============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 5 1.040 18.906 65.454 24.421 -99.200 -91.000 TRP6 5 1.020 18.938 64.429 26.553 -99.200 -91.000 TYR 24 0.840 11.183 56.738 13.833 -99.200 -91.000 PHE 34 1.000 20.451 46.395 31.204 -99.200 -91.000 PHE 54 1.000 22.320 62.219 22.911 -99.200 -91.000 PHE 71 1.000 24.046 64.009 39.520 -99.200 -91.000 TYR 81 0.840 20.082 49.227 34.614 -99.200 -91.000 TRP 94 1.040 35.431 56.743 23.607 -99.200 -91.000 TRP6 94 1.020 33.610 57.856 22.597 -99.200 -91.000 HIS 101 0.900 37.960 60.584 33.272 -99.200 -91.000 HIS 118 0.900 25.109 71.765 27.453 -99.200 -91.000 PHE 142 1.000 36.564 50.293 -1.153 -99.200 -91.000 TYR 162 0.840 27.418 61.719 6.596 -99.200 -91.000 PHE 169 1.000 30.345 50.072 0.300 -99.200 -91.000 TYR 170 0.840 24.873 55.628 2.715 -99.200 -91.000 HIS 180 0.900 26.592 44.329 -7.742 -99.200 -91.000 TYR 182 0.840 28.018 40.646 -5.033 -99.200 -91.000 TRP 198 1.040 15.061 49.902 5.271 -99.200 -91.000 TRP6 198 1.020 16.036 51.334 6.885 -99.200 -91.000 HIS 217 0.900 29.450 29.522 -6.130 -99.200 -91.000 TYR 247 0.840 39.429 33.754 12.760 -99.200 -91.000 PHE 256 1.000 38.248 32.613 -2.954 -99.200 -91.000 PHE 260 1.000 38.422 41.413 6.775 -99.200 -91.000 PHE 261 1.000 41.286 47.656 2.280 -99.200 -91.000 PHE 269 1.000 41.750 51.999 16.724 -99.200 -91.000 PHE 305 1.000 30.129 28.866 20.720 -99.200 -91.000 PHE 309 1.000 29.807 41.460 19.172 -99.200 -91.000 HIS 314 0.900 49.011 41.898 13.728 -99.200 -91.000 TYR 331 0.840 47.253 47.054 10.528 -99.200 -91.000 PHE 339 1.000 43.698 55.616 19.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrfB1 ARG 9 HA 0.10 -0.09 0.19 -0.75 4.34 3.79 2yrfB1 ARG 9 HB2 0.05 -0.01 0.02 -0.04 1.90 1.92 2yrfB1 ARG 9 HB3 0.06 -0.01 -0.11 -0.04 1.80 1.70 2yrfB1 ARG 9 HG2 0.11 -0.04 -0.22 -0.04 1.67 1.47 2yrfB1 ARG 9 HG3 0.08 0.07 0.09 -0.04 1.67 1.87 2yrfB1 ARG 9 HD2 0.07 -0.02 -0.07 -0.04 3.22 3.16 2yrfB1 ARG 9 HD3 0.10 0.13 -0.20 -0.04 3.22 3.21 2yrfB1 SER 10 H 0.11 0.15 0.10 -0.55 8.46 8.27 2yrfB1 SER 10 HA 0.14 -0.00 0.42 -0.75 4.49 4.29 2yrfB1 SER 10 HB2 0.12 -0.14 0.19 -0.04 3.95 4.08 2yrfB1 SER 10 HB3 0.11 0.06 0.13 -0.04 3.93 4.19 2yrfB1 VAL 11 H 0.14 0.17 0.04 -0.55 8.24 8.03 2yrfB1 VAL 11 HA 0.13 0.21 0.92 -0.75 4.13 4.63 2yrfB1 VAL 11 HB 0.20 -0.07 0.05 -0.04 2.12 2.26 2yrfB1 VAL 11 HG13 0.28 -0.03 -0.30 -0.04 0.97 0.88 2yrfB1 VAL 11 HG23 0.14 0.02 -0.18 -0.04 0.95 0.89 2yrfB1 GLU 12 H 0.07 0.61 0.14 -0.55 8.60 8.87 2yrfB1 GLU 12 HA 0.04 0.20 1.26 -0.75 4.29 5.04 2yrfB1 GLU 12 HB2 0.02 0.12 -0.05 -0.04 2.09 2.14 2yrfB1 GLU 12 HB3 -0.03 -0.09 0.10 -0.04 1.99 1.92 2yrfB1 GLU 12 HG2 -0.03 -0.03 -0.13 -0.04 2.34 2.11 2yrfB1 GLU 12 HG3 0.02 0.00 0.02 -0.04 2.34 2.33 2yrfB1 TRP 13 H -0.06 0.19 0.16 -0.55 7.97 7.71 2yrfB1 TRP 13 HA -0.36 0.05 0.76 -0.75 4.62 4.32 2yrfB1 TRP 13 HB2 -1.95 -0.05 0.06 -0.04 3.23 1.25 2yrfB1 TRP 13 HB3 -0.82 -0.05 0.18 -0.04 3.23 2.51 2yrfB1 TRP 13 HD1 -0.10 -0.11 -0.18 -0.04 7.22 6.79 2yrfB1 TRP 13 HE1 0.01 -0.12 -0.21 -0.04 10.20 9.84 2yrfB1 TRP 13 HE3 -0.21 -0.12 -0.09 -0.04 7.59 7.13 2yrfB1 TRP 13 HZ2 0.06 -0.02 0.01 -0.04 7.44 7.45 2yrfB1 TRP 13 HZ3 0.10 0.03 -0.15 -0.04 7.13 7.07 2yrfB1 TRP 13 HH2 0.08 0.06 -0.19 -0.04 7.19 7.10 2yrfB1 LYS 14 H -0.68 0.64 0.45 -0.55 8.42 8.28 2yrfB1 LYS 14 HA -0.33 0.13 0.71 -0.75 4.32 4.07 2yrfB1 LYS 14 HB2 -0.46 -0.33 0.12 -0.04 1.87 1.16 2yrfB1 LYS 14 HB3 -0.27 -0.04 0.17 -0.04 1.79 1.61 2yrfB1 LYS 14 HG2 -0.27 0.24 0.06 -0.04 1.46 1.45 2yrfB1 LYS 14 HG3 -0.20 -0.08 -0.07 -0.04 1.46 1.07 2yrfB1 LYS 14 HD2 -0.13 -0.01 -0.08 -0.04 1.69 1.43 2yrfB1 LYS 14 HD3 -0.15 -0.03 -0.01 -0.04 1.68 1.45 2yrfB1 LYS 14 HE2 -0.11 0.04 -0.27 -0.04 2.99 2.61 2yrfB1 LYS 14 HE3 -0.15 0.08 -0.39 -0.04 2.99 2.49 2yrfB1 GLU 15 H -0.36 0.14 0.14 -0.55 8.60 7.97 2yrfB1 GLU 15 HA -0.62 0.23 0.63 -0.75 4.29 3.77 2yrfB1 GLU 15 HB2 -0.07 -0.02 0.07 -0.04 2.09 2.03 2yrfB1 GLU 15 HB3 0.08 0.04 0.14 -0.04 1.99 2.21 2yrfB1 GLU 15 HG2 0.14 -0.02 -0.15 -0.04 2.34 2.28 2yrfB1 GLU 15 HG3 0.09 0.00 0.00 -0.04 2.34 2.39 2yrfB1 THR 16 H -0.50 -0.05 -0.13 -0.55 8.28 7.06 2yrfB1 THR 16 HA -0.20 0.23 0.65 -0.75 4.39 4.32 2yrfB1 THR 16 HB -0.12 -0.00 0.06 -0.04 4.32 4.22 2yrfB1 THR 16 HG23 -0.04 0.03 0.11 -0.04 1.22 1.27 2yrfB1 ALA 17 H -0.62 0.11 -0.10 -0.55 8.40 7.24 2yrfB1 ALA 17 HA -0.16 0.27 0.61 -0.75 4.34 4.30 2yrfB1 ALA 17 HB3 -0.14 0.03 -0.15 -0.04 1.41 1.10 2yrfB1 ILE 18 H -0.07 0.57 0.26 -0.55 8.25 8.46 2yrfB1 ILE 18 HA -0.13 0.23 0.98 -0.75 4.18 4.51 2yrfB1 ILE 18 HB 0.06 -0.09 0.09 -0.04 1.89 1.90 2yrfB1 ILE 18 HG12 0.21 0.03 -0.16 -0.04 1.49 1.54 2yrfB1 ILE 18 HG13 0.02 -0.05 -0.28 -0.04 1.21 0.85 2yrfB1 ILE 18 HG23 0.10 -0.00 -0.25 -0.04 0.93 0.73 2yrfB1 ILE 18 HD13 0.27 0.00 -0.24 -0.04 0.88 0.87 2yrfB1 THR 19 H -0.04 0.90 0.34 -0.55 8.28 8.92 2yrfB1 THR 19 HA 0.02 0.44 1.18 -0.75 4.39 5.28 2yrfB1 THR 19 HB -0.03 -0.02 0.22 -0.04 4.32 4.45 2yrfB1 THR 19 HG23 0.02 0.00 -0.20 -0.04 1.22 0.99 2yrfB1 ILE 20 H 0.08 0.35 0.30 -0.55 8.25 8.44 2yrfB1 ILE 20 HA 0.13 0.33 1.10 -0.75 4.18 4.99 2yrfB1 ILE 20 HB 0.07 0.15 0.07 -0.04 1.89 2.15 2yrfB1 ILE 20 HG12 0.06 -0.06 0.01 -0.04 1.49 1.46 2yrfB1 ILE 20 HG13 0.04 -0.02 -0.39 -0.04 1.21 0.80 2yrfB1 ILE 20 HG23 0.09 -0.02 -0.14 -0.04 0.93 0.82 2yrfB1 ILE 20 HD13 0.03 0.02 -0.21 -0.04 0.88 0.68 2yrfB1 LEU 21 H 0.11 0.41 0.32 -0.55 8.37 8.66 2yrfB1 LEU 21 HA -0.31 0.09 0.64 -0.75 4.35 4.01 2yrfB1 LEU 21 HB2 0.06 0.12 0.07 -0.04 1.64 1.85 2yrfB1 LEU 21 HB3 0.02 -0.01 0.21 -0.04 1.64 1.82 2yrfB1 LEU 21 HG -0.21 0.00 -0.41 -0.04 1.64 0.98 2yrfB1 LEU 21 HD13 -0.54 0.03 -0.09 -0.04 0.93 0.29 2yrfB1 LEU 21 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.77 2yrfB1 ASN 22 H -0.21 0.77 0.35 -0.55 8.53 8.88 2yrfB1 ASN 22 HA -0.06 0.09 0.66 -0.75 4.76 4.70 2yrfB1 ASN 22 HB2 -0.08 0.04 0.02 -0.04 2.88 2.82 2yrfB1 ASN 22 HB3 -0.13 -0.05 0.23 -0.04 2.79 2.80 2yrfB1 ASN 22 HD21 -0.04 0.02 -0.05 -0.04 7.03 6.92 2yrfB1 ASN 22 HD22 -0.05 0.02 -0.05 -0.04 7.74 7.62 2yrfB1 GLN 23 H -0.07 0.84 0.42 -0.55 8.47 9.12 2yrfB1 GLN 23 HA -0.18 0.05 0.50 -0.75 4.36 3.97 2yrfB1 GLN 23 HB2 -0.05 0.13 -0.09 -0.04 2.15 2.10 2yrfB1 GLN 23 HB3 -0.07 -0.10 0.03 -0.04 2.02 1.84 2yrfB1 GLN 23 HG2 -0.06 -0.07 0.01 -0.04 2.40 2.24 2yrfB1 GLN 23 HG3 -0.03 0.33 0.16 -0.04 2.39 2.82 2yrfB1 GLN 23 HE21 0.05 0.12 0.15 -0.04 6.97 7.24 2yrfB1 GLN 23 HE22 0.03 0.15 0.19 -0.04 7.69 8.01 2yrfB1 GLN 24 H -0.08 0.03 -0.17 -0.55 8.47 7.70 2yrfB1 GLN 24 HA -0.08 0.17 0.63 -0.75 4.36 4.33 2yrfB1 GLN 24 HB2 -0.05 -0.01 0.09 -0.04 2.15 2.13 2yrfB1 GLN 24 HB3 -0.05 0.15 0.00 -0.04 2.02 2.08 2yrfB1 GLN 24 HG2 -0.06 -0.13 -0.01 -0.04 2.40 2.16 2yrfB1 GLN 24 HG3 -0.05 0.01 -0.21 -0.04 2.39 2.10 2yrfB1 GLN 24 HE21 -0.02 -0.03 -0.05 -0.04 6.97 6.84 2yrfB1 GLN 24 HE22 -0.03 -0.02 -0.07 -0.04 7.69 7.53 2yrfB1 LYS 25 H -0.13 0.18 -0.42 -0.55 8.42 7.49 2yrfB1 LYS 25 HA -0.10 0.08 0.54 -0.75 4.32 4.08 2yrfB1 LYS 25 HB2 -0.16 0.31 0.12 -0.04 1.87 2.10 2yrfB1 LYS 25 HB3 -0.13 -0.11 -0.07 -0.04 1.79 1.44 2yrfB1 LYS 25 HG2 -0.08 -0.07 -0.09 -0.04 1.46 1.17 2yrfB1 LYS 25 HG3 -0.09 -0.05 -0.00 -0.04 1.46 1.27 2yrfB1 LYS 25 HD2 -0.07 -0.04 -0.04 -0.04 1.69 1.51 2yrfB1 LYS 25 HD3 -0.06 0.07 -0.03 -0.04 1.68 1.61 2yrfB1 LYS 25 HE2 -0.04 -0.00 -0.06 -0.04 2.99 2.85 2yrfB1 LYS 25 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 2yrfB1 LEU 26 H -0.26 0.07 -0.16 -0.55 8.37 7.48 2yrfB1 LEU 26 HA -0.38 -0.02 0.34 -0.75 4.35 3.53 2yrfB1 LEU 26 HB2 -0.40 0.06 0.02 -0.04 1.64 1.28 2yrfB1 LEU 26 HB3 -0.69 0.08 0.09 -0.04 1.64 1.07 2yrfB1 LEU 26 HG -0.54 0.03 0.10 -0.04 1.64 1.19 2yrfB1 LEU 26 HD13 -1.14 -0.03 0.02 -0.04 0.93 -0.25 2yrfB1 LEU 26 HD23 -1.18 0.03 -0.02 -0.04 0.89 -0.32 2yrfB1 PRO 27 HA -0.60 0.06 0.42 -0.51 4.44 3.81 2yrfB1 PRO 27 HB2 -0.01 0.01 0.03 -0.04 2.28 2.26 2yrfB1 PRO 27 HB3 -0.11 0.16 0.16 -0.04 2.02 2.19 2yrfB1 PRO 27 HG2 -0.05 -0.01 0.09 -0.04 2.03 2.02 2yrfB1 PRO 27 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 2yrfB1 PRO 27 HD2 -0.08 0.09 0.44 -0.04 3.68 4.09 2yrfB1 PRO 27 HD3 -0.10 0.02 0.06 -0.04 3.65 3.59 2yrfB1 ASP 28 H -0.10 0.23 0.03 -0.55 8.40 8.01 2yrfB1 ASP 28 HA -0.03 0.10 0.43 -0.75 4.63 4.38 2yrfB1 ASP 28 HB2 -0.03 -0.03 0.09 -0.04 2.71 2.70 2yrfB1 ASP 28 HB3 -0.02 -0.03 0.10 -0.04 2.70 2.70 2yrfB1 GLU 29 H -0.16 0.25 -0.43 -0.55 8.60 7.70 2yrfB1 GLU 29 HA -0.06 0.19 0.91 -0.75 4.29 4.58 2yrfB1 GLU 29 HB2 -0.10 0.13 -0.08 -0.04 2.09 2.00 2yrfB1 GLU 29 HB3 -0.09 -0.11 -0.13 -0.04 1.99 1.62 2yrfB1 GLU 29 HG2 -0.04 0.02 0.01 -0.04 2.34 2.29 2yrfB1 GLU 29 HG3 -0.05 0.02 -0.32 -0.04 2.34 1.95 2yrfB1 THR 30 H -0.06 0.19 -0.04 -0.55 8.28 7.82 2yrfB1 THR 30 HA -0.25 0.23 0.89 -0.75 4.39 4.51 2yrfB1 THR 30 HB 0.02 -0.02 0.19 -0.04 4.32 4.46 2yrfB1 THR 30 HG23 -0.10 0.00 -0.04 -0.04 1.22 1.05 2yrfB1 GLU 31 H -0.21 0.19 -0.06 -0.55 8.60 7.98 2yrfB1 GLU 31 HA -0.06 0.18 0.89 -0.75 4.29 4.55 2yrfB1 GLU 31 HB2 -0.02 0.04 0.10 -0.04 2.09 2.17 2yrfB1 GLU 31 HB3 -0.06 -0.02 0.01 -0.04 1.99 1.88 2yrfB1 GLU 31 HG2 -0.10 -0.00 0.02 -0.04 2.34 2.22 2yrfB1 GLU 31 HG3 -0.11 -0.06 -0.25 -0.04 2.34 1.88 2yrfB1 TYR 32 H 0.14 0.15 0.19 -0.55 8.29 8.23 2yrfB1 TYR 32 HA -0.00 0.24 1.07 -0.75 4.56 5.11 2yrfB1 TYR 32 HB2 -0.00 -0.06 0.01 -0.04 3.06 2.97 2yrfB1 TYR 32 HB3 0.00 0.04 -0.05 -0.04 2.98 2.93 2yrfB1 TYR 32 HD2 0.01 -0.01 -0.21 -0.04 7.15 6.90 2yrfB1 TYR 32 HE2 0.04 0.11 -0.07 -0.04 6.85 6.90 2yrfB1 LEU 33 H 0.13 0.73 0.35 -0.55 8.37 9.03 2yrfB1 LEU 33 HA 0.05 0.17 0.99 -0.75 4.35 4.81 2yrfB1 LEU 33 HB2 0.04 0.02 0.03 -0.04 1.64 1.69 2yrfB1 LEU 33 HB3 0.03 -0.04 -0.07 -0.04 1.64 1.52 2yrfB1 LEU 33 HG 0.01 -0.04 -0.09 -0.04 1.64 1.49 2yrfB1 LEU 33 HD13 0.02 0.04 0.03 -0.04 0.93 0.98 2yrfB1 LEU 33 HD23 -0.00 0.00 -0.60 -0.04 0.89 0.24 2yrfB1 GLU 34 H 0.02 0.17 0.10 -0.55 8.60 8.35 2yrfB1 GLU 34 HA -0.00 0.27 0.86 -0.75 4.29 4.67 2yrfB1 GLU 34 HB2 -0.00 -0.04 0.19 -0.04 2.09 2.21 2yrfB1 GLU 34 HB3 -0.02 0.04 0.01 -0.04 1.99 1.97 2yrfB1 GLU 34 HG2 0.01 -0.04 -0.13 -0.04 2.34 2.14 2yrfB1 GLU 34 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.26 2yrfB1 LEU 35 H 0.02 0.77 0.26 -0.55 8.37 8.88 2yrfB1 LEU 35 HA 0.04 -0.04 0.60 -0.75 4.35 4.19 2yrfB1 LEU 35 HB2 0.05 0.09 0.16 -0.04 1.64 1.90 2yrfB1 LEU 35 HB3 0.07 -0.04 -0.09 -0.04 1.64 1.54 2yrfB1 LEU 35 HG 0.06 -0.04 -0.16 -0.04 1.64 1.46 2yrfB1 LEU 35 HD13 0.04 -0.00 -0.19 -0.04 0.93 0.74 2yrfB1 LEU 35 HD23 0.08 -0.01 -0.14 -0.04 0.89 0.77 2yrfB1 THR 36 H 0.03 -0.13 0.30 -0.55 8.28 7.93 2yrfB1 THR 36 HA -0.01 0.26 0.92 -0.75 4.39 4.82 2yrfB1 THR 36 HB 0.01 -0.08 0.11 -0.04 4.32 4.31 2yrfB1 THR 36 HG23 -0.00 0.02 -0.02 -0.04 1.22 1.18 2yrfB1 THR 37 H 0.05 -0.12 0.26 -0.55 8.28 7.93 2yrfB1 THR 37 HA 0.05 0.39 0.96 -0.75 4.39 5.04 2yrfB1 THR 37 HB 0.07 -0.22 0.17 -0.04 4.32 4.30 2yrfB1 THR 37 HG23 0.04 -0.20 0.12 -0.04 1.22 1.14 2yrfB1 LYS 38 H 0.08 0.32 0.17 -0.55 8.42 8.43 2yrfB1 LYS 38 HA 0.18 0.13 0.39 -0.75 4.32 4.27 2yrfB1 LYS 38 HB2 0.22 0.07 0.06 -0.04 1.87 2.18 2yrfB1 LYS 38 HB3 0.10 0.07 0.12 -0.04 1.79 2.04 2yrfB1 LYS 38 HG2 0.29 -0.01 -0.50 -0.04 1.46 1.20 2yrfB1 LYS 38 HG3 0.13 0.07 -0.06 -0.04 1.46 1.57 2yrfB1 LYS 38 HD2 -0.03 -0.14 0.05 -0.04 1.69 1.53 2yrfB1 LYS 38 HD3 -0.29 0.03 -0.05 -0.04 1.68 1.33 2yrfB1 LYS 38 HE2 -0.01 0.03 0.03 -0.04 2.99 2.99 2yrfB1 LYS 38 HE3 -0.09 0.04 0.01 -0.04 2.99 2.90 2yrfB1 GLU 39 H 0.12 -0.01 -0.38 -0.55 8.60 7.78 2yrfB1 GLU 39 HA 0.33 0.17 0.41 -0.75 4.29 4.45 2yrfB1 GLU 39 HB2 0.07 -0.09 0.09 -0.04 2.09 2.12 2yrfB1 GLU 39 HB3 0.10 0.06 -0.09 -0.04 1.99 2.02 2yrfB1 GLU 39 HG2 0.02 0.05 0.01 -0.04 2.34 2.37 2yrfB1 GLU 39 HG3 0.07 0.06 0.02 -0.04 2.34 2.45 2yrfB1 ASP 40 H 0.12 0.02 -0.20 -0.55 8.40 7.79 2yrfB1 ASP 40 HA 0.10 0.09 0.41 -0.75 4.63 4.47 2yrfB1 ASP 40 HB2 0.08 0.13 0.25 -0.04 2.71 3.14 2yrfB1 ASP 40 HB3 0.07 0.06 0.07 -0.04 2.70 2.86 2yrfB1 VAL 41 H 0.15 0.34 -0.27 -0.55 8.24 7.91 2yrfB1 VAL 41 HA 0.10 0.05 0.38 -0.75 4.13 3.90 2yrfB1 VAL 41 HB 0.17 0.09 0.06 -0.04 2.12 2.40 2yrfB1 VAL 41 HG13 0.11 0.01 -0.20 -0.04 0.97 0.85 2yrfB1 VAL 41 HG23 0.15 0.04 -0.07 -0.04 0.95 1.03 2yrfB1 PHE 42 H 0.27 0.47 -0.19 -0.55 8.34 8.33 2yrfB1 PHE 42 HA -0.09 0.04 0.33 -0.75 4.62 4.14 2yrfB1 PHE 42 HB2 -0.24 0.10 0.11 -0.04 3.15 3.08 2yrfB1 PHE 42 HB3 0.02 0.05 0.12 -0.04 3.06 3.21 2yrfB1 PHE 42 HD2 -0.39 -0.03 -0.16 -0.04 7.28 6.66 2yrfB1 PHE 42 HE2 -0.17 0.08 -0.08 -0.04 7.38 7.16 2yrfB1 PHE 42 HZ -0.09 0.08 -0.04 -0.04 7.32 7.23 2yrfB1 ASP 43 H 0.20 0.37 -0.33 -0.55 8.40 8.10 2yrfB1 ASP 43 HA 0.08 0.06 0.43 -0.75 4.63 4.44 2yrfB1 ASP 43 HB2 0.14 0.04 0.09 -0.04 2.71 2.94 2yrfB1 ASP 43 HB3 0.10 0.03 0.17 -0.04 2.70 2.96 2yrfB1 ALA 44 H 0.04 0.50 -0.02 -0.55 8.40 8.38 2yrfB1 ALA 44 HA 0.01 -0.05 0.29 -0.75 4.34 3.84 2yrfB1 ALA 44 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 2yrfB1 ILE 45 H -0.05 0.54 -0.32 -0.55 8.25 7.88 2yrfB1 ILE 45 HA -0.03 0.12 0.49 -0.75 4.18 4.00 2yrfB1 ILE 45 HB -0.18 0.14 0.08 -0.04 1.89 1.89 2yrfB1 ILE 45 HG12 -0.00 -0.04 -0.01 -0.04 1.49 1.40 2yrfB1 ILE 45 HG13 -0.00 0.05 -0.00 -0.04 1.21 1.21 2yrfB1 ILE 45 HG23 -0.13 -0.01 -0.20 -0.04 0.93 0.55 2yrfB1 ILE 45 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 2yrfB1 VAL 46 H -0.23 0.52 -0.00 -0.55 8.24 7.99 2yrfB1 VAL 46 HA -0.14 0.02 0.53 -0.75 4.13 3.79 2yrfB1 VAL 46 HB -0.25 0.12 0.26 -0.04 2.12 2.22 2yrfB1 VAL 46 HG13 -0.04 -0.04 -0.06 -0.04 0.97 0.79 2yrfB1 VAL 46 HG23 -0.52 0.00 0.08 -0.04 0.95 0.47 2yrfB1 THR 47 H -0.05 0.76 -0.10 -0.55 8.28 8.34 2yrfB1 THR 47 HA -0.02 0.15 0.73 -0.75 4.39 4.49 2yrfB1 THR 47 HB -0.01 -0.03 0.10 -0.04 4.32 4.35 2yrfB1 THR 47 HG23 0.01 0.05 -0.05 -0.04 1.22 1.18 2yrfB1 LEU 48 H -0.04 0.31 -0.66 -0.55 8.37 7.44 2yrfB1 LEU 48 HA -0.02 0.21 0.24 -0.75 4.35 4.03 2yrfB1 LEU 48 HB2 -0.03 0.07 -0.44 -0.04 1.64 1.20 2yrfB1 LEU 48 HB3 -0.03 -0.06 0.12 -0.04 1.64 1.63 2yrfB1 LEU 48 HG -0.02 -0.12 -0.01 -0.04 1.64 1.45 2yrfB1 LEU 48 HD13 -0.02 0.09 0.01 -0.04 0.93 0.97 2yrfB1 LEU 48 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 2yrfB1 LYS 49 H -0.02 0.61 -0.06 -0.55 8.42 8.40 2yrfB1 LYS 49 HA -0.03 -0.07 0.58 -0.75 4.32 4.04 2yrfB1 LYS 49 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.85 2yrfB1 LYS 49 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.75 2yrfB1 LYS 49 HG2 -0.02 0.07 -0.06 -0.04 1.46 1.40 2yrfB1 LYS 49 HG3 -0.01 0.03 -0.07 -0.04 1.46 1.36 2yrfB1 LYS 49 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 2yrfB1 LYS 49 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2yrfB1 LYS 49 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.88 2yrfB1 LYS 49 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.92 2yrfB1 VAL 50 H -0.00 0.35 -0.13 -0.55 8.24 7.90 2yrfB1 VAL 50 HA 0.02 0.19 0.71 -0.75 4.13 4.29 2yrfB1 VAL 50 HB 0.04 0.01 -0.14 -0.04 2.12 1.99 2yrfB1 VAL 50 HG13 0.02 -0.03 -0.27 -0.04 0.97 0.66 2yrfB1 VAL 50 HG23 0.06 0.02 -0.19 -0.04 0.95 0.80 2yrfB1 ARG 51 H 0.03 0.31 0.12 -0.55 8.46 8.36 2yrfB1 ARG 51 HA 0.03 0.16 0.60 -0.75 4.34 4.37 2yrfB1 ARG 51 HB2 0.03 -0.21 0.15 -0.04 1.90 1.82 2yrfB1 ARG 51 HB3 0.01 0.15 0.02 -0.04 1.80 1.94 2yrfB1 ARG 51 HG2 -0.01 0.17 -0.20 -0.04 1.67 1.59 2yrfB1 ARG 51 HG3 0.01 -0.01 -0.15 -0.04 1.67 1.48 2yrfB1 ARG 51 HD2 0.01 -0.11 -0.02 -0.04 3.22 3.06 2yrfB1 ARG 51 HD3 -0.01 0.07 -0.07 -0.04 3.22 3.17 2yrfB1 GLY 52 H 0.05 0.08 0.08 -0.55 8.43 8.10 2yrfB1 GLY 52 HA2 0.05 -0.06 0.50 -0.51 4.01 3.99 2yrfB1 GLY 52 HA3 0.05 0.21 0.96 -0.51 4.01 4.72 2yrfB1 ALA 53 H 0.04 0.14 0.22 -0.55 8.40 8.25 2yrfB1 ALA 53 HA 0.02 0.01 0.39 -0.75 4.34 4.00 2yrfB1 ALA 53 HB3 -0.03 0.01 0.20 -0.04 1.41 1.56 2yrfB1 PRO 54 HA 0.01 0.06 0.57 -0.51 4.44 4.57 2yrfB1 PRO 54 HB2 0.03 0.04 0.19 -0.04 2.28 2.50 2yrfB1 PRO 54 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2yrfB1 PRO 54 HG2 -0.02 0.04 0.01 -0.04 2.03 2.02 2yrfB1 PRO 54 HG3 -0.07 0.02 -0.01 -0.04 2.03 1.93 2yrfB1 PRO 54 HD2 0.02 0.13 -0.03 -0.04 3.68 3.76 2yrfB1 PRO 54 HD3 -0.02 0.07 0.12 -0.04 3.65 3.78 2yrfB1 ALA 55 H 0.06 0.89 0.14 -0.55 8.40 8.94 2yrfB1 ALA 55 HA 0.10 -0.07 0.17 -0.75 4.34 3.79 2yrfB1 ALA 55 HB3 0.08 0.04 -0.12 -0.04 1.41 1.37 2yrfB1 ILE 56 H 0.06 0.73 -0.45 -0.55 8.25 8.04 2yrfB1 ILE 56 HA 0.06 0.03 0.21 -0.75 4.18 3.72 2yrfB1 ILE 56 HB 0.04 0.10 0.02 -0.04 1.89 2.01 2yrfB1 ILE 56 HG12 0.03 0.09 -0.14 -0.04 1.49 1.43 2yrfB1 ILE 56 HG13 0.04 0.10 -0.31 -0.04 1.21 1.00 2yrfB1 ILE 56 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.71 2yrfB1 ILE 56 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.79 2yrfB1 GLY 57 H 0.08 0.41 -0.15 -0.55 8.43 8.23 2yrfB1 GLY 57 HA2 0.11 -0.01 0.34 -0.51 4.01 3.93 2yrfB1 GLY 57 HA3 0.17 0.08 0.20 -0.51 4.01 3.95 2yrfB1 ILE 58 H 0.10 0.69 -0.12 -0.55 8.25 8.37 2yrfB1 ILE 58 HA -0.04 -0.03 0.34 -0.75 4.18 3.71 2yrfB1 ILE 58 HB 0.16 0.18 0.04 -0.04 1.89 2.23 2yrfB1 ILE 58 HG12 0.10 0.08 -0.05 -0.04 1.49 1.58 2yrfB1 ILE 58 HG13 0.11 -0.08 -0.26 -0.04 1.21 0.93 2yrfB1 ILE 58 HG23 0.25 -0.01 -0.05 -0.04 0.93 1.08 2yrfB1 ILE 58 HD13 0.08 -0.03 -0.03 -0.04 0.88 0.86 2yrfB1 THR 59 H 0.14 0.58 -0.38 -0.55 8.28 8.06 2yrfB1 THR 59 HA 0.31 0.00 0.45 -0.75 4.39 4.40 2yrfB1 THR 59 HB 0.11 0.20 0.11 -0.04 4.32 4.70 2yrfB1 THR 59 HG23 0.13 -0.03 -0.20 -0.04 1.22 1.08 2yrfB1 ALA 60 H 0.10 0.70 0.08 -0.55 8.40 8.73 2yrfB1 ALA 60 HA 0.10 -0.04 0.32 -0.75 4.34 3.97 2yrfB1 ALA 60 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 2yrfB1 ALA 61 H 0.05 0.70 -0.27 -0.55 8.40 8.33 2yrfB1 ALA 61 HA -0.01 0.03 0.38 -0.75 4.34 3.98 2yrfB1 ALA 61 HB3 -0.16 0.00 0.11 -0.04 1.41 1.33 2yrfB1 PHE 62 H -0.03 0.55 0.04 -0.55 8.34 8.35 2yrfB1 PHE 62 HA -0.09 -0.02 0.33 -0.75 4.62 4.07 2yrfB1 PHE 62 HB2 0.18 0.12 0.19 -0.04 3.15 3.60 2yrfB1 PHE 62 HB3 0.46 -0.06 -0.08 -0.04 3.06 3.34 2yrfB1 PHE 62 HD2 -0.23 -0.01 -0.05 -0.04 7.28 6.95 2yrfB1 PHE 62 HE2 -0.21 -0.01 -0.09 -0.04 7.38 7.04 2yrfB1 PHE 62 HZ 0.01 -0.07 0.06 -0.04 7.32 7.28 2yrfB1 GLY 63 H 0.29 0.82 -0.33 -0.55 8.43 8.67 2yrfB1 GLY 63 HA2 0.27 -0.07 0.21 -0.51 4.01 3.91 2yrfB1 GLY 63 HA3 0.20 0.05 0.21 -0.51 4.01 3.96 2yrfB1 LEU 64 H 0.14 0.72 -0.08 -0.55 8.37 8.60 2yrfB1 LEU 64 HA 0.12 -0.08 0.38 -0.75 4.35 4.01 2yrfB1 LEU 64 HB2 0.08 0.07 0.17 -0.04 1.64 1.92 2yrfB1 LEU 64 HB3 0.06 0.17 0.21 -0.04 1.64 2.04 2yrfB1 LEU 64 HG 0.07 -0.03 -0.21 -0.04 1.64 1.43 2yrfB1 LEU 64 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 2yrfB1 LEU 64 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 2yrfB1 ALA 65 H 0.13 0.57 -0.21 -0.55 8.40 8.34 2yrfB1 ALA 65 HA 0.13 -0.02 0.36 -0.75 4.34 4.05 2yrfB1 ALA 65 HB3 0.00 0.03 -0.08 -0.04 1.41 1.32 2yrfB1 LEU 66 H 0.35 0.52 -0.20 -0.55 8.37 8.49 2yrfB1 LEU 66 HA 0.37 0.06 0.40 -0.75 4.35 4.42 2yrfB1 LEU 66 HB2 0.51 -0.02 -0.08 -0.04 1.64 2.02 2yrfB1 LEU 66 HB3 0.26 0.10 -0.01 -0.04 1.64 1.95 2yrfB1 LEU 66 HG 0.07 -0.01 -0.05 -0.04 1.64 1.61 2yrfB1 LEU 66 HD13 -0.08 -0.00 -0.30 -0.04 0.93 0.50 2yrfB1 LEU 66 HD23 0.08 0.02 -0.26 -0.04 0.89 0.69 2yrfB1 ALA 67 H 0.17 0.40 -0.44 -0.55 8.40 7.98 2yrfB1 ALA 67 HA 0.09 -0.04 0.47 -0.75 4.34 4.10 2yrfB1 ALA 67 HB3 0.08 0.06 0.13 -0.04 1.41 1.64 2yrfB1 ALA 68 H 0.13 0.55 0.04 -0.55 8.40 8.57 2yrfB1 ALA 68 HA 0.01 -0.03 0.22 -0.75 4.34 3.79 2yrfB1 ALA 68 HB3 0.44 0.00 0.10 -0.04 1.41 1.91 2yrfB1 LYS 69 H 0.14 0.18 -1.68 -0.55 8.42 6.51 2yrfB1 LYS 69 HA 0.15 0.07 0.65 -0.75 4.32 4.44 2yrfB1 LYS 69 HB2 0.13 0.49 0.15 -0.04 1.87 2.60 2yrfB1 LYS 69 HB3 0.09 -0.13 0.14 -0.04 1.79 1.85 2yrfB1 LYS 69 HG2 0.13 -0.02 0.09 -0.04 1.46 1.62 2yrfB1 LYS 69 HG3 0.12 -0.09 0.06 -0.04 1.46 1.50 2yrfB1 LYS 69 HD2 0.19 0.00 -0.14 -0.04 1.69 1.70 2yrfB1 LYS 69 HD3 0.27 0.09 0.04 -0.04 1.68 2.05 2yrfB1 LYS 69 HE2 0.17 -0.09 0.03 -0.04 2.99 3.05 2yrfB1 LYS 69 HE3 0.23 0.06 0.04 -0.04 2.99 3.28 2yrfB1 ASP 70 H 0.07 0.22 0.15 -0.55 8.40 8.29 2yrfB1 ASP 70 HA 0.05 0.00 0.40 -0.75 4.63 4.33 2yrfB1 ASP 70 HB2 0.02 -0.05 0.27 -0.04 2.71 2.91 2yrfB1 ASP 70 HB3 0.03 -0.03 0.16 -0.04 2.70 2.81 2yrfB1 ILE 71 H 0.09 0.73 0.22 -0.55 8.25 8.74 2yrfB1 ILE 71 HA 0.01 -0.01 0.64 -0.75 4.18 4.07 2yrfB1 ILE 71 HB -0.07 0.04 -0.18 -0.04 1.89 1.64 2yrfB1 ILE 71 HG12 0.06 -0.04 -0.38 -0.04 1.49 1.08 2yrfB1 ILE 71 HG13 -0.08 -0.03 -0.17 -0.04 1.21 0.89 2yrfB1 ILE 71 HG23 0.10 -0.02 -0.44 -0.04 0.93 0.53 2yrfB1 ILE 71 HD13 -0.75 -0.01 -0.10 -0.04 0.88 -0.02 2yrfB1 GLU 72 H 0.03 0.13 0.09 -0.55 8.60 8.30 2yrfB1 GLU 72 HA 0.08 0.15 0.73 -0.75 4.29 4.49 2yrfB1 GLU 72 HB2 0.03 -0.01 0.12 -0.04 2.09 2.18 2yrfB1 GLU 72 HB3 0.03 -0.02 0.01 -0.04 1.99 1.97 2yrfB1 GLU 72 HG2 0.03 -0.01 0.01 -0.04 2.34 2.32 2yrfB1 GLU 72 HG3 0.02 0.01 0.01 -0.04 2.34 2.33 2yrfB1 THR 73 H 0.09 0.26 0.09 -0.55 8.28 8.17 2yrfB1 THR 73 HA 0.05 -0.00 0.51 -0.75 4.39 4.19 2yrfB1 THR 73 HB 0.21 0.09 -0.09 -0.04 4.32 4.49 2yrfB1 THR 73 HG23 0.08 -0.04 -0.17 -0.04 1.22 1.05 2yrfB1 ASP 74 H 0.03 0.16 0.14 -0.55 8.40 8.19 2yrfB1 ASP 74 HA 0.01 0.08 0.47 -0.75 4.63 4.43 2yrfB1 ASP 74 HB2 0.01 0.00 0.03 -0.04 2.71 2.71 2yrfB1 ASP 74 HB3 0.01 0.05 0.13 -0.04 2.70 2.84 2yrfB1 ASN 75 H 0.03 -0.01 -0.12 -0.55 8.53 7.88 2yrfB1 ASN 75 HA 0.01 0.12 0.42 -0.75 4.76 4.55 2yrfB1 ASN 75 HB2 0.02 0.08 0.10 -0.04 2.88 3.04 2yrfB1 ASN 75 HB3 0.04 -0.07 -0.02 -0.04 2.79 2.70 2yrfB1 ASN 75 HD21 0.01 0.07 0.04 -0.04 7.03 7.11 2yrfB1 ASN 75 HD22 0.01 0.06 0.04 -0.04 7.74 7.81 2yrfB1 VAL 76 H 0.01 0.14 0.21 -0.55 8.24 8.05 2yrfB1 VAL 76 HA 0.00 0.20 0.69 -0.75 4.13 4.27 2yrfB1 VAL 76 HB -0.00 -0.03 0.14 -0.04 2.12 2.18 2yrfB1 VAL 76 HG13 -0.01 0.11 -0.18 -0.04 0.97 0.85 2yrfB1 VAL 76 HG23 -0.05 0.01 -0.35 -0.04 0.95 0.52 2yrfB1 THR 77 H 0.03 0.11 0.15 -0.55 8.28 8.02 2yrfB1 THR 77 HA 0.04 0.18 0.51 -0.75 4.39 4.37 2yrfB1 THR 77 HB 0.01 -0.04 0.15 -0.04 4.32 4.41 2yrfB1 THR 77 HG23 0.01 0.02 -0.09 -0.04 1.22 1.11 2yrfB1 GLU 78 H 0.06 -0.01 -0.52 -0.55 8.60 7.59 2yrfB1 GLU 78 HA 0.02 0.17 0.54 -0.75 4.29 4.27 2yrfB1 GLU 78 HB2 0.03 -0.03 0.00 -0.04 2.09 2.06 2yrfB1 GLU 78 HB3 0.06 0.01 -0.10 -0.04 1.99 1.91 2yrfB1 GLU 78 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 2yrfB1 GLU 78 HG3 0.02 0.09 -0.16 -0.04 2.34 2.25 2yrfB1 PHE 79 H 0.19 0.07 -0.49 -0.55 8.34 7.56 2yrfB1 PHE 79 HA -0.00 0.11 0.37 -0.75 4.62 4.35 2yrfB1 PHE 79 HB2 -0.00 0.14 0.12 -0.04 3.15 3.37 2yrfB1 PHE 79 HB3 -0.01 0.13 0.21 -0.04 3.06 3.35 2yrfB1 PHE 79 HD2 -0.00 -0.00 -0.14 -0.04 7.28 7.10 2yrfB1 PHE 79 HE2 0.01 0.12 0.02 -0.04 7.38 7.49 2yrfB1 PHE 79 HZ 0.02 0.09 0.13 -0.04 7.32 7.52 2yrfB1 ARG 80 H 0.20 0.52 -0.00 -0.55 8.46 8.63 2yrfB1 ARG 80 HA 0.11 0.08 0.35 -0.75 4.34 4.12 2yrfB1 ARG 80 HB2 0.05 -0.04 0.09 -0.04 1.90 1.96 2yrfB1 ARG 80 HB3 0.04 0.03 -0.02 -0.04 1.80 1.81 2yrfB1 ARG 80 HG2 0.17 -0.04 0.05 -0.04 1.67 1.80 2yrfB1 ARG 80 HG3 0.08 0.04 -0.03 -0.04 1.67 1.71 2yrfB1 ARG 80 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.14 2yrfB1 ARG 80 HD3 0.03 0.13 -0.05 -0.04 3.22 3.29 2yrfB1 ARG 81 H 0.03 0.36 -0.43 -0.55 8.46 7.87 2yrfB1 ARG 81 HA -0.00 -0.01 0.31 -0.75 4.34 3.88 2yrfB1 ARG 81 HB2 0.01 0.36 0.33 -0.04 1.90 2.56 2yrfB1 ARG 81 HB3 -0.00 0.07 0.15 -0.04 1.80 1.98 2yrfB1 ARG 81 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 2yrfB1 ARG 81 HG3 -0.00 -0.06 0.01 -0.04 1.67 1.58 2yrfB1 ARG 81 HD2 -0.02 0.10 -0.50 -0.04 3.22 2.75 2yrfB1 ARG 81 HD3 -0.02 -0.05 -0.29 -0.04 3.22 2.83 2yrfB1 ARG 82 H -0.06 0.43 -0.41 -0.55 8.46 7.86 2yrfB1 ARG 82 HA -0.05 0.06 0.75 -0.75 4.34 4.34 2yrfB1 ARG 82 HB2 -0.08 -0.07 0.11 -0.04 1.90 1.81 2yrfB1 ARG 82 HB3 -0.06 -0.03 0.05 -0.04 1.80 1.72 2yrfB1 ARG 82 HG2 -0.11 0.35 0.14 -0.04 1.67 2.00 2yrfB1 ARG 82 HG3 -0.21 0.03 -0.14 -0.04 1.67 1.30 2yrfB1 ARG 82 HD2 -0.05 -0.05 -0.01 -0.04 3.22 3.07 2yrfB1 ARG 82 HD3 -0.09 -0.01 -0.08 -0.04 3.22 3.00 2yrfB1 LEU 83 H -0.10 0.41 -0.35 -0.55 8.37 7.77 2yrfB1 LEU 83 HA -0.17 0.00 0.39 -0.75 4.35 3.82 2yrfB1 LEU 83 HB2 -0.31 0.23 0.07 -0.04 1.64 1.60 2yrfB1 LEU 83 HB3 -0.03 0.04 0.19 -0.04 1.64 1.80 2yrfB1 LEU 83 HG 0.13 -0.02 -0.05 -0.04 1.64 1.66 2yrfB1 LEU 83 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.81 2yrfB1 LEU 83 HD23 -0.06 -0.02 0.05 -0.04 0.89 0.82 2yrfB1 GLU 84 H -0.03 0.22 -0.55 -0.55 8.60 7.69 2yrfB1 GLU 84 HA 0.00 0.12 0.75 -0.75 4.29 4.41 2yrfB1 GLU 84 HB2 -0.01 0.13 0.04 -0.04 2.09 2.21 2yrfB1 GLU 84 HB3 -0.00 0.00 0.03 -0.04 1.99 1.98 2yrfB1 GLU 84 HG2 0.01 -0.00 -0.07 -0.04 2.34 2.24 2yrfB1 GLU 84 HG3 0.02 -0.08 0.04 -0.04 2.34 2.27 2yrfB1 ASP 85 H -0.02 0.20 0.01 -0.55 8.40 8.04 2yrfB1 ASP 85 HA 0.01 0.00 0.32 -0.75 4.63 4.21 2yrfB1 ASP 85 HB2 -0.05 0.19 0.10 -0.04 2.71 2.91 2yrfB1 ASP 85 HB3 -0.04 -0.02 0.07 -0.04 2.70 2.66 2yrfB1 ILE 86 H -0.01 0.13 -0.90 -0.55 8.25 6.92 2yrfB1 ILE 86 HA 0.09 0.01 0.45 -0.75 4.18 3.98 2yrfB1 ILE 86 HB 0.02 0.09 0.06 -0.04 1.89 2.02 2yrfB1 ILE 86 HG12 -0.04 -0.05 -0.08 -0.04 1.49 1.28 2yrfB1 ILE 86 HG13 -0.06 0.07 -0.06 -0.04 1.21 1.12 2yrfB1 ILE 86 HG23 0.09 -0.01 -0.06 -0.04 0.93 0.91 2yrfB1 ILE 86 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.69 2yrfB1 LYS 87 H 0.04 0.27 0.09 -0.55 8.42 8.26 2yrfB1 LYS 87 HA 0.06 -0.01 0.41 -0.75 4.32 4.03 2yrfB1 LYS 87 HB2 0.03 0.14 0.26 -0.04 1.87 2.25 2yrfB1 LYS 87 HB3 0.03 -0.08 0.15 -0.04 1.79 1.85 2yrfB1 LYS 87 HG2 0.04 -0.03 -0.12 -0.04 1.46 1.30 2yrfB1 LYS 87 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 2yrfB1 LYS 87 HD2 0.02 -0.02 -0.26 -0.04 1.69 1.39 2yrfB1 LYS 87 HD3 0.02 0.04 -0.04 -0.04 1.68 1.65 2yrfB1 LYS 87 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.89 2yrfB1 LYS 87 HE3 0.03 -0.01 -0.12 -0.04 2.99 2.84 2yrfB1 GLN 88 H 0.06 0.56 -0.28 -0.55 8.47 8.27 2yrfB1 GLN 88 HA 0.06 -0.00 0.30 -0.75 4.36 3.97 2yrfB1 GLN 88 HB2 0.06 0.06 -0.14 -0.04 2.15 2.09 2yrfB1 GLN 88 HB3 0.06 0.01 -0.11 -0.04 2.02 1.93 2yrfB1 GLN 88 HG2 0.03 0.01 -0.08 -0.04 2.40 2.32 2yrfB1 GLN 88 HG3 0.03 -0.04 -0.13 -0.04 2.39 2.20 2yrfB1 GLN 88 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.89 2yrfB1 GLN 88 HE22 0.02 0.01 -0.07 -0.04 7.69 7.62 2yrfB1 TYR 89 H 0.18 0.51 -0.22 -0.55 8.29 8.22 2yrfB1 TYR 89 HA 0.00 -0.03 0.35 -0.75 4.56 4.13 2yrfB1 TYR 89 HB2 -0.03 0.09 0.21 -0.04 3.06 3.29 2yrfB1 TYR 89 HB3 0.02 0.11 0.25 -0.04 2.98 3.32 2yrfB1 TYR 89 HD2 -0.09 0.00 -0.02 -0.04 7.15 7.00 2yrfB1 TYR 89 HE2 -0.29 0.03 -0.19 -0.04 6.85 6.36 2yrfB1 LEU 90 H 0.17 0.59 -0.19 -0.55 8.37 8.39 2yrfB1 LEU 90 HA 0.10 0.02 0.53 -0.75 4.35 4.25 2yrfB1 LEU 90 HB2 0.10 0.15 0.13 -0.04 1.64 1.98 2yrfB1 LEU 90 HB3 0.07 -0.07 -0.04 -0.04 1.64 1.56 2yrfB1 LEU 90 HG 0.13 -0.08 -0.03 -0.04 1.64 1.61 2yrfB1 LEU 90 HD13 0.27 0.03 -0.05 -0.04 0.93 1.13 2yrfB1 LEU 90 HD23 0.13 -0.00 -0.03 -0.04 0.89 0.94 2yrfB1 ASN 91 H 0.07 0.87 0.11 -0.55 8.53 9.03 2yrfB1 ASN 91 HA 0.03 -0.03 0.33 -0.75 4.76 4.34 2yrfB1 ASN 91 HB2 0.05 0.03 0.04 -0.04 2.88 2.95 2yrfB1 ASN 91 HB3 0.05 0.02 0.01 -0.04 2.79 2.83 2yrfB1 ASN 91 HD21 0.03 -0.04 -0.06 -0.04 7.03 6.91 2yrfB1 ASN 91 HD22 0.03 0.01 -0.13 -0.04 7.74 7.61 2yrfB1 SER 92 H 0.09 0.47 -0.61 -0.55 8.46 7.86 2yrfB1 SER 92 HA 0.06 0.03 0.43 -0.75 4.49 4.26 2yrfB1 SER 92 HB2 0.09 -0.10 0.08 -0.04 3.95 3.98 2yrfB1 SER 92 HB3 0.08 -0.00 0.00 -0.04 3.93 3.97 2yrfB1 SER 93 H -0.01 0.61 -0.56 -0.55 8.46 7.96 2yrfB1 SER 93 HA -0.53 0.02 0.48 -0.75 4.49 3.70 2yrfB1 SER 93 HB2 -0.57 -0.07 0.07 -0.04 3.95 3.35 2yrfB1 SER 93 HB3 -0.47 -0.00 0.21 -0.04 3.93 3.63 2yrfB1 ARG 94 H -0.08 0.21 0.03 -0.55 8.46 8.06 2yrfB1 ARG 94 HA -0.03 0.21 0.82 -0.75 4.34 4.59 2yrfB1 ARG 94 HB2 -0.04 -0.03 0.05 -0.04 1.90 1.84 2yrfB1 ARG 94 HB3 0.01 -0.16 -0.05 -0.04 1.80 1.56 2yrfB1 ARG 94 HG2 0.01 -0.01 0.07 -0.04 1.67 1.69 2yrfB1 ARG 94 HG3 -0.08 0.07 -0.26 -0.04 1.67 1.36 2yrfB1 ARG 94 HD2 -0.02 0.19 0.06 -0.04 3.22 3.42 2yrfB1 ARG 94 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 2yrfB1 PRO 95 HA -0.03 0.19 0.47 -0.51 4.44 4.56 2yrfB1 PRO 95 HB2 -0.03 -0.04 0.01 -0.04 2.28 2.18 2yrfB1 PRO 95 HB3 -0.01 0.06 -0.01 -0.04 2.02 2.01 2yrfB1 PRO 95 HG2 0.02 -0.01 0.03 -0.04 2.03 2.03 2yrfB1 PRO 95 HG3 0.01 0.16 -0.04 -0.04 2.03 2.11 2yrfB1 PRO 95 HD2 0.02 -0.08 0.20 -0.04 3.68 3.79 2yrfB1 PRO 95 HD3 0.00 0.32 0.22 -0.04 3.65 4.16 2yrfB1 THR 96 H -0.14 -0.01 0.06 -0.55 8.28 7.64 2yrfB1 THR 96 HA -0.24 0.20 0.34 -0.75 4.39 3.94 2yrfB1 THR 96 HB -0.95 -0.08 0.11 -0.04 4.32 3.36 2yrfB1 THR 96 HG23 -1.44 -0.02 -0.31 -0.04 1.22 -0.59 2yrfB1 ALA 97 H -0.24 0.03 -0.10 -0.55 8.40 7.54 2yrfB1 ALA 97 HA -0.17 0.27 0.59 -0.75 4.34 4.27 2yrfB1 ALA 97 HB3 -0.05 -0.03 0.18 -0.04 1.41 1.47 2yrfB1 ILE 98 H -0.10 0.57 0.50 -0.55 8.25 8.66 2yrfB1 ILE 98 HA -0.01 0.14 0.59 -0.75 4.18 4.14 2yrfB1 ILE 98 HB -0.06 0.04 0.15 -0.04 1.89 1.98 2yrfB1 ILE 98 HG12 -0.01 0.14 -0.02 -0.04 1.49 1.56 2yrfB1 ILE 98 HG13 0.05 -0.03 0.13 -0.04 1.21 1.32 2yrfB1 ILE 98 HG23 -0.10 0.05 -0.01 -0.04 0.93 0.83 2yrfB1 ILE 98 HD13 0.04 -0.03 0.13 -0.04 0.88 0.98 2yrfB1 ASN 99 H -0.02 0.08 -0.42 -0.55 8.53 7.62 2yrfB1 ASN 99 HA 0.07 0.15 0.46 -0.75 4.76 4.68 2yrfB1 ASN 99 HB2 -0.01 0.01 0.03 -0.04 2.88 2.87 2yrfB1 ASN 99 HB3 0.05 0.02 -0.04 -0.04 2.79 2.78 2yrfB1 ASN 99 HD21 -0.35 -0.08 -0.16 -0.04 7.03 6.40 2yrfB1 ASN 99 HD22 -0.19 0.04 -0.08 -0.04 7.74 7.47 2yrfB1 LEU 100 H 0.05 0.28 -0.15 -0.55 8.37 8.01 2yrfB1 LEU 100 HA 0.10 0.03 0.42 -0.75 4.35 4.15 2yrfB1 LEU 100 HB2 0.03 -0.05 0.01 -0.04 1.64 1.59 2yrfB1 LEU 100 HB3 0.03 0.20 0.08 -0.04 1.64 1.91 2yrfB1 LEU 100 HG 0.04 -0.04 -0.29 -0.04 1.64 1.32 2yrfB1 LEU 100 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.82 2yrfB1 LEU 100 HD23 -0.00 0.06 0.01 -0.04 0.89 0.91 2yrfB1 SER 101 H 0.08 0.17 -0.30 -0.55 8.46 7.87 2yrfB1 SER 101 HA 0.06 0.10 0.47 -0.75 4.49 4.37 2yrfB1 SER 101 HB2 0.07 0.06 0.17 -0.04 3.95 4.21 2yrfB1 SER 101 HB3 0.08 -0.00 0.01 -0.04 3.93 3.98 2yrfB1 TRP 102 H 0.29 0.56 0.00 -0.55 7.97 8.27 2yrfB1 TRP 102 HA -0.01 0.00 0.37 -0.75 4.62 4.23 2yrfB1 TRP 102 HB2 -0.00 0.13 0.20 -0.04 3.23 3.51 2yrfB1 TRP 102 HB3 -0.00 0.01 0.20 -0.04 3.23 3.41 2yrfB1 TRP 102 HD1 0.01 0.04 0.05 -0.04 7.22 7.28 2yrfB1 TRP 102 HE1 0.04 0.01 -0.03 -0.04 10.20 10.18 2yrfB1 TRP 102 HE3 -0.01 0.18 -0.05 -0.04 7.59 7.67 2yrfB1 TRP 102 HZ2 0.01 0.02 -0.04 -0.04 7.44 7.38 2yrfB1 TRP 102 HZ3 -0.02 -0.00 -0.06 -0.04 7.13 6.99 2yrfB1 TRP 102 HH2 -0.02 0.02 -0.03 -0.04 7.19 7.12 2yrfB1 ALA 103 H 0.37 0.53 -0.38 -0.55 8.40 8.37 2yrfB1 ALA 103 HA -0.61 0.02 0.49 -0.75 4.34 3.49 2yrfB1 ALA 103 HB3 0.24 0.00 0.07 -0.04 1.41 1.69 2yrfB1 LEU 104 H -0.00 0.52 -0.30 -0.55 8.37 8.04 2yrfB1 LEU 104 HA -0.04 0.08 0.72 -0.75 4.35 4.37 2yrfB1 LEU 104 HB2 0.02 0.14 0.18 -0.04 1.64 1.94 2yrfB1 LEU 104 HB3 0.02 -0.09 0.03 -0.04 1.64 1.55 2yrfB1 LEU 104 HG 0.04 0.05 -0.03 -0.04 1.64 1.66 2yrfB1 LEU 104 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.90 2yrfB1 LEU 104 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.81 2yrfB1 GLU 105 H -0.05 0.68 0.08 -0.55 8.60 8.76 2yrfB1 GLU 105 HA 0.02 0.02 0.35 -0.75 4.29 3.93 2yrfB1 GLU 105 HB2 -0.07 0.07 0.07 -0.04 2.09 2.12 2yrfB1 GLU 105 HB3 -0.08 -0.01 -0.09 -0.04 1.99 1.77 2yrfB1 GLU 105 HG2 0.03 0.03 -0.05 -0.04 2.34 2.31 2yrfB1 GLU 105 HG3 0.02 -0.02 -0.05 -0.04 2.34 2.25 2yrfB1 ARG 106 H -0.34 0.36 -0.37 -0.55 8.46 7.56 2yrfB1 ARG 106 HA -0.24 0.06 0.42 -0.75 4.34 3.83 2yrfB1 ARG 106 HB2 -0.78 0.08 0.08 -0.04 1.90 1.24 2yrfB1 ARG 106 HB3 -0.50 0.03 0.05 -0.04 1.80 1.33 2yrfB1 ARG 106 HG2 -0.21 -0.03 -0.30 -0.04 1.67 1.08 2yrfB1 ARG 106 HG3 -0.28 -0.01 -0.02 -0.04 1.67 1.32 2yrfB1 ARG 106 HD2 -0.41 0.02 -0.06 -0.04 3.22 2.73 2yrfB1 ARG 106 HD3 -0.20 -0.00 -0.07 -0.04 3.22 2.91 2yrfB1 LEU 107 H -0.17 0.28 -0.25 -0.55 8.37 7.69 2yrfB1 LEU 107 HA -0.08 0.00 0.31 -0.75 4.35 3.83 2yrfB1 LEU 107 HB2 -0.06 0.12 0.17 -0.04 1.64 1.82 2yrfB1 LEU 107 HB3 -0.03 -0.01 -0.04 -0.04 1.64 1.52 2yrfB1 LEU 107 HG -0.08 0.03 0.06 -0.04 1.64 1.61 2yrfB1 LEU 107 HD13 -0.08 -0.02 0.03 -0.04 0.93 0.82 2yrfB1 LEU 107 HD23 -0.18 0.07 -0.03 -0.04 0.89 0.71 2yrfB1 SER 108 H -0.02 0.53 -0.37 -0.55 8.46 8.06 2yrfB1 SER 108 HA 0.01 0.05 0.38 -0.75 4.49 4.18 2yrfB1 SER 108 HB2 -0.01 -0.06 0.04 -0.04 3.95 3.87 2yrfB1 SER 108 HB3 0.01 0.06 0.04 -0.04 3.93 3.99 2yrfB1 HIS 109 H 0.07 0.46 -0.44 -0.55 8.41 7.96 2yrfB1 HIS 109 HA -0.03 0.08 0.75 -0.75 4.63 4.67 2yrfB1 HIS 109 HB2 -0.09 0.25 0.23 -0.04 3.26 3.61 2yrfB1 HIS 109 HB3 -0.06 -0.07 -0.01 -0.04 3.20 3.02 2yrfB1 HIS 109 HD2 -0.05 0.11 -0.00 -0.04 6.97 6.99 2yrfB1 HIS 109 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.67 2yrfB1 SER 110 H 0.01 0.43 -0.16 -0.55 8.46 8.20 2yrfB1 SER 110 HA 0.00 0.10 0.66 -0.75 4.49 4.50 2yrfB1 SER 110 HB2 -0.03 -0.04 0.16 -0.04 3.95 3.99 2yrfB1 SER 110 HB3 -0.04 0.01 0.04 -0.04 3.93 3.91 2yrfB1 VAL 111 H -0.02 0.10 -0.72 -0.55 8.24 7.06 2yrfB1 VAL 111 HA -0.03 0.06 0.55 -0.75 4.13 3.96 2yrfB1 VAL 111 HB -0.01 -0.10 0.13 -0.04 2.12 2.11 2yrfB1 VAL 111 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.72 2yrfB1 VAL 111 HG23 0.02 0.02 -0.22 -0.04 0.95 0.73 2yrfB1 GLU 112 H -0.03 0.20 -0.10 -0.55 8.60 8.12 2yrfB1 GLU 112 HA -0.05 0.11 0.45 -0.75 4.29 4.06 2yrfB1 GLU 112 HB2 -0.03 0.05 0.20 -0.04 2.09 2.27 2yrfB1 GLU 112 HB3 -0.05 -0.02 0.01 -0.04 1.99 1.89 2yrfB1 GLU 112 HG2 -0.17 0.01 0.13 -0.04 2.34 2.26 2yrfB1 GLU 112 HG3 -0.14 0.02 0.28 -0.04 2.34 2.46 2yrfB1 ASN 113 H -0.02 0.11 -0.16 -0.55 8.53 7.92 2yrfB1 ASN 113 HA -0.02 0.23 0.73 -0.75 4.76 4.95 2yrfB1 ASN 113 HB2 -0.01 -0.01 0.04 -0.04 2.88 2.86 2yrfB1 ASN 113 HB3 -0.01 0.01 0.12 -0.04 2.79 2.87 2yrfB1 ASN 113 HD21 0.00 0.03 -0.02 -0.04 7.03 7.01 2yrfB1 ASN 113 HD22 -0.00 0.00 -0.00 -0.04 7.74 7.69 2yrfB1 ALA 114 H -0.03 0.33 -0.82 -0.55 8.40 7.34 2yrfB1 ALA 114 HA -0.04 0.00 0.47 -0.75 4.34 4.02 2yrfB1 ALA 114 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 2yrfB1 ILE 115 H -0.04 0.11 0.22 -0.55 8.25 7.98 2yrfB1 ILE 115 HA -0.03 0.18 0.63 -0.75 4.18 4.21 2yrfB1 ILE 115 HB -0.03 -0.02 0.16 -0.04 1.89 1.96 2yrfB1 ILE 115 HG12 -0.02 0.00 0.03 -0.04 1.49 1.47 2yrfB1 ILE 115 HG13 -0.02 -0.01 0.04 -0.04 1.21 1.18 2yrfB1 ILE 115 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.80 2yrfB1 ILE 115 HD13 -0.02 0.02 -0.20 -0.04 0.88 0.63 2yrfB1 SER 116 H -0.07 0.08 0.04 -0.55 8.46 7.97 2yrfB1 SER 116 HA -0.06 0.26 0.86 -0.75 4.49 4.80 2yrfB1 SER 116 HB2 -0.04 0.17 -0.08 -0.04 3.95 3.96 2yrfB1 SER 116 HB3 -0.06 -0.07 0.07 -0.04 3.93 3.83 2yrfB1 VAL 117 H -0.09 0.33 0.16 -0.55 8.24 8.09 2yrfB1 VAL 117 HA -0.38 0.07 0.47 -0.75 4.13 3.53 2yrfB1 VAL 117 HB -0.09 0.23 0.10 -0.04 2.12 2.31 2yrfB1 VAL 117 HG13 -0.06 -0.01 0.17 -0.04 0.97 1.03 2yrfB1 VAL 117 HG23 -0.26 0.01 -0.00 -0.04 0.95 0.66 2yrfB1 ASN 118 H -0.11 0.06 -0.12 -0.55 8.53 7.82 2yrfB1 ASN 118 HA -0.11 0.20 0.47 -0.75 4.76 4.57 2yrfB1 ASN 118 HB2 -0.06 -0.07 0.05 -0.04 2.88 2.75 2yrfB1 ASN 118 HB3 -0.05 0.06 -0.03 -0.04 2.79 2.73 2yrfB1 ASN 118 HD21 -0.02 0.04 0.03 -0.04 7.03 7.04 2yrfB1 ASN 118 HD22 -0.04 -0.06 0.06 -0.04 7.74 7.66 2yrfB1 GLU 119 H -0.11 0.00 -0.37 -0.55 8.60 7.58 2yrfB1 GLU 119 HA -0.10 0.11 0.42 -0.75 4.29 3.96 2yrfB1 GLU 119 HB2 -0.07 -0.02 0.15 -0.04 2.09 2.11 2yrfB1 GLU 119 HB3 -0.10 0.09 0.29 -0.04 1.99 2.23 2yrfB1 GLU 119 HG2 -0.09 0.07 -0.20 -0.04 2.34 2.08 2yrfB1 GLU 119 HG3 -0.08 0.06 0.03 -0.04 2.34 2.32 2yrfB1 ALA 120 H -0.16 0.44 0.07 -0.55 8.40 8.20 2yrfB1 ALA 120 HA -0.10 0.05 0.48 -0.75 4.34 4.02 2yrfB1 ALA 120 HB3 -0.19 0.03 0.14 -0.04 1.41 1.35 2yrfB1 LYS 121 H -0.34 0.61 -0.06 -0.55 8.42 8.08 2yrfB1 LYS 121 HA -0.04 0.04 0.35 -0.75 4.32 3.92 2yrfB1 LYS 121 HB2 -0.31 0.35 0.29 -0.04 1.87 2.15 2yrfB1 LYS 121 HB3 -0.10 -0.06 0.13 -0.04 1.79 1.72 2yrfB1 LYS 121 HG2 0.05 -0.09 0.05 -0.04 1.46 1.43 2yrfB1 LYS 121 HG3 0.12 0.28 0.17 -0.04 1.46 1.99 2yrfB1 LYS 121 HD2 0.10 0.07 0.17 -0.04 1.69 1.98 2yrfB1 LYS 121 HD3 0.04 0.02 0.11 -0.04 1.68 1.80 2yrfB1 LYS 121 HE2 -0.07 -0.10 -0.03 -0.04 2.99 2.76 2yrfB1 LYS 121 HE3 0.01 -0.03 0.02 -0.04 2.99 2.96 2yrfB1 THR 122 H -0.11 0.26 -0.96 -0.55 8.28 6.92 2yrfB1 THR 122 HA -0.02 0.11 0.94 -0.75 4.39 4.66 2yrfB1 THR 122 HB -0.10 0.30 0.21 -0.04 4.32 4.69 2yrfB1 THR 122 HG23 -0.29 -0.04 -0.10 -0.04 1.22 0.75 2yrfB1 ASN 123 H -0.13 0.51 0.36 -0.55 8.53 8.73 2yrfB1 ASN 123 HA -0.23 -0.01 0.54 -0.75 4.76 4.30 2yrfB1 ASN 123 HB2 -0.09 -0.02 0.26 -0.04 2.88 3.00 2yrfB1 ASN 123 HB3 -0.07 0.05 0.06 -0.04 2.79 2.79 2yrfB1 ASN 123 HD21 -0.07 -0.09 -0.06 -0.04 7.03 6.77 2yrfB1 ASN 123 HD22 -0.07 0.08 -0.00 -0.04 7.74 7.71 2yrfB1 LEU 124 H -0.05 0.69 -0.04 -0.55 8.37 8.42 2yrfB1 LEU 124 HA -0.05 0.02 0.38 -0.75 4.35 3.95 2yrfB1 LEU 124 HB2 0.02 0.14 0.01 -0.04 1.64 1.78 2yrfB1 LEU 124 HB3 0.01 -0.06 -0.06 -0.04 1.64 1.48 2yrfB1 LEU 124 HG 0.02 0.08 -0.04 -0.04 1.64 1.66 2yrfB1 LEU 124 HD13 0.17 0.01 -0.10 -0.04 0.93 0.97 2yrfB1 LEU 124 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.77 2yrfB1 VAL 125 H -0.03 0.31 -0.25 -0.55 8.24 7.72 2yrfB1 VAL 125 HA -0.37 0.02 0.36 -0.75 4.13 3.39 2yrfB1 VAL 125 HB 0.12 0.10 0.09 -0.04 2.12 2.38 2yrfB1 VAL 125 HG13 -0.52 -0.01 -0.07 -0.04 0.97 0.33 2yrfB1 VAL 125 HG23 0.05 0.03 0.04 -0.04 0.95 1.03 2yrfB1 HIS 126 H 0.17 0.40 -0.26 -0.55 8.41 8.18 2yrfB1 HIS 126 HA -0.08 0.01 0.44 -0.75 4.63 4.25 2yrfB1 HIS 126 HB2 -0.05 0.20 0.22 -0.04 3.26 3.58 2yrfB1 HIS 126 HB3 -0.04 -0.07 0.05 -0.04 3.20 3.10 2yrfB1 HIS 126 HD2 -0.01 -0.04 0.02 -0.04 6.97 6.90 2yrfB1 HIS 126 HE1 0.02 -0.02 0.02 -0.04 7.75 7.72 2yrfB1 GLU 127 H -0.02 0.56 -0.18 -0.55 8.60 8.41 2yrfB1 GLU 127 HA -0.06 0.01 0.48 -0.75 4.29 3.96 2yrfB1 GLU 127 HB2 -0.06 0.17 0.13 -0.04 2.09 2.29 2yrfB1 GLU 127 HB3 -0.11 0.06 0.10 -0.04 1.99 2.00 2yrfB1 GLU 127 HG2 -0.10 0.01 -0.11 -0.04 2.34 2.10 2yrfB1 GLU 127 HG3 -0.14 -0.08 -0.08 -0.04 2.34 2.00 2yrfB1 ALA 128 H -0.19 0.69 -0.04 -0.55 8.40 8.31 2yrfB1 ALA 128 HA -0.39 -0.01 0.41 -0.75 4.34 3.60 2yrfB1 ALA 128 HB3 -0.56 0.03 0.02 -0.04 1.41 0.86 2yrfB1 ILE 129 H -0.16 0.34 -0.52 -0.55 8.25 7.37 2yrfB1 ILE 129 HA 0.05 0.05 0.75 -0.75 4.18 4.27 2yrfB1 ILE 129 HB -0.08 0.12 0.14 -0.04 1.89 2.03 2yrfB1 ILE 129 HG12 0.20 -0.06 0.01 -0.04 1.49 1.59 2yrfB1 ILE 129 HG13 -0.11 0.29 0.03 -0.04 1.21 1.37 2yrfB1 ILE 129 HG23 0.03 -0.02 0.00 -0.04 0.93 0.90 2yrfB1 ILE 129 HD13 -0.12 -0.02 -0.05 -0.04 0.88 0.65 2yrfB1 GLN 130 H -0.09 0.46 -0.06 -0.55 8.47 8.24 2yrfB1 GLN 130 HA -0.02 -0.01 0.43 -0.75 4.36 4.00 2yrfB1 GLN 130 HB2 -0.03 0.06 0.19 -0.04 2.15 2.33 2yrfB1 GLN 130 HB3 -0.06 0.25 0.34 -0.04 2.02 2.51 2yrfB1 GLN 130 HG2 -0.03 -0.02 0.01 -0.04 2.40 2.33 2yrfB1 GLN 130 HG3 -0.01 -0.05 -0.18 -0.04 2.39 2.11 2yrfB1 GLN 130 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 2yrfB1 GLN 130 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.64 2yrfB1 ILE 131 H -0.12 0.51 -0.20 -0.55 8.25 7.89 2yrfB1 ILE 131 HA 0.07 0.01 0.38 -0.75 4.18 3.89 2yrfB1 ILE 131 HB -0.18 0.10 0.09 -0.04 1.89 1.87 2yrfB1 ILE 131 HG12 -0.11 -0.07 -0.01 -0.04 1.49 1.27 2yrfB1 ILE 131 HG13 -0.15 0.37 0.08 -0.04 1.21 1.47 2yrfB1 ILE 131 HG23 0.23 -0.03 -0.14 -0.04 0.93 0.95 2yrfB1 ILE 131 HD13 -0.27 -0.04 -0.03 -0.04 0.88 0.51 2yrfB1 GLN 132 H -0.11 0.37 -0.17 -0.55 8.47 8.01 2yrfB1 GLN 132 HA 0.06 -0.04 0.45 -0.75 4.36 4.07 2yrfB1 GLN 132 HB2 0.07 0.11 0.22 -0.04 2.15 2.51 2yrfB1 GLN 132 HB3 0.13 0.05 0.24 -0.04 2.02 2.40 2yrfB1 GLN 132 HG2 0.14 -0.02 -0.11 -0.04 2.40 2.37 2yrfB1 GLN 132 HG3 0.16 -0.12 0.09 -0.04 2.39 2.48 2yrfB1 GLN 132 HE21 0.24 0.47 0.23 -0.04 6.97 7.87 2yrfB1 GLN 132 HE22 0.20 -0.14 0.12 -0.04 7.69 7.82 2yrfB1 VAL 133 H 0.05 0.50 0.01 -0.55 8.24 8.25 2yrfB1 VAL 133 HA 0.06 -0.02 0.40 -0.75 4.13 3.80 2yrfB1 VAL 133 HB 0.03 -0.04 0.06 -0.04 2.12 2.13 2yrfB1 VAL 133 HG13 0.05 0.03 0.09 -0.04 0.97 1.10 2yrfB1 VAL 133 HG23 0.01 0.08 0.04 -0.04 0.95 1.05 2yrfB1 GLU 134 H 0.03 0.48 -0.32 -0.55 8.60 8.26 2yrfB1 GLU 134 HA 0.02 0.00 0.37 -0.75 4.29 3.92 2yrfB1 GLU 134 HB2 0.07 0.23 0.22 -0.04 2.09 2.57 2yrfB1 GLU 134 HB3 0.08 -0.10 -0.06 -0.04 1.99 1.87 2yrfB1 GLU 134 HG2 0.05 -0.07 0.03 -0.04 2.34 2.31 2yrfB1 GLU 134 HG3 0.03 -0.01 0.07 -0.04 2.34 2.38 2yrfB1 ASP 135 H 0.05 0.55 -0.22 -0.55 8.40 8.23 2yrfB1 ASP 135 HA 0.01 -0.07 0.45 -0.75 4.63 4.27 2yrfB1 ASP 135 HB2 0.06 0.18 0.23 -0.04 2.71 3.13 2yrfB1 ASP 135 HB3 0.06 0.15 0.29 -0.04 2.70 3.16 2yrfB1 GLU 136 H 0.04 0.44 0.03 -0.55 8.60 8.56 2yrfB1 GLU 136 HA 0.05 -0.01 0.38 -0.75 4.29 3.96 2yrfB1 GLU 136 HB2 0.01 0.13 0.16 -0.04 2.09 2.36 2yrfB1 GLU 136 HB3 0.03 -0.02 0.01 -0.04 1.99 1.97 2yrfB1 GLU 136 HG2 0.12 -0.11 -0.00 -0.04 2.34 2.30 2yrfB1 GLU 136 HG3 0.07 0.11 0.09 -0.04 2.34 2.57 2yrfB1 GLU 137 H -0.03 0.49 -0.15 -0.55 8.60 8.36 2yrfB1 GLU 137 HA -0.14 0.01 0.46 -0.75 4.29 3.86 2yrfB1 GLU 137 HB2 -0.04 -0.00 0.12 -0.04 2.09 2.12 2yrfB1 GLU 137 HB3 -0.03 0.16 0.16 -0.04 1.99 2.24 2yrfB1 GLU 137 HG2 -0.03 0.00 0.01 -0.04 2.34 2.28 2yrfB1 GLU 137 HG3 -0.05 -0.01 -0.10 -0.04 2.34 2.14 2yrfB1 THR 138 H -0.04 0.51 -0.09 -0.55 8.28 8.11 2yrfB1 THR 138 HA -0.05 0.07 0.56 -0.75 4.39 4.22 2yrfB1 THR 138 HB -0.03 -0.18 0.19 -0.04 4.32 4.26 2yrfB1 THR 138 HG23 -0.01 0.20 0.11 -0.04 1.22 1.47 2yrfB1 CYS 139 H -0.07 0.61 -0.08 -0.55 8.50 8.42 2yrfB1 CYS 139 HA -0.01 0.05 0.70 -0.75 4.58 4.57 2yrfB1 CYS 139 HB2 0.01 0.15 0.28 -0.04 2.97 3.37 2yrfB1 CYS 139 HB3 0.10 0.04 0.22 -0.04 2.97 3.29 2yrfB1 ARG 140 H -0.25 0.64 0.04 -0.55 8.46 8.33 2yrfB1 ARG 140 HA -0.24 -0.02 0.36 -0.75 4.34 3.70 2yrfB1 ARG 140 HB2 -0.54 0.18 0.19 -0.04 1.90 1.69 2yrfB1 ARG 140 HB3 -0.23 0.10 0.06 -0.04 1.80 1.69 2yrfB1 ARG 140 HG2 -0.19 -0.01 0.01 -0.04 1.67 1.45 2yrfB1 ARG 140 HG3 -0.65 -0.05 0.03 -0.04 1.67 0.96 2yrfB1 ARG 140 HD2 -0.19 0.01 -0.01 -0.04 3.22 2.98 2yrfB1 ARG 140 HD3 -0.15 -0.00 -0.02 -0.04 3.22 3.00 2yrfB1 LEU 141 H -0.10 0.26 -0.36 -0.55 8.37 7.62 2yrfB1 LEU 141 HA -0.06 0.08 0.52 -0.75 4.35 4.14 2yrfB1 LEU 141 HB2 -0.06 -0.02 0.22 -0.04 1.64 1.74 2yrfB1 LEU 141 HB3 -0.05 0.06 0.05 -0.04 1.64 1.66 2yrfB1 LEU 141 HG -0.05 -0.01 0.06 -0.04 1.64 1.59 2yrfB1 LEU 141 HD13 -0.05 0.00 0.04 -0.04 0.93 0.89 2yrfB1 LEU 141 HD23 -0.07 0.12 0.01 -0.04 0.89 0.91 2yrfB1 ILE 142 H -0.05 0.34 -0.30 -0.55 8.25 7.69 2yrfB1 ILE 142 HA -0.04 0.14 0.31 -0.75 4.18 3.84 2yrfB1 ILE 142 HB -0.02 0.12 0.12 -0.04 1.89 2.06 2yrfB1 ILE 142 HG12 -0.02 -0.16 -0.59 -0.04 1.49 0.67 2yrfB1 ILE 142 HG13 -0.03 0.28 0.01 -0.04 1.21 1.43 2yrfB1 ILE 142 HG23 -0.03 -0.02 -0.23 -0.04 0.93 0.61 2yrfB1 ILE 142 HD13 -0.01 -0.07 -0.18 -0.04 0.88 0.58 2yrfB1 GLY 143 H -0.02 0.51 -0.28 -0.55 8.43 8.10 2yrfB1 GLY 143 HA2 -0.01 0.01 0.18 -0.51 4.01 3.68 2yrfB1 GLY 143 HA3 0.03 0.05 0.10 -0.51 4.01 3.68 2yrfB1 GLN 144 H -0.02 0.41 -0.23 -0.55 8.47 8.08 2yrfB1 GLN 144 HA -0.02 0.02 0.32 -0.75 4.36 3.93 2yrfB1 GLN 144 HB2 -0.04 0.07 0.10 -0.04 2.15 2.24 2yrfB1 GLN 144 HB3 -0.03 -0.00 -0.05 -0.04 2.02 1.89 2yrfB1 GLN 144 HG2 -0.00 -0.01 -0.00 -0.04 2.40 2.34 2yrfB1 GLN 144 HG3 -0.00 -0.02 0.04 -0.04 2.39 2.37 2yrfB1 GLN 144 HE21 -0.04 -0.07 -0.05 -0.04 6.97 6.77 2yrfB1 GLN 144 HE22 -0.03 0.01 0.01 -0.04 7.69 7.64 2yrfB1 ASN 145 H -0.06 0.54 -0.30 -0.55 8.53 8.16 2yrfB1 ASN 145 HA -0.08 -0.02 0.34 -0.75 4.76 4.25 2yrfB1 ASN 145 HB2 -0.06 0.05 0.21 -0.04 2.88 3.04 2yrfB1 ASN 145 HB3 -0.08 -0.12 -0.07 -0.04 2.79 2.48 2yrfB1 ASN 145 HD21 -0.05 -0.03 -0.27 -0.04 7.03 6.63 2yrfB1 ASN 145 HD22 -0.05 0.01 -0.13 -0.04 7.74 7.54 2yrfB1 ALA 146 H -0.11 0.75 -0.29 -0.55 8.40 8.21 2yrfB1 ALA 146 HA -0.30 0.03 0.47 -0.75 4.34 3.78 2yrfB1 ALA 146 HB3 -0.15 -0.02 0.01 -0.04 1.41 1.21 2yrfB1 LEU 147 H -0.12 0.51 -0.12 -0.55 8.37 8.09 2yrfB1 LEU 147 HA -0.18 0.01 0.36 -0.75 4.35 3.78 2yrfB1 LEU 147 HB2 0.01 -0.02 0.07 -0.04 1.64 1.66 2yrfB1 LEU 147 HB3 -0.04 0.08 0.05 -0.04 1.64 1.68 2yrfB1 LEU 147 HG 0.01 0.04 -0.11 -0.04 1.64 1.54 2yrfB1 LEU 147 HD13 0.17 0.03 0.07 -0.04 0.93 1.16 2yrfB1 LEU 147 HD23 0.05 -0.04 -0.17 -0.04 0.89 0.70 2yrfB1 GLN 148 H -0.20 0.29 -0.52 -0.55 8.47 7.50 2yrfB1 GLN 148 HA -0.11 0.06 0.38 -0.75 4.36 3.94 2yrfB1 GLN 148 HB2 -0.16 0.09 -0.01 -0.04 2.15 2.03 2yrfB1 GLN 148 HB3 -0.10 -0.07 0.04 -0.04 2.02 1.85 2yrfB1 GLN 148 HG2 -0.07 -0.06 -0.01 -0.04 2.40 2.22 2yrfB1 GLN 148 HG3 -0.10 0.19 0.02 -0.04 2.39 2.45 2yrfB1 GLN 148 HE21 -0.06 -0.11 -0.00 -0.04 6.97 6.75 2yrfB1 GLN 148 HE22 -0.08 0.13 0.01 -0.04 7.69 7.71 2yrfB1 LEU 149 H -0.59 0.55 -0.42 -0.55 8.37 7.37 2yrfB1 LEU 149 HA -0.23 0.05 0.49 -0.75 4.35 3.90 2yrfB1 LEU 149 HB2 -1.12 0.29 0.09 -0.04 1.64 0.87 2yrfB1 LEU 149 HB3 -0.61 -0.06 -0.04 -0.04 1.64 0.89 2yrfB1 LEU 149 HG -1.59 -0.05 -0.05 -0.04 1.64 -0.09 2yrfB1 LEU 149 HD13 -0.23 -0.02 -0.12 -0.04 0.93 0.53 2yrfB1 LEU 149 HD23 -0.71 -0.02 -0.04 -0.04 0.89 0.09 2yrfB1 PHE 150 H -0.36 0.43 -0.31 -0.55 8.34 7.56 2yrfB1 PHE 150 HA 0.06 0.13 1.02 -0.75 4.62 5.07 2yrfB1 PHE 150 HB2 0.06 0.05 -0.00 -0.04 3.15 3.22 2yrfB1 PHE 150 HB3 0.06 -0.05 -0.04 -0.04 3.06 2.99 2yrfB1 PHE 150 HD2 0.13 0.13 -0.29 -0.04 7.28 7.21 2yrfB1 PHE 150 HE2 0.18 -0.03 -0.21 -0.04 7.38 7.28 2yrfB1 PHE 150 HZ 0.05 -0.07 -0.17 -0.04 7.32 7.09 2yrfB1 LYS 151 H 0.17 0.06 0.04 -0.55 8.42 8.14 2yrfB1 LYS 151 HA 0.07 0.12 0.51 -0.75 4.32 4.27 2yrfB1 LYS 151 HB2 0.07 0.03 -0.00 -0.04 1.87 1.93 2yrfB1 LYS 151 HB3 0.05 -0.07 0.16 -0.04 1.79 1.89 2yrfB1 LYS 151 HG2 0.05 -0.01 0.01 -0.04 1.46 1.47 2yrfB1 LYS 151 HG3 0.06 0.04 -0.07 -0.04 1.46 1.45 2yrfB1 LYS 151 HD2 0.10 0.06 -0.02 -0.04 1.69 1.78 2yrfB1 LYS 151 HD3 0.12 -0.06 0.05 -0.04 1.68 1.74 2yrfB1 LYS 151 HE2 0.06 -0.02 0.00 -0.04 2.99 2.99 2yrfB1 LYS 151 HE3 0.07 0.04 0.01 -0.04 2.99 3.07 2yrfB1 LYS 152 H 0.05 0.13 0.11 -0.55 8.42 8.15 2yrfB1 LYS 152 HA 0.06 0.21 0.81 -0.75 4.32 4.65 2yrfB1 LYS 152 HB2 0.03 -0.17 0.06 -0.04 1.87 1.74 2yrfB1 LYS 152 HB3 0.04 0.10 -0.02 -0.04 1.79 1.87 2yrfB1 LYS 152 HG2 0.03 -0.03 0.09 -0.04 1.46 1.51 2yrfB1 LYS 152 HG3 0.02 0.02 -0.12 -0.04 1.46 1.34 2yrfB1 LYS 152 HD2 0.02 0.04 0.04 -0.04 1.69 1.75 2yrfB1 LYS 152 HD3 0.02 -0.01 0.02 -0.04 1.68 1.66 2yrfB1 LYS 152 HE2 0.02 0.01 0.16 -0.04 2.99 3.14 2yrfB1 LYS 152 HE3 0.01 0.10 0.09 -0.04 2.99 3.15 2yrfB1 GLY 153 H 0.02 0.04 -0.24 -0.55 8.43 7.70 2yrfB1 GLY 153 HA2 0.00 0.44 0.37 -0.51 4.01 4.32 2yrfB1 GLY 153 HA3 0.01 0.04 0.49 -0.51 4.01 4.03 2yrfB1 ASP 154 H 0.01 0.04 -0.30 -0.55 8.40 7.60 2yrfB1 ASP 154 HA -0.00 0.29 0.95 -0.75 4.63 5.11 2yrfB1 ASP 154 HB2 -0.02 -0.03 -0.17 -0.04 2.71 2.45 2yrfB1 ASP 154 HB3 0.02 0.06 -0.08 -0.04 2.70 2.66 2yrfB1 ARG 155 H -0.06 0.22 0.23 -0.55 8.46 8.30 2yrfB1 ARG 155 HA -0.06 0.45 0.97 -0.75 4.34 4.95 2yrfB1 ARG 155 HB2 -0.18 0.03 0.23 -0.04 1.90 1.95 2yrfB1 ARG 155 HB3 -0.34 -0.03 -0.02 -0.04 1.80 1.37 2yrfB1 ARG 155 HG2 0.04 -0.04 -0.06 -0.04 1.67 1.56 2yrfB1 ARG 155 HG3 0.09 -0.03 -0.13 -0.04 1.67 1.56 2yrfB1 ARG 155 HD2 -0.09 0.34 0.02 -0.04 3.22 3.45 2yrfB1 ARG 155 HD3 0.05 -0.05 0.02 -0.04 3.22 3.20 2yrfB1 ILE 156 H -0.19 0.41 0.29 -0.55 8.25 8.21 2yrfB1 ILE 156 HA -0.15 0.26 0.94 -0.75 4.18 4.48 2yrfB1 ILE 156 HB -0.29 -0.09 -0.07 -0.04 1.89 1.40 2yrfB1 ILE 156 HG12 -0.44 0.06 -0.13 -0.04 1.49 0.94 2yrfB1 ILE 156 HG13 -0.90 0.02 -0.18 -0.04 1.21 0.10 2yrfB1 ILE 156 HG23 -0.07 0.00 -0.22 -0.04 0.93 0.60 2yrfB1 ILE 156 HD13 -0.29 -0.05 -0.55 -0.04 0.88 -0.06 2yrfB1 MET 157 H -0.04 0.52 0.43 -0.55 8.47 8.83 2yrfB1 MET 157 HA 0.03 0.28 1.16 -0.75 4.52 5.23 2yrfB1 MET 157 HB2 -0.09 0.05 -0.03 -0.04 2.15 2.05 2yrfB1 MET 157 HB3 -0.01 -0.08 0.10 -0.04 2.03 2.00 2yrfB1 MET 157 HG2 0.03 -0.01 0.02 -0.04 2.63 2.62 2yrfB1 MET 157 HG3 0.04 0.10 0.07 -0.04 2.56 2.73 2yrfB1 MET 157 HE3 0.01 -0.04 -0.05 -0.04 2.10 1.99 2yrfB1 THR 158 H 0.06 0.56 0.36 -0.55 8.28 8.70 2yrfB1 THR 158 HA 0.04 0.28 0.95 -0.75 4.39 4.90 2yrfB1 THR 158 HB 0.05 -0.07 0.20 -0.04 4.32 4.46 2yrfB1 THR 158 HG23 0.21 0.03 -0.26 -0.04 1.22 1.16 2yrfB1 ILE 159 H 0.04 0.31 0.25 -0.55 8.25 8.29 2yrfB1 ILE 159 HA 0.03 0.13 0.79 -0.75 4.18 4.39 2yrfB1 ILE 159 HB 0.06 0.11 -0.20 -0.04 1.89 1.81 2yrfB1 ILE 159 HG12 0.04 -0.02 -0.19 -0.04 1.49 1.28 2yrfB1 ILE 159 HG13 0.02 -0.02 -0.07 -0.04 1.21 1.10 2yrfB1 ILE 159 HG23 0.07 -0.02 -0.10 -0.04 0.93 0.84 2yrfB1 ILE 159 HD13 0.02 0.03 0.07 -0.04 0.88 0.96 2yrfB1 CYS 160 H 0.02 0.18 0.13 -0.55 8.50 8.28 2yrfB1 CYS 160 HA 0.00 0.02 0.28 -0.75 4.58 4.13 2yrfB1 CYS 160 HB2 0.01 -0.01 -0.12 -0.04 2.97 2.82 2yrfB1 CYS 160 HB3 0.03 0.12 0.41 -0.04 2.97 3.49 2yrfB1 ASN 161 H 0.03 0.14 0.02 -0.55 8.53 8.17 2yrfB1 ASN 161 HA 0.05 0.15 0.56 -0.75 4.76 4.77 2yrfB1 ASN 161 HB2 0.06 0.35 -0.08 -0.04 2.88 3.17 2yrfB1 ASN 161 HB3 0.05 -0.03 0.07 -0.04 2.79 2.83 2yrfB1 ASN 161 HD21 0.15 -0.02 -0.20 -0.04 7.03 6.93 2yrfB1 ASN 161 HD22 0.10 0.06 -0.07 -0.04 7.74 7.78 2yrfB1 ALA 162 H 0.03 0.27 -0.02 -0.55 8.40 8.14 2yrfB1 ALA 162 HA 0.04 0.19 0.82 -0.75 4.34 4.64 2yrfB1 ALA 162 HB3 0.01 0.03 0.26 -0.04 1.41 1.66 2yrfB1 GLY 163 H 0.08 0.34 -0.30 -0.55 8.43 8.00 2yrfB1 GLY 163 HA2 0.11 0.19 0.85 -0.51 4.01 4.64 2yrfB1 GLY 163 HA3 0.13 0.10 0.26 -0.51 4.01 3.99 2yrfB1 SER 164 H 0.18 0.28 -0.02 -0.55 8.46 8.35 2yrfB1 SER 164 HA 0.08 -0.03 0.20 -0.75 4.49 3.99 2yrfB1 SER 164 HB2 -0.04 0.16 0.05 -0.04 3.95 4.08 2yrfB1 SER 164 HB3 -0.10 -0.14 0.04 -0.04 3.93 3.69 2yrfB1 ILE 165 H 0.14 0.01 -0.16 -0.55 8.25 7.70 2yrfB1 ILE 165 HA 0.12 0.27 0.76 -0.75 4.18 4.59 2yrfB1 ILE 165 HB 0.13 0.10 0.11 -0.04 1.89 2.20 2yrfB1 ILE 165 HG12 0.22 -0.17 -0.00 -0.04 1.49 1.49 2yrfB1 ILE 165 HG13 0.13 0.01 -0.25 -0.04 1.21 1.06 2yrfB1 ILE 165 HG23 0.29 0.01 -0.04 -0.04 0.93 1.14 2yrfB1 ILE 165 HD13 0.21 0.03 -0.02 -0.04 0.88 1.06 2yrfB1 ALA 166 H 0.10 -0.08 -0.37 -0.55 8.40 7.50 2yrfB1 ALA 166 HA 0.07 0.36 0.76 -0.75 4.34 4.77 2yrfB1 ALA 166 HB3 0.06 -0.01 0.18 -0.04 1.41 1.60 2yrfB1 THR 167 H 0.09 0.11 -0.26 -0.55 8.28 7.66 2yrfB1 THR 167 HA 0.07 0.05 0.74 -0.75 4.39 4.49 2yrfB1 THR 167 HB 0.07 -0.04 0.10 -0.04 4.32 4.41 2yrfB1 THR 167 HG23 0.04 -0.01 -0.19 -0.04 1.22 1.02 2yrfB1 SER 168 H 0.09 0.09 0.10 -0.55 8.46 8.19 2yrfB1 SER 168 HA 0.12 0.09 0.47 -0.75 4.49 4.41 2yrfB1 SER 168 HB2 0.12 0.05 0.06 -0.04 3.95 4.14 2yrfB1 SER 168 HB3 0.11 0.02 0.17 -0.04 3.93 4.18 2yrfB1 ARG 169 H 0.14 0.07 -0.07 -0.55 8.46 8.04 2yrfB1 ARG 169 HA 0.04 0.06 0.33 -0.75 4.34 4.01 2yrfB1 ARG 169 HB2 0.03 0.32 0.39 -0.04 1.90 2.60 2yrfB1 ARG 169 HB3 0.21 -0.07 -0.18 -0.04 1.80 1.72 2yrfB1 ARG 169 HG2 -0.23 0.07 0.01 -0.04 1.67 1.49 2yrfB1 ARG 169 HG3 -0.76 0.00 -0.16 -0.04 1.67 0.71 2yrfB1 ARG 169 HD2 -0.29 -0.81 0.22 -0.04 3.22 2.29 2yrfB1 ARG 169 HD3 -0.28 0.12 0.08 -0.04 3.22 3.10 2yrfB1 TYR 170 H -0.22 0.19 0.04 -0.55 8.29 7.75 2yrfB1 TYR 170 HA -0.06 0.07 0.32 -0.75 4.56 4.14 2yrfB1 TYR 170 HB2 0.01 0.24 0.39 -0.04 3.06 3.66 2yrfB1 TYR 170 HB3 0.04 0.02 -0.10 -0.04 2.98 2.89 2yrfB1 TYR 170 HD2 -0.00 0.00 -0.35 -0.04 7.15 6.76 2yrfB1 TYR 170 HE2 -0.02 0.03 -0.07 -0.04 6.85 6.75 2yrfB1 GLY 171 H 0.18 0.38 -0.62 -0.55 8.43 7.81 2yrfB1 GLY 171 HA2 0.09 0.18 -0.02 -0.51 4.01 3.75 2yrfB1 GLY 171 HA3 0.11 -0.01 0.59 -0.51 4.01 4.20 2yrfB1 THR 172 H 0.01 0.30 0.24 -0.55 8.28 8.29 2yrfB1 THR 172 HA -0.00 0.27 0.89 -0.75 4.39 4.79 2yrfB1 THR 172 HB -0.02 0.16 -0.06 -0.04 4.32 4.36 2yrfB1 THR 172 HG23 -0.01 -0.02 -0.16 -0.04 1.22 0.99 2yrfB1 ALA 173 H -0.04 0.10 0.29 -0.55 8.40 8.20 2yrfB1 ALA 173 HA -0.11 0.25 0.58 -0.75 4.34 4.31 2yrfB1 ALA 173 HB3 -0.07 0.01 -0.11 -0.04 1.41 1.20 2yrfB1 LEU 174 H -0.10 0.20 0.10 -0.55 8.37 8.03 2yrfB1 LEU 174 HA -0.65 0.19 0.42 -0.75 4.35 3.55 2yrfB1 LEU 174 HB2 0.01 -0.05 0.06 -0.04 1.64 1.62 2yrfB1 LEU 174 HB3 -0.20 0.05 -0.03 -0.04 1.64 1.43 2yrfB1 LEU 174 HG -0.01 -0.14 -0.32 -0.04 1.64 1.13 2yrfB1 LEU 174 HD13 0.05 -0.03 -0.09 -0.04 0.93 0.81 2yrfB1 LEU 174 HD23 0.05 0.04 -0.17 -0.04 0.89 0.77 2yrfB1 ALA 175 H -0.04 -0.09 -0.57 -0.55 8.40 7.16 2yrfB1 ALA 175 HA 0.26 0.09 0.23 -0.75 4.34 4.16 2yrfB1 ALA 175 HB3 0.07 0.05 -0.28 -0.04 1.41 1.20 2yrfB1 PRO 176 HA 0.07 0.02 0.21 -0.51 4.44 4.24 2yrfB1 PRO 176 HB2 0.13 0.06 -0.17 -0.04 2.28 2.26 2yrfB1 PRO 176 HB3 0.12 0.05 -0.08 -0.04 2.02 2.07 2yrfB1 PRO 176 HG2 -0.04 0.05 -0.09 -0.04 2.03 1.91 2yrfB1 PRO 176 HG3 -0.05 0.12 0.03 -0.04 2.03 2.09 2yrfB1 PRO 176 HD2 -0.36 0.46 -0.55 -0.04 3.68 3.19 2yrfB1 PRO 176 HD3 -0.10 0.11 -0.27 -0.04 3.65 3.35 2yrfB1 PHE 177 H -0.15 0.67 -0.61 -0.55 8.34 7.70 2yrfB1 PHE 177 HA 0.01 0.15 0.69 -0.75 4.62 4.71 2yrfB1 PHE 177 HB2 -0.28 0.05 0.06 -0.04 3.15 2.94 2yrfB1 PHE 177 HB3 -0.15 0.00 -0.01 -0.04 3.06 2.86 2yrfB1 PHE 177 HD2 -0.05 -0.01 -0.32 -0.04 7.28 6.87 2yrfB1 PHE 177 HE2 -0.14 -0.03 -0.20 -0.04 7.38 6.97 2yrfB1 PHE 177 HZ -0.14 -0.03 -0.20 -0.04 7.32 6.91 2yrfB1 TYR 178 H 0.06 0.43 0.13 -0.55 8.29 8.36 2yrfB1 TYR 178 HA 0.06 0.12 0.48 -0.75 4.56 4.46 2yrfB1 TYR 178 HB2 0.06 0.11 0.19 -0.04 3.06 3.37 2yrfB1 TYR 178 HB3 0.01 -0.01 0.02 -0.04 2.98 2.96 2yrfB1 TYR 178 HD2 -0.00 0.12 0.01 -0.04 7.15 7.23 2yrfB1 TYR 178 HE2 -0.04 -0.07 -0.08 -0.04 6.85 6.62 2yrfB1 LEU 179 H 0.20 0.41 -0.17 -0.55 8.37 8.26 2yrfB1 LEU 179 HA 0.12 0.05 0.36 -0.75 4.35 4.13 2yrfB1 LEU 179 HB2 0.13 -0.03 -0.07 -0.04 1.64 1.63 2yrfB1 LEU 179 HB3 0.11 0.13 -0.13 -0.04 1.64 1.71 2yrfB1 LEU 179 HG 0.06 0.05 -0.15 -0.04 1.64 1.55 2yrfB1 LEU 179 HD13 0.08 -0.01 0.01 -0.04 0.93 0.96 2yrfB1 LEU 179 HD23 0.04 0.01 -0.20 -0.04 0.89 0.70 2yrfB1 ALA 180 H 0.16 0.25 -0.45 -0.55 8.40 7.81 2yrfB1 ALA 180 HA 0.09 0.05 0.43 -0.75 4.34 4.16 2yrfB1 ALA 180 HB3 0.15 0.07 0.15 -0.04 1.41 1.74 2yrfB1 LYS 181 H 0.11 0.43 -0.32 -0.55 8.42 8.08 2yrfB1 LYS 181 HA 0.04 -0.00 0.45 -0.75 4.32 4.04 2yrfB1 LYS 181 HB2 0.06 0.02 0.17 -0.04 1.87 2.08 2yrfB1 LYS 181 HB3 0.11 0.21 0.21 -0.04 1.79 2.28 2yrfB1 LYS 181 HG2 0.06 0.06 0.01 -0.04 1.46 1.56 2yrfB1 LYS 181 HG3 0.04 -0.05 -0.17 -0.04 1.46 1.24 2yrfB1 LYS 181 HD2 0.01 -0.09 0.10 -0.04 1.69 1.67 2yrfB1 LYS 181 HD3 0.01 -0.03 0.06 -0.04 1.68 1.69 2yrfB1 LYS 181 HE2 -0.01 0.05 0.08 -0.04 2.99 3.08 2yrfB1 LYS 181 HE3 0.01 0.30 0.01 -0.04 2.99 3.27 2yrfB1 GLN 182 H 0.08 0.27 -0.40 -0.55 8.47 7.88 2yrfB1 GLN 182 HA 0.04 0.01 0.37 -0.75 4.36 4.04 2yrfB1 GLN 182 HB2 0.08 0.01 0.20 -0.04 2.15 2.40 2yrfB1 GLN 182 HB3 0.05 0.03 -0.01 -0.04 2.02 2.05 2yrfB1 GLN 182 HG2 0.05 -0.06 -0.01 -0.04 2.40 2.34 2yrfB1 GLN 182 HG3 0.04 -0.02 0.01 -0.04 2.39 2.38 2yrfB1 GLN 182 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.88 2yrfB1 GLN 182 HE22 0.06 -0.05 -0.04 -0.04 7.69 7.63 2yrfB1 LYS 183 H 0.05 0.48 -0.04 -0.55 8.42 8.36 2yrfB1 LYS 183 HA 0.03 0.03 0.51 -0.75 4.32 4.13 2yrfB1 LYS 183 HB2 0.05 0.04 0.04 -0.04 1.87 1.96 2yrfB1 LYS 183 HB3 0.03 -0.02 0.08 -0.04 1.79 1.83 2yrfB1 LYS 183 HG2 0.02 -0.04 0.01 -0.04 1.46 1.41 2yrfB1 LYS 183 HG3 0.04 -0.03 -0.01 -0.04 1.46 1.42 2yrfB1 LYS 183 HD2 0.02 -0.07 -0.04 -0.04 1.69 1.56 2yrfB1 LYS 183 HD3 0.04 0.02 -0.08 -0.04 1.68 1.63 2yrfB1 LYS 183 HE2 0.03 0.04 -0.04 -0.04 2.99 2.98 2yrfB1 LYS 183 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.90 2yrfB1 ASP 184 H 0.04 0.09 -1.26 -0.55 8.40 6.72 2yrfB1 ASP 184 HA 0.02 0.03 0.36 -0.75 4.63 4.28 2yrfB1 ASP 184 HB2 0.01 0.06 0.01 -0.04 2.71 2.76 2yrfB1 ASP 184 HB3 0.01 0.04 -0.23 -0.04 2.70 2.48 2yrfB1 LEU 185 H 0.03 0.33 0.03 -0.55 8.37 8.21 2yrfB1 LEU 185 HA 0.02 0.11 0.84 -0.75 4.35 4.57 2yrfB1 LEU 185 HB2 0.04 -0.15 0.00 -0.04 1.64 1.49 2yrfB1 LEU 185 HB3 0.03 0.18 -0.10 -0.04 1.64 1.72 2yrfB1 LEU 185 HG 0.06 0.04 -0.13 -0.04 1.64 1.57 2yrfB1 LEU 185 HD13 0.06 0.05 -0.10 -0.04 0.93 0.90 2yrfB1 LEU 185 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 2yrfB1 GLY 186 H 0.01 0.20 0.08 -0.55 8.43 8.17 2yrfB1 GLY 186 HA2 -0.02 0.12 0.19 -0.51 4.01 3.79 2yrfB1 GLY 186 HA3 -0.01 0.03 0.43 -0.51 4.01 3.96 2yrfB1 LEU 187 H -0.02 1.00 0.73 -0.55 8.37 9.54 2yrfB1 LEU 187 HA -0.05 0.06 0.46 -0.75 4.35 4.07 2yrfB1 LEU 187 HB2 -0.04 0.12 0.25 -0.04 1.64 1.93 2yrfB1 LEU 187 HB3 -0.23 -0.07 0.00 -0.04 1.64 1.31 2yrfB1 LEU 187 HG -0.20 0.01 -0.03 -0.04 1.64 1.38 2yrfB1 LEU 187 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 2yrfB1 LEU 187 HD23 0.17 -0.02 -0.02 -0.04 0.89 0.98 2yrfB1 HIS 188 H -0.01 0.52 0.19 -0.55 8.41 8.57 2yrfB1 HIS 188 HA -0.13 0.23 0.94 -0.75 4.63 4.92 2yrfB1 HIS 188 HB2 -0.03 0.05 -0.09 -0.04 3.26 3.15 2yrfB1 HIS 188 HB3 0.03 -0.05 0.04 -0.04 3.20 3.17 2yrfB1 HIS 188 HD2 -0.16 0.19 -0.36 -0.04 6.97 6.60 2yrfB1 HIS 188 HE1 -0.06 -0.04 -0.12 -0.04 7.75 7.48 2yrfB1 ILE 189 H -0.13 0.71 0.22 -0.55 8.25 8.50 2yrfB1 ILE 189 HA -0.20 0.27 1.13 -0.75 4.18 4.63 2yrfB1 ILE 189 HB -0.39 -0.04 -0.07 -0.04 1.89 1.35 2yrfB1 ILE 189 HG12 -0.17 0.12 -0.02 -0.04 1.49 1.38 2yrfB1 ILE 189 HG13 -0.09 -0.10 -0.46 -0.04 1.21 0.52 2yrfB1 ILE 189 HG23 -1.11 0.03 -0.16 -0.04 0.93 -0.34 2yrfB1 ILE 189 HD13 0.02 -0.03 -0.19 -0.04 0.88 0.64 2yrfB1 TYR 190 H 0.04 0.92 0.45 -0.55 8.29 9.15 2yrfB1 TYR 190 HA -0.17 0.23 1.01 -0.75 4.56 4.88 2yrfB1 TYR 190 HB2 -0.16 0.07 0.12 -0.04 3.06 3.05 2yrfB1 TYR 190 HB3 -0.13 -0.10 -0.05 -0.04 2.98 2.66 2yrfB1 TYR 190 HD2 -0.28 -0.01 -0.29 -0.04 7.15 6.52 2yrfB1 TYR 190 HE2 -0.45 -0.00 -0.15 -0.04 6.85 6.21 2yrfB1 ALA 191 H -0.07 0.47 0.15 -0.55 8.40 8.41 2yrfB1 ALA 191 HA 0.03 0.11 0.86 -0.75 4.34 4.58 2yrfB1 ALA 191 HB3 0.01 0.00 -0.11 -0.04 1.41 1.27 2yrfB1 CYS 192 H 0.03 0.39 0.26 -0.55 8.50 8.63 2yrfB1 CYS 192 HA 0.02 0.35 0.62 -0.75 4.58 4.82 2yrfB1 CYS 192 HB2 0.02 -0.15 0.14 -0.04 2.97 2.94 2yrfB1 CYS 192 HB3 0.02 -0.11 -0.03 -0.04 2.97 2.80 2yrfB1 GLU 193 H 0.00 0.53 0.33 -0.55 8.60 8.91 2yrfB1 GLU 193 HA 0.01 0.00 0.24 -0.75 4.29 3.78 2yrfB1 GLU 193 HB2 -0.00 0.05 0.01 -0.04 2.09 2.10 2yrfB1 GLU 193 HB3 -0.00 0.13 0.08 -0.04 1.99 2.15 2yrfB1 GLU 193 HG2 0.00 0.05 0.30 -0.04 2.34 2.66 2yrfB1 GLU 193 HG3 -0.00 -0.17 0.07 -0.04 2.34 2.19 2yrfB1 THR 194 H -0.00 0.00 -0.35 -0.55 8.28 7.38 2yrfB1 THR 194 HA -0.01 0.07 0.43 -0.75 4.39 4.12 2yrfB1 THR 194 HB -0.01 -0.07 0.17 -0.04 4.32 4.37 2yrfB1 THR 194 HG23 -0.03 0.01 0.05 -0.04 1.22 1.21 2yrfB1 ARG 195 H -0.02 0.04 0.14 -0.55 8.46 8.07 2yrfB1 ARG 195 HA -0.03 0.16 0.53 -0.75 4.34 4.24 2yrfB1 ARG 195 HB2 -0.02 -0.12 0.11 -0.04 1.90 1.83 2yrfB1 ARG 195 HB3 -0.03 0.14 0.07 -0.04 1.80 1.94 2yrfB1 ARG 195 HG2 -0.02 0.09 -0.01 -0.04 1.67 1.69 2yrfB1 ARG 195 HG3 -0.01 -0.14 0.01 -0.04 1.67 1.49 2yrfB1 ARG 195 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 2yrfB1 ARG 195 HD3 -0.02 -0.00 0.06 -0.04 3.22 3.21 2yrfB1 PRO 196 HA -0.04 0.07 0.44 -0.51 4.44 4.40 2yrfB1 PRO 196 HB2 -0.04 0.22 -0.14 -0.04 2.28 2.27 2yrfB1 PRO 196 HB3 -0.04 0.04 0.01 -0.04 2.02 1.99 2yrfB1 PRO 196 HG2 -0.08 -0.04 0.09 -0.04 2.03 1.96 2yrfB1 PRO 196 HG3 -0.08 0.07 0.00 -0.04 2.03 1.99 2yrfB1 PRO 196 HD2 -0.11 0.10 0.47 -0.04 3.68 4.11 2yrfB1 PRO 196 HD3 -0.08 0.12 0.07 -0.04 3.65 3.72 2yrfB1 VAL 197 H -0.07 0.14 0.03 -0.55 8.24 7.79 2yrfB1 VAL 197 HA -0.04 0.18 0.47 -0.75 4.13 3.99 2yrfB1 VAL 197 HB -0.07 -0.10 0.07 -0.04 2.12 1.98 2yrfB1 VAL 197 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.84 2yrfB1 VAL 197 HG23 -0.06 0.02 0.03 -0.04 0.95 0.89 2yrfB1 LEU 198 H -0.04 0.05 -0.06 -0.55 8.37 7.78 2yrfB1 LEU 198 HA -0.02 0.56 0.49 -0.75 4.35 4.62 2yrfB1 LEU 198 HB2 -0.03 0.27 0.11 -0.04 1.64 1.95 2yrfB1 LEU 198 HB3 -0.02 -0.20 0.23 -0.04 1.64 1.61 2yrfB1 LEU 198 HG -0.03 0.24 -0.22 -0.04 1.64 1.59 2yrfB1 LEU 198 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 2yrfB1 LEU 198 HD23 -0.02 -0.04 -0.14 -0.04 0.89 0.65 2yrfB1 GLN 199 H -0.03 0.09 0.00 -0.55 8.47 7.99 2yrfB1 GLN 199 HA -0.01 0.21 0.37 -0.75 4.36 4.17 2yrfB1 GLN 199 HB2 0.02 -0.10 -0.04 -0.04 2.15 1.99 2yrfB1 GLN 199 HB3 -0.01 0.14 0.05 -0.04 2.02 2.16 2yrfB1 GLN 199 HG2 -0.02 -0.04 0.06 -0.04 2.40 2.36 2yrfB1 GLN 199 HG3 -0.01 -0.10 0.03 -0.04 2.39 2.27 2yrfB1 GLN 199 HE21 -0.06 0.07 0.00 -0.04 6.97 6.95 2yrfB1 GLN 199 HE22 -0.02 -0.06 0.02 -0.04 7.69 7.58 2yrfB1 GLY 200 H 0.00 0.38 -0.42 -0.55 8.43 7.84 2yrfB1 GLY 200 HA2 0.03 0.18 0.48 -0.51 4.01 4.20 2yrfB1 GLY 200 HA3 0.02 0.20 0.20 -0.51 4.01 3.91 2yrfB1 SER 201 H 0.01 0.31 0.13 -0.55 8.46 8.37 2yrfB1 SER 201 HA 0.02 0.07 0.50 -0.75 4.49 4.33 2yrfB1 SER 201 HB2 0.01 0.06 0.05 -0.04 3.95 4.02 2yrfB1 SER 201 HB3 0.00 -0.13 0.09 -0.04 3.93 3.85 2yrfB1 ARG 202 H 0.01 0.34 -0.21 -0.55 8.46 8.05 2yrfB1 ARG 202 HA -0.01 0.16 0.69 -0.75 4.34 4.43 2yrfB1 ARG 202 HB2 -0.04 0.06 0.04 -0.04 1.90 1.91 2yrfB1 ARG 202 HB3 -0.09 0.09 -0.20 -0.04 1.80 1.56 2yrfB1 ARG 202 HG2 -0.04 -0.05 -0.06 -0.04 1.67 1.48 2yrfB1 ARG 202 HG3 -0.03 -0.05 0.07 -0.04 1.67 1.62 2yrfB1 ARG 202 HD2 -0.07 0.22 0.04 -0.04 3.22 3.37 2yrfB1 ARG 202 HD3 -0.04 -0.11 0.03 -0.04 3.22 3.06 2yrfB1 LEU 203 H 0.04 0.22 -0.19 -0.55 8.37 7.90 2yrfB1 LEU 203 HA 0.13 0.24 0.89 -0.75 4.35 4.86 2yrfB1 LEU 203 HB2 0.08 0.15 0.24 -0.04 1.64 2.07 2yrfB1 LEU 203 HB3 0.13 -0.11 0.04 -0.04 1.64 1.65 2yrfB1 LEU 203 HG -0.01 -0.03 0.02 -0.04 1.64 1.57 2yrfB1 LEU 203 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 2yrfB1 LEU 203 HD23 -0.11 0.09 -0.18 -0.04 0.89 0.64 2yrfB1 THR 204 H 0.09 0.51 0.25 -0.55 8.28 8.58 2yrfB1 THR 204 HA 0.13 -0.08 0.47 -0.75 4.39 4.15 2yrfB1 THR 204 HB 0.06 0.25 0.33 -0.04 4.32 4.92 2yrfB1 THR 204 HG23 0.06 -0.01 -0.21 -0.04 1.22 1.02 2yrfB1 ALA 205 H 0.08 0.67 0.01 -0.55 8.40 8.61 2yrfB1 ALA 205 HA 0.04 0.00 0.23 -0.75 4.34 3.85 2yrfB1 ALA 205 HB3 0.05 0.07 -0.01 -0.04 1.41 1.48 2yrfB1 TRP 206 H 0.30 0.09 -0.92 -0.55 7.97 6.90 2yrfB1 TRP 206 HA 0.00 0.09 0.44 -0.75 4.62 4.40 2yrfB1 TRP 206 HB2 -0.00 0.03 0.02 -0.04 3.23 3.23 2yrfB1 TRP 206 HB3 0.01 0.14 -0.01 -0.04 3.23 3.33 2yrfB1 TRP 206 HD1 0.00 0.00 0.03 -0.04 7.22 7.20 2yrfB1 TRP 206 HE1 0.00 0.02 -0.02 -0.04 10.20 10.15 2yrfB1 TRP 206 HE3 0.02 0.15 0.07 -0.04 7.59 7.79 2yrfB1 TRP 206 HZ2 0.00 0.01 -0.04 -0.04 7.44 7.38 2yrfB1 TRP 206 HZ3 0.02 -0.13 -0.01 -0.04 7.13 6.97 2yrfB1 TRP 206 HH2 0.01 -0.00 -0.04 -0.04 7.19 7.12 2yrfB1 GLU 207 H 0.21 0.47 0.04 -0.55 8.60 8.77 2yrfB1 GLU 207 HA -0.75 0.13 0.66 -0.75 4.29 3.56 2yrfB1 GLU 207 HB2 -0.15 -0.04 0.08 -0.04 2.09 1.94 2yrfB1 GLU 207 HB3 0.10 0.10 0.15 -0.04 1.99 2.29 2yrfB1 GLU 207 HG2 0.10 0.10 0.14 -0.04 2.34 2.65 2yrfB1 GLU 207 HG3 0.12 0.05 -0.22 -0.04 2.34 2.25 2yrfB1 LEU 208 H 0.00 0.52 0.01 -0.55 8.37 8.36 2yrfB1 LEU 208 HA -0.07 -0.02 0.27 -0.75 4.35 3.78 2yrfB1 LEU 208 HB2 -0.01 0.11 -0.07 -0.04 1.64 1.63 2yrfB1 LEU 208 HB3 -0.05 0.14 -0.20 -0.04 1.64 1.49 2yrfB1 LEU 208 HG -0.04 0.06 -0.16 -0.04 1.64 1.46 2yrfB1 LEU 208 HD13 -0.21 -0.03 -0.08 -0.04 0.93 0.57 2yrfB1 LEU 208 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.73 2yrfB1 MET 209 H -0.08 0.18 -0.83 -0.55 8.47 7.20 2yrfB1 MET 209 HA -0.05 0.12 0.45 -0.75 4.52 4.28 2yrfB1 MET 209 HB2 -0.07 0.10 0.13 -0.04 2.15 2.26 2yrfB1 MET 209 HB3 -0.04 -0.06 -0.02 -0.04 2.03 1.87 2yrfB1 MET 209 HG2 -0.02 -0.09 -0.02 -0.04 2.63 2.46 2yrfB1 MET 209 HG3 0.02 0.39 0.11 -0.04 2.56 3.04 2yrfB1 MET 209 HE3 -0.03 -0.00 0.02 -0.04 2.10 2.04 2yrfB1 GLN 210 H -0.26 0.34 -0.06 -0.55 8.47 7.95 2yrfB1 GLN 210 HA -0.16 0.01 0.44 -0.75 4.36 3.90 2yrfB1 GLN 210 HB2 -0.32 0.08 0.27 -0.04 2.15 2.14 2yrfB1 GLN 210 HB3 -0.26 -0.06 0.07 -0.04 2.02 1.72 2yrfB1 GLN 210 HG2 -0.69 0.31 0.26 -0.04 2.40 2.25 2yrfB1 GLN 210 HG3 -1.17 -0.12 0.10 -0.04 2.39 1.15 2yrfB1 GLN 210 HE21 -0.07 -0.02 0.01 -0.04 6.97 6.85 2yrfB1 GLN 210 HE22 -0.44 -0.04 0.01 -0.04 7.69 7.18 2yrfB1 GLY 211 H -0.05 0.49 -0.16 -0.55 8.43 8.16 2yrfB1 GLY 211 HA2 0.00 0.06 0.38 -0.51 4.01 3.93 2yrfB1 GLY 211 HA3 0.13 -0.09 0.27 -0.51 4.01 3.82 2yrfB1 GLY 212 H -0.04 0.53 -0.93 -0.55 8.43 7.44 2yrfB1 GLY 212 HA2 -0.03 0.05 0.28 -0.51 4.01 3.80 2yrfB1 GLY 212 HA3 -0.02 -0.05 0.32 -0.51 4.01 3.75 2yrfB1 ILE 213 H -0.03 0.64 -0.26 -0.55 8.25 8.05 2yrfB1 ILE 213 HA -0.04 0.08 0.58 -0.75 4.18 4.05 2yrfB1 ILE 213 HB -0.07 -0.10 -0.01 -0.04 1.89 1.67 2yrfB1 ILE 213 HG12 -0.01 0.03 -0.19 -0.04 1.49 1.28 2yrfB1 ILE 213 HG13 -0.20 -0.22 -0.07 -0.04 1.21 0.68 2yrfB1 ILE 213 HG23 -0.10 -0.01 -0.15 -0.04 0.93 0.63 2yrfB1 ILE 213 HD13 0.02 0.02 -0.13 -0.04 0.88 0.75 2yrfB1 ASP 214 H -0.07 0.20 0.17 -0.55 8.40 8.15 2yrfB1 ASP 214 HA -0.07 0.03 0.41 -0.75 4.63 4.25 2yrfB1 ASP 214 HB2 -0.08 0.10 0.25 -0.04 2.71 2.94 2yrfB1 ASP 214 HB3 -0.03 -0.08 0.29 -0.04 2.70 2.84 2yrfB1 VAL 215 H -0.04 0.23 0.27 -0.55 8.24 8.15 2yrfB1 VAL 215 HA -0.08 0.37 1.07 -0.75 4.13 4.74 2yrfB1 VAL 215 HB -0.05 0.02 -0.05 -0.04 2.12 2.01 2yrfB1 VAL 215 HG13 -0.07 -0.05 -0.21 -0.04 0.97 0.60 2yrfB1 VAL 215 HG23 -0.06 0.05 -0.40 -0.04 0.95 0.50 2yrfB1 THR 216 H -0.31 0.48 0.31 -0.55 8.28 8.22 2yrfB1 THR 216 HA -0.16 0.12 0.81 -0.75 4.39 4.41 2yrfB1 THR 216 HB -1.31 -0.00 0.03 -0.04 4.32 2.99 2yrfB1 THR 216 HG23 -0.27 -0.00 -0.13 -0.04 1.22 0.78 2yrfB1 LEU 217 H -0.10 0.17 0.12 -0.55 8.37 8.01 2yrfB1 LEU 217 HA -0.06 0.29 0.85 -0.75 4.35 4.67 2yrfB1 LEU 217 HB2 -0.03 0.02 0.09 -0.04 1.64 1.68 2yrfB1 LEU 217 HB3 -0.02 -0.03 -0.06 -0.04 1.64 1.49 2yrfB1 LEU 217 HG -0.01 -0.00 -0.06 -0.04 1.64 1.53 2yrfB1 LEU 217 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2yrfB1 LEU 217 HD23 -0.00 0.12 -0.06 -0.04 0.89 0.90 2yrfB1 ILE 218 H -0.01 0.58 0.35 -0.55 8.25 8.63 2yrfB1 ILE 218 HA 0.00 0.17 0.74 -0.75 4.18 4.33 2yrfB1 ILE 218 HB 0.02 -0.03 -0.01 -0.04 1.89 1.83 2yrfB1 ILE 218 HG12 0.06 0.11 -0.32 -0.04 1.49 1.30 2yrfB1 ILE 218 HG13 0.03 -0.20 -0.23 -0.04 1.21 0.76 2yrfB1 ILE 218 HG23 0.05 0.03 -0.30 -0.04 0.93 0.67 2yrfB1 ILE 218 HD13 0.04 -0.01 -0.28 -0.04 0.88 0.60 2yrfB1 THR 219 H 0.01 0.21 0.11 -0.55 8.28 8.06 2yrfB1 THR 219 HA 0.00 0.02 0.68 -0.75 4.39 4.34 2yrfB1 THR 219 HB 0.00 -0.04 0.12 -0.04 4.32 4.37 2yrfB1 THR 219 HG23 0.00 0.05 0.03 -0.04 1.22 1.26 2yrfB1 ASP 220 H 0.00 0.15 0.19 -0.55 8.40 8.20 2yrfB1 ASP 220 HA 0.01 0.09 0.38 -0.75 4.63 4.36 2yrfB1 ASP 220 HB2 -0.00 0.09 0.13 -0.04 2.71 2.88 2yrfB1 ASP 220 HB3 0.00 0.08 0.14 -0.04 2.70 2.88 2yrfB1 SER 221 H 0.01 0.05 -0.43 -0.55 8.46 7.54 2yrfB1 SER 221 HA 0.01 0.10 0.42 -0.75 4.49 4.26 2yrfB1 SER 221 HB2 0.02 0.07 0.10 -0.04 3.95 4.10 2yrfB1 SER 221 HB3 0.01 0.06 0.11 -0.04 3.93 4.07 2yrfB1 MET 222 H 0.02 0.34 -0.66 -0.55 8.47 7.62 2yrfB1 MET 222 HA 0.05 0.21 0.93 -0.75 4.52 4.95 2yrfB1 MET 222 HB2 0.02 0.08 -0.04 -0.04 2.15 2.16 2yrfB1 MET 222 HB3 0.03 0.01 0.11 -0.04 2.03 2.14 2yrfB1 MET 222 HG2 0.04 0.12 -0.18 -0.04 2.63 2.57 2yrfB1 MET 222 HG3 0.02 -0.14 -0.30 -0.04 2.56 2.10 2yrfB1 MET 222 HE3 0.03 0.03 -0.01 -0.04 2.10 2.11 2yrfB1 ALA 223 H 0.01 0.29 0.03 -0.55 8.40 8.19 2yrfB1 ALA 223 HA -0.03 0.12 0.34 -0.75 4.34 4.01 2yrfB1 ALA 223 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 2yrfB1 ALA 224 H 0.03 0.09 -0.10 -0.55 8.40 7.88 2yrfB1 ALA 224 HA 0.03 0.13 0.32 -0.75 4.34 4.06 2yrfB1 ALA 224 HB3 0.15 0.01 0.02 -0.04 1.41 1.55 2yrfB1 HIS 225 H 0.12 0.06 -0.26 -0.55 8.41 7.78 2yrfB1 HIS 225 HA -0.01 0.07 0.36 -0.75 4.63 4.29 2yrfB1 HIS 225 HB2 0.00 -0.01 0.08 -0.04 3.26 3.29 2yrfB1 HIS 225 HB3 -0.02 0.03 0.07 -0.04 3.20 3.24 2yrfB1 HIS 225 HD2 -0.01 -0.05 0.12 -0.04 6.97 6.99 2yrfB1 HIS 225 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 2yrfB1 THR 226 H -0.06 0.66 -0.14 -0.55 8.28 8.20 2yrfB1 THR 226 HA -0.26 -0.02 0.37 -0.75 4.39 3.73 2yrfB1 THR 226 HB -0.14 0.08 0.07 -0.04 4.32 4.29 2yrfB1 THR 226 HG23 -0.30 -0.01 -0.15 -0.04 1.22 0.72 2yrfB1 MET 227 H -0.27 0.54 -0.25 -0.55 8.47 7.95 2yrfB1 MET 227 HA -0.37 -0.06 0.32 -0.75 4.52 3.66 2yrfB1 MET 227 HB2 -1.07 0.13 0.15 -0.04 2.15 1.31 2yrfB1 MET 227 HB3 -0.99 0.04 -0.02 -0.04 2.03 1.02 2yrfB1 MET 227 HG2 -0.27 -0.04 -0.04 -0.04 2.63 2.24 2yrfB1 MET 227 HG3 -0.25 0.41 -0.02 -0.04 2.56 2.66 2yrfB1 MET 227 HE3 -0.00 -0.03 -0.09 -0.04 2.10 1.94 2yrfB1 LYS 228 H -0.31 0.34 -0.13 -0.55 8.42 7.77 2yrfB1 LYS 228 HA -0.08 0.12 0.52 -0.75 4.32 4.12 2yrfB1 LYS 228 HB2 0.18 -0.01 0.10 -0.04 1.87 2.10 2yrfB1 LYS 228 HB3 0.12 -0.05 0.15 -0.04 1.79 1.97 2yrfB1 LYS 228 HG2 0.10 0.04 -0.06 -0.04 1.46 1.50 2yrfB1 LYS 228 HG3 0.26 0.01 0.02 -0.04 1.46 1.70 2yrfB1 LYS 228 HD2 0.10 -0.02 -0.02 -0.04 1.69 1.71 2yrfB1 LYS 228 HD3 0.15 -0.05 -0.01 -0.04 1.68 1.72 2yrfB1 LYS 228 HE2 0.15 0.00 -0.06 -0.04 2.99 3.05 2yrfB1 LYS 228 HE3 0.08 0.04 -0.12 -0.04 2.99 2.95 2yrfB1 GLU 229 H -0.06 0.50 0.12 -0.55 8.60 8.61 2yrfB1 GLU 229 HA -0.02 0.02 0.41 -0.75 4.29 3.95 2yrfB1 GLU 229 HB2 -0.30 0.11 0.15 -0.04 2.09 2.01 2yrfB1 GLU 229 HB3 -0.23 -0.01 -0.03 -0.04 1.99 1.69 2yrfB1 GLU 229 HG2 -0.09 -0.07 -0.01 -0.04 2.34 2.13 2yrfB1 GLU 229 HG3 -0.04 0.01 0.01 -0.04 2.34 2.28 2yrfB1 LYS 230 H -0.20 0.54 -0.06 -0.55 8.42 8.15 2yrfB1 LYS 230 HA -0.10 0.11 0.66 -0.75 4.32 4.23 2yrfB1 LYS 230 HB2 -0.39 0.17 -0.00 -0.04 1.87 1.61 2yrfB1 LYS 230 HB3 -0.33 -0.03 -0.00 -0.04 1.79 1.38 2yrfB1 LYS 230 HG2 -0.17 -0.08 -0.01 -0.04 1.46 1.16 2yrfB1 LYS 230 HG3 -0.05 -0.07 -0.04 -0.04 1.46 1.26 2yrfB1 LYS 230 HD2 0.06 0.00 -0.04 -0.04 1.69 1.67 2yrfB1 LYS 230 HD3 -0.05 0.13 -0.17 -0.04 1.68 1.54 2yrfB1 LYS 230 HE2 -0.07 -0.04 -0.12 -0.04 2.99 2.72 2yrfB1 LYS 230 HE3 0.02 -0.05 -0.07 -0.04 2.99 2.85 2yrfB1 GLN 231 H -0.16 0.24 -0.42 -0.55 8.47 7.59 2yrfB1 GLN 231 HA -0.11 0.16 0.36 -0.75 4.36 4.01 2yrfB1 GLN 231 HB2 -0.06 0.11 -0.20 -0.04 2.15 1.95 2yrfB1 GLN 231 HB3 -0.05 -0.07 0.20 -0.04 2.02 2.05 2yrfB1 GLN 231 HG2 -0.04 0.13 -0.08 -0.04 2.40 2.36 2yrfB1 GLN 231 HG3 -0.02 -0.09 -0.02 -0.04 2.39 2.21 2yrfB1 GLN 231 HE21 0.02 -0.07 0.06 -0.04 6.97 6.95 2yrfB1 GLN 231 HE22 -0.01 0.21 0.12 -0.04 7.69 7.97 2yrfB1 ILE 232 H -0.24 0.16 0.04 -0.55 8.25 7.66 2yrfB1 ILE 232 HA -0.21 0.03 0.58 -0.75 4.18 3.82 2yrfB1 ILE 232 HB -0.27 0.10 -0.07 -0.04 1.89 1.61 2yrfB1 ILE 232 HG12 -0.23 -0.05 0.00 -0.04 1.49 1.17 2yrfB1 ILE 232 HG13 -0.13 0.06 -0.34 -0.04 1.21 0.76 2yrfB1 ILE 232 HG23 -0.48 -0.01 -0.22 -0.04 0.93 0.18 2yrfB1 ILE 232 HD13 -0.13 -0.01 -0.13 -0.04 0.88 0.57 2yrfB1 SER 233 H -0.10 0.20 0.36 -0.55 8.46 8.38 2yrfB1 SER 233 HA -0.01 0.16 0.62 -0.75 4.49 4.50 2yrfB1 SER 233 HB2 -0.01 -0.07 0.01 -0.04 3.95 3.83 2yrfB1 SER 233 HB3 0.04 -0.01 0.07 -0.04 3.93 3.99 2yrfB1 ALA 234 H -0.06 0.33 0.15 -0.55 8.40 8.27 2yrfB1 ALA 234 HA 0.03 0.22 0.62 -0.75 4.34 4.46 2yrfB1 ALA 234 HB3 0.20 0.01 -0.10 -0.04 1.41 1.48 2yrfB1 VAL 235 H 0.01 0.76 0.36 -0.55 8.24 8.82 2yrfB1 VAL 235 HA -0.00 0.16 1.18 -0.75 4.13 4.72 2yrfB1 VAL 235 HB 0.09 -0.04 0.18 -0.04 2.12 2.31 2yrfB1 VAL 235 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.85 2yrfB1 VAL 235 HG23 0.09 0.02 -0.19 -0.04 0.95 0.82 2yrfB1 ILE 236 H -0.01 0.71 0.36 -0.55 8.25 8.76 2yrfB1 ILE 236 HA -0.11 0.23 0.98 -0.75 4.18 4.53 2yrfB1 ILE 236 HB 0.26 0.08 -0.24 -0.04 1.89 1.95 2yrfB1 ILE 236 HG12 -0.01 -0.07 -0.11 -0.04 1.49 1.25 2yrfB1 ILE 236 HG13 0.10 0.01 -0.02 -0.04 1.21 1.25 2yrfB1 ILE 236 HG23 0.09 -0.02 -0.08 -0.04 0.93 0.88 2yrfB1 ILE 236 HD13 0.12 0.04 -0.06 -0.04 0.88 0.93 2yrfB1 VAL 237 H -0.19 0.62 0.37 -0.55 8.24 8.48 2yrfB1 VAL 237 HA -0.03 0.12 0.94 -0.75 4.13 4.40 2yrfB1 VAL 237 HB 0.02 -0.15 0.16 -0.04 2.12 2.11 2yrfB1 VAL 237 HG13 -0.02 -0.00 -0.17 -0.04 0.97 0.73 2yrfB1 VAL 237 HG23 -0.11 0.04 -0.16 -0.04 0.95 0.67 2yrfB1 GLY 238 H 0.00 0.17 0.17 -0.55 8.43 8.24 2yrfB1 GLY 238 HA2 -0.03 0.03 0.97 -0.51 4.01 4.46 2yrfB1 GLY 238 HA3 -0.02 0.01 0.44 -0.51 4.01 3.93 2yrfB1 ALA 239 H -0.05 0.10 0.00 -0.55 8.40 7.91 2yrfB1 ALA 239 HA -0.01 0.01 0.24 -0.75 4.34 3.82 2yrfB1 ALA 239 HB3 -0.14 -0.02 -0.01 -0.04 1.41 1.20 2yrfB1 ASP 240 H -0.08 0.22 0.44 -0.55 8.40 8.44 2yrfB1 ASP 240 HA -0.06 0.05 0.89 -0.75 4.63 4.76 2yrfB1 ASP 240 HB2 -0.09 0.22 0.08 -0.04 2.71 2.87 2yrfB1 ASP 240 HB3 -0.25 -0.03 -0.06 -0.04 2.70 2.31 2yrfB1 ARG 241 H -0.13 -0.05 0.34 -0.55 8.46 8.08 2yrfB1 ARG 241 HA -0.16 0.29 0.52 -0.75 4.34 4.23 2yrfB1 ARG 241 HB2 -0.14 0.18 0.11 -0.04 1.90 2.00 2yrfB1 ARG 241 HB3 -0.14 -0.08 0.05 -0.04 1.80 1.59 2yrfB1 ARG 241 HG2 -0.10 0.01 -0.20 -0.04 1.67 1.34 2yrfB1 ARG 241 HG3 -0.09 0.01 0.04 -0.04 1.67 1.60 2yrfB1 ARG 241 HD2 -0.09 -0.09 -0.08 -0.04 3.22 2.93 2yrfB1 ARG 241 HD3 -0.06 -0.02 -0.07 -0.04 3.22 3.03 2yrfB1 ILE 242 H -0.25 0.50 0.32 -0.55 8.25 8.28 2yrfB1 ILE 242 HA -0.17 0.13 1.10 -0.75 4.18 4.48 2yrfB1 ILE 242 HB -0.92 -0.01 0.00 -0.04 1.89 0.92 2yrfB1 ILE 242 HG12 -0.44 0.03 -0.12 -0.04 1.49 0.93 2yrfB1 ILE 242 HG13 -0.29 -0.13 -0.22 -0.04 1.21 0.52 2yrfB1 ILE 242 HG23 -0.15 0.05 -0.24 -0.04 0.93 0.55 2yrfB1 ILE 242 HD13 -0.76 0.10 -0.23 -0.04 0.88 -0.06 2yrfB1 ALA 243 H -0.05 0.83 0.17 -0.55 8.40 8.80 2yrfB1 ALA 243 HA -0.01 0.36 0.66 -0.75 4.34 4.59 2yrfB1 ALA 243 HB3 -0.01 -0.03 -0.18 -0.04 1.41 1.15 2yrfB1 LYS 244 H 0.01 0.41 0.11 -0.55 8.42 8.40 2yrfB1 LYS 244 HA 0.06 0.02 0.23 -0.75 4.32 3.88 2yrfB1 LYS 244 HB2 -0.00 0.05 0.36 -0.04 1.87 2.23 2yrfB1 LYS 244 HB3 0.01 0.49 0.36 -0.04 1.79 2.61 2yrfB1 LYS 244 HG2 0.01 0.01 0.09 -0.04 1.46 1.52 2yrfB1 LYS 244 HG3 0.02 -0.09 0.11 -0.04 1.46 1.46 2yrfB1 LYS 244 HD2 0.02 -0.05 0.13 -0.04 1.69 1.74 2yrfB1 LYS 244 HD3 -0.01 0.07 0.13 -0.04 1.68 1.84 2yrfB1 LYS 244 HE2 0.02 0.05 0.10 -0.04 2.99 3.12 2yrfB1 LYS 244 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 2yrfB1 ASN 245 H 0.04 -0.03 -0.90 -0.55 8.53 7.08 2yrfB1 ASN 245 HA 0.00 0.22 0.92 -0.75 4.76 5.14 2yrfB1 ASN 245 HB2 -0.06 -0.03 0.20 -0.04 2.88 2.94 2yrfB1 ASN 245 HB3 0.02 0.17 -0.16 -0.04 2.79 2.78 2yrfB1 ASN 245 HD21 0.14 -0.14 0.07 -0.04 7.03 7.06 2yrfB1 ASN 245 HD22 0.12 0.11 0.07 -0.04 7.74 8.00 2yrfB1 GLY 246 H 0.05 0.62 0.04 -0.55 8.43 8.59 2yrfB1 GLY 246 HA2 -0.08 0.09 0.28 -0.51 4.01 3.79 2yrfB1 GLY 246 HA3 -0.06 0.20 0.87 -0.51 4.01 4.51 2yrfB1 ASP 247 H 0.07 0.06 -0.23 -0.55 8.40 7.75 2yrfB1 ASP 247 HA 0.01 0.13 0.51 -0.75 4.63 4.53 2yrfB1 ASP 247 HB2 0.02 -0.06 0.15 -0.04 2.71 2.78 2yrfB1 ASP 247 HB3 -0.02 0.04 0.03 -0.04 2.70 2.71 2yrfB1 THR 248 H -0.03 0.44 0.38 -0.55 8.28 8.52 2yrfB1 THR 248 HA -0.09 0.14 0.98 -0.75 4.39 4.66 2yrfB1 THR 248 HB -0.00 -0.11 -0.10 -0.04 4.32 4.07 2yrfB1 THR 248 HG23 -0.12 -0.01 -0.04 -0.04 1.22 1.01 2yrfB1 ALA 249 H -0.08 0.72 0.39 -0.55 8.40 8.88 2yrfB1 ALA 249 HA -0.02 0.26 0.99 -0.75 4.34 4.82 2yrfB1 ALA 249 HB3 -0.09 0.00 0.07 -0.04 1.41 1.35 2yrfB1 ASN 250 H 0.08 0.36 0.17 -0.55 8.53 8.59 2yrfB1 ASN 250 HA 0.14 0.15 0.85 -0.75 4.76 5.14 2yrfB1 ASN 250 HB2 0.07 -0.06 -0.32 -0.04 2.88 2.53 2yrfB1 ASN 250 HB3 0.12 -0.01 -0.09 -0.04 2.79 2.76 2yrfB1 ASN 250 HD21 0.05 -0.09 0.04 -0.04 7.03 6.99 2yrfB1 ASN 250 HD22 0.10 0.03 -0.12 -0.04 7.74 7.71 2yrfB1 LYS 251 H 0.17 0.13 0.13 -0.55 8.42 8.30 2yrfB1 LYS 251 HA -0.23 0.26 0.55 -0.75 4.32 4.15 2yrfB1 LYS 251 HB2 -0.00 -0.02 0.18 -0.04 1.87 1.98 2yrfB1 LYS 251 HB3 0.02 -0.09 -0.00 -0.04 1.79 1.67 2yrfB1 LYS 251 HG2 -0.05 -0.10 -0.05 -0.04 1.46 1.22 2yrfB1 LYS 251 HG3 -0.14 0.21 0.02 -0.04 1.46 1.51 2yrfB1 LYS 251 HD2 -0.08 -0.13 0.09 -0.04 1.69 1.53 2yrfB1 LYS 251 HD3 -0.13 0.00 0.05 -0.04 1.68 1.56 2yrfB1 LYS 251 HE2 -0.53 0.37 0.29 -0.04 2.99 3.08 2yrfB1 LYS 251 HE3 -0.36 -0.11 0.17 -0.04 2.99 2.65 2yrfB1 ILE 252 H -0.26 0.71 0.13 -0.55 8.25 8.28 2yrfB1 ILE 252 HA -0.01 -0.13 0.27 -0.75 4.18 3.57 2yrfB1 ILE 252 HB -0.14 0.04 -0.40 -0.04 1.89 1.35 2yrfB1 ILE 252 HG12 -0.12 0.14 -0.04 -0.04 1.49 1.43 2yrfB1 ILE 252 HG13 -0.06 -0.06 -0.31 -0.04 1.21 0.75 2yrfB1 ILE 252 HG23 -0.16 0.05 0.10 -0.04 0.93 0.88 2yrfB1 ILE 252 HD13 -0.04 -0.05 -0.07 -0.04 0.88 0.68 2yrfB1 GLY 253 H 0.04 0.02 0.14 -0.55 8.43 8.09 2yrfB1 GLY 253 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 2yrfB1 GLY 253 HA3 0.01 0.26 0.87 -0.51 4.01 4.65 2yrfB1 THR 254 H 0.08 0.52 -0.08 -0.55 8.28 8.25 2yrfB1 THR 254 HA 0.16 0.11 0.32 -0.75 4.39 4.23 2yrfB1 THR 254 HB 0.14 -0.01 -0.06 -0.04 4.32 4.35 2yrfB1 THR 254 HG23 0.36 0.00 -0.18 -0.04 1.22 1.37 2yrfB1 TYR 255 H 0.17 0.04 -0.17 -0.55 8.29 7.77 2yrfB1 TYR 255 HA -0.10 0.12 0.27 -0.75 4.56 4.10 2yrfB1 TYR 255 HB2 -0.02 -0.08 -0.11 -0.04 3.06 2.81 2yrfB1 TYR 255 HB3 -0.02 -0.05 0.03 -0.04 2.98 2.90 2yrfB1 TYR 255 HD2 -0.06 -0.07 0.09 -0.04 7.15 7.08 2yrfB1 TYR 255 HE2 -0.04 0.02 0.05 -0.04 6.85 6.84 2yrfB1 GLY 256 H -0.01 0.11 -0.33 -0.55 8.43 7.66 2yrfB1 GLY 256 HA2 -0.28 0.13 0.54 -0.51 4.01 3.89 2yrfB1 GLY 256 HA3 -0.11 0.09 0.28 -0.51 4.01 3.76 2yrfB1 LEU 257 H -0.00 0.33 -0.14 -0.55 8.37 8.01 2yrfB1 LEU 257 HA 0.02 0.03 0.34 -0.75 4.35 3.98 2yrfB1 LEU 257 HB2 0.22 0.07 0.05 -0.04 1.64 1.94 2yrfB1 LEU 257 HB3 0.22 0.06 -0.02 -0.04 1.64 1.86 2yrfB1 LEU 257 HG 0.08 0.14 0.00 -0.04 1.64 1.81 2yrfB1 LEU 257 HD13 0.11 -0.00 -0.15 -0.04 0.93 0.85 2yrfB1 LEU 257 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 2yrfB1 ALA 258 H -0.24 0.20 -0.64 -0.55 8.40 7.17 2yrfB1 ALA 258 HA -0.96 0.10 0.43 -0.75 4.34 3.15 2yrfB1 ALA 258 HB3 -0.59 0.06 0.03 -0.04 1.41 0.87 2yrfB1 ILE 259 H -0.23 0.33 0.01 -0.55 8.25 7.81 2yrfB1 ILE 259 HA -0.13 0.07 0.42 -0.75 4.18 3.79 2yrfB1 ILE 259 HB -0.24 -0.04 0.22 -0.04 1.89 1.79 2yrfB1 ILE 259 HG12 -0.20 0.01 0.06 -0.04 1.49 1.32 2yrfB1 ILE 259 HG13 -0.37 0.12 0.15 -0.04 1.21 1.07 2yrfB1 ILE 259 HG23 -0.13 0.00 -0.11 -0.04 0.93 0.65 2yrfB1 ILE 259 HD13 -0.80 -0.04 -0.02 -0.04 0.88 -0.02 2yrfB1 LEU 260 H -0.08 0.82 -0.03 -0.55 8.37 8.54 2yrfB1 LEU 260 HA 0.04 0.01 0.35 -0.75 4.35 4.00 2yrfB1 LEU 260 HB2 0.01 0.16 0.10 -0.04 1.64 1.87 2yrfB1 LEU 260 HB3 0.11 0.07 -0.06 -0.04 1.64 1.71 2yrfB1 LEU 260 HG 0.26 0.05 -0.02 -0.04 1.64 1.89 2yrfB1 LEU 260 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2yrfB1 LEU 260 HD23 0.06 -0.04 -0.10 -0.04 0.89 0.77 2yrfB1 ALA 261 H 0.02 0.51 -0.21 -0.55 8.40 8.17 2yrfB1 ALA 261 HA 0.12 -0.01 0.25 -0.75 4.34 3.94 2yrfB1 ALA 261 HB3 0.08 0.07 0.12 -0.04 1.41 1.63 2yrfB1 ASN 262 H -0.04 0.64 -0.10 -0.55 8.53 8.48 2yrfB1 ASN 262 HA 0.00 -0.01 0.42 -0.75 4.76 4.42 2yrfB1 ASN 262 HB2 -0.06 0.06 0.21 -0.04 2.88 3.05 2yrfB1 ASN 262 HB3 -0.05 0.08 0.20 -0.04 2.79 2.97 2yrfB1 ASN 262 HD21 -0.02 -0.05 -0.02 -0.04 7.03 6.90 2yrfB1 ASN 262 HD22 -0.04 0.05 -0.28 -0.04 7.74 7.43 2yrfB1 ALA 263 H -0.04 0.55 -0.09 -0.55 8.40 8.28 2yrfB1 ALA 263 HA -0.10 -0.05 0.42 -0.75 4.34 3.85 2yrfB1 ALA 263 HB3 -0.18 -0.02 0.13 -0.04 1.41 1.29 2yrfB1 PHE 264 H 0.15 0.54 -0.16 -0.55 8.34 8.31 2yrfB1 PHE 264 HA -0.01 0.06 0.72 -0.75 4.62 4.63 2yrfB1 PHE 264 HB2 -0.02 0.02 -0.02 -0.04 3.15 3.09 2yrfB1 PHE 264 HB3 -0.02 0.04 0.01 -0.04 3.06 3.05 2yrfB1 PHE 264 HD2 -0.02 0.06 -0.11 -0.04 7.28 7.18 2yrfB1 PHE 264 HE2 -0.01 -0.11 -0.04 -0.04 7.38 7.19 2yrfB1 PHE 264 HZ 0.00 -0.09 -0.06 -0.04 7.32 7.14 2yrfB1 ASP 265 H 0.05 0.40 -0.35 -0.55 8.40 7.95 2yrfB1 ASP 265 HA 0.04 -0.01 0.38 -0.75 4.63 4.28 2yrfB1 ASP 265 HB2 0.01 -0.00 -0.04 -0.04 2.71 2.64 2yrfB1 ASP 265 HB3 0.04 0.10 0.02 -0.04 2.70 2.82 2yrfB1 ILE 266 H 0.06 0.28 -0.04 -0.55 8.25 8.00 2yrfB1 ILE 266 HA 0.04 0.23 0.82 -0.75 4.18 4.51 2yrfB1 ILE 266 HB 0.02 0.17 -0.09 -0.04 1.89 1.95 2yrfB1 ILE 266 HG12 0.08 -0.02 -0.11 -0.04 1.49 1.40 2yrfB1 ILE 266 HG13 0.05 -0.09 -0.35 -0.04 1.21 0.78 2yrfB1 ILE 266 HG23 0.04 0.05 -0.28 -0.04 0.93 0.71 2yrfB1 ILE 266 HD13 -0.02 -0.02 -0.27 -0.04 0.88 0.53 2yrfB1 PRO 267 HA -0.16 -0.01 0.54 -0.51 4.44 4.29 2yrfB1 PRO 267 HB2 -0.27 -0.02 0.11 -0.04 2.28 2.05 2yrfB1 PRO 267 HB3 -0.41 0.02 0.07 -0.04 2.02 1.66 2yrfB1 PRO 267 HG2 0.15 0.08 0.13 -0.04 2.03 2.35 2yrfB1 PRO 267 HG3 0.04 0.01 0.08 -0.04 2.03 2.13 2yrfB1 PRO 267 HD2 0.06 0.35 0.39 -0.04 3.68 4.43 2yrfB1 PRO 267 HD3 0.04 0.19 0.29 -0.04 3.65 4.13 2yrfB1 PHE 268 H -0.12 0.13 0.34 -0.55 8.34 8.14 2yrfB1 PHE 268 HA -0.14 0.14 0.89 -0.75 4.62 4.76 2yrfB1 PHE 268 HB2 -0.07 0.12 0.13 -0.04 3.15 3.30 2yrfB1 PHE 268 HB3 -0.08 -0.02 0.32 -0.04 3.06 3.23 2yrfB1 PHE 268 HD2 -0.01 0.02 -0.16 -0.04 7.28 7.08 2yrfB1 PHE 268 HE2 0.02 -0.09 -0.22 -0.04 7.38 7.05 2yrfB1 PHE 268 HZ 0.03 -0.14 -0.14 -0.04 7.32 7.03 2yrfB1 PHE 269 H -0.41 0.57 0.28 -0.55 8.34 8.24 2yrfB1 PHE 269 HA -0.02 0.27 1.16 -0.75 4.62 5.28 2yrfB1 PHE 269 HB2 0.00 0.01 0.13 -0.04 3.15 3.25 2yrfB1 PHE 269 HB3 -0.00 0.00 -0.01 -0.04 3.06 3.01 2yrfB1 PHE 269 HD2 0.16 0.06 -0.07 -0.04 7.28 7.39 2yrfB1 PHE 269 HE2 0.16 0.09 -0.16 -0.04 7.38 7.43 2yrfB1 PHE 269 HZ 0.08 0.05 -0.05 -0.04 7.32 7.36 2yrfB1 VAL 270 H 0.13 0.60 0.42 -0.55 8.24 8.84 2yrfB1 VAL 270 HA -0.06 0.12 0.93 -0.75 4.13 4.36 2yrfB1 VAL 270 HB -0.00 0.01 0.11 -0.04 2.12 2.20 2yrfB1 VAL 270 HG13 -0.05 -0.03 -0.12 -0.04 0.97 0.74 2yrfB1 VAL 270 HG23 0.05 0.01 -0.17 -0.04 0.95 0.81 2yrfB1 ALA 271 H -0.03 0.32 0.30 -0.55 8.40 8.45 2yrfB1 ALA 271 HA -0.01 0.32 1.12 -0.75 4.34 5.02 2yrfB1 ALA 271 HB3 -0.03 0.01 -0.08 -0.04 1.41 1.26 2yrfB1 ALA 272 H 0.01 0.58 0.18 -0.55 8.40 8.62 2yrfB1 ALA 272 HA -0.05 0.16 0.90 -0.75 4.34 4.59 2yrfB1 ALA 272 HB3 -0.16 -0.04 -0.14 -0.04 1.41 1.03 2yrfB1 PRO 273 HA 0.01 0.04 0.50 -0.51 4.44 4.48 2yrfB1 PRO 273 HB2 -0.12 -0.05 0.06 -0.04 2.28 2.13 2yrfB1 PRO 273 HB3 -0.06 0.14 0.10 -0.04 2.02 2.16 2yrfB1 PRO 273 HG2 -0.15 -0.15 -0.01 -0.04 2.03 1.67 2yrfB1 PRO 273 HG3 -0.11 0.07 0.03 -0.04 2.03 1.99 2yrfB1 PRO 273 HD2 -0.07 0.09 0.19 -0.04 3.68 3.85 2yrfB1 PRO 273 HD3 -0.04 0.18 0.11 -0.04 3.65 3.86 2yrfB1 LEU 274 H 0.01 0.13 0.19 -0.55 8.37 8.16 2yrfB1 LEU 274 HA 0.38 0.13 0.33 -0.75 4.35 4.43 2yrfB1 LEU 274 HB2 -0.05 -0.04 0.17 -0.04 1.64 1.68 2yrfB1 LEU 274 HB3 0.05 0.07 -0.04 -0.04 1.64 1.68 2yrfB1 LEU 274 HG -0.67 0.02 -0.00 -0.04 1.64 0.95 2yrfB1 LEU 274 HD13 -0.30 -0.01 -0.02 -0.04 0.93 0.56 2yrfB1 LEU 274 HD23 -0.40 0.03 -0.05 -0.04 0.89 0.43 2yrfB1 SER 275 H -0.21 0.03 -0.27 -0.55 8.46 7.47 2yrfB1 SER 275 HA -0.51 0.14 0.34 -0.75 4.49 3.71 2yrfB1 SER 275 HB2 -2.79 0.05 -0.00 -0.04 3.95 1.16 2yrfB1 SER 275 HB3 -1.38 0.03 0.04 -0.04 3.93 2.57 2yrfB1 THR 276 H -0.15 0.28 -0.48 -0.55 8.28 7.38 2yrfB1 THR 276 HA -0.19 0.02 0.18 -0.75 4.39 3.64 2yrfB1 THR 276 HB -0.20 0.13 -0.15 -0.04 4.32 4.06 2yrfB1 THR 276 HG23 -0.17 -0.03 -0.30 -0.04 1.22 0.69 2yrfB1 PHE 277 H 0.12 0.31 -1.12 -0.55 8.34 7.09 2yrfB1 PHE 277 HA -0.08 -0.03 0.84 -0.75 4.62 4.60 2yrfB1 PHE 277 HB2 -0.01 0.36 0.09 -0.04 3.15 3.54 2yrfB1 PHE 277 HB3 -0.36 -0.11 -0.08 -0.04 3.06 2.46 2yrfB1 PHE 277 HD2 0.06 0.06 -0.13 -0.04 7.28 7.23 2yrfB1 PHE 277 HE2 0.07 0.02 -0.21 -0.04 7.38 7.23 2yrfB1 PHE 277 HZ 0.08 -0.01 -0.17 -0.04 7.32 7.18 2yrfB1 ASP 278 H 0.04 0.46 0.08 -0.55 8.40 8.44 2yrfB1 ASP 278 HA -0.05 0.12 0.74 -0.75 4.63 4.68 2yrfB1 ASP 278 HB2 -0.03 0.09 -0.09 -0.04 2.71 2.64 2yrfB1 ASP 278 HB3 -0.04 0.04 0.08 -0.04 2.70 2.73 2yrfB1 THR 279 H -0.19 0.24 0.04 -0.55 8.28 7.82 2yrfB1 THR 279 HA -0.06 0.04 0.46 -0.75 4.39 4.08 2yrfB1 THR 279 HB -0.32 0.01 0.09 -0.04 4.32 4.06 2yrfB1 THR 279 HG23 -0.07 0.01 -0.21 -0.04 1.22 0.92 2yrfB1 LYS 280 H -0.05 0.05 -0.30 -0.55 8.42 7.57 2yrfB1 LYS 280 HA -0.02 0.16 0.49 -0.75 4.32 4.20 2yrfB1 LYS 280 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.85 2yrfB1 LYS 280 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 2yrfB1 LYS 280 HG2 -0.00 0.01 0.15 -0.04 1.46 1.58 2yrfB1 LYS 280 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 2yrfB1 LYS 280 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 2yrfB1 LYS 280 HD3 0.00 0.00 0.03 -0.04 1.68 1.67 2yrfB1 LYS 280 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2yrfB1 LYS 280 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2yrfB1 VAL 281 H -0.02 0.27 -0.63 -0.55 8.24 7.31 2yrfB1 VAL 281 HA -0.01 0.21 0.77 -0.75 4.13 4.35 2yrfB1 VAL 281 HB -0.01 -0.01 0.09 -0.04 2.12 2.15 2yrfB1 VAL 281 HG13 -0.02 0.03 -0.24 -0.04 0.97 0.70 2yrfB1 VAL 281 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.75 2yrfB1 LYS 282 H 0.00 0.19 0.12 -0.55 8.42 8.18 2yrfB1 LYS 282 HA 0.01 0.23 0.70 -0.75 4.32 4.50 2yrfB1 LYS 282 HB2 0.01 -0.00 0.04 -0.04 1.87 1.88 2yrfB1 LYS 282 HB3 0.01 0.00 0.07 -0.04 1.79 1.84 2yrfB1 LYS 282 HG2 0.01 0.07 -0.09 -0.04 1.46 1.41 2yrfB1 LYS 282 HG3 0.00 0.01 -0.05 -0.04 1.46 1.39 2yrfB1 LYS 282 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2yrfB1 LYS 282 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 2yrfB1 LYS 282 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 2yrfB1 LYS 282 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2yrfB1 CYS 283 H 0.00 0.28 -0.06 -0.55 8.50 8.18 2yrfB1 CYS 283 HA 0.02 -0.01 0.33 -0.75 4.58 4.17 2yrfB1 CYS 283 HB2 0.01 -0.15 0.09 -0.04 2.97 2.88 2yrfB1 CYS 283 HB3 0.03 0.33 0.05 -0.04 2.97 3.34 2yrfB1 GLY 284 H -0.01 0.12 0.09 -0.55 8.43 8.08 2yrfB1 GLY 284 HA2 -0.04 0.18 0.34 -0.51 4.01 3.99 2yrfB1 GLY 284 HA3 -0.04 0.08 0.18 -0.51 4.01 3.71 2yrfB1 ALA 285 H -0.03 0.06 -0.07 -0.55 8.40 7.81 2yrfB1 ALA 285 HA -0.03 0.08 0.28 -0.75 4.34 3.92 2yrfB1 ALA 285 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 2yrfB1 ASP 286 H -0.02 -0.01 -1.28 -0.55 8.40 6.55 2yrfB1 ASP 286 HA -0.01 0.17 0.69 -0.75 4.63 4.73 2yrfB1 ASP 286 HB2 -0.01 -0.02 -0.02 -0.04 2.71 2.62 2yrfB1 ASP 286 HB3 -0.01 0.02 0.09 -0.04 2.70 2.76 2yrfB1 ILE 287 H -0.03 1.11 0.03 -0.55 8.25 8.82 2yrfB1 ILE 287 HA -0.04 0.18 0.73 -0.75 4.18 4.30 2yrfB1 ILE 287 HB -0.05 -0.03 0.08 -0.04 1.89 1.85 2yrfB1 ILE 287 HG12 -0.05 0.07 -0.12 -0.04 1.49 1.35 2yrfB1 ILE 287 HG13 -0.04 -0.03 -0.01 -0.04 1.21 1.09 2yrfB1 ILE 287 HG23 -0.10 -0.01 -0.25 -0.04 0.93 0.53 2yrfB1 ILE 287 HD13 -0.07 -0.05 -0.21 -0.04 0.88 0.51 2yrfB1 PRO 288 HA -0.01 0.02 0.27 -0.51 4.44 4.21 2yrfB1 PRO 288 HB2 -0.05 -0.03 -0.03 -0.04 2.28 2.14 2yrfB1 PRO 288 HB3 -0.01 0.03 -0.03 -0.04 2.02 1.96 2yrfB1 PRO 288 HG2 -0.02 0.05 0.03 -0.04 2.03 2.05 2yrfB1 PRO 288 HG3 -0.01 0.06 0.04 -0.04 2.03 2.07 2yrfB1 PRO 288 HD2 -0.05 0.09 0.12 -0.04 3.68 3.79 2yrfB1 PRO 288 HD3 -0.03 0.35 0.32 -0.04 3.65 4.26 2yrfB1 ILE 289 H 0.01 0.17 0.15 -0.55 8.25 8.03 2yrfB1 ILE 289 HA 0.01 0.04 0.83 -0.75 4.18 4.30 2yrfB1 ILE 289 HB 0.06 -0.01 0.18 -0.04 1.89 2.08 2yrfB1 ILE 289 HG12 0.00 0.02 -0.19 -0.04 1.49 1.27 2yrfB1 ILE 289 HG13 0.01 0.12 0.01 -0.04 1.21 1.31 2yrfB1 ILE 289 HG23 0.14 0.03 -0.01 -0.04 0.93 1.04 2yrfB1 ILE 289 HD13 0.04 -0.01 -0.21 -0.04 0.88 0.65 2yrfB1 GLU 290 H 0.07 0.09 0.18 -0.55 8.60 8.40 2yrfB1 GLU 290 HA 0.07 0.11 0.36 -0.75 4.29 4.08 2yrfB1 GLU 290 HB2 0.10 -0.11 0.18 -0.04 2.09 2.22 2yrfB1 GLU 290 HB3 0.44 -0.12 0.11 -0.04 1.99 2.39 2yrfB1 GLU 290 HG2 0.10 -0.01 -0.29 -0.04 2.34 2.11 2yrfB1 GLU 290 HG3 0.07 0.11 0.07 -0.04 2.34 2.56 2yrfB1 GLU 291 H 0.07 0.29 0.20 -0.55 8.60 8.61 2yrfB1 GLU 291 HA 0.03 0.18 1.03 -0.75 4.29 4.77 2yrfB1 GLU 291 HB2 0.08 -0.01 0.08 -0.04 2.09 2.20 2yrfB1 GLU 291 HB3 0.07 0.02 0.07 -0.04 1.99 2.11 2yrfB1 GLU 291 HG2 0.06 0.09 -0.13 -0.04 2.34 2.32 2yrfB1 GLU 291 HG3 0.09 0.02 -0.04 -0.04 2.34 2.37 2yrfB1 ARG 292 H -0.01 0.30 0.17 -0.55 8.46 8.36 2yrfB1 ARG 292 HA 0.02 0.20 0.91 -0.75 4.34 4.71 2yrfB1 ARG 292 HB2 -0.03 0.02 -0.00 -0.04 1.90 1.85 2yrfB1 ARG 292 HB3 -0.01 -0.01 0.13 -0.04 1.80 1.87 2yrfB1 ARG 292 HG2 0.01 0.08 -0.06 -0.04 1.67 1.66 2yrfB1 ARG 292 HG3 -0.01 -0.11 -0.10 -0.04 1.67 1.40 2yrfB1 ARG 292 HD2 -0.03 -0.04 0.00 -0.04 3.22 3.11 2yrfB1 ARG 292 HD3 -0.08 -0.04 -0.01 -0.04 3.22 3.04 2yrfB1 ASP 293 H 0.01 0.14 0.15 -0.55 8.40 8.15 2yrfB1 ASP 293 HA 0.02 0.11 0.38 -0.75 4.63 4.39 2yrfB1 ASP 293 HB2 0.01 0.07 0.14 -0.04 2.71 2.89 2yrfB1 ASP 293 HB3 0.00 0.02 0.14 -0.04 2.70 2.82 2yrfB1 PRO 294 HA 0.02 0.08 0.42 -0.51 4.44 4.46 2yrfB1 PRO 294 HB2 0.02 -0.01 0.09 -0.04 2.28 2.34 2yrfB1 PRO 294 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 2yrfB1 PRO 294 HG2 0.03 0.05 0.09 -0.04 2.03 2.17 2yrfB1 PRO 294 HG3 0.05 0.11 0.09 -0.04 2.03 2.24 2yrfB1 PRO 294 HD2 0.02 0.07 0.21 -0.04 3.68 3.94 2yrfB1 PRO 294 HD3 0.03 0.21 0.14 -0.04 3.65 3.99 2yrfB1 GLU 295 H 0.01 0.15 -0.19 -0.55 8.60 8.02 2yrfB1 GLU 295 HA 0.00 0.06 0.29 -0.75 4.29 3.89 2yrfB1 GLU 295 HB2 0.00 0.01 -0.03 -0.04 2.09 2.04 2yrfB1 GLU 295 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 2yrfB1 GLU 295 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 2yrfB1 GLU 295 HG3 0.01 0.04 0.01 -0.04 2.34 2.35 2yrfB1 GLU 296 H -0.00 0.26 -1.10 -0.55 8.60 7.22 2yrfB1 GLU 296 HA -0.02 0.09 0.50 -0.75 4.29 4.11 2yrfB1 GLU 296 HB2 -0.02 0.50 0.07 -0.04 2.09 2.60 2yrfB1 GLU 296 HB3 -0.03 -0.06 -0.06 -0.04 1.99 1.80 2yrfB1 GLU 296 HG2 -0.04 -0.07 -0.07 -0.04 2.34 2.12 2yrfB1 GLU 296 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.26 2yrfB1 VAL 297 H -0.01 0.48 0.10 -0.55 8.24 8.27 2yrfB1 VAL 297 HA -0.02 0.09 0.64 -0.75 4.13 4.08 2yrfB1 VAL 297 HB 0.01 0.08 0.04 -0.04 2.12 2.21 2yrfB1 VAL 297 HG13 0.00 -0.01 0.06 -0.04 0.97 0.98 2yrfB1 VAL 297 HG23 -0.02 0.01 0.00 -0.04 0.95 0.90 2yrfB1 ARG 298 H -0.00 0.10 -0.46 -0.55 8.46 7.55 2yrfB1 ARG 298 HA 0.00 0.20 0.67 -0.75 4.34 4.46 2yrfB1 ARG 298 HB2 0.00 -0.03 -0.01 -0.04 1.90 1.83 2yrfB1 ARG 298 HB3 0.00 -0.01 0.06 -0.04 1.80 1.81 2yrfB1 ARG 298 HG2 0.01 0.06 -0.25 -0.04 1.67 1.45 2yrfB1 ARG 298 HG3 0.01 0.05 -0.23 -0.04 1.67 1.45 2yrfB1 ARG 298 HD2 0.01 -0.02 -0.15 -0.04 3.22 3.02 2yrfB1 ARG 298 HD3 0.01 0.36 -0.12 -0.04 3.22 3.43 2yrfB1 GLN 299 H -0.01 0.38 -0.41 -0.55 8.47 7.88 2yrfB1 GLN 299 HA -0.01 -0.08 0.57 -0.75 4.36 4.09 2yrfB1 GLN 299 HB2 -0.00 0.04 -0.01 -0.04 2.15 2.13 2yrfB1 GLN 299 HB3 -0.01 0.01 -0.48 -0.04 2.02 1.50 2yrfB1 GLN 299 HG2 -0.01 -0.13 -0.45 -0.04 2.40 1.77 2yrfB1 GLN 299 HG3 -0.01 0.06 -1.04 -0.04 2.39 1.36 2yrfB1 GLN 299 HE21 -0.00 -0.03 -0.09 -0.04 6.97 6.80 2yrfB1 GLN 299 HE22 -0.01 0.27 -0.40 -0.04 7.69 7.51 2yrfB1 ILE 300 H -0.01 0.75 0.11 -0.55 8.25 8.55 2yrfB1 ILE 300 HA -0.02 0.16 0.79 -0.75 4.18 4.37 2yrfB1 ILE 300 HB -0.01 0.00 0.11 -0.04 1.89 1.95 2yrfB1 ILE 300 HG12 -0.01 0.21 -0.03 -0.04 1.49 1.62 2yrfB1 ILE 300 HG13 -0.01 -0.08 -0.46 -0.04 1.21 0.62 2yrfB1 ILE 300 HG23 -0.02 0.00 -0.04 -0.04 0.93 0.83 2yrfB1 ILE 300 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.77 2yrfB1 SER 301 H -0.02 0.22 0.05 -0.55 8.46 8.16 2yrfB1 SER 301 HA -0.02 0.06 0.34 -0.75 4.49 4.11 2yrfB1 SER 301 HB2 -0.02 0.06 -0.05 -0.04 3.95 3.90 2yrfB1 SER 301 HB3 -0.03 0.04 0.17 -0.04 3.93 4.07 2yrfB1 GLY 302 H -0.01 0.10 -0.18 -0.55 8.43 7.79 2yrfB1 GLY 302 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.75 2yrfB1 GLY 302 HA3 -0.01 0.15 0.50 -0.51 4.01 4.14 2yrfB1 VAL 303 H -0.01 0.54 -0.76 -0.55 8.24 7.46 2yrfB1 VAL 303 HA -0.01 0.06 0.52 -0.75 4.13 3.95 2yrfB1 VAL 303 HB -0.01 0.04 0.17 -0.04 2.12 2.28 2yrfB1 VAL 303 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.74 2yrfB1 VAL 303 HG23 -0.01 0.03 0.04 -0.04 0.95 0.98 2yrfB1 ARG 304 H -0.00 0.16 0.20 -0.55 8.46 8.26 2yrfB1 ARG 304 HA -0.00 0.09 0.68 -0.75 4.34 4.35 2yrfB1 ARG 304 HB2 -0.00 -0.04 0.20 -0.04 1.90 2.02 2yrfB1 ARG 304 HB3 -0.00 0.11 0.07 -0.04 1.80 1.93 2yrfB1 ARG 304 HG2 -0.00 0.04 0.06 -0.04 1.67 1.73 2yrfB1 ARG 304 HG3 -0.00 0.04 0.03 -0.04 1.67 1.70 2yrfB1 ARG 304 HD2 0.00 -0.04 0.08 -0.04 3.22 3.21 2yrfB1 ARG 304 HD3 -0.00 -0.02 0.05 -0.04 3.22 3.21 2yrfB1 THR 305 H -0.00 0.30 0.24 -0.55 8.28 8.27 2yrfB1 THR 305 HA -0.00 0.15 0.71 -0.75 4.39 4.49 2yrfB1 THR 305 HB -0.00 -0.04 -0.02 -0.04 4.32 4.22 2yrfB1 THR 305 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.02 2yrfB1 ALA 306 H 0.00 0.28 0.08 -0.55 8.40 8.21 2yrfB1 ALA 306 HA 0.00 0.20 0.81 -0.75 4.34 4.60 2yrfB1 ALA 306 HB3 0.00 0.01 -0.04 -0.04 1.41 1.34 2yrfB1 PRO 307 HA 0.00 0.00 0.54 -0.51 4.44 4.47 2yrfB1 PRO 307 HB2 0.00 0.12 0.08 -0.04 2.28 2.44 2yrfB1 PRO 307 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 2yrfB1 PRO 307 HG2 0.01 -0.01 0.16 -0.04 2.03 2.15 2yrfB1 PRO 307 HG3 0.00 0.02 0.10 -0.04 2.03 2.12 2yrfB1 PRO 307 HD2 0.01 0.09 0.21 -0.04 3.68 3.94 2yrfB1 PRO 307 HD3 0.00 0.13 0.15 -0.04 3.65 3.90 2yrfB1 SER 308 H 0.00 0.08 0.24 -0.55 8.46 8.23 2yrfB1 SER 308 HA 0.01 0.04 0.37 -0.75 4.49 4.15 2yrfB1 SER 308 HB2 0.00 -0.03 0.07 -0.04 3.95 3.96 2yrfB1 SER 308 HB3 0.00 0.04 0.15 -0.04 3.93 4.08 2yrfB1 ASN 309 H 0.01 0.08 0.07 -0.55 8.53 8.14 2yrfB1 ASN 309 HA 0.01 -0.04 0.31 -0.75 4.76 4.28 2yrfB1 ASN 309 HB2 0.01 -0.10 -0.23 -0.04 2.88 2.51 2yrfB1 ASN 309 HB3 0.01 0.58 -0.27 -0.04 2.79 3.07 2yrfB1 ASN 309 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 2yrfB1 ASN 309 HD22 0.00 -0.04 -0.00 -0.04 7.74 7.66 2yrfB1 VAL 310 H 0.01 0.58 -0.69 -0.55 8.24 7.59 2yrfB1 VAL 310 HA 0.01 0.02 0.44 -0.75 4.13 3.85 2yrfB1 VAL 310 HB 0.01 0.01 0.10 -0.04 2.12 2.20 2yrfB1 VAL 310 HG13 0.01 0.03 -0.08 -0.04 0.97 0.89 2yrfB1 VAL 310 HG23 0.01 0.03 -0.10 -0.04 0.95 0.84 2yrfB1 PRO 311 HA 0.02 -0.03 0.38 -0.51 4.44 4.30 2yrfB1 PRO 311 HB2 0.01 -0.02 0.04 -0.04 2.28 2.27 2yrfB1 PRO 311 HB3 0.01 0.00 0.08 -0.04 2.02 2.06 2yrfB1 PRO 311 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2yrfB1 PRO 311 HG3 0.01 0.07 0.13 -0.04 2.03 2.20 2yrfB1 PRO 311 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 2yrfB1 PRO 311 HD3 0.01 0.25 0.35 -0.04 3.65 4.22 2yrfB1 VAL 312 H 0.04 0.13 0.20 -0.55 8.24 8.06 2yrfB1 VAL 312 HA 0.07 0.23 0.97 -0.75 4.13 4.64 2yrfB1 VAL 312 HB 0.04 0.01 0.03 -0.04 2.12 2.16 2yrfB1 VAL 312 HG13 0.03 0.04 -0.23 -0.04 0.97 0.77 2yrfB1 VAL 312 HG23 0.05 -0.02 -0.12 -0.04 0.95 0.81 2yrfB1 PHE 313 H 0.17 0.26 0.17 -0.55 8.34 8.39 2yrfB1 PHE 313 HA 0.01 0.15 0.87 -0.75 4.62 4.89 2yrfB1 PHE 313 HB2 0.01 0.02 0.01 -0.04 3.15 3.15 2yrfB1 PHE 313 HB3 0.00 -0.01 0.13 -0.04 3.06 3.15 2yrfB1 PHE 313 HD2 0.01 -0.02 0.07 -0.04 7.28 7.30 2yrfB1 PHE 313 HE2 0.02 0.00 -0.01 -0.04 7.38 7.35 2yrfB1 PHE 313 HZ 0.02 0.00 0.01 -0.04 7.32 7.31 2yrfB1 ASN 314 H 0.14 0.17 -0.00 -0.55 8.53 8.29 2yrfB1 ASN 314 HA -0.19 0.22 0.91 -0.75 4.76 4.94 2yrfB1 ASN 314 HB2 -0.01 -0.02 -0.32 -0.04 2.88 2.50 2yrfB1 ASN 314 HB3 -0.00 0.15 0.06 -0.04 2.79 2.96 2yrfB1 ASN 314 HD21 -0.04 -0.06 -0.15 -0.04 7.03 6.73 2yrfB1 ASN 314 HD22 -0.02 0.30 -0.41 -0.04 7.74 7.57 2yrfB1 PRO 315 HA -0.10 0.25 0.81 -0.51 4.44 4.89 2yrfB1 PRO 315 HB2 -0.14 0.12 0.10 -0.04 2.28 2.32 2yrfB1 PRO 315 HB3 -0.31 0.05 0.12 -0.04 2.02 1.84 2yrfB1 PRO 315 HG2 -0.31 -0.04 0.10 -0.04 2.03 1.74 2yrfB1 PRO 315 HG3 -0.64 0.03 0.05 -0.04 2.03 1.42 2yrfB1 PRO 315 HD2 -0.57 0.21 -0.01 -0.04 3.68 3.26 2yrfB1 PRO 315 HD3 -1.73 0.06 -0.08 -0.04 3.65 1.87 2yrfB1 ALA 316 H 0.00 0.60 0.26 -0.55 8.40 8.72 2yrfB1 ALA 316 HA -0.33 0.15 0.69 -0.75 4.34 4.10 2yrfB1 ALA 316 HB3 -0.37 -0.01 0.06 -0.04 1.41 1.06 2yrfB1 PHE 317 H 0.09 0.30 0.01 -0.55 8.34 8.19 2yrfB1 PHE 317 HA -0.02 -0.00 0.60 -0.75 4.62 4.45 2yrfB1 PHE 317 HB2 -0.03 0.05 -0.14 -0.04 3.15 2.99 2yrfB1 PHE 317 HB3 -0.02 0.08 -0.27 -0.04 3.06 2.81 2yrfB1 PHE 317 HD2 -0.02 -0.04 -0.21 -0.04 7.28 6.97 2yrfB1 PHE 317 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 2yrfB1 PHE 317 HZ -0.02 0.05 -0.01 -0.04 7.32 7.29 2yrfB1 ASP 318 H 0.13 0.55 0.11 -0.55 8.40 8.64 2yrfB1 ASP 318 HA 0.04 0.27 0.71 -0.75 4.63 4.90 2yrfB1 ASP 318 HB2 0.08 0.01 0.20 -0.04 2.71 2.97 2yrfB1 ASP 318 HB3 0.06 0.09 0.01 -0.04 2.70 2.82 2yrfB1 ILE 319 H -0.18 0.23 0.14 -0.55 8.25 7.89 2yrfB1 ILE 319 HA -0.07 0.30 1.21 -0.75 4.18 4.87 2yrfB1 ILE 319 HB -0.21 -0.00 0.04 -0.04 1.89 1.67 2yrfB1 ILE 319 HG12 -0.05 0.11 -0.24 -0.04 1.49 1.26 2yrfB1 ILE 319 HG13 -0.05 -0.11 -0.60 -0.04 1.21 0.41 2yrfB1 ILE 319 HG23 -0.11 -0.02 -0.28 -0.04 0.93 0.48 2yrfB1 ILE 319 HD13 -0.05 -0.03 -0.36 -0.04 0.88 0.40 2yrfB1 THR 320 H -0.04 0.49 0.18 -0.55 8.28 8.36 2yrfB1 THR 320 HA -0.10 0.23 0.94 -0.75 4.39 4.71 2yrfB1 THR 320 HB 0.06 -0.05 0.08 -0.04 4.32 4.38 2yrfB1 THR 320 HG23 -0.13 0.04 -0.22 -0.04 1.22 0.88 2yrfB1 PRO 321 HA -0.05 -0.12 0.45 -0.51 4.44 4.20 2yrfB1 PRO 321 HB2 -0.12 0.01 -0.02 -0.04 2.28 2.10 2yrfB1 PRO 321 HB3 -0.10 0.02 0.08 -0.04 2.02 1.98 2yrfB1 PRO 321 HG2 -0.02 0.05 0.02 -0.04 2.03 2.04 2yrfB1 PRO 321 HG3 0.01 0.10 0.05 -0.04 2.03 2.15 2yrfB1 PRO 321 HD2 0.01 0.10 0.26 -0.04 3.68 4.01 2yrfB1 PRO 321 HD3 -0.37 0.24 0.18 -0.04 3.65 3.65 2yrfB1 HIS 322 H 0.08 0.02 0.06 -0.55 8.41 8.02 2yrfB1 HIS 322 HA -0.07 0.12 0.24 -0.75 4.63 4.17 2yrfB1 HIS 322 HB2 -0.03 0.07 0.20 -0.04 3.26 3.46 2yrfB1 HIS 322 HB3 -0.01 -0.25 -0.06 -0.04 3.20 2.84 2yrfB1 HIS 322 HD2 0.04 -0.17 0.02 -0.04 6.97 6.82 2yrfB1 HIS 322 HE1 0.08 0.02 0.01 -0.04 7.75 7.82 2yrfB1 ASP 323 H -0.48 0.01 -0.39 -0.55 8.40 7.00 2yrfB1 ASP 323 HA 0.11 0.25 0.65 -0.75 4.63 4.89 2yrfB1 ASP 323 HB2 -0.33 -0.11 0.09 -0.04 2.71 2.32 2yrfB1 ASP 323 HB3 -0.09 0.03 0.17 -0.04 2.70 2.77 2yrfB1 LEU 324 H 0.02 -0.01 -0.72 -0.55 8.37 7.11 2yrfB1 LEU 324 HA -0.01 0.19 0.76 -0.75 4.35 4.53 2yrfB1 LEU 324 HB2 -0.05 0.17 -0.08 -0.04 1.64 1.65 2yrfB1 LEU 324 HB3 -0.15 -0.08 -0.08 -0.04 1.64 1.29 2yrfB1 LEU 324 HG -0.02 -0.04 -0.22 -0.04 1.64 1.32 2yrfB1 LEU 324 HD13 0.00 -0.05 -0.11 -0.04 0.93 0.73 2yrfB1 LEU 324 HD23 -0.05 0.06 0.07 -0.04 0.89 0.93 2yrfB1 ILE 325 H 0.08 0.11 0.06 -0.55 8.25 7.95 2yrfB1 ILE 325 HA 0.28 0.08 0.67 -0.75 4.18 4.46 2yrfB1 ILE 325 HB -0.07 0.07 0.17 -0.04 1.89 2.02 2yrfB1 ILE 325 HG12 0.20 -0.03 -0.16 -0.04 1.49 1.46 2yrfB1 ILE 325 HG13 0.04 -0.04 -0.11 -0.04 1.21 1.06 2yrfB1 ILE 325 HG23 0.13 -0.09 -0.13 -0.04 0.93 0.80 2yrfB1 ILE 325 HD13 -0.05 -0.02 -0.00 -0.04 0.88 0.76 2yrfB1 SER 326 H 0.09 0.40 0.43 -0.55 8.46 8.83 2yrfB1 SER 326 HA 0.13 0.10 0.53 -0.75 4.49 4.50 2yrfB1 SER 326 HB2 -0.48 0.09 0.18 -0.04 3.95 3.71 2yrfB1 SER 326 HB3 -0.06 0.02 0.16 -0.04 3.93 4.01 2yrfB1 GLY 327 H 0.26 0.05 -0.14 -0.55 8.43 8.06 2yrfB1 GLY 327 HA2 0.48 0.20 0.56 -0.51 4.01 4.75 2yrfB1 GLY 327 HA3 0.49 0.09 0.48 -0.51 4.01 4.56 2yrfB1 ILE 328 H 0.41 0.46 0.33 -0.55 8.25 8.90 2yrfB1 ILE 328 HA 0.12 0.12 1.03 -0.75 4.18 4.70 2yrfB1 ILE 328 HB 0.28 -0.02 0.11 -0.04 1.89 2.22 2yrfB1 ILE 328 HG12 -0.06 -0.04 -0.02 -0.04 1.49 1.33 2yrfB1 ILE 328 HG13 -0.21 0.01 -0.13 -0.04 1.21 0.84 2yrfB1 ILE 328 HG23 0.17 -0.02 -0.17 -0.04 0.93 0.87 2yrfB1 ILE 328 HD13 -0.19 0.00 -0.03 -0.04 0.88 0.62 2yrfB1 ILE 329 H 0.05 0.84 0.47 -0.55 8.25 9.06 2yrfB1 ILE 329 HA 0.02 0.23 1.03 -0.75 4.18 4.69 2yrfB1 ILE 329 HB -0.04 -0.07 0.13 -0.04 1.89 1.87 2yrfB1 ILE 329 HG12 -0.22 0.05 -0.14 -0.04 1.49 1.14 2yrfB1 ILE 329 HG13 -0.11 0.03 -0.26 -0.04 1.21 0.83 2yrfB1 ILE 329 HG23 -0.08 0.01 -0.19 -0.04 0.93 0.63 2yrfB1 ILE 329 HD13 -0.10 -0.05 -0.26 -0.04 0.88 0.43 2yrfB1 THR 330 H 0.01 0.68 0.27 -0.55 8.28 8.70 2yrfB1 THR 330 HA 0.05 0.25 0.88 -0.75 4.39 4.81 2yrfB1 THR 330 HB 0.03 -0.18 0.16 -0.04 4.32 4.29 2yrfB1 THR 330 HG23 0.21 0.08 -0.22 -0.04 1.22 1.25 2yrfB1 GLU 331 H -0.01 0.08 0.17 -0.55 8.60 8.29 2yrfB1 GLU 331 HA -0.04 0.13 0.28 -0.75 4.29 3.91 2yrfB1 GLU 331 HB2 -0.04 0.07 0.17 -0.04 2.09 2.24 2yrfB1 GLU 331 HB3 -0.03 0.02 0.23 -0.04 1.99 2.16 2yrfB1 GLU 331 HG2 -0.06 0.09 -0.15 -0.04 2.34 2.18 2yrfB1 GLU 331 HG3 -0.04 0.07 0.00 -0.04 2.34 2.33 2yrfB1 LYS 332 H -0.05 -0.09 -0.51 -0.55 8.42 7.22 2yrfB1 LYS 332 HA -0.06 0.20 0.72 -0.75 4.32 4.43 2yrfB1 LYS 332 HB2 -0.11 -0.00 -0.07 -0.04 1.87 1.65 2yrfB1 LYS 332 HB3 -0.10 0.07 0.06 -0.04 1.79 1.78 2yrfB1 LYS 332 HG2 -0.11 -0.21 -0.11 -0.04 1.46 0.99 2yrfB1 LYS 332 HG3 -0.19 0.04 -0.04 -0.04 1.46 1.23 2yrfB1 LYS 332 HD2 -0.10 0.05 -0.01 -0.04 1.69 1.60 2yrfB1 LYS 332 HD3 -0.07 0.10 -0.11 -0.04 1.68 1.55 2yrfB1 LYS 332 HE2 -0.07 -0.06 -0.08 -0.04 2.99 2.74 2yrfB1 LYS 332 HE3 -0.12 -0.01 -0.04 -0.04 2.99 2.78 2yrfB1 GLY 333 H -0.04 0.21 -0.18 -0.55 8.43 7.88 2yrfB1 GLY 333 HA2 -0.04 0.08 0.26 -0.51 4.01 3.79 2yrfB1 GLY 333 HA3 -0.04 0.23 0.85 -0.51 4.01 4.54 2yrfB1 ILE 334 H -0.03 0.16 0.16 -0.55 8.25 8.00 2yrfB1 ILE 334 HA 0.02 0.28 1.09 -0.75 4.18 4.81 2yrfB1 ILE 334 HB -0.03 -0.03 0.05 -0.04 1.89 1.84 2yrfB1 ILE 334 HG12 -0.09 -0.02 -0.14 -0.04 1.49 1.20 2yrfB1 ILE 334 HG13 -0.08 -0.08 -0.07 -0.04 1.21 0.94 2yrfB1 ILE 334 HG23 0.02 0.00 -0.18 -0.04 0.93 0.73 2yrfB1 ILE 334 HD13 -0.17 0.06 -0.07 -0.04 0.88 0.66 2yrfB1 MET 335 H 0.13 0.62 0.35 -0.55 8.47 9.02 2yrfB1 MET 335 HA 0.01 0.12 0.85 -0.75 4.52 4.74 2yrfB1 MET 335 HB2 0.38 -0.08 0.09 -0.04 2.15 2.50 2yrfB1 MET 335 HB3 0.07 -0.06 -0.05 -0.04 2.03 1.94 2yrfB1 MET 335 HG2 0.05 0.13 -0.31 -0.04 2.63 2.46 2yrfB1 MET 335 HG3 0.13 0.06 -0.25 -0.04 2.56 2.45 2yrfB1 MET 335 HE3 0.33 -0.01 -0.14 -0.04 2.10 2.23 2yrfB1 THR 336 H -0.08 0.01 0.13 -0.55 8.28 7.79 2yrfB1 THR 336 HA 0.11 0.32 1.11 -0.75 4.39 5.18 2yrfB1 THR 336 HB 0.05 0.08 0.09 -0.04 4.32 4.50 2yrfB1 THR 336 HG23 0.09 0.02 -0.15 -0.04 1.22 1.13 2yrfB1 GLY 337 H -0.28 -0.08 -0.00 -0.55 8.43 7.52 2yrfB1 GLY 337 HA2 -0.17 0.35 0.93 -0.51 4.01 4.62 2yrfB1 GLY 337 HA3 -0.15 -0.05 0.37 -0.51 4.01 3.67 2yrfB1 ASN 338 H -0.12 0.16 0.12 -0.55 8.53 8.14 2yrfB1 ASN 338 HA -0.07 0.08 0.46 -0.75 4.76 4.47 2yrfB1 ASN 338 HB2 -0.04 0.10 0.17 -0.04 2.88 3.07 2yrfB1 ASN 338 HB3 -0.06 -0.01 0.21 -0.04 2.79 2.89 2yrfB1 ASN 338 HD21 -0.01 0.03 0.02 -0.04 7.03 7.03 2yrfB1 ASN 338 HD22 -0.01 0.09 0.05 -0.04 7.74 7.83 2yrfB1 TYR 339 H -0.01 0.25 0.29 -0.55 8.29 8.27 2yrfB1 TYR 339 HA 0.02 0.08 0.42 -0.75 4.56 4.32 2yrfB1 TYR 339 HB2 -0.10 0.11 -0.06 -0.04 3.06 2.96 2yrfB1 TYR 339 HB3 0.05 -0.06 -0.15 -0.04 2.98 2.78 2yrfB1 TYR 339 HD2 0.07 -0.09 -0.01 -0.04 7.15 7.08 2yrfB1 TYR 339 HE2 0.13 0.07 -0.04 -0.04 6.85 6.96 2yrfB1 GLU 340 H -0.02 0.12 -0.02 -0.55 8.60 8.13 2yrfB1 GLU 340 HA 0.04 0.25 0.35 -0.75 4.29 4.18 2yrfB1 GLU 340 HB2 -0.04 -0.00 0.22 -0.04 2.09 2.23 2yrfB1 GLU 340 HB3 -0.02 -0.09 0.10 -0.04 1.99 1.94 2yrfB1 GLU 340 HG2 0.01 -0.04 -0.21 -0.04 2.34 2.06 2yrfB1 GLU 340 HG3 0.01 0.15 0.10 -0.04 2.34 2.57 2yrfB1 GLU 341 H -0.00 0.05 -0.35 -0.55 8.60 7.76 2yrfB1 GLU 341 HA 0.01 0.16 0.64 -0.75 4.29 4.34 2yrfB1 GLU 341 HB2 -0.01 0.05 -0.00 -0.04 2.09 2.09 2yrfB1 GLU 341 HB3 -0.00 0.01 0.04 -0.04 1.99 2.00 2yrfB1 GLU 341 HG2 -0.02 -0.08 0.00 -0.04 2.34 2.20 2yrfB1 GLU 341 HG3 -0.02 0.07 0.01 -0.04 2.34 2.35 2yrfB1 GLU 342 H -0.01 0.29 -0.08 -0.55 8.60 8.25 2yrfB1 GLU 342 HA -0.01 0.07 0.32 -0.75 4.29 3.91 2yrfB1 GLU 342 HB2 0.03 0.00 0.11 -0.04 2.09 2.19 2yrfB1 GLU 342 HB3 0.01 0.03 -0.08 -0.04 1.99 1.90 2yrfB1 GLU 342 HG2 -0.04 -0.08 0.08 -0.04 2.34 2.25 2yrfB1 GLU 342 HG3 -0.10 0.04 -0.04 -0.04 2.34 2.19 2yrfB1 ILE 343 H 0.08 0.82 -0.21 -0.55 8.25 8.39 2yrfB1 ILE 343 HA 0.02 -0.01 0.22 -0.75 4.18 3.65 2yrfB1 ILE 343 HB 0.11 0.15 -0.11 -0.04 1.89 1.99 2yrfB1 ILE 343 HG12 0.31 -0.06 -0.14 -0.04 1.49 1.56 2yrfB1 ILE 343 HG13 0.22 0.11 -0.03 -0.04 1.21 1.48 2yrfB1 ILE 343 HG23 0.10 -0.03 -0.19 -0.04 0.93 0.76 2yrfB1 ILE 343 HD13 0.22 -0.03 -0.40 -0.04 0.88 0.63 2yrfB1 GLU 344 H 0.04 0.14 -0.66 -0.55 8.60 7.58 2yrfB1 GLU 344 HA 0.07 -0.02 0.48 -0.75 4.29 4.07 2yrfB1 GLU 344 HB2 0.03 0.10 0.21 -0.04 2.09 2.39 2yrfB1 GLU 344 HB3 0.02 0.04 0.33 -0.04 1.99 2.34 2yrfB1 GLU 344 HG2 0.02 -0.02 -0.14 -0.04 2.34 2.15 2yrfB1 GLU 344 HG3 0.03 -0.06 -0.01 -0.04 2.34 2.26 2yrfB1 GLN 345 H 0.00 0.94 0.06 -0.55 8.47 8.93 2yrfB1 GLN 345 HA -0.01 0.02 0.52 -0.75 4.36 4.15 2yrfB1 GLN 345 HB2 -0.02 -0.03 0.13 -0.04 2.15 2.18 2yrfB1 GLN 345 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 2yrfB1 GLN 345 HG2 -0.02 -0.09 -0.02 -0.04 2.40 2.23 2yrfB1 GLN 345 HG3 -0.03 0.11 0.16 -0.04 2.39 2.58 2yrfB1 GLN 345 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.91 2yrfB1 GLN 345 HE22 -0.02 -0.05 -0.01 -0.04 7.69 7.56 2yrfB1 LEU 346 H -0.02 0.38 -0.60 -0.55 8.37 7.59 2yrfB1 LEU 346 HA -0.15 0.14 0.69 -0.75 4.35 4.28 2yrfB1 LEU 346 HB2 -0.14 0.31 -0.25 -0.04 1.64 1.51 2yrfB1 LEU 346 HB3 -0.43 -0.03 -0.02 -0.04 1.64 1.13 2yrfB1 LEU 346 HG -0.27 -0.04 0.04 -0.04 1.64 1.33 2yrfB1 LEU 346 HD13 -0.11 0.03 -0.08 -0.04 0.93 0.73 2yrfB1 LEU 346 HD23 -0.44 -0.04 -0.12 -0.04 0.89 0.25 2yrfB1 PHE 347 H 0.05 0.45 0.15 -0.55 8.34 8.44 2yrfB1 PHE 347 HA -0.07 0.10 0.52 -0.75 4.62 4.42 2yrfB1 PHE 347 HB2 -0.07 0.09 0.12 -0.04 3.15 3.26 2yrfB1 PHE 347 HB3 -0.04 -0.03 0.14 -0.04 3.06 3.09 2yrfB1 PHE 347 HD2 -0.12 0.20 0.06 -0.04 7.28 7.38 2yrfB1 PHE 347 HE2 -0.59 -0.02 -0.07 -0.04 7.38 6.66 2yrfB1 PHE 347 HZ -0.55 0.07 0.03 -0.04 7.32 6.82 2yrfB1 LYS 348 H -0.02 -0.03 -0.80 -0.55 8.42 7.03 2yrfB1 LYS 348 HA 0.03 0.04 0.30 -0.75 4.32 3.93 2yrfB1 LYS 348 HB2 -0.02 -0.02 -0.03 -0.04 1.87 1.77 2yrfB1 LYS 348 HB3 -0.03 0.03 -0.13 -0.04 1.79 1.63 2yrfB1 LYS 348 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.35 2yrfB1 LYS 348 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 2yrfB1 LYS 348 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 2yrfB1 LYS 348 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 2yrfB1 LYS 348 HE2 -0.03 0.04 -0.12 -0.04 2.99 2.83 2yrfB1 LYS 348 HE3 -0.01 -0.02 -0.12 -0.04 2.99 2.80 2yrfB1 GLY 349 H -0.03 0.21 -0.60 -0.55 8.43 7.47 2yrfB1 GLY 349 HA2 0.00 0.21 0.64 -0.51 4.01 4.35 2yrfB1 GLY 349 HA3 -0.02 0.00 0.08 -0.51 4.01 3.56