============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 24 1.000 17.695 138.920 103.754 -99.200 -91.000 TRP 27 1.040 16.809 137.871 96.770 -99.200 -91.000 TRP6 27 1.020 18.367 137.840 98.548 -99.200 -91.000 PHE 35 1.000 2.964 130.032 94.950 -99.200 -91.000 HIS 52 0.900 24.363 121.854 117.040 -99.200 -91.000 TYR 58 0.840 11.722 124.628 118.093 -99.200 -91.000 PHE 70 1.000 11.558 126.943 113.091 -99.200 -91.000 PHE 72 1.000 4.815 131.604 113.129 -99.200 -91.000 HIS 107 0.900 23.735 128.420 98.997 -99.200 -91.000 TRP 108 1.040 23.340 135.265 102.086 -99.200 -91.000 TRP6 108 1.020 22.322 135.219 104.216 -99.200 -91.000 HIS 110 0.900 18.603 127.277 96.249 -99.200 -91.000 HIS 114 0.900 14.629 124.487 99.786 -99.200 -91.000 HIS 118 0.900 10.898 123.207 102.745 -99.200 -91.000 TYR 122 0.840 4.818 124.795 96.729 -99.200 -91.000 HIS 124 0.900 13.332 119.447 100.393 -99.200 -91.000 TYR 146 0.840 20.100 136.062 92.314 -99.200 -91.000 TYR 150 0.840 17.202 122.952 92.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xm5B1 MET 2001 HA 0.01 -0.03 0.13 -0.75 4.52 3.88 1xm5B1 MET 2001 HB2 0.00 -0.00 0.05 -0.04 2.15 2.16 1xm5B1 MET 2001 HB3 0.01 0.02 0.01 -0.04 2.03 2.02 1xm5B1 MET 2001 HG2 0.01 -0.01 0.15 -0.04 2.63 2.73 1xm5B1 MET 2001 HG3 0.00 0.03 0.05 -0.04 2.56 2.60 1xm5B1 MET 2001 HE3 0.00 0.03 0.03 -0.04 2.10 2.13 1xm5B1 SER 2002 H 0.01 0.10 0.05 -0.55 8.46 8.07 1xm5B1 SER 2002 HA 0.02 0.19 0.85 -0.75 4.49 4.79 1xm5B1 SER 2002 HB2 0.01 -0.04 0.05 -0.04 3.95 3.93 1xm5B1 SER 2002 HB3 0.01 -0.05 0.22 -0.04 3.93 4.07 1xm5B1 GLN 2003 H 0.02 0.23 0.15 -0.55 8.47 8.32 1xm5B1 GLN 2003 HA 0.03 0.18 0.90 -0.75 4.36 4.71 1xm5B1 GLN 2003 HB2 0.02 -0.02 -0.11 -0.04 2.15 1.99 1xm5B1 GLN 2003 HB3 0.02 -0.04 0.06 -0.04 2.02 2.01 1xm5B1 GLN 2003 HG2 0.01 -0.04 -0.09 -0.04 2.40 2.25 1xm5B1 GLN 2003 HG3 0.01 -0.01 -0.33 -0.04 2.39 2.03 1xm5B1 GLN 2003 HE21 0.01 0.13 0.00 -0.04 6.97 7.07 1xm5B1 GLN 2003 HE22 0.01 -0.05 -0.14 -0.04 7.69 7.47 1xm5B1 VAL 2004 H 0.03 0.15 0.11 -0.55 8.24 7.99 1xm5B1 VAL 2004 HA 0.04 0.33 0.87 -0.75 4.13 4.61 1xm5B1 VAL 2004 HB 0.06 -0.07 0.03 -0.04 2.12 2.10 1xm5B1 VAL 2004 HG13 0.05 -0.00 -0.29 -0.04 0.97 0.69 1xm5B1 VAL 2004 HG23 0.07 0.03 -0.17 -0.04 0.95 0.83 1xm5B1 ILE 2005 H 0.03 0.54 0.29 -0.55 8.25 8.56 1xm5B1 ILE 2005 HA 0.02 0.01 0.51 -0.75 4.18 3.97 1xm5B1 ILE 2005 HB 0.02 -0.05 0.15 -0.04 1.89 1.97 1xm5B1 ILE 2005 HG12 0.02 -0.02 0.00 -0.04 1.49 1.45 1xm5B1 ILE 2005 HG13 0.02 -0.01 -0.01 -0.04 1.21 1.17 1xm5B1 ILE 2005 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 1xm5B1 ILE 2005 HD13 0.02 0.02 0.06 -0.04 0.88 0.94 1xm5B1 LEU 2006 H 0.01 0.14 0.28 -0.55 8.37 8.26 1xm5B1 LEU 2006 HA 0.01 0.30 0.99 -0.75 4.35 4.90 1xm5B1 LEU 2006 HB2 0.03 0.06 -0.01 -0.04 1.64 1.68 1xm5B1 LEU 2006 HB3 0.01 -0.01 0.17 -0.04 1.64 1.77 1xm5B1 LEU 2006 HG -0.02 -0.14 -0.37 -0.04 1.64 1.07 1xm5B1 LEU 2006 HD13 -0.04 -0.02 -0.14 -0.04 0.93 0.68 1xm5B1 LEU 2006 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.79 1xm5B1 ASP 2007 H -0.01 0.54 0.26 -0.55 8.40 8.64 1xm5B1 ASP 2007 HA -0.02 0.17 0.88 -0.75 4.63 4.91 1xm5B1 ASP 2007 HB2 0.00 0.05 -0.05 -0.04 2.71 2.67 1xm5B1 ASP 2007 HB3 -0.01 -0.02 0.19 -0.04 2.70 2.82 1xm5B1 LEU 2008 H -0.05 0.20 0.00 -0.55 8.37 7.98 1xm5B1 LEU 2008 HA -0.15 0.21 0.74 -0.75 4.35 4.39 1xm5B1 LEU 2008 HB2 -0.13 -0.01 0.07 -0.04 1.64 1.53 1xm5B1 LEU 2008 HB3 -0.07 -0.01 0.16 -0.04 1.64 1.68 1xm5B1 LEU 2008 HG -0.15 -0.03 -0.24 -0.04 1.64 1.18 1xm5B1 LEU 2008 HD13 -0.70 0.06 0.00 -0.04 0.93 0.25 1xm5B1 LEU 2008 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1xm5B1 GLN 2009 H -0.10 0.70 0.43 -0.55 8.47 8.96 1xm5B1 GLN 2009 HA -0.03 0.20 1.04 -0.75 4.36 4.81 1xm5B1 GLN 2009 HB2 -0.03 -0.03 0.13 -0.04 2.15 2.18 1xm5B1 GLN 2009 HB3 -0.01 -0.01 -0.04 -0.04 2.02 1.92 1xm5B1 GLN 2009 HG2 -0.01 0.04 -0.08 -0.04 2.40 2.30 1xm5B1 GLN 2009 HG3 -0.03 0.03 -0.41 -0.04 2.39 1.95 1xm5B1 GLN 2009 HE21 0.00 -0.00 -0.07 -0.04 6.97 6.86 1xm5B1 GLN 2009 HE22 -0.01 0.02 -0.10 -0.04 7.69 7.56 1xm5B1 LEU 2010 H -0.02 0.25 0.12 -0.55 8.37 8.18 1xm5B1 LEU 2010 HA 0.01 0.02 0.82 -0.75 4.35 4.45 1xm5B1 LEU 2010 HB2 -0.00 0.06 0.23 -0.04 1.64 1.88 1xm5B1 LEU 2010 HB3 0.01 -0.02 0.09 -0.04 1.64 1.68 1xm5B1 LEU 2010 HG 0.01 -0.05 0.03 -0.04 1.64 1.60 1xm5B1 LEU 2010 HD13 -0.04 0.02 -0.19 -0.04 0.93 0.67 1xm5B1 LEU 2010 HD23 -0.00 0.04 0.05 -0.04 0.89 0.94 1xm5B1 ALA 2011 H 0.03 0.60 0.27 -0.55 8.40 8.75 1xm5B1 ALA 2011 HA 0.02 0.26 0.92 -0.75 4.34 4.78 1xm5B1 ALA 2011 HB3 0.02 0.00 0.06 -0.04 1.41 1.46 1xm5B1 CYS 2012 H 0.04 0.17 -0.19 -0.55 8.50 7.96 1xm5B1 CYS 2012 HA 0.05 0.10 0.85 -0.75 4.58 4.83 1xm5B1 CYS 2012 HB2 0.06 -0.01 -0.06 -0.04 2.97 2.92 1xm5B1 CYS 2012 HB3 0.06 -0.14 0.08 -0.04 2.97 2.93 1xm5B1 GLU 2013 H 0.04 0.04 0.14 -0.55 8.60 8.27 1xm5B1 GLU 2013 HA 0.02 0.18 0.45 -0.75 4.29 4.19 1xm5B1 GLU 2013 HB2 0.03 -0.12 0.16 -0.04 2.09 2.12 1xm5B1 GLU 2013 HB3 0.02 0.09 0.02 -0.04 1.99 2.08 1xm5B1 GLU 2013 HG2 0.03 -0.08 0.06 -0.04 2.34 2.30 1xm5B1 GLU 2013 HG3 0.02 0.01 0.05 -0.04 2.34 2.39 1xm5B1 ASP 2014 H 0.04 -0.13 -0.13 -0.55 8.40 7.63 1xm5B1 ASP 2014 HA 0.02 0.27 0.69 -0.75 4.63 4.86 1xm5B1 ASP 2014 HB2 0.04 0.02 0.06 -0.04 2.71 2.79 1xm5B1 ASP 2014 HB3 0.05 -0.16 0.19 -0.04 2.70 2.74 1xm5B1 ASN 2015 H 0.05 0.02 0.04 -0.55 8.53 8.09 1xm5B1 ASN 2015 HA 0.04 -0.06 0.24 -0.75 4.76 4.23 1xm5B1 ASN 2015 HB2 0.02 0.49 0.40 -0.04 2.88 3.74 1xm5B1 ASN 2015 HB3 0.01 -0.04 0.22 -0.04 2.79 2.94 1xm5B1 ASN 2015 HD21 0.02 0.08 -0.12 -0.04 7.03 6.97 1xm5B1 ASN 2015 HD22 0.01 0.09 -0.11 -0.04 7.74 7.69 1xm5B1 SER 2016 H 0.03 0.00 -0.13 -0.55 8.46 7.82 1xm5B1 SER 2016 HA 0.01 0.20 0.83 -0.75 4.49 4.77 1xm5B1 SER 2016 HB2 0.02 -0.03 -0.03 -0.04 3.95 3.88 1xm5B1 SER 2016 HB3 0.01 0.02 0.03 -0.04 3.93 3.96 1xm5B1 GLY 2017 H -0.00 0.19 0.13 -0.55 8.43 8.20 1xm5B1 GLY 2017 HA2 0.00 0.04 0.30 -0.51 4.01 3.84 1xm5B1 GLY 2017 HA3 0.03 0.09 0.49 -0.51 4.01 4.11 1xm5B1 LEU 2018 H -0.05 0.09 -0.19 -0.55 8.37 7.67 1xm5B1 LEU 2018 HA -0.31 0.18 0.76 -0.75 4.35 4.22 1xm5B1 LEU 2018 HB2 -0.07 0.06 -0.08 -0.04 1.64 1.51 1xm5B1 LEU 2018 HB3 -0.21 0.04 0.02 -0.04 1.64 1.44 1xm5B1 LEU 2018 HG 0.03 -0.03 -0.50 -0.04 1.64 1.10 1xm5B1 LEU 2018 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.88 1xm5B1 LEU 2018 HD23 0.17 0.01 -0.11 -0.04 0.89 0.92 1xm5B1 PRO 2019 HA -0.31 0.04 0.39 -0.51 4.44 4.05 1xm5B1 PRO 2019 HB2 -1.32 0.01 -0.08 -0.04 2.28 0.85 1xm5B1 PRO 2019 HB3 -0.57 0.02 0.06 -0.04 2.02 1.49 1xm5B1 PRO 2019 HG2 -1.01 0.04 0.00 -0.04 2.03 1.02 1xm5B1 PRO 2019 HG3 -0.82 0.06 0.02 -0.04 2.03 1.25 1xm5B1 PRO 2019 HD2 -1.05 0.08 0.11 -0.04 3.68 2.78 1xm5B1 PRO 2019 HD3 -1.74 0.15 0.16 -0.04 3.65 2.19 1xm5B1 GLU 2020 H -0.28 0.10 0.18 -0.55 8.60 8.06 1xm5B1 GLU 2020 HA -0.08 0.19 0.58 -0.75 4.29 4.22 1xm5B1 GLU 2020 HB2 -0.13 0.11 0.17 -0.04 2.09 2.19 1xm5B1 GLU 2020 HB3 -0.18 -0.15 0.11 -0.04 1.99 1.73 1xm5B1 GLU 2020 HG2 -0.08 0.07 0.06 -0.04 2.34 2.35 1xm5B1 GLU 2020 HG3 -0.07 -0.14 0.12 -0.04 2.34 2.22 1xm5B1 GLU 2021 H -0.01 0.24 0.19 -0.55 8.60 8.47 1xm5B1 GLU 2021 HA 0.23 0.08 0.33 -0.75 4.29 4.18 1xm5B1 GLU 2021 HB2 0.02 0.06 0.15 -0.04 2.09 2.28 1xm5B1 GLU 2021 HB3 -0.01 0.01 0.12 -0.04 1.99 2.07 1xm5B1 GLU 2021 HG2 -0.00 0.02 -0.17 -0.04 2.34 2.15 1xm5B1 GLU 2021 HG3 0.02 -0.04 0.09 -0.04 2.34 2.37 1xm5B1 SER 2022 H -0.09 0.06 -0.30 -0.55 8.46 7.59 1xm5B1 SER 2022 HA -0.08 0.13 0.45 -0.75 4.49 4.23 1xm5B1 SER 2022 HB2 -0.10 0.09 0.03 -0.04 3.95 3.93 1xm5B1 SER 2022 HB3 -0.07 0.04 0.07 -0.04 3.93 3.93 1xm5B1 GLN 2023 H -0.34 0.24 -0.27 -0.55 8.47 7.56 1xm5B1 GLN 2023 HA -0.68 0.12 0.45 -0.75 4.36 3.50 1xm5B1 GLN 2023 HB2 -0.89 0.14 0.16 -0.04 2.15 1.52 1xm5B1 GLN 2023 HB3 -1.68 0.03 0.00 -0.04 2.02 0.33 1xm5B1 GLN 2023 HG2 -0.33 0.10 0.04 -0.04 2.40 2.17 1xm5B1 GLN 2023 HG3 -0.31 -0.08 0.07 -0.04 2.39 2.02 1xm5B1 GLN 2023 HE21 0.03 -0.00 0.01 -0.04 6.97 6.97 1xm5B1 GLN 2023 HE22 0.04 0.09 0.01 -0.04 7.69 7.79 1xm5B1 PHE 2024 H -0.47 0.33 -0.16 -0.55 8.34 7.49 1xm5B1 PHE 2024 HA -0.07 0.03 0.30 -0.75 4.62 4.13 1xm5B1 PHE 2024 HB2 -0.11 0.11 0.09 -0.04 3.15 3.20 1xm5B1 PHE 2024 HB3 0.04 0.02 -0.08 -0.04 3.06 2.99 1xm5B1 PHE 2024 HD2 0.13 -0.00 -0.17 -0.04 7.28 7.20 1xm5B1 PHE 2024 HE2 0.17 0.07 -0.16 -0.04 7.38 7.42 1xm5B1 PHE 2024 HZ -0.30 -0.03 -0.07 -0.04 7.32 6.87 1xm5B1 GLN 2025 H -0.04 0.47 -0.24 -0.55 8.47 8.12 1xm5B1 GLN 2025 HA 0.05 0.02 0.37 -0.75 4.36 4.04 1xm5B1 GLN 2025 HB2 -0.01 0.02 0.15 -0.04 2.15 2.27 1xm5B1 GLN 2025 HB3 -0.07 0.13 0.19 -0.04 2.02 2.23 1xm5B1 GLN 2025 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.33 1xm5B1 GLN 2025 HG3 -0.01 0.03 -0.12 -0.04 2.39 2.25 1xm5B1 GLN 2025 HE21 0.02 0.13 0.17 -0.04 6.97 7.25 1xm5B1 GLN 2025 HE22 0.00 -0.05 0.07 -0.04 7.69 7.68 1xm5B1 THR 2026 H -0.22 0.50 -0.22 -0.55 8.28 7.79 1xm5B1 THR 2026 HA -0.02 0.02 0.39 -0.75 4.39 4.02 1xm5B1 THR 2026 HB -0.41 0.08 0.22 -0.04 4.32 4.17 1xm5B1 THR 2026 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.13 1xm5B1 TRP 2027 H -0.24 0.58 -0.03 -0.55 7.97 7.74 1xm5B1 TRP 2027 HA 0.09 0.06 0.33 -0.75 4.62 4.36 1xm5B1 TRP 2027 HB2 0.11 0.02 0.07 -0.04 3.23 3.39 1xm5B1 TRP 2027 HB3 0.10 0.00 -0.04 -0.04 3.23 3.25 1xm5B1 TRP 2027 HD1 0.16 0.06 -0.06 -0.04 7.22 7.34 1xm5B1 TRP 2027 HE1 0.28 0.03 -0.03 -0.04 10.20 10.43 1xm5B1 TRP 2027 HE3 0.04 0.03 -0.13 -0.04 7.59 7.49 1xm5B1 TRP 2027 HZ2 -0.04 -0.01 -0.03 -0.04 7.44 7.32 1xm5B1 TRP 2027 HZ3 -0.76 -0.03 -0.18 -0.04 7.13 6.12 1xm5B1 TRP 2027 HH2 -0.35 -0.06 -0.03 -0.04 7.19 6.70 1xm5B1 LEU 2028 H 0.25 0.68 -0.19 -0.55 8.37 8.56 1xm5B1 LEU 2028 HA 0.19 0.00 0.35 -0.75 4.35 4.14 1xm5B1 LEU 2028 HB2 0.15 0.20 0.13 -0.04 1.64 2.08 1xm5B1 LEU 2028 HB3 0.11 -0.02 -0.05 -0.04 1.64 1.63 1xm5B1 LEU 2028 HG 0.11 -0.03 -0.07 -0.04 1.64 1.61 1xm5B1 LEU 2028 HD13 0.22 -0.00 -0.10 -0.04 0.93 1.01 1xm5B1 LEU 2028 HD23 0.11 -0.01 -0.17 -0.04 0.89 0.78 1xm5B1 ASN 2029 H 0.11 0.54 -0.16 -0.55 8.53 8.47 1xm5B1 ASN 2029 HA 0.08 -0.02 0.48 -0.75 4.76 4.54 1xm5B1 ASN 2029 HB2 0.06 0.15 0.16 -0.04 2.88 3.20 1xm5B1 ASN 2029 HB3 0.05 -0.03 0.08 -0.04 2.79 2.85 1xm5B1 ASN 2029 HD21 0.02 -0.13 -0.03 -0.04 7.03 6.84 1xm5B1 ASN 2029 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.65 1xm5B1 ALA 2030 H 0.15 0.38 -0.34 -0.55 8.40 8.04 1xm5B1 ALA 2030 HA 0.08 0.06 0.50 -0.75 4.34 4.22 1xm5B1 ALA 2030 HB3 0.15 0.02 0.06 -0.04 1.41 1.59 1xm5B1 VAL 2031 H 0.13 0.23 -0.54 -0.55 8.24 7.51 1xm5B1 VAL 2031 HA 0.15 0.23 1.04 -0.75 4.13 4.79 1xm5B1 VAL 2031 HB 0.13 -0.03 0.03 -0.04 2.12 2.21 1xm5B1 VAL 2031 HG13 0.06 0.00 -0.17 -0.04 0.97 0.83 1xm5B1 VAL 2031 HG23 0.12 0.06 -0.17 -0.04 0.95 0.92 1xm5B1 ILE 2032 H 0.13 0.50 0.14 -0.55 8.25 8.48 1xm5B1 ILE 2032 HA 0.25 0.16 0.49 -0.75 4.18 4.32 1xm5B1 ILE 2032 HB 0.10 0.07 0.06 -0.04 1.89 2.09 1xm5B1 ILE 2032 HG12 0.08 0.05 -0.11 -0.04 1.49 1.47 1xm5B1 ILE 2032 HG13 0.11 -0.01 0.02 -0.04 1.21 1.29 1xm5B1 ILE 2032 HG23 0.10 -0.03 -0.28 -0.04 0.93 0.68 1xm5B1 ILE 2032 HD13 0.07 -0.03 -0.10 -0.04 0.88 0.78 1xm5B1 PRO 2033 HA 0.06 -0.12 0.39 -0.51 4.44 4.27 1xm5B1 PRO 2033 HB2 0.03 0.08 0.07 -0.04 2.28 2.41 1xm5B1 PRO 2033 HB3 0.03 0.08 0.11 -0.04 2.02 2.20 1xm5B1 PRO 2033 HG2 0.05 0.08 0.20 -0.04 2.03 2.33 1xm5B1 PRO 2033 HG3 0.05 0.01 -0.00 -0.04 2.03 2.05 1xm5B1 PRO 2033 HD2 0.09 0.28 -0.00 -0.04 3.68 4.01 1xm5B1 PRO 2033 HD3 0.09 0.09 0.17 -0.04 3.65 3.97 1xm5B1 GLN 2034 H -0.00 0.22 -0.49 -0.55 8.47 7.65 1xm5B1 GLN 2034 HA -0.13 0.02 0.35 -0.75 4.36 3.85 1xm5B1 GLN 2034 HB2 -0.42 -0.03 0.13 -0.04 2.15 1.78 1xm5B1 GLN 2034 HB3 -0.15 -0.04 0.02 -0.04 2.02 1.82 1xm5B1 GLN 2034 HG2 -0.02 -0.08 -0.38 -0.04 2.40 1.88 1xm5B1 GLN 2034 HG3 -0.48 0.13 -0.24 -0.04 2.39 1.75 1xm5B1 GLN 2034 HE21 -0.07 -0.05 0.00 -0.04 6.97 6.81 1xm5B1 GLN 2034 HE22 -0.45 -0.04 -0.01 -0.04 7.69 7.14 1xm5B1 PHE 2035 H 0.11 0.16 -0.66 -0.55 8.34 7.39 1xm5B1 PHE 2035 HA 0.04 0.11 0.82 -0.75 4.62 4.84 1xm5B1 PHE 2035 HB2 0.05 0.09 0.04 -0.04 3.15 3.29 1xm5B1 PHE 2035 HB3 0.07 -0.04 0.05 -0.04 3.06 3.09 1xm5B1 PHE 2035 HD2 0.06 0.12 0.05 -0.04 7.28 7.47 1xm5B1 PHE 2035 HE2 0.05 -0.04 -0.00 -0.04 7.38 7.35 1xm5B1 PHE 2035 HZ -0.03 -0.09 -0.01 -0.04 7.32 7.14 1xm5B1 GLN 2036 H 0.13 -0.01 0.07 -0.55 8.47 8.12 1xm5B1 GLN 2036 HA 0.09 0.23 0.92 -0.75 4.36 4.84 1xm5B1 GLN 2036 HB2 0.10 -0.07 -0.20 -0.04 2.15 1.94 1xm5B1 GLN 2036 HB3 0.07 0.07 -0.21 -0.04 2.02 1.91 1xm5B1 GLN 2036 HG2 0.09 0.14 0.03 -0.04 2.40 2.62 1xm5B1 GLN 2036 HG3 0.10 -0.02 -0.21 -0.04 2.39 2.22 1xm5B1 GLN 2036 HE21 0.05 0.04 -0.01 -0.04 6.97 7.01 1xm5B1 GLN 2036 HE22 0.05 0.00 -0.00 -0.04 7.69 7.70 1xm5B1 GLU 2037 H 0.06 0.13 0.16 -0.55 8.60 8.41 1xm5B1 GLU 2037 HA 0.03 0.00 0.43 -0.75 4.29 4.00 1xm5B1 GLU 2037 HB2 0.02 -0.00 -0.09 -0.04 2.09 1.97 1xm5B1 GLU 2037 HB3 0.03 0.35 0.13 -0.04 1.99 2.45 1xm5B1 GLU 2037 HG2 0.02 0.02 -0.20 -0.04 2.34 2.15 1xm5B1 GLU 2037 HG3 0.02 -0.07 -0.02 -0.04 2.34 2.23 1xm5B1 GLU 2038 H 0.04 0.75 0.16 -0.55 8.60 9.01 1xm5B1 GLU 2038 HA 0.03 0.16 0.89 -0.75 4.29 4.61 1xm5B1 GLU 2038 HB2 0.03 0.04 0.21 -0.04 2.09 2.33 1xm5B1 GLU 2038 HB3 0.03 -0.06 0.05 -0.04 1.99 1.97 1xm5B1 GLU 2038 HG2 0.02 0.03 -0.02 -0.04 2.34 2.33 1xm5B1 GLU 2038 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.28 1xm5B1 SER 2039 H 0.04 0.37 0.20 -0.55 8.46 8.52 1xm5B1 SER 2039 HA 0.04 0.18 0.61 -0.75 4.49 4.57 1xm5B1 SER 2039 HB2 0.05 0.04 0.07 -0.04 3.95 4.07 1xm5B1 SER 2039 HB3 0.06 0.10 -0.38 -0.04 3.93 3.67 1xm5B1 GLU 2040 H 0.03 0.48 0.22 -0.55 8.60 8.79 1xm5B1 GLU 2040 HA 0.03 0.14 0.71 -0.75 4.29 4.41 1xm5B1 GLU 2040 HB2 0.03 0.09 0.02 -0.04 2.09 2.18 1xm5B1 GLU 2040 HB3 0.03 -0.02 -0.02 -0.04 1.99 1.94 1xm5B1 GLU 2040 HG2 0.04 -0.01 -0.31 -0.04 2.34 2.02 1xm5B1 GLU 2040 HG3 0.04 -0.07 -0.04 -0.04 2.34 2.23 1xm5B1 VAL 2041 H 0.02 0.41 0.21 -0.55 8.24 8.33 1xm5B1 VAL 2041 HA -0.04 0.20 1.14 -0.75 4.13 4.68 1xm5B1 VAL 2041 HB -0.02 0.10 -0.01 -0.04 2.12 2.15 1xm5B1 VAL 2041 HG13 0.02 -0.00 -0.24 -0.04 0.97 0.70 1xm5B1 VAL 2041 HG23 0.03 -0.02 -0.24 -0.04 0.95 0.68 1xm5B1 THR 2042 H -0.07 0.60 0.43 -0.55 8.28 8.70 1xm5B1 THR 2042 HA -0.02 0.11 0.98 -0.75 4.39 4.71 1xm5B1 THR 2042 HB -0.03 -0.01 0.14 -0.04 4.32 4.38 1xm5B1 THR 2042 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.09 1xm5B1 ILE 2043 H -0.06 0.57 0.23 -0.55 8.25 8.44 1xm5B1 ILE 2043 HA -0.01 0.23 1.00 -0.75 4.18 4.64 1xm5B1 ILE 2043 HB -0.01 0.08 -0.12 -0.04 1.89 1.80 1xm5B1 ILE 2043 HG12 0.02 0.12 -0.07 -0.04 1.49 1.52 1xm5B1 ILE 2043 HG13 0.03 -0.02 -0.11 -0.04 1.21 1.07 1xm5B1 ILE 2043 HG23 -0.18 -0.03 -0.08 -0.04 0.93 0.61 1xm5B1 ILE 2043 HD13 -0.37 -0.04 -0.38 -0.04 0.88 0.05 1xm5B1 ARG 2044 H 0.00 0.61 0.36 -0.55 8.46 8.88 1xm5B1 ARG 2044 HA -0.04 0.22 1.32 -0.75 4.34 5.08 1xm5B1 ARG 2044 HB2 0.01 0.06 0.05 -0.04 1.90 1.98 1xm5B1 ARG 2044 HB3 -0.01 -0.02 0.05 -0.04 1.80 1.78 1xm5B1 ARG 2044 HG2 -0.00 0.02 0.03 -0.04 1.67 1.68 1xm5B1 ARG 2044 HG3 0.02 -0.09 0.04 -0.04 1.67 1.60 1xm5B1 ARG 2044 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.13 1xm5B1 ARG 2044 HD3 -0.03 0.01 -0.07 -0.04 3.22 3.09 1xm5B1 VAL 2045 H 0.02 0.42 0.34 -0.55 8.24 8.47 1xm5B1 VAL 2045 HA 0.18 0.35 0.90 -0.75 4.13 4.80 1xm5B1 VAL 2045 HB 0.11 -0.09 0.22 -0.04 2.12 2.31 1xm5B1 VAL 2045 HG13 0.35 -0.01 -0.02 -0.04 0.97 1.25 1xm5B1 VAL 2045 HG23 0.23 0.02 -0.04 -0.04 0.95 1.12 1xm5B1 VAL 2046 H 0.11 0.61 0.38 -0.55 8.24 8.80 1xm5B1 VAL 2046 HA 0.07 0.29 0.83 -0.75 4.13 4.56 1xm5B1 VAL 2046 HB 0.05 -0.10 0.14 -0.04 2.12 2.18 1xm5B1 VAL 2046 HG13 0.05 0.07 -0.32 -0.04 0.97 0.73 1xm5B1 VAL 2046 HG23 0.06 0.01 -0.34 -0.04 0.95 0.65 1xm5B1 ASP 2047 H 0.05 0.26 0.24 -0.55 8.40 8.40 1xm5B1 ASP 2047 HA 0.06 0.09 0.93 -0.75 4.63 4.95 1xm5B1 ASP 2047 HB2 0.05 0.08 0.20 -0.04 2.71 3.00 1xm5B1 ASP 2047 HB3 0.05 0.00 0.17 -0.04 2.70 2.88 1xm5B1 THR 2048 H 0.05 0.17 0.20 -0.55 8.28 8.15 1xm5B1 THR 2048 HA 0.05 0.04 0.36 -0.75 4.39 4.08 1xm5B1 THR 2048 HB 0.06 0.13 -0.02 -0.04 4.32 4.46 1xm5B1 THR 2048 HG23 0.02 0.01 0.06 -0.04 1.22 1.27 1xm5B1 ALA 2049 H 0.05 0.05 -0.23 -0.55 8.40 7.74 1xm5B1 ALA 2049 HA 0.07 0.12 0.39 -0.75 4.34 4.16 1xm5B1 ALA 2049 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 1xm5B1 GLU 2050 H 0.05 0.11 -0.00 -0.55 8.60 8.21 1xm5B1 GLU 2050 HA 0.05 0.10 0.42 -0.75 4.29 4.11 1xm5B1 GLU 2050 HB2 0.04 0.01 0.15 -0.04 2.09 2.25 1xm5B1 GLU 2050 HB3 0.05 -0.05 0.14 -0.04 1.99 2.09 1xm5B1 GLU 2050 HG2 0.05 0.01 -0.19 -0.04 2.34 2.17 1xm5B1 GLU 2050 HG3 0.04 0.03 0.04 -0.04 2.34 2.41 1xm5B1 SER 2051 H 0.07 0.35 -0.23 -0.55 8.46 8.11 1xm5B1 SER 2051 HA 0.09 0.07 0.33 -0.75 4.49 4.23 1xm5B1 SER 2051 HB2 0.05 -0.05 -0.08 -0.04 3.95 3.83 1xm5B1 SER 2051 HB3 0.06 0.03 0.09 -0.04 3.93 4.07 1xm5B1 HIS 2052 H 0.16 0.78 -0.03 -0.55 8.41 8.78 1xm5B1 HIS 2052 HA 0.03 0.05 -0.06 -0.75 4.63 3.89 1xm5B1 HIS 2052 HB2 0.02 0.04 0.10 -0.04 3.26 3.37 1xm5B1 HIS 2052 HB3 0.02 0.12 0.14 -0.04 3.20 3.44 1xm5B1 HIS 2052 HD2 0.01 -0.04 -0.05 -0.04 6.97 6.84 1xm5B1 HIS 2052 HE1 0.01 -0.04 -0.13 -0.04 7.75 7.54 1xm5B1 SER 2053 H 0.12 0.57 -0.15 -0.55 8.46 8.45 1xm5B1 SER 2053 HA 0.05 0.00 0.40 -0.75 4.49 4.19 1xm5B1 SER 2053 HB2 0.01 -0.02 0.10 -0.04 3.95 4.00 1xm5B1 SER 2053 HB3 0.06 0.07 0.20 -0.04 3.93 4.21 1xm5B1 LEU 2054 H 0.13 0.73 0.04 -0.55 8.37 8.72 1xm5B1 LEU 2054 HA 0.30 0.01 0.36 -0.75 4.35 4.26 1xm5B1 LEU 2054 HB2 0.17 0.07 0.18 -0.04 1.64 2.02 1xm5B1 LEU 2054 HB3 0.34 -0.01 -0.08 -0.04 1.64 1.84 1xm5B1 LEU 2054 HG 0.02 -0.01 -0.04 -0.04 1.64 1.57 1xm5B1 LEU 2054 HD13 0.22 -0.01 -0.02 -0.04 0.93 1.08 1xm5B1 LEU 2054 HD23 0.07 0.01 -0.08 -0.04 0.89 0.85 1xm5B1 ASN 2055 H 0.15 0.78 -0.12 -0.55 8.53 8.79 1xm5B1 ASN 2055 HA 0.14 -0.04 0.39 -0.75 4.76 4.50 1xm5B1 ASN 2055 HB2 0.06 -0.12 0.12 -0.04 2.88 2.90 1xm5B1 ASN 2055 HB3 0.06 0.25 0.21 -0.04 2.79 3.27 1xm5B1 ASN 2055 HD21 -0.03 -0.13 -0.16 -0.04 7.03 6.67 1xm5B1 ASN 2055 HD22 -0.05 0.79 -0.01 -0.04 7.74 8.42 1xm5B1 LEU 2056 H 0.14 0.59 -0.08 -0.55 8.37 8.47 1xm5B1 LEU 2056 HA 0.06 -0.19 0.39 -0.75 4.35 3.86 1xm5B1 LEU 2056 HB2 0.18 0.02 0.06 -0.04 1.64 1.85 1xm5B1 LEU 2056 HB3 0.08 0.08 0.19 -0.04 1.64 1.95 1xm5B1 LEU 2056 HG 0.02 0.03 -0.25 -0.04 1.64 1.39 1xm5B1 LEU 2056 HD13 0.06 -0.04 -0.19 -0.04 0.93 0.72 1xm5B1 LEU 2056 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.80 1xm5B1 THR 2057 H 0.02 0.67 0.05 -0.55 8.28 8.48 1xm5B1 THR 2057 HA -0.10 0.07 0.39 -0.75 4.39 4.00 1xm5B1 THR 2057 HB -0.17 -0.06 0.09 -0.04 4.32 4.14 1xm5B1 THR 2057 HG23 -0.03 -0.03 0.05 -0.04 1.22 1.17 1xm5B1 TYR 2058 H 0.16 0.40 -0.22 -0.55 8.29 8.08 1xm5B1 TYR 2058 HA 0.08 0.26 1.16 -0.75 4.56 5.30 1xm5B1 TYR 2058 HB2 0.25 0.06 0.04 -0.04 3.06 3.37 1xm5B1 TYR 2058 HB3 0.23 -0.01 0.03 -0.04 2.98 3.19 1xm5B1 TYR 2058 HD2 0.15 0.08 0.04 -0.04 7.15 7.38 1xm5B1 TYR 2058 HE2 0.01 -0.04 -0.04 -0.04 6.85 6.74 1xm5B1 ARG 2059 H 0.12 0.38 0.12 -0.55 8.46 8.53 1xm5B1 ARG 2059 HA 0.04 0.18 0.92 -0.75 4.34 4.73 1xm5B1 ARG 2059 HB2 0.04 0.13 0.16 -0.04 1.90 2.18 1xm5B1 ARG 2059 HB3 -0.00 -0.05 0.10 -0.04 1.80 1.81 1xm5B1 ARG 2059 HG2 0.03 -0.06 -0.12 -0.04 1.67 1.48 1xm5B1 ARG 2059 HG3 -0.06 -0.07 0.01 -0.04 1.67 1.50 1xm5B1 ARG 2059 HD2 -0.10 -0.05 0.02 -0.04 3.22 3.05 1xm5B1 ARG 2059 HD3 -0.01 0.10 0.07 -0.04 3.22 3.34 1xm5B1 GLY 2060 H 0.04 0.22 0.01 -0.55 8.43 8.16 1xm5B1 GLY 2060 HA2 0.02 0.18 0.40 -0.51 4.01 4.09 1xm5B1 GLY 2060 HA3 0.01 -0.00 0.43 -0.51 4.01 3.94 1xm5B1 LYS 2061 H 0.04 0.32 -0.12 -0.55 8.42 8.10 1xm5B1 LYS 2061 HA 0.01 0.13 0.85 -0.75 4.32 4.55 1xm5B1 LYS 2061 HB2 -0.00 -0.03 -0.06 -0.04 1.87 1.74 1xm5B1 LYS 2061 HB3 -0.02 -0.02 -0.11 -0.04 1.79 1.60 1xm5B1 LYS 2061 HG2 0.01 0.14 -0.78 -0.04 1.46 0.79 1xm5B1 LYS 2061 HG3 -0.01 -0.06 -0.15 -0.04 1.46 1.20 1xm5B1 LYS 2061 HD2 -0.00 0.10 -0.06 -0.04 1.69 1.69 1xm5B1 LYS 2061 HD3 -0.00 0.03 -0.08 -0.04 1.68 1.59 1xm5B1 LYS 2061 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.83 1xm5B1 LYS 2061 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.83 1xm5B1 ASP 2062 H 0.02 0.19 0.01 -0.55 8.40 8.08 1xm5B1 ASP 2062 HA 0.17 0.05 0.43 -0.75 4.63 4.52 1xm5B1 ASP 2062 HB2 0.05 0.02 0.12 -0.04 2.71 2.86 1xm5B1 ASP 2062 HB3 0.04 0.00 0.23 -0.04 2.70 2.93 1xm5B1 LYS 2063 H -0.20 0.56 0.33 -0.55 8.42 8.57 1xm5B1 LYS 2063 HA -1.03 -0.05 0.32 -0.75 4.32 2.81 1xm5B1 LYS 2063 HB2 -0.19 -0.01 0.11 -0.04 1.87 1.74 1xm5B1 LYS 2063 HB3 -0.17 0.28 0.34 -0.04 1.79 2.19 1xm5B1 LYS 2063 HG2 -0.09 -0.11 -0.65 -0.04 1.46 0.57 1xm5B1 LYS 2063 HG3 -0.11 0.02 -0.40 -0.04 1.46 0.93 1xm5B1 LYS 2063 HD2 -0.07 0.03 -0.10 -0.04 1.69 1.52 1xm5B1 LYS 2063 HD3 -0.06 -0.00 -0.09 -0.04 1.68 1.48 1xm5B1 LYS 2063 HE2 -0.04 -0.01 -0.15 -0.04 2.99 2.74 1xm5B1 LYS 2063 HE3 -0.04 -0.02 -0.08 -0.04 2.99 2.81 1xm5B1 PRO 2064 HA -0.03 0.12 0.33 -0.51 4.44 4.35 1xm5B1 PRO 2064 HB2 -0.02 -0.03 0.03 -0.04 2.28 2.22 1xm5B1 PRO 2064 HB3 0.02 0.07 0.16 -0.04 2.02 2.23 1xm5B1 PRO 2064 HG2 -0.06 0.06 0.01 -0.04 2.03 1.99 1xm5B1 PRO 2064 HG3 -0.02 -0.05 0.06 -0.04 2.03 1.98 1xm5B1 PRO 2064 HD2 -0.21 0.16 0.21 -0.04 3.68 3.80 1xm5B1 PRO 2064 HD3 -0.31 0.10 0.14 -0.04 3.65 3.54 1xm5B1 THR 2065 H -0.02 0.15 0.09 -0.55 8.28 7.95 1xm5B1 THR 2065 HA -0.06 0.25 0.78 -0.75 4.39 4.61 1xm5B1 THR 2065 HB -0.07 -0.12 -0.07 -0.04 4.32 4.03 1xm5B1 THR 2065 HG23 -0.05 0.05 -0.06 -0.04 1.22 1.11 1xm5B1 ASN 2066 H -0.11 0.22 0.10 -0.55 8.53 8.19 1xm5B1 ASN 2066 HA -0.16 0.00 0.57 -0.75 4.76 4.42 1xm5B1 ASN 2066 HB2 -0.32 0.04 -0.02 -0.04 2.88 2.54 1xm5B1 ASN 2066 HB3 -0.20 -0.00 -0.02 -0.04 2.79 2.53 1xm5B1 ASN 2066 HD21 -0.17 0.07 -0.00 -0.04 7.03 6.89 1xm5B1 ASN 2066 HD22 -0.14 0.00 -0.03 -0.04 7.74 7.54 1xm5B1 VAL 2067 H -0.12 0.14 -0.01 -0.55 8.24 7.71 1xm5B1 VAL 2067 HA -0.05 0.29 1.02 -0.75 4.13 4.64 1xm5B1 VAL 2067 HB -0.07 0.00 0.01 -0.04 2.12 2.02 1xm5B1 VAL 2067 HG13 0.02 0.02 -0.29 -0.04 0.97 0.67 1xm5B1 VAL 2067 HG23 -0.17 -0.00 -0.26 -0.04 0.95 0.48 1xm5B1 LEU 2068 H 0.01 0.70 0.26 -0.55 8.37 8.80 1xm5B1 LEU 2068 HA -0.17 0.16 0.80 -0.75 4.35 4.38 1xm5B1 LEU 2068 HB2 0.13 0.03 0.16 -0.04 1.64 1.91 1xm5B1 LEU 2068 HB3 0.10 0.02 -0.07 -0.04 1.64 1.65 1xm5B1 LEU 2068 HG 0.01 0.08 -0.10 -0.04 1.64 1.58 1xm5B1 LEU 2068 HD13 -0.06 -0.00 -0.10 -0.04 0.93 0.73 1xm5B1 LEU 2068 HD23 0.17 -0.02 -0.08 -0.04 0.89 0.91 1xm5B1 SER 2069 H -0.37 0.23 0.11 -0.55 8.46 7.88 1xm5B1 SER 2069 HA -0.09 0.21 1.05 -0.75 4.49 4.90 1xm5B1 SER 2069 HB2 -0.23 0.01 0.11 -0.04 3.95 3.79 1xm5B1 SER 2069 HB3 -0.06 0.10 -0.10 -0.04 3.93 3.83 1xm5B1 PHE 2070 H 0.05 0.68 0.18 -0.55 8.34 8.70 1xm5B1 PHE 2070 HA -0.06 0.28 0.98 -0.75 4.62 5.07 1xm5B1 PHE 2070 HB2 -0.12 -0.14 0.18 -0.04 3.15 3.03 1xm5B1 PHE 2070 HB3 0.00 0.04 0.03 -0.04 3.06 3.09 1xm5B1 PHE 2070 HD2 -0.13 0.06 -0.17 -0.04 7.28 6.99 1xm5B1 PHE 2070 HE2 -0.27 -0.02 -0.12 -0.04 7.38 6.93 1xm5B1 PHE 2070 HZ -0.07 -0.03 -0.15 -0.04 7.32 7.04 1xm5B1 PRO 2071 HA -0.08 0.20 0.71 -0.51 4.44 4.76 1xm5B1 PRO 2071 HB2 0.02 0.09 0.04 -0.04 2.28 2.39 1xm5B1 PRO 2071 HB3 -0.01 0.07 0.12 -0.04 2.02 2.15 1xm5B1 PRO 2071 HG2 0.02 -0.04 0.13 -0.04 2.03 2.10 1xm5B1 PRO 2071 HG3 -0.03 0.05 0.04 -0.04 2.03 2.06 1xm5B1 PRO 2071 HD2 -0.07 0.12 0.19 -0.04 3.68 3.88 1xm5B1 PRO 2071 HD3 -0.09 0.08 -0.32 -0.04 3.65 3.28 1xm5B1 PHE 2072 H -0.06 0.39 0.23 -0.55 8.34 8.35 1xm5B1 PHE 2072 HA 0.03 0.00 0.61 -0.75 4.62 4.51 1xm5B1 PHE 2072 HB2 0.02 0.08 -0.18 -0.04 3.15 3.03 1xm5B1 PHE 2072 HB3 0.02 0.04 -0.09 -0.04 3.06 2.98 1xm5B1 PHE 2072 HD2 0.02 0.04 -0.20 -0.04 7.28 7.11 1xm5B1 PHE 2072 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.23 1xm5B1 PHE 2072 HZ -0.04 -0.05 -0.06 -0.04 7.32 7.12 1xm5B1 GLU 2073 H 0.14 0.06 0.14 -0.55 8.60 8.39 1xm5B1 GLU 2073 HA 0.07 0.13 0.58 -0.75 4.29 4.32 1xm5B1 GLU 2073 HB2 0.04 -0.06 0.06 -0.04 2.09 2.09 1xm5B1 GLU 2073 HB3 0.03 0.03 -0.07 -0.04 1.99 1.94 1xm5B1 GLU 2073 HG2 0.05 0.05 -0.04 -0.04 2.34 2.36 1xm5B1 GLU 2073 HG3 0.08 0.05 0.03 -0.04 2.34 2.46 1xm5B1 VAL 2074 H 0.04 0.16 0.12 -0.55 8.24 8.01 1xm5B1 VAL 2074 HA 0.04 0.14 0.65 -0.75 4.13 4.20 1xm5B1 VAL 2074 HB 0.03 -0.06 0.11 -0.04 2.12 2.15 1xm5B1 VAL 2074 HG13 0.03 0.02 -0.10 -0.04 0.97 0.88 1xm5B1 VAL 2074 HG23 0.05 0.02 -0.01 -0.04 0.95 0.97 1xm5B1 PRO 2075 HA 0.01 0.05 0.35 -0.51 4.44 4.33 1xm5B1 PRO 2075 HB2 0.00 0.03 -0.07 -0.04 2.28 2.20 1xm5B1 PRO 2075 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 1xm5B1 PRO 2075 HG2 -0.00 -0.02 0.03 -0.04 2.03 2.00 1xm5B1 PRO 2075 HG3 -0.00 0.03 0.03 -0.04 2.03 2.04 1xm5B1 PRO 2075 HD2 0.01 0.03 0.10 -0.04 3.68 3.78 1xm5B1 PRO 2075 HD3 0.01 0.33 0.28 -0.04 3.65 4.23 1xm5B1 PRO 2076 HA 0.01 -0.02 0.42 -0.51 4.44 4.33 1xm5B1 PRO 2076 HB2 0.00 -0.00 0.09 -0.04 2.28 2.33 1xm5B1 PRO 2076 HB3 0.00 -0.01 0.09 -0.04 2.02 2.07 1xm5B1 PRO 2076 HG2 0.00 -0.00 0.09 -0.04 2.03 2.08 1xm5B1 PRO 2076 HG3 0.01 0.06 0.12 -0.04 2.03 2.17 1xm5B1 PRO 2076 HD2 0.00 0.06 0.15 -0.04 3.68 3.86 1xm5B1 PRO 2076 HD3 0.01 0.13 0.19 -0.04 3.65 3.93 1xm5B1 GLY 2077 H 0.01 0.06 0.19 -0.55 8.43 8.14 1xm5B1 GLY 2077 HA2 0.01 -0.04 0.35 -0.51 4.01 3.81 1xm5B1 GLY 2077 HA3 0.01 0.03 0.47 -0.51 4.01 4.01 1xm5B1 MET 2078 H 0.01 0.18 0.09 -0.55 8.47 8.20 1xm5B1 MET 2078 HA 0.01 0.04 0.61 -0.75 4.52 4.43 1xm5B1 MET 2078 HB2 0.01 0.27 -0.19 -0.04 2.15 2.20 1xm5B1 MET 2078 HB3 0.01 -0.04 -0.18 -0.04 2.03 1.78 1xm5B1 MET 2078 HG2 0.01 -0.07 0.10 -0.04 2.63 2.62 1xm5B1 MET 2078 HG3 0.01 0.20 -0.37 -0.04 2.56 2.36 1xm5B1 MET 2078 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.03 1xm5B1 GLU 2079 H 0.01 0.16 0.12 -0.55 8.60 8.34 1xm5B1 GLU 2079 HA 0.02 0.15 0.74 -0.75 4.29 4.45 1xm5B1 GLU 2079 HB2 0.02 -0.03 0.15 -0.04 2.09 2.19 1xm5B1 GLU 2079 HB3 0.02 0.05 0.04 -0.04 1.99 2.06 1xm5B1 GLU 2079 HG2 0.01 -0.04 0.03 -0.04 2.34 2.31 1xm5B1 GLU 2079 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 1xm5B1 MET 2080 H 0.03 0.33 0.19 -0.55 8.47 8.48 1xm5B1 MET 2080 HA 0.03 0.07 0.85 -0.75 4.52 4.73 1xm5B1 MET 2080 HB2 0.03 0.00 -0.26 -0.04 2.15 1.89 1xm5B1 MET 2080 HB3 0.05 0.11 -0.03 -0.04 2.03 2.12 1xm5B1 MET 2080 HG2 0.07 -0.09 -0.01 -0.04 2.63 2.57 1xm5B1 MET 2080 HG3 0.05 -0.06 0.09 -0.04 2.56 2.60 1xm5B1 MET 2080 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.04 1xm5B1 SER 2081 H 0.04 0.01 0.16 -0.55 8.46 8.13 1xm5B1 SER 2081 HA 0.04 0.35 0.90 -0.75 4.49 5.04 1xm5B1 SER 2081 HB2 0.04 -0.03 -0.13 -0.04 3.95 3.79 1xm5B1 SER 2081 HB3 0.03 0.04 -0.08 -0.04 3.93 3.88 1xm5B1 LEU 2082 H 0.07 -0.07 0.10 -0.55 8.37 7.92 1xm5B1 LEU 2082 HA 0.06 0.10 0.57 -0.75 4.35 4.33 1xm5B1 LEU 2082 HB2 0.11 -0.07 0.16 -0.04 1.64 1.79 1xm5B1 LEU 2082 HB3 0.23 0.06 0.01 -0.04 1.64 1.90 1xm5B1 LEU 2082 HG 0.10 -0.02 0.02 -0.04 1.64 1.70 1xm5B1 LEU 2082 HD13 0.16 -0.00 -0.02 -0.04 0.93 1.03 1xm5B1 LEU 2082 HD23 0.20 0.02 0.02 -0.04 0.89 1.09 1xm5B1 LEU 2083 H 0.01 0.53 0.46 -0.55 8.37 8.82 1xm5B1 LEU 2083 HA 0.02 0.25 0.77 -0.75 4.35 4.64 1xm5B1 LEU 2083 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 1xm5B1 LEU 2083 HB3 -0.03 -0.01 -0.08 -0.04 1.64 1.48 1xm5B1 LEU 2083 HG 0.03 0.05 -0.03 -0.04 1.64 1.65 1xm5B1 LEU 2083 HD13 0.04 -0.03 -0.15 -0.04 0.93 0.75 1xm5B1 LEU 2083 HD23 0.03 0.05 -0.06 -0.04 0.89 0.86 1xm5B1 GLY 2084 H -0.21 0.15 0.28 -0.55 8.43 8.10 1xm5B1 GLY 2084 HA2 -1.91 0.00 0.37 -0.51 4.01 1.96 1xm5B1 GLY 2084 HA3 -0.52 0.28 1.01 -0.51 4.01 4.27 1xm5B1 ASP 2085 H -0.35 0.54 0.30 -0.55 8.40 8.35 1xm5B1 ASP 2085 HA -0.11 0.31 1.21 -0.75 4.63 5.28 1xm5B1 ASP 2085 HB2 -0.01 -0.02 -0.05 -0.04 2.71 2.59 1xm5B1 ASP 2085 HB3 -0.03 -0.04 -0.02 -0.04 2.70 2.56 1xm5B1 LEU 2086 H 0.01 0.49 0.35 -0.55 8.37 8.67 1xm5B1 LEU 2086 HA 0.07 0.33 0.99 -0.75 4.35 4.99 1xm5B1 LEU 2086 HB2 0.04 -0.06 0.18 -0.04 1.64 1.76 1xm5B1 LEU 2086 HB3 0.07 -0.04 -0.08 -0.04 1.64 1.55 1xm5B1 LEU 2086 HG 0.03 0.03 -0.32 -0.04 1.64 1.33 1xm5B1 LEU 2086 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.84 1xm5B1 LEU 2086 HD23 0.04 0.06 -0.19 -0.04 0.89 0.76 1xm5B1 VAL 2087 H 0.14 0.68 0.25 -0.55 8.24 8.76 1xm5B1 VAL 2087 HA 0.07 0.29 1.08 -0.75 4.13 4.81 1xm5B1 VAL 2087 HB 0.25 -0.03 0.15 -0.04 2.12 2.45 1xm5B1 VAL 2087 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.83 1xm5B1 VAL 2087 HG23 0.05 0.01 -0.14 -0.04 0.95 0.82 1xm5B1 ILE 2088 H 0.09 0.60 0.24 -0.55 8.25 8.64 1xm5B1 ILE 2088 HA -0.01 0.42 1.14 -0.75 4.18 4.98 1xm5B1 ILE 2088 HB 0.24 -0.09 0.04 -0.04 1.89 2.04 1xm5B1 ILE 2088 HG12 0.02 0.08 -0.16 -0.04 1.49 1.38 1xm5B1 ILE 2088 HG13 0.10 -0.06 -0.39 -0.04 1.21 0.83 1xm5B1 ILE 2088 HG23 -0.24 0.02 -0.15 -0.04 0.93 0.53 1xm5B1 ILE 2088 HD13 0.26 -0.00 -0.19 -0.04 0.88 0.91 1xm5B1 CYS 2089 H -0.05 0.53 0.25 -0.55 8.50 8.68 1xm5B1 CYS 2089 HA 0.05 0.13 0.71 -0.75 4.58 4.72 1xm5B1 CYS 2089 HB2 0.01 0.03 0.01 -0.04 2.97 2.98 1xm5B1 CYS 2089 HB3 -0.04 0.25 0.24 -0.04 2.97 3.38 1xm5B1 ARG 2090 H 0.12 0.58 0.36 -0.55 8.46 8.96 1xm5B1 ARG 2090 HA 0.05 0.11 0.35 -0.75 4.34 4.09 1xm5B1 ARG 2090 HB2 0.36 0.07 0.06 -0.04 1.90 2.36 1xm5B1 ARG 2090 HB3 0.36 0.04 0.12 -0.04 1.80 2.28 1xm5B1 ARG 2090 HG2 0.13 0.09 0.13 -0.04 1.67 1.97 1xm5B1 ARG 2090 HG3 0.12 -0.02 -0.06 -0.04 1.67 1.66 1xm5B1 ARG 2090 HD2 0.15 -0.02 -0.03 -0.04 3.22 3.28 1xm5B1 ARG 2090 HD3 0.10 -0.09 0.01 -0.04 3.22 3.19 1xm5B1 GLN 2091 H 0.05 0.03 -0.06 -0.55 8.47 7.94 1xm5B1 GLN 2091 HA 0.04 0.13 0.42 -0.75 4.36 4.20 1xm5B1 GLN 2091 HB2 0.02 -0.13 0.16 -0.04 2.15 2.16 1xm5B1 GLN 2091 HB3 0.02 0.13 -0.01 -0.04 2.02 2.12 1xm5B1 GLN 2091 HG2 0.03 0.02 0.11 -0.04 2.40 2.52 1xm5B1 GLN 2091 HG3 0.04 0.13 0.08 -0.04 2.39 2.60 1xm5B1 GLN 2091 HE21 0.07 -0.03 0.08 -0.04 6.97 7.04 1xm5B1 GLN 2091 HE22 0.06 0.13 0.05 -0.04 7.69 7.89 1xm5B1 VAL 2092 H -0.03 0.06 -0.19 -0.55 8.24 7.53 1xm5B1 VAL 2092 HA -0.04 0.08 0.33 -0.75 4.13 3.74 1xm5B1 VAL 2092 HB -0.10 0.13 -0.06 -0.04 2.12 2.05 1xm5B1 VAL 2092 HG13 -0.08 -0.02 -0.26 -0.04 0.97 0.57 1xm5B1 VAL 2092 HG23 -0.04 -0.02 -0.19 -0.04 0.95 0.66 1xm5B1 VAL 2093 H -0.20 0.49 -0.13 -0.55 8.24 7.85 1xm5B1 VAL 2093 HA -0.25 0.03 0.34 -0.75 4.13 3.49 1xm5B1 VAL 2093 HB -0.62 0.05 0.10 -0.04 2.12 1.61 1xm5B1 VAL 2093 HG13 -1.29 -0.00 -0.19 -0.04 0.97 -0.56 1xm5B1 VAL 2093 HG23 -0.75 0.02 -0.00 -0.04 0.95 0.18 1xm5B1 GLU 2094 H -0.05 0.53 -0.16 -0.55 8.60 8.37 1xm5B1 GLU 2094 HA 0.04 0.02 0.46 -0.75 4.29 4.06 1xm5B1 GLU 2094 HB2 0.05 0.07 0.19 -0.04 2.09 2.36 1xm5B1 GLU 2094 HB3 0.07 -0.03 0.04 -0.04 1.99 2.03 1xm5B1 GLU 2094 HG2 0.20 -0.02 0.05 -0.04 2.34 2.53 1xm5B1 GLU 2094 HG3 0.17 0.01 0.10 -0.04 2.34 2.59 1xm5B1 LYS 2095 H -0.02 0.52 -0.08 -0.55 8.42 8.29 1xm5B1 LYS 2095 HA -0.01 0.04 0.47 -0.75 4.32 4.07 1xm5B1 LYS 2095 HB2 -0.02 0.06 0.17 -0.04 1.87 2.03 1xm5B1 LYS 2095 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.74 1xm5B1 LYS 2095 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 1xm5B1 LYS 2095 HG3 0.00 0.17 0.11 -0.04 1.46 1.70 1xm5B1 LYS 2095 HD2 -0.01 -0.05 -0.16 -0.04 1.69 1.42 1xm5B1 LYS 2095 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.62 1xm5B1 LYS 2095 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1xm5B1 LYS 2095 HE3 0.01 -0.07 -0.07 -0.04 2.99 2.83 1xm5B1 GLU 2096 H -0.02 0.68 -0.02 -0.55 8.60 8.69 1xm5B1 GLU 2096 HA -0.06 0.03 0.39 -0.75 4.29 3.90 1xm5B1 GLU 2096 HB2 0.17 0.06 0.10 -0.04 2.09 2.37 1xm5B1 GLU 2096 HB3 -0.02 -0.00 -0.02 -0.04 1.99 1.91 1xm5B1 GLU 2096 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.26 1xm5B1 GLU 2096 HG3 -0.02 0.30 0.08 -0.04 2.34 2.66 1xm5B1 ALA 2097 H -0.02 0.56 -0.14 -0.55 8.40 8.25 1xm5B1 ALA 2097 HA -0.34 -0.00 0.30 -0.75 4.34 3.55 1xm5B1 ALA 2097 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 1xm5B1 GLN 2098 H -0.04 0.30 -0.53 -0.55 8.47 7.65 1xm5B1 GLN 2098 HA -0.03 0.05 0.56 -0.75 4.36 4.19 1xm5B1 GLN 2098 HB2 -0.01 0.15 0.20 -0.04 2.15 2.45 1xm5B1 GLN 2098 HB3 -0.02 0.07 0.14 -0.04 2.02 2.17 1xm5B1 GLN 2098 HG2 -0.01 -0.00 0.03 -0.04 2.40 2.37 1xm5B1 GLN 2098 HG3 0.00 -0.04 0.06 -0.04 2.39 2.37 1xm5B1 GLN 2098 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 1xm5B1 GLN 2098 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1xm5B1 GLU 2099 H -0.06 0.50 0.06 -0.55 8.60 8.55 1xm5B1 GLU 2099 HA -0.04 0.04 0.48 -0.75 4.29 4.01 1xm5B1 GLU 2099 HB2 -0.06 0.04 0.11 -0.04 2.09 2.14 1xm5B1 GLU 2099 HB3 -0.04 -0.04 0.06 -0.04 1.99 1.92 1xm5B1 GLU 2099 HG2 -0.03 -0.05 0.04 -0.04 2.34 2.26 1xm5B1 GLU 2099 HG3 -0.04 0.33 0.09 -0.04 2.34 2.68 1xm5B1 GLN 2100 H -0.12 0.51 -0.21 -0.55 8.47 8.10 1xm5B1 GLN 2100 HA -0.08 0.14 0.72 -0.75 4.36 4.38 1xm5B1 GLN 2100 HB2 -0.24 -0.04 -0.04 -0.04 2.15 1.80 1xm5B1 GLN 2100 HB3 -0.15 -0.01 0.08 -0.04 2.02 1.91 1xm5B1 GLN 2100 HG2 -0.10 -0.01 -0.11 -0.04 2.40 2.14 1xm5B1 GLN 2100 HG3 -0.16 0.17 0.01 -0.04 2.39 2.38 1xm5B1 GLN 2100 HE21 -0.07 -0.02 -0.04 -0.04 6.97 6.79 1xm5B1 GLN 2100 HE22 -0.08 0.00 -0.04 -0.04 7.69 7.53 1xm5B1 GLY 2101 H -0.07 0.22 -0.60 -0.55 8.43 7.44 1xm5B1 GLY 2101 HA2 -0.04 0.03 0.32 -0.51 4.01 3.80 1xm5B1 GLY 2101 HA3 -0.04 -0.03 0.32 -0.51 4.01 3.75 1xm5B1 LYS 2102 H -0.11 0.38 -0.08 -0.55 8.42 8.06 1xm5B1 LYS 2102 HA -0.06 0.23 0.89 -0.75 4.32 4.63 1xm5B1 LYS 2102 HB2 -0.21 -0.11 -0.07 -0.04 1.87 1.43 1xm5B1 LYS 2102 HB3 -0.10 -0.04 -0.04 -0.04 1.79 1.57 1xm5B1 LYS 2102 HG2 -0.10 0.10 -0.13 -0.04 1.46 1.28 1xm5B1 LYS 2102 HG3 -0.17 0.07 -0.24 -0.04 1.46 1.09 1xm5B1 LYS 2102 HD2 -0.14 -0.03 -0.10 -0.04 1.69 1.38 1xm5B1 LYS 2102 HD3 -0.16 0.08 -0.06 -0.04 1.68 1.50 1xm5B1 LYS 2102 HE2 -0.34 -0.00 -0.10 -0.04 2.99 2.51 1xm5B1 LYS 2102 HE3 -0.33 -0.09 -0.13 -0.04 2.99 2.39 1xm5B1 PRO 2103 HA 0.04 0.08 0.49 -0.51 4.44 4.53 1xm5B1 PRO 2103 HB2 0.08 -0.21 0.16 -0.04 2.28 2.27 1xm5B1 PRO 2103 HB3 0.08 0.06 0.12 -0.04 2.02 2.23 1xm5B1 PRO 2103 HG2 0.06 0.08 0.11 -0.04 2.03 2.24 1xm5B1 PRO 2103 HG3 0.03 0.11 0.08 -0.04 2.03 2.21 1xm5B1 PRO 2103 HD2 -0.00 0.06 0.19 -0.04 3.68 3.88 1xm5B1 PRO 2103 HD3 -0.01 0.29 0.23 -0.04 3.65 4.11 1xm5B1 LEU 2104 H 0.07 0.22 0.20 -0.55 8.37 8.32 1xm5B1 LEU 2104 HA 0.12 0.10 0.31 -0.75 4.35 4.14 1xm5B1 LEU 2104 HB2 0.12 0.10 0.15 -0.04 1.64 1.97 1xm5B1 LEU 2104 HB3 0.16 -0.04 0.11 -0.04 1.64 1.83 1xm5B1 LEU 2104 HG 0.53 -0.04 -0.19 -0.04 1.64 1.89 1xm5B1 LEU 2104 HD13 0.23 -0.00 -0.00 -0.04 0.93 1.11 1xm5B1 LEU 2104 HD23 0.23 0.02 0.01 -0.04 0.89 1.10 1xm5B1 GLU 2105 H 0.14 0.09 -0.30 -0.55 8.60 7.99 1xm5B1 GLU 2105 HA 0.26 0.04 0.40 -0.75 4.29 4.23 1xm5B1 GLU 2105 HB2 0.17 0.00 0.05 -0.04 2.09 2.27 1xm5B1 GLU 2105 HB3 0.20 0.03 0.02 -0.04 1.99 2.20 1xm5B1 GLU 2105 HG2 0.36 0.03 -0.22 -0.04 2.34 2.47 1xm5B1 GLU 2105 HG3 0.38 -0.07 0.01 -0.04 2.34 2.63 1xm5B1 ALA 2106 H 0.03 0.17 -0.17 -0.55 8.40 7.87 1xm5B1 ALA 2106 HA -0.95 0.08 0.40 -0.75 4.34 3.11 1xm5B1 ALA 2106 HB3 -0.02 0.05 0.09 -0.04 1.41 1.48 1xm5B1 HIS 2107 H 0.03 0.43 -0.36 -0.55 8.41 7.97 1xm5B1 HIS 2107 HA -0.15 0.10 0.41 -0.75 4.63 4.23 1xm5B1 HIS 2107 HB2 -0.11 0.06 -0.07 -0.04 3.26 3.10 1xm5B1 HIS 2107 HB3 -0.20 0.05 -0.03 -0.04 3.20 2.99 1xm5B1 HIS 2107 HD2 -0.22 0.20 0.05 -0.04 6.97 6.96 1xm5B1 HIS 2107 HE1 -0.13 0.02 -0.07 -0.04 7.75 7.52 1xm5B1 TRP 2108 H 0.07 0.45 -0.15 -0.55 7.97 7.80 1xm5B1 TRP 2108 HA -0.21 -0.01 0.39 -0.75 4.62 4.04 1xm5B1 TRP 2108 HB2 -0.20 0.14 0.21 -0.04 3.23 3.34 1xm5B1 TRP 2108 HB3 -0.19 -0.04 -0.06 -0.04 3.23 2.89 1xm5B1 TRP 2108 HD1 0.02 0.25 -0.10 -0.04 7.22 7.35 1xm5B1 TRP 2108 HE1 0.06 0.02 -0.03 -0.04 10.20 10.21 1xm5B1 TRP 2108 HE3 0.28 -0.00 -0.06 -0.04 7.59 7.77 1xm5B1 TRP 2108 HZ2 0.09 -0.01 0.01 -0.04 7.44 7.48 1xm5B1 TRP 2108 HZ3 0.28 -0.00 -0.09 -0.04 7.13 7.29 1xm5B1 TRP 2108 HH2 0.13 -0.07 -0.06 -0.04 7.19 7.15 1xm5B1 ALA 2109 H -0.85 0.57 -0.11 -0.55 8.40 7.47 1xm5B1 ALA 2109 HA -2.02 -0.03 0.28 -0.75 4.34 1.82 1xm5B1 ALA 2109 HB3 -1.48 0.06 0.04 -0.04 1.41 -0.01 1xm5B1 HIS 2110 H -0.34 0.42 -0.43 -0.55 8.41 7.52 1xm5B1 HIS 2110 HA -0.19 0.03 0.34 -0.75 4.63 4.06 1xm5B1 HIS 2110 HB2 -0.21 0.15 0.11 -0.04 3.26 3.27 1xm5B1 HIS 2110 HB3 -0.23 0.14 0.12 -0.04 3.20 3.19 1xm5B1 HIS 2110 HD2 -0.03 -0.05 0.07 -0.04 6.97 6.92 1xm5B1 HIS 2110 HE1 -0.32 0.01 -0.09 -0.04 7.75 7.30 1xm5B1 MET 2111 H -0.30 0.54 -0.22 -0.55 8.47 7.95 1xm5B1 MET 2111 HA -0.31 -0.03 0.36 -0.75 4.52 3.79 1xm5B1 MET 2111 HB2 -0.18 0.21 0.19 -0.04 2.15 2.32 1xm5B1 MET 2111 HB3 -0.21 -0.10 -0.07 -0.04 2.03 1.62 1xm5B1 MET 2111 HG2 -0.70 0.50 0.09 -0.04 2.63 2.48 1xm5B1 MET 2111 HG3 -0.69 -0.12 -0.04 -0.04 2.56 1.67 1xm5B1 MET 2111 HE3 -0.61 0.04 -0.12 -0.04 2.10 1.37 1xm5B1 VAL 2112 H -0.02 0.51 -0.12 -0.55 8.24 8.07 1xm5B1 VAL 2112 HA 0.13 0.01 0.37 -0.75 4.13 3.89 1xm5B1 VAL 2112 HB 0.35 -0.05 -0.02 -0.04 2.12 2.36 1xm5B1 VAL 2112 HG13 0.53 0.02 -0.07 -0.04 0.97 1.41 1xm5B1 VAL 2112 HG23 0.36 0.03 -0.27 -0.04 0.95 1.04 1xm5B1 VAL 2113 H -0.01 0.47 -0.37 -0.55 8.24 7.78 1xm5B1 VAL 2113 HA 0.08 0.07 0.37 -0.75 4.13 3.90 1xm5B1 VAL 2113 HB 0.06 0.02 0.13 -0.04 2.12 2.29 1xm5B1 VAL 2113 HG13 0.07 -0.00 -0.19 -0.04 0.97 0.81 1xm5B1 VAL 2113 HG23 0.02 0.03 -0.12 -0.04 0.95 0.85 1xm5B1 HIS 2114 H 0.07 0.86 0.02 -0.55 8.41 8.81 1xm5B1 HIS 2114 HA -0.05 0.01 0.34 -0.75 4.63 4.18 1xm5B1 HIS 2114 HB2 -0.25 0.02 0.07 -0.04 3.26 3.07 1xm5B1 HIS 2114 HB3 -0.19 0.03 0.12 -0.04 3.20 3.12 1xm5B1 HIS 2114 HD2 0.24 0.01 -0.39 -0.04 6.97 6.78 1xm5B1 HIS 2114 HE1 -0.21 -0.02 -0.09 -0.04 7.75 7.39 1xm5B1 GLY 2115 H 0.11 0.72 -0.15 -0.55 8.43 8.57 1xm5B1 GLY 2115 HA2 0.23 -0.01 0.28 -0.51 4.01 3.99 1xm5B1 GLY 2115 HA3 0.10 0.03 0.18 -0.51 4.01 3.82 1xm5B1 SER 2116 H 0.06 0.58 -0.35 -0.55 8.46 8.21 1xm5B1 SER 2116 HA 0.03 -0.04 0.26 -0.75 4.49 3.99 1xm5B1 SER 2116 HB2 0.05 0.15 0.08 -0.04 3.95 4.18 1xm5B1 SER 2116 HB3 0.05 -0.07 -0.08 -0.04 3.93 3.80 1xm5B1 LEU 2117 H -0.08 0.48 -0.41 -0.55 8.37 7.81 1xm5B1 LEU 2117 HA -0.21 0.06 0.37 -0.75 4.35 3.82 1xm5B1 LEU 2117 HB2 -0.31 0.14 0.13 -0.04 1.64 1.56 1xm5B1 LEU 2117 HB3 -0.37 -0.10 -0.10 -0.04 1.64 1.03 1xm5B1 LEU 2117 HG -0.65 -0.06 -0.02 -0.04 1.64 0.86 1xm5B1 LEU 2117 HD13 -0.31 0.01 -0.09 -0.04 0.93 0.50 1xm5B1 LEU 2117 HD23 -0.16 0.05 -0.15 -0.04 0.89 0.60 1xm5B1 HIS 2118 H -0.08 0.47 -0.16 -0.55 8.41 8.09 1xm5B1 HIS 2118 HA -0.03 0.28 0.45 -0.75 4.63 4.57 1xm5B1 HIS 2118 HB2 -0.03 0.14 0.16 -0.04 3.26 3.49 1xm5B1 HIS 2118 HB3 -0.06 -0.05 -0.02 -0.04 3.20 3.03 1xm5B1 HIS 2118 HD2 0.26 -0.05 -0.16 -0.04 6.97 6.98 1xm5B1 HIS 2118 HE1 -0.53 -0.26 0.02 -0.04 7.75 6.94 1xm5B1 LEU 2119 H 0.05 0.42 -0.33 -0.55 8.37 7.96 1xm5B1 LEU 2119 HA -0.00 -0.01 0.36 -0.75 4.35 3.94 1xm5B1 LEU 2119 HB2 0.01 0.06 0.07 -0.04 1.64 1.74 1xm5B1 LEU 2119 HB3 -0.01 0.00 -0.14 -0.04 1.64 1.45 1xm5B1 LEU 2119 HG -0.08 0.05 -0.29 -0.04 1.64 1.28 1xm5B1 LEU 2119 HD13 -0.03 0.04 -0.25 -0.04 0.93 0.65 1xm5B1 LEU 2119 HD23 -0.02 -0.04 -0.34 -0.04 0.89 0.45 1xm5B1 LEU 2120 H 0.01 0.36 -0.43 -0.55 8.37 7.77 1xm5B1 LEU 2120 HA -0.01 0.12 0.62 -0.75 4.35 4.32 1xm5B1 LEU 2120 HB2 -0.02 0.05 0.12 -0.04 1.64 1.74 1xm5B1 LEU 2120 HB3 -0.11 -0.05 0.16 -0.04 1.64 1.59 1xm5B1 LEU 2120 HG -0.02 0.06 -0.09 -0.04 1.64 1.54 1xm5B1 LEU 2120 HD13 -0.26 -0.04 -0.14 -0.04 0.93 0.45 1xm5B1 LEU 2120 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1xm5B1 GLY 2121 H 0.01 0.44 -0.50 -0.55 8.43 7.83 1xm5B1 GLY 2121 HA2 -0.06 -0.01 0.28 -0.51 4.01 3.71 1xm5B1 GLY 2121 HA3 -0.15 0.10 0.68 -0.51 4.01 4.13 1xm5B1 TYR 2122 H 0.15 0.47 -0.09 -0.55 8.29 8.27 1xm5B1 TYR 2122 HA -0.10 0.07 0.66 -0.75 4.56 4.43 1xm5B1 TYR 2122 HB2 -0.25 -0.00 -0.23 -0.04 3.06 2.53 1xm5B1 TYR 2122 HB3 -0.19 -0.07 -0.04 -0.04 2.98 2.65 1xm5B1 TYR 2122 HD2 -0.18 0.07 -0.07 -0.04 7.15 6.93 1xm5B1 TYR 2122 HE2 -0.35 0.01 -0.05 -0.04 6.85 6.43 1xm5B1 ASP 2123 H -0.01 0.24 0.21 -0.55 8.40 8.30 1xm5B1 ASP 2123 HA -0.03 0.19 0.59 -0.75 4.63 4.63 1xm5B1 ASP 2123 HB2 -0.03 0.17 -0.21 -0.04 2.71 2.60 1xm5B1 ASP 2123 HB3 -0.05 -0.17 -0.03 -0.04 2.70 2.41 1xm5B1 HIS 2124 H -0.46 0.20 0.02 -0.55 8.41 7.63 1xm5B1 HIS 2124 HA 0.01 0.14 0.70 -0.75 4.63 4.73 1xm5B1 HIS 2124 HB2 0.03 0.00 0.15 -0.04 3.26 3.40 1xm5B1 HIS 2124 HB3 -0.02 0.07 -0.13 -0.04 3.20 3.08 1xm5B1 HIS 2124 HD2 -0.14 0.05 -0.17 -0.04 6.97 6.66 1xm5B1 HIS 2124 HE1 0.13 0.02 -0.05 -0.04 7.75 7.81 1xm5B1 ILE 2125 H -0.01 0.08 -0.02 -0.55 8.25 7.75 1xm5B1 ILE 2125 HA 0.08 0.21 0.71 -0.75 4.18 4.43 1xm5B1 ILE 2125 HB 0.01 0.04 0.02 -0.04 1.89 1.92 1xm5B1 ILE 2125 HG12 -0.03 -0.05 0.09 -0.04 1.49 1.46 1xm5B1 ILE 2125 HG13 -0.00 -0.10 0.06 -0.04 1.21 1.13 1xm5B1 ILE 2125 HG23 -0.03 0.01 0.00 -0.04 0.93 0.87 1xm5B1 ILE 2125 HD13 -0.02 0.04 0.00 -0.04 0.88 0.86 1xm5B1 GLU 2126 H 0.01 0.03 0.04 -0.55 8.60 8.14 1xm5B1 GLU 2126 HA 0.01 0.19 0.67 -0.75 4.29 4.41 1xm5B1 GLU 2126 HB2 0.00 -0.11 0.15 -0.04 2.09 2.09 1xm5B1 GLU 2126 HB3 0.00 0.02 0.09 -0.04 1.99 2.05 1xm5B1 GLU 2126 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.28 1xm5B1 GLU 2126 HG3 -0.01 0.08 0.04 -0.04 2.34 2.42 1xm5B1 ASP 2127 H 0.01 0.25 0.16 -0.55 8.40 8.28 1xm5B1 ASP 2127 HA 0.01 0.12 0.28 -0.75 4.63 4.29 1xm5B1 ASP 2127 HB2 0.01 -0.03 0.11 -0.04 2.71 2.76 1xm5B1 ASP 2127 HB3 0.00 0.05 0.03 -0.04 2.70 2.75 1xm5B1 ASP 2128 H 0.00 0.07 -0.22 -0.55 8.40 7.71 1xm5B1 ASP 2128 HA 0.00 0.13 0.52 -0.75 4.63 4.53 1xm5B1 ASP 2128 HB2 0.00 0.08 0.02 -0.04 2.71 2.77 1xm5B1 ASP 2128 HB3 0.00 0.03 0.08 -0.04 2.70 2.76 1xm5B1 GLU 2129 H 0.00 0.02 -0.14 -0.55 8.60 7.94 1xm5B1 GLU 2129 HA 0.01 0.09 0.45 -0.75 4.29 4.08 1xm5B1 GLU 2129 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.13 1xm5B1 GLU 2129 HB3 0.01 -0.02 0.16 -0.04 1.99 2.10 1xm5B1 GLU 2129 HG2 0.00 0.46 -0.09 -0.04 2.34 2.67 1xm5B1 GLU 2129 HG3 -0.03 0.05 0.09 -0.04 2.34 2.42 1xm5B1 ALA 2130 H 0.02 0.64 -0.15 -0.55 8.40 8.37 1xm5B1 ALA 2130 HA 0.06 0.10 0.53 -0.75 4.34 4.27 1xm5B1 ALA 2130 HB3 0.04 0.01 -0.06 -0.04 1.41 1.35 1xm5B1 GLU 2131 H -0.01 0.44 -0.23 -0.55 8.60 8.25 1xm5B1 GLU 2131 HA -0.06 -0.02 0.39 -0.75 4.29 3.85 1xm5B1 GLU 2131 HB2 -0.02 0.06 0.19 -0.04 2.09 2.29 1xm5B1 GLU 2131 HB3 -0.01 0.16 0.23 -0.04 1.99 2.33 1xm5B1 GLU 2131 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1xm5B1 GLU 2131 HG3 -0.01 0.01 -0.20 -0.04 2.34 2.10 1xm5B1 GLU 2132 H 0.01 0.39 -0.32 -0.55 8.60 8.13 1xm5B1 GLU 2132 HA 0.01 0.03 0.45 -0.75 4.29 4.03 1xm5B1 GLU 2132 HB2 0.03 0.01 0.12 -0.04 2.09 2.21 1xm5B1 GLU 2132 HB3 0.07 0.16 0.16 -0.04 1.99 2.34 1xm5B1 GLU 2132 HG2 0.15 -0.00 -0.12 -0.04 2.34 2.33 1xm5B1 GLU 2132 HG3 0.08 -0.03 0.05 -0.04 2.34 2.39 1xm5B1 MET 2133 H 0.01 0.38 -0.10 -0.55 8.47 8.22 1xm5B1 MET 2133 HA -0.11 0.08 0.46 -0.75 4.52 4.19 1xm5B1 MET 2133 HB2 0.04 0.09 0.09 -0.04 2.15 2.33 1xm5B1 MET 2133 HB3 -0.03 0.02 0.15 -0.04 2.03 2.13 1xm5B1 MET 2133 HG2 -0.18 -0.05 -0.30 -0.04 2.63 2.06 1xm5B1 MET 2133 HG3 -0.26 0.01 -0.06 -0.04 2.56 2.20 1xm5B1 MET 2133 HE3 -1.04 -0.02 -0.14 -0.04 2.10 0.86 1xm5B1 GLU 2134 H -0.15 0.75 0.01 -0.55 8.60 8.67 1xm5B1 GLU 2134 HA -0.33 -0.01 0.38 -0.75 4.29 3.58 1xm5B1 GLU 2134 HB2 -0.31 0.10 0.09 -0.04 2.09 1.93 1xm5B1 GLU 2134 HB3 -0.85 -0.09 0.01 -0.04 1.99 1.02 1xm5B1 GLU 2134 HG2 -0.90 -0.04 -0.01 -0.04 2.34 1.35 1xm5B1 GLU 2134 HG3 -0.28 0.14 0.06 -0.04 2.34 2.22 1xm5B1 ALA 2135 H -0.09 0.46 -0.33 -0.55 8.40 7.90 1xm5B1 ALA 2135 HA -0.03 -0.04 0.39 -0.75 4.34 3.90 1xm5B1 ALA 2135 HB3 -0.02 0.07 0.13 -0.04 1.41 1.55 1xm5B1 LEU 2136 H -0.05 0.44 -0.24 -0.55 8.37 7.98 1xm5B1 LEU 2136 HA 0.00 0.00 0.45 -0.75 4.35 4.05 1xm5B1 LEU 2136 HB2 -0.15 0.15 0.23 -0.04 1.64 1.83 1xm5B1 LEU 2136 HB3 -0.12 -0.01 -0.05 -0.04 1.64 1.42 1xm5B1 LEU 2136 HG 0.02 -0.02 0.06 -0.04 1.64 1.66 1xm5B1 LEU 2136 HD13 -0.25 0.00 -0.01 -0.04 0.93 0.63 1xm5B1 LEU 2136 HD23 0.10 -0.01 0.04 -0.04 0.89 0.99 1xm5B1 GLU 2137 H -0.03 0.55 -0.09 -0.55 8.60 8.48 1xm5B1 GLU 2137 HA 0.06 0.03 0.32 -0.75 4.29 3.94 1xm5B1 GLU 2137 HB2 0.27 0.03 0.14 -0.04 2.09 2.49 1xm5B1 GLU 2137 HB3 0.31 -0.07 -0.03 -0.04 1.99 2.16 1xm5B1 GLU 2137 HG2 0.04 -0.01 -0.09 -0.04 2.34 2.23 1xm5B1 GLU 2137 HG3 -0.03 0.38 -0.06 -0.04 2.34 2.59 1xm5B1 THR 2138 H 0.08 0.78 -0.08 -0.55 8.28 8.52 1xm5B1 THR 2138 HA 0.08 -0.07 0.34 -0.75 4.39 3.99 1xm5B1 THR 2138 HB 0.04 0.20 0.18 -0.04 4.32 4.70 1xm5B1 THR 2138 HG23 0.04 -0.03 -0.12 -0.04 1.22 1.07 1xm5B1 GLU 2139 H 0.03 0.56 -0.15 -0.55 8.60 8.49 1xm5B1 GLU 2139 HA 0.03 -0.05 0.39 -0.75 4.29 3.90 1xm5B1 GLU 2139 HB2 0.02 -0.02 0.14 -0.04 2.09 2.18 1xm5B1 GLU 2139 HB3 0.02 0.16 0.26 -0.04 1.99 2.40 1xm5B1 GLU 2139 HG2 0.03 0.06 -0.22 -0.04 2.34 2.17 1xm5B1 GLU 2139 HG3 0.02 -0.08 -0.01 -0.04 2.34 2.22 1xm5B1 ILE 2140 H 0.04 0.73 0.03 -0.55 8.25 8.50 1xm5B1 ILE 2140 HA 0.06 0.02 0.35 -0.75 4.18 3.85 1xm5B1 ILE 2140 HB 0.06 -0.02 0.05 -0.04 1.89 1.94 1xm5B1 ILE 2140 HG12 0.04 0.46 0.19 -0.04 1.49 2.13 1xm5B1 ILE 2140 HG13 0.05 -0.11 -0.05 -0.04 1.21 1.06 1xm5B1 ILE 2140 HG23 0.10 0.03 -0.14 -0.04 0.93 0.87 1xm5B1 ILE 2140 HD13 0.08 0.05 0.11 -0.04 0.88 1.08 1xm5B1 MET 2141 H 0.05 0.74 -0.19 -0.55 8.47 8.52 1xm5B1 MET 2141 HA 0.12 -0.05 0.35 -0.75 4.52 4.20 1xm5B1 MET 2141 HB2 0.01 0.11 0.12 -0.04 2.15 2.35 1xm5B1 MET 2141 HB3 0.02 0.02 -0.11 -0.04 2.03 1.92 1xm5B1 MET 2141 HG2 0.00 0.12 -0.00 -0.04 2.63 2.71 1xm5B1 MET 2141 HG3 -0.19 -0.09 -0.05 -0.04 2.56 2.19 1xm5B1 MET 2141 HE3 -0.31 0.04 0.00 -0.04 2.10 1.79 1xm5B1 LEU 2142 H 0.04 0.68 -0.03 -0.55 8.37 8.51 1xm5B1 LEU 2142 HA 0.03 0.19 0.50 -0.75 4.35 4.32 1xm5B1 LEU 2142 HB2 0.02 0.12 0.18 -0.04 1.64 1.92 1xm5B1 LEU 2142 HB3 0.01 -0.09 0.04 -0.04 1.64 1.56 1xm5B1 LEU 2142 HG 0.03 0.19 0.06 -0.04 1.64 1.88 1xm5B1 LEU 2142 HD13 0.02 -0.04 -0.04 -0.04 0.93 0.82 1xm5B1 LEU 2142 HD23 0.01 0.03 0.01 -0.04 0.89 0.90 1xm5B1 ALA 2143 H 0.04 0.63 -0.09 -0.55 8.40 8.44 1xm5B1 ALA 2143 HA 0.02 -0.03 0.39 -0.75 4.34 3.96 1xm5B1 ALA 2143 HB3 0.04 0.02 0.10 -0.04 1.41 1.54 1xm5B1 LEU 2144 H 0.08 0.30 -0.76 -0.55 8.37 7.44 1xm5B1 LEU 2144 HA 0.06 0.10 0.74 -0.75 4.35 4.50 1xm5B1 LEU 2144 HB2 0.34 0.14 0.10 -0.04 1.64 2.18 1xm5B1 LEU 2144 HB3 0.37 -0.15 0.06 -0.04 1.64 1.88 1xm5B1 LEU 2144 HG 0.18 0.23 -0.08 -0.04 1.64 1.93 1xm5B1 LEU 2144 HD13 0.26 -0.04 -0.10 -0.04 0.93 1.01 1xm5B1 LEU 2144 HD23 0.31 -0.01 -0.07 -0.04 0.89 1.07 1xm5B1 GLY 2145 H -0.06 0.52 -0.13 -0.55 8.43 8.22 1xm5B1 GLY 2145 HA2 -0.11 0.03 0.31 -0.51 4.01 3.72 1xm5B1 GLY 2145 HA3 -0.24 0.05 0.67 -0.51 4.01 3.98 1xm5B1 TYR 2146 H -0.02 0.47 0.12 -0.55 8.29 8.30 1xm5B1 TYR 2146 HA -0.01 0.07 0.82 -0.75 4.56 4.69 1xm5B1 TYR 2146 HB2 -0.05 0.10 -0.03 -0.04 3.06 3.04 1xm5B1 TYR 2146 HB3 -0.05 -0.08 0.08 -0.04 2.98 2.89 1xm5B1 TYR 2146 HD2 -0.01 0.03 -0.03 -0.04 7.15 7.10 1xm5B1 TYR 2146 HE2 0.14 -0.06 -0.11 -0.04 6.85 6.77 1xm5B1 GLU 2147 H 0.09 0.03 0.09 -0.55 8.60 8.27 1xm5B1 GLU 2147 HA 0.01 0.09 0.45 -0.75 4.29 4.08 1xm5B1 GLU 2147 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 1xm5B1 GLU 2147 HB3 0.01 -0.04 0.09 -0.04 1.99 2.01 1xm5B1 GLU 2147 HG2 -0.05 0.16 -0.59 -0.04 2.34 1.81 1xm5B1 GLU 2147 HG3 -0.03 0.03 -0.08 -0.04 2.34 2.22 1xm5B1 ASP 2148 H -0.01 0.10 0.09 -0.55 8.40 8.04 1xm5B1 ASP 2148 HA -0.03 0.13 0.48 -0.75 4.63 4.45 1xm5B1 ASP 2148 HB2 0.01 0.03 0.08 -0.04 2.71 2.79 1xm5B1 ASP 2148 HB3 0.00 0.07 0.11 -0.04 2.70 2.84 1xm5B1 PRO 2149 HA -0.27 0.08 0.34 -0.51 4.44 4.08 1xm5B1 PRO 2149 HB2 -0.97 -0.02 -0.05 -0.04 2.28 1.20 1xm5B1 PRO 2149 HB3 -0.66 0.01 0.03 -0.04 2.02 1.37 1xm5B1 PRO 2149 HG2 -0.54 -0.05 -0.07 -0.04 2.03 1.33 1xm5B1 PRO 2149 HG3 -0.75 0.02 -0.04 -0.04 2.03 1.22 1xm5B1 PRO 2149 HD2 -0.09 0.03 0.17 -0.04 3.68 3.75 1xm5B1 PRO 2149 HD3 -0.22 0.29 0.17 -0.04 3.65 3.85 1xm5B1 TYR 2150 H -0.03 -0.03 -0.56 -0.55 8.29 7.12 1xm5B1 TYR 2150 HA -0.03 0.23 0.77 -0.75 4.56 4.77 1xm5B1 TYR 2150 HB2 -0.03 0.02 0.03 -0.04 3.06 3.05 1xm5B1 TYR 2150 HB3 -0.01 -0.10 0.13 -0.04 2.98 2.95 1xm5B1 TYR 2150 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.05 1xm5B1 TYR 2150 HE2 0.06 0.00 -0.07 -0.04 6.85 6.80 1xm5B1 ILE 2151 H 0.17 0.06 0.03 -0.55 8.25 7.96 1xm5B1 ILE 2151 HA 0.05 -0.02 0.33 -0.75 4.18 3.78 1xm5B1 ILE 2151 HB 0.04 0.07 -0.08 -0.04 1.89 1.88 1xm5B1 ILE 2151 HG12 0.03 0.01 0.05 -0.04 1.49 1.53 1xm5B1 ILE 2151 HG13 0.06 -0.08 -0.03 -0.04 1.21 1.13 1xm5B1 ILE 2151 HG23 0.02 0.00 -0.01 -0.04 0.93 0.90 1xm5B1 ILE 2151 HD13 0.02 0.01 -0.01 -0.04 0.88 0.85 1xm5B1 ALA 2152 H 0.04 0.27 -0.15 -0.55 8.40 8.02 1xm5B1 ALA 2152 HA 0.01 0.06 0.17 -0.75 4.34 3.82 1xm5B1 ALA 2152 HB3 -0.01 0.11 -0.07 -0.04 1.41 1.40