB1 VAL 132 H 0.06 0.65 0.50 -0.55 8.24 8.90 1xkyB1 VAL 132 HA 0.03 0.16 0.94 -0.75 4.13 4.50 1xkyB1 VAL 132 HB 0.04 0.03 0.11 -0.04 2.12 2.26 1xkyB1 VAL 132 HG13 0.02 -0.05 -0.26 -0.04 0.97 0.64 1xkyB1 VAL 132 HG23 0.03 0.04 -0.19 -0.04 0.95 0.79 1xkyB1 MET 133 H -0.03 0.71 0.31 -0.55 8.47 8.91 1xkyB1 MET 133 HA -0.03 0.25 0.88 -0.75 4.52 4.87 1xkyB1 MET 133 HB2 -0.20 0.04 -0.14 -0.04 2.15 1.81 1xkyB1 MET 133 HB3 -0.19 -0.08 0.01 -0.04 2.03 1.74 1xkyB1 MET 133 HG2 -0.12 0.12 -0.32 -0.04 2.63 2.27 1xkyB1 MET 133 HG3 -0.13 -0.03 -0.40 -0.04 2.56 1.95 1xkyB1 MET 133 HE3 -0.68 0.02 -0.26 -0.04 2.10 1.14 1xkyB1 LEU 134 H -0.02 0.62 0.25 -0.55 8.37 8.68 1xkyB1 LEU 134 HA -0.14 0.20 0.68 -0.75 4.35 4.34 1xkyB1 LEU 134 HB2 -0.02 -0.05 0.09 -0.04 1.64 1.62 1xkyB1 LEU 134 HB3 -0.27 -0.08 0.01 -0.04 1.64 1.25 1xkyB1 LEU 134 HG -0.06 0.13 0.01 -0.04 1.64 1.68 1xkyB1 LEU 134 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1xkyB1 LEU 134 HD23 -0.83 -0.00 -0.08 -0.04 0.89 -0.06 1xkyB1 TYR 135 H 0.10 0.46 0.14 -0.55 8.29 8.45 1xkyB1 TYR 135 HA 0.01 0.25 0.87 -0.75 4.56 4.94 1xkyB1 TYR 135 HB2 0.01 0.05 -0.33 -0.04 3.06 2.74 1xkyB1 TYR 135 HB3 0.08 -0.05 -0.15 -0.04 2.98 2.82 1xkyB1 TYR 135 HD2 0.04 0.12 -0.11 -0.04 7.15 7.16 1xkyB1 TYR 135 HE2 0.03 -0.05 -0.07 -0.04 6.85 6.72 1xkyB1 ASN 136 H 0.23 0.60 0.21 -0.55 8.53 9.01 1xkyB1 ASN 136 HA 0.06 0.06 0.76 -0.75 4.76 4.88 1xkyB1 ASN 136 HB2 0.08 0.09 0.07 -0.04 2.88 3.08 1xkyB1 ASN 136 HB3 0.10 -0.08 0.24 -0.04 2.79 3.01 1xkyB1 ASN 136 HD21 0.04 0.05 -0.02 -0.04 7.03 7.06 1xkyB1 ASN 136 HD22 0.06 -0.15 -0.01 -0.04 7.74 7.60 1xkyB1 VAL 137 H -0.06 0.23 -0.01 -0.55 8.24 7.85 1xkyB1 VAL 137 HA -0.02 0.15 0.57 -0.75 4.13 4.07 1xkyB1 VAL 137 HB -0.65 0.08 -0.32 -0.04 2.12 1.19 1xkyB1 VAL 137 HG13 -0.41 -0.00 -0.00 -0.04 0.97 0.52 1xkyB1 VAL 137 HG23 -0.05 -0.02 -0.02 -0.04 0.95 0.82 1xkyB1 PRO 138 HA 0.01 0.12 0.26 -0.51 4.44 4.32 1xkyB1 PRO 138 HB2 0.01 0.10 -0.06 -0.04 2.28 2.28 1xkyB1 PRO 138 HB3 0.01 0.16 -0.19 -0.04 2.02 1.96 1xkyB1 PRO 138 HG2 0.01 0.12 0.04 -0.04 2.03 2.16 1xkyB1 PRO 138 HG3 0.02 -0.01 0.02 -0.04 2.03 2.02 1xkyB1 PRO 138 HD2 0.02 0.22 -0.18 -0.04 3.68 3.69 1xkyB1 PRO 138 HD3 0.02 -0.01 -0.13 -0.04 3.65 3.49 1xkyB1 GLY 139 H -0.00 0.14 -0.25 -0.55 8.43 7.77 1xkyB1 GLY 139 HA2 0.00 0.12 0.46 -0.51 4.01 4.09 1xkyB1 GLY 139 HA3 -0.01 0.05 0.25 -0.51 4.01 3.79 1xkyB1 ARG 140 H -0.02 0.24 -0.39 -0.55 8.46 7.74 1xkyB1 ARG 140 HA -0.00 0.23 0.82 -0.75 4.34 4.64 1xkyB1 ARG 140 HB2 -0.06 -0.00 0.06 -0.04 1.90 1.86 1xkyB1 ARG 140 HB3 -0.04 -0.01 0.02 -0.04 1.80 1.73 1xkyB1 ARG 140 HG2 -0.00 0.10 -0.00 -0.04 1.67 1.73 1xkyB1 ARG 140 HG3 0.00 -0.09 -0.30 -0.04 1.67 1.24 1xkyB1 ARG 140 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.09 1xkyB1 ARG 140 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.17 1xkyB1 SER 141 H 0.00 0.48 0.24 -0.55 8.46 8.63 1xkyB1 SER 141 HA 0.11 0.07 0.91 -0.75 4.49 4.83 1xkyB1 SER 141 HB2 0.01 -0.03 -0.11 -0.04 3.95 3.79 1xkyB1 SER 141 HB3 0.05 0.15 -0.12 -0.04 3.93 3.97 1xkyB1 ILE 142 H 0.02 0.35 -0.01 -0.55 8.25 8.05 1xkyB1 ILE 142 HA 0.02 0.16 0.43 -0.75 4.18 4.03 1xkyB1 ILE 142 HB 0.03 0.14 0.08 -0.04 1.89 2.09 1xkyB1 ILE 142 HG12 0.02 0.00 -0.03 -0.04 1.49 1.45 1xkyB1 ILE 142 HG13 0.04 0.01 -0.23 -0.04 1.21 0.98 1xkyB1 ILE 142 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.76 1xkyB1 ILE 142 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.80 1xkyB1 VAL 143 H 0.01 0.53 0.10 -0.55 8.24 8.33 1xkyB1 VAL 143 HA 0.01 0.03 0.50 -0.75 4.13 3.92 1xkyB1 VAL 143 HB 0.01 0.01 -0.01 -0.04 2.12 2.08 1xkyB1 VAL 143 HG13 -0.01 0.04 0.02 -0.04 0.97 0.98 1xkyB1 VAL 143 HG23 -0.00 0.02 -0.15 -0.04 0.95 0.78 1xkyB1 GLN 144 H 0.02 0.17 0.15 -0.55 8.47 8.27 1xkyB1 GLN 144 HA 0.04 0.08 0.70 -0.75 4.36 4.42 1xkyB1 GLN 144 HB2 0.03 -0.05 -0.04 -0.04 2.15 2.05 1xkyB1 GLN 144 HB3 0.03 0.02 -0.12 -0.04 2.02 1.91 1xkyB1 GLN 144 HG2 0.02 0.12 -0.20 -0.04 2.40 2.30 1xkyB1 GLN 144 HG3 0.02 0.01 -0.02 -0.04 2.39 2.36 1xkyB1 GLN 144 HE21 0.02 0.03 0.00 -0.04 6.97 6.97 1xkyB1 GLN 144 HE22 0.01 0.06 -0.03 -0.04 7.69 7.70 1xkyB1 ILE 145 H 0.07 0.12 0.01 -0.55 8.25 7.89 1xkyB1 ILE 145 HA 0.10 0.11 0.72 -0.75 4.18 4.36 1xkyB1 ILE 145 HB 0.08 -0.02 0.06 -0.04 1.89 1.97 1xkyB1 ILE 145 HG12 0.27 0.07 -0.07 -0.04 1.49 1.71 1xkyB1 ILE 145 HG13 0.12 -0.11 -0.02 -0.04 1.21 1.17 1xkyB1 ILE 145 HG23 0.11 0.04 -0.16 -0.04 0.93 0.88 1xkyB1 ILE 145 HD13 0.06 0.03 -0.17 -0.04 0.88 0.76 1xkyB1 SER 146 H 0.06 0.15 0.04 -0.55 8.46 8.16 1xkyB1 SER 146 HA 0.03 0.10 0.28 -0.75 4.49 4.15 1xkyB1 SER 146 HB2 0.02 0.03 0.12 -0.04 3.95 4.08 1xkyB1 SER 146 HB3 0.03 0.12 0.11 -0.04 3.93 4.15 1xkyB1 VAL 147 H 0.02 0.17 0.14 -0.55 8.24 8.02 1xkyB1 VAL 147 HA 0.02 0.14 0.40 -0.75 4.13 3.94 1xkyB1 VAL 147 HB 0.01 -0.05 0.10 -0.04 2.12 2.14 1xkyB1 VAL 147 HG13 0.00 0.04 -0.23 -0.04 0.97 0.74 1xkyB1 VAL 147 HG23 0.02 0.02 0.07 -0.04 0.95 1.02 1xkyB1 ASP 148 H 0.01 0.05 -0.17 -0.55 8.40 7.74 1xkyB1 ASP 148 HA -0.02 0.18 0.33 -0.75 4.63 4.37 1xkyB1 ASP 148 HB2 -0.00 -0.10 0.03 -0.04 2.71 2.60 1xkyB1 ASP 148 HB3 -0.02 0.07 -0.04 -0.04 2.70 2.67 1xkyB1 THR 149 H 0.02 0.01 -0.38 -0.55 8.28 7.39 1xkyB1 THR 149 HA 0.04 0.09 0.46 -0.75 4.39 4.22 1xkyB1 THR 149 HB 0.08 0.05 0.02 -0.04 4.32 4.44 1xkyB1 THR 149 HG23 0.20 0.02 -0.10 -0.04 1.22 1.30 1xkyB1 VAL 150 H 0.03 0.51 -0.23 -0.55 8.24 8.00 1xkyB1 VAL 150 HA -0.00 0.02 0.36 -0.75 4.13 3.75 1xkyB1 VAL 150 HB 0.00 0.10 0.06 -0.04 2.12 2.24 1xkyB1 VAL 150 HG13 0.03 0.01 -0.21 -0.04 0.97 0.76 1xkyB1 VAL 150 HG23 0.05 0.02 -0.16 -0.04 0.95 0.82 1xkyB1 VAL 151 H -0.05 0.49 -0.18 -0.55 8.24 7.95 1xkyB1 VAL 151 HA -0.20 0.10 0.34 -0.75 4.13 3.62 1xkyB1 VAL 151 HB -0.05 -0.02 0.10 -0.04 2.12 2.11 1xkyB1 VAL 151 HG13 -0.06 0.02 -0.13 -0.04 0.97 0.76 1xkyB1 VAL 151 HG23 -0.05 0.04 -0.10 -0.04 0.95 0.80 1xkyB1 ARG 152 H -0.02 0.39 -0.19 -0.55 8.46 8.09 1xkyB1 ARG 152 HA -0.01 0.05 0.40 -0.75 4.34 4.03 1xkyB1 ARG 152 HB2 0.04 0.05 0.15 -0.04 1.90 2.09 1xkyB1 ARG 152 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.68 1xkyB1 ARG 152 HG2 -0.10 -0.01 0.02 -0.04 1.67 1.55 1xkyB1 ARG 152 HG3 -0.06 0.16 0.08 -0.04 1.67 1.82 1xkyB1 ARG 152 HD2 -0.14 -0.06 -0.06 -0.04 3.22 2.93 1xkyB1 ARG 152 HD3 -0.15 -0.08 -0.04 -0.04 3.22 2.91 1xkyB1 LEU 153 H 0.08 0.46 -0.20 -0.55 8.37 8.16 1xkyB1 LEU 153 HA 0.13 -0.01 0.38 -0.75 4.35 4.10 1xkyB1 LEU 153 HB2 0.01 0.07 0.11 -0.04 1.64 1.79 1xkyB1 LEU 153 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.57 1xkyB1 LEU 153 HG 0.29 0.06 0.05 -0.04 1.64 2.00 1xkyB1 LEU 153 HD13 0.08 -0.04 -0.13 -0.04 0.93 0.80 1xkyB1 LEU 153 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 1xkyB1 SER 154 H -0.19 0.52 -0.22 -0.55 8.46 8.02 1xkyB1 SER 154 HA -0.16 0.17 0.43 -0.75 4.49 4.18 1xkyB1 SER 154 HB2 -1.00 -0.03 0.06 -0.04 3.95 2.93 1xkyB1 SER 154 HB3 -1.08 -0.01 0.05 -0.04 3.93 2.85 1xkyB1 GLU 155 H -0.04 0.30 -0.51 -0.55 8.60 7.81 1xkyB1 GLU 155 HA -0.01 0.04 0.52 -0.75 4.29 4.09 1xkyB1 GLU 155 HB2 0.02 0.23 0.14 -0.04 2.09 2.44 1xkyB1 GLU 155 HB3 0.02 -0.12 0.08 -0.04 1.99 1.92 1xkyB1 GLU 155 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.25 1xkyB1 GLU 155 HG3 -0.05 0.16 0.03 -0.04 2.34 2.45 1xkyB1 ILE 156 H 0.04 0.38 -0.25 -0.55 8.25 7.86 1xkyB1 ILE 156 HA 0.04 -0.01 0.73 -0.75 4.18 4.18 1xkyB1 ILE 156 HB 0.04 0.25 0.19 -0.04 1.89 2.33 1xkyB1 ILE 156 HG12 0.04 -0.04 0.02 -0.04 1.49 1.47 1xkyB1 ILE 156 HG13 0.08 0.03 -0.00 -0.04 1.21 1.28 1xkyB1 ILE 156 HG23 0.02 -0.06 -0.12 -0.04 0.93 0.72 1xkyB1 ILE 156 HD13 -0.03 -0.03 0.01 -0.04 0.88 0.79 1xkyB1 GLU 157 H 0.03 0.06 0.15 -0.55 8.60 8.30 1xkyB1 GLU 157 HA 0.04 0.12 0.04 -0.75 4.29 3.74 1xkyB1 GLU 157 HB2 0.02 -0.03 0.15 -0.04 2.09 2.20 1xkyB1 GLU 157 HB3 0.02 -0.02 0.11 -0.04 1.99 2.06 1xkyB1 GLU 157 HG2 0.02 0.06 -0.17 -0.04 2.34 2.20 1xkyB1 GLU 157 HG3 0.02 0.00 0.03 -0.04 2.34 2.36 1xkyB1 ASN 158 H 0.03 0.02 -0.13 -0.55 8.53 7.91 1xkyB1 ASN 158 HA 0.04 0.18 0.65 -0.75 4.76 4.88 1xkyB1 ASN 158 HB2 0.03 0.07 -0.04 -0.04 2.88 2.90 1xkyB1 ASN 158 HB3 0.02 -0.01 -0.04 -0.04 2.79 2.72 1xkyB1 ASN 158 HD21 0.01 0.26 0.10 -0.04 7.03 7.37 1xkyB1 ASN 158 HD22 0.02 0.36 -0.14 -0.04 7.74 7.94 1xkyB1 ILE 159 H 0.07 0.50 -0.35 -0.55 8.25 7.92 1xkyB1 ILE 159 HA 0.09 0.04 0.94 -0.75 4.18 4.50 1xkyB1 ILE 159 HB 0.10 0.34 0.16 -0.04 1.89 2.44 1xkyB1 ILE 159 HG12 0.04 -0.04 -0.08 -0.04 1.49 1.37 1xkyB1 ILE 159 HG13 0.04 -0.06 -0.12 -0.04 1.21 1.03 1xkyB1 ILE 159 HG23 0.16 -0.06 -0.17 -0.04 0.93 0.82 1xkyB1 ILE 159 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 1xkyB1 VAL 160 H 0.10 0.40 0.31 -0.55 8.24 8.49 1xkyB1 VAL 160 HA 0.20 0.29 0.69 -0.75 4.13 4.56 1xkyB1 VAL 160 HB 0.00 0.05 0.15 -0.04 2.12 2.28 1xkyB1 VAL 160 HG13 0.05 0.02 -0.11 -0.04 0.97 0.89 1xkyB1 VAL 160 HG23 0.09 -0.03 -0.09 -0.04 0.95 0.88 1xkyB1 ALA 161 H -0.05 0.28 0.26 -0.55 8.40 8.35 1xkyB1 ALA 161 HA -0.98 0.29 0.69 -0.75 4.34 3.59 1xkyB1 ALA 161 HB3 0.02 -0.00 -0.10 -0.04 1.41 1.29 1xkyB1 ILE 162 H -0.17 0.62 0.32 -0.55 8.25 8.47 1xkyB1 ILE 162 HA 0.01 0.18 0.64 -0.75 4.18 4.26 1xkyB1 ILE 162 HB 0.25 0.08 -0.11 -0.04 1.89 2.07 1xkyB1 ILE 162 HG12 0.10 -0.08 -0.54 -0.04 1.49 0.93 1xkyB1 ILE 162 HG13 0.07 0.01 -0.28 -0.04 1.21 0.97 1xkyB1 ILE 162 HG23 0.16 0.01 -0.06 -0.04 0.93 1.01 1xkyB1 ILE 162 HD13 0.10 -0.03 -0.15 -0.04 0.88 0.76 1xkyB1 LYS 163 H 0.01 0.89 0.21 -0.55 8.42 8.98 1xkyB1 LYS 163 HA 0.04 0.17 0.70 -0.75 4.32 4.47 1xkyB1 LYS 163 HB2 -0.23 0.05 -0.02 -0.04 1.87 1.63 1xkyB1 LYS 163 HB3 -0.16 -0.01 0.18 -0.04 1.79 1.76 1xkyB1 LYS 163 HG2 -0.09 -0.11 -0.31 -0.04 1.46 0.90 1xkyB1 LYS 163 HG3 -0.13 0.08 -0.16 -0.04 1.46 1.20 1xkyB1 LYS 163 HD2 -0.48 0.03 -0.10 -0.04 1.69 1.09 1xkyB1 LYS 163 HD3 -1.52 -0.05 -0.09 -0.04 1.68 -0.02 1xkyB1 LYS 163 HE2 -0.21 -0.03 -0.03 -0.04 2.99 2.68 1xkyB1 LYS 163 HE3 -0.19 0.13 -0.01 -0.04 2.99 2.87 1xkyB1 ASP 164 H 0.08 0.83 0.08 -0.55 8.40 8.83 1xkyB1 ASP 164 HA 0.12 0.12 0.98 -0.75 4.63 5.10 1xkyB1 ASP 164 HB2 0.08 0.11 -0.06 -0.04 2.71 2.80 1xkyB1 ASP 164 HB3 0.06 0.05 0.19 -0.04 2.70 2.96 1xkyB1 ALA 165 H 0.18 0.82 0.23 -0.55 8.40 9.08 1xkyB1 ALA 165 HA 0.07 -0.01 0.72 -0.75 4.34 4.35 1xkyB1 ALA 165 HB3 0.18 0.06 0.15 -0.04 1.41 1.76 1xkyB1 GLY 166 H 0.06 0.09 -0.35 -0.55 8.43 7.69 1xkyB1 GLY 166 HA2 0.03 0.11 0.48 -0.51 4.01 4.12 1xkyB1 GLY 166 HA3 0.03 0.01 0.25 -0.51 4.01 3.79 1xkyB1 GLY 167 H 0.02 0.06 -0.38 -0.55 8.43 7.58 1xkyB1 GLY 167 HA2 0.00 -0.01 0.19 -0.51 4.01 3.68 1xkyB1 GLY 167 HA3 -0.00 0.18 0.31 -0.51 4.01 3.99 1xkyB1 ASP 168 H 0.02 0.04 -0.38 -0.55 8.40 7.52 1xkyB1 ASP 168 HA 0.01 0.23 0.86 -0.75 4.63 4.98 1xkyB1 ASP 168 HB2 0.01 0.22 -0.16 -0.04 2.71 2.74 1xkyB1 ASP 168 HB3 0.02 -0.08 0.09 -0.04 2.70 2.68 1xkyB1 VAL 169 H 0.00 0.31 0.09 -0.55 8.24 8.09 1xkyB1 VAL 169 HA 0.00 0.08 0.40 -0.75 4.13 3.86 1xkyB1 VAL 169 HB -0.01 0.13 0.04 -0.04 2.12 2.24 1xkyB1 VAL 169 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 1xkyB1 VAL 169 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.84 1xkyB1 LEU 170 H 0.01 0.03 -0.29 -0.55 8.37 7.57 1xkyB1 LEU 170 HA 0.01 0.23 0.67 -0.75 4.35 4.50 1xkyB1 LEU 170 HB2 0.01 -0.04 0.02 -0.04 1.64 1.58 1xkyB1 LEU 170 HB3 0.01 0.07 0.00 -0.04 1.64 1.68 1xkyB1 LEU 170 HG 0.00 -0.06 -0.00 -0.04 1.64 1.54 1xkyB1 LEU 170 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 1xkyB1 LEU 170 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.74 1xkyB1 THR 171 H 0.01 0.08 -0.13 -0.55 8.28 7.70 1xkyB1 THR 171 HA 0.02 0.12 0.67 -0.75 4.39 4.45 1xkyB1 THR 171 HB 0.03 -0.00 0.01 -0.04 4.32 4.31 1xkyB1 THR 171 HG23 0.02 0.00 0.02 -0.04 1.22 1.22 1xkyB1 MET 172 H 0.02 0.34 -0.14 -0.55 8.47 8.15 1xkyB1 MET 172 HA 0.04 0.02 0.38 -0.75 4.52 4.21 1xkyB1 MET 172 HB2 0.01 0.11 0.10 -0.04 2.15 2.33 1xkyB1 MET 172 HB3 0.02 0.10 -0.10 -0.04 2.03 2.01 1xkyB1 MET 172 HG2 0.04 -0.02 -0.01 -0.04 2.63 2.60 1xkyB1 MET 172 HG3 0.03 0.07 0.02 -0.04 2.56 2.63 1xkyB1 MET 172 HE3 0.02 -0.03 -0.11 -0.04 2.10 1.94 1xkyB1 THR 173 H 0.01 0.36 -0.29 -0.55 8.28 7.82 1xkyB1 THR 173 HA 0.01 0.18 0.40 -0.75 4.39 4.23 1xkyB1 THR 173 HB 0.01 0.09 0.17 -0.04 4.32 4.55 1xkyB1 THR 173 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 1xkyB1 GLU 174 H 0.02 0.26 -0.34 -0.55 8.60 7.99 1xkyB1 GLU 174 HA 0.01 0.06 0.40 -0.75 4.29 4.01 1xkyB1 GLU 174 HB2 0.01 0.06 0.16 -0.04 2.09 2.27 1xkyB1 GLU 174 HB3 0.02 0.01 0.12 -0.04 1.99 2.10 1xkyB1 GLU 174 HG2 0.01 0.01 -0.08 -0.04 2.34 2.23 1xkyB1 GLU 174 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1xkyB1 ILE 175 H 0.03 0.45 -0.14 -0.55 8.25 8.05 1xkyB1 ILE 175 HA 0.03 -0.02 0.37 -0.75 4.18 3.81 1xkyB1 ILE 175 HB 0.08 0.10 0.09 -0.04 1.89 2.12 1xkyB1 ILE 175 HG12 0.05 -0.05 -0.01 -0.04 1.49 1.43 1xkyB1 ILE 175 HG13 0.04 0.06 0.04 -0.04 1.21 1.31 1xkyB1 ILE 175 HG23 0.17 0.01 -0.22 -0.04 0.93 0.85 1xkyB1 ILE 175 HD13 0.08 -0.04 -0.13 -0.04 0.88 0.74 1xkyB1 ILE 176 H 0.05 0.63 -0.11 -0.55 8.25 8.27 1xkyB1 ILE 176 HA 0.09 0.06 0.32 -0.75 4.18 3.88 1xkyB1 ILE 176 HB 0.03 0.06 0.16 -0.04 1.89 2.10 1xkyB1 ILE 176 HG12 0.02 0.04 -0.06 -0.04 1.49 1.45 1xkyB1 ILE 176 HG13 0.05 -0.09 -0.02 -0.04 1.21 1.10 1xkyB1 ILE 176 HG23 0.02 0.02 -0.06 -0.04 0.93 0.88 1xkyB1 ILE 176 HD13 0.00 -0.05 -0.37 -0.04 0.88 0.41 1xkyB1 GLU 177 H 0.03 0.45 -0.20 -0.55 8.60 8.33 1xkyB1 GLU 177 HA 0.02 0.03 0.34 -0.75 4.29 3.93 1xkyB1 GLU 177 HB2 0.01 0.00 0.11 -0.04 2.09 2.18 1xkyB1 GLU 177 HB3 0.01 0.01 0.18 -0.04 1.99 2.15 1xkyB1 GLU 177 HG2 0.01 0.01 -0.22 -0.04 2.34 2.09 1xkyB1 GLU 177 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 1xkyB1 LYS 178 H 0.01 0.48 -0.11 -0.55 8.42 8.24 1xkyB1 LYS 178 HA -0.00 0.05 0.33 -0.75 4.32 3.94 1xkyB1 LYS 178 HB2 -0.01 0.04 0.05 -0.04 1.87 1.90 1xkyB1 LYS 178 HB3 -0.02 -0.10 0.08 -0.04 1.79 1.71 1xkyB1 LYS 178 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.36 1xkyB1 LYS 178 HG3 0.00 0.07 0.03 -0.04 1.46 1.52 1xkyB1 LYS 178 HD2 -0.00 -0.07 -0.08 -0.04 1.69 1.49 1xkyB1 LYS 178 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 1xkyB1 LYS 178 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1xkyB1 LYS 178 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1xkyB1 THR 179 H 0.02 0.42 -0.30 -0.55 8.28 7.87 1xkyB1 THR 179 HA -0.07 0.06 0.87 -0.75 4.39 4.50 1xkyB1 THR 179 HB -0.12 -0.07 0.05 -0.04 4.32 4.14 1xkyB1 THR 179 HG23 -0.29 -0.04 -0.13 -0.04 1.22 0.72 1xkyB1 ALA 180 H 0.01 0.07 0.10 -0.55 8.40 8.03 1xkyB1 ALA 180 HA 0.03 0.10 0.43 -0.75 4.34 4.14 1xkyB1 ALA 180 HB3 0.04 -0.00 0.09 -0.04 1.41 1.50 1xkyB1 ASP 181 H 0.04 0.08 0.17 -0.55 8.40 8.14 1xkyB1 ASP 181 HA 0.05 0.21 0.44 -0.75 4.63 4.57 1xkyB1 ASP 181 HB2 0.02 -0.06 0.12 -0.04 2.71 2.75 1xkyB1 ASP 181 HB3 0.02 0.03 0.07 -0.04 2.70 2.77 1xkyB1 ASP 182 H 0.06 -0.00 -0.27 -0.55 8.40 7.64 1xkyB1 ASP 182 HA 0.03 0.17 0.61 -0.75 4.63 4.69 1xkyB1 ASP 182 HB2 0.03 0.05 0.16 -0.04 2.71 2.90 1xkyB1 ASP 182 HB3 0.03 -0.06 0.04 -0.04 2.70 2.66 1xkyB1 PHE 183 H 0.18 0.41 -0.58 -0.55 8.34 7.79 1xkyB1 PHE 183 HA 0.04 0.36 0.94 -0.75 4.62 5.21 1xkyB1 PHE 183 HB2 0.02 -0.01 -0.02 -0.04 3.15 3.10 1xkyB1 PHE 183 HB3 0.02 0.07 0.03 -0.04 3.06 3.13 1xkyB1 PHE 183 HD2 0.03 0.15 -0.19 -0.04 7.28 7.23 1xkyB1 PHE 183 HE2 0.02 -0.08 -0.35 -0.04 7.38 6.93 1xkyB1 PHE 183 HZ 0.01 -0.13 -0.37 -0.04 7.32 6.78 1xkyB1 ALA 184 H -0.39 0.62 0.27 -0.55 8.40 8.36 1xkyB1 ALA 184 HA -0.09 0.18 0.65 -0.75 4.34 4.32 1xkyB1 ALA 184 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.35 1xkyB1 VAL 185 H -0.09 0.29 0.20 -0.55 8.24 8.08 1xkyB1 VAL 185 HA 0.00 0.14 0.99 -0.75 4.13 4.50 1xkyB1 VAL 185 HB -0.00 0.06 0.10 -0.04 2.12 2.24 1xkyB1 VAL 185 HG13 0.04 -0.04 -0.16 -0.04 0.97 0.77 1xkyB1 VAL 185 HG23 0.15 0.03 -0.22 -0.04 0.95 0.88 1xkyB1 TYR 186 H 0.16 0.77 0.31 -0.55 8.29 8.99 1xkyB1 TYR 186 HA -0.02 0.12 0.83 -0.75 4.56 4.74 1xkyB1 TYR 186 HB2 -0.07 0.02 0.01 -0.04 3.06 2.97 1xkyB1 TYR 186 HB3 -0.06 0.00 -0.19 -0.04 2.98 2.70 1xkyB1 TYR 186 HD2 -0.04 -0.03 -0.50 -0.04 7.15 6.53 1xkyB1 TYR 186 HE2 0.05 0.12 -0.28 -0.04 6.85 6.70 1xkyB1 SER 187 H 0.02 0.61 0.29 -0.55 8.46 8.84 1xkyB1 SER 187 HA 0.04 0.10 0.78 -0.75 4.49 4.66 1xkyB1 SER 187 HB2 0.00 0.07 0.06 -0.04 3.95 4.04 1xkyB1 SER 187 HB3 0.02 0.08 0.09 -0.04 3.93 4.07 1xkyB1 GLY 188 H 0.04 0.53 0.06 -0.55 8.43 8.52 1xkyB1 GLY 188 HA2 -0.01 0.25 0.71 -0.51 4.01 4.46 1xkyB1 GLY 188 HA3 0.06 -0.04 0.01 -0.51 4.01 3.53 1xkyB1 ASP 189 H 0.02 0.13 -0.10 -0.55 8.40 7.90 1xkyB1 ASP 189 HA -0.03 0.20 0.85 -0.75 4.63 4.89 1xkyB1 ASP 189 HB2 -0.01 -0.05 0.11 -0.04 2.71 2.72 1xkyB1 ASP 189 HB3 -0.04 -0.03 0.01 -0.04 2.70 2.61 1xkyB1 ASP 190 H 0.02 0.21 0.08 -0.55 8.40 8.17 1xkyB1 ASP 190 HA 0.04 0.11 0.25 -0.75 4.63 4.27 1xkyB1 ASP 190 HB2 0.09 0.03 0.16 -0.04 2.71 2.94 1xkyB1 ASP 190 HB3 0.06 0.13 -0.03 -0.04 2.70 2.82 1xkyB1 GLY 191 H 0.00 0.08 -0.19 -0.55 8.43 7.78 1xkyB1 GLY 191 HA2 0.01 0.10 0.29 -0.51 4.01 3.89 1xkyB1 GLY 191 HA3 0.01 0.07 0.24 -0.51 4.01 3.82 1xkyB1 LEU 192 H 0.02 0.24 -0.41 -0.55 8.37 7.67 1xkyB1 LEU 192 HA 0.05 0.17 0.59 -0.75 4.35 4.40 1xkyB1 LEU 192 HB2 0.01 0.04 0.05 -0.04 1.64 1.69 1xkyB1 LEU 192 HB3 -0.00 -0.05 0.08 -0.04 1.64 1.63 1xkyB1 LEU 192 HG 0.01 -0.05 -0.08 -0.04 1.64 1.47 1xkyB1 LEU 192 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 1xkyB1 LEU 192 HD23 0.02 0.04 -0.09 -0.04 0.89 0.82 1xkyB1 THR 193 H 0.04 0.46 -0.36 -0.55 8.28 7.87 1xkyB1 THR 193 HA -0.02 0.00 0.25 -0.75 4.39 3.88 1xkyB1 THR 193 HB 0.03 -0.02 0.09 -0.04 4.32 4.38 1xkyB1 THR 193 HG23 -0.01 0.01 -0.17 -0.04 1.22 1.01 1xkyB1 LEU 194 H 0.00 0.15 -0.15 -0.55 8.37 7.83 1xkyB1 LEU 194 HA -0.30 0.10 0.33 -0.75 4.35 3.73 1xkyB1 LEU 194 HB2 -0.10 0.00 0.05 -0.04 1.64 1.54 1xkyB1 LEU 194 HB3 -0.38 0.04 0.09 -0.04 1.64 1.35 1xkyB1 LEU 194 HG -0.33 0.01 -0.24 -0.04 1.64 1.03 1xkyB1 LEU 194 HD13 -0.52 0.00 -0.04 -0.04 0.93 0.33 1xkyB1 LEU 194 HD23 -0.16 0.01 -0.12 -0.04 0.89 0.58 1xkyB1 PRO 195 HA -0.16 0.09 0.44 -0.51 4.44 4.30 1xkyB1 PRO 195 HB2 -0.06 -0.02 -0.04 -0.04 2.28 2.12 1xkyB1 PRO 195 HB3 -0.10 0.03 0.08 -0.04 2.02 2.00 1xkyB1 PRO 195 HG2 -0.03 0.01 0.08 -0.04 2.03 2.05 1xkyB1 PRO 195 HG3 -0.04 0.05 0.05 -0.04 2.03 2.06 1xkyB1 PRO 195 HD2 -0.07 -0.03 -0.16 -0.04 3.68 3.38 1xkyB1 PRO 195 HD3 -0.36 0.12 0.08 -0.04 3.65 3.45 1xkyB1 ALA 196 H -0.08 0.71 -0.26 -0.55 8.40 8.22 1xkyB1 ALA 196 HA -0.04 -0.03 0.47 -0.75 4.34 3.98 1xkyB1 ALA 196 HB3 -0.04 -0.02 0.05 -0.04 1.41 1.37 1xkyB1 MET 197 H -0.15 0.66 0.02 -0.55 8.47 8.45 1xkyB1 MET 197 HA -0.08 0.17 0.52 -0.75 4.52 4.38 1xkyB1 MET 197 HB2 -0.30 0.02 0.14 -0.04 2.15 1.97 1xkyB1 MET 197 HB3 -0.09 0.03 0.03 -0.04 2.03 1.96 1xkyB1 MET 197 HG2 -0.09 0.13 -0.21 -0.04 2.63 2.41 1xkyB1 MET 197 HG3 -0.10 0.06 0.02 -0.04 2.56 2.51 1xkyB1 MET 197 HE3 -0.00 0.04 -0.07 -0.04 2.10 2.03 1xkyB1 ALA 198 H -0.25 0.43 -0.24 -0.55 8.40 7.79 1xkyB1 ALA 198 HA 0.21 0.05 0.37 -0.75 4.34 4.21 1xkyB1 ALA 198 HB3 -0.06 0.01 0.07 -0.04 1.41 1.40 1xkyB1 VAL 199 H -0.03 0.27 -0.37 -0.55 8.24 7.56 1xkyB1 VAL 199 HA 0.02 0.15 0.80 -0.75 4.13 4.35 1xkyB1 VAL 199 HB 0.00 -0.05 0.18 -0.04 2.12 2.21 1xkyB1 VAL 199 HG13 -0.01 0.02 -0.02 -0.04 0.97 0.92 1xkyB1 VAL 199 HG23 -0.01 0.02 0.02 -0.04 0.95 0.94 1xkyB1 GLY 200 H -0.00 0.32 -0.28 -0.55 8.43 7.92 1xkyB1 GLY 200 HA2 0.01 0.06 0.21 -0.51 4.01 3.79 1xkyB1 GLY 200 HA3 0.01 0.13 0.72 -0.51 4.01 4.36 1xkyB1 ALA 201 H -0.04 0.38 0.08 -0.55 8.40 8.27 1xkyB1 ALA 201 HA -0.09 0.09 0.63 -0.75 4.34 4.22 1xkyB1 ALA 201 HB3 -0.08 -0.08 -0.17 -0.04 1.41 1.05 1xkyB1 LYS 202 H -0.32 0.45 0.31 -0.55 8.42 8.31 1xkyB1 LYS 202 HA -0.16 0.14 0.49 -0.75 4.32 4.04 1xkyB1 LYS 202 HB2 -0.25 0.04 0.09 -0.04 1.87 1.71 1xkyB1 LYS 202 HB3 -0.87 -0.08 -0.03 -0.04 1.79 0.77 1xkyB1 LYS 202 HG2 -0.20 0.08 -0.22 -0.04 1.46 1.07 1xkyB1 LYS 202 HG3 -0.11 0.00 0.03 -0.04 1.46 1.34 1xkyB1 LYS 202 HD2 -0.06 0.07 -0.02 -0.04 1.69 1.63 1xkyB1 LYS 202 HD3 -0.00 -0.05 -0.07 -0.04 1.68 1.51 1xkyB1 LYS 202 HE2 0.09 -0.08 -0.07 -0.04 2.99 2.90 1xkyB1 LYS 202 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 1xkyB1 GLY 203 H -0.42 0.11 0.01 -0.55 8.43 7.58 1xkyB1 GLY 203 HA2 -0.06 0.06 0.40 -0.51 4.01 3.90 1xkyB1 GLY 203 HA3 -0.02 0.21 0.46 -0.51 4.01 4.15 1xkyB1 ILE 204 H 0.16 0.81 0.33 -0.55 8.25 8.99 1xkyB1 ILE 204 HA 0.11 0.13 0.90 -0.75 4.18 4.56 1xkyB1 ILE 204 HB 0.04 -0.03 -0.12 -0.04 1.89 1.74 1xkyB1 ILE 204 HG12 0.04 -0.12 -0.23 -0.04 1.49 1.13 1xkyB1 ILE 204 HG13 0.04 0.01 -0.79 -0.04 1.21 0.43 1xkyB1 ILE 204 HG23 0.04 0.02 0.04 -0.04 0.93 1.00 1xkyB1 ILE 204 HD13 0.03 0.01 -0.47 -0.04 0.88 0.41 1xkyB1 VAL 205 H 0.05 0.65 0.17 -0.55 8.24 8.56 1xkyB1 VAL 205 HA -0.08 0.38 0.92 -0.75 4.13 4.59 1xkyB1 VAL 205 HB -0.14 -0.07 0.11 -0.04 2.12 1.98 1xkyB1 VAL 205 HG13 -0.21 -0.02 -0.24 -0.04 0.97 0.47 1xkyB1 VAL 205 HG23 -0.27 0.01 -0.13 -0.04 0.95 0.52 1xkyB1 SER 206 H -0.03 0.81 0.28 -0.55 8.46 8.97 1xkyB1 SER 206 HA 0.05 0.06 0.38 -0.75 4.49 4.22 1xkyB1 SER 206 HB2 0.03 0.10 -0.21 -0.04 3.95 3.82 1xkyB1 SER 206 HB3 0.00 0.15 -0.09 -0.04 3.93 3.94 1xkyB1 VAL 207 H 0.13 0.06 0.19 -0.55 8.24 8.08 1xkyB1 VAL 207 HA 0.22 0.31 0.88 -0.75 4.13 4.78 1xkyB1 VAL 207 HB 0.26 -0.05 0.14 -0.04 2.12 2.43 1xkyB1 VAL 207 HG13 -0.07 0.04 -0.04 -0.04 0.97 0.85 1xkyB1 VAL 207 HG23 0.20 0.04 -0.02 -0.04 0.95 1.13 1xkyB1 ALA 208 H 0.13 0.02 0.13 -0.55 8.40 8.13 1xkyB1 ALA 208 HA 0.08 0.17 0.36 -0.75 4.34 4.20 1xkyB1 ALA 208 HB3 0.08 0.03 0.04 -0.04 1.41 1.52 1xkyB1 SER 209 H 0.06 0.00 -0.55 -0.55 8.46 7.43 1xkyB1 SER 209 HA 0.02 0.02 0.19 -0.75 4.49 3.97 1xkyB1 SER 209 HB2 -0.04 0.15 -0.08 -0.04 3.95 3.93 1xkyB1 SER 209 HB3 -0.00 -0.02 -0.10 -0.04 3.93 3.77 1xkyB1 HIS 210 H 0.17 0.34 -0.48 -0.55 8.41 7.90 1xkyB1 HIS 210 HA 0.12 0.09 0.46 -0.75 4.63 4.55 1xkyB1 HIS 210 HB2 0.01 0.01 0.02 -0.04 3.26 3.26 1xkyB1 HIS 210 HB3 0.02 0.04 -0.05 -0.04 3.20 3.17 1xkyB1 HIS 210 HD2 0.01 0.07 -0.01 -0.04 6.97 7.00 1xkyB1 HIS 210 HE1 -0.02 0.43 -0.10 -0.04 7.75 8.01 1xkyB1 VAL 211 H 0.13 0.29 -0.22 -0.55 8.24 7.89 1xkyB1 VAL 211 HA 0.16 0.30 0.96 -0.75 4.13 4.79 1xkyB1 VAL 211 HB 0.05 0.06 0.01 -0.04 2.12 2.20 1xkyB1 VAL 211 HG13 0.04 -0.01 -0.29 -0.04 0.97 0.66 1xkyB1 VAL 211 HG23 0.04 -0.02 -0.06 -0.04 0.95 0.87 1xkyB1 ILE 212 H 0.07 0.44 0.12 -0.55 8.25 8.32 1xkyB1 ILE 212 HA 0.04 0.26 0.81 -0.75 4.18 4.53 1xkyB1 ILE 212 HB 0.03 -0.11 0.15 -0.04 1.89 1.92 1xkyB1 ILE 212 HG12 0.04 0.06 -0.04 -0.04 1.49 1.52 1xkyB1 ILE 212 HG13 0.04 -0.08 -0.18 -0.04 1.21 0.94 1xkyB1 ILE 212 HG23 0.03 0.03 -0.18 -0.04 0.93 0.78 1xkyB1 ILE 212 HD13 0.03 -0.00 -0.07 -0.04 0.88 0.79 1xkyB1 GLY 213 H 0.02 0.38 -0.12 -0.55 8.43 8.16 1xkyB1 GLY 213 HA2 -0.00 -0.13 0.36 -0.51 4.01 3.73 1xkyB1 GLY 213 HA3 -0.04 0.49 0.41 -0.51 4.01 4.36 1xkyB1 ASN 214 H -0.02 0.17 -0.14 -0.55 8.53 8.00 1xkyB1 ASN 214 HA -0.02 0.10 0.42 -0.75 4.76 4.50 1xkyB1 ASN 214 HB2 -0.01 -0.01 0.04 -0.04 2.88 2.87 1xkyB1 ASN 214 HB3 -0.01 0.01 -0.04 -0.04 2.79 2.71 1xkyB1 ASN 214 HD21 -0.06 0.12 0.05 -0.04 7.03 7.10 1xkyB1 ASN 214 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 1xkyB1 GLU 215 H 0.01 0.14 -0.26 -0.55 8.60 7.94 1xkyB1 GLU 215 HA 0.02 0.05 0.39 -0.75 4.29 3.99 1xkyB1 GLU 215 HB2 0.02 0.10 0.09 -0.04 2.09 2.26 1xkyB1 GLU 215 HB3 0.02 -0.03 0.01 -0.04 1.99 1.96 1xkyB1 GLU 215 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 1xkyB1 GLU 215 HG3 0.02 0.00 0.03 -0.04 2.34 2.35 1xkyB1 MET 216 H 0.02 0.52 -0.20 -0.55 8.47 8.26 1xkyB1 MET 216 HA 0.03 -0.01 0.51 -0.75 4.52 4.29 1xkyB1 MET 216 HB2 0.01 0.20 0.11 -0.04 2.15 2.44 1xkyB1 MET 216 HB3 0.02 -0.05 -0.04 -0.04 2.03 1.92 1xkyB1 MET 216 HG2 0.03 -0.06 -0.04 -0.04 2.63 2.52 1xkyB1 MET 216 HG3 0.03 0.19 -0.05 -0.04 2.56 2.69 1xkyB1 MET 216 HE3 0.03 -0.01 -0.08 -0.04 2.10 2.00 1xkyB1 GLN 217 H 0.01 0.58 -0.07 -0.55 8.47 8.43 1xkyB1 GLN 217 HA 0.02 0.01 0.49 -0.75 4.36 4.12 1xkyB1 GLN 217 HB2 -0.00 0.09 0.14 -0.04 2.15 2.34 1xkyB1 GLN 217 HB3 0.00 -0.03 0.03 -0.04 2.02 1.97 1xkyB1 GLN 217 HG2 -0.00 0.10 0.11 -0.04 2.40 2.57 1xkyB1 GLN 217 HG3 -0.01 -0.01 0.06 -0.04 2.39 2.39 1xkyB1 GLN 217 HE21 0.02 -0.23 0.06 -0.04 6.97 6.78 1xkyB1 GLN 217 HE22 -0.00 0.73 0.20 -0.04 7.69 8.57 1xkyB1 GLU 218 H 0.01 0.61 -0.16 -0.55 8.60 8.51 1xkyB1 GLU 218 HA 0.01 0.01 0.45 -0.75 4.29 4.01 1xkyB1 GLU 218 HB2 0.01 0.11 0.10 -0.04 2.09 2.27 1xkyB1 GLU 218 HB3 0.02 0.13 0.14 -0.04 1.99 2.25 1xkyB1 GLU 218 HG2 0.02 -0.07 -0.12 -0.04 2.34 2.14 1xkyB1 GLU 218 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1xkyB1 MET 219 H 0.03 0.53 -0.21 -0.55 8.47 8.27 1xkyB1 MET 219 HA 0.06 -0.03 0.43 -0.75 4.52 4.22 1xkyB1 MET 219 HB2 0.05 0.06 0.10 -0.04 2.15 2.32 1xkyB1 MET 219 HB3 0.05 0.16 0.16 -0.04 2.03 2.35 1xkyB1 MET 219 HG2 0.07 -0.04 -0.19 -0.04 2.63 2.42 1xkyB1 MET 219 HG3 0.09 0.07 0.10 -0.04 2.56 2.78 1xkyB1 MET 219 HE3 0.03 -0.02 -0.07 -0.04 2.10 2.00 1xkyB1 ILE 220 H 0.04 0.56 -0.11 -0.55 8.25 8.19 1xkyB1 ILE 220 HA 0.09 -0.02 0.39 -0.75 4.18 3.89 1xkyB1 ILE 220 HB 0.04 0.11 0.16 -0.04 1.89 2.16 1xkyB1 ILE 220 HG12 0.01 -0.04 -0.01 -0.04 1.49 1.40 1xkyB1 ILE 220 HG13 0.02 0.06 0.05 -0.04 1.21 1.31 1xkyB1 ILE 220 HG23 0.05 0.00 -0.08 -0.04 0.93 0.86 1xkyB1 ILE 220 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.77 1xkyB1 ALA 221 H 0.04 0.60 -0.16 -0.55 8.40 8.33 1xkyB1 ALA 221 HA 0.02 0.04 0.47 -0.75 4.34 4.12 1xkyB1 ALA 221 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 1xkyB1 ALA 222 H 0.03 0.63 -0.07 -0.55 8.40 8.44 1xkyB1 ALA 222 HA -0.04 -0.00 0.48 -0.75 4.34 4.02 1xkyB1 ALA 222 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1xkyB1 PHE 223 H 0.17 0.69 -0.11 -0.55 8.34 8.53 1xkyB1 PHE 223 HA -0.08 -0.08 0.37 -0.75 4.62 4.08 1xkyB1 PHE 223 HB2 0.04 -0.07 0.07 -0.04 3.15 3.14 1xkyB1 PHE 223 HB3 0.01 0.16 0.15 -0.04 3.06 3.33 1xkyB1 PHE 223 HD2 0.12 -0.01 -0.09 -0.04 7.28 7.27 1xkyB1 PHE 223 HE2 0.10 0.03 -0.11 -0.04 7.38 7.37 1xkyB1 PHE 223 HZ 0.07 0.05 -0.03 -0.04 7.32 7.37 1xkyB1 GLN 224 H 0.09 0.59 -0.10 -0.55 8.47 8.51 1xkyB1 GLN 224 HA -0.24 0.03 0.37 -0.75 4.36 3.77 1xkyB1 GLN 224 HB2 0.02 0.10 0.19 -0.04 2.15 2.41 1xkyB1 GLN 224 HB3 -0.03 -0.04 0.02 -0.04 2.02 1.93 1xkyB1 GLN 224 HG2 0.05 -0.02 0.05 -0.04 2.40 2.44 1xkyB1 GLN 224 HG3 0.23 -0.04 0.05 -0.04 2.39 2.59 1xkyB1 GLN 224 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 1xkyB1 GLN 224 HE22 0.10 0.03 -0.00 -0.04 7.69 7.77 1xkyB1 ALA 225 H -0.13 0.41 -0.35 -0.55 8.40 7.78 1xkyB1 ALA 225 HA -0.14 0.12 0.70 -0.75 4.34 4.27 1xkyB1 ALA 225 HB3 -0.09 -0.02 0.12 -0.04 1.41 1.37 1xkyB1 GLY 226 H -0.47 0.56 -0.45 -0.55 8.43 7.52 1xkyB1 GLY 226 HA2 -1.21 0.03 0.31 -0.51 4.01 2.64 1xkyB1 GLY 226 HA3 -0.46 0.02 0.40 -0.51 4.01 3.46 1xkyB1 GLU 227 H -0.35 0.67 -0.21 -0.55 8.60 8.16 1xkyB1 GLU 227 HA -0.18 0.08 0.72 -0.75 4.29 4.17 1xkyB1 GLU 227 HB2 -0.10 0.01 0.22 -0.04 2.09 2.19 1xkyB1 GLU 227 HB3 -0.06 -0.15 0.13 -0.04 1.99 1.87 1xkyB1 GLU 227 HG2 -0.09 -0.01 -0.02 -0.04 2.34 2.18 1xkyB1 GLU 227 HG3 -0.14 0.19 -0.17 -0.04 2.34 2.18 1xkyB1 PHE 228 H -0.14 0.38 -0.01 -0.55 8.34 8.03 1xkyB1 PHE 228 HA 0.06 0.08 0.09 -0.75 4.62 4.10 1xkyB1 PHE 228 HB2 0.01 0.01 0.08 -0.04 3.15 3.21 1xkyB1 PHE 228 HB3 0.04 -0.01 -0.01 -0.04 3.06 3.04 1xkyB1 PHE 228 HD2 0.06 -0.04 0.01 -0.04 7.28 7.27 1xkyB1 PHE 228 HE2 -0.14 0.04 0.03 -0.04 7.38 7.26 1xkyB1 PHE 228 HZ -0.15 0.05 0.03 -0.04 7.32 7.20 1xkyB1 LYS 229 H 0.12 0.15 -0.04 -0.55 8.42 8.09 1xkyB1 LYS 229 HA 0.10 0.10 0.50 -0.75 4.32 4.26 1xkyB1 LYS 229 HB2 0.06 -0.01 0.09 -0.04 1.87 1.97 1xkyB1 LYS 229 HB3 0.05 0.06 -0.05 -0.04 1.79 1.80 1xkyB1 LYS 229 HG2 0.08 -0.02 0.03 -0.04 1.46 1.50 1xkyB1 LYS 229 HG3 0.05 0.04 0.03 -0.04 1.46 1.54 1xkyB1 LYS 229 HD2 0.04 0.03 0.01 -0.04 1.69 1.73 1xkyB1 LYS 229 HD3 0.05 -0.02 0.06 -0.04 1.68 1.74 1xkyB1 LYS 229 HE2 0.04 0.02 -0.00 -0.04 2.99 3.01 1xkyB1 LYS 229 HE3 0.04 0.02 -0.00 -0.04 2.99 3.00 1xkyB1 LYS 230 H 0.04 0.12 -0.25 -0.55 8.42 7.77 1xkyB1 LYS 230 HA 0.04 0.07 0.46 -0.75 4.32 4.14 1xkyB1 LYS 230 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 1xkyB1 LYS 230 HB3 0.01 0.17 0.11 -0.04 1.79 2.04 1xkyB1 LYS 230 HG2 0.03 0.00 -0.19 -0.04 1.46 1.26 1xkyB1 LYS 230 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 1xkyB1 LYS 230 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1xkyB1 LYS 230 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1xkyB1 LYS 230 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 1xkyB1 LYS 230 HE3 0.01 0.04 -0.06 -0.04 2.99 2.94 1xkyB1 ALA 231 H 0.08 0.53 -0.09 -0.55 8.40 8.37 1xkyB1 ALA 231 HA 0.10 0.03 0.43 -0.75 4.34 4.15 1xkyB1 ALA 231 HB3 0.19 0.01 -0.02 -0.04 1.41 1.55 1xkyB1 GLN 232 H 0.14 0.65 -0.14 -0.55 8.47 8.57 1xkyB1 GLN 232 HA 0.15 -0.02 0.44 -0.75 4.36 4.18 1xkyB1 GLN 232 HB2 0.10 0.11 0.18 -0.04 2.15 2.50 1xkyB1 GLN 232 HB3 0.10 -0.04 0.02 -0.04 2.02 2.06 1xkyB1 GLN 232 HG2 0.06 -0.05 0.03 -0.04 2.40 2.40 1xkyB1 GLN 232 HG3 0.12 -0.02 0.05 -0.04 2.39 2.50 1xkyB1 GLN 232 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.84 1xkyB1 GLN 232 HE22 0.05 -0.00 -0.03 -0.04 7.69 7.67 1xkyB1 LYS 233 H 0.08 0.45 -0.24 -0.55 8.42 8.16 1xkyB1 LYS 233 HA 0.05 0.02 0.49 -0.75 4.32 4.13 1xkyB1 LYS 233 HB2 0.05 0.08 0.16 -0.04 1.87 2.12 1xkyB1 LYS 233 HB3 0.05 0.11 0.15 -0.04 1.79 2.06 1xkyB1 LYS 233 HG2 0.03 -0.01 -0.10 -0.04 1.46 1.34 1xkyB1 LYS 233 HG3 0.03 -0.03 0.06 -0.04 1.46 1.48 1xkyB1 LYS 233 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 1xkyB1 LYS 233 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 1xkyB1 LYS 233 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1xkyB1 LYS 233 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1xkyB1 LEU 234 H 0.07 0.50 -0.07 -0.55 8.37 8.32 1xkyB1 LEU 234 HA 0.04 0.06 0.55 -0.75 4.35 4.24 1xkyB1 LEU 234 HB2 0.07 0.08 0.16 -0.04 1.64 1.91 1xkyB1 LEU 234 HB3 0.05 -0.01 0.04 -0.04 1.64 1.67 1xkyB1 LEU 234 HG 0.04 0.06 0.05 -0.04 1.64 1.76 1xkyB1 LEU 234 HD13 0.04 0.00 -0.15 -0.04 0.93 0.78 1xkyB1 LEU 234 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 1xkyB1 HIS 235 H 0.16 0.70 -0.08 -0.55 8.41 8.65 1xkyB1 HIS 235 HA 0.01 -0.04 0.49 -0.75 4.63 4.33 1xkyB1 HIS 235 HB2 0.01 -0.01 0.10 -0.04 3.26 3.33 1xkyB1 HIS 235 HB3 0.03 0.12 0.23 -0.04 3.20 3.53 1xkyB1 HIS 235 HD2 0.01 0.05 -0.04 -0.04 6.97 6.95 1xkyB1 HIS 235 HE1 -0.01 0.25 0.13 -0.04 7.75 8.07 1xkyB1 GLN 236 H 0.05 0.62 -0.12 -0.55 8.47 8.48 1xkyB1 GLN 236 HA -0.19 -0.03 0.44 -0.75 4.36 3.83 1xkyB1 GLN 236 HB2 0.01 0.18 0.20 -0.04 2.15 2.50 1xkyB1 GLN 236 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.96 1xkyB1 GLN 236 HG2 0.02 -0.07 0.06 -0.04 2.40 2.36 1xkyB1 GLN 236 HG3 0.09 0.07 0.12 -0.04 2.39 2.63 1xkyB1 GLN 236 HE21 0.05 -0.03 -0.05 -0.04 6.97 6.90 1xkyB1 GLN 236 HE22 0.08 -0.04 -0.02 -0.04 7.69 7.67 1xkyB1 LEU 237 H -0.01 0.43 -0.27 -0.55 8.37 7.98 1xkyB1 LEU 237 HA -0.01 0.04 0.52 -0.75 4.35 4.14 1xkyB1 LEU 237 HB2 0.01 0.06 0.15 -0.04 1.64 1.81 1xkyB1 LEU 237 HB3 0.01 0.17 0.22 -0.04 1.64 2.00 1xkyB1 LEU 237 HG 0.01 -0.08 -0.24 -0.04 1.64 1.28 1xkyB1 LEU 237 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 1xkyB1 LEU 237 HD23 0.02 0.01 0.02 -0.04 0.89 0.89 1xkyB1 LEU 238 H -0.03 0.66 -0.03 -0.55 8.37 8.43 1xkyB1 LEU 238 HA 0.01 -0.02 0.38 -0.75 4.35 3.96 1xkyB1 LEU 238 HB2 0.02 0.07 0.08 -0.04 1.64 1.77 1xkyB1 LEU 238 HB3 -0.03 0.15 0.19 -0.04 1.64 1.92 1xkyB1 LEU 238 HG 0.02 -0.07 -0.34 -0.04 1.64 1.21 1xkyB1 LEU 238 HD13 0.04 -0.05 -0.04 -0.04 0.93 0.85 1xkyB1 LEU 238 HD23 0.06 -0.00 -0.00 -0.04 0.89 0.90 1xkyB1 VAL 239 H -0.18 0.70 -0.12 -0.55 8.24 8.09 1xkyB1 VAL 239 HA -0.06 -0.13 0.36 -0.75 4.13 3.55 1xkyB1 VAL 239 HB -0.19 0.18 0.17 -0.04 2.12 2.23 1xkyB1 VAL 239 HG13 -0.06 -0.03 -0.09 -0.04 0.97 0.76 1xkyB1 VAL 239 HG23 -0.40 0.03 0.09 -0.04 0.95 0.62 1xkyB1 ARG 240 H -0.05 0.50 -0.21 -0.55 8.46 8.15 1xkyB1 ARG 240 HA -0.01 -0.01 0.39 -0.75 4.34 3.96 1xkyB1 ARG 240 HB2 -0.02 0.14 0.17 -0.04 1.90 2.15 1xkyB1 ARG 240 HB3 -0.01 0.10 0.14 -0.04 1.80 1.98 1xkyB1 ARG 240 HG2 0.00 -0.01 -0.07 -0.04 1.67 1.55 1xkyB1 ARG 240 HG3 -0.00 -0.07 0.05 -0.04 1.67 1.61 1xkyB1 ARG 240 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1xkyB1 ARG 240 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 1xkyB1 VAL 241 H 0.00 0.67 -0.05 -0.55 8.24 8.31 1xkyB1 VAL 241 HA 0.02 0.06 0.40 -0.75 4.13 3.86 1xkyB1 VAL 241 HB 0.02 0.03 0.11 -0.04 2.12 2.24 1xkyB1 VAL 241 HG13 0.03 -0.03 -0.15 -0.04 0.97 0.77 1xkyB1 VAL 241 HG23 0.01 0.05 -0.01 -0.04 0.95 0.96 1xkyB1 THR 242 H 0.04 0.69 -0.11 -0.55 8.28 8.34 1xkyB1 THR 242 HA 0.15 -0.06 0.39 -0.75 4.39 4.11 1xkyB1 THR 242 HB 0.06 0.18 0.15 -0.04 4.32 4.66 1xkyB1 THR 242 HG23 0.17 -0.08 -0.08 -0.04 1.22 1.19 1xkyB1 ASP 243 H 0.06 0.57 -0.19 -0.55 8.40 8.29 1xkyB1 ASP 243 HA 0.13 -0.02 0.33 -0.75 4.63 4.32 1xkyB1 ASP 243 HB2 0.03 0.16 0.15 -0.04 2.71 3.01 1xkyB1 ASP 243 HB3 0.04 -0.03 -0.00 -0.04 2.70 2.66 1xkyB1 SER 244 H 0.05 0.44 -0.25 -0.55 8.46 8.15 1xkyB1 SER 244 HA 0.02 0.01 0.45 -0.75 4.49 4.22 1xkyB1 SER 244 HB2 0.00 -0.06 0.10 -0.04 3.95 3.95 1xkyB1 SER 244 HB3 0.01 0.09 0.14 -0.04 3.93 4.13 1xkyB1 LEU 245 H 0.05 0.43 -0.40 -0.55 8.37 7.90 1xkyB1 LEU 245 HA -0.14 0.02 0.46 -0.75 4.35 3.94 1xkyB1 LEU 245 HB2 -0.02 0.19 0.17 -0.04 1.64 1.93 1xkyB1 LEU 245 HB3 -0.46 -0.11 0.04 -0.04 1.64 1.07 1xkyB1 LEU 245 HG -0.17 -0.12 -0.04 -0.04 1.64 1.28 1xkyB1 LEU 245 HD13 -0.07 0.01 -0.19 -0.04 0.93 0.65 1xkyB1 LEU 245 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 1xkyB1 PHE 246 H 0.14 0.38 -0.37 -0.55 8.34 7.94 1xkyB1 PHE 246 HA -0.00 0.23 0.90 -0.75 4.62 4.99 1xkyB1 PHE 246 HB2 0.00 0.06 0.07 -0.04 3.15 3.24 1xkyB1 PHE 246 HB3 0.00 -0.03 0.16 -0.04 3.06 3.15 1xkyB1 PHE 246 HD2 0.01 0.20 0.02 -0.04 7.28 7.46 1xkyB1 PHE 246 HE2 0.02 -0.09 0.02 -0.04 7.38 7.29 1xkyB1 PHE 246 HZ 0.02 -0.08 0.02 -0.04 7.32 7.24 1xkyB1 MET 247 H 0.04 0.20 -0.11 -0.55 8.47 8.05 1xkyB1 MET 247 HA 0.06 0.08 0.60 -0.75 4.52 4.50 1xkyB1 MET 247 HB2 0.01 0.03 0.09 -0.04 2.15 2.25 1xkyB1 MET 247 HB3 0.02 -0.06 0.05 -0.04 2.03 2.00 1xkyB1 MET 247 HG2 0.04 0.17 0.08 -0.04 2.63 2.87 1xkyB1 MET 247 HG3 0.02 -0.05 0.02 -0.04 2.56 2.50 1xkyB1 MET 247 HE3 0.02 -0.01 0.05 -0.04 2.10 2.11 1xkyB1 ALA 248 H -0.01 0.10 -0.14 -0.55 8.40 7.80 1xkyB1 ALA 248 HA 0.01 0.20 0.65 -0.75 4.34 4.44 1xkyB1 ALA 248 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.36 1xkyB1 PRO 249 HA 0.04 0.03 0.42 -0.51 4.44 4.42 1xkyB1 PRO 249 HB2 -0.00 -0.02 0.06 -0.04 2.28 2.27 1xkyB1 PRO 249 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 1xkyB1 PRO 249 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 1xkyB1 PRO 249 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1xkyB1 PRO 249 HD2 -0.01 0.07 0.17 -0.04 3.68 3.88 1xkyB1 PRO 249 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 1xkyB1 SER 250 H 0.04 0.12 0.25 -0.55 8.46 8.33 1xkyB1 SER 250 HA -0.16 -0.05 0.73 -0.75 4.49 4.26 1xkyB1 SER 250 HB2 -0.37 0.11 0.21 -0.04 3.95 3.86 1xkyB1 SER 250 HB3 0.08 -0.03 0.13 -0.04 3.93 4.07 1xkyB1 PRO 251 HA -0.17 0.00 0.35 -0.51 4.44 4.12 1xkyB1 PRO 251 HB2 -0.14 -0.04 0.18 -0.04 2.28 2.24 1xkyB1 PRO 251 HB3 -0.09 0.01 0.15 -0.04 2.02 2.05 1xkyB1 PRO 251 HG2 -0.06 0.01 0.00 -0.04 2.03 1.93 1xkyB1 PRO 251 HG3 -0.05 0.22 0.10 -0.04 2.03 2.26 1xkyB1 PRO 251 HD2 -0.02 0.06 0.25 -0.04 3.68 3.93 1xkyB1 PRO 251 HD3 -0.01 0.20 0.29 -0.04 3.65 4.09 1xkyB1 THR 252 H -0.08 0.54 0.33 -0.55 8.28 8.52 1xkyB1 THR 252 HA -0.06 0.03 0.11 -0.75 4.39 3.71 1xkyB1 THR 252 HB -0.05 0.11 0.08 -0.04 4.32 4.42 1xkyB1 THR 252 HG23 -0.03 0.03 -0.05 -0.04 1.22 1.12 1xkyB1 PRO 253 HA -0.08 0.03 0.54 -0.51 4.44 4.42 1xkyB1 PRO 253 HB2 -0.19 0.08 0.14 -0.04 2.28 2.27 1xkyB1 PRO 253 HB3 -0.10 0.08 0.10 -0.04 2.02 2.06 1xkyB1 PRO 253 HG2 -0.14 0.26 -0.16 -0.04 2.03 1.95 1xkyB1 PRO 253 HG3 -0.07 -0.08 -0.04 -0.04 2.03 1.79 1xkyB1 PRO 253 HD2 -0.17 -0.00 -0.12 -0.04 3.68 3.34 1xkyB1 PRO 253 HD3 -0.09 0.23 -0.05 -0.04 3.65 3.70 1xkyB1 VAL 254 H -0.21 0.20 -0.13 -0.55 8.24 7.56 1xkyB1 VAL 254 HA -0.13 0.03 0.40 -0.75 4.13 3.67 1xkyB1 VAL 254 HB -0.22 -0.04 0.08 -0.04 2.12 1.90 1xkyB1 VAL 254 HG13 -0.30 0.02 0.05 -0.04 0.97 0.70 1xkyB1 VAL 254 HG23 -0.22 0.02 -0.01 -0.04 0.95 0.70 1xkyB1 LYS 255 H -0.16 0.54 -0.16 -0.55 8.42 8.09 1xkyB1 LYS 255 HA -0.15 0.03 0.48 -0.75 4.32 3.93 1xkyB1 LYS 255 HB2 -0.10 0.07 0.07 -0.04 1.87 1.87 1xkyB1 LYS 255 HB3 -0.09 0.12 -0.04 -0.04 1.79 1.74 1xkyB1 LYS 255 HG2 -0.16 -0.06 -0.04 -0.04 1.46 1.15 1xkyB1 LYS 255 HG3 -0.16 -0.01 -0.02 -0.04 1.46 1.23 1xkyB1 LYS 255 HD2 -0.08 -0.12 -0.21 -0.04 1.69 1.24 1xkyB1 LYS 255 HD3 -0.09 0.20 -0.23 -0.04 1.68 1.52 1xkyB1 LYS 255 HE2 -0.26 -0.04 -0.18 -0.04 2.99 2.47 1xkyB1 LYS 255 HE3 -0.22 -0.17 -0.05 -0.04 2.99 2.51 1xkyB1 THR 256 H -0.09 0.39 -0.19 -0.55 8.28 7.85 1xkyB1 THR 256 HA -0.05 0.02 0.52 -0.75 4.39 4.13 1xkyB1 THR 256 HB -0.05 0.11 0.17 -0.04 4.32 4.50 1xkyB1 THR 256 HG23 -0.03 -0.03 -0.00 -0.04 1.22 1.11 1xkyB1 ALA 257 H -0.08 0.58 -0.00 -0.55 8.40 8.35 1xkyB1 ALA 257 HA -0.04 0.02 0.44 -0.75 4.34 4.01 1xkyB1 ALA 257 HB3 -0.04 0.01 0.03 -0.04 1.41 1.36 1xkyB1 LEU 258 H -0.08 0.61 -0.15 -0.55 8.37 8.20 1xkyB1 LEU 258 HA -0.08 0.06 0.51 -0.75 4.35 4.08 1xkyB1 LEU 258 HB2 -0.10 0.09 0.19 -0.04 1.64 1.78 1xkyB1 LEU 258 HB3 -0.11 0.20 0.02 -0.04 1.64 1.71 1xkyB1 LEU 258 HG -0.06 -0.00 0.02 -0.04 1.64 1.55 1xkyB1 LEU 258 HD13 -0.08 -0.04 -0.05 -0.04 0.93 0.71 1xkyB1 LEU 258 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.81 1xkyB1 GLN 259 H -0.07 0.38 -0.21 -0.55 8.47 8.02 1xkyB1 GLN 259 HA -0.06 -0.08 0.06 -0.75 4.36 3.53 1xkyB1 GLN 259 HB2 -0.05 -0.09 0.15 -0.04 2.15 2.12 1xkyB1 GLN 259 HB3 -0.05 0.18 0.18 -0.04 2.02 2.29 1xkyB1 GLN 259 HG2 -0.03 -0.05 -0.01 -0.04 2.40 2.27 1xkyB1 GLN 259 HG3 -0.03 -0.08 0.01 -0.04 2.39 2.24 1xkyB1 GLN 259 HE21 -0.02 -0.02 -0.10 -0.04 6.97 6.79 1xkyB1 GLN 259 HE22 -0.02 -0.03 -0.10 -0.04 7.69 7.50 1xkyB1 MET 260 H -0.04 0.41 -0.28 -0.55 8.47 8.01 1xkyB1 MET 260 HA -0.03 -0.01 0.48 -0.75 4.52 4.21 1xkyB1 MET 260 HB2 -0.03 0.14 0.18 -0.04 2.15 2.40 1xkyB1 MET 260 HB3 -0.02 -0.02 -0.00 -0.04 2.03 1.95 1xkyB1 MET 260 HG2 -0.02 -0.06 0.03 -0.04 2.63 2.54 1xkyB1 MET 260 HG3 -0.03 0.10 0.02 -0.04 2.56 2.61 1xkyB1 MET 260 HE3 -0.02 -0.01 -0.03 -0.04 2.10 2.00 1xkyB1 VAL 261 H -0.05 0.39 -0.30 -0.55 8.24 7.74 1xkyB1 VAL 261 HA -0.02 0.14 0.81 -0.75 4.13 4.30 1xkyB1 VAL 261 HB -0.01 -0.04 0.20 -0.04 2.12 2.23 1xkyB1 VAL 261 HG13 0.00 0.03 0.00 -0.04 0.97 0.96 1xkyB1 VAL 261 HG23 -0.08 0.00 0.05 -0.04 0.95 0.88 1xkyB1 GLY 262 H -0.05 0.31 -0.57 -0.55 8.43 7.57 1xkyB1 GLY 262 HA2 -0.04 -0.02 0.24 -0.51 4.01 3.67 1xkyB1 GLY 262 HA3 -0.04 0.07 0.39 -0.51 4.01 3.91 1xkyB1 LEU 263 H -0.11 0.72 -0.18 -0.55 8.37 8.24 1xkyB1 LEU 263 HA -0.10 0.14 0.74 -0.75 4.35 4.37 1xkyB1 LEU 263 HB2 -0.27 0.07 0.01 -0.04 1.64 1.41 1xkyB1 LEU 263 HB3 -0.16 -0.07 -0.07 -0.04 1.64 1.30 1xkyB1 LEU 263 HG -0.33 0.08 -0.12 -0.04 1.64 1.22 1xkyB1 LEU 263 HD13 -0.58 -0.00 -0.04 -0.04 0.93 0.27 1xkyB1 LEU 263 HD23 -0.09 0.00 -0.06 -0.04 0.89 0.71 1xkyB1 ASP 264 H -0.05 0.17 -0.12 -0.55 8.40 7.86 1xkyB1 ASP 264 HA -0.05 0.06 0.62 -0.75 4.63 4.51 1xkyB1 ASP 264 HB2 -0.03 0.06 0.09 -0.04 2.71 2.78 1xkyB1 ASP 264 HB3 -0.03 -0.02 0.10 -0.04 2.70 2.71 1xkyB1 VAL 265 H -0.06 0.26 0.19 -0.55 8.24 8.07 1xkyB1 VAL 265 HA -0.07 0.12 0.75 -0.75 4.13 4.18 1xkyB1 VAL 265 HB -0.13 -0.07 0.08 -0.04 2.12 1.96 1xkyB1 VAL 265 HG13 -0.07 0.02 -0.25 -0.04 0.97 0.63 1xkyB1 VAL 265 HG23 -0.11 0.05 0.01 -0.04 0.95 0.85 1xkyB1 GLY 266 H -0.03 -0.05 -0.01 -0.55 8.43 7.79 1xkyB1 GLY 266 HA2 0.01 -0.06 0.29 -0.51 4.01 3.73 1xkyB1 GLY 266 HA3 0.04 0.31 0.51 -0.51 4.01 4.36 1xkyB1 SER 267 H 0.09 0.10 0.04 -0.55 8.46 8.14 1xkyB1 SER 267 HA 0.01 0.14 0.57 -0.75 4.49 4.45 1xkyB1 SER 267 HB2 0.02 -0.04 0.01 -0.04 3.95 3.89 1xkyB1 SER 267 HB3 0.04 0.08 0.04 -0.04 3.93 4.05 1xkyB1 VAL 268 H 0.04 0.15 0.07 -0.55 8.24 7.95 1xkyB1 VAL 268 HA 0.24 0.24 0.85 -0.75 4.13 4.71 1xkyB1 VAL 268 HB 0.05 0.07 -0.11 -0.04 2.12 2.08 1xkyB1 VAL 268 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.69 1xkyB1 VAL 268 HG23 0.01 0.02 -0.44 -0.04 0.95 0.50 1xkyB1 ARG 269 H 0.11 0.14 0.10 -0.55 8.46 8.26 1xkyB1 ARG 269 HA -0.07 0.11 0.81 -0.75 4.34 4.44 1xkyB1 ARG 269 HB2 -0.03 -0.03 0.07 -0.04 1.90 1.87 1xkyB1 ARG 269 HB3 -0.09 0.08 0.07 -0.04 1.80 1.82 1xkyB1 ARG 269 HG2 -0.34 0.01 -0.02 -0.04 1.67 1.28 1xkyB1 ARG 269 HG3 -0.39 -0.05 -0.06 -0.04 1.67 1.12 1xkyB1 ARG 269 HD2 -0.18 -0.03 -0.07 -0.04 3.22 2.91 1xkyB1 ARG 269 HD3 -0.22 0.04 0.04 -0.04 3.22 3.03 1xkyB1 LEU 270 H -0.04 0.09 0.17 -0.55 8.37 8.04 1xkyB1 LEU 270 HA -0.02 0.12 0.51 -0.75 4.35 4.20 1xkyB1 LEU 270 HB2 -0.03 -0.02 0.14 -0.04 1.64 1.68 1xkyB1 LEU 270 HB3 -0.02 -0.00 0.01 -0.04 1.64 1.58 1xkyB1 LEU 270 HG -0.03 0.04 0.09 -0.04 1.64 1.70 1xkyB1 LEU 270 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.88 1xkyB1 LEU 270 HD23 -0.02 0.03 -0.10 -0.04 0.89 0.75 1xkyB1 PRO 271 HA -0.02 0.03 0.24 -0.51 4.44 4.18 1xkyB1 PRO 271 HB2 -0.02 0.01 0.11 -0.04 2.28 2.34 1xkyB1 PRO 271 HB3 -0.02 0.01 0.06 -0.04 2.02 2.02 1xkyB1 PRO 271 HG2 -0.03 0.03 -0.01 -0.04 2.03 1.98 1xkyB1 PRO 271 HG3 -0.03 0.01 0.06 -0.04 2.03 2.02 1xkyB1 PRO 271 HD2 -0.02 0.08 0.12 -0.04 3.68 3.81 1xkyB1 PRO 271 HD3 -0.03 0.13 0.35 -0.04 3.65 4.06 1xkyB1 LEU 272 H -0.01 0.50 0.31 -0.55 8.37 8.62 1xkyB1 LEU 272 HA -0.01 0.09 0.74 -0.75 4.35 4.41 1xkyB1 LEU 272 HB2 0.01 0.14 -0.04 -0.04 1.64 1.70 1xkyB1 LEU 272 HB3 -0.00 -0.02 -0.05 -0.04 1.64 1.53 1xkyB1 LEU 272 HG -0.00 -0.00 -0.01 -0.04 1.64 1.59 1xkyB1 LEU 272 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.83 1xkyB1 LEU 272 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.76 1xkyB1 LEU 273 H -0.01 0.19 0.13 -0.55 8.37 8.13 1xkyB1 LEU 273 HA -0.01 0.22 0.84 -0.75 4.35 4.65 1xkyB1 LEU 273 HB2 -0.01 -0.05 0.00 -0.04 1.64 1.55 1xkyB1 LEU 273 HB3 -0.01 0.09 0.02 -0.04 1.64 1.69 1xkyB1 LEU 273 HG -0.01 0.04 -0.37 -0.04 1.64 1.26 1xkyB1 LEU 273 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1xkyB1 LEU 273 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 1xkyB1 PRO 274 HA -0.01 0.01 0.53 -0.51 4.44 4.46 1xkyB1 PRO 274 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.24 1xkyB1 PRO 274 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1xkyB1 PRO 274 HG2 -0.01 0.04 0.07 -0.04 2.03 2.08 1xkyB1 PRO 274 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 1xkyB1 PRO 274 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 1xkyB1 PRO 274 HD3 -0.01 0.20 0.16 -0.04 3.65 3.96 1xkyB1 LEU 275 H -0.02 0.09 0.11 -0.55 8.37 8.00 1xkyB1 LEU 275 HA -0.02 0.04 0.51 -0.75 4.35 4.12 1xkyB1 LEU 275 HB2 -0.02 -0.00 0.09 -0.04 1.64 1.67 1xkyB1 LEU 275 HB3 -0.02 0.06 -0.07 -0.04 1.64 1.58 1xkyB1 LEU 275 HG -0.02 -0.05 -0.04 -0.04 1.64 1.49 1xkyB1 LEU 275 HD13 -0.04 0.03 -0.15 -0.04 0.93 0.73 1xkyB1 LEU 275 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.70 1xkyB1 THR 276 H -0.01 0.08 0.15 -0.55 8.28 7.95 1xkyB1 THR 276 HA -0.01 0.21 0.62 -0.75 4.39 4.46 1xkyB1 THR 276 HB -0.01 -0.05 0.18 -0.04 4.32 4.40 1xkyB1 THR 276 HG23 -0.01 0.06 0.08 -0.04 1.22 1.31 1xkyB1 GLU 277 H -0.01 0.19 0.14 -0.55 8.60 8.38 1xkyB1 GLU 277 HA -0.01 0.15 0.45 -0.75 4.29 4.13 1xkyB1 GLU 277 HB2 -0.01 0.08 0.12 -0.04 2.09 2.24 1xkyB1 GLU 277 HB3 -0.01 -0.04 0.15 -0.04 1.99 2.05 1xkyB1 GLU 277 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.33 1xkyB1 GLU 277 HG3 -0.01 -0.01 -0.19 -0.04 2.34 2.10 1xkyB1 GLU 278 H -0.01 0.11 -0.05 -0.55 8.60 8.11 1xkyB1 GLU 278 HA -0.00 0.11 0.42 -0.75 4.29 4.06 1xkyB1 GLU 278 HB2 -0.00 -0.06 0.07 -0.04 2.09 2.05 1xkyB1 GLU 278 HB3 -0.00 0.08 -0.06 -0.04 1.99 1.96 1xkyB1 GLU 278 HG2 -0.00 0.04 0.05 -0.04 2.34 2.38 1xkyB1 GLU 278 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.32 1xkyB1 GLU 279 H -0.01 0.01 -0.40 -0.55 8.60 7.66 1xkyB1 GLU 279 HA -0.01 0.09 0.41 -0.75 4.29 4.03 1xkyB1 GLU 279 HB2 -0.01 0.02 0.11 -0.04 2.09 2.16 1xkyB1 GLU 279 HB3 -0.01 0.05 -0.00 -0.04 1.99 1.98 1xkyB1 GLU 279 HG2 -0.01 0.09 -0.00 -0.04 2.34 2.38 1xkyB1 GLU 279 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.23 1xkyB1 ARG 280 H -0.01 0.52 -0.19 -0.55 8.46 8.23 1xkyB1 ARG 280 HA -0.02 0.03 0.43 -0.75 4.34 4.02 1xkyB1 ARG 280 HB2 -0.02 0.07 0.03 -0.04 1.90 1.94 1xkyB1 ARG 280 HB3 -0.01 0.06 0.09 -0.04 1.80 1.90 1xkyB1 ARG 280 HG2 -0.02 -0.02 -0.04 -0.04 1.67 1.55 1xkyB1 ARG 280 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 1xkyB1 ARG 280 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.15 1xkyB1 ARG 280 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.12 1xkyB1 VAL 281 H -0.01 0.51 -0.14 -0.55 8.24 8.05 1xkyB1 VAL 281 HA -0.01 0.04 0.44 -0.75 4.13 3.84 1xkyB1 VAL 281 HB -0.01 0.08 0.15 -0.04 2.12 2.31 1xkyB1 VAL 281 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 1xkyB1 VAL 281 HG23 -0.01 0.03 0.02 -0.04 0.95 0.95 1xkyB1 THR 282 H -0.01 0.47 -0.12 -0.55 8.28 8.08 1xkyB1 THR 282 HA -0.00 0.01 0.43 -0.75 4.39 4.08 1xkyB1 THR 282 HB -0.01 0.11 0.18 -0.04 4.32 4.56 1xkyB1 THR 282 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.11 1xkyB1 LEU 283 H -0.01 0.49 -0.15 -0.55 8.37 8.15 1xkyB1 LEU 283 HA -0.01 0.02 0.38 -0.75 4.35 3.98 1xkyB1 LEU 283 HB2 -0.02 0.02 0.12 -0.04 1.64 1.72 1xkyB1 LEU 283 HB3 -0.02 0.07 0.15 -0.04 1.64 1.79 1xkyB1 LEU 283 HG -0.03 0.00 -0.27 -0.04 1.64 1.31 1xkyB1 LEU 283 HD13 -0.03 0.02 -0.07 -0.04 0.93 0.81 1xkyB1 LEU 283 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 1xkyB1 GLN 284 H -0.01 0.62 -0.09 -0.55 8.47 8.44 1xkyB1 GLN 284 HA -0.01 0.00 0.38 -0.75 4.36 3.98 1xkyB1 GLN 284 HB2 -0.01 0.06 0.13 -0.04 2.15 2.29 1xkyB1 GLN 284 HB3 -0.01 0.07 0.15 -0.04 2.02 2.19 1xkyB1 GLN 284 HG2 -0.01 -0.01 -0.18 -0.04 2.40 2.17 1xkyB1 GLN 284 HG3 -0.01 -0.00 0.04 -0.04 2.39 2.38 1xkyB1 GLN 284 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1xkyB1 GLN 284 HE22 -0.01 0.04 -0.00 -0.04 7.69 7.67 1xkyB1 SER 285 H -0.00 0.49 -0.24 -0.55 8.46 8.16 1xkyB1 SER 285 HA -0.00 0.01 0.42 -0.75 4.49 4.17 1xkyB1 SER 285 HB2 -0.00 0.16 0.14 -0.04 3.95 4.21 1xkyB1 SER 285 HB3 -0.00 -0.05 0.01 -0.04 3.93 3.84 1xkyB1 VAL 286 H -0.00 0.38 -0.14 -0.55 8.24 7.93 1xkyB1 VAL 286 HA 0.00 0.02 0.41 -0.75 4.13 3.81 1xkyB1 VAL 286 HB -0.00 0.12 0.17 -0.04 2.12 2.36 1xkyB1 VAL 286 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.79 1xkyB1 VAL 286 HG23 0.00 0.02 0.06 -0.04 0.95 0.99 1xkyB1 MET 287 H -0.00 0.55 -0.07 -0.55 8.47 8.39 1xkyB1 MET 287 HA 0.00 -0.01 0.35 -0.75 4.52 4.11 1xkyB1 MET 287 HB2 -0.01 0.07 0.13 -0.04 2.15 2.30 1xkyB1 MET 287 HB3 -0.00 0.01 -0.01 -0.04 2.03 1.99 1xkyB1 MET 287 HG2 -0.01 0.15 -0.00 -0.04 2.63 2.72 1xkyB1 MET 287 HG3 -0.02 -0.06 -0.03 -0.04 2.56 2.41 1xkyB1 MET 287 HE3 0.00 0.02 -0.03 -0.04 2.10 2.05 1xkyB1 GLN 288 H -0.00 0.56 -0.12 -0.55 8.47 8.37 1xkyB1 GLN 288 HA 0.00 0.10 0.57 -0.75 4.36 4.28 1xkyB1 GLN 288 HB2 0.00 -0.06 0.12 -0.04 2.15 2.17 1xkyB1 GLN 288 HB3 -0.00 -0.03 0.09 -0.04 2.02 2.04 1xkyB1 GLN 288 HG2 -0.00 0.18 0.16 -0.04 2.40 2.70 1xkyB1 GLN 288 HG3 0.00 -0.05 -0.08 -0.04 2.39 2.21 1xkyB1 GLN 288 HE21 -0.00 -0.07 -0.06 -0.04 6.97 6.80 1xkyB1 GLN 288 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 1xkyB1 SER 289 H 0.00 0.31 -0.46 -0.55 8.46 7.77 1xkyB1 SER 289 HA 0.00 0.05 0.59 -0.75 4.49 4.38 1xkyB1 SER 289 HB2 0.00 -0.13 0.11 -0.04 3.95 3.89 1xkyB1 SER 289 HB3 0.00 0.13 0.12 -0.04 3.93 4.14 1xkyB1 ILE 290 H 0.01 0.31 -0.37 -0.55 8.25 7.65 1xkyB1 ILE 290 HA 0.01 0.01 0.44 -0.75 4.18 3.89 1xkyB1 ILE 290 HB 0.01 0.10 0.09 -0.04 1.89 2.06 1xkyB1 ILE 290 HG12 0.01 -0.10 -0.01 -0.04 1.49 1.35 1xkyB1 ILE 290 HG13 0.01 0.19 0.09 -0.04 1.21 1.45 1xkyB1 ILE 290 HG23 0.02 -0.03 -0.18 -0.04 0.93 0.70 1xkyB1 ILE 290 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84 1xkyB1 PRO 291 HA 0.01 0.04 0.61 -0.51 4.44 4.59 1xkyB1 PRO 291 HB2 0.01 -0.04 0.10 -0.04 2.28 2.31 1xkyB1 PRO 291 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 1xkyB1 PRO 291 HG2 0.01 -0.04 0.10 -0.04 2.03 2.07 1xkyB1 PRO 291 HG3 0.01 0.09 0.11 -0.04 2.03 2.19 1xkyB1 PRO 291 HD2 0.01 -0.01 0.22 -0.04 3.68 3.86 1xkyB1 PRO 291 HD3 0.01 0.32 0.35 -0.04 3.65 4.29 1xkyB1 ARG 292 H 0.01 0.19 0.09 -0.55 8.46 8.20 1xkyB1 ARG 292 HA 0.01 0.18 0.66 -0.75 4.34 4.44 1xkyB1 ARG 292 HB2 0.01 0.04 0.05 -0.04 1.90 1.97 1xkyB1 ARG 292 HB3 0.02 -0.02 0.04 -0.04 1.80 1.80 1xkyB1 ARG 292 HG2 0.02 -0.03 -0.20 -0.04 1.67 1.43 1xkyB1 ARG 292 HG3 0.02 0.14 -0.52 -0.04 1.67 1.26 1xkyB1 ARG 292 HD2 0.02 0.02 -0.01 -0.04 3.22 3.20 1xkyB1 ARG 292 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16