============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 32 0.840 56.345 -6.860 77.392 -99.200 -91.000 TRP 35 1.040 45.962 -7.040 85.782 -99.200 -91.000 TRP6 35 1.020 43.930 -8.223 85.534 -99.200 -91.000 TYR 36 0.840 44.814 0.232 81.859 -99.200 -91.000 TYR 49 0.840 54.406 -0.279 85.113 -99.200 -91.000 PHE 62 1.000 44.109 -2.403 93.923 -99.200 -91.000 PHE 71 1.000 49.700 -12.353 81.557 -99.200 -91.000 PHE 83 1.000 33.478 -3.658 97.550 -99.200 -91.000 TYR 86 0.840 39.269 -3.867 89.991 -99.200 -91.000 TYR 87 0.840 36.999 -2.470 81.759 -99.200 -91.000 TYR 92 0.840 53.905 -10.089 72.392 -99.200 -91.000 PHE 98 1.000 41.752 -1.707 76.964 -99.200 -91.000 PHE 116 1.000 5.654 -1.689 93.038 -99.200 -91.000 PHE 118 1.000 4.377 1.329 87.601 -99.200 -91.000 PHE 139 1.000 16.719 -6.835 91.162 -99.200 -91.000 TYR 140 0.840 23.494 -8.870 96.455 -99.200 -91.000 TRP 148 1.040 7.936 -7.644 79.486 -99.200 -91.000 TRP6 148 1.020 6.305 -6.384 80.655 -99.200 -91.000 TYR 173 0.840 22.925 -4.802 91.703 -99.200 -91.000 TYR 186 0.840 -2.175 -2.243 75.660 -99.200 -91.000 HIS 189 0.900 -2.087 -9.864 71.683 -99.200 -91.000 TYR 192 0.840 -0.880 -6.497 77.042 -99.200 -91.000 HIS 198 0.900 16.513 -12.042 92.864 -99.200 -91.000 PHE 209 1.000 -1.842 -4.248 81.999 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1deeE1 ASP 2001 HA 0.02 -0.01 0.15 -0.75 4.63 4.03 1deeE1 ASP 2001 HB2 0.02 -0.03 0.03 -0.04 2.71 2.69 1deeE1 ASP 2001 HB3 0.02 -0.03 -0.16 -0.04 2.70 2.49 1deeE1 ILE 2002 H 0.03 0.17 0.01 -0.55 8.25 7.91 1deeE1 ILE 2002 HA 0.04 0.08 0.73 -0.75 4.18 4.28 1deeE1 ILE 2002 HB 0.03 -0.00 0.14 -0.04 1.89 2.01 1deeE1 ILE 2002 HG12 0.08 0.03 -0.10 -0.04 1.49 1.45 1deeE1 ILE 2002 HG13 0.06 0.04 -0.06 -0.04 1.21 1.21 1deeE1 ILE 2002 HG23 0.05 -0.03 -0.13 -0.04 0.93 0.77 1deeE1 ILE 2002 HD13 0.19 0.00 -0.10 -0.04 0.88 0.93 1deeE1 GLN 2003 H 0.03 0.18 0.18 -0.55 8.47 8.32 1deeE1 GLN 2003 HA 0.03 0.09 0.52 -0.75 4.36 4.25 1deeE1 GLN 2003 HB2 0.03 -0.08 0.18 -0.04 2.15 2.24 1deeE1 GLN 2003 HB3 0.03 0.04 -0.05 -0.04 2.02 2.00 1deeE1 GLN 2003 HG2 0.03 0.12 0.04 -0.04 2.40 2.55 1deeE1 GLN 2003 HG3 0.03 -0.01 0.02 -0.04 2.39 2.39 1deeE1 GLN 2003 HE21 0.03 0.01 0.01 -0.04 6.97 6.98 1deeE1 GLN 2003 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 1deeE1 MET 2004 H 0.04 0.23 0.18 -0.55 8.47 8.37 1deeE1 MET 2004 HA 0.02 0.26 0.85 -0.75 4.52 4.90 1deeE1 MET 2004 HB2 0.04 0.12 -0.13 -0.04 2.15 2.14 1deeE1 MET 2004 HB3 -0.01 -0.07 -0.21 -0.04 2.03 1.70 1deeE1 MET 2004 HG2 0.00 0.13 -0.17 -0.04 2.63 2.55 1deeE1 MET 2004 HG3 -0.04 -0.01 -0.55 -0.04 2.56 1.93 1deeE1 MET 2004 HE3 -0.19 -0.03 -0.41 -0.04 2.10 1.43 1deeE1 THR 2005 H 0.05 0.80 0.31 -0.55 8.28 8.90 1deeE1 THR 2005 HA 0.06 0.13 1.03 -0.75 4.39 4.85 1deeE1 THR 2005 HB 0.06 -0.00 0.10 -0.04 4.32 4.43 1deeE1 THR 2005 HG23 0.06 0.00 -0.09 -0.04 1.22 1.15 1deeE1 GLN 2006 H 0.09 0.16 0.20 -0.55 8.47 8.37 1deeE1 GLN 2006 HA 0.14 0.32 1.08 -0.75 4.36 5.15 1deeE1 GLN 2006 HB2 0.12 -0.23 0.03 -0.04 2.15 2.04 1deeE1 GLN 2006 HB3 0.13 0.10 -0.05 -0.04 2.02 2.16 1deeE1 GLN 2006 HG2 0.22 0.14 -0.16 -0.04 2.40 2.56 1deeE1 GLN 2006 HG3 0.26 0.08 -0.02 -0.04 2.39 2.66 1deeE1 GLN 2006 HE21 0.27 0.40 -0.25 -0.04 6.97 7.36 1deeE1 GLN 2006 HE22 0.35 0.05 -0.23 -0.04 7.69 7.83 1deeE1 SER 2007 H 0.15 0.74 0.34 -0.55 8.46 9.14 1deeE1 SER 2007 HA 0.08 -0.01 0.57 -0.75 4.49 4.37 1deeE1 SER 2007 HB2 0.06 0.01 -0.02 -0.04 3.95 3.96 1deeE1 SER 2007 HB3 0.06 0.03 -0.03 -0.04 3.93 3.95 1deeE1 PRO 2008 HA 0.06 0.06 0.42 -0.51 4.44 4.47 1deeE1 PRO 2008 HB2 0.05 0.07 0.17 -0.04 2.28 2.53 1deeE1 PRO 2008 HB3 0.04 0.03 0.17 -0.04 2.02 2.22 1deeE1 PRO 2008 HG2 0.06 -0.03 -0.27 -0.04 2.03 1.75 1deeE1 PRO 2008 HG3 0.05 0.05 0.02 -0.04 2.03 2.10 1deeE1 PRO 2008 HD2 0.06 0.08 0.43 -0.04 3.68 4.21 1deeE1 PRO 2008 HD3 0.04 0.14 0.26 -0.04 3.65 4.05 1deeE1 SER 2009 H 0.05 0.12 0.22 -0.55 8.46 8.30 1deeE1 SER 2009 HA 0.07 0.28 0.63 -0.75 4.49 4.72 1deeE1 SER 2009 HB2 0.04 -0.03 0.12 -0.04 3.95 4.04 1deeE1 SER 2009 HB3 0.05 0.04 0.16 -0.04 3.93 4.14 1deeE1 SER 2010 H 0.05 0.18 -0.01 -0.55 8.46 8.14 1deeE1 SER 2010 HA 0.08 0.28 0.70 -0.75 4.49 4.79 1deeE1 SER 2010 HB2 0.04 0.07 -0.28 -0.04 3.95 3.74 1deeE1 SER 2010 HB3 0.03 -0.08 -0.03 -0.04 3.93 3.81 1deeE1 LEU 2011 H 0.10 0.73 0.34 -0.55 8.37 8.99 1deeE1 LEU 2011 HA 0.07 0.04 0.57 -0.75 4.35 4.27 1deeE1 LEU 2011 HB2 0.06 0.03 0.12 -0.04 1.64 1.81 1deeE1 LEU 2011 HB3 0.06 0.05 -0.08 -0.04 1.64 1.63 1deeE1 LEU 2011 HG 0.08 0.01 -0.11 -0.04 1.64 1.59 1deeE1 LEU 2011 HD13 0.08 -0.01 -0.28 -0.04 0.93 0.68 1deeE1 LEU 2011 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.81 1deeE1 SER 2012 H 0.09 0.16 0.14 -0.55 8.46 8.30 1deeE1 SER 2012 HA 0.17 0.31 0.82 -0.75 4.49 5.04 1deeE1 SER 2012 HB2 0.13 -0.01 0.11 -0.04 3.95 4.14 1deeE1 SER 2012 HB3 0.22 0.02 -0.04 -0.04 3.93 4.09 1deeE1 ALA 2013 H 0.23 0.77 0.34 -0.55 8.40 9.20 1deeE1 ALA 2013 HA 0.11 0.11 0.59 -0.75 4.34 4.40 1deeE1 ALA 2013 HB3 0.12 0.02 -0.13 -0.04 1.41 1.38 1deeE1 SER 2014 H 0.11 0.21 0.16 -0.55 8.46 8.40 1deeE1 SER 2014 HA 0.22 0.15 0.93 -0.75 4.49 5.04 1deeE1 SER 2014 HB2 0.06 0.04 0.09 -0.04 3.95 4.11 1deeE1 SER 2014 HB3 0.05 0.06 0.00 -0.04 3.93 4.00 1deeE1 VAL 2015 H 0.21 0.13 0.08 -0.55 8.24 8.11 1deeE1 VAL 2015 HA 0.05 0.04 0.19 -0.75 4.13 3.66 1deeE1 VAL 2015 HB 0.07 -0.01 0.07 -0.04 2.12 2.22 1deeE1 VAL 2015 HG13 0.03 0.03 -0.00 -0.04 0.97 0.98 1deeE1 VAL 2015 HG23 0.25 -0.01 -0.07 -0.04 0.95 1.07 1deeE1 GLY 2016 H -0.04 0.60 0.13 -0.55 8.43 8.57 1deeE1 GLY 2016 HA2 -0.03 0.00 0.32 -0.51 4.01 3.79 1deeE1 GLY 2016 HA3 -0.01 0.12 0.71 -0.51 4.01 4.32 1deeE1 ASP 2017 H -0.01 0.44 -0.20 -0.55 8.40 8.08 1deeE1 ASP 2017 HA -0.02 0.06 0.50 -0.75 4.63 4.41 1deeE1 ASP 2017 HB2 0.01 0.06 0.10 -0.04 2.71 2.84 1deeE1 ASP 2017 HB3 -0.01 0.07 -0.06 -0.04 2.70 2.66 1deeE1 ARG 2018 H -0.04 0.10 0.20 -0.55 8.46 8.17 1deeE1 ARG 2018 HA -0.10 0.32 0.58 -0.75 4.34 4.37 1deeE1 ARG 2018 HB2 -0.06 0.10 0.18 -0.04 1.90 2.08 1deeE1 ARG 2018 HB3 -0.05 -0.11 0.20 -0.04 1.80 1.80 1deeE1 ARG 2018 HG2 -0.08 -0.03 -0.29 -0.04 1.67 1.24 1deeE1 ARG 2018 HG3 -0.09 0.03 0.00 -0.04 1.67 1.57 1deeE1 ARG 2018 HD2 -0.05 0.01 0.02 -0.04 3.22 3.16 1deeE1 ARG 2018 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.07 1deeE1 VAL 2019 H -0.15 0.69 0.27 -0.55 8.24 8.49 1deeE1 VAL 2019 HA -0.07 0.18 0.91 -0.75 4.13 4.40 1deeE1 VAL 2019 HB -0.20 -0.07 0.05 -0.04 2.12 1.85 1deeE1 VAL 2019 HG13 -0.11 0.01 -0.22 -0.04 0.97 0.61 1deeE1 VAL 2019 HG23 -0.10 0.03 -0.24 -0.04 0.95 0.60 1deeE1 THR 2020 H -0.07 0.24 0.09 -0.55 8.28 8.00 1deeE1 THR 2020 HA -0.14 0.38 1.01 -0.75 4.39 4.88 1deeE1 THR 2020 HB -0.04 -0.04 0.07 -0.04 4.32 4.26 1deeE1 THR 2020 HG23 -0.05 -0.00 -0.18 -0.04 1.22 0.95 1deeE1 ILE 2021 H -0.21 0.67 0.34 -0.55 8.25 8.50 1deeE1 ILE 2021 HA 0.02 0.22 0.92 -0.75 4.18 4.58 1deeE1 ILE 2021 HB -0.33 -0.09 0.06 -0.04 1.89 1.49 1deeE1 ILE 2021 HG12 -0.00 0.06 -0.13 -0.04 1.49 1.38 1deeE1 ILE 2021 HG13 -0.14 -0.13 -0.34 -0.04 1.21 0.55 1deeE1 ILE 2021 HG23 0.25 0.02 -0.16 -0.04 0.93 1.00 1deeE1 ILE 2021 HD13 -0.31 -0.01 -0.14 -0.04 0.88 0.38 1deeE1 THR 2022 H 0.13 0.82 0.44 -0.55 8.28 9.13 1deeE1 THR 2022 HA 0.24 0.22 1.19 -0.75 4.39 5.28 1deeE1 THR 2022 HB 0.11 -0.03 0.07 -0.04 4.32 4.43 1deeE1 THR 2022 HG23 0.12 0.00 -0.07 -0.04 1.22 1.22 1deeE1 CYS 2023 H 0.33 0.84 0.39 -0.55 8.50 9.51 1deeE1 CYS 2023 HA 0.16 0.21 0.91 -0.75 4.58 5.10 1deeE1 CYS 2023 HB2 0.12 -0.02 -0.25 -0.04 2.97 2.78 1deeE1 CYS 2023 HB3 0.15 -0.02 -0.04 -0.04 2.97 3.02 1deeE1 ARG 2024 H 0.10 0.69 0.37 -0.55 8.46 9.06 1deeE1 ARG 2024 HA 0.16 0.39 1.16 -0.75 4.34 5.29 1deeE1 ARG 2024 HB2 0.07 -0.03 0.10 -0.04 1.90 2.00 1deeE1 ARG 2024 HB3 0.06 0.06 0.04 -0.04 1.80 1.92 1deeE1 ARG 2024 HG2 0.07 0.00 0.02 -0.04 1.67 1.72 1deeE1 ARG 2024 HG3 0.09 -0.04 -0.20 -0.04 1.67 1.47 1deeE1 ARG 2024 HD2 0.05 -0.01 -0.06 -0.04 3.22 3.15 1deeE1 ARG 2024 HD3 0.03 0.01 -0.05 -0.04 3.22 3.17 1deeE1 THR 2025 H 0.12 0.45 0.32 -0.55 8.28 8.63 1deeE1 THR 2025 HA 0.05 0.35 0.99 -0.75 4.39 5.02 1deeE1 THR 2025 HB 0.06 -0.03 0.07 -0.04 4.32 4.37 1deeE1 THR 2025 HG23 0.06 -0.02 -0.23 -0.04 1.22 0.98 1deeE1 SER 2026 H 0.04 0.36 0.25 -0.55 8.46 8.56 1deeE1 SER 2026 HA 0.03 0.07 0.48 -0.75 4.49 4.33 1deeE1 SER 2026 HB2 0.03 0.02 0.16 -0.04 3.95 4.12 1deeE1 SER 2026 HB3 0.03 0.01 0.23 -0.04 3.93 4.17 1deeE1 GLN 2027 H 0.05 0.17 -0.19 -0.55 8.47 7.95 1deeE1 GLN 2027 HA 0.03 0.12 0.60 -0.75 4.36 4.36 1deeE1 GLN 2027 HB2 0.06 -0.01 0.05 -0.04 2.15 2.21 1deeE1 GLN 2027 HB3 0.05 0.10 -0.11 -0.04 2.02 2.02 1deeE1 GLN 2027 HG2 0.06 -0.15 -0.09 -0.04 2.40 2.18 1deeE1 GLN 2027 HG3 0.10 0.06 -0.25 -0.04 2.39 2.26 1deeE1 GLN 2027 HE21 0.09 0.01 -0.07 -0.04 6.97 6.96 1deeE1 GLN 2027 HE22 0.14 0.04 -0.07 -0.04 7.69 7.76 1deeE1 SER 2028 H 0.02 0.12 0.07 -0.55 8.46 8.12 1deeE1 SER 2028 HA -0.01 0.22 0.35 -0.75 4.49 4.29 1deeE1 SER 2028 HB2 -0.03 0.03 0.11 -0.04 3.95 4.02 1deeE1 SER 2028 HB3 -0.04 0.07 0.14 -0.04 3.93 4.07 1deeE1 ILE 2029 H -0.00 0.53 0.34 -0.55 8.25 8.57 1deeE1 ILE 2029 HA -0.65 0.23 0.77 -0.75 4.18 3.77 1deeE1 ILE 2029 HB 0.02 -0.05 0.11 -0.04 1.89 1.94 1deeE1 ILE 2029 HG12 0.22 0.24 -0.08 -0.04 1.49 1.82 1deeE1 ILE 2029 HG13 0.06 -0.23 -0.54 -0.04 1.21 0.46 1deeE1 ILE 2029 HG23 0.06 0.08 -0.09 -0.04 0.93 0.93 1deeE1 ILE 2029 HD13 -0.48 0.04 -0.31 -0.04 0.88 0.10 1deeE1 SER 2030 H -0.17 0.02 0.07 -0.55 8.46 7.83 1deeE1 SER 2030 HA -0.09 -0.24 0.49 -0.75 4.49 3.90 1deeE1 SER 2030 HB2 -0.14 0.07 0.10 -0.04 3.95 3.94 1deeE1 SER 2030 HB3 -0.14 0.01 0.06 -0.04 3.93 3.82 1deeE1 SER 2031 H 0.22 -0.19 0.00 -0.55 8.46 7.95 1deeE1 SER 2031 HA 0.45 0.05 0.20 -0.75 4.49 4.44 1deeE1 SER 2031 HB2 -0.07 0.09 0.05 -0.04 3.95 3.98 1deeE1 SER 2031 HB3 -0.02 -0.00 0.04 -0.04 3.93 3.90 1deeE1 TYR 2032 H -0.14 0.61 -0.64 -0.55 8.29 7.56 1deeE1 TYR 2032 HA -0.01 0.04 0.70 -0.75 4.56 4.53 1deeE1 TYR 2032 HB2 0.07 0.13 0.18 -0.04 3.06 3.40 1deeE1 TYR 2032 HB3 0.05 -0.11 -0.00 -0.04 2.98 2.88 1deeE1 TYR 2032 HD2 0.14 -0.04 0.04 -0.04 7.15 7.25 1deeE1 TYR 2032 HE2 0.10 -0.04 0.02 -0.04 6.85 6.88 1deeE1 LEU 2033 H -0.17 0.44 -0.16 -0.55 8.37 7.93 1deeE1 LEU 2033 HA -0.34 0.37 1.06 -0.75 4.35 4.69 1deeE1 LEU 2033 HB2 -1.18 -0.05 -0.30 -0.04 1.64 0.07 1deeE1 LEU 2033 HB3 -0.92 -0.02 -0.12 -0.04 1.64 0.54 1deeE1 LEU 2033 HG -0.73 0.11 -0.09 -0.04 1.64 0.89 1deeE1 LEU 2033 HD13 -0.73 -0.02 -0.28 -0.04 0.93 -0.14 1deeE1 LEU 2033 HD23 -0.76 -0.01 -0.33 -0.04 0.89 -0.25 1deeE1 ASN 2034 H -0.30 0.70 0.36 -0.55 8.53 8.74 1deeE1 ASN 2034 HA -0.09 0.25 0.98 -0.75 4.76 5.15 1deeE1 ASN 2034 HB2 -0.07 -0.03 0.00 -0.04 2.88 2.74 1deeE1 ASN 2034 HB3 -0.19 0.10 0.10 -0.04 2.79 2.76 1deeE1 ASN 2034 HD21 0.00 -0.00 -0.14 -0.04 7.03 6.85 1deeE1 ASN 2034 HD22 -0.02 0.03 -0.16 -0.04 7.74 7.55 1deeE1 TRP 2035 H 0.03 0.74 0.38 -0.55 7.97 8.57 1deeE1 TRP 2035 HA 0.03 0.31 1.18 -0.75 4.62 5.38 1deeE1 TRP 2035 HB2 -0.06 -0.10 0.12 -0.04 3.23 3.16 1deeE1 TRP 2035 HB3 0.04 0.06 -0.07 -0.04 3.23 3.21 1deeE1 TRP 2035 HD1 -0.03 0.02 -0.24 -0.04 7.22 6.92 1deeE1 TRP 2035 HE1 0.04 0.06 -0.22 -0.04 10.20 10.04 1deeE1 TRP 2035 HE3 0.15 0.11 -0.20 -0.04 7.59 7.61 1deeE1 TRP 2035 HZ2 0.10 0.01 -0.46 -0.04 7.44 7.04 1deeE1 TRP 2035 HZ3 0.11 -0.00 -0.35 -0.04 7.13 6.85 1deeE1 TRP 2035 HH2 0.07 0.01 -0.51 -0.04 7.19 6.73 1deeE1 TYR 2036 H 0.49 0.69 0.38 -0.55 8.29 9.30 1deeE1 TYR 2036 HA 0.19 0.31 1.11 -0.75 4.56 5.42 1deeE1 TYR 2036 HB2 0.33 -0.05 -0.00 -0.04 3.06 3.29 1deeE1 TYR 2036 HB3 0.20 0.02 -0.07 -0.04 2.98 3.09 1deeE1 TYR 2036 HD2 0.12 0.06 -0.44 -0.04 7.15 6.85 1deeE1 TYR 2036 HE2 -0.03 -0.02 -0.19 -0.04 6.85 6.57 1deeE1 GLN 2037 H 0.21 0.54 0.37 -0.55 8.47 9.05 1deeE1 GLN 2037 HA -0.12 0.29 1.01 -0.75 4.36 4.79 1deeE1 GLN 2037 HB2 0.14 -0.01 -0.04 -0.04 2.15 2.19 1deeE1 GLN 2037 HB3 0.03 -0.04 0.09 -0.04 2.02 2.06 1deeE1 GLN 2037 HG2 -0.09 0.00 -0.36 -0.04 2.40 1.90 1deeE1 GLN 2037 HG3 -0.31 0.05 -0.10 -0.04 2.39 1.99 1deeE1 GLN 2037 HE21 0.15 -0.03 -0.10 -0.04 6.97 6.95 1deeE1 GLN 2037 HE22 0.28 0.02 -0.09 -0.04 7.69 7.85 1deeE1 GLN 2038 H -0.13 0.74 0.32 -0.55 8.47 8.84 1deeE1 GLN 2038 HA 0.05 0.19 0.79 -0.75 4.36 4.63 1deeE1 GLN 2038 HB2 0.18 -0.07 -0.20 -0.04 2.15 2.02 1deeE1 GLN 2038 HB3 0.24 -0.05 -0.03 -0.04 2.02 2.13 1deeE1 GLN 2038 HG2 0.07 0.04 -0.36 -0.04 2.40 2.11 1deeE1 GLN 2038 HG3 0.05 0.16 -0.20 -0.04 2.39 2.35 1deeE1 GLN 2038 HE21 -0.03 -0.12 -0.03 -0.04 6.97 6.74 1deeE1 GLN 2038 HE22 0.00 0.63 0.13 -0.04 7.69 8.42 1deeE1 LYS 2039 H 0.02 0.21 0.06 -0.55 8.42 8.16 1deeE1 LYS 2039 HA 0.01 0.15 0.91 -0.75 4.32 4.62 1deeE1 LYS 2039 HB2 0.02 -0.02 0.04 -0.04 1.87 1.87 1deeE1 LYS 2039 HB3 0.02 0.07 0.15 -0.04 1.79 1.99 1deeE1 LYS 2039 HG2 0.01 0.07 -0.08 -0.04 1.46 1.41 1deeE1 LYS 2039 HG3 0.01 -0.08 -0.16 -0.04 1.46 1.19 1deeE1 LYS 2039 HD2 0.04 -0.06 -0.01 -0.04 1.69 1.61 1deeE1 LYS 2039 HD3 0.04 0.02 0.04 -0.04 1.68 1.74 1deeE1 LYS 2039 HE2 0.07 0.13 -0.13 -0.04 2.99 3.02 1deeE1 LYS 2039 HE3 0.05 -0.10 -0.06 -0.04 2.99 2.85 1deeE1 PRO 2040 HA 0.02 0.01 0.51 -0.51 4.44 4.47 1deeE1 PRO 2040 HB2 0.01 0.02 0.11 -0.04 2.28 2.38 1deeE1 PRO 2040 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1deeE1 PRO 2040 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 1deeE1 PRO 2040 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 1deeE1 PRO 2040 HD2 0.02 0.13 0.23 -0.04 3.68 4.02 1deeE1 PRO 2040 HD3 0.02 0.15 0.24 -0.04 3.65 4.02 1deeE1 GLY 2041 H 0.01 0.13 0.19 -0.55 8.43 8.22 1deeE1 GLY 2041 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 1deeE1 GLY 2041 HA3 0.01 0.05 0.37 -0.51 4.01 3.93 1deeE1 LYS 2042 H 0.01 0.43 -0.41 -0.55 8.42 7.90 1deeE1 LYS 2042 HA 0.01 0.14 0.92 -0.75 4.32 4.63 1deeE1 LYS 2042 HB2 0.02 -0.04 -0.03 -0.04 1.87 1.78 1deeE1 LYS 2042 HB3 0.02 0.06 0.06 -0.04 1.79 1.89 1deeE1 LYS 2042 HG2 0.01 0.01 -0.05 -0.04 1.46 1.39 1deeE1 LYS 2042 HG3 0.01 0.09 -0.21 -0.04 1.46 1.31 1deeE1 LYS 2042 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 1deeE1 LYS 2042 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 1deeE1 LYS 2042 HE2 0.02 0.09 0.00 -0.04 2.99 3.06 1deeE1 LYS 2042 HE3 0.02 -0.03 0.02 -0.04 2.99 2.95 1deeE1 ALA 2043 H 0.01 0.07 0.13 -0.55 8.40 8.06 1deeE1 ALA 2043 HA -0.02 0.11 0.56 -0.75 4.34 4.23 1deeE1 ALA 2043 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 1deeE1 PRO 2044 HA 0.09 0.24 0.57 -0.51 4.44 4.83 1deeE1 PRO 2044 HB2 -0.06 -0.03 -0.09 -0.04 2.28 2.06 1deeE1 PRO 2044 HB3 0.07 -0.00 -0.07 -0.04 2.02 1.98 1deeE1 PRO 2044 HG2 -0.22 0.01 -0.01 -0.04 2.03 1.78 1deeE1 PRO 2044 HG3 -0.07 0.07 -0.02 -0.04 2.03 1.96 1deeE1 PRO 2044 HD2 -0.07 0.06 0.16 -0.04 3.68 3.79 1deeE1 PRO 2044 HD3 -0.06 0.12 0.20 -0.04 3.65 3.87 1deeE1 LYS 2045 H 0.17 0.59 0.38 -0.55 8.42 9.00 1deeE1 LYS 2045 HA 0.11 0.12 0.79 -0.75 4.32 4.59 1deeE1 LYS 2045 HB2 0.07 0.13 0.19 -0.04 1.87 2.22 1deeE1 LYS 2045 HB3 0.04 0.01 -0.11 -0.04 1.79 1.69 1deeE1 LYS 2045 HG2 0.05 0.05 -0.06 -0.04 1.46 1.45 1deeE1 LYS 2045 HG3 0.03 -0.01 -0.04 -0.04 1.46 1.40 1deeE1 LYS 2045 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 1deeE1 LYS 2045 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1deeE1 LYS 2045 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 1deeE1 LYS 2045 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 1deeE1 LEU 2046 H 0.12 0.16 0.11 -0.55 8.37 8.22 1deeE1 LEU 2046 HA -0.16 0.10 0.66 -0.75 4.35 4.19 1deeE1 LEU 2046 HB2 0.17 0.00 0.01 -0.04 1.64 1.78 1deeE1 LEU 2046 HB3 0.05 0.00 0.11 -0.04 1.64 1.76 1deeE1 LEU 2046 HG 0.01 0.00 -0.40 -0.04 1.64 1.21 1deeE1 LEU 2046 HD13 -0.33 0.01 -0.12 -0.04 0.93 0.45 1deeE1 LEU 2046 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 1deeE1 LEU 2047 H -0.11 0.67 0.42 -0.55 8.37 8.81 1deeE1 LEU 2047 HA -0.09 0.17 0.94 -0.75 4.35 4.62 1deeE1 LEU 2047 HB2 -0.01 0.06 0.05 -0.04 1.64 1.71 1deeE1 LEU 2047 HB3 -0.27 -0.02 -0.08 -0.04 1.64 1.23 1deeE1 LEU 2047 HG -0.03 -0.01 -0.16 -0.04 1.64 1.40 1deeE1 LEU 2047 HD13 -0.25 -0.01 -0.18 -0.04 0.93 0.45 1deeE1 LEU 2047 HD23 -0.44 0.02 -0.11 -0.04 0.89 0.31 1deeE1 ILE 2048 H 0.03 0.33 0.32 -0.55 8.25 8.39 1deeE1 ILE 2048 HA 0.06 0.33 0.88 -0.75 4.18 4.70 1deeE1 ILE 2048 HB 0.29 -0.13 -0.03 -0.04 1.89 1.98 1deeE1 ILE 2048 HG12 0.01 0.12 -0.32 -0.04 1.49 1.27 1deeE1 ILE 2048 HG13 -0.00 -0.11 -0.67 -0.04 1.21 0.39 1deeE1 ILE 2048 HG23 0.11 0.03 -0.55 -0.04 0.93 0.48 1deeE1 ILE 2048 HD13 -0.08 -0.01 -0.35 -0.04 0.88 0.40 1deeE1 TYR 2049 H -0.13 0.83 0.21 -0.55 8.29 8.65 1deeE1 TYR 2049 HA -0.03 0.09 0.87 -0.75 4.56 4.74 1deeE1 TYR 2049 HB2 0.01 -0.04 0.03 -0.04 3.06 3.02 1deeE1 TYR 2049 HB3 -0.03 0.00 -0.14 -0.04 2.98 2.77 1deeE1 TYR 2049 HD2 0.02 -0.04 -0.21 -0.04 7.15 6.88 1deeE1 TYR 2049 HE2 0.03 0.03 -0.24 -0.04 6.85 6.62 1deeE1 ALA 2050 H 0.16 0.10 0.04 -0.55 8.40 8.16 1deeE1 ALA 2050 HA 0.10 0.09 0.50 -0.75 4.34 4.27 1deeE1 ALA 2050 HB3 0.06 0.02 0.10 -0.04 1.41 1.56 1deeE1 ALA 2051 H -0.00 0.55 -0.03 -0.55 8.40 8.37 1deeE1 ALA 2051 HA 0.14 0.03 0.23 -0.75 4.34 3.99 1deeE1 ALA 2051 HB3 0.24 -0.01 -0.12 -0.04 1.41 1.47 1deeE1 SER 2052 H -0.03 0.46 -0.25 -0.55 8.46 8.09 1deeE1 SER 2052 HA 0.02 0.06 0.77 -0.75 4.49 4.59 1deeE1 SER 2052 HB2 -0.02 -0.04 0.15 -0.04 3.95 4.00 1deeE1 SER 2052 HB3 0.03 0.12 -0.22 -0.04 3.93 3.82 1deeE1 SER 2053 H -0.23 0.40 0.15 -0.55 8.46 8.23 1deeE1 SER 2053 HA -0.20 0.06 0.63 -0.75 4.49 4.22 1deeE1 SER 2053 HB2 -1.46 -0.02 0.11 -0.04 3.95 2.54 1deeE1 SER 2053 HB3 -0.67 0.03 0.03 -0.04 3.93 3.27 1deeE1 LEU 2054 H -0.08 0.13 0.24 -0.55 8.37 8.10 1deeE1 LEU 2054 HA 0.00 0.15 0.70 -0.75 4.35 4.45 1deeE1 LEU 2054 HB2 0.01 -0.11 0.16 -0.04 1.64 1.66 1deeE1 LEU 2054 HB3 0.04 0.14 -0.01 -0.04 1.64 1.77 1deeE1 LEU 2054 HG 0.01 -0.01 0.08 -0.04 1.64 1.67 1deeE1 LEU 2054 HD13 0.06 0.05 -0.06 -0.04 0.93 0.94 1deeE1 LEU 2054 HD23 0.05 0.02 -0.14 -0.04 0.89 0.78 1deeE1 GLN 2055 H 0.10 0.58 0.20 -0.55 8.47 8.80 1deeE1 GLN 2055 HA 0.30 0.01 0.47 -0.75 4.36 4.39 1deeE1 GLN 2055 HB2 0.11 0.06 -0.23 -0.04 2.15 2.04 1deeE1 GLN 2055 HB3 0.06 0.11 -0.09 -0.04 2.02 2.06 1deeE1 GLN 2055 HG2 0.07 -0.03 -0.10 -0.04 2.40 2.30 1deeE1 GLN 2055 HG3 0.03 -0.06 -0.17 -0.04 2.39 2.14 1deeE1 GLN 2055 HE21 -0.05 -0.00 0.01 -0.04 6.97 6.88 1deeE1 GLN 2055 HE22 -0.16 -0.02 -0.03 -0.04 7.69 7.43 1deeE1 SER 2056 H 0.08 0.07 0.12 -0.55 8.46 8.19 1deeE1 SER 2056 HA 0.05 0.04 0.42 -0.75 4.49 4.24 1deeE1 SER 2056 HB2 0.03 -0.00 0.12 -0.04 3.95 4.06 1deeE1 SER 2056 HB3 0.03 0.01 0.04 -0.04 3.93 3.98 1deeE1 GLY 2057 H 0.04 0.14 0.15 -0.55 8.43 8.21 1deeE1 GLY 2057 HA2 0.03 -0.05 0.33 -0.51 4.01 3.82 1deeE1 GLY 2057 HA3 0.03 0.14 0.62 -0.51 4.01 4.29 1deeE1 VAL 2058 H 0.04 0.44 -0.41 -0.55 8.24 7.76 1deeE1 VAL 2058 HA 0.02 0.04 0.46 -0.75 4.13 3.89 1deeE1 VAL 2058 HB 0.03 0.04 0.16 -0.04 2.12 2.31 1deeE1 VAL 2058 HG13 -0.10 0.03 -0.04 -0.04 0.97 0.82 1deeE1 VAL 2058 HG23 -0.03 0.00 0.10 -0.04 0.95 0.98 1deeE1 PRO 2059 HA 0.09 0.03 0.47 -0.51 4.44 4.51 1deeE1 PRO 2059 HB2 0.26 -0.06 0.07 -0.04 2.28 2.51 1deeE1 PRO 2059 HB3 0.09 -0.00 0.12 -0.04 2.02 2.18 1deeE1 PRO 2059 HG2 0.21 0.01 0.08 -0.04 2.03 2.28 1deeE1 PRO 2059 HG3 0.11 0.09 0.12 -0.04 2.03 2.31 1deeE1 PRO 2059 HD2 0.23 0.06 0.20 -0.04 3.68 4.13 1deeE1 PRO 2059 HD3 0.09 0.24 0.30 -0.04 3.65 4.24 1deeE1 SER 2060 H 0.04 0.12 0.19 -0.55 8.46 8.26 1deeE1 SER 2060 HA 0.04 0.21 0.40 -0.75 4.49 4.40 1deeE1 SER 2060 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.87 1deeE1 SER 2060 HB3 0.00 0.04 0.15 -0.04 3.93 4.08 1deeE1 ARG 2061 H -0.03 -0.01 -0.48 -0.55 8.46 7.39 1deeE1 ARG 2061 HA -0.13 0.08 0.49 -0.75 4.34 4.03 1deeE1 ARG 2061 HB2 -0.28 -0.17 0.06 -0.04 1.90 1.47 1deeE1 ARG 2061 HB3 -0.15 0.01 0.04 -0.04 1.80 1.66 1deeE1 ARG 2061 HG2 -0.15 -0.07 -0.07 -0.04 1.67 1.35 1deeE1 ARG 2061 HG3 -0.81 0.06 -0.22 -0.04 1.67 0.66 1deeE1 ARG 2061 HD2 -0.30 0.08 -0.11 -0.04 3.22 2.85 1deeE1 ARG 2061 HD3 -0.14 0.01 -0.03 -0.04 3.22 3.02 1deeE1 PHE 2062 H 0.09 0.42 -0.33 -0.55 8.34 7.97 1deeE1 PHE 2062 HA -0.14 0.20 0.82 -0.75 4.62 4.74 1deeE1 PHE 2062 HB2 -0.04 0.18 0.05 -0.04 3.15 3.29 1deeE1 PHE 2062 HB3 -0.09 -0.04 -0.10 -0.04 3.06 2.78 1deeE1 PHE 2062 HD2 -0.11 0.08 -0.04 -0.04 7.28 7.17 1deeE1 PHE 2062 HE2 -0.08 -0.01 -0.07 -0.04 7.38 7.18 1deeE1 PHE 2062 HZ 0.07 0.01 -0.07 -0.04 7.32 7.28 1deeE1 SER 2063 H -0.06 0.37 0.34 -0.55 8.46 8.57 1deeE1 SER 2063 HA -0.02 0.11 0.67 -0.75 4.49 4.50 1deeE1 SER 2063 HB2 -0.04 0.01 0.07 -0.04 3.95 3.95 1deeE1 SER 2063 HB3 -0.04 0.13 -0.15 -0.04 3.93 3.84 1deeE1 GLY 2064 H -0.02 0.26 0.30 -0.55 8.43 8.42 1deeE1 GLY 2064 HA2 -0.09 0.32 1.18 -0.51 4.01 4.91 1deeE1 GLY 2064 HA3 0.03 0.12 0.46 -0.51 4.01 4.11 1deeE1 SER 2065 H 0.15 0.40 0.45 -0.55 8.46 8.91 1deeE1 SER 2065 HA 0.06 0.10 0.53 -0.75 4.49 4.42 1deeE1 SER 2065 HB2 -0.00 -0.09 0.17 -0.04 3.95 3.98 1deeE1 SER 2065 HB3 -0.00 0.11 -0.24 -0.04 3.93 3.76 1deeE1 GLY 2066 H -0.02 0.09 0.16 -0.55 8.43 8.11 1deeE1 GLY 2066 HA2 -0.19 -0.01 0.48 -0.51 4.01 3.78 1deeE1 GLY 2066 HA3 -0.24 0.29 1.11 -0.51 4.01 4.66 1deeE1 SER 2067 H -0.55 0.39 0.29 -0.55 8.46 8.05 1deeE1 SER 2067 HA -0.26 -0.01 0.52 -0.75 4.49 3.99 1deeE1 SER 2067 HB2 -0.11 -0.08 0.09 -0.04 3.95 3.81 1deeE1 SER 2067 HB3 -0.10 0.21 -0.05 -0.04 3.93 3.95 1deeE1 GLY 2068 H -0.04 -0.08 0.16 -0.55 8.43 7.93 1deeE1 GLY 2068 HA2 -0.06 -0.15 0.52 -0.51 4.01 3.81 1deeE1 GLY 2068 HA3 -0.10 0.19 0.48 -0.51 4.01 4.06 1deeE1 THR 2069 H -0.17 0.32 0.41 -0.55 8.28 8.28 1deeE1 THR 2069 HA 0.12 0.21 1.00 -0.75 4.39 4.96 1deeE1 THR 2069 HB 0.01 0.07 0.01 -0.04 4.32 4.37 1deeE1 THR 2069 HG23 0.02 0.02 -0.34 -0.04 1.22 0.88 1deeE1 ASP 2070 H -0.34 0.21 0.19 -0.55 8.40 7.91 1deeE1 ASP 2070 HA 0.03 0.33 1.24 -0.75 4.63 5.47 1deeE1 ASP 2070 HB2 -0.13 -0.08 0.19 -0.04 2.71 2.65 1deeE1 ASP 2070 HB3 -0.07 0.04 -0.03 -0.04 2.70 2.61 1deeE1 PHE 2071 H 0.29 0.83 0.38 -0.55 8.34 9.29 1deeE1 PHE 2071 HA 0.11 0.23 1.07 -0.75 4.62 5.28 1deeE1 PHE 2071 HB2 0.17 -0.03 -0.06 -0.04 3.15 3.18 1deeE1 PHE 2071 HB3 0.29 0.13 0.02 -0.04 3.06 3.46 1deeE1 PHE 2071 HD2 0.04 0.20 -0.36 -0.04 7.28 7.12 1deeE1 PHE 2071 HE2 -0.05 0.07 -0.42 -0.04 7.38 6.94 1deeE1 PHE 2071 HZ -0.09 -0.30 -0.41 -0.04 7.32 6.48 1deeE1 THR 2072 H 0.29 0.48 0.32 -0.55 8.28 8.82 1deeE1 THR 2072 HA 0.23 0.22 1.14 -0.75 4.39 5.23 1deeE1 THR 2072 HB -0.02 0.12 -0.02 -0.04 4.32 4.36 1deeE1 THR 2072 HG23 0.06 -0.03 -0.27 -0.04 1.22 0.93 1deeE1 LEU 2073 H -0.41 0.69 0.37 -0.55 8.37 8.47 1deeE1 LEU 2073 HA -0.59 0.29 1.04 -0.75 4.35 4.34 1deeE1 LEU 2073 HB2 -2.53 -0.03 -0.05 -0.04 1.64 -1.00 1deeE1 LEU 2073 HB3 -1.41 -0.06 0.07 -0.04 1.64 0.20 1deeE1 LEU 2073 HG -0.55 -0.05 -0.34 -0.04 1.64 0.66 1deeE1 LEU 2073 HD13 -0.25 0.00 -0.02 -0.04 0.93 0.62 1deeE1 LEU 2073 HD23 -0.55 -0.02 -0.15 -0.04 0.89 0.14 1deeE1 THR 2074 H -0.25 0.71 0.38 -0.55 8.28 8.57 1deeE1 THR 2074 HA -0.21 0.37 1.14 -0.75 4.39 4.94 1deeE1 THR 2074 HB -0.13 -0.02 0.06 -0.04 4.32 4.19 1deeE1 THR 2074 HG23 -0.12 -0.00 -0.21 -0.04 1.22 0.85 1deeE1 ILE 2075 H -0.23 0.64 0.17 -0.55 8.25 8.29 1deeE1 ILE 2075 HA -0.46 0.32 0.85 -0.75 4.18 4.14 1deeE1 ILE 2075 HB -0.30 -0.08 0.14 -0.04 1.89 1.61 1deeE1 ILE 2075 HG12 -0.40 0.05 -0.22 -0.04 1.49 0.88 1deeE1 ILE 2075 HG13 -0.34 -0.03 -0.33 -0.04 1.21 0.46 1deeE1 ILE 2075 HG23 -0.66 -0.02 -0.17 -0.04 0.93 0.04 1deeE1 ILE 2075 HD13 -0.40 -0.00 -0.12 -0.04 0.88 0.32 1deeE1 SER 2076 H -0.23 0.68 0.11 -0.55 8.46 8.48 1deeE1 SER 2076 HA -0.12 0.00 0.44 -0.75 4.49 4.06 1deeE1 SER 2076 HB2 -0.10 -0.02 -0.02 -0.04 3.95 3.77 1deeE1 SER 2076 HB3 -0.11 0.06 0.11 -0.04 3.93 3.94 1deeE1 SER 2077 H -0.21 0.04 -0.40 -0.55 8.46 7.34 1deeE1 SER 2077 HA -0.11 0.34 0.11 -0.75 4.49 4.08 1deeE1 SER 2077 HB2 -0.07 -0.04 0.01 -0.04 3.95 3.82 1deeE1 SER 2077 HB3 -0.08 0.12 -0.16 -0.04 3.93 3.77 1deeE1 LEU 2078 H -0.15 0.78 0.07 -0.55 8.37 8.52 1deeE1 LEU 2078 HA -0.28 -0.01 0.29 -0.75 4.35 3.60 1deeE1 LEU 2078 HB2 -0.16 -0.01 -0.03 -0.04 1.64 1.39 1deeE1 LEU 2078 HB3 -0.52 0.03 -0.21 -0.04 1.64 0.89 1deeE1 LEU 2078 HG -0.19 0.10 -0.10 -0.04 1.64 1.40 1deeE1 LEU 2078 HD13 -0.41 -0.00 -0.29 -0.04 0.93 0.18 1deeE1 LEU 2078 HD23 -0.33 -0.01 -0.11 -0.04 0.89 0.40 1deeE1 GLN 2079 H -0.21 0.16 0.23 -0.55 8.47 8.10 1deeE1 GLN 2079 HA -0.03 0.21 0.79 -0.75 4.36 4.58 1deeE1 GLN 2079 HB2 -0.04 -0.06 0.09 -0.04 2.15 2.10 1deeE1 GLN 2079 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.08 1deeE1 GLN 2079 HG2 -0.10 0.18 -0.11 -0.04 2.40 2.33 1deeE1 GLN 2079 HG3 -0.03 -0.03 0.01 -0.04 2.39 2.30 1deeE1 GLN 2079 HE21 -0.03 -0.06 0.01 -0.04 6.97 6.84 1deeE1 GLN 2079 HE22 -0.07 0.28 -0.25 -0.04 7.69 7.61 1deeE1 PRO 2080 HA 0.46 0.09 0.40 -0.51 4.44 4.88 1deeE1 PRO 2080 HB2 0.11 0.08 0.03 -0.04 2.28 2.47 1deeE1 PRO 2080 HB3 0.13 0.05 0.14 -0.04 2.02 2.30 1deeE1 PRO 2080 HG2 0.06 -0.00 0.10 -0.04 2.03 2.15 1deeE1 PRO 2080 HG3 0.06 0.09 0.10 -0.04 2.03 2.23 1deeE1 PRO 2080 HD2 0.04 0.11 0.25 -0.04 3.68 4.04 1deeE1 PRO 2080 HD3 0.08 0.16 0.18 -0.04 3.65 4.02 1deeE1 GLU 2081 H 0.07 0.05 -0.34 -0.55 8.60 7.83 1deeE1 GLU 2081 HA 0.11 0.17 0.45 -0.75 4.29 4.26 1deeE1 GLU 2081 HB2 0.09 0.02 -0.10 -0.04 2.09 2.06 1deeE1 GLU 2081 HB3 0.08 0.05 0.07 -0.04 1.99 2.15 1deeE1 GLU 2081 HG2 0.06 0.04 0.00 -0.04 2.34 2.40 1deeE1 GLU 2081 HG3 0.06 -0.05 -0.01 -0.04 2.34 2.30 1deeE1 ASP 2082 H -0.04 0.48 -0.32 -0.55 8.40 7.97 1deeE1 ASP 2082 HA 0.20 0.12 0.49 -0.75 4.63 4.68 1deeE1 ASP 2082 HB2 -0.32 0.03 0.10 -0.04 2.71 2.47 1deeE1 ASP 2082 HB3 -0.06 0.02 0.04 -0.04 2.70 2.66 1deeE1 PHE 2083 H 0.10 0.23 -0.37 -0.55 8.34 7.75 1deeE1 PHE 2083 HA 0.13 0.09 0.59 -0.75 4.62 4.67 1deeE1 PHE 2083 HB2 0.04 0.05 0.20 -0.04 3.15 3.40 1deeE1 PHE 2083 HB3 0.05 0.04 0.12 -0.04 3.06 3.23 1deeE1 PHE 2083 HD2 0.05 0.24 -0.16 -0.04 7.28 7.37 1deeE1 PHE 2083 HE2 0.03 -0.01 -0.28 -0.04 7.38 7.08 1deeE1 PHE 2083 HZ 0.01 -0.18 -0.35 -0.04 7.32 6.77 1deeE1 ALA 2084 H 0.16 0.31 0.37 -0.55 8.40 8.70 1deeE1 ALA 2084 HA 0.02 0.03 0.46 -0.75 4.34 4.09 1deeE1 ALA 2084 HB3 -0.15 0.08 -0.12 -0.04 1.41 1.17 1deeE1 THR 2085 H -0.17 0.69 0.37 -0.55 8.28 8.62 1deeE1 THR 2085 HA -0.11 0.22 0.96 -0.75 4.39 4.70 1deeE1 THR 2085 HB -0.14 0.02 0.09 -0.04 4.32 4.26 1deeE1 THR 2085 HG23 -0.41 0.00 -0.17 -0.04 1.22 0.60 1deeE1 TYR 2086 H -0.00 0.43 0.31 -0.55 8.29 8.47 1deeE1 TYR 2086 HA 0.13 0.36 1.15 -0.75 4.56 5.45 1deeE1 TYR 2086 HB2 0.13 -0.02 0.09 -0.04 3.06 3.22 1deeE1 TYR 2086 HB3 0.31 -0.01 0.01 -0.04 2.98 3.24 1deeE1 TYR 2086 HD2 0.09 0.08 -0.09 -0.04 7.15 7.19 1deeE1 TYR 2086 HE2 0.05 -0.00 -0.06 -0.04 6.85 6.80 1deeE1 TYR 2087 H 0.52 0.67 0.36 -0.55 8.29 9.29 1deeE1 TYR 2087 HA 0.25 0.07 0.87 -0.75 4.56 5.00 1deeE1 TYR 2087 HB2 0.35 -0.05 -0.02 -0.04 3.06 3.30 1deeE1 TYR 2087 HB3 0.35 0.05 0.00 -0.04 2.98 3.34 1deeE1 TYR 2087 HD2 0.13 0.12 -0.19 -0.04 7.15 7.16 1deeE1 TYR 2087 HE2 0.02 0.06 -0.21 -0.04 6.85 6.68 1deeE1 CYS 2088 H 0.11 0.09 0.23 -0.55 8.50 8.38 1deeE1 CYS 2088 HA -0.67 0.34 1.00 -0.75 4.58 4.49 1deeE1 CYS 2088 HB2 -1.05 0.04 -0.07 -0.04 2.97 1.85 1deeE1 CYS 2088 HB3 -2.01 0.04 -0.14 -0.04 2.97 0.82 1deeE1 GLN 2089 H -0.41 0.62 0.38 -0.55 8.47 8.51 1deeE1 GLN 2089 HA -0.47 0.35 1.03 -0.75 4.36 4.52 1deeE1 GLN 2089 HB2 -0.82 0.00 -0.16 -0.04 2.15 1.14 1deeE1 GLN 2089 HB3 -0.08 -0.05 0.02 -0.04 2.02 1.86 1deeE1 GLN 2089 HG2 -0.36 0.01 -0.39 -0.04 2.40 1.62 1deeE1 GLN 2089 HG3 -1.17 0.06 -0.14 -0.04 2.39 1.10 1deeE1 GLN 2089 HE21 -0.03 -0.01 -0.11 -0.04 6.97 6.78 1deeE1 GLN 2089 HE22 -0.30 0.04 -0.13 -0.04 7.69 7.25 1deeE1 GLN 2090 H -0.28 0.62 0.31 -0.55 8.47 8.58 1deeE1 GLN 2090 HA -0.17 0.23 1.01 -0.75 4.36 4.68 1deeE1 GLN 2090 HB2 -0.12 0.00 -0.00 -0.04 2.15 1.99 1deeE1 GLN 2090 HB3 -0.10 0.04 0.26 -0.04 2.02 2.19 1deeE1 GLN 2090 HG2 0.07 -0.06 0.06 -0.04 2.40 2.43 1deeE1 GLN 2090 HG3 0.04 0.04 0.01 -0.04 2.39 2.44 1deeE1 GLN 2090 HE21 -0.02 0.35 0.28 -0.04 6.97 7.54 1deeE1 GLN 2090 HE22 -0.05 -0.05 0.32 -0.04 7.69 7.87 1deeE1 SER 2091 H -0.02 0.55 0.20 -0.55 8.46 8.65 1deeE1 SER 2091 HA -0.05 0.22 0.90 -0.75 4.49 4.81 1deeE1 SER 2091 HB2 -0.04 0.02 0.15 -0.04 3.95 4.04 1deeE1 SER 2091 HB3 -0.04 -0.02 -0.05 -0.04 3.93 3.78 1deeE1 TYR 2092 H 0.14 0.06 -0.17 -0.55 8.29 7.77 1deeE1 TYR 2092 HA -0.05 0.11 0.61 -0.75 4.56 4.48 1deeE1 TYR 2092 HB2 0.15 0.10 0.19 -0.04 3.06 3.46 1deeE1 TYR 2092 HB3 0.03 -0.04 0.13 -0.04 2.98 3.07 1deeE1 TYR 2092 HD2 0.14 0.01 0.01 -0.04 7.15 7.27 1deeE1 TYR 2092 HE2 0.09 0.00 -0.02 -0.04 6.85 6.87 1deeE1 SER 2093 H 0.00 0.17 -0.05 -0.55 8.46 8.03 1deeE1 SER 2093 HA -0.20 0.16 0.73 -0.75 4.49 4.43 1deeE1 SER 2093 HB2 -0.03 0.00 -0.13 -0.04 3.95 3.75 1deeE1 SER 2093 HB3 -0.11 0.07 0.02 -0.04 3.93 3.88 1deeE1 ALA 2094 H -0.08 0.19 0.11 -0.55 8.40 8.08 1deeE1 ALA 2094 HA -0.04 0.02 0.61 -0.75 4.34 4.18 1deeE1 ALA 2094 HB3 -0.04 0.01 0.05 -0.04 1.41 1.38 1deeE1 PRO 2095 HA -0.01 -0.03 0.42 -0.51 4.44 4.30 1deeE1 PRO 2095 HB2 0.01 0.13 -0.02 -0.04 2.28 2.36 1deeE1 PRO 2095 HB3 -0.00 -0.00 0.10 -0.04 2.02 2.07 1deeE1 PRO 2095 HG2 0.01 0.00 0.02 -0.04 2.03 2.02 1deeE1 PRO 2095 HG3 0.00 0.03 0.06 -0.04 2.03 2.09 1deeE1 PRO 2095 HD2 -0.01 0.14 0.39 -0.04 3.68 4.16 1deeE1 PRO 2095 HD3 -0.01 0.06 0.14 -0.04 3.65 3.80 1deeE1 ARG 2096 H -0.01 0.05 0.20 -0.55 8.46 8.15 1deeE1 ARG 2096 HA -0.05 0.27 0.80 -0.75 4.34 4.61 1deeE1 ARG 2096 HB2 -0.01 -0.08 0.15 -0.04 1.90 1.92 1deeE1 ARG 2096 HB3 -0.15 0.03 0.07 -0.04 1.80 1.71 1deeE1 ARG 2096 HG2 -0.06 0.16 0.12 -0.04 1.67 1.86 1deeE1 ARG 2096 HG3 -0.03 -0.11 0.10 -0.04 1.67 1.59 1deeE1 ARG 2096 HD2 -0.03 -0.04 -0.00 -0.04 3.22 3.11 1deeE1 ARG 2096 HD3 -0.08 -0.02 -0.04 -0.04 3.22 3.04 1deeE1 THR 2097 H -0.08 0.20 0.36 -0.55 8.28 8.21 1deeE1 THR 2097 HA 0.10 0.17 0.97 -0.75 4.39 4.88 1deeE1 THR 2097 HB 0.03 0.03 0.12 -0.04 4.32 4.46 1deeE1 THR 2097 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 1deeE1 PHE 2098 H 0.24 0.19 0.22 -0.55 8.34 8.44 1deeE1 PHE 2098 HA -0.03 0.25 1.19 -0.75 4.62 5.27 1deeE1 PHE 2098 HB2 -0.06 -0.03 0.06 -0.04 3.15 3.08 1deeE1 PHE 2098 HB3 -0.02 0.12 0.09 -0.04 3.06 3.21 1deeE1 PHE 2098 HD2 -0.09 -0.02 -0.17 -0.04 7.28 6.97 1deeE1 PHE 2098 HE2 -0.31 -0.00 -0.15 -0.04 7.38 6.87 1deeE1 PHE 2098 HZ -0.28 -0.02 -0.12 -0.04 7.32 6.86 1deeE1 GLY 2099 H 0.18 0.47 0.38 -0.55 8.43 8.91 1deeE1 GLY 2099 HA2 0.10 0.20 0.59 -0.51 4.01 4.40 1deeE1 GLY 2099 HA3 0.12 -0.09 0.33 -0.51 4.01 3.87 1deeE1 GLN 2100 H 0.13 0.12 0.20 -0.55 8.47 8.38 1deeE1 GLN 2100 HA 0.20 0.13 0.48 -0.75 4.36 4.42 1deeE1 GLN 2100 HB2 0.10 0.00 0.21 -0.04 2.15 2.41 1deeE1 GLN 2100 HB3 0.10 0.02 0.23 -0.04 2.02 2.32 1deeE1 GLN 2100 HG2 0.09 0.03 0.15 -0.04 2.40 2.62 1deeE1 GLN 2100 HG3 0.07 -0.02 0.11 -0.04 2.39 2.51 1deeE1 GLN 2100 HE21 0.07 -0.02 -0.02 -0.04 6.97 6.95 1deeE1 GLN 2100 HE22 0.08 0.05 0.03 -0.04 7.69 7.81 1deeE1 GLY 2101 H 0.19 -0.15 -0.49 -0.55 8.43 7.43 1deeE1 GLY 2101 HA2 -0.25 0.34 0.47 -0.51 4.01 4.06 1deeE1 GLY 2101 HA3 -0.23 0.13 0.71 -0.51 4.01 4.10 1deeE1 THR 2102 H -0.04 0.34 0.25 -0.55 8.28 8.28 1deeE1 THR 2102 HA 0.08 0.28 0.75 -0.75 4.39 4.74 1deeE1 THR 2102 HB 0.21 -0.12 0.08 -0.04 4.32 4.45 1deeE1 THR 2102 HG23 0.11 0.03 -0.31 -0.04 1.22 1.00 1deeE1 LYS 2103 H 0.06 0.53 0.13 -0.55 8.42 8.59 1deeE1 LYS 2103 HA 0.06 0.13 0.72 -0.75 4.32 4.47 1deeE1 LYS 2103 HB2 0.05 0.06 0.12 -0.04 1.87 2.06 1deeE1 LYS 2103 HB3 0.08 -0.08 0.22 -0.04 1.79 1.96 1deeE1 LYS 2103 HG2 0.12 -0.03 -0.21 -0.04 1.46 1.29 1deeE1 LYS 2103 HG3 0.07 0.03 -0.07 -0.04 1.46 1.45 1deeE1 LYS 2103 HD2 0.09 -0.05 -0.03 -0.04 1.69 1.67 1deeE1 LYS 2103 HD3 0.11 -0.02 -0.04 -0.04 1.68 1.68 1deeE1 LYS 2103 HE2 0.05 0.00 -0.03 -0.04 2.99 2.97 1deeE1 LYS 2103 HE3 0.05 0.06 0.01 -0.04 2.99 3.07 1deeE1 VAL 2104 H 0.18 0.66 0.30 -0.55 8.24 8.83 1deeE1 VAL 2104 HA 0.19 0.20 0.94 -0.75 4.13 4.71 1deeE1 VAL 2104 HB 0.31 -0.00 0.30 -0.04 2.12 2.68 1deeE1 VAL 2104 HG13 0.18 -0.02 -0.17 -0.04 0.97 0.91 1deeE1 VAL 2104 HG23 0.19 0.01 -0.13 -0.04 0.95 0.98 1deeE1 GLU 2105 H 0.20 0.53 0.21 -0.55 8.60 9.00 1deeE1 GLU 2105 HA 0.16 0.17 0.88 -0.75 4.29 4.74 1deeE1 GLU 2105 HB2 0.20 0.02 0.06 -0.04 2.09 2.33 1deeE1 GLU 2105 HB3 0.19 -0.04 -0.07 -0.04 1.99 2.04 1deeE1 GLU 2105 HG2 0.16 0.07 -0.16 -0.04 2.34 2.38 1deeE1 GLU 2105 HG3 0.23 0.02 -0.29 -0.04 2.34 2.26 1deeE1 ILE 2106 H -0.19 0.11 0.14 -0.55 8.25 7.77 1deeE1 ILE 2106 HA -0.48 0.22 0.58 -0.75 4.18 3.74 1deeE1 ILE 2106 HB -0.29 -0.02 0.10 -0.04 1.89 1.64 1deeE1 ILE 2106 HG12 -1.79 0.01 0.04 -0.04 1.49 -0.30 1deeE1 ILE 2106 HG13 -0.62 -0.04 0.11 -0.04 1.21 0.62 1deeE1 ILE 2106 HG23 -0.29 0.03 -0.12 -0.04 0.93 0.52 1deeE1 ILE 2106 HD13 -0.33 0.01 0.02 -0.04 0.88 0.54 1deeE1 LYS 2107 H 0.01 0.55 0.16 -0.55 8.42 8.59 1deeE1 LYS 2107 HA 0.15 0.01 0.52 -0.75 4.32 4.24 1deeE1 LYS 2107 HB2 0.11 -0.07 -0.28 -0.04 1.87 1.59 1deeE1 LYS 2107 HB3 0.05 -0.05 -0.15 -0.04 1.79 1.59 1deeE1 LYS 2107 HG2 0.05 -0.00 -0.25 -0.04 1.46 1.22 1deeE1 LYS 2107 HG3 0.15 0.05 -0.01 -0.04 1.46 1.61 1deeE1 LYS 2107 HD2 0.09 0.00 -0.06 -0.04 1.69 1.67 1deeE1 LYS 2107 HD3 0.11 0.00 -0.12 -0.04 1.68 1.63 1deeE1 LYS 2107 HE2 0.07 -0.09 -0.15 -0.04 2.99 2.78 1deeE1 LYS 2107 HE3 0.05 -0.01 -0.10 -0.04 2.99 2.89 1deeE1 ARG 2108 H -0.43 0.16 0.18 -0.55 8.46 7.81 1deeE1 ARG 2108 HA -0.24 0.11 0.69 -0.75 4.34 4.15 1deeE1 ARG 2108 HB2 -0.68 0.06 -0.14 -0.04 1.90 1.11 1deeE1 ARG 2108 HB3 -1.57 0.03 -0.07 -0.04 1.80 0.15 1deeE1 ARG 2108 HG2 -0.23 -0.31 0.11 -0.04 1.67 1.20 1deeE1 ARG 2108 HG3 -0.25 -0.02 -0.07 -0.04 1.67 1.28 1deeE1 ARG 2108 HD2 -0.16 0.43 0.00 -0.04 3.22 3.45 1deeE1 ARG 2108 HD3 -0.38 0.04 -0.21 -0.04 3.22 2.62 1deeE1 THR 2109 H -0.14 0.12 0.07 -0.55 8.28 7.79 1deeE1 THR 2109 HA 0.03 0.06 0.51 -0.75 4.39 4.23 1deeE1 THR 2109 HB 0.01 0.07 -0.02 -0.04 4.32 4.33 1deeE1 THR 2109 HG23 0.03 0.01 0.07 -0.04 1.22 1.29 1deeE1 VAL 2110 H 0.11 0.05 0.12 -0.55 8.24 7.97 1deeE1 VAL 2110 HA 0.34 0.12 0.32 -0.75 4.13 4.16 1deeE1 VAL 2110 HB 0.08 -0.06 0.10 -0.04 2.12 2.20 1deeE1 VAL 2110 HG13 0.09 0.05 -0.16 -0.04 0.97 0.91 1deeE1 VAL 2110 HG23 0.09 -0.00 0.02 -0.04 0.95 1.01 1deeE1 ALA 2111 H 0.34 0.69 0.36 -0.55 8.40 9.24 1deeE1 ALA 2111 HA 0.14 0.09 0.86 -0.75 4.34 4.67 1deeE1 ALA 2111 HB3 0.17 0.01 -0.03 -0.04 1.41 1.53 1deeE1 ALA 2112 H 0.12 0.14 0.15 -0.55 8.40 8.27 1deeE1 ALA 2112 HA 0.26 0.04 0.60 -0.75 4.34 4.49 1deeE1 ALA 2112 HB3 0.07 0.04 0.07 -0.04 1.41 1.55 1deeE1 PRO 2113 HA 0.13 0.44 0.43 -0.51 4.44 4.93 1deeE1 PRO 2113 HB2 -0.20 -0.07 -0.19 -0.04 2.28 1.77 1deeE1 PRO 2113 HB3 -0.52 0.01 -0.10 -0.04 2.02 1.37 1deeE1 PRO 2113 HG2 -0.16 -0.01 -0.01 -0.04 2.03 1.81 1deeE1 PRO 2113 HG3 -0.43 -0.00 -0.09 -0.04 2.03 1.46 1deeE1 PRO 2113 HD2 0.04 0.04 0.13 -0.04 3.68 3.85 1deeE1 PRO 2113 HD3 -0.40 0.17 0.12 -0.04 3.65 3.50 1deeE1 SER 2114 H 0.12 0.41 0.17 -0.55 8.46 8.61 1deeE1 SER 2114 HA -0.07 0.13 0.74 -0.75 4.49 4.53 1deeE1 SER 2114 HB2 0.21 -0.12 0.20 -0.04 3.95 4.20 1deeE1 SER 2114 HB3 0.05 0.05 0.07 -0.04 3.93 4.06 1deeE1 VAL 2115 H -0.16 0.19 0.06 -0.55 8.24 7.79 1deeE1 VAL 2115 HA -0.00 0.17 0.70 -0.75 4.13 4.25 1deeE1 VAL 2115 HB -0.16 -0.02 -0.04 -0.04 2.12 1.86 1deeE1 VAL 2115 HG13 -0.09 -0.00 -0.13 -0.04 0.97 0.71 1deeE1 VAL 2115 HG23 -0.12 0.03 -0.08 -0.04 0.95 0.73 1deeE1 PHE 2116 H 0.15 0.32 0.25 -0.55 8.34 8.50 1deeE1 PHE 2116 HA -0.10 0.10 0.70 -0.75 4.62 4.57 1deeE1 PHE 2116 HB2 0.19 0.00 0.11 -0.04 3.15 3.40 1deeE1 PHE 2116 HB3 -0.28 -0.00 -0.04 -0.04 3.06 2.70 1deeE1 PHE 2116 HD2 -0.06 0.07 -0.10 -0.04 7.28 7.14 1deeE1 PHE 2116 HE2 0.01 -0.04 -0.04 -0.04 7.38 7.27 1deeE1 PHE 2116 HZ 0.02 -0.04 -0.03 -0.04 7.32 7.24 1deeE1 ILE 2117 H -0.06 0.24 0.16 -0.55 8.25 8.03 1deeE1 ILE 2117 HA 0.29 0.33 1.15 -0.75 4.18 5.19 1deeE1 ILE 2117 HB 0.12 -0.05 -0.17 -0.04 1.89 1.76 1deeE1 ILE 2117 HG12 0.52 -0.00 -0.26 -0.04 1.49 1.71 1deeE1 ILE 2117 HG13 0.50 0.09 -0.11 -0.04 1.21 1.65 1deeE1 ILE 2117 HG23 0.19 -0.02 -0.22 -0.04 0.93 0.85 1deeE1 ILE 2117 HD13 0.49 -0.02 -0.20 -0.04 0.88 1.11 1deeE1 PHE 2118 H 0.47 0.80 0.34 -0.55 8.34 9.40 1deeE1 PHE 2118 HA -0.04 0.19 0.93 -0.75 4.62 4.94 1deeE1 PHE 2118 HB2 0.03 -0.07 0.13 -0.04 3.15 3.19 1deeE1 PHE 2118 HB3 -0.03 0.06 0.09 -0.04 3.06 3.14 1deeE1 PHE 2118 HD2 0.05 0.10 -0.10 -0.04 7.28 7.29 1deeE1 PHE 2118 HE2 0.01 -0.02 -0.10 -0.04 7.38 7.23 1deeE1 PHE 2118 HZ -0.24 0.00 -0.08 -0.04 7.32 6.96 1deeE1 PRO 2119 HA -0.16 0.11 0.73 -0.51 4.44 4.61 1deeE1 PRO 2119 HB2 -0.27 0.09 0.02 -0.04 2.28 2.09 1deeE1 PRO 2119 HB3 -1.54 -0.01 0.03 -0.04 2.02 0.46 1deeE1 PRO 2119 HG2 -0.18 0.03 0.03 -0.04 2.03 1.87 1deeE1 PRO 2119 HG3 -0.40 -0.01 0.04 -0.04 2.03 1.61 1deeE1 PRO 2119 HD2 -0.12 0.10 0.24 -0.04 3.68 3.86 1deeE1 PRO 2119 HD3 -0.48 0.15 -0.04 -0.04 3.65 3.24 1deeE1 PRO 2120 HA -0.12 0.07 0.50 -0.51 4.44 4.38 1deeE1 PRO 2120 HB2 -0.24 0.09 0.02 -0.04 2.28 2.11 1deeE1 PRO 2120 HB3 -0.28 -0.16 0.08 -0.04 2.02 1.62 1deeE1 PRO 2120 HG2 -0.37 0.03 0.01 -0.04 2.03 1.65 1deeE1 PRO 2120 HG3 -1.03 0.02 -0.04 -0.04 2.03 0.94 1deeE1 PRO 2120 HD2 -0.12 0.06 0.15 -0.04 3.68 3.73 1deeE1 PRO 2120 HD3 -0.25 0.14 -0.02 -0.04 3.65 3.48 1deeE1 SER 2121 H -0.08 0.10 0.20 -0.55 8.46 8.14 1deeE1 SER 2121 HA -0.04 0.16 0.51 -0.75 4.49 4.37 1deeE1 SER 2121 HB2 -0.03 -0.03 0.14 -0.04 3.95 3.99 1deeE1 SER 2121 HB3 -0.04 0.14 0.17 -0.04 3.93 4.16 1deeE1 ASP 2122 H -0.02 0.21 0.20 -0.55 8.40 8.24 1deeE1 ASP 2122 HA -0.01 0.13 0.40 -0.75 4.63 4.40 1deeE1 ASP 2122 HB2 -0.00 -0.02 0.17 -0.04 2.71 2.82 1deeE1 ASP 2122 HB3 0.00 0.04 0.02 -0.04 2.70 2.72 1deeE1 GLU 2123 H -0.02 0.08 -0.15 -0.55 8.60 7.96 1deeE1 GLU 2123 HA -0.01 0.11 0.38 -0.75 4.29 4.01 1deeE1 GLU 2123 HB2 -0.02 0.07 0.00 -0.04 2.09 2.10 1deeE1 GLU 2123 HB3 -0.01 0.04 0.08 -0.04 1.99 2.05 1deeE1 GLU 2123 HG2 -0.02 -0.12 0.07 -0.04 2.34 2.22 1deeE1 GLU 2123 HG3 -0.03 0.01 -0.02 -0.04 2.34 2.26 1deeE1 GLN 2124 H -0.04 0.07 -0.35 -0.55 8.47 7.60 1deeE1 GLN 2124 HA -0.04 0.07 0.43 -0.75 4.36 4.07 1deeE1 GLN 2124 HB2 -0.06 -0.08 0.10 -0.04 2.15 2.07 1deeE1 GLN 2124 HB3 -0.08 0.10 0.13 -0.04 2.02 2.13 1deeE1 GLN 2124 HG2 -0.08 0.40 -0.10 -0.04 2.40 2.58 1deeE1 GLN 2124 HG3 -0.06 -0.04 0.01 -0.04 2.39 2.26 1deeE1 GLN 2124 HE21 -0.11 0.08 0.10 -0.04 6.97 7.01 1deeE1 GLN 2124 HE22 -0.09 -0.11 0.12 -0.04 7.69 7.57 1deeE1 LEU 2125 H -0.06 0.42 -0.14 -0.55 8.37 8.05 1deeE1 LEU 2125 HA -0.06 0.08 0.34 -0.75 4.35 3.95 1deeE1 LEU 2125 HB2 -0.02 0.07 0.18 -0.04 1.64 1.84 1deeE1 LEU 2125 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.53 1deeE1 LEU 2125 HG -0.12 0.07 -0.15 -0.04 1.64 1.40 1deeE1 LEU 2125 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.84 1deeE1 LEU 2125 HD23 -0.22 0.00 -0.10 -0.04 0.89 0.53 1deeE1 LYS 2126 H -0.01 0.66 -0.08 -0.55 8.42 8.43 1deeE1 LYS 2126 HA 0.00 0.01 0.36 -0.75 4.32 3.94 1deeE1 LYS 2126 HB2 -0.01 0.09 0.10 -0.04 1.87 2.01 1deeE1 LYS 2126 HB3 -0.00 -0.04 0.05 -0.04 1.79 1.76 1deeE1 LYS 2126 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 1deeE1 LYS 2126 HG3 -0.00 0.26 0.06 -0.04 1.46 1.74 1deeE1 LYS 2126 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.56 1deeE1 LYS 2126 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.62 1deeE1 LYS 2126 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 1deeE1 LYS 2126 HE3 0.00 -0.08 -0.13 -0.04 2.99 2.74 1deeE1 SER 2127 H -0.02 0.28 -0.53 -0.55 8.46 7.64 1deeE1 SER 2127 HA -0.01 0.09 0.59 -0.75 4.49 4.40 1deeE1 SER 2127 HB2 -0.02 -0.07 0.16 -0.04 3.95 3.98 1deeE1 SER 2127 HB3 -0.02 -0.03 0.10 -0.04 3.93 3.94 1deeE1 GLY 2128 H -0.02 0.51 -0.36 -0.55 8.43 8.02 1deeE1 GLY 2128 HA2 -0.00 -0.05 0.35 -0.51 4.01 3.80 1deeE1 GLY 2128 HA3 -0.01 0.19 0.83 -0.51 4.01 4.51 1deeE1 THR 2129 H -0.04 0.40 -0.00 -0.55 8.28 8.09 1deeE1 THR 2129 HA -0.04 0.08 1.21 -0.75 4.39 4.88 1deeE1 THR 2129 HB -0.06 0.02 -0.06 -0.04 4.32 4.18 1deeE1 THR 2129 HG23 -0.03 0.01 -0.17 -0.04 1.22 0.99 1deeE1 ALA 2130 H -0.09 0.86 0.27 -0.55 8.40 8.89 1deeE1 ALA 2130 HA -0.26 0.11 0.89 -0.75 4.34 4.32 1deeE1 ALA 2130 HB3 -0.44 -0.00 -0.13 -0.04 1.41 0.79 1deeE1 SER 2131 H -0.19 0.14 0.07 -0.55 8.46 7.93 1deeE1 SER 2131 HA -0.18 0.40 1.13 -0.75 4.49 5.09 1deeE1 SER 2131 HB2 -0.10 -0.07 0.09 -0.04 3.95 3.83 1deeE1 SER 2131 HB3 -0.09 0.04 -0.12 -0.04 3.93 3.71 1deeE1 VAL 2132 H -0.27 0.74 0.28 -0.55 8.24 8.43 1deeE1 VAL 2132 HA -0.01 0.17 0.79 -0.75 4.13 4.33 1deeE1 VAL 2132 HB -0.56 -0.09 0.13 -0.04 2.12 1.56 1deeE1 VAL 2132 HG13 0.50 -0.00 -0.07 -0.04 0.97 1.35 1deeE1 VAL 2132 HG23 -0.24 0.02 -0.05 -0.04 0.95 0.64 1deeE1 VAL 2133 H 0.20 0.60 0.29 -0.55 8.24 8.77 1deeE1 VAL 2133 HA 0.28 0.25 1.15 -0.75 4.13 5.05 1deeE1 VAL 2133 HB 0.10 0.01 0.10 -0.04 2.12 2.28 1deeE1 VAL 2133 HG13 0.08 -0.01 -0.28 -0.04 0.97 0.71 1deeE1 VAL 2133 HG23 -0.00 0.00 -0.22 -0.04 0.95 0.69 1deeE1 CYS 2134 H 0.51 0.74 0.34 -0.55 8.50 9.55 1deeE1 CYS 2134 HA 0.34 0.39 1.20 -0.75 4.58 5.76 1deeE1 CYS 2134 HB2 -0.08 -0.04 -0.10 -0.04 2.97 2.72 1deeE1 CYS 2134 HB3 0.02 -0.10 0.13 -0.04 2.97 2.98 1deeE1 LEU 2135 H 0.38 0.56 0.30 -0.55 8.37 9.06 1deeE1 LEU 2135 HA 0.18 0.23 1.19 -0.75 4.35 5.20 1deeE1 LEU 2135 HB2 0.39 -0.03 0.10 -0.04 1.64 2.06 1deeE1 LEU 2135 HB3 0.19 0.05 -0.01 -0.04 1.64 1.82 1deeE1 LEU 2135 HG 0.22 -0.01 -0.16 -0.04 1.64 1.65 1deeE1 LEU 2135 HD13 -0.06 -0.00 -0.07 -0.04 0.93 0.75 1deeE1 LEU 2135 HD23 0.08 0.02 -0.18 -0.04 0.89 0.76 1deeE1 LEU 2136 H 0.16 0.66 0.32 -0.55 8.37 8.97 1deeE1 LEU 2136 HA 0.09 0.20 0.72 -0.75 4.35 4.61 1deeE1 LEU 2136 HB2 0.09 -0.13 0.09 -0.04 1.64 1.65 1deeE1 LEU 2136 HB3 -0.23 0.04 -0.12 -0.04 1.64 1.28 1deeE1 LEU 2136 HG -0.05 -0.02 -0.15 -0.04 1.64 1.39 1deeE1 LEU 2136 HD13 -0.41 0.01 -0.20 -0.04 0.93 0.29 1deeE1 LEU 2136 HD23 -0.09 -0.02 -0.37 -0.04 0.89 0.38 1deeE1 ASN 2137 H 0.21 0.49 0.18 -0.55 8.53 8.86 1deeE1 ASN 2137 HA 0.22 0.14 1.10 -0.75 4.76 5.47 1deeE1 ASN 2137 HB2 0.26 0.06 0.14 -0.04 2.88 3.30 1deeE1 ASN 2137 HB3 0.16 -0.01 0.05 -0.04 2.79 2.94 1deeE1 ASN 2137 HD21 0.06 -0.00 -0.06 -0.04 7.03 6.98 1deeE1 ASN 2137 HD22 0.08 -0.04 0.01 -0.04 7.74 7.75 1deeE1 ASN 2138 H 0.10 0.06 0.14 -0.55 8.53 8.28 1deeE1 ASN 2138 HA 0.01 0.09 0.31 -0.75 4.76 4.42 1deeE1 ASN 2138 HB2 0.09 0.05 0.04 -0.04 2.88 3.02 1deeE1 ASN 2138 HB3 0.04 0.01 0.08 -0.04 2.79 2.88 1deeE1 ASN 2138 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 1deeE1 ASN 2138 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.67 1deeE1 PHE 2139 H -0.15 0.39 -0.07 -0.55 8.34 7.96 1deeE1 PHE 2139 HA 0.06 0.26 0.69 -0.75 4.62 4.87 1deeE1 PHE 2139 HB2 -0.44 0.11 -0.05 -0.04 3.15 2.73 1deeE1 PHE 2139 HB3 -0.15 -0.05 -0.27 -0.04 3.06 2.55 1deeE1 PHE 2139 HD2 -0.16 0.14 -0.44 -0.04 7.28 6.77 1deeE1 PHE 2139 HE2 -0.06 0.05 -0.24 -0.04 7.38 7.10 1deeE1 PHE 2139 HZ -0.02 -0.02 -0.24 -0.04 7.32 7.00 1deeE1 TYR 2140 H 0.42 0.64 0.21 -0.55 8.29 9.02 1deeE1 TYR 2140 HA 0.17 -0.07 0.33 -0.75 4.56 4.23 1deeE1 TYR 2140 HB2 0.10 0.09 -0.18 -0.04 3.06 3.04 1deeE1 TYR 2140 HB3 0.12 0.08 -0.01 -0.04 2.98 3.13 1deeE1 TYR 2140 HD2 0.19 0.04 -0.23 -0.04 7.15 7.11 1deeE1 TYR 2140 HE2 0.12 0.05 -0.01 -0.04 6.85 6.98 1deeE1 PRO 2141 HA -1.29 0.13 0.31 -0.51 4.44 3.08 1deeE1 PRO 2141 HB2 -0.28 -0.11 0.06 -0.04 2.28 1.91 1deeE1 PRO 2141 HB3 -0.54 0.09 0.09 -0.04 2.02 1.62 1deeE1 PRO 2141 HG2 -0.05 0.04 0.01 -0.04 2.03 1.99 1deeE1 PRO 2141 HG3 -0.13 0.06 0.07 -0.04 2.03 1.99 1deeE1 PRO 2141 HD2 -0.06 0.13 0.53 -0.04 3.68 4.23 1deeE1 PRO 2141 HD3 -0.07 0.11 0.04 -0.04 3.65 3.69 1deeE1 ARG 2142 H -0.48 0.15 0.06 -0.55 8.46 7.63 1deeE1 ARG 2142 HA -0.49 0.09 0.23 -0.75 4.34 3.41 1deeE1 ARG 2142 HB2 -1.14 0.02 0.06 -0.04 1.90 0.80 1deeE1 ARG 2142 HB3 -0.33 -0.02 0.01 -0.04 1.80 1.42 1deeE1 ARG 2142 HG2 -0.17 -0.01 -0.10 -0.04 1.67 1.35 1deeE1 ARG 2142 HG3 -0.53 0.01 0.01 -0.04 1.67 1.12 1deeE1 ARG 2142 HD2 -0.26 -0.00 -0.03 -0.04 3.22 2.89 1deeE1 ARG 2142 HD3 -0.12 -0.00 -0.05 -0.04 3.22 3.01 1deeE1 GLU 2143 H -0.07 -0.01 -0.36 -0.55 8.60 7.61 1deeE1 GLU 2143 HA 0.01 0.07 0.44 -0.75 4.29 4.05 1deeE1 GLU 2143 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.09 1deeE1 GLU 2143 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.95 1deeE1 GLU 2143 HG2 -0.03 0.03 -0.01 -0.04 2.34 2.29 1deeE1 GLU 2143 HG3 -0.02 0.05 -0.03 -0.04 2.34 2.29 1deeE1 ALA 2144 H 0.03 0.35 0.32 -0.55 8.40 8.55 1deeE1 ALA 2144 HA 0.04 0.16 0.80 -0.75 4.34 4.58 1deeE1 ALA 2144 HB3 -0.41 0.00 -0.10 -0.04 1.41 0.87 1deeE1 LYS 2145 H -0.06 0.71 0.25 -0.55 8.42 8.78 1deeE1 LYS 2145 HA -0.03 0.16 1.03 -0.75 4.32 4.72 1deeE1 LYS 2145 HB2 -0.02 -0.00 -0.05 -0.04 1.87 1.76 1deeE1 LYS 2145 HB3 -0.04 -0.00 0.17 -0.04 1.79 1.88 1deeE1 LYS 2145 HG2 -0.04 0.01 -0.37 -0.04 1.46 1.03 1deeE1 LYS 2145 HG3 -0.01 0.03 -0.06 -0.04 1.46 1.38 1deeE1 LYS 2145 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1deeE1 LYS 2145 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 1deeE1 LYS 2145 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1deeE1 LYS 2145 HE3 -0.02 -0.01 -0.10 -0.04 2.99 2.82 1deeE1 VAL 2146 H -0.06 0.16 0.10 -0.55 8.24 7.90 1deeE1 VAL 2146 HA -0.18 0.30 0.88 -0.75 4.13 4.38 1deeE1 VAL 2146 HB -0.33 0.01 -0.10 -0.04 2.12 1.65 1deeE1 VAL 2146 HG13 -0.13 -0.00 -0.19 -0.04 0.97 0.61 1deeE1 VAL 2146 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.78 1deeE1 GLN 2147 H -0.23 0.59 0.27 -0.55 8.47 8.56 1deeE1 GLN 2147 HA -0.01 0.14 0.84 -0.75 4.36 4.58 1deeE1 GLN 2147 HB2 -0.07 -0.05 0.05 -0.04 2.15 2.03 1deeE1 GLN 2147 HB3 -0.01 0.02 0.02 -0.04 2.02 2.01 1deeE1 GLN 2147 HG2 -0.01 0.01 -0.11 -0.04 2.40 2.25 1deeE1 GLN 2147 HG3 -0.06 -0.03 -0.68 -0.04 2.39 1.58 1deeE1 GLN 2147 HE21 -0.04 -0.04 -0.13 -0.04 6.97 6.72 1deeE1 GLN 2147 HE22 -0.06 0.13 -0.17 -0.04 7.69 7.54 1deeE1 TRP 2148 H 0.24 0.23 0.19 -0.55 7.97 8.08 1deeE1 TRP 2148 HA 0.03 0.38 1.05 -0.75 4.62 5.33 1deeE1 TRP 2148 HB2 0.04 -0.04 0.10 -0.04 3.23 3.29 1deeE1 TRP 2148 HB3 0.06 0.01 -0.02 -0.04 3.23 3.24 1deeE1 TRP 2148 HD1 0.04 0.00 -0.15 -0.04 7.22 7.07 1deeE1 TRP 2148 HE1 0.05 -0.08 -0.31 -0.04 10.20 9.82 1deeE1 TRP 2148 HE3 0.13 0.05 -0.18 -0.04 7.59 7.55 1deeE1 TRP 2148 HZ2 0.09 0.15 -0.18 -0.04 7.44 7.46 1deeE1 TRP 2148 HZ3 0.21 0.00 -0.30 -0.04 7.13 7.00 1deeE1 TRP 2148 HH2 0.16 -0.02 -0.57 -0.04 7.19 6.73 1deeE1 LYS 2149 H 0.21 0.73 0.23 -0.55 8.42 9.04 1deeE1 LYS 2149 HA 0.05 0.41 0.70 -0.75 4.32 4.72 1deeE1 LYS 2149 HB2 0.00 -0.06 0.05 -0.04 1.87 1.82 1deeE1 LYS 2149 HB3 -0.02 -0.12 -0.18 -0.04 1.79 1.43 1deeE1 LYS 2149 HG2 0.00 0.05 -0.34 -0.04 1.46 1.13 1deeE1 LYS 2149 HG3 0.00 -0.02 -0.60 -0.04 1.46 0.81 1deeE1 LYS 2149 HD2 -0.03 -0.03 -0.18 -0.04 1.69 1.40 1deeE1 LYS 2149 HD3 -0.03 -0.01 -0.17 -0.04 1.68 1.44 1deeE1 LYS 2149 HE2 -0.02 0.02 -0.16 -0.04 2.99 2.79 1deeE1 LYS 2149 HE3 -0.03 0.00 -0.17 -0.04 2.99 2.75 1deeE1 VAL 2150 H -0.03 0.55 0.06 -0.55 8.24 8.27 1deeE1 VAL 2150 HA -0.31 0.20 0.93 -0.75 4.13 4.20 1deeE1 VAL 2150 HB -0.24 0.05 0.14 -0.04 2.12 2.02 1deeE1 VAL 2150 HG13 -0.69 0.02 -0.12 -0.04 0.97 0.13 1deeE1 VAL 2150 HG23 0.13 -0.02 -0.08 -0.04 0.95 0.94 1deeE1 ASP 2151 H -0.29 0.78 0.30 -0.55 8.40 8.64 1deeE1 ASP 2151 HA -0.15 -0.07 0.39 -0.75 4.63 4.04 1deeE1 ASP 2151 HB2 -0.20 0.22 -0.12 -0.04 2.71 2.56 1deeE1 ASP 2151 HB3 -0.08 0.03 0.27 -0.04 2.70 2.88 1deeE1 ASN 2152 H -0.10 0.13 -0.33 -0.55 8.53 7.68 1deeE1 ASN 2152 HA -0.05 -0.02 0.08 -0.75 4.76 4.02 1deeE1 ASN 2152 HB2 -0.05 0.16 -0.19 -0.04 2.88 2.76 1deeE1 ASN 2152 HB3 -0.04 0.00 0.11 -0.04 2.79 2.82 1deeE1 ASN 2152 HD21 -0.04 -0.01 -0.08 -0.04 7.03 6.85 1deeE1 ASN 2152 HD22 -0.04 0.05 -0.10 -0.04 7.74 7.61 1deeE1 ALA 2153 H -0.08 0.18 -0.83 -0.55 8.40 7.12 1deeE1 ALA 2153 HA -0.03 0.10 0.79 -0.75 4.34 4.45 1deeE1 ALA 2153 HB3 -0.07 0.06 0.03 -0.04 1.41 1.39 1deeE1 LEU 2154 H -0.01 0.13 0.09 -0.55 8.37 8.04 1deeE1 LEU 2154 HA 0.03 0.16 0.58 -0.75 4.35 4.36 1deeE1 LEU 2154 HB2 0.01 -0.03 0.14 -0.04 1.64 1.72 1deeE1 LEU 2154 HB3 0.03 0.02 -0.08 -0.04 1.64 1.56 1deeE1 LEU 2154 HG 0.01 -0.01 -0.01 -0.04 1.64 1.59 1deeE1 LEU 2154 HD13 0.03 0.05 0.02 -0.04 0.93 0.99 1deeE1 LEU 2154 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.73 1deeE1 GLN 2155 H 0.11 0.64 0.39 -0.55 8.47 9.06 1deeE1 GLN 2155 HA 0.05 0.16 0.88 -0.75 4.36 4.70 1deeE1 GLN 2155 HB2 0.26 -0.07 0.11 -0.04 2.15 2.41 1deeE1 GLN 2155 HB3 0.09 -0.07 -0.08 -0.04 2.02 1.92 1deeE1 GLN 2155 HG2 0.09 -0.01 -0.21 -0.04 2.40 2.23 1deeE1 GLN 2155 HG3 0.10 -0.04 -0.13 -0.04 2.39 2.28 1deeE1 GLN 2155 HE21 -0.03 0.01 -0.11 -0.04 6.97 6.80 1deeE1 GLN 2155 HE22 -0.02 0.14 -0.52 -0.04 7.69 7.25 1deeE1 SER 2156 H 0.04 0.34 0.17 -0.55 8.46 8.47 1deeE1 SER 2156 HA 0.07 0.08 0.78 -0.75 4.49 4.67 1deeE1 SER 2156 HB2 0.03 0.03 0.04 -0.04 3.95 4.01 1deeE1 SER 2156 HB3 0.04 0.02 0.05 -0.04 3.93 3.99 1deeE1 GLY 2157 H 0.05 0.18 0.17 -0.55 8.43 8.28 1deeE1 GLY 2157 HA2 0.02 0.06 0.42 -0.51 4.01 4.00 1deeE1 GLY 2157 HA3 0.02 0.22 0.76 -0.51 4.01 4.50 1deeE1 ASN 2158 H 0.01 0.02 -0.28 -0.55 8.53 7.74 1deeE1 ASN 2158 HA -0.02 0.28 0.96 -0.75 4.76 5.22 1deeE1 ASN 2158 HB2 -0.06 0.19 0.27 -0.04 2.88 3.24 1deeE1 ASN 2158 HB3 -0.01 0.05 -0.00 -0.04 2.79 2.78 1deeE1 ASN 2158 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.92 1deeE1 ASN 2158 HD22 0.00 0.04 -0.01 -0.04 7.74 7.73 1deeE1 SER 2159 H 0.02 0.08 -0.02 -0.55 8.46 7.99 1deeE1 SER 2159 HA -0.09 0.51 1.03 -0.75 4.49 5.18 1deeE1 SER 2159 HB2 0.30 0.00 -0.11 -0.04 3.95 4.10 1deeE1 SER 2159 HB3 0.03 -0.00 -0.12 -0.04 3.93 3.79 1deeE1 GLN 2160 H 0.07 0.34 0.27 -0.55 8.47 8.60 1deeE1 GLN 2160 HA 0.07 0.11 0.89 -0.75 4.36 4.67 1deeE1 GLN 2160 HB2 0.03 -0.02 0.10 -0.04 2.15 2.22 1deeE1 GLN 2160 HB3 0.04 0.06 0.03 -0.04 2.02 2.11 1deeE1 GLN 2160 HG2 0.02 0.06 -0.04 -0.04 2.40 2.40 1deeE1 GLN 2160 HG3 0.01 -0.08 -0.68 -0.04 2.39 1.60 1deeE1 GLN 2160 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 1deeE1 GLN 2160 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1deeE1 GLU 2161 H 0.08 0.15 0.18 -0.55 8.60 8.47 1deeE1 GLU 2161 HA 0.12 0.45 1.15 -0.75 4.29 5.26 1deeE1 GLU 2161 HB2 0.08 0.01 0.07 -0.04 2.09 2.21 1deeE1 GLU 2161 HB3 0.09 -0.02 0.03 -0.04 1.99 2.05 1deeE1 GLU 2161 HG2 0.14 -0.01 -0.08 -0.04 2.34 2.34 1deeE1 GLU 2161 HG3 0.13 -0.10 -0.13 -0.04 2.34 2.21 1deeE1 SER 2162 H 0.09 0.26 0.26 -0.55 8.46 8.53 1deeE1 SER 2162 HA 0.06 0.11 0.74 -0.75 4.49 4.65 1deeE1 SER 2162 HB2 0.05 0.04 0.06 -0.04 3.95 4.06 1deeE1 SER 2162 HB3 0.06 0.03 -0.11 -0.04 3.93 3.87 1deeE1 VAL 2163 H 0.08 0.20 0.16 -0.55 8.24 8.13 1deeE1 VAL 2163 HA 0.13 0.24 1.15 -0.75 4.13 4.90 1deeE1 VAL 2163 HB 0.10 0.02 0.12 -0.04 2.12 2.31 1deeE1 VAL 2163 HG13 0.14 0.04 0.02 -0.04 0.97 1.14 1deeE1 VAL 2163 HG23 0.09 -0.02 -0.02 -0.04 0.95 0.96 1deeE1 THR 2164 H 0.09 0.50 0.34 -0.55 8.28 8.67 1deeE1 THR 2164 HA 0.04 0.06 0.48 -0.75 4.39 4.22 1deeE1 THR 2164 HB -0.01 -0.04 0.19 -0.04 4.32 4.41 1deeE1 THR 2164 HG23 0.03 0.02 0.01 -0.04 1.22 1.24 1deeE1 GLU 2165 H -0.01 0.06 0.14 -0.55 8.60 8.25 1deeE1 GLU 2165 HA 0.03 0.15 0.63 -0.75 4.29 4.35 1deeE1 GLU 2165 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 1deeE1 GLU 2165 HB3 -0.04 0.03 -0.03 -0.04 1.99 1.91 1deeE1 GLU 2165 HG2 0.00 0.01 0.04 -0.04 2.34 2.36 1deeE1 GLU 2165 HG3 -0.02 -0.01 0.08 -0.04 2.34 2.35 1deeE1 GLN 2166 H -0.18 0.10 0.06 -0.55 8.47 7.91 1deeE1 GLN 2166 HA -0.92 0.13 0.23 -0.75 4.36 3.04 1deeE1 GLN 2166 HB2 -0.32 -0.04 0.08 -0.04 2.15 1.83 1deeE1 GLN 2166 HB3 -0.21 -0.02 0.08 -0.04 2.02 1.83 1deeE1 GLN 2166 HG2 -0.28 -0.04 -0.18 -0.04 2.40 1.86 1deeE1 GLN 2166 HG3 -0.66 0.11 -0.24 -0.04 2.39 1.56 1deeE1 GLN 2166 HE21 0.20 0.24 0.09 -0.04 6.97 7.46 1deeE1 GLN 2166 HE22 0.15 0.39 0.12 -0.04 7.69 8.31 1deeE1 ASP 2167 H -0.33 0.80 0.28 -0.55 8.40 8.60 1deeE1 ASP 2167 HA -0.12 0.00 0.43 -0.75 4.63 4.19 1deeE1 ASP 2167 HB2 -0.13 0.23 0.15 -0.04 2.71 2.92 1deeE1 ASP 2167 HB3 -0.13 -0.31 0.13 -0.04 2.70 2.34 1deeE1 SER 2168 H -0.08 0.14 0.21 -0.55 8.46 8.18 1deeE1 SER 2168 HA -0.08 0.16 0.40 -0.75 4.49 4.21 1deeE1 SER 2168 HB2 -0.04 0.03 0.06 -0.04 3.95 3.96 1deeE1 SER 2168 HB3 -0.05 0.07 0.14 -0.04 3.93 4.05 1deeE1 LYS 2169 H -0.06 -0.04 -0.21 -0.55 8.42 7.55 1deeE1 LYS 2169 HA -0.05 0.23 0.78 -0.75 4.32 4.54 1deeE1 LYS 2169 HB2 -0.04 -0.06 0.05 -0.04 1.87 1.78 1deeE1 LYS 2169 HB3 -0.03 0.05 0.00 -0.04 1.79 1.77 1deeE1 LYS 2169 HG2 -0.03 0.07 -0.02 -0.04 1.46 1.43 1deeE1 LYS 2169 HG3 -0.03 -0.09 -0.05 -0.04 1.46 1.24 1deeE1 LYS 2169 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.60 1deeE1 LYS 2169 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 1deeE1 LYS 2169 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.94 1deeE1 LYS 2169 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1deeE1 ASP 2170 H -0.08 -0.05 -0.09 -0.55 8.40 7.63 1deeE1 ASP 2170 HA -0.07 0.30 0.87 -0.75 4.63 4.96 1deeE1 ASP 2170 HB2 -0.05 0.06 0.12 -0.04 2.71 2.80 1deeE1 ASP 2170 HB3 -0.04 0.07 -0.07 -0.04 2.70 2.63 1deeE1 SER 2171 H -0.13 0.41 -0.07 -0.55 8.46 8.12 1deeE1 SER 2171 HA -0.20 0.13 0.21 -0.75 4.49 3.88 1deeE1 SER 2171 HB2 -0.25 0.13 -0.13 -0.04 3.95 3.66 1deeE1 SER 2171 HB3 -0.23 0.00 0.07 -0.04 3.93 3.73 1deeE1 THR 2172 H -0.13 -0.12 -0.40 -0.55 8.28 7.08 1deeE1 THR 2172 HA 0.07 0.30 0.77 -0.75 4.39 4.77 1deeE1 THR 2172 HB -0.02 0.02 -0.15 -0.04 4.32 4.13 1deeE1 THR 2172 HG23 0.02 0.10 -0.27 -0.04 1.22 1.03 1deeE1 TYR 2173 H -0.14 0.75 0.23 -0.55 8.29 8.58 1deeE1 TYR 2173 HA -0.20 0.18 0.78 -0.75 4.56 4.57 1deeE1 TYR 2173 HB2 -1.09 0.04 -0.13 -0.04 3.06 1.84 1deeE1 TYR 2173 HB3 -0.37 0.01 0.01 -0.04 2.98 2.59 1deeE1 TYR 2173 HD2 -0.09 0.21 -0.08 -0.04 7.15 7.15 1deeE1 TYR 2173 HE2 0.11 0.04 -0.03 -0.04 6.85 6.92 1deeE1 SER 2174 H -0.00 0.30 0.25 -0.55 8.46 8.46 1deeE1 SER 2174 HA 0.25 0.23 0.74 -0.75 4.49 4.96 1deeE1 SER 2174 HB2 0.05 -0.07 0.06 -0.04 3.95 3.95 1deeE1 SER 2174 HB3 0.12 0.12 0.12 -0.04 3.93 4.25 1deeE1 LEU 2175 H 0.34 0.66 0.41 -0.55 8.37 9.23 1deeE1 LEU 2175 HA 0.17 0.37 1.08 -0.75 4.35 5.22 1deeE1 LEU 2175 HB2 0.47 -0.01 -0.18 -0.04 1.64 1.88 1deeE1 LEU 2175 HB3 0.15 -0.06 0.01 -0.04 1.64 1.69 1deeE1 LEU 2175 HG 0.15 0.01 -0.11 -0.04 1.64 1.65 1deeE1 LEU 2175 HD13 0.08 0.01 -0.08 -0.04 0.93 0.89 1deeE1 LEU 2175 HD23 0.10 -0.04 -0.15 -0.04 0.89 0.75 1deeE1 SER 2176 H 0.12 0.39 0.32 -0.55 8.46 8.74 1deeE1 SER 2176 HA 0.14 0.24 0.98 -0.75 4.49 5.09 1deeE1 SER 2176 HB2 0.08 0.01 0.03 -0.04 3.95 4.04 1deeE1 SER 2176 HB3 0.08 -0.01 -0.06 -0.04 3.93 3.89 1deeE1 SER 2177 H 0.21 0.73 0.33 -0.55 8.46 9.19 1deeE1 SER 2177 HA 0.22 0.27 0.90 -0.75 4.49 5.13 1deeE1 SER 2177 HB2 0.17 -0.03 -0.05 -0.04 3.95 3.99 1deeE1 SER 2177 HB3 0.38 -0.01 0.04 -0.04 3.93 4.30 1deeE1 THR 2178 H 0.17 0.34 0.22 -0.55 8.28 8.46 1deeE1 THR 2178 HA 0.07 0.31 1.07 -0.75 4.39 5.08 1deeE1 THR 2178 HB 0.02 0.03 0.12 -0.04 4.32 4.44 1deeE1 THR 2178 HG23 -0.07 -0.01 -0.28 -0.04 1.22 0.82 1deeE1 LEU 2179 H -0.59 0.77 0.29 -0.55 8.37 8.28 1deeE1 LEU 2179 HA -0.48 0.29 0.93 -0.75 4.35 4.33 1deeE1 LEU 2179 HB2 -2.28 -0.06 0.00 -0.04 1.64 -0.75 1deeE1 LEU 2179 HB3 -1.31 -0.00 0.21 -0.04 1.64 0.50 1deeE1 LEU 2179 HG -0.31 0.01 -0.31 -0.04 1.64 1.00 1deeE1 LEU 2179 HD13 -0.25 0.05 -0.13 -0.04 0.93 0.56 1deeE1 LEU 2179 HD23 -0.16 -0.02 -0.10 -0.04 0.89 0.58 1deeE1 THR 2180 H -0.17 0.68 0.30 -0.55 8.28 8.54 1deeE1 THR 2180 HA -0.14 0.29 1.11 -0.75 4.39 4.89 1deeE1 THR 2180 HB -0.07 0.02 0.12 -0.04 4.32 4.35 1deeE1 THR 2180 HG23 -0.06 -0.02 -0.18 -0.04 1.22 0.92 1deeE1 LEU 2181 H -0.09 0.74 0.38 -0.55 8.37 8.85 1deeE1 LEU 2181 HA 0.00 0.15 0.81 -0.75 4.35 4.56 1deeE1 LEU 2181 HB2 0.08 -0.00 -0.05 -0.04 1.64 1.62 1deeE1 LEU 2181 HB3 0.11 -0.05 0.04 -0.04 1.64 1.69 1deeE1 LEU 2181 HG -0.02 -0.02 -0.37 -0.04 1.64 1.18 1deeE1 LEU 2181 HD13 0.30 0.00 -0.17 -0.04 0.93 1.02 1deeE1 LEU 2181 HD23 0.03 0.06 -0.11 -0.04 0.89 0.83 1deeE1 SER 2182 H 0.03 0.12 0.18 -0.55 8.46 8.25 1deeE1 SER 2182 HA -0.00 0.22 0.80 -0.75 4.49 4.76 1deeE1 SER 2182 HB2 0.01 0.09 0.19 -0.04 3.95 4.20 1deeE1 SER 2182 HB3 0.01 0.08 0.16 -0.04 3.93 4.15 1deeE1 LYS 2183 H 0.01 0.84 0.15 -0.55 8.42 8.86 1deeE1 LYS 2183 HA 0.06 0.03 0.16 -0.75 4.32 3.81 1deeE1 LYS 2183 HB2 0.00 0.05 -0.09 -0.04 1.87 1.79 1deeE1 LYS 2183 HB3 0.02 -0.03 0.10 -0.04 1.79 1.85 1deeE1 LYS 2183 HG2 0.07 -0.05 -0.25 -0.04 1.46 1.18 1deeE1 LYS 2183 HG3 0.05 -0.04 -0.03 -0.04 1.46 1.40 1deeE1 LYS 2183 HD2 0.02 0.37 -0.02 -0.04 1.69 2.01 1deeE1 LYS 2183 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 1deeE1 LYS 2183 HE2 0.04 -0.04 -0.10 -0.04 2.99 2.85 1deeE1 LYS 2183 HE3 0.02 0.01 -0.06 -0.04 2.99 2.93 1deeE1 ALA 2184 H 0.04 0.10 -0.25 -0.55 8.40 7.74 1deeE1 ALA 2184 HA 0.03 0.09 0.31 -0.75 4.34 4.02 1deeE1 ALA 2184 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 1deeE1 ASP 2185 H 0.06 0.06 -0.15 -0.55 8.40 7.83 1deeE1 ASP 2185 HA 0.02 0.07 0.36 -0.75 4.63 4.32 1deeE1 ASP 2185 HB2 0.09 -0.09 0.17 -0.04 2.71 2.84 1deeE1 ASP 2185 HB3 0.16 0.04 -0.07 -0.04 2.70 2.79 1deeE1 TYR 2186 H 0.21 0.49 -0.32 -0.55 8.29 8.13 1deeE1 TYR 2186 HA 0.24 -0.00 0.31 -0.75 4.56 4.35 1deeE1 TYR 2186 HB2 -0.00 -0.06 -0.10 -0.04 3.06 2.86 1deeE1 TYR 2186 HB3 0.02 0.17 0.09 -0.04 2.98 3.23 1deeE1 TYR 2186 HD2 -0.15 0.00 -0.09 -0.04 7.15 6.87 1deeE1 TYR 2186 HE2 -0.47 -0.03 -0.06 -0.04 6.85 6.24 1deeE1 GLU 2187 H 0.14 0.58 -0.06 -0.55 8.60 8.71 1deeE1 GLU 2187 HA -0.08 0.02 0.32 -0.75 4.29 3.80 1deeE1 GLU 2187 HB2 0.03 0.08 0.09 -0.04 2.09 2.26 1deeE1 GLU 2187 HB3 0.01 -0.05 0.07 -0.04 1.99 1.97 1deeE1 GLU 2187 HG2 0.10 -0.04 0.01 -0.04 2.34 2.37 1deeE1 GLU 2187 HG3 0.17 0.07 0.03 -0.04 2.34 2.57 1deeE1 LYS 2188 H -0.12 0.30 -0.69 -0.55 8.42 7.36 1deeE1 LYS 2188 HA -0.15 0.13 0.84 -0.75 4.32 4.39 1deeE1 LYS 2188 HB2 -0.32 -0.07 0.21 -0.04 1.87 1.66 1deeE1 LYS 2188 HB3 -0.14 -0.06 0.05 -0.04 1.79 1.60 1deeE1 LYS 2188 HG2 -0.12 0.29 0.14 -0.04 1.46 1.72 1deeE1 LYS 2188 HG3 -0.39 0.07 0.07 -0.04 1.46 1.17 1deeE1 LYS 2188 HD2 -0.09 -0.04 -0.01 -0.04 1.69 1.51 1deeE1 LYS 2188 HD3 -0.05 -0.07 -0.16 -0.04 1.68 1.36 1deeE1 LYS 2188 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.85 1deeE1 LYS 2188 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.89 1deeE1 HIS 2189 H -0.10 0.46 -0.34 -0.55 8.41 7.88 1deeE1 HIS 2189 HA -0.13 0.02 0.68 -0.75 4.63 4.45 1deeE1 HIS 2189 HB2 -0.06 0.10 -0.01 -0.04 3.26 3.25 1deeE1 HIS 2189 HB3 -0.42 -0.14 -0.10 -0.04 3.20 2.50 1deeE1 HIS 2189 HD2 0.09 0.01 -0.13 -0.04 6.97 6.90 1deeE1 HIS 2189 HE1 -0.03 -0.06 0.02 -0.04 7.75 7.64 1deeE1 LYS 2190 H -0.10 0.06 0.13 -0.55 8.42 7.96 1deeE1 LYS 2190 HA -0.05 0.23 0.96 -0.75 4.32 4.70 1deeE1 LYS 2190 HB2 -0.04 0.09 0.03 -0.04 1.87 1.90 1deeE1 LYS 2190 HB3 -0.07 -0.07 0.19 -0.04 1.79 1.80 1deeE1 LYS 2190 HG2 -0.04 -0.08 -0.17 -0.04 1.46 1.13 1deeE1 LYS 2190 HG3 -0.01 0.10 0.02 -0.04 1.46 1.54 1deeE1 LYS 2190 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 1deeE1 LYS 2190 HD3 -0.01 0.05 -0.01 -0.04 1.68 1.66 1deeE1 LYS 2190 HE2 -0.04 -0.01 0.03 -0.04 2.99 2.93 1deeE1 LYS 2190 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1deeE1 VAL 2191 H -0.20 0.06 0.19 -0.55 8.24 7.75 1deeE1 VAL 2191 HA -0.21 0.28 0.77 -0.75 4.13 4.21 1deeE1 VAL 2191 HB -0.17 -0.15 0.22 -0.04 2.12 1.99 1deeE1 VAL 2191 HG13 -0.10 0.02 -0.20 -0.04 0.97 0.64 1deeE1 VAL 2191 HG23 -0.08 0.02 0.01 -0.04 0.95 0.85 1deeE1 TYR 2192 H -0.37 0.67 0.37 -0.55 8.29 8.41 1deeE1 TYR 2192 HA -0.04 0.11 0.96 -0.75 4.56 4.83 1deeE1 TYR 2192 HB2 -1.19 0.01 0.16 -0.04 3.06 2.00 1deeE1 TYR 2192 HB3 0.06 -0.01 -0.00 -0.04 2.98 2.99 1deeE1 TYR 2192 HD2 -0.20 0.02 -0.08 -0.04 7.15 6.84 1deeE1 TYR 2192 HE2 -0.19 0.12 -0.10 -0.04 6.85 6.64 1deeE1 ALA 2193 H 0.10 0.63 0.23 -0.55 8.40 8.82 1deeE1 ALA 2193 HA 0.04 0.27 1.11 -0.75 4.34 5.00 1deeE1 ALA 2193 HB3 -0.02 -0.01 -0.04 -0.04 1.41 1.30 1deeE1 CYS 2194 H -0.09 0.75 0.23 -0.55 8.50 8.84 1deeE1 CYS 2194 HA -0.74 0.19 0.87 -0.75 4.58 4.15 1deeE1 CYS 2194 HB2 -0.90 -0.01 -0.08 -0.04 2.97 1.93 1deeE1 CYS 2194 HB3 -0.26 0.06 0.21 -0.04 2.97 2.94 1deeE1 GLU 2195 H -0.25 0.78 0.23 -0.55 8.60 8.81 1deeE1 GLU 2195 HA -0.13 0.20 0.95 -0.75 4.29 4.56 1deeE1 GLU 2195 HB2 -0.09 -0.06 -0.07 -0.04 2.09 1.84 1deeE1 GLU 2195 HB3 -0.10 -0.04 0.09 -0.04 1.99 1.90 1deeE1 GLU 2195 HG2 -0.08 0.01 -0.35 -0.04 2.34 1.88 1deeE1 GLU 2195 HG3 -0.07 0.07 -0.24 -0.04 2.34 2.05 1deeE1 VAL 2196 H -0.13 0.87 0.32 -0.55 8.24 8.75 1deeE1 VAL 2196 HA -0.15 0.26 0.96 -0.75 4.13 4.45 1deeE1 VAL 2196 HB -0.13 0.06 0.13 -0.04 2.12 2.15 1deeE1 VAL 2196 HG13 -0.17 -0.03 -0.33 -0.04 0.97 0.40 1deeE1 VAL 2196 HG23 -0.19 -0.02 -0.23 -0.04 0.95 0.47 1deeE1 THR 2197 H -0.08 0.67 0.28 -0.55 8.28 8.59 1deeE1 THR 2197 HA -0.04 0.12 0.86 -0.75 4.39 4.58 1deeE1 THR 2197 HB -0.03 0.03 0.00 -0.04 4.32 4.28 1deeE1 THR 2197 HG23 -0.05 0.00 -0.15 -0.04 1.22 0.99 1deeE1 HIS 2198 H 0.01 0.32 0.14 -0.55 8.41 8.34 1deeE1 HIS 2198 HA -0.08 0.22 0.78 -0.75 4.63 4.79 1deeE1 HIS 2198 HB2 -0.19 0.03 -0.12 -0.04 3.26 2.94 1deeE1 HIS 2198 HB3 -0.09 -0.02 -0.02 -0.04 3.20 3.04 1deeE1 HIS 2198 HD2 0.02 -0.05 -0.03 -0.04 6.97 6.86 1deeE1 HIS 2198 HE1 0.10 0.21 -0.31 -0.04 7.75 7.71 1deeE1 GLN 2199 H -0.56 0.33 0.13 -0.55 8.47 7.83 1deeE1 GLN 2199 HA -0.18 0.09 0.27 -0.75 4.36 3.79 1deeE1 GLN 2199 HB2 -0.22 0.01 0.14 -0.04 2.15 2.04 1deeE1 GLN 2199 HB3 -0.35 0.05 0.07 -0.04 2.02 1.75 1deeE1 GLN 2199 HG2 -0.11 0.02 0.17 -0.04 2.40 2.44 1deeE1 GLN 2199 HG3 -0.10 -0.01 0.08 -0.04 2.39 2.32 1deeE1 GLN 2199 HE21 -0.05 -0.02 0.03 -0.04 6.97 6.88 1deeE1 GLN 2199 HE22 -0.08 -0.00 0.03 -0.04 7.69 7.60 1deeE1 GLY 2200 H -0.47 0.01 -0.83 -0.55 8.43 6.60 1deeE1 GLY 2200 HA2 -0.04 0.19 0.80 -0.51 4.01 4.45 1deeE1 GLY 2200 HA3 0.05 0.02 0.12 -0.51 4.01 3.69 1deeE1 LEU 2201 H -0.05 0.66 -0.04 -0.55 8.37 8.40 1deeE1 LEU 2201 HA 0.01 0.11 0.88 -0.75 4.35 4.60 1deeE1 LEU 2201 HB2 -0.00 -0.06 0.14 -0.04 1.64 1.68 1deeE1 LEU 2201 HB3 -0.01 0.19 0.06 -0.04 1.64 1.84 1deeE1 LEU 2201 HG 0.10 -0.11 -0.15 -0.04 1.64 1.44 1deeE1 LEU 2201 HD13 -0.02 -0.08 0.01 -0.04 0.93 0.79 1deeE1 LEU 2201 HD23 0.01 0.05 0.03 -0.04 0.89 0.94 1deeE1 SER 2202 H -0.01 0.15 0.08 -0.55 8.46 8.13 1deeE1 SER 2202 HA -0.02 0.06 0.36 -0.75 4.49 4.13 1deeE1 SER 2202 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.95 1deeE1 SER 2202 HB3 -0.01 0.00 0.04 -0.04 3.93 3.92 1deeE1 SER 2203 H -0.02 0.12 -0.17 -0.55 8.46 7.84 1deeE1 SER 2203 HA -0.02 0.21 0.71 -0.75 4.49 4.63 1deeE1 SER 2203 HB2 -0.02 -0.09 -0.07 -0.04 3.95 3.73 1deeE1 SER 2203 HB3 -0.02 0.08 -0.07 -0.04 3.93 3.87 1deeE1 PRO 2204 HA -0.04 0.17 0.54 -0.51 4.44 4.60 1deeE1 PRO 2204 HB2 -0.04 -0.04 0.03 -0.04 2.28 2.19 1deeE1 PRO 2204 HB3 -0.05 0.03 -0.15 -0.04 2.02 1.81 1deeE1 PRO 2204 HG2 -0.03 0.02 0.02 -0.04 2.03 2.00 1deeE1 PRO 2204 HG3 -0.03 0.02 0.04 -0.04 2.03 2.02 1deeE1 PRO 2204 HD2 -0.03 0.08 0.14 -0.04 3.68 3.83 1deeE1 PRO 2204 HD3 -0.03 0.19 0.20 -0.04 3.65 3.97 1deeE1 VAL 2205 H -0.06 0.29 0.38 -0.55 8.24 8.30 1deeE1 VAL 2205 HA -0.05 0.08 0.65 -0.75 4.13 4.05 1deeE1 VAL 2205 HB -0.07 0.00 0.08 -0.04 2.12 2.09 1deeE1 VAL 2205 HG13 -0.04 0.02 0.10 -0.04 0.97 1.01 1deeE1 VAL 2205 HG23 -0.09 0.00 0.04 -0.04 0.95 0.86 1deeE1 THR 2206 H -0.06 0.21 0.19 -0.55 8.28 8.08 1deeE1 THR 2206 HA -0.10 0.32 1.09 -0.75 4.39 4.96 1deeE1 THR 2206 HB -0.05 -0.02 0.04 -0.04 4.32 4.26 1deeE1 THR 2206 HG23 -0.06 -0.02 -0.31 -0.04 1.22 0.79 1deeE1 LYS 2207 H -0.10 0.65 0.26 -0.55 8.42 8.68 1deeE1 LYS 2207 HA -0.03 0.16 0.87 -0.75 4.32 4.56 1deeE1 LYS 2207 HB2 -0.07 -0.00 0.07 -0.04 1.87 1.82 1deeE1 LYS 2207 HB3 -0.01 -0.00 -0.05 -0.04 1.79 1.69 1deeE1 LYS 2207 HG2 -0.11 -0.02 -0.27 -0.04 1.46 1.02 1deeE1 LYS 2207 HG3 -0.13 -0.05 -0.30 -0.04 1.46 0.94 1deeE1 LYS 2207 HD2 -0.10 -0.01 0.01 -0.04 1.69 1.55 1deeE1 LYS 2207 HD3 -0.07 0.10 0.09 -0.04 1.68 1.76 1deeE1 LYS 2207 HE2 -0.12 -0.03 -0.06 -0.04 2.99 2.73 1deeE1 LYS 2207 HE3 -0.22 0.10 -0.05 -0.04 2.99 2.77 1deeE1 SER 2208 H 0.04 0.28 0.17 -0.55 8.46 8.41 1deeE1 SER 2208 HA 0.15 0.29 0.83 -0.75 4.49 5.00 1deeE1 SER 2208 HB2 -0.02 -0.02 -0.01 -0.04 3.95 3.85 1deeE1 SER 2208 HB3 0.00 -0.10 -0.13 -0.04 3.93 3.66 1deeE1 PHE 2209 H -0.13 0.46 0.33 -0.55 8.34 8.45 1deeE1 PHE 2209 HA 0.07 0.10 0.52 -0.75 4.62 4.55 1deeE1 PHE 2209 HB2 0.09 -0.02 0.08 -0.04 3.15 3.27 1deeE1 PHE 2209 HB3 0.09 0.11 -0.16 -0.04 3.06 3.05 1deeE1 PHE 2209 HD2 0.17 0.05 -0.38 -0.04 7.28 7.08 1deeE1 PHE 2209 HE2 0.26 -0.00 -0.13 -0.04 7.38 7.46 1deeE1 PHE 2209 HZ 0.07 0.00 -0.04 -0.04 7.32 7.31 1deeE1 ASN 2210 H 0.21 0.17 0.13 -0.55 8.53 8.50 1deeE1 ASN 2210 HA -0.04 0.25 0.77 -0.75 4.76 4.98 1deeE1 ASN 2210 HB2 0.08 -0.03 0.07 -0.04 2.88 2.96 1deeE1 ASN 2210 HB3 0.03 0.09 -0.05 -0.04 2.79 2.83 1deeE1 ASN 2210 HD21 0.01 0.03 -0.11 -0.04 7.03 6.92 1deeE1 ASN 2210 HD22 0.06 -0.02 -0.03 -0.04 7.74 7.71 1deeE1 ARG 2211 H 0.06 0.71 0.32 -0.55 8.46 9.00 1deeE1 ARG 2211 HA 0.43 -0.08 0.45 -0.75 4.34 4.38 1deeE1 ARG 2211 HB2 0.08 0.11 0.24 -0.04 1.90 2.29 1deeE1 ARG 2211 HB3 0.02 -0.02 0.29 -0.04 1.80 2.05 1deeE1 ARG 2211 HG2 0.07 -0.03 -0.17 -0.04 1.67 1.50 1deeE1 ARG 2211 HG3 0.05 -0.08 0.02 -0.04 1.67 1.62 1deeE1 ARG 2211 HD2 -0.08 -0.10 -0.06 -0.04 3.22 2.94 1deeE1 ARG 2211 HD3 -0.55 0.14 -0.08 -0.04 3.22 2.69 1deeE1 GLY 2212 H 0.23 0.07 0.26 -0.55 8.43 8.44 1deeE1 GLY 2212 HA2 0.10 0.03 0.34 -0.51 4.01 3.98 1deeE1 GLY 2212 HA3 0.08 0.17 0.53 -0.51 4.01 4.28 1deeE1 GLU 2213 H 0.16 0.45 0.04 -0.55 8.60 8.71 1deeE1 GLU 2213 HA 0.06 0.19 0.80 -0.75 4.29 4.60 1deeE1 GLU 2213 HB2 0.07 -0.02 0.13 -0.04 2.09 2.24 1deeE1 GLU 2213 HB3 0.09 0.01 0.02 -0.04 1.99 2.06 1deeE1 GLU 2213 HG2 0.21 0.39 0.20 -0.04 2.34 3.10 1deeE1 GLU 2213 HG3 0.13 0.01 -0.15 -0.04 2.34 2.29 1deeE1 CYS 2214 H 0.09 0.03 -0.13 -0.55 8.50 7.94 1deeE1 CYS 2214 HA 0.03 0.23 0.55 -0.75 4.58 4.63 1deeE1 CYS 2214 HB2 -0.01 0.03 0.06 -0.04 2.97 3.01 1deeE1 CYS 2214 HB3 -0.00 0.06 0.03 -0.04 2.97 3.02