============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 4 1.000 79.062 45.165 30.894 -99.200 -91.000 TRP 14 1.040 82.837 45.670 27.455 -99.200 -91.000 TRP6 14 1.020 81.260 45.407 25.715 -99.200 -91.000 TYR 25 0.840 65.628 21.088 13.080 -99.200 -91.000 HIS 42 0.900 65.897 43.807 39.961 -99.200 -91.000 PHE 45 1.000 75.156 46.026 39.825 -99.200 -91.000 HIS 59 0.900 65.969 39.913 29.143 -99.200 -91.000 PHE 75 1.000 63.147 33.790 10.386 -99.200 -91.000 TRP 90 1.040 58.313 27.046 19.868 -99.200 -91.000 TRP6 90 1.020 56.223 27.745 20.721 -99.200 -91.000 PHE 99 1.000 50.012 27.192 31.054 -99.200 -91.000 HIS 102 0.900 56.182 28.564 33.050 -99.200 -91.000 TRP 110 1.040 64.568 35.174 30.479 -99.200 -91.000 TRP6 110 1.020 65.210 35.356 32.747 -99.200 -91.000 PHE 112 1.000 68.423 35.175 23.541 -99.200 -91.000 PHE 115 1.000 68.154 28.021 30.289 -99.200 -91.000 PHE 120 1.000 72.982 43.686 27.283 -99.200 -91.000 TYR 123 0.840 79.298 37.483 15.267 -99.200 -91.000 PHE 124 1.000 71.340 37.573 19.657 -99.200 -91.000 HIS 125 0.900 72.083 28.652 19.901 -99.200 -91.000 PHE 156 1.000 50.509 45.456 24.108 -99.200 -91.000 HIS 157 0.900 51.264 36.496 29.388 -99.200 -91.000 PHE 209 1.000 51.764 58.528 23.825 -99.200 -91.000 TYR 210 0.840 52.797 54.139 26.126 -99.200 -91.000 TYR 218 0.840 55.776 54.417 45.156 -99.200 -91.000 HIS 222 0.900 48.942 52.353 54.340 -99.200 -91.000 TYR 267 0.840 62.479 37.175 38.909 -99.200 -91.000 HIS 268 0.900 56.324 39.863 43.218 -99.200 -91.000 TRP 281 1.040 42.098 35.712 48.003 -99.200 -91.000 TRP6 281 1.020 42.790 33.466 48.282 -99.200 -91.000 HIS 287 0.900 33.849 33.011 43.427 -99.200 -91.000 TYR 311 0.840 48.397 46.314 10.021 -99.200 -91.000 HIS 322 0.900 68.263 58.362 29.137 -99.200 -91.000 TYR 324 0.840 73.431 55.663 26.220 -99.200 -91.000 HIS 325 0.900 72.850 56.572 17.330 -99.200 -91.000 PHE 327 1.000 79.890 45.389 21.111 -99.200 -91.000 HIS 329 0.900 78.571 55.100 24.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jqbB1 MET 2001 HA 0.13 -0.14 0.27 -0.75 4.52 4.03 1jqbB1 MET 2001 HB2 0.20 -0.08 0.06 -0.04 2.15 2.29 1jqbB1 MET 2001 HB3 0.14 0.29 0.01 -0.04 2.03 2.43 1jqbB1 MET 2001 HG2 0.19 0.03 -0.38 -0.04 2.63 2.43 1jqbB1 MET 2001 HG3 0.19 -0.13 0.07 -0.04 2.56 2.64 1jqbB1 MET 2001 HE3 0.15 0.04 -0.21 -0.04 2.10 2.04 1jqbB1 LYS 2002 H 0.16 0.04 0.20 -0.55 8.42 8.26 1jqbB1 LYS 2002 HA 0.21 0.54 1.21 -0.75 4.32 5.54 1jqbB1 LYS 2002 HB2 0.28 -0.07 0.08 -0.04 1.87 2.13 1jqbB1 LYS 2002 HB3 0.14 0.02 0.01 -0.04 1.79 1.91 1jqbB1 LYS 2002 HG2 0.15 -0.01 0.11 -0.04 1.46 1.67 1jqbB1 LYS 2002 HG3 0.43 -0.04 -0.10 -0.04 1.46 1.71 1jqbB1 LYS 2002 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.66 1jqbB1 LYS 2002 HD3 0.06 -0.03 -0.02 -0.04 1.68 1.65 1jqbB1 LYS 2002 HE2 -0.78 -0.05 -0.08 -0.04 2.99 2.03 1jqbB1 LYS 2002 HE3 -0.06 0.03 -0.05 -0.04 2.99 2.87 1jqbB1 GLY 2003 H 0.39 0.28 0.31 -0.55 8.43 8.87 1jqbB1 GLY 2003 HA2 0.58 0.01 0.61 -0.51 4.01 4.69 1jqbB1 GLY 2003 HA3 0.29 0.11 0.42 -0.51 4.01 4.32 1jqbB1 PHE 2004 H -0.27 0.21 0.17 -0.55 8.34 7.89 1jqbB1 PHE 2004 HA -0.68 -0.01 0.31 -0.75 4.62 3.49 1jqbB1 PHE 2004 HB2 -1.87 -0.04 0.11 -0.04 3.15 1.31 1jqbB1 PHE 2004 HB3 -0.56 0.00 0.14 -0.04 3.06 2.60 1jqbB1 PHE 2004 HD2 -1.12 -0.03 -0.12 -0.04 7.28 5.96 1jqbB1 PHE 2004 HE2 -0.25 0.02 -0.09 -0.04 7.38 7.02 1jqbB1 PHE 2004 HZ -0.16 0.07 -0.10 -0.04 7.32 7.09 1jqbB1 ALA 2005 H -0.48 0.52 0.31 -0.55 8.40 8.20 1jqbB1 ALA 2005 HA -0.18 0.03 1.04 -0.75 4.34 4.48 1jqbB1 ALA 2005 HB3 -0.10 0.01 -0.47 -0.04 1.41 0.81 1jqbB1 MET 2006 H -0.15 0.68 0.14 -0.55 8.47 8.59 1jqbB1 MET 2006 HA -0.25 0.16 0.85 -0.75 4.52 4.51 1jqbB1 MET 2006 HB2 -0.15 -0.05 0.07 -0.04 2.15 1.98 1jqbB1 MET 2006 HB3 -0.11 -0.04 0.17 -0.04 2.03 2.01 1jqbB1 MET 2006 HG2 -0.12 -0.01 -0.18 -0.04 2.63 2.28 1jqbB1 MET 2006 HG3 -0.18 0.02 0.03 -0.04 2.56 2.38 1jqbB1 MET 2006 HE3 -0.06 0.05 0.03 -0.04 2.10 2.09 1jqbB1 LEU 2007 H -0.20 0.26 0.09 -0.55 8.37 7.97 1jqbB1 LEU 2007 HA -0.08 -0.04 0.35 -0.75 4.35 3.82 1jqbB1 LEU 2007 HB2 -0.08 -0.02 -0.09 -0.04 1.64 1.40 1jqbB1 LEU 2007 HB3 -0.06 -0.01 -0.03 -0.04 1.64 1.50 1jqbB1 LEU 2007 HG -0.19 -0.02 -0.23 -0.04 1.64 1.16 1jqbB1 LEU 2007 HD13 -0.06 -0.01 -0.24 -0.04 0.93 0.58 1jqbB1 LEU 2007 HD23 -0.09 -0.00 -0.16 -0.04 0.89 0.59 1jqbB1 GLY 2008 H -0.10 0.44 -0.00 -0.55 8.43 8.22 1jqbB1 GLY 2008 HA2 -0.06 0.18 0.38 -0.51 4.01 4.00 1jqbB1 GLY 2008 HA3 -0.04 0.03 0.36 -0.51 4.01 3.85 1jqbB1 ILE 2009 H -0.03 0.13 0.15 -0.55 8.25 7.94 1jqbB1 ILE 2009 HA -0.05 0.14 0.50 -0.75 4.18 4.02 1jqbB1 ILE 2009 HB -0.00 -0.04 0.14 -0.04 1.89 1.95 1jqbB1 ILE 2009 HG12 -0.01 0.12 0.13 -0.04 1.49 1.69 1jqbB1 ILE 2009 HG13 -0.02 -0.08 0.15 -0.04 1.21 1.23 1jqbB1 ILE 2009 HG23 0.02 0.02 -0.11 -0.04 0.93 0.82 1jqbB1 ILE 2009 HD13 0.00 0.00 0.01 -0.04 0.88 0.86 1jqbB1 ASN 2010 H -0.07 0.29 0.08 -0.55 8.53 8.29 1jqbB1 ASN 2010 HA 0.15 -0.05 0.25 -0.75 4.76 4.36 1jqbB1 ASN 2010 HB2 0.07 0.19 -0.08 -0.04 2.88 3.03 1jqbB1 ASN 2010 HB3 0.18 -0.04 0.16 -0.04 2.79 3.05 1jqbB1 ASN 2010 HD21 0.07 0.02 -0.06 -0.04 7.03 7.03 1jqbB1 ASN 2010 HD22 0.06 0.00 -0.08 -0.04 7.74 7.68 1jqbB1 LYS 2011 H -0.09 0.56 -0.60 -0.55 8.42 7.74 1jqbB1 LYS 2011 HA -0.01 0.16 1.01 -0.75 4.32 4.73 1jqbB1 LYS 2011 HB2 -0.06 -0.10 -0.10 -0.04 1.87 1.57 1jqbB1 LYS 2011 HB3 -0.05 -0.04 -0.09 -0.04 1.79 1.57 1jqbB1 LYS 2011 HG2 -0.00 0.22 -0.32 -0.04 1.46 1.32 1jqbB1 LYS 2011 HG3 -0.01 -0.05 -0.13 -0.04 1.46 1.23 1jqbB1 LYS 2011 HD2 0.02 0.13 0.06 -0.04 1.69 1.86 1jqbB1 LYS 2011 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.58 1jqbB1 LYS 2011 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1jqbB1 LYS 2011 HE3 0.01 -0.01 0.02 -0.04 2.99 2.98 1jqbB1 LEU 2012 H -0.05 0.28 0.20 -0.55 8.37 8.26 1jqbB1 LEU 2012 HA -0.39 0.23 1.06 -0.75 4.35 4.50 1jqbB1 LEU 2012 HB2 0.04 -0.01 0.03 -0.04 1.64 1.66 1jqbB1 LEU 2012 HB3 -0.53 -0.03 0.02 -0.04 1.64 1.05 1jqbB1 LEU 2012 HG -0.25 -0.04 -0.41 -0.04 1.64 0.91 1jqbB1 LEU 2012 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.87 1jqbB1 LEU 2012 HD23 -0.31 0.03 -0.06 -0.04 0.89 0.51 1jqbB1 GLY 2013 H -0.94 0.48 0.29 -0.55 8.43 7.72 1jqbB1 GLY 2013 HA2 -0.04 -0.04 0.42 -0.51 4.01 3.84 1jqbB1 GLY 2013 HA3 -0.09 0.16 0.48 -0.51 4.01 4.05 1jqbB1 TRP 2014 H 0.38 0.09 0.16 -0.55 7.97 8.05 1jqbB1 TRP 2014 HA 0.05 0.06 0.35 -0.75 4.62 4.33 1jqbB1 TRP 2014 HB2 0.05 0.03 0.06 -0.04 3.23 3.33 1jqbB1 TRP 2014 HB3 0.06 0.03 0.00 -0.04 3.23 3.28 1jqbB1 TRP 2014 HD1 0.10 0.03 0.09 -0.04 7.22 7.40 1jqbB1 TRP 2014 HE1 -0.14 0.01 0.07 -0.04 10.20 10.09 1jqbB1 TRP 2014 HE3 0.07 -0.00 -0.14 -0.04 7.59 7.47 1jqbB1 TRP 2014 HZ2 -0.51 -0.03 0.16 -0.04 7.44 7.02 1jqbB1 TRP 2014 HZ3 -0.29 0.10 -0.11 -0.04 7.13 6.79 1jqbB1 TRP 2014 HH2 -1.26 0.25 0.00 -0.04 7.19 6.14 1jqbB1 ILE 2015 H 0.26 0.22 0.27 -0.55 8.25 8.45 1jqbB1 ILE 2015 HA 0.11 0.15 0.74 -0.75 4.18 4.42 1jqbB1 ILE 2015 HB 0.04 0.02 0.06 -0.04 1.89 1.97 1jqbB1 ILE 2015 HG12 0.04 0.16 0.06 -0.04 1.49 1.70 1jqbB1 ILE 2015 HG13 0.08 0.00 -0.36 -0.04 1.21 0.90 1jqbB1 ILE 2015 HG23 -0.02 0.03 -0.30 -0.04 0.93 0.61 1jqbB1 ILE 2015 HD13 0.00 -0.01 -0.20 -0.04 0.88 0.63 1jqbB1 GLU 2016 H 0.07 0.17 0.15 -0.55 8.60 8.44 1jqbB1 GLU 2016 HA 0.11 0.34 0.96 -0.75 4.29 4.94 1jqbB1 GLU 2016 HB2 0.06 -0.07 0.15 -0.04 2.09 2.18 1jqbB1 GLU 2016 HB3 0.06 0.06 -0.04 -0.04 1.99 2.02 1jqbB1 GLU 2016 HG2 0.07 -0.10 -0.17 -0.04 2.34 2.10 1jqbB1 GLU 2016 HG3 0.05 -0.03 -0.04 -0.04 2.34 2.28 1jqbB1 LYS 2017 H 0.10 1.00 0.36 -0.55 8.42 9.33 1jqbB1 LYS 2017 HA 0.05 0.07 0.84 -0.75 4.32 4.53 1jqbB1 LYS 2017 HB2 0.09 0.02 -0.08 -0.04 1.87 1.86 1jqbB1 LYS 2017 HB3 0.06 -0.01 0.04 -0.04 1.79 1.84 1jqbB1 LYS 2017 HG2 0.05 0.09 -0.17 -0.04 1.46 1.38 1jqbB1 LYS 2017 HG3 0.07 -0.10 -0.51 -0.04 1.46 0.88 1jqbB1 LYS 2017 HD2 0.03 0.03 -0.11 -0.04 1.69 1.60 1jqbB1 LYS 2017 HD3 0.06 -0.06 -0.09 -0.04 1.68 1.55 1jqbB1 LYS 2017 HE2 0.04 -0.00 0.01 -0.04 2.99 3.00 1jqbB1 LYS 2017 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1jqbB1 GLU 2018 H 0.05 0.07 0.11 -0.55 8.60 8.28 1jqbB1 GLU 2018 HA 0.05 0.08 0.46 -0.75 4.29 4.13 1jqbB1 GLU 2018 HB2 0.03 0.02 0.05 -0.04 2.09 2.15 1jqbB1 GLU 2018 HB3 0.03 -0.03 0.10 -0.04 1.99 2.05 1jqbB1 GLU 2018 HG2 0.03 -0.05 0.05 -0.04 2.34 2.33 1jqbB1 GLU 2018 HG3 0.04 0.06 -0.34 -0.04 2.34 2.06 1jqbB1 ARG 2019 H 0.05 0.07 0.15 -0.55 8.46 8.18 1jqbB1 ARG 2019 HA 0.10 0.11 0.39 -0.75 4.34 4.19 1jqbB1 ARG 2019 HB2 0.04 0.01 0.09 -0.04 1.90 2.00 1jqbB1 ARG 2019 HB3 -0.01 -0.07 0.10 -0.04 1.80 1.78 1jqbB1 ARG 2019 HG2 -0.07 0.06 -0.38 -0.04 1.67 1.25 1jqbB1 ARG 2019 HG3 -0.06 0.02 -0.08 -0.04 1.67 1.51 1jqbB1 ARG 2019 HD2 -0.61 -0.01 -0.06 -0.04 3.22 2.49 1jqbB1 ARG 2019 HD3 -0.20 -0.04 -0.05 -0.04 3.22 2.89 1jqbB1 PRO 2020 HA 0.06 0.02 0.45 -0.51 4.44 4.46 1jqbB1 PRO 2020 HB2 0.20 0.02 -0.09 -0.04 2.28 2.36 1jqbB1 PRO 2020 HB3 0.11 0.03 0.06 -0.04 2.02 2.18 1jqbB1 PRO 2020 HG2 0.14 -0.03 -0.14 -0.04 2.03 1.97 1jqbB1 PRO 2020 HG3 0.21 -0.01 -0.11 -0.04 2.03 2.07 1jqbB1 PRO 2020 HD2 0.13 0.03 0.07 -0.04 3.68 3.87 1jqbB1 PRO 2020 HD3 0.13 0.23 0.11 -0.04 3.65 4.08 1jqbB1 VAL 2021 H 0.06 0.10 0.13 -0.55 8.24 7.98 1jqbB1 VAL 2021 HA 0.03 0.14 0.61 -0.75 4.13 4.14 1jqbB1 VAL 2021 HB 0.03 0.02 0.02 -0.04 2.12 2.15 1jqbB1 VAL 2021 HG13 0.01 0.02 -0.03 -0.04 0.97 0.94 1jqbB1 VAL 2021 HG23 0.04 -0.02 -0.12 -0.04 0.95 0.82 1jqbB1 ALA 2022 H 0.02 0.15 0.03 -0.55 8.40 8.06 1jqbB1 ALA 2022 HA 0.10 0.10 0.60 -0.75 4.34 4.39 1jqbB1 ALA 2022 HB3 -0.03 0.02 -0.26 -0.04 1.41 1.10 1jqbB1 GLY 2023 H 0.14 0.05 0.12 -0.55 8.43 8.20 1jqbB1 GLY 2023 HA2 0.07 0.24 0.65 -0.51 4.01 4.47 1jqbB1 GLY 2023 HA3 0.12 0.03 0.35 -0.51 4.01 4.00 1jqbB1 SER 2024 H 0.07 0.23 0.17 -0.55 8.46 8.38 1jqbB1 SER 2024 HA -0.07 -0.02 0.41 -0.75 4.49 4.06 1jqbB1 SER 2024 HB2 -0.03 0.03 0.08 -0.04 3.95 3.99 1jqbB1 SER 2024 HB3 -0.25 0.02 0.10 -0.04 3.93 3.76 1jqbB1 TYR 2025 H 0.23 0.04 -0.31 -0.55 8.29 7.69 1jqbB1 TYR 2025 HA 0.04 0.28 0.89 -0.75 4.56 5.01 1jqbB1 TYR 2025 HB2 0.06 -0.02 0.06 -0.04 3.06 3.11 1jqbB1 TYR 2025 HB3 0.06 -0.06 0.19 -0.04 2.98 3.12 1jqbB1 TYR 2025 HD2 0.04 -0.05 -0.03 -0.04 7.15 7.07 1jqbB1 TYR 2025 HE2 0.03 0.05 -0.01 -0.04 6.85 6.88 1jqbB1 ASP 2026 H 0.07 0.43 -0.17 -0.55 8.40 8.18 1jqbB1 ASP 2026 HA 0.01 0.12 0.98 -0.75 4.63 4.98 1jqbB1 ASP 2026 HB2 -0.06 -0.13 0.10 -0.04 2.71 2.58 1jqbB1 ASP 2026 HB3 -0.39 0.27 0.13 -0.04 2.70 2.66 1jqbB1 ALA 2027 H -0.18 0.62 0.32 -0.55 8.40 8.61 1jqbB1 ALA 2027 HA -0.06 0.22 0.92 -0.75 4.34 4.67 1jqbB1 ALA 2027 HB3 -0.06 0.01 -0.04 -0.04 1.41 1.27 1jqbB1 ILE 2028 H -0.08 0.54 0.27 -0.55 8.25 8.44 1jqbB1 ILE 2028 HA -0.09 0.25 0.91 -0.75 4.18 4.50 1jqbB1 ILE 2028 HB -0.10 -0.12 0.08 -0.04 1.89 1.72 1jqbB1 ILE 2028 HG12 -0.06 -0.15 -0.21 -0.04 1.49 1.04 1jqbB1 ILE 2028 HG13 -0.06 0.11 -0.10 -0.04 1.21 1.12 1jqbB1 ILE 2028 HG23 -0.07 0.02 -0.13 -0.04 0.93 0.71 1jqbB1 ILE 2028 HD13 0.02 0.00 -0.48 -0.04 0.88 0.38 1jqbB1 VAL 2029 H -0.34 0.78 0.33 -0.55 8.24 8.46 1jqbB1 VAL 2029 HA -0.18 0.17 1.02 -0.75 4.13 4.38 1jqbB1 VAL 2029 HB -1.30 0.03 -0.16 -0.04 2.12 0.65 1jqbB1 VAL 2029 HG13 -0.22 0.01 -0.44 -0.04 0.97 0.27 1jqbB1 VAL 2029 HG23 -0.12 -0.01 -0.43 -0.04 0.95 0.35 1jqbB1 ARG 2030 H -0.12 0.55 0.26 -0.55 8.46 8.60 1jqbB1 ARG 2030 HA -0.19 0.33 1.02 -0.75 4.34 4.75 1jqbB1 ARG 2030 HB2 -0.33 0.20 0.23 -0.04 1.90 1.96 1jqbB1 ARG 2030 HB3 0.06 -0.10 0.10 -0.04 1.80 1.82 1jqbB1 ARG 2030 HG2 -0.02 0.04 0.19 -0.04 1.67 1.84 1jqbB1 ARG 2030 HG3 -0.07 0.00 -0.12 -0.04 1.67 1.44 1jqbB1 ARG 2030 HD2 -0.11 0.02 0.03 -0.04 3.22 3.12 1jqbB1 ARG 2030 HD3 0.05 -0.02 0.02 -0.04 3.22 3.23 1jqbB1 PRO 2031 HA 0.14 0.03 0.54 -0.51 4.44 4.64 1jqbB1 PRO 2031 HB2 0.16 -0.11 -0.08 -0.04 2.28 2.20 1jqbB1 PRO 2031 HB3 0.30 0.06 0.05 -0.04 2.02 2.39 1jqbB1 PRO 2031 HG2 0.02 -0.12 0.10 -0.04 2.03 2.00 1jqbB1 PRO 2031 HG3 0.22 0.22 0.12 -0.04 2.03 2.55 1jqbB1 PRO 2031 HD2 -0.11 0.37 0.16 -0.04 3.68 4.07 1jqbB1 PRO 2031 HD3 0.21 0.11 -0.00 -0.04 3.65 3.93 1jqbB1 LEU 2032 H 0.07 0.60 0.58 -0.55 8.37 9.06 1jqbB1 LEU 2032 HA 0.01 0.13 0.85 -0.75 4.35 4.59 1jqbB1 LEU 2032 HB2 0.03 0.08 0.02 -0.04 1.64 1.74 1jqbB1 LEU 2032 HB3 0.02 -0.03 0.05 -0.04 1.64 1.63 1jqbB1 LEU 2032 HG 0.01 -0.08 0.02 -0.04 1.64 1.54 1jqbB1 LEU 2032 HD13 0.02 0.02 -0.15 -0.04 0.93 0.78 1jqbB1 LEU 2032 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1jqbB1 ALA 2033 H 0.07 0.32 0.36 -0.55 8.40 8.60 1jqbB1 ALA 2033 HA 0.05 0.24 0.77 -0.75 4.34 4.64 1jqbB1 ALA 2033 HB3 0.01 0.01 -0.07 -0.04 1.41 1.32 1jqbB1 VAL 2034 H 0.07 0.48 0.36 -0.55 8.24 8.60 1jqbB1 VAL 2034 HA 0.07 0.29 1.06 -0.75 4.13 4.80 1jqbB1 VAL 2034 HB 0.36 -0.04 0.13 -0.04 2.12 2.53 1jqbB1 VAL 2034 HG13 0.17 0.01 -0.18 -0.04 0.97 0.93 1jqbB1 VAL 2034 HG23 0.12 -0.01 -0.08 -0.04 0.95 0.94 1jqbB1 SER 2035 H 0.12 0.44 0.31 -0.55 8.46 8.78 1jqbB1 SER 2035 HA 0.07 0.19 0.89 -0.75 4.49 4.89 1jqbB1 SER 2035 HB2 0.02 -0.00 -0.14 -0.04 3.95 3.79 1jqbB1 SER 2035 HB3 0.01 -0.10 0.01 -0.04 3.93 3.81 1jqbB1 PRO 2036 HA 0.32 -0.03 0.60 -0.51 4.44 4.82 1jqbB1 PRO 2036 HB2 0.05 0.06 -0.02 -0.04 2.28 2.33 1jqbB1 PRO 2036 HB3 -0.00 -0.00 0.02 -0.04 2.02 1.99 1jqbB1 PRO 2036 HG2 0.02 0.01 0.07 -0.04 2.03 2.08 1jqbB1 PRO 2036 HG3 -0.01 0.04 -0.22 -0.04 2.03 1.81 1jqbB1 PRO 2036 HD2 0.03 0.50 0.32 -0.04 3.68 4.49 1jqbB1 PRO 2036 HD3 -0.01 0.06 0.07 -0.04 3.65 3.73 1jqbB1 CYS 2037 H -0.01 0.08 0.28 -0.55 8.50 8.30 1jqbB1 CYS 2037 HA -0.04 0.31 1.02 -0.75 4.58 5.11 1jqbB1 CYS 2037 HB2 -0.18 0.15 -0.00 -0.04 2.97 2.90 1jqbB1 CYS 2037 HB3 -0.10 -0.06 0.12 -0.04 2.97 2.89 1jqbB1 THR 2038 H -0.07 0.24 0.21 -0.55 8.28 8.11 1jqbB1 THR 2038 HA -0.13 0.17 0.43 -0.75 4.39 4.11 1jqbB1 THR 2038 HB -0.27 0.08 0.14 -0.04 4.32 4.22 1jqbB1 THR 2038 HG23 -0.05 0.03 0.15 -0.04 1.22 1.31 1jqbB1 SER 2039 H -0.10 0.03 -0.34 -0.55 8.46 7.50 1jqbB1 SER 2039 HA -0.27 0.14 0.46 -0.75 4.49 4.07 1jqbB1 SER 2039 HB2 -0.11 0.14 0.02 -0.04 3.95 3.95 1jqbB1 SER 2039 HB3 -0.16 0.01 0.04 -0.04 3.93 3.77 1jqbB1 ASP 2040 H -0.01 0.31 -0.24 -0.55 8.40 7.91 1jqbB1 ASP 2040 HA 0.05 0.15 0.50 -0.75 4.63 4.57 1jqbB1 ASP 2040 HB2 0.05 0.19 0.24 -0.04 2.71 3.16 1jqbB1 ASP 2040 HB3 0.09 0.03 0.04 -0.04 2.70 2.81 1jqbB1 ILE 2041 H 0.00 0.31 -0.10 -0.55 8.25 7.91 1jqbB1 ILE 2041 HA 0.13 0.02 0.36 -0.75 4.18 3.93 1jqbB1 ILE 2041 HB 0.08 0.14 0.09 -0.04 1.89 2.16 1jqbB1 ILE 2041 HG12 0.07 -0.04 0.00 -0.04 1.49 1.49 1jqbB1 ILE 2041 HG13 0.10 0.12 -0.27 -0.04 1.21 1.12 1jqbB1 ILE 2041 HG23 0.41 0.01 -0.06 -0.04 0.93 1.26 1jqbB1 ILE 2041 HD13 0.26 0.10 -0.03 -0.04 0.88 1.16 1jqbB1 HIS 2042 H 0.02 0.25 -0.41 -0.55 8.41 7.73 1jqbB1 HIS 2042 HA 0.05 0.11 0.48 -0.75 4.63 4.52 1jqbB1 HIS 2042 HB2 -0.09 0.05 0.06 -0.04 3.26 3.25 1jqbB1 HIS 2042 HB3 -0.05 0.00 -0.03 -0.04 3.20 3.08 1jqbB1 HIS 2042 HD2 0.06 -0.08 -0.27 -0.04 6.97 6.64 1jqbB1 HIS 2042 HE1 -0.01 -0.05 -0.01 -0.04 7.75 7.64 1jqbB1 THR 2043 H 0.05 0.44 -0.21 -0.55 8.28 8.01 1jqbB1 THR 2043 HA 0.02 -0.06 0.34 -0.75 4.39 3.93 1jqbB1 THR 2043 HB -0.00 0.04 0.12 -0.04 4.32 4.43 1jqbB1 THR 2043 HG23 -0.02 0.01 -0.12 -0.04 1.22 1.04 1jqbB1 VAL 2044 H -0.08 0.28 -0.34 -0.55 8.24 7.55 1jqbB1 VAL 2044 HA -0.15 0.20 0.70 -0.75 4.13 4.12 1jqbB1 VAL 2044 HB -0.58 -0.01 0.15 -0.04 2.12 1.63 1jqbB1 VAL 2044 HG13 -0.64 0.02 -0.16 -0.04 0.97 0.16 1jqbB1 VAL 2044 HG23 -0.21 0.03 -0.03 -0.04 0.95 0.69 1jqbB1 PHE 2045 H -0.25 0.40 0.13 -0.55 8.34 8.08 1jqbB1 PHE 2045 HA 0.01 0.01 0.52 -0.75 4.62 4.41 1jqbB1 PHE 2045 HB2 0.05 0.18 0.15 -0.04 3.15 3.48 1jqbB1 PHE 2045 HB3 0.02 -0.01 0.20 -0.04 3.06 3.23 1jqbB1 PHE 2045 HD2 0.03 0.04 0.10 -0.04 7.28 7.41 1jqbB1 PHE 2045 HE2 0.02 0.05 -0.03 -0.04 7.38 7.38 1jqbB1 PHE 2045 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.24 1jqbB1 GLU 2046 H 0.06 0.02 -0.71 -0.55 8.60 7.42 1jqbB1 GLU 2046 HA 0.05 0.16 0.78 -0.75 4.29 4.52 1jqbB1 GLU 2046 HB2 0.04 -0.07 0.04 -0.04 2.09 2.06 1jqbB1 GLU 2046 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.99 1jqbB1 GLU 2046 HG2 -0.12 -0.08 -0.00 -0.04 2.34 2.10 1jqbB1 GLU 2046 HG3 -0.01 0.02 0.11 -0.04 2.34 2.42 1jqbB1 GLY 2047 H 0.01 0.11 -0.25 -0.55 8.43 7.76 1jqbB1 GLY 2047 HA2 0.00 0.30 0.43 -0.51 4.01 4.23 1jqbB1 GLY 2047 HA3 0.01 -0.01 0.40 -0.51 4.01 3.91 1jqbB1 ALA 2048 H 0.03 0.40 -0.33 -0.55 8.40 7.96 1jqbB1 ALA 2048 HA 0.07 0.12 0.34 -0.75 4.34 4.12 1jqbB1 ALA 2048 HB3 0.00 -0.04 -0.14 -0.04 1.41 1.20 1jqbB1 LEU 2049 H 0.03 0.09 -0.96 -0.55 8.37 6.98 1jqbB1 LEU 2049 HA 0.08 0.16 0.70 -0.75 4.35 4.54 1jqbB1 LEU 2049 HB2 0.05 -0.07 -0.18 -0.04 1.64 1.40 1jqbB1 LEU 2049 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.58 1jqbB1 LEU 2049 HG -0.01 0.00 0.07 -0.04 1.64 1.66 1jqbB1 LEU 2049 HD13 0.08 0.01 0.05 -0.04 0.93 1.03 1jqbB1 LEU 2049 HD23 -0.11 -0.02 0.02 -0.04 0.89 0.73 1jqbB1 GLY 2050 H 0.04 0.42 -0.04 -0.55 8.43 8.30 1jqbB1 GLY 2050 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 1jqbB1 GLY 2050 HA3 0.01 -0.00 0.42 -0.51 4.01 3.93 1jqbB1 ASP 2051 H -0.00 0.16 0.22 -0.55 8.40 8.24 1jqbB1 ASP 2051 HA -0.02 0.15 0.97 -0.75 4.63 4.98 1jqbB1 ASP 2051 HB2 -0.01 -0.02 -0.01 -0.04 2.71 2.63 1jqbB1 ASP 2051 HB3 -0.01 -0.01 0.11 -0.04 2.70 2.75 1jqbB1 ARG 2052 H -0.04 0.19 0.09 -0.55 8.46 8.15 1jqbB1 ARG 2052 HA -0.03 0.18 0.89 -0.75 4.34 4.62 1jqbB1 ARG 2052 HB2 -0.06 -0.06 -0.04 -0.04 1.90 1.70 1jqbB1 ARG 2052 HB3 -0.05 0.00 -0.11 -0.04 1.80 1.61 1jqbB1 ARG 2052 HG2 -0.04 -0.03 -0.33 -0.04 1.67 1.23 1jqbB1 ARG 2052 HG3 -0.06 -0.05 -0.15 -0.04 1.67 1.37 1jqbB1 ARG 2052 HD2 -0.04 0.07 -0.13 -0.04 3.22 3.07 1jqbB1 ARG 2052 HD3 -0.06 -0.08 -0.20 -0.04 3.22 2.83 1jqbB1 LYS 2053 H -0.03 0.18 0.05 -0.55 8.42 8.07 1jqbB1 LYS 2053 HA -0.03 0.20 0.74 -0.75 4.32 4.47 1jqbB1 LYS 2053 HB2 -0.02 -0.02 0.15 -0.04 1.87 1.94 1jqbB1 LYS 2053 HB3 -0.02 0.02 -0.01 -0.04 1.79 1.74 1jqbB1 LYS 2053 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 1jqbB1 LYS 2053 HG3 -0.02 0.05 0.03 -0.04 1.46 1.48 1jqbB1 LYS 2053 HD2 -0.02 -0.02 -0.24 -0.04 1.69 1.36 1jqbB1 LYS 2053 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 1jqbB1 LYS 2053 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 1jqbB1 LYS 2053 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1jqbB1 ASN 2054 H -0.05 0.39 0.17 -0.55 8.53 8.49 1jqbB1 ASN 2054 HA -0.06 0.02 0.10 -0.75 4.76 4.07 1jqbB1 ASN 2054 HB2 -0.01 0.08 -0.18 -0.04 2.88 2.72 1jqbB1 ASN 2054 HB3 -0.01 -0.04 0.07 -0.04 2.79 2.77 1jqbB1 ASN 2054 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.96 1jqbB1 ASN 2054 HD22 -0.01 0.00 -0.12 -0.04 7.74 7.58 1jqbB1 MET 2055 H -0.07 0.27 -0.25 -0.55 8.47 7.88 1jqbB1 MET 2055 HA -0.04 0.18 0.78 -0.75 4.52 4.68 1jqbB1 MET 2055 HB2 -0.05 0.06 -0.22 -0.04 2.15 1.89 1jqbB1 MET 2055 HB3 -0.07 -0.03 -0.06 -0.04 2.03 1.82 1jqbB1 MET 2055 HG2 -0.08 0.10 -0.42 -0.04 2.63 2.19 1jqbB1 MET 2055 HG3 -0.07 -0.05 -0.20 -0.04 2.56 2.20 1jqbB1 MET 2055 HE3 -0.08 0.02 -0.43 -0.04 2.10 1.57 1jqbB1 ILE 2056 H -0.01 0.17 0.10 -0.55 8.25 7.96 1jqbB1 ILE 2056 HA -0.03 0.09 0.36 -0.75 4.18 3.85 1jqbB1 ILE 2056 HB 0.03 -0.15 0.10 -0.04 1.89 1.84 1jqbB1 ILE 2056 HG12 0.06 0.08 -0.25 -0.04 1.49 1.34 1jqbB1 ILE 2056 HG13 0.04 0.00 -0.05 -0.04 1.21 1.15 1jqbB1 ILE 2056 HG23 0.09 0.06 -0.40 -0.04 0.93 0.64 1jqbB1 ILE 2056 HD13 0.13 0.01 -0.14 -0.04 0.88 0.84 1jqbB1 LEU 2057 H 0.02 0.46 0.36 -0.55 8.37 8.65 1jqbB1 LEU 2057 HA -0.12 0.20 0.68 -0.75 4.35 4.36 1jqbB1 LEU 2057 HB2 0.27 0.03 0.06 -0.04 1.64 1.95 1jqbB1 LEU 2057 HB3 -0.00 -0.17 0.17 -0.04 1.64 1.59 1jqbB1 LEU 2057 HG -0.08 0.05 0.04 -0.04 1.64 1.61 1jqbB1 LEU 2057 HD13 -0.05 -0.01 -0.13 -0.04 0.93 0.69 1jqbB1 LEU 2057 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.77 1jqbB1 GLY 2058 H -0.34 0.12 0.11 -0.55 8.43 7.77 1jqbB1 GLY 2058 HA2 -1.05 -0.03 0.42 -0.51 4.01 2.84 1jqbB1 GLY 2058 HA3 -2.13 0.12 0.60 -0.51 4.01 2.09 1jqbB1 HIS 2059 H -0.69 0.07 0.19 -0.55 8.41 7.44 1jqbB1 HIS 2059 HA -0.45 0.14 0.52 -0.75 4.63 4.09 1jqbB1 HIS 2059 HB2 0.28 0.09 0.23 -0.04 3.26 3.83 1jqbB1 HIS 2059 HB3 0.15 0.25 -0.15 -0.04 3.20 3.41 1jqbB1 HIS 2059 HD2 0.22 0.11 -0.20 -0.04 6.97 7.05 1jqbB1 HIS 2059 HE1 -0.08 -0.07 -0.05 -0.04 7.75 7.50 1jqbB1 GLU 2060 H -0.37 0.02 0.15 -0.55 8.60 7.86 1jqbB1 GLU 2060 HA -0.05 0.27 0.93 -0.75 4.29 4.68 1jqbB1 GLU 2060 HB2 -0.13 0.12 0.29 -0.04 2.09 2.33 1jqbB1 GLU 2060 HB3 -0.05 0.07 0.05 -0.04 1.99 2.03 1jqbB1 GLU 2060 HG2 0.03 0.07 -0.11 -0.04 2.34 2.29 1jqbB1 GLU 2060 HG3 -0.23 -0.12 -0.32 -0.04 2.34 1.63 1jqbB1 ALA 2061 H -0.08 0.43 0.19 -0.55 8.40 8.40 1jqbB1 ALA 2061 HA 0.00 0.15 0.73 -0.75 4.34 4.47 1jqbB1 ALA 2061 HB3 -0.08 0.01 -0.07 -0.04 1.41 1.24 1jqbB1 VAL 2062 H 0.06 0.54 0.43 -0.55 8.24 8.72 1jqbB1 VAL 2062 HA 0.07 0.18 0.94 -0.75 4.13 4.57 1jqbB1 VAL 2062 HB 0.04 0.12 0.07 -0.04 2.12 2.31 1jqbB1 VAL 2062 HG13 0.03 -0.06 -0.27 -0.04 0.97 0.63 1jqbB1 VAL 2062 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.92 1jqbB1 GLY 2063 H 0.07 0.62 0.31 -0.55 8.43 8.88 1jqbB1 GLY 2063 HA2 0.04 0.01 0.66 -0.51 4.01 4.21 1jqbB1 GLY 2063 HA3 0.05 0.11 0.34 -0.51 4.01 4.00 1jqbB1 GLU 2064 H -0.02 0.61 0.28 -0.55 8.60 8.92 1jqbB1 GLU 2064 HA 0.01 0.36 1.16 -0.75 4.29 5.07 1jqbB1 GLU 2064 HB2 0.01 -0.03 -0.01 -0.04 2.09 2.01 1jqbB1 GLU 2064 HB3 -0.01 -0.03 0.13 -0.04 1.99 2.04 1jqbB1 GLU 2064 HG2 0.01 0.15 -0.22 -0.04 2.34 2.23 1jqbB1 GLU 2064 HG3 0.02 0.14 -0.14 -0.04 2.34 2.31 1jqbB1 VAL 2065 H 0.02 0.65 0.21 -0.55 8.24 8.57 1jqbB1 VAL 2065 HA -0.05 0.10 0.54 -0.75 4.13 3.97 1jqbB1 VAL 2065 HB 0.04 0.07 0.07 -0.04 2.12 2.26 1jqbB1 VAL 2065 HG13 0.01 -0.02 -0.32 -0.04 0.97 0.59 1jqbB1 VAL 2065 HG23 0.01 0.00 -0.14 -0.04 0.95 0.79 1jqbB1 VAL 2066 H -0.04 0.54 0.41 -0.55 8.24 8.60 1jqbB1 VAL 2066 HA -0.00 0.15 1.03 -0.75 4.13 4.55 1jqbB1 VAL 2066 HB -0.01 -0.02 0.09 -0.04 2.12 2.14 1jqbB1 VAL 2066 HG13 0.10 0.04 -0.09 -0.04 0.97 0.98 1jqbB1 VAL 2066 HG23 -0.08 0.02 -0.19 -0.04 0.95 0.66 1jqbB1 GLU 2067 H -0.04 0.28 0.28 -0.55 8.60 8.57 1jqbB1 GLU 2067 HA -0.03 0.16 0.68 -0.75 4.29 4.35 1jqbB1 GLU 2067 HB2 -0.08 0.13 -0.17 -0.04 2.09 1.94 1jqbB1 GLU 2067 HB3 -0.08 -0.10 0.01 -0.04 1.99 1.78 1jqbB1 GLU 2067 HG2 -0.04 0.01 -0.22 -0.04 2.34 2.05 1jqbB1 GLU 2067 HG3 -0.04 0.07 0.06 -0.04 2.34 2.38 1jqbB1 VAL 2068 H -0.02 0.32 0.19 -0.55 8.24 8.19 1jqbB1 VAL 2068 HA -0.02 0.16 0.93 -0.75 4.13 4.44 1jqbB1 VAL 2068 HB 0.02 0.01 0.07 -0.04 2.12 2.18 1jqbB1 VAL 2068 HG13 0.04 -0.03 -0.42 -0.04 0.97 0.51 1jqbB1 VAL 2068 HG23 0.01 0.06 -0.06 -0.04 0.95 0.91 1jqbB1 GLY 2069 H -0.02 0.49 0.19 -0.55 8.43 8.55 1jqbB1 GLY 2069 HA2 -0.03 0.05 0.45 -0.51 4.01 3.97 1jqbB1 GLY 2069 HA3 -0.04 0.07 0.30 -0.51 4.01 3.82 1jqbB1 SER 2070 H -0.06 0.06 0.19 -0.55 8.46 8.10 1jqbB1 SER 2070 HA -0.05 0.14 0.37 -0.75 4.49 4.19 1jqbB1 SER 2070 HB2 -0.05 0.04 0.11 -0.04 3.95 4.00 1jqbB1 SER 2070 HB3 -0.04 0.01 0.17 -0.04 3.93 4.02 1jqbB1 GLU 2071 H -0.24 0.34 -0.13 -0.55 8.60 8.02 1jqbB1 GLU 2071 HA -0.16 0.22 0.79 -0.75 4.29 4.38 1jqbB1 GLU 2071 HB2 -1.26 -0.03 -0.15 -0.04 2.09 0.61 1jqbB1 GLU 2071 HB3 -0.60 -0.02 0.11 -0.04 1.99 1.43 1jqbB1 GLU 2071 HG2 -0.34 -0.11 -0.04 -0.04 2.34 1.81 1jqbB1 GLU 2071 HG3 -0.47 -0.04 -0.03 -0.04 2.34 1.75 1jqbB1 VAL 2072 H -0.09 0.53 -0.18 -0.55 8.24 7.95 1jqbB1 VAL 2072 HA 0.05 -0.12 0.62 -0.75 4.13 3.93 1jqbB1 VAL 2072 HB 0.02 0.23 0.11 -0.04 2.12 2.43 1jqbB1 VAL 2072 HG13 0.13 -0.04 -0.12 -0.04 0.97 0.90 1jqbB1 VAL 2072 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 1jqbB1 LYS 2073 H 0.06 -0.03 0.24 -0.55 8.42 8.14 1jqbB1 LYS 2073 HA -0.00 0.33 0.99 -0.75 4.32 4.89 1jqbB1 LYS 2073 HB2 0.02 -0.06 0.07 -0.04 1.87 1.85 1jqbB1 LYS 2073 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 1jqbB1 LYS 2073 HG2 -0.01 0.08 -0.18 -0.04 1.46 1.31 1jqbB1 LYS 2073 HG3 0.02 0.16 -0.15 -0.04 1.46 1.44 1jqbB1 LYS 2073 HD2 0.03 -0.04 0.01 -0.04 1.69 1.64 1jqbB1 LYS 2073 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1jqbB1 LYS 2073 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 1jqbB1 LYS 2073 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.93 1jqbB1 ASP 2074 H 0.06 -0.08 0.12 -0.55 8.40 7.96 1jqbB1 ASP 2074 HA -0.16 0.30 0.96 -0.75 4.63 4.98 1jqbB1 ASP 2074 HB2 -0.07 -0.05 0.07 -0.04 2.71 2.63 1jqbB1 ASP 2074 HB3 -0.44 0.04 0.11 -0.04 2.70 2.38 1jqbB1 PHE 2075 H 0.13 0.06 -0.14 -0.55 8.34 7.83 1jqbB1 PHE 2075 HA 0.00 0.24 0.82 -0.75 4.62 4.93 1jqbB1 PHE 2075 HB2 0.01 -0.10 -0.17 -0.04 3.15 2.85 1jqbB1 PHE 2075 HB3 0.01 0.02 -0.10 -0.04 3.06 2.95 1jqbB1 PHE 2075 HD2 0.01 -0.12 -0.26 -0.04 7.28 6.88 1jqbB1 PHE 2075 HE2 0.01 0.01 -0.17 -0.04 7.38 7.19 1jqbB1 PHE 2075 HZ 0.01 0.12 -0.31 -0.04 7.32 7.10 1jqbB1 LYS 2076 H 0.15 0.24 0.09 -0.55 8.42 8.34 1jqbB1 LYS 2076 HA 0.05 0.13 0.53 -0.75 4.32 4.28 1jqbB1 LYS 2076 HB2 0.01 0.07 0.01 -0.04 1.87 1.92 1jqbB1 LYS 2076 HB3 0.02 0.08 -0.32 -0.04 1.79 1.52 1jqbB1 LYS 2076 HG2 0.02 -0.13 -0.13 -0.04 1.46 1.17 1jqbB1 LYS 2076 HG3 0.02 0.18 -0.28 -0.04 1.46 1.33 1jqbB1 LYS 2076 HD2 -0.00 0.02 -0.10 -0.04 1.69 1.57 1jqbB1 LYS 2076 HD3 -0.02 0.01 -0.17 -0.04 1.68 1.46 1jqbB1 LYS 2076 HE2 -0.00 0.04 -0.09 -0.04 2.99 2.90 1jqbB1 LYS 2076 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.85 1jqbB1 PRO 2077 HA 0.01 0.11 0.07 -0.51 4.44 4.12 1jqbB1 PRO 2077 HB2 0.00 0.00 0.01 -0.04 2.28 2.25 1jqbB1 PRO 2077 HB3 -0.00 0.14 -0.02 -0.04 2.02 2.09 1jqbB1 PRO 2077 HG2 -0.01 0.06 -0.01 -0.04 2.03 2.04 1jqbB1 PRO 2077 HG3 -0.01 -0.09 -0.40 -0.04 2.03 1.50 1jqbB1 PRO 2077 HD2 0.01 0.14 0.11 -0.04 3.68 3.90 1jqbB1 PRO 2077 HD3 0.01 0.10 0.07 -0.04 3.65 3.80 1jqbB1 GLY 2078 H 0.02 0.76 0.29 -0.55 8.43 8.95 1jqbB1 GLY 2078 HA2 0.02 -0.02 0.38 -0.51 4.01 3.87 1jqbB1 GLY 2078 HA3 0.02 0.13 0.75 -0.51 4.01 4.40 1jqbB1 ASP 2079 H 0.05 0.43 -0.20 -0.55 8.40 8.14 1jqbB1 ASP 2079 HA 0.06 0.06 0.47 -0.75 4.63 4.46 1jqbB1 ASP 2079 HB2 0.16 -0.01 0.12 -0.04 2.71 2.94 1jqbB1 ASP 2079 HB3 0.21 0.02 -0.05 -0.04 2.70 2.84 1jqbB1 ARG 2080 H 0.06 0.16 0.27 -0.55 8.46 8.40 1jqbB1 ARG 2080 HA 0.04 0.28 0.99 -0.75 4.34 4.90 1jqbB1 ARG 2080 HB2 0.04 0.02 0.20 -0.04 1.90 2.12 1jqbB1 ARG 2080 HB3 0.03 0.01 0.09 -0.04 1.80 1.89 1jqbB1 ARG 2080 HG2 0.03 0.10 -0.08 -0.04 1.67 1.68 1jqbB1 ARG 2080 HG3 0.03 -0.01 0.09 -0.04 1.67 1.74 1jqbB1 ARG 2080 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 1jqbB1 ARG 2080 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 1jqbB1 VAL 2081 H 0.04 0.81 0.38 -0.55 8.24 8.92 1jqbB1 VAL 2081 HA 0.08 0.15 1.22 -0.75 4.13 4.83 1jqbB1 VAL 2081 HB -0.02 0.08 -0.10 -0.04 2.12 2.04 1jqbB1 VAL 2081 HG13 0.06 -0.03 -0.49 -0.04 0.97 0.47 1jqbB1 VAL 2081 HG23 0.00 -0.01 -0.27 -0.04 0.95 0.63 1jqbB1 ILE 2082 H 0.05 0.90 0.29 -0.55 8.25 8.95 1jqbB1 ILE 2082 HA 0.05 0.04 0.77 -0.75 4.18 4.28 1jqbB1 ILE 2082 HB 0.04 0.01 0.05 -0.04 1.89 1.96 1jqbB1 ILE 2082 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.39 1jqbB1 ILE 2082 HG13 0.04 -0.07 -0.20 -0.04 1.21 0.94 1jqbB1 ILE 2082 HG23 0.03 0.00 -0.17 -0.04 0.93 0.75 1jqbB1 ILE 2082 HD13 0.02 0.02 -0.06 -0.04 0.88 0.83 1jqbB1 VAL 2083 H 0.06 0.37 0.22 -0.55 8.24 8.35 1jqbB1 VAL 2083 HA 0.09 0.27 1.01 -0.75 4.13 4.75 1jqbB1 VAL 2083 HB 0.05 0.02 0.10 -0.04 2.12 2.25 1jqbB1 VAL 2083 HG13 0.29 0.05 -0.18 -0.04 0.97 1.10 1jqbB1 VAL 2083 HG23 0.24 -0.02 -0.29 -0.04 0.95 0.84 1jqbB1 PRO 2084 HA 0.07 0.01 0.52 -0.51 4.44 4.53 1jqbB1 PRO 2084 HB2 0.08 -0.02 0.15 -0.04 2.28 2.45 1jqbB1 PRO 2084 HB3 0.07 0.01 0.06 -0.04 2.02 2.11 1jqbB1 PRO 2084 HG2 0.12 0.07 0.10 -0.04 2.03 2.29 1jqbB1 PRO 2084 HG3 0.11 -0.04 -0.05 -0.04 2.03 2.01 1jqbB1 PRO 2084 HD2 0.10 0.28 0.31 -0.04 3.68 4.32 1jqbB1 PRO 2084 HD3 0.07 0.07 -0.01 -0.04 3.65 3.74 1jqbB1 CYS 2085 H 0.09 0.57 0.40 -0.55 8.50 9.01 1jqbB1 CYS 2085 HA 0.32 0.11 0.47 -0.75 4.58 4.72 1jqbB1 CYS 2085 HB2 0.23 -0.11 0.15 -0.04 2.97 3.19 1jqbB1 CYS 2085 HB3 0.21 0.01 0.18 -0.04 2.97 3.33 1jqbB1 THR 2086 H 0.08 0.08 -0.26 -0.55 8.28 7.63 1jqbB1 THR 2086 HA 0.10 0.14 0.72 -0.75 4.39 4.60 1jqbB1 THR 2086 HB 0.01 -0.08 -0.15 -0.04 4.32 4.07 1jqbB1 THR 2086 HG23 -0.04 -0.03 -0.33 -0.04 1.22 0.79 1jqbB1 THR 2087 H -0.07 0.42 0.16 -0.55 8.28 8.25 1jqbB1 THR 2087 HA 0.08 0.06 0.88 -0.75 4.39 4.65 1jqbB1 THR 2087 HB -0.00 0.02 0.12 -0.04 4.32 4.41 1jqbB1 THR 2087 HG23 0.04 0.02 -0.16 -0.04 1.22 1.08 1jqbB1 PRO 2088 HA -0.17 0.21 0.51 -0.51 4.44 4.48 1jqbB1 PRO 2088 HB2 -0.65 0.05 -0.08 -0.04 2.28 1.56 1jqbB1 PRO 2088 HB3 -0.32 0.07 -0.01 -0.04 2.02 1.72 1jqbB1 PRO 2088 HG2 -1.35 -0.02 -0.18 -0.04 2.03 0.44 1jqbB1 PRO 2088 HG3 -0.62 -0.07 -0.19 -0.04 2.03 1.11 1jqbB1 PRO 2088 HD2 0.12 0.08 -0.01 -0.04 3.68 3.82 1jqbB1 PRO 2088 HD3 -0.07 0.07 -0.36 -0.04 3.65 3.25 1jqbB1 ASP 2089 H -0.21 0.22 0.04 -0.55 8.40 7.90 1jqbB1 ASP 2089 HA -0.05 0.06 0.58 -0.75 4.63 4.46 1jqbB1 ASP 2089 HB2 -0.10 -0.02 0.01 -0.04 2.71 2.56 1jqbB1 ASP 2089 HB3 -0.05 -0.03 -0.03 -0.04 2.70 2.55 1jqbB1 TRP 2090 H 0.15 0.18 0.06 -0.55 7.97 7.82 1jqbB1 TRP 2090 HA 0.00 0.12 0.47 -0.75 4.62 4.46 1jqbB1 TRP 2090 HB2 -0.02 -0.03 0.07 -0.04 3.23 3.22 1jqbB1 TRP 2090 HB3 -0.01 0.02 0.05 -0.04 3.23 3.25 1jqbB1 TRP 2090 HD1 0.00 0.01 -0.01 -0.04 7.22 7.18 1jqbB1 TRP 2090 HE1 0.01 0.05 -0.09 -0.04 10.20 10.12 1jqbB1 TRP 2090 HE3 0.00 -0.01 0.03 -0.04 7.59 7.57 1jqbB1 TRP 2090 HZ2 -0.00 0.04 -0.07 -0.04 7.44 7.37 1jqbB1 TRP 2090 HZ3 -0.01 0.02 -0.01 -0.04 7.13 7.10 1jqbB1 TRP 2090 HH2 -0.01 0.02 -0.01 -0.04 7.19 7.15 1jqbB1 ARG 2091 H 0.06 0.06 -0.29 -0.55 8.46 7.74 1jqbB1 ARG 2091 HA 0.07 0.18 0.72 -0.75 4.34 4.56 1jqbB1 ARG 2091 HB2 0.00 -0.03 0.15 -0.04 1.90 1.99 1jqbB1 ARG 2091 HB3 0.01 0.04 0.07 -0.04 1.80 1.87 1jqbB1 ARG 2091 HG2 0.04 0.08 -0.06 -0.04 1.67 1.68 1jqbB1 ARG 2091 HG3 0.05 -0.10 -0.08 -0.04 1.67 1.51 1jqbB1 ARG 2091 HD2 -0.07 0.02 -0.02 -0.04 3.22 3.11 1jqbB1 ARG 2091 HD3 -0.08 -0.04 0.01 -0.04 3.22 3.07 1jqbB1 SER 2092 H 0.03 0.45 0.05 -0.55 8.46 8.45 1jqbB1 SER 2092 HA -0.00 0.18 0.57 -0.75 4.49 4.48 1jqbB1 SER 2092 HB2 -0.02 -0.13 0.15 -0.04 3.95 3.91 1jqbB1 SER 2092 HB3 -0.04 0.21 -0.27 -0.04 3.93 3.79 1jqbB1 LEU 2093 H 0.01 0.22 0.16 -0.55 8.37 8.22 1jqbB1 LEU 2093 HA 0.03 0.15 0.53 -0.75 4.35 4.31 1jqbB1 LEU 2093 HB2 0.02 0.00 0.09 -0.04 1.64 1.71 1jqbB1 LEU 2093 HB3 0.03 0.09 0.06 -0.04 1.64 1.77 1jqbB1 LEU 2093 HG 0.01 -0.03 0.07 -0.04 1.64 1.65 1jqbB1 LEU 2093 HD13 0.01 0.03 0.01 -0.04 0.93 0.94 1jqbB1 LEU 2093 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 1jqbB1 GLU 2094 H 0.02 0.03 -0.10 -0.55 8.60 8.00 1jqbB1 GLU 2094 HA 0.09 0.16 0.35 -0.75 4.29 4.14 1jqbB1 GLU 2094 HB2 0.02 -0.15 -0.07 -0.04 2.09 1.85 1jqbB1 GLU 2094 HB3 0.11 0.19 -0.22 -0.04 1.99 2.02 1jqbB1 GLU 2094 HG2 0.07 0.39 -0.03 -0.04 2.34 2.73 1jqbB1 GLU 2094 HG3 0.05 0.04 -0.01 -0.04 2.34 2.38 1jqbB1 VAL 2095 H 0.00 0.06 -0.45 -0.55 8.24 7.30 1jqbB1 VAL 2095 HA 0.00 -0.02 0.22 -0.75 4.13 3.58 1jqbB1 VAL 2095 HB 0.04 0.09 0.11 -0.04 2.12 2.31 1jqbB1 VAL 2095 HG13 0.27 0.04 -0.10 -0.04 0.97 1.14 1jqbB1 VAL 2095 HG23 -0.27 -0.04 -0.02 -0.04 0.95 0.58 1jqbB1 GLN 2096 H 0.05 0.28 -0.12 -0.55 8.47 8.13 1jqbB1 GLN 2096 HA 0.06 0.06 0.43 -0.75 4.36 4.16 1jqbB1 GLN 2096 HB2 0.04 0.03 0.17 -0.04 2.15 2.35 1jqbB1 GLN 2096 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 1jqbB1 GLN 2096 HG2 0.05 0.01 0.04 -0.04 2.40 2.47 1jqbB1 GLN 2096 HG3 0.05 0.11 0.08 -0.04 2.39 2.59 1jqbB1 GLN 2096 HE21 0.03 -0.01 -0.05 -0.04 6.97 6.90 1jqbB1 GLN 2096 HE22 0.03 -0.03 -0.10 -0.04 7.69 7.56 1jqbB1 ALA 2097 H 0.07 0.24 -0.58 -0.55 8.40 7.59 1jqbB1 ALA 2097 HA 0.07 0.11 0.56 -0.75 4.34 4.33 1jqbB1 ALA 2097 HB3 0.13 -0.03 0.09 -0.04 1.41 1.56 1jqbB1 GLY 2098 H 0.04 0.33 -0.48 -0.55 8.43 7.77 1jqbB1 GLY 2098 HA2 -0.09 0.02 0.26 -0.51 4.01 3.69 1jqbB1 GLY 2098 HA3 -0.21 0.17 0.69 -0.51 4.01 4.15 1jqbB1 PHE 2099 H 0.12 0.64 -0.05 -0.55 8.34 8.50 1jqbB1 PHE 2099 HA 0.03 0.21 0.95 -0.75 4.62 5.06 1jqbB1 PHE 2099 HB2 0.09 0.02 0.01 -0.04 3.15 3.22 1jqbB1 PHE 2099 HB3 0.19 -0.15 0.02 -0.04 3.06 3.08 1jqbB1 PHE 2099 HD2 0.10 -0.04 -0.14 -0.04 7.28 7.16 1jqbB1 PHE 2099 HE2 0.07 0.03 -0.03 -0.04 7.38 7.42 1jqbB1 PHE 2099 HZ 0.06 0.02 -0.02 -0.04 7.32 7.34 1jqbB1 GLN 2100 H -0.06 0.31 -0.07 -0.55 8.47 8.10 1jqbB1 GLN 2100 HA -0.32 0.02 0.25 -0.75 4.36 3.56 1jqbB1 GLN 2100 HB2 -0.67 0.02 -0.09 -0.04 2.15 1.37 1jqbB1 GLN 2100 HB3 -0.41 0.06 0.03 -0.04 2.02 1.66 1jqbB1 GLN 2100 HG2 0.02 0.11 0.04 -0.04 2.40 2.53 1jqbB1 GLN 2100 HG3 -0.10 -0.19 0.05 -0.04 2.39 2.11 1jqbB1 GLN 2100 HE21 0.22 0.32 0.09 -0.04 6.97 7.57 1jqbB1 GLN 2100 HE22 0.25 0.03 0.03 -0.04 7.69 7.95 1jqbB1 GLN 2101 H -0.12 0.15 -0.28 -0.55 8.47 7.67 1jqbB1 GLN 2101 HA -0.19 0.07 0.27 -0.75 4.36 3.75 1jqbB1 GLN 2101 HB2 -0.52 0.00 -0.05 -0.04 2.15 1.54 1jqbB1 GLN 2101 HB3 -0.36 -0.03 -0.03 -0.04 2.02 1.57 1jqbB1 GLN 2101 HG2 -0.15 0.34 -0.40 -0.04 2.40 2.15 1jqbB1 GLN 2101 HG3 -0.14 -0.12 -0.11 -0.04 2.39 1.98 1jqbB1 GLN 2101 HE21 -0.03 0.00 -0.03 -0.04 6.97 6.87 1jqbB1 GLN 2101 HE22 -0.28 0.28 -0.16 -0.04 7.69 7.49 1jqbB1 HIS 2102 H -0.09 0.39 -0.55 -0.55 8.41 7.61 1jqbB1 HIS 2102 HA 0.02 0.17 0.92 -0.75 4.63 4.98 1jqbB1 HIS 2102 HB2 0.02 0.08 0.01 -0.04 3.26 3.33 1jqbB1 HIS 2102 HB3 -0.01 -0.04 -0.02 -0.04 3.20 3.09 1jqbB1 HIS 2102 HD2 0.02 0.07 -0.05 -0.04 6.97 6.96 1jqbB1 HIS 2102 HE1 0.02 0.03 0.01 -0.04 7.75 7.76 1jqbB1 SER 2103 H -0.09 0.43 -0.32 -0.55 8.46 7.93 1jqbB1 SER 2103 HA -0.03 -0.20 0.38 -0.75 4.49 3.88 1jqbB1 SER 2103 HB2 -0.24 0.04 0.08 -0.04 3.95 3.78 1jqbB1 SER 2103 HB3 -0.18 -0.06 0.08 -0.04 3.93 3.73 1jqbB1 ASN 2104 H -0.02 -0.06 0.23 -0.55 8.53 8.14 1jqbB1 ASN 2104 HA -0.03 -0.06 0.36 -0.75 4.76 4.27 1jqbB1 ASN 2104 HB2 -0.05 0.30 0.01 -0.04 2.88 3.09 1jqbB1 ASN 2104 HB3 -0.07 0.01 0.23 -0.04 2.79 2.92 1jqbB1 ASN 2104 HD21 -0.04 0.01 -0.05 -0.04 7.03 6.91 1jqbB1 ASN 2104 HD22 -0.05 0.07 -0.09 -0.04 7.74 7.62 1jqbB1 GLY 2105 H 0.02 0.39 -0.22 -0.55 8.43 8.08 1jqbB1 GLY 2105 HA2 -0.00 -0.06 0.29 -0.51 4.01 3.72 1jqbB1 GLY 2105 HA3 -0.01 0.29 0.77 -0.51 4.01 4.54 1jqbB1 MET 2106 H 0.01 0.14 0.11 -0.55 8.47 8.18 1jqbB1 MET 2106 HA 0.08 -0.03 0.44 -0.75 4.52 4.26 1jqbB1 MET 2106 HB2 -0.04 -0.01 0.14 -0.04 2.15 2.19 1jqbB1 MET 2106 HB3 0.03 0.05 0.12 -0.04 2.03 2.19 1jqbB1 MET 2106 HG2 0.03 0.04 -0.14 -0.04 2.63 2.52 1jqbB1 MET 2106 HG3 -0.18 -0.03 0.04 -0.04 2.56 2.34 1jqbB1 MET 2106 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.04 1jqbB1 LEU 2107 H 0.89 0.07 0.18 -0.55 8.37 8.96 1jqbB1 LEU 2107 HA 0.18 0.03 0.35 -0.75 4.35 4.15 1jqbB1 LEU 2107 HB2 0.25 0.19 -0.19 -0.04 1.64 1.84 1jqbB1 LEU 2107 HB3 0.37 0.02 0.21 -0.04 1.64 2.20 1jqbB1 LEU 2107 HG 0.20 -0.06 0.03 -0.04 1.64 1.77 1jqbB1 LEU 2107 HD13 0.13 -0.02 -0.13 -0.04 0.93 0.87 1jqbB1 LEU 2107 HD23 0.18 0.01 -0.03 -0.04 0.89 1.01 1jqbB1 ALA 2108 H 0.15 0.44 -0.55 -0.55 8.40 7.89 1jqbB1 ALA 2108 HA 0.33 0.14 0.24 -0.75 4.34 4.29 1jqbB1 ALA 2108 HB3 0.04 0.01 -0.29 -0.04 1.41 1.13 1jqbB1 GLY 2109 H 0.03 0.47 -0.32 -0.55 8.43 8.07 1jqbB1 GLY 2109 HA2 -0.07 -0.03 0.29 -0.51 4.01 3.70 1jqbB1 GLY 2109 HA3 -0.08 -0.03 0.18 -0.51 4.01 3.57 1jqbB1 TRP 2110 H 0.20 0.39 -0.44 -0.55 7.97 7.57 1jqbB1 TRP 2110 HA -0.18 0.04 0.68 -0.75 4.62 4.41 1jqbB1 TRP 2110 HB2 -0.11 -0.10 -0.01 -0.04 3.23 2.96 1jqbB1 TRP 2110 HB3 -0.08 0.20 0.16 -0.04 3.23 3.47 1jqbB1 TRP 2110 HD1 -0.21 0.17 -0.06 -0.04 7.22 7.08 1jqbB1 TRP 2110 HE1 -0.72 -0.06 -0.10 -0.04 10.20 9.28 1jqbB1 TRP 2110 HE3 0.00 0.06 0.00 -0.04 7.59 7.62 1jqbB1 TRP 2110 HZ2 -0.18 -0.10 -0.12 -0.04 7.44 7.00 1jqbB1 TRP 2110 HZ3 0.06 0.01 -0.04 -0.04 7.13 7.11 1jqbB1 TRP 2110 HH2 -0.11 -0.03 -0.06 -0.04 7.19 6.94 1jqbB1 LYS 2111 H -0.38 0.12 0.15 -0.55 8.42 7.76 1jqbB1 LYS 2111 HA -1.49 0.21 0.81 -0.75 4.32 3.10 1jqbB1 LYS 2111 HB2 -0.62 -0.02 0.09 -0.04 1.87 1.28 1jqbB1 LYS 2111 HB3 -0.66 -0.09 -0.08 -0.04 1.79 0.92 1jqbB1 LYS 2111 HG2 -0.11 0.11 -0.21 -0.04 1.46 1.21 1jqbB1 LYS 2111 HG3 -0.20 0.12 -0.23 -0.04 1.46 1.11 1jqbB1 LYS 2111 HD2 -0.14 -0.05 -0.00 -0.04 1.69 1.45 1jqbB1 LYS 2111 HD3 0.10 -0.08 -0.06 -0.04 1.68 1.61 1jqbB1 LYS 2111 HE2 -0.03 0.23 0.01 -0.04 2.99 3.16 1jqbB1 LYS 2111 HE3 0.03 -0.16 -0.05 -0.04 2.99 2.77 1jqbB1 PHE 2112 H -0.58 0.12 0.13 -0.55 8.34 7.46 1jqbB1 PHE 2112 HA -0.28 0.15 0.28 -0.75 4.62 4.01 1jqbB1 PHE 2112 HB2 -0.04 -0.01 0.22 -0.04 3.15 3.28 1jqbB1 PHE 2112 HB3 -0.15 0.10 0.16 -0.04 3.06 3.13 1jqbB1 PHE 2112 HD2 -0.09 0.18 0.10 -0.04 7.28 7.43 1jqbB1 PHE 2112 HE2 0.03 0.15 -0.07 -0.04 7.38 7.45 1jqbB1 PHE 2112 HZ 0.11 -0.05 -0.12 -0.04 7.32 7.22 1jqbB1 SER 2113 H -0.14 0.66 0.17 -0.55 8.46 8.61 1jqbB1 SER 2113 HA -0.17 0.03 0.31 -0.75 4.49 3.91 1jqbB1 SER 2113 HB2 -0.08 -0.11 0.14 -0.04 3.95 3.86 1jqbB1 SER 2113 HB3 -0.10 -0.00 -0.17 -0.04 3.93 3.62 1jqbB1 ASN 2114 H -0.54 -0.07 0.09 -0.55 8.53 7.47 1jqbB1 ASN 2114 HA -0.53 0.11 0.71 -0.75 4.76 4.31 1jqbB1 ASN 2114 HB2 -2.18 -0.01 -0.37 -0.04 2.88 0.28 1jqbB1 ASN 2114 HB3 -1.29 0.09 -0.05 -0.04 2.79 1.51 1jqbB1 ASN 2114 HD21 0.13 -0.09 -0.08 -0.04 7.03 6.95 1jqbB1 ASN 2114 HD22 -0.51 0.23 0.02 -0.04 7.74 7.43 1jqbB1 PHE 2115 H -0.62 0.08 0.29 -0.55 8.34 7.53 1jqbB1 PHE 2115 HA -0.13 0.07 0.37 -0.75 4.62 4.18 1jqbB1 PHE 2115 HB2 -0.11 -0.06 0.19 -0.04 3.15 3.14 1jqbB1 PHE 2115 HB3 -0.14 0.19 -0.00 -0.04 3.06 3.06 1jqbB1 PHE 2115 HD2 -0.15 -0.01 -0.19 -0.04 7.28 6.89 1jqbB1 PHE 2115 HE2 -0.13 -0.02 -0.09 -0.04 7.38 7.11 1jqbB1 PHE 2115 HZ -0.13 0.20 -0.09 -0.04 7.32 7.26 1jqbB1 LYS 2116 H -0.30 0.01 0.25 -0.55 8.42 7.82 1jqbB1 LYS 2116 HA -0.03 0.10 0.66 -0.75 4.32 4.29 1jqbB1 LYS 2116 HB2 -0.15 0.09 -0.16 -0.04 1.87 1.61 1jqbB1 LYS 2116 HB3 -0.40 0.01 -0.27 -0.04 1.79 1.09 1jqbB1 LYS 2116 HG2 0.00 0.25 -0.13 -0.04 1.46 1.54 1jqbB1 LYS 2116 HG3 -0.06 -0.06 0.06 -0.04 1.46 1.37 1jqbB1 LYS 2116 HD2 -0.14 -0.01 -0.06 -0.04 1.69 1.44 1jqbB1 LYS 2116 HD3 -0.39 -0.05 -0.10 -0.04 1.68 1.10 1jqbB1 LYS 2116 HE2 0.20 0.24 0.02 -0.04 2.99 3.41 1jqbB1 LYS 2116 HE3 -0.06 -0.08 -0.06 -0.04 2.99 2.75 1jqbB1 ASP 2117 H 0.00 0.12 0.15 -0.55 8.40 8.13 1jqbB1 ASP 2117 HA -0.02 0.00 0.51 -0.75 4.63 4.37 1jqbB1 ASP 2117 HB2 0.08 -0.02 0.16 -0.04 2.71 2.89 1jqbB1 ASP 2117 HB3 0.08 0.11 0.06 -0.04 2.70 2.91 1jqbB1 GLY 2118 H -0.04 0.55 0.19 -0.55 8.43 8.58 1jqbB1 GLY 2118 HA2 -0.05 0.03 0.49 -0.51 4.01 3.98 1jqbB1 GLY 2118 HA3 -0.20 0.08 0.05 -0.51 4.01 3.43 1jqbB1 VAL 2119 H -0.58 0.26 -0.13 -0.55 8.24 7.25 1jqbB1 VAL 2119 HA -0.40 0.22 0.50 -0.75 4.13 3.70 1jqbB1 VAL 2119 HB -0.62 0.01 -0.05 -0.04 2.12 1.41 1jqbB1 VAL 2119 HG13 -1.72 0.04 -0.24 -0.04 0.97 -0.99 1jqbB1 VAL 2119 HG23 -0.45 -0.05 -0.40 -0.04 0.95 0.01 1jqbB1 PHE 2120 H -0.15 0.57 -0.19 -0.55 8.34 8.01 1jqbB1 PHE 2120 HA 0.08 0.07 0.57 -0.75 4.62 4.58 1jqbB1 PHE 2120 HB2 -0.03 0.18 0.15 -0.04 3.15 3.41 1jqbB1 PHE 2120 HB3 -0.07 -0.16 0.18 -0.04 3.06 2.97 1jqbB1 PHE 2120 HD2 -0.02 0.08 -0.20 -0.04 7.28 7.11 1jqbB1 PHE 2120 HE2 -0.07 -0.03 -0.10 -0.04 7.38 7.13 1jqbB1 PHE 2120 HZ -0.11 -0.05 -0.23 -0.04 7.32 6.89 1jqbB1 GLY 2121 H 0.31 0.64 -0.45 -0.55 8.43 8.38 1jqbB1 GLY 2121 HA2 0.42 0.08 0.82 -0.51 4.01 4.82 1jqbB1 GLY 2121 HA3 0.26 0.12 0.21 -0.51 4.01 4.09 1jqbB1 GLU 2122 H 0.18 0.45 0.27 -0.55 8.60 8.96 1jqbB1 GLU 2122 HA -0.39 -0.00 0.46 -0.75 4.29 3.60 1jqbB1 GLU 2122 HB2 -0.10 0.01 0.15 -0.04 2.09 2.10 1jqbB1 GLU 2122 HB3 -0.61 -0.00 0.11 -0.04 1.99 1.45 1jqbB1 GLU 2122 HG2 -0.39 -0.04 0.11 -0.04 2.34 1.98 1jqbB1 GLU 2122 HG3 0.09 0.16 0.25 -0.04 2.34 2.80 1jqbB1 TYR 2123 H 0.13 0.16 -0.21 -0.55 8.29 7.81 1jqbB1 TYR 2123 HA -0.09 0.31 0.88 -0.75 4.56 4.92 1jqbB1 TYR 2123 HB2 0.03 -0.05 -0.05 -0.04 3.06 2.95 1jqbB1 TYR 2123 HB3 -0.04 -0.01 -0.03 -0.04 2.98 2.87 1jqbB1 TYR 2123 HD2 -0.04 -0.02 -0.15 -0.04 7.15 6.89 1jqbB1 TYR 2123 HE2 -0.04 -0.02 -0.04 -0.04 6.85 6.71 1jqbB1 PHE 2124 H -0.22 0.65 0.36 -0.55 8.34 8.58 1jqbB1 PHE 2124 HA 0.16 0.12 0.59 -0.75 4.62 4.74 1jqbB1 PHE 2124 HB2 0.13 0.06 -0.05 -0.04 3.15 3.25 1jqbB1 PHE 2124 HB3 0.05 0.12 -0.16 -0.04 3.06 3.03 1jqbB1 PHE 2124 HD2 0.11 0.11 -0.41 -0.04 7.28 7.05 1jqbB1 PHE 2124 HE2 0.01 -0.02 -0.28 -0.04 7.38 7.05 1jqbB1 PHE 2124 HZ -0.06 -0.04 -0.35 -0.04 7.32 6.84 1jqbB1 HIS 2125 H 0.49 0.21 0.10 -0.55 8.41 8.67 1jqbB1 HIS 2125 HA 0.15 0.16 0.81 -0.75 4.63 4.99 1jqbB1 HIS 2125 HB2 0.12 0.01 -0.04 -0.04 3.26 3.32 1jqbB1 HIS 2125 HB3 0.16 0.02 0.09 -0.04 3.20 3.43 1jqbB1 HIS 2125 HD2 0.05 0.24 -0.19 -0.04 6.97 7.02 1jqbB1 HIS 2125 HE1 0.05 -0.10 -0.19 -0.04 7.75 7.47 1jqbB1 VAL 2126 H -0.22 0.61 0.27 -0.55 8.24 8.35 1jqbB1 VAL 2126 HA 0.21 0.22 0.91 -0.75 4.13 4.71 1jqbB1 VAL 2126 HB 0.02 -0.08 0.05 -0.04 2.12 2.07 1jqbB1 VAL 2126 HG13 0.08 0.03 -0.29 -0.04 0.97 0.75 1jqbB1 VAL 2126 HG23 0.45 0.02 -0.28 -0.04 0.95 1.09 1jqbB1 ASN 2127 H 0.09 0.25 0.03 -0.55 8.53 8.35 1jqbB1 ASN 2127 HA 0.13 -0.08 0.53 -0.75 4.76 4.59 1jqbB1 ASN 2127 HB2 0.12 -0.06 -0.03 -0.04 2.88 2.86 1jqbB1 ASN 2127 HB3 0.20 0.01 0.03 -0.04 2.79 2.98 1jqbB1 ASN 2127 HD21 -0.01 0.43 -0.28 -0.04 7.03 7.14 1jqbB1 ASN 2127 HD22 0.05 -0.17 -0.26 -0.04 7.74 7.32 1jqbB1 ASP 2128 H 0.12 -0.01 -0.01 -0.55 8.40 7.95 1jqbB1 ASP 2128 HA 0.17 0.16 0.42 -0.75 4.63 4.62 1jqbB1 ASP 2128 HB2 0.13 -0.04 -0.06 -0.04 2.71 2.71 1jqbB1 ASP 2128 HB3 0.21 0.19 0.09 -0.04 2.70 3.14 1jqbB1 ALA 2129 H 0.08 0.49 0.20 -0.55 8.40 8.62 1jqbB1 ALA 2129 HA -0.06 0.13 0.20 -0.75 4.34 3.86 1jqbB1 ALA 2129 HB3 -0.02 -0.00 -0.10 -0.04 1.41 1.25 1jqbB1 ASP 2130 H 0.16 0.11 -0.08 -0.55 8.40 8.04 1jqbB1 ASP 2130 HA 0.42 0.10 0.39 -0.75 4.63 4.78 1jqbB1 ASP 2130 HB2 0.14 0.01 0.10 -0.04 2.71 2.92 1jqbB1 ASP 2130 HB3 0.11 0.10 0.06 -0.04 2.70 2.92 1jqbB1 MET 2131 H 0.09 0.20 -0.37 -0.55 8.47 7.84 1jqbB1 MET 2131 HA -0.12 0.19 0.92 -0.75 4.52 4.75 1jqbB1 MET 2131 HB2 0.13 0.10 0.09 -0.04 2.15 2.43 1jqbB1 MET 2131 HB3 -0.62 -0.03 0.11 -0.04 2.03 1.45 1jqbB1 MET 2131 HG2 -0.02 -0.09 -0.10 -0.04 2.63 2.38 1jqbB1 MET 2131 HG3 -0.04 -0.04 0.01 -0.04 2.56 2.45 1jqbB1 MET 2131 HE3 -0.09 -0.02 -0.16 -0.04 2.10 1.80 1jqbB1 ASN 2132 H 0.06 0.35 0.01 -0.55 8.53 8.41 1jqbB1 ASN 2132 HA 0.14 -0.05 1.15 -0.75 4.76 5.25 1jqbB1 ASN 2132 HB2 0.11 0.23 0.05 -0.04 2.88 3.23 1jqbB1 ASN 2132 HB3 0.12 -0.01 0.20 -0.04 2.79 3.06 1jqbB1 ASN 2132 HD21 0.23 0.33 -0.17 -0.04 7.03 7.38 1jqbB1 ASN 2132 HD22 0.16 0.41 -0.02 -0.04 7.74 8.25 1jqbB1 LEU 2133 H -0.06 0.26 -0.02 -0.55 8.37 8.00 1jqbB1 LEU 2133 HA -0.07 0.32 0.99 -0.75 4.35 4.84 1jqbB1 LEU 2133 HB2 -1.21 0.07 -0.03 -0.04 1.64 0.42 1jqbB1 LEU 2133 HB3 -0.62 -0.04 -0.08 -0.04 1.64 0.86 1jqbB1 LEU 2133 HG -0.19 -0.05 -0.34 -0.04 1.64 1.02 1jqbB1 LEU 2133 HD13 -0.42 -0.04 -0.18 -0.04 0.93 0.26 1jqbB1 LEU 2133 HD23 -0.02 0.04 -0.13 -0.04 0.89 0.74 1jqbB1 ALA 2134 H 0.00 0.45 0.22 -0.55 8.40 8.52 1jqbB1 ALA 2134 HA 0.25 0.11 0.73 -0.75 4.34 4.68 1jqbB1 ALA 2134 HB3 0.08 0.03 -0.07 -0.04 1.41 1.40 1jqbB1 ILE 2135 H 0.21 0.13 0.11 -0.55 8.25 8.14 1jqbB1 ILE 2135 HA 0.19 0.19 0.58 -0.75 4.18 4.38 1jqbB1 ILE 2135 HB 0.06 -0.04 0.10 -0.04 1.89 1.97 1jqbB1 ILE 2135 HG12 0.09 -0.04 0.06 -0.04 1.49 1.56 1jqbB1 ILE 2135 HG13 -0.01 0.01 0.04 -0.04 1.21 1.22 1jqbB1 ILE 2135 HG23 0.05 -0.00 -0.20 -0.04 0.93 0.73 1jqbB1 ILE 2135 HD13 0.20 -0.00 0.01 -0.04 0.88 1.04 1jqbB1 LEU 2136 H 0.07 0.74 0.21 -0.55 8.37 8.84 1jqbB1 LEU 2136 HA 0.04 0.09 0.53 -0.75 4.35 4.26 1jqbB1 LEU 2136 HB2 0.04 -0.09 -0.28 -0.04 1.64 1.27 1jqbB1 LEU 2136 HB3 0.04 -0.05 -0.12 -0.04 1.64 1.47 1jqbB1 LEU 2136 HG 0.02 0.27 -0.35 -0.04 1.64 1.54 1jqbB1 LEU 2136 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 1jqbB1 LEU 2136 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 1jqbB1 PRO 2137 HA 0.00 0.00 0.37 -0.51 4.44 4.30 1jqbB1 PRO 2137 HB2 -0.01 -0.05 -0.03 -0.04 2.28 2.15 1jqbB1 PRO 2137 HB3 -0.02 0.02 0.04 -0.04 2.02 2.01 1jqbB1 PRO 2137 HG2 -0.02 0.05 0.02 -0.04 2.03 2.04 1jqbB1 PRO 2137 HG3 -0.01 0.07 0.02 -0.04 2.03 2.08 1jqbB1 PRO 2137 HD2 0.01 0.03 0.14 -0.04 3.68 3.82 1jqbB1 PRO 2137 HD3 0.02 0.33 0.29 -0.04 3.65 4.25 1jqbB1 LYS 2138 H 0.00 0.10 0.15 -0.55 8.42 8.12 1jqbB1 LYS 2138 HA 0.01 0.12 0.39 -0.75 4.32 4.09 1jqbB1 LYS 2138 HB2 0.00 0.03 0.16 -0.04 1.87 2.02 1jqbB1 LYS 2138 HB3 0.00 -0.08 0.16 -0.04 1.79 1.83 1jqbB1 LYS 2138 HG2 0.01 0.02 -0.27 -0.04 1.46 1.18 1jqbB1 LYS 2138 HG3 0.01 0.02 0.01 -0.04 1.46 1.45 1jqbB1 LYS 2138 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 1jqbB1 LYS 2138 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1jqbB1 LYS 2138 HE2 0.00 -0.04 0.03 -0.04 2.99 2.94 1jqbB1 LYS 2138 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 1jqbB1 ASP 2139 H -0.00 0.06 -0.12 -0.55 8.40 7.79 1jqbB1 ASP 2139 HA 0.01 0.23 0.72 -0.75 4.63 4.83 1jqbB1 ASP 2139 HB2 -0.00 0.01 0.06 -0.04 2.71 2.74 1jqbB1 ASP 2139 HB3 0.00 0.01 0.16 -0.04 2.70 2.84 1jqbB1 MET 2140 H 0.00 0.46 -0.60 -0.55 8.47 7.79 1jqbB1 MET 2140 HA 0.00 0.16 0.69 -0.75 4.52 4.62 1jqbB1 MET 2140 HB2 -0.00 -0.05 -0.06 -0.04 2.15 2.00 1jqbB1 MET 2140 HB3 0.01 0.10 -0.00 -0.04 2.03 2.09 1jqbB1 MET 2140 HG2 0.01 0.04 -0.29 -0.04 2.63 2.35 1jqbB1 MET 2140 HG3 0.00 0.01 -0.05 -0.04 2.56 2.48 1jqbB1 MET 2140 HE3 -0.01 0.02 -0.05 -0.04 2.10 2.02 1jqbB1 PRO 2141 HA 0.01 0.07 0.40 -0.51 4.44 4.41 1jqbB1 PRO 2141 HB2 0.01 -0.19 0.07 -0.04 2.28 2.13 1jqbB1 PRO 2141 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 1jqbB1 PRO 2141 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 1jqbB1 PRO 2141 HG3 0.01 0.12 0.07 -0.04 2.03 2.19 1jqbB1 PRO 2141 HD2 0.01 0.01 0.19 -0.04 3.68 3.85 1jqbB1 PRO 2141 HD3 0.01 0.40 0.32 -0.04 3.65 4.33 1jqbB1 LEU 2142 H 0.01 0.19 0.16 -0.55 8.37 8.18 1jqbB1 LEU 2142 HA 0.01 0.15 0.32 -0.75 4.35 4.07 1jqbB1 LEU 2142 HB2 -0.01 -0.03 0.04 -0.04 1.64 1.60 1jqbB1 LEU 2142 HB3 0.01 -0.01 -0.05 -0.04 1.64 1.54 1jqbB1 LEU 2142 HG 0.01 0.01 0.08 -0.04 1.64 1.70 1jqbB1 LEU 2142 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 1jqbB1 LEU 2142 HD23 0.02 0.03 -0.05 -0.04 0.89 0.84 1jqbB1 GLU 2143 H -0.00 0.11 -0.21 -0.55 8.60 7.96 1jqbB1 GLU 2143 HA -0.00 0.08 0.29 -0.75 4.29 3.90 1jqbB1 GLU 2143 HB2 -0.00 0.04 -0.10 -0.04 2.09 1.98 1jqbB1 GLU 2143 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.93 1jqbB1 GLU 2143 HG2 -0.02 0.07 -0.04 -0.04 2.34 2.31 1jqbB1 GLU 2143 HG3 -0.03 -0.01 -0.02 -0.04 2.34 2.24 1jqbB1 ASN 2144 H 0.01 0.15 -0.34 -0.55 8.53 7.80 1jqbB1 ASN 2144 HA 0.01 0.07 0.26 -0.75 4.76 4.35 1jqbB1 ASN 2144 HB2 0.01 0.19 -0.00 -0.04 2.88 3.04 1jqbB1 ASN 2144 HB3 0.02 -0.02 -0.06 -0.04 2.79 2.69 1jqbB1 ASN 2144 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 1jqbB1 ASN 2144 HD22 0.02 0.10 0.02 -0.04 7.74 7.85 1jqbB1 ALA 2145 H 0.01 0.45 -0.27 -0.55 8.40 8.04 1jqbB1 ALA 2145 HA 0.00 0.05 0.31 -0.75 4.34 3.94 1jqbB1 ALA 2145 HB3 0.01 0.05 -0.03 -0.04 1.41 1.40 1jqbB1 VAL 2146 H 0.01 0.48 -0.37 -0.55 8.24 7.81 1jqbB1 VAL 2146 HA 0.01 0.03 0.25 -0.75 4.13 3.66 1jqbB1 VAL 2146 HB 0.01 0.15 -0.08 -0.04 2.12 2.15 1jqbB1 VAL 2146 HG13 0.00 -0.04 -0.34 -0.04 0.97 0.55 1jqbB1 VAL 2146 HG23 0.02 0.10 -0.15 -0.04 0.95 0.87 1jqbB1 MET 2147 H -0.00 0.41 -0.48 -0.55 8.47 7.86 1jqbB1 MET 2147 HA -0.02 -0.05 0.37 -0.75 4.52 4.07 1jqbB1 MET 2147 HB2 -0.01 0.28 0.07 -0.04 2.15 2.44 1jqbB1 MET 2147 HB3 -0.02 -0.11 0.06 -0.04 2.03 1.92 1jqbB1 MET 2147 HG2 0.01 0.26 0.01 -0.04 2.63 2.86 1jqbB1 MET 2147 HG3 0.02 0.06 -0.03 -0.04 2.56 2.57 1jqbB1 MET 2147 HE3 0.00 0.00 -0.24 -0.04 2.10 1.82 1jqbB1 ILE 2148 H -0.02 0.50 -0.57 -0.55 8.25 7.61 1jqbB1 ILE 2148 HA -0.09 -0.01 0.45 -0.75 4.18 3.77 1jqbB1 ILE 2148 HB -0.01 0.18 0.08 -0.04 1.89 2.09 1jqbB1 ILE 2148 HG12 -0.06 -0.02 -0.11 -0.04 1.49 1.26 1jqbB1 ILE 2148 HG13 -0.03 0.06 -0.01 -0.04 1.21 1.20 1jqbB1 ILE 2148 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.66 1jqbB1 ILE 2148 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.80 1jqbB1 THR 2149 H -0.01 0.31 -0.14 -0.55 8.28 7.90 1jqbB1 THR 2149 HA 0.02 0.03 0.26 -0.75 4.39 3.95 1jqbB1 THR 2149 HB 0.04 0.17 0.26 -0.04 4.32 4.74 1jqbB1 THR 2149 HG23 0.01 -0.01 0.03 -0.04 1.22 1.22 1jqbB1 ASP 2150 H -0.01 0.04 -0.43 -0.55 8.40 7.45 1jqbB1 ASP 2150 HA -0.01 0.21 0.74 -0.75 4.63 4.82 1jqbB1 ASP 2150 HB2 0.10 0.13 -0.14 -0.04 2.71 2.76 1jqbB1 ASP 2150 HB3 0.03 -0.07 0.02 -0.04 2.70 2.63 1jqbB1 MET 2151 H -0.02 0.14 0.08 -0.55 8.47 8.12 1jqbB1 MET 2151 HA -0.03 -0.01 0.38 -0.75 4.52 4.11 1jqbB1 MET 2151 HB2 -0.04 0.19 0.20 -0.04 2.15 2.46 1jqbB1 MET 2151 HB3 -0.03 0.05 -0.04 -0.04 2.03 1.97 1jqbB1 MET 2151 HG2 -0.01 -0.01 0.08 -0.04 2.63 2.64 1jqbB1 MET 2151 HG3 -0.01 0.04 0.01 -0.04 2.56 2.56 1jqbB1 MET 2151 HE3 -0.01 -0.01 -0.07 -0.04 2.10 1.96 1jqbB1 MET 2152 H -0.11 0.57 0.06 -0.55 8.47 8.44 1jqbB1 MET 2152 HA -0.29 0.05 0.43 -0.75 4.52 3.96 1jqbB1 MET 2152 HB2 -0.23 0.02 -0.01 -0.04 2.15 1.88 1jqbB1 MET 2152 HB3 -0.24 0.05 0.13 -0.04 2.03 1.93 1jqbB1 MET 2152 HG2 -1.01 0.02 -0.22 -0.04 2.63 1.38 1jqbB1 MET 2152 HG3 -1.04 0.00 -0.05 -0.04 2.56 1.43 1jqbB1 MET 2152 HE3 -0.19 0.03 -0.07 -0.04 2.10 1.83 1jqbB1 THR 2153 H -0.11 0.26 -0.18 -0.55 8.28 7.70 1jqbB1 THR 2153 HA -0.04 0.07 0.34 -0.75 4.39 4.00 1jqbB1 THR 2153 HB -0.04 0.03 0.02 -0.04 4.32 4.29 1jqbB1 THR 2153 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.02 1jqbB1 THR 2154 H -0.02 0.52 -0.27 -0.55 8.28 7.95 1jqbB1 THR 2154 HA 0.06 0.06 0.52 -0.75 4.39 4.27 1jqbB1 THR 2154 HB -0.01 0.02 0.17 -0.04 4.32 4.47 1jqbB1 THR 2154 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 1jqbB1 GLY 2155 H 0.03 0.58 0.02 -0.55 8.43 8.52 1jqbB1 GLY 2155 HA2 0.07 0.01 0.33 -0.51 4.01 3.91 1jqbB1 GLY 2155 HA3 0.11 0.01 0.14 -0.51 4.01 3.76 1jqbB1 PHE 2156 H 0.29 0.67 -0.19 -0.55 8.34 8.56 1jqbB1 PHE 2156 HA 0.01 0.04 0.43 -0.75 4.62 4.36 1jqbB1 PHE 2156 HB2 0.03 0.14 0.09 -0.04 3.15 3.37 1jqbB1 PHE 2156 HB3 0.04 -0.03 -0.06 -0.04 3.06 2.97 1jqbB1 PHE 2156 HD2 0.00 -0.03 -0.08 -0.04 7.28 7.13 1jqbB1 PHE 2156 HE2 -0.02 -0.03 -0.08 -0.04 7.38 7.21 1jqbB1 PHE 2156 HZ 0.00 0.01 -0.17 -0.04 7.32 7.12 1jqbB1 HIS 2157 H 0.25 0.39 -0.39 -0.55 8.41 8.13 1jqbB1 HIS 2157 HA 0.08 -0.00 0.42 -0.75 4.63 4.36 1jqbB1 HIS 2157 HB2 0.06 0.22 0.24 -0.04 3.26 3.73 1jqbB1 HIS 2157 HB3 0.04 0.10 0.10 -0.04 3.20 3.40 1jqbB1 HIS 2157 HD2 0.03 0.14 -0.36 -0.04 6.97 6.73 1jqbB1 HIS 2157 HE1 0.06 -0.01 -0.02 -0.04 7.75 7.73 1jqbB1 GLY 2158 H 0.10 0.41 -0.42 -0.55 8.43 7.98 1jqbB1 GLY 2158 HA2 -0.05 0.00 0.30 -0.51 4.01 3.75 1jqbB1 GLY 2158 HA3 0.01 0.02 0.20 -0.51 4.01 3.74 1jqbB1 ALA 2159 H 0.02 0.35 -0.26 -0.55 8.40 7.96 1jqbB1 ALA 2159 HA -0.03 0.01 0.30 -0.75 4.34 3.87 1jqbB1 ALA 2159 HB3 -0.08 0.07 -0.14 -0.04 1.41 1.21 1jqbB1 GLU 2160 H 0.01 0.45 -0.22 -0.55 8.60 8.29 1jqbB1 GLU 2160 HA -0.00 0.06 0.43 -0.75 4.29 4.02 1jqbB1 GLU 2160 HB2 0.05 0.03 0.14 -0.04 2.09 2.27 1jqbB1 GLU 2160 HB3 0.06 -0.05 -0.02 -0.04 1.99 1.95 1jqbB1 GLU 2160 HG2 0.06 -0.01 -0.03 -0.04 2.34 2.31 1jqbB1 GLU 2160 HG3 0.07 0.25 -0.01 -0.04 2.34 2.61 1jqbB1 LEU 2161 H -0.16 0.66 -0.11 -0.55 8.37 8.21 1jqbB1 LEU 2161 HA -0.06 0.01 0.35 -0.75 4.35 3.90 1jqbB1 LEU 2161 HB2 -0.14 0.09 0.02 -0.04 1.64 1.57 1jqbB1 LEU 2161 HB3 -0.07 -0.09 -0.07 -0.04 1.64 1.37 1jqbB1 LEU 2161 HG -0.78 0.19 0.02 -0.04 1.64 1.02 1jqbB1 LEU 2161 HD13 -0.13 -0.04 -0.16 -0.04 0.93 0.56 1jqbB1 LEU 2161 HD23 -0.06 -0.02 -0.05 -0.04 0.89 0.72 1jqbB1 ALA 2162 H -0.04 0.32 -0.57 -0.55 8.40 7.56 1jqbB1 ALA 2162 HA -0.00 -0.00 0.23 -0.75 4.34 3.81 1jqbB1 ALA 2162 HB3 -0.01 0.02 -0.04 -0.04 1.41 1.33 1jqbB1 ASP 2163 H -0.01 0.39 -0.60 -0.55 8.40 7.63 1jqbB1 ASP 2163 HA -0.00 0.01 0.28 -0.75 4.63 4.17 1jqbB1 ASP 2163 HB2 0.01 0.02 -0.14 -0.04 2.71 2.56 1jqbB1 ASP 2163 HB3 0.01 0.11 -0.03 -0.04 2.70 2.75 1jqbB1 ILE 2164 H -0.01 0.13 -0.13 -0.55 8.25 7.69 1jqbB1 ILE 2164 HA -0.01 0.03 0.35 -0.75 4.18 3.80 1jqbB1 ILE 2164 HB -0.03 0.01 -0.00 -0.04 1.89 1.83 1jqbB1 ILE 2164 HG12 -0.01 -0.03 -0.14 -0.04 1.49 1.26 1jqbB1 ILE 2164 HG13 -0.02 0.01 -0.18 -0.04 1.21 0.98 1jqbB1 ILE 2164 HG23 -0.02 0.01 -0.27 -0.04 0.93 0.61 1jqbB1 ILE 2164 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.73 1jqbB1 GLU 2165 H -0.01 0.06 0.14 -0.55 8.60 8.25 1jqbB1 GLU 2165 HA -0.01 0.18 0.80 -0.75 4.29 4.51 1jqbB1 GLU 2165 HB2 -0.00 -0.06 0.02 -0.04 2.09 2.01 1jqbB1 GLU 2165 HB3 -0.01 -0.02 0.07 -0.04 1.99 1.99 1jqbB1 GLU 2165 HG2 -0.00 0.00 -0.05 -0.04 2.34 2.25 1jqbB1 GLU 2165 HG3 -0.00 0.15 -0.08 -0.04 2.34 2.37 1jqbB1 MET 2166 H -0.01 0.09 0.13 -0.55 8.47 8.13 1jqbB1 MET 2166 HA -0.01 0.23 0.47 -0.75 4.52 4.45 1jqbB1 MET 2166 HB2 -0.01 -0.07 0.18 -0.04 2.15 2.21 1jqbB1 MET 2166 HB3 -0.01 0.02 0.05 -0.04 2.03 2.05 1jqbB1 MET 2166 HG2 -0.01 0.02 0.09 -0.04 2.63 2.69 1jqbB1 MET 2166 HG3 -0.01 -0.06 0.06 -0.04 2.56 2.51 1jqbB1 MET 2166 HE3 -0.01 -0.02 -0.01 -0.04 2.10 2.01 1jqbB1 GLY 2167 H -0.01 0.79 0.30 -0.55 8.43 8.96 1jqbB1 GLY 2167 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.86 1jqbB1 GLY 2167 HA3 -0.00 0.08 0.66 -0.51 4.01 4.24 1jqbB1 SER 2168 H -0.01 0.55 -0.25 -0.55 8.46 8.22 1jqbB1 SER 2168 HA -0.00 0.03 0.40 -0.75 4.49 4.17 1jqbB1 SER 2168 HB2 -0.01 0.06 0.04 -0.04 3.95 4.00 1jqbB1 SER 2168 HB3 0.00 0.03 -0.03 -0.04 3.93 3.88 1jqbB1 SER 2169 H 0.00 0.08 0.30 -0.55 8.46 8.29 1jqbB1 SER 2169 HA 0.01 0.21 0.87 -0.75 4.49 4.82 1jqbB1 SER 2169 HB2 0.01 0.03 0.09 -0.04 3.95 4.03 1jqbB1 SER 2169 HB3 0.01 0.06 0.17 -0.04 3.93 4.13 1jqbB1 VAL 2170 H 0.01 0.84 0.35 -0.55 8.24 8.89 1jqbB1 VAL 2170 HA 0.01 0.28 1.04 -0.75 4.13 4.72 1jqbB1 VAL 2170 HB 0.00 -0.00 -0.02 -0.04 2.12 2.07 1jqbB1 VAL 2170 HG13 0.00 -0.02 -0.33 -0.04 0.97 0.58 1jqbB1 VAL 2170 HG23 -0.00 0.03 -0.38 -0.04 0.95 0.55 1jqbB1 VAL 2171 H 0.02 0.61 0.31 -0.55 8.24 8.62 1jqbB1 VAL 2171 HA 0.03 0.20 1.02 -0.75 4.13 4.62 1jqbB1 VAL 2171 HB 0.02 0.05 0.15 -0.04 2.12 2.30 1jqbB1 VAL 2171 HG13 0.03 -0.03 -0.27 -0.04 0.97 0.66 1jqbB1 VAL 2171 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.79 1jqbB1 VAL 2172 H 0.03 0.73 0.23 -0.55 8.24 8.68 1jqbB1 VAL 2172 HA 0.02 0.25 1.07 -0.75 4.13 4.72 1jqbB1 VAL 2172 HB 0.04 -0.08 0.09 -0.04 2.12 2.12 1jqbB1 VAL 2172 HG13 0.03 0.05 -0.11 -0.04 0.97 0.90 1jqbB1 VAL 2172 HG23 0.02 0.01 -0.31 -0.04 0.95 0.63 1jqbB1 ILE 2173 H 0.02 0.66 0.27 -0.55 8.25 8.65 1jqbB1 ILE 2173 HA 0.03 0.03 0.78 -0.75 4.18 4.26 1jqbB1 ILE 2173 HB 0.01 -0.06 0.27 -0.04 1.89 2.07 1jqbB1 ILE 2173 HG12 0.03 -0.02 -0.11 -0.04 1.49 1.34 1jqbB1 ILE 2173 HG13 0.02 0.08 -0.14 -0.04 1.21 1.12 1jqbB1 ILE 2173 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.77 1jqbB1 ILE 2173 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 1jqbB1 GLY 2174 H 0.03 0.38 0.23 -0.55 8.43 8.52 1jqbB1 GLY 2174 HA2 0.00 -0.08 0.42 -0.51 4.01 3.84 1jqbB1 GLY 2174 HA3 -0.01 0.09 0.59 -0.51 4.01 4.18 1jqbB1 ILE 2175 H 0.06 0.08 0.14 -0.55 8.25 7.97 1jqbB1 ILE 2175 HA 0.06 0.26 0.96 -0.75 4.18 4.70 1jqbB1 ILE 2175 HB 0.09 0.07 0.07 -0.04 1.89 2.07 1jqbB1 ILE 2175 HG12 0.09 0.11 -0.18 -0.04 1.49 1.47 1jqbB1 ILE 2175 HG13 0.08 -0.07 -0.05 -0.04 1.21 1.12 1jqbB1 ILE 2175 HG23 0.07 0.03 -0.25 -0.04 0.93 0.74 1jqbB1 ILE 2175 HD13 0.08 -0.01 -0.41 -0.04 0.88 0.50 1jqbB1 GLY 2176 H 0.03 0.08 -0.17 -0.55 8.43 7.83 1jqbB1 GLY 2176 HA2 0.04 0.22 0.66 -0.51 4.01 4.42 1jqbB1 GLY 2176 HA3 0.03 0.04 0.40 -0.51 4.01 3.97 1jqbB1 ALA 2177 H 0.03 0.23 0.17 -0.55 8.40 8.28 1jqbB1 ALA 2177 HA 0.04 0.13 0.31 -0.75 4.34 4.07 1jqbB1 ALA 2177 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 1jqbB1 VAL 2178 H 0.01 0.06 -0.16 -0.55 8.24 7.59 1jqbB1 VAL 2178 HA 0.00 0.14 0.51 -0.75 4.13 4.02 1jqbB1 VAL 2178 HB -0.00 0.01 0.10 -0.04 2.12 2.19 1jqbB1 VAL 2178 HG13 0.01 0.04 -0.15 -0.04 0.97 0.83 1jqbB1 VAL 2178 HG23 -0.02 -0.01 0.05 -0.04 0.95 0.93 1jqbB1 GLY 2179 H 0.02 0.02 -0.24 -0.55 8.43 7.68 1jqbB1 GLY 2179 HA2 0.03 0.05 0.37 -0.51 4.01 3.95 1jqbB1 GLY 2179 HA3 0.03 0.39 0.31 -0.51 4.01 4.23 1jqbB1 LEU 2180 H 0.04 0.46 -0.36 -0.55 8.37 7.96 1jqbB1 LEU 2180 HA 0.10 0.06 0.40 -0.75 4.35 4.16 1jqbB1 LEU 2180 HB2 0.04 0.08 0.01 -0.04 1.64 1.72 1jqbB1 LEU 2180 HB3 0.13 0.01 -0.12 -0.04 1.64 1.62 1jqbB1 LEU 2180 HG 0.10 0.15 -0.27 -0.04 1.64 1.58 1jqbB1 LEU 2180 HD13 0.17 -0.04 -0.17 -0.04 0.93 0.85 1jqbB1 LEU 2180 HD23 0.24 0.02 -0.17 -0.04 0.89 0.93 1jqbB1 MET 2181 H -0.02 0.40 -0.23 -0.55 8.47 8.07 1jqbB1 MET 2181 HA -0.07 0.07 0.49 -0.75 4.52 4.26 1jqbB1 MET 2181 HB2 0.01 0.13 0.20 -0.04 2.15 2.45 1jqbB1 MET 2181 HB3 0.09 -0.04 0.08 -0.04 2.03 2.12 1jqbB1 MET 2181 HG2 -0.10 0.06 -0.06 -0.04 2.63 2.49 1jqbB1 MET 2181 HG3 -0.09 -0.13 -0.53 -0.04 2.56 1.77 1jqbB1 MET 2181 HE3 -0.55 -0.01 -0.22 -0.04 2.10 1.27 1jqbB1 GLY 2182 H 0.03 0.24 -0.43 -0.55 8.43 7.72 1jqbB1 GLY 2182 HA2 0.05 0.27 0.44 -0.51 4.01 4.27 1jqbB1 GLY 2182 HA3 0.03 0.01 0.25 -0.51 4.01 3.80 1jqbB1 ILE 2183 H 0.03 0.42 -0.24 -0.55 8.25 7.91 1jqbB1 ILE 2183 HA 0.02 0.02 0.30 -0.75 4.18 3.76 1jqbB1 ILE 2183 HB 0.09 0.09 0.14 -0.04 1.89 2.17 1jqbB1 ILE 2183 HG12 0.05 -0.04 -0.13 -0.04 1.49 1.33 1jqbB1 ILE 2183 HG13 0.05 0.15 -0.00 -0.04 1.21 1.37 1jqbB1 ILE 2183 HG23 0.10 0.06 -0.38 -0.04 0.93 0.67 1jqbB1 ILE 2183 HD13 0.09 -0.04 -0.07 -0.04 0.88 0.82 1jqbB1 ALA 2184 H -0.02 0.49 -0.14 -0.55 8.40 8.18 1jqbB1 ALA 2184 HA 0.04 0.30 0.42 -0.75 4.34 4.35 1jqbB1 ALA 2184 HB3 -0.03 -0.02 0.07 -0.04 1.41 1.39 1jqbB1 GLY 2185 H -0.08 0.56 -0.37 -0.55 8.43 7.99 1jqbB1 GLY 2185 HA2 -0.93 0.01 0.32 -0.51 4.01 2.90 1jqbB1 GLY 2185 HA3 -0.44 0.04 0.23 -0.51 4.01 3.33 1jqbB1 ALA 2186 H -0.08 0.52 -0.35 -0.55 8.40 7.94 1jqbB1 ALA 2186 HA -0.07 0.02 0.36 -0.75 4.34 3.89 1jqbB1 ALA 2186 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.34 1jqbB1 LYS 2187 H -0.06 0.55 -0.18 -0.55 8.42 8.19 1jqbB1 LYS 2187 HA -0.03 0.08 0.47 -0.75 4.32 4.08 1jqbB1 LYS 2187 HB2 -0.01 0.01 0.16 -0.04 1.87 1.99 1jqbB1 LYS 2187 HB3 -0.03 0.15 0.20 -0.04 1.79 2.07 1jqbB1 LYS 2187 HG2 -0.03 -0.06 -0.11 -0.04 1.46 1.23 1jqbB1 LYS 2187 HG3 -0.02 0.01 0.09 -0.04 1.46 1.49 1jqbB1 LYS 2187 HD2 -0.02 0.03 0.02 -0.04 1.69 1.67 1jqbB1 LYS 2187 HD3 -0.02 0.02 0.02 -0.04 1.68 1.67 1jqbB1 LYS 2187 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1jqbB1 LYS 2187 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90 1jqbB1 LEU 2188 H -0.15 0.43 -0.34 -0.55 8.37 7.77 1jqbB1 LEU 2188 HA -0.07 0.08 0.53 -0.75 4.35 4.14 1jqbB1 LEU 2188 HB2 -0.35 0.04 0.11 -0.04 1.64 1.40 1jqbB1 LEU 2188 HB3 -0.15 -0.10 0.12 -0.04 1.64 1.47 1jqbB1 LEU 2188 HG -0.07 0.10 0.01 -0.04 1.64 1.64 1jqbB1 LEU 2188 HD13 -0.04 -0.02 -0.14 -0.04 0.93 0.68 1jqbB1 LEU 2188 HD23 -0.00 0.02 0.03 -0.04 0.89 0.89 1jqbB1 ARG 2189 H -0.09 0.31 -0.71 -0.55 8.46 7.42 1jqbB1 ARG 2189 HA -0.05 0.12 0.78 -0.75 4.34 4.43 1jqbB1 ARG 2189 HB2 -0.06 0.02 0.02 -0.04 1.90 1.84 1jqbB1 ARG 2189 HB3 -0.04 -0.01 0.06 -0.04 1.80 1.77 1jqbB1 ARG 2189 HG2 -0.14 0.23 -0.22 -0.04 1.67 1.50 1jqbB1 ARG 2189 HG3 -0.07 -0.05 -0.21 -0.04 1.67 1.30 1jqbB1 ARG 2189 HD2 -0.06 0.13 0.01 -0.04 3.22 3.26 1jqbB1 ARG 2189 HD3 -0.06 -0.09 -0.12 -0.04 3.22 2.91 1jqbB1 GLY 2190 H -0.04 0.36 -0.28 -0.55 8.43 7.92 1jqbB1 GLY 2190 HA2 -0.02 0.07 0.29 -0.51 4.01 3.83 1jqbB1 GLY 2190 HA3 -0.02 0.00 0.52 -0.51 4.01 4.00 1jqbB1 ALA 2191 H -0.03 0.44 0.02 -0.55 8.40 8.28 1jqbB1 ALA 2191 HA -0.01 -0.02 0.34 -0.75 4.34 3.89 1jqbB1 ALA 2191 HB3 -0.01 -0.01 -0.20 -0.04 1.41 1.15 1jqbB1 GLY 2192 H -0.00 0.57 -0.04 -0.55 8.43 8.41 1jqbB1 GLY 2192 HA2 -0.01 0.14 0.74 -0.51 4.01 4.37 1jqbB1 GLY 2192 HA3 -0.00 -0.03 0.36 -0.51 4.01 3.83 1jqbB1 ARG 2193 H 0.00 0.13 0.10 -0.55 8.46 8.14 1jqbB1 ARG 2193 HA 0.01 0.10 0.55 -0.75 4.34 4.24 1jqbB1 ARG 2193 HB2 0.01 0.04 0.12 -0.04 1.90 2.02 1jqbB1 ARG 2193 HB3 0.01 -0.08 0.15 -0.04 1.80 1.84 1jqbB1 ARG 2193 HG2 0.01 -0.06 -0.22 -0.04 1.67 1.37 1jqbB1 ARG 2193 HG3 0.01 0.03 -0.02 -0.04 1.67 1.65 1jqbB1 ARG 2193 HD2 0.01 0.04 -0.02 -0.04 3.22 3.21 1jqbB1 ARG 2193 HD3 0.01 -0.03 -0.10 -0.04 3.22 3.06 1jqbB1 ILE 2194 H 0.01 0.16 0.23 -0.55 8.25 8.10 1jqbB1 ILE 2194 HA 0.01 0.33 1.00 -0.75 4.18 4.77 1jqbB1 ILE 2194 HB 0.02 0.06 0.04 -0.04 1.89 1.96 1jqbB1 ILE 2194 HG12 0.00 -0.03 -0.24 -0.04 1.49 1.18 1jqbB1 ILE 2194 HG13 0.00 0.12 -0.60 -0.04 1.21 0.70 1jqbB1 ILE 2194 HG23 0.03 -0.03 -0.29 -0.04 0.93 0.59 1jqbB1 ILE 2194 HD13 0.00 0.04 -0.19 -0.04 0.88 0.68 1jqbB1 ILE 2195 H 0.02 0.80 0.32 -0.55 8.25 8.84 1jqbB1 ILE 2195 HA 0.03 0.19 0.88 -0.75 4.18 4.52 1jqbB1 ILE 2195 HB 0.03 -0.03 0.14 -0.04 1.89 1.98 1jqbB1 ILE 2195 HG12 0.02 -0.00 -0.15 -0.04 1.49 1.32 1jqbB1 ILE 2195 HG13 0.02 -0.05 -0.25 -0.04 1.21 0.90 1jqbB1 ILE 2195 HG23 0.03 -0.03 -0.30 -0.04 0.93 0.60 1jqbB1 ILE 2195 HD13 0.02 0.01 -0.15 -0.04 0.88 0.72 1jqbB1 GLY 2196 H 0.04 0.68 0.38 -0.55 8.43 8.99 1jqbB1 GLY 2196 HA2 0.05 0.20 0.85 -0.51 4.01 4.59 1jqbB1 GLY 2196 HA3 0.06 0.00 0.31 -0.51 4.01 3.87 1jqbB1 VAL 2197 H 0.06 0.51 0.28 -0.55 8.24 8.54 1jqbB1 VAL 2197 HA 0.09 0.32 1.13 -0.75 4.13 4.92 1jqbB1 VAL 2197 HB 0.06 -0.21 0.33 -0.04 2.12 2.25 1jqbB1 VAL 2197 HG13 0.15 -0.02 -0.10 -0.04 0.97 0.96 1jqbB1 VAL 2197 HG23 0.06 0.05 -0.21 -0.04 0.95 0.81 1jqbB1 GLY 2198 H 0.13 0.77 0.38 -0.55 8.43 9.17 1jqbB1 GLY 2198 HA2 0.32 -0.03 0.44 -0.51 4.01 4.23 1jqbB1 GLY 2198 HA3 0.14 0.04 0.38 -0.51 4.01 4.05 1jqbB1 SER 2199 H 0.15 -0.03 0.20 -0.55 8.46 8.24 1jqbB1 SER 2199 HA -0.01 0.28 0.92 -0.75 4.49 4.93 1jqbB1 SER 2199 HB2 -0.10 0.08 0.07 -0.04 3.95 3.95 1jqbB1 SER 2199 HB3 -0.26 -0.10 -0.10 -0.04 3.93 3.42 1jqbB1 ARG 2200 H 0.07 -0.08 0.18 -0.55 8.46 8.08 1jqbB1 ARG 2200 HA 0.02 0.20 0.55 -0.75 4.34 4.36 1jqbB1 ARG 2200 HB2 0.05 -0.09 0.20 -0.04 1.90 2.02 1jqbB1 ARG 2200 HB3 0.04 0.17 0.16 -0.04 1.80 2.13 1jqbB1 ARG 2200 HG2 0.05 -0.03 0.10 -0.04 1.67 1.75 1jqbB1 ARG 2200 HG3 0.07 -0.08 0.14 -0.04 1.67 1.75 1jqbB1 ARG 2200 HD2 0.03 0.00 0.08 -0.04 3.22 3.29 1jqbB1 ARG 2200 HD3 0.05 0.04 0.04 -0.04 3.22 3.30 1jqbB1 PRO 2201 HA 0.02 0.06 0.37 -0.51 4.44 4.38 1jqbB1 PRO 2201 HB2 0.01 0.02 0.09 -0.04 2.28 2.36 1jqbB1 PRO 2201 HB3 0.01 0.07 0.08 -0.04 2.02 2.13 1jqbB1 PRO 2201 HG2 0.00 0.04 0.12 -0.04 2.03 2.16 1jqbB1 PRO 2201 HG3 0.00 0.10 0.15 -0.04 2.03 2.24 1jqbB1 PRO 2201 HD2 0.02 0.10 0.27 -0.04 3.68 4.03 1jqbB1 PRO 2201 HD3 0.01 0.23 0.37 -0.04 3.65 4.21 1jqbB1 ILE 2202 H 0.02 0.23 -0.11 -0.55 8.25 7.84 1jqbB1 ILE 2202 HA 0.01 0.09 0.40 -0.75 4.18 3.92 1jqbB1 ILE 2202 HB 0.02 0.02 0.11 -0.04 1.89 2.00 1jqbB1 ILE 2202 HG12 0.02 0.08 -0.17 -0.04 1.49 1.38 1jqbB1 ILE 2202 HG13 0.02 -0.01 -0.17 -0.04 1.21 1.01 1jqbB1 ILE 2202 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.73 1jqbB1 ILE 2202 HD13 -0.02 0.00 0.03 -0.04 0.88 0.86 1jqbB1 CYS 2203 H 0.04 0.16 -0.27 -0.55 8.50 7.89 1jqbB1 CYS 2203 HA 0.07 0.10 0.47 -0.75 4.58 4.46 1jqbB1 CYS 2203 HB2 0.06 0.01 0.10 -0.04 2.97 3.10 1jqbB1 CYS 2203 HB3 0.07 0.13 0.03 -0.04 2.97 3.16 1jqbB1 VAL 2204 H 0.04 0.47 -0.14 -0.55 8.24 8.07 1jqbB1 VAL 2204 HA 0.06 -0.01 0.27 -0.75 4.13 3.69 1jqbB1 VAL 2204 HB 0.03 0.08 0.00 -0.04 2.12 2.19 1jqbB1 VAL 2204 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 1jqbB1 VAL 2204 HG23 0.04 0.02 -0.33 -0.04 0.95 0.64 1jqbB1 GLU 2205 H 0.03 0.51 -0.24 -0.55 8.60 8.35 1jqbB1 GLU 2205 HA 0.03 0.07 0.46 -0.75 4.29 4.09 1jqbB1 GLU 2205 HB2 0.00 0.09 0.10 -0.04 2.09 2.25 1jqbB1 GLU 2205 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.92 1jqbB1 GLU 2205 HG2 0.01 0.10 0.03 -0.04 2.34 2.44 1jqbB1 GLU 2205 HG3 -0.00 -0.03 -0.01 -0.04 2.34 2.27 1jqbB1 ALA 2206 H 0.04 0.40 -0.18 -0.55 8.40 8.12 1jqbB1 ALA 2206 HA -0.02 0.02 0.42 -0.75 4.34 4.00 1jqbB1 ALA 2206 HB3 0.11 0.03 0.08 -0.04 1.41 1.58 1jqbB1 ALA 2207 H 0.11 0.70 -0.18 -0.55 8.40 8.47 1jqbB1 ALA 2207 HA 0.22 -0.01 0.33 -0.75 4.34 4.12 1jqbB1 ALA 2207 HB3 0.10 0.01 0.03 -0.04 1.41 1.51 1jqbB1 LYS 2208 H 0.08 0.43 -0.22 -0.55 8.42 8.15 1jqbB1 LYS 2208 HA 0.05 0.17 0.46 -0.75 4.32 4.24 1jqbB1 LYS 2208 HB2 0.06 0.08 0.13 -0.04 1.87 2.09 1jqbB1 LYS 2208 HB3 0.04 0.00 -0.00 -0.04 1.79 1.79 1jqbB1 LYS 2208 HG2 0.03 0.07 -0.06 -0.04 1.46 1.46 1jqbB1 LYS 2208 HG3 0.05 0.03 0.02 -0.04 1.46 1.52 1jqbB1 LYS 2208 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.59 1jqbB1 LYS 2208 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 1jqbB1 LYS 2208 HE2 0.02 0.02 -0.08 -0.04 2.99 2.91 1jqbB1 LYS 2208 HE3 0.03 -0.04 -0.11 -0.04 2.99 2.82 1jqbB1 PHE 2209 H 0.13 0.42 -0.25 -0.55 8.34 8.09 1jqbB1 PHE 2209 HA -0.08 0.01 0.38 -0.75 4.62 4.18 1jqbB1 PHE 2209 HB2 -0.15 -0.04 0.11 -0.04 3.15 3.03 1jqbB1 PHE 2209 HB3 -0.34 0.15 0.21 -0.04 3.06 3.05 1jqbB1 PHE 2209 HD2 -0.79 0.02 -0.06 -0.04 7.28 6.40 1jqbB1 PHE 2209 HE2 -0.16 -0.01 0.00 -0.04 7.38 7.18 1jqbB1 PHE 2209 HZ -0.05 -0.06 -0.00 -0.04 7.32 7.17 1jqbB1 TYR 2210 H 0.11 0.42 -0.19 -0.55 8.29 8.08 1jqbB1 TYR 2210 HA -0.16 0.09 0.58 -0.75 4.56 4.31 1jqbB1 TYR 2210 HB2 0.09 0.02 0.08 -0.04 3.06 3.20 1jqbB1 TYR 2210 HB3 0.06 -0.08 0.05 -0.04 2.98 2.97 1jqbB1 TYR 2210 HD2 0.12 0.02 -0.07 -0.04 7.15 7.17 1jqbB1 TYR 2210 HE2 0.21 -0.03 -0.10 -0.04 6.85 6.89 1jqbB1 GLY 2211 H 0.04 0.29 -0.36 -0.55 8.43 7.84 1jqbB1 GLY 2211 HA2 -0.01 0.03 0.20 -0.51 4.01 3.72 1jqbB1 GLY 2211 HA3 0.02 0.16 0.81 -0.51 4.01 4.49 1jqbB1 ALA 2212 H 0.07 0.48 0.12 -0.55 8.40 8.52 1jqbB1 ALA 2212 HA 0.04 0.06 0.44 -0.75 4.34 4.13 1jqbB1 ALA 2212 HB3 0.06 -0.04 -0.16 -0.04 1.41 1.22 1jqbB1 THR 2213 H 0.02 0.47 0.50 -0.55 8.28 8.72 1jqbB1 THR 2213 HA 0.01 0.18 0.81 -0.75 4.39 4.64 1jqbB1 THR 2213 HB 0.01 -0.03 0.11 -0.04 4.32 4.37 1jqbB1 THR 2213 HG23 0.01 0.07 0.08 -0.04 1.22 1.34 1jqbB1 ASP 2214 H 0.03 0.38 0.29 -0.55 8.40 8.54 1jqbB1 ASP 2214 HA 0.02 0.19 0.79 -0.75 4.63 4.87 1jqbB1 ASP 2214 HB2 0.02 -0.10 -0.04 -0.04 2.71 2.55 1jqbB1 ASP 2214 HB3 0.02 0.01 -0.00 -0.04 2.70 2.69 1jqbB1 ILE 2215 H 0.02 0.26 0.15 -0.55 8.25 8.13 1jqbB1 ILE 2215 HA 0.04 0.30 1.08 -0.75 4.18 4.85 1jqbB1 ILE 2215 HB 0.02 -0.01 0.04 -0.04 1.89 1.90 1jqbB1 ILE 2215 HG12 0.03 -0.03 -0.45 -0.04 1.49 1.00 1jqbB1 ILE 2215 HG13 0.03 0.02 -0.12 -0.04 1.21 1.10 1jqbB1 ILE 2215 HG23 0.04 -0.03 -0.21 -0.04 0.93 0.69 1jqbB1 ILE 2215 HD13 0.05 0.00 -0.05 -0.04 0.88 0.84 1jqbB1 LEU 2216 H 0.05 0.67 0.35 -0.55 8.37 8.89 1jqbB1 LEU 2216 HA 0.03 0.19 0.93 -0.75 4.35 4.74 1jqbB1 LEU 2216 HB2 0.06 -0.04 -0.01 -0.04 1.64 1.60 1jqbB1 LEU 2216 HB3 0.05 -0.01 -0.14 -0.04 1.64 1.50 1jqbB1 LEU 2216 HG 0.04 -0.01 -0.40 -0.04 1.64 1.22 1jqbB1 LEU 2216 HD13 0.04 -0.00 -0.20 -0.04 0.93 0.73 1jqbB1 LEU 2216 HD23 0.03 0.05 -0.11 -0.04 0.89 0.81 1jqbB1 ASN 2217 H 0.00 0.25 0.10 -0.55 8.53 8.34 1jqbB1 ASN 2217 HA -0.04 0.30 0.81 -0.75 4.76 5.08 1jqbB1 ASN 2217 HB2 -0.05 0.11 0.10 -0.04 2.88 3.01 1jqbB1 ASN 2217 HB3 -0.06 0.01 0.20 -0.04 2.79 2.90 1jqbB1 ASN 2217 HD21 -0.13 0.00 0.01 -0.04 7.03 6.87 1jqbB1 ASN 2217 HD22 -0.07 0.09 0.03 -0.04 7.74 7.75 1jqbB1 TYR 2218 H 0.10 0.18 0.07 -0.55 8.29 8.08 1jqbB1 TYR 2218 HA 0.01 0.16 0.29 -0.75 4.56 4.26 1jqbB1 TYR 2218 HB2 0.02 -0.01 0.05 -0.04 3.06 3.08 1jqbB1 TYR 2218 HB3 0.02 0.02 0.04 -0.04 2.98 3.02 1jqbB1 TYR 2218 HD2 0.02 0.03 -0.16 -0.04 7.15 6.99 1jqbB1 TYR 2218 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.75 1jqbB1 LYS 2219 H -0.52 0.02 -0.45 -0.55 8.42 6.91 1jqbB1 LYS 2219 HA -0.09 0.11 0.53 -0.75 4.32 4.11 1jqbB1 LYS 2219 HB2 -0.24 0.03 -0.04 -0.04 1.87 1.58 1jqbB1 LYS 2219 HB3 -0.14 0.05 0.07 -0.04 1.79 1.72 1jqbB1 LYS 2219 HG2 -0.27 0.03 -0.04 -0.04 1.46 1.14 1jqbB1 LYS 2219 HG3 -1.14 -0.13 -0.04 -0.04 1.46 0.11 1jqbB1 LYS 2219 HD2 -0.24 0.02 -0.02 -0.04 1.69 1.42 1jqbB1 LYS 2219 HD3 -0.13 0.05 -0.01 -0.04 1.68 1.56 1jqbB1 LYS 2219 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1jqbB1 LYS 2219 HE3 -0.27 -0.10 -0.02 -0.04 2.99 2.56 1jqbB1 ASN 2220 H -0.09 0.45 -0.30 -0.55 8.53 8.04 1jqbB1 ASN 2220 HA -0.06 0.21 0.92 -0.75 4.76 5.08 1jqbB1 ASN 2220 HB2 -0.04 0.05 0.15 -0.04 2.88 3.00 1jqbB1 ASN 2220 HB3 -0.04 0.02 0.19 -0.04 2.79 2.92 1jqbB1 ASN 2220 HD21 -0.05 0.00 -0.01 -0.04 7.03 6.92 1jqbB1 ASN 2220 HD22 -0.04 0.03 0.04 -0.04 7.74 7.72 1jqbB1 GLY 2221 H -0.07 0.16 -0.44 -0.55 8.43 7.53 1jqbB1 GLY 2221 HA2 -0.12 -0.04 0.29 -0.51 4.01 3.62 1jqbB1 GLY 2221 HA3 -0.03 0.25 0.78 -0.51 4.01 4.50 1jqbB1 HIS 2222 H -0.18 0.15 0.09 -0.55 8.41 7.92 1jqbB1 HIS 2222 HA 0.04 0.03 0.41 -0.75 4.63 4.36 1jqbB1 HIS 2222 HB2 0.02 0.02 0.15 -0.04 3.26 3.41 1jqbB1 HIS 2222 HB3 0.02 -0.06 0.04 -0.04 3.20 3.17 1jqbB1 HIS 2222 HD2 0.02 0.04 0.04 -0.04 6.97 7.03 1jqbB1 HIS 2222 HE1 0.02 0.02 0.00 -0.04 7.75 7.75 1jqbB1 ILE 2223 H 0.13 0.14 0.21 -0.55 8.25 8.18 1jqbB1 ILE 2223 HA 0.08 0.13 0.30 -0.75 4.18 3.93 1jqbB1 ILE 2223 HB 0.10 -0.01 0.15 -0.04 1.89 2.08 1jqbB1 ILE 2223 HG12 0.07 0.00 -0.07 -0.04 1.49 1.45 1jqbB1 ILE 2223 HG13 0.07 0.03 -0.06 -0.04 1.21 1.21 1jqbB1 ILE 2223 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.77 1jqbB1 ILE 2223 HD13 0.13 0.02 -0.13 -0.04 0.88 0.86 1jqbB1 GLU 2224 H 0.08 0.05 -0.19 -0.55 8.60 7.99 1jqbB1 GLU 2224 HA 0.04 0.14 0.30 -0.75 4.29 4.02 1jqbB1 GLU 2224 HB2 0.02 0.02 -0.16 -0.04 2.09 1.93 1jqbB1 GLU 2224 HB3 0.03 0.16 -0.14 -0.04 1.99 2.00 1jqbB1 GLU 2224 HG2 0.01 0.10 0.04 -0.04 2.34 2.44 1jqbB1 GLU 2224 HG3 0.03 -0.01 0.09 -0.04 2.34 2.41 1jqbB1 ASP 2225 H 0.09 0.08 -0.35 -0.55 8.40 7.68 1jqbB1 ASP 2225 HA 0.04 0.11 0.42 -0.75 4.63 4.45 1jqbB1 ASP 2225 HB2 0.10 0.12 0.06 -0.04 2.71 2.95 1jqbB1 ASP 2225 HB3 0.06 0.03 -0.03 -0.04 2.70 2.72 1jqbB1 GLN 2226 H 0.06 0.46 -0.19 -0.55 8.47 8.25 1jqbB1 GLN 2226 HA 0.03 0.05 0.39 -0.75 4.36 4.07 1jqbB1 GLN 2226 HB2 0.05 0.06 0.02 -0.04 2.15 2.23 1jqbB1 GLN 2226 HB3 0.03 -0.02 -0.07 -0.04 2.02 1.92 1jqbB1 GLN 2226 HG2 0.02 -0.01 -0.09 -0.04 2.40 2.29 1jqbB1 GLN 2226 HG3 0.04 0.07 -0.33 -0.04 2.39 2.13 1jqbB1 GLN 2226 HE21 0.01 0.13 -0.22 -0.04 6.97 6.85 1jqbB1 GLN 2226 HE22 0.03 0.35 -0.37 -0.04 7.69 7.66 1jqbB1 VAL 2227 H 0.04 0.60 -0.18 -0.55 8.24 8.16 1jqbB1 VAL 2227 HA 0.03 0.01 0.30 -0.75 4.13 3.72 1jqbB1 VAL 2227 HB 0.03 0.09 0.08 -0.04 2.12 2.28 1jqbB1 VAL 2227 HG13 0.03 0.00 -0.21 -0.04 0.97 0.75 1jqbB1 VAL 2227 HG23 0.04 0.01 -0.08 -0.04 0.95 0.87 1jqbB1 MET 2228 H 0.03 0.45 -0.32 -0.55 8.47 8.08 1jqbB1 MET 2228 HA 0.02 -0.02 0.37 -0.75 4.52 4.14 1jqbB1 MET 2228 HB2 0.03 0.09 0.14 -0.04 2.15 2.36 1jqbB1 MET 2228 HB3 0.02 -0.07 0.02 -0.04 2.03 1.96 1jqbB1 MET 2228 HG2 0.03 0.22 0.04 -0.04 2.63 2.87 1jqbB1 MET 2228 HG3 0.02 -0.03 -0.02 -0.04 2.56 2.49 1jqbB1 MET 2228 HE3 0.02 0.05 -0.07 -0.04 2.10 2.07 1jqbB1 LYS 2229 H 0.02 0.42 -0.33 -0.55 8.42 7.97 1jqbB1 LYS 2229 HA 0.02 0.01 0.46 -0.75 4.32 4.05 1jqbB1 LYS 2229 HB2 0.02 0.17 0.19 -0.04 1.87 2.21 1jqbB1 LYS 2229 HB3 0.02 -0.04 0.01 -0.04 1.79 1.74 1jqbB1 LYS 2229 HG2 0.02 0.12 0.04 -0.04 1.46 1.60 1jqbB1 LYS 2229 HG3 0.02 -0.06 -0.00 -0.04 1.46 1.37 1jqbB1 LYS 2229 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1jqbB1 LYS 2229 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1jqbB1 LYS 2229 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1jqbB1 LYS 2229 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.91 1jqbB1 LEU 2230 H 0.02 0.44 -0.13 -0.55 8.37 8.16 1jqbB1 LEU 2230 HA 0.01 0.04 0.46 -0.75 4.35 4.11 1jqbB1 LEU 2230 HB2 0.02 0.10 0.06 -0.04 1.64 1.79 1jqbB1 LEU 2230 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.58 1jqbB1 LEU 2230 HG 0.02 0.10 -0.04 -0.04 1.64 1.68 1jqbB1 LEU 2230 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 1jqbB1 LEU 2230 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1jqbB1 THR 2231 H 0.02 0.29 -0.42 -0.55 8.28 7.62 1jqbB1 THR 2231 HA 0.01 0.25 0.92 -0.75 4.39 4.81 1jqbB1 THR 2231 HB 0.01 0.09 0.16 -0.04 4.32 4.54 1jqbB1 THR 2231 HG23 0.02 0.02 -0.20 -0.04 1.22 1.02 1jqbB1 ASN 2232 H 0.01 0.31 -0.30 -0.55 8.53 8.01 1jqbB1 ASN 2232 HA 0.01 0.01 0.35 -0.75 4.76 4.38 1jqbB1 ASN 2232 HB2 0.01 -0.00 -0.11 -0.04 2.88 2.73 1jqbB1 ASN 2232 HB3 0.01 0.13 -0.00 -0.04 2.79 2.88 1jqbB1 ASN 2232 HD21 0.01 -0.05 0.03 -0.04 7.03 6.98 1jqbB1 ASN 2232 HD22 0.01 0.02 0.03 -0.04 7.74 7.75 1jqbB1 GLY 2233 H 0.01 0.73 -0.05 -0.55 8.43 8.57 1jqbB1 GLY 2233 HA2 0.02 -0.09 0.29 -0.51 4.01 3.72 1jqbB1 GLY 2233 HA3 0.01 0.02 0.38 -0.51 4.01 3.91 1jqbB1 LYS 2234 H 0.01 0.56 -0.38 -0.55 8.42 8.06 1jqbB1 LYS 2234 HA 0.01 0.11 0.73 -0.75 4.32 4.42 1jqbB1 LYS 2234 HB2 0.01 0.09 0.12 -0.04 1.87 2.04 1jqbB1 LYS 2234 HB3 0.01 -0.07 0.09 -0.04 1.79 1.78 1jqbB1 LYS 2234 HG2 0.01 0.21 -0.01 -0.04 1.46 1.62 1jqbB1 LYS 2234 HG3 0.01 -0.10 0.03 -0.04 1.46 1.36 1jqbB1 LYS 2234 HD2 0.01 -0.05 0.03 -0.04 1.69 1.63 1jqbB1 LYS 2234 HD3 0.01 0.04 -0.09 -0.04 1.68 1.59 1jqbB1 LYS 2234 HE2 0.01 0.08 0.02 -0.04 2.99 3.06 1jqbB1 LYS 2234 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 1jqbB1 GLY 2235 H 0.02 -0.11 -0.13 -0.55 8.43 7.67 1jqbB1 GLY 2235 HA2 0.02 -0.05 0.25 -0.51 4.01 3.72 1jqbB1 GLY 2235 HA3 0.02 0.22 0.39 -0.51 4.01 4.13 1jqbB1 VAL 2236 H 0.02 0.55 0.28 -0.55 8.24 8.54 1jqbB1 VAL 2236 HA 0.02 0.19 0.96 -0.75 4.13 4.54 1jqbB1 VAL 2236 HB 0.02 0.03 -0.12 -0.04 2.12 2.00 1jqbB1 VAL 2236 HG13 0.02 -0.02 -0.26 -0.04 0.97 0.67 1jqbB1 VAL 2236 HG23 0.02 0.02 -0.23 -0.04 0.95 0.72 1jqbB1 ASP 2237 H 0.01 0.11 0.28 -0.55 8.40 8.25 1jqbB1 ASP 2237 HA 0.02 0.10 0.56 -0.75 4.63 4.55 1jqbB1 ASP 2237 HB2 0.01 0.08 0.29 -0.04 2.71 3.05 1jqbB1 ASP 2237 HB3 0.01 0.06 0.11 -0.04 2.70 2.83 1jqbB1 ARG 2238 H 0.01 0.36 0.20 -0.55 8.46 8.48 1jqbB1 ARG 2238 HA 0.02 0.31 1.04 -0.75 4.34 4.96 1jqbB1 ARG 2238 HB2 0.01 -0.11 -0.01 -0.04 1.90 1.75 1jqbB1 ARG 2238 HB3 0.01 0.03 0.04 -0.04 1.80 1.84 1jqbB1 ARG 2238 HG2 0.01 -0.20 -0.48 -0.04 1.67 0.96 1jqbB1 ARG 2238 HG3 0.00 -0.06 -0.16 -0.04 1.67 1.41 1jqbB1 ARG 2238 HD2 0.01 0.07 0.08 -0.04 3.22 3.34 1jqbB1 ARG 2238 HD3 0.02 -0.04 0.22 -0.04 3.22 3.37 1jqbB1 VAL 2239 H 0.02 0.65 0.41 -0.55 8.24 8.77 1jqbB1 VAL 2239 HA 0.02 0.17 1.07 -0.75 4.13 4.64 1jqbB1 VAL 2239 HB 0.02 -0.03 0.09 -0.04 2.12 2.16 1jqbB1 VAL 2239 HG13 0.02 -0.05 -0.19 -0.04 0.97 0.72 1jqbB1 VAL 2239 HG23 0.03 0.02 -0.21 -0.04 0.95 0.74 1jqbB1 ILE 2240 H 0.01 0.79 0.39 -0.55 8.25 8.89 1jqbB1 ILE 2240 HA 0.01 0.30 1.07 -0.75 4.18 4.81 1jqbB1 ILE 2240 HB 0.01 -0.07 0.12 -0.04 1.89 1.92 1jqbB1 ILE 2240 HG12 -0.00 0.14 -0.16 -0.04 1.49 1.43 1jqbB1 ILE 2240 HG13 0.00 -0.05 -0.31 -0.04 1.21 0.81 1jqbB1 ILE 2240 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 1jqbB1 ILE 2240 HD13 -0.00 -0.01 -0.23 -0.04 0.88 0.59 1jqbB1 MET 2241 H 0.02 0.71 0.23 -0.55 8.47 8.88 1jqbB1 MET 2241 HA 0.02 0.05 0.81 -0.75 4.52 4.64 1jqbB1 MET 2241 HB2 0.05 -0.04 0.21 -0.04 2.15 2.33 1jqbB1 MET 2241 HB3 0.06 -0.03 0.03 -0.04 2.03 2.05 1jqbB1 MET 2241 HG2 0.02 -0.00 -0.12 -0.04 2.63 2.49 1jqbB1 MET 2241 HG3 0.02 0.04 -0.20 -0.04 2.56 2.38 1jqbB1 MET 2241 HE3 0.06 -0.04 -0.18 -0.04 2.10 1.90 1jqbB1 ALA 2242 H 0.00 0.67 0.34 -0.55 8.40 8.87 1jqbB1 ALA 2242 HA -0.01 0.10 0.78 -0.75 4.34 4.45 1jqbB1 ALA 2242 HB3 0.01 0.02 -0.10 -0.04 1.41 1.30 1jqbB1 GLY 2243 H -0.02 0.25 0.15 -0.55 8.43 8.26 1jqbB1 GLY 2243 HA2 -0.04 0.05 0.40 -0.51 4.01 3.91 1jqbB1 GLY 2243 HA3 -0.03 -0.07 0.49 -0.51 4.01 3.89 1jqbB1 GLY 2244 H -0.06 0.09 0.15 -0.55 8.43 8.06 1jqbB1 GLY 2244 HA2 -0.13 0.00 0.35 -0.51 4.01 3.73 1jqbB1 GLY 2244 HA3 -0.12 0.12 0.63 -0.51 4.01 4.13 1jqbB1 GLY 2245 H -0.05 0.06 0.14 -0.55 8.43 8.03 1jqbB1 GLY 2245 HA2 0.03 0.20 0.51 -0.51 4.01 4.24 1jqbB1 GLY 2245 HA3 0.01 0.00 0.38 -0.51 4.01 3.90 1jqbB1 SER 2246 H 0.06 0.22 0.17 -0.55 8.46 8.38 1jqbB1 SER 2246 HA 0.09 0.18 0.45 -0.75 4.49 4.45 1jqbB1 SER 2246 HB2 -0.15 0.01 0.14 -0.04 3.95 3.92 1jqbB1 SER 2246 HB3 0.05 0.08 0.12 -0.04 3.93 4.14 1jqbB1 GLU 2247 H 0.01 0.08 -0.28 -0.55 8.60 7.86 1jqbB1 GLU 2247 HA -0.03 0.11 0.48 -0.75 4.29 4.09 1jqbB1 GLU 2247 HB2 -0.00 0.04 0.10 -0.04 2.09 2.19 1jqbB1 GLU 2247 HB3 0.00 0.04 0.09 -0.04 1.99 2.08 1jqbB1 GLU 2247 HG2 0.01 0.05 -0.37 -0.04 2.34 1.99 1jqbB1 GLU 2247 HG3 0.03 0.05 -0.06 -0.04 2.34 2.31 1jqbB1 THR 2248 H 0.01 0.40 -0.59 -0.55 8.28 7.56 1jqbB1 THR 2248 HA 0.01 -0.02 0.37 -0.75 4.39 3.99 1jqbB1 THR 2248 HB 0.01 -0.02 0.03 -0.04 4.32 4.30 1jqbB1 THR 2248 HG23 -0.02 0.02 0.06 -0.04 1.22 1.24 1jqbB1 LEU 2249 H -0.04 0.46 -0.33 -0.55 8.37 7.92 1jqbB1 LEU 2249 HA -0.05 0.09 0.41 -0.75 4.35 4.05 1jqbB1 LEU 2249 HB2 -0.14 -0.01 0.08 -0.04 1.64 1.52 1jqbB1 LEU 2249 HB3 -0.13 0.05 0.16 -0.04 1.64 1.68 1jqbB1 LEU 2249 HG -0.18 0.06 -0.28 -0.04 1.64 1.20 1jqbB1 LEU 2249 HD13 -0.13 -0.00 -0.02 -0.04 0.93 0.73 1jqbB1 LEU 2249 HD23 -0.22 -0.01 -0.20 -0.04 0.89 0.42 1jqbB1 SER 2250 H -0.06 0.14 -0.08 -0.55 8.46 7.92 1jqbB1 SER 2250 HA -0.07 0.09 0.46 -0.75 4.49 4.21 1jqbB1 SER 2250 HB2 -0.06 0.05 0.11 -0.04 3.95 4.01 1jqbB1 SER 2250 HB3 -0.03 0.09 0.17 -0.04 3.93 4.11 1jqbB1 GLN 2251 H -0.01 0.41 -0.19 -0.55 8.47 8.13 1jqbB1 GLN 2251 HA 0.01 -0.02 0.40 -0.75 4.36 4.00 1jqbB1 GLN 2251 HB2 0.01 0.14 0.09 -0.04 2.15 2.36 1jqbB1 GLN 2251 HB3 0.03 -0.10 -0.01 -0.04 2.02 1.91 1jqbB1 GLN 2251 HG2 0.04 -0.08 0.01 -0.04 2.40 2.32 1jqbB1 GLN 2251 HG3 0.01 0.24 0.01 -0.04 2.39 2.61 1jqbB1 GLN 2251 HE21 0.10 0.03 0.01 -0.04 6.97 7.07 1jqbB1 GLN 2251 HE22 0.12 -0.05 0.03 -0.04 7.69 7.75 1jqbB1 ALA 2252 H -0.01 0.48 -0.31 -0.55 8.40 8.02 1jqbB1 ALA 2252 HA 0.02 -0.02 0.35 -0.75 4.34 3.94 1jqbB1 ALA 2252 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 1jqbB1 VAL 2253 H -0.02 0.53 -0.09 -0.55 8.24 8.11 1jqbB1 VAL 2253 HA 0.06 0.10 0.33 -0.75 4.13 3.87 1jqbB1 VAL 2253 HB -0.03 -0.01 0.10 -0.04 2.12 2.14 1jqbB1 VAL 2253 HG13 0.15 -0.00 -0.29 -0.04 0.97 0.78 1jqbB1 VAL 2253 HG23 -0.15 0.02 -0.03 -0.04 0.95 0.76 1jqbB1 LYS 2254 H 0.01 0.32 -0.32 -0.55 8.42 7.88 1jqbB1 LYS 2254 HA 0.04 0.11 0.48 -0.75 4.32 4.19 1jqbB1 LYS 2254 HB2 0.01 -0.01 0.10 -0.04 1.87 1.92 1jqbB1 LYS 2254 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 1jqbB1 LYS 2254 HG2 0.01 -0.06 -0.00 -0.04 1.46 1.37 1jqbB1 LYS 2254 HG3 0.00 0.23 0.05 -0.04 1.46 1.71 1jqbB1 LYS 2254 HD2 -0.02 -0.08 -0.09 -0.04 1.69 1.46 1jqbB1 LYS 2254 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 1jqbB1 LYS 2254 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.87 1jqbB1 LYS 2254 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 1jqbB1 MET 2255 H 0.03 0.28 -0.29 -0.55 8.47 7.94 1jqbB1 MET 2255 HA 0.03 0.15 0.72 -0.75 4.52 4.67 1jqbB1 MET 2255 HB2 0.03 -0.09 0.02 -0.04 2.15 2.07 1jqbB1 MET 2255 HB3 0.03 -0.16 0.01 -0.04 2.03 1.87 1jqbB1 MET 2255 HG2 0.03 0.18 0.14 -0.04 2.63 2.93 1jqbB1 MET 2255 HG3 0.03 0.09 -0.24 -0.04 2.56 2.39 1jqbB1 MET 2255 HE3 0.04 0.03 -0.27 -0.04 2.10 1.86 1jqbB1 VAL 2256 H 0.04 0.28 -0.19 -0.55 8.24 7.82 1jqbB1 VAL 2256 HA 0.03 0.07 0.62 -0.75 4.13 4.10 1jqbB1 VAL 2256 HB 0.04 -0.07 -0.06 -0.04 2.12 1.99 1jqbB1 VAL 2256 HG13 0.08 0.03 -0.17 -0.04 0.97 0.87 1jqbB1 VAL 2256 HG23 0.04 -0.00 -0.19 -0.04 0.95 0.75 1jqbB1 LYS 2257 H 0.03 0.58 0.24 -0.55 8.42 8.72 1jqbB1 LYS 2257 HA 0.03 0.10 0.47 -0.75 4.32 4.17 1jqbB1 LYS 2257 HB2 0.02 -0.06 0.01 -0.04 1.87 1.80 1jqbB1 LYS 2257 HB3 0.02 0.07 0.07 -0.04 1.79 1.90 1jqbB1 LYS 2257 HG2 0.02 0.27 0.04 -0.04 1.46 1.74 1jqbB1 LYS 2257 HG3 0.02 -0.09 -0.29 -0.04 1.46 1.06 1jqbB1 LYS 2257 HD2 0.01 -0.13 -0.24 -0.04 1.69 1.29 1jqbB1 LYS 2257 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1jqbB1 LYS 2257 HE2 0.01 0.04 -0.07 -0.04 2.99 2.93 1jqbB1 LYS 2257 HE3 0.01 0.17 -0.30 -0.04 2.99 2.82 1jqbB1 PRO 2258 HA 0.04 0.09 0.48 -0.51 4.44 4.54 1jqbB1 PRO 2258 HB2 0.01 -0.03 0.07 -0.04 2.28 2.29 1jqbB1 PRO 2258 HB3 0.02 -0.01 0.15 -0.04 2.02 2.14 1jqbB1 PRO 2258 HG2 0.01 -0.03 0.11 -0.04 2.03 2.07 1jqbB1 PRO 2258 HG3 0.02 0.04 0.11 -0.04 2.03 2.16 1jqbB1 PRO 2258 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 1jqbB1 PRO 2258 HD3 0.02 0.17 0.23 -0.04 3.65 4.03 1jqbB1 GLY 2259 H 0.08 0.39 0.09 -0.55 8.43 8.45 1jqbB1 GLY 2259 HA2 0.07 -0.04 0.51 -0.51 4.01 4.04 1jqbB1 GLY 2259 HA3 -0.00 -0.01 0.63 -0.51 4.01 4.11 1jqbB1 GLY 2260 H 0.05 0.38 -0.42 -0.55 8.43 7.89 1jqbB1 GLY 2260 HA2 0.03 0.08 0.56 -0.51 4.01 4.17 1jqbB1 GLY 2260 HA3 0.04 0.05 0.37 -0.51 4.01 3.96 1jqbB1 ILE 2261 H 0.04 0.41 0.40 -0.55 8.25 8.54 1jqbB1 ILE 2261 HA 0.06 0.20 1.04 -0.75 4.18 4.73 1jqbB1 ILE 2261 HB 0.02 0.09 0.14 -0.04 1.89 2.10 1jqbB1 ILE 2261 HG12 0.05 -0.04 -0.09 -0.04 1.49 1.37 1jqbB1 ILE 2261 HG13 0.04 0.01 -0.32 -0.04 1.21 0.90 1jqbB1 ILE 2261 HG23 0.03 -0.02 -0.20 -0.04 0.93 0.70 1jqbB1 ILE 2261 HD13 0.03 0.03 -0.06 -0.04 0.88 0.84 1jqbB1 ILE 2262 H 0.05 0.86 0.35 -0.55 8.25 8.95 1jqbB1 ILE 2262 HA 0.02 0.15 0.98 -0.75 4.18 4.58 1jqbB1 ILE 2262 HB 0.02 0.01 0.17 -0.04 1.89 2.05 1jqbB1 ILE 2262 HG12 0.03 -0.03 -0.16 -0.04 1.49 1.28 1jqbB1 ILE 2262 HG13 0.05 0.05 -0.37 -0.04 1.21 0.90 1jqbB1 ILE 2262 HG23 -0.00 -0.04 -0.15 -0.04 0.93 0.69 1jqbB1 ILE 2262 HD13 0.02 0.00 -0.28 -0.04 0.88 0.59 1jqbB1 SER 2263 H 0.01 0.78 0.39 -0.55 8.46 9.10 1jqbB1 SER 2263 HA -0.00 0.15 0.96 -0.75 4.49 4.83 1jqbB1 SER 2263 HB2 -0.02 0.07 -0.26 -0.04 3.95 3.70 1jqbB1 SER 2263 HB3 -0.01 -0.01 0.16 -0.04 3.93 4.03 1jqbB1 ASN 2264 H 0.00 0.82 0.28 -0.55 8.53 9.08 1jqbB1 ASN 2264 HA 0.03 0.06 1.07 -0.75 4.76 5.17 1jqbB1 ASN 2264 HB2 0.04 -0.01 0.10 -0.04 2.88 2.97 1jqbB1 ASN 2264 HB3 0.03 0.05 0.31 -0.04 2.79 3.13 1jqbB1 ASN 2264 HD21 0.10 0.40 -0.05 -0.04 7.03 7.44 1jqbB1 ASN 2264 HD22 0.05 -0.06 -0.14 -0.04 7.74 7.55 1jqbB1 ILE 2265 H 0.01 0.62 0.36 -0.55 8.25 8.68 1jqbB1 ILE 2265 HA 0.02 0.22 0.80 -0.75 4.18 4.46 1jqbB1 ILE 2265 HB 0.02 -0.08 0.11 -0.04 1.89 1.89 1jqbB1 ILE 2265 HG12 0.01 0.07 -0.10 -0.04 1.49 1.43 1jqbB1 ILE 2265 HG13 0.00 -0.06 -0.15 -0.04 1.21 0.96 1jqbB1 ILE 2265 HG23 0.04 0.05 -0.21 -0.04 0.93 0.77 1jqbB1 ILE 2265 HD13 0.03 -0.03 -0.16 -0.04 0.88 0.68 1jqbB1 ASN 2266 H -0.02 0.09 0.09 -0.55 8.53 8.15 1jqbB1 ASN 2266 HA -0.06 0.09 0.69 -0.75 4.76 4.72 1jqbB1 ASN 2266 HB2 -0.07 -0.06 -0.27 -0.04 2.88 2.43 1jqbB1 ASN 2266 HB3 -0.20 -0.01 -0.10 -0.04 2.79 2.44 1jqbB1 ASN 2266 HD21 -0.20 0.15 -0.24 -0.04 7.03 6.70 1jqbB1 ASN 2266 HD22 -0.39 -0.05 -0.33 -0.04 7.74 6.93 1jqbB1 TYR 2267 H 0.02 0.10 0.05 -0.55 8.29 7.91 1jqbB1 TYR 2267 HA -0.08 0.14 0.52 -0.75 4.56 4.38 1jqbB1 TYR 2267 HB2 -0.11 -0.01 0.02 -0.04 3.06 2.93 1jqbB1 TYR 2267 HB3 -0.02 -0.07 0.06 -0.04 2.98 2.92 1jqbB1 TYR 2267 HD2 -0.07 -0.08 -0.42 -0.04 7.15 6.53 1jqbB1 TYR 2267 HE2 0.05 0.05 -0.10 -0.04 6.85 6.81 1jqbB1 HIS 2268 H -0.15 0.24 0.10 -0.55 8.41 8.06 1jqbB1 HIS 2268 HA 0.06 0.01 0.65 -0.75 4.63 4.60 1jqbB1 HIS 2268 HB2 -0.08 0.06 0.11 -0.04 3.26 3.31 1jqbB1 HIS 2268 HB3 -0.02 -0.01 -0.01 -0.04 3.20 3.11 1jqbB1 HIS 2268 HD2 -0.09 0.07 0.00 -0.04 6.97 6.91 1jqbB1 HIS 2268 HE1 -0.03 -0.01 -0.19 -0.04 7.75 7.48 1jqbB1 GLY 2269 H 0.14 0.08 0.13 -0.55 8.43 8.23 1jqbB1 GLY 2269 HA2 0.22 0.30 0.89 -0.51 4.01 4.91 1jqbB1 GLY 2269 HA3 0.17 0.01 0.26 -0.51 4.01 3.94 1jqbB1 SER 2270 H 0.07 0.04 0.06 -0.55 8.46 8.10 1jqbB1 SER 2270 HA 0.03 0.29 1.02 -0.75 4.49 5.07 1jqbB1 SER 2270 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 1jqbB1 SER 2270 HB3 0.01 0.01 -0.09 -0.04 3.93 3.82 1jqbB1 GLY 2271 H 0.01 0.12 0.11 -0.55 8.43 8.13 1jqbB1 GLY 2271 HA2 0.00 0.00 0.39 -0.51 4.01 3.89 1jqbB1 GLY 2271 HA3 0.00 0.09 0.58 -0.51 4.01 4.17 1jqbB1 ASP 2272 H -0.01 0.08 0.15 -0.55 8.40 8.07 1jqbB1 ASP 2272 HA -0.01 0.22 0.64 -0.75 4.63 4.73 1jqbB1 ASP 2272 HB2 -0.01 -0.03 0.07 -0.04 2.71 2.70 1jqbB1 ASP 2272 HB3 -0.01 0.04 0.09 -0.04 2.70 2.77 1jqbB1 ALA 2273 H -0.03 0.09 -0.05 -0.55 8.40 7.86 1jqbB1 ALA 2273 HA -0.06 0.15 0.41 -0.75 4.34 4.09 1jqbB1 ALA 2273 HB3 -0.05 0.05 -0.09 -0.04 1.41 1.28 1jqbB1 LEU 2274 H -0.11 0.25 0.16 -0.55 8.37 8.13 1jqbB1 LEU 2274 HA -0.12 0.08 0.81 -0.75 4.35 4.37 1jqbB1 LEU 2274 HB2 -0.19 0.04 0.03 -0.04 1.64 1.48 1jqbB1 LEU 2274 HB3 -0.21 0.03 0.05 -0.04 1.64 1.46 1jqbB1 LEU 2274 HG -0.25 -0.03 -0.07 -0.04 1.64 1.25 1jqbB1 LEU 2274 HD13 -0.19 -0.01 -0.12 -0.04 0.93 0.57 1jqbB1 LEU 2274 HD23 -0.77 0.01 -0.01 -0.04 0.89 0.08 1jqbB1 LEU 2275 H -0.11 0.13 0.10 -0.55 8.37 7.94 1jqbB1 LEU 2275 HA -0.12 0.27 1.06 -0.75 4.35 4.81 1jqbB1 LEU 2275 HB2 -0.07 -0.07 0.00 -0.04 1.64 1.46 1jqbB1 LEU 2275 HB3 -0.07 0.04 -0.11 -0.04 1.64 1.46 1jqbB1 LEU 2275 HG -0.06 -0.04 -0.30 -0.04 1.64 1.20 1jqbB1 LEU 2275 HD13 -0.04 -0.00 -0.08 -0.04 0.93 0.77 1jqbB1 LEU 2275 HD23 -0.06 0.06 -0.16 -0.04 0.89 0.69 1jqbB1 ILE 2276 H -0.16 0.23 0.08 -0.55 8.25 7.84 1jqbB1 ILE 2276 HA -0.26 0.21 0.75 -0.75 4.18 4.12 1jqbB1 ILE 2276 HB -0.37 -0.03 0.08 -0.04 1.89 1.53 1jqbB1 ILE 2276 HG12 -0.52 0.06 -0.15 -0.04 1.49 0.83 1jqbB1 ILE 2276 HG13 -0.37 -0.07 -0.22 -0.04 1.21 0.51 1jqbB1 ILE 2276 HG23 -0.92 0.03 -0.23 -0.04 0.93 -0.23 1jqbB1 ILE 2276 HD13 -1.00 0.02 -0.05 -0.04 0.88 -0.19 1jqbB1 PRO 2277 HA -0.01 0.01 0.46 -0.51 4.44 4.38 1jqbB1 PRO 2277 HB2 0.01 -0.08 0.00 -0.04 2.28 2.17 1jqbB1 PRO 2277 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 1jqbB1 PRO 2277 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 1jqbB1 PRO 2277 HG3 -0.02 0.16 0.07 -0.04 2.03 2.21 1jqbB1 PRO 2277 HD2 -0.13 0.17 0.16 -0.04 3.68 3.84 1jqbB1 PRO 2277 HD3 -0.08 0.08 0.09 -0.04 3.65 3.69 1jqbB1 ARG 2278 H 0.03 0.15 0.20 -0.55 8.46 8.28 1jqbB1 ARG 2278 HA 0.18 0.13 0.25 -0.75 4.34 4.15 1jqbB1 ARG 2278 HB2 0.06 0.07 0.14 -0.04 1.90 2.13 1jqbB1 ARG 2278 HB3 0.05 -0.08 0.14 -0.04 1.80 1.87 1jqbB1 ARG 2278 HG2 0.07 -0.02 -0.25 -0.04 1.67 1.42 1jqbB1 ARG 2278 HG3 0.10 0.05 -0.02 -0.04 1.67 1.76 1jqbB1 ARG 2278 HD2 0.04 0.06 -0.02 -0.04 3.22 3.25 1jqbB1 ARG 2278 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 1jqbB1 VAL 2279 H 0.05 0.08 -0.06 -0.55 8.24 7.76 1jqbB1 VAL 2279 HA 0.04 0.09 0.40 -0.75 4.13 3.91 1jqbB1 VAL 2279 HB 0.03 -0.06 0.08 -0.04 2.12 2.13 1jqbB1 VAL 2279 HG13 0.02 0.04 -0.15 -0.04 0.97 0.84 1jqbB1 VAL 2279 HG23 0.02 0.01 0.03 -0.04 0.95 0.97 1jqbB1 GLU 2280 H 0.06 0.03 -0.19 -0.55 8.60 7.96 1jqbB1 GLU 2280 HA 0.06 0.14 0.39 -0.75 4.29 4.12 1jqbB1 GLU 2280 HB2 0.06 -0.06 -0.05 -0.04 2.09 2.00 1jqbB1 GLU 2280 HB3 0.07 0.23 -0.10 -0.04 1.99 2.15 1jqbB1 GLU 2280 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 1jqbB1 GLU 2280 HG3 0.03 0.08 0.01 -0.04 2.34 2.42 1jqbB1 TRP 2281 H 0.24 0.24 -0.66 -0.55 7.97 7.23 1jqbB1 TRP 2281 HA -0.01 0.25 0.66 -0.75 4.62 4.77 1jqbB1 TRP 2281 HB2 -0.02 0.09 -0.07 -0.04 3.23 3.19 1jqbB1 TRP 2281 HB3 -0.02 -0.07 0.02 -0.04 3.23 3.12 1jqbB1 TRP 2281 HD1 -0.01 0.13 0.02 -0.04 7.22 7.32 1jqbB1 TRP 2281 HE1 -0.02 0.59 0.10 -0.04 10.20 10.83 1jqbB1 TRP 2281 HE3 -0.03 -0.02 -0.08 -0.04 7.59 7.43 1jqbB1 TRP 2281 HZ2 -0.03 0.06 0.01 -0.04 7.44 7.43 1jqbB1 TRP 2281 HZ3 -0.03 0.01 -0.01 -0.04 7.13 7.06 1jqbB1 TRP 2281 HH2 -0.04 0.01 0.01 -0.04 7.19 7.14 1jqbB1 GLY 2282 H 0.07 0.40 -0.58 -0.55 8.43 7.78 1jqbB1 GLY 2282 HA2 -0.02 0.14 0.31 -0.51 4.01 3.93 1jqbB1 GLY 2282 HA3 -0.09 -0.00 0.31 -0.51 4.01 3.71 1jqbB1 CYS 2283 H 0.05 0.53 -0.13 -0.55 8.50 8.41 1jqbB1 CYS 2283 HA 0.05 -0.04 0.22 -0.75 4.58 4.06 1jqbB1 CYS 2283 HB2 -0.05 0.21 -0.04 -0.04 2.97 3.05 1jqbB1 CYS 2283 HB3 -0.02 -0.03 0.16 -0.04 2.97 3.04 1jqbB1 GLY 2284 H -0.24 0.49 -0.50 -0.55 8.43 7.64 1jqbB1 GLY 2284 HA2 -1.70 -0.01 0.29 -0.51 4.01 2.08 1jqbB1 GLY 2284 HA3 -0.38 0.08 0.60 -0.51 4.01 3.80 1jqbB1 MET 2285 H -0.38 0.38 -0.10 -0.55 8.47 7.82 1jqbB1 MET 2285 HA -0.42 0.14 0.87 -0.75 4.52 4.35 1jqbB1 MET 2285 HB2 -0.16 0.14 0.06 -0.04 2.15 2.15 1jqbB1 MET 2285 HB3 -0.16 -0.06 0.18 -0.04 2.03 1.95 1jqbB1 MET 2285 HG2 -0.19 0.03 -0.11 -0.04 2.63 2.32 1jqbB1 MET 2285 HG3 -0.18 0.07 -0.46 -0.04 2.56 1.94 1jqbB1 MET 2285 HE3 -0.06 0.01 -0.03 -0.04 2.10 1.98 1jqbB1 ALA 2286 H -0.51 0.22 -0.01 -0.55 8.40 7.56 1jqbB1 ALA 2286 HA -0.06 0.20 0.63 -0.75 4.34 4.35 1jqbB1 ALA 2286 HB3 -0.10 0.00 -0.09 -0.04 1.41 1.18 1jqbB1 HIS 2287 H -0.42 0.08 -0.46 -0.55 8.41 7.07 1jqbB1 HIS 2287 HA -0.10 0.02 0.20 -0.75 4.63 4.00 1jqbB1 HIS 2287 HB2 -0.05 0.12 -0.07 -0.04 3.26 3.22 1jqbB1 HIS 2287 HB3 -0.03 0.06 0.28 -0.04 3.20 3.47 1jqbB1 HIS 2287 HD2 -0.03 0.01 0.02 -0.04 6.97 6.92 1jqbB1 HIS 2287 HE1 -0.06 -0.01 -0.00 -0.04 7.75 7.63 1jqbB1 LYS 2288 H -0.10 -0.02 -0.39 -0.55 8.42 7.35 1jqbB1 LYS 2288 HA 0.13 0.41 0.71 -0.75 4.32 4.82 1jqbB1 LYS 2288 HB2 0.42 -0.16 0.06 -0.04 1.87 2.14 1jqbB1 LYS 2288 HB3 0.29 0.00 -0.07 -0.04 1.79 1.97 1jqbB1 LYS 2288 HG2 0.11 0.24 -0.14 -0.04 1.46 1.63 1jqbB1 LYS 2288 HG3 0.07 -0.08 -0.20 -0.04 1.46 1.21 1jqbB1 LYS 2288 HD2 0.26 -0.15 0.03 -0.04 1.69 1.79 1jqbB1 LYS 2288 HD3 0.18 -0.01 -0.03 -0.04 1.68 1.78 1jqbB1 LYS 2288 HE2 0.07 0.21 -0.44 -0.04 2.99 2.79 1jqbB1 LYS 2288 HE3 0.06 -0.21 -0.08 -0.04 2.99 2.72 1jqbB1 THR 2289 H 0.12 0.66 0.04 -0.55 8.28 8.55 1jqbB1 THR 2289 HA 0.18 -0.03 0.50 -0.75 4.39 4.28 1jqbB1 THR 2289 HB 0.08 0.11 0.13 -0.04 4.32 4.60 1jqbB1 THR 2289 HG23 0.07 -0.02 -0.18 -0.04 1.22 1.05 1jqbB1 ILE 2290 H 0.13 0.14 0.20 -0.55 8.25 8.17 1jqbB1 ILE 2290 HA 0.03 0.22 1.03 -0.75 4.18 4.70 1jqbB1 ILE 2290 HB -0.02 -0.05 0.14 -0.04 1.89 1.93 1jqbB1 ILE 2290 HG12 -0.05 0.00 -0.12 -0.04 1.49 1.29 1jqbB1 ILE 2290 HG13 0.10 0.15 -0.23 -0.04 1.21 1.19 1jqbB1 ILE 2290 HG23 -0.08 -0.02 -0.14 -0.04 0.93 0.65 1jqbB1 ILE 2290 HD13 -0.43 -0.03 -0.06 -0.04 0.88 0.32 1jqbB1 LYS 2291 H 0.01 0.81 0.42 -0.55 8.42 9.10 1jqbB1 LYS 2291 HA 0.01 0.16 0.95 -0.75 4.32 4.69 1jqbB1 LYS 2291 HB2 0.00 0.01 0.03 -0.04 1.87 1.87 1jqbB1 LYS 2291 HB3 0.01 -0.07 0.07 -0.04 1.79 1.77 1jqbB1 LYS 2291 HG2 0.04 -0.00 -0.16 -0.04 1.46 1.29 1jqbB1 LYS 2291 HG3 0.03 -0.00 -0.34 -0.04 1.46 1.11 1jqbB1 LYS 2291 HD2 0.01 0.27 -0.08 -0.04 1.69 1.85 1jqbB1 LYS 2291 HD3 0.03 -0.11 -0.02 -0.04 1.68 1.55 1jqbB1 LYS 2291 HE2 0.05 -0.10 -0.05 -0.04 2.99 2.84 1jqbB1 LYS 2291 HE3 0.04 0.00 -0.09 -0.04 2.99 2.90 1jqbB1 GLY 2292 H 0.02 0.28 0.14 -0.55 8.43 8.32 1jqbB1 GLY 2292 HA2 0.01 0.29 0.70 -0.51 4.01 4.51 1jqbB1 GLY 2292 HA3 0.01 -0.03 0.36 -0.51 4.01 3.84 1jqbB1 GLY 2293 H 0.05 0.51 0.23 -0.55 8.43 8.67 1jqbB1 GLY 2293 HA2 0.13 0.01 0.57 -0.51 4.01 4.22 1jqbB1 GLY 2293 HA3 0.20 0.07 0.29 -0.51 4.01 4.06 1jqbB1 LEU 2294 H 0.12 0.06 0.10 -0.55 8.37 8.11 1jqbB1 LEU 2294 HA -0.03 0.03 0.47 -0.75 4.35 4.06 1jqbB1 LEU 2294 HB2 -0.00 0.00 0.08 -0.04 1.64 1.68 1jqbB1 LEU 2294 HB3 -0.05 -0.08 0.09 -0.04 1.64 1.56 1jqbB1 LEU 2294 HG -0.10 0.27 -0.23 -0.04 1.64 1.53 1jqbB1 LEU 2294 HD13 -0.28 -0.04 0.01 -0.04 0.93 0.58 1jqbB1 LEU 2294 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1jqbB1 CYS 2295 H -0.09 0.02 0.12 -0.55 8.50 8.01 1jqbB1 CYS 2295 HA -0.23 0.15 0.34 -0.75 4.58 4.08 1jqbB1 CYS 2295 HB2 -0.07 0.10 -0.21 -0.04 2.97 2.75 1jqbB1 CYS 2295 HB3 -0.04 -0.07 0.04 -0.04 2.97 2.86 1jqbB1 PRO 2296 HA -0.12 -0.05 0.46 -0.51 4.44 4.23 1jqbB1 PRO 2296 HB2 -0.05 0.02 0.01 -0.04 2.28 2.22 1jqbB1 PRO 2296 HB3 -0.05 -0.02 0.11 -0.04 2.02 2.01 1jqbB1 PRO 2296 HG2 -0.22 0.06 0.07 -0.04 2.03 1.89 1jqbB1 PRO 2296 HG3 -0.52 0.05 0.06 -0.04 2.03 1.57 1jqbB1 PRO 2296 HD2 -0.21 0.12 0.18 -0.04 3.68 3.73 1jqbB1 PRO 2296 HD3 -1.05 0.14 0.20 -0.04 3.65 2.91 1jqbB1 GLY 2297 H 0.03 0.03 0.08 -0.55 8.43 8.03 1jqbB1 GLY 2297 HA2 0.06 0.14 0.82 -0.51 4.01 4.52 1jqbB1 GLY 2297 HA3 0.06 0.26 0.40 -0.51 4.01 4.23 1jqbB1 GLY 2298 H 0.17 0.45 0.28 -0.55 8.43 8.78 1jqbB1 GLY 2298 HA2 0.33 0.11 0.54 -0.51 4.01 4.49 1jqbB1 GLY 2298 HA3 0.46 0.06 0.71 -0.51 4.01 4.73 1jqbB1 ARG 2299 H 0.03 0.88 0.36 -0.55 8.46 9.18 1jqbB1 ARG 2299 HA 0.06 0.06 0.13 -0.75 4.34 3.82 1jqbB1 ARG 2299 HB2 0.05 -0.07 -0.21 -0.04 1.90 1.63 1jqbB1 ARG 2299 HB3 -0.06 -0.01 0.13 -0.04 1.80 1.83 1jqbB1 ARG 2299 HG2 0.02 -0.11 -0.26 -0.04 1.67 1.29 1jqbB1 ARG 2299 HG3 0.11 0.04 0.07 -0.04 1.67 1.85 1jqbB1 ARG 2299 HD2 0.25 0.09 0.09 -0.04 3.22 3.60 1jqbB1 ARG 2299 HD3 0.04 0.01 0.13 -0.04 3.22 3.35 1jqbB1 LEU 2300 H -0.08 0.15 -0.03 -0.55 8.37 7.87 1jqbB1 LEU 2300 HA -0.01 0.07 0.39 -0.75 4.35 4.05 1jqbB1 LEU 2300 HB2 -0.10 0.02 0.12 -0.04 1.64 1.63 1jqbB1 LEU 2300 HB3 -0.04 0.00 0.06 -0.04 1.64 1.63 1jqbB1 LEU 2300 HG 0.01 0.02 -0.19 -0.04 1.64 1.43 1jqbB1 LEU 2300 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 1jqbB1 LEU 2300 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.82 1jqbB1 ARG 2301 H 0.05 0.18 -0.29 -0.55 8.46 7.84 1jqbB1 ARG 2301 HA 0.05 0.03 0.32 -0.75 4.34 3.98 1jqbB1 ARG 2301 HB2 0.07 0.01 -0.04 -0.04 1.90 1.90 1jqbB1 ARG 2301 HB3 0.07 0.15 -0.23 -0.04 1.80 1.75 1jqbB1 ARG 2301 HG2 0.02 0.15 -0.32 -0.04 1.67 1.48 1jqbB1 ARG 2301 HG3 0.02 -0.04 -0.33 -0.04 1.67 1.28 1jqbB1 ARG 2301 HD2 0.05 -0.08 -0.00 -0.04 3.22 3.14 1jqbB1 ARG 2301 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.18 1jqbB1 ALA 2302 H 0.05 0.49 -0.32 -0.55 8.40 8.07 1jqbB1 ALA 2302 HA 0.02 -0.01 0.31 -0.75 4.34 3.91 1jqbB1 ALA 2302 HB3 0.05 0.02 -0.06 -0.04 1.41 1.38 1jqbB1 GLU 2303 H 0.04 0.72 -0.09 -0.55 8.60 8.72 1jqbB1 GLU 2303 HA 0.04 0.01 0.46 -0.75 4.29 4.04 1jqbB1 GLU 2303 HB2 0.03 0.08 0.13 -0.04 2.09 2.29 1jqbB1 GLU 2303 HB3 0.03 -0.05 0.03 -0.04 1.99 1.96 1jqbB1 GLU 2303 HG2 0.06 -0.09 0.07 -0.04 2.34 2.34 1jqbB1 GLU 2303 HG3 0.06 0.21 0.09 -0.04 2.34 2.66 1jqbB1 ARG 2304 H 0.04 0.64 -0.13 -0.55 8.46 8.46 1jqbB1 ARG 2304 HA 0.06 0.02 0.45 -0.75 4.34 4.13 1jqbB1 ARG 2304 HB2 0.05 0.13 0.15 -0.04 1.90 2.19 1jqbB1 ARG 2304 HB3 0.07 -0.01 -0.04 -0.04 1.80 1.77 1jqbB1 ARG 2304 HG2 0.05 -0.03 0.02 -0.04 1.67 1.67 1jqbB1 ARG 2304 HG3 0.04 0.00 0.03 -0.04 1.67 1.70 1jqbB1 ARG 2304 HD2 0.04 -0.02 -0.12 -0.04 3.22 3.08 1jqbB1 ARG 2304 HD3 0.05 0.02 -0.04 -0.04 3.22 3.20 1jqbB1 LEU 2305 H 0.03 0.57 -0.14 -0.55 8.37 8.28 1jqbB1 LEU 2305 HA 0.04 0.07 0.42 -0.75 4.35 4.13 1jqbB1 LEU 2305 HB2 -0.02 0.06 0.05 -0.04 1.64 1.69 1jqbB1 LEU 2305 HB3 -0.10 -0.09 -0.05 -0.04 1.64 1.35 1jqbB1 LEU 2305 HG 0.02 0.25 0.04 -0.04 1.64 1.91 1jqbB1 LEU 2305 HD13 -0.08 -0.03 -0.13 -0.04 0.93 0.65 1jqbB1 LEU 2305 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 1jqbB1 ARG 2306 H 0.02 0.59 -0.18 -0.55 8.46 8.34 1jqbB1 ARG 2306 HA -0.00 -0.04 0.40 -0.75 4.34 3.95 1jqbB1 ARG 2306 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 1jqbB1 ARG 2306 HB3 0.02 0.11 0.22 -0.04 1.80 2.10 1jqbB1 ARG 2306 HG2 -0.02 -0.06 -0.29 -0.04 1.67 1.26 1jqbB1 ARG 2306 HG3 -0.00 -0.07 0.03 -0.04 1.67 1.58 1jqbB1 ARG 2306 HD2 0.01 -0.01 0.03 -0.04 3.22 3.20 1jqbB1 ARG 2306 HD3 0.03 0.04 -0.02 -0.04 3.22 3.23 1jqbB1 ASP 2307 H 0.03 0.63 -0.23 -0.55 8.40 8.29 1jqbB1 ASP 2307 HA -0.10 -0.02 0.45 -0.75 4.63 4.20 1jqbB1 ASP 2307 HB2 0.11 0.15 0.12 -0.04 2.71 3.05 1jqbB1 ASP 2307 HB3 0.18 -0.05 0.05 -0.04 2.70 2.83 1jqbB1 MET 2308 H 0.08 0.39 -0.35 -0.55 8.47 8.05 1jqbB1 MET 2308 HA 0.19 0.06 0.39 -0.75 4.52 4.40 1jqbB1 MET 2308 HB2 0.11 0.16 0.15 -0.04 2.15 2.53 1jqbB1 MET 2308 HB3 0.17 -0.07 -0.05 -0.04 2.03 2.04 1jqbB1 MET 2308 HG2 0.15 -0.02 0.02 -0.04 2.63 2.74 1jqbB1 MET 2308 HG3 0.14 0.21 0.06 -0.04 2.56 2.93 1jqbB1 MET 2308 HE3 0.19 0.01 -0.05 -0.04 2.10 2.20 1jqbB1 VAL 2309 H 0.03 0.47 -0.25 -0.55 8.24 7.94 1jqbB1 VAL 2309 HA 0.06 0.03 0.51 -0.75 4.13 3.97 1jqbB1 VAL 2309 HB -0.00 0.17 0.13 -0.04 2.12 2.38 1jqbB1 VAL 2309 HG13 0.02 -0.03 -0.06 -0.04 0.97 0.87 1jqbB1 VAL 2309 HG23 -0.00 0.05 -0.02 -0.04 0.95 0.94 1jqbB1 VAL 2310 H -0.06 0.46 -0.12 -0.55 8.24 7.96 1jqbB1 VAL 2310 HA -0.09 -0.02 0.42 -0.75 4.13 3.69 1jqbB1 VAL 2310 HB -0.40 0.11 0.19 -0.04 2.12 1.97 1jqbB1 VAL 2310 HG13 -0.40 -0.02 -0.09 -0.04 0.97 0.42 1jqbB1 VAL 2310 HG23 -0.11 0.03 0.01 -0.04 0.95 0.84 1jqbB1 TYR 2311 H -0.01 0.54 -0.26 -0.55 8.29 8.01 1jqbB1 TYR 2311 HA 0.03 0.10 0.66 -0.75 4.56 4.60 1jqbB1 TYR 2311 HB2 0.04 0.05 0.10 -0.04 3.06 3.21 1jqbB1 TYR 2311 HB3 0.03 -0.03 0.16 -0.04 2.98 3.10 1jqbB1 TYR 2311 HD2 0.03 0.04 -0.06 -0.04 7.15 7.12 1jqbB1 TYR 2311 HE2 0.02 -0.04 -0.03 -0.04 6.85 6.76 1jqbB1 ASN 2312 H 0.07 0.34 -0.85 -0.55 8.53 7.55 1jqbB1 ASN 2312 HA 0.08 0.03 0.27 -0.75 4.76 4.40 1jqbB1 ASN 2312 HB2 0.09 0.12 -0.22 -0.04 2.88 2.83 1jqbB1 ASN 2312 HB3 0.08 -0.07 0.13 -0.04 2.79 2.88 1jqbB1 ASN 2312 HD21 0.05 -0.05 -0.02 -0.04 7.03 6.97 1jqbB1 ASN 2312 HD22 0.06 -0.00 -0.09 -0.04 7.74 7.67 1jqbB1 ARG 2313 H 0.13 0.70 -0.07 -0.55 8.46 8.66 1jqbB1 ARG 2313 HA 0.09 0.14 0.55 -0.75 4.34 4.37 1jqbB1 ARG 2313 HB2 0.15 -0.08 -0.01 -0.04 1.90 1.93 1jqbB1 ARG 2313 HB3 0.11 -0.01 0.05 -0.04 1.80 1.90 1jqbB1 ARG 2313 HG2 0.17 0.06 -0.00 -0.04 1.67 1.85 1jqbB1 ARG 2313 HG3 0.12 -0.07 0.02 -0.04 1.67 1.70 1jqbB1 ARG 2313 HD2 0.06 -0.02 0.02 -0.04 3.22 3.24 1jqbB1 ARG 2313 HD3 0.10 0.18 -0.19 -0.04 3.22 3.27 1jqbB1 VAL 2314 H 0.13 0.18 -0.18 -0.55 8.24 7.82 1jqbB1 VAL 2314 HA 0.18 0.19 0.55 -0.75 4.13 4.30 1jqbB1 VAL 2314 HB 0.27 0.14 -0.33 -0.04 2.12 2.17 1jqbB1 VAL 2314 HG13 0.11 -0.04 -0.22 -0.04 0.97 0.77 1jqbB1 VAL 2314 HG23 0.23 0.00 -0.16 -0.04 0.95 0.99 1jqbB1 ASP 2315 H 0.33 0.28 0.02 -0.55 8.40 8.49 1jqbB1 ASP 2315 HA 0.16 0.11 0.74 -0.75 4.63 4.90 1jqbB1 ASP 2315 HB2 0.26 0.13 0.03 -0.04 2.71 3.08 1jqbB1 ASP 2315 HB3 0.52 0.05 0.16 -0.04 2.70 3.39 1jqbB1 LEU 2316 H 0.12 0.26 0.09 -0.55 8.37 8.30 1jqbB1 LEU 2316 HA 0.19 0.18 0.51 -0.75 4.35 4.48 1jqbB1 LEU 2316 HB2 0.05 -0.02 0.02 -0.04 1.64 1.65 1jqbB1 LEU 2316 HB3 0.04 -0.03 0.07 -0.04 1.64 1.67 1jqbB1 LEU 2316 HG 0.05 0.11 -0.14 -0.04 1.64 1.62 1jqbB1 LEU 2316 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1jqbB1 LEU 2316 HD23 -0.02 0.00 -0.19 -0.04 0.89 0.64 1jqbB1 SER 2317 H 0.08 0.13 -0.22 -0.55 8.46 7.90 1jqbB1 SER 2317 HA 0.02 0.03 0.35 -0.75 4.49 4.13 1jqbB1 SER 2317 HB2 -0.02 0.06 0.04 -0.04 3.95 3.98 1jqbB1 SER 2317 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 1jqbB1 LYS 2318 H 0.03 0.21 -0.42 -0.55 8.42 7.69 1jqbB1 LYS 2318 HA -0.14 0.12 0.35 -0.75 4.32 3.90 1jqbB1 LYS 2318 HB2 -0.08 0.07 -0.04 -0.04 1.87 1.78 1jqbB1 LYS 2318 HB3 -0.31 0.00 0.03 -0.04 1.79 1.47 1jqbB1 LYS 2318 HG2 -0.48 -0.13 -0.05 -0.04 1.46 0.76 1jqbB1 LYS 2318 HG3 -1.83 0.09 -0.02 -0.04 1.46 -0.33 1jqbB1 LYS 2318 HD2 -0.80 0.02 -0.02 -0.04 1.69 0.85 1jqbB1 LYS 2318 HD3 -0.43 -0.01 -0.05 -0.04 1.68 1.16 1jqbB1 LYS 2318 HE2 -1.90 0.06 -0.03 -0.04 2.99 1.08 1jqbB1 LYS 2318 HE3 -0.56 0.00 -0.03 -0.04 2.99 2.36 1jqbB1 LEU 2319 H 0.11 0.35 -0.48 -0.55 8.37 7.80 1jqbB1 LEU 2319 HA 0.10 0.08 0.52 -0.75 4.35 4.30 1jqbB1 LEU 2319 HB2 0.06 0.17 0.03 -0.04 1.64 1.85 1jqbB1 LEU 2319 HB3 0.05 -0.13 0.00 -0.04 1.64 1.52 1jqbB1 LEU 2319 HG 0.18 0.03 -0.06 -0.04 1.64 1.76 1jqbB1 LEU 2319 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.82 1jqbB1 LEU 2319 HD23 0.09 -0.02 -0.07 -0.04 0.89 0.85 1jqbB1 VAL 2320 H 0.02 0.32 -0.27 -0.55 8.24 7.76 1jqbB1 VAL 2320 HA 0.02 0.13 0.85 -0.75 4.13 4.38 1jqbB1 VAL 2320 HB -0.01 0.07 0.09 -0.04 2.12 2.23 1jqbB1 VAL 2320 HG13 -0.03 -0.03 -0.21 -0.04 0.97 0.66 1jqbB1 VAL 2320 HG23 0.01 -0.02 -0.21 -0.04 0.95 0.69 1jqbB1 THR 2321 H 0.05 0.33 0.37 -0.55 8.28 8.48 1jqbB1 THR 2321 HA -0.08 0.24 0.87 -0.75 4.39 4.67 1jqbB1 THR 2321 HB -0.04 0.12 0.18 -0.04 4.32 4.54 1jqbB1 THR 2321 HG23 0.02 0.03 -0.12 -0.04 1.22 1.10 1jqbB1 HIS 2322 H 0.04 0.24 0.22 -0.55 8.41 8.37 1jqbB1 HIS 2322 HA -0.22 0.21 0.91 -0.75 4.63 4.77 1jqbB1 HIS 2322 HB2 -0.19 -0.09 0.13 -0.04 3.26 3.07 1jqbB1 HIS 2322 HB3 -0.55 0.00 -0.04 -0.04 3.20 2.57 1jqbB1 HIS 2322 HD2 -0.06 -0.02 -0.06 -0.04 6.97 6.79 1jqbB1 HIS 2322 HE1 -0.02 0.11 -0.44 -0.04 7.75 7.35 1jqbB1 VAL 2323 H -0.24 0.27 0.09 -0.55 8.24 7.81 1jqbB1 VAL 2323 HA -0.15 0.30 1.13 -0.75 4.13 4.65 1jqbB1 VAL 2323 HB -0.03 0.01 0.13 -0.04 2.12 2.19 1jqbB1 VAL 2323 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.79 1jqbB1 VAL 2323 HG23 -0.05 -0.01 -0.17 -0.04 0.95 0.68 1jqbB1 TYR 2324 H -0.05 0.70 0.39 -0.55 8.29 8.78 1jqbB1 TYR 2324 HA 0.01 0.19 0.91 -0.75 4.56 4.92 1jqbB1 TYR 2324 HB2 0.01 -0.05 0.06 -0.04 3.06 3.03 1jqbB1 TYR 2324 HB3 -0.08 -0.02 -0.03 -0.04 2.98 2.81 1jqbB1 TYR 2324 HD2 -0.13 0.02 -0.11 -0.04 7.15 6.89 1jqbB1 TYR 2324 HE2 -0.06 0.00 -0.09 -0.04 6.85 6.66 1jqbB1 HIS 2325 H 0.33 0.21 0.10 -0.55 8.41 8.50 1jqbB1 HIS 2325 HA 0.12 0.31 1.00 -0.75 4.63 5.31 1jqbB1 HIS 2325 HB2 0.09 -0.04 0.22 -0.04 3.26 3.49 1jqbB1 HIS 2325 HB3 0.08 0.05 0.13 -0.04 3.20 3.41 1jqbB1 HIS 2325 HD2 0.04 0.05 0.03 -0.04 6.97 7.04 1jqbB1 HIS 2325 HE1 -0.00 -0.02 -0.08 -0.04 7.75 7.60 1jqbB1 GLY 2326 H 0.16 0.24 -0.30 -0.55 8.43 7.98 1jqbB1 GLY 2326 HA2 0.10 0.08 0.37 -0.51 4.01 4.05 1jqbB1 GLY 2326 HA3 0.08 0.10 0.55 -0.51 4.01 4.23 1jqbB1 PHE 2327 H 0.17 0.25 0.11 -0.55 8.34 8.32 1jqbB1 PHE 2327 HA 0.04 0.09 0.31 -0.75 4.62 4.31 1jqbB1 PHE 2327 HB2 -0.02 0.05 0.11 -0.04 3.15 3.25 1jqbB1 PHE 2327 HB3 -0.08 0.00 0.10 -0.04 3.06 3.04 1jqbB1 PHE 2327 HD2 -0.05 -0.01 -0.04 -0.04 7.28 7.14 1jqbB1 PHE 2327 HE2 0.03 0.03 -0.15 -0.04 7.38 7.25 1jqbB1 PHE 2327 HZ 0.39 0.07 -0.15 -0.04 7.32 7.59 1jqbB1 ASP 2328 H -0.16 0.11 -0.25 -0.55 8.40 7.55 1jqbB1 ASP 2328 HA -0.27 0.13 0.52 -0.75 4.63 4.25 1jqbB1 ASP 2328 HB2 -0.34 0.04 -0.00 -0.04 2.71 2.36 1jqbB1 ASP 2328 HB3 -0.26 0.02 0.05 -0.04 2.70 2.47 1jqbB1 HIS 2329 H -0.20 0.34 -0.39 -0.55 8.41 7.61 1jqbB1 HIS 2329 HA -0.22 0.05 0.35 -0.75 4.63 4.05 1jqbB1 HIS 2329 HB2 -0.09 0.18 -0.07 -0.04 3.26 3.24 1jqbB1 HIS 2329 HB3 -0.56 -0.04 0.08 -0.04 3.20 2.64 1jqbB1 HIS 2329 HD2 0.07 0.00 -0.44 -0.04 6.97 6.56 1jqbB1 HIS 2329 HE1 -0.05 0.04 -0.04 -0.04 7.75 7.66 1jqbB1 ILE 2330 H -0.12 0.24 -1.04 -0.55 8.25 6.78 1jqbB1 ILE 2330 HA -0.35 0.08 0.42 -0.75 4.18 3.58 1jqbB1 ILE 2330 HB -0.57 0.02 0.06 -0.04 1.89 1.36 1jqbB1 ILE 2330 HG12 -0.24 -0.06 -0.07 -0.04 1.49 1.08 1jqbB1 ILE 2330 HG13 -0.11 0.18 -0.05 -0.04 1.21 1.19 1jqbB1 ILE 2330 HG23 -1.10 -0.01 -0.13 -0.04 0.93 -0.35 1jqbB1 ILE 2330 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.80 1jqbB1 GLU 2331 H -0.49 0.34 0.01 -0.55 8.60 7.91 1jqbB1 GLU 2331 HA -1.38 0.07 0.39 -0.75 4.29 2.61 1jqbB1 GLU 2331 HB2 -1.11 -0.01 0.08 -0.04 2.09 1.01 1jqbB1 GLU 2331 HB3 -0.24 0.07 0.09 -0.04 1.99 1.87 1jqbB1 GLU 2331 HG2 -0.10 0.02 -0.27 -0.04 2.34 1.95 1jqbB1 GLU 2331 HG3 -0.09 -0.02 -0.01 -0.04 2.34 2.18 1jqbB1 GLU 2332 H -0.25 0.12 -0.35 -0.55 8.60 7.57 1jqbB1 GLU 2332 HA -0.12 0.10 0.40 -0.75 4.29 3.91 1jqbB1 GLU 2332 HB2 -0.12 0.02 0.02 -0.04 2.09 1.97 1jqbB1 GLU 2332 HB3 -0.29 0.04 0.04 -0.04 1.99 1.74 1jqbB1 GLU 2332 HG2 -0.29 0.02 -0.33 -0.04 2.34 1.69 1jqbB1 GLU 2332 HG3 -0.12 0.01 -0.04 -0.04 2.34 2.14 1jqbB1 ALA 2333 H -0.27 0.43 -0.23 -0.55 8.40 7.78 1jqbB1 ALA 2333 HA 0.02 0.05 0.35 -0.75 4.34 4.00 1jqbB1 ALA 2333 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1jqbB1 LEU 2334 H -0.25 0.58 -0.18 -0.55 8.37 7.97 1jqbB1 LEU 2334 HA -0.02 -0.01 0.37 -0.75 4.35 3.94 1jqbB1 LEU 2334 HB2 -0.21 0.06 0.09 -0.04 1.64 1.54 1jqbB1 LEU 2334 HB3 -0.10 0.09 0.06 -0.04 1.64 1.65 1jqbB1 LEU 2334 HG 0.14 0.02 -0.18 -0.04 1.64 1.58 1jqbB1 LEU 2334 HD13 0.13 -0.03 0.02 -0.04 0.93 1.00 1jqbB1 LEU 2334 HD23 0.30 0.01 -0.10 -0.04 0.89 1.06 1jqbB1 LEU 2335 H -0.06 0.47 -0.26 -0.55 8.37 7.98 1jqbB1 LEU 2335 HA 0.10 0.04 0.50 -0.75 4.35 4.24 1jqbB1 LEU 2335 HB2 -0.02 0.13 0.13 -0.04 1.64 1.84 1jqbB1 LEU 2335 HB3 0.01 -0.04 0.07 -0.04 1.64 1.63 1jqbB1 LEU 2335 HG 0.04 0.18 0.10 -0.04 1.64 1.92 1jqbB1 LEU 2335 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 1jqbB1 LEU 2335 HD23 0.22 -0.01 -0.01 -0.04 0.89 1.05 1jqbB1 LEU 2336 H -0.04 0.41 -0.37 -0.55 8.37 7.82 1jqbB1 LEU 2336 HA -0.03 -0.01 0.37 -0.75 4.35 3.92 1jqbB1 LEU 2336 HB2 -0.02 0.14 0.09 -0.04 1.64 1.80 1jqbB1 LEU 2336 HB3 -0.02 0.24 0.14 -0.04 1.64 1.96 1jqbB1 LEU 2336 HG 0.01 -0.05 -0.06 -0.04 1.64 1.50 1jqbB1 LEU 2336 HD13 -0.28 -0.01 -0.15 -0.04 0.93 0.45 1jqbB1 LEU 2336 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.77 1jqbB1 MET 2337 H 0.00 0.30 -0.69 -0.55 8.47 7.53 1jqbB1 MET 2337 HA -0.01 0.09 0.55 -0.75 4.52 4.39 1jqbB1 MET 2337 HB2 0.03 0.24 0.10 -0.04 2.15 2.48 1jqbB1 MET 2337 HB3 0.02 -0.11 -0.05 -0.04 2.03 1.85 1jqbB1 MET 2337 HG2 -0.00 0.11 -0.08 -0.04 2.63 2.62 1jqbB1 MET 2337 HG3 0.01 -0.13 -0.23 -0.04 2.56 2.17 1jqbB1 MET 2337 HE3 -0.01 0.02 -0.01 -0.04 2.10 2.05 1jqbB1 LYS 2338 H 0.02 0.31 -0.32 -0.55 8.42 7.88 1jqbB1 LYS 2338 HA 0.04 0.09 0.71 -0.75 4.32 4.40 1jqbB1 LYS 2338 HB2 0.08 -0.05 0.14 -0.04 1.87 2.00 1jqbB1 LYS 2338 HB3 -0.06 0.07 0.26 -0.04 1.79 2.02 1jqbB1 LYS 2338 HG2 -0.19 0.03 -0.20 -0.04 1.46 1.06 1jqbB1 LYS 2338 HG3 -0.20 -0.02 0.05 -0.04 1.46 1.25 1jqbB1 LYS 2338 HD2 -0.93 0.01 0.01 -0.04 1.69 0.74 1jqbB1 LYS 2338 HD3 -1.58 -0.04 0.04 -0.04 1.68 0.05 1jqbB1 LYS 2338 HE2 -0.20 -0.00 0.06 -0.04 2.99 2.80 1jqbB1 LYS 2338 HE3 -0.25 0.01 -0.02 -0.04 2.99 2.69 1jqbB1 ASP 2339 H -0.03 0.52 0.14 -0.55 8.40 8.48 1jqbB1 ASP 2339 HA -0.04 0.05 0.36 -0.75 4.63 4.24 1jqbB1 ASP 2339 HB2 -0.03 0.01 -0.03 -0.04 2.71 2.62 1jqbB1 ASP 2339 HB3 -0.03 -0.03 0.06 -0.04 2.70 2.66 1jqbB1 LYS 2340 H -0.01 -0.03 -1.09 -0.55 8.42 6.74 1jqbB1 LYS 2340 HA -0.02 0.12 0.31 -0.75 4.32 3.98 1jqbB1 LYS 2340 HB2 0.01 -0.05 0.04 -0.04 1.87 1.83 1jqbB1 LYS 2340 HB3 0.01 0.09 -0.04 -0.04 1.79 1.81 1jqbB1 LYS 2340 HG2 0.00 0.17 -0.50 -0.04 1.46 1.09 1jqbB1 LYS 2340 HG3 0.01 -0.06 -0.05 -0.04 1.46 1.33 1jqbB1 LYS 2340 HD2 0.03 -0.08 0.00 -0.04 1.69 1.60 1jqbB1 LYS 2340 HD3 0.03 -0.12 0.02 -0.04 1.68 1.57 1jqbB1 LYS 2340 HE2 0.03 0.13 0.08 -0.04 2.99 3.19 1jqbB1 LYS 2340 HE3 0.03 0.24 0.12 -0.04 2.99 3.34 1jqbB1 PRO 2341 HA 0.00 0.13 0.52 -0.51 4.44 4.59 1jqbB1 PRO 2341 HB2 0.01 -0.13 -0.02 -0.04 2.28 2.11 1jqbB1 PRO 2341 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1jqbB1 PRO 2341 HG2 -0.04 0.01 -0.01 -0.04 2.03 1.95 1jqbB1 PRO 2341 HG3 -0.01 0.08 -0.07 -0.04 2.03 1.99 1jqbB1 PRO 2341 HD2 -0.08 0.05 0.12 -0.04 3.68 3.72 1jqbB1 PRO 2341 HD3 -0.04 0.20 -0.07 -0.04 3.65 3.69 1jqbB1 LYS 2342 H 0.02 0.15 0.19 -0.55 8.42 8.23 1jqbB1 LYS 2342 HA 0.03 0.16 0.54 -0.75 4.32 4.29 1jqbB1 LYS 2342 HB2 0.02 0.01 0.15 -0.04 1.87 2.00 1jqbB1 LYS 2342 HB3 0.02 -0.04 0.12 -0.04 1.79 1.85 1jqbB1 LYS 2342 HG2 0.02 0.06 0.09 -0.04 1.46 1.58 1jqbB1 LYS 2342 HG3 0.01 0.02 0.08 -0.04 1.46 1.53 1jqbB1 LYS 2342 HD2 0.02 -0.06 0.11 -0.04 1.69 1.72 1jqbB1 LYS 2342 HD3 0.03 0.02 0.09 -0.04 1.68 1.77 1jqbB1 LYS 2342 HE2 0.02 0.08 0.03 -0.04 2.99 3.07 1jqbB1 LYS 2342 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 1jqbB1 ASP 2343 H 0.05 0.05 -0.25 -0.55 8.40 7.70 1jqbB1 ASP 2343 HA 0.04 0.16 0.77 -0.75 4.63 4.84 1jqbB1 ASP 2343 HB2 0.04 0.06 0.14 -0.04 2.71 2.90 1jqbB1 ASP 2343 HB3 0.04 -0.02 0.01 -0.04 2.70 2.68 1jqbB1 LEU 2344 H 0.05 0.31 -0.43 -0.55 8.37 7.75 1jqbB1 LEU 2344 HA 0.19 0.15 0.90 -0.75 4.35 4.84 1jqbB1 LEU 2344 HB2 -0.27 -0.03 -0.13 -0.04 1.64 1.17 1jqbB1 LEU 2344 HB3 -0.05 0.13 -0.00 -0.04 1.64 1.68 1jqbB1 LEU 2344 HG -0.02 0.08 -0.76 -0.04 1.64 0.90 1jqbB1 LEU 2344 HD13 -0.15 -0.07 -0.31 -0.04 0.93 0.36 1jqbB1 LEU 2344 HD23 -0.10 -0.01 -0.13 -0.04 0.89 0.62 1jqbB1 ILE 2345 H 0.09 0.07 0.10 -0.55 8.25 7.95 1jqbB1 ILE 2345 HA 0.04 0.11 0.86 -0.75 4.18 4.43 1jqbB1 ILE 2345 HB 0.05 0.11 0.19 -0.04 1.89 2.20 1jqbB1 ILE 2345 HG12 0.05 -0.05 -0.13 -0.04 1.49 1.32 1jqbB1 ILE 2345 HG13 0.05 -0.04 -0.36 -0.04 1.21 0.81 1jqbB1 ILE 2345 HG23 0.06 -0.03 -0.01 -0.04 0.93 0.90 1jqbB1 ILE 2345 HD13 0.06 0.06 -0.12 -0.04 0.88 0.83 1jqbB1 LYS 2346 H 0.05 0.27 0.38 -0.55 8.42 8.56 1jqbB1 LYS 2346 HA 0.01 0.16 0.91 -0.75 4.32 4.64 1jqbB1 LYS 2346 HB2 0.02 0.22 -0.00 -0.04 1.87 2.07 1jqbB1 LYS 2346 HB3 0.01 0.03 -0.04 -0.04 1.79 1.75 1jqbB1 LYS 2346 HG2 0.02 -0.06 -0.29 -0.04 1.46 1.09 1jqbB1 LYS 2346 HG3 0.01 -0.04 -0.05 -0.04 1.46 1.35 1jqbB1 LYS 2346 HD2 0.00 0.12 0.22 -0.04 1.69 1.98 1jqbB1 LYS 2346 HD3 -0.00 -0.15 0.07 -0.04 1.68 1.56 1jqbB1 LYS 2346 HE2 -0.00 -0.06 -0.02 -0.04 2.99 2.86 1jqbB1 LYS 2346 HE3 0.00 0.08 0.03 -0.04 2.99 3.07 1jqbB1 ALA 2347 H 0.01 0.24 0.20 -0.55 8.40 8.30 1jqbB1 ALA 2347 HA -0.00 0.20 1.10 -0.75 4.34 4.88 1jqbB1 ALA 2347 HB3 0.02 -0.00 0.03 -0.04 1.41 1.41 1jqbB1 VAL 2348 H -0.06 0.84 0.45 -0.55 8.24 8.93 1jqbB1 VAL 2348 HA 0.02 0.32 1.15 -0.75 4.13 4.87 1jqbB1 VAL 2348 HB -0.03 -0.03 0.12 -0.04 2.12 2.13 1jqbB1 VAL 2348 HG13 -0.01 -0.02 -0.26 -0.04 0.97 0.64 1jqbB1 VAL 2348 HG23 0.00 0.00 -0.20 -0.04 0.95 0.71 1jqbB1 VAL 2349 H 0.05 0.63 0.29 -0.55 8.24 8.67 1jqbB1 VAL 2349 HA 0.13 0.15 0.95 -0.75 4.13 4.60 1jqbB1 VAL 2349 HB 0.05 -0.04 0.10 -0.04 2.12 2.18 1jqbB1 VAL 2349 HG13 0.11 -0.04 -0.33 -0.04 0.97 0.67 1jqbB1 VAL 2349 HG23 0.11 -0.01 -0.23 -0.04 0.95 0.77 1jqbB1 ILE 2350 H -0.07 0.92 0.30 -0.55 8.25 8.85 1jqbB1 ILE 2350 HA -0.02 0.16 0.98 -0.75 4.18 4.54 1jqbB1 ILE 2350 HB -0.52 0.01 0.26 -0.04 1.89 1.61 1jqbB1 ILE 2350 HG12 -0.07 -0.01 -0.09 -0.04 1.49 1.27 1jqbB1 ILE 2350 HG13 -0.16 -0.00 -0.11 -0.04 1.21 0.90 1jqbB1 ILE 2350 HG23 -0.08 0.04 -0.00 -0.04 0.93 0.85 1jqbB1 ILE 2350 HD13 -0.14 -0.02 -0.02 -0.04 0.88 0.65 1jqbB1 LEU 2351 H 0.06 0.24 -0.20 -0.55 8.37 7.92 1jqbB1 LEU 2351 HA 0.10 -0.08 0.27 -0.75 4.35 3.88 1jqbB1 LEU 2351 HB2 0.12 -0.03 0.02 -0.04 1.64 1.70 1jqbB1 LEU 2351 HB3 0.25 -0.08 -0.20 -0.04 1.64 1.58 1jqbB1 LEU 2351 HG 0.03 0.20 -0.12 -0.04 1.64 1.71 1jqbB1 LEU 2351 HD13 0.09 0.01 -0.04 -0.04 0.93 0.95 1jqbB1 LEU 2351 HD23 0.14 -0.02 -0.28 -0.04 0.89 0.68