============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 9 0.900 -19.179 59.150 100.367 -99.200 -91.000 HIS 12 0.900 -21.791 57.475 92.928 -99.200 -91.000 PHE 25 1.000 -15.473 50.731 92.032 -99.200 -91.000 PHE 31 1.000 -1.661 42.003 78.881 -99.200 -91.000 TYR 36 0.840 -0.616 53.692 74.908 -99.200 -91.000 TYR 40 0.840 -4.991 60.105 85.975 -99.200 -91.000 HIS 42 0.900 -9.066 62.183 88.576 -99.200 -91.000 TYR 72 0.840 10.267 63.172 80.445 -99.200 -91.000 PHE 73 1.000 3.460 56.462 81.270 -99.200 -91.000 TYR 97 0.840 17.184 47.836 81.576 -99.200 -91.000 HIS 101 0.900 5.616 33.491 81.886 -99.200 -91.000 TYR 106 0.840 11.114 51.810 90.043 -99.200 -91.000 PHE 116 1.000 6.620 48.760 77.704 -99.200 -91.000 PHE 127 1.000 6.732 43.600 77.914 -99.200 -91.000 TYR 128 0.840 -1.066 44.672 85.546 -99.200 -91.000 TYR 129 0.840 0.960 50.471 81.920 -99.200 -91.000 HIS 135 0.900 6.122 63.478 95.346 -99.200 -91.000 TYR 138 0.840 14.098 56.100 95.285 -99.200 -91.000 TYR 167 0.840 8.033 39.583 90.177 -99.200 -91.000 PHE 168 1.000 8.654 46.226 90.154 -99.200 -91.000 TRP 191 1.040 -12.401 31.272 99.341 -99.200 -91.000 TRP6 191 1.020 -13.743 33.201 99.452 -99.200 -91.000 TYR 198 0.840 -6.112 43.082 94.797 -99.200 -91.000 PHE 199 1.000 -3.651 41.573 84.168 -99.200 -91.000 TYR 200 0.840 -8.487 38.603 90.304 -99.200 -91.000 PHE 201 1.000 -0.858 36.584 85.847 -99.200 -91.000 PHE 210 1.000 -18.618 34.666 91.032 -99.200 -91.000 HIS 211 0.900 -11.411 41.966 93.590 -99.200 -91.000 HIS 221 0.900 -20.903 39.080 92.906 -99.200 -91.000 HIS 225 0.900 -15.607 36.474 82.669 -99.200 -91.000 TRP 235 1.040 -14.281 53.757 99.693 -99.200 -91.000 TRP6 235 1.020 -15.651 52.140 98.651 -99.200 -91.000 HIS 238 0.900 -8.124 45.279 99.439 -99.200 -91.000 TYR 246 0.840 -7.615 33.385 91.822 -99.200 -91.000 PHE 248 1.000 -3.898 37.736 93.649 -99.200 -91.000 TRP 250 1.040 0.478 41.380 95.243 -99.200 -91.000 TRP6 250 1.020 2.052 42.819 96.256 -99.200 -91.000 PHE 259 1.000 1.256 42.090 100.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x8mB1 SER 2002 HA -0.00 -0.03 0.11 -0.75 4.49 3.81 1x8mB1 SER 2002 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 1x8mB1 SER 2002 HB3 -0.01 -0.01 -0.00 -0.04 3.93 3.87 1x8mB1 LEU 2003 H -0.01 0.26 0.09 -0.55 8.37 8.17 1x8mB1 LEU 2003 HA 0.02 0.13 0.87 -0.75 4.35 4.62 1x8mB1 LEU 2003 HB2 -0.00 -0.01 0.00 -0.04 1.64 1.58 1x8mB1 LEU 2003 HB3 -0.03 -0.01 0.11 -0.04 1.64 1.67 1x8mB1 LEU 2003 HG 0.03 0.04 -0.37 -0.04 1.64 1.30 1x8mB1 LEU 2003 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.87 1x8mB1 LEU 2003 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.62 1x8mB1 ASP 2004 H 0.03 0.26 0.18 -0.55 8.40 8.33 1x8mB1 ASP 2004 HA 0.02 0.03 0.50 -0.75 4.63 4.43 1x8mB1 ASP 2004 HB2 0.02 -0.01 0.20 -0.04 2.71 2.88 1x8mB1 ASP 2004 HB3 0.04 0.09 0.40 -0.04 2.70 3.19 1x8mB1 VAL 2005 H 0.03 0.20 0.34 -0.55 8.24 8.26 1x8mB1 VAL 2005 HA 0.11 0.23 1.08 -0.75 4.13 4.80 1x8mB1 VAL 2005 HB 0.05 -0.05 0.15 -0.04 2.12 2.23 1x8mB1 VAL 2005 HG13 0.14 -0.02 -0.17 -0.04 0.97 0.88 1x8mB1 VAL 2005 HG23 -0.07 0.07 -0.08 -0.04 0.95 0.83 1x8mB1 ARG 2006 H 0.13 0.90 0.43 -0.55 8.46 9.35 1x8mB1 ARG 2006 HA 0.05 0.14 1.00 -0.75 4.34 4.77 1x8mB1 ARG 2006 HB2 0.04 -0.16 0.17 -0.04 1.90 1.91 1x8mB1 ARG 2006 HB3 -0.02 0.15 0.14 -0.04 1.80 2.03 1x8mB1 ARG 2006 HG2 0.04 -0.08 -0.24 -0.04 1.67 1.35 1x8mB1 ARG 2006 HG3 0.01 0.05 -0.07 -0.04 1.67 1.62 1x8mB1 ARG 2006 HD2 -0.03 0.18 0.12 -0.04 3.22 3.46 1x8mB1 ARG 2006 HD3 0.02 0.06 -0.20 -0.04 3.22 3.06 1x8mB1 GLN 2007 H 0.09 0.16 0.14 -0.55 8.47 8.31 1x8mB1 GLN 2007 HA 0.30 0.04 0.61 -0.75 4.36 4.55 1x8mB1 GLN 2007 HB2 0.08 0.01 -0.03 -0.04 2.15 2.17 1x8mB1 GLN 2007 HB3 0.05 -0.01 0.11 -0.04 2.02 2.14 1x8mB1 GLN 2007 HG2 0.12 0.02 -0.03 -0.04 2.40 2.46 1x8mB1 GLN 2007 HG3 0.08 0.05 0.05 -0.04 2.39 2.53 1x8mB1 GLN 2007 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 1x8mB1 GLN 2007 HE22 0.04 0.04 0.01 -0.04 7.69 7.74 1x8mB1 SER 2008 H 0.13 0.12 0.14 -0.55 8.46 8.31 1x8mB1 SER 2008 HA 0.15 0.14 0.63 -0.75 4.49 4.66 1x8mB1 SER 2008 HB2 0.18 0.02 -0.04 -0.04 3.95 4.07 1x8mB1 SER 2008 HB3 0.16 -0.02 -0.12 -0.04 3.93 3.91 1x8mB1 ILE 2009 H 0.28 0.21 0.14 -0.55 8.25 8.32 1x8mB1 ILE 2009 HA 0.26 0.22 1.14 -0.75 4.18 5.04 1x8mB1 ILE 2009 HB 0.23 -0.05 0.02 -0.04 1.89 2.05 1x8mB1 ILE 2009 HG12 0.39 0.01 0.04 -0.04 1.49 1.90 1x8mB1 ILE 2009 HG13 0.46 0.01 -0.27 -0.04 1.21 1.37 1x8mB1 ILE 2009 HG23 0.04 0.05 -0.22 -0.04 0.93 0.76 1x8mB1 ILE 2009 HD13 0.09 0.01 -0.10 -0.04 0.88 0.85 1x8mB1 HIS 2010 H 0.34 0.15 0.15 -0.55 8.41 8.50 1x8mB1 HIS 2010 HA 0.04 0.11 0.49 -0.75 4.63 4.52 1x8mB1 HIS 2010 HB2 0.06 0.13 0.15 -0.04 3.26 3.56 1x8mB1 HIS 2010 HB3 0.07 -0.08 0.12 -0.04 3.20 3.27 1x8mB1 HIS 2010 HD2 0.00 0.08 0.04 -0.04 6.97 7.05 1x8mB1 HIS 2010 HE1 -0.11 0.09 0.05 -0.04 7.75 7.74 1x8mB1 SER 2011 H -0.83 0.20 0.20 -0.55 8.46 7.48 1x8mB1 SER 2011 HA -1.34 0.14 0.42 -0.75 4.49 2.96 1x8mB1 SER 2011 HB2 -0.81 0.05 0.06 -0.04 3.95 3.20 1x8mB1 SER 2011 HB3 -2.00 0.07 0.13 -0.04 3.93 2.09 1x8mB1 ALA 2012 H 0.60 0.08 -0.13 -0.55 8.40 8.41 1x8mB1 ALA 2012 HA -0.03 0.14 0.44 -0.75 4.34 4.13 1x8mB1 ALA 2012 HB3 -0.11 0.02 0.04 -0.04 1.41 1.32 1x8mB1 HIS 2013 H 0.17 0.10 -0.47 -0.55 8.41 7.66 1x8mB1 HIS 2013 HA -0.01 0.12 0.51 -0.75 4.63 4.50 1x8mB1 HIS 2013 HB2 -0.00 -0.05 0.05 -0.04 3.26 3.22 1x8mB1 HIS 2013 HB3 0.09 0.10 0.11 -0.04 3.20 3.46 1x8mB1 HIS 2013 HD2 0.08 -0.06 0.01 -0.04 6.97 6.95 1x8mB1 HIS 2013 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 1x8mB1 ALA 2014 H 0.04 0.38 -0.10 -0.55 8.40 8.18 1x8mB1 ALA 2014 HA 0.03 0.05 0.38 -0.75 4.34 4.04 1x8mB1 ALA 2014 HB3 0.30 0.02 0.04 -0.04 1.41 1.73 1x8mB1 LYS 2015 H -0.02 0.36 -0.26 -0.55 8.42 7.95 1x8mB1 LYS 2015 HA 0.02 0.07 0.37 -0.75 4.32 4.03 1x8mB1 LYS 2015 HB2 -0.04 -0.01 0.14 -0.04 1.87 1.92 1x8mB1 LYS 2015 HB3 -0.00 0.13 0.06 -0.04 1.79 1.94 1x8mB1 LYS 2015 HG2 0.01 0.02 -0.22 -0.04 1.46 1.23 1x8mB1 LYS 2015 HG3 0.00 0.01 0.06 -0.04 1.46 1.48 1x8mB1 LYS 2015 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.57 1x8mB1 LYS 2015 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 1x8mB1 LYS 2015 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1x8mB1 LYS 2015 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 1x8mB1 THR 2016 H 0.05 0.21 -0.55 -0.55 8.28 7.44 1x8mB1 THR 2016 HA 0.03 0.13 0.58 -0.75 4.39 4.38 1x8mB1 THR 2016 HB 0.05 -0.07 0.12 -0.04 4.32 4.37 1x8mB1 THR 2016 HG23 0.04 0.03 0.03 -0.04 1.22 1.28 1x8mB1 LEU 2017 H 0.05 0.48 -0.35 -0.55 8.37 8.00 1x8mB1 LEU 2017 HA 0.04 -0.05 0.54 -0.75 4.35 4.12 1x8mB1 LEU 2017 HB2 0.09 0.20 0.11 -0.04 1.64 2.00 1x8mB1 LEU 2017 HB3 0.06 -0.14 -0.09 -0.04 1.64 1.43 1x8mB1 LEU 2017 HG -0.10 0.16 0.05 -0.04 1.64 1.71 1x8mB1 LEU 2017 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 1x8mB1 LEU 2017 HD23 -0.03 -0.04 -0.04 -0.04 0.89 0.74 1x8mB1 ASP 2018 H 0.04 0.00 0.20 -0.55 8.40 8.08 1x8mB1 ASP 2018 HA 0.02 0.28 0.64 -0.75 4.63 4.82 1x8mB1 ASP 2018 HB2 0.02 -0.06 0.22 -0.04 2.71 2.85 1x8mB1 ASP 2018 HB3 0.02 0.14 0.14 -0.04 2.70 2.96 1x8mB1 THR 2019 H 0.02 0.17 0.18 -0.55 8.28 8.10 1x8mB1 THR 2019 HA 0.02 0.18 0.42 -0.75 4.39 4.25 1x8mB1 THR 2019 HB 0.02 -0.08 0.20 -0.04 4.32 4.42 1x8mB1 THR 2019 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 1x8mB1 GLN 2020 H 0.03 0.10 -0.01 -0.55 8.47 8.04 1x8mB1 GLN 2020 HA 0.03 0.11 0.42 -0.75 4.36 4.17 1x8mB1 GLN 2020 HB2 0.02 0.01 0.12 -0.04 2.15 2.26 1x8mB1 GLN 2020 HB3 0.02 -0.00 0.03 -0.04 2.02 2.03 1x8mB1 GLN 2020 HG2 0.02 0.03 0.01 -0.04 2.40 2.41 1x8mB1 GLN 2020 HG3 0.02 0.02 -0.04 -0.04 2.39 2.35 1x8mB1 GLN 2020 HE21 0.01 0.03 0.01 -0.04 6.97 6.99 1x8mB1 GLN 2020 HE22 0.01 -0.00 0.02 -0.04 7.69 7.68 1x8mB1 GLY 2021 H 0.03 -0.01 -0.42 -0.55 8.43 7.49 1x8mB1 GLY 2021 HA2 0.02 0.06 0.38 -0.51 4.01 3.97 1x8mB1 GLY 2021 HA3 0.03 -0.02 0.28 -0.51 4.01 3.80 1x8mB1 LEU 2022 H 0.08 0.63 -0.14 -0.55 8.37 8.39 1x8mB1 LEU 2022 HA 0.30 0.01 0.42 -0.75 4.35 4.32 1x8mB1 LEU 2022 HB2 0.10 0.12 0.13 -0.04 1.64 1.94 1x8mB1 LEU 2022 HB3 0.19 -0.04 -0.04 -0.04 1.64 1.71 1x8mB1 LEU 2022 HG 0.11 0.04 -0.12 -0.04 1.64 1.62 1x8mB1 LEU 2022 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.81 1x8mB1 LEU 2022 HD23 0.24 0.00 -0.03 -0.04 0.89 1.06 1x8mB1 ARG 2023 H 0.07 0.42 -0.17 -0.55 8.46 8.23 1x8mB1 ARG 2023 HA 0.09 0.00 0.44 -0.75 4.34 4.12 1x8mB1 ARG 2023 HB2 0.04 0.06 0.20 -0.04 1.90 2.16 1x8mB1 ARG 2023 HB3 0.04 -0.02 0.03 -0.04 1.80 1.81 1x8mB1 ARG 2023 HG2 0.05 -0.02 0.05 -0.04 1.67 1.70 1x8mB1 ARG 2023 HG3 0.05 0.23 0.07 -0.04 1.67 1.97 1x8mB1 ARG 2023 HD2 0.03 -0.08 -0.04 -0.04 3.22 3.09 1x8mB1 ARG 2023 HD3 0.03 -0.00 0.01 -0.04 3.22 3.21 1x8mB1 ASN 2024 H 0.02 0.55 -0.07 -0.55 8.53 8.49 1x8mB1 ASN 2024 HA 0.00 0.02 0.38 -0.75 4.76 4.41 1x8mB1 ASN 2024 HB2 -0.01 0.07 0.15 -0.04 2.88 3.05 1x8mB1 ASN 2024 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.75 1x8mB1 ASN 2024 HD21 0.01 -0.08 -0.03 -0.04 7.03 6.89 1x8mB1 ASN 2024 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.65 1x8mB1 GLU 2025 H -0.09 0.27 -0.33 -0.55 8.60 7.91 1x8mB1 GLU 2025 HA -0.20 0.11 0.78 -0.75 4.29 4.23 1x8mB1 GLU 2025 HB2 -0.79 0.04 0.17 -0.04 2.09 1.48 1x8mB1 GLU 2025 HB3 -0.92 -0.05 0.03 -0.04 1.99 1.00 1x8mB1 GLU 2025 HG2 -0.15 0.11 0.03 -0.04 2.34 2.29 1x8mB1 GLU 2025 HG3 -0.26 -0.09 -0.01 -0.04 2.34 1.94 1x8mB1 PHE 2026 H -0.01 0.49 0.13 -0.55 8.34 8.40 1x8mB1 PHE 2026 HA 0.02 0.17 0.98 -0.75 4.62 5.04 1x8mB1 PHE 2026 HB2 0.02 0.02 0.06 -0.04 3.15 3.20 1x8mB1 PHE 2026 HB3 0.00 0.04 0.20 -0.04 3.06 3.26 1x8mB1 PHE 2026 HD2 0.02 0.16 0.10 -0.04 7.28 7.52 1x8mB1 PHE 2026 HE2 0.07 -0.06 0.02 -0.04 7.38 7.36 1x8mB1 PHE 2026 HZ 0.25 -0.09 -0.02 -0.04 7.32 7.42 1x8mB1 LEU 2027 H 0.10 0.43 0.16 -0.55 8.37 8.51 1x8mB1 LEU 2027 HA 0.07 0.22 0.83 -0.75 4.35 4.71 1x8mB1 LEU 2027 HB2 0.07 -0.09 0.22 -0.04 1.64 1.81 1x8mB1 LEU 2027 HB3 0.04 -0.03 0.02 -0.04 1.64 1.63 1x8mB1 LEU 2027 HG 0.03 -0.02 -0.05 -0.04 1.64 1.55 1x8mB1 LEU 2027 HD13 0.03 -0.04 -0.05 -0.04 0.93 0.83 1x8mB1 LEU 2027 HD23 0.03 0.04 -0.11 -0.04 0.89 0.81 1x8mB1 VAL 2028 H 0.05 0.65 0.24 -0.55 8.24 8.63 1x8mB1 VAL 2028 HA 0.03 0.15 0.73 -0.75 4.13 4.29 1x8mB1 VAL 2028 HB 0.07 -0.12 0.15 -0.04 2.12 2.18 1x8mB1 VAL 2028 HG13 0.01 -0.02 -0.26 -0.04 0.97 0.66 1x8mB1 VAL 2028 HG23 0.03 0.03 -0.24 -0.04 0.95 0.73 1x8mB1 GLU 2029 H 0.03 0.22 -0.09 -0.55 8.60 8.21 1x8mB1 GLU 2029 HA 0.03 0.07 0.41 -0.75 4.29 4.05 1x8mB1 GLU 2029 HB2 0.02 0.04 0.06 -0.04 2.09 2.17 1x8mB1 GLU 2029 HB3 0.02 -0.04 0.08 -0.04 1.99 2.00 1x8mB1 GLU 2029 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.23 1x8mB1 GLU 2029 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 1x8mB1 LYS 2030 H 0.02 0.11 -0.09 -0.55 8.42 7.91 1x8mB1 LYS 2030 HA 0.03 0.25 1.01 -0.75 4.32 4.86 1x8mB1 LYS 2030 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 1x8mB1 LYS 2030 HB3 0.03 0.02 -0.12 -0.04 1.79 1.68 1x8mB1 LYS 2030 HG2 0.03 0.08 -0.09 -0.04 1.46 1.43 1x8mB1 LYS 2030 HG3 0.02 -0.10 -0.27 -0.04 1.46 1.07 1x8mB1 LYS 2030 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1x8mB1 LYS 2030 HD3 0.02 0.00 -0.05 -0.04 1.68 1.61 1x8mB1 LYS 2030 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1x8mB1 LYS 2030 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.89 1x8mB1 VAL 2031 H -0.01 0.32 0.13 -0.55 8.24 8.13 1x8mB1 VAL 2031 HA -0.13 0.10 0.67 -0.75 4.13 4.02 1x8mB1 VAL 2031 HB -0.32 0.08 -0.01 -0.04 2.12 1.84 1x8mB1 VAL 2031 HG13 -0.90 -0.05 -0.29 -0.04 0.97 -0.30 1x8mB1 VAL 2031 HG23 0.16 0.03 -0.25 -0.04 0.95 0.85 1x8mB1 PHE 2032 H 0.04 0.17 0.04 -0.55 8.34 8.03 1x8mB1 PHE 2032 HA 0.04 0.15 0.86 -0.75 4.62 4.91 1x8mB1 PHE 2032 HB2 0.07 0.04 0.08 -0.04 3.15 3.30 1x8mB1 PHE 2032 HB3 0.04 0.01 -0.14 -0.04 3.06 2.93 1x8mB1 PHE 2032 HD2 0.08 0.03 -0.17 -0.04 7.28 7.19 1x8mB1 PHE 2032 HE2 0.08 0.12 -0.20 -0.04 7.38 7.33 1x8mB1 PHE 2032 HZ -0.15 0.06 -0.39 -0.04 7.32 6.80 1x8mB1 VAL 2033 H 0.18 0.28 -0.07 -0.55 8.24 8.07 1x8mB1 VAL 2033 HA 0.08 0.14 0.80 -0.75 4.13 4.39 1x8mB1 VAL 2033 HB 0.03 -0.02 -0.12 -0.04 2.12 1.98 1x8mB1 VAL 2033 HG13 0.01 0.04 -0.13 -0.04 0.97 0.86 1x8mB1 VAL 2033 HG23 0.04 0.01 -0.34 -0.04 0.95 0.61 1x8mB1 ALA 2034 H 0.05 0.13 0.06 -0.55 8.40 8.10 1x8mB1 ALA 2034 HA 0.04 0.19 0.44 -0.75 4.34 4.25 1x8mB1 ALA 2034 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 1x8mB1 ASP 2035 H 0.04 0.31 0.34 -0.55 8.40 8.55 1x8mB1 ASP 2035 HA 0.05 -0.09 0.31 -0.75 4.63 4.15 1x8mB1 ASP 2035 HB2 0.02 0.20 -0.06 -0.04 2.71 2.83 1x8mB1 ASP 2035 HB3 0.03 0.03 0.21 -0.04 2.70 2.93 1x8mB1 GLU 2036 H 0.05 0.37 -0.25 -0.55 8.60 8.22 1x8mB1 GLU 2036 HA -0.00 0.11 0.73 -0.75 4.29 4.38 1x8mB1 GLU 2036 HB2 -0.02 0.01 -0.16 -0.04 2.09 1.88 1x8mB1 GLU 2036 HB3 -0.14 -0.04 0.13 -0.04 1.99 1.90 1x8mB1 GLU 2036 HG2 -0.04 0.06 -0.09 -0.04 2.34 2.23 1x8mB1 GLU 2036 HG3 -0.01 0.30 -0.36 -0.04 2.34 2.23 1x8mB1 TYR 2037 H -0.32 0.24 0.19 -0.55 8.29 7.85 1x8mB1 TYR 2037 HA 0.04 0.31 1.11 -0.75 4.56 5.27 1x8mB1 TYR 2037 HB2 -0.04 0.10 0.05 -0.04 3.06 3.12 1x8mB1 TYR 2037 HB3 -0.02 -0.10 -0.12 -0.04 2.98 2.69 1x8mB1 TYR 2037 HD2 -0.01 0.09 -0.35 -0.04 7.15 6.83 1x8mB1 TYR 2037 HE2 -0.06 -0.00 -0.06 -0.04 6.85 6.69 1x8mB1 THR 2038 H 0.21 0.64 0.42 -0.55 8.28 9.00 1x8mB1 THR 2038 HA 0.03 0.13 0.84 -0.75 4.39 4.64 1x8mB1 THR 2038 HB 0.02 -0.23 0.37 -0.04 4.32 4.44 1x8mB1 THR 2038 HG23 -0.02 0.02 0.01 -0.04 1.22 1.18 1x8mB1 MET 2039 H 0.07 0.21 0.15 -0.55 8.47 8.36 1x8mB1 MET 2039 HA 0.12 0.26 0.68 -0.75 4.52 4.82 1x8mB1 MET 2039 HB2 0.29 0.08 -0.31 -0.04 2.15 2.17 1x8mB1 MET 2039 HB3 0.23 -0.04 -0.03 -0.04 2.03 2.15 1x8mB1 MET 2039 HG2 0.12 -0.04 -0.22 -0.04 2.63 2.45 1x8mB1 MET 2039 HG3 0.15 0.05 -0.17 -0.04 2.56 2.54 1x8mB1 MET 2039 HE3 0.05 0.01 -0.17 -0.04 2.10 1.95 1x8mB1 VAL 2040 H 0.01 0.76 0.36 -0.55 8.24 8.81 1x8mB1 VAL 2040 HA 0.06 0.30 1.02 -0.75 4.13 4.75 1x8mB1 VAL 2040 HB -0.02 -0.09 0.11 -0.04 2.12 2.08 1x8mB1 VAL 2040 HG13 0.02 0.01 -0.19 -0.04 0.97 0.78 1x8mB1 VAL 2040 HG23 0.01 -0.02 -0.13 -0.04 0.95 0.77 1x8mB1 TYR 2041 H 0.15 0.85 0.33 -0.55 8.29 9.06 1x8mB1 TYR 2041 HA -0.02 0.16 0.92 -0.75 4.56 4.87 1x8mB1 TYR 2041 HB2 -0.01 -0.02 -0.10 -0.04 3.06 2.88 1x8mB1 TYR 2041 HB3 -0.05 -0.02 0.09 -0.04 2.98 2.96 1x8mB1 TYR 2041 HD2 -0.17 -0.07 -0.32 -0.04 7.15 6.55 1x8mB1 TYR 2041 HE2 -0.42 -0.04 -0.15 -0.04 6.85 6.20 1x8mB1 SER 2042 H -0.28 0.75 0.23 -0.55 8.46 8.60 1x8mB1 SER 2042 HA 0.03 0.28 1.09 -0.75 4.49 5.13 1x8mB1 SER 2042 HB2 -0.01 0.04 -0.01 -0.04 3.95 3.93 1x8mB1 SER 2042 HB3 -0.08 0.15 0.16 -0.04 3.93 4.11 1x8mB1 HIS 2043 H 0.17 0.74 0.27 -0.55 8.41 9.04 1x8mB1 HIS 2043 HA 0.12 0.09 0.41 -0.75 4.63 4.50 1x8mB1 HIS 2043 HB2 0.11 -0.05 0.22 -0.04 3.26 3.49 1x8mB1 HIS 2043 HB3 0.11 -0.05 0.15 -0.04 3.20 3.37 1x8mB1 HIS 2043 HD2 0.13 0.03 -0.17 -0.04 6.97 6.91 1x8mB1 HIS 2043 HE1 0.07 0.03 -0.02 -0.04 7.75 7.79 1x8mB1 ILE 2044 H 0.06 0.14 -0.65 -0.55 8.25 7.25 1x8mB1 ILE 2044 HA 0.09 0.06 0.64 -0.75 4.18 4.21 1x8mB1 ILE 2044 HB 0.03 0.07 0.08 -0.04 1.89 2.03 1x8mB1 ILE 2044 HG12 0.12 -0.05 -0.02 -0.04 1.49 1.50 1x8mB1 ILE 2044 HG13 0.10 -0.01 -0.09 -0.04 1.21 1.18 1x8mB1 ILE 2044 HG23 0.03 -0.00 -0.04 -0.04 0.93 0.88 1x8mB1 ILE 2044 HD13 0.09 -0.00 -0.02 -0.04 0.88 0.92 1x8mB1 ASP 2045 H 0.06 0.25 0.17 -0.55 8.40 8.33 1x8mB1 ASP 2045 HA 0.03 0.02 0.30 -0.75 4.63 4.23 1x8mB1 ASP 2045 HB2 -0.01 0.22 -0.02 -0.04 2.71 2.87 1x8mB1 ASP 2045 HB3 -0.00 -0.02 0.15 -0.04 2.70 2.79 1x8mB1 ARG 2046 H -0.04 0.03 -0.74 -0.55 8.46 7.15 1x8mB1 ARG 2046 HA -0.44 0.22 0.23 -0.75 4.34 3.59 1x8mB1 ARG 2046 HB2 -0.04 0.05 -0.30 -0.04 1.90 1.57 1x8mB1 ARG 2046 HB3 -0.14 -0.01 0.15 -0.04 1.80 1.76 1x8mB1 ARG 2046 HG2 0.15 0.01 -0.02 -0.04 1.67 1.76 1x8mB1 ARG 2046 HG3 0.07 -0.05 -0.05 -0.04 1.67 1.59 1x8mB1 ARG 2046 HD2 0.09 -0.04 -0.07 -0.04 3.22 3.16 1x8mB1 ARG 2046 HD3 0.10 0.03 -0.03 -0.04 3.22 3.27 1x8mB1 ILE 2047 H -0.16 0.20 -0.27 -0.55 8.25 7.47 1x8mB1 ILE 2047 HA -0.12 0.24 0.78 -0.75 4.18 4.33 1x8mB1 ILE 2047 HB -0.08 -0.04 0.02 -0.04 1.89 1.74 1x8mB1 ILE 2047 HG12 -0.05 0.10 -0.11 -0.04 1.49 1.39 1x8mB1 ILE 2047 HG13 -0.03 -0.08 -0.13 -0.04 1.21 0.93 1x8mB1 ILE 2047 HG23 -0.07 -0.03 -0.20 -0.04 0.93 0.59 1x8mB1 ILE 2047 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 1x8mB1 ILE 2048 H -0.07 0.55 0.42 -0.55 8.25 8.60 1x8mB1 ILE 2048 HA -0.09 0.32 1.18 -0.75 4.18 4.83 1x8mB1 ILE 2048 HB 0.11 -0.00 -0.04 -0.04 1.89 1.92 1x8mB1 ILE 2048 HG12 0.40 -0.06 -0.15 -0.04 1.49 1.64 1x8mB1 ILE 2048 HG13 0.30 -0.11 -0.23 -0.04 1.21 1.13 1x8mB1 ILE 2048 HG23 0.02 0.04 -0.11 -0.04 0.93 0.84 1x8mB1 ILE 2048 HD13 0.23 0.02 -0.22 -0.04 0.88 0.86 1x8mB1 VAL 2049 H -0.07 0.71 0.40 -0.55 8.24 8.73 1x8mB1 VAL 2049 HA -0.47 0.28 1.08 -0.75 4.13 4.26 1x8mB1 VAL 2049 HB -0.10 -0.02 0.00 -0.04 2.12 1.96 1x8mB1 VAL 2049 HG13 -0.17 0.01 -0.08 -0.04 0.97 0.69 1x8mB1 VAL 2049 HG23 -0.08 0.00 -0.26 -0.04 0.95 0.56 1x8mB1 GLY 2050 H -1.06 0.51 0.32 -0.55 8.43 7.65 1x8mB1 GLY 2050 HA2 -0.26 -0.01 0.28 -0.51 4.01 3.51 1x8mB1 GLY 2050 HA3 -0.30 0.34 0.32 -0.51 4.01 3.86 1x8mB1 GLY 2051 H -0.02 0.16 0.36 -0.55 8.43 8.39 1x8mB1 GLY 2051 HA2 0.08 0.31 1.03 -0.51 4.01 4.92 1x8mB1 GLY 2051 HA3 -0.17 0.05 0.29 -0.51 4.01 3.67 1x8mB1 ILE 2052 H 0.42 0.49 0.23 -0.55 8.25 8.84 1x8mB1 ILE 2052 HA 0.16 0.28 0.95 -0.75 4.18 4.82 1x8mB1 ILE 2052 HB -0.24 -0.07 0.10 -0.04 1.89 1.64 1x8mB1 ILE 2052 HG12 -0.02 0.04 -0.06 -0.04 1.49 1.40 1x8mB1 ILE 2052 HG13 0.02 -0.06 -0.83 -0.04 1.21 0.29 1x8mB1 ILE 2052 HG23 -0.01 0.00 -0.14 -0.04 0.93 0.74 1x8mB1 ILE 2052 HD13 -1.11 -0.01 -0.21 -0.04 0.88 -0.49 1x8mB1 MET 2053 H 0.12 0.37 0.05 -0.55 8.47 8.46 1x8mB1 MET 2053 HA -0.08 0.42 0.96 -0.75 4.52 5.07 1x8mB1 MET 2053 HB2 -0.24 -0.05 -0.15 -0.04 2.15 1.66 1x8mB1 MET 2053 HB3 0.04 -0.06 -0.09 -0.04 2.03 1.88 1x8mB1 MET 2053 HG2 -0.06 -0.05 -0.21 -0.04 2.63 2.26 1x8mB1 MET 2053 HG3 -0.24 0.16 -0.14 -0.04 2.56 2.30 1x8mB1 MET 2053 HE3 -0.06 0.02 -0.12 -0.04 2.10 1.90 1x8mB1 PRO 2054 HA 0.07 -0.11 0.55 -0.51 4.44 4.43 1x8mB1 PRO 2054 HB2 0.10 0.23 0.06 -0.04 2.28 2.63 1x8mB1 PRO 2054 HB3 0.14 0.00 -0.09 -0.04 2.02 2.04 1x8mB1 PRO 2054 HG2 0.15 -0.05 0.05 -0.04 2.03 2.14 1x8mB1 PRO 2054 HG3 0.31 -0.01 -0.32 -0.04 2.03 1.97 1x8mB1 PRO 2054 HD2 0.13 0.28 0.06 -0.04 3.68 4.11 1x8mB1 PRO 2054 HD3 0.25 0.09 -0.28 -0.04 3.65 3.67 1x8mB1 ILE 2055 H 0.04 -0.08 0.26 -0.55 8.25 7.92 1x8mB1 ILE 2055 HA 0.02 0.25 1.07 -0.75 4.18 4.76 1x8mB1 ILE 2055 HB 0.02 -0.13 0.23 -0.04 1.89 1.96 1x8mB1 ILE 2055 HG12 -0.01 0.11 -0.09 -0.04 1.49 1.46 1x8mB1 ILE 2055 HG13 0.01 0.01 -0.31 -0.04 1.21 0.88 1x8mB1 ILE 2055 HG23 0.01 0.04 -0.03 -0.04 0.93 0.90 1x8mB1 ILE 2055 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 1x8mB1 THR 2056 H 0.02 0.06 0.23 -0.55 8.28 8.05 1x8mB1 THR 2056 HA 0.02 0.19 0.76 -0.75 4.39 4.60 1x8mB1 THR 2056 HB 0.01 0.03 0.15 -0.04 4.32 4.47 1x8mB1 THR 2056 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 1x8mB1 LYS 2057 H 0.03 -0.16 0.01 -0.55 8.42 7.75 1x8mB1 LYS 2057 HA 0.03 0.22 0.80 -0.75 4.32 4.61 1x8mB1 LYS 2057 HB2 0.02 -0.02 -0.05 -0.04 1.87 1.79 1x8mB1 LYS 2057 HB3 0.04 -0.04 0.07 -0.04 1.79 1.82 1x8mB1 LYS 2057 HG2 0.04 0.25 0.29 -0.04 1.46 1.99 1x8mB1 LYS 2057 HG3 0.03 -0.01 0.15 -0.04 1.46 1.59 1x8mB1 LYS 2057 HD2 0.03 0.12 0.11 -0.04 1.69 1.91 1x8mB1 LYS 2057 HD3 0.02 -0.02 0.09 -0.04 1.68 1.73 1x8mB1 LYS 2057 HE2 0.02 -0.01 0.03 -0.04 2.99 2.98 1x8mB1 LYS 2057 HE3 0.02 -0.09 0.01 -0.04 2.99 2.89 1x8mB1 THR 2058 H 0.04 0.24 0.23 -0.55 8.28 8.24 1x8mB1 THR 2058 HA 0.08 0.19 0.87 -0.75 4.39 4.78 1x8mB1 THR 2058 HB 0.03 -0.04 -0.00 -0.04 4.32 4.26 1x8mB1 THR 2058 HG23 0.03 -0.01 -0.26 -0.04 1.22 0.94 1x8mB1 VAL 2059 H 0.14 0.75 0.31 -0.55 8.24 8.88 1x8mB1 VAL 2059 HA 0.11 0.20 0.98 -0.75 4.13 4.67 1x8mB1 VAL 2059 HB 0.21 -0.04 -0.02 -0.04 2.12 2.23 1x8mB1 VAL 2059 HG13 0.21 0.04 -0.28 -0.04 0.97 0.90 1x8mB1 VAL 2059 HG23 0.11 0.04 -0.42 -0.04 0.95 0.64 1x8mB1 SER 2060 H 0.11 0.24 0.16 -0.55 8.46 8.42 1x8mB1 SER 2060 HA 0.06 0.35 1.22 -0.75 4.49 5.36 1x8mB1 SER 2060 HB2 0.02 -0.02 -0.01 -0.04 3.95 3.90 1x8mB1 SER 2060 HB3 -0.01 -0.02 -0.06 -0.04 3.93 3.80 1x8mB1 VAL 2061 H -0.02 0.63 0.33 -0.55 8.24 8.64 1x8mB1 VAL 2061 HA -0.20 0.09 0.80 -0.75 4.13 4.06 1x8mB1 VAL 2061 HB -0.37 0.09 -0.17 -0.04 2.12 1.62 1x8mB1 VAL 2061 HG13 0.12 0.03 -0.03 -0.04 0.97 1.05 1x8mB1 VAL 2061 HG23 -0.79 0.00 -0.07 -0.04 0.95 0.06 1x8mB1 GLY 2062 H -0.08 0.03 0.03 -0.55 8.43 7.86 1x8mB1 GLY 2062 HA2 0.11 0.15 0.49 -0.51 4.01 4.25 1x8mB1 GLY 2062 HA3 0.02 0.09 0.61 -0.51 4.01 4.23 1x8mB1 GLY 2063 H 0.03 0.19 0.20 -0.55 8.43 8.30 1x8mB1 GLY 2063 HA2 0.11 0.36 0.70 -0.51 4.01 4.67 1x8mB1 GLY 2063 HA3 0.05 0.10 0.43 -0.51 4.01 4.08 1x8mB1 GLU 2064 H 0.01 0.08 0.05 -0.55 8.60 8.20 1x8mB1 GLU 2064 HA 0.01 0.16 0.42 -0.75 4.29 4.13 1x8mB1 GLU 2064 HB2 0.02 -0.05 0.07 -0.04 2.09 2.09 1x8mB1 GLU 2064 HB3 0.02 0.10 0.03 -0.04 1.99 2.10 1x8mB1 GLU 2064 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 1x8mB1 GLU 2064 HG3 0.01 -0.08 0.07 -0.04 2.34 2.30 1x8mB1 VAL 2065 H -0.05 -0.12 -0.37 -0.55 8.24 7.16 1x8mB1 VAL 2065 HA -0.06 0.17 0.46 -0.75 4.13 3.95 1x8mB1 VAL 2065 HB -0.26 -0.14 0.06 -0.04 2.12 1.74 1x8mB1 VAL 2065 HG13 -0.65 0.04 -0.20 -0.04 0.97 0.12 1x8mB1 VAL 2065 HG23 -0.38 0.02 0.02 -0.04 0.95 0.56 1x8mB1 GLY 2066 H 0.02 0.25 -0.18 -0.55 8.43 7.97 1x8mB1 GLY 2066 HA2 0.06 0.04 0.07 -0.51 4.01 3.67 1x8mB1 GLY 2066 HA3 0.05 0.03 -0.11 -0.51 4.01 3.47 1x8mB1 LYS 2067 H 0.01 0.26 -0.46 -0.55 8.42 7.68 1x8mB1 LYS 2067 HA 0.01 0.07 0.38 -0.75 4.32 4.01 1x8mB1 LYS 2067 HB2 0.01 0.16 0.11 -0.04 1.87 2.11 1x8mB1 LYS 2067 HB3 0.00 -0.03 0.00 -0.04 1.79 1.72 1x8mB1 LYS 2067 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1x8mB1 LYS 2067 HG3 0.02 0.23 0.08 -0.04 1.46 1.75 1x8mB1 LYS 2067 HD2 0.01 -0.00 0.06 -0.04 1.69 1.72 1x8mB1 LYS 2067 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1x8mB1 LYS 2067 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1x8mB1 LYS 2067 HE3 0.02 -0.06 -0.13 -0.04 2.99 2.78 1x8mB1 GLN 2068 H -0.01 0.27 -0.22 -0.55 8.47 7.97 1x8mB1 GLN 2068 HA -0.02 0.02 0.33 -0.75 4.36 3.94 1x8mB1 GLN 2068 HB2 -0.02 0.15 0.07 -0.04 2.15 2.31 1x8mB1 GLN 2068 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.95 1x8mB1 GLN 2068 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.36 1x8mB1 GLN 2068 HG3 0.00 0.10 0.13 -0.04 2.39 2.59 1x8mB1 GLN 2068 HE21 0.08 0.01 -0.05 -0.04 6.97 6.97 1x8mB1 GLN 2068 HE22 0.05 -0.03 -0.03 -0.04 7.69 7.64 1x8mB1 LEU 2069 H 0.00 0.23 -0.58 -0.55 8.37 7.48 1x8mB1 LEU 2069 HA -0.03 0.13 0.67 -0.75 4.35 4.36 1x8mB1 LEU 2069 HB2 0.06 0.00 -0.06 -0.04 1.64 1.60 1x8mB1 LEU 2069 HB3 0.08 -0.02 0.02 -0.04 1.64 1.68 1x8mB1 LEU 2069 HG 0.05 0.03 -0.18 -0.04 1.64 1.49 1x8mB1 LEU 2069 HD13 0.28 -0.03 -0.15 -0.04 0.93 0.99 1x8mB1 LEU 2069 HD23 0.13 0.02 -0.15 -0.04 0.89 0.85 1x8mB1 GLY 2070 H -0.01 0.48 -0.29 -0.55 8.43 8.06 1x8mB1 GLY 2070 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 1x8mB1 GLY 2070 HA3 -0.01 0.02 0.48 -0.51 4.01 3.99 1x8mB1 VAL 2071 H -0.01 0.71 -0.01 -0.55 8.24 8.38 1x8mB1 VAL 2071 HA -0.04 0.14 0.65 -0.75 4.13 4.12 1x8mB1 VAL 2071 HB -0.17 -0.17 0.04 -0.04 2.12 1.77 1x8mB1 VAL 2071 HG13 -0.05 0.04 -0.28 -0.04 0.97 0.64 1x8mB1 VAL 2071 HG23 -0.04 -0.02 -0.29 -0.04 0.95 0.56 1x8mB1 SER 2072 H -0.10 0.15 0.08 -0.55 8.46 8.04 1x8mB1 SER 2072 HA 0.05 0.08 0.37 -0.75 4.49 4.24 1x8mB1 SER 2072 HB2 0.11 -0.02 0.09 -0.04 3.95 4.10 1x8mB1 SER 2072 HB3 0.24 -0.01 0.02 -0.04 3.93 4.13 1x8mB1 TYR 2073 H -0.41 0.16 -0.09 -0.55 8.29 7.40 1x8mB1 TYR 2073 HA 0.03 0.19 0.62 -0.75 4.56 4.64 1x8mB1 TYR 2073 HB2 0.02 0.07 -0.05 -0.04 3.06 3.06 1x8mB1 TYR 2073 HB3 0.00 0.03 -0.18 -0.04 2.98 2.80 1x8mB1 TYR 2073 HD2 -0.01 -0.00 -0.29 -0.04 7.15 6.81 1x8mB1 TYR 2073 HE2 -0.03 0.03 -0.30 -0.04 6.85 6.51 1x8mB1 PHE 2074 H 0.24 0.56 0.18 -0.55 8.34 8.77 1x8mB1 PHE 2074 HA -0.05 0.07 0.20 -0.75 4.62 4.08 1x8mB1 PHE 2074 HB2 -0.06 -0.09 0.04 -0.04 3.15 3.01 1x8mB1 PHE 2074 HB3 -0.03 -0.04 -0.04 -0.04 3.06 2.91 1x8mB1 PHE 2074 HD2 -0.10 -0.01 -0.15 -0.04 7.28 6.97 1x8mB1 PHE 2074 HE2 -0.20 0.04 -0.19 -0.04 7.38 6.99 1x8mB1 PHE 2074 HZ -0.07 0.05 -0.21 -0.04 7.32 7.05 1x8mB1 LEU 2075 H 0.11 0.16 -0.27 -0.55 8.37 7.83 1x8mB1 LEU 2075 HA -0.29 0.14 0.57 -0.75 4.35 4.02 1x8mB1 LEU 2075 HB2 -0.02 0.16 -0.01 -0.04 1.64 1.74 1x8mB1 LEU 2075 HB3 -0.18 0.22 0.03 -0.04 1.64 1.67 1x8mB1 LEU 2075 HG -0.22 -0.11 -0.19 -0.04 1.64 1.07 1x8mB1 LEU 2075 HD13 -0.21 0.02 -0.17 -0.04 0.93 0.52 1x8mB1 LEU 2075 HD23 -0.80 0.01 -0.47 -0.04 0.89 -0.41 1x8mB1 GLU 2076 H -0.36 0.66 -0.43 -0.55 8.60 7.93 1x8mB1 GLU 2076 HA -0.58 0.04 0.37 -0.75 4.29 3.36 1x8mB1 GLU 2076 HB2 -1.12 -0.10 0.12 -0.04 2.09 0.96 1x8mB1 GLU 2076 HB3 -0.37 0.05 0.04 -0.04 1.99 1.67 1x8mB1 GLU 2076 HG2 -0.24 0.08 -0.01 -0.04 2.34 2.13 1x8mB1 GLU 2076 HG3 -0.63 -0.01 0.05 -0.04 2.34 1.71 1x8mB1 ARG 2077 H -0.16 0.16 -0.19 -0.55 8.46 7.72 1x8mB1 ARG 2077 HA -0.05 0.26 0.77 -0.75 4.34 4.56 1x8mB1 ARG 2077 HB2 -0.04 0.02 0.07 -0.04 1.90 1.90 1x8mB1 ARG 2077 HB3 -0.00 0.02 0.19 -0.04 1.80 1.97 1x8mB1 ARG 2077 HG2 -0.11 -0.12 -0.61 -0.04 1.67 0.80 1x8mB1 ARG 2077 HG3 -0.05 0.02 -0.08 -0.04 1.67 1.51 1x8mB1 ARG 2077 HD2 -0.03 0.10 0.04 -0.04 3.22 3.29 1x8mB1 ARG 2077 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.05 1x8mB1 ARG 2078 H -0.13 0.25 -0.23 -0.55 8.46 7.79 1x8mB1 ARG 2078 HA -0.10 0.11 0.90 -0.75 4.34 4.50 1x8mB1 ARG 2078 HB2 -0.30 -0.06 -0.12 -0.04 1.90 1.38 1x8mB1 ARG 2078 HB3 -0.24 0.08 -0.09 -0.04 1.80 1.50 1x8mB1 ARG 2078 HG2 -0.07 0.04 -0.28 -0.04 1.67 1.31 1x8mB1 ARG 2078 HG3 -0.08 -0.14 -0.65 -0.04 1.67 0.76 1x8mB1 ARG 2078 HD2 -0.04 0.11 -0.12 -0.04 3.22 3.13 1x8mB1 ARG 2078 HD3 -0.13 -0.04 -0.23 -0.04 3.22 2.78 1x8mB1 GLU 2079 H -0.14 0.69 0.30 -0.55 8.60 8.90 1x8mB1 GLU 2079 HA -0.28 0.26 0.90 -0.75 4.29 4.41 1x8mB1 GLU 2079 HB2 -0.11 0.06 0.06 -0.04 2.09 2.07 1x8mB1 GLU 2079 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.92 1x8mB1 GLU 2079 HG2 -0.03 0.22 0.04 -0.04 2.34 2.53 1x8mB1 GLU 2079 HG3 0.02 -0.01 -0.07 -0.04 2.34 2.23 1x8mB1 LEU 2080 H -0.47 0.68 0.32 -0.55 8.37 8.35 1x8mB1 LEU 2080 HA -0.17 0.24 1.10 -0.75 4.35 4.76 1x8mB1 LEU 2080 HB2 -0.35 -0.01 -0.15 -0.04 1.64 1.09 1x8mB1 LEU 2080 HB3 -0.28 -0.06 0.09 -0.04 1.64 1.35 1x8mB1 LEU 2080 HG -0.06 0.02 -0.34 -0.04 1.64 1.21 1x8mB1 LEU 2080 HD13 -0.11 0.04 -0.18 -0.04 0.93 0.63 1x8mB1 LEU 2080 HD23 -0.02 -0.02 -0.19 -0.04 0.89 0.61 1x8mB1 GLY 2081 H -0.03 0.80 0.38 -0.55 8.43 9.04 1x8mB1 GLY 2081 HA2 -0.19 0.18 1.06 -0.51 4.01 4.54 1x8mB1 GLY 2081 HA3 0.03 -0.03 0.35 -0.51 4.01 3.85 1x8mB1 VAL 2082 H 0.24 0.68 0.32 -0.55 8.24 8.93 1x8mB1 VAL 2082 HA 0.11 0.41 1.31 -0.75 4.13 5.20 1x8mB1 VAL 2082 HB 0.15 -0.05 0.04 -0.04 2.12 2.21 1x8mB1 VAL 2082 HG13 0.24 -0.00 -0.28 -0.04 0.97 0.89 1x8mB1 VAL 2082 HG23 0.12 -0.01 -0.32 -0.04 0.95 0.69 1x8mB1 ILE 2083 H 0.08 0.70 0.34 -0.55 8.25 8.82 1x8mB1 ILE 2083 HA -0.07 0.24 0.93 -0.75 4.18 4.53 1x8mB1 ILE 2083 HB -0.12 -0.03 0.06 -0.04 1.89 1.76 1x8mB1 ILE 2083 HG12 -0.71 0.07 -0.15 -0.04 1.49 0.66 1x8mB1 ILE 2083 HG13 -0.22 -0.08 -0.54 -0.04 1.21 0.32 1x8mB1 ILE 2083 HG23 -0.39 0.02 -0.26 -0.04 0.93 0.26 1x8mB1 ILE 2083 HD13 -0.61 -0.02 -0.18 -0.04 0.88 0.03 1x8mB1 ASN 2084 H -0.01 0.66 0.20 -0.55 8.53 8.83 1x8mB1 ASN 2084 HA -0.16 0.10 0.76 -0.75 4.76 4.71 1x8mB1 ASN 2084 HB2 0.08 -0.04 -0.07 -0.04 2.88 2.81 1x8mB1 ASN 2084 HB3 -0.04 0.15 0.08 -0.04 2.79 2.94 1x8mB1 ASN 2084 HD21 -0.15 0.64 -0.30 -0.04 7.03 7.18 1x8mB1 ASN 2084 HD22 -0.03 0.14 -0.45 -0.04 7.74 7.36 1x8mB1 ILE 2085 H -0.23 0.81 0.45 -0.55 8.25 8.72 1x8mB1 ILE 2085 HA -0.32 0.12 0.77 -0.75 4.18 3.99 1x8mB1 ILE 2085 HB -0.15 0.13 0.17 -0.04 1.89 2.00 1x8mB1 ILE 2085 HG12 -1.20 -0.02 -0.04 -0.04 1.49 0.19 1x8mB1 ILE 2085 HG13 -1.19 -0.03 0.03 -0.04 1.21 -0.02 1x8mB1 ILE 2085 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.74 1x8mB1 ILE 2085 HD13 -0.49 0.05 -0.24 -0.04 0.88 0.16 1x8mB1 GLY 2086 H -0.26 -0.22 0.12 -0.55 8.43 7.53 1x8mB1 GLY 2086 HA2 0.01 0.17 0.65 -0.51 4.01 4.34 1x8mB1 GLY 2086 HA3 -0.17 0.07 0.45 -0.51 4.01 3.85 1x8mB1 GLY 2087 H -0.08 0.78 0.01 -0.55 8.43 8.59 1x8mB1 GLY 2087 HA2 -0.01 -0.01 0.48 -0.51 4.01 3.96 1x8mB1 GLY 2087 HA3 -0.03 0.40 0.35 -0.51 4.01 4.22 1x8mB1 ALA 2088 H 0.01 0.08 0.15 -0.55 8.40 8.09 1x8mB1 ALA 2088 HA 0.04 -0.00 0.46 -0.75 4.34 4.08 1x8mB1 ALA 2088 HB3 0.03 0.01 0.10 -0.04 1.41 1.50 1x8mB1 GLY 2089 H 0.09 0.47 0.25 -0.55 8.43 8.70 1x8mB1 GLY 2089 HA2 0.11 -0.11 0.80 -0.51 4.01 4.30 1x8mB1 GLY 2089 HA3 0.18 0.06 0.46 -0.51 4.01 4.20 1x8mB1 THR 2090 H 0.30 0.96 0.45 -0.55 8.28 9.45 1x8mB1 THR 2090 HA 0.13 0.15 1.10 -0.75 4.39 5.03 1x8mB1 THR 2090 HB 0.08 -0.05 -0.24 -0.04 4.32 4.08 1x8mB1 THR 2090 HG23 0.01 -0.03 -0.28 -0.04 1.22 0.88 1x8mB1 ILE 2091 H 0.04 0.65 0.29 -0.55 8.25 8.68 1x8mB1 ILE 2091 HA -0.34 0.40 0.99 -0.75 4.18 4.47 1x8mB1 ILE 2091 HB -0.41 0.02 -0.15 -0.04 1.89 1.31 1x8mB1 ILE 2091 HG12 -0.31 -0.05 -0.35 -0.04 1.49 0.75 1x8mB1 ILE 2091 HG13 -0.97 0.02 -0.21 -0.04 1.21 0.01 1x8mB1 ILE 2091 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1x8mB1 ILE 2091 HD13 -0.22 -0.01 -0.20 -0.04 0.88 0.42 1x8mB1 THR 2092 H -0.23 0.68 0.25 -0.55 8.28 8.43 1x8mB1 THR 2092 HA -0.05 0.32 0.97 -0.75 4.39 4.88 1x8mB1 THR 2092 HB -0.11 -0.05 0.09 -0.04 4.32 4.21 1x8mB1 THR 2092 HG23 -0.08 -0.03 -0.54 -0.04 1.22 0.53 1x8mB1 VAL 2093 H 0.02 0.74 0.20 -0.55 8.24 8.66 1x8mB1 VAL 2093 HA -0.10 0.21 0.93 -0.75 4.13 4.42 1x8mB1 VAL 2093 HB 0.15 0.05 0.18 -0.04 2.12 2.46 1x8mB1 VAL 2093 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.78 1x8mB1 VAL 2093 HG23 -0.04 0.02 -0.14 -0.04 0.95 0.74 1x8mB1 ASP 2094 H -0.08 0.65 0.31 -0.55 8.40 8.72 1x8mB1 ASP 2094 HA -0.08 0.00 0.37 -0.75 4.63 4.17 1x8mB1 ASP 2094 HB2 -0.06 0.15 -0.02 -0.04 2.71 2.75 1x8mB1 ASP 2094 HB3 -0.07 0.05 0.25 -0.04 2.70 2.89 1x8mB1 GLY 2095 H -0.07 0.09 -0.36 -0.55 8.43 7.54 1x8mB1 GLY 2095 HA2 -0.06 -0.02 0.22 -0.51 4.01 3.64 1x8mB1 GLY 2095 HA3 -0.06 0.17 0.48 -0.51 4.01 4.09 1x8mB1 GLN 2096 H -0.08 0.55 -0.65 -0.55 8.47 7.75 1x8mB1 GLN 2096 HA -0.16 0.06 0.61 -0.75 4.36 4.13 1x8mB1 GLN 2096 HB2 -0.11 0.03 0.09 -0.04 2.15 2.12 1x8mB1 GLN 2096 HB3 -0.12 0.03 0.17 -0.04 2.02 2.06 1x8mB1 GLN 2096 HG2 -0.76 0.02 -0.22 -0.04 2.40 1.40 1x8mB1 GLN 2096 HG3 -0.27 -0.01 0.03 -0.04 2.39 2.10 1x8mB1 GLN 2096 HE21 -0.03 -0.00 0.01 -0.04 6.97 6.91 1x8mB1 GLN 2096 HE22 -0.24 0.02 -0.01 -0.04 7.69 7.42 1x8mB1 CYS 2097 H -0.18 0.18 0.19 -0.55 8.50 8.14 1x8mB1 CYS 2097 HA -0.10 0.07 0.70 -0.75 4.58 4.50 1x8mB1 CYS 2097 HB2 -0.07 0.01 -0.04 -0.04 2.97 2.82 1x8mB1 CYS 2097 HB3 -0.10 0.01 0.08 -0.04 2.97 2.92 1x8mB1 TYR 2098 H 0.07 0.46 0.21 -0.55 8.29 8.47 1x8mB1 TYR 2098 HA -0.00 0.15 0.87 -0.75 4.56 4.82 1x8mB1 TYR 2098 HB2 -0.04 0.10 0.16 -0.04 3.06 3.24 1x8mB1 TYR 2098 HB3 0.01 0.01 -0.08 -0.04 2.98 2.88 1x8mB1 TYR 2098 HD2 -0.03 0.05 0.01 -0.04 7.15 7.14 1x8mB1 TYR 2098 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 1x8mB1 GLU 2099 H 0.12 0.19 0.10 -0.55 8.60 8.47 1x8mB1 GLU 2099 HA 0.10 0.18 0.87 -0.75 4.29 4.68 1x8mB1 GLU 2099 HB2 0.07 -0.02 0.18 -0.04 2.09 2.28 1x8mB1 GLU 2099 HB3 0.07 0.03 0.02 -0.04 1.99 2.06 1x8mB1 GLU 2099 HG2 0.04 0.02 -0.11 -0.04 2.34 2.25 1x8mB1 GLU 2099 HG3 0.03 -0.01 -0.04 -0.04 2.34 2.28 1x8mB1 ILE 2100 H 0.16 0.43 0.13 -0.55 8.25 8.43 1x8mB1 ILE 2100 HA 0.12 0.13 0.94 -0.75 4.18 4.62 1x8mB1 ILE 2100 HB 0.23 0.08 -0.17 -0.04 1.89 1.99 1x8mB1 ILE 2100 HG12 0.24 -0.01 -0.23 -0.04 1.49 1.46 1x8mB1 ILE 2100 HG13 0.16 0.01 -0.21 -0.04 1.21 1.13 1x8mB1 ILE 2100 HG23 0.12 -0.02 -0.34 -0.04 0.93 0.65 1x8mB1 ILE 2100 HD13 0.44 0.07 -0.32 -0.04 0.88 1.03 1x8mB1 GLY 2101 H 0.09 0.15 0.03 -0.55 8.43 8.15 1x8mB1 GLY 2101 HA2 0.07 -0.01 0.61 -0.51 4.01 4.17 1x8mB1 GLY 2101 HA3 0.08 0.05 0.33 -0.51 4.01 3.95 1x8mB1 HIS 2102 H 0.14 0.04 0.07 -0.55 8.41 8.11 1x8mB1 HIS 2102 HA -0.03 0.16 0.30 -0.75 4.63 4.30 1x8mB1 HIS 2102 HB2 -0.01 -0.02 0.11 -0.04 3.26 3.30 1x8mB1 HIS 2102 HB3 0.01 -0.09 0.12 -0.04 3.20 3.20 1x8mB1 HIS 2102 HD2 0.04 -0.07 -0.15 -0.04 6.97 6.75 1x8mB1 HIS 2102 HE1 0.07 0.05 0.08 -0.04 7.75 7.90 1x8mB1 ARG 2103 H -0.36 0.70 0.33 -0.55 8.46 8.58 1x8mB1 ARG 2103 HA -0.20 0.05 0.38 -0.75 4.34 3.80 1x8mB1 ARG 2103 HB2 0.04 0.12 0.18 -0.04 1.90 2.20 1x8mB1 ARG 2103 HB3 0.05 -0.06 0.16 -0.04 1.80 1.91 1x8mB1 ARG 2103 HG2 -0.83 -0.12 -0.51 -0.04 1.67 0.17 1x8mB1 ARG 2103 HG3 0.10 -0.03 -0.14 -0.04 1.67 1.56 1x8mB1 ARG 2103 HD2 -0.17 0.04 0.02 -0.04 3.22 3.06 1x8mB1 ARG 2103 HD3 -0.21 0.01 -0.02 -0.04 3.22 2.96 1x8mB1 ASP 2104 H 0.01 0.48 -0.32 -0.55 8.40 8.02 1x8mB1 ASP 2104 HA 0.13 0.09 0.77 -0.75 4.63 4.86 1x8mB1 ASP 2104 HB2 0.08 0.38 0.01 -0.04 2.71 3.14 1x8mB1 ASP 2104 HB3 0.10 -0.02 0.04 -0.04 2.70 2.78 1x8mB1 ALA 2105 H 0.13 0.49 0.36 -0.55 8.40 8.83 1x8mB1 ALA 2105 HA 0.09 0.14 1.02 -0.75 4.34 4.85 1x8mB1 ALA 2105 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 1x8mB1 LEU 2106 H 0.26 0.65 0.33 -0.55 8.37 9.07 1x8mB1 LEU 2106 HA 0.08 0.25 0.92 -0.75 4.35 4.84 1x8mB1 LEU 2106 HB2 -0.02 -0.00 -0.25 -0.04 1.64 1.33 1x8mB1 LEU 2106 HB3 -0.00 -0.06 -0.05 -0.04 1.64 1.48 1x8mB1 LEU 2106 HG -0.21 0.02 -0.38 -0.04 1.64 1.04 1x8mB1 LEU 2106 HD13 -0.57 0.03 -0.24 -0.04 0.93 0.11 1x8mB1 LEU 2106 HD23 -0.24 -0.02 -0.18 -0.04 0.89 0.42 1x8mB1 TYR 2107 H 0.04 0.70 0.31 -0.55 8.29 8.79 1x8mB1 TYR 2107 HA -0.39 0.28 1.07 -0.75 4.56 4.77 1x8mB1 TYR 2107 HB2 -1.06 -0.02 0.02 -0.04 3.06 1.96 1x8mB1 TYR 2107 HB3 -0.23 0.05 0.21 -0.04 2.98 2.96 1x8mB1 TYR 2107 HD2 -0.40 0.02 -0.05 -0.04 7.15 6.68 1x8mB1 TYR 2107 HE2 -0.10 -0.05 -0.15 -0.04 6.85 6.51 1x8mB1 VAL 2108 H -0.60 0.54 0.22 -0.55 8.24 7.85 1x8mB1 VAL 2108 HA -0.34 0.08 0.97 -0.75 4.13 4.10 1x8mB1 VAL 2108 HB -0.30 -0.04 0.12 -0.04 2.12 1.85 1x8mB1 VAL 2108 HG13 -0.18 0.04 -0.09 -0.04 0.97 0.69 1x8mB1 VAL 2108 HG23 -0.21 0.00 -0.23 -0.04 0.95 0.47 1x8mB1 GLY 2109 H -0.28 0.13 0.07 -0.55 8.43 7.80 1x8mB1 GLY 2109 HA2 -0.39 0.02 0.59 -0.51 4.01 3.72 1x8mB1 GLY 2109 HA3 -0.08 0.22 0.38 -0.51 4.01 4.03 1x8mB1 LYS 2110 H -0.05 0.03 0.17 -0.55 8.42 8.01 1x8mB1 LYS 2110 HA -0.08 0.31 0.50 -0.75 4.32 4.29 1x8mB1 LYS 2110 HB2 -0.05 -0.01 -0.15 -0.04 1.87 1.63 1x8mB1 LYS 2110 HB3 -0.04 -0.14 -0.14 -0.04 1.79 1.42 1x8mB1 LYS 2110 HG2 -0.01 -0.05 -0.41 -0.04 1.46 0.95 1x8mB1 LYS 2110 HG3 -0.04 0.17 -0.16 -0.04 1.46 1.38 1x8mB1 LYS 2110 HD2 -0.01 0.15 -0.35 -0.04 1.69 1.44 1x8mB1 LYS 2110 HD3 -0.03 -0.19 -0.45 -0.04 1.68 0.96 1x8mB1 LYS 2110 HE2 -0.01 -0.10 -0.06 -0.04 2.99 2.77 1x8mB1 LYS 2110 HE3 -0.03 0.24 0.10 -0.04 2.99 3.26 1x8mB1 GLY 2111 H 0.05 0.60 0.19 -0.55 8.43 8.72 1x8mB1 GLY 2111 HA2 0.16 -0.01 0.31 -0.51 4.01 3.96 1x8mB1 GLY 2111 HA3 0.03 0.16 0.86 -0.51 4.01 4.55 1x8mB1 ALA 2112 H -0.02 0.42 -0.14 -0.55 8.40 8.10 1x8mB1 ALA 2112 HA -0.07 -0.03 0.32 -0.75 4.34 3.81 1x8mB1 ALA 2112 HB3 -0.08 -0.00 -0.03 -0.04 1.41 1.26 1x8mB1 LYS 2113 H -0.16 0.08 0.19 -0.55 8.42 7.97 1x8mB1 LYS 2113 HA -0.65 0.13 0.52 -0.75 4.32 3.57 1x8mB1 LYS 2113 HB2 -0.21 -0.07 0.14 -0.04 1.87 1.69 1x8mB1 LYS 2113 HB3 -0.34 -0.04 0.01 -0.04 1.79 1.38 1x8mB1 LYS 2113 HG2 -0.32 0.09 0.09 -0.04 1.46 1.29 1x8mB1 LYS 2113 HG3 -0.27 -0.01 0.03 -0.04 1.46 1.17 1x8mB1 LYS 2113 HD2 -0.80 -0.07 -0.03 -0.04 1.69 0.75 1x8mB1 LYS 2113 HD3 -1.88 0.06 -0.11 -0.04 1.68 -0.29 1x8mB1 LYS 2113 HE2 -0.29 -0.03 -0.02 -0.04 2.99 2.61 1x8mB1 LYS 2113 HE3 -0.26 0.12 0.00 -0.04 2.99 2.82 1x8mB1 GLU 2114 H -0.10 0.10 0.10 -0.55 8.60 8.16 1x8mB1 GLU 2114 HA -0.02 0.21 0.86 -0.75 4.29 4.59 1x8mB1 GLU 2114 HB2 -0.06 0.03 -0.17 -0.04 2.09 1.85 1x8mB1 GLU 2114 HB3 -0.08 -0.07 0.05 -0.04 1.99 1.86 1x8mB1 GLU 2114 HG2 -0.07 0.01 -0.28 -0.04 2.34 1.95 1x8mB1 GLU 2114 HG3 -0.04 0.06 -0.04 -0.04 2.34 2.28 1x8mB1 VAL 2115 H -0.06 0.64 0.31 -0.55 8.24 8.57 1x8mB1 VAL 2115 HA -0.21 0.31 1.08 -0.75 4.13 4.55 1x8mB1 VAL 2115 HB -0.15 -0.02 0.05 -0.04 2.12 1.97 1x8mB1 VAL 2115 HG13 -0.64 0.01 -0.25 -0.04 0.97 0.04 1x8mB1 VAL 2115 HG23 -0.10 -0.00 -0.25 -0.04 0.95 0.56 1x8mB1 VAL 2116 H -0.30 0.58 0.25 -0.55 8.24 8.22 1x8mB1 VAL 2116 HA -0.16 0.25 1.17 -0.75 4.13 4.64 1x8mB1 VAL 2116 HB -0.13 -0.08 0.12 -0.04 2.12 1.99 1x8mB1 VAL 2116 HG13 -0.04 0.01 -0.24 -0.04 0.97 0.66 1x8mB1 VAL 2116 HG23 -0.08 -0.01 -0.18 -0.04 0.95 0.65 1x8mB1 PHE 2117 H 0.05 0.95 0.43 -0.55 8.34 9.22 1x8mB1 PHE 2117 HA -0.23 0.26 0.96 -0.75 4.62 4.86 1x8mB1 PHE 2117 HB2 -0.03 -0.02 0.13 -0.04 3.15 3.19 1x8mB1 PHE 2117 HB3 -0.09 0.02 0.01 -0.04 3.06 2.96 1x8mB1 PHE 2117 HD2 -0.87 0.06 -0.11 -0.04 7.28 6.32 1x8mB1 PHE 2117 HE2 -0.33 -0.01 -0.19 -0.04 7.38 6.81 1x8mB1 PHE 2117 HZ -0.25 0.00 -0.22 -0.04 7.32 6.82 1x8mB1 ALA 2118 H 0.21 0.63 0.42 -0.55 8.40 9.12 1x8mB1 ALA 2118 HA 0.16 0.07 0.72 -0.75 4.34 4.55 1x8mB1 ALA 2118 HB3 0.07 0.02 -0.10 -0.04 1.41 1.36 1x8mB1 SER 2119 H 0.10 0.25 0.19 -0.55 8.46 8.46 1x8mB1 SER 2119 HA 0.09 0.16 0.97 -0.75 4.49 4.96 1x8mB1 SER 2119 HB2 0.03 0.02 0.03 -0.04 3.95 3.99 1x8mB1 SER 2119 HB3 0.01 0.04 0.11 -0.04 3.93 4.04 1x8mB1 ILE 2120 H 0.04 0.59 0.14 -0.55 8.25 8.48 1x8mB1 ILE 2120 HA 0.03 0.20 0.81 -0.75 4.18 4.47 1x8mB1 ILE 2120 HB 0.03 -0.01 0.10 -0.04 1.89 1.97 1x8mB1 ILE 2120 HG12 0.03 0.20 -0.28 -0.04 1.49 1.40 1x8mB1 ILE 2120 HG13 0.02 0.00 -0.11 -0.04 1.21 1.08 1x8mB1 ILE 2120 HG23 0.06 -0.01 -0.26 -0.04 0.93 0.67 1x8mB1 ILE 2120 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 1x8mB1 ASP 2121 H 0.02 0.12 -0.61 -0.55 8.40 7.38 1x8mB1 ASP 2121 HA 0.01 0.02 0.33 -0.75 4.63 4.24 1x8mB1 ASP 2121 HB2 0.01 0.39 0.28 -0.04 2.71 3.35 1x8mB1 ASP 2121 HB3 0.00 -0.00 -0.09 -0.04 2.70 2.57 1x8mB1 THR 2122 H 0.01 0.20 0.08 -0.55 8.28 8.02 1x8mB1 THR 2122 HA 0.00 0.10 0.36 -0.75 4.39 4.10 1x8mB1 THR 2122 HB 0.01 -0.02 0.06 -0.04 4.32 4.33 1x8mB1 THR 2122 HG23 0.01 0.12 0.12 -0.04 1.22 1.43 1x8mB1 GLY 2123 H -0.00 -0.04 -0.58 -0.55 8.43 7.26 1x8mB1 GLY 2123 HA2 -0.00 0.06 0.41 -0.51 4.01 3.96 1x8mB1 GLY 2123 HA3 -0.00 -0.02 0.23 -0.51 4.01 3.71 1x8mB1 THR 2124 H -0.01 0.18 -0.21 -0.55 8.28 7.69 1x8mB1 THR 2124 HA -0.02 0.19 0.76 -0.75 4.39 4.57 1x8mB1 THR 2124 HB -0.03 0.00 0.12 -0.04 4.32 4.37 1x8mB1 THR 2124 HG23 -0.02 -0.01 -0.17 -0.04 1.22 0.98 1x8mB1 PRO 2125 HA -0.04 0.01 0.36 -0.51 4.44 4.25 1x8mB1 PRO 2125 HB2 -0.08 0.10 -0.12 -0.04 2.28 2.15 1x8mB1 PRO 2125 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 1x8mB1 PRO 2125 HG2 -0.07 -0.04 -0.09 -0.04 2.03 1.78 1x8mB1 PRO 2125 HG3 -0.03 0.02 -0.04 -0.04 2.03 1.93 1x8mB1 PRO 2125 HD2 -0.03 0.13 -0.01 -0.04 3.68 3.73 1x8mB1 PRO 2125 HD3 -0.02 0.39 -0.29 -0.04 3.65 3.69 1x8mB1 ALA 2126 H -0.10 0.10 0.15 -0.55 8.40 7.99 1x8mB1 ALA 2126 HA -0.29 0.12 0.53 -0.75 4.34 3.95 1x8mB1 ALA 2126 HB3 -0.53 0.01 -0.06 -0.04 1.41 0.79 1x8mB1 LYS 2127 H -0.48 -0.09 0.12 -0.55 8.42 7.41 1x8mB1 LYS 2127 HA -0.83 0.24 0.80 -0.75 4.32 3.78 1x8mB1 LYS 2127 HB2 -0.42 -0.16 0.14 -0.04 1.87 1.40 1x8mB1 LYS 2127 HB3 -1.48 0.06 -0.02 -0.04 1.79 0.31 1x8mB1 LYS 2127 HG2 -0.78 0.03 -0.14 -0.04 1.46 0.53 1x8mB1 LYS 2127 HG3 -0.37 0.06 -0.42 -0.04 1.46 0.68 1x8mB1 LYS 2127 HD2 -0.11 0.02 -0.17 -0.04 1.69 1.39 1x8mB1 LYS 2127 HD3 -0.10 -0.01 -0.09 -0.04 1.68 1.43 1x8mB1 LYS 2127 HE2 -0.07 0.00 -0.09 -0.04 2.99 2.79 1x8mB1 LYS 2127 HE3 -0.10 0.05 -0.11 -0.04 2.99 2.79 1x8mB1 PHE 2128 H -0.17 0.77 0.14 -0.55 8.34 8.52 1x8mB1 PHE 2128 HA -0.01 0.13 0.72 -0.75 4.62 4.70 1x8mB1 PHE 2128 HB2 -0.21 0.04 0.21 -0.04 3.15 3.14 1x8mB1 PHE 2128 HB3 -0.15 0.02 -0.12 -0.04 3.06 2.77 1x8mB1 PHE 2128 HD2 0.04 0.08 -0.15 -0.04 7.28 7.21 1x8mB1 PHE 2128 HE2 0.12 0.00 -0.14 -0.04 7.38 7.32 1x8mB1 PHE 2128 HZ 0.11 -0.04 -0.09 -0.04 7.32 7.25 1x8mB1 TYR 2129 H 0.17 0.70 0.41 -0.55 8.29 9.01 1x8mB1 TYR 2129 HA -0.17 0.20 0.98 -0.75 4.56 4.81 1x8mB1 TYR 2129 HB2 -0.43 -0.06 0.02 -0.04 3.06 2.56 1x8mB1 TYR 2129 HB3 -0.25 0.05 0.21 -0.04 2.98 2.95 1x8mB1 TYR 2129 HD2 -0.79 -0.05 -0.11 -0.04 7.15 6.16 1x8mB1 TYR 2129 HE2 -0.33 -0.04 -0.18 -0.04 6.85 6.26 1x8mB1 TYR 2130 H -0.97 0.68 0.36 -0.55 8.29 7.81 1x8mB1 TYR 2130 HA -0.34 0.36 1.20 -0.75 4.56 5.03 1x8mB1 TYR 2130 HB2 -0.14 0.01 -0.06 -0.04 3.06 2.83 1x8mB1 TYR 2130 HB3 -0.18 -0.10 -0.33 -0.04 2.98 2.33 1x8mB1 TYR 2130 HD2 -0.16 0.00 -0.45 -0.04 7.15 6.50 1x8mB1 TYR 2130 HE2 -0.01 0.03 -0.32 -0.04 6.85 6.51 1x8mB1 ASN 2131 H -0.06 0.57 0.40 -0.55 8.53 8.89 1x8mB1 ASN 2131 HA -0.24 0.27 0.88 -0.75 4.76 4.92 1x8mB1 ASN 2131 HB2 -0.07 -0.04 0.09 -0.04 2.88 2.82 1x8mB1 ASN 2131 HB3 -0.06 -0.01 -0.04 -0.04 2.79 2.63 1x8mB1 ASN 2131 HD21 0.03 0.03 -0.09 -0.04 7.03 6.96 1x8mB1 ASN 2131 HD22 -0.01 -0.07 -0.06 -0.04 7.74 7.55 1x8mB1 CYS 2132 H -0.02 0.57 0.32 -0.55 8.50 8.82 1x8mB1 CYS 2132 HA -0.07 0.21 1.10 -0.75 4.58 5.07 1x8mB1 CYS 2132 HB2 0.07 -0.07 -0.15 -0.04 2.97 2.79 1x8mB1 CYS 2132 HB3 0.15 -0.00 0.07 -0.04 2.97 3.15 1x8mB1 ALA 2133 H -0.09 0.41 0.31 -0.55 8.40 8.48 1x8mB1 ALA 2133 HA -0.07 0.37 1.07 -0.75 4.34 4.95 1x8mB1 ALA 2133 HB3 -0.04 -0.03 0.01 -0.04 1.41 1.31 1x8mB1 PRO 2134 HA -0.03 0.24 0.63 -0.51 4.44 4.77 1x8mB1 PRO 2134 HB2 -0.03 -0.07 0.05 -0.04 2.28 2.19 1x8mB1 PRO 2134 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 1x8mB1 PRO 2134 HG2 -0.00 0.01 0.02 -0.04 2.03 2.02 1x8mB1 PRO 2134 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 1x8mB1 PRO 2134 HD2 -0.05 0.07 0.21 -0.04 3.68 3.87 1x8mB1 PRO 2134 HD3 -0.07 0.38 0.22 -0.04 3.65 4.14 1x8mB1 ALA 2135 H -0.02 0.73 0.16 -0.55 8.40 8.72 1x8mB1 ALA 2135 HA -0.11 0.04 0.83 -0.75 4.34 4.35 1x8mB1 ALA 2135 HB3 -0.03 0.02 -0.19 -0.04 1.41 1.17 1x8mB1 HIS 2136 H -0.11 0.09 0.12 -0.55 8.41 7.96 1x8mB1 HIS 2136 HA -0.02 0.20 0.70 -0.75 4.63 4.75 1x8mB1 HIS 2136 HB2 -0.00 -0.01 0.04 -0.04 3.26 3.24 1x8mB1 HIS 2136 HB3 -0.01 0.01 0.05 -0.04 3.20 3.20 1x8mB1 HIS 2136 HD2 0.01 0.01 -0.01 -0.04 6.97 6.93 1x8mB1 HIS 2136 HE1 0.01 0.02 -0.10 -0.04 7.75 7.64 1x8mB1 THR 2137 H -0.01 0.06 0.05 -0.55 8.28 7.83 1x8mB1 THR 2137 HA -0.08 0.25 0.92 -0.75 4.39 4.73 1x8mB1 THR 2137 HB -0.53 0.05 -0.25 -0.04 4.32 3.54 1x8mB1 THR 2137 HG23 -0.14 0.01 0.04 -0.04 1.22 1.08 1x8mB1 THR 2138 H -0.15 0.17 0.10 -0.55 8.28 7.85 1x8mB1 THR 2138 HA -0.07 -0.00 0.88 -0.75 4.39 4.44 1x8mB1 THR 2138 HB -0.04 0.30 0.11 -0.04 4.32 4.65 1x8mB1 THR 2138 HG23 -0.04 -0.04 -0.08 -0.04 1.22 1.02 1x8mB1 TYR 2139 H 0.13 0.09 0.21 -0.55 8.29 8.16 1x8mB1 TYR 2139 HA 0.04 0.18 0.78 -0.75 4.56 4.80 1x8mB1 TYR 2139 HB2 0.16 -0.08 0.01 -0.04 3.06 3.11 1x8mB1 TYR 2139 HB3 0.03 0.14 0.04 -0.04 2.98 3.15 1x8mB1 TYR 2139 HD2 0.02 -0.04 -0.11 -0.04 7.15 6.97 1x8mB1 TYR 2139 HE2 -0.01 -0.01 -0.23 -0.04 6.85 6.56 1x8mB1 PRO 2140 HA 0.08 -0.02 0.50 -0.51 4.44 4.49 1x8mB1 PRO 2140 HB2 0.08 0.17 0.03 -0.04 2.28 2.51 1x8mB1 PRO 2140 HB3 0.07 -0.01 0.12 -0.04 2.02 2.16 1x8mB1 PRO 2140 HG2 0.09 0.05 0.08 -0.04 2.03 2.20 1x8mB1 PRO 2140 HG3 0.08 0.03 0.09 -0.04 2.03 2.19 1x8mB1 PRO 2140 HD2 0.28 0.08 0.21 -0.04 3.68 4.21 1x8mB1 PRO 2140 HD3 0.15 0.13 0.16 -0.04 3.65 4.06 1x8mB1 THR 2141 H 0.05 0.05 0.24 -0.55 8.28 8.06 1x8mB1 THR 2141 HA -0.02 0.16 0.69 -0.75 4.39 4.46 1x8mB1 THR 2141 HB 0.05 -0.04 0.20 -0.04 4.32 4.49 1x8mB1 THR 2141 HG23 -0.21 0.02 -0.09 -0.04 1.22 0.90 1x8mB1 LYS 2142 H 0.02 0.54 0.40 -0.55 8.42 8.84 1x8mB1 LYS 2142 HA -0.01 0.07 0.72 -0.75 4.32 4.33 1x8mB1 LYS 2142 HB2 0.05 0.08 -0.18 -0.04 1.87 1.79 1x8mB1 LYS 2142 HB3 0.08 -0.02 -0.02 -0.04 1.79 1.78 1x8mB1 LYS 2142 HG2 0.07 0.03 -0.52 -0.04 1.46 1.01 1x8mB1 LYS 2142 HG3 0.04 -0.08 0.10 -0.04 1.46 1.48 1x8mB1 LYS 2142 HD2 0.02 -0.05 0.01 -0.04 1.69 1.64 1x8mB1 LYS 2142 HD3 0.02 -0.02 -0.08 -0.04 1.68 1.56 1x8mB1 LYS 2142 HE2 0.03 0.03 0.01 -0.04 2.99 3.03 1x8mB1 LYS 2142 HE3 0.03 -0.08 0.07 -0.04 2.99 2.97 1x8mB1 LYS 2143 H -0.01 0.15 0.19 -0.55 8.42 8.20 1x8mB1 LYS 2143 HA 0.01 0.25 0.89 -0.75 4.32 4.72 1x8mB1 LYS 2143 HB2 -0.05 -0.05 0.09 -0.04 1.87 1.82 1x8mB1 LYS 2143 HB3 0.06 -0.04 0.17 -0.04 1.79 1.94 1x8mB1 LYS 2143 HG2 0.06 -0.07 -0.27 -0.04 1.46 1.14 1x8mB1 LYS 2143 HG3 0.07 0.14 0.06 -0.04 1.46 1.68 1x8mB1 LYS 2143 HD2 0.14 -0.04 -0.02 -0.04 1.69 1.74 1x8mB1 LYS 2143 HD3 0.11 -0.04 0.02 -0.04 1.68 1.73 1x8mB1 LYS 2143 HE2 0.07 -0.09 -0.00 -0.04 2.99 2.93 1x8mB1 LYS 2143 HE3 0.09 -0.02 0.10 -0.04 2.99 3.13 1x8mB1 VAL 2144 H 0.12 0.61 0.24 -0.55 8.24 8.66 1x8mB1 VAL 2144 HA 0.03 0.15 0.92 -0.75 4.13 4.48 1x8mB1 VAL 2144 HB 0.11 -0.09 -0.02 -0.04 2.12 2.08 1x8mB1 VAL 2144 HG13 -0.14 0.06 -0.11 -0.04 0.97 0.74 1x8mB1 VAL 2144 HG23 0.21 0.04 -0.34 -0.04 0.95 0.82 1x8mB1 THR 2145 H -0.02 0.14 0.16 -0.55 8.28 8.01 1x8mB1 THR 2145 HA 0.05 0.25 1.01 -0.75 4.39 4.94 1x8mB1 THR 2145 HB 0.02 0.04 0.14 -0.04 4.32 4.48 1x8mB1 THR 2145 HG23 0.04 0.01 -0.05 -0.04 1.22 1.19 1x8mB1 PRO 2146 HA -0.21 0.09 0.36 -0.51 4.44 4.17 1x8mB1 PRO 2146 HB2 -0.01 -0.04 0.06 -0.04 2.28 2.25 1x8mB1 PRO 2146 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 1x8mB1 PRO 2146 HG2 0.05 0.04 0.05 -0.04 2.03 2.13 1x8mB1 PRO 2146 HG3 0.08 0.19 0.09 -0.04 2.03 2.35 1x8mB1 PRO 2146 HD2 0.02 0.00 0.17 -0.04 3.68 3.84 1x8mB1 PRO 2146 HD3 0.07 0.22 0.16 -0.04 3.65 4.05 1x8mB1 ASP 2147 H -0.03 0.00 -0.29 -0.55 8.40 7.53 1x8mB1 ASP 2147 HA -0.03 0.07 0.37 -0.75 4.63 4.29 1x8mB1 ASP 2147 HB2 -0.02 -0.12 0.09 -0.04 2.71 2.62 1x8mB1 ASP 2147 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.68 1x8mB1 GLU 2148 H -0.06 -0.01 -0.05 -0.55 8.60 7.94 1x8mB1 GLU 2148 HA -0.04 0.04 0.39 -0.75 4.29 3.92 1x8mB1 GLU 2148 HB2 -0.05 0.07 0.09 -0.04 2.09 2.16 1x8mB1 GLU 2148 HB3 -0.03 -0.05 0.15 -0.04 1.99 2.02 1x8mB1 GLU 2148 HG2 -0.07 0.02 0.20 -0.04 2.34 2.44 1x8mB1 GLU 2148 HG3 -0.09 0.09 0.06 -0.04 2.34 2.36 1x8mB1 VAL 2149 H -0.17 0.23 -0.58 -0.55 8.24 7.17 1x8mB1 VAL 2149 HA -0.16 0.09 0.57 -0.75 4.13 3.87 1x8mB1 VAL 2149 HB -0.29 0.17 0.07 -0.04 2.12 2.03 1x8mB1 VAL 2149 HG13 -0.19 -0.01 -0.28 -0.04 0.97 0.44 1x8mB1 VAL 2149 HG23 -0.82 0.05 -0.24 -0.04 0.95 -0.10 1x8mB1 SER 2150 H -0.06 0.11 0.12 -0.55 8.46 8.08 1x8mB1 SER 2150 HA -0.03 0.22 0.80 -0.75 4.49 4.73 1x8mB1 SER 2150 HB2 -0.00 -0.08 0.22 -0.04 3.95 4.04 1x8mB1 SER 2150 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.96 1x8mB1 PRO 2151 HA 0.01 0.14 0.43 -0.51 4.44 4.52 1x8mB1 PRO 2151 HB2 0.01 -0.05 -0.12 -0.04 2.28 2.08 1x8mB1 PRO 2151 HB3 -0.01 0.00 -0.02 -0.04 2.02 1.96 1x8mB1 PRO 2151 HG2 -0.00 -0.04 0.06 -0.04 2.03 2.01 1x8mB1 PRO 2151 HG3 -0.01 0.01 0.04 -0.04 2.03 2.02 1x8mB1 PRO 2151 HD2 -0.03 0.09 0.29 -0.04 3.68 4.00 1x8mB1 PRO 2151 HD3 -0.05 0.34 0.02 -0.04 3.65 3.92 1x8mB1 VAL 2152 H 0.05 0.49 0.33 -0.55 8.24 8.56 1x8mB1 VAL 2152 HA 0.02 0.16 0.94 -0.75 4.13 4.50 1x8mB1 VAL 2152 HB 0.07 -0.04 0.19 -0.04 2.12 2.30 1x8mB1 VAL 2152 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.80 1x8mB1 VAL 2152 HG23 0.04 0.06 -0.02 -0.04 0.95 0.99 1x8mB1 THR 2153 H 0.02 0.20 0.17 -0.55 8.28 8.12 1x8mB1 THR 2153 HA 0.03 0.22 1.07 -0.75 4.39 4.96 1x8mB1 THR 2153 HB 0.01 -0.02 0.14 -0.04 4.32 4.41 1x8mB1 THR 2153 HG23 0.01 0.00 -0.14 -0.04 1.22 1.06 1x8mB1 LEU 2154 H 0.03 0.71 0.39 -0.55 8.37 8.95 1x8mB1 LEU 2154 HA 0.02 0.18 0.89 -0.75 4.35 4.69 1x8mB1 LEU 2154 HB2 0.04 0.06 -0.06 -0.04 1.64 1.64 1x8mB1 LEU 2154 HB3 0.02 -0.07 -0.01 -0.04 1.64 1.54 1x8mB1 LEU 2154 HG 0.00 -0.07 0.05 -0.04 1.64 1.59 1x8mB1 LEU 2154 HD13 0.02 0.04 -0.14 -0.04 0.93 0.80 1x8mB1 LEU 2154 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 1x8mB1 GLY 2155 H 0.01 0.14 0.15 -0.55 8.43 8.18 1x8mB1 GLY 2155 HA2 0.01 0.07 0.39 -0.51 4.01 3.98 1x8mB1 GLY 2155 HA3 0.03 -0.05 0.57 -0.51 4.01 4.05 1x8mB1 ASP 2156 H 0.02 0.17 0.25 -0.55 8.40 8.28 1x8mB1 ASP 2156 HA 0.01 0.30 0.84 -0.75 4.63 5.03 1x8mB1 ASP 2156 HB2 -0.00 0.14 -0.14 -0.04 2.71 2.66 1x8mB1 ASP 2156 HB3 -0.00 -0.11 0.09 -0.04 2.70 2.63 1x8mB1 ASN 2157 H 0.01 0.27 0.12 -0.55 8.53 8.39 1x8mB1 ASN 2157 HA 0.03 0.15 0.29 -0.75 4.76 4.47 1x8mB1 ASN 2157 HB2 0.01 -0.00 -0.01 -0.04 2.88 2.84 1x8mB1 ASN 2157 HB3 0.02 0.12 0.07 -0.04 2.79 2.95 1x8mB1 ASN 2157 HD21 0.01 0.03 0.01 -0.04 7.03 7.03 1x8mB1 ASN 2157 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1x8mB1 LEU 2158 H 0.01 -0.04 -0.44 -0.55 8.37 7.36 1x8mB1 LEU 2158 HA 0.00 0.15 0.45 -0.75 4.35 4.20 1x8mB1 LEU 2158 HB2 -0.00 -0.02 0.08 -0.04 1.64 1.66 1x8mB1 LEU 2158 HB3 -0.01 -0.10 0.09 -0.04 1.64 1.58 1x8mB1 LEU 2158 HG -0.02 0.05 -0.08 -0.04 1.64 1.55 1x8mB1 LEU 2158 HD13 -0.01 0.01 0.02 -0.04 0.93 0.92 1x8mB1 LEU 2158 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1x8mB1 THR 2159 H -0.01 0.00 -0.04 -0.55 8.28 7.69 1x8mB1 THR 2159 HA -0.05 0.18 0.47 -0.75 4.39 4.24 1x8mB1 THR 2159 HB -0.08 0.03 0.13 -0.04 4.32 4.37 1x8mB1 THR 2159 HG23 -0.07 0.01 0.02 -0.04 1.22 1.13 1x8mB1 SER 2160 H 0.04 0.09 -0.99 -0.55 8.46 7.06 1x8mB1 SER 2160 HA 0.08 0.08 0.24 -0.75 4.49 4.13 1x8mB1 SER 2160 HB2 0.13 0.11 -0.11 -0.04 3.95 4.05 1x8mB1 SER 2160 HB3 0.31 0.12 0.11 -0.04 3.93 4.44 1x8mB1 ASN 2161 H 0.06 0.12 -0.24 -0.55 8.53 7.93 1x8mB1 ASN 2161 HA 0.15 0.38 0.64 -0.75 4.76 5.17 1x8mB1 ASN 2161 HB2 0.04 -0.59 0.32 -0.04 2.88 2.61 1x8mB1 ASN 2161 HB3 0.07 0.09 -0.02 -0.04 2.79 2.89 1x8mB1 ASN 2161 HD21 -0.02 0.07 0.01 -0.04 7.03 7.06 1x8mB1 ASN 2161 HD22 0.01 -0.09 0.08 -0.04 7.74 7.70 1x8mB1 ARG 2162 H 0.04 -0.26 0.01 -0.55 8.46 7.70 1x8mB1 ARG 2162 HA 0.03 0.41 0.38 -0.75 4.34 4.40 1x8mB1 ARG 2162 HB2 0.03 -0.24 -0.41 -0.04 1.90 1.23 1x8mB1 ARG 2162 HB3 0.02 0.14 -0.03 -0.04 1.80 1.89 1x8mB1 ARG 2162 HG2 0.01 -0.02 -0.08 -0.04 1.67 1.54 1x8mB1 ARG 2162 HG3 0.01 0.04 -0.13 -0.04 1.67 1.56 1x8mB1 ARG 2162 HD2 0.02 0.22 -0.24 -0.04 3.22 3.18 1x8mB1 ARG 2162 HD3 0.01 -0.24 -0.06 -0.04 3.22 2.89 1x8mB1 ARG 2163 H 0.03 0.49 0.21 -0.55 8.46 8.64 1x8mB1 ARG 2163 HA 0.00 0.24 0.98 -0.75 4.34 4.81 1x8mB1 ARG 2163 HB2 0.02 -0.02 -0.33 -0.04 1.90 1.53 1x8mB1 ARG 2163 HB3 0.04 0.15 -0.37 -0.04 1.80 1.58 1x8mB1 ARG 2163 HG2 0.06 -0.12 -0.22 -0.04 1.67 1.36 1x8mB1 ARG 2163 HG3 0.07 -0.03 -0.32 -0.04 1.67 1.35 1x8mB1 ARG 2163 HD2 0.19 0.04 -0.24 -0.04 3.22 3.18 1x8mB1 ARG 2163 HD3 0.14 0.11 -0.23 -0.04 3.22 3.19 1x8mB1 THR 2164 H -0.00 0.66 0.33 -0.55 8.28 8.72 1x8mB1 THR 2164 HA 0.03 0.24 1.08 -0.75 4.39 4.98 1x8mB1 THR 2164 HB 0.01 -0.02 0.17 -0.04 4.32 4.44 1x8mB1 THR 2164 HG23 0.02 -0.00 -0.26 -0.04 1.22 0.94 1x8mB1 ILE 2165 H 0.07 0.77 0.35 -0.55 8.25 8.88 1x8mB1 ILE 2165 HA 0.12 0.15 0.94 -0.75 4.18 4.63 1x8mB1 ILE 2165 HB 0.25 -0.01 -0.11 -0.04 1.89 1.98 1x8mB1 ILE 2165 HG12 0.09 0.22 0.17 -0.04 1.49 1.93 1x8mB1 ILE 2165 HG13 0.12 -0.08 0.22 -0.04 1.21 1.44 1x8mB1 ILE 2165 HG23 0.15 -0.00 -0.18 -0.04 0.93 0.86 1x8mB1 ILE 2165 HD13 0.15 -0.01 -0.06 -0.04 0.88 0.91 1x8mB1 ASN 2166 H 0.12 0.91 0.31 -0.55 8.53 9.32 1x8mB1 ASN 2166 HA 0.02 0.12 0.78 -0.75 4.76 4.93 1x8mB1 ASN 2166 HB2 0.15 -0.05 0.23 -0.04 2.88 3.17 1x8mB1 ASN 2166 HB3 -0.09 0.04 -0.04 -0.04 2.79 2.66 1x8mB1 ASN 2166 HD21 0.03 -0.06 -0.11 -0.04 7.03 6.85 1x8mB1 ASN 2166 HD22 0.05 0.50 0.17 -0.04 7.74 8.42 1x8mB1 LYS 2167 H 0.03 0.25 -0.03 -0.55 8.42 8.12 1x8mB1 LYS 2167 HA 0.06 0.07 0.69 -0.75 4.32 4.38 1x8mB1 LYS 2167 HB2 0.06 0.02 0.08 -0.04 1.87 1.99 1x8mB1 LYS 2167 HB3 0.13 0.03 -0.14 -0.04 1.79 1.77 1x8mB1 LYS 2167 HG2 0.35 -0.01 -0.20 -0.04 1.46 1.56 1x8mB1 LYS 2167 HG3 0.18 0.06 -0.12 -0.04 1.46 1.54 1x8mB1 LYS 2167 HD2 0.15 0.03 -0.04 -0.04 1.69 1.78 1x8mB1 LYS 2167 HD3 0.22 -0.02 -0.09 -0.04 1.68 1.76 1x8mB1 LYS 2167 HE2 0.29 -0.05 -0.05 -0.04 2.99 3.14 1x8mB1 LYS 2167 HE3 0.55 -0.01 -0.10 -0.04 2.99 3.38 1x8mB1 TYR 2168 H -0.06 0.22 0.25 -0.55 8.29 8.14 1x8mB1 TYR 2168 HA -0.25 0.13 0.50 -0.75 4.56 4.18 1x8mB1 TYR 2168 HB2 -0.80 -0.03 -0.01 -0.04 3.06 2.18 1x8mB1 TYR 2168 HB3 -1.06 -0.01 -0.16 -0.04 2.98 1.72 1x8mB1 TYR 2168 HD2 -0.33 0.01 -0.11 -0.04 7.15 6.68 1x8mB1 TYR 2168 HE2 -0.14 0.10 -0.06 -0.04 6.85 6.71 1x8mB1 PHE 2169 H -0.25 0.36 0.10 -0.55 8.34 7.99 1x8mB1 PHE 2169 HA -0.07 0.23 0.89 -0.75 4.62 4.92 1x8mB1 PHE 2169 HB2 -0.10 -0.25 0.15 -0.04 3.15 2.91 1x8mB1 PHE 2169 HB3 -0.12 0.10 -0.10 -0.04 3.06 2.90 1x8mB1 PHE 2169 HD2 -0.06 0.05 -0.19 -0.04 7.28 7.04 1x8mB1 PHE 2169 HE2 0.01 -0.01 -0.24 -0.04 7.38 7.10 1x8mB1 PHE 2169 HZ 0.04 0.05 -0.23 -0.04 7.32 7.13 1x8mB1 VAL 2170 H 0.05 0.33 0.06 -0.55 8.24 8.13 1x8mB1 VAL 2170 HA 0.06 0.22 0.62 -0.75 4.13 4.27 1x8mB1 VAL 2170 HB 0.08 0.00 0.07 -0.04 2.12 2.23 1x8mB1 VAL 2170 HG13 0.17 0.01 -0.19 -0.04 0.97 0.92 1x8mB1 VAL 2170 HG23 0.05 -0.03 -0.26 -0.04 0.95 0.67 1x8mB1 PRO 2171 HA -0.07 0.19 0.49 -0.51 4.44 4.54 1x8mB1 PRO 2171 HB2 0.01 -0.05 0.11 -0.04 2.28 2.31 1x8mB1 PRO 2171 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 1x8mB1 PRO 2171 HG2 0.02 0.10 0.11 -0.04 2.03 2.22 1x8mB1 PRO 2171 HG3 -0.02 0.05 0.11 -0.04 2.03 2.13 1x8mB1 PRO 2171 HD2 0.05 0.05 0.24 -0.04 3.68 3.98 1x8mB1 PRO 2171 HD3 0.04 0.17 0.25 -0.04 3.65 4.07 1x8mB1 ASP 2172 H 0.01 0.05 -0.22 -0.55 8.40 7.70 1x8mB1 ASP 2172 HA -0.01 0.13 0.47 -0.75 4.63 4.47 1x8mB1 ASP 2172 HB2 0.00 0.04 0.15 -0.04 2.71 2.85 1x8mB1 ASP 2172 HB3 0.01 -0.04 0.07 -0.04 2.70 2.70 1x8mB1 VAL 2173 H -0.02 0.45 -0.26 -0.55 8.24 7.86 1x8mB1 VAL 2173 HA -0.02 0.18 0.99 -0.75 4.13 4.53 1x8mB1 VAL 2173 HB -0.03 0.02 0.02 -0.04 2.12 2.09 1x8mB1 VAL 2173 HG13 0.01 0.07 0.02 -0.04 0.97 1.02 1x8mB1 VAL 2173 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.84 1x8mB1 LEU 2174 H -0.05 0.48 0.20 -0.55 8.37 8.45 1x8mB1 LEU 2174 HA -0.08 0.07 0.43 -0.75 4.35 4.01 1x8mB1 LEU 2174 HB2 -0.11 -0.04 0.12 -0.04 1.64 1.57 1x8mB1 LEU 2174 HB3 -0.03 0.10 -0.32 -0.04 1.64 1.34 1x8mB1 LEU 2174 HG -0.41 0.10 -0.47 -0.04 1.64 0.82 1x8mB1 LEU 2174 HD13 -0.23 -0.00 -0.13 -0.04 0.93 0.52 1x8mB1 LEU 2174 HD23 -0.01 0.03 -0.15 -0.04 0.89 0.72 1x8mB1 GLU 2175 H -0.26 0.15 0.12 -0.55 8.60 8.07 1x8mB1 GLU 2175 HA -0.36 0.21 0.93 -0.75 4.29 4.32 1x8mB1 GLU 2175 HB2 -0.50 -0.04 0.11 -0.04 2.09 1.63 1x8mB1 GLU 2175 HB3 -1.47 0.01 -0.08 -0.04 1.99 0.41 1x8mB1 GLU 2175 HG2 -0.29 0.05 0.01 -0.04 2.34 2.06 1x8mB1 GLU 2175 HG3 -0.20 0.03 -0.12 -0.04 2.34 2.01 1x8mB1 THR 2176 H -0.39 0.37 0.14 -0.55 8.28 7.85 1x8mB1 THR 2176 HA -0.20 0.09 0.58 -0.75 4.39 4.11 1x8mB1 THR 2176 HB -0.12 -0.20 0.02 -0.04 4.32 3.97 1x8mB1 THR 2176 HG23 -0.90 0.01 -0.41 -0.04 1.22 -0.12 1x8mB1 CYS 2177 H 0.13 0.08 0.11 -0.55 8.50 8.27 1x8mB1 CYS 2177 HA 0.14 0.15 0.58 -0.75 4.58 4.69 1x8mB1 CYS 2177 HB2 0.01 0.01 0.22 -0.04 2.97 3.17 1x8mB1 CYS 2177 HB3 -0.05 0.03 0.08 -0.04 2.97 2.99 1x8mB1 GLN 2178 H 0.01 -0.12 0.09 -0.55 8.47 7.89 1x8mB1 GLN 2178 HA -0.00 0.22 0.89 -0.75 4.36 4.72 1x8mB1 GLN 2178 HB2 -0.03 -0.00 0.08 -0.04 2.15 2.15 1x8mB1 GLN 2178 HB3 -0.01 -0.06 -0.02 -0.04 2.02 1.89 1x8mB1 GLN 2178 HG2 -0.03 0.04 -0.01 -0.04 2.40 2.35 1x8mB1 GLN 2178 HG3 -0.08 -0.04 -0.24 -0.04 2.39 1.98 1x8mB1 GLN 2178 HE21 -0.01 0.01 0.03 -0.04 6.97 6.96 1x8mB1 GLN 2178 HE22 -0.01 0.03 0.05 -0.04 7.69 7.72 1x8mB1 LEU 2179 H 0.00 -0.10 0.09 -0.55 8.37 7.82 1x8mB1 LEU 2179 HA 0.02 0.18 0.40 -0.75 4.35 4.19 1x8mB1 LEU 2179 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 1x8mB1 LEU 2179 HB3 0.00 -0.03 -0.03 -0.04 1.64 1.54 1x8mB1 LEU 2179 HG 0.05 0.01 -0.24 -0.04 1.64 1.42 1x8mB1 LEU 2179 HD13 0.00 0.01 -0.10 -0.04 0.93 0.81 1x8mB1 LEU 2179 HD23 -0.02 0.00 -0.17 -0.04 0.89 0.66 1x8mB1 SER 2180 H 0.07 0.30 0.33 -0.55 8.46 8.61 1x8mB1 SER 2180 HA 0.10 0.35 0.76 -0.75 4.49 4.95 1x8mB1 SER 2180 HB2 0.20 -0.03 0.11 -0.04 3.95 4.19 1x8mB1 SER 2180 HB3 0.29 -0.04 -0.00 -0.04 3.93 4.14 1x8mB1 MET 2181 H -0.02 0.35 0.28 -0.55 8.47 8.54 1x8mB1 MET 2181 HA -0.64 0.36 1.18 -0.75 4.52 4.67 1x8mB1 MET 2181 HB2 0.03 -0.10 0.01 -0.04 2.15 2.05 1x8mB1 MET 2181 HB3 -0.36 0.07 0.08 -0.04 2.03 1.78 1x8mB1 MET 2181 HG2 -0.07 0.05 0.05 -0.04 2.63 2.62 1x8mB1 MET 2181 HG3 0.05 -0.13 -0.42 -0.04 2.56 2.02 1x8mB1 MET 2181 HE3 -0.02 0.01 -0.17 -0.04 2.10 1.87 1x8mB1 GLY 2182 H -1.87 0.69 0.45 -0.55 8.43 7.15 1x8mB1 GLY 2182 HA2 -0.61 -0.05 0.77 -0.51 4.01 3.61 1x8mB1 GLY 2182 HA3 -1.44 0.03 0.33 -0.51 4.01 2.42 1x8mB1 LEU 2183 H -0.07 0.78 0.36 -0.55 8.37 8.89 1x8mB1 LEU 2183 HA -0.20 0.28 1.09 -0.75 4.35 4.77 1x8mB1 LEU 2183 HB2 -0.23 -0.02 -0.07 -0.04 1.64 1.29 1x8mB1 LEU 2183 HB3 0.11 -0.00 0.16 -0.04 1.64 1.86 1x8mB1 LEU 2183 HG 0.11 0.05 -0.09 -0.04 1.64 1.67 1x8mB1 LEU 2183 HD13 0.10 -0.00 -0.07 -0.04 0.93 0.91 1x8mB1 LEU 2183 HD23 0.03 -0.00 -0.41 -0.04 0.89 0.47 1x8mB1 THR 2184 H -0.34 0.71 0.35 -0.55 8.28 8.46 1x8mB1 THR 2184 HA -0.04 0.31 1.14 -0.75 4.39 5.05 1x8mB1 THR 2184 HB -1.16 0.02 0.07 -0.04 4.32 3.21 1x8mB1 THR 2184 HG23 -0.03 -0.01 -0.35 -0.04 1.22 0.79 1x8mB1 GLU 2185 H -0.06 0.61 0.32 -0.55 8.60 8.93 1x8mB1 GLU 2185 HA -0.16 0.17 1.21 -0.75 4.29 4.76 1x8mB1 GLU 2185 HB2 -0.06 -0.02 -0.08 -0.04 2.09 1.89 1x8mB1 GLU 2185 HB3 -0.04 -0.05 0.13 -0.04 1.99 1.99 1x8mB1 GLU 2185 HG2 -0.06 0.09 -0.22 -0.04 2.34 2.12 1x8mB1 GLU 2185 HG3 -0.11 0.03 0.00 -0.04 2.34 2.22 1x8mB1 LEU 2186 H -0.19 0.42 0.27 -0.55 8.37 8.32 1x8mB1 LEU 2186 HA -0.05 0.11 0.73 -0.75 4.35 4.38 1x8mB1 LEU 2186 HB2 -0.34 -0.05 0.20 -0.04 1.64 1.41 1x8mB1 LEU 2186 HB3 -0.13 0.14 -0.10 -0.04 1.64 1.51 1x8mB1 LEU 2186 HG -0.22 -0.08 -0.12 -0.04 1.64 1.18 1x8mB1 LEU 2186 HD13 -0.47 -0.04 -0.39 -0.04 0.93 -0.00 1x8mB1 LEU 2186 HD23 0.05 0.04 -0.19 -0.04 0.89 0.75 1x8mB1 ALA 2187 H -0.02 0.79 0.44 -0.55 8.40 9.06 1x8mB1 ALA 2187 HA -0.02 0.02 0.49 -0.75 4.34 4.08 1x8mB1 ALA 2187 HB3 0.00 -0.03 0.06 -0.04 1.41 1.41 1x8mB1 PRO 2188 HA -0.01 -0.05 0.43 -0.51 4.44 4.31 1x8mB1 PRO 2188 HB2 0.00 0.00 0.08 -0.04 2.28 2.32 1x8mB1 PRO 2188 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 1x8mB1 PRO 2188 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 1x8mB1 PRO 2188 HG3 -0.01 0.05 0.15 -0.04 2.03 2.18 1x8mB1 PRO 2188 HD2 -0.00 0.05 0.18 -0.04 3.68 3.86 1x8mB1 PRO 2188 HD3 -0.02 0.21 0.28 -0.04 3.65 4.08 1x8mB1 GLY 2189 H 0.01 0.09 0.16 -0.55 8.43 8.14 1x8mB1 GLY 2189 HA2 0.02 -0.04 0.37 -0.51 4.01 3.84 1x8mB1 GLY 2189 HA3 0.02 0.14 0.75 -0.51 4.01 4.40 1x8mB1 ASN 2190 H 0.01 0.37 -0.25 -0.55 8.53 8.11 1x8mB1 ASN 2190 HA 0.07 0.03 0.78 -0.75 4.76 4.89 1x8mB1 ASN 2190 HB2 0.00 0.09 0.01 -0.04 2.88 2.94 1x8mB1 ASN 2190 HB3 0.05 0.27 -0.18 -0.04 2.79 2.89 1x8mB1 ASN 2190 HD21 0.02 -0.22 -0.17 -0.04 7.03 6.62 1x8mB1 ASN 2190 HD22 0.01 0.59 -0.20 -0.04 7.74 8.10 1x8mB1 LEU 2191 H 0.14 0.24 0.31 -0.55 8.37 8.52 1x8mB1 LEU 2191 HA 0.05 0.19 0.90 -0.75 4.35 4.74 1x8mB1 LEU 2191 HB2 -0.12 -0.00 0.03 -0.04 1.64 1.51 1x8mB1 LEU 2191 HB3 -0.09 -0.08 0.18 -0.04 1.64 1.61 1x8mB1 LEU 2191 HG 0.04 -0.04 -0.56 -0.04 1.64 1.04 1x8mB1 LEU 2191 HD13 -0.01 0.06 -0.08 -0.04 0.93 0.86 1x8mB1 LEU 2191 HD23 0.02 0.07 -0.50 -0.04 0.89 0.45 1x8mB1 TRP 2192 H 0.28 0.50 0.34 -0.55 7.97 8.54 1x8mB1 TRP 2192 HA 0.11 0.40 1.16 -0.75 4.62 5.53 1x8mB1 TRP 2192 HB2 0.03 0.10 0.08 -0.04 3.23 3.39 1x8mB1 TRP 2192 HB3 0.03 -0.12 0.02 -0.04 3.23 3.11 1x8mB1 TRP 2192 HD1 0.01 0.02 0.02 -0.04 7.22 7.23 1x8mB1 TRP 2192 HE1 -0.02 -0.01 -0.04 -0.04 10.20 10.09 1x8mB1 TRP 2192 HE3 -0.01 -0.04 -0.03 -0.04 7.59 7.47 1x8mB1 TRP 2192 HZ2 -0.05 -0.01 -0.06 -0.04 7.44 7.28 1x8mB1 TRP 2192 HZ3 -0.06 -0.04 -0.14 -0.04 7.13 6.86 1x8mB1 TRP 2192 HH2 -0.06 -0.01 -0.09 -0.04 7.19 7.00 1x8mB1 ASN 2193 H 0.32 0.28 0.19 -0.55 8.53 8.77 1x8mB1 ASN 2193 HA 0.27 0.21 0.81 -0.75 4.76 5.30 1x8mB1 ASN 2193 HB2 0.48 -0.01 0.08 -0.04 2.88 3.39 1x8mB1 ASN 2193 HB3 0.43 0.04 -0.11 -0.04 2.79 3.11 1x8mB1 ASN 2193 HD21 -0.16 0.06 -0.16 -0.04 7.03 6.72 1x8mB1 ASN 2193 HD22 -0.56 -0.02 -0.11 -0.04 7.74 7.01 1x8mB1 THR 2194 H 0.25 0.12 -0.42 -0.55 8.28 7.69 1x8mB1 THR 2194 HA 0.07 0.06 0.06 -0.75 4.39 3.84 1x8mB1 THR 2194 HB 0.02 -0.02 0.02 -0.04 4.32 4.29 1x8mB1 THR 2194 HG23 0.05 0.09 0.13 -0.04 1.22 1.46 1x8mB1 ARG 2203 HA 0.04 -0.02 0.41 -0.75 4.34 4.02 1x8mB1 ARG 2203 HB2 0.06 -0.14 0.08 -0.04 1.90 1.86 1x8mB1 ARG 2203 HB3 0.06 0.01 0.14 -0.04 1.80 1.98 1x8mB1 ARG 2203 HG2 0.10 -0.00 -0.02 -0.04 1.67 1.71 1x8mB1 ARG 2203 HG3 0.07 0.06 -0.39 -0.04 1.67 1.37 1x8mB1 ARG 2203 HD2 0.08 0.05 -0.23 -0.04 3.22 3.08 1x8mB1 ARG 2203 HD3 0.07 -0.02 -0.08 -0.04 3.22 3.15 1x8mB1 MET 2204 H 0.02 0.35 0.30 -0.55 8.47 8.59 1x8mB1 MET 2204 HA -0.03 0.33 0.94 -0.75 4.52 5.01 1x8mB1 MET 2204 HB2 -0.02 0.05 0.05 -0.04 2.15 2.18 1x8mB1 MET 2204 HB3 -0.00 -0.13 -0.02 -0.04 2.03 1.84 1x8mB1 MET 2204 HG2 0.00 -0.02 -0.14 -0.04 2.63 2.43 1x8mB1 MET 2204 HG3 0.01 -0.03 0.05 -0.04 2.56 2.55 1x8mB1 MET 2204 HE3 -0.00 -0.00 -0.14 -0.04 2.10 1.92 1x8mB1 GLU 2205 H -0.05 0.57 0.30 -0.55 8.60 8.88 1x8mB1 GLU 2205 HA -0.01 0.25 1.09 -0.75 4.29 4.87 1x8mB1 GLU 2205 HB2 0.01 -0.01 -0.06 -0.04 2.09 1.98 1x8mB1 GLU 2205 HB3 -0.16 -0.00 0.07 -0.04 1.99 1.85 1x8mB1 GLU 2205 HG2 0.00 -0.05 -0.19 -0.04 2.34 2.06 1x8mB1 GLU 2205 HG3 0.01 0.11 -0.48 -0.04 2.34 1.94 1x8mB1 VAL 2206 H -0.07 0.51 0.39 -0.55 8.24 8.52 1x8mB1 VAL 2206 HA 0.08 0.30 1.07 -0.75 4.13 4.83 1x8mB1 VAL 2206 HB 0.03 -0.07 0.04 -0.04 2.12 2.07 1x8mB1 VAL 2206 HG13 0.09 0.00 -0.22 -0.04 0.97 0.80 1x8mB1 VAL 2206 HG23 0.00 -0.01 -0.21 -0.04 0.95 0.70 1x8mB1 TYR 2207 H 0.17 0.53 0.31 -0.55 8.29 8.75 1x8mB1 TYR 2207 HA 0.06 0.32 1.20 -0.75 4.56 5.38 1x8mB1 TYR 2207 HB2 -0.22 -0.02 0.10 -0.04 3.06 2.88 1x8mB1 TYR 2207 HB3 -0.49 -0.01 -0.08 -0.04 2.98 2.36 1x8mB1 TYR 2207 HD2 -0.16 -0.00 -0.21 -0.04 7.15 6.74 1x8mB1 TYR 2207 HE2 0.00 0.00 -0.15 -0.04 6.85 6.66 1x8mB1 PHE 2208 H 0.03 0.65 0.28 -0.55 8.34 8.74 1x8mB1 PHE 2208 HA -0.14 0.35 1.12 -0.75 4.62 5.20 1x8mB1 PHE 2208 HB2 -0.54 -0.02 -0.13 -0.04 3.15 2.42 1x8mB1 PHE 2208 HB3 -0.80 -0.06 0.14 -0.04 3.06 2.31 1x8mB1 PHE 2208 HD2 -0.38 -0.04 -0.26 -0.04 7.28 6.57 1x8mB1 PHE 2208 HE2 -0.29 0.01 -0.28 -0.04 7.38 6.78 1x8mB1 PHE 2208 HZ -0.14 -0.05 -0.10 -0.04 7.32 6.99 1x8mB1 TYR 2209 H -0.25 0.53 0.26 -0.55 8.29 8.28 1x8mB1 TYR 2209 HA 0.02 0.16 0.79 -0.75 4.56 4.78 1x8mB1 TYR 2209 HB2 -0.23 0.04 0.06 -0.04 3.06 2.89 1x8mB1 TYR 2209 HB3 -0.18 0.01 -0.10 -0.04 2.98 2.67 1x8mB1 TYR 2209 HD2 -0.14 0.06 -0.15 -0.04 7.15 6.87 1x8mB1 TYR 2209 HE2 -0.30 0.01 -0.20 -0.04 6.85 6.32 1x8mB1 PHE 2210 H -0.11 0.75 0.40 -0.55 8.34 8.83 1x8mB1 PHE 2210 HA -0.11 -0.12 0.78 -0.75 4.62 4.42 1x8mB1 PHE 2210 HB2 0.07 -0.14 0.20 -0.04 3.15 3.24 1x8mB1 PHE 2210 HB3 -0.27 0.07 -0.14 -0.04 3.06 2.68 1x8mB1 PHE 2210 HD2 -0.00 0.03 -0.07 -0.04 7.28 7.20 1x8mB1 PHE 2210 HE2 0.01 -0.00 -0.17 -0.04 7.38 7.18 1x8mB1 PHE 2210 HZ -0.04 0.01 -0.15 -0.04 7.32 7.10 1x8mB1 ASN 2211 H 0.35 0.14 0.16 -0.55 8.53 8.63 1x8mB1 ASN 2211 HA 0.16 0.03 0.34 -0.75 4.76 4.52 1x8mB1 ASN 2211 HB2 0.09 -0.00 -0.08 -0.04 2.88 2.85 1x8mB1 ASN 2211 HB3 -0.23 0.09 0.04 -0.04 2.79 2.65 1x8mB1 ASN 2211 HD21 0.05 -0.02 -0.00 -0.04 7.03 7.02 1x8mB1 ASN 2211 HD22 0.07 -0.00 -0.05 -0.04 7.74 7.72 1x8mB1 MET 2212 H 0.08 0.08 -0.11 -0.55 8.47 7.97 1x8mB1 MET 2212 HA 0.04 0.19 0.91 -0.75 4.52 4.90 1x8mB1 MET 2212 HB2 0.01 -0.00 -0.05 -0.04 2.15 2.07 1x8mB1 MET 2212 HB3 0.06 0.16 -0.10 -0.04 2.03 2.11 1x8mB1 MET 2212 HG2 0.04 -0.22 -0.24 -0.04 2.63 2.17 1x8mB1 MET 2212 HG3 0.00 0.01 -0.13 -0.04 2.56 2.40 1x8mB1 MET 2212 HE3 -0.22 0.01 -0.33 -0.04 2.10 1.52 1x8mB1 ASP 2213 H 0.03 0.15 0.12 -0.55 8.40 8.16 1x8mB1 ASP 2213 HA 0.03 0.06 0.39 -0.75 4.63 4.36 1x8mB1 ASP 2213 HB2 0.02 -0.09 0.02 -0.04 2.71 2.62 1x8mB1 ASP 2213 HB3 0.02 0.00 0.14 -0.04 2.70 2.82 1x8mB1 ASP 2214 H 0.03 0.13 0.19 -0.55 8.40 8.20 1x8mB1 ASP 2214 HA 0.04 0.17 0.49 -0.75 4.63 4.58 1x8mB1 ASP 2214 HB2 0.02 -0.04 0.10 -0.04 2.71 2.75 1x8mB1 ASP 2214 HB3 0.01 0.05 0.13 -0.04 2.70 2.85 1x8mB1 ASP 2215 H 0.02 -0.05 -0.36 -0.55 8.40 7.47 1x8mB1 ASP 2215 HA 0.03 0.20 0.70 -0.75 4.63 4.82 1x8mB1 ASP 2215 HB2 0.02 0.03 0.09 -0.04 2.71 2.80 1x8mB1 ASP 2215 HB3 0.02 -0.03 0.01 -0.04 2.70 2.66 1x8mB1 ALA 2216 H 0.02 0.27 -0.35 -0.55 8.40 7.79 1x8mB1 ALA 2216 HA -0.02 0.12 0.70 -0.75 4.34 4.38 1x8mB1 ALA 2216 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 1x8mB1 CYS 2217 H -0.13 0.15 0.27 -0.55 8.50 8.24 1x8mB1 CYS 2217 HA -0.37 0.24 0.64 -0.75 4.58 4.34 1x8mB1 CYS 2217 HB2 -0.78 0.01 -0.03 -0.04 2.97 2.12 1x8mB1 CYS 2217 HB3 -0.51 0.08 -0.27 -0.04 2.97 2.23 1x8mB1 VAL 2218 H -0.58 0.71 0.36 -0.55 8.24 8.17 1x8mB1 VAL 2218 HA -0.43 0.20 1.06 -0.75 4.13 4.21 1x8mB1 VAL 2218 HB -1.02 0.00 0.00 -0.04 2.12 1.06 1x8mB1 VAL 2218 HG13 -0.91 -0.00 -0.46 -0.04 0.97 -0.45 1x8mB1 VAL 2218 HG23 -0.93 -0.01 -0.29 -0.04 0.95 -0.32 1x8mB1 PHE 2219 H -0.15 0.94 0.32 -0.55 8.34 8.90 1x8mB1 PHE 2219 HA -0.26 0.08 0.72 -0.75 4.62 4.41 1x8mB1 PHE 2219 HB2 -0.37 0.04 0.21 -0.04 3.15 2.99 1x8mB1 PHE 2219 HB3 -0.33 -0.00 -0.04 -0.04 3.06 2.65 1x8mB1 PHE 2219 HD2 -0.62 0.06 -0.10 -0.04 7.28 6.58 1x8mB1 PHE 2219 HE2 -0.26 -0.00 -0.11 -0.04 7.38 6.97 1x8mB1 PHE 2219 HZ -0.15 -0.00 -0.08 -0.04 7.32 7.05 1x8mB1 HIS 2220 H -0.11 0.61 0.20 -0.55 8.41 8.56 1x8mB1 HIS 2220 HA -0.17 0.12 0.84 -0.75 4.63 4.66 1x8mB1 HIS 2220 HB2 -0.23 -0.02 -0.01 -0.04 3.26 2.96 1x8mB1 HIS 2220 HB3 -0.10 -0.05 0.14 -0.04 3.20 3.16 1x8mB1 HIS 2220 HD2 -0.07 -0.11 -0.38 -0.04 6.97 6.36 1x8mB1 HIS 2220 HE1 -0.82 -0.01 -0.17 -0.04 7.75 6.70 1x8mB1 MET 2221 H -0.38 0.79 0.34 -0.55 8.47 8.67 1x8mB1 MET 2221 HA -0.01 0.16 0.74 -0.75 4.52 4.67 1x8mB1 MET 2221 HB2 -0.12 -0.18 0.08 -0.04 2.15 1.89 1x8mB1 MET 2221 HB3 -0.02 0.03 -0.06 -0.04 2.03 1.94 1x8mB1 MET 2221 HG2 -0.03 0.04 -0.19 -0.04 2.63 2.42 1x8mB1 MET 2221 HG3 0.15 -0.05 -0.13 -0.04 2.56 2.48 1x8mB1 MET 2221 HE3 -0.00 0.02 -0.16 -0.04 2.10 1.91 1x8mB1 MET 2222 H -0.01 0.73 0.40 -0.55 8.47 9.05 1x8mB1 MET 2222 HA -0.06 0.43 0.76 -0.75 4.52 4.89 1x8mB1 MET 2222 HB2 -0.16 -0.11 0.16 -0.04 2.15 2.00 1x8mB1 MET 2222 HB3 0.01 0.08 -0.24 -0.04 2.03 1.83 1x8mB1 MET 2222 HG2 -0.02 0.02 -0.26 -0.04 2.63 2.33 1x8mB1 MET 2222 HG3 -0.05 -0.05 -0.32 -0.04 2.56 2.09 1x8mB1 MET 2222 HE3 -0.57 -0.02 -0.03 -0.04 2.10 1.44 1x8mB1 GLY 2223 H -0.00 0.10 0.17 -0.55 8.43 8.15 1x8mB1 GLY 2223 HA2 0.47 -0.04 0.34 -0.51 4.01 4.27 1x8mB1 GLY 2223 HA3 0.14 0.34 0.81 -0.51 4.01 4.78 1x8mB1 GLN 2224 H 0.20 0.10 0.10 -0.55 8.47 8.33 1x8mB1 GLN 2224 HA 0.24 0.38 0.54 -0.75 4.36 4.77 1x8mB1 GLN 2224 HB2 0.05 -0.21 0.07 -0.04 2.15 2.01 1x8mB1 GLN 2224 HB3 0.07 0.07 0.13 -0.04 2.02 2.25 1x8mB1 GLN 2224 HG2 0.07 0.10 0.07 -0.04 2.40 2.60 1x8mB1 GLN 2224 HG3 -0.02 -0.02 0.12 -0.04 2.39 2.43 1x8mB1 GLN 2224 HE21 -0.11 -0.01 -0.06 -0.04 6.97 6.75 1x8mB1 GLN 2224 HE22 -0.14 0.08 0.00 -0.04 7.69 7.59 1x8mB1 PRO 2225 HA 0.01 0.11 0.27 -0.51 4.44 4.32 1x8mB1 PRO 2225 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 1x8mB1 PRO 2225 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 1x8mB1 PRO 2225 HG2 0.02 -0.04 0.02 -0.04 2.03 1.99 1x8mB1 PRO 2225 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 1x8mB1 PRO 2225 HD2 0.08 0.04 0.22 -0.04 3.68 3.98 1x8mB1 PRO 2225 HD3 0.06 0.24 0.17 -0.04 3.65 4.08 1x8mB1 GLN 2226 H 0.03 -0.05 -0.57 -0.55 8.47 7.33 1x8mB1 GLN 2226 HA 0.01 0.24 0.88 -0.75 4.36 4.74 1x8mB1 GLN 2226 HB2 0.01 -0.04 -0.02 -0.04 2.15 2.06 1x8mB1 GLN 2226 HB3 0.01 0.02 0.03 -0.04 2.02 2.03 1x8mB1 GLN 2226 HG2 0.01 -0.06 -0.14 -0.04 2.40 2.17 1x8mB1 GLN 2226 HG3 0.00 -0.01 -0.04 -0.04 2.39 2.31 1x8mB1 GLN 2226 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.85 1x8mB1 GLN 2226 HE22 -0.00 -0.06 -0.24 -0.04 7.69 7.35 1x8mB1 GLU 2227 H 0.03 0.13 -0.17 -0.55 8.60 8.05 1x8mB1 GLU 2227 HA 0.02 0.22 0.86 -0.75 4.29 4.63 1x8mB1 GLU 2227 HB2 0.01 -0.15 0.18 -0.04 2.09 2.09 1x8mB1 GLU 2227 HB3 0.02 0.06 0.21 -0.04 1.99 2.23 1x8mB1 GLU 2227 HG2 0.00 -0.06 -0.18 -0.04 2.34 2.06 1x8mB1 GLU 2227 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.24 1x8mB1 THR 2228 H 0.03 0.14 -0.32 -0.55 8.28 7.58 1x8mB1 THR 2228 HA 0.05 0.19 0.67 -0.75 4.39 4.55 1x8mB1 THR 2228 HB 0.03 0.07 0.01 -0.04 4.32 4.38 1x8mB1 THR 2228 HG23 0.02 -0.01 -0.24 -0.04 1.22 0.95 1x8mB1 ARG 2229 H 0.03 0.62 0.34 -0.55 8.46 8.89 1x8mB1 ARG 2229 HA -0.05 0.13 0.79 -0.75 4.34 4.45 1x8mB1 ARG 2229 HB2 -0.01 -0.04 -0.11 -0.04 1.90 1.70 1x8mB1 ARG 2229 HB3 -0.07 -0.04 0.11 -0.04 1.80 1.75 1x8mB1 ARG 2229 HG2 0.03 0.04 -0.27 -0.04 1.67 1.43 1x8mB1 ARG 2229 HG3 0.03 0.01 -0.09 -0.04 1.67 1.58 1x8mB1 ARG 2229 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 1x8mB1 ARG 2229 HD3 -0.02 0.03 -0.05 -0.04 3.22 3.13 1x8mB1 HIS 2230 H -0.35 0.19 0.17 -0.55 8.41 7.88 1x8mB1 HIS 2230 HA 0.02 0.47 0.95 -0.75 4.63 5.31 1x8mB1 HIS 2230 HB2 0.09 -0.04 -0.17 -0.04 3.26 3.10 1x8mB1 HIS 2230 HB3 0.06 0.02 -0.27 -0.04 3.20 2.97 1x8mB1 HIS 2230 HD2 0.06 0.04 -0.12 -0.04 6.97 6.91 1x8mB1 HIS 2230 HE1 0.15 -0.03 -0.06 -0.04 7.75 7.76 1x8mB1 ILE 2231 H 0.12 0.60 0.23 -0.55 8.25 8.65 1x8mB1 ILE 2231 HA 0.07 0.10 0.86 -0.75 4.18 4.45 1x8mB1 ILE 2231 HB 0.05 0.02 0.05 -0.04 1.89 1.96 1x8mB1 ILE 2231 HG12 0.07 -0.01 -0.14 -0.04 1.49 1.37 1x8mB1 ILE 2231 HG13 0.05 -0.05 -0.50 -0.04 1.21 0.67 1x8mB1 ILE 2231 HG23 0.02 0.01 -0.18 -0.04 0.93 0.73 1x8mB1 ILE 2231 HD13 0.07 0.01 -0.16 -0.04 0.88 0.76 1x8mB1 VAL 2232 H -0.03 0.12 0.08 -0.55 8.24 7.85 1x8mB1 VAL 2232 HA -0.61 0.15 0.62 -0.75 4.13 3.53 1x8mB1 VAL 2232 HB -0.16 -0.02 0.09 -0.04 2.12 1.99 1x8mB1 VAL 2232 HG13 -0.67 0.00 -0.17 -0.04 0.97 0.10 1x8mB1 VAL 2232 HG23 -0.26 -0.00 -0.03 -0.04 0.95 0.61 1x8mB1 MET 2233 H -0.54 0.61 0.41 -0.55 8.47 8.40 1x8mB1 MET 2233 HA -0.17 0.17 1.08 -0.75 4.52 4.84 1x8mB1 MET 2233 HB2 -0.47 -0.02 0.08 -0.04 2.15 1.71 1x8mB1 MET 2233 HB3 -0.17 0.07 -0.08 -0.04 2.03 1.81 1x8mB1 MET 2233 HG2 -0.08 0.03 -0.26 -0.04 2.63 2.28 1x8mB1 MET 2233 HG3 -0.16 0.10 -0.50 -0.04 2.56 1.96 1x8mB1 MET 2233 HE3 0.07 0.03 -0.34 -0.04 2.10 1.82 1x8mB1 HIS 2234 H 0.02 0.17 0.13 -0.55 8.41 8.18 1x8mB1 HIS 2234 HA -0.14 0.20 0.86 -0.75 4.63 4.80 1x8mB1 HIS 2234 HB2 -0.06 0.04 0.05 -0.04 3.26 3.25 1x8mB1 HIS 2234 HB3 -0.05 0.00 0.15 -0.04 3.20 3.26 1x8mB1 HIS 2234 HD2 -0.07 0.20 -0.08 -0.04 6.97 6.97 1x8mB1 HIS 2234 HE1 -0.10 -0.03 -0.13 -0.04 7.75 7.45 1x8mB1 ASN 2235 H 0.06 0.20 0.08 -0.55 8.53 8.32 1x8mB1 ASN 2235 HA -0.00 -0.03 0.25 -0.75 4.76 4.22 1x8mB1 ASN 2235 HB2 0.04 0.20 0.09 -0.04 2.88 3.17 1x8mB1 ASN 2235 HB3 0.06 -0.02 0.08 -0.04 2.79 2.87 1x8mB1 ASN 2235 HD21 0.13 -0.09 -0.01 -0.04 7.03 7.02 1x8mB1 ASN 2235 HD22 0.09 0.02 -0.05 -0.04 7.74 7.76 1x8mB1 GLU 2236 H -0.07 0.19 0.37 -0.55 8.60 8.54 1x8mB1 GLU 2236 HA -0.53 0.10 0.48 -0.75 4.29 3.58 1x8mB1 GLU 2236 HB2 0.15 0.08 -0.29 -0.04 2.09 1.99 1x8mB1 GLU 2236 HB3 0.22 -0.10 0.28 -0.04 1.99 2.35 1x8mB1 GLU 2236 HG2 0.69 -0.01 0.01 -0.04 2.34 2.99 1x8mB1 GLU 2236 HG3 0.26 -0.08 0.11 -0.04 2.34 2.58 1x8mB1 GLN 2237 H -0.27 0.31 0.23 -0.55 8.47 8.20 1x8mB1 GLN 2237 HA 0.09 0.19 0.80 -0.75 4.36 4.68 1x8mB1 GLN 2237 HB2 0.00 -0.08 0.01 -0.04 2.15 2.04 1x8mB1 GLN 2237 HB3 0.04 0.01 0.13 -0.04 2.02 2.15 1x8mB1 GLN 2237 HG2 0.04 0.27 -0.05 -0.04 2.40 2.62 1x8mB1 GLN 2237 HG3 0.02 0.21 -0.54 -0.04 2.39 2.03 1x8mB1 GLN 2237 HE21 0.04 -0.12 0.04 -0.04 6.97 6.89 1x8mB1 GLN 2237 HE22 0.03 0.29 0.12 -0.04 7.69 8.10 1x8mB1 ALA 2238 H 0.10 0.39 0.28 -0.55 8.40 8.63 1x8mB1 ALA 2238 HA 0.09 0.43 1.18 -0.75 4.34 5.28 1x8mB1 ALA 2238 HB3 0.25 -0.04 -0.11 -0.04 1.41 1.47 1x8mB1 VAL 2239 H 0.05 0.38 0.33 -0.55 8.24 8.46 1x8mB1 VAL 2239 HA 0.06 0.49 1.03 -0.75 4.13 4.96 1x8mB1 VAL 2239 HB -0.15 0.06 -0.21 -0.04 2.12 1.79 1x8mB1 VAL 2239 HG13 -0.05 -0.00 -0.21 -0.04 0.97 0.66 1x8mB1 VAL 2239 HG23 -0.43 -0.04 -0.04 -0.04 0.95 0.41 1x8mB1 ILE 2240 H 0.15 0.48 0.27 -0.55 8.25 8.61 1x8mB1 ILE 2240 HA 0.08 0.08 0.74 -0.75 4.18 4.33 1x8mB1 ILE 2240 HB 0.28 -0.03 0.17 -0.04 1.89 2.28 1x8mB1 ILE 2240 HG12 0.10 0.17 0.07 -0.04 1.49 1.79 1x8mB1 ILE 2240 HG13 0.06 0.02 0.00 -0.04 1.21 1.26 1x8mB1 ILE 2240 HG23 0.07 -0.02 -0.13 -0.04 0.93 0.80 1x8mB1 ILE 2240 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.68 1x8mB1 SER 2241 H 0.06 0.80 0.34 -0.55 8.46 9.10 1x8mB1 SER 2241 HA -0.11 0.15 0.89 -0.75 4.49 4.67 1x8mB1 SER 2241 HB2 0.13 -0.03 -0.09 -0.04 3.95 3.91 1x8mB1 SER 2241 HB3 0.04 -0.02 0.16 -0.04 3.93 4.07 1x8mB1 PRO 2242 HA -0.18 0.03 0.43 -0.51 4.44 4.22 1x8mB1 PRO 2242 HB2 -1.17 -0.11 0.04 -0.04 2.28 1.00 1x8mB1 PRO 2242 HB3 -0.16 0.02 0.11 -0.04 2.02 1.95 1x8mB1 PRO 2242 HG2 -1.58 -0.06 0.02 -0.04 2.03 0.37 1x8mB1 PRO 2242 HG3 -0.53 0.04 0.05 -0.04 2.03 1.55 1x8mB1 PRO 2242 HD2 -0.44 0.15 0.28 -0.04 3.68 3.63 1x8mB1 PRO 2242 HD3 -0.02 0.21 -0.03 -0.04 3.65 3.76 1x8mB1 SER 2243 H -0.17 0.04 0.14 -0.55 8.46 7.92 1x8mB1 SER 2243 HA -0.04 0.46 0.39 -0.75 4.49 4.55 1x8mB1 SER 2243 HB2 0.07 -0.16 0.09 -0.04 3.95 3.92 1x8mB1 SER 2243 HB3 0.06 0.10 0.01 -0.04 3.93 4.06 1x8mB1 TRP 2244 H -0.47 -0.04 -0.15 -0.55 7.97 6.76 1x8mB1 TRP 2244 HA 0.03 0.17 0.51 -0.75 4.62 4.57 1x8mB1 TRP 2244 HB2 0.01 -0.04 0.13 -0.04 3.23 3.28 1x8mB1 TRP 2244 HB3 0.00 -0.02 0.08 -0.04 3.23 3.25 1x8mB1 TRP 2244 HD1 0.00 0.00 0.04 -0.04 7.22 7.22 1x8mB1 TRP 2244 HE1 0.07 0.20 0.05 -0.04 10.20 10.48 1x8mB1 TRP 2244 HE3 0.01 0.04 -0.59 -0.04 7.59 7.00 1x8mB1 TRP 2244 HZ2 0.19 0.10 -0.11 -0.04 7.44 7.59 1x8mB1 TRP 2244 HZ3 -0.03 -0.11 -0.04 -0.04 7.13 6.90 1x8mB1 TRP 2244 HH2 0.01 0.05 -0.03 -0.04 7.19 7.17 1x8mB1 SER 2245 H -0.40 0.46 -0.56 -0.55 8.46 7.42 1x8mB1 SER 2245 HA 0.13 0.20 0.68 -0.75 4.49 4.75 1x8mB1 SER 2245 HB2 -0.81 -0.19 -0.03 -0.04 3.95 2.88 1x8mB1 SER 2245 HB3 -0.52 0.17 -0.01 -0.04 3.93 3.54 1x8mB1 ILE 2246 H -0.02 0.27 0.15 -0.55 8.25 8.10 1x8mB1 ILE 2246 HA -0.34 0.13 0.70 -0.75 4.18 3.92 1x8mB1 ILE 2246 HB -0.08 0.01 -0.16 -0.04 1.89 1.61 1x8mB1 ILE 2246 HG12 0.00 0.28 -0.12 -0.04 1.49 1.61 1x8mB1 ILE 2246 HG13 -0.03 -0.05 -0.13 -0.04 1.21 0.96 1x8mB1 ILE 2246 HG23 -0.17 -0.04 -0.01 -0.04 0.93 0.68 1x8mB1 ILE 2246 HD13 -0.06 0.00 -0.17 -0.04 0.88 0.62 1x8mB1 HIS 2247 H -0.56 0.07 0.03 -0.55 8.41 7.41 1x8mB1 HIS 2247 HA -0.33 0.47 0.90 -0.75 4.63 4.92 1x8mB1 HIS 2247 HB2 -0.46 -0.05 0.12 -0.04 3.26 2.83 1x8mB1 HIS 2247 HB3 -0.18 0.04 -0.05 -0.04 3.20 2.96 1x8mB1 HIS 2247 HD2 0.16 -0.04 -0.21 -0.04 6.97 6.83 1x8mB1 HIS 2247 HE1 0.01 0.22 0.07 -0.04 7.75 8.00 1x8mB1 SER 2248 H -0.21 0.18 0.00 -0.55 8.46 7.89 1x8mB1 SER 2248 HA -0.03 0.17 0.68 -0.75 4.49 4.55 1x8mB1 SER 2248 HB2 0.06 -0.02 -0.01 -0.04 3.95 3.95 1x8mB1 SER 2248 HB3 0.27 0.00 0.02 -0.04 3.93 4.18 1x8mB1 GLY 2249 H 0.07 0.13 0.16 -0.55 8.43 8.25 1x8mB1 GLY 2249 HA2 -0.25 0.29 0.87 -0.51 4.01 4.40 1x8mB1 GLY 2249 HA3 -0.18 0.02 0.19 -0.51 4.01 3.54 1x8mB1 VAL 2250 H -0.40 0.57 0.28 -0.55 8.24 8.15 1x8mB1 VAL 2250 HA -0.79 0.47 1.16 -0.75 4.13 4.22 1x8mB1 VAL 2250 HB -0.59 -0.07 -0.04 -0.04 2.12 1.38 1x8mB1 VAL 2250 HG13 -1.52 0.02 -0.05 -0.04 0.97 -0.62 1x8mB1 VAL 2250 HG23 -1.41 0.02 -0.09 -0.04 0.95 -0.57 1x8mB1 GLY 2251 H -0.19 0.43 0.29 -0.55 8.43 8.42 1x8mB1 GLY 2251 HA2 -0.24 0.15 1.15 -0.51 4.01 4.55 1x8mB1 GLY 2251 HA3 -0.08 0.15 0.36 -0.51 4.01 3.93 1x8mB1 THR 2252 H -0.09 0.53 0.39 -0.55 8.28 8.56 1x8mB1 THR 2252 HA -0.03 0.07 0.53 -0.75 4.39 4.20 1x8mB1 THR 2252 HB -0.04 -0.13 0.22 -0.04 4.32 4.33 1x8mB1 THR 2252 HG23 -0.00 0.01 0.01 -0.04 1.22 1.20 1x8mB1 LYS 2253 H 0.01 0.21 0.00 -0.55 8.42 8.08 1x8mB1 LYS 2253 HA 0.02 0.13 0.56 -0.75 4.32 4.27 1x8mB1 LYS 2253 HB2 0.02 0.00 -0.01 -0.04 1.87 1.85 1x8mB1 LYS 2253 HB3 0.02 -0.07 0.16 -0.04 1.79 1.87 1x8mB1 LYS 2253 HG2 0.01 0.13 0.01 -0.04 1.46 1.57 1x8mB1 LYS 2253 HG3 0.00 -0.09 -0.45 -0.04 1.46 0.88 1x8mB1 LYS 2253 HD2 0.01 -0.09 -0.03 -0.04 1.69 1.54 1x8mB1 LYS 2253 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1x8mB1 LYS 2253 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 1x8mB1 LYS 2253 HE3 0.01 0.01 -0.11 -0.04 2.99 2.86 1x8mB1 ALA 2254 H 0.03 -0.00 0.14 -0.55 8.40 8.02 1x8mB1 ALA 2254 HA -0.01 0.25 0.44 -0.75 4.34 4.26 1x8mB1 ALA 2254 HB3 -0.02 -0.02 0.11 -0.04 1.41 1.44 1x8mB1 TYR 2255 H -0.31 0.32 0.28 -0.55 8.29 8.03 1x8mB1 TYR 2255 HA -0.04 0.19 0.60 -0.75 4.56 4.55 1x8mB1 TYR 2255 HB2 0.02 0.04 0.04 -0.04 3.06 3.12 1x8mB1 TYR 2255 HB3 -0.03 0.06 -0.23 -0.04 2.98 2.73 1x8mB1 TYR 2255 HD2 0.17 0.16 -0.27 -0.04 7.15 7.17 1x8mB1 TYR 2255 HE2 0.12 0.04 -0.17 -0.04 6.85 6.81 1x8mB1 THR 2256 H -0.07 0.48 0.28 -0.55 8.28 8.43 1x8mB1 THR 2256 HA -0.13 0.20 1.05 -0.75 4.39 4.75 1x8mB1 THR 2256 HB -0.22 -0.03 0.15 -0.04 4.32 4.19 1x8mB1 THR 2256 HG23 -0.24 0.01 -0.10 -0.04 1.22 0.85 1x8mB1 PHE 2257 H -0.32 0.62 0.37 -0.55 8.34 8.46 1x8mB1 PHE 2257 HA -0.02 0.16 0.81 -0.75 4.62 4.81 1x8mB1 PHE 2257 HB2 -0.21 0.06 -0.10 -0.04 3.15 2.86 1x8mB1 PHE 2257 HB3 -0.01 -0.01 -0.25 -0.04 3.06 2.75 1x8mB1 PHE 2257 HD2 0.30 0.04 -0.39 -0.04 7.28 7.19 1x8mB1 PHE 2257 HE2 0.35 -0.00 -0.17 -0.04 7.38 7.51 1x8mB1 PHE 2257 HZ 0.28 0.04 -0.10 -0.04 7.32 7.50 1x8mB1 ILE 2258 H 0.27 0.57 0.38 -0.55 8.25 8.92 1x8mB1 ILE 2258 HA -0.14 0.27 1.13 -0.75 4.18 4.69 1x8mB1 ILE 2258 HB -0.16 -0.06 0.14 -0.04 1.89 1.76 1x8mB1 ILE 2258 HG12 0.25 -0.04 -0.05 -0.04 1.49 1.60 1x8mB1 ILE 2258 HG13 -0.19 -0.02 -0.04 -0.04 1.21 0.93 1x8mB1 ILE 2258 HG23 -0.13 0.02 -0.09 -0.04 0.93 0.69 1x8mB1 ILE 2258 HD13 -0.15 0.00 -0.08 -0.04 0.88 0.61 1x8mB1 TRP 2259 H -0.80 0.55 0.40 -0.55 7.97 7.58 1x8mB1 TRP 2259 HA -0.26 0.37 1.13 -0.75 4.62 5.11 1x8mB1 TRP 2259 HB2 -0.26 0.05 -0.01 -0.04 3.23 2.96 1x8mB1 TRP 2259 HB3 -0.03 0.02 -0.07 -0.04 3.23 3.11 1x8mB1 TRP 2259 HD1 -0.13 0.03 -0.22 -0.04 7.22 6.86 1x8mB1 TRP 2259 HE1 -0.19 -0.03 -0.36 -0.04 10.20 9.58 1x8mB1 TRP 2259 HE3 -0.20 0.11 -0.49 -0.04 7.59 6.97 1x8mB1 TRP 2259 HZ2 -0.47 -0.02 -0.27 -0.04 7.44 6.65 1x8mB1 TRP 2259 HZ3 -0.29 0.04 -0.42 -0.04 7.13 6.42 1x8mB1 TRP 2259 HH2 -0.51 0.01 -0.29 -0.04 7.19 6.37 1x8mB1 GLY 2260 H -0.00 0.45 0.40 -0.55 8.43 8.74 1x8mB1 GLY 2260 HA2 0.01 0.34 1.07 -0.51 4.01 4.93 1x8mB1 GLY 2260 HA3 0.00 -0.05 0.36 -0.51 4.01 3.82 1x8mB1 MET 2261 H 0.12 0.47 0.42 -0.55 8.47 8.93 1x8mB1 MET 2261 HA 0.05 0.14 0.75 -0.75 4.52 4.71 1x8mB1 MET 2261 HB2 0.10 0.07 0.09 -0.04 2.15 2.36 1x8mB1 MET 2261 HB3 0.11 0.06 0.00 -0.04 2.03 2.15 1x8mB1 MET 2261 HG2 0.40 -0.04 -0.25 -0.04 2.63 2.70 1x8mB1 MET 2261 HG3 0.22 -0.05 -0.14 -0.04 2.56 2.56 1x8mB1 MET 2261 HE3 0.18 0.01 -0.30 -0.04 2.10 1.94 1x8mB1 VAL 2262 H 0.04 0.59 0.36 -0.55 8.24 8.68 1x8mB1 VAL 2262 HA 0.04 0.22 0.61 -0.75 4.13 4.25 1x8mB1 VAL 2262 HB 0.01 -0.02 0.07 -0.04 2.12 2.13 1x8mB1 VAL 2262 HG13 0.00 -0.01 -0.40 -0.04 0.97 0.52 1x8mB1 VAL 2262 HG23 0.01 0.02 -0.13 -0.04 0.95 0.81 1x8mB1 GLY 2263 H 0.03 0.22 0.08 -0.55 8.43 8.21 1x8mB1 GLY 2263 HA2 0.03 0.07 0.37 -0.51 4.01 3.97 1x8mB1 GLY 2263 HA3 0.04 0.10 0.74 -0.51 4.01 4.38 1x8mB1 GLU 2264 H 0.04 0.11 0.17 -0.55 8.60 8.38 1x8mB1 GLU 2264 HA 0.03 0.29 1.11 -0.75 4.29 4.96 1x8mB1 GLU 2264 HB2 0.04 0.01 0.12 -0.04 2.09 2.21 1x8mB1 GLU 2264 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 1x8mB1 GLU 2264 HG2 0.04 -0.00 -0.12 -0.04 2.34 2.22 1x8mB1 GLU 2264 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 1x8mB1 ASN 2265 H 0.04 -0.06 0.10 -0.55 8.53 8.06 1x8mB1 ASN 2265 HA 0.03 0.22 0.46 -0.75 4.76 4.72 1x8mB1 ASN 2265 HB2 0.03 0.03 0.17 -0.04 2.88 3.07 1x8mB1 ASN 2265 HB3 0.03 0.14 -0.27 -0.04 2.79 2.65 1x8mB1 ASN 2265 HD21 0.02 0.04 -0.02 -0.04 7.03 7.03 1x8mB1 ASN 2265 HD22 0.03 0.03 -0.01 -0.04 7.74 7.74 1x8mB1 GLN 2266 H 0.05 0.02 0.01 -0.55 8.47 8.01 1x8mB1 GLN 2266 HA 0.09 0.06 0.22 -0.75 4.36 3.97 1x8mB1 GLN 2266 HB2 0.03 0.14 -0.27 -0.04 2.15 2.01 1x8mB1 GLN 2266 HB3 0.05 -0.04 0.18 -0.04 2.02 2.17 1x8mB1 GLN 2266 HG2 0.04 0.19 -0.12 -0.04 2.40 2.46 1x8mB1 GLN 2266 HG3 0.03 -0.09 -0.17 -0.04 2.39 2.12 1x8mB1 GLN 2266 HE21 -0.04 0.05 -0.05 -0.04 6.97 6.88 1x8mB1 GLN 2266 HE22 0.00 -0.05 -0.14 -0.04 7.69 7.46 1x8mB1 VAL 2267 H 0.07 -0.02 -0.55 -0.55 8.24 7.19 1x8mB1 VAL 2267 HA 0.09 0.14 0.92 -0.75 4.13 4.52 1x8mB1 VAL 2267 HB 0.04 -0.06 0.04 -0.04 2.12 2.10 1x8mB1 VAL 2267 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.80 1x8mB1 VAL 2267 HG23 0.03 0.08 -0.06 -0.04 0.95 0.97 1x8mB1 PHE 2268 H 0.21 0.20 -0.04 -0.55 8.34 8.16 1x8mB1 PHE 2268 HA -0.07 0.18 0.33 -0.75 4.62 4.30 1x8mB1 PHE 2268 HB2 -0.00 0.04 -0.12 -0.04 3.15 3.02 1x8mB1 PHE 2268 HB3 -0.02 0.01 -0.01 -0.04 3.06 3.00 1x8mB1 PHE 2268 HD2 -0.24 0.01 -0.12 -0.04 7.28 6.89 1x8mB1 PHE 2268 HE2 -0.51 0.01 -0.13 -0.04 7.38 6.71 1x8mB1 PHE 2268 HZ -0.78 0.01 -0.13 -0.04 7.32 6.38