============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 15 1.040 -22.958 26.888 87.471 -99.200 -91.000 TRP6 15 1.020 -21.936 27.136 89.592 -99.200 -91.000 HIS 18 0.900 -17.678 22.431 74.641 -99.200 -91.000 HIS 34 0.900 -2.805 49.640 96.224 -99.200 -91.000 PHE 61 1.000 -15.197 26.678 81.740 -99.200 -91.000 HIS 67 0.900 -13.826 39.984 76.958 -99.200 -91.000 PHE 93 1.000 -9.318 42.835 76.670 -99.200 -91.000 PHE 110 1.000 0.377 40.399 76.399 -99.200 -91.000 PHE 130 1.000 -16.999 37.929 90.491 -99.200 -91.000 TYR 138 0.840 -11.260 29.181 89.310 -99.200 -91.000 PHE 146 1.000 -20.887 37.964 79.608 -99.200 -91.000 TYR 149 0.840 -23.320 46.135 92.520 -99.200 -91.000 PHE 175 1.000 -15.127 52.019 67.845 -99.200 -91.000 TYR 179 0.840 -10.943 54.166 65.656 -99.200 -91.000 PHE 197 1.000 -9.948 38.922 54.007 -99.200 -91.000 PHE 204 1.000 -20.588 45.572 60.403 -99.200 -91.000 HIS 224 0.900 -23.488 34.752 58.169 -99.200 -91.000 PHE 228 1.000 -21.779 41.212 52.038 -99.200 -91.000 TYR 245 0.840 -16.331 36.311 44.001 -99.200 -91.000 TYR 250 0.840 -5.784 33.082 47.755 -99.200 -91.000 TYR 263 0.840 -1.963 49.744 55.355 -99.200 -91.000 TYR 282 0.840 2.197 45.351 45.334 -99.200 -91.000 PHE 318 1.000 -8.608 47.949 75.024 -99.200 -91.000 PHE 321 1.000 -6.926 52.626 70.634 -99.200 -91.000 TYR 333 0.840 -20.187 56.780 71.779 -99.200 -91.000 PHE 342 1.000 -24.371 55.782 63.837 -99.200 -91.000 PHE 357 1.000 -22.434 34.062 75.261 -99.200 -91.000 TYR 372 0.840 -25.435 43.800 83.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p0fB1 CYS 2001 HA 0.01 -0.09 0.23 -0.75 4.58 3.97 1p0fB1 CYS 2001 HB2 0.00 0.00 0.07 -0.04 2.97 3.00 1p0fB1 CYS 2001 HB3 -0.00 0.03 0.02 -0.04 2.97 2.98 1p0fB1 THR 2002 H -0.00 0.04 0.11 -0.55 8.28 7.89 1p0fB1 THR 2002 HA -0.03 0.29 0.90 -0.75 4.39 4.80 1p0fB1 THR 2002 HB -0.09 0.03 0.02 -0.04 4.32 4.24 1p0fB1 THR 2002 HG23 -0.06 0.01 -0.12 -0.04 1.22 1.01 1p0fB1 ALA 2003 H -0.00 0.01 0.02 -0.55 8.40 7.88 1p0fB1 ALA 2003 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 1p0fB1 ALA 2003 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1p0fB1 GLY 2004 H -0.01 0.09 0.18 -0.55 8.43 8.14 1p0fB1 GLY 2004 HA2 -0.02 -0.03 0.32 -0.51 4.01 3.77 1p0fB1 GLY 2004 HA3 -0.01 0.06 0.42 -0.51 4.01 3.96 1p0fB1 LYS 2005 H -0.03 0.45 -0.27 -0.55 8.42 8.02 1p0fB1 LYS 2005 HA -0.02 0.10 0.92 -0.75 4.32 4.57 1p0fB1 LYS 2005 HB2 -0.03 0.09 -0.06 -0.04 1.87 1.83 1p0fB1 LYS 2005 HB3 -0.03 -0.02 0.03 -0.04 1.79 1.73 1p0fB1 LYS 2005 HG2 -0.02 -0.04 -0.15 -0.04 1.46 1.21 1p0fB1 LYS 2005 HG3 -0.02 0.14 -0.48 -0.04 1.46 1.06 1p0fB1 LYS 2005 HD2 -0.02 0.15 0.01 -0.04 1.69 1.78 1p0fB1 LYS 2005 HD3 -0.02 -0.08 -0.02 -0.04 1.68 1.53 1p0fB1 LYS 2005 HE2 -0.01 -0.09 -0.05 -0.04 2.99 2.80 1p0fB1 LYS 2005 HE3 -0.01 0.01 -0.11 -0.04 2.99 2.84 1p0fB1 ASP 2006 H -0.02 0.07 0.11 -0.55 8.40 8.01 1p0fB1 ASP 2006 HA -0.03 0.15 0.48 -0.75 4.63 4.48 1p0fB1 ASP 2006 HB2 -0.02 -0.03 0.04 -0.04 2.71 2.66 1p0fB1 ASP 2006 HB3 -0.01 -0.00 -0.13 -0.04 2.70 2.52 1p0fB1 ILE 2007 H -0.05 0.66 0.28 -0.55 8.25 8.59 1p0fB1 ILE 2007 HA -0.11 0.19 0.95 -0.75 4.18 4.45 1p0fB1 ILE 2007 HB -0.20 0.01 0.10 -0.04 1.89 1.76 1p0fB1 ILE 2007 HG12 -0.24 0.01 -0.07 -0.04 1.49 1.14 1p0fB1 ILE 2007 HG13 -0.16 0.19 -0.21 -0.04 1.21 1.00 1p0fB1 ILE 2007 HG23 -0.51 -0.03 -0.27 -0.04 0.93 0.07 1p0fB1 ILE 2007 HD13 -0.57 -0.03 -0.10 -0.04 0.88 0.14 1p0fB1 THR 2008 H -0.06 0.22 0.17 -0.55 8.28 8.05 1p0fB1 THR 2008 HA -0.00 0.36 1.10 -0.75 4.39 5.09 1p0fB1 THR 2008 HB 0.00 0.01 0.06 -0.04 4.32 4.35 1p0fB1 THR 2008 HG23 -0.01 -0.00 -0.09 -0.04 1.22 1.08 1p0fB1 CYS 2009 H 0.02 0.60 0.32 -0.55 8.50 8.90 1p0fB1 CYS 2009 HA 0.04 0.13 0.64 -0.75 4.58 4.63 1p0fB1 CYS 2009 HB2 0.15 -0.13 0.20 -0.04 2.97 3.15 1p0fB1 CYS 2009 HB3 0.11 0.11 -0.25 -0.04 2.97 2.90 1p0fB1 LYS 2010 H 0.01 0.11 0.23 -0.55 8.42 8.22 1p0fB1 LYS 2010 HA -0.02 0.34 0.94 -0.75 4.32 4.82 1p0fB1 LYS 2010 HB2 -0.03 0.01 0.09 -0.04 1.87 1.90 1p0fB1 LYS 2010 HB3 -0.09 -0.07 0.11 -0.04 1.79 1.70 1p0fB1 LYS 2010 HG2 -0.08 0.03 -0.09 -0.04 1.46 1.29 1p0fB1 LYS 2010 HG3 -0.04 0.07 -0.00 -0.04 1.46 1.45 1p0fB1 LYS 2010 HD2 -0.12 -0.09 -0.10 -0.04 1.69 1.34 1p0fB1 LYS 2010 HD3 -0.06 -0.02 -0.11 -0.04 1.68 1.44 1p0fB1 LYS 2010 HE2 -0.03 0.06 -0.03 -0.04 2.99 2.95 1p0fB1 LYS 2010 HE3 -0.04 0.02 0.01 -0.04 2.99 2.93 1p0fB1 ALA 2011 H -0.05 0.64 0.41 -0.55 8.40 8.85 1p0fB1 ALA 2011 HA -0.10 0.07 0.65 -0.75 4.34 4.20 1p0fB1 ALA 2011 HB3 -0.14 0.03 -0.09 -0.04 1.41 1.17 1p0fB1 ALA 2012 H -0.03 0.72 0.27 -0.55 8.40 8.82 1p0fB1 ALA 2012 HA -0.05 0.18 0.75 -0.75 4.34 4.46 1p0fB1 ALA 2012 HB3 -0.05 -0.03 0.03 -0.04 1.41 1.32 1p0fB1 VAL 2013 H -0.09 0.81 0.31 -0.55 8.24 8.72 1p0fB1 VAL 2013 HA -0.25 0.20 0.89 -0.75 4.13 4.21 1p0fB1 VAL 2013 HB -0.46 0.03 0.05 -0.04 2.12 1.69 1p0fB1 VAL 2013 HG13 -1.39 -0.01 -0.31 -0.04 0.97 -0.78 1p0fB1 VAL 2013 HG23 -0.30 0.01 -0.25 -0.04 0.95 0.38 1p0fB1 ALA 2014 H -0.23 0.63 0.22 -0.55 8.40 8.46 1p0fB1 ALA 2014 HA -0.00 0.14 0.88 -0.75 4.34 4.60 1p0fB1 ALA 2014 HB3 0.08 0.02 0.11 -0.04 1.41 1.59 1p0fB1 TRP 2015 H 0.14 0.23 0.02 -0.55 7.97 7.82 1p0fB1 TRP 2015 HA 0.13 0.02 0.50 -0.75 4.62 4.52 1p0fB1 TRP 2015 HB2 0.03 0.03 0.07 -0.04 3.23 3.31 1p0fB1 TRP 2015 HB3 0.04 0.04 0.03 -0.04 3.23 3.30 1p0fB1 TRP 2015 HD1 0.01 0.04 0.02 -0.04 7.22 7.25 1p0fB1 TRP 2015 HE1 0.00 -0.01 -0.07 -0.04 10.20 10.09 1p0fB1 TRP 2015 HE3 0.06 0.04 0.03 -0.04 7.59 7.68 1p0fB1 TRP 2015 HZ2 0.00 -0.05 -0.10 -0.04 7.44 7.25 1p0fB1 TRP 2015 HZ3 0.03 0.07 -0.03 -0.04 7.13 7.15 1p0fB1 TRP 2015 HH2 0.01 0.14 -0.09 -0.04 7.19 7.21 1p0fB1 GLU 2016 H 0.18 0.18 -0.08 -0.55 8.60 8.34 1p0fB1 GLU 2016 HA -0.33 0.15 0.53 -0.75 4.29 3.88 1p0fB1 GLU 2016 HB2 -0.11 0.08 0.06 -0.04 2.09 2.07 1p0fB1 GLU 2016 HB3 0.03 0.06 -0.17 -0.04 1.99 1.87 1p0fB1 GLU 2016 HG2 0.11 -0.18 -0.12 -0.04 2.34 2.12 1p0fB1 GLU 2016 HG3 0.01 0.15 -0.21 -0.04 2.34 2.24 1p0fB1 PRO 2017 HA -0.25 0.03 0.56 -0.51 4.44 4.27 1p0fB1 PRO 2017 HB2 -0.56 -0.00 -0.03 -0.04 2.28 1.65 1p0fB1 PRO 2017 HB3 -0.52 0.11 0.09 -0.04 2.02 1.66 1p0fB1 PRO 2017 HG2 -0.54 0.04 0.04 -0.04 2.03 1.53 1p0fB1 PRO 2017 HG3 -1.82 0.07 0.01 -0.04 2.03 0.25 1p0fB1 PRO 2017 HD2 -0.39 0.10 0.15 -0.04 3.68 3.50 1p0fB1 PRO 2017 HD3 -1.10 0.13 0.17 -0.04 3.65 2.81 1p0fB1 HIS 2018 H -0.35 0.78 0.35 -0.55 8.41 8.64 1p0fB1 HIS 2018 HA 0.00 -0.04 0.31 -0.75 4.63 4.15 1p0fB1 HIS 2018 HB2 -0.03 0.14 -0.04 -0.04 3.26 3.29 1p0fB1 HIS 2018 HB3 -0.01 -0.07 0.17 -0.04 3.20 3.25 1p0fB1 HIS 2018 HD2 -0.06 0.02 -0.19 -0.04 6.97 6.70 1p0fB1 HIS 2018 HE1 0.02 0.19 -0.03 -0.04 7.75 7.89 1p0fB1 LYS 2019 H -0.01 0.18 -0.32 -0.55 8.42 7.71 1p0fB1 LYS 2019 HA 0.03 0.14 0.81 -0.75 4.32 4.55 1p0fB1 LYS 2019 HB2 0.03 0.08 -0.09 -0.04 1.87 1.85 1p0fB1 LYS 2019 HB3 0.04 0.01 -0.01 -0.04 1.79 1.78 1p0fB1 LYS 2019 HG2 0.04 0.17 -0.47 -0.04 1.46 1.16 1p0fB1 LYS 2019 HG3 0.03 -0.09 -0.12 -0.04 1.46 1.24 1p0fB1 LYS 2019 HD2 0.03 -0.06 0.03 -0.04 1.69 1.64 1p0fB1 LYS 2019 HD3 0.03 0.10 0.13 -0.04 1.68 1.91 1p0fB1 LYS 2019 HE2 0.02 0.04 -0.03 -0.04 2.99 2.99 1p0fB1 LYS 2019 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.89 1p0fB1 PRO 2020 HA -0.11 -0.05 0.42 -0.51 4.44 4.19 1p0fB1 PRO 2020 HB2 -0.01 0.06 0.01 -0.04 2.28 2.30 1p0fB1 PRO 2020 HB3 -0.04 -0.04 0.10 -0.04 2.02 2.00 1p0fB1 PRO 2020 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1p0fB1 PRO 2020 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1p0fB1 PRO 2020 HD2 0.01 0.11 0.17 -0.04 3.68 3.93 1p0fB1 PRO 2020 HD3 0.01 0.18 0.19 -0.04 3.65 4.00 1p0fB1 LEU 2021 H -0.20 -0.03 0.15 -0.55 8.37 7.74 1p0fB1 LEU 2021 HA -0.05 0.17 0.46 -0.75 4.35 4.18 1p0fB1 LEU 2021 HB2 -0.16 -0.12 0.00 -0.04 1.64 1.32 1p0fB1 LEU 2021 HB3 -0.09 0.01 -0.15 -0.04 1.64 1.37 1p0fB1 LEU 2021 HG -0.51 -0.03 0.03 -0.04 1.64 1.09 1p0fB1 LEU 2021 HD13 -0.13 -0.02 -0.10 -0.04 0.93 0.63 1p0fB1 LEU 2021 HD23 -0.07 0.04 -0.13 -0.04 0.89 0.69 1p0fB1 SER 2022 H 0.02 0.76 0.36 -0.55 8.46 9.06 1p0fB1 SER 2022 HA 0.06 0.13 0.92 -0.75 4.49 4.85 1p0fB1 SER 2022 HB2 0.36 -0.05 0.16 -0.04 3.95 4.37 1p0fB1 SER 2022 HB3 0.24 0.03 0.02 -0.04 3.93 4.18 1p0fB1 LEU 2023 H 0.03 0.17 0.18 -0.55 8.37 8.20 1p0fB1 LEU 2023 HA -0.01 0.12 0.67 -0.75 4.35 4.37 1p0fB1 LEU 2023 HB2 0.01 0.00 0.20 -0.04 1.64 1.81 1p0fB1 LEU 2023 HB3 -0.01 -0.00 0.00 -0.04 1.64 1.59 1p0fB1 LEU 2023 HG -0.02 -0.04 0.05 -0.04 1.64 1.59 1p0fB1 LEU 2023 HD13 -0.06 0.04 -0.18 -0.04 0.93 0.69 1p0fB1 LEU 2023 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 1p0fB1 GLU 2024 H -0.00 0.73 0.49 -0.55 8.60 9.28 1p0fB1 GLU 2024 HA 0.07 0.16 0.94 -0.75 4.29 4.70 1p0fB1 GLU 2024 HB2 0.05 -0.01 -0.08 -0.04 2.09 2.01 1p0fB1 GLU 2024 HB3 0.15 0.01 0.05 -0.04 1.99 2.17 1p0fB1 GLU 2024 HG2 0.18 -0.05 -0.81 -0.04 2.34 1.62 1p0fB1 GLU 2024 HG3 0.26 -0.03 -0.12 -0.04 2.34 2.41 1p0fB1 THR 2025 H 0.05 0.17 0.20 -0.55 8.28 8.16 1p0fB1 THR 2025 HA 0.01 0.20 0.86 -0.75 4.39 4.71 1p0fB1 THR 2025 HB 0.03 -0.05 0.18 -0.04 4.32 4.45 1p0fB1 THR 2025 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 1p0fB1 ILE 2026 H 0.01 0.76 0.39 -0.55 8.25 8.86 1p0fB1 ILE 2026 HA 0.04 0.20 1.15 -0.75 4.18 4.82 1p0fB1 ILE 2026 HB 0.00 0.08 0.09 -0.04 1.89 2.03 1p0fB1 ILE 2026 HG12 -0.03 0.01 -0.23 -0.04 1.49 1.19 1p0fB1 ILE 2026 HG13 0.03 -0.03 -0.46 -0.04 1.21 0.71 1p0fB1 ILE 2026 HG23 -0.07 -0.01 -0.33 -0.04 0.93 0.48 1p0fB1 ILE 2026 HD13 -0.15 -0.00 -0.19 -0.04 0.88 0.50 1p0fB1 THR 2027 H 0.06 0.64 0.39 -0.55 8.28 8.82 1p0fB1 THR 2027 HA 0.03 0.32 1.09 -0.75 4.39 5.07 1p0fB1 THR 2027 HB 0.04 -0.06 0.10 -0.04 4.32 4.36 1p0fB1 THR 2027 HG23 0.01 0.00 -0.23 -0.04 1.22 0.97 1p0fB1 VAL 2028 H 0.03 0.84 0.31 -0.55 8.24 8.87 1p0fB1 VAL 2028 HA 0.16 0.30 1.02 -0.75 4.13 4.86 1p0fB1 VAL 2028 HB 0.05 -0.06 0.09 -0.04 2.12 2.16 1p0fB1 VAL 2028 HG13 0.12 0.03 -0.26 -0.04 0.97 0.82 1p0fB1 VAL 2028 HG23 0.28 -0.01 -0.21 -0.04 0.95 0.97 1p0fB1 ALA 2029 H -0.01 0.58 0.21 -0.55 8.40 8.64 1p0fB1 ALA 2029 HA -0.02 0.01 0.40 -0.75 4.34 3.97 1p0fB1 ALA 2029 HB3 -0.03 -0.02 0.05 -0.04 1.41 1.37 1p0fB1 PRO 2030 HA -0.02 0.11 0.38 -0.51 4.44 4.40 1p0fB1 PRO 2030 HB2 -0.02 0.02 -0.15 -0.04 2.28 2.08 1p0fB1 PRO 2030 HB3 -0.02 -0.11 -0.00 -0.04 2.02 1.85 1p0fB1 PRO 2030 HG2 -0.02 0.11 -0.35 -0.04 2.03 1.73 1p0fB1 PRO 2030 HG3 -0.03 0.24 -0.59 -0.04 2.03 1.61 1p0fB1 PRO 2030 HD2 -0.02 0.07 0.03 -0.04 3.68 3.72 1p0fB1 PRO 2030 HD3 -0.02 0.06 0.00 -0.04 3.65 3.65 1p0fB1 PRO 2031 HA -0.03 0.01 0.34 -0.51 4.44 4.24 1p0fB1 PRO 2031 HB2 -0.02 0.12 -0.29 -0.04 2.28 2.04 1p0fB1 PRO 2031 HB3 -0.01 -0.04 -0.27 -0.04 2.02 1.65 1p0fB1 PRO 2031 HG2 -0.02 0.06 -0.25 -0.04 2.03 1.79 1p0fB1 PRO 2031 HG3 -0.00 -0.00 -0.34 -0.04 2.03 1.64 1p0fB1 PRO 2031 HD2 -0.01 0.03 0.10 -0.04 3.68 3.76 1p0fB1 PRO 2031 HD3 -0.00 0.15 0.05 -0.04 3.65 3.81 1p0fB1 LYS 2032 H -0.03 0.05 0.02 -0.55 8.42 7.91 1p0fB1 LYS 2032 HA -0.03 0.17 0.59 -0.75 4.32 4.29 1p0fB1 LYS 2032 HB2 -0.02 -0.01 0.01 -0.04 1.87 1.81 1p0fB1 LYS 2032 HB3 -0.02 -0.13 0.16 -0.04 1.79 1.76 1p0fB1 LYS 2032 HG2 -0.03 0.06 -0.07 -0.04 1.46 1.38 1p0fB1 LYS 2032 HG3 -0.03 0.07 -0.07 -0.04 1.46 1.38 1p0fB1 LYS 2032 HD2 -0.02 -0.06 -0.06 -0.04 1.69 1.51 1p0fB1 LYS 2032 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1p0fB1 LYS 2032 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.89 1p0fB1 LYS 2032 HE3 -0.03 0.04 -0.10 -0.04 2.99 2.85 1p0fB1 ALA 2033 H -0.03 0.12 0.11 -0.55 8.40 8.06 1p0fB1 ALA 2033 HA -0.14 0.04 0.44 -0.75 4.34 3.93 1p0fB1 ALA 2033 HB3 -0.05 0.02 0.09 -0.04 1.41 1.42 1p0fB1 HIS 2034 H -0.33 0.62 0.15 -0.55 8.41 8.30 1p0fB1 HIS 2034 HA -0.01 0.02 0.27 -0.75 4.63 4.16 1p0fB1 HIS 2034 HB2 -0.02 0.14 -0.14 -0.04 3.26 3.21 1p0fB1 HIS 2034 HB3 -0.01 -0.14 0.23 -0.04 3.20 3.23 1p0fB1 HIS 2034 HD2 -0.01 -0.02 -0.13 -0.04 6.97 6.76 1p0fB1 HIS 2034 HE1 -0.01 0.13 0.05 -0.04 7.75 7.87 1p0fB1 GLU 2035 H -0.01 0.30 -0.10 -0.55 8.60 8.25 1p0fB1 GLU 2035 HA 0.01 0.15 0.92 -0.75 4.29 4.63 1p0fB1 GLU 2035 HB2 -0.02 0.01 -0.12 -0.04 2.09 1.92 1p0fB1 GLU 2035 HB3 -0.02 0.01 -0.10 -0.04 1.99 1.85 1p0fB1 GLU 2035 HG2 -0.00 -0.03 -0.23 -0.04 2.34 2.04 1p0fB1 GLU 2035 HG3 0.01 0.28 -0.57 -0.04 2.34 2.02 1p0fB1 VAL 2036 H 0.00 0.77 0.26 -0.55 8.24 8.72 1p0fB1 VAL 2036 HA 0.01 0.16 1.02 -0.75 4.13 4.56 1p0fB1 VAL 2036 HB 0.01 0.01 -0.07 -0.04 2.12 2.04 1p0fB1 VAL 2036 HG13 0.02 0.02 -0.26 -0.04 0.97 0.70 1p0fB1 VAL 2036 HG23 0.01 -0.02 -0.33 -0.04 0.95 0.57 1p0fB1 ARG 2037 H 0.03 0.50 0.28 -0.55 8.46 8.71 1p0fB1 ARG 2037 HA 0.05 0.28 1.04 -0.75 4.34 4.96 1p0fB1 ARG 2037 HB2 0.03 -0.01 0.02 -0.04 1.90 1.90 1p0fB1 ARG 2037 HB3 0.06 -0.13 0.14 -0.04 1.80 1.84 1p0fB1 ARG 2037 HG2 0.22 -0.07 -0.21 -0.04 1.67 1.56 1p0fB1 ARG 2037 HG3 0.13 0.16 -0.07 -0.04 1.67 1.85 1p0fB1 ARG 2037 HD2 0.04 -0.01 -0.17 -0.04 3.22 3.03 1p0fB1 ARG 2037 HD3 0.02 0.18 -0.15 -0.04 3.22 3.22 1p0fB1 ILE 2038 H 0.10 0.85 0.38 -0.55 8.25 9.02 1p0fB1 ILE 2038 HA 0.06 0.10 1.06 -0.75 4.18 4.64 1p0fB1 ILE 2038 HB 0.05 0.01 -0.10 -0.04 1.89 1.81 1p0fB1 ILE 2038 HG12 0.03 -0.01 -0.41 -0.04 1.49 1.05 1p0fB1 ILE 2038 HG13 0.04 -0.02 -0.58 -0.04 1.21 0.61 1p0fB1 ILE 2038 HG23 0.00 -0.00 -0.51 -0.04 0.93 0.37 1p0fB1 ILE 2038 HD13 0.02 -0.00 -0.29 -0.04 0.88 0.57 1p0fB1 LYS 2039 H -0.02 0.72 0.31 -0.55 8.42 8.87 1p0fB1 LYS 2039 HA -0.74 0.23 0.90 -0.75 4.32 3.97 1p0fB1 LYS 2039 HB2 -0.14 -0.04 0.12 -0.04 1.87 1.77 1p0fB1 LYS 2039 HB3 -0.09 -0.02 0.25 -0.04 1.79 1.89 1p0fB1 LYS 2039 HG2 -0.21 0.09 -0.19 -0.04 1.46 1.11 1p0fB1 LYS 2039 HG3 -0.66 0.03 0.08 -0.04 1.46 0.86 1p0fB1 LYS 2039 HD2 0.04 -0.02 0.02 -0.04 1.69 1.68 1p0fB1 LYS 2039 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 1p0fB1 LYS 2039 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.96 1p0fB1 LYS 2039 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1p0fB1 ILE 2040 H -0.14 0.54 0.18 -0.55 8.25 8.28 1p0fB1 ILE 2040 HA -0.04 -0.01 0.53 -0.75 4.18 3.90 1p0fB1 ILE 2040 HB 0.28 0.07 0.12 -0.04 1.89 2.32 1p0fB1 ILE 2040 HG12 0.06 0.02 -0.18 -0.04 1.49 1.35 1p0fB1 ILE 2040 HG13 0.15 0.09 -0.05 -0.04 1.21 1.36 1p0fB1 ILE 2040 HG23 -0.16 -0.01 -0.18 -0.04 0.93 0.53 1p0fB1 ILE 2040 HD13 0.03 -0.03 -0.24 -0.04 0.88 0.60 1p0fB1 LEU 2041 H -0.10 0.53 0.57 -0.55 8.37 8.83 1p0fB1 LEU 2041 HA -0.06 0.16 0.90 -0.75 4.35 4.60 1p0fB1 LEU 2041 HB2 -0.07 0.05 0.12 -0.04 1.64 1.70 1p0fB1 LEU 2041 HB3 -0.05 -0.05 0.07 -0.04 1.64 1.56 1p0fB1 LEU 2041 HG -0.05 0.00 0.05 -0.04 1.64 1.60 1p0fB1 LEU 2041 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.77 1p0fB1 LEU 2041 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 1p0fB1 ALA 2042 H -0.19 0.40 0.41 -0.55 8.40 8.47 1p0fB1 ALA 2042 HA -0.39 0.34 0.91 -0.75 4.34 4.44 1p0fB1 ALA 2042 HB3 -0.11 -0.01 0.04 -0.04 1.41 1.29 1p0fB1 SER 2043 H -0.26 0.48 0.34 -0.55 8.46 8.48 1p0fB1 SER 2043 HA -0.07 0.24 1.12 -0.75 4.49 5.03 1p0fB1 SER 2043 HB2 -0.04 0.12 -0.10 -0.04 3.95 3.88 1p0fB1 SER 2043 HB3 0.04 -0.06 0.01 -0.04 3.93 3.87 1p0fB1 GLY 2044 H -0.02 0.77 0.34 -0.55 8.43 8.98 1p0fB1 GLY 2044 HA2 -0.01 0.20 0.96 -0.51 4.01 4.65 1p0fB1 GLY 2044 HA3 -0.03 -0.05 0.31 -0.51 4.01 3.74 1p0fB1 ILE 2045 H -0.04 0.54 0.28 -0.55 8.25 8.48 1p0fB1 ILE 2045 HA 0.16 0.08 0.88 -0.75 4.18 4.54 1p0fB1 ILE 2045 HB -0.16 0.02 0.15 -0.04 1.89 1.86 1p0fB1 ILE 2045 HG12 -0.22 0.02 -0.08 -0.04 1.49 1.17 1p0fB1 ILE 2045 HG13 -0.15 0.01 -0.11 -0.04 1.21 0.92 1p0fB1 ILE 2045 HG23 -0.65 -0.01 -0.21 -0.04 0.93 0.02 1p0fB1 ILE 2045 HD13 -0.04 -0.04 -0.33 -0.04 0.88 0.43 1p0fB1 CYS 2046 H -0.03 0.10 0.14 -0.55 8.50 8.16 1p0fB1 CYS 2046 HA -0.04 0.25 0.93 -0.75 4.58 4.96 1p0fB1 CYS 2046 HB2 -0.18 0.06 0.00 -0.04 2.97 2.82 1p0fB1 CYS 2046 HB3 -0.08 -0.05 0.09 -0.04 2.97 2.90 1p0fB1 GLY 2047 H 0.02 0.17 0.22 -0.55 8.43 8.29 1p0fB1 GLY 2047 HA2 0.01 0.17 0.44 -0.51 4.01 4.13 1p0fB1 GLY 2047 HA3 0.04 0.13 0.38 -0.51 4.01 4.05 1p0fB1 SER 2048 H 0.07 0.02 -0.23 -0.55 8.46 7.78 1p0fB1 SER 2048 HA 0.04 0.17 0.43 -0.75 4.49 4.38 1p0fB1 SER 2048 HB2 0.10 -0.10 0.01 -0.04 3.95 3.92 1p0fB1 SER 2048 HB3 -0.10 0.11 -0.03 -0.04 3.93 3.87 1p0fB1 ASP 2049 H 0.14 0.16 -0.28 -0.55 8.40 7.87 1p0fB1 ASP 2049 HA 0.13 0.09 0.45 -0.75 4.63 4.55 1p0fB1 ASP 2049 HB2 0.17 0.19 0.14 -0.04 2.71 3.17 1p0fB1 ASP 2049 HB3 0.51 0.05 0.05 -0.04 2.70 3.27 1p0fB1 SER 2050 H 0.13 0.26 -0.20 -0.55 8.46 8.10 1p0fB1 SER 2050 HA 0.51 0.06 0.44 -0.75 4.49 4.74 1p0fB1 SER 2050 HB2 0.10 -0.04 0.08 -0.04 3.95 4.05 1p0fB1 SER 2050 HB3 0.10 0.15 0.17 -0.04 3.93 4.31 1p0fB1 SER 2051 H 0.11 0.39 -0.14 -0.55 8.46 8.27 1p0fB1 SER 2051 HA 0.09 0.06 0.39 -0.75 4.49 4.27 1p0fB1 SER 2051 HB2 0.05 0.04 0.14 -0.04 3.95 4.13 1p0fB1 SER 2051 HB3 0.05 -0.03 -0.05 -0.04 3.93 3.86 1p0fB1 VAL 2052 H 0.09 0.38 -0.29 -0.55 8.24 7.86 1p0fB1 VAL 2052 HA 0.05 0.29 0.50 -0.75 4.13 4.21 1p0fB1 VAL 2052 HB 0.06 0.03 0.13 -0.04 2.12 2.31 1p0fB1 VAL 2052 HG13 -0.05 0.02 -0.18 -0.04 0.97 0.72 1p0fB1 VAL 2052 HG23 -0.04 0.06 0.00 -0.04 0.95 0.93 1p0fB1 LEU 2053 H 0.14 0.32 -0.18 -0.55 8.37 8.10 1p0fB1 LEU 2053 HA 0.12 0.08 0.42 -0.75 4.35 4.21 1p0fB1 LEU 2053 HB2 0.11 0.15 0.16 -0.04 1.64 2.02 1p0fB1 LEU 2053 HB3 0.00 -0.07 0.07 -0.04 1.64 1.60 1p0fB1 LEU 2053 HG 0.10 0.05 0.07 -0.04 1.64 1.81 1p0fB1 LEU 2053 HD13 -0.33 -0.02 -0.01 -0.04 0.93 0.53 1p0fB1 LEU 2053 HD23 0.09 0.02 0.01 -0.04 0.89 0.96 1p0fB1 LYS 2054 H 0.07 0.26 -0.42 -0.55 8.42 7.77 1p0fB1 LYS 2054 HA 0.01 0.10 0.73 -0.75 4.32 4.40 1p0fB1 LYS 2054 HB2 0.09 -0.03 0.09 -0.04 1.87 1.98 1p0fB1 LYS 2054 HB3 0.14 -0.02 0.14 -0.04 1.79 2.01 1p0fB1 LYS 2054 HG2 0.14 -0.00 -0.03 -0.04 1.46 1.53 1p0fB1 LYS 2054 HG3 0.12 0.15 -0.03 -0.04 1.46 1.66 1p0fB1 LYS 2054 HD2 0.10 -0.05 -0.08 -0.04 1.69 1.62 1p0fB1 LYS 2054 HD3 0.10 -0.01 -0.01 -0.04 1.68 1.72 1p0fB1 LYS 2054 HE2 0.13 -0.02 -0.07 -0.04 2.99 2.99 1p0fB1 LYS 2054 HE3 0.10 -0.02 -0.04 -0.04 2.99 2.98 1p0fB1 GLU 2055 H 0.01 0.43 -0.47 -0.55 8.60 8.03 1p0fB1 GLU 2055 HA 0.07 0.16 0.26 -0.75 4.29 4.03 1p0fB1 GLU 2055 HB2 0.11 0.17 0.05 -0.04 2.09 2.39 1p0fB1 GLU 2055 HB3 0.07 -0.06 0.15 -0.04 1.99 2.10 1p0fB1 GLU 2055 HG2 -0.08 0.08 -0.03 -0.04 2.34 2.28 1p0fB1 GLU 2055 HG3 -0.39 -0.04 -0.35 -0.04 2.34 1.53 1p0fB1 ILE 2056 H 0.06 0.46 -0.19 -0.55 8.25 8.03 1p0fB1 ILE 2056 HA 0.05 0.03 0.49 -0.75 4.18 4.00 1p0fB1 ILE 2056 HB 0.06 -0.10 0.04 -0.04 1.89 1.85 1p0fB1 ILE 2056 HG12 0.06 -0.02 -0.02 -0.04 1.49 1.47 1p0fB1 ILE 2056 HG13 0.08 0.06 -0.10 -0.04 1.21 1.21 1p0fB1 ILE 2056 HG23 0.04 -0.01 -0.26 -0.04 0.93 0.65 1p0fB1 ILE 2056 HD13 0.07 -0.02 0.01 -0.04 0.88 0.90 1p0fB1 ILE 2057 H 0.04 0.24 -0.26 -0.55 8.25 7.72 1p0fB1 ILE 2057 HA 0.02 0.23 0.77 -0.75 4.18 4.44 1p0fB1 ILE 2057 HB 0.01 -0.11 -0.09 -0.04 1.89 1.66 1p0fB1 ILE 2057 HG12 0.01 0.12 -0.11 -0.04 1.49 1.46 1p0fB1 ILE 2057 HG13 0.02 -0.09 -0.33 -0.04 1.21 0.77 1p0fB1 ILE 2057 HG23 -0.03 0.04 -0.11 -0.04 0.93 0.79 1p0fB1 ILE 2057 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.78 1p0fB1 PRO 2058 HA 0.04 0.06 0.42 -0.51 4.44 4.46 1p0fB1 PRO 2058 HB2 -0.00 0.02 0.01 -0.04 2.28 2.27 1p0fB1 PRO 2058 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 1p0fB1 PRO 2058 HG2 0.01 0.03 0.06 -0.04 2.03 2.10 1p0fB1 PRO 2058 HG3 0.03 0.07 0.02 -0.04 2.03 2.10 1p0fB1 PRO 2058 HD2 0.01 0.07 0.18 -0.04 3.68 3.89 1p0fB1 PRO 2058 HD3 0.02 0.27 0.15 -0.04 3.65 4.05 1p0fB1 SER 2059 H 0.04 0.28 0.19 -0.55 8.46 8.42 1p0fB1 SER 2059 HA -0.12 0.02 0.43 -0.75 4.49 4.06 1p0fB1 SER 2059 HB2 -0.15 0.09 -0.04 -0.04 3.95 3.81 1p0fB1 SER 2059 HB3 -0.25 -0.01 -0.14 -0.04 3.93 3.50 1p0fB1 LYS 2060 H -0.28 0.10 0.10 -0.55 8.42 7.79 1p0fB1 LYS 2060 HA -0.08 0.09 0.61 -0.75 4.32 4.18 1p0fB1 LYS 2060 HB2 -0.91 -0.03 -0.00 -0.04 1.87 0.88 1p0fB1 LYS 2060 HB3 -0.76 0.07 0.08 -0.04 1.79 1.14 1p0fB1 LYS 2060 HG2 -0.24 -0.03 0.03 -0.04 1.46 1.18 1p0fB1 LYS 2060 HG3 -0.29 0.04 0.04 -0.04 1.46 1.21 1p0fB1 LYS 2060 HD2 -0.85 0.09 -0.01 -0.04 1.69 0.87 1p0fB1 LYS 2060 HD3 -0.67 -0.03 0.03 -0.04 1.68 0.96 1p0fB1 LYS 2060 HE2 -0.11 -0.08 0.03 -0.04 2.99 2.79 1p0fB1 LYS 2060 HE3 -0.14 0.21 0.12 -0.04 2.99 3.14 1p0fB1 PHE 2061 H 0.16 0.25 0.21 -0.55 8.34 8.41 1p0fB1 PHE 2061 HA 0.06 0.05 0.48 -0.75 4.62 4.46 1p0fB1 PHE 2061 HB2 0.06 -0.04 0.05 -0.04 3.15 3.17 1p0fB1 PHE 2061 HB3 0.08 0.19 -0.04 -0.04 3.06 3.25 1p0fB1 PHE 2061 HD2 -0.01 0.07 -0.29 -0.04 7.28 7.01 1p0fB1 PHE 2061 HE2 -0.04 -0.02 -0.17 -0.04 7.38 7.11 1p0fB1 PHE 2061 HZ -0.06 0.10 -0.16 -0.04 7.32 7.16 1p0fB1 PRO 2062 HA 0.20 0.31 0.48 -0.51 4.44 4.92 1p0fB1 PRO 2062 HB2 -0.50 -0.07 -0.11 -0.04 2.28 1.56 1p0fB1 PRO 2062 HB3 0.19 0.02 0.12 -0.04 2.02 2.31 1p0fB1 PRO 2062 HG2 -0.00 -0.05 0.12 -0.04 2.03 2.05 1p0fB1 PRO 2062 HG3 0.21 0.04 0.04 -0.04 2.03 2.28 1p0fB1 PRO 2062 HD2 0.29 0.14 0.42 -0.04 3.68 4.49 1p0fB1 PRO 2062 HD3 0.32 0.08 0.28 -0.04 3.65 4.28 1p0fB1 VAL 2063 H -0.12 0.47 0.24 -0.55 8.24 8.28 1p0fB1 VAL 2063 HA -0.05 0.27 0.81 -0.75 4.13 4.41 1p0fB1 VAL 2063 HB -0.26 0.27 -0.26 -0.04 2.12 1.83 1p0fB1 VAL 2063 HG13 -0.49 -0.04 -0.11 -0.04 0.97 0.29 1p0fB1 VAL 2063 HG23 -0.12 -0.02 -0.43 -0.04 0.95 0.35 1p0fB1 ILE 2064 H -0.07 0.66 0.19 -0.55 8.25 8.48 1p0fB1 ILE 2064 HA -0.12 0.16 0.92 -0.75 4.18 4.38 1p0fB1 ILE 2064 HB -0.21 -0.00 0.15 -0.04 1.89 1.78 1p0fB1 ILE 2064 HG12 -0.32 0.02 -0.17 -0.04 1.49 0.97 1p0fB1 ILE 2064 HG13 -0.33 0.03 -0.17 -0.04 1.21 0.69 1p0fB1 ILE 2064 HG23 -0.18 0.05 -0.17 -0.04 0.93 0.59 1p0fB1 ILE 2064 HD13 -1.11 -0.01 -0.15 -0.04 0.88 -0.43 1p0fB1 LEU 2065 H 0.05 0.19 0.11 -0.55 8.37 8.18 1p0fB1 LEU 2065 HA -0.15 0.17 0.59 -0.75 4.35 4.21 1p0fB1 LEU 2065 HB2 0.23 0.02 0.07 -0.04 1.64 1.92 1p0fB1 LEU 2065 HB3 -0.07 -0.24 0.19 -0.04 1.64 1.48 1p0fB1 LEU 2065 HG 0.01 0.09 -0.11 -0.04 1.64 1.58 1p0fB1 LEU 2065 HD13 0.16 0.02 0.01 -0.04 0.93 1.08 1p0fB1 LEU 2065 HD23 -0.10 0.03 -0.16 -0.04 0.89 0.62 1p0fB1 GLY 2066 H -0.47 0.09 0.09 -0.55 8.43 7.59 1p0fB1 GLY 2066 HA2 -0.89 -0.00 0.45 -0.51 4.01 3.05 1p0fB1 GLY 2066 HA3 -1.24 0.11 0.66 -0.51 4.01 3.04 1p0fB1 HIS 2067 H -0.46 0.07 0.15 -0.55 8.41 7.63 1p0fB1 HIS 2067 HA -0.07 0.20 0.55 -0.75 4.63 4.56 1p0fB1 HIS 2067 HB2 -0.10 0.10 0.15 -0.04 3.26 3.37 1p0fB1 HIS 2067 HB3 -0.16 0.09 -0.15 -0.04 3.20 2.94 1p0fB1 HIS 2067 HD2 -0.99 0.10 -0.03 -0.04 6.97 6.00 1p0fB1 HIS 2067 HE1 -0.14 -0.17 -0.07 -0.04 7.75 7.32 1p0fB1 GLU 2068 H -0.20 0.09 0.03 -0.55 8.60 7.97 1p0fB1 GLU 2068 HA -0.01 0.27 0.75 -0.75 4.29 4.54 1p0fB1 GLU 2068 HB2 -0.34 -0.10 -0.14 -0.04 2.09 1.46 1p0fB1 GLU 2068 HB3 -0.13 -0.02 0.20 -0.04 1.99 2.00 1p0fB1 GLU 2068 HG2 -0.02 0.21 -0.18 -0.04 2.34 2.31 1p0fB1 GLU 2068 HG3 0.02 -0.03 -0.05 -0.04 2.34 2.24 1p0fB1 ALA 2069 H 0.01 0.37 0.16 -0.55 8.40 8.39 1p0fB1 ALA 2069 HA -0.04 0.06 0.85 -0.75 4.34 4.45 1p0fB1 ALA 2069 HB3 -0.03 0.02 -0.03 -0.04 1.41 1.34 1p0fB1 VAL 2070 H -0.06 0.57 0.45 -0.55 8.24 8.64 1p0fB1 VAL 2070 HA -0.01 0.31 0.98 -0.75 4.13 4.65 1p0fB1 VAL 2070 HB -0.02 -0.09 -0.21 -0.04 2.12 1.77 1p0fB1 VAL 2070 HG13 -0.05 -0.02 0.08 -0.04 0.97 0.93 1p0fB1 VAL 2070 HG23 -0.02 0.05 -0.09 -0.04 0.95 0.85 1p0fB1 GLY 2071 H -0.02 0.78 0.38 -0.55 8.43 9.03 1p0fB1 GLY 2071 HA2 -0.04 0.04 0.75 -0.51 4.01 4.24 1p0fB1 GLY 2071 HA3 -0.03 0.06 0.33 -0.51 4.01 3.86 1p0fB1 VAL 2072 H -0.03 0.60 0.30 -0.55 8.24 8.56 1p0fB1 VAL 2072 HA -0.00 0.32 1.01 -0.75 4.13 4.70 1p0fB1 VAL 2072 HB -0.01 -0.04 0.08 -0.04 2.12 2.11 1p0fB1 VAL 2072 HG13 0.01 0.07 -0.22 -0.04 0.97 0.79 1p0fB1 VAL 2072 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.73 1p0fB1 VAL 2073 H 0.01 0.66 0.14 -0.55 8.24 8.51 1p0fB1 VAL 2073 HA 0.03 0.07 0.48 -0.75 4.13 3.96 1p0fB1 VAL 2073 HB 0.02 0.00 0.05 -0.04 2.12 2.15 1p0fB1 VAL 2073 HG13 0.02 -0.01 -0.41 -0.04 0.97 0.54 1p0fB1 VAL 2073 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 1p0fB1 GLU 2074 H 0.07 0.66 0.48 -0.55 8.60 9.27 1p0fB1 GLU 2074 HA 0.08 0.11 0.75 -0.75 4.29 4.47 1p0fB1 GLU 2074 HB2 0.24 -0.01 0.03 -0.04 2.09 2.31 1p0fB1 GLU 2074 HB3 0.17 0.05 0.02 -0.04 1.99 2.19 1p0fB1 GLU 2074 HG2 0.10 -0.04 0.01 -0.04 2.34 2.38 1p0fB1 GLU 2074 HG3 0.21 0.01 -0.07 -0.04 2.34 2.46 1p0fB1 SER 2075 H 0.05 0.39 0.29 -0.55 8.46 8.65 1p0fB1 SER 2075 HA 0.02 0.12 0.52 -0.75 4.49 4.39 1p0fB1 SER 2075 HB2 0.01 0.03 0.16 -0.04 3.95 4.10 1p0fB1 SER 2075 HB3 0.02 0.09 -0.11 -0.04 3.93 3.89 1p0fB1 ILE 2076 H 0.00 0.25 0.21 -0.55 8.25 8.15 1p0fB1 ILE 2076 HA 0.00 0.14 1.12 -0.75 4.18 4.69 1p0fB1 ILE 2076 HB -0.01 0.04 0.07 -0.04 1.89 1.96 1p0fB1 ILE 2076 HG12 -0.00 -0.10 0.07 -0.04 1.49 1.42 1p0fB1 ILE 2076 HG13 -0.01 0.02 -0.01 -0.04 1.21 1.16 1p0fB1 ILE 2076 HG23 0.01 0.01 -0.31 -0.04 0.93 0.60 1p0fB1 ILE 2076 HD13 -0.00 0.05 0.02 -0.04 0.88 0.91 1p0fB1 GLY 2077 H -0.02 0.59 0.29 -0.55 8.43 8.74 1p0fB1 GLY 2077 HA2 -0.04 0.17 0.54 -0.51 4.01 4.18 1p0fB1 GLY 2077 HA3 -0.05 0.28 0.17 -0.51 4.01 3.90 1p0fB1 ALA 2078 H -0.08 0.13 0.01 -0.55 8.40 7.92 1p0fB1 ALA 2078 HA -0.08 0.10 0.43 -0.75 4.34 4.03 1p0fB1 ALA 2078 HB3 -0.09 0.01 0.11 -0.04 1.41 1.40 1p0fB1 GLY 2079 H -0.10 0.19 0.18 -0.55 8.43 8.16 1p0fB1 GLY 2079 HA2 -0.07 0.05 0.35 -0.51 4.01 3.82 1p0fB1 GLY 2079 HA3 -0.41 0.07 0.55 -0.51 4.01 3.70 1p0fB1 VAL 2080 H -0.10 0.38 -0.27 -0.55 8.24 7.70 1p0fB1 VAL 2080 HA 0.07 -0.02 0.54 -0.75 4.13 3.97 1p0fB1 VAL 2080 HB -0.02 0.11 0.09 -0.04 2.12 2.27 1p0fB1 VAL 2080 HG13 0.02 0.01 -0.15 -0.04 0.97 0.80 1p0fB1 VAL 2080 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.86 1p0fB1 THR 2081 H 0.05 -0.05 0.28 -0.55 8.28 8.00 1p0fB1 THR 2081 HA 0.01 0.28 0.95 -0.75 4.39 4.87 1p0fB1 THR 2081 HB 0.02 0.01 0.05 -0.04 4.32 4.36 1p0fB1 THR 2081 HG23 0.02 0.04 -0.20 -0.04 1.22 1.03 1p0fB1 CYS 2082 H 0.03 -0.08 0.19 -0.55 8.50 8.09 1p0fB1 CYS 2082 HA 0.01 0.12 0.45 -0.75 4.58 4.41 1p0fB1 CYS 2082 HB2 0.01 0.03 0.11 -0.04 2.97 3.08 1p0fB1 CYS 2082 HB3 0.01 -0.02 0.15 -0.04 2.97 3.08 1p0fB1 VAL 2083 H 0.01 0.08 -0.23 -0.55 8.24 7.55 1p0fB1 VAL 2083 HA 0.01 0.22 0.71 -0.75 4.13 4.31 1p0fB1 VAL 2083 HB 0.01 0.01 -0.03 -0.04 2.12 2.07 1p0fB1 VAL 2083 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.63 1p0fB1 VAL 2083 HG23 0.01 -0.03 -0.26 -0.04 0.95 0.64 1p0fB1 LYS 2084 H 0.01 0.23 0.11 -0.55 8.42 8.22 1p0fB1 LYS 2084 HA 0.01 0.16 0.62 -0.75 4.32 4.35 1p0fB1 LYS 2084 HB2 0.00 0.05 0.07 -0.04 1.87 1.95 1p0fB1 LYS 2084 HB3 0.00 0.06 -0.21 -0.04 1.79 1.60 1p0fB1 LYS 2084 HG2 0.00 -0.10 -0.06 -0.04 1.46 1.26 1p0fB1 LYS 2084 HG3 0.01 0.15 -0.25 -0.04 1.46 1.32 1p0fB1 LYS 2084 HD2 0.00 0.02 -0.05 -0.04 1.69 1.63 1p0fB1 LYS 2084 HD3 0.00 -0.00 -0.08 -0.04 1.68 1.56 1p0fB1 LYS 2084 HE2 0.00 0.05 -0.05 -0.04 2.99 2.95 1p0fB1 LYS 2084 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 1p0fB1 PRO 2085 HA 0.02 0.08 0.22 -0.51 4.44 4.24 1p0fB1 PRO 2085 HB2 0.01 0.00 0.06 -0.04 2.28 2.31 1p0fB1 PRO 2085 HB3 0.02 0.19 0.02 -0.04 2.02 2.21 1p0fB1 PRO 2085 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1p0fB1 PRO 2085 HG3 0.01 -0.07 -0.04 -0.04 2.03 1.89 1p0fB1 PRO 2085 HD2 0.01 0.13 0.16 -0.04 3.68 3.94 1p0fB1 PRO 2085 HD3 0.01 0.11 0.14 -0.04 3.65 3.87 1p0fB1 GLY 2086 H 0.02 0.60 0.26 -0.55 8.43 8.77 1p0fB1 GLY 2086 HA2 0.01 -0.00 0.38 -0.51 4.01 3.89 1p0fB1 GLY 2086 HA3 0.01 0.15 0.75 -0.51 4.01 4.41 1p0fB1 ASP 2087 H 0.01 0.47 -0.19 -0.55 8.40 8.13 1p0fB1 ASP 2087 HA 0.00 0.06 0.50 -0.75 4.63 4.44 1p0fB1 ASP 2087 HB2 0.01 -0.05 0.12 -0.04 2.71 2.74 1p0fB1 ASP 2087 HB3 0.00 0.07 0.01 -0.04 2.70 2.74 1p0fB1 LYS 2088 H -0.00 0.15 0.27 -0.55 8.42 8.28 1p0fB1 LYS 2088 HA -0.00 0.23 0.91 -0.75 4.32 4.69 1p0fB1 LYS 2088 HB2 -0.01 0.05 0.15 -0.04 1.87 2.02 1p0fB1 LYS 2088 HB3 -0.01 0.02 -0.00 -0.04 1.79 1.76 1p0fB1 LYS 2088 HG2 -0.01 -0.11 -0.19 -0.04 1.46 1.10 1p0fB1 LYS 2088 HG3 -0.01 0.13 0.09 -0.04 1.46 1.63 1p0fB1 LYS 2088 HD2 -0.02 0.06 -0.07 -0.04 1.69 1.61 1p0fB1 LYS 2088 HD3 -0.01 -0.07 -0.12 -0.04 1.68 1.43 1p0fB1 LYS 2088 HE2 -0.02 -0.10 -0.06 -0.04 2.99 2.76 1p0fB1 LYS 2088 HE3 -0.01 0.04 0.07 -0.04 2.99 3.04 1p0fB1 VAL 2089 H -0.00 0.79 0.36 -0.55 8.24 8.83 1p0fB1 VAL 2089 HA 0.00 0.25 0.93 -0.75 4.13 4.56 1p0fB1 VAL 2089 HB 0.01 -0.08 -0.20 -0.04 2.12 1.81 1p0fB1 VAL 2089 HG13 0.01 -0.01 -0.54 -0.04 0.97 0.39 1p0fB1 VAL 2089 HG23 0.01 -0.01 -0.38 -0.04 0.95 0.53 1p0fB1 ILE 2090 H 0.01 0.49 0.20 -0.55 8.25 8.40 1p0fB1 ILE 2090 HA 0.01 0.25 0.95 -0.75 4.18 4.64 1p0fB1 ILE 2090 HB 0.03 -0.05 0.08 -0.04 1.89 1.90 1p0fB1 ILE 2090 HG12 0.01 0.12 0.03 -0.04 1.49 1.62 1p0fB1 ILE 2090 HG13 0.01 -0.06 -0.32 -0.04 1.21 0.79 1p0fB1 ILE 2090 HG23 0.05 0.05 -0.13 -0.04 0.93 0.87 1p0fB1 ILE 2090 HD13 0.02 -0.04 -0.18 -0.04 0.88 0.65 1p0fB1 PRO 2091 HA 0.00 0.18 0.51 -0.51 4.44 4.62 1p0fB1 PRO 2091 HB2 0.04 -0.06 -0.14 -0.04 2.28 2.07 1p0fB1 PRO 2091 HB3 0.03 0.12 -0.04 -0.04 2.02 2.08 1p0fB1 PRO 2091 HG2 0.03 -0.01 -0.20 -0.04 2.03 1.81 1p0fB1 PRO 2091 HG3 0.02 0.04 -0.19 -0.04 2.03 1.86 1p0fB1 PRO 2091 HD2 0.02 0.10 0.10 -0.04 3.68 3.86 1p0fB1 PRO 2091 HD3 0.01 0.13 -0.08 -0.04 3.65 3.67 1p0fB1 LEU 2092 H -0.04 0.67 0.11 -0.55 8.37 8.57 1p0fB1 LEU 2092 HA -0.23 0.17 0.90 -0.75 4.35 4.44 1p0fB1 LEU 2092 HB2 -0.11 -0.11 -0.04 -0.04 1.64 1.33 1p0fB1 LEU 2092 HB3 -0.26 0.17 -0.06 -0.04 1.64 1.45 1p0fB1 LEU 2092 HG -0.05 0.01 -0.41 -0.04 1.64 1.15 1p0fB1 LEU 2092 HD13 -0.04 -0.01 -0.19 -0.04 0.93 0.65 1p0fB1 LEU 2092 HD23 -0.08 0.03 -0.15 -0.04 0.89 0.65 1p0fB1 PHE 2093 H -0.21 0.25 0.15 -0.55 8.34 7.98 1p0fB1 PHE 2093 HA -0.08 0.34 0.59 -0.75 4.62 4.72 1p0fB1 PHE 2093 HB2 -0.08 -0.06 0.17 -0.04 3.15 3.14 1p0fB1 PHE 2093 HB3 -0.00 0.03 0.12 -0.04 3.06 3.17 1p0fB1 PHE 2093 HD2 -0.04 0.13 0.03 -0.04 7.28 7.36 1p0fB1 PHE 2093 HE2 0.12 0.00 0.08 -0.04 7.38 7.54 1p0fB1 PHE 2093 HZ 0.25 -0.16 0.04 -0.04 7.32 7.41 1p0fB1 VAL 2094 H -0.68 0.12 -0.30 -0.55 8.24 6.83 1p0fB1 VAL 2094 HA -0.19 0.08 0.81 -0.75 4.13 4.08 1p0fB1 VAL 2094 HB -0.54 0.00 0.15 -0.04 2.12 1.69 1p0fB1 VAL 2094 HG13 -0.07 0.03 0.02 -0.04 0.97 0.90 1p0fB1 VAL 2094 HG23 -0.46 -0.03 -0.12 -0.04 0.95 0.30 1p0fB1 PRO 2095 HA -0.10 0.21 0.56 -0.51 4.44 4.60 1p0fB1 PRO 2095 HB2 -0.07 -0.08 -0.09 -0.04 2.28 2.00 1p0fB1 PRO 2095 HB3 -0.07 0.08 -0.09 -0.04 2.02 1.90 1p0fB1 PRO 2095 HG2 -0.11 -0.18 -0.21 -0.04 2.03 1.49 1p0fB1 PRO 2095 HG3 -0.09 0.16 -0.34 -0.04 2.03 1.72 1p0fB1 PRO 2095 HD2 -0.15 0.02 0.14 -0.04 3.68 3.64 1p0fB1 PRO 2095 HD3 -0.09 0.27 -0.12 -0.04 3.65 3.66 1p0fB1 GLN 2096 H -0.05 0.68 0.16 -0.55 8.47 8.72 1p0fB1 GLN 2096 HA -0.04 0.02 0.79 -0.75 4.36 4.37 1p0fB1 GLN 2096 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 1p0fB1 GLN 2096 HB3 -0.02 0.10 0.23 -0.04 2.02 2.29 1p0fB1 GLN 2096 HG2 -0.01 0.06 -0.01 -0.04 2.40 2.40 1p0fB1 GLN 2096 HG3 -0.00 -0.07 0.08 -0.04 2.39 2.36 1p0fB1 GLN 2096 HE21 0.03 0.02 0.05 -0.04 6.97 7.03 1p0fB1 GLN 2096 HE22 0.01 0.10 0.07 -0.04 7.69 7.84 1p0fB1 CYS 2097 H -0.05 0.04 0.06 -0.55 8.50 8.01 1p0fB1 CYS 2097 HA -0.04 0.18 0.57 -0.75 4.58 4.54 1p0fB1 CYS 2097 HB2 -0.05 0.12 0.12 -0.04 2.97 3.12 1p0fB1 CYS 2097 HB3 -0.05 -0.00 0.10 -0.04 2.97 2.98 1p0fB1 GLY 2098 H -0.02 -0.04 -0.11 -0.55 8.43 7.70 1p0fB1 GLY 2098 HA2 -0.01 0.10 0.24 -0.51 4.01 3.84 1p0fB1 GLY 2098 HA3 -0.01 0.23 0.44 -0.51 4.01 4.16 1p0fB1 SER 2099 H -0.02 -0.13 -0.32 -0.55 8.46 7.44 1p0fB1 SER 2099 HA -0.01 0.37 1.00 -0.75 4.49 5.09 1p0fB1 SER 2099 HB2 -0.02 0.03 0.08 -0.04 3.95 4.00 1p0fB1 SER 2099 HB3 -0.02 0.09 -0.13 -0.04 3.93 3.83 1p0fB1 CYS 2100 H -0.02 -0.17 0.03 -0.55 8.50 7.79 1p0fB1 CYS 2100 HA -0.01 0.29 0.61 -0.75 4.58 4.71 1p0fB1 CYS 2100 HB2 -0.02 0.07 0.20 -0.04 2.97 3.18 1p0fB1 CYS 2100 HB3 -0.03 0.06 0.12 -0.04 2.97 3.08 1p0fB1 ARG 2101 H -0.00 0.17 0.15 -0.55 8.46 8.22 1p0fB1 ARG 2101 HA 0.01 0.17 0.33 -0.75 4.34 4.09 1p0fB1 ARG 2101 HB2 0.01 0.06 0.13 -0.04 1.90 2.06 1p0fB1 ARG 2101 HB3 0.02 -0.08 0.13 -0.04 1.80 1.83 1p0fB1 ARG 2101 HG2 0.02 0.01 -0.26 -0.04 1.67 1.39 1p0fB1 ARG 2101 HG3 0.01 0.05 -0.01 -0.04 1.67 1.68 1p0fB1 ARG 2101 HD2 0.01 0.02 0.01 -0.04 3.22 3.21 1p0fB1 ARG 2101 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1p0fB1 ALA 2102 H 0.01 0.01 -0.16 -0.55 8.40 7.71 1p0fB1 ALA 2102 HA 0.04 0.13 0.27 -0.75 4.34 4.02 1p0fB1 ALA 2102 HB3 0.05 -0.05 -0.30 -0.04 1.41 1.07 1p0fB1 CYS 2103 H -0.00 -0.16 -0.35 -0.55 8.50 7.45 1p0fB1 CYS 2103 HA 0.01 0.18 0.38 -0.75 4.58 4.40 1p0fB1 CYS 2103 HB2 -0.01 -0.12 -0.06 -0.04 2.97 2.73 1p0fB1 CYS 2103 HB3 -0.01 0.14 -0.10 -0.04 2.97 2.97 1p0fB1 LYS 2104 H 0.00 0.43 -0.34 -0.55 8.42 7.96 1p0fB1 LYS 2104 HA 0.00 0.09 0.47 -0.75 4.32 4.13 1p0fB1 LYS 2104 HB2 0.00 0.02 -0.03 -0.04 1.87 1.82 1p0fB1 LYS 2104 HB3 0.00 -0.05 0.02 -0.04 1.79 1.72 1p0fB1 LYS 2104 HG2 -0.00 0.03 -0.03 -0.04 1.46 1.43 1p0fB1 LYS 2104 HG3 -0.00 -0.09 -0.30 -0.04 1.46 1.03 1p0fB1 LYS 2104 HD2 -0.00 -0.06 -0.19 -0.04 1.69 1.40 1p0fB1 LYS 2104 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.55 1p0fB1 LYS 2104 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 1p0fB1 LYS 2104 HE3 -0.01 0.15 0.10 -0.04 2.99 3.19 1p0fB1 SER 2105 H 0.01 0.19 -0.52 -0.55 8.46 7.59 1p0fB1 SER 2105 HA 0.01 0.10 0.69 -0.75 4.49 4.53 1p0fB1 SER 2105 HB2 0.01 0.06 0.06 -0.04 3.95 4.05 1p0fB1 SER 2105 HB3 0.02 0.11 0.11 -0.04 3.93 4.12 1p0fB1 SER 2106 H 0.01 0.09 0.19 -0.55 8.46 8.20 1p0fB1 SER 2106 HA 0.01 0.26 0.86 -0.75 4.49 4.87 1p0fB1 SER 2106 HB2 0.00 0.03 0.14 -0.04 3.95 4.08 1p0fB1 SER 2106 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 1p0fB1 ASN 2107 H 0.01 -0.02 -0.00 -0.55 8.53 7.96 1p0fB1 ASN 2107 HA -0.01 0.32 0.92 -0.75 4.76 5.25 1p0fB1 ASN 2107 HB2 -0.01 0.06 0.17 -0.04 2.88 3.06 1p0fB1 ASN 2107 HB3 -0.00 0.01 0.01 -0.04 2.79 2.76 1p0fB1 ASN 2107 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.95 1p0fB1 ASN 2107 HD22 -0.00 0.06 0.01 -0.04 7.74 7.77 1p0fB1 SER 2108 H 0.02 0.30 -0.24 -0.55 8.46 8.00 1p0fB1 SER 2108 HA 0.03 0.17 0.68 -0.75 4.49 4.62 1p0fB1 SER 2108 HB2 0.04 0.11 -0.19 -0.04 3.95 3.86 1p0fB1 SER 2108 HB3 0.05 0.03 -0.04 -0.04 3.93 3.93 1p0fB1 ASN 2109 H 0.10 0.07 0.11 -0.55 8.53 8.26 1p0fB1 ASN 2109 HA 0.07 0.22 0.72 -0.75 4.76 5.01 1p0fB1 ASN 2109 HB2 0.12 0.01 -0.07 -0.04 2.88 2.90 1p0fB1 ASN 2109 HB3 0.08 0.22 -0.42 -0.04 2.79 2.63 1p0fB1 ASN 2109 HD21 0.21 0.19 -0.08 -0.04 7.03 7.31 1p0fB1 ASN 2109 HD22 0.26 0.65 -0.16 -0.04 7.74 8.44 1p0fB1 PHE 2110 H 0.21 0.05 -0.00 -0.55 8.34 8.04 1p0fB1 PHE 2110 HA 0.00 0.16 0.50 -0.75 4.62 4.53 1p0fB1 PHE 2110 HB2 0.02 0.00 0.11 -0.04 3.15 3.24 1p0fB1 PHE 2110 HB3 0.01 -0.01 0.17 -0.04 3.06 3.18 1p0fB1 PHE 2110 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.23 1p0fB1 PHE 2110 HE2 0.03 -0.00 -0.04 -0.04 7.38 7.33 1p0fB1 PHE 2110 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.21 1p0fB1 CYS 2111 H -0.07 0.68 0.08 -0.55 8.50 8.64 1p0fB1 CYS 2111 HA -0.07 -0.17 0.32 -0.75 4.58 3.91 1p0fB1 CYS 2111 HB2 -0.06 0.12 0.12 -0.04 2.97 3.10 1p0fB1 CYS 2111 HB3 -0.13 0.22 0.08 -0.04 2.97 3.09 1p0fB1 GLU 2112 H -0.09 -0.01 0.22 -0.55 8.60 8.16 1p0fB1 GLU 2112 HA -0.21 0.19 0.42 -0.75 4.29 3.93 1p0fB1 GLU 2112 HB2 -0.06 -0.03 0.09 -0.04 2.09 2.06 1p0fB1 GLU 2112 HB3 -0.05 0.11 0.18 -0.04 1.99 2.18 1p0fB1 GLU 2112 HG2 -0.02 0.17 0.12 -0.04 2.34 2.56 1p0fB1 GLU 2112 HG3 -0.03 -0.24 0.18 -0.04 2.34 2.21 1p0fB1 LYS 2113 H -0.12 -0.08 -0.49 -0.55 8.42 7.17 1p0fB1 LYS 2113 HA -0.08 0.19 0.57 -0.75 4.32 4.25 1p0fB1 LYS 2113 HB2 -0.08 -0.07 -0.05 -0.04 1.87 1.62 1p0fB1 LYS 2113 HB3 -0.06 0.05 0.10 -0.04 1.79 1.83 1p0fB1 LYS 2113 HG2 -0.06 -0.16 -0.02 -0.04 1.46 1.18 1p0fB1 LYS 2113 HG3 -0.06 0.00 0.01 -0.04 1.46 1.38 1p0fB1 LYS 2113 HD2 -0.05 0.04 0.03 -0.04 1.69 1.67 1p0fB1 LYS 2113 HD3 -0.05 0.09 -0.07 -0.04 1.68 1.61 1p0fB1 LYS 2113 HE2 -0.04 -0.07 -0.04 -0.04 2.99 2.79 1p0fB1 LYS 2113 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.91 1p0fB1 ASN 2114 H -0.24 0.33 -0.38 -0.55 8.53 7.70 1p0fB1 ASN 2114 HA -0.11 0.11 0.47 -0.75 4.76 4.48 1p0fB1 ASN 2114 HB2 -0.15 -0.01 0.19 -0.04 2.88 2.88 1p0fB1 ASN 2114 HB3 -0.36 0.16 0.16 -0.04 2.79 2.70 1p0fB1 ASN 2114 HD21 -0.68 -0.04 -0.05 -0.04 7.03 6.23 1p0fB1 ASN 2114 HD22 -0.70 0.48 0.06 -0.04 7.74 7.53 1p0fB1 ASP 2115 H -0.03 0.25 0.18 -0.55 8.40 8.24 1p0fB1 ASP 2115 HA -0.03 0.19 0.86 -0.75 4.63 4.90 1p0fB1 ASP 2115 HB2 -0.02 0.16 0.02 -0.04 2.71 2.83 1p0fB1 ASP 2115 HB3 -0.01 -0.05 0.10 -0.04 2.70 2.70 1p0fB1 MET 2116 H 0.00 0.12 -0.13 -0.55 8.47 7.91 1p0fB1 MET 2116 HA 0.03 0.12 0.46 -0.75 4.52 4.37 1p0fB1 MET 2116 HB2 0.20 -0.01 0.04 -0.04 2.15 2.34 1p0fB1 MET 2116 HB3 0.15 0.09 0.02 -0.04 2.03 2.25 1p0fB1 MET 2116 HG2 0.09 0.02 0.04 -0.04 2.63 2.74 1p0fB1 MET 2116 HG3 0.11 -0.06 0.08 -0.04 2.56 2.66 1p0fB1 MET 2116 HE3 0.16 0.00 -0.01 -0.04 2.10 2.21 1p0fB1 GLY 2117 H 0.04 0.00 -0.31 -0.55 8.43 7.61 1p0fB1 GLY 2117 HA2 0.06 0.20 0.57 -0.51 4.01 4.33 1p0fB1 GLY 2117 HA3 0.06 0.02 0.24 -0.51 4.01 3.82 1p0fB1 ALA 2118 H 0.00 0.03 -0.01 -0.55 8.40 7.88 1p0fB1 ALA 2118 HA 0.00 0.15 0.39 -0.75 4.34 4.13 1p0fB1 ALA 2118 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 1p0fB1 LYS 2119 H -0.01 0.21 -0.21 -0.55 8.42 7.85 1p0fB1 LYS 2119 HA -0.04 -0.00 0.33 -0.75 4.32 3.86 1p0fB1 LYS 2119 HB2 -0.03 0.22 -0.29 -0.04 1.87 1.72 1p0fB1 LYS 2119 HB3 -0.07 -0.09 0.13 -0.04 1.79 1.72 1p0fB1 LYS 2119 HG2 -0.01 0.11 -0.34 -0.04 1.46 1.17 1p0fB1 LYS 2119 HG3 -0.02 0.01 -0.15 -0.04 1.46 1.26 1p0fB1 LYS 2119 HD2 -0.07 -0.04 0.05 -0.04 1.69 1.59 1p0fB1 LYS 2119 HD3 -0.04 -0.05 0.08 -0.04 1.68 1.64 1p0fB1 LYS 2119 HE2 -0.01 0.07 0.10 -0.04 2.99 3.11 1p0fB1 LYS 2119 HE3 -0.03 0.16 0.04 -0.04 2.99 3.12 1p0fB1 THR 2120 H -0.02 -0.01 -0.11 -0.55 8.28 7.59 1p0fB1 THR 2120 HA -0.02 0.22 0.41 -0.75 4.39 4.24 1p0fB1 THR 2120 HB 0.03 0.07 0.01 -0.04 4.32 4.38 1p0fB1 THR 2120 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.14 1p0fB1 GLY 2121 H -0.01 -0.04 -0.10 -0.55 8.43 7.74 1p0fB1 GLY 2121 HA2 0.03 0.02 0.26 -0.51 4.01 3.82 1p0fB1 GLY 2121 HA3 0.05 0.18 0.43 -0.51 4.01 4.16 1p0fB1 LEU 2122 H 0.05 0.01 -0.33 -0.55 8.37 7.55 1p0fB1 LEU 2122 HA 0.04 0.17 0.79 -0.75 4.35 4.60 1p0fB1 LEU 2122 HB2 0.05 -0.02 -0.16 -0.04 1.64 1.47 1p0fB1 LEU 2122 HB3 0.02 -0.06 -0.19 -0.04 1.64 1.37 1p0fB1 LEU 2122 HG 0.27 0.17 -0.53 -0.04 1.64 1.51 1p0fB1 LEU 2122 HD13 0.11 0.05 -0.15 -0.04 0.93 0.90 1p0fB1 LEU 2122 HD23 -0.01 -0.01 -0.33 -0.04 0.89 0.49 1p0fB1 MET 2123 H -0.03 0.59 0.19 -0.55 8.47 8.68 1p0fB1 MET 2123 HA -0.03 0.10 0.51 -0.75 4.52 4.35 1p0fB1 MET 2123 HB2 -0.04 -0.02 0.04 -0.04 2.15 2.10 1p0fB1 MET 2123 HB3 -0.04 -0.10 0.12 -0.04 2.03 1.97 1p0fB1 MET 2123 HG2 -0.10 0.10 0.11 -0.04 2.63 2.70 1p0fB1 MET 2123 HG3 -0.09 0.00 -0.06 -0.04 2.56 2.37 1p0fB1 MET 2123 HE3 -0.06 0.00 -0.22 -0.04 2.10 1.78 1p0fB1 ALA 2124 H -0.02 0.14 0.13 -0.55 8.40 8.11 1p0fB1 ALA 2124 HA -0.01 0.12 0.37 -0.75 4.34 4.07 1p0fB1 ALA 2124 HB3 -0.01 0.02 0.10 -0.04 1.41 1.47 1p0fB1 ASP 2125 H -0.01 0.02 -0.28 -0.55 8.40 7.58 1p0fB1 ASP 2125 HA -0.00 0.19 0.55 -0.75 4.63 4.62 1p0fB1 ASP 2125 HB2 -0.00 0.06 0.11 -0.04 2.71 2.84 1p0fB1 ASP 2125 HB3 -0.00 -0.02 0.02 -0.04 2.70 2.65 1p0fB1 MET 2126 H -0.00 0.46 -0.71 -0.55 8.47 7.67 1p0fB1 MET 2126 HA 0.02 0.05 0.18 -0.75 4.52 4.02 1p0fB1 MET 2126 HB2 0.01 0.17 -0.17 -0.04 2.15 2.12 1p0fB1 MET 2126 HB3 0.02 -0.01 0.19 -0.04 2.03 2.19 1p0fB1 MET 2126 HG2 0.01 0.05 -0.16 -0.04 2.63 2.49 1p0fB1 MET 2126 HG3 0.01 -0.02 -0.05 -0.04 2.56 2.46 1p0fB1 MET 2126 HE3 0.03 0.00 0.00 -0.04 2.10 2.10 1p0fB1 THR 2127 H -0.01 -0.03 -0.27 -0.55 8.28 7.42 1p0fB1 THR 2127 HA -0.02 0.27 0.83 -0.75 4.39 4.73 1p0fB1 THR 2127 HB -0.03 0.04 0.06 -0.04 4.32 4.35 1p0fB1 THR 2127 HG23 -0.01 0.07 -0.22 -0.04 1.22 1.02 1p0fB1 SER 2128 H -0.06 0.24 0.13 -0.55 8.46 8.23 1p0fB1 SER 2128 HA -0.10 0.09 1.02 -0.75 4.49 4.74 1p0fB1 SER 2128 HB2 -0.12 0.08 -0.06 -0.04 3.95 3.82 1p0fB1 SER 2128 HB3 -0.09 0.02 0.08 -0.04 3.93 3.91 1p0fB1 ARG 2129 H -0.30 0.17 0.17 -0.55 8.46 7.95 1p0fB1 ARG 2129 HA -0.11 0.16 0.65 -0.75 4.34 4.28 1p0fB1 ARG 2129 HB2 -0.56 0.03 0.02 -0.04 1.90 1.34 1p0fB1 ARG 2129 HB3 -0.20 0.06 0.05 -0.04 1.80 1.67 1p0fB1 ARG 2129 HG2 -0.18 -0.08 -0.11 -0.04 1.67 1.25 1p0fB1 ARG 2129 HG3 -0.19 -0.00 -0.10 -0.04 1.67 1.34 1p0fB1 ARG 2129 HD2 -0.09 0.16 -0.23 -0.04 3.22 3.02 1p0fB1 ARG 2129 HD3 -0.09 0.05 -0.16 -0.04 3.22 2.98 1p0fB1 PHE 2130 H -0.09 0.05 -0.03 -0.55 8.34 7.71 1p0fB1 PHE 2130 HA -0.02 0.34 1.00 -0.75 4.62 5.19 1p0fB1 PHE 2130 HB2 -0.07 0.22 0.17 -0.04 3.15 3.43 1p0fB1 PHE 2130 HB3 -0.05 -0.01 -0.05 -0.04 3.06 2.90 1p0fB1 PHE 2130 HD2 -0.02 0.15 -0.13 -0.04 7.28 7.24 1p0fB1 PHE 2130 HE2 0.01 0.06 -0.01 -0.04 7.38 7.40 1p0fB1 PHE 2130 HZ 0.02 0.11 0.09 -0.04 7.32 7.50 1p0fB1 THR 2131 H 0.14 0.53 0.35 -0.55 8.28 8.74 1p0fB1 THR 2131 HA 0.06 0.35 0.86 -0.75 4.39 4.90 1p0fB1 THR 2131 HB 0.05 -0.06 0.03 -0.04 4.32 4.30 1p0fB1 THR 2131 HG23 0.05 -0.03 -0.27 -0.04 1.22 0.93 1p0fB1 CYS 2132 H 0.10 0.70 0.16 -0.55 8.50 8.92 1p0fB1 CYS 2132 HA 0.10 0.11 0.80 -0.75 4.58 4.83 1p0fB1 CYS 2132 HB2 0.02 0.00 -0.20 -0.04 2.97 2.76 1p0fB1 CYS 2132 HB3 0.16 0.05 0.00 -0.04 2.97 3.13 1p0fB1 ARG 2133 H 0.10 0.20 0.14 -0.55 8.46 8.34 1p0fB1 ARG 2133 HA 0.06 0.03 0.34 -0.75 4.34 4.02 1p0fB1 ARG 2133 HB2 0.14 0.22 -0.02 -0.04 1.90 2.21 1p0fB1 ARG 2133 HB3 0.01 0.02 0.21 -0.04 1.80 1.99 1p0fB1 ARG 2133 HG2 0.04 0.01 0.06 -0.04 1.67 1.73 1p0fB1 ARG 2133 HG3 0.16 -0.06 -0.11 -0.04 1.67 1.62 1p0fB1 ARG 2133 HD2 -0.08 0.03 -0.07 -0.04 3.22 3.05 1p0fB1 ARG 2133 HD3 -0.15 0.02 0.00 -0.04 3.22 3.05 1p0fB1 GLY 2134 H 0.06 0.02 -0.21 -0.55 8.43 7.76 1p0fB1 GLY 2134 HA2 0.04 -0.02 0.20 -0.51 4.01 3.72 1p0fB1 GLY 2134 HA3 0.04 0.08 0.35 -0.51 4.01 3.97 1p0fB1 LYS 2135 H 0.12 0.20 -0.56 -0.55 8.42 7.63 1p0fB1 LYS 2135 HA 0.06 0.25 1.01 -0.75 4.32 4.88 1p0fB1 LYS 2135 HB2 0.27 0.04 0.03 -0.04 1.87 2.18 1p0fB1 LYS 2135 HB3 0.15 0.08 0.01 -0.04 1.79 1.99 1p0fB1 LYS 2135 HG2 0.08 0.01 -0.07 -0.04 1.46 1.44 1p0fB1 LYS 2135 HG3 0.09 0.15 -0.27 -0.04 1.46 1.38 1p0fB1 LYS 2135 HD2 0.18 -0.02 0.00 -0.04 1.69 1.81 1p0fB1 LYS 2135 HD3 0.17 -0.00 0.01 -0.04 1.68 1.82 1p0fB1 LYS 2135 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 1p0fB1 LYS 2135 HE3 -0.01 0.05 0.02 -0.04 2.99 3.01 1p0fB1 PRO 2136 HA -0.02 0.28 0.70 -0.51 4.44 4.88 1p0fB1 PRO 2136 HB2 -0.17 0.01 -0.00 -0.04 2.28 2.07 1p0fB1 PRO 2136 HB3 -0.05 -0.01 0.10 -0.04 2.02 2.01 1p0fB1 PRO 2136 HG2 -0.12 0.06 0.15 -0.04 2.03 2.08 1p0fB1 PRO 2136 HG3 -0.05 0.02 0.10 -0.04 2.03 2.06 1p0fB1 PRO 2136 HD2 0.02 0.11 0.27 -0.04 3.68 4.04 1p0fB1 PRO 2136 HD3 0.00 0.13 0.15 -0.04 3.65 3.89 1p0fB1 ILE 2137 H 0.01 0.46 0.14 -0.55 8.25 8.31 1p0fB1 ILE 2137 HA -0.14 0.23 0.75 -0.75 4.18 4.27 1p0fB1 ILE 2137 HB 0.01 -0.11 -0.09 -0.04 1.89 1.67 1p0fB1 ILE 2137 HG12 -0.02 0.01 -0.28 -0.04 1.49 1.16 1p0fB1 ILE 2137 HG13 -0.19 -0.07 -0.26 -0.04 1.21 0.65 1p0fB1 ILE 2137 HG23 -0.23 0.03 -0.31 -0.04 0.93 0.37 1p0fB1 ILE 2137 HD13 -0.18 0.03 -0.34 -0.04 0.88 0.35 1p0fB1 TYR 2138 H 0.00 0.59 0.20 -0.55 8.29 8.53 1p0fB1 TYR 2138 HA 0.03 0.12 0.57 -0.75 4.56 4.53 1p0fB1 TYR 2138 HB2 -0.09 0.06 0.06 -0.04 3.06 3.05 1p0fB1 TYR 2138 HB3 -0.05 -0.04 0.17 -0.04 2.98 3.03 1p0fB1 TYR 2138 HD2 -0.01 0.15 -0.16 -0.04 7.15 7.09 1p0fB1 TYR 2138 HE2 0.03 0.06 -0.07 -0.04 6.85 6.83 1p0fB1 ASN 2139 H 0.16 0.55 0.27 -0.55 8.53 8.96 1p0fB1 ASN 2139 HA 0.17 0.22 0.89 -0.75 4.76 5.29 1p0fB1 ASN 2139 HB2 0.15 -0.01 -0.08 -0.04 2.88 2.89 1p0fB1 ASN 2139 HB3 0.15 0.04 -0.04 -0.04 2.79 2.90 1p0fB1 ASN 2139 HD21 -0.01 -0.01 -0.29 -0.04 7.03 6.68 1p0fB1 ASN 2139 HD22 -0.03 0.17 -0.18 -0.04 7.74 7.66 1p0fB1 LEU 2140 H 0.04 0.22 0.02 -0.55 8.37 8.10 1p0fB1 LEU 2140 HA -0.06 0.22 0.96 -0.75 4.35 4.71 1p0fB1 LEU 2140 HB2 -0.10 0.14 -0.09 -0.04 1.64 1.55 1p0fB1 LEU 2140 HB3 -0.07 -0.02 0.13 -0.04 1.64 1.64 1p0fB1 LEU 2140 HG -0.19 -0.01 -0.33 -0.04 1.64 1.07 1p0fB1 LEU 2140 HD13 -0.16 0.02 -0.04 -0.04 0.93 0.71 1p0fB1 LEU 2140 HD23 -0.15 -0.02 -0.13 -0.04 0.89 0.54 1p0fB1 MET 2141 H -0.04 0.25 0.07 -0.55 8.47 8.20 1p0fB1 MET 2141 HA -0.01 -0.03 0.31 -0.75 4.52 4.04 1p0fB1 MET 2141 HB2 -0.02 0.05 -0.04 -0.04 2.15 2.10 1p0fB1 MET 2141 HB3 0.09 0.17 0.27 -0.04 2.03 2.52 1p0fB1 MET 2141 HG2 -0.03 0.02 -0.03 -0.04 2.63 2.55 1p0fB1 MET 2141 HG3 -0.13 -0.04 -0.12 -0.04 2.56 2.22 1p0fB1 MET 2141 HE3 -0.84 -0.01 -0.10 -0.04 2.10 1.10 1p0fB1 GLY 2142 H 0.00 0.03 -0.38 -0.55 8.43 7.54 1p0fB1 GLY 2142 HA2 -0.00 0.01 0.20 -0.51 4.01 3.70 1p0fB1 GLY 2142 HA3 -0.00 0.05 0.37 -0.51 4.01 3.92 1p0fB1 THR 2143 H 0.03 0.40 -0.48 -0.55 8.28 7.68 1p0fB1 THR 2143 HA 0.05 0.23 0.96 -0.75 4.39 4.88 1p0fB1 THR 2143 HB 0.06 -0.05 -0.14 -0.04 4.32 4.15 1p0fB1 THR 2143 HG23 0.09 0.06 -0.40 -0.04 1.22 0.93 1p0fB1 SER 2144 H 0.02 0.20 0.14 -0.55 8.46 8.28 1p0fB1 SER 2144 HA -0.05 0.12 0.29 -0.75 4.49 4.10 1p0fB1 SER 2144 HB2 0.32 0.31 0.35 -0.04 3.95 4.88 1p0fB1 SER 2144 HB3 0.10 -0.03 0.04 -0.04 3.93 4.00 1p0fB1 THR 2145 H -0.16 0.22 0.16 -0.55 8.28 7.95 1p0fB1 THR 2145 HA 0.10 0.35 0.84 -0.75 4.39 4.92 1p0fB1 THR 2145 HB 0.06 0.04 -0.06 -0.04 4.32 4.32 1p0fB1 THR 2145 HG23 0.02 0.03 -0.48 -0.04 1.22 0.74 1p0fB1 PHE 2146 H 0.01 0.53 0.07 -0.55 8.34 8.40 1p0fB1 PHE 2146 HA 0.17 0.07 0.51 -0.75 4.62 4.61 1p0fB1 PHE 2146 HB2 -0.00 0.13 0.13 -0.04 3.15 3.36 1p0fB1 PHE 2146 HB3 0.02 -0.07 0.21 -0.04 3.06 3.18 1p0fB1 PHE 2146 HD2 0.10 0.08 -0.18 -0.04 7.28 7.23 1p0fB1 PHE 2146 HE2 0.23 0.13 -0.08 -0.04 7.38 7.62 1p0fB1 PHE 2146 HZ 0.05 -0.11 0.06 -0.04 7.32 7.28 1p0fB1 THR 2147 H 0.25 0.61 -0.86 -0.55 8.28 7.73 1p0fB1 THR 2147 HA -0.07 0.08 0.74 -0.75 4.39 4.38 1p0fB1 THR 2147 HB -0.17 -0.00 -0.18 -0.04 4.32 3.92 1p0fB1 THR 2147 HG23 0.08 -0.05 -0.39 -0.04 1.22 0.81 1p0fB1 GLU 2148 H -0.05 0.54 0.25 -0.55 8.60 8.80 1p0fB1 GLU 2148 HA 0.03 0.08 0.51 -0.75 4.29 4.16 1p0fB1 GLU 2148 HB2 0.11 -0.03 0.21 -0.04 2.09 2.34 1p0fB1 GLU 2148 HB3 0.05 0.04 0.11 -0.04 1.99 2.15 1p0fB1 GLU 2148 HG2 -0.14 0.01 0.10 -0.04 2.34 2.27 1p0fB1 GLU 2148 HG3 -0.30 0.00 0.07 -0.04 2.34 2.07 1p0fB1 TYR 2149 H 0.21 0.14 -0.18 -0.55 8.29 7.91 1p0fB1 TYR 2149 HA 0.10 0.36 0.97 -0.75 4.56 5.24 1p0fB1 TYR 2149 HB2 0.09 -0.08 -0.07 -0.04 3.06 2.96 1p0fB1 TYR 2149 HB3 0.09 0.04 -0.08 -0.04 2.98 2.99 1p0fB1 TYR 2149 HD2 0.05 -0.09 -0.26 -0.04 7.15 6.80 1p0fB1 TYR 2149 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.76 1p0fB1 THR 2150 H 0.19 0.51 0.32 -0.55 8.28 8.74 1p0fB1 THR 2150 HA 0.40 0.12 0.70 -0.75 4.39 4.86 1p0fB1 THR 2150 HB 0.24 0.06 -0.17 -0.04 4.32 4.41 1p0fB1 THR 2150 HG23 0.10 -0.04 -0.23 -0.04 1.22 1.01 1p0fB1 VAL 2151 H -0.06 0.27 0.15 -0.55 8.24 8.04 1p0fB1 VAL 2151 HA 0.01 0.28 1.02 -0.75 4.13 4.68 1p0fB1 VAL 2151 HB -0.19 -0.07 0.02 -0.04 2.12 1.83 1p0fB1 VAL 2151 HG13 -0.05 -0.02 -0.27 -0.04 0.97 0.58 1p0fB1 VAL 2151 HG23 -0.05 0.02 -0.28 -0.04 0.95 0.60 1p0fB1 VAL 2152 H -0.00 0.61 0.31 -0.55 8.24 8.60 1p0fB1 VAL 2152 HA -0.02 0.19 0.96 -0.75 4.13 4.50 1p0fB1 VAL 2152 HB -0.00 0.05 0.19 -0.04 2.12 2.32 1p0fB1 VAL 2152 HG13 0.02 0.02 -0.18 -0.04 0.97 0.79 1p0fB1 VAL 2152 HG23 0.01 0.04 -0.20 -0.04 0.95 0.76 1p0fB1 ALA 2153 H -0.01 0.19 0.22 -0.55 8.40 8.25 1p0fB1 ALA 2153 HA 0.01 0.22 0.64 -0.75 4.34 4.46 1p0fB1 ALA 2153 HB3 -0.01 0.00 0.16 -0.04 1.41 1.52 1p0fB1 ASP 2154 H 0.04 0.71 0.27 -0.55 8.40 8.87 1p0fB1 ASP 2154 HA 0.02 0.13 0.32 -0.75 4.63 4.34 1p0fB1 ASP 2154 HB2 0.04 -0.06 0.09 -0.04 2.71 2.74 1p0fB1 ASP 2154 HB3 0.06 -0.00 -0.17 -0.04 2.70 2.54 1p0fB1 ILE 2155 H -0.01 0.03 -0.49 -0.55 8.25 7.23 1p0fB1 ILE 2155 HA -0.02 0.29 0.80 -0.75 4.18 4.50 1p0fB1 ILE 2155 HB -0.04 -0.07 -0.13 -0.04 1.89 1.61 1p0fB1 ILE 2155 HG12 -0.03 -0.03 -0.02 -0.04 1.49 1.36 1p0fB1 ILE 2155 HG13 -0.04 0.06 -0.32 -0.04 1.21 0.87 1p0fB1 ILE 2155 HG23 -0.04 0.02 0.01 -0.04 0.93 0.87 1p0fB1 ILE 2155 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.71 1p0fB1 ALA 2156 H -0.02 0.52 -0.34 -0.55 8.40 8.02 1p0fB1 ALA 2156 HA -0.05 0.15 0.89 -0.75 4.34 4.57 1p0fB1 ALA 2156 HB3 -0.03 0.05 0.15 -0.04 1.41 1.54 1p0fB1 VAL 2157 H -0.02 0.28 -0.30 -0.55 8.24 7.65 1p0fB1 VAL 2157 HA -0.01 0.18 0.73 -0.75 4.13 4.28 1p0fB1 VAL 2157 HB 0.00 0.05 -0.33 -0.04 2.12 1.81 1p0fB1 VAL 2157 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.73 1p0fB1 VAL 2157 HG23 0.01 -0.01 -0.33 -0.04 0.95 0.57 1p0fB1 ALA 2158 H 0.00 0.40 0.09 -0.55 8.40 8.34 1p0fB1 ALA 2158 HA 0.01 0.16 0.90 -0.75 4.34 4.66 1p0fB1 ALA 2158 HB3 0.02 0.00 0.03 -0.04 1.41 1.42 1p0fB1 LYS 2159 H 0.01 0.17 0.08 -0.55 8.42 8.12 1p0fB1 LYS 2159 HA 0.00 0.19 0.62 -0.75 4.32 4.38 1p0fB1 LYS 2159 HB2 0.00 0.00 0.08 -0.04 1.87 1.91 1p0fB1 LYS 2159 HB3 0.00 -0.03 0.14 -0.04 1.79 1.87 1p0fB1 LYS 2159 HG2 -0.00 0.01 -0.19 -0.04 1.46 1.24 1p0fB1 LYS 2159 HG3 0.00 0.03 0.09 -0.04 1.46 1.54 1p0fB1 LYS 2159 HD2 0.00 0.02 0.07 -0.04 1.69 1.73 1p0fB1 LYS 2159 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1p0fB1 LYS 2159 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1p0fB1 LYS 2159 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 1p0fB1 ILE 2160 H -0.00 0.68 0.29 -0.55 8.25 8.67 1p0fB1 ILE 2160 HA -0.00 0.13 0.84 -0.75 4.18 4.39 1p0fB1 ILE 2160 HB -0.01 -0.12 0.08 -0.04 1.89 1.80 1p0fB1 ILE 2160 HG12 -0.00 0.05 -0.35 -0.04 1.49 1.15 1p0fB1 ILE 2160 HG13 -0.01 0.14 -0.44 -0.04 1.21 0.86 1p0fB1 ILE 2160 HG23 0.00 0.02 -0.36 -0.04 0.93 0.55 1p0fB1 ILE 2160 HD13 0.00 -0.02 -0.19 -0.04 0.88 0.63 1p0fB1 ASP 2161 H -0.02 0.09 0.10 -0.55 8.40 8.03 1p0fB1 ASP 2161 HA -0.02 0.13 0.41 -0.75 4.63 4.39 1p0fB1 ASP 2161 HB2 -0.03 0.04 0.11 -0.04 2.71 2.79 1p0fB1 ASP 2161 HB3 -0.04 -0.04 0.07 -0.04 2.70 2.65 1p0fB1 PRO 2162 HA -0.01 0.07 0.49 -0.51 4.44 4.48 1p0fB1 PRO 2162 HB2 -0.02 0.00 0.06 -0.04 2.28 2.29 1p0fB1 PRO 2162 HB3 -0.01 0.07 0.15 -0.04 2.02 2.19 1p0fB1 PRO 2162 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 1p0fB1 PRO 2162 HG3 -0.01 0.05 0.18 -0.04 2.03 2.21 1p0fB1 PRO 2162 HD2 -0.02 0.06 0.21 -0.04 3.68 3.90 1p0fB1 PRO 2162 HD3 -0.01 0.15 0.25 -0.04 3.65 4.00 1p0fB1 LYS 2163 H -0.03 0.02 -0.39 -0.55 8.42 7.47 1p0fB1 LYS 2163 HA -0.03 0.25 0.79 -0.75 4.32 4.57 1p0fB1 LYS 2163 HB2 -0.05 -0.02 -0.00 -0.04 1.87 1.76 1p0fB1 LYS 2163 HB3 -0.05 0.01 0.12 -0.04 1.79 1.83 1p0fB1 LYS 2163 HG2 -0.03 0.06 -0.10 -0.04 1.46 1.35 1p0fB1 LYS 2163 HG3 -0.03 -0.08 -0.11 -0.04 1.46 1.21 1p0fB1 LYS 2163 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.59 1p0fB1 LYS 2163 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 1p0fB1 LYS 2163 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.91 1p0fB1 LYS 2163 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1p0fB1 ALA 2164 H -0.04 0.50 -0.31 -0.55 8.40 8.00 1p0fB1 ALA 2164 HA -0.09 0.02 0.37 -0.75 4.34 3.88 1p0fB1 ALA 2164 HB3 -0.01 -0.03 0.02 -0.04 1.41 1.35 1p0fB1 PRO 2165 HA -0.03 0.15 0.46 -0.51 4.44 4.51 1p0fB1 PRO 2165 HB2 0.14 -0.18 -0.00 -0.04 2.28 2.20 1p0fB1 PRO 2165 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1p0fB1 PRO 2165 HG2 -0.48 0.04 0.06 -0.04 2.03 1.61 1p0fB1 PRO 2165 HG3 -0.18 0.16 0.10 -0.04 2.03 2.07 1p0fB1 PRO 2165 HD2 -0.19 0.00 0.16 -0.04 3.68 3.62 1p0fB1 PRO 2165 HD3 -0.23 0.20 0.23 -0.04 3.65 3.82 1p0fB1 LEU 2166 H -0.00 0.22 0.14 -0.55 8.37 8.17 1p0fB1 LEU 2166 HA -0.02 0.15 0.34 -0.75 4.35 4.06 1p0fB1 LEU 2166 HB2 -0.02 -0.02 0.05 -0.04 1.64 1.61 1p0fB1 LEU 2166 HB3 -0.04 -0.00 -0.01 -0.04 1.64 1.54 1p0fB1 LEU 2166 HG -0.02 0.02 0.07 -0.04 1.64 1.67 1p0fB1 LEU 2166 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 1p0fB1 LEU 2166 HD23 -0.04 0.03 -0.07 -0.04 0.89 0.77 1p0fB1 GLU 2167 H 0.04 0.12 -0.37 -0.55 8.60 7.84 1p0fB1 GLU 2167 HA -0.04 0.08 0.33 -0.75 4.29 3.91 1p0fB1 GLU 2167 HB2 0.08 0.03 -0.08 -0.04 2.09 2.09 1p0fB1 GLU 2167 HB3 -0.10 -0.02 -0.07 -0.04 1.99 1.76 1p0fB1 GLU 2167 HG2 0.01 0.10 0.03 -0.04 2.34 2.43 1p0fB1 GLU 2167 HG3 -0.01 0.01 -0.07 -0.04 2.34 2.23 1p0fB1 SER 2168 H 0.06 0.64 -0.66 -0.55 8.46 7.95 1p0fB1 SER 2168 HA -0.14 -0.01 0.28 -0.75 4.49 3.86 1p0fB1 SER 2168 HB2 0.03 0.14 -0.11 -0.04 3.95 3.97 1p0fB1 SER 2168 HB3 0.03 -0.06 -0.02 -0.04 3.93 3.84 1p0fB1 CYS 2169 H -0.04 0.42 -0.62 -0.55 8.50 7.71 1p0fB1 CYS 2169 HA -0.02 0.15 0.00 -0.75 4.58 3.96 1p0fB1 CYS 2169 HB2 -0.04 -0.02 -0.17 -0.04 2.97 2.70 1p0fB1 CYS 2169 HB3 -0.06 0.13 -0.03 -0.04 2.97 2.97 1p0fB1 LEU 2170 H -0.08 0.50 -0.46 -0.55 8.37 7.78 1p0fB1 LEU 2170 HA 0.01 -0.04 0.30 -0.75 4.35 3.88 1p0fB1 LEU 2170 HB2 -0.13 0.14 -0.06 -0.04 1.64 1.55 1p0fB1 LEU 2170 HB3 0.05 -0.16 -0.01 -0.04 1.64 1.49 1p0fB1 LEU 2170 HG -0.09 0.18 -0.05 -0.04 1.64 1.65 1p0fB1 LEU 2170 HD13 -0.05 0.03 -0.13 -0.04 0.93 0.73 1p0fB1 LEU 2170 HD23 -0.02 -0.03 -0.14 -0.04 0.89 0.66 1p0fB1 ILE 2171 H -0.05 0.63 -0.40 -0.55 8.25 7.87 1p0fB1 ILE 2171 HA 0.12 -0.12 0.35 -0.75 4.18 3.78 1p0fB1 ILE 2171 HB -0.02 0.27 0.02 -0.04 1.89 2.13 1p0fB1 ILE 2171 HG12 -0.14 -0.04 -0.09 -0.04 1.49 1.18 1p0fB1 ILE 2171 HG13 -0.26 -0.08 -0.04 -0.04 1.21 0.79 1p0fB1 ILE 2171 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.82 1p0fB1 ILE 2171 HD13 -0.14 0.01 -0.13 -0.04 0.88 0.58 1p0fB1 GLY 2172 H 0.08 0.46 -0.55 -0.55 8.43 7.87 1p0fB1 GLY 2172 HA2 0.20 0.14 0.40 -0.51 4.01 4.24 1p0fB1 GLY 2172 HA3 0.11 -0.03 0.39 -0.51 4.01 3.98 1p0fB1 CYS 2173 H 0.24 0.27 -0.53 -0.55 8.50 7.93 1p0fB1 CYS 2173 HA 0.79 0.15 0.36 -0.75 4.58 5.13 1p0fB1 CYS 2173 HB2 0.28 0.37 -0.05 -0.04 2.97 3.53 1p0fB1 CYS 2173 HB3 0.04 -0.23 -0.00 -0.04 2.97 2.74 1p0fB1 GLY 2174 H 0.11 0.13 0.10 -0.55 8.43 8.22 1p0fB1 GLY 2174 HA2 0.12 -0.01 0.35 -0.51 4.01 3.96 1p0fB1 GLY 2174 HA3 0.10 0.04 0.30 -0.51 4.01 3.94 1p0fB1 PHE 2175 H 0.21 0.49 -0.10 -0.55 8.34 8.39 1p0fB1 PHE 2175 HA 0.05 0.09 0.43 -0.75 4.62 4.43 1p0fB1 PHE 2175 HB2 -0.06 -0.03 -0.12 -0.04 3.15 2.90 1p0fB1 PHE 2175 HB3 -0.08 0.00 -0.29 -0.04 3.06 2.65 1p0fB1 PHE 2175 HD2 -0.12 0.00 -0.20 -0.04 7.28 6.92 1p0fB1 PHE 2175 HE2 -0.35 0.08 -0.13 -0.04 7.38 6.93 1p0fB1 PHE 2175 HZ -0.38 0.10 -0.14 -0.04 7.32 6.86 1p0fB1 ALA 2176 H 0.14 0.17 -0.17 -0.55 8.40 7.99 1p0fB1 ALA 2176 HA -0.06 0.07 0.32 -0.75 4.34 3.92 1p0fB1 ALA 2176 HB3 -0.47 0.06 -0.01 -0.04 1.41 0.95 1p0fB1 THR 2177 H 0.10 0.57 -0.35 -0.55 8.28 8.05 1p0fB1 THR 2177 HA 0.08 -0.09 0.19 -0.75 4.39 3.83 1p0fB1 THR 2177 HB 0.14 0.07 0.10 -0.04 4.32 4.58 1p0fB1 THR 2177 HG23 0.12 -0.03 -0.15 -0.04 1.22 1.12 1p0fB1 GLY 2178 H 0.01 0.49 -0.02 -0.55 8.43 8.37 1p0fB1 GLY 2178 HA2 -0.00 0.01 0.35 -0.51 4.01 3.86 1p0fB1 GLY 2178 HA3 -0.02 0.16 0.29 -0.51 4.01 3.93 1p0fB1 TYR 2179 H -0.19 0.54 -0.18 -0.55 8.29 7.91 1p0fB1 TYR 2179 HA -0.22 0.11 0.38 -0.75 4.56 4.08 1p0fB1 TYR 2179 HB2 -1.19 -0.02 0.07 -0.04 3.06 1.88 1p0fB1 TYR 2179 HB3 -0.34 -0.00 0.06 -0.04 2.98 2.66 1p0fB1 TYR 2179 HD2 0.04 0.01 -0.18 -0.04 7.15 6.98 1p0fB1 TYR 2179 HE2 0.14 0.07 -0.13 -0.04 6.85 6.89 1p0fB1 GLY 2180 H 0.15 0.60 -0.20 -0.55 8.43 8.43 1p0fB1 GLY 2180 HA2 -0.27 0.00 0.42 -0.51 4.01 3.65 1p0fB1 GLY 2180 HA3 -0.20 0.17 0.40 -0.51 4.01 3.88 1p0fB1 ALA 2181 H -0.07 0.48 -0.34 -0.55 8.40 7.93 1p0fB1 ALA 2181 HA -0.09 -0.05 0.32 -0.75 4.34 3.77 1p0fB1 ALA 2181 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 1p0fB1 ALA 2182 H -0.17 0.39 -0.36 -0.55 8.40 7.72 1p0fB1 ALA 2182 HA -0.16 0.04 0.52 -0.75 4.34 3.98 1p0fB1 ALA 2182 HB3 -0.20 0.03 -0.04 -0.04 1.41 1.16 1p0fB1 VAL 2183 H -0.34 0.48 0.05 -0.55 8.24 7.88 1p0fB1 VAL 2183 HA -0.24 0.15 0.48 -0.75 4.13 3.76 1p0fB1 VAL 2183 HB -0.34 -0.05 0.05 -0.04 2.12 1.74 1p0fB1 VAL 2183 HG13 -0.11 0.01 -0.15 -0.04 0.97 0.67 1p0fB1 VAL 2183 HG23 -0.55 0.00 -0.02 -0.04 0.95 0.34 1p0fB1 ASN 2184 H -0.27 0.58 0.02 -0.55 8.53 8.31 1p0fB1 ASN 2184 HA -0.18 0.21 0.83 -0.75 4.76 4.86 1p0fB1 ASN 2184 HB2 -0.35 0.22 0.12 -0.04 2.88 2.82 1p0fB1 ASN 2184 HB3 -0.25 -0.05 -0.09 -0.04 2.79 2.36 1p0fB1 ASN 2184 HD21 -1.79 -0.13 -0.09 -0.04 7.03 4.97 1p0fB1 ASN 2184 HD22 -1.25 0.35 -0.01 -0.04 7.74 6.79 1p0fB1 THR 2185 H -0.16 0.29 -0.00 -0.55 8.28 7.85 1p0fB1 THR 2185 HA -0.08 0.12 0.48 -0.75 4.39 4.16 1p0fB1 THR 2185 HB -0.07 0.10 0.11 -0.04 4.32 4.42 1p0fB1 THR 2185 HG23 -0.03 -0.02 -0.26 -0.04 1.22 0.86 1p0fB1 ALA 2186 H -0.10 0.66 0.08 -0.55 8.40 8.49 1p0fB1 ALA 2186 HA 0.03 0.04 0.36 -0.75 4.34 4.01 1p0fB1 ALA 2186 HB3 -0.06 -0.02 0.02 -0.04 1.41 1.31 1p0fB1 LYS 2187 H -0.18 0.03 -0.58 -0.55 8.42 7.14 1p0fB1 LYS 2187 HA -0.17 0.19 0.10 -0.75 4.32 3.68 1p0fB1 LYS 2187 HB2 -0.03 0.23 0.03 -0.04 1.87 2.05 1p0fB1 LYS 2187 HB3 -0.07 -0.08 0.11 -0.04 1.79 1.71 1p0fB1 LYS 2187 HG2 -0.09 0.03 -0.08 -0.04 1.46 1.29 1p0fB1 LYS 2187 HG3 -0.07 0.12 -0.55 -0.04 1.46 0.92 1p0fB1 LYS 2187 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.54 1p0fB1 LYS 2187 HD3 -0.03 -0.09 -0.03 -0.04 1.68 1.50 1p0fB1 LYS 2187 HE2 -0.05 -0.03 0.01 -0.04 2.99 2.88 1p0fB1 LYS 2187 HE3 -0.04 0.11 0.00 -0.04 2.99 3.02 1p0fB1 VAL 2188 H -0.38 0.41 -0.01 -0.55 8.24 7.72 1p0fB1 VAL 2188 HA -1.35 -0.03 0.26 -0.75 4.13 2.25 1p0fB1 VAL 2188 HB -0.28 0.00 -0.07 -0.04 2.12 1.74 1p0fB1 VAL 2188 HG13 -0.18 0.00 -0.23 -0.04 0.97 0.52 1p0fB1 VAL 2188 HG23 -0.40 -0.00 -0.05 -0.04 0.95 0.46 1p0fB1 THR 2189 H -0.13 0.01 0.12 -0.55 8.28 7.73 1p0fB1 THR 2189 HA -0.06 0.27 0.88 -0.75 4.39 4.73 1p0fB1 THR 2189 HB 0.03 0.04 0.08 -0.04 4.32 4.42 1p0fB1 THR 2189 HG23 0.03 0.04 -0.03 -0.04 1.22 1.22 1p0fB1 PRO 2190 HA -0.01 0.15 0.43 -0.51 4.44 4.50 1p0fB1 PRO 2190 HB2 0.00 -0.07 0.10 -0.04 2.28 2.27 1p0fB1 PRO 2190 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 1p0fB1 PRO 2190 HG2 -0.01 -0.06 0.10 -0.04 2.03 2.03 1p0fB1 PRO 2190 HG3 -0.01 0.22 0.12 -0.04 2.03 2.31 1p0fB1 PRO 2190 HD2 -0.00 0.01 0.21 -0.04 3.68 3.86 1p0fB1 PRO 2190 HD3 -0.02 0.19 0.26 -0.04 3.65 4.03 1p0fB1 GLY 2191 H 0.00 0.82 0.27 -0.55 8.43 8.98 1p0fB1 GLY 2191 HA2 0.00 -0.01 0.41 -0.51 4.01 3.90 1p0fB1 GLY 2191 HA3 0.01 0.06 0.52 -0.51 4.01 4.08 1p0fB1 SER 2192 H 0.04 0.46 -0.31 -0.55 8.46 8.10 1p0fB1 SER 2192 HA 0.05 0.12 0.52 -0.75 4.49 4.43 1p0fB1 SER 2192 HB2 0.28 -0.08 0.13 -0.04 3.95 4.23 1p0fB1 SER 2192 HB3 0.20 0.06 0.01 -0.04 3.93 4.17 1p0fB1 THR 2193 H 0.04 0.14 0.28 -0.55 8.28 8.19 1p0fB1 THR 2193 HA 0.02 0.19 1.10 -0.75 4.39 4.95 1p0fB1 THR 2193 HB -0.01 0.03 0.06 -0.04 4.32 4.36 1p0fB1 THR 2193 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.16 1p0fB1 CYS 2194 H 0.02 0.80 0.38 -0.55 8.50 9.16 1p0fB1 CYS 2194 HA 0.10 0.32 1.17 -0.75 4.58 5.42 1p0fB1 CYS 2194 HB2 0.01 -0.04 0.06 -0.04 2.97 2.95 1p0fB1 CYS 2194 HB3 0.04 -0.02 0.03 -0.04 2.97 2.98 1p0fB1 ALA 2195 H 0.07 0.62 0.42 -0.55 8.40 8.96 1p0fB1 ALA 2195 HA -0.10 0.20 0.91 -0.75 4.34 4.59 1p0fB1 ALA 2195 HB3 -0.01 -0.00 -0.01 -0.04 1.41 1.35 1p0fB1 VAL 2196 H -0.19 0.72 0.29 -0.55 8.24 8.50 1p0fB1 VAL 2196 HA 0.08 0.20 1.09 -0.75 4.13 4.75 1p0fB1 VAL 2196 HB -0.11 -0.05 0.04 -0.04 2.12 1.96 1p0fB1 VAL 2196 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.78 1p0fB1 VAL 2196 HG23 -0.03 0.00 -0.29 -0.04 0.95 0.59 1p0fB1 PHE 2197 H 0.34 0.69 0.35 -0.55 8.34 9.18 1p0fB1 PHE 2197 HA 0.02 0.26 1.04 -0.75 4.62 5.19 1p0fB1 PHE 2197 HB2 0.03 -0.09 0.24 -0.04 3.15 3.28 1p0fB1 PHE 2197 HB3 0.04 -0.07 0.05 -0.04 3.06 3.03 1p0fB1 PHE 2197 HD2 0.02 0.01 -0.11 -0.04 7.28 7.16 1p0fB1 PHE 2197 HE2 0.02 0.03 -0.18 -0.04 7.38 7.21 1p0fB1 PHE 2197 HZ 0.02 0.10 -0.22 -0.04 7.32 7.19 1p0fB1 GLY 2198 H 0.10 0.70 0.31 -0.55 8.43 8.99 1p0fB1 GLY 2198 HA2 0.14 -0.02 0.41 -0.51 4.01 4.03 1p0fB1 GLY 2198 HA3 0.13 0.07 0.64 -0.51 4.01 4.33 1p0fB1 LEU 2199 H 0.15 0.10 0.08 -0.55 8.37 8.15 1p0fB1 LEU 2199 HA 0.07 0.13 0.63 -0.75 4.35 4.42 1p0fB1 LEU 2199 HB2 0.23 -0.01 0.13 -0.04 1.64 1.95 1p0fB1 LEU 2199 HB3 -0.01 0.09 0.03 -0.04 1.64 1.71 1p0fB1 LEU 2199 HG 0.08 -0.07 -0.24 -0.04 1.64 1.37 1p0fB1 LEU 2199 HD13 0.11 0.01 -0.23 -0.04 0.93 0.78 1p0fB1 LEU 2199 HD23 -0.17 0.01 -0.30 -0.04 0.89 0.39 1p0fB1 GLY 2200 H 0.18 0.20 -0.18 -0.55 8.43 8.08 1p0fB1 GLY 2200 HA2 0.16 0.41 0.84 -0.51 4.01 4.91 1p0fB1 GLY 2200 HA3 0.12 -0.01 0.39 -0.51 4.01 4.00 1p0fB1 GLY 2201 H 0.07 0.20 0.21 -0.55 8.43 8.37 1p0fB1 GLY 2201 HA2 0.08 0.14 0.29 -0.51 4.01 4.01 1p0fB1 GLY 2201 HA3 0.07 -0.01 0.34 -0.51 4.01 3.91 1p0fB1 VAL 2202 H 0.10 0.07 -0.01 -0.55 8.24 7.85 1p0fB1 VAL 2202 HA 0.08 0.19 0.48 -0.75 4.13 4.12 1p0fB1 VAL 2202 HB 0.09 0.04 0.12 -0.04 2.12 2.33 1p0fB1 VAL 2202 HG13 0.06 0.02 -0.16 -0.04 0.97 0.85 1p0fB1 VAL 2202 HG23 0.09 -0.00 0.08 -0.04 0.95 1.07 1p0fB1 GLY 2203 H 0.13 0.01 -0.19 -0.55 8.43 7.83 1p0fB1 GLY 2203 HA2 0.05 0.04 0.33 -0.51 4.01 3.92 1p0fB1 GLY 2203 HA3 0.08 0.33 0.38 -0.51 4.01 4.29 1p0fB1 PHE 2204 H 0.37 0.62 -0.23 -0.55 8.34 8.54 1p0fB1 PHE 2204 HA 0.06 0.06 0.37 -0.75 4.62 4.35 1p0fB1 PHE 2204 HB2 0.08 0.10 0.04 -0.04 3.15 3.33 1p0fB1 PHE 2204 HB3 0.10 0.00 -0.11 -0.04 3.06 3.01 1p0fB1 PHE 2204 HD2 0.07 0.11 -0.21 -0.04 7.28 7.21 1p0fB1 PHE 2204 HE2 0.07 0.11 -0.28 -0.04 7.38 7.23 1p0fB1 PHE 2204 HZ 0.09 0.07 -0.04 -0.04 7.32 7.40 1p0fB1 SER 2205 H 0.17 0.36 -0.30 -0.55 8.46 8.14 1p0fB1 SER 2205 HA 0.09 0.06 0.38 -0.75 4.49 4.27 1p0fB1 SER 2205 HB2 -0.02 0.07 0.22 -0.04 3.95 4.18 1p0fB1 SER 2205 HB3 -0.38 -0.01 0.16 -0.04 3.93 3.65 1p0fB1 ALA 2206 H 0.02 0.44 -0.31 -0.55 8.40 8.01 1p0fB1 ALA 2206 HA -0.07 0.25 0.21 -0.75 4.34 3.98 1p0fB1 ALA 2206 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1p0fB1 ILE 2207 H -0.01 0.37 -0.31 -0.55 8.25 7.75 1p0fB1 ILE 2207 HA -0.04 0.00 0.31 -0.75 4.18 3.69 1p0fB1 ILE 2207 HB -0.05 0.16 0.09 -0.04 1.89 2.04 1p0fB1 ILE 2207 HG12 -0.12 -0.05 -0.14 -0.04 1.49 1.13 1p0fB1 ILE 2207 HG13 -0.13 0.12 -0.04 -0.04 1.21 1.12 1p0fB1 ILE 2207 HG23 -0.04 0.06 -0.34 -0.04 0.93 0.57 1p0fB1 ILE 2207 HD13 -0.39 -0.03 -0.11 -0.04 0.88 0.30 1p0fB1 VAL 2208 H 0.09 0.41 -0.22 -0.55 8.24 7.98 1p0fB1 VAL 2208 HA 0.13 0.23 0.41 -0.75 4.13 4.15 1p0fB1 VAL 2208 HB 0.23 0.04 0.10 -0.04 2.12 2.44 1p0fB1 VAL 2208 HG13 0.35 -0.02 -0.09 -0.04 0.97 1.17 1p0fB1 VAL 2208 HG23 0.26 0.07 0.02 -0.04 0.95 1.26 1p0fB1 GLY 2209 H 0.01 0.31 -0.45 -0.55 8.43 7.76 1p0fB1 GLY 2209 HA2 -0.39 0.02 0.42 -0.51 4.01 3.55 1p0fB1 GLY 2209 HA3 -0.33 0.05 0.35 -0.51 4.01 3.57 1p0fB1 CYS 2210 H -0.07 0.60 -0.12 -0.55 8.50 8.35 1p0fB1 CYS 2210 HA -0.12 0.03 0.32 -0.75 4.58 4.05 1p0fB1 CYS 2210 HB2 -0.04 0.10 0.04 -0.04 2.97 3.03 1p0fB1 CYS 2210 HB3 -0.04 -0.03 -0.09 -0.04 2.97 2.76 1p0fB1 LYS 2211 H -0.00 0.47 -0.32 -0.55 8.42 8.02 1p0fB1 LYS 2211 HA 0.00 0.08 0.39 -0.75 4.32 4.03 1p0fB1 LYS 2211 HB2 0.03 0.03 0.09 -0.04 1.87 1.98 1p0fB1 LYS 2211 HB3 0.07 0.09 0.14 -0.04 1.79 2.04 1p0fB1 LYS 2211 HG2 0.05 -0.02 -0.18 -0.04 1.46 1.26 1p0fB1 LYS 2211 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 1p0fB1 LYS 2211 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.64 1p0fB1 LYS 2211 HD3 0.08 0.02 -0.06 -0.04 1.68 1.68 1p0fB1 LYS 2211 HE2 0.06 0.00 -0.09 -0.04 2.99 2.93 1p0fB1 LYS 2211 HE3 0.06 -0.04 -0.05 -0.04 2.99 2.91 1p0fB1 ALA 2212 H 0.04 0.47 -0.14 -0.55 8.40 8.22 1p0fB1 ALA 2212 HA 0.07 0.03 0.39 -0.75 4.34 4.07 1p0fB1 ALA 2212 HB3 0.14 0.00 0.09 -0.04 1.41 1.60 1p0fB1 ALA 2213 H -0.07 0.35 -0.46 -0.55 8.40 7.67 1p0fB1 ALA 2213 HA -0.06 0.05 0.43 -0.75 4.34 4.01 1p0fB1 ALA 2213 HB3 -0.14 0.05 -0.07 -0.04 1.41 1.20 1p0fB1 GLY 2214 H -0.02 0.42 -0.62 -0.55 8.43 7.66 1p0fB1 GLY 2214 HA2 -0.00 0.07 0.25 -0.51 4.01 3.82 1p0fB1 GLY 2214 HA3 -0.01 0.02 0.58 -0.51 4.01 4.09 1p0fB1 ALA 2215 H -0.03 0.48 -0.04 -0.55 8.40 8.26 1p0fB1 ALA 2215 HA 0.00 -0.02 0.39 -0.75 4.34 3.96 1p0fB1 ALA 2215 HB3 -0.01 -0.01 -0.12 -0.04 1.41 1.23 1p0fB1 SER 2216 H 0.01 0.52 0.11 -0.55 8.46 8.56 1p0fB1 SER 2216 HA -0.00 0.14 0.68 -0.75 4.49 4.55 1p0fB1 SER 2216 HB2 -0.00 -0.07 0.09 -0.04 3.95 3.93 1p0fB1 SER 2216 HB3 -0.00 -0.05 0.13 -0.04 3.93 3.97 1p0fB1 ARG 2217 H -0.00 0.34 0.15 -0.55 8.46 8.40 1p0fB1 ARG 2217 HA -0.02 0.17 0.79 -0.75 4.34 4.53 1p0fB1 ARG 2217 HB2 -0.01 -0.08 0.12 -0.04 1.90 1.89 1p0fB1 ARG 2217 HB3 -0.03 -0.03 -0.02 -0.04 1.80 1.68 1p0fB1 ARG 2217 HG2 -0.02 0.08 -0.01 -0.04 1.67 1.67 1p0fB1 ARG 2217 HG3 -0.01 -0.00 -0.38 -0.04 1.67 1.23 1p0fB1 ARG 2217 HD2 -0.02 0.02 -0.05 -0.04 3.22 3.13 1p0fB1 ARG 2217 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1p0fB1 ILE 2218 H -0.04 0.17 0.11 -0.55 8.25 7.94 1p0fB1 ILE 2218 HA -0.04 0.19 0.85 -0.75 4.18 4.43 1p0fB1 ILE 2218 HB -0.04 0.01 0.11 -0.04 1.89 1.92 1p0fB1 ILE 2218 HG12 -0.02 -0.02 -0.24 -0.04 1.49 1.17 1p0fB1 ILE 2218 HG13 -0.02 -0.05 -0.68 -0.04 1.21 0.42 1p0fB1 ILE 2218 HG23 -0.06 -0.02 -0.27 -0.04 0.93 0.54 1p0fB1 ILE 2218 HD13 -0.01 0.11 -0.27 -0.04 0.88 0.66 1p0fB1 ILE 2219 H -0.08 0.78 0.25 -0.55 8.25 8.65 1p0fB1 ILE 2219 HA -0.14 0.30 0.96 -0.75 4.18 4.55 1p0fB1 ILE 2219 HB -0.14 -0.05 0.21 -0.04 1.89 1.87 1p0fB1 ILE 2219 HG12 -0.08 0.01 -0.15 -0.04 1.49 1.23 1p0fB1 ILE 2219 HG13 -0.06 0.02 -0.11 -0.04 1.21 1.01 1p0fB1 ILE 2219 HG23 -0.17 -0.01 -0.26 -0.04 0.93 0.44 1p0fB1 ILE 2219 HD13 -0.06 0.00 -0.12 -0.04 0.88 0.67 1p0fB1 GLY 2220 H -0.21 0.62 0.40 -0.55 8.43 8.69 1p0fB1 GLY 2220 HA2 -0.21 0.13 0.76 -0.51 4.01 4.18 1p0fB1 GLY 2220 HA3 -0.22 -0.01 0.32 -0.51 4.01 3.59 1p0fB1 VAL 2221 H -0.26 0.79 0.39 -0.55 8.24 8.61 1p0fB1 VAL 2221 HA -0.16 0.31 1.16 -0.75 4.13 4.68 1p0fB1 VAL 2221 HB -0.74 -0.09 0.14 -0.04 2.12 1.39 1p0fB1 VAL 2221 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.76 1p0fB1 VAL 2221 HG23 -0.60 0.04 -0.25 -0.04 0.95 0.10 1p0fB1 GLY 2222 H 0.17 0.64 0.33 -0.55 8.43 9.03 1p0fB1 GLY 2222 HA2 0.13 0.05 0.75 -0.51 4.01 4.43 1p0fB1 GLY 2222 HA3 0.22 -0.00 0.32 -0.51 4.01 4.04 1p0fB1 THR 2223 H 0.08 0.16 0.18 -0.55 8.28 8.15 1p0fB1 THR 2223 HA -0.02 0.14 0.85 -0.75 4.39 4.61 1p0fB1 THR 2223 HB -0.18 0.05 0.18 -0.04 4.32 4.33 1p0fB1 THR 2223 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 1p0fB1 HIS 2224 H 0.03 0.06 -0.17 -0.55 8.41 7.79 1p0fB1 HIS 2224 HA -0.12 0.22 1.03 -0.75 4.63 5.01 1p0fB1 HIS 2224 HB2 -0.02 -0.02 0.17 -0.04 3.26 3.36 1p0fB1 HIS 2224 HB3 -0.06 0.24 0.18 -0.04 3.20 3.52 1p0fB1 HIS 2224 HD2 0.04 -0.14 -0.01 -0.04 6.97 6.82 1p0fB1 HIS 2224 HE1 0.01 0.06 -0.06 -0.04 7.75 7.72 1p0fB1 LYS 2225 H -0.32 0.28 0.01 -0.55 8.42 7.84 1p0fB1 LYS 2225 HA -2.34 0.04 0.30 -0.75 4.32 1.57 1p0fB1 LYS 2225 HB2 -0.30 0.05 0.07 -0.04 1.87 1.65 1p0fB1 LYS 2225 HB3 -0.34 0.02 0.07 -0.04 1.79 1.50 1p0fB1 LYS 2225 HG2 -0.15 -0.02 0.08 -0.04 1.46 1.32 1p0fB1 LYS 2225 HG3 -0.14 0.04 -0.18 -0.04 1.46 1.15 1p0fB1 LYS 2225 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 1p0fB1 LYS 2225 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 1p0fB1 LYS 2225 HE2 -0.04 0.00 0.01 -0.04 2.99 2.92 1p0fB1 LYS 2225 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.89 1p0fB1 ASP 2226 H -0.14 0.13 -0.33 -0.55 8.40 7.50 1p0fB1 ASP 2226 HA -0.05 0.08 0.43 -0.75 4.63 4.34 1p0fB1 ASP 2226 HB2 -0.02 0.29 0.13 -0.04 2.71 3.06 1p0fB1 ASP 2226 HB3 -0.02 -0.02 0.10 -0.04 2.70 2.71 1p0fB1 LYS 2227 H -0.10 0.43 -0.30 -0.55 8.42 7.89 1p0fB1 LYS 2227 HA 0.13 0.09 0.62 -0.75 4.32 4.40 1p0fB1 LYS 2227 HB2 0.20 0.06 0.04 -0.04 1.87 2.13 1p0fB1 LYS 2227 HB3 0.46 -0.04 0.03 -0.04 1.79 2.21 1p0fB1 LYS 2227 HG2 0.08 -0.03 -0.08 -0.04 1.46 1.39 1p0fB1 LYS 2227 HG3 0.06 0.04 -0.08 -0.04 1.46 1.44 1p0fB1 LYS 2227 HD2 0.19 -0.19 0.01 -0.04 1.69 1.67 1p0fB1 LYS 2227 HD3 0.33 0.18 0.06 -0.04 1.68 2.22 1p0fB1 LYS 2227 HE2 0.00 0.37 -0.21 -0.04 2.99 3.12 1p0fB1 LYS 2227 HE3 -0.08 -0.10 -0.32 -0.04 2.99 2.45 1p0fB1 PHE 2228 H 0.00 0.38 -0.27 -0.55 8.34 7.90 1p0fB1 PHE 2228 HA 0.04 -0.03 0.29 -0.75 4.62 4.16 1p0fB1 PHE 2228 HB2 0.03 0.23 0.14 -0.04 3.15 3.51 1p0fB1 PHE 2228 HB3 0.02 -0.01 -0.04 -0.04 3.06 2.98 1p0fB1 PHE 2228 HD2 0.02 0.01 -0.11 -0.04 7.28 7.16 1p0fB1 PHE 2228 HE2 0.02 -0.06 -0.20 -0.04 7.38 7.10 1p0fB1 PHE 2228 HZ 0.01 0.15 -0.35 -0.04 7.32 7.09 1p0fB1 PRO 2229 HA 0.09 0.09 0.41 -0.51 4.44 4.52 1p0fB1 PRO 2229 HB2 0.07 0.02 0.02 -0.04 2.28 2.35 1p0fB1 PRO 2229 HB3 0.06 0.05 0.05 -0.04 2.02 2.13 1p0fB1 PRO 2229 HG2 0.06 0.06 0.05 -0.04 2.03 2.15 1p0fB1 PRO 2229 HG3 0.09 0.03 0.03 -0.04 2.03 2.14 1p0fB1 PRO 2229 HD2 0.10 0.27 -0.22 -0.04 3.68 3.80 1p0fB1 PRO 2229 HD3 0.16 0.18 0.08 -0.04 3.65 4.03 1p0fB1 LYS 2230 H 0.16 0.20 -0.30 -0.55 8.42 7.93 1p0fB1 LYS 2230 HA 0.11 0.05 0.36 -0.75 4.32 4.09 1p0fB1 LYS 2230 HB2 0.26 0.16 0.12 -0.04 1.87 2.38 1p0fB1 LYS 2230 HB3 0.27 -0.01 -0.10 -0.04 1.79 1.92 1p0fB1 LYS 2230 HG2 0.04 -0.02 0.02 -0.04 1.46 1.46 1p0fB1 LYS 2230 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.38 1p0fB1 LYS 2230 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1p0fB1 LYS 2230 HD3 -0.04 0.00 -0.01 -0.04 1.68 1.59 1p0fB1 LYS 2230 HE2 -0.19 -0.09 -0.06 -0.04 2.99 2.61 1p0fB1 LYS 2230 HE3 -0.04 -0.02 -0.10 -0.04 2.99 2.78 1p0fB1 ALA 2231 H 0.29 0.50 -0.12 -0.55 8.40 8.52 1p0fB1 ALA 2231 HA -0.05 -0.00 0.32 -0.75 4.34 3.86 1p0fB1 ALA 2231 HB3 -0.14 0.01 -0.00 -0.04 1.41 1.23 1p0fB1 ILE 2232 H 0.07 0.53 -0.23 -0.55 8.25 8.07 1p0fB1 ILE 2232 HA -0.01 0.21 0.40 -0.75 4.18 4.03 1p0fB1 ILE 2232 HB 0.04 0.08 0.11 -0.04 1.89 2.08 1p0fB1 ILE 2232 HG12 0.02 0.18 -0.02 -0.04 1.49 1.63 1p0fB1 ILE 2232 HG13 0.01 -0.07 -0.09 -0.04 1.21 1.01 1p0fB1 ILE 2232 HG23 0.01 0.04 -0.10 -0.04 0.93 0.84 1p0fB1 ILE 2232 HD13 -0.06 -0.04 -0.37 -0.04 0.88 0.37 1p0fB1 GLU 2233 H 0.07 0.44 -0.15 -0.55 8.60 8.41 1p0fB1 GLU 2233 HA 0.04 0.02 0.36 -0.75 4.29 3.95 1p0fB1 GLU 2233 HB2 0.06 0.13 0.15 -0.04 2.09 2.39 1p0fB1 GLU 2233 HB3 0.00 -0.06 0.02 -0.04 1.99 1.91 1p0fB1 GLU 2233 HG2 0.01 -0.05 0.02 -0.04 2.34 2.29 1p0fB1 GLU 2233 HG3 0.05 0.41 0.08 -0.04 2.34 2.83 1p0fB1 LEU 2234 H 0.13 0.38 -0.31 -0.55 8.37 8.03 1p0fB1 LEU 2234 HA 0.16 0.12 0.61 -0.75 4.35 4.48 1p0fB1 LEU 2234 HB2 0.24 0.02 0.03 -0.04 1.64 1.88 1p0fB1 LEU 2234 HB3 0.22 -0.08 0.07 -0.04 1.64 1.82 1p0fB1 LEU 2234 HG 0.21 0.06 -0.09 -0.04 1.64 1.77 1p0fB1 LEU 2234 HD13 0.42 -0.03 -0.16 -0.04 0.93 1.12 1p0fB1 LEU 2234 HD23 0.33 -0.00 -0.07 -0.04 0.89 1.11 1p0fB1 GLY 2235 H 0.05 0.45 -0.49 -0.55 8.43 7.89 1p0fB1 GLY 2235 HA2 0.04 0.03 0.20 -0.51 4.01 3.77 1p0fB1 GLY 2235 HA3 0.04 0.14 0.80 -0.51 4.01 4.48 1p0fB1 ALA 2236 H -0.02 0.46 0.06 -0.55 8.40 8.34 1p0fB1 ALA 2236 HA -0.06 0.02 0.45 -0.75 4.34 4.00 1p0fB1 ALA 2236 HB3 -0.11 -0.05 -0.16 -0.04 1.41 1.05 1p0fB1 THR 2237 H -0.06 0.39 0.41 -0.55 8.28 8.48 1p0fB1 THR 2237 HA -0.03 0.21 0.75 -0.75 4.39 4.56 1p0fB1 THR 2237 HB -0.03 0.00 0.14 -0.04 4.32 4.39 1p0fB1 THR 2237 HG23 -0.02 0.10 0.05 -0.04 1.22 1.31 1p0fB1 GLU 2238 H -0.10 0.33 0.18 -0.55 8.60 8.47 1p0fB1 GLU 2238 HA -0.10 0.09 0.42 -0.75 4.29 3.95 1p0fB1 GLU 2238 HB2 -0.08 -0.01 0.09 -0.04 2.09 2.05 1p0fB1 GLU 2238 HB3 -0.06 0.21 -0.11 -0.04 1.99 1.98 1p0fB1 GLU 2238 HG2 -0.08 -0.06 -0.18 -0.04 2.34 1.98 1p0fB1 GLU 2238 HG3 -0.12 -0.07 -0.30 -0.04 2.34 1.81 1p0fB1 CYS 2239 H -0.24 0.24 0.18 -0.55 8.50 8.14 1p0fB1 CYS 2239 HA -0.40 0.30 1.08 -0.75 4.58 4.81 1p0fB1 CYS 2239 HB2 -1.00 -0.02 0.04 -0.04 2.97 1.94 1p0fB1 CYS 2239 HB3 -2.08 -0.03 -0.02 -0.04 2.97 0.81 1p0fB1 LEU 2240 H -0.35 0.68 0.39 -0.55 8.37 8.54 1p0fB1 LEU 2240 HA -0.01 0.16 0.91 -0.75 4.35 4.66 1p0fB1 LEU 2240 HB2 -0.12 -0.04 0.00 -0.04 1.64 1.44 1p0fB1 LEU 2240 HB3 0.03 -0.01 -0.09 -0.04 1.64 1.53 1p0fB1 LEU 2240 HG -0.13 -0.04 -0.44 -0.04 1.64 0.99 1p0fB1 LEU 2240 HD13 -0.14 0.01 -0.17 -0.04 0.93 0.58 1p0fB1 LEU 2240 HD23 0.03 0.06 -0.09 -0.04 0.89 0.86 1p0fB1 ASN 2241 H 0.22 0.23 0.11 -0.55 8.53 8.55 1p0fB1 ASN 2241 HA 0.24 0.51 1.00 -0.75 4.76 5.76 1p0fB1 ASN 2241 HB2 0.38 0.01 0.02 -0.04 2.88 3.25 1p0fB1 ASN 2241 HB3 0.17 -0.00 0.21 -0.04 2.79 3.12 1p0fB1 ASN 2241 HD21 -0.04 0.11 0.03 -0.04 7.03 7.09 1p0fB1 ASN 2241 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.69 1p0fB1 PRO 2242 HA 0.17 0.08 0.37 -0.51 4.44 4.56 1p0fB1 PRO 2242 HB2 0.09 0.02 -0.02 -0.04 2.28 2.33 1p0fB1 PRO 2242 HB3 0.09 0.01 0.03 -0.04 2.02 2.11 1p0fB1 PRO 2242 HG2 0.12 -0.02 -0.06 -0.04 2.03 2.04 1p0fB1 PRO 2242 HG3 0.09 0.05 -0.03 -0.04 2.03 2.10 1p0fB1 PRO 2242 HD2 0.11 0.05 -0.02 -0.04 3.68 3.78 1p0fB1 PRO 2242 HD3 0.11 0.36 0.20 -0.04 3.65 4.28 1p0fB1 LYS 2243 H 0.07 0.05 -0.29 -0.55 8.42 7.70 1p0fB1 LYS 2243 HA 0.04 0.15 0.41 -0.75 4.32 4.17 1p0fB1 LYS 2243 HB2 0.00 -0.03 0.03 -0.04 1.87 1.84 1p0fB1 LYS 2243 HB3 0.00 0.06 0.05 -0.04 1.79 1.86 1p0fB1 LYS 2243 HG2 0.01 0.04 0.01 -0.04 1.46 1.49 1p0fB1 LYS 2243 HG3 0.01 -0.11 0.03 -0.04 1.46 1.35 1p0fB1 LYS 2243 HD2 -0.06 0.04 0.07 -0.04 1.69 1.71 1p0fB1 LYS 2243 HD3 -0.02 0.04 0.03 -0.04 1.68 1.69 1p0fB1 LYS 2243 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1p0fB1 LYS 2243 HE3 -0.04 -0.08 0.03 -0.04 2.99 2.86 1p0fB1 ASP 2244 H 0.06 0.37 -0.27 -0.55 8.40 8.01 1p0fB1 ASP 2244 HA -0.08 0.06 0.46 -0.75 4.63 4.32 1p0fB1 ASP 2244 HB2 -0.23 0.11 0.10 -0.04 2.71 2.65 1p0fB1 ASP 2244 HB3 -0.32 -0.02 0.06 -0.04 2.70 2.38 1p0fB1 TYR 2245 H 0.17 0.28 -0.36 -0.55 8.29 7.84 1p0fB1 TYR 2245 HA -0.01 0.13 0.94 -0.75 4.56 4.87 1p0fB1 TYR 2245 HB2 -0.02 0.07 0.03 -0.04 3.06 3.10 1p0fB1 TYR 2245 HB3 -0.03 -0.00 -0.04 -0.04 2.98 2.87 1p0fB1 TYR 2245 HD2 -0.01 0.01 -0.05 -0.04 7.15 7.06 1p0fB1 TYR 2245 HE2 -0.01 -0.05 -0.06 -0.04 6.85 6.69 1p0fB1 ASP 2246 H 0.10 0.05 0.18 -0.55 8.40 8.18 1p0fB1 ASP 2246 HA 0.03 0.16 0.64 -0.75 4.63 4.71 1p0fB1 ASP 2246 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 1p0fB1 ASP 2246 HB3 0.03 -0.03 0.04 -0.04 2.70 2.70 1p0fB1 LYS 2247 H 0.09 -0.04 0.06 -0.55 8.42 7.98 1p0fB1 LYS 2247 HA -0.02 0.18 0.63 -0.75 4.32 4.35 1p0fB1 LYS 2247 HB2 -0.05 0.04 0.05 -0.04 1.87 1.87 1p0fB1 LYS 2247 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 1p0fB1 LYS 2247 HG2 0.09 -0.06 0.02 -0.04 1.46 1.47 1p0fB1 LYS 2247 HG3 -0.07 0.02 -0.23 -0.04 1.46 1.14 1p0fB1 LYS 2247 HD2 -0.03 0.01 -0.11 -0.04 1.69 1.52 1p0fB1 LYS 2247 HD3 -0.07 -0.01 -0.17 -0.04 1.68 1.39 1p0fB1 LYS 2247 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1p0fB1 LYS 2247 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.93 1p0fB1 PRO 2248 HA -0.22 0.06 0.37 -0.51 4.44 4.13 1p0fB1 PRO 2248 HB2 -0.92 -0.10 0.06 -0.04 2.28 1.28 1p0fB1 PRO 2248 HB3 -0.94 0.03 0.08 -0.04 2.02 1.15 1p0fB1 PRO 2248 HG2 -0.13 0.07 0.08 -0.04 2.03 2.01 1p0fB1 PRO 2248 HG3 -0.12 0.10 0.09 -0.04 2.03 2.07 1p0fB1 PRO 2248 HD2 -0.14 0.08 0.16 -0.04 3.68 3.74 1p0fB1 PRO 2248 HD3 -0.07 0.22 0.25 -0.04 3.65 4.01 1p0fB1 ILE 2249 H -0.16 0.16 0.14 -0.55 8.25 7.84 1p0fB1 ILE 2249 HA -0.26 0.14 0.36 -0.75 4.18 3.66 1p0fB1 ILE 2249 HB -0.00 0.04 0.10 -0.04 1.89 1.99 1p0fB1 ILE 2249 HG12 0.05 -0.02 -0.09 -0.04 1.49 1.39 1p0fB1 ILE 2249 HG13 0.00 0.02 -0.12 -0.04 1.21 1.07 1p0fB1 ILE 2249 HG23 0.19 0.01 -0.11 -0.04 0.93 0.97 1p0fB1 ILE 2249 HD13 -0.21 0.00 -0.09 -0.04 0.88 0.54 1p0fB1 TYR 2250 H -0.41 0.06 -0.25 -0.55 8.29 7.14 1p0fB1 TYR 2250 HA 0.05 0.12 0.41 -0.75 4.56 4.39 1p0fB1 TYR 2250 HB2 0.00 0.29 -0.43 -0.04 3.06 2.88 1p0fB1 TYR 2250 HB3 0.01 0.15 -0.06 -0.04 2.98 3.04 1p0fB1 TYR 2250 HD2 -0.01 0.02 -0.16 -0.04 7.15 6.97 1p0fB1 TYR 2250 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76 1p0fB1 GLU 2251 H -0.46 0.15 -0.39 -0.55 8.60 7.35 1p0fB1 GLU 2251 HA 0.05 0.13 0.39 -0.75 4.29 4.11 1p0fB1 GLU 2251 HB2 -0.18 0.13 0.00 -0.04 2.09 2.01 1p0fB1 GLU 2251 HB3 -0.05 0.01 -0.04 -0.04 1.99 1.87 1p0fB1 GLU 2251 HG2 0.09 0.06 -0.04 -0.04 2.34 2.41 1p0fB1 GLU 2251 HG3 -0.42 -0.11 -0.01 -0.04 2.34 1.76 1p0fB1 VAL 2252 H -0.20 0.34 -0.24 -0.55 8.24 7.59 1p0fB1 VAL 2252 HA -0.13 0.04 0.29 -0.75 4.13 3.57 1p0fB1 VAL 2252 HB -0.36 0.11 0.08 -0.04 2.12 1.91 1p0fB1 VAL 2252 HG13 -0.47 -0.01 -0.18 -0.04 0.97 0.28 1p0fB1 VAL 2252 HG23 -0.58 0.05 -0.10 -0.04 0.95 0.27 1p0fB1 ILE 2253 H -0.07 0.46 -0.27 -0.55 8.25 7.82 1p0fB1 ILE 2253 HA -0.05 0.03 0.34 -0.75 4.18 3.75 1p0fB1 ILE 2253 HB 0.07 0.08 0.11 -0.04 1.89 2.11 1p0fB1 ILE 2253 HG12 -0.08 -0.03 -0.08 -0.04 1.49 1.25 1p0fB1 ILE 2253 HG13 -0.07 0.08 -0.00 -0.04 1.21 1.17 1p0fB1 ILE 2253 HG23 0.03 0.00 -0.15 -0.04 0.93 0.77 1p0fB1 ILE 2253 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.70 1p0fB1 CYS 2254 H 0.04 0.60 -0.19 -0.55 8.50 8.40 1p0fB1 CYS 2254 HA 0.04 -0.01 0.17 -0.75 4.58 4.03 1p0fB1 CYS 2254 HB2 0.06 0.02 0.09 -0.04 2.97 3.10 1p0fB1 CYS 2254 HB3 0.06 -0.09 -0.16 -0.04 2.97 2.74 1p0fB1 GLU 2255 H -0.01 0.56 -0.35 -0.55 8.60 8.25 1p0fB1 GLU 2255 HA 0.00 0.01 0.43 -0.75 4.29 3.98 1p0fB1 GLU 2255 HB2 -0.02 0.14 0.10 -0.04 2.09 2.27 1p0fB1 GLU 2255 HB3 -0.01 -0.06 0.00 -0.04 1.99 1.89 1p0fB1 GLU 2255 HG2 0.00 -0.05 0.00 -0.04 2.34 2.26 1p0fB1 GLU 2255 HG3 0.00 0.07 0.00 -0.04 2.34 2.37 1p0fB1 LYS 2256 H -0.02 0.35 -0.37 -0.55 8.42 7.82 1p0fB1 LYS 2256 HA -0.01 0.09 0.63 -0.75 4.32 4.27 1p0fB1 LYS 2256 HB2 -0.03 0.07 0.06 -0.04 1.87 1.93 1p0fB1 LYS 2256 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.72 1p0fB1 LYS 2256 HG2 -0.01 -0.05 -0.03 -0.04 1.46 1.33 1p0fB1 LYS 2256 HG3 -0.03 0.11 -0.02 -0.04 1.46 1.48 1p0fB1 LYS 2256 HD2 -0.03 -0.08 -0.10 -0.04 1.69 1.44 1p0fB1 LYS 2256 HD3 -0.07 -0.02 -0.18 -0.04 1.68 1.37 1p0fB1 LYS 2256 HE2 -0.04 -0.06 -0.12 -0.04 2.99 2.73 1p0fB1 LYS 2256 HE3 -0.04 0.04 -0.07 -0.04 2.99 2.88 1p0fB1 THR 2257 H -0.01 0.27 -0.35 -0.55 8.28 7.64 1p0fB1 THR 2257 HA -0.03 0.25 0.96 -0.75 4.39 4.82 1p0fB1 THR 2257 HB -0.03 0.07 -0.02 -0.04 4.32 4.30 1p0fB1 THR 2257 HG23 -0.02 -0.02 -0.25 -0.04 1.22 0.89 1p0fB1 ASN 2258 H -0.02 0.20 -0.22 -0.55 8.53 7.94 1p0fB1 ASN 2258 HA -0.02 0.00 0.31 -0.75 4.76 4.29 1p0fB1 ASN 2258 HB2 -0.05 -0.04 -0.13 -0.04 2.88 2.62 1p0fB1 ASN 2258 HB3 -0.11 0.18 0.03 -0.04 2.79 2.85 1p0fB1 ASN 2258 HD21 -0.07 -0.04 0.04 -0.04 7.03 6.91 1p0fB1 ASN 2258 HD22 -0.10 0.02 0.03 -0.04 7.74 7.65 1p0fB1 GLY 2259 H 0.02 0.53 -0.08 -0.55 8.43 8.35 1p0fB1 GLY 2259 HA2 0.09 -0.08 0.27 -0.51 4.01 3.79 1p0fB1 GLY 2259 HA3 0.16 0.17 0.87 -0.51 4.01 4.69 1p0fB1 GLY 2260 H 0.02 0.18 -0.28 -0.55 8.43 7.80 1p0fB1 GLY 2260 HA2 0.06 0.01 0.14 -0.51 4.01 3.71 1p0fB1 GLY 2260 HA3 0.11 0.20 0.48 -0.51 4.01 4.29 1p0fB1 VAL 2261 H 0.05 0.54 0.21 -0.55 8.24 8.49 1p0fB1 VAL 2261 HA -0.00 0.11 0.51 -0.75 4.13 3.99 1p0fB1 VAL 2261 HB 0.04 0.10 -0.18 -0.04 2.12 2.04 1p0fB1 VAL 2261 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.72 1p0fB1 VAL 2261 HG23 0.08 0.03 -0.36 -0.04 0.95 0.66 1p0fB1 ASP 2262 H -0.03 0.33 0.35 -0.55 8.40 8.51 1p0fB1 ASP 2262 HA -0.19 0.08 0.61 -0.75 4.63 4.36 1p0fB1 ASP 2262 HB2 -0.08 0.02 0.25 -0.04 2.71 2.86 1p0fB1 ASP 2262 HB3 -0.63 0.07 0.08 -0.04 2.70 2.19 1p0fB1 TYR 2263 H 0.06 0.38 0.26 -0.55 8.29 8.43 1p0fB1 TYR 2263 HA 0.01 0.40 1.04 -0.75 4.56 5.26 1p0fB1 TYR 2263 HB2 -0.01 -0.12 0.05 -0.04 3.06 2.93 1p0fB1 TYR 2263 HB3 -0.01 0.01 -0.01 -0.04 2.98 2.93 1p0fB1 TYR 2263 HD2 -0.02 -0.03 -0.06 -0.04 7.15 7.00 1p0fB1 TYR 2263 HE2 -0.02 0.06 -0.03 -0.04 6.85 6.82 1p0fB1 ALA 2264 H 0.11 0.74 0.41 -0.55 8.40 9.11 1p0fB1 ALA 2264 HA 0.17 0.25 1.07 -0.75 4.34 5.08 1p0fB1 ALA 2264 HB3 0.14 -0.03 -0.05 -0.04 1.41 1.43 1p0fB1 VAL 2265 H 0.18 0.59 0.40 -0.55 8.24 8.86 1p0fB1 VAL 2265 HA 0.06 0.25 1.09 -0.75 4.13 4.77 1p0fB1 VAL 2265 HB 0.06 -0.08 0.15 -0.04 2.12 2.20 1p0fB1 VAL 2265 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 1p0fB1 VAL 2265 HG23 0.02 0.04 -0.23 -0.04 0.95 0.74 1p0fB1 GLU 2266 H 0.04 0.86 0.40 -0.55 8.60 9.35 1p0fB1 GLU 2266 HA 0.13 0.10 0.92 -0.75 4.29 4.68 1p0fB1 GLU 2266 HB2 -0.06 0.13 0.07 -0.04 2.09 2.19 1p0fB1 GLU 2266 HB3 -0.00 -0.06 0.32 -0.04 1.99 2.21 1p0fB1 GLU 2266 HG2 -0.01 0.04 -0.09 -0.04 2.34 2.24 1p0fB1 GLU 2266 HG3 -0.06 0.05 -0.21 -0.04 2.34 2.08 1p0fB1 CYS 2267 H 0.13 0.83 0.39 -0.55 8.50 9.30 1p0fB1 CYS 2267 HA 0.07 0.07 0.92 -0.75 4.58 4.89 1p0fB1 CYS 2267 HB2 0.09 0.22 0.21 -0.04 2.97 3.46 1p0fB1 CYS 2267 HB3 0.08 -0.19 0.10 -0.04 2.97 2.92 1p0fB1 ALA 2268 H 0.07 -0.05 0.05 -0.55 8.40 7.94 1p0fB1 ALA 2268 HA 0.09 0.28 1.06 -0.75 4.34 5.02 1p0fB1 ALA 2268 HB3 0.10 -0.00 -0.01 -0.04 1.41 1.45 1p0fB1 GLY 2269 H 0.05 -0.07 0.04 -0.55 8.43 7.91 1p0fB1 GLY 2269 HA2 0.03 -0.02 -0.07 -0.51 4.01 3.43 1p0fB1 GLY 2269 HA3 0.05 0.27 0.47 -0.51 4.01 4.29 1p0fB1 ARG 2270 H 0.03 0.01 -0.05 -0.55 8.46 7.90 1p0fB1 ARG 2270 HA 0.03 0.29 0.84 -0.75 4.34 4.74 1p0fB1 ARG 2270 HB2 0.04 -0.08 -0.01 -0.04 1.90 1.80 1p0fB1 ARG 2270 HB3 0.03 -0.16 -0.02 -0.04 1.80 1.61 1p0fB1 ARG 2270 HG2 0.05 0.19 -0.39 -0.04 1.67 1.48 1p0fB1 ARG 2270 HG3 0.06 0.02 -0.10 -0.04 1.67 1.61 1p0fB1 ARG 2270 HD2 0.04 -0.09 0.03 -0.04 3.22 3.16 1p0fB1 ARG 2270 HD3 0.04 0.04 0.11 -0.04 3.22 3.36 1p0fB1 ILE 2271 H 0.01 0.29 0.09 -0.55 8.25 8.09 1p0fB1 ILE 2271 HA -0.01 0.11 0.32 -0.75 4.18 3.84 1p0fB1 ILE 2271 HB 0.00 -0.01 0.09 -0.04 1.89 1.93 1p0fB1 ILE 2271 HG12 0.01 -0.07 -0.00 -0.04 1.49 1.39 1p0fB1 ILE 2271 HG13 0.00 0.11 -0.08 -0.04 1.21 1.19 1p0fB1 ILE 2271 HG23 -0.01 0.05 -0.10 -0.04 0.93 0.83 1p0fB1 ILE 2271 HD13 -0.01 0.02 -0.31 -0.04 0.88 0.55 1p0fB1 GLU 2272 H 0.01 0.11 -0.17 -0.55 8.60 8.01 1p0fB1 GLU 2272 HA 0.00 0.16 0.40 -0.75 4.29 4.11 1p0fB1 GLU 2272 HB2 0.02 0.07 0.07 -0.04 2.09 2.22 1p0fB1 GLU 2272 HB3 0.03 -0.05 0.02 -0.04 1.99 1.96 1p0fB1 GLU 2272 HG2 0.05 -0.04 -0.19 -0.04 2.34 2.12 1p0fB1 GLU 2272 HG3 0.04 0.05 0.02 -0.04 2.34 2.41 1p0fB1 THR 2273 H 0.01 0.05 -0.29 -0.55 8.28 7.51 1p0fB1 THR 2273 HA -0.03 0.10 0.39 -0.75 4.39 4.10 1p0fB1 THR 2273 HB 0.05 0.01 0.02 -0.04 4.32 4.35 1p0fB1 THR 2273 HG23 0.09 0.01 -0.03 -0.04 1.22 1.25 1p0fB1 MET 2274 H -0.05 0.43 -0.30 -0.55 8.47 8.01 1p0fB1 MET 2274 HA -0.13 0.02 0.45 -0.75 4.52 4.10 1p0fB1 MET 2274 HB2 -0.05 0.14 0.11 -0.04 2.15 2.31 1p0fB1 MET 2274 HB3 -0.06 0.05 -0.03 -0.04 2.03 1.95 1p0fB1 MET 2274 HG2 -0.03 -0.10 -0.02 -0.04 2.63 2.44 1p0fB1 MET 2274 HG3 -0.02 0.23 -0.03 -0.04 2.56 2.70 1p0fB1 MET 2274 HE3 0.00 -0.03 -0.25 -0.04 2.10 1.78 1p0fB1 MET 2275 H -0.07 0.52 -0.11 -0.55 8.47 8.25 1p0fB1 MET 2275 HA -0.12 0.07 0.38 -0.75 4.52 4.09 1p0fB1 MET 2275 HB2 -0.04 0.05 0.15 -0.04 2.15 2.27 1p0fB1 MET 2275 HB3 -0.09 -0.00 -0.02 -0.04 2.03 1.88 1p0fB1 MET 2275 HG2 -0.05 0.12 0.05 -0.04 2.63 2.71 1p0fB1 MET 2275 HG3 -0.04 -0.01 -0.01 -0.04 2.56 2.46 1p0fB1 MET 2275 HE3 -0.09 0.00 -0.02 -0.04 2.10 1.95 1p0fB1 ASN 2276 H -0.11 0.45 -0.22 -0.55 8.53 8.11 1p0fB1 ASN 2276 HA 0.10 0.01 0.36 -0.75 4.76 4.49 1p0fB1 ASN 2276 HB2 -0.19 0.03 0.09 -0.04 2.88 2.77 1p0fB1 ASN 2276 HB3 0.10 -0.05 -0.10 -0.04 2.79 2.70 1p0fB1 ASN 2276 HD21 0.09 -0.02 -0.10 -0.04 7.03 6.95 1p0fB1 ASN 2276 HD22 0.10 -0.07 -0.11 -0.04 7.74 7.62 1p0fB1 ALA 2277 H -0.54 0.44 -0.30 -0.55 8.40 7.46 1p0fB1 ALA 2277 HA -0.92 0.00 0.27 -0.75 4.34 2.94 1p0fB1 ALA 2277 HB3 -0.47 0.01 0.01 -0.04 1.41 0.92 1p0fB1 LEU 2278 H -0.19 0.51 -0.15 -0.55 8.37 7.99 1p0fB1 LEU 2278 HA -0.08 0.05 0.28 -0.75 4.35 3.85 1p0fB1 LEU 2278 HB2 -0.10 -0.03 0.04 -0.04 1.64 1.50 1p0fB1 LEU 2278 HB3 -0.14 0.03 0.10 -0.04 1.64 1.59 1p0fB1 LEU 2278 HG -0.11 0.05 -0.35 -0.04 1.64 1.19 1p0fB1 LEU 2278 HD13 -0.07 0.01 -0.11 -0.04 0.93 0.71 1p0fB1 LEU 2278 HD23 -0.09 -0.03 -0.11 -0.04 0.89 0.62 1p0fB1 GLN 2279 H -0.19 0.44 -0.21 -0.55 8.47 7.95 1p0fB1 GLN 2279 HA -0.15 0.14 0.45 -0.75 4.36 4.05 1p0fB1 GLN 2279 HB2 -0.66 -0.04 0.04 -0.04 2.15 1.45 1p0fB1 GLN 2279 HB3 -0.58 -0.05 0.08 -0.04 2.02 1.42 1p0fB1 GLN 2279 HG2 -0.28 0.00 -0.01 -0.04 2.40 2.07 1p0fB1 GLN 2279 HG3 -0.30 0.13 0.07 -0.04 2.39 2.25 1p0fB1 GLN 2279 HE21 -0.29 -0.07 -0.06 -0.04 6.97 6.50 1p0fB1 GLN 2279 HE22 -0.31 0.12 -0.12 -0.04 7.69 7.35 1p0fB1 SER 2280 H -0.02 0.34 -0.66 -0.55 8.46 7.58 1p0fB1 SER 2280 HA 0.14 0.07 0.64 -0.75 4.49 4.59 1p0fB1 SER 2280 HB2 0.21 0.17 0.07 -0.04 3.95 4.36 1p0fB1 SER 2280 HB3 0.23 -0.13 0.03 -0.04 3.93 4.01 1p0fB1 THR 2281 H 0.00 0.37 -0.32 -0.55 8.28 7.78 1p0fB1 THR 2281 HA 0.04 0.06 0.70 -0.75 4.39 4.44 1p0fB1 THR 2281 HB -0.02 0.00 -0.00 -0.04 4.32 4.26 1p0fB1 THR 2281 HG23 0.01 0.01 -0.27 -0.04 1.22 0.93 1p0fB1 TYR 2282 H 0.11 0.58 -0.01 -0.55 8.29 8.42 1p0fB1 TYR 2282 HA -0.03 0.31 0.38 -0.75 4.56 4.47 1p0fB1 TYR 2282 HB2 -0.05 0.24 -0.19 -0.04 3.06 3.01 1p0fB1 TYR 2282 HB3 -0.07 -0.09 0.01 -0.04 2.98 2.79 1p0fB1 TYR 2282 HD2 -0.04 0.10 -0.08 -0.04 7.15 7.10 1p0fB1 TYR 2282 HE2 -0.03 0.03 0.00 -0.04 6.85 6.82 1p0fB1 CYS 2283 H -0.31 0.20 0.20 -0.55 8.50 8.05 1p0fB1 CYS 2283 HA -0.19 0.15 0.32 -0.75 4.58 4.11 1p0fB1 CYS 2283 HB2 -0.17 -0.03 0.07 -0.04 2.97 2.80 1p0fB1 CYS 2283 HB3 -0.16 0.04 0.15 -0.04 2.97 2.95 1p0fB1 GLY 2284 H -1.49 0.01 -0.33 -0.55 8.43 6.07 1p0fB1 GLY 2284 HA2 -0.24 0.30 0.39 -0.51 4.01 3.96 1p0fB1 GLY 2284 HA3 -0.37 -0.06 0.25 -0.51 4.01 3.32 1p0fB1 SER 2285 H -0.11 -0.01 -0.28 -0.55 8.46 7.50 1p0fB1 SER 2285 HA -0.04 0.41 0.51 -0.75 4.49 4.62 1p0fB1 SER 2285 HB2 -0.01 -0.02 0.12 -0.04 3.95 4.00 1p0fB1 SER 2285 HB3 0.04 0.09 -0.20 -0.04 3.93 3.82 1p0fB1 GLY 2286 H -0.05 0.38 0.08 -0.55 8.43 8.29 1p0fB1 GLY 2286 HA2 -0.12 0.12 0.50 -0.51 4.01 4.01 1p0fB1 GLY 2286 HA3 -0.05 -0.02 0.29 -0.51 4.01 3.72 1p0fB1 VAL 2287 H -0.16 0.55 0.38 -0.55 8.24 8.46 1p0fB1 VAL 2287 HA -0.02 0.17 1.10 -0.75 4.13 4.62 1p0fB1 VAL 2287 HB 0.09 -0.01 0.26 -0.04 2.12 2.42 1p0fB1 VAL 2287 HG13 0.10 -0.02 -0.15 -0.04 0.97 0.85 1p0fB1 VAL 2287 HG23 -0.00 0.06 -0.00 -0.04 0.95 0.97 1p0fB1 THR 2288 H -0.01 0.76 0.37 -0.55 8.28 8.85 1p0fB1 THR 2288 HA 0.03 0.23 1.14 -0.75 4.39 5.03 1p0fB1 THR 2288 HB -0.03 -0.00 0.17 -0.04 4.32 4.41 1p0fB1 THR 2288 HG23 -0.05 -0.05 -0.23 -0.04 1.22 0.85 1p0fB1 VAL 2289 H 0.03 0.66 0.40 -0.55 8.24 8.78 1p0fB1 VAL 2289 HA -0.00 0.36 1.04 -0.75 4.13 4.77 1p0fB1 VAL 2289 HB 0.01 -0.09 0.14 -0.04 2.12 2.15 1p0fB1 VAL 2289 HG13 -0.01 -0.03 -0.26 -0.04 0.97 0.63 1p0fB1 VAL 2289 HG23 0.01 0.04 -0.25 -0.04 0.95 0.72 1p0fB1 VAL 2290 H -0.01 0.81 0.42 -0.55 8.24 8.92 1p0fB1 VAL 2290 HA 0.00 -0.03 1.01 -0.75 4.13 4.35 1p0fB1 VAL 2290 HB -0.02 0.09 0.14 -0.04 2.12 2.30 1p0fB1 VAL 2290 HG13 -0.01 -0.03 -0.12 -0.04 0.97 0.77 1p0fB1 VAL 2290 HG23 -0.03 -0.00 -0.08 -0.04 0.95 0.79 1p0fB1 LEU 2291 H 0.03 0.32 0.37 -0.55 8.37 8.54 1p0fB1 LEU 2291 HA 0.03 0.24 1.00 -0.75 4.35 4.87 1p0fB1 LEU 2291 HB2 0.05 0.00 0.11 -0.04 1.64 1.77 1p0fB1 LEU 2291 HB3 0.06 -0.10 0.04 -0.04 1.64 1.60 1p0fB1 LEU 2291 HG 0.03 0.05 -0.24 -0.04 1.64 1.44 1p0fB1 LEU 2291 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.73 1p0fB1 LEU 2291 HD23 0.02 0.01 -0.14 -0.04 0.89 0.75 1p0fB1 GLY 2292 H 0.03 -0.02 0.14 -0.55 8.43 8.03 1p0fB1 GLY 2292 HA2 0.05 0.09 0.36 -0.51 4.01 4.00 1p0fB1 GLY 2292 HA3 0.04 -0.24 0.21 -0.51 4.01 3.51 1p0fB1 LEU 2293 H 0.04 0.15 0.10 -0.55 8.37 8.11 1p0fB1 LEU 2293 HA 0.02 0.19 0.87 -0.75 4.35 4.68 1p0fB1 LEU 2293 HB2 0.03 -0.12 0.08 -0.04 1.64 1.59 1p0fB1 LEU 2293 HB3 0.02 0.21 -0.05 -0.04 1.64 1.78 1p0fB1 LEU 2293 HG 0.02 0.09 -0.10 -0.04 1.64 1.61 1p0fB1 LEU 2293 HD13 0.03 -0.07 -0.17 -0.04 0.93 0.69 1p0fB1 LEU 2293 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1p0fB1 ALA 2294 H 0.02 0.16 0.00 -0.55 8.40 8.03 1p0fB1 ALA 2294 HA 0.03 0.24 0.74 -0.75 4.34 4.60 1p0fB1 ALA 2294 HB3 0.02 -0.05 -0.07 -0.04 1.41 1.27 1p0fB1 SER 2295 H 0.03 0.01 0.15 -0.55 8.46 8.10 1p0fB1 SER 2295 HA 0.03 0.23 0.47 -0.75 4.49 4.47 1p0fB1 SER 2295 HB2 0.02 -0.12 0.09 -0.04 3.95 3.90 1p0fB1 SER 2295 HB3 0.03 0.07 0.11 -0.04 3.93 4.10 1p0fB1 PRO 2296 HA 0.01 0.09 0.46 -0.51 4.44 4.50 1p0fB1 PRO 2296 HB2 0.02 -0.05 0.10 -0.04 2.28 2.31 1p0fB1 PRO 2296 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1p0fB1 PRO 2296 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 1p0fB1 PRO 2296 HG3 0.02 0.10 0.18 -0.04 2.03 2.29 1p0fB1 PRO 2296 HD2 0.03 0.01 0.26 -0.04 3.68 3.95 1p0fB1 PRO 2296 HD3 0.03 0.37 0.40 -0.04 3.65 4.41 1p0fB1 ASN 2297 H 0.02 0.06 -0.22 -0.55 8.53 7.84 1p0fB1 ASN 2297 HA 0.01 0.24 0.76 -0.75 4.76 5.02 1p0fB1 ASN 2297 HB2 0.01 -0.03 0.04 -0.04 2.88 2.86 1p0fB1 ASN 2297 HB3 0.01 -0.02 0.12 -0.04 2.79 2.86 1p0fB1 ASN 2297 HD21 0.01 0.01 -0.02 -0.04 7.03 7.00 1p0fB1 ASN 2297 HD22 0.01 -0.02 0.00 -0.04 7.74 7.69 1p0fB1 GLU 2298 H 0.01 0.46 -0.37 -0.55 8.60 8.15 1p0fB1 GLU 2298 HA 0.01 0.06 0.62 -0.75 4.29 4.22 1p0fB1 GLU 2298 HB2 0.01 0.18 0.03 -0.04 2.09 2.27 1p0fB1 GLU 2298 HB3 0.01 -0.08 -0.03 -0.04 1.99 1.85 1p0fB1 GLU 2298 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1p0fB1 GLU 2298 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.27 1p0fB1 ARG 2299 H 0.00 0.17 0.18 -0.55 8.46 8.25 1p0fB1 ARG 2299 HA -0.01 0.20 0.85 -0.75 4.34 4.63 1p0fB1 ARG 2299 HB2 -0.00 -0.04 -0.03 -0.04 1.90 1.79 1p0fB1 ARG 2299 HB3 -0.01 0.02 -0.06 -0.04 1.80 1.71 1p0fB1 ARG 2299 HG2 -0.00 0.08 -0.59 -0.04 1.67 1.11 1p0fB1 ARG 2299 HG3 -0.00 -0.02 -0.11 -0.04 1.67 1.50 1p0fB1 ARG 2299 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 1p0fB1 ARG 2299 HD3 -0.00 0.10 0.00 -0.04 3.22 3.27 1p0fB1 LEU 2300 H -0.01 0.21 0.09 -0.55 8.37 8.11 1p0fB1 LEU 2300 HA -0.02 0.12 0.66 -0.75 4.35 4.36 1p0fB1 LEU 2300 HB2 -0.02 -0.02 0.03 -0.04 1.64 1.59 1p0fB1 LEU 2300 HB3 -0.03 0.02 0.12 -0.04 1.64 1.71 1p0fB1 LEU 2300 HG -0.04 0.05 -0.22 -0.04 1.64 1.38 1p0fB1 LEU 2300 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.77 1p0fB1 LEU 2300 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.69 1p0fB1 PRO 2301 HA -0.02 0.10 0.40 -0.51 4.44 4.41 1p0fB1 PRO 2301 HB2 -0.02 -0.01 0.21 -0.04 2.28 2.41 1p0fB1 PRO 2301 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1p0fB1 PRO 2301 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.05 1p0fB1 PRO 2301 HG3 -0.01 0.08 0.02 -0.04 2.03 2.07 1p0fB1 PRO 2301 HD2 -0.02 0.04 0.11 -0.04 3.68 3.77 1p0fB1 PRO 2301 HD3 -0.01 0.29 0.35 -0.04 3.65 4.23 1p0fB1 LEU 2302 H -0.03 0.45 0.18 -0.55 8.37 8.42 1p0fB1 LEU 2302 HA -0.05 0.05 0.54 -0.75 4.35 4.14 1p0fB1 LEU 2302 HB2 -0.04 -0.01 -0.06 -0.04 1.64 1.49 1p0fB1 LEU 2302 HB3 -0.03 0.02 0.10 -0.04 1.64 1.68 1p0fB1 LEU 2302 HG -0.04 -0.04 -0.57 -0.04 1.64 0.94 1p0fB1 LEU 2302 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.70 1p0fB1 LEU 2302 HD23 -0.04 0.00 -0.09 -0.04 0.89 0.72 1p0fB1 ASP 2303 H -0.05 0.19 0.16 -0.55 8.40 8.15 1p0fB1 ASP 2303 HA -0.03 0.18 0.65 -0.75 4.63 4.68 1p0fB1 ASP 2303 HB2 -0.04 0.08 0.10 -0.04 2.71 2.81 1p0fB1 ASP 2303 HB3 -0.05 -0.01 0.20 -0.04 2.70 2.80 1p0fB1 PRO 2304 HA -0.04 0.09 0.36 -0.51 4.44 4.35 1p0fB1 PRO 2304 HB2 -0.03 0.02 0.03 -0.04 2.28 2.26 1p0fB1 PRO 2304 HB3 -0.03 0.07 0.09 -0.04 2.02 2.11 1p0fB1 PRO 2304 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 1p0fB1 PRO 2304 HG3 -0.03 0.09 0.07 -0.04 2.03 2.12 1p0fB1 PRO 2304 HD2 -0.03 0.05 0.23 -0.04 3.68 3.89 1p0fB1 PRO 2304 HD3 -0.03 0.43 0.40 -0.04 3.65 4.42 1p0fB1 LEU 2305 H -0.04 0.11 -0.38 -0.55 8.37 7.52 1p0fB1 LEU 2305 HA -0.04 0.07 0.40 -0.75 4.35 4.03 1p0fB1 LEU 2305 HB2 -0.04 0.01 -0.03 -0.04 1.64 1.54 1p0fB1 LEU 2305 HB3 -0.04 0.06 0.04 -0.04 1.64 1.66 1p0fB1 LEU 2305 HG -0.03 -0.05 0.02 -0.04 1.64 1.54 1p0fB1 LEU 2305 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.87 1p0fB1 LEU 2305 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 1p0fB1 LEU 2306 H -0.05 0.54 -0.32 -0.55 8.37 7.98 1p0fB1 LEU 2306 HA -0.07 0.08 0.43 -0.75 4.35 4.03 1p0fB1 LEU 2306 HB2 -0.07 0.10 0.05 -0.04 1.64 1.67 1p0fB1 LEU 2306 HB3 -0.09 0.04 -0.03 -0.04 1.64 1.52 1p0fB1 LEU 2306 HG -0.07 -0.08 0.06 -0.04 1.64 1.51 1p0fB1 LEU 2306 HD13 -0.11 -0.03 0.00 -0.04 0.93 0.76 1p0fB1 LEU 2306 HD23 -0.10 0.01 -0.02 -0.04 0.89 0.74 1p0fB1 LEU 2307 H -0.05 0.32 -0.26 -0.55 8.37 7.83 1p0fB1 LEU 2307 HA -0.06 0.16 0.74 -0.75 4.35 4.44 1p0fB1 LEU 2307 HB2 -0.04 0.05 0.09 -0.04 1.64 1.70 1p0fB1 LEU 2307 HB3 -0.04 0.11 0.00 -0.04 1.64 1.67 1p0fB1 LEU 2307 HG -0.05 -0.09 -0.12 -0.04 1.64 1.34 1p0fB1 LEU 2307 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.81 1p0fB1 LEU 2307 HD23 -0.05 0.03 -0.27 -0.04 0.89 0.56 1p0fB1 LEU 2308 H -0.05 0.28 0.03 -0.55 8.37 8.09 1p0fB1 LEU 2308 HA -0.04 0.05 0.34 -0.75 4.35 3.95 1p0fB1 LEU 2308 HB2 -0.04 0.05 0.14 -0.04 1.64 1.75 1p0fB1 LEU 2308 HB3 -0.04 -0.00 -0.00 -0.04 1.64 1.56 1p0fB1 LEU 2308 HG -0.03 0.17 -0.06 -0.04 1.64 1.67 1p0fB1 LEU 2308 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.78 1p0fB1 LEU 2308 HD23 -0.03 -0.00 0.00 -0.04 0.89 0.82 1p0fB1 THR 2309 H -0.07 0.18 -0.32 -0.55 8.28 7.52 1p0fB1 THR 2309 HA -0.06 0.01 0.46 -0.75 4.39 4.04 1p0fB1 THR 2309 HB -0.12 -0.06 -0.01 -0.04 4.32 4.09 1p0fB1 THR 2309 HG23 -0.07 -0.02 0.01 -0.04 1.22 1.09 1p0fB1 GLY 2310 H -0.07 0.31 -0.30 -0.55 8.43 7.82 1p0fB1 GLY 2310 HA2 -0.05 -0.07 0.22 -0.51 4.01 3.60 1p0fB1 GLY 2310 HA3 -0.07 0.29 0.86 -0.51 4.01 4.58 1p0fB1 ARG 2311 H -0.07 0.02 0.15 -0.55 8.46 8.00 1p0fB1 ARG 2311 HA -0.07 0.30 0.55 -0.75 4.34 4.38 1p0fB1 ARG 2311 HB2 -0.07 -0.08 0.16 -0.04 1.90 1.87 1p0fB1 ARG 2311 HB3 -0.06 -0.07 -0.01 -0.04 1.80 1.62 1p0fB1 ARG 2311 HG2 -0.09 0.04 -0.08 -0.04 1.67 1.50 1p0fB1 ARG 2311 HG3 -0.11 0.03 0.07 -0.04 1.67 1.62 1p0fB1 ARG 2311 HD2 -0.08 -0.01 -0.05 -0.04 3.22 3.04 1p0fB1 ARG 2311 HD3 -0.07 -0.06 -0.10 -0.04 3.22 2.94 1p0fB1 SER 2312 H -0.04 0.62 0.36 -0.55 8.46 8.85 1p0fB1 SER 2312 HA -0.03 0.09 0.85 -0.75 4.49 4.65 1p0fB1 SER 2312 HB2 -0.01 0.02 0.15 -0.04 3.95 4.06 1p0fB1 SER 2312 HB3 -0.01 -0.06 -0.01 -0.04 3.93 3.80 1p0fB1 LEU 2313 H -0.03 0.25 0.14 -0.55 8.37 8.18 1p0fB1 LEU 2313 HA -0.03 0.22 0.97 -0.75 4.35 4.76 1p0fB1 LEU 2313 HB2 -0.04 0.01 -0.10 -0.04 1.64 1.47 1p0fB1 LEU 2313 HB3 -0.03 -0.02 0.13 -0.04 1.64 1.67 1p0fB1 LEU 2313 HG -0.03 -0.00 -0.16 -0.04 1.64 1.40 1p0fB1 LEU 2313 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.84 1p0fB1 LEU 2313 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.70 1p0fB1 LYS 2314 H -0.01 0.78 0.42 -0.55 8.42 9.05 1p0fB1 LYS 2314 HA -0.02 0.17 0.99 -0.75 4.32 4.69 1p0fB1 LYS 2314 HB2 -0.01 -0.03 -0.10 -0.04 1.87 1.69 1p0fB1 LYS 2314 HB3 -0.02 -0.00 0.12 -0.04 1.79 1.85 1p0fB1 LYS 2314 HG2 -0.01 0.03 -0.22 -0.04 1.46 1.21 1p0fB1 LYS 2314 HG3 -0.01 -0.06 -0.36 -0.04 1.46 1.00 1p0fB1 LYS 2314 HD2 0.00 0.06 -0.16 -0.04 1.69 1.55 1p0fB1 LYS 2314 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 1p0fB1 LYS 2314 HE2 -0.00 -0.07 -0.06 -0.04 2.99 2.82 1p0fB1 LYS 2314 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.85 1p0fB1 GLY 2315 H -0.03 0.32 0.27 -0.55 8.43 8.44 1p0fB1 GLY 2315 HA2 -0.02 0.17 0.86 -0.51 4.01 4.51 1p0fB1 GLY 2315 HA3 -0.03 0.03 0.37 -0.51 4.01 3.87 1p0fB1 SER 2316 H -0.00 0.40 0.26 -0.55 8.46 8.58 1p0fB1 SER 2316 HA -0.03 0.10 0.47 -0.75 4.49 4.27 1p0fB1 SER 2316 HB2 -0.01 -0.04 0.01 -0.04 3.95 3.87 1p0fB1 SER 2316 HB3 -0.03 0.22 -0.21 -0.04 3.93 3.87 1p0fB1 VAL 2317 H 0.06 0.25 0.13 -0.55 8.24 8.14 1p0fB1 VAL 2317 HA 0.18 0.18 0.91 -0.75 4.13 4.65 1p0fB1 VAL 2317 HB 0.20 0.00 0.03 -0.04 2.12 2.32 1p0fB1 VAL 2317 HG13 0.37 0.01 -0.09 -0.04 0.97 1.21 1p0fB1 VAL 2317 HG23 0.08 0.02 -0.13 -0.04 0.95 0.88 1p0fB1 PHE 2318 H 0.42 0.16 0.10 -0.55 8.34 8.46 1p0fB1 PHE 2318 HA 0.23 0.02 0.25 -0.75 4.62 4.37 1p0fB1 PHE 2318 HB2 -0.18 -0.06 -0.12 -0.04 3.15 2.75 1p0fB1 PHE 2318 HB3 0.01 0.22 0.01 -0.04 3.06 3.26 1p0fB1 PHE 2318 HD2 0.13 0.10 -0.01 -0.04 7.28 7.47 1p0fB1 PHE 2318 HE2 0.07 -0.01 -0.33 -0.04 7.38 7.06 1p0fB1 PHE 2318 HZ -0.02 0.06 -0.03 -0.04 7.32 7.30 1p0fB1 GLY 2319 H 0.11 0.05 -0.35 -0.55 8.43 7.70 1p0fB1 GLY 2319 HA2 -0.04 0.07 0.08 -0.51 4.01 3.62 1p0fB1 GLY 2319 HA3 -0.02 0.24 0.30 -0.51 4.01 4.01 1p0fB1 GLY 2320 H 0.04 0.37 -0.69 -0.55 8.43 7.62 1p0fB1 GLY 2320 HA2 -0.00 -0.08 0.19 -0.51 4.01 3.60 1p0fB1 GLY 2320 HA3 -0.14 0.13 0.33 -0.51 4.01 3.82 1p0fB1 PHE 2321 H -0.02 0.37 -0.45 -0.55 8.34 7.69 1p0fB1 PHE 2321 HA -0.01 0.08 0.42 -0.75 4.62 4.36 1p0fB1 PHE 2321 HB2 -0.49 0.09 0.02 -0.04 3.15 2.74 1p0fB1 PHE 2321 HB3 -0.07 -0.01 -0.13 -0.04 3.06 2.81 1p0fB1 PHE 2321 HD2 -0.19 0.00 -0.05 -0.04 7.28 7.00 1p0fB1 PHE 2321 HE2 0.03 -0.02 -0.01 -0.04 7.38 7.34 1p0fB1 PHE 2321 HZ 0.23 0.01 -0.10 -0.04 7.32 7.41 1p0fB1 LYS 2322 H 0.22 0.13 0.15 -0.55 8.42 8.37 1p0fB1 LYS 2322 HA 0.14 0.19 0.71 -0.75 4.32 4.61 1p0fB1 LYS 2322 HB2 0.10 -0.02 0.10 -0.04 1.87 2.02 1p0fB1 LYS 2322 HB3 0.07 -0.12 0.10 -0.04 1.79 1.81 1p0fB1 LYS 2322 HG2 0.06 -0.02 0.08 -0.04 1.46 1.54 1p0fB1 LYS 2322 HG3 0.07 0.09 -0.07 -0.04 1.46 1.51 1p0fB1 LYS 2322 HD2 0.05 -0.03 0.03 -0.04 1.69 1.70 1p0fB1 LYS 2322 HD3 0.04 -0.07 0.07 -0.04 1.68 1.67 1p0fB1 LYS 2322 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 1p0fB1 LYS 2322 HE3 0.03 0.04 0.13 -0.04 2.99 3.14 1p0fB1 GLY 2323 H 0.07 0.24 0.13 -0.55 8.43 8.32 1p0fB1 GLY 2323 HA2 0.12 0.09 0.32 -0.51 4.01 4.02 1p0fB1 GLY 2323 HA3 0.03 0.11 0.31 -0.51 4.01 3.95 1p0fB1 GLU 2324 H 0.06 0.10 -0.27 -0.55 8.60 7.95 1p0fB1 GLU 2324 HA 0.03 0.09 0.43 -0.75 4.29 4.09 1p0fB1 GLU 2324 HB2 0.03 0.04 0.14 -0.04 2.09 2.26 1p0fB1 GLU 2324 HB3 0.03 0.01 0.10 -0.04 1.99 2.09 1p0fB1 GLU 2324 HG2 0.06 -0.12 -0.05 -0.04 2.34 2.19 1p0fB1 GLU 2324 HG3 0.05 0.05 -0.25 -0.04 2.34 2.15 1p0fB1 GLU 2325 H 0.09 0.61 -0.51 -0.55 8.60 8.25 1p0fB1 GLU 2325 HA 0.05 0.16 0.81 -0.75 4.29 4.55 1p0fB1 GLU 2325 HB2 0.21 0.15 0.11 -0.04 2.09 2.52 1p0fB1 GLU 2325 HB3 0.17 -0.02 0.05 -0.04 1.99 2.15 1p0fB1 GLU 2325 HG2 0.16 0.04 0.02 -0.04 2.34 2.51 1p0fB1 GLU 2325 HG3 0.10 -0.00 -0.15 -0.04 2.34 2.25 1p0fB1 VAL 2326 H 0.04 0.45 -0.10 -0.55 8.24 8.08 1p0fB1 VAL 2326 HA -0.12 0.04 0.37 -0.75 4.13 3.66 1p0fB1 VAL 2326 HB 0.04 0.11 0.12 -0.04 2.12 2.35 1p0fB1 VAL 2326 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.76 1p0fB1 VAL 2326 HG23 0.18 0.02 0.00 -0.04 0.95 1.11 1p0fB1 SER 2327 H 0.00 0.24 -0.17 -0.55 8.46 7.99 1p0fB1 SER 2327 HA -0.01 0.01 0.37 -0.75 4.49 4.10 1p0fB1 SER 2327 HB2 0.00 0.22 0.14 -0.04 3.95 4.27 1p0fB1 SER 2327 HB3 0.00 0.03 0.04 -0.04 3.93 3.97 1p0fB1 ARG 2328 H -0.01 0.21 -0.35 -0.55 8.46 7.76 1p0fB1 ARG 2328 HA -0.01 0.03 0.41 -0.75 4.34 4.02 1p0fB1 ARG 2328 HB2 0.01 0.01 0.10 -0.04 1.90 1.98 1p0fB1 ARG 2328 HB3 0.00 0.22 0.11 -0.04 1.80 2.10 1p0fB1 ARG 2328 HG2 0.05 0.05 -0.02 -0.04 1.67 1.70 1p0fB1 ARG 2328 HG3 0.02 -0.01 -0.27 -0.04 1.67 1.37 1p0fB1 ARG 2328 HD2 0.01 -0.10 0.10 -0.04 3.22 3.18 1p0fB1 ARG 2328 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 1p0fB1 LEU 2329 H -0.09 0.40 -0.24 -0.55 8.37 7.89 1p0fB1 LEU 2329 HA -0.09 0.05 0.42 -0.75 4.35 3.99 1p0fB1 LEU 2329 HB2 -0.17 0.22 0.18 -0.04 1.64 1.82 1p0fB1 LEU 2329 HB3 -0.16 -0.10 -0.05 -0.04 1.64 1.28 1p0fB1 LEU 2329 HG -0.43 0.14 0.00 -0.04 1.64 1.31 1p0fB1 LEU 2329 HD13 -0.90 -0.02 -0.05 -0.04 0.93 -0.09 1p0fB1 LEU 2329 HD23 -0.15 -0.01 -0.06 -0.04 0.89 0.64 1p0fB1 VAL 2330 H -0.04 0.49 -0.10 -0.55 8.24 8.04 1p0fB1 VAL 2330 HA 0.05 -0.03 0.42 -0.75 4.13 3.83 1p0fB1 VAL 2330 HB -0.01 0.16 0.19 -0.04 2.12 2.41 1p0fB1 VAL 2330 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 1p0fB1 VAL 2330 HG23 -0.00 0.04 -0.01 -0.04 0.95 0.93 1p0fB1 ASP 2331 H -0.02 0.53 -0.20 -0.55 8.40 8.15 1p0fB1 ASP 2331 HA -0.04 -0.01 0.41 -0.75 4.63 4.23 1p0fB1 ASP 2331 HB2 -0.02 0.19 0.21 -0.04 2.71 3.06 1p0fB1 ASP 2331 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 1p0fB1 ASP 2332 H -0.02 0.61 -0.04 -0.55 8.40 8.41 1p0fB1 ASP 2332 HA -0.01 0.04 0.39 -0.75 4.63 4.29 1p0fB1 ASP 2332 HB2 -0.03 0.09 0.12 -0.04 2.71 2.84 1p0fB1 ASP 2332 HB3 -0.00 -0.05 -0.01 -0.04 2.70 2.59 1p0fB1 TYR 2333 H 0.03 0.48 -0.35 -0.55 8.29 7.90 1p0fB1 TYR 2333 HA -0.19 0.21 0.59 -0.75 4.56 4.41 1p0fB1 TYR 2333 HB2 -0.28 -0.06 0.11 -0.04 3.06 2.79 1p0fB1 TYR 2333 HB3 -0.17 0.17 0.25 -0.04 2.98 3.19 1p0fB1 TYR 2333 HD2 -0.21 0.21 0.17 -0.04 7.15 7.28 1p0fB1 TYR 2333 HE2 -0.19 -0.06 -0.05 -0.04 6.85 6.52 1p0fB1 MET 2334 H -0.14 0.55 -0.01 -0.55 8.47 8.32 1p0fB1 MET 2334 HA -0.45 0.02 0.52 -0.75 4.52 3.85 1p0fB1 MET 2334 HB2 -0.13 0.10 0.14 -0.04 2.15 2.22 1p0fB1 MET 2334 HB3 -0.18 -0.03 0.07 -0.04 2.03 1.86 1p0fB1 MET 2334 HG2 -0.39 -0.06 0.05 -0.04 2.63 2.19 1p0fB1 MET 2334 HG3 -0.21 0.24 0.12 -0.04 2.56 2.67 1p0fB1 MET 2334 HE3 -0.07 0.00 -0.03 -0.04 2.10 1.96 1p0fB1 LYS 2335 H -0.08 0.41 -0.28 -0.55 8.42 7.91 1p0fB1 LYS 2335 HA -0.06 0.07 0.53 -0.75 4.32 4.11 1p0fB1 LYS 2335 HB2 -0.03 0.01 0.11 -0.04 1.87 1.92 1p0fB1 LYS 2335 HB3 -0.03 -0.02 0.14 -0.04 1.79 1.84 1p0fB1 LYS 2335 HG2 -0.04 -0.03 0.00 -0.04 1.46 1.36 1p0fB1 LYS 2335 HG3 -0.04 0.13 0.01 -0.04 1.46 1.52 1p0fB1 LYS 2335 HD2 -0.01 -0.02 -0.11 -0.04 1.69 1.50 1p0fB1 LYS 2335 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1p0fB1 LYS 2335 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1p0fB1 LYS 2335 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.83 1p0fB1 LYS 2336 H -0.10 0.27 -0.83 -0.55 8.42 7.21 1p0fB1 LYS 2336 HA -0.07 0.06 0.19 -0.75 4.32 3.74 1p0fB1 LYS 2336 HB2 -0.03 0.25 -0.04 -0.04 1.87 2.00 1p0fB1 LYS 2336 HB3 -0.04 -0.07 0.13 -0.04 1.79 1.77 1p0fB1 LYS 2336 HG2 -0.09 -0.06 -0.03 -0.04 1.46 1.24 1p0fB1 LYS 2336 HG3 -0.08 0.11 -0.27 -0.04 1.46 1.18 1p0fB1 LYS 2336 HD2 -0.03 0.03 -0.08 -0.04 1.69 1.57 1p0fB1 LYS 2336 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.56 1p0fB1 LYS 2336 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 1p0fB1 LYS 2336 HE3 -0.05 0.04 -0.02 -0.04 2.99 2.92 1p0fB1 LYS 2337 H -0.02 0.43 -0.25 -0.55 8.42 8.02 1p0fB1 LYS 2337 HA 0.01 0.09 0.44 -0.75 4.32 4.11 1p0fB1 LYS 2337 HB2 0.01 -0.05 0.04 -0.04 1.87 1.83 1p0fB1 LYS 2337 HB3 0.04 -0.01 0.01 -0.04 1.79 1.78 1p0fB1 LYS 2337 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 1p0fB1 LYS 2337 HG3 -0.00 0.02 -0.04 -0.04 1.46 1.40 1p0fB1 LYS 2337 HD2 0.01 -0.09 0.03 -0.04 1.69 1.60 1p0fB1 LYS 2337 HD3 0.03 0.02 -0.00 -0.04 1.68 1.69 1p0fB1 LYS 2337 HE2 0.01 0.02 -0.01 -0.04 2.99 2.98 1p0fB1 LYS 2337 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1p0fB1 ILE 2338 H -0.02 0.27 -0.22 -0.55 8.25 7.72 1p0fB1 ILE 2338 HA 0.00 0.22 0.66 -0.75 4.18 4.31 1p0fB1 ILE 2338 HB -0.16 -0.09 -0.14 -0.04 1.89 1.47 1p0fB1 ILE 2338 HG12 -0.07 0.00 -0.37 -0.04 1.49 1.02 1p0fB1 ILE 2338 HG13 -0.14 -0.12 -0.00 -0.04 1.21 0.91 1p0fB1 ILE 2338 HG23 -0.05 0.03 -0.23 -0.04 0.93 0.65 1p0fB1 ILE 2338 HD13 -0.26 0.05 -0.08 -0.04 0.88 0.54 1p0fB1 ASN 2339 H -0.14 0.29 -0.05 -0.55 8.53 8.08 1p0fB1 ASN 2339 HA -0.23 0.19 0.81 -0.75 4.76 4.77 1p0fB1 ASN 2339 HB2 -0.97 0.04 0.17 -0.04 2.88 2.07 1p0fB1 ASN 2339 HB3 -1.69 -0.06 0.07 -0.04 2.79 1.07 1p0fB1 ASN 2339 HD21 0.01 0.13 -0.05 -0.04 7.03 7.09 1p0fB1 ASN 2339 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 1p0fB1 VAL 2340 H -0.69 0.40 -0.10 -0.55 8.24 7.30 1p0fB1 VAL 2340 HA -0.64 0.08 0.26 -0.75 4.13 3.07 1p0fB1 VAL 2340 HB -1.74 0.00 -0.05 -0.04 2.12 0.29 1p0fB1 VAL 2340 HG13 -0.61 -0.02 -0.17 -0.04 0.97 0.13 1p0fB1 VAL 2340 HG23 -1.45 0.05 -0.09 -0.04 0.95 -0.59 1p0fB1 ASN 2341 H -0.29 0.16 -0.24 -0.55 8.53 7.62 1p0fB1 ASN 2341 HA -0.08 -0.00 0.33 -0.75 4.76 4.25 1p0fB1 ASN 2341 HB2 0.08 0.05 0.03 -0.04 2.88 3.00 1p0fB1 ASN 2341 HB3 0.12 -0.06 0.04 -0.04 2.79 2.84 1p0fB1 ASN 2341 HD21 0.12 0.07 -0.08 -0.04 7.03 7.09 1p0fB1 ASN 2341 HD22 0.16 0.00 -0.12 -0.04 7.74 7.75 1p0fB1 PHE 2342 H -0.07 0.41 -0.57 -0.55 8.34 7.55 1p0fB1 PHE 2342 HA -0.02 0.09 0.36 -0.75 4.62 4.30 1p0fB1 PHE 2342 HB2 0.01 0.21 0.06 -0.04 3.15 3.38 1p0fB1 PHE 2342 HB3 0.02 -0.01 -0.02 -0.04 3.06 3.01 1p0fB1 PHE 2342 HD2 0.03 -0.01 -0.11 -0.04 7.28 7.15 1p0fB1 PHE 2342 HE2 0.03 0.03 -0.04 -0.04 7.38 7.36 1p0fB1 PHE 2342 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 1p0fB1 LEU 2343 H 0.03 0.46 -0.31 -0.55 8.37 8.00 1p0fB1 LEU 2343 HA -0.04 0.11 0.48 -0.75 4.35 4.16 1p0fB1 LEU 2343 HB2 0.01 0.07 0.02 -0.04 1.64 1.70 1p0fB1 LEU 2343 HB3 0.02 -0.14 0.02 -0.04 1.64 1.51 1p0fB1 LEU 2343 HG 0.12 0.09 -0.03 -0.04 1.64 1.77 1p0fB1 LEU 2343 HD13 0.33 -0.02 -0.10 -0.04 0.93 1.10 1p0fB1 LEU 2343 HD23 0.19 0.02 -0.20 -0.04 0.89 0.85 1p0fB1 VAL 2344 H -0.00 0.34 -0.38 -0.55 8.24 7.65 1p0fB1 VAL 2344 HA -0.04 0.03 0.57 -0.75 4.13 3.93 1p0fB1 VAL 2344 HB -0.00 0.19 0.16 -0.04 2.12 2.43 1p0fB1 VAL 2344 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.67 1p0fB1 VAL 2344 HG23 -0.05 -0.04 -0.04 -0.04 0.95 0.78 1p0fB1 SER 2345 H -0.06 0.46 0.46 -0.55 8.46 8.77 1p0fB1 SER 2345 HA -0.05 0.25 0.77 -0.75 4.49 4.71 1p0fB1 SER 2345 HB2 -0.08 -0.10 0.13 -0.04 3.95 3.86 1p0fB1 SER 2345 HB3 -0.07 0.03 0.10 -0.04 3.93 3.95 1p0fB1 THR 2346 H -0.04 0.31 0.21 -0.55 8.28 8.22 1p0fB1 THR 2346 HA -0.02 0.20 0.80 -0.75 4.39 4.62 1p0fB1 THR 2346 HB -0.03 -0.13 0.03 -0.04 4.32 4.15 1p0fB1 THR 2346 HG23 -0.02 0.01 -0.17 -0.04 1.22 1.00 1p0fB1 LYS 2347 H -0.01 0.27 0.14 -0.55 8.42 8.26 1p0fB1 LYS 2347 HA -0.02 0.23 1.01 -0.75 4.32 4.79 1p0fB1 LYS 2347 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 1p0fB1 LYS 2347 HB3 -0.01 0.04 0.01 -0.04 1.79 1.79 1p0fB1 LYS 2347 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.27 1p0fB1 LYS 2347 HG3 -0.01 -0.02 -0.28 -0.04 1.46 1.10 1p0fB1 LYS 2347 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.62 1p0fB1 LYS 2347 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.57 1p0fB1 LYS 2347 HE2 -0.00 -0.07 -0.09 -0.04 2.99 2.78 1p0fB1 LYS 2347 HE3 0.00 0.08 -0.09 -0.04 2.99 2.94 1p0fB1 LEU 2348 H -0.00 0.63 0.41 -0.55 8.37 8.86 1p0fB1 LEU 2348 HA 0.01 0.21 0.91 -0.75 4.35 4.73 1p0fB1 LEU 2348 HB2 0.01 0.02 -0.12 -0.04 1.64 1.50 1p0fB1 LEU 2348 HB3 0.01 -0.13 0.11 -0.04 1.64 1.58 1p0fB1 LEU 2348 HG -0.01 -0.06 -0.50 -0.04 1.64 1.02 1p0fB1 LEU 2348 HD13 -0.01 0.02 -0.18 -0.04 0.93 0.72 1p0fB1 LEU 2348 HD23 -0.00 0.06 -0.09 -0.04 0.89 0.82 1p0fB1 THR 2349 H 0.02 0.10 0.17 -0.55 8.28 8.02 1p0fB1 THR 2349 HA 0.08 0.40 0.88 -0.75 4.39 4.99 1p0fB1 THR 2349 HB 0.03 0.01 0.18 -0.04 4.32 4.49 1p0fB1 THR 2349 HG23 0.02 0.06 0.00 -0.04 1.22 1.26 1p0fB1 LEU 2350 H 0.04 0.28 0.09 -0.55 8.37 8.23 1p0fB1 LEU 2350 HA 0.03 0.09 0.27 -0.75 4.35 3.99 1p0fB1 LEU 2350 HB2 -0.42 0.07 -0.03 -0.04 1.64 1.22 1p0fB1 LEU 2350 HB3 -0.17 0.00 0.02 -0.04 1.64 1.46 1p0fB1 LEU 2350 HG -0.14 0.00 -0.30 -0.04 1.64 1.16 1p0fB1 LEU 2350 HD13 -0.13 0.01 -0.10 -0.04 0.93 0.67 1p0fB1 LEU 2350 HD23 -0.42 0.01 -0.28 -0.04 0.89 0.17 1p0fB1 ASP 2351 H -0.02 0.09 -0.22 -0.55 8.40 7.70 1p0fB1 ASP 2351 HA -0.03 0.13 0.40 -0.75 4.63 4.37 1p0fB1 ASP 2351 HB2 -0.01 -0.02 0.01 -0.04 2.71 2.65 1p0fB1 ASP 2351 HB3 -0.01 0.07 0.03 -0.04 2.70 2.75 1p0fB1 GLN 2352 H -0.00 0.25 -0.45 -0.55 8.47 7.73 1p0fB1 GLN 2352 HA -0.00 0.21 0.69 -0.75 4.36 4.50 1p0fB1 GLN 2352 HB2 0.01 -0.01 0.09 -0.04 2.15 2.19 1p0fB1 GLN 2352 HB3 0.00 -0.00 0.16 -0.04 2.02 2.14 1p0fB1 GLN 2352 HG2 0.00 0.09 -0.04 -0.04 2.40 2.41 1p0fB1 GLN 2352 HG3 0.00 -0.10 -0.05 -0.04 2.39 2.20 1p0fB1 GLN 2352 HE21 0.00 0.06 0.03 -0.04 6.97 7.02 1p0fB1 GLN 2352 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 1p0fB1 ILE 2353 H -0.03 0.46 -0.50 -0.55 8.25 7.63 1p0fB1 ILE 2353 HA -0.02 0.00 0.25 -0.75 4.18 3.65 1p0fB1 ILE 2353 HB -0.12 0.13 0.09 -0.04 1.89 1.95 1p0fB1 ILE 2353 HG12 0.01 -0.03 -0.25 -0.04 1.49 1.18 1p0fB1 ILE 2353 HG13 -0.20 -0.07 -0.02 -0.04 1.21 0.88 1p0fB1 ILE 2353 HG23 -0.09 0.02 -0.06 -0.04 0.93 0.76 1p0fB1 ILE 2353 HD13 -0.94 0.00 -0.06 -0.04 0.88 -0.16 1p0fB1 ASN 2354 H -0.00 0.24 -0.28 -0.55 8.53 7.94 1p0fB1 ASN 2354 HA 0.09 0.02 0.41 -0.75 4.76 4.52 1p0fB1 ASN 2354 HB2 -0.00 0.06 0.04 -0.04 2.88 2.94 1p0fB1 ASN 2354 HB3 0.00 0.04 0.04 -0.04 2.79 2.83 1p0fB1 ASN 2354 HD21 -0.05 0.57 0.08 -0.04 7.03 7.59 1p0fB1 ASN 2354 HD22 -0.03 0.00 0.04 -0.04 7.74 7.72 1p0fB1 LYS 2355 H 0.04 0.57 -0.32 -0.55 8.42 8.16 1p0fB1 LYS 2355 HA 0.04 0.08 0.48 -0.75 4.32 4.16 1p0fB1 LYS 2355 HB2 0.01 0.16 0.12 -0.04 1.87 2.12 1p0fB1 LYS 2355 HB3 0.01 -0.02 -0.00 -0.04 1.79 1.73 1p0fB1 LYS 2355 HG2 0.01 0.01 0.02 -0.04 1.46 1.47 1p0fB1 LYS 2355 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 1p0fB1 LYS 2355 HD2 0.01 -0.03 0.05 -0.04 1.69 1.67 1p0fB1 LYS 2355 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1p0fB1 LYS 2355 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1p0fB1 LYS 2355 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 1p0fB1 ALA 2356 H 0.05 0.35 -0.16 -0.55 8.40 8.09 1p0fB1 ALA 2356 HA -0.03 0.03 0.35 -0.75 4.34 3.93 1p0fB1 ALA 2356 HB3 -0.08 0.04 0.03 -0.04 1.41 1.36 1p0fB1 PHE 2357 H 0.32 0.29 -0.27 -0.55 8.34 8.12 1p0fB1 PHE 2357 HA 0.02 0.01 0.40 -0.75 4.62 4.29 1p0fB1 PHE 2357 HB2 -0.00 0.12 0.10 -0.04 3.15 3.32 1p0fB1 PHE 2357 HB3 0.02 0.04 -0.02 -0.04 3.06 3.06 1p0fB1 PHE 2357 HD2 -0.01 0.14 -0.02 -0.04 7.28 7.35 1p0fB1 PHE 2357 HE2 -0.09 -0.00 -0.27 -0.04 7.38 6.99 1p0fB1 PHE 2357 HZ 0.39 -0.07 -0.10 -0.04 7.32 7.49 1p0fB1 GLU 2358 H 0.12 0.31 -0.34 -0.55 8.60 8.15 1p0fB1 GLU 2358 HA 0.08 0.06 0.43 -0.75 4.29 4.10 1p0fB1 GLU 2358 HB2 0.04 0.11 0.17 -0.04 2.09 2.36 1p0fB1 GLU 2358 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 1p0fB1 GLU 2358 HG2 0.06 -0.04 0.02 -0.04 2.34 2.34 1p0fB1 GLU 2358 HG3 0.07 0.51 0.21 -0.04 2.34 3.09 1p0fB1 LEU 2359 H 0.02 0.54 -0.13 -0.55 8.37 8.26 1p0fB1 LEU 2359 HA -0.02 -0.00 0.41 -0.75 4.35 3.98 1p0fB1 LEU 2359 HB2 -0.03 0.10 0.11 -0.04 1.64 1.77 1p0fB1 LEU 2359 HB3 -0.04 -0.01 -0.05 -0.04 1.64 1.50 1p0fB1 LEU 2359 HG -0.00 0.18 0.00 -0.04 1.64 1.78 1p0fB1 LEU 2359 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.71 1p0fB1 LEU 2359 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1p0fB1 LEU 2360 H -0.02 0.35 -0.33 -0.55 8.37 7.82 1p0fB1 LEU 2360 HA -0.04 -0.01 0.33 -0.75 4.35 3.89 1p0fB1 LEU 2360 HB2 0.01 0.26 0.09 -0.04 1.64 1.95 1p0fB1 LEU 2360 HB3 -0.00 -0.08 0.04 -0.04 1.64 1.56 1p0fB1 LEU 2360 HG -0.15 0.24 0.05 -0.04 1.64 1.74 1p0fB1 LEU 2360 HD13 -0.18 -0.04 -0.08 -0.04 0.93 0.59 1p0fB1 LEU 2360 HD23 -0.07 -0.02 0.01 -0.04 0.89 0.76 1p0fB1 SER 2361 H 0.01 0.32 -0.59 -0.55 8.46 7.66 1p0fB1 SER 2361 HA 0.02 0.07 0.72 -0.75 4.49 4.54 1p0fB1 SER 2361 HB2 0.05 -0.05 0.04 -0.04 3.95 3.95 1p0fB1 SER 2361 HB3 0.03 0.13 0.07 -0.04 3.93 4.12 1p0fB1 SER 2362 H -0.04 0.43 -0.13 -0.55 8.46 8.17 1p0fB1 SER 2362 HA -0.05 0.01 0.47 -0.75 4.49 4.17 1p0fB1 SER 2362 HB2 -0.05 -0.14 0.14 -0.04 3.95 3.85 1p0fB1 SER 2362 HB3 -0.03 -0.02 0.15 -0.04 3.93 3.99 1p0fB1 GLY 2363 H -0.09 0.08 0.12 -0.55 8.43 8.00 1p0fB1 GLY 2363 HA2 -0.96 0.21 0.72 -0.51 4.01 3.48 1p0fB1 GLY 2363 HA3 -0.07 -0.06 0.39 -0.51 4.01 3.77 1p0fB1 GLN 2364 H -0.12 0.28 -0.36 -0.55 8.47 7.73 1p0fB1 GLN 2364 HA -0.04 0.12 0.62 -0.75 4.36 4.30 1p0fB1 GLN 2364 HB2 -0.04 -0.01 -0.10 -0.04 2.15 1.95 1p0fB1 GLN 2364 HB3 -0.04 -0.04 0.07 -0.04 2.02 1.97 1p0fB1 GLN 2364 HG2 -0.02 0.07 -0.09 -0.04 2.40 2.32 1p0fB1 GLN 2364 HG3 -0.03 -0.16 -0.59 -0.04 2.39 1.57 1p0fB1 GLN 2364 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1p0fB1 GLN 2364 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.63 1p0fB1 GLY 2365 H -0.05 0.09 0.05 -0.55 8.43 7.97 1p0fB1 GLY 2365 HA2 -0.10 0.02 0.32 -0.51 4.01 3.74 1p0fB1 GLY 2365 HA3 -0.08 0.07 0.33 -0.51 4.01 3.82 1p0fB1 VAL 2366 H -0.15 0.02 0.10 -0.55 8.24 7.66 1p0fB1 VAL 2366 HA -0.20 0.23 0.86 -0.75 4.13 4.26 1p0fB1 VAL 2366 HB -0.26 0.22 0.26 -0.04 2.12 2.30 1p0fB1 VAL 2366 HG13 -0.20 -0.03 -0.17 -0.04 0.97 0.53 1p0fB1 VAL 2366 HG23 -1.06 0.01 -0.19 -0.04 0.95 -0.34 1p0fB1 ARG 2367 H -0.10 0.37 0.39 -0.55 8.46 8.56 1p0fB1 ARG 2367 HA -0.05 0.17 1.02 -0.75 4.34 4.73 1p0fB1 ARG 2367 HB2 -0.02 -0.03 -0.12 -0.04 1.90 1.68 1p0fB1 ARG 2367 HB3 -0.04 0.04 -0.08 -0.04 1.80 1.68 1p0fB1 ARG 2367 HG2 -0.01 -0.09 -0.06 -0.04 1.67 1.47 1p0fB1 ARG 2367 HG3 -0.03 0.13 -0.06 -0.04 1.67 1.67 1p0fB1 ARG 2367 HD2 -0.04 0.15 0.26 -0.04 3.22 3.55 1p0fB1 ARG 2367 HD3 -0.01 -0.00 0.14 -0.04 3.22 3.31 1p0fB1 SER 2368 H -0.06 0.22 0.27 -0.55 8.46 8.34 1p0fB1 SER 2368 HA -0.04 0.28 1.04 -0.75 4.49 5.02 1p0fB1 SER 2368 HB2 -0.07 -0.06 0.12 -0.04 3.95 3.91 1p0fB1 SER 2368 HB3 -0.04 0.05 -0.01 -0.04 3.93 3.88 1p0fB1 ILE 2369 H -0.03 0.70 0.41 -0.55 8.25 8.78 1p0fB1 ILE 2369 HA -0.03 0.16 0.96 -0.75 4.18 4.52 1p0fB1 ILE 2369 HB -0.05 0.03 -0.10 -0.04 1.89 1.73 1p0fB1 ILE 2369 HG12 -0.03 0.06 0.01 -0.04 1.49 1.49 1p0fB1 ILE 2369 HG13 -0.03 -0.01 -0.34 -0.04 1.21 0.78 1p0fB1 ILE 2369 HG23 -0.04 -0.04 -0.30 -0.04 0.93 0.51 1p0fB1 ILE 2369 HD13 -0.04 0.01 -0.19 -0.04 0.88 0.62 1p0fB1 MET 2370 H -0.05 0.70 0.33 -0.55 8.47 8.90 1p0fB1 MET 2370 HA 0.02 0.22 0.92 -0.75 4.52 4.93 1p0fB1 MET 2370 HB2 0.12 -0.01 -0.02 -0.04 2.15 2.20 1p0fB1 MET 2370 HB3 0.24 -0.04 -0.37 -0.04 2.03 1.81 1p0fB1 MET 2370 HG2 0.03 0.02 -0.42 -0.04 2.63 2.22 1p0fB1 MET 2370 HG3 0.00 -0.05 -0.37 -0.04 2.56 2.10 1p0fB1 MET 2370 HE3 -0.05 0.02 -0.16 -0.04 2.10 1.88 1p0fB1 ILE 2371 H 0.04 0.64 0.31 -0.55 8.25 8.70 1p0fB1 ILE 2371 HA -0.10 0.24 1.01 -0.75 4.18 4.58 1p0fB1 ILE 2371 HB 0.02 -0.03 0.17 -0.04 1.89 2.02 1p0fB1 ILE 2371 HG12 -0.01 -0.05 -0.05 -0.04 1.49 1.34 1p0fB1 ILE 2371 HG13 -0.01 0.01 -0.02 -0.04 1.21 1.15 1p0fB1 ILE 2371 HG23 -0.01 0.05 0.01 -0.04 0.93 0.94 1p0fB1 ILE 2371 HD13 -0.05 0.01 -0.18 -0.04 0.88 0.63 1p0fB1 TYR 2372 H -0.06 0.60 0.10 -0.55 8.29 8.39 1p0fB1 TYR 2372 HA -0.01 0.01 0.53 -0.75 4.56 4.33 1p0fB1 TYR 2372 HB2 -0.03 0.26 0.10 -0.04 3.06 3.35 1p0fB1 TYR 2372 HB3 -0.02 -0.03 0.08 -0.04 2.98 2.97 1p0fB1 TYR 2372 HD2 -0.02 0.08 -0.36 -0.04 7.15 6.80 1p0fB1 TYR 2372 HE2 0.02 0.12 -0.21 -0.04 6.85 6.73