============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 4 0.840 75.064 51.967 32.316 -99.200 -91.000 PHE 7 1.000 69.602 61.403 34.285 -99.200 -91.000 TRP 12 1.040 65.008 61.605 29.302 -99.200 -91.000 TRP6 12 1.020 67.368 61.474 29.173 -99.200 -91.000 TYR 41 0.840 61.412 58.046 22.296 -99.200 -91.000 PHE 50 1.000 73.744 69.640 24.900 -99.200 -91.000 TYR 51 0.840 77.393 61.856 25.010 -99.200 -91.000 PHE 65 1.000 98.861 67.880 17.685 -99.200 -91.000 TYR 75 0.840 78.404 60.572 17.271 -99.200 -91.000 TRP 101 1.040 70.614 70.300 16.806 -99.200 -91.000 TRP6 101 1.020 69.163 68.710 17.785 -99.200 -91.000 HIS 104 0.900 73.487 66.662 13.703 -99.200 -91.000 PHE 115 1.000 75.177 44.321 7.019 -99.200 -91.000 HIS 117 0.900 75.442 33.732 6.867 -99.200 -91.000 PHE 133 1.000 68.903 31.909 18.698 -99.200 -91.000 TYR 137 0.840 72.248 38.747 12.847 -99.200 -91.000 HIS 140 0.900 84.325 37.260 9.938 -99.200 -91.000 PHE 145 1.000 77.123 49.662 6.266 -99.200 -91.000 TYR 161 0.840 64.976 39.633 6.754 -99.200 -91.000 HIS 163 0.900 61.496 42.410 9.325 -99.200 -91.000 TYR 166 0.840 60.956 34.317 7.869 -99.200 -91.000 TYR 196 0.840 78.609 36.555 15.902 -99.200 -91.000 HIS 198 0.900 79.424 30.811 14.807 -99.200 -91.000 HIS 201 0.900 83.102 39.435 15.419 -99.200 -91.000 HIS 202 0.900 90.477 37.576 16.685 -99.200 -91.000 PHE 204 1.000 85.242 42.588 20.023 -99.200 -91.000 PHE 208 1.000 85.680 49.337 13.188 -99.200 -91.000 PHE 211 1.000 75.042 57.851 23.421 -99.200 -91.000 TYR 214 0.840 69.686 45.953 25.754 -99.200 -91.000 TRP 225 1.040 54.909 45.920 23.980 -99.200 -91.000 TRP6 225 1.020 56.856 46.855 24.947 -99.200 -91.000 TYR 226 0.840 57.128 37.730 17.874 -99.200 -91.000 PHE 230 1.000 52.010 35.797 13.866 -99.200 -91.000 PHE 233 1.000 54.832 42.847 10.552 -99.200 -91.000 PHE 238 1.000 43.435 38.439 7.435 -99.200 -91.000 TYR 244 0.840 57.342 33.804 6.609 -99.200 -91.000 PHE 245 1.000 54.104 37.768 9.369 -99.200 -91.000 HIS 246 0.900 47.557 34.080 1.666 -99.200 -91.000 TYR 248 0.840 52.692 32.516 10.444 -99.200 -91.000 TRP 264 1.040 58.280 36.036 23.497 -99.200 -91.000 TRP6 264 1.020 59.813 37.775 23.007 -99.200 -91.000 TRP 269 1.040 62.310 34.829 27.245 -99.200 -91.000 TRP6 269 1.020 61.544 32.967 28.480 -99.200 -91.000 HIS 293 0.900 55.752 49.747 22.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sq5B1 MET 2009 HA 0.01 -0.07 0.18 -0.75 4.52 3.88 1sq5B1 MET 2009 HB2 0.00 -0.01 -0.04 -0.04 2.15 2.06 1sq5B1 MET 2009 HB3 0.01 0.04 0.09 -0.04 2.03 2.12 1sq5B1 MET 2009 HG2 0.00 -0.02 0.06 -0.04 2.63 2.63 1sq5B1 MET 2009 HG3 0.00 -0.03 0.04 -0.04 2.56 2.54 1sq5B1 MET 2009 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.06 1sq5B1 THR 2010 H 0.03 0.19 0.18 -0.55 8.28 8.12 1sq5B1 THR 2010 HA 0.03 0.25 0.90 -0.75 4.39 4.82 1sq5B1 THR 2010 HB 0.14 0.03 0.12 -0.04 4.32 4.57 1sq5B1 THR 2010 HG23 0.04 0.01 -0.18 -0.04 1.22 1.05 1sq5B1 PRO 2011 HA -0.07 0.11 0.51 -0.51 4.44 4.48 1sq5B1 PRO 2011 HB2 -0.40 0.06 0.05 -0.04 2.28 1.95 1sq5B1 PRO 2011 HB3 -0.15 0.03 0.15 -0.04 2.02 2.00 1sq5B1 PRO 2011 HG2 -0.06 0.08 0.07 -0.04 2.03 2.07 1sq5B1 PRO 2011 HG3 -0.04 0.05 0.04 -0.04 2.03 2.04 1sq5B1 PRO 2011 HD2 0.12 0.10 0.14 -0.04 3.68 4.00 1sq5B1 PRO 2011 HD3 0.04 0.15 0.24 -0.04 3.65 4.04 1sq5B1 TYR 2012 H 0.14 0.03 -0.68 -0.55 8.29 7.23 1sq5B1 TYR 2012 HA 0.04 0.28 0.98 -0.75 4.56 5.11 1sq5B1 TYR 2012 HB2 0.00 -0.08 -0.11 -0.04 3.06 2.83 1sq5B1 TYR 2012 HB3 0.03 0.07 -0.16 -0.04 2.98 2.88 1sq5B1 TYR 2012 HD2 0.01 -0.08 -0.38 -0.04 7.15 6.66 1sq5B1 TYR 2012 HE2 -0.03 0.05 -0.21 -0.04 6.85 6.61 1sq5B1 LEU 2013 H 0.22 0.85 0.32 -0.55 8.37 9.21 1sq5B1 LEU 2013 HA -0.01 0.07 0.65 -0.75 4.35 4.31 1sq5B1 LEU 2013 HB2 0.33 -0.05 0.14 -0.04 1.64 2.02 1sq5B1 LEU 2013 HB3 -0.05 -0.01 0.04 -0.04 1.64 1.58 1sq5B1 LEU 2013 HG 0.14 0.06 -0.06 -0.04 1.64 1.74 1sq5B1 LEU 2013 HD13 0.29 0.00 -0.04 -0.04 0.93 1.14 1sq5B1 LEU 2013 HD23 0.04 -0.00 0.01 -0.04 0.89 0.89 1sq5B1 GLN 2014 H -0.25 0.19 0.19 -0.55 8.47 8.05 1sq5B1 GLN 2014 HA 0.02 0.32 1.18 -0.75 4.36 5.12 1sq5B1 GLN 2014 HB2 -0.02 0.04 -0.16 -0.04 2.15 1.97 1sq5B1 GLN 2014 HB3 -0.09 -0.02 0.05 -0.04 2.02 1.92 1sq5B1 GLN 2014 HG2 -0.00 -0.04 -0.24 -0.04 2.40 2.07 1sq5B1 GLN 2014 HG3 0.00 0.01 -0.05 -0.04 2.39 2.31 1sq5B1 GLN 2014 HE21 -0.00 -0.00 -0.07 -0.04 6.97 6.85 1sq5B1 GLN 2014 HE22 0.00 -0.05 -0.14 -0.04 7.69 7.46 1sq5B1 PHE 2015 H 0.21 0.48 0.30 -0.55 8.34 8.78 1sq5B1 PHE 2015 HA 0.12 0.12 0.92 -0.75 4.62 5.02 1sq5B1 PHE 2015 HB2 0.28 -0.04 0.09 -0.04 3.15 3.43 1sq5B1 PHE 2015 HB3 0.31 -0.05 -0.04 -0.04 3.06 3.24 1sq5B1 PHE 2015 HD2 0.20 0.10 -0.16 -0.04 7.28 7.38 1sq5B1 PHE 2015 HE2 0.19 0.01 -0.13 -0.04 7.38 7.40 1sq5B1 PHE 2015 HZ 0.17 0.03 -0.09 -0.04 7.32 7.39 1sq5B1 ASP 2016 H 0.17 0.09 0.16 -0.55 8.40 8.27 1sq5B1 ASP 2016 HA 0.09 0.33 0.80 -0.75 4.63 5.09 1sq5B1 ASP 2016 HB2 0.07 0.01 0.24 -0.04 2.71 2.98 1sq5B1 ASP 2016 HB3 0.06 0.07 0.14 -0.04 2.70 2.93 1sq5B1 ARG 2017 H 0.08 0.30 0.18 -0.55 8.46 8.46 1sq5B1 ARG 2017 HA 0.14 0.10 0.18 -0.75 4.34 4.01 1sq5B1 ARG 2017 HB2 0.06 0.10 0.22 -0.04 1.90 2.23 1sq5B1 ARG 2017 HB3 0.07 -0.08 0.12 -0.04 1.80 1.86 1sq5B1 ARG 2017 HG2 0.10 -0.04 -0.13 -0.04 1.67 1.57 1sq5B1 ARG 2017 HG3 0.07 0.14 0.03 -0.04 1.67 1.86 1sq5B1 ARG 2017 HD2 0.05 0.03 0.01 -0.04 3.22 3.27 1sq5B1 ARG 2017 HD3 0.06 -0.04 -0.06 -0.04 3.22 3.14 1sq5B1 ASN 2018 H 0.10 0.08 -0.12 -0.55 8.53 8.04 1sq5B1 ASN 2018 HA 0.09 0.11 0.41 -0.75 4.76 4.61 1sq5B1 ASN 2018 HB2 0.08 -0.04 0.06 -0.04 2.88 2.93 1sq5B1 ASN 2018 HB3 0.06 0.08 -0.01 -0.04 2.79 2.88 1sq5B1 ASN 2018 HD21 0.04 0.02 0.02 -0.04 7.03 7.07 1sq5B1 ASN 2018 HD22 0.05 0.00 0.03 -0.04 7.74 7.78 1sq5B1 GLN 2019 H 0.16 0.03 -0.23 -0.55 8.47 7.89 1sq5B1 GLN 2019 HA 0.14 0.09 0.40 -0.75 4.36 4.24 1sq5B1 GLN 2019 HB2 0.36 -0.02 0.15 -0.04 2.15 2.59 1sq5B1 GLN 2019 HB3 0.35 0.10 0.06 -0.04 2.02 2.49 1sq5B1 GLN 2019 HG2 0.12 0.07 0.04 -0.04 2.40 2.59 1sq5B1 GLN 2019 HG3 0.13 -0.13 0.08 -0.04 2.39 2.42 1sq5B1 GLN 2019 HE21 0.01 0.05 0.05 -0.04 6.97 7.04 1sq5B1 GLN 2019 HE22 0.06 0.02 0.04 -0.04 7.69 7.76 1sq5B1 TRP 2020 H 0.38 0.45 -0.22 -0.55 7.97 8.03 1sq5B1 TRP 2020 HA -0.12 0.06 0.38 -0.75 4.62 4.19 1sq5B1 TRP 2020 HB2 0.03 -0.04 -0.07 -0.04 3.23 3.11 1sq5B1 TRP 2020 HB3 -0.00 0.07 0.02 -0.04 3.23 3.27 1sq5B1 TRP 2020 HD1 -0.07 0.14 -0.03 -0.04 7.22 7.22 1sq5B1 TRP 2020 HE1 -0.10 0.32 0.06 -0.04 10.20 10.44 1sq5B1 TRP 2020 HE3 -0.74 -0.02 -0.09 -0.04 7.59 6.70 1sq5B1 TRP 2020 HZ2 -0.05 -0.06 -0.21 -0.04 7.44 7.08 1sq5B1 TRP 2020 HZ3 -0.52 0.01 -0.12 -0.04 7.13 6.46 1sq5B1 TRP 2020 HH2 -0.05 0.01 -0.10 -0.04 7.19 7.00 1sq5B1 ALA 2021 H 0.20 0.58 -0.03 -0.55 8.40 8.60 1sq5B1 ALA 2021 HA -0.00 0.26 0.56 -0.75 4.34 4.40 1sq5B1 ALA 2021 HB3 0.08 -0.03 0.12 -0.04 1.41 1.53 1sq5B1 ALA 2022 H 0.03 0.36 -0.49 -0.55 8.40 7.76 1sq5B1 ALA 2022 HA -0.01 -0.01 0.44 -0.75 4.34 4.00 1sq5B1 ALA 2022 HB3 0.03 0.02 0.12 -0.04 1.41 1.55 1sq5B1 LEU 2023 H -0.21 0.44 -0.74 -0.55 8.37 7.31 1sq5B1 LEU 2023 HA -0.14 0.06 0.52 -0.75 4.35 4.04 1sq5B1 LEU 2023 HB2 -0.57 0.09 0.08 -0.04 1.64 1.20 1sq5B1 LEU 2023 HB3 -0.37 -0.08 0.10 -0.04 1.64 1.25 1sq5B1 LEU 2023 HG -0.51 0.19 0.18 -0.04 1.64 1.46 1sq5B1 LEU 2023 HD13 -1.30 -0.04 -0.01 -0.04 0.93 -0.46 1sq5B1 LEU 2023 HD23 -0.16 -0.04 -0.07 -0.04 0.89 0.58 1sq5B1 ARG 2024 H -0.10 0.34 -0.34 -0.55 8.46 7.81 1sq5B1 ARG 2024 HA -0.06 0.11 0.37 -0.75 4.34 4.01 1sq5B1 ARG 2024 HB2 -0.04 0.03 0.09 -0.04 1.90 1.95 1sq5B1 ARG 2024 HB3 -0.03 -0.05 0.08 -0.04 1.80 1.76 1sq5B1 ARG 2024 HG2 -0.05 -0.05 -0.00 -0.04 1.67 1.52 1sq5B1 ARG 2024 HG3 -0.10 0.03 0.04 -0.04 1.67 1.61 1sq5B1 ARG 2024 HD2 -0.01 -0.10 0.07 -0.04 3.22 3.13 1sq5B1 ARG 2024 HD3 -0.01 0.29 0.18 -0.04 3.22 3.64 1sq5B1 LEU 2031 HA -0.05 -0.07 0.22 -0.75 4.35 3.70 1sq5B1 LEU 2031 HB2 -0.01 -0.02 0.01 -0.04 1.64 1.57 1sq5B1 LEU 2031 HB3 -0.02 -0.05 -0.12 -0.04 1.64 1.41 1sq5B1 LEU 2031 HG -0.02 0.04 0.01 -0.04 1.64 1.63 1sq5B1 LEU 2031 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1sq5B1 LEU 2031 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.80 1sq5B1 SER 2032 H -0.04 0.10 0.11 -0.55 8.46 8.08 1sq5B1 SER 2032 HA -0.03 0.20 0.53 -0.75 4.49 4.44 1sq5B1 SER 2032 HB2 -0.03 -0.01 0.16 -0.04 3.95 4.03 1sq5B1 SER 2032 HB3 -0.04 0.15 0.13 -0.04 3.93 4.13 1sq5B1 GLU 2033 H -0.02 0.21 0.19 -0.55 8.60 8.44 1sq5B1 GLU 2033 HA -0.01 0.12 0.38 -0.75 4.29 4.02 1sq5B1 GLU 2033 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.14 1sq5B1 GLU 2033 HB3 -0.01 0.04 0.05 -0.04 1.99 2.03 1sq5B1 GLU 2033 HG2 -0.01 0.05 0.09 -0.04 2.34 2.42 1sq5B1 GLU 2033 HG3 -0.02 -0.00 0.14 -0.04 2.34 2.42 1sq5B1 ASP 2034 H -0.02 0.10 -0.19 -0.55 8.40 7.74 1sq5B1 ASP 2034 HA -0.01 0.11 0.45 -0.75 4.63 4.42 1sq5B1 ASP 2034 HB2 -0.02 0.02 0.00 -0.04 2.71 2.68 1sq5B1 ASP 2034 HB3 -0.01 0.07 0.03 -0.04 2.70 2.75 1sq5B1 GLU 2035 H -0.02 0.09 -0.34 -0.55 8.60 7.79 1sq5B1 GLU 2035 HA -0.01 0.11 0.43 -0.75 4.29 4.07 1sq5B1 GLU 2035 HB2 -0.02 0.13 0.09 -0.04 2.09 2.24 1sq5B1 GLU 2035 HB3 -0.02 0.05 -0.03 -0.04 1.99 1.95 1sq5B1 GLU 2035 HG2 -0.02 0.10 0.00 -0.04 2.34 2.38 1sq5B1 GLU 2035 HG3 -0.03 -0.12 0.06 -0.04 2.34 2.21 1sq5B1 ILE 2036 H -0.02 0.59 -0.15 -0.55 8.25 8.12 1sq5B1 ILE 2036 HA -0.01 0.03 0.38 -0.75 4.18 3.82 1sq5B1 ILE 2036 HB -0.01 0.08 0.06 -0.04 1.89 1.98 1sq5B1 ILE 2036 HG12 -0.01 -0.05 -0.04 -0.04 1.49 1.35 1sq5B1 ILE 2036 HG13 -0.01 0.09 -0.17 -0.04 1.21 1.08 1sq5B1 ILE 2036 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1sq5B1 ILE 2036 HD13 -0.01 0.00 -0.08 -0.04 0.88 0.75 1sq5B1 ALA 2037 H -0.01 0.41 -0.31 -0.55 8.40 7.94 1sq5B1 ALA 2037 HA -0.02 0.03 0.40 -0.75 4.34 3.99 1sq5B1 ALA 2037 HB3 -0.01 0.04 0.09 -0.04 1.41 1.48 1sq5B1 ARG 2038 H -0.01 0.49 -0.21 -0.55 8.46 8.17 1sq5B1 ARG 2038 HA -0.01 0.02 0.38 -0.75 4.34 3.98 1sq5B1 ARG 2038 HB2 -0.01 0.06 0.13 -0.04 1.90 2.04 1sq5B1 ARG 2038 HB3 -0.01 0.11 0.15 -0.04 1.80 2.01 1sq5B1 ARG 2038 HG2 -0.01 -0.03 -0.18 -0.04 1.67 1.41 1sq5B1 ARG 2038 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.61 1sq5B1 ARG 2038 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 1sq5B1 ARG 2038 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1sq5B1 LEU 2039 H -0.02 0.56 -0.17 -0.55 8.37 8.19 1sq5B1 LEU 2039 HA -0.04 0.00 0.38 -0.75 4.35 3.94 1sq5B1 LEU 2039 HB2 -0.02 0.09 0.14 -0.04 1.64 1.80 1sq5B1 LEU 2039 HB3 -0.04 -0.06 -0.03 -0.04 1.64 1.46 1sq5B1 LEU 2039 HG -0.01 0.16 0.04 -0.04 1.64 1.78 1sq5B1 LEU 2039 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.77 1sq5B1 LEU 2039 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.80 1sq5B1 LYS 2040 H -0.03 0.61 -0.19 -0.55 8.42 8.26 1sq5B1 LYS 2040 HA -0.04 0.06 0.28 -0.75 4.32 3.87 1sq5B1 GLY 2041 H -0.03 0.49 -0.40 -0.55 8.43 7.94 1sq5B1 GLY 2041 HA2 -0.03 -0.05 0.35 -0.51 4.01 3.77 1sq5B1 GLY 2041 HA3 -0.02 0.01 0.27 -0.51 4.01 3.75 1sq5B1 ILE 2042 H -0.04 0.44 -0.28 -0.55 8.25 7.82 1sq5B1 ILE 2042 HA -0.04 -0.02 0.40 -0.75 4.18 3.76 1sq5B1 ILE 2042 HB -0.07 0.18 0.18 -0.04 1.89 2.14 1sq5B1 ILE 2042 HG12 -0.03 -0.07 -0.04 -0.04 1.49 1.31 1sq5B1 ILE 2042 HG13 -0.03 0.31 0.01 -0.04 1.21 1.46 1sq5B1 ILE 2042 HG23 -0.07 -0.05 -0.16 -0.04 0.93 0.60 1sq5B1 ILE 2042 HD13 -0.04 -0.05 -0.19 -0.04 0.88 0.56 1sq5B1 ASN 2043 H -0.08 0.54 -0.13 -0.55 8.53 8.33 1sq5B1 ASN 2043 HA -0.10 0.10 0.70 -0.75 4.76 4.71 1sq5B1 ASN 2043 HB2 -0.14 0.03 -0.20 -0.04 2.88 2.53 1sq5B1 ASN 2043 HB3 -0.14 -0.03 0.09 -0.04 2.79 2.67 1sq5B1 ASN 2043 HD21 -0.25 -0.02 -0.05 -0.04 7.03 6.67 1sq5B1 ASN 2043 HD22 -0.18 -0.01 -0.04 -0.04 7.74 7.47 1sq5B1 GLU 2044 H -0.08 0.17 0.07 -0.55 8.60 8.21 1sq5B1 GLU 2044 HA -0.06 0.20 0.45 -0.75 4.29 4.13 1sq5B1 GLU 2044 HB2 -0.06 0.10 0.12 -0.04 2.09 2.21 1sq5B1 GLU 2044 HB3 -0.07 -0.08 0.09 -0.04 1.99 1.89 1sq5B1 GLU 2044 HG2 -0.05 -0.02 -0.18 -0.04 2.34 2.05 1sq5B1 GLU 2044 HG3 -0.04 0.02 0.06 -0.04 2.34 2.34 1sq5B1 ASP 2045 H -0.12 0.00 -0.38 -0.55 8.40 7.36 1sq5B1 ASP 2045 HA -0.07 0.16 0.56 -0.75 4.63 4.52 1sq5B1 ASP 2045 HB2 -0.17 -0.03 -0.04 -0.04 2.71 2.43 1sq5B1 ASP 2045 HB3 -0.12 -0.01 0.05 -0.04 2.70 2.58 1sq5B1 LEU 2046 H -0.11 0.53 -0.39 -0.55 8.37 7.86 1sq5B1 LEU 2046 HA -0.11 -0.02 0.47 -0.75 4.35 3.93 1sq5B1 LEU 2046 HB2 -0.15 -0.09 0.05 -0.04 1.64 1.41 1sq5B1 LEU 2046 HB3 -0.09 0.24 0.10 -0.04 1.64 1.84 1sq5B1 LEU 2046 HG -0.07 -0.02 -0.37 -0.04 1.64 1.14 1sq5B1 LEU 2046 HD13 -0.18 -0.03 -0.06 -0.04 0.93 0.61 1sq5B1 LEU 2046 HD23 -0.14 0.00 -0.08 -0.04 0.89 0.63 1sq5B1 SER 2047 H -0.03 0.16 0.20 -0.55 8.46 8.24 1sq5B1 SER 2047 HA -0.01 0.14 0.52 -0.75 4.49 4.38 1sq5B1 SER 2047 HB2 0.01 0.18 0.15 -0.04 3.95 4.24 1sq5B1 SER 2047 HB3 0.03 0.02 0.23 -0.04 3.93 4.17 1sq5B1 LEU 2048 H 0.00 0.27 0.22 -0.55 8.37 8.32 1sq5B1 LEU 2048 HA 0.02 0.11 0.39 -0.75 4.35 4.11 1sq5B1 LEU 2048 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 1sq5B1 LEU 2048 HB3 0.01 0.05 0.07 -0.04 1.64 1.72 1sq5B1 LEU 2048 HG -0.01 0.09 0.11 -0.04 1.64 1.79 1sq5B1 LEU 2048 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1sq5B1 LEU 2048 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 1sq5B1 GLU 2049 H 0.03 0.06 -0.27 -0.55 8.60 7.87 1sq5B1 GLU 2049 HA 0.03 0.18 0.55 -0.75 4.29 4.29 1sq5B1 GLU 2049 HB2 0.02 0.05 0.05 -0.04 2.09 2.17 1sq5B1 GLU 2049 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 1sq5B1 GLU 2049 HG2 0.04 -0.00 -0.25 -0.04 2.34 2.09 1sq5B1 GLU 2049 HG3 0.03 0.04 0.02 -0.04 2.34 2.40 1sq5B1 GLU 2050 H 0.06 0.08 -0.24 -0.55 8.60 7.96 1sq5B1 GLU 2050 HA 0.09 0.07 0.42 -0.75 4.29 4.11 1sq5B1 GLU 2050 HB2 0.08 -0.04 0.14 -0.04 2.09 2.23 1sq5B1 GLU 2050 HB3 0.12 0.23 0.17 -0.04 1.99 2.46 1sq5B1 GLU 2050 HG2 0.22 0.07 -0.00 -0.04 2.34 2.58 1sq5B1 GLU 2050 HG3 0.30 -0.05 -0.10 -0.04 2.34 2.45 1sq5B1 VAL 2051 H 0.11 0.46 -0.18 -0.55 8.24 8.08 1sq5B1 VAL 2051 HA 0.40 -0.06 0.37 -0.75 4.13 4.08 1sq5B1 VAL 2051 HB 0.06 0.11 0.11 -0.04 2.12 2.36 1sq5B1 VAL 2051 HG13 0.08 0.01 -0.18 -0.04 0.97 0.84 1sq5B1 VAL 2051 HG23 0.01 0.03 -0.08 -0.04 0.95 0.88 1sq5B1 ALA 2052 H 0.07 0.41 -0.23 -0.55 8.40 8.11 1sq5B1 ALA 2052 HA 0.06 0.04 0.41 -0.75 4.34 4.09 1sq5B1 ALA 2052 HB3 0.03 0.01 0.12 -0.04 1.41 1.54 1sq5B1 GLU 2053 H 0.08 0.44 -0.20 -0.55 8.60 8.36 1sq5B1 GLU 2053 HA 0.05 0.21 0.79 -0.75 4.29 4.59 1sq5B1 GLU 2053 HB2 0.08 -0.03 0.06 -0.04 2.09 2.15 1sq5B1 GLU 2053 HB3 0.08 -0.05 0.10 -0.04 1.99 2.07 1sq5B1 GLU 2053 HG2 0.04 0.02 -0.04 -0.04 2.34 2.32 1sq5B1 GLU 2053 HG3 0.05 0.20 0.08 -0.04 2.34 2.62 1sq5B1 ILE 2054 H 0.09 0.49 -0.05 -0.55 8.25 8.23 1sq5B1 ILE 2054 HA 0.38 0.26 1.06 -0.75 4.18 5.13 1sq5B1 ILE 2054 HB -0.34 0.02 0.14 -0.04 1.89 1.67 1sq5B1 ILE 2054 HG12 0.04 -0.01 -0.05 -0.04 1.49 1.43 1sq5B1 ILE 2054 HG13 -0.06 -0.13 0.03 -0.04 1.21 1.01 1sq5B1 ILE 2054 HG23 -0.52 -0.02 -0.16 -0.04 0.93 0.19 1sq5B1 ILE 2054 HD13 0.12 0.07 -0.20 -0.04 0.88 0.83 1sq5B1 TYR 2055 H 0.08 0.22 0.19 -0.55 8.29 8.24 1sq5B1 TYR 2055 HA 0.16 0.05 0.49 -0.75 4.56 4.51 1sq5B1 TYR 2055 HB2 0.06 0.03 0.12 -0.04 3.06 3.23 1sq5B1 TYR 2055 HB3 0.07 0.01 -0.02 -0.04 2.98 3.00 1sq5B1 TYR 2055 HD2 0.05 0.01 -0.12 -0.04 7.15 7.04 1sq5B1 TYR 2055 HE2 0.00 -0.01 -0.08 -0.04 6.85 6.72 1sq5B1 LEU 2056 H 0.16 0.55 -0.06 -0.55 8.37 8.48 1sq5B1 LEU 2056 HA 0.15 0.02 0.44 -0.75 4.35 4.21 1sq5B1 LEU 2056 HB2 0.07 0.21 0.12 -0.04 1.64 2.00 1sq5B1 LEU 2056 HB3 0.05 0.01 -0.07 -0.04 1.64 1.58 1sq5B1 LEU 2056 HG 0.08 -0.06 -0.09 -0.04 1.64 1.52 1sq5B1 LEU 2056 HD13 0.02 -0.00 0.02 -0.04 0.93 0.92 1sq5B1 LEU 2056 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1sq5B1 PRO 2057 HA -0.07 0.07 0.35 -0.51 4.44 4.28 1sq5B1 PRO 2057 HB2 -0.34 0.08 -0.07 -0.04 2.28 1.90 1sq5B1 PRO 2057 HB3 -0.59 0.04 -0.02 -0.04 2.02 1.41 1sq5B1 PRO 2057 HG2 -0.13 0.24 -0.11 -0.04 2.03 1.99 1sq5B1 PRO 2057 HG3 -0.12 0.01 -0.07 -0.04 2.03 1.82 1sq5B1 PRO 2057 HD2 0.13 -0.01 -0.71 -0.04 3.68 3.05 1sq5B1 PRO 2057 HD3 0.05 0.22 -0.10 -0.04 3.65 3.78 1sq5B1 LEU 2058 H 0.31 0.39 -0.40 -0.55 8.37 8.13 1sq5B1 LEU 2058 HA 0.53 0.03 0.39 -0.75 4.35 4.54 1sq5B1 LEU 2058 HB2 0.31 0.07 0.03 -0.04 1.64 2.01 1sq5B1 LEU 2058 HB3 0.23 0.08 0.09 -0.04 1.64 2.00 1sq5B1 LEU 2058 HG 0.14 -0.00 -0.24 -0.04 1.64 1.50 1sq5B1 LEU 2058 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.96 1sq5B1 LEU 2058 HD23 0.13 -0.02 -0.10 -0.04 0.89 0.85 1sq5B1 SER 2059 H 0.19 0.57 -0.22 -0.55 8.46 8.45 1sq5B1 SER 2059 HA 0.05 -0.01 0.40 -0.75 4.49 4.18 1sq5B1 SER 2059 HB2 0.28 -0.05 -0.06 -0.04 3.95 4.08 1sq5B1 SER 2059 HB3 0.20 0.01 0.08 -0.04 3.93 4.18 1sq5B1 ARG 2060 H 0.13 0.44 -0.34 -0.55 8.46 8.13 1sq5B1 ARG 2060 HA 0.05 0.02 0.39 -0.75 4.34 4.04 1sq5B1 ARG 2060 HB2 0.03 0.16 0.15 -0.04 1.90 2.20 1sq5B1 ARG 2060 HB3 -0.03 -0.04 -0.04 -0.04 1.80 1.65 1sq5B1 ARG 2060 HG2 0.26 -0.05 -0.03 -0.04 1.67 1.81 1sq5B1 ARG 2060 HG3 0.14 0.14 -0.06 -0.04 1.67 1.86 1sq5B1 ARG 2060 HD2 0.03 -0.02 -0.08 -0.04 3.22 3.10 1sq5B1 ARG 2060 HD3 0.01 0.02 -0.07 -0.04 3.22 3.13 1sq5B1 LEU 2061 H 0.07 0.60 -0.09 -0.55 8.37 8.39 1sq5B1 LEU 2061 HA 0.34 0.01 0.37 -0.75 4.35 4.32 1sq5B1 LEU 2061 HB2 0.17 0.05 0.10 -0.04 1.64 1.93 1sq5B1 LEU 2061 HB3 0.17 0.10 0.14 -0.04 1.64 2.01 1sq5B1 LEU 2061 HG 0.28 -0.04 -0.23 -0.04 1.64 1.60 1sq5B1 LEU 2061 HD13 0.32 0.00 -0.01 -0.04 0.93 1.20 1sq5B1 LEU 2061 HD23 0.32 -0.01 -0.08 -0.04 0.89 1.08 1sq5B1 LEU 2062 H -0.07 0.58 -0.21 -0.55 8.37 8.13 1sq5B1 LEU 2062 HA -0.36 -0.01 0.38 -0.75 4.35 3.61 1sq5B1 LEU 2062 HB2 -0.19 0.13 0.11 -0.04 1.64 1.65 1sq5B1 LEU 2062 HB3 -0.26 -0.04 -0.03 -0.04 1.64 1.26 1sq5B1 LEU 2062 HG -0.17 0.16 0.03 -0.04 1.64 1.62 1sq5B1 LEU 2062 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.72 1sq5B1 LEU 2062 HD23 -0.78 -0.02 -0.06 -0.04 0.89 -0.01 1sq5B1 ASN 2063 H -0.40 0.54 -0.29 -0.55 8.53 7.84 1sq5B1 ASN 2063 HA -0.52 -0.02 0.42 -0.75 4.76 3.89 1sq5B1 ASN 2063 HB2 -1.71 0.06 0.13 -0.04 2.88 1.32 1sq5B1 ASN 2063 HB3 -0.90 0.18 0.17 -0.04 2.79 2.20 1sq5B1 ASN 2063 HD21 -1.03 -0.06 0.01 -0.04 7.03 5.92 1sq5B1 ASN 2063 HD22 -0.86 0.04 0.05 -0.04 7.74 6.93 1sq5B1 PHE 2064 H -0.16 0.53 -0.22 -0.55 8.34 7.94 1sq5B1 PHE 2064 HA -0.11 -0.02 0.47 -0.75 4.62 4.21 1sq5B1 PHE 2064 HB2 -0.01 0.23 0.20 -0.04 3.15 3.53 1sq5B1 PHE 2064 HB3 -0.11 -0.05 0.00 -0.04 3.06 2.86 1sq5B1 PHE 2064 HD2 -0.03 -0.03 -0.01 -0.04 7.28 7.16 1sq5B1 PHE 2064 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 1sq5B1 PHE 2064 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1sq5B1 TYR 2065 H 0.22 0.43 -0.14 -0.55 8.29 8.26 1sq5B1 TYR 2065 HA 0.04 0.03 0.47 -0.75 4.56 4.36 1sq5B1 TYR 2065 HB2 -0.16 0.12 0.17 -0.04 3.06 3.15 1sq5B1 TYR 2065 HB3 0.12 -0.02 -0.03 -0.04 2.98 3.02 1sq5B1 TYR 2065 HD2 0.15 0.17 0.03 -0.04 7.15 7.45 1sq5B1 TYR 2065 HE2 0.21 -0.00 -0.00 -0.04 6.85 7.01 1sq5B1 ILE 2066 H -0.25 0.57 -0.09 -0.55 8.25 7.93 1sq5B1 ILE 2066 HA -0.73 0.04 0.43 -0.75 4.18 3.17 1sq5B1 ILE 2066 HB -0.38 0.05 0.15 -0.04 1.89 1.67 1sq5B1 ILE 2066 HG12 -1.58 -0.05 -0.02 -0.04 1.49 -0.20 1sq5B1 ILE 2066 HG13 -0.67 0.20 0.07 -0.04 1.21 0.77 1sq5B1 ILE 2066 HG23 -0.34 -0.01 -0.10 -0.04 0.93 0.43 1sq5B1 ILE 2066 HD13 -0.54 -0.03 -0.14 -0.04 0.88 0.13 1sq5B1 SER 2067 H -0.15 0.79 -0.03 -0.55 8.46 8.52 1sq5B1 SER 2067 HA -0.05 -0.01 0.41 -0.75 4.49 4.09 1sq5B1 SER 2067 HB2 -0.00 0.09 0.19 -0.04 3.95 4.18 1sq5B1 SER 2067 HB3 -0.00 -0.08 0.01 -0.04 3.93 3.82 1sq5B1 SER 2068 H -0.02 0.61 -0.16 -0.55 8.46 8.34 1sq5B1 SER 2068 HA -0.00 -0.04 0.41 -0.75 4.49 4.10 1sq5B1 SER 2068 HB2 -0.05 0.06 0.17 -0.04 3.95 4.09 1sq5B1 SER 2068 HB3 -0.03 0.16 0.17 -0.04 3.93 4.19 1sq5B1 ASN 2069 H 0.01 0.44 -0.36 -0.55 8.53 8.07 1sq5B1 ASN 2069 HA 0.08 -0.01 0.49 -0.75 4.76 4.56 1sq5B1 ASN 2069 HB2 0.24 0.04 0.15 -0.04 2.88 3.27 1sq5B1 ASN 2069 HB3 0.08 0.15 0.22 -0.04 2.79 3.20 1sq5B1 ASN 2069 HD21 0.14 0.02 0.02 -0.04 7.03 7.17 1sq5B1 ASN 2069 HD22 0.19 -0.02 0.05 -0.04 7.74 7.92 1sq5B1 LEU 2070 H 0.00 0.54 -0.02 -0.55 8.37 8.36 1sq5B1 LEU 2070 HA 0.04 0.07 0.49 -0.75 4.35 4.20 1sq5B1 LEU 2070 HB2 0.01 0.07 0.19 -0.04 1.64 1.86 1sq5B1 LEU 2070 HB3 0.02 -0.07 0.05 -0.04 1.64 1.61 1sq5B1 LEU 2070 HG 0.00 0.16 0.07 -0.04 1.64 1.83 1sq5B1 LEU 2070 HD13 0.04 -0.03 -0.05 -0.04 0.93 0.85 1sq5B1 LEU 2070 HD23 0.05 0.00 0.03 -0.04 0.89 0.93 1sq5B1 ARG 2071 H 0.02 0.57 -0.13 -0.55 8.46 8.36 1sq5B1 ARG 2071 HA 0.02 0.03 0.54 -0.75 4.34 4.18 1sq5B1 ARG 2071 HB2 0.01 0.13 0.16 -0.04 1.90 2.16 1sq5B1 ARG 2071 HB3 0.01 -0.07 0.02 -0.04 1.80 1.73 1sq5B1 ARG 2071 HG2 0.01 -0.06 0.03 -0.04 1.67 1.62 1sq5B1 ARG 2071 HG3 0.01 0.02 0.02 -0.04 1.67 1.68 1sq5B1 ARG 2071 HD2 0.01 0.06 -0.17 -0.04 3.22 3.09 1sq5B1 ARG 2071 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 1sq5B1 ARG 2072 H 0.02 0.56 -0.05 -0.55 8.46 8.44 1sq5B1 ARG 2072 HA 0.02 -0.02 0.47 -0.75 4.34 4.05 1sq5B1 ARG 2072 HB2 0.02 0.06 0.17 -0.04 1.90 2.11 1sq5B1 ARG 2072 HB3 0.04 0.15 0.18 -0.04 1.80 2.13 1sq5B1 ARG 2072 HG2 0.03 -0.03 -0.11 -0.04 1.67 1.51 1sq5B1 ARG 2072 HG3 0.01 -0.06 0.07 -0.04 1.67 1.65 1sq5B1 ARG 2072 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 1sq5B1 ARG 2072 HD3 0.02 0.00 0.02 -0.04 3.22 3.23 1sq5B1 GLN 2073 H 0.04 0.51 -0.23 -0.55 8.47 8.25 1sq5B1 GLN 2073 HA 0.05 -0.00 0.40 -0.75 4.36 4.05 1sq5B1 GLN 2073 HB2 0.05 0.16 0.19 -0.04 2.15 2.52 1sq5B1 GLN 2073 HB3 0.04 0.13 0.14 -0.04 2.02 2.30 1sq5B1 GLN 2073 HG2 0.05 -0.04 0.10 -0.04 2.40 2.46 1sq5B1 GLN 2073 HG3 0.05 0.02 0.06 -0.04 2.39 2.48 1sq5B1 GLN 2073 HE21 0.03 0.05 0.00 -0.04 6.97 7.01 1sq5B1 GLN 2073 HE22 0.04 -0.03 0.06 -0.04 7.69 7.71 1sq5B1 ALA 2074 H 0.03 0.34 -0.35 -0.55 8.40 7.88 1sq5B1 ALA 2074 HA 0.03 0.04 0.45 -0.75 4.34 4.12 1sq5B1 ALA 2074 HB3 0.02 0.04 0.15 -0.04 1.41 1.59 1sq5B1 VAL 2075 H 0.03 0.51 -0.05 -0.55 8.24 8.18 1sq5B1 VAL 2075 HA 0.04 -0.01 0.44 -0.75 4.13 3.85 1sq5B1 VAL 2075 HB 0.02 0.13 0.22 -0.04 2.12 2.45 1sq5B1 VAL 2075 HG13 -0.00 -0.03 -0.09 -0.04 0.97 0.82 1sq5B1 VAL 2075 HG23 0.01 0.02 0.07 -0.04 0.95 1.01 1sq5B1 LEU 2076 H 0.05 0.74 -0.05 -0.55 8.37 8.56 1sq5B1 LEU 2076 HA 0.15 -0.03 0.55 -0.75 4.35 4.27 1sq5B1 LEU 2076 HB2 0.06 0.13 0.15 -0.04 1.64 1.94 1sq5B1 LEU 2076 HB3 0.10 -0.05 0.04 -0.04 1.64 1.69 1sq5B1 LEU 2076 HG 0.04 0.08 0.06 -0.04 1.64 1.77 1sq5B1 LEU 2076 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.88 1sq5B1 LEU 2076 HD23 0.06 -0.02 0.02 -0.04 0.89 0.91 1sq5B1 GLU 2077 H 0.06 0.60 -0.18 -0.55 8.60 8.53 1sq5B1 GLU 2077 HA 0.04 -0.04 0.38 -0.75 4.29 3.92 1sq5B1 GLU 2077 HB2 0.04 0.11 0.17 -0.04 2.09 2.36 1sq5B1 GLU 2077 HB3 0.04 0.09 0.20 -0.04 1.99 2.28 1sq5B1 GLU 2077 HG2 0.02 -0.08 -0.18 -0.04 2.34 2.07 1sq5B1 GLU 2077 HG3 0.02 0.13 0.04 -0.04 2.34 2.50 1sq5B1 GLN 2078 H 0.06 0.39 -0.26 -0.55 8.47 8.12 1sq5B1 GLN 2078 HA 0.04 0.04 0.46 -0.75 4.36 4.15 1sq5B1 GLN 2078 HB2 0.05 0.02 0.12 -0.04 2.15 2.30 1sq5B1 GLN 2078 HB3 0.08 0.11 0.17 -0.04 2.02 2.34 1sq5B1 GLN 2078 HG2 0.07 0.01 -0.18 -0.04 2.40 2.25 1sq5B1 GLN 2078 HG3 0.04 -0.04 0.05 -0.04 2.39 2.40 1sq5B1 GLN 2078 HE21 0.03 -0.05 0.00 -0.04 6.97 6.91 1sq5B1 GLN 2078 HE22 0.03 -0.00 0.01 -0.04 7.69 7.68 1sq5B1 PHE 2079 H 0.21 0.44 -0.04 -0.55 8.34 8.40 1sq5B1 PHE 2079 HA 0.00 0.00 0.47 -0.75 4.62 4.35 1sq5B1 PHE 2079 HB2 0.01 -0.03 0.15 -0.04 3.15 3.24 1sq5B1 PHE 2079 HB3 0.01 0.03 0.26 -0.04 3.06 3.32 1sq5B1 PHE 2079 HD2 0.00 -0.00 0.02 -0.04 7.28 7.26 1sq5B1 PHE 2079 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.29 1sq5B1 PHE 2079 HZ 0.00 -0.04 -0.02 -0.04 7.32 7.22 1sq5B1 LEU 2080 H 0.12 0.75 0.10 -0.55 8.37 8.80 1sq5B1 LEU 2080 HA -0.32 -0.02 0.42 -0.75 4.35 3.67 1sq5B1 LEU 2080 HB2 0.03 0.10 0.05 -0.04 1.64 1.78 1sq5B1 LEU 2080 HB3 -0.03 -0.07 0.03 -0.04 1.64 1.54 1sq5B1 LEU 2080 HG 0.24 -0.01 0.11 -0.04 1.64 1.94 1sq5B1 LEU 2080 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 1sq5B1 LEU 2080 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1sq5B1 GLY 2081 H -0.02 0.24 -0.65 -0.55 8.43 7.46 1sq5B1 GLY 2081 HA2 -0.02 0.08 0.35 -0.51 4.01 3.91 1sq5B1 GLY 2081 HA3 -0.05 -0.06 0.38 -0.51 4.01 3.77 1sq5B1 THR 2082 H -0.00 0.14 -0.06 -0.55 8.28 7.81 1sq5B1 THR 2082 HA -0.01 0.10 0.69 -0.75 4.39 4.42 1sq5B1 THR 2082 HB 0.00 -0.12 0.07 -0.04 4.32 4.24 1sq5B1 THR 2082 HG23 -0.00 -0.02 -0.11 -0.04 1.22 1.04 1sq5B1 ASN 2083 H 0.00 0.02 0.07 -0.55 8.53 8.07 1sq5B1 ASN 2083 HA 0.00 0.11 0.45 -0.75 4.76 4.57 1sq5B1 GLY 2084 H 0.01 0.01 0.07 -0.55 8.43 7.98 1sq5B1 GLY 2084 HA2 0.02 0.11 0.30 -0.51 4.01 3.93 1sq5B1 GLY 2084 HA3 0.01 -0.10 0.37 -0.51 4.01 3.78 1sq5B1 GLN 2085 H 0.01 0.01 0.05 -0.55 8.47 7.99 1sq5B1 GLN 2085 HA 0.01 0.03 0.30 -0.75 4.36 3.94 1sq5B1 ARG 2086 H 0.02 0.03 0.01 -0.55 8.46 7.97 1sq5B1 ARG 2086 HA 0.03 0.13 0.55 -0.75 4.34 4.30 1sq5B1 ILE 2087 H 0.03 0.21 0.13 -0.55 8.25 8.07 1sq5B1 ILE 2087 HA 0.01 0.19 0.68 -0.75 4.18 4.30 1sq5B1 ILE 2087 HB 0.04 -0.07 0.08 -0.04 1.89 1.90 1sq5B1 ILE 2087 HG12 0.03 0.13 -0.10 -0.04 1.49 1.50 1sq5B1 ILE 2087 HG13 0.03 -0.00 -0.06 -0.04 1.21 1.13 1sq5B1 ILE 2087 HG23 0.02 0.07 -0.06 -0.04 0.93 0.92 1sq5B1 ILE 2087 HD13 0.01 0.00 -0.36 -0.04 0.88 0.49 1sq5B1 PRO 2088 HA 0.06 0.16 0.39 -0.51 4.44 4.54 1sq5B1 PRO 2088 HB2 0.01 -0.13 -0.23 -0.04 2.28 1.90 1sq5B1 PRO 2088 HB3 0.03 -0.00 -0.32 -0.04 2.02 1.69 1sq5B1 PRO 2088 HG2 -0.03 -0.10 -0.02 -0.04 2.03 1.85 1sq5B1 PRO 2088 HG3 0.01 0.21 -0.01 -0.04 2.03 2.20 1sq5B1 PRO 2088 HD2 -0.02 0.10 0.07 -0.04 3.68 3.79 1sq5B1 PRO 2088 HD3 -0.00 0.20 0.28 -0.04 3.65 4.09 1sq5B1 TYR 2089 H 0.16 0.65 0.32 -0.55 8.29 8.86 1sq5B1 TYR 2089 HA 0.02 0.09 0.66 -0.75 4.56 4.58 1sq5B1 TYR 2089 HB2 -0.01 0.08 0.17 -0.04 3.06 3.26 1sq5B1 TYR 2089 HB3 -0.05 -0.06 0.21 -0.04 2.98 3.04 1sq5B1 TYR 2089 HD2 -0.00 -0.00 -0.13 -0.04 7.15 6.97 1sq5B1 TYR 2089 HE2 0.05 -0.00 -0.10 -0.04 6.85 6.75 1sq5B1 ILE 2090 H -0.35 0.15 0.21 -0.55 8.25 7.72 1sq5B1 ILE 2090 HA 0.02 0.26 1.17 -0.75 4.18 4.87 1sq5B1 ILE 2090 HB -0.06 -0.02 0.25 -0.04 1.89 2.02 1sq5B1 ILE 2090 HG12 0.00 -0.06 -0.24 -0.04 1.49 1.16 1sq5B1 ILE 2090 HG13 -0.03 0.17 -0.30 -0.04 1.21 1.01 1sq5B1 ILE 2090 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 1sq5B1 ILE 2090 HD13 -0.02 0.06 -0.02 -0.04 0.88 0.86 1sq5B1 ILE 2091 H 0.07 0.79 0.43 -0.55 8.25 8.98 1sq5B1 ILE 2091 HA 0.11 0.30 1.12 -0.75 4.18 4.95 1sq5B1 ILE 2091 HB 0.10 -0.06 0.11 -0.04 1.89 2.01 1sq5B1 ILE 2091 HG12 0.29 0.02 -0.10 -0.04 1.49 1.66 1sq5B1 ILE 2091 HG13 0.26 -0.03 -0.32 -0.04 1.21 1.08 1sq5B1 ILE 2091 HG23 0.17 -0.01 -0.15 -0.04 0.93 0.90 1sq5B1 ILE 2091 HD13 0.04 -0.00 -0.11 -0.04 0.88 0.76 1sq5B1 SER 2092 H 0.08 0.55 0.43 -0.55 8.46 8.98 1sq5B1 SER 2092 HA 0.06 0.31 1.15 -0.75 4.49 5.25 1sq5B1 SER 2092 HB2 0.03 -0.05 0.09 -0.04 3.95 3.98 1sq5B1 SER 2092 HB3 0.04 0.03 -0.02 -0.04 3.93 3.93 1sq5B1 ILE 2093 H 0.04 0.54 0.41 -0.55 8.25 8.70 1sq5B1 ILE 2093 HA 0.06 0.30 1.06 -0.75 4.18 4.84 1sq5B1 ILE 2093 HB 0.04 -0.13 0.13 -0.04 1.89 1.89 1sq5B1 ILE 2093 HG12 0.09 0.07 -0.12 -0.04 1.49 1.48 1sq5B1 ILE 2093 HG13 0.08 -0.01 -0.67 -0.04 1.21 0.57 1sq5B1 ILE 2093 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 1sq5B1 ILE 2093 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.71 1sq5B1 ALA 2094 H 0.02 0.83 0.44 -0.55 8.40 9.14 1sq5B1 ALA 2094 HA -0.03 0.30 0.95 -0.75 4.34 4.81 1sq5B1 ALA 2094 HB3 0.09 -0.01 0.02 -0.04 1.41 1.47 1sq5B1 GLY 2095 H -0.14 0.23 0.22 -0.55 8.43 8.20 1sq5B1 GLY 2095 HA2 -0.94 0.07 0.36 -0.51 4.01 2.98 1sq5B1 GLY 2095 HA3 -0.41 0.24 0.87 -0.51 4.01 4.19 1sq5B1 SER 2096 H -0.02 0.20 0.15 -0.55 8.46 8.24 1sq5B1 SER 2096 HA 0.11 0.06 0.42 -0.75 4.49 4.32 1sq5B1 SER 2096 HB2 0.22 0.02 0.14 -0.04 3.95 4.29 1sq5B1 SER 2096 HB3 0.21 -0.02 0.04 -0.04 3.93 4.12 1sq5B1 VAL 2097 H 0.21 0.17 0.18 -0.55 8.24 8.25 1sq5B1 VAL 2097 HA 0.22 -0.01 0.51 -0.75 4.13 4.10 1sq5B1 VAL 2097 HB 0.34 0.01 0.14 -0.04 2.12 2.57 1sq5B1 VAL 2097 HG13 0.44 0.01 -0.08 -0.04 0.97 1.30 1sq5B1 VAL 2097 HG23 0.17 0.02 0.08 -0.04 0.95 1.18 1sq5B1 ALA 2098 H 0.25 0.06 0.17 -0.55 8.40 8.33 1sq5B1 ALA 2098 HA 0.23 -0.03 0.28 -0.75 4.34 4.06 1sq5B1 ALA 2098 HB3 0.37 0.09 -0.06 -0.04 1.41 1.77 1sq5B1 VAL 2099 H 0.22 0.40 -0.37 -0.55 8.24 7.93 1sq5B1 VAL 2099 HA 0.52 0.15 0.43 -0.75 4.13 4.48 1sq5B1 VAL 2099 HB 0.18 -0.03 -0.08 -0.04 2.12 2.15 1sq5B1 VAL 2099 HG13 0.05 0.05 -0.21 -0.04 0.97 0.82 1sq5B1 VAL 2099 HG23 0.24 0.03 -0.28 -0.04 0.95 0.90 1sq5B1 GLY 2100 H 0.12 -0.14 -0.15 -0.55 8.43 7.71 1sq5B1 GLY 2100 HA2 -0.03 -0.01 0.15 -0.51 4.01 3.61 1sq5B1 GLY 2100 HA3 -0.02 0.35 0.83 -0.51 4.01 4.67 1sq5B1 LYS 2101 H 0.06 0.01 0.03 -0.55 8.42 7.96 1sq5B1 LYS 2101 HA 0.02 0.19 0.32 -0.75 4.32 4.09 1sq5B1 LYS 2101 HB2 0.05 -0.11 0.02 -0.04 1.87 1.79 1sq5B1 LYS 2101 HB3 0.03 0.09 -0.12 -0.04 1.79 1.75 1sq5B1 LYS 2101 HG2 -0.02 0.16 -0.27 -0.04 1.46 1.29 1sq5B1 LYS 2101 HG3 0.03 -0.07 -0.15 -0.04 1.46 1.22 1sq5B1 LYS 2101 HD2 0.01 0.18 -0.27 -0.04 1.69 1.56 1sq5B1 LYS 2101 HD3 -0.03 0.08 -0.49 -0.04 1.68 1.19 1sq5B1 LYS 2101 HE2 0.07 -0.07 -0.12 -0.04 2.99 2.83 1sq5B1 LYS 2101 HE3 0.06 -0.15 -0.17 -0.04 2.99 2.69 1sq5B1 SER 2102 H 0.03 0.03 -0.10 -0.55 8.46 7.88 1sq5B1 SER 2102 HA 0.03 0.12 0.35 -0.75 4.49 4.23 1sq5B1 SER 2102 HB2 0.05 -0.03 0.06 -0.04 3.95 3.99 1sq5B1 SER 2102 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 1sq5B1 THR 2103 H -0.05 -0.00 -0.36 -0.55 8.28 7.31 1sq5B1 THR 2103 HA -0.09 0.14 0.37 -0.75 4.39 4.07 1sq5B1 THR 2103 HB -0.16 0.05 0.03 -0.04 4.32 4.20 1sq5B1 THR 2103 HG23 -0.22 0.02 -0.17 -0.04 1.22 0.80 1sq5B1 THR 2104 H -0.06 0.51 -0.17 -0.55 8.28 8.02 1sq5B1 THR 2104 HA -0.19 0.02 0.33 -0.75 4.39 3.80 1sq5B1 THR 2104 HB 0.03 0.03 0.10 -0.04 4.32 4.43 1sq5B1 THR 2104 HG23 0.15 -0.01 -0.14 -0.04 1.22 1.18 1sq5B1 ALA 2105 H 0.00 0.64 -0.17 -0.55 8.40 8.33 1sq5B1 ALA 2105 HA 0.04 0.05 0.32 -0.75 4.34 3.98 1sq5B1 ALA 2105 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1sq5B1 ARG 2106 H -0.02 0.50 -0.16 -0.55 8.46 8.24 1sq5B1 ARG 2106 HA 0.01 0.04 0.37 -0.75 4.34 4.01 1sq5B1 ARG 2106 HB2 -0.04 0.07 0.12 -0.04 1.90 2.01 1sq5B1 ARG 2106 HB3 -0.02 -0.00 0.01 -0.04 1.80 1.75 1sq5B1 ARG 2106 HG2 0.01 -0.00 0.02 -0.04 1.67 1.66 1sq5B1 ARG 2106 HG3 0.01 -0.04 0.06 -0.04 1.67 1.65 1sq5B1 ARG 2106 HD2 0.01 -0.10 -0.02 -0.04 3.22 3.07 1sq5B1 ARG 2106 HD3 -0.02 0.00 -0.09 -0.04 3.22 3.08 1sq5B1 VAL 2107 H -0.08 0.53 -0.26 -0.55 8.24 7.87 1sq5B1 VAL 2107 HA -0.06 0.03 0.45 -0.75 4.13 3.79 1sq5B1 VAL 2107 HB -0.26 0.10 0.13 -0.04 2.12 2.05 1sq5B1 VAL 2107 HG13 -0.19 -0.02 -0.15 -0.04 0.97 0.56 1sq5B1 VAL 2107 HG23 -0.25 0.03 -0.01 -0.04 0.95 0.68 1sq5B1 LEU 2108 H -0.00 0.64 -0.09 -0.55 8.37 8.36 1sq5B1 LEU 2108 HA 0.09 -0.02 0.37 -0.75 4.35 4.04 1sq5B1 LEU 2108 HB2 0.05 0.12 0.09 -0.04 1.64 1.86 1sq5B1 LEU 2108 HB3 0.06 -0.03 -0.05 -0.04 1.64 1.58 1sq5B1 LEU 2108 HG 0.11 0.12 0.03 -0.04 1.64 1.85 1sq5B1 LEU 2108 HD13 0.10 -0.02 -0.13 -0.04 0.93 0.84 1sq5B1 LEU 2108 HD23 0.18 -0.02 -0.08 -0.04 0.89 0.92 1sq5B1 GLN 2109 H 0.03 0.51 -0.27 -0.55 8.47 8.19 1sq5B1 GLN 2109 HA 0.05 0.03 0.35 -0.75 4.36 4.03 1sq5B1 GLN 2109 HB2 0.04 -0.03 -0.03 -0.04 2.15 2.08 1sq5B1 GLN 2109 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 1sq5B1 GLN 2109 HG2 0.04 0.01 -0.31 -0.04 2.40 2.10 1sq5B1 GLN 2109 HG3 0.05 0.03 -0.08 -0.04 2.39 2.35 1sq5B1 GLN 2109 HE21 0.04 -0.16 0.03 -0.04 6.97 6.85 1sq5B1 GLN 2109 HE22 0.05 0.60 0.01 -0.04 7.69 8.31 1sq5B1 ALA 2110 H 0.03 0.43 -0.24 -0.55 8.40 8.07 1sq5B1 ALA 2110 HA 0.04 0.05 0.40 -0.75 4.34 4.08 1sq5B1 ALA 2110 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1sq5B1 LEU 2111 H 0.07 0.56 -0.05 -0.55 8.37 8.41 1sq5B1 LEU 2111 HA 0.09 0.02 0.42 -0.75 4.35 4.12 1sq5B1 LEU 2111 HB2 0.15 0.04 0.09 -0.04 1.64 1.88 1sq5B1 LEU 2111 HB3 0.19 -0.03 -0.01 -0.04 1.64 1.75 1sq5B1 LEU 2111 HG 0.06 0.23 0.03 -0.04 1.64 1.92 1sq5B1 LEU 2111 HD13 0.15 -0.03 -0.22 -0.04 0.93 0.79 1sq5B1 LEU 2111 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 1sq5B1 LEU 2112 H 0.15 0.66 -0.13 -0.55 8.37 8.50 1sq5B1 LEU 2112 HA 0.46 -0.01 0.40 -0.75 4.35 4.46 1sq5B1 LEU 2112 HB2 0.08 0.14 0.08 -0.04 1.64 1.89 1sq5B1 LEU 2112 HB3 0.02 -0.05 0.02 -0.04 1.64 1.59 1sq5B1 LEU 2112 HG 0.06 -0.01 0.06 -0.04 1.64 1.71 1sq5B1 LEU 2112 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.70 1sq5B1 LEU 2112 HD23 -0.23 -0.02 -0.01 -0.04 0.89 0.59 1sq5B1 SER 2113 H 0.16 0.28 -0.67 -0.55 8.46 7.68 1sq5B1 SER 2113 HA 0.18 0.19 0.44 -0.75 4.49 4.55 1sq5B1 SER 2113 HB2 0.08 0.23 0.13 -0.04 3.95 4.35 1sq5B1 SER 2113 HB3 0.07 -0.09 0.06 -0.04 3.93 3.92 1sq5B1 ARG 2114 H 0.18 0.47 -0.44 -0.55 8.46 8.12 1sq5B1 ARG 2114 HA -0.06 -0.02 0.37 -0.75 4.34 3.87 1sq5B1 ARG 2114 HB2 -0.29 0.17 0.11 -0.04 1.90 1.85 1sq5B1 ARG 2114 HB3 -0.43 -0.10 0.00 -0.04 1.80 1.23 1sq5B1 ARG 2114 HG2 -0.12 -0.13 0.04 -0.04 1.67 1.42 1sq5B1 ARG 2114 HG3 -0.03 0.07 0.07 -0.04 1.67 1.75 1sq5B1 ARG 2114 HD2 -0.05 -0.13 0.01 -0.04 3.22 3.01 1sq5B1 ARG 2114 HD3 -0.01 0.11 0.14 -0.04 3.22 3.42 1sq5B1 TRP 2115 H 0.50 0.29 -0.28 -0.55 7.97 7.93 1sq5B1 TRP 2115 HA -0.11 0.10 0.58 -0.75 4.62 4.44 1sq5B1 TRP 2115 HB2 -0.33 0.16 0.13 -0.04 3.23 3.15 1sq5B1 TRP 2115 HB3 -0.44 -0.18 0.01 -0.04 3.23 2.58 1sq5B1 TRP 2115 HD1 -0.16 -0.03 0.02 -0.04 7.22 7.01 1sq5B1 TRP 2115 HE1 -0.16 -0.01 -0.02 -0.04 10.20 9.97 1sq5B1 TRP 2115 HE3 0.06 0.14 0.06 -0.04 7.59 7.82 1sq5B1 TRP 2115 HZ2 -0.18 -0.02 -0.04 -0.04 7.44 7.15 1sq5B1 TRP 2115 HZ3 0.01 -0.00 -0.22 -0.04 7.13 6.87 1sq5B1 TRP 2115 HH2 -0.07 -0.05 -0.31 -0.04 7.19 6.71 1sq5B1 PRO 2116 HA 0.01 0.14 0.33 -0.51 4.44 4.40 1sq5B1 PRO 2116 HB2 0.00 -0.02 0.01 -0.04 2.28 2.24 1sq5B1 PRO 2116 HB3 -0.01 0.01 0.07 -0.04 2.02 2.06 1sq5B1 PRO 2116 HG2 -0.03 -0.01 0.09 -0.04 2.03 2.04 1sq5B1 PRO 2116 HG3 -0.04 0.08 0.09 -0.04 2.03 2.12 1sq5B1 PRO 2116 HD2 0.03 0.02 0.21 -0.04 3.68 3.90 1sq5B1 PRO 2116 HD3 -0.11 0.26 0.31 -0.04 3.65 4.07 1sq5B1 GLU 2117 H -0.05 0.04 -0.34 -0.55 8.60 7.70 1sq5B1 GLU 2117 HA -0.01 0.08 0.42 -0.75 4.29 4.02 1sq5B1 GLU 2117 HB2 -0.40 -0.01 -0.01 -0.04 2.09 1.63 1sq5B1 GLU 2117 HB3 -0.05 0.03 -0.02 -0.04 1.99 1.91 1sq5B1 GLU 2117 HG2 -0.04 0.02 -0.00 -0.04 2.34 2.27 1sq5B1 GLU 2117 HG3 -0.02 0.02 0.00 -0.04 2.34 2.31 1sq5B1 HIS 2118 H -0.17 0.32 -0.37 -0.55 8.41 7.65 1sq5B1 HIS 2118 HA 0.03 0.06 0.69 -0.75 4.63 4.66 1sq5B1 HIS 2118 HB2 0.12 0.27 0.15 -0.04 3.26 3.76 1sq5B1 HIS 2118 HB3 0.04 -0.09 -0.06 -0.04 3.20 3.05 1sq5B1 HIS 2118 HD2 -0.00 0.19 0.13 -0.04 6.97 7.24 1sq5B1 HIS 2118 HE1 -0.21 -0.00 -0.11 -0.04 7.75 7.38 1sq5B1 ARG 2119 H 0.10 0.35 -0.14 -0.55 8.46 8.22 1sq5B1 ARG 2119 HA 0.07 0.11 0.37 -0.75 4.34 4.13 1sq5B1 ARG 2120 H 0.08 0.08 -0.08 -0.55 8.46 7.99 1sq5B1 ARG 2120 HA 0.06 0.23 1.03 -0.75 4.34 4.90 1sq5B1 VAL 2121 H 0.06 0.28 0.05 -0.55 8.24 8.09 1sq5B1 VAL 2121 HA 0.05 0.24 1.00 -0.75 4.13 4.67 1sq5B1 VAL 2121 HB 0.06 0.01 0.13 -0.04 2.12 2.28 1sq5B1 VAL 2121 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 1sq5B1 VAL 2121 HG23 0.08 0.02 -0.25 -0.04 0.95 0.76 1sq5B1 GLU 2122 H 0.06 0.72 0.34 -0.55 8.60 9.17 1sq5B1 GLU 2122 HA 0.06 0.15 0.87 -0.75 4.29 4.61 1sq5B1 GLU 2122 HB2 0.08 0.05 0.11 -0.04 2.09 2.29 1sq5B1 GLU 2122 HB3 0.10 -0.02 -0.04 -0.04 1.99 1.98 1sq5B1 GLU 2122 HG2 0.06 -0.03 -0.19 -0.04 2.34 2.14 1sq5B1 GLU 2122 HG3 0.07 0.02 -0.06 -0.04 2.34 2.33 1sq5B1 LEU 2123 H 0.07 0.22 0.18 -0.55 8.37 8.30 1sq5B1 LEU 2123 HA 0.07 0.29 1.08 -0.75 4.35 5.04 1sq5B1 LEU 2123 HB2 0.05 0.05 -0.11 -0.04 1.64 1.60 1sq5B1 LEU 2123 HB3 0.05 -0.03 0.11 -0.04 1.64 1.73 1sq5B1 LEU 2123 HG 0.05 0.04 -0.05 -0.04 1.64 1.64 1sq5B1 LEU 2123 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 1sq5B1 LEU 2123 HD23 0.06 -0.00 -0.27 -0.04 0.89 0.63 1sq5B1 ILE 2124 H 0.09 0.81 0.38 -0.55 8.25 8.98 1sq5B1 ILE 2124 HA 0.06 0.14 0.96 -0.75 4.18 4.60 1sq5B1 ILE 2124 HB 0.14 0.00 0.02 -0.04 1.89 2.01 1sq5B1 ILE 2124 HG12 0.16 -0.09 -0.50 -0.04 1.49 1.02 1sq5B1 ILE 2124 HG13 0.31 0.04 -0.16 -0.04 1.21 1.36 1sq5B1 ILE 2124 HG23 -0.08 -0.00 -0.12 -0.04 0.93 0.69 1sq5B1 ILE 2124 HD13 0.06 0.05 -0.01 -0.04 0.88 0.94 1sq5B1 THR 2125 H 0.07 0.19 0.23 -0.55 8.28 8.22 1sq5B1 THR 2125 HA 0.07 0.38 1.11 -0.75 4.39 5.19 1sq5B1 THR 2125 HB 0.11 -0.08 0.19 -0.04 4.32 4.49 1sq5B1 THR 2125 HG23 0.09 0.02 -0.04 -0.04 1.22 1.25 1sq5B1 THR 2126 H 0.08 0.47 0.35 -0.55 8.28 8.63 1sq5B1 THR 2126 HA 0.22 0.24 0.56 -0.75 4.39 4.66 1sq5B1 THR 2126 HB -0.06 0.03 0.04 -0.04 4.32 4.30 1sq5B1 THR 2126 HG23 -0.11 0.06 -0.18 -0.04 1.22 0.94 1sq5B1 ASP 2127 H 0.11 0.08 -0.22 -0.55 8.40 7.82 1sq5B1 ASP 2127 HA -0.08 0.07 0.31 -0.75 4.63 4.18 1sq5B1 ASP 2127 HB2 0.07 0.01 0.00 -0.04 2.71 2.76 1sq5B1 ASP 2127 HB3 -0.41 0.03 -0.08 -0.04 2.70 2.19 1sq5B1 GLY 2128 H 0.08 0.21 -0.40 -0.55 8.43 7.78 1sq5B1 GLY 2128 HA2 0.01 -0.03 0.07 -0.51 4.01 3.55 1sq5B1 GLY 2128 HA3 -0.12 0.31 0.03 -0.51 4.01 3.72 1sq5B1 PHE 2129 H 0.29 0.37 -0.47 -0.55 8.34 7.97 1sq5B1 PHE 2129 HA -0.04 0.19 0.65 -0.75 4.62 4.65 1sq5B1 PHE 2129 HB2 0.05 0.07 0.03 -0.04 3.15 3.26 1sq5B1 PHE 2129 HB3 -0.01 -0.05 0.07 -0.04 3.06 3.02 1sq5B1 PHE 2129 HD2 -0.07 -0.06 -0.05 -0.04 7.28 7.06 1sq5B1 PHE 2129 HE2 -0.21 0.08 -0.13 -0.04 7.38 7.08 1sq5B1 PHE 2129 HZ -0.89 0.06 -0.01 -0.04 7.32 6.43 1sq5B1 LEU 2130 H -0.05 0.27 -0.40 -0.55 8.37 7.64 1sq5B1 LEU 2130 HA -0.28 0.03 0.54 -0.75 4.35 3.88 1sq5B1 LEU 2130 HB2 -0.27 0.02 0.00 -0.04 1.64 1.36 1sq5B1 LEU 2130 HB3 -0.27 0.11 0.04 -0.04 1.64 1.48 1sq5B1 LEU 2130 HG -0.40 -0.04 0.03 -0.04 1.64 1.19 1sq5B1 LEU 2130 HD13 -0.69 -0.02 -0.03 -0.04 0.93 0.15 1sq5B1 LEU 2130 HD23 -0.99 -0.02 -0.09 -0.04 0.89 -0.26 1sq5B1 HIS 2131 H -0.13 0.60 0.26 -0.55 8.41 8.60 1sq5B1 HIS 2131 HA 0.00 0.09 0.46 -0.75 4.63 4.42 1sq5B1 HIS 2131 HB2 -0.02 -0.03 0.04 -0.04 3.26 3.21 1sq5B1 HIS 2131 HB3 -0.00 -0.07 0.01 -0.04 3.20 3.10 1sq5B1 HIS 2131 HD2 0.04 0.05 -0.20 -0.04 6.97 6.81 1sq5B1 HIS 2131 HE1 0.09 -0.06 -0.04 -0.04 7.75 7.69 1sq5B1 PRO 2132 HA 0.01 0.02 0.47 -0.51 4.44 4.43 1sq5B1 PRO 2132 HB2 0.01 -0.16 0.08 -0.04 2.28 2.17 1sq5B1 PRO 2132 HB3 0.00 0.09 0.17 -0.04 2.02 2.24 1sq5B1 PRO 2132 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 1sq5B1 PRO 2132 HG3 0.01 0.14 0.08 -0.04 2.03 2.22 1sq5B1 PRO 2132 HD2 0.09 0.02 0.20 -0.04 3.68 3.96 1sq5B1 PRO 2132 HD3 0.09 0.25 0.24 -0.04 3.65 4.18 1sq5B1 ASN 2133 H -0.02 0.16 0.23 -0.55 8.53 8.36 1sq5B1 ASN 2133 HA -0.02 0.09 0.40 -0.75 4.76 4.48 1sq5B1 ASN 2133 HB2 -0.01 -0.01 0.17 -0.04 2.88 2.98 1sq5B1 ASN 2133 HB3 0.01 0.03 0.05 -0.04 2.79 2.84 1sq5B1 ASN 2133 HD21 -0.06 0.53 0.24 -0.04 7.03 7.70 1sq5B1 ASN 2133 HD22 0.01 -0.05 0.08 -0.04 7.74 7.75 1sq5B1 GLN 2134 H -0.00 0.08 -0.24 -0.55 8.47 7.76 1sq5B1 GLN 2134 HA 0.00 0.09 0.37 -0.75 4.36 4.06 1sq5B1 GLN 2134 HB2 -0.00 0.01 0.09 -0.04 2.15 2.21 1sq5B1 GLN 2134 HB3 -0.00 -0.00 0.02 -0.04 2.02 2.00 1sq5B1 GLN 2134 HG2 -0.00 0.00 0.02 -0.04 2.40 2.38 1sq5B1 GLN 2134 HG3 -0.00 0.02 0.02 -0.04 2.39 2.39 1sq5B1 GLN 2134 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 1sq5B1 GLN 2134 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 1sq5B1 VAL 2135 H 0.00 0.15 -0.26 -0.55 8.24 7.58 1sq5B1 VAL 2135 HA -0.03 0.07 0.43 -0.75 4.13 3.84 1sq5B1 VAL 2135 HB 0.01 0.09 0.03 -0.04 2.12 2.21 1sq5B1 VAL 2135 HG13 -0.23 0.01 -0.11 -0.04 0.97 0.60 1sq5B1 VAL 2135 HG23 0.00 -0.01 0.03 -0.04 0.95 0.92 1sq5B1 LEU 2136 H 0.00 0.54 -0.18 -0.55 8.37 8.19 1sq5B1 LEU 2136 HA -0.02 0.08 0.24 -0.75 4.35 3.90 1sq5B1 LEU 2136 HB2 -0.01 0.05 0.02 -0.04 1.64 1.65 1sq5B1 LEU 2136 HB3 -0.01 -0.11 -0.34 -0.04 1.64 1.14 1sq5B1 LEU 2136 HG 0.04 0.17 -0.19 -0.04 1.64 1.61 1sq5B1 LEU 2136 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.71 1sq5B1 LEU 2136 HD23 0.03 0.03 -0.03 -0.04 0.89 0.88 1sq5B1 LYS 2137 H -0.01 0.65 -0.24 -0.55 8.42 8.27 1sq5B1 LYS 2137 HA -0.00 -0.10 0.44 -0.75 4.32 3.90 1sq5B1 LYS 2137 HB2 0.01 0.03 0.12 -0.04 1.87 1.98 1sq5B1 LYS 2137 HB3 -0.00 0.14 0.12 -0.04 1.79 2.01 1sq5B1 LYS 2137 HG2 0.00 0.02 -0.14 -0.04 1.46 1.31 1sq5B1 LYS 2137 HG3 0.01 -0.06 0.04 -0.04 1.46 1.41 1sq5B1 LYS 2137 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1sq5B1 LYS 2137 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1sq5B1 LYS 2137 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 1sq5B1 LYS 2137 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1sq5B1 GLU 2138 H -0.02 0.42 -0.15 -0.55 8.60 8.30 1sq5B1 GLU 2138 HA -0.01 0.01 0.42 -0.75 4.29 3.95 1sq5B1 GLU 2138 HB2 -0.03 0.12 0.15 -0.04 2.09 2.29 1sq5B1 GLU 2138 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.94 1sq5B1 GLU 2138 HG2 -0.01 -0.07 0.07 -0.04 2.34 2.29 1sq5B1 GLU 2138 HG3 -0.01 0.42 0.20 -0.04 2.34 2.91 1sq5B1 ARG 2139 H -0.04 0.43 -0.31 -0.55 8.46 7.99 1sq5B1 ARG 2139 HA -0.03 0.12 0.59 -0.75 4.34 4.26 1sq5B1 ARG 2139 HB2 -0.06 -0.01 0.01 -0.04 1.90 1.81 1sq5B1 ARG 2139 HB3 -0.05 -0.03 0.10 -0.04 1.80 1.78 1sq5B1 ARG 2139 HG2 -0.05 -0.01 -0.06 -0.04 1.67 1.51 1sq5B1 ARG 2139 HG3 -0.08 0.11 -0.01 -0.04 1.67 1.66 1sq5B1 ARG 2139 HD2 -0.17 -0.00 -0.08 -0.04 3.22 2.93 1sq5B1 ARG 2139 HD3 -0.07 0.00 -0.02 -0.04 3.22 3.09 1sq5B1 GLY 2140 H -0.03 0.40 -0.61 -0.55 8.43 7.65 1sq5B1 GLY 2140 HA2 -0.02 -0.03 0.34 -0.51 4.01 3.79 1sq5B1 GLY 2140 HA3 -0.03 0.03 0.37 -0.51 4.01 3.87 1sq5B1 LEU 2141 H -0.03 0.81 -0.06 -0.55 8.37 8.54 1sq5B1 LEU 2141 HA -0.08 0.22 0.84 -0.75 4.35 4.58 1sq5B1 LEU 2141 HB2 -0.03 -0.01 -0.05 -0.04 1.64 1.51 1sq5B1 LEU 2141 HB3 -0.05 -0.11 0.02 -0.04 1.64 1.47 1sq5B1 LEU 2141 HG -0.05 0.24 -0.39 -0.04 1.64 1.39 1sq5B1 LEU 2141 HD13 -0.02 -0.05 -0.21 -0.04 0.93 0.61 1sq5B1 LEU 2141 HD23 -0.10 0.02 -0.11 -0.04 0.89 0.66 1sq5B1 MET 2142 H -0.01 0.21 -0.18 -0.55 8.47 7.94 1sq5B1 MET 2142 HA 0.01 0.08 0.32 -0.75 4.52 4.17 1sq5B1 MET 2142 HB2 0.02 -0.00 0.01 -0.04 2.15 2.14 1sq5B1 MET 2142 HB3 0.04 0.05 -0.05 -0.04 2.03 2.03 1sq5B1 MET 2142 HG2 0.08 0.03 0.02 -0.04 2.63 2.72 1sq5B1 MET 2142 HG3 0.13 0.01 0.11 -0.04 2.56 2.77 1sq5B1 MET 2142 HE3 0.03 0.11 0.05 -0.04 2.10 2.25 1sq5B1 LYS 2143 H -0.03 0.13 -0.56 -0.55 8.42 7.41 1sq5B1 LYS 2143 HA 0.05 0.18 0.77 -0.75 4.32 4.57 1sq5B1 LYS 2143 HB2 -0.06 0.05 -0.03 -0.04 1.87 1.79 1sq5B1 LYS 2143 HB3 -0.03 0.02 0.14 -0.04 1.79 1.88 1sq5B1 LYS 2143 HG2 0.02 -0.09 -0.25 -0.04 1.46 1.10 1sq5B1 LYS 2143 HG3 -0.00 0.03 -0.06 -0.04 1.46 1.39 1sq5B1 LYS 2143 HD2 0.07 0.04 -0.01 -0.04 1.69 1.74 1sq5B1 LYS 2143 HD3 0.05 -0.00 -0.06 -0.04 1.68 1.63 1sq5B1 LYS 2143 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1sq5B1 LYS 2143 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 1sq5B1 LYS 2144 H -0.05 0.49 -0.40 -0.55 8.42 7.91 1sq5B1 LYS 2144 HA -0.29 0.24 0.83 -0.75 4.32 4.35 1sq5B1 LYS 2144 HB2 -0.15 0.07 0.06 -0.04 1.87 1.82 1sq5B1 LYS 2144 HB3 -0.28 -0.12 0.16 -0.04 1.79 1.51 1sq5B1 LYS 2144 HG2 -0.28 -0.07 -0.38 -0.04 1.46 0.70 1sq5B1 LYS 2144 HG3 -0.31 0.04 -0.03 -0.04 1.46 1.12 1sq5B1 LYS 2144 HD2 -1.61 -0.09 0.04 -0.04 1.69 -0.01 1sq5B1 LYS 2144 HD3 -1.02 0.15 0.10 -0.04 1.68 0.87 1sq5B1 LYS 2144 HE2 -0.35 0.02 -0.03 -0.04 2.99 2.59 1sq5B1 LYS 2144 HE3 -0.39 -0.01 -0.00 -0.04 2.99 2.55 1sq5B1 LYS 2145 H 0.04 0.14 -0.14 -0.55 8.42 7.91 1sq5B1 LYS 2145 HA -0.07 0.05 0.47 -0.75 4.32 4.01 1sq5B1 LYS 2145 HB2 0.05 0.02 0.08 -0.04 1.87 1.98 1sq5B1 LYS 2145 HB3 -0.08 -0.04 -0.05 -0.04 1.79 1.58 1sq5B1 LYS 2145 HG2 -0.18 0.03 0.02 -0.04 1.46 1.29 1sq5B1 LYS 2145 HG3 -0.07 0.05 0.03 -0.04 1.46 1.43 1sq5B1 LYS 2145 HD2 -0.30 0.03 0.01 -0.04 1.69 1.40 1sq5B1 LYS 2145 HD3 -0.33 -0.07 -0.04 -0.04 1.68 1.20 1sq5B1 LYS 2145 HE2 -0.22 -0.00 -0.04 -0.04 2.99 2.69 1sq5B1 LYS 2145 HE3 -0.23 0.00 0.02 -0.04 2.99 2.74 1sq5B1 GLY 2146 H -0.20 0.18 0.14 -0.55 8.43 8.01 1sq5B1 GLY 2146 HA2 0.10 -0.09 0.28 -0.51 4.01 3.80 1sq5B1 GLY 2146 HA3 0.10 0.15 0.73 -0.51 4.01 4.47 1sq5B1 PHE 2147 H 0.39 0.52 -0.21 -0.55 8.34 8.48 1sq5B1 PHE 2147 HA 0.03 0.14 0.58 -0.75 4.62 4.62 1sq5B1 PHE 2147 HB2 -0.03 0.17 0.13 -0.04 3.15 3.38 1sq5B1 PHE 2147 HB3 -0.05 -0.04 0.08 -0.04 3.06 3.02 1sq5B1 PHE 2147 HD2 -0.05 0.02 -0.17 -0.04 7.28 7.04 1sq5B1 PHE 2147 HE2 -0.07 0.01 -0.06 -0.04 7.38 7.22 1sq5B1 PHE 2147 HZ -0.11 0.03 0.01 -0.04 7.32 7.21 1sq5B1 PRO 2148 HA 0.17 0.01 0.37 -0.51 4.44 4.48 1sq5B1 PRO 2148 HB2 -0.26 0.01 0.19 -0.04 2.28 2.18 1sq5B1 PRO 2148 HB3 -1.47 0.08 0.07 -0.04 2.02 0.65 1sq5B1 PRO 2148 HG2 -0.21 0.14 0.18 -0.04 2.03 2.10 1sq5B1 PRO 2148 HG3 -0.21 -0.01 0.13 -0.04 2.03 1.90 1sq5B1 PRO 2148 HD2 0.08 0.11 0.22 -0.04 3.68 4.04 1sq5B1 PRO 2148 HD3 -0.08 0.12 0.26 -0.04 3.65 3.91 1sq5B1 GLU 2149 H 0.03 0.13 -0.13 -0.55 8.60 8.08 1sq5B1 GLU 2149 HA 0.30 0.12 0.39 -0.75 4.29 4.33 1sq5B1 GLU 2149 HB2 -0.16 0.05 0.08 -0.04 2.09 2.02 1sq5B1 GLU 2149 HB3 -0.54 -0.00 0.09 -0.04 1.99 1.50 1sq5B1 GLU 2149 HG2 -0.03 0.02 -0.13 -0.04 2.34 2.16 1sq5B1 GLU 2149 HG3 -0.13 0.06 -0.03 -0.04 2.34 2.20 1sq5B1 SER 2150 H 0.14 0.44 -0.48 -0.55 8.46 8.01 1sq5B1 SER 2150 HA 0.14 0.13 0.59 -0.75 4.49 4.60 1sq5B1 SER 2150 HB2 -0.09 -0.07 0.08 -0.04 3.95 3.83 1sq5B1 SER 2150 HB3 -0.00 0.13 -0.01 -0.04 3.93 4.00 1sq5B1 TYR 2151 H 0.31 0.53 -0.21 -0.55 8.29 8.36 1sq5B1 TYR 2151 HA -0.14 0.12 0.93 -0.75 4.56 4.71 1sq5B1 TYR 2151 HB2 0.18 0.16 0.04 -0.04 3.06 3.40 1sq5B1 TYR 2151 HB3 -0.01 -0.05 -0.21 -0.04 2.98 2.66 1sq5B1 TYR 2151 HD2 0.07 0.11 -0.27 -0.04 7.15 7.02 1sq5B1 TYR 2151 HE2 0.00 0.15 -0.31 -0.04 6.85 6.65 1sq5B1 ASP 2152 H -0.09 0.79 0.10 -0.55 8.40 8.66 1sq5B1 ASP 2152 HA -0.07 0.13 0.67 -0.75 4.63 4.60 1sq5B1 ASP 2152 HB2 -0.26 0.04 0.04 -0.04 2.71 2.48 1sq5B1 ASP 2152 HB3 0.01 0.16 0.25 -0.04 2.70 3.07 1sq5B1 MET 2153 H -0.05 0.50 -0.33 -0.55 8.47 8.04 1sq5B1 MET 2153 HA -0.24 0.01 0.32 -0.75 4.52 3.86 1sq5B1 MET 2153 HB2 -0.53 0.14 0.05 -0.04 2.15 1.76 1sq5B1 MET 2153 HB3 -0.88 0.02 -0.15 -0.04 2.03 0.98 1sq5B1 MET 2153 HG2 -0.27 0.01 -0.08 -0.04 2.63 2.25 1sq5B1 MET 2153 HG3 -1.71 0.06 -0.08 -0.04 2.56 0.79 1sq5B1 MET 2153 HE3 -0.22 0.02 -0.12 -0.04 2.10 1.73 1sq5B1 HIS 2154 H -0.20 0.19 -0.15 -0.55 8.41 7.71 1sq5B1 HIS 2154 HA -0.13 0.07 0.38 -0.75 4.63 4.20 1sq5B1 HIS 2154 HB2 0.01 -0.01 0.02 -0.04 3.26 3.25 1sq5B1 HIS 2154 HB3 0.00 0.04 -0.01 -0.04 3.20 3.19 1sq5B1 HIS 2154 HD2 0.05 -0.01 -0.00 -0.04 6.97 6.97 1sq5B1 HIS 2154 HE1 0.07 0.14 -0.15 -0.04 7.75 7.77 1sq5B1 ARG 2155 H 0.09 0.21 -0.40 -0.55 8.46 7.81 1sq5B1 ARG 2155 HA 0.13 0.08 0.44 -0.75 4.34 4.23 1sq5B1 ARG 2155 HB2 0.14 -0.04 0.07 -0.04 1.90 2.03 1sq5B1 ARG 2155 HB3 0.26 0.20 0.14 -0.04 1.80 2.36 1sq5B1 ARG 2155 HG2 0.44 -0.00 -0.15 -0.04 1.67 1.92 1sq5B1 ARG 2155 HG3 0.17 -0.01 0.05 -0.04 1.67 1.84 1sq5B1 ARG 2155 HD2 0.06 -0.02 0.01 -0.04 3.22 3.23 1sq5B1 ARG 2155 HD3 0.02 0.04 0.01 -0.04 3.22 3.24 1sq5B1 LEU 2156 H -0.05 0.30 -0.09 -0.55 8.37 7.98 1sq5B1 LEU 2156 HA -0.95 0.06 0.41 -0.75 4.35 3.10 1sq5B1 LEU 2156 HB2 -0.64 -0.01 0.05 -0.04 1.64 0.99 1sq5B1 LEU 2156 HB3 -0.35 0.09 0.11 -0.04 1.64 1.45 1sq5B1 LEU 2156 HG -0.33 0.03 -0.28 -0.04 1.64 1.02 1sq5B1 LEU 2156 HD13 -0.92 -0.01 -0.04 -0.04 0.93 -0.08 1sq5B1 LEU 2156 HD23 -0.33 -0.02 -0.12 -0.04 0.89 0.38 1sq5B1 VAL 2157 H -0.17 0.63 -0.13 -0.55 8.24 8.01 1sq5B1 VAL 2157 HA -0.07 0.00 0.32 -0.75 4.13 3.64 1sq5B1 VAL 2157 HB -0.06 0.08 0.10 -0.04 2.12 2.20 1sq5B1 VAL 2157 HG13 0.10 0.01 -0.21 -0.04 0.97 0.82 1sq5B1 VAL 2157 HG23 -0.26 -0.00 -0.04 -0.04 0.95 0.61 1sq5B1 LYS 2158 H -0.01 0.48 -0.23 -0.55 8.42 8.10 1sq5B1 LYS 2158 HA -0.11 0.02 0.37 -0.75 4.32 3.84 1sq5B1 LYS 2158 HB2 0.02 0.03 0.12 -0.04 1.87 1.99 1sq5B1 LYS 2158 HB3 0.06 0.10 0.12 -0.04 1.79 2.04 1sq5B1 LYS 2158 HG2 0.01 0.00 -0.12 -0.04 1.46 1.30 1sq5B1 LYS 2158 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.41 1sq5B1 LYS 2158 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1sq5B1 LYS 2158 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.66 1sq5B1 LYS 2158 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1sq5B1 LYS 2158 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1sq5B1 PHE 2159 H 0.12 0.40 -0.38 -0.55 8.34 7.92 1sq5B1 PHE 2159 HA 0.00 0.03 0.41 -0.75 4.62 4.30 1sq5B1 PHE 2159 HB2 0.18 0.05 0.12 -0.04 3.15 3.47 1sq5B1 PHE 2159 HB3 -0.15 0.13 0.18 -0.04 3.06 3.18 1sq5B1 PHE 2159 HD2 0.03 0.06 -0.13 -0.04 7.28 7.20 1sq5B1 PHE 2159 HE2 0.06 -0.02 -0.32 -0.04 7.38 7.06 1sq5B1 PHE 2159 HZ 0.07 -0.01 -0.16 -0.04 7.32 7.18 1sq5B1 VAL 2160 H -0.02 0.40 -0.06 -0.55 8.24 8.01 1sq5B1 VAL 2160 HA -0.28 0.05 0.42 -0.75 4.13 3.57 1sq5B1 VAL 2160 HB 0.01 0.12 -0.00 -0.04 2.12 2.20 1sq5B1 VAL 2160 HG13 0.09 -0.02 -0.06 -0.04 0.97 0.94 1sq5B1 VAL 2160 HG23 -0.05 0.04 0.03 -0.04 0.95 0.93 1sq5B1 SER 2161 H -0.43 0.47 -0.30 -0.55 8.46 7.65 1sq5B1 SER 2161 HA -1.41 0.07 0.35 -0.75 4.49 2.75 1sq5B1 SER 2161 HB2 -0.87 0.04 -0.00 -0.04 3.95 3.09 1sq5B1 SER 2161 HB3 -0.35 0.00 0.11 -0.04 3.93 3.65 1sq5B1 ASP 2162 H -0.25 0.72 -0.13 -0.55 8.40 8.19 1sq5B1 ASP 2162 HA -0.13 -0.01 0.37 -0.75 4.63 4.10 1sq5B1 ASP 2162 HB2 -0.18 0.14 0.17 -0.04 2.71 2.79 1sq5B1 ASP 2162 HB3 -0.11 -0.07 -0.02 -0.04 2.70 2.46 1sq5B1 LEU 2163 H -0.32 0.43 -0.22 -0.55 8.37 7.72 1sq5B1 LEU 2163 HA -0.16 0.09 0.40 -0.75 4.35 3.92 1sq5B1 LEU 2163 HB2 -0.26 0.10 0.14 -0.04 1.64 1.58 1sq5B1 LEU 2163 HB3 -0.15 0.02 -0.04 -0.04 1.64 1.43 1sq5B1 LEU 2163 HG -0.66 0.06 0.01 -0.04 1.64 1.01 1sq5B1 LEU 2163 HD13 -0.47 -0.04 -0.13 -0.04 0.93 0.24 1sq5B1 LEU 2163 HD23 -0.17 0.00 -0.06 -0.04 0.89 0.62 1sq5B1 LYS 2164 H -0.17 0.54 -0.24 -0.55 8.42 8.00 1sq5B1 LYS 2164 HA -0.01 0.10 0.52 -0.75 4.32 4.17 1sq5B1 LYS 2164 HB2 -0.00 0.20 0.18 -0.04 1.87 2.21 1sq5B1 LYS 2164 HB3 0.15 -0.05 0.07 -0.04 1.79 1.92 1sq5B1 LYS 2164 HG2 0.21 -0.05 0.06 -0.04 1.46 1.63 1sq5B1 LYS 2164 HG3 0.07 -0.03 0.09 -0.04 1.46 1.55 1sq5B1 LYS 2164 HD2 0.00 0.03 -0.08 -0.04 1.69 1.60 1sq5B1 LYS 2164 HD3 0.04 0.05 0.04 -0.04 1.68 1.77 1sq5B1 LYS 2164 HE2 -0.03 -0.11 0.02 -0.04 2.99 2.83 1sq5B1 LYS 2164 HE3 0.02 -0.07 -0.12 -0.04 2.99 2.78 1sq5B1 SER 2165 H -0.09 0.27 -0.78 -0.55 8.46 7.32 1sq5B1 SER 2165 HA -0.01 0.11 0.77 -0.75 4.49 4.61 1sq5B1 SER 2165 HB2 -0.07 0.07 0.14 -0.04 3.95 4.04 1sq5B1 SER 2165 HB3 -0.03 -0.11 0.08 -0.04 3.93 3.82 1sq5B1 GLY 2166 H -0.04 0.38 -0.20 -0.55 8.43 8.02 1sq5B1 GLY 2166 HA2 -0.02 0.11 0.19 -0.51 4.01 3.78 1sq5B1 GLY 2166 HA3 -0.01 0.06 0.57 -0.51 4.01 4.12 1sq5B1 VAL 2167 H -0.05 0.36 -0.08 -0.55 8.24 7.92 1sq5B1 VAL 2167 HA -0.02 0.02 0.37 -0.75 4.13 3.74 1sq5B1 VAL 2167 HB -0.07 -0.01 -0.11 -0.04 2.12 1.88 1sq5B1 VAL 2167 HG13 -0.02 -0.04 -0.16 -0.04 0.97 0.70 1sq5B1 VAL 2167 HG23 -0.05 0.01 0.01 -0.04 0.95 0.88 1sq5B1 PRO 2168 HA -0.01 0.08 0.45 -0.51 4.44 4.46 1sq5B1 PRO 2168 HB2 0.00 -0.02 0.04 -0.04 2.28 2.26 1sq5B1 PRO 2168 HB3 0.00 0.03 0.16 -0.04 2.02 2.17 1sq5B1 PRO 2168 HG2 -0.00 -0.10 0.15 -0.04 2.03 2.04 1sq5B1 PRO 2168 HG3 -0.00 0.01 0.11 -0.04 2.03 2.11 1sq5B1 PRO 2168 HD2 -0.01 0.03 0.23 -0.04 3.68 3.89 1sq5B1 PRO 2168 HD3 -0.01 0.21 0.27 -0.04 3.65 4.08 1sq5B1 ASN 2169 H -0.00 0.12 -0.04 -0.55 8.53 8.06 1sq5B1 ASN 2169 HA 0.01 0.42 1.13 -0.75 4.76 5.57 1sq5B1 ASN 2169 HB2 0.01 -0.06 0.06 -0.04 2.88 2.85 1sq5B1 ASN 2169 HB3 0.02 -0.01 -0.10 -0.04 2.79 2.67 1sq5B1 ASN 2169 HD21 0.01 0.00 -0.07 -0.04 7.03 6.93 1sq5B1 ASN 2169 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.67 1sq5B1 VAL 2170 H 0.03 0.66 0.28 -0.55 8.24 8.66 1sq5B1 VAL 2170 HA 0.04 0.13 0.94 -0.75 4.13 4.49 1sq5B1 VAL 2170 HB -0.10 -0.04 0.02 -0.04 2.12 1.97 1sq5B1 VAL 2170 HG13 -0.08 0.04 -0.01 -0.04 0.97 0.88 1sq5B1 VAL 2170 HG23 -0.13 0.03 -0.30 -0.04 0.95 0.51 1sq5B1 THR 2171 H 0.14 0.17 0.14 -0.55 8.28 8.19 1sq5B1 THR 2171 HA 0.13 0.28 1.05 -0.75 4.39 5.09 1sq5B1 THR 2171 HB 0.07 -0.02 0.02 -0.04 4.32 4.34 1sq5B1 THR 2171 HG23 0.01 -0.00 -0.33 -0.04 1.22 0.85 1sq5B1 ALA 2172 H 0.02 0.74 0.30 -0.55 8.40 8.91 1sq5B1 ALA 2172 HA -0.23 0.19 0.90 -0.75 4.34 4.44 1sq5B1 ALA 2172 HB3 -0.45 0.00 0.01 -0.04 1.41 0.93 1sq5B1 PRO 2173 HA -0.17 0.02 0.52 -0.51 4.44 4.30 1sq5B1 PRO 2173 HB2 -0.25 0.17 0.06 -0.04 2.28 2.22 1sq5B1 PRO 2173 HB3 -0.24 -0.01 0.09 -0.04 2.02 1.82 1sq5B1 PRO 2173 HG2 -1.00 -0.16 -0.46 -0.04 2.03 0.37 1sq5B1 PRO 2173 HG3 -0.74 0.03 -0.04 -0.04 2.03 1.24 1sq5B1 PRO 2173 HD2 -1.52 0.06 0.15 -0.04 3.68 2.33 1sq5B1 PRO 2173 HD3 -0.49 0.16 0.10 -0.04 3.65 3.37 1sq5B1 VAL 2174 H -0.10 0.23 0.18 -0.55 8.24 8.00 1sq5B1 VAL 2174 HA -0.05 0.11 1.04 -0.75 4.13 4.48 1sq5B1 VAL 2174 HB -0.04 0.09 0.14 -0.04 2.12 2.27 1sq5B1 VAL 2174 HG13 -0.00 -0.03 -0.06 -0.04 0.97 0.83 1sq5B1 VAL 2174 HG23 -0.04 -0.01 -0.01 -0.04 0.95 0.86 1sq5B1 TYR 2175 H 0.09 0.13 0.14 -0.55 8.29 8.10 1sq5B1 TYR 2175 HA -0.11 0.16 0.78 -0.75 4.56 4.64 1sq5B1 TYR 2175 HB2 -0.11 0.14 -0.61 -0.04 3.06 2.44 1sq5B1 TYR 2175 HB3 -0.10 -0.12 -0.19 -0.04 2.98 2.53 1sq5B1 TYR 2175 HD2 -0.36 -0.02 -0.34 -0.04 7.15 6.39 1sq5B1 TYR 2175 HE2 -0.54 0.00 -0.22 -0.04 6.85 6.05 1sq5B1 SER 2176 H -0.83 0.58 0.15 -0.55 8.46 7.81 1sq5B1 SER 2176 HA -0.13 0.20 0.99 -0.75 4.49 4.80 1sq5B1 SER 2176 HB2 -0.13 0.15 -0.02 -0.04 3.95 3.91 1sq5B1 SER 2176 HB3 -0.24 0.14 0.19 -0.04 3.93 3.98 1sq5B1 HIS 2177 H 0.06 0.27 0.11 -0.55 8.41 8.31 1sq5B1 HIS 2177 HA 0.00 0.10 0.46 -0.75 4.63 4.44 1sq5B1 HIS 2177 HB2 -0.07 0.03 0.09 -0.04 3.26 3.27 1sq5B1 HIS 2177 HB3 -0.10 0.07 0.07 -0.04 3.20 3.19 1sq5B1 HIS 2177 HD2 0.33 0.05 -0.00 -0.04 6.97 7.30 1sq5B1 HIS 2177 HE1 0.20 -0.04 -0.03 -0.04 7.75 7.84 1sq5B1 LEU 2178 H -0.03 0.02 -0.31 -0.55 8.37 7.51 1sq5B1 LEU 2178 HA 0.04 0.11 0.47 -0.75 4.35 4.22 1sq5B1 ILE 2179 H -0.09 0.06 -0.08 -0.55 8.25 7.59 1sq5B1 ILE 2179 HA 0.05 0.22 0.79 -0.75 4.18 4.49 1sq5B1 ILE 2179 HB -0.03 0.05 0.11 -0.04 1.89 1.98 1sq5B1 ILE 2179 HG12 -0.17 -0.12 0.07 -0.04 1.49 1.23 1sq5B1 ILE 2179 HG13 -0.20 -0.05 -0.32 -0.04 1.21 0.61 1sq5B1 ILE 2179 HG23 -0.03 0.01 -0.01 -0.04 0.93 0.86 1sq5B1 ILE 2179 HD13 -0.10 0.02 -0.14 -0.04 0.88 0.63 1sq5B1 TYR 2180 H -0.11 0.05 -0.44 -0.55 8.29 7.23 1sq5B1 TYR 2180 HA -0.34 -0.06 0.30 -0.75 4.56 3.71 1sq5B1 TYR 2180 HB2 -0.76 0.01 -0.16 -0.04 3.06 2.11 1sq5B1 TYR 2180 HB3 -0.67 0.21 -0.04 -0.04 2.98 2.44 1sq5B1 TYR 2180 HD2 -0.29 0.01 0.08 -0.04 7.15 6.91 1sq5B1 TYR 2180 HE2 0.03 -0.01 0.03 -0.04 6.85 6.85 1sq5B1 ASP 2181 H -0.66 0.29 -0.00 -0.55 8.40 7.47 1sq5B1 ASP 2181 HA -0.14 0.05 0.43 -0.75 4.63 4.22 1sq5B1 ASP 2181 HB2 -0.11 0.28 -0.20 -0.04 2.71 2.64 1sq5B1 ASP 2181 HB3 -0.13 0.01 -0.19 -0.04 2.70 2.36 1sq5B1 VAL 2182 H -0.00 0.06 0.13 -0.55 8.24 7.88 1sq5B1 VAL 2182 HA 0.02 0.05 0.57 -0.75 4.13 4.02 1sq5B1 VAL 2182 HB -0.01 -0.15 0.09 -0.04 2.12 2.02 1sq5B1 VAL 2182 HG13 -0.04 0.04 -0.18 -0.04 0.97 0.75 1sq5B1 VAL 2182 HG23 0.06 0.05 -0.16 -0.04 0.95 0.87 1sq5B1 ILE 2183 H -0.07 0.65 0.38 -0.55 8.25 8.66 1sq5B1 ILE 2183 HA -0.07 0.08 0.51 -0.75 4.18 3.95 1sq5B1 ILE 2183 HB -0.05 0.03 0.15 -0.04 1.89 1.98 1sq5B1 ILE 2183 HG12 -0.09 -0.01 -0.03 -0.04 1.49 1.32 1sq5B1 ILE 2183 HG13 -0.11 -0.01 -0.04 -0.04 1.21 1.01 1sq5B1 ILE 2183 HG23 -0.04 -0.03 -0.18 -0.04 0.93 0.64 1sq5B1 ILE 2183 HD13 -0.05 -0.01 -0.09 -0.04 0.88 0.69 1sq5B1 PRO 2184 HA -0.03 0.06 0.37 -0.51 4.44 4.33 1sq5B1 PRO 2184 HB2 -0.02 0.05 0.02 -0.04 2.28 2.29 1sq5B1 PRO 2184 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 1sq5B1 PRO 2184 HG2 -0.02 -0.07 0.08 -0.04 2.03 1.98 1sq5B1 PRO 2184 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 1sq5B1 PRO 2184 HD2 -0.04 0.04 0.24 -0.04 3.68 3.88 1sq5B1 PRO 2184 HD3 -0.04 0.22 0.27 -0.04 3.65 4.07 1sq5B1 ASP 2185 H -0.02 0.12 -0.16 -0.55 8.40 7.79 1sq5B1 ASP 2185 HA -0.02 0.22 0.96 -0.75 4.63 5.03 1sq5B1 GLY 2186 H -0.03 0.35 -0.27 -0.55 8.43 7.93 1sq5B1 GLY 2186 HA2 -0.02 0.22 0.73 -0.51 4.01 4.43 1sq5B1 GLY 2186 HA3 -0.03 -0.05 0.28 -0.51 4.01 3.70 1sq5B1 ASP 2187 H -0.03 0.09 -0.04 -0.55 8.40 7.88 1sq5B1 ASP 2187 HA -0.06 0.08 0.58 -0.75 4.63 4.47 1sq5B1 ASP 2187 HB2 -0.02 -0.03 0.04 -0.04 2.71 2.66 1sq5B1 ASP 2187 HB3 -0.03 0.04 -0.17 -0.04 2.70 2.50 1sq5B1 LYS 2188 H -0.04 0.51 0.32 -0.55 8.42 8.64 1sq5B1 LYS 2188 HA 0.01 0.08 0.70 -0.75 4.32 4.36 1sq5B1 LYS 2188 HB2 -0.00 0.00 0.10 -0.04 1.87 1.93 1sq5B1 LYS 2188 HB3 -0.01 0.01 0.17 -0.04 1.79 1.92 1sq5B1 LYS 2188 HG2 0.05 0.02 -0.36 -0.04 1.46 1.14 1sq5B1 LYS 2188 HG3 0.03 0.01 0.00 -0.04 1.46 1.46 1sq5B1 LYS 2188 HD2 0.03 -0.04 0.04 -0.04 1.69 1.68 1sq5B1 LYS 2188 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 1sq5B1 LYS 2188 HE2 0.07 -0.00 -0.07 -0.04 2.99 2.94 1sq5B1 LYS 2188 HE3 0.04 0.00 0.01 -0.04 2.99 3.01 1sq5B1 THR 2189 H 0.03 0.16 0.16 -0.55 8.28 8.09 1sq5B1 THR 2189 HA 0.08 0.20 0.90 -0.75 4.39 4.81 1sq5B1 THR 2189 HB 0.03 -0.03 0.09 -0.04 4.32 4.38 1sq5B1 THR 2189 HG23 0.04 -0.00 -0.33 -0.04 1.22 0.89 1sq5B1 VAL 2190 H 0.13 0.98 0.39 -0.55 8.24 9.19 1sq5B1 VAL 2190 HA 0.08 0.06 0.73 -0.75 4.13 4.26 1sq5B1 VAL 2190 HB 0.14 0.02 0.16 -0.04 2.12 2.41 1sq5B1 VAL 2190 HG13 0.08 -0.00 -0.19 -0.04 0.97 0.81 1sq5B1 VAL 2190 HG23 0.28 -0.01 -0.11 -0.04 0.95 1.07 1sq5B1 VAL 2191 H 0.05 0.17 0.12 -0.55 8.24 8.03 1sq5B1 VAL 2191 HA 0.02 0.33 1.19 -0.75 4.13 4.92 1sq5B1 VAL 2191 HB 0.02 0.03 -0.02 -0.04 2.12 2.11 1sq5B1 VAL 2191 HG13 0.03 -0.00 -0.21 -0.04 0.97 0.75 1sq5B1 VAL 2191 HG23 0.03 -0.00 0.06 -0.04 0.95 1.00 1sq5B1 GLN 2192 H 0.01 0.56 0.25 -0.55 8.47 8.74 1sq5B1 GLN 2192 HA 0.01 0.15 0.35 -0.75 4.36 4.11 1sq5B1 GLN 2192 HB2 0.02 -0.03 -0.06 -0.04 2.15 2.04 1sq5B1 GLN 2192 HB3 0.02 0.02 0.14 -0.04 2.02 2.15 1sq5B1 GLN 2192 HG2 0.01 0.10 0.11 -0.04 2.40 2.58 1sq5B1 GLN 2192 HG3 0.01 -0.04 0.04 -0.04 2.39 2.36 1sq5B1 GLN 2192 HE21 0.01 -0.07 0.03 -0.04 6.97 6.90 1sq5B1 GLN 2192 HE22 0.01 0.07 0.05 -0.04 7.69 7.78 1sq5B1 PRO 2193 HA 0.04 0.06 0.60 -0.51 4.44 4.63 1sq5B1 PRO 2193 HB2 0.05 0.14 -0.13 -0.04 2.28 2.30 1sq5B1 PRO 2193 HB3 0.05 -0.07 -0.06 -0.04 2.02 1.90 1sq5B1 PRO 2193 HG2 0.03 0.05 -0.19 -0.04 2.03 1.87 1sq5B1 PRO 2193 HG3 0.05 -0.06 -0.14 -0.04 2.03 1.83 1sq5B1 PRO 2193 HD2 0.00 0.14 -0.06 -0.04 3.68 3.72 1sq5B1 PRO 2193 HD3 0.03 -0.03 -0.47 -0.04 3.65 3.14 1sq5B1 ASP 2194 H 0.05 0.32 0.38 -0.55 8.40 8.60 1sq5B1 ASP 2194 HA 0.06 0.13 0.58 -0.75 4.63 4.64 1sq5B1 ASP 2194 HB2 0.08 -0.01 0.16 -0.04 2.71 2.91 1sq5B1 ASP 2194 HB3 0.09 0.00 0.09 -0.04 2.70 2.85 1sq5B1 ILE 2195 H 0.04 0.49 0.27 -0.55 8.25 8.50 1sq5B1 ILE 2195 HA 0.08 0.36 0.96 -0.75 4.18 4.83 1sq5B1 ILE 2195 HB -0.02 -0.06 0.07 -0.04 1.89 1.83 1sq5B1 ILE 2195 HG12 -0.11 0.06 -0.03 -0.04 1.49 1.37 1sq5B1 ILE 2195 HG13 -0.12 -0.08 -0.52 -0.04 1.21 0.44 1sq5B1 ILE 2195 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.71 1sq5B1 ILE 2195 HD13 -0.68 -0.01 -0.10 -0.04 0.88 0.05 1sq5B1 LEU 2196 H 0.07 0.70 0.30 -0.55 8.37 8.90 1sq5B1 LEU 2196 HA 0.07 0.15 1.02 -0.75 4.35 4.84 1sq5B1 LEU 2196 HB2 0.05 0.05 -0.16 -0.04 1.64 1.54 1sq5B1 LEU 2196 HB3 0.05 0.00 0.01 -0.04 1.64 1.66 1sq5B1 LEU 2196 HG 0.13 0.06 -0.24 -0.04 1.64 1.54 1sq5B1 LEU 2196 HD13 0.17 -0.01 -0.16 -0.04 0.93 0.90 1sq5B1 LEU 2196 HD23 0.15 -0.02 -0.27 -0.04 0.89 0.71 1sq5B1 ILE 2197 H 0.08 0.92 0.33 -0.55 8.25 9.03 1sq5B1 ILE 2197 HA 0.07 0.31 1.03 -0.75 4.18 4.83 1sq5B1 ILE 2197 HB 0.06 -0.03 0.19 -0.04 1.89 2.07 1sq5B1 ILE 2197 HG12 0.06 0.01 -0.10 -0.04 1.49 1.42 1sq5B1 ILE 2197 HG13 0.05 0.02 -0.20 -0.04 1.21 1.05 1sq5B1 ILE 2197 HG23 0.06 -0.03 -0.17 -0.04 0.93 0.75 1sq5B1 ILE 2197 HD13 0.04 -0.00 -0.17 -0.04 0.88 0.72 1sq5B1 LEU 2198 H 0.07 0.86 0.37 -0.55 8.37 9.12 1sq5B1 LEU 2198 HA 0.08 0.27 0.96 -0.75 4.35 4.91 1sq5B1 LEU 2198 HB2 0.09 0.06 -0.09 -0.04 1.64 1.67 1sq5B1 LEU 2198 HB3 0.05 -0.04 0.11 -0.04 1.64 1.72 1sq5B1 LEU 2198 HG 0.00 -0.13 -0.30 -0.04 1.64 1.18 1sq5B1 LEU 2198 HD13 0.03 0.05 -0.16 -0.04 0.93 0.81 1sq5B1 LEU 2198 HD23 0.00 0.00 -0.13 -0.04 0.89 0.73 1sq5B1 GLU 2199 H 0.06 0.73 0.36 -0.55 8.60 9.20 1sq5B1 GLU 2199 HA 0.04 0.20 1.10 -0.75 4.29 4.88 1sq5B1 GLU 2199 HB2 0.05 0.07 -0.08 -0.04 2.09 2.09 1sq5B1 GLU 2199 HB3 0.06 -0.00 0.08 -0.04 1.99 2.08 1sq5B1 GLU 2199 HG2 0.05 0.09 -0.08 -0.04 2.34 2.36 1sq5B1 GLU 2199 HG3 0.04 0.04 -0.37 -0.04 2.34 2.02 1sq5B1 GLY 2200 H 0.02 0.85 0.39 -0.55 8.43 9.14 1sq5B1 GLY 2200 HA2 0.06 -0.03 0.50 -0.51 4.01 4.02 1sq5B1 GLY 2200 HA3 0.01 0.02 0.42 -0.51 4.01 3.94 1sq5B1 LEU 2201 H 0.06 0.14 0.16 -0.55 8.37 8.19 1sq5B1 LEU 2201 HA 0.01 0.07 0.55 -0.75 4.35 4.22 1sq5B1 LEU 2201 HB2 0.03 0.04 0.11 -0.04 1.64 1.78 1sq5B1 LEU 2201 HB3 0.07 -0.03 0.13 -0.04 1.64 1.78 1sq5B1 LEU 2201 HG 0.11 -0.17 0.08 -0.04 1.64 1.62 1sq5B1 LEU 2201 HD13 0.04 0.09 -0.29 -0.04 0.93 0.73 1sq5B1 LEU 2201 HD23 0.13 -0.02 0.04 -0.04 0.89 1.00 1sq5B1 ASN 2202 H -0.09 -0.02 -0.39 -0.55 8.53 7.49 1sq5B1 ASN 2202 HA -0.04 0.29 0.90 -0.75 4.76 5.16 1sq5B1 ASN 2202 HB2 -0.14 0.04 0.09 -0.04 2.88 2.83 1sq5B1 ASN 2202 HB3 -0.20 0.09 -0.09 -0.04 2.79 2.56 1sq5B1 ASN 2202 HD21 -0.88 0.00 -0.14 -0.04 7.03 5.97 1sq5B1 ASN 2202 HD22 -0.59 0.05 -0.11 -0.04 7.74 7.05 1sq5B1 VAL 2203 H -0.03 0.34 -0.25 -0.55 8.24 7.75 1sq5B1 VAL 2203 HA -0.06 0.08 0.26 -0.75 4.13 3.66 1sq5B1 VAL 2203 HB 0.00 0.06 -0.02 -0.04 2.12 2.12 1sq5B1 VAL 2203 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.77 1sq5B1 VAL 2203 HG23 0.02 0.04 -0.24 -0.04 0.95 0.73 1sq5B1 LEU 2204 H 0.02 0.04 -0.47 -0.55 8.37 7.41 1sq5B1 LEU 2204 HA 0.02 0.20 0.80 -0.75 4.35 4.61 1sq5B1 LEU 2204 HB2 0.07 -0.04 -0.07 -0.04 1.64 1.56 1sq5B1 LEU 2204 HB3 0.02 0.09 0.04 -0.04 1.64 1.75 1sq5B1 LEU 2204 HG 0.07 -0.14 -0.30 -0.04 1.64 1.23 1sq5B1 LEU 2204 HD13 0.15 0.03 -0.22 -0.04 0.93 0.85 1sq5B1 LEU 2204 HD23 0.02 0.02 -0.21 -0.04 0.89 0.68 1sq5B1 GLN 2205 H -0.00 0.23 -0.21 -0.55 8.47 7.94 1sq5B1 GLN 2205 HA -0.04 0.10 0.47 -0.75 4.36 4.13 1sq5B1 GLN 2205 HB2 0.07 0.12 0.11 -0.04 2.15 2.40 1sq5B1 GLN 2205 HB3 0.14 -0.03 0.12 -0.04 2.02 2.20 1sq5B1 GLN 2205 HG2 -0.02 0.13 0.09 -0.04 2.40 2.56 1sq5B1 GLN 2205 HG3 -0.00 -0.12 0.07 -0.04 2.39 2.30 1sq5B1 GLN 2205 HE21 -0.06 -0.04 -0.10 -0.04 6.97 6.74 1sq5B1 GLN 2205 HE22 -0.04 0.21 -0.19 -0.04 7.69 7.64 1sq5B1 SER 2206 H -0.09 0.12 0.14 -0.55 8.46 8.09 1sq5B1 SER 2206 HA -0.24 0.15 0.64 -0.75 4.49 4.28 1sq5B1 SER 2206 HB2 -2.41 -0.13 0.16 -0.04 3.95 1.53 1sq5B1 SER 2206 HB3 -0.87 0.19 -0.17 -0.04 3.93 3.03 1sq5B1 GLY 2207 H -1.06 0.23 0.10 -0.55 8.43 7.15 1sq5B1 GLY 2207 HA2 -0.69 -0.00 0.42 -0.51 4.01 3.23 1sq5B1 GLY 2207 HA3 -0.33 0.25 0.38 -0.51 4.01 3.80 1sq5B1 MET 2208 H -0.26 0.09 -0.20 -0.55 8.47 7.55 1sq5B1 MET 2208 HA -0.07 0.11 0.33 -0.75 4.52 4.14 1sq5B1 MET 2208 HB2 -0.06 0.06 0.06 -0.04 2.15 2.16 1sq5B1 MET 2208 HB3 -0.10 0.00 0.07 -0.04 2.03 1.96 1sq5B1 MET 2208 HG2 -0.18 -0.16 -0.06 -0.04 2.63 2.18 1sq5B1 MET 2208 HG3 -0.09 0.08 -0.25 -0.04 2.56 2.25 1sq5B1 MET 2208 HE3 -0.05 0.01 -0.03 -0.04 2.10 1.99 1sq5B1 ASP 2209 H -0.03 0.30 -0.49 -0.55 8.40 7.64 1sq5B1 ASP 2209 HA -0.10 0.15 0.62 -0.75 4.63 4.55 1sq5B1 ASP 2209 HB2 0.15 0.13 0.09 -0.04 2.71 3.04 1sq5B1 ASP 2209 HB3 -0.23 -0.03 0.16 -0.04 2.70 2.56 1sq5B1 TYR 2210 H 0.10 0.52 -0.40 -0.55 8.29 7.96 1sq5B1 TYR 2210 HA 0.02 0.13 0.82 -0.75 4.56 4.77 1sq5B1 TYR 2210 HB2 -0.07 -0.01 0.05 -0.04 3.06 2.99 1sq5B1 TYR 2210 HB3 -0.32 0.02 0.00 -0.04 2.98 2.64 1sq5B1 TYR 2210 HD2 0.04 0.11 -0.13 -0.04 7.15 7.13 1sq5B1 TYR 2210 HE2 0.08 0.12 -0.01 -0.04 6.85 6.99 1sq5B1 PRO 2211 HA 0.01 0.09 0.38 -0.51 4.44 4.40 1sq5B1 PRO 2211 HB2 0.05 0.02 -0.01 -0.04 2.28 2.30 1sq5B1 PRO 2211 HB3 0.02 0.06 0.09 -0.04 2.02 2.14 1sq5B1 PRO 2211 HG2 0.16 -0.03 -0.01 -0.04 2.03 2.11 1sq5B1 PRO 2211 HG3 0.05 0.06 0.02 -0.04 2.03 2.11 1sq5B1 PRO 2211 HD2 0.12 0.16 -0.17 -0.04 3.68 3.74 1sq5B1 PRO 2211 HD3 0.01 0.33 -0.24 -0.04 3.65 3.70 1sq5B1 HIS 2212 H 0.19 0.07 -0.39 -0.55 8.41 7.73 1sq5B1 HIS 2212 HA 0.05 0.10 0.46 -0.75 4.63 4.48 1sq5B1 HIS 2212 HB2 0.06 0.02 0.04 -0.04 3.26 3.34 1sq5B1 HIS 2212 HB3 0.03 -0.02 0.04 -0.04 3.20 3.22 1sq5B1 HIS 2212 HD2 0.12 0.02 -0.12 -0.04 6.97 6.95 1sq5B1 HIS 2212 HE1 -0.15 0.06 -0.01 -0.04 7.75 7.60 1sq5B1 ASP 2213 H -0.34 0.32 -0.51 -0.55 8.40 7.33 1sq5B1 ASP 2213 HA 0.06 0.11 0.51 -0.75 4.63 4.55 1sq5B1 ASP 2213 HB2 0.10 0.07 -0.25 -0.04 2.71 2.59 1sq5B1 ASP 2213 HB3 -0.08 -0.08 0.06 -0.04 2.70 2.56 1sq5B1 PRO 2214 HA -0.05 0.02 0.55 -0.51 4.44 4.45 1sq5B1 PRO 2214 HB2 -0.20 -0.03 -0.10 -0.04 2.28 1.91 1sq5B1 PRO 2214 HB3 -0.06 0.06 0.03 -0.04 2.02 2.01 1sq5B1 PRO 2214 HG2 0.08 -0.03 0.04 -0.04 2.03 2.08 1sq5B1 PRO 2214 HG3 0.05 0.03 0.02 -0.04 2.03 2.09 1sq5B1 PRO 2214 HD2 0.06 0.08 0.02 -0.04 3.68 3.80 1sq5B1 PRO 2214 HD3 0.01 0.29 -0.09 -0.04 3.65 3.82 1sq5B1 HIS 2215 H -0.33 0.14 0.22 -0.55 8.41 7.90 1sq5B1 HIS 2215 HA 0.06 0.19 0.82 -0.75 4.63 4.94 1sq5B1 HIS 2215 HB2 0.07 0.01 0.06 -0.04 3.26 3.36 1sq5B1 HIS 2215 HB3 -0.07 0.05 -0.03 -0.04 3.20 3.11 1sq5B1 HIS 2215 HD2 0.23 0.25 -0.29 -0.04 6.97 7.12 1sq5B1 HIS 2215 HE1 -0.67 0.08 -0.27 -0.04 7.75 6.85 1sq5B1 HIS 2216 H 0.18 0.17 0.11 -0.55 8.41 8.32 1sq5B1 HIS 2216 HA 0.09 0.18 0.92 -0.75 4.63 5.06 1sq5B1 HIS 2216 HB2 0.01 0.03 0.02 -0.04 3.26 3.28 1sq5B1 HIS 2216 HB3 -0.03 0.03 0.10 -0.04 3.20 3.26 1sq5B1 HIS 2216 HD2 0.07 0.03 -0.07 -0.04 6.97 6.95 1sq5B1 HIS 2216 HE1 0.03 0.01 -0.10 -0.04 7.75 7.64 1sq5B1 VAL 2217 H 0.13 0.16 -0.01 -0.55 8.24 7.97 1sq5B1 VAL 2217 HA -0.45 0.18 0.80 -0.75 4.13 3.90 1sq5B1 VAL 2217 HB 0.16 -0.03 0.04 -0.04 2.12 2.25 1sq5B1 VAL 2217 HG13 -0.13 0.05 -0.06 -0.04 0.97 0.79 1sq5B1 VAL 2217 HG23 0.01 0.00 -0.14 -0.04 0.95 0.79 1sq5B1 PHE 2218 H -0.63 0.17 0.04 -0.55 8.34 7.38 1sq5B1 PHE 2218 HA 0.20 0.18 0.70 -0.75 4.62 4.94 1sq5B1 PHE 2218 HB2 -0.01 -0.03 -0.00 -0.04 3.15 3.07 1sq5B1 PHE 2218 HB3 0.06 0.14 0.15 -0.04 3.06 3.37 1sq5B1 PHE 2218 HD2 -0.02 0.08 -0.25 -0.04 7.28 7.04 1sq5B1 PHE 2218 HE2 -0.13 0.15 -0.02 -0.04 7.38 7.34 1sq5B1 PHE 2218 HZ -0.05 0.06 0.00 -0.04 7.32 7.29 1sq5B1 VAL 2219 H 0.19 0.21 0.10 -0.55 8.24 8.19 1sq5B1 VAL 2219 HA 0.19 0.10 0.34 -0.75 4.13 4.00 1sq5B1 VAL 2219 HB 0.04 0.13 0.10 -0.04 2.12 2.34 1sq5B1 VAL 2219 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 1sq5B1 VAL 2219 HG23 -0.08 -0.01 -0.08 -0.04 0.95 0.73 1sq5B1 SER 2220 H 0.12 0.13 -0.15 -0.55 8.46 8.02 1sq5B1 SER 2220 HA 0.03 0.07 0.31 -0.75 4.49 4.14 1sq5B1 SER 2220 HB2 0.02 0.08 0.04 -0.04 3.95 4.05 1sq5B1 SER 2220 HB3 0.05 0.07 0.09 -0.04 3.93 4.10 1sq5B1 ASP 2221 H -0.04 0.16 -0.63 -0.55 8.40 7.34 1sq5B1 ASP 2221 HA -0.21 0.10 0.44 -0.75 4.63 4.19 1sq5B1 ASP 2221 HB2 -0.58 0.22 0.03 -0.04 2.71 2.34 1sq5B1 ASP 2221 HB3 -0.64 0.02 0.08 -0.04 2.70 2.13 1sq5B1 PHE 2222 H -0.00 0.52 -0.46 -0.55 8.34 7.84 1sq5B1 PHE 2222 HA -0.04 0.20 0.78 -0.75 4.62 4.81 1sq5B1 PHE 2222 HB2 -0.03 -0.02 -0.05 -0.04 3.15 3.01 1sq5B1 PHE 2222 HB3 -0.05 0.05 0.01 -0.04 3.06 3.04 1sq5B1 PHE 2222 HD2 -0.03 0.04 -0.10 -0.04 7.28 7.16 1sq5B1 PHE 2222 HE2 -0.03 -0.03 -0.16 -0.04 7.38 7.13 1sq5B1 PHE 2222 HZ -0.03 -0.06 -0.10 -0.04 7.32 7.08 1sq5B1 VAL 2223 H -0.01 0.44 -0.21 -0.55 8.24 7.90 1sq5B1 VAL 2223 HA -0.02 0.12 0.91 -0.75 4.13 4.39 1sq5B1 VAL 2223 HB 0.00 0.03 0.05 -0.04 2.12 2.15 1sq5B1 VAL 2223 HG13 -0.00 -0.05 -0.27 -0.04 0.97 0.61 1sq5B1 VAL 2223 HG23 0.04 0.03 -0.26 -0.04 0.95 0.72 1sq5B1 ASP 2224 H -0.20 0.33 0.30 -0.55 8.40 8.28 1sq5B1 ASP 2224 HA -0.10 0.15 0.65 -0.75 4.63 4.58 1sq5B1 ASP 2224 HB2 -1.15 0.03 0.19 -0.04 2.71 1.74 1sq5B1 ASP 2224 HB3 -0.48 -0.02 0.04 -0.04 2.70 2.21 1sq5B1 PHE 2225 H -0.01 0.42 0.28 -0.55 8.34 8.48 1sq5B1 PHE 2225 HA -0.03 0.18 0.89 -0.75 4.62 4.91 1sq5B1 PHE 2225 HB2 0.11 0.04 -0.14 -0.04 3.15 3.13 1sq5B1 PHE 2225 HB3 0.06 -0.06 0.07 -0.04 3.06 3.09 1sq5B1 PHE 2225 HD2 -0.19 0.01 -0.16 -0.04 7.28 6.90 1sq5B1 PHE 2225 HE2 -0.60 -0.00 -0.09 -0.04 7.38 6.65 1sq5B1 PHE 2225 HZ -0.13 -0.00 -0.11 -0.04 7.32 7.03 1sq5B1 SER 2226 H -0.46 0.18 0.24 -0.55 8.46 7.87 1sq5B1 SER 2226 HA 0.05 0.27 1.17 -0.75 4.49 5.23 1sq5B1 SER 2226 HB2 0.01 -0.01 -0.05 -0.04 3.95 3.86 1sq5B1 SER 2226 HB3 -0.03 0.09 -0.11 -0.04 3.93 3.84 1sq5B1 ILE 2227 H 0.09 0.65 0.36 -0.55 8.25 8.79 1sq5B1 ILE 2227 HA 0.08 0.34 1.12 -0.75 4.18 4.97 1sq5B1 ILE 2227 HB 0.12 -0.00 0.17 -0.04 1.89 2.14 1sq5B1 ILE 2227 HG12 0.29 0.03 -0.09 -0.04 1.49 1.67 1sq5B1 ILE 2227 HG13 0.38 -0.05 -0.36 -0.04 1.21 1.14 1sq5B1 ILE 2227 HG23 0.09 -0.02 -0.25 -0.04 0.93 0.71 1sq5B1 ILE 2227 HD13 0.16 0.00 -0.12 -0.04 0.88 0.88 1sq5B1 TYR 2228 H 0.16 0.75 0.39 -0.55 8.29 9.04 1sq5B1 TYR 2228 HA 0.03 0.10 0.93 -0.75 4.56 4.87 1sq5B1 TYR 2228 HB2 0.01 0.03 -0.06 -0.04 3.06 3.00 1sq5B1 TYR 2228 HB3 -0.01 0.01 0.14 -0.04 2.98 3.08 1sq5B1 TYR 2228 HD2 0.01 -0.04 -0.34 -0.04 7.15 6.74 1sq5B1 TYR 2228 HE2 0.02 0.00 -0.13 -0.04 6.85 6.70 1sq5B1 VAL 2229 H -0.23 0.68 0.25 -0.55 8.24 8.40 1sq5B1 VAL 2229 HA 0.04 0.17 0.78 -0.75 4.13 4.36 1sq5B1 VAL 2229 HB -0.04 -0.13 0.02 -0.04 2.12 1.93 1sq5B1 VAL 2229 HG13 0.09 0.01 -0.16 -0.04 0.97 0.86 1sq5B1 VAL 2229 HG23 0.02 0.02 -0.10 -0.04 0.95 0.85 1sq5B1 ASP 2230 H 0.10 0.96 0.46 -0.55 8.40 9.38 1sq5B1 ASP 2230 HA 0.18 0.08 0.98 -0.75 4.63 5.11 1sq5B1 ASP 2230 HB2 0.34 0.05 -0.19 -0.04 2.71 2.87 1sq5B1 ASP 2230 HB3 0.12 -0.03 -0.03 -0.04 2.70 2.72 1sq5B1 ALA 2231 H 0.13 0.27 0.21 -0.55 8.40 8.47 1sq5B1 ALA 2231 HA 0.06 0.24 0.56 -0.75 4.34 4.44 1sq5B1 ALA 2231 HB3 0.08 0.01 -0.06 -0.04 1.41 1.41 1sq5B1 PRO 2232 HA -0.02 0.13 0.52 -0.51 4.44 4.57 1sq5B1 PRO 2232 HB2 -0.17 -0.19 0.06 -0.04 2.28 1.94 1sq5B1 PRO 2232 HB3 -0.07 0.08 0.15 -0.04 2.02 2.14 1sq5B1 PRO 2232 HG2 -0.07 0.05 0.11 -0.04 2.03 2.08 1sq5B1 PRO 2232 HG3 -0.03 0.11 0.09 -0.04 2.03 2.16 1sq5B1 PRO 2232 HD2 -0.16 0.03 0.19 -0.04 3.68 3.69 1sq5B1 PRO 2232 HD3 -0.01 0.39 0.28 -0.04 3.65 4.26 1sq5B1 GLU 2233 H -0.02 0.22 0.21 -0.55 8.60 8.46 1sq5B1 GLU 2233 HA 0.02 0.11 0.42 -0.75 4.29 4.09 1sq5B1 GLU 2233 HB2 0.10 0.08 0.18 -0.04 2.09 2.40 1sq5B1 GLU 2233 HB3 -0.13 -0.01 0.13 -0.04 1.99 1.94 1sq5B1 GLU 2233 HG2 -0.30 -0.01 0.07 -0.04 2.34 2.06 1sq5B1 GLU 2233 HG3 -1.03 0.08 0.03 -0.04 2.34 1.37 1sq5B1 ASP 2234 H -0.19 0.11 -0.13 -0.55 8.40 7.65 1sq5B1 ASP 2234 HA -0.29 0.11 0.41 -0.75 4.63 4.12 1sq5B1 ASP 2234 HB2 -0.19 0.06 0.04 -0.04 2.71 2.58 1sq5B1 ASP 2234 HB3 -0.16 0.04 0.09 -0.04 2.70 2.63 1sq5B1 LEU 2235 H -0.43 0.16 -0.33 -0.55 8.37 7.23 1sq5B1 LEU 2235 HA -0.74 0.08 0.54 -0.75 4.35 3.47 1sq5B1 LEU 2235 HB2 -0.81 0.13 0.03 -0.04 1.64 0.95 1sq5B1 LEU 2235 HB3 -1.88 0.03 -0.08 -0.04 1.64 -0.33 1sq5B1 LEU 2235 HG -0.30 -0.06 -0.04 -0.04 1.64 1.19 1sq5B1 LEU 2235 HD13 -0.09 0.04 -0.18 -0.04 0.93 0.67 1sq5B1 LEU 2235 HD23 -0.18 -0.00 -0.03 -0.04 0.89 0.64 1sq5B1 LEU 2236 H -0.63 0.47 -0.15 -0.55 8.37 7.51 1sq5B1 LEU 2236 HA -0.53 0.09 0.29 -0.75 4.35 3.44 1sq5B1 LEU 2236 HB2 -0.29 0.05 0.10 -0.04 1.64 1.47 1sq5B1 LEU 2236 HB3 -0.37 0.02 -0.08 -0.04 1.64 1.17 1sq5B1 LEU 2236 HG -0.19 0.16 -0.21 -0.04 1.64 1.35 1sq5B1 LEU 2236 HD13 0.27 -0.03 -0.08 -0.04 0.93 1.06 1sq5B1 LEU 2236 HD23 0.14 0.01 -0.19 -0.04 0.89 0.80 1sq5B1 GLN 2237 H -0.79 0.51 -0.22 -0.55 8.47 7.42 1sq5B1 GLN 2237 HA -1.82 0.01 0.38 -0.75 4.36 2.18 1sq5B1 GLN 2237 HB2 -0.74 0.07 0.11 -0.04 2.15 1.55 1sq5B1 GLN 2237 HB3 -0.49 0.08 0.12 -0.04 2.02 1.69 1sq5B1 GLN 2237 HG2 -0.31 -0.03 -0.14 -0.04 2.40 1.88 1sq5B1 GLN 2237 HG3 -0.51 -0.03 0.05 -0.04 2.39 1.86 1sq5B1 GLN 2237 HE21 -0.08 0.01 -0.00 -0.04 6.97 6.85 1sq5B1 GLN 2237 HE22 -0.11 -0.02 -0.04 -0.04 7.69 7.48 1sq5B1 THR 2238 H -0.50 0.36 -0.21 -0.55 8.28 7.39 1sq5B1 THR 2238 HA -0.15 0.01 0.40 -0.75 4.39 3.89 1sq5B1 THR 2238 HB -0.38 0.10 0.17 -0.04 4.32 4.17 1sq5B1 THR 2238 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 1sq5B1 TRP 2239 H -0.38 0.61 -0.12 -0.55 7.97 7.53 1sq5B1 TRP 2239 HA -0.05 -0.02 0.41 -0.75 4.62 4.21 1sq5B1 TRP 2239 HB2 -0.09 0.14 0.11 -0.04 3.23 3.35 1sq5B1 TRP 2239 HB3 0.05 -0.04 0.03 -0.04 3.23 3.23 1sq5B1 TRP 2239 HD1 -0.09 -0.08 -0.10 -0.04 7.22 6.90 1sq5B1 TRP 2239 HE1 -0.27 -0.16 0.02 -0.04 10.20 9.75 1sq5B1 TRP 2239 HE3 -0.00 0.20 -0.01 -0.04 7.59 7.73 1sq5B1 TRP 2239 HZ2 -0.36 -0.04 -0.05 -0.04 7.44 6.95 1sq5B1 TRP 2239 HZ3 -0.03 0.03 -0.06 -0.04 7.13 7.03 1sq5B1 TRP 2239 HH2 -0.15 0.02 -0.14 -0.04 7.19 6.88 1sq5B1 TYR 2240 H -0.06 0.63 -0.20 -0.55 8.29 8.11 1sq5B1 TYR 2240 HA 0.10 -0.04 0.39 -0.75 4.56 4.27 1sq5B1 TYR 2240 HB2 -0.22 0.06 0.06 -0.04 3.06 2.93 1sq5B1 TYR 2240 HB3 -0.36 0.11 0.18 -0.04 2.98 2.86 1sq5B1 TYR 2240 HD2 0.21 -0.01 -0.15 -0.04 7.15 7.17 1sq5B1 TYR 2240 HE2 0.23 0.03 -0.01 -0.04 6.85 7.06 1sq5B1 ILE 2241 H 0.00 0.69 -0.03 -0.55 8.25 8.36 1sq5B1 ILE 2241 HA -0.01 -0.00 0.42 -0.75 4.18 3.84 1sq5B1 ILE 2241 HB -0.03 0.09 0.18 -0.04 1.89 2.10 1sq5B1 ILE 2241 HG12 0.05 -0.07 -0.05 -0.04 1.49 1.37 1sq5B1 ILE 2241 HG13 0.04 0.16 0.08 -0.04 1.21 1.44 1sq5B1 ILE 2241 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.81 1sq5B1 ILE 2241 HD13 -0.05 -0.02 -0.04 -0.04 0.88 0.73 1sq5B1 ASN 2242 H 0.01 0.72 -0.03 -0.55 8.53 8.69 1sq5B1 ASN 2242 HA -0.00 -0.01 0.42 -0.75 4.76 4.40 1sq5B1 ASN 2242 HB2 0.05 0.09 0.12 -0.04 2.88 3.09 1sq5B1 ASN 2242 HB3 -0.02 -0.04 0.04 -0.04 2.79 2.73 1sq5B1 ASN 2242 HD21 0.06 -0.07 -0.02 -0.04 7.03 6.96 1sq5B1 ASN 2242 HD22 0.13 -0.03 -0.08 -0.04 7.74 7.72 1sq5B1 ARG 2243 H -0.07 0.52 -0.32 -0.55 8.46 8.03 1sq5B1 ARG 2243 HA -0.33 0.01 0.48 -0.75 4.34 3.74 1sq5B1 ARG 2243 HB2 -0.12 0.07 0.13 -0.04 1.90 1.94 1sq5B1 ARG 2243 HB3 -0.15 0.12 0.15 -0.04 1.80 1.88 1sq5B1 ARG 2243 HG2 -0.70 -0.02 -0.10 -0.04 1.67 0.81 1sq5B1 ARG 2243 HG3 -0.53 -0.02 0.05 -0.04 1.67 1.13 1sq5B1 ARG 2243 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 1sq5B1 ARG 2243 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.10 1sq5B1 PHE 2244 H -0.05 0.54 -0.11 -0.55 8.34 8.16 1sq5B1 PHE 2244 HA 0.06 -0.01 0.42 -0.75 4.62 4.34 1sq5B1 PHE 2244 HB2 -0.28 0.01 0.14 -0.04 3.15 2.98 1sq5B1 PHE 2244 HB3 -0.11 0.20 0.29 -0.04 3.06 3.40 1sq5B1 PHE 2244 HD2 0.13 0.00 -0.09 -0.04 7.28 7.29 1sq5B1 PHE 2244 HE2 -0.39 -0.01 -0.06 -0.04 7.38 6.89 1sq5B1 PHE 2244 HZ -1.29 -0.00 -0.01 -0.04 7.32 5.99 1sq5B1 LEU 2245 H 0.10 0.66 -0.04 -0.55 8.37 8.55 1sq5B1 LEU 2245 HA -0.01 0.01 0.38 -0.75 4.35 3.97 1sq5B1 LEU 2245 HB2 -0.02 0.12 0.14 -0.04 1.64 1.84 1sq5B1 LEU 2245 HB3 0.00 -0.04 0.02 -0.04 1.64 1.58 1sq5B1 LEU 2245 HG 0.16 0.22 0.03 -0.04 1.64 2.02 1sq5B1 LEU 2245 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 1sq5B1 LEU 2245 HD23 0.21 -0.02 -0.05 -0.04 0.89 0.99 1sq5B1 LYS 2246 H -0.21 0.49 -0.20 -0.55 8.42 7.95 1sq5B1 LYS 2246 HA -0.20 -0.00 0.42 -0.75 4.32 3.79 1sq5B1 PHE 2247 H -0.43 0.50 -0.24 -0.55 8.34 7.62 1sq5B1 PHE 2247 HA -0.43 -0.01 0.41 -0.75 4.62 3.84 1sq5B1 PHE 2247 HB2 -1.02 0.18 0.22 -0.04 3.15 2.49 1sq5B1 PHE 2247 HB3 -2.13 -0.08 -0.00 -0.04 3.06 0.80 1sq5B1 PHE 2247 HD2 -0.33 -0.01 -0.04 -0.04 7.28 6.87 1sq5B1 PHE 2247 HE2 -0.12 -0.04 -0.04 -0.04 7.38 7.15 1sq5B1 PHE 2247 HZ -0.15 -0.06 -0.02 -0.04 7.32 7.05 1sq5B1 ARG 2248 H -0.32 0.48 -0.14 -0.55 8.46 7.93 1sq5B1 ARG 2248 HA 0.05 0.06 0.41 -0.75 4.34 4.11 1sq5B1 ARG 2248 HB2 -0.26 0.00 0.06 -0.04 1.90 1.65 1sq5B1 ARG 2248 HB3 -0.10 0.04 0.09 -0.04 1.80 1.78 1sq5B1 ARG 2248 HG2 0.22 -0.02 -0.25 -0.04 1.67 1.58 1sq5B1 ARG 2248 HG3 0.20 -0.03 -0.16 -0.04 1.67 1.64 1sq5B1 ARG 2248 HD2 0.25 0.49 -0.30 -0.04 3.22 3.62 1sq5B1 ARG 2248 HD3 0.21 -0.10 -0.09 -0.04 3.22 3.20 1sq5B1 GLU 2249 H -0.34 0.59 -0.02 -0.55 8.60 8.29 1sq5B1 GLU 2249 HA -1.89 0.00 0.39 -0.75 4.29 2.03 1sq5B1 GLU 2249 HB2 -0.30 0.13 0.19 -0.04 2.09 2.07 1sq5B1 GLU 2249 HB3 -0.36 -0.05 0.01 -0.04 1.99 1.55 1sq5B1 GLU 2249 HG2 -0.21 -0.05 0.05 -0.04 2.34 2.09 1sq5B1 GLU 2249 HG3 -0.22 0.12 0.09 -0.04 2.34 2.30 1sq5B1 GLY 2250 H -0.25 0.54 -0.22 -0.55 8.43 7.95 1sq5B1 GLY 2250 HA2 -0.13 -0.00 0.36 -0.51 4.01 3.73 1sq5B1 GLY 2250 HA3 -0.09 0.03 0.31 -0.51 4.01 3.74 1sq5B1 ALA 2251 H -0.18 0.55 -0.67 -0.55 8.40 7.56 1sq5B1 ALA 2251 HA 0.07 0.12 0.91 -0.75 4.34 4.68 1sq5B1 ALA 2251 HB3 0.12 0.03 -0.11 -0.04 1.41 1.41 1sq5B1 PHE 2252 H -0.07 0.49 -0.09 -0.55 8.34 8.11 1sq5B1 PHE 2252 HA -0.12 0.05 0.38 -0.75 4.62 4.17 1sq5B1 PHE 2252 HB2 -0.00 0.04 0.15 -0.04 3.15 3.30 1sq5B1 PHE 2252 HB3 -0.01 -0.04 0.01 -0.04 3.06 2.97 1sq5B1 PHE 2252 HD2 -0.05 -0.03 0.03 -0.04 7.28 7.19 1sq5B1 PHE 2252 HE2 -0.02 -0.03 -0.04 -0.04 7.38 7.25 1sq5B1 PHE 2252 HZ -0.01 -0.06 -0.02 -0.04 7.32 7.19 1sq5B1 THR 2253 H 0.17 0.12 -0.30 -0.55 8.28 7.72 1sq5B1 THR 2253 HA 0.17 0.26 0.96 -0.75 4.39 5.04 1sq5B1 THR 2253 HB 0.08 -0.01 0.17 -0.04 4.32 4.52 1sq5B1 THR 2253 HG23 0.11 -0.00 -0.11 -0.04 1.22 1.17 1sq5B1 ASP 2254 H 0.25 0.47 -0.39 -0.55 8.40 8.18 1sq5B1 ASP 2254 HA 0.06 0.23 1.01 -0.75 4.63 5.17 1sq5B1 ASP 2254 HB2 0.07 0.06 -0.06 -0.04 2.71 2.73 1sq5B1 ASP 2254 HB3 0.10 0.02 0.22 -0.04 2.70 3.00 1sq5B1 PRO 2255 HA -0.45 0.13 0.47 -0.51 4.44 4.08 1sq5B1 PRO 2255 HB2 -0.13 0.01 -0.01 -0.04 2.28 2.11 1sq5B1 PRO 2255 HB3 -0.32 0.03 0.10 -0.04 2.02 1.79 1sq5B1 PRO 2255 HG2 -0.11 0.04 0.01 -0.04 2.03 1.92 1sq5B1 PRO 2255 HG3 -0.39 0.08 -0.04 -0.04 2.03 1.65 1sq5B1 PRO 2255 HD2 -0.03 0.09 0.12 -0.04 3.68 3.82 1sq5B1 PRO 2255 HD3 0.03 0.23 -0.48 -0.04 3.65 3.39 1sq5B1 ASP 2256 H -0.01 0.05 -0.49 -0.55 8.40 7.40 1sq5B1 ASP 2256 HA -0.01 0.14 0.58 -0.75 4.63 4.59 1sq5B1 ASP 2256 HB2 0.01 -0.01 -0.03 -0.04 2.71 2.63 1sq5B1 ASP 2256 HB3 0.00 -0.01 0.08 -0.04 2.70 2.73 1sq5B1 SER 2257 H 0.04 0.44 -0.27 -0.55 8.46 8.12 1sq5B1 SER 2257 HA 0.09 0.17 0.76 -0.75 4.49 4.76 1sq5B1 SER 2257 HB2 0.08 -0.04 0.10 -0.04 3.95 4.05 1sq5B1 SER 2257 HB3 0.14 0.15 0.18 -0.04 3.93 4.37 1sq5B1 TYR 2258 H 0.22 0.65 0.34 -0.55 8.29 8.96 1sq5B1 TYR 2258 HA -0.06 0.10 0.47 -0.75 4.56 4.31 1sq5B1 TYR 2258 HB2 0.01 0.08 -0.06 -0.04 3.06 3.05 1sq5B1 TYR 2258 HB3 0.05 0.08 0.07 -0.04 2.98 3.13 1sq5B1 TYR 2258 HD2 -0.27 0.03 -0.05 -0.04 7.15 6.81 1sq5B1 TYR 2258 HE2 -0.48 -0.02 -0.02 -0.04 6.85 6.29 1sq5B1 PHE 2259 H 0.31 0.15 -0.08 -0.55 8.34 8.18 1sq5B1 PHE 2259 HA -0.21 0.08 0.48 -0.75 4.62 4.21 1sq5B1 PHE 2259 HB2 -0.01 0.03 0.03 -0.04 3.15 3.16 1sq5B1 PHE 2259 HB3 -0.03 0.06 -0.04 -0.04 3.06 3.01 1sq5B1 PHE 2259 HD2 -0.08 0.01 -0.04 -0.04 7.28 7.13 1sq5B1 PHE 2259 HE2 -0.40 -0.00 0.01 -0.04 7.38 6.94 1sq5B1 PHE 2259 HZ 0.33 -0.04 -0.01 -0.04 7.32 7.55 1sq5B1 HIS 2260 H 0.10 0.39 -0.64 -0.55 8.41 7.71 1sq5B1 HIS 2260 HA 0.08 0.13 0.39 -0.75 4.63 4.48 1sq5B1 HIS 2260 HB2 0.03 0.15 0.08 -0.04 3.26 3.48 1sq5B1 HIS 2260 HB3 -0.03 0.08 0.04 -0.04 3.20 3.25 1sq5B1 HIS 2260 HD2 0.06 -0.03 -0.33 -0.04 6.97 6.63 1sq5B1 HIS 2260 HE1 0.00 -0.04 -0.03 -0.04 7.75 7.64 1sq5B1 ASN 2261 H -0.22 0.37 -0.24 -0.55 8.53 7.89 1sq5B1 ASN 2261 HA -0.09 0.05 0.35 -0.75 4.76 4.32 1sq5B1 ASN 2261 HB2 -0.85 0.09 0.08 -0.04 2.88 2.16 1sq5B1 ASN 2261 HB3 -0.44 -0.05 0.01 -0.04 2.79 2.27 1sq5B1 ASN 2261 HD21 -0.21 -0.04 0.08 -0.04 7.03 6.82 1sq5B1 ASN 2261 HD22 -0.76 0.21 0.18 -0.04 7.74 7.32 1sq5B1 TYR 2262 H -0.23 0.28 -0.50 -0.55 8.29 7.28 1sq5B1 TYR 2262 HA 0.03 0.08 0.60 -0.75 4.56 4.51 1sq5B1 TYR 2262 HB2 -0.00 0.17 0.05 -0.04 3.06 3.24 1sq5B1 TYR 2262 HB3 0.16 -0.06 0.07 -0.04 2.98 3.11 1sq5B1 TYR 2262 HD2 -0.22 0.01 -0.02 -0.04 7.15 6.88 1sq5B1 TYR 2262 HE2 -0.29 -0.01 -0.06 -0.04 6.85 6.45 1sq5B1 ALA 2263 H 0.00 0.46 -0.32 -0.55 8.40 8.00 1sq5B1 ALA 2263 HA 0.21 0.04 0.42 -0.75 4.34 4.26 1sq5B1 ALA 2263 HB3 -0.11 0.03 0.07 -0.04 1.41 1.36 1sq5B1 LYS 2264 H -0.01 0.25 -0.31 -0.55 8.42 7.79 1sq5B1 LYS 2264 HA -0.03 0.03 0.33 -0.75 4.32 3.90 1sq5B1 LYS 2264 HB2 0.01 0.06 -0.02 -0.04 1.87 1.89 1sq5B1 LYS 2264 HB3 0.01 -0.07 0.09 -0.04 1.79 1.77 1sq5B1 LYS 2264 HG2 0.01 -0.02 0.01 -0.04 1.46 1.41 1sq5B1 LYS 2264 HG3 -0.00 0.14 0.07 -0.04 1.46 1.63 1sq5B1 LYS 2264 HD2 0.00 0.00 0.03 -0.04 1.69 1.69 1sq5B1 LYS 2264 HD3 0.02 -0.05 0.02 -0.04 1.68 1.62 1sq5B1 LYS 2264 HE2 0.13 0.01 -0.02 -0.04 2.99 3.07 1sq5B1 LYS 2264 HE3 0.07 0.01 -0.03 -0.04 2.99 3.00 1sq5B1 LEU 2265 H 0.09 0.29 -0.74 -0.55 8.37 7.46 1sq5B1 LEU 2265 HA 0.05 0.06 0.73 -0.75 4.35 4.44 1sq5B1 LEU 2265 HB2 0.17 0.16 0.02 -0.04 1.64 1.95 1sq5B1 LEU 2265 HB3 0.10 -0.16 -0.01 -0.04 1.64 1.53 1sq5B1 LEU 2265 HG 0.14 0.07 -0.05 -0.04 1.64 1.76 1sq5B1 LEU 2265 HD13 0.26 -0.01 -0.07 -0.04 0.93 1.07 1sq5B1 LEU 2265 HD23 0.07 -0.00 -0.09 -0.04 0.89 0.83 1sq5B1 THR 2266 H 0.04 0.04 0.15 -0.55 8.28 7.96 1sq5B1 THR 2266 HA 0.03 0.21 0.48 -0.75 4.39 4.35 1sq5B1 THR 2266 HB 0.03 -0.04 0.17 -0.04 4.32 4.43 1sq5B1 THR 2266 HG23 0.02 0.05 0.09 -0.04 1.22 1.34 1sq5B1 LYS 2267 H 0.05 0.19 0.18 -0.55 8.42 8.28 1sq5B1 LYS 2267 HA 0.11 0.17 0.38 -0.75 4.32 4.23 1sq5B1 LYS 2267 HB2 0.07 0.09 0.17 -0.04 1.87 2.16 1sq5B1 LYS 2267 HB3 0.05 -0.05 0.12 -0.04 1.79 1.87 1sq5B1 LYS 2267 HG2 0.06 -0.03 -0.09 -0.04 1.46 1.36 1sq5B1 LYS 2267 HG3 0.09 0.03 0.06 -0.04 1.46 1.60 1sq5B1 LYS 2267 HD2 0.08 0.05 0.03 -0.04 1.69 1.81 1sq5B1 LYS 2267 HD3 0.05 -0.01 0.02 -0.04 1.68 1.70 1sq5B1 LYS 2267 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.99 1sq5B1 LYS 2267 HE3 0.04 0.03 -0.00 -0.04 2.99 3.02 1sq5B1 GLU 2268 H 0.04 0.09 -0.12 -0.55 8.60 8.07 1sq5B1 GLU 2268 HA 0.03 0.09 0.36 -0.75 4.29 4.02 1sq5B1 GLU 2269 H 0.04 0.09 -0.21 -0.55 8.60 7.98 1sq5B1 GLU 2269 HA 0.03 0.06 0.47 -0.75 4.29 4.10 1sq5B1 GLU 2269 HB2 0.04 -0.01 0.10 -0.04 2.09 2.17 1sq5B1 GLU 2269 HB3 0.06 0.04 0.07 -0.04 1.99 2.12 1sq5B1 GLU 2269 HG2 0.06 0.04 -0.11 -0.04 2.34 2.29 1sq5B1 GLU 2269 HG3 0.03 -0.03 0.08 -0.04 2.34 2.39 1sq5B1 ALA 2270 H 0.09 0.55 -0.31 -0.55 8.40 8.18 1sq5B1 ALA 2270 HA 0.11 0.03 0.42 -0.75 4.34 4.15 1sq5B1 ALA 2270 HB3 0.26 0.07 0.03 -0.04 1.41 1.73 1sq5B1 ILE 2271 H 0.06 0.52 -0.19 -0.55 8.25 8.08 1sq5B1 ILE 2271 HA -0.02 0.03 0.51 -0.75 4.18 3.94 1sq5B1 ILE 2271 HB 0.02 0.17 0.18 -0.04 1.89 2.23 1sq5B1 ILE 2271 HG12 0.06 -0.05 0.01 -0.04 1.49 1.47 1sq5B1 ILE 2271 HG13 0.07 0.20 0.07 -0.04 1.21 1.52 1sq5B1 ILE 2271 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1sq5B1 ILE 2271 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.79 1sq5B1 LYS 2272 H 0.00 0.42 -0.09 -0.55 8.42 8.19 1sq5B1 LYS 2272 HA -0.01 0.01 0.43 -0.75 4.32 4.00 1sq5B1 LYS 2272 HB2 0.01 0.10 0.16 -0.04 1.87 2.10 1sq5B1 LYS 2272 HB3 0.01 -0.02 0.04 -0.04 1.79 1.77 1sq5B1 LYS 2272 HG2 0.00 -0.04 0.03 -0.04 1.46 1.42 1sq5B1 LYS 2272 HG3 0.01 0.22 0.10 -0.04 1.46 1.75 1sq5B1 LYS 2272 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1sq5B1 LYS 2272 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1sq5B1 LYS 2272 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1sq5B1 LYS 2272 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 1sq5B1 THR 2273 H -0.05 0.59 -0.21 -0.55 8.28 8.07 1sq5B1 THR 2273 HA -0.03 0.02 0.41 -0.75 4.39 4.04 1sq5B1 THR 2273 HB -0.18 0.12 0.16 -0.04 4.32 4.39 1sq5B1 THR 2273 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 1sq5B1 ALA 2274 H -0.41 0.57 -0.15 -0.55 8.40 7.86 1sq5B1 ALA 2274 HA -0.43 0.01 0.44 -0.75 4.34 3.61 1sq5B1 ALA 2274 HB3 -0.86 0.03 0.14 -0.04 1.41 0.68 1sq5B1 MET 2275 H -0.06 0.66 -0.16 -0.55 8.47 8.36 1sq5B1 MET 2275 HA 0.14 -0.04 0.43 -0.75 4.52 4.30 1sq5B1 MET 2275 HB2 0.01 0.13 0.15 -0.04 2.15 2.40 1sq5B1 MET 2275 HB3 0.02 0.17 0.14 -0.04 2.03 2.32 1sq5B1 MET 2275 HG2 0.06 -0.04 -0.01 -0.04 2.63 2.60 1sq5B1 MET 2275 HG3 0.04 -0.06 0.08 -0.04 2.56 2.57 1sq5B1 MET 2275 HE3 -0.02 -0.01 -0.05 -0.04 2.10 1.99 1sq5B1 THR 2276 H 0.01 0.47 -0.39 -0.55 8.28 7.82 1sq5B1 THR 2276 HA 0.06 0.00 0.57 -0.75 4.39 4.27 1sq5B1 THR 2276 HB 0.02 0.18 0.18 -0.04 4.32 4.65 1sq5B1 THR 2276 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.13 1sq5B1 LEU 2277 H 0.05 0.50 -0.02 -0.55 8.37 8.35 1sq5B1 LEU 2277 HA 0.07 0.05 0.44 -0.75 4.35 4.16 1sq5B1 LEU 2277 HB2 0.21 0.13 0.20 -0.04 1.64 2.14 1sq5B1 LEU 2277 HB3 0.21 -0.07 0.05 -0.04 1.64 1.79 1sq5B1 LEU 2277 HG 0.04 0.19 0.05 -0.04 1.64 1.88 1sq5B1 LEU 2277 HD13 0.18 -0.02 -0.01 -0.04 0.93 1.04 1sq5B1 LEU 2277 HD23 0.16 -0.01 0.02 -0.04 0.89 1.02 1sq5B1 TRP 2278 H 0.15 0.54 -0.27 -0.55 7.97 7.84 1sq5B1 TRP 2278 HA -0.40 -0.05 0.43 -0.75 4.62 3.84 1sq5B1 TRP 2278 HB2 -0.39 0.01 0.08 -0.04 3.23 2.90 1sq5B1 TRP 2278 HB3 -0.10 0.16 0.20 -0.04 3.23 3.45 1sq5B1 TRP 2278 HD1 -0.17 0.07 -0.02 -0.04 7.22 7.07 1sq5B1 TRP 2278 HE1 -0.53 0.00 -0.05 -0.04 10.20 9.58 1sq5B1 TRP 2278 HE3 -0.61 0.01 -0.03 -0.04 7.59 6.91 1sq5B1 TRP 2278 HZ2 -0.14 -0.02 -0.01 -0.04 7.44 7.23 1sq5B1 TRP 2278 HZ3 0.03 0.10 -0.08 -0.04 7.13 7.15 1sq5B1 TRP 2278 HH2 0.06 -0.00 -0.08 -0.04 7.19 7.12 1sq5B1 LYS 2279 H 0.09 0.64 0.05 -0.55 8.42 8.65 1sq5B1 LYS 2279 HA -0.10 -0.04 0.44 -0.75 4.32 3.87 1sq5B1 LYS 2279 HB2 0.09 0.06 0.21 -0.04 1.87 2.19 1sq5B1 LYS 2279 HB3 0.20 -0.01 0.02 -0.04 1.79 1.96 1sq5B1 LYS 2279 HG2 0.05 -0.07 0.06 -0.04 1.46 1.45 1sq5B1 LYS 2279 HG3 0.26 0.08 0.16 -0.04 1.46 1.91 1sq5B1 LYS 2279 HD2 0.08 0.05 -0.01 -0.04 1.69 1.77 1sq5B1 LYS 2279 HD3 0.09 -0.01 0.01 -0.04 1.68 1.73 1sq5B1 LYS 2279 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.88 1sq5B1 LYS 2279 HE3 0.05 -0.01 0.02 -0.04 2.99 3.01 1sq5B1 GLU 2280 H 0.00 0.58 -0.03 -0.55 8.60 8.61 1sq5B1 GLU 2280 HA -0.00 0.09 0.55 -0.75 4.29 4.18 1sq5B1 GLU 2280 HB2 0.01 0.14 0.11 -0.04 2.09 2.31 1sq5B1 GLU 2280 HB3 -0.00 -0.01 0.09 -0.04 1.99 2.02 1sq5B1 GLU 2280 HG2 0.02 -0.02 0.01 -0.04 2.34 2.32 1sq5B1 GLU 2280 HG3 0.04 -0.06 0.08 -0.04 2.34 2.36 1sq5B1 ILE 2281 H -0.07 0.27 -0.27 -0.55 8.25 7.63 1sq5B1 ILE 2281 HA 0.11 0.27 1.13 -0.75 4.18 4.93 1sq5B1 ILE 2281 HB 0.04 0.13 0.26 -0.04 1.89 2.29 1sq5B1 ILE 2281 HG12 0.01 0.18 -0.04 -0.04 1.49 1.60 1sq5B1 ILE 2281 HG13 0.03 -0.10 -0.14 -0.04 1.21 0.95 1sq5B1 ILE 2281 HG23 0.20 -0.02 -0.12 -0.04 0.93 0.94 1sq5B1 ILE 2281 HD13 0.09 -0.04 0.02 -0.04 0.88 0.92 1sq5B1 ASN 2282 H -0.18 0.43 0.27 -0.55 8.53 8.50 1sq5B1 ASN 2282 HA -0.13 0.07 0.48 -0.75 4.76 4.42 1sq5B1 ASN 2282 HB2 -0.55 0.06 0.21 -0.04 2.88 2.55 1sq5B1 ASN 2282 HB3 -0.17 -0.10 0.06 -0.04 2.79 2.54 1sq5B1 ASN 2282 HD21 0.16 0.00 -0.05 -0.04 7.03 7.10 1sq5B1 ASN 2282 HD22 -0.46 -0.01 -0.07 -0.04 7.74 7.16 1sq5B1 TRP 2283 H -0.79 0.92 0.13 -0.55 7.97 7.68 1sq5B1 TRP 2283 HA -0.73 -0.02 0.54 -0.75 4.62 3.65 1sq5B1 TRP 2283 HB2 -1.62 -0.05 0.03 -0.04 3.23 1.55 1sq5B1 TRP 2283 HB3 -0.64 0.25 0.18 -0.04 3.23 2.99 1sq5B1 TRP 2283 HD1 -0.06 -0.06 0.12 -0.04 7.22 7.18 1sq5B1 TRP 2283 HE1 0.03 -0.03 0.04 -0.04 10.20 10.19 1sq5B1 TRP 2283 HE3 -0.15 0.12 0.06 -0.04 7.59 7.58 1sq5B1 TRP 2283 HZ2 0.01 -0.02 0.01 -0.04 7.44 7.39 1sq5B1 TRP 2283 HZ3 -0.02 0.02 -0.01 -0.04 7.13 7.08 1sq5B1 TRP 2283 HH2 -0.00 0.01 -0.00 -0.04 7.19 7.15 1sq5B1 LEU 2284 H -0.21 0.26 -0.37 -0.55 8.37 7.50 1sq5B1 LEU 2284 HA -0.48 0.02 0.42 -0.75 4.35 3.56 1sq5B1 LEU 2284 HB2 -0.12 0.11 0.03 -0.04 1.64 1.62 1sq5B1 LEU 2284 HB3 0.10 0.16 -0.00 -0.04 1.64 1.86 1sq5B1 LEU 2284 HG 0.01 -0.07 -0.07 -0.04 1.64 1.46 1sq5B1 LEU 2284 HD13 -0.21 -0.02 0.06 -0.04 0.93 0.71 1sq5B1 LEU 2284 HD23 0.02 0.02 0.05 -0.04 0.89 0.94 1sq5B1 ASN 2285 H -0.22 0.47 -0.28 -0.55 8.53 7.95 1sq5B1 ASN 2285 HA -0.77 0.04 0.38 -0.75 4.76 3.65 1sq5B1 ASN 2285 HB2 -0.84 0.18 0.07 -0.04 2.88 2.25 1sq5B1 ASN 2285 HB3 -0.33 0.06 0.13 -0.04 2.79 2.62 1sq5B1 ASN 2285 HD21 -0.15 0.33 -0.19 -0.04 7.03 6.98 1sq5B1 ASN 2285 HD22 -0.17 -0.04 -0.09 -0.04 7.74 7.41 1sq5B1 LEU 2286 H -0.22 0.44 -0.25 -0.55 8.37 7.80 1sq5B1 LEU 2286 HA -0.04 -0.09 0.48 -0.75 4.35 3.95 1sq5B1 LEU 2286 HB2 0.06 -0.03 0.21 -0.04 1.64 1.84 1sq5B1 LEU 2286 HB3 0.03 0.22 0.29 -0.04 1.64 2.14 1sq5B1 LEU 2286 HG 0.12 0.05 -0.17 -0.04 1.64 1.61 1sq5B1 LEU 2286 HD13 0.16 -0.07 0.09 -0.04 0.93 1.08 1sq5B1 LEU 2286 HD23 0.38 -0.00 0.05 -0.04 0.89 1.27 1sq5B1 LYS 2287 H -0.29 0.56 -0.05 -0.55 8.42 8.08 1sq5B1 LYS 2287 HA -0.11 -0.01 0.45 -0.75 4.32 3.89 1sq5B1 LYS 2287 HB2 -0.44 0.10 0.20 -0.04 1.87 1.69 1sq5B1 LYS 2287 HB3 -0.26 0.00 0.01 -0.04 1.79 1.50 1sq5B1 LYS 2287 HG2 -0.22 -0.03 0.05 -0.04 1.46 1.22 1sq5B1 LYS 2287 HG3 -0.27 -0.09 0.07 -0.04 1.46 1.13 1sq5B1 LYS 2287 HD2 -1.50 -0.09 0.00 -0.04 1.69 0.06 1sq5B1 LYS 2287 HD3 -1.68 0.12 -0.06 -0.04 1.68 0.02 1sq5B1 LYS 2287 HE2 -0.56 0.05 0.01 -0.04 2.99 2.45 1sq5B1 LYS 2287 HE3 -0.48 -0.03 0.00 -0.04 2.99 2.44 1sq5B1 GLN 2288 H -0.21 0.57 -0.02 -0.55 8.47 8.26 1sq5B1 GLN 2288 HA -0.11 0.12 0.64 -0.75 4.36 4.26 1sq5B1 GLN 2288 HB2 -0.12 0.01 0.08 -0.04 2.15 2.08 1sq5B1 GLN 2288 HB3 -0.07 -0.02 0.07 -0.04 2.02 1.96 1sq5B1 GLN 2288 HG2 -0.11 -0.04 0.01 -0.04 2.40 2.22 1sq5B1 GLN 2288 HG3 -0.16 0.14 0.12 -0.04 2.39 2.45 1sq5B1 GLN 2288 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 1sq5B1 GLN 2288 HE22 -0.08 -0.02 0.01 -0.04 7.69 7.56 1sq5B1 ASN 2289 H -0.17 0.43 -0.02 -0.55 8.53 8.23 1sq5B1 ASN 2289 HA -0.09 0.26 1.14 -0.75 4.76 5.31 1sq5B1 ASN 2289 HB2 -0.22 0.04 0.08 -0.04 2.88 2.74 1sq5B1 ASN 2289 HB3 -0.12 -0.06 0.08 -0.04 2.79 2.65 1sq5B1 ASN 2289 HD21 -0.14 -0.01 0.01 -0.04 7.03 6.85 1sq5B1 ASN 2289 HD22 -0.61 -0.00 0.07 -0.04 7.74 7.16 1sq5B1 ILE 2290 H -0.08 0.32 0.24 -0.55 8.25 8.17 1sq5B1 ILE 2290 HA 0.03 0.19 0.84 -0.75 4.18 4.48 1sq5B1 ILE 2290 HB 0.04 -0.07 0.22 -0.04 1.89 2.05 1sq5B1 ILE 2290 HG12 -0.02 0.09 -0.11 -0.04 1.49 1.41 1sq5B1 ILE 2290 HG13 -0.10 0.13 -0.12 -0.04 1.21 1.07 1sq5B1 ILE 2290 HG23 0.15 0.02 -0.19 -0.04 0.93 0.86 1sq5B1 ILE 2290 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.74 1sq5B1 LEU 2291 H 0.03 0.73 0.28 -0.55 8.37 8.86 1sq5B1 LEU 2291 HA 0.09 -0.06 0.37 -0.75 4.35 4.00 1sq5B1 LEU 2291 HB2 0.08 -0.09 0.08 -0.04 1.64 1.67 1sq5B1 LEU 2291 HB3 -0.01 0.19 0.10 -0.04 1.64 1.88 1sq5B1 LEU 2291 HG -0.03 0.03 -0.14 -0.04 1.64 1.46 1sq5B1 LEU 2291 HD13 0.02 -0.03 0.05 -0.04 0.93 0.93 1sq5B1 LEU 2291 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 1sq5B1 PRO 2292 HA -0.07 0.05 0.41 -0.51 4.44 4.32 1sq5B1 PRO 2292 HB2 -0.06 0.07 -0.16 -0.04 2.28 2.09 1sq5B1 PRO 2292 HB3 -0.05 0.00 0.02 -0.04 2.02 1.95 1sq5B1 PRO 2292 HG2 -0.06 0.20 -0.18 -0.04 2.03 1.94 1sq5B1 PRO 2292 HG3 -0.06 0.02 -0.03 -0.04 2.03 1.92 1sq5B1 PRO 2292 HD2 -0.04 0.03 -0.76 -0.04 3.68 2.86 1sq5B1 PRO 2292 HD3 -0.04 0.16 -0.07 -0.04 3.65 3.66 1sq5B1 THR 2293 H -0.04 0.50 -0.48 -0.55 8.28 7.71 1sq5B1 THR 2293 HA -0.05 0.16 0.57 -0.75 4.39 4.31 1sq5B1 THR 2293 HB -0.00 -0.01 -0.05 -0.04 4.32 4.21 1sq5B1 THR 2293 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.05 1sq5B1 ARG 2294 H -0.25 0.47 -0.32 -0.55 8.46 7.81 1sq5B1 ARG 2294 HA -0.69 -0.02 0.26 -0.75 4.34 3.14 1sq5B1 ARG 2294 HB2 -0.95 0.01 0.11 -0.04 1.90 1.03 1sq5B1 ARG 2294 HB3 -0.36 0.06 0.06 -0.04 1.80 1.51 1sq5B1 ARG 2294 HG2 -0.38 0.03 -0.28 -0.04 1.67 1.00 1sq5B1 ARG 2294 HG3 -1.10 -0.06 -0.04 -0.04 1.67 0.43 1sq5B1 ARG 2294 HD2 -0.18 -0.04 -0.11 -0.04 3.22 2.86 1sq5B1 ARG 2294 HD3 -0.33 -0.05 -0.05 -0.04 3.22 2.75 1sq5B1 GLU 2295 H -0.12 0.21 -0.27 -0.55 8.60 7.87 1sq5B1 GLU 2295 HA 0.07 0.10 0.40 -0.75 4.29 4.11 1sq5B1 GLU 2295 HB2 -0.02 0.05 0.01 -0.04 2.09 2.09 1sq5B1 GLU 2295 HB3 0.07 0.03 0.10 -0.04 1.99 2.15 1sq5B1 GLU 2295 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 1sq5B1 GLU 2295 HG3 0.06 0.01 -0.03 -0.04 2.34 2.34 1sq5B1 ARG 2296 H -0.03 0.43 -0.65 -0.55 8.46 7.65 1sq5B1 ARG 2296 HA -0.01 0.15 0.71 -0.75 4.34 4.44 1sq5B1 ARG 2296 HB2 -0.01 0.12 0.04 -0.04 1.90 2.02 1sq5B1 ARG 2296 HB3 -0.01 -0.05 0.09 -0.04 1.80 1.79 1sq5B1 ARG 2296 HG2 -0.02 -0.01 -0.09 -0.04 1.67 1.52 1sq5B1 ARG 2296 HG3 -0.03 -0.02 -0.05 -0.04 1.67 1.53 1sq5B1 ARG 2296 HD2 -0.05 -0.08 -0.02 -0.04 3.22 3.04 1sq5B1 ARG 2296 HD3 -0.04 0.19 0.05 -0.04 3.22 3.38 1sq5B1 ALA 2297 H 0.04 0.35 -0.21 -0.55 8.40 8.03 1sq5B1 ALA 2297 HA -0.01 0.02 0.46 -0.75 4.34 4.05 1sq5B1 ALA 2297 HB3 0.08 -0.00 -0.11 -0.04 1.41 1.34 1sq5B1 SER 2298 H -0.22 0.18 0.32 -0.55 8.46 8.20 1sq5B1 SER 2298 HA -0.21 0.10 0.59 -0.75 4.49 4.21 1sq5B1 SER 2298 HB2 -1.49 0.09 0.25 -0.04 3.95 2.76 1sq5B1 SER 2298 HB3 -1.00 0.02 0.18 -0.04 3.93 3.09 1sq5B1 LEU 2299 H -0.10 0.41 0.24 -0.55 8.37 8.38 1sq5B1 LEU 2299 HA 0.15 0.40 1.02 -0.75 4.35 5.16 1sq5B1 LEU 2299 HB2 0.24 0.04 -0.11 -0.04 1.64 1.76 1sq5B1 LEU 2299 HB3 0.22 -0.07 0.05 -0.04 1.64 1.79 1sq5B1 LEU 2299 HG 0.02 0.13 -0.10 -0.04 1.64 1.66 1sq5B1 LEU 2299 HD13 0.13 -0.01 -0.12 -0.04 0.93 0.89 1sq5B1 LEU 2299 HD23 0.01 -0.05 -0.42 -0.04 0.89 0.39 1sq5B1 ILE 2300 H -0.00 0.69 0.33 -0.55 8.25 8.72 1sq5B1 ILE 2300 HA 0.07 0.19 1.06 -0.75 4.18 4.74 1sq5B1 ILE 2300 HB -0.19 -0.07 0.14 -0.04 1.89 1.73 1sq5B1 ILE 2300 HG12 -0.09 0.04 -0.10 -0.04 1.49 1.29 1sq5B1 ILE 2300 HG13 -0.18 0.03 -0.26 -0.04 1.21 0.76 1sq5B1 ILE 2300 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.69 1sq5B1 ILE 2300 HD13 -0.52 -0.00 -0.14 -0.04 0.88 0.17 1sq5B1 LEU 2301 H 0.05 0.61 0.26 -0.55 8.37 8.75 1sq5B1 LEU 2301 HA -0.13 0.20 0.90 -0.75 4.35 4.57 1sq5B1 LEU 2301 HB2 -0.02 0.01 -0.02 -0.04 1.64 1.57 1sq5B1 LEU 2301 HB3 0.02 -0.10 0.18 -0.04 1.64 1.69 1sq5B1 LEU 2301 HG -0.10 -0.00 -0.09 -0.04 1.64 1.40 1sq5B1 LEU 2301 HD13 -0.32 0.02 -0.05 -0.04 0.93 0.54 1sq5B1 LEU 2301 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 1sq5B1 THR 2302 H -0.06 0.69 0.30 -0.55 8.28 8.66 1sq5B1 THR 2302 HA 0.06 0.20 1.02 -0.75 4.39 4.92 1sq5B1 THR 2302 HB -0.01 -0.06 0.17 -0.04 4.32 4.37 1sq5B1 THR 2302 HG23 0.03 -0.01 -0.20 -0.04 1.22 0.99 1sq5B1 LYS 2303 H 0.12 0.88 0.44 -0.55 8.42 9.30 1sq5B1 LYS 2303 HA 0.09 0.14 0.79 -0.75 4.32 4.59 1sq5B1 LYS 2303 HB2 0.35 -0.01 0.08 -0.04 1.87 2.24 1sq5B1 LYS 2303 HB3 0.25 -0.02 -0.08 -0.04 1.79 1.91 1sq5B1 LYS 2303 HG2 0.11 0.05 -0.22 -0.04 1.46 1.35 1sq5B1 LYS 2303 HG3 0.12 -0.03 -0.16 -0.04 1.46 1.34 1sq5B1 LYS 2303 HD2 0.13 -0.07 -0.08 -0.04 1.69 1.63 1sq5B1 LYS 2303 HD3 0.24 0.03 -0.05 -0.04 1.68 1.85 1sq5B1 LYS 2303 HE2 -0.04 -0.11 0.01 -0.04 2.99 2.81 1sq5B1 LYS 2303 HE3 0.10 0.19 0.03 -0.04 2.99 3.26 1sq5B1 SER 2304 H 0.13 0.63 0.12 -0.55 8.46 8.79 1sq5B1 SER 2304 HA 0.07 0.11 0.83 -0.75 4.49 4.75 1sq5B1 SER 2304 HB2 0.05 0.02 -0.07 -0.04 3.95 3.90 1sq5B1 SER 2304 HB3 0.06 0.10 0.07 -0.04 3.93 4.12 1sq5B1 ALA 2305 H 0.06 0.13 0.15 -0.55 8.40 8.18 1sq5B1 ALA 2305 HA 0.16 0.00 0.41 -0.75 4.34 4.16 1sq5B1 ALA 2305 HB3 0.05 0.03 0.11 -0.04 1.41 1.55 1sq5B1 ASN 2306 H 0.19 0.13 0.20 -0.55 8.53 8.50 1sq5B1 ASN 2306 HA 0.07 0.04 0.35 -0.75 4.76 4.48 1sq5B1 ASN 2306 HB2 0.06 0.16 0.03 -0.04 2.88 3.09 1sq5B1 ASN 2306 HB3 0.05 0.03 0.21 -0.04 2.79 3.04 1sq5B1 ASN 2306 HD21 0.04 0.02 -0.07 -0.04 7.03 6.97 1sq5B1 ASN 2306 HD22 0.04 0.07 -0.19 -0.04 7.74 7.62 1sq5B1 HIS 2307 H 0.02 0.22 -0.27 -0.55 8.41 7.83 1sq5B1 HIS 2307 HA -0.17 0.05 0.24 -0.75 4.63 4.00 1sq5B1 HIS 2307 HB2 -0.23 0.29 -0.03 -0.04 3.26 3.26 1sq5B1 HIS 2307 HB3 -0.25 -0.04 0.15 -0.04 3.20 3.01 1sq5B1 HIS 2307 HD2 -0.49 -0.00 -0.24 -0.04 6.97 6.19 1sq5B1 HIS 2307 HE1 -1.25 0.06 -0.12 -0.04 7.75 6.40 1sq5B1 ALA 2308 H 0.08 0.38 -0.51 -0.55 8.40 7.80 1sq5B1 ALA 2308 HA 0.07 0.02 0.46 -0.75 4.34 4.14 1sq5B1 ALA 2308 HB3 0.06 0.01 -0.01 -0.04 1.41 1.43 1sq5B1 VAL 2309 H 0.03 0.11 0.18 -0.55 8.24 8.01 1sq5B1 VAL 2309 HA 0.01 0.14 0.56 -0.75 4.13 4.10 1sq5B1 VAL 2309 HB -0.10 -0.03 0.10 -0.04 2.12 2.06 1sq5B1 VAL 2309 HG13 -0.19 0.01 -0.18 -0.04 0.97 0.57 1sq5B1 VAL 2309 HG23 -0.11 0.01 -0.05 -0.04 0.95 0.77 1sq5B1 GLU 2310 H 0.01 0.70 0.42 -0.55 8.60 9.18 1sq5B1 GLU 2310 HA 0.03 0.12 1.00 -0.75 4.29 4.68 1sq5B1 GLU 2310 HB2 0.03 -0.07 0.11 -0.04 2.09 2.11 1sq5B1 GLU 2310 HB3 0.03 -0.01 -0.06 -0.04 1.99 1.91 1sq5B1 GLU 2310 HG2 0.03 0.10 -0.17 -0.04 2.34 2.25 1sq5B1 GLU 2310 HG3 0.01 0.03 -0.18 -0.04 2.34 2.17 1sq5B1 GLU 2311 H -0.04 0.31 0.28 -0.55 8.60 8.61 1sq5B1 GLU 2311 HA 0.02 0.30 0.81 -0.75 4.29 4.66 1sq5B1 GLU 2311 HB2 0.01 0.03 -0.18 -0.04 2.09 1.91 1sq5B1 GLU 2311 HB3 -0.01 -0.08 0.00 -0.04 1.99 1.86 1sq5B1 GLU 2311 HG2 -0.02 0.02 -0.28 -0.04 2.34 2.02 1sq5B1 GLU 2311 HG3 0.02 0.04 -0.01 -0.04 2.34 2.35 1sq5B1 VAL 2312 H 0.03 0.61 0.32 -0.55 8.24 8.66 1sq5B1 VAL 2312 HA -0.21 0.28 1.07 -0.75 4.13 4.51 1sq5B1 VAL 2312 HB -0.37 -0.02 0.07 -0.04 2.12 1.76 1sq5B1 VAL 2312 HG13 -1.00 0.01 -0.17 -0.04 0.97 -0.23 1sq5B1 VAL 2312 HG23 -1.09 -0.01 -0.24 -0.04 0.95 -0.44 1sq5B1 ARG 2313 H -0.06 0.59 0.32 -0.55 8.46 8.76 1sq5B1 ARG 2313 HA 0.18 0.44 1.15 -0.75 4.34 5.36 1sq5B1 ARG 2313 HB2 -0.21 -0.07 0.14 -0.04 1.90 1.72 1sq5B1 ARG 2313 HB3 -0.21 0.04 -0.04 -0.04 1.80 1.54 1sq5B1 ARG 2313 HG2 0.01 0.13 -0.03 -0.04 1.67 1.74 1sq5B1 ARG 2313 HG3 -0.05 -0.12 -0.25 -0.04 1.67 1.21 1sq5B1 ARG 2313 HD2 -0.24 0.03 -0.12 -0.04 3.22 2.85 1sq5B1 ARG 2313 HD3 -0.07 -0.02 -0.12 -0.04 3.22 2.96 1sq5B1 LEU 2314 H 0.35 0.46 0.27 -0.55 8.37 8.91 1sq5B1 LEU 2314 HA 0.28 0.28 1.13 -0.75 4.35 5.28 1sq5B1 LEU 2314 HB2 0.34 -0.06 -0.09 -0.04 1.64 1.79 1sq5B1 LEU 2314 HB3 0.45 -0.06 0.07 -0.04 1.64 2.06 1sq5B1 LEU 2314 HG 0.30 0.25 -0.22 -0.04 1.64 1.94 1sq5B1 LEU 2314 HD13 0.32 0.02 0.05 -0.04 0.93 1.27 1sq5B1 LEU 2314 HD23 0.41 -0.02 -0.05 -0.04 0.89 1.19 1sq5B1 ARG 2315 H 0.09 0.67 0.37 -0.55 8.46 9.04 1sq5B1 ARG 2315 HA -0.31 0.21 0.59 -0.75 4.34 4.08 1sq5B1 ARG 2315 HB2 -0.07 -0.02 0.29 -0.04 1.90 2.06 1sq5B1 ARG 2315 HB3 -0.12 -0.07 0.06 -0.04 1.80 1.64 1sq5B1 ARG 2315 HG2 -0.33 0.13 0.14 -0.04 1.67 1.57 1sq5B1 ARG 2315 HG3 -0.21 -0.02 0.05 -0.04 1.67 1.44 1sq5B1 ARG 2315 HD2 -1.09 0.04 -0.07 -0.04 3.22 2.06 1sq5B1 ARG 2315 HD3 -0.65 0.04 -0.03 -0.04 3.22 2.53 1sq5B1 LYS 2316 H -0.07 0.64 0.26 -0.55 8.42 8.69 1sq5B1 LYS 2316 HA 0.08 0.08 0.28 -0.75 4.32 4.00 1sq5B1 LYS 2316 HB2 -0.02 0.02 0.07 -0.04 1.87 1.90 1sq5B1 LYS 2316 HB3 0.02 -0.03 0.05 -0.04 1.79 1.78 1sq5B1 LYS 2316 HG2 0.05 -0.04 -0.13 -0.04 1.46 1.29 1sq5B1 LYS 2316 HG3 0.02 0.01 -0.42 -0.04 1.46 1.03 1sq5B1 LYS 2316 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.64 1sq5B1 LYS 2316 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 1sq5B1 LYS 2316 HE2 0.02 -0.10 -0.11 -0.04 2.99 2.75 1sq5B1 LYS 2316 HE3 0.03 0.18 -0.19 -0.04 2.99 2.96