============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 6 0.840 47.380 31.661 84.074 -99.200 -91.000 HIS 12 0.900 43.131 35.930 89.932 -99.200 -91.000 PHE 13 1.000 49.710 30.384 88.998 -99.200 -91.000 HIS 32 0.900 47.600 26.761 101.891 -99.200 -91.000 TYR 46 0.840 38.057 11.300 93.341 -99.200 -91.000 TYR 55 0.840 40.925 14.167 97.776 -99.200 -91.000 TYR 65 0.840 32.503 21.158 99.690 -99.200 -91.000 PHE 76 1.000 35.005 19.392 90.640 -99.200 -91.000 HIS 84 0.900 45.412 22.140 72.322 -99.200 -91.000 TYR 85 0.840 44.174 28.304 79.080 -99.200 -91.000 TYR 88 0.840 39.804 20.687 85.443 -99.200 -91.000 HIS 93 0.900 25.807 19.350 92.003 -99.200 -91.000 TRP 98 1.040 25.221 24.325 88.590 -99.200 -91.000 TRP6 98 1.020 24.432 23.602 90.696 -99.200 -91.000 PHE 99 1.000 31.099 24.183 82.501 -99.200 -91.000 HIS 115 0.900 28.237 31.366 79.908 -99.200 -91.000 TYR 116 0.840 31.717 24.231 76.224 -99.200 -91.000 PHE 123 1.000 40.070 26.888 86.482 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hknB1 LYS 2010 HA 0.00 -0.07 0.23 -0.75 4.32 3.73 1hknB1 LYS 2010 HB2 0.01 0.14 0.02 -0.04 1.87 2.00 1hknB1 LYS 2010 HB3 0.01 -0.09 0.06 -0.04 1.79 1.73 1hknB1 LYS 2010 HG2 0.02 -0.09 0.07 -0.04 1.46 1.41 1hknB1 LYS 2010 HG3 0.02 0.06 -0.05 -0.04 1.46 1.45 1hknB1 LYS 2010 HD2 0.01 0.12 -0.02 -0.04 1.69 1.76 1hknB1 LYS 2010 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 1hknB1 LYS 2010 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 1hknB1 LYS 2010 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1hknB1 PRO 2011 HA -0.00 0.11 0.61 -0.51 4.44 4.65 1hknB1 PRO 2011 HB2 -0.02 -0.05 0.03 -0.04 2.28 2.20 1hknB1 PRO 2011 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.93 1hknB1 PRO 2011 HG2 -0.01 0.07 -0.03 -0.04 2.03 2.01 1hknB1 PRO 2011 HG3 -0.02 -0.02 0.03 -0.04 2.03 1.98 1hknB1 PRO 2011 HD2 -0.00 0.14 0.16 -0.04 3.68 3.94 1hknB1 PRO 2011 HD3 -0.01 0.06 0.14 -0.04 3.65 3.80 1hknB1 LYS 2012 H -0.01 0.64 0.44 -0.55 8.42 8.94 1hknB1 LYS 2012 HA 0.01 -0.02 0.58 -0.75 4.32 4.14 1hknB1 LYS 2012 HB2 0.04 -0.09 -0.31 -0.04 1.87 1.47 1hknB1 LYS 2012 HB3 0.02 0.24 -0.23 -0.04 1.79 1.79 1hknB1 LYS 2012 HG2 0.02 0.01 -0.14 -0.04 1.46 1.31 1hknB1 LYS 2012 HG3 0.03 -0.03 -0.39 -0.04 1.46 1.02 1hknB1 LYS 2012 HD2 0.05 -0.09 -0.14 -0.04 1.69 1.48 1hknB1 LYS 2012 HD3 0.06 -0.07 -0.15 -0.04 1.68 1.47 1hknB1 LYS 2012 HE2 0.03 0.09 -0.15 -0.04 2.99 2.93 1hknB1 LYS 2012 HE3 0.04 0.07 -0.07 -0.04 2.99 2.98 1hknB1 LEU 2013 H 0.05 0.53 0.34 -0.55 8.37 8.75 1hknB1 LEU 2013 HA 0.07 0.28 0.96 -0.75 4.35 4.91 1hknB1 LEU 2013 HB2 0.20 -0.02 0.08 -0.04 1.64 1.86 1hknB1 LEU 2013 HB3 0.27 -0.03 0.07 -0.04 1.64 1.90 1hknB1 LEU 2013 HG -0.02 0.04 0.01 -0.04 1.64 1.63 1hknB1 LEU 2013 HD13 -0.30 -0.00 -0.02 -0.04 0.93 0.56 1hknB1 LEU 2013 HD23 -0.08 0.01 -0.15 -0.04 0.89 0.62 1hknB1 LEU 2014 H 0.19 0.25 0.18 -0.55 8.37 8.45 1hknB1 LEU 2014 HA 0.18 0.28 0.80 -0.75 4.35 4.86 1hknB1 LEU 2014 HB2 -0.03 -0.05 0.14 -0.04 1.64 1.65 1hknB1 LEU 2014 HB3 0.03 -0.01 -0.10 -0.04 1.64 1.51 1hknB1 LEU 2014 HG -0.06 0.03 -0.35 -0.04 1.64 1.21 1hknB1 LEU 2014 HD13 -0.53 -0.01 -0.16 -0.04 0.93 0.19 1hknB1 LEU 2014 HD23 0.07 0.04 -0.20 -0.04 0.89 0.76 1hknB1 TYR 2015 H 0.28 0.64 0.16 -0.55 8.29 8.82 1hknB1 TYR 2015 HA -0.13 0.18 0.72 -0.75 4.56 4.58 1hknB1 TYR 2015 HB2 -0.08 0.03 -0.05 -0.04 3.06 2.91 1hknB1 TYR 2015 HB3 -0.05 0.02 0.16 -0.04 2.98 3.06 1hknB1 TYR 2015 HD2 -0.59 -0.03 -0.22 -0.04 7.15 6.28 1hknB1 TYR 2015 HE2 -0.15 0.08 -0.13 -0.04 6.85 6.61 1hknB1 CYS 2016 H -0.34 0.90 0.30 -0.55 8.50 8.81 1hknB1 CYS 2016 HA -0.52 0.41 0.94 -0.75 4.58 4.65 1hknB1 CYS 2016 HB2 -0.45 0.05 0.02 -0.04 2.97 2.54 1hknB1 CYS 2016 HB3 -0.25 -0.11 0.22 -0.04 2.97 2.80 1hknB1 SER 2017 H -0.18 0.44 0.23 -0.55 8.46 8.40 1hknB1 SER 2017 HA -0.31 0.06 0.32 -0.75 4.49 3.82 1hknB1 SER 2017 HB2 -0.17 0.01 0.04 -0.04 3.95 3.79 1hknB1 SER 2017 HB3 0.01 0.03 0.07 -0.04 3.93 3.99 1hknB1 ASN 2018 H -0.29 0.16 -0.35 -0.55 8.53 7.50 1hknB1 ASN 2018 HA -0.15 0.02 0.28 -0.75 4.76 4.15 1hknB1 ASN 2018 HB2 -0.22 0.10 -0.37 -0.04 2.88 2.35 1hknB1 ASN 2018 HB3 -0.17 0.04 -0.08 -0.04 2.79 2.54 1hknB1 ASN 2018 HD21 -0.10 -0.14 0.03 -0.04 7.03 6.78 1hknB1 ASN 2018 HD22 -0.13 0.62 0.10 -0.04 7.74 8.29 1hknB1 GLY 2019 H -0.09 0.07 -0.13 -0.55 8.43 7.72 1hknB1 GLY 2019 HA2 0.00 0.22 0.92 -0.51 4.01 4.64 1hknB1 GLY 2019 HA3 0.18 0.04 0.29 -0.51 4.01 4.00 1hknB1 GLY 2020 H -0.26 0.29 -0.02 -0.55 8.43 7.89 1hknB1 GLY 2020 HA2 -0.67 0.02 0.21 -0.51 4.01 3.05 1hknB1 GLY 2020 HA3 -0.13 0.09 0.53 -0.51 4.01 3.99 1hknB1 HIS 2021 H -0.16 0.13 0.05 -0.55 8.41 7.88 1hknB1 HIS 2021 HA -0.10 0.26 0.71 -0.75 4.63 4.74 1hknB1 HIS 2021 HB2 -0.08 -0.04 -0.10 -0.04 3.26 3.00 1hknB1 HIS 2021 HB3 0.01 -0.09 -0.22 -0.04 3.20 2.86 1hknB1 HIS 2021 HD2 0.02 -0.01 -0.47 -0.04 6.97 6.47 1hknB1 HIS 2021 HE1 -0.05 0.36 -0.07 -0.04 7.75 7.95 1hknB1 PHE 2022 H 0.25 0.79 0.28 -0.55 8.34 9.11 1hknB1 PHE 2022 HA 0.18 0.22 0.77 -0.75 4.62 5.03 1hknB1 PHE 2022 HB2 0.10 -0.02 0.11 -0.04 3.15 3.29 1hknB1 PHE 2022 HB3 0.09 0.06 0.04 -0.04 3.06 3.21 1hknB1 PHE 2022 HD2 0.12 0.04 -0.14 -0.04 7.28 7.26 1hknB1 PHE 2022 HE2 0.05 0.05 -0.07 -0.04 7.38 7.37 1hknB1 PHE 2022 HZ -0.02 -0.00 -0.05 -0.04 7.32 7.21 1hknB1 LEU 2023 H 0.23 0.64 0.36 -0.55 8.37 9.06 1hknB1 LEU 2023 HA 0.12 0.06 0.44 -0.75 4.35 4.22 1hknB1 LEU 2023 HB2 -0.00 0.00 0.08 -0.04 1.64 1.68 1hknB1 LEU 2023 HB3 -0.04 -0.04 0.11 -0.04 1.64 1.63 1hknB1 LEU 2023 HG -0.10 0.00 -0.25 -0.04 1.64 1.25 1hknB1 LEU 2023 HD13 -0.02 0.03 -0.06 -0.04 0.93 0.83 1hknB1 LEU 2023 HD23 -0.48 -0.01 -0.13 -0.04 0.89 0.22 1hknB1 ARG 2024 H 0.05 0.73 0.40 -0.55 8.46 9.09 1hknB1 ARG 2024 HA 0.06 0.30 0.97 -0.75 4.34 4.91 1hknB1 ARG 2024 HB2 0.11 0.05 -0.31 -0.04 1.90 1.70 1hknB1 ARG 2024 HB3 0.07 -0.07 -0.21 -0.04 1.80 1.55 1hknB1 ARG 2024 HG2 0.04 -0.08 -0.55 -0.04 1.67 1.04 1hknB1 ARG 2024 HG3 0.12 0.11 -0.32 -0.04 1.67 1.53 1hknB1 ARG 2024 HD2 0.10 -0.09 -0.19 -0.04 3.22 3.01 1hknB1 ARG 2024 HD3 0.10 -0.00 -0.22 -0.04 3.22 3.06 1hknB1 ILE 2025 H 0.04 0.50 0.12 -0.55 8.25 8.37 1hknB1 ILE 2025 HA -0.01 0.20 0.90 -0.75 4.18 4.52 1hknB1 ILE 2025 HB 0.00 -0.04 0.11 -0.04 1.89 1.91 1hknB1 ILE 2025 HG12 -0.04 0.02 -0.24 -0.04 1.49 1.20 1hknB1 ILE 2025 HG13 -0.03 -0.02 -0.28 -0.04 1.21 0.84 1hknB1 ILE 2025 HG23 -0.01 0.02 -0.24 -0.04 0.93 0.67 1hknB1 ILE 2025 HD13 -0.05 -0.01 -0.23 -0.04 0.88 0.54 1hknB1 LEU 2026 H -0.04 0.59 0.12 -0.55 8.37 8.49 1hknB1 LEU 2026 HA -0.34 0.09 0.42 -0.75 4.35 3.76 1hknB1 LEU 2026 HB2 -0.06 -0.06 0.07 -0.04 1.64 1.55 1hknB1 LEU 2026 HB3 -0.13 -0.06 0.08 -0.04 1.64 1.49 1hknB1 LEU 2026 HG -0.04 0.06 -0.14 -0.04 1.64 1.48 1hknB1 LEU 2026 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1hknB1 LEU 2026 HD23 -0.09 0.00 -0.06 -0.04 0.89 0.70 1hknB1 PRO 2027 HA -0.06 0.15 0.45 -0.51 4.44 4.48 1hknB1 PRO 2027 HB2 -0.03 0.06 0.01 -0.04 2.28 2.28 1hknB1 PRO 2027 HB3 -0.03 0.06 0.11 -0.04 2.02 2.12 1hknB1 PRO 2027 HG2 -0.10 -0.04 0.10 -0.04 2.03 1.95 1hknB1 PRO 2027 HG3 -0.11 0.07 0.08 -0.04 2.03 2.03 1hknB1 PRO 2027 HD2 -0.35 0.05 0.21 -0.04 3.68 3.56 1hknB1 PRO 2027 HD3 -1.07 0.15 0.17 -0.04 3.65 2.86 1hknB1 ASP 2028 H -0.06 0.06 -0.22 -0.55 8.40 7.63 1hknB1 ASP 2028 HA -0.00 0.17 0.45 -0.75 4.63 4.50 1hknB1 ASP 2028 HB2 -0.00 0.05 0.15 -0.04 2.71 2.86 1hknB1 ASP 2028 HB3 -0.02 0.00 0.07 -0.04 2.70 2.72 1hknB1 GLY 2029 H -0.01 0.47 -0.74 -0.55 8.43 7.61 1hknB1 GLY 2029 HA2 0.05 0.05 0.28 -0.51 4.01 3.89 1hknB1 GLY 2029 HA3 0.07 0.17 0.61 -0.51 4.01 4.35 1hknB1 THR 2030 H 0.00 -0.04 -0.35 -0.55 8.28 7.33 1hknB1 THR 2030 HA 0.04 0.15 0.56 -0.75 4.39 4.38 1hknB1 THR 2030 HB -0.01 -0.11 0.00 -0.04 4.32 4.16 1hknB1 THR 2030 HG23 0.00 0.01 -0.18 -0.04 1.22 1.01 1hknB1 VAL 2031 H 0.03 0.24 0.17 -0.55 8.24 8.13 1hknB1 VAL 2031 HA 0.00 0.33 1.17 -0.75 4.13 4.87 1hknB1 VAL 2031 HB 0.01 -0.03 0.03 -0.04 2.12 2.09 1hknB1 VAL 2031 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.78 1hknB1 VAL 2031 HG23 0.00 0.01 -0.31 -0.04 0.95 0.61 1hknB1 ASP 2032 H 0.01 0.65 0.30 -0.55 8.40 8.81 1hknB1 ASP 2032 HA -0.01 0.08 0.57 -0.75 4.63 4.52 1hknB1 ASP 2032 HB2 -0.02 0.13 0.26 -0.04 2.71 3.04 1hknB1 ASP 2032 HB3 -0.01 -0.03 -0.14 -0.04 2.70 2.48 1hknB1 GLY 2033 H -0.03 0.52 0.30 -0.55 8.43 8.68 1hknB1 GLY 2033 HA2 0.11 0.34 0.93 -0.51 4.01 4.88 1hknB1 GLY 2033 HA3 0.05 -0.05 0.19 -0.51 4.01 3.69 1hknB1 THR 2034 H 0.24 0.61 0.24 -0.55 8.28 8.83 1hknB1 THR 2034 HA 0.25 0.19 0.81 -0.75 4.39 4.89 1hknB1 THR 2034 HB 0.13 0.06 -0.10 -0.04 4.32 4.37 1hknB1 THR 2034 HG23 0.17 0.04 -0.10 -0.04 1.22 1.29 1hknB1 ARG 2035 H 0.10 0.17 0.15 -0.55 8.46 8.33 1hknB1 ARG 2035 HA 0.13 0.26 0.78 -0.75 4.34 4.75 1hknB1 ARG 2035 HB2 0.00 -0.06 0.07 -0.04 1.90 1.87 1hknB1 ARG 2035 HB3 0.00 0.04 0.16 -0.04 1.80 1.96 1hknB1 ARG 2035 HG2 -0.56 0.15 -0.17 -0.04 1.67 1.05 1hknB1 ARG 2035 HG3 -0.30 -0.08 -0.04 -0.04 1.67 1.21 1hknB1 ARG 2035 HD2 -0.10 -0.09 0.02 -0.04 3.22 3.00 1hknB1 ARG 2035 HD3 -0.13 0.02 0.06 -0.04 3.22 3.13 1hknB1 ASP 2036 H 0.13 -0.00 -0.15 -0.55 8.40 7.84 1hknB1 ASP 2036 HA 0.07 0.13 0.60 -0.75 4.63 4.67 1hknB1 ASP 2036 HB2 0.05 0.06 0.09 -0.04 2.71 2.87 1hknB1 ASP 2036 HB3 0.06 -0.01 0.16 -0.04 2.70 2.88 1hknB1 ARG 2037 H 0.01 0.28 0.22 -0.55 8.46 8.42 1hknB1 ARG 2037 HA -0.50 0.12 0.32 -0.75 4.34 3.52 1hknB1 ARG 2037 HB2 -0.14 0.07 0.11 -0.04 1.90 1.90 1hknB1 ARG 2037 HB3 -0.11 -0.03 0.03 -0.04 1.80 1.66 1hknB1 ARG 2037 HG2 -0.31 0.03 0.11 -0.04 1.67 1.45 1hknB1 ARG 2037 HG3 -0.56 0.02 0.03 -0.04 1.67 1.12 1hknB1 ARG 2037 HD2 -0.10 -0.01 -0.06 -0.04 3.22 3.00 1hknB1 ARG 2037 HD3 -0.12 0.04 -0.02 -0.04 3.22 3.08 1hknB1 SER 2038 H -0.04 -0.06 -0.48 -0.55 8.46 7.34 1hknB1 SER 2038 HA -0.07 0.20 0.55 -0.75 4.49 4.42 1hknB1 SER 2038 HB2 -0.02 -0.06 -0.04 -0.04 3.95 3.79 1hknB1 SER 2038 HB3 -0.03 0.02 0.03 -0.04 3.93 3.90 1hknB1 ASP 2039 H -0.03 0.31 -0.30 -0.55 8.40 7.83 1hknB1 ASP 2039 HA 0.00 -0.03 0.35 -0.75 4.63 4.20 1hknB1 ASP 2039 HB2 0.04 0.07 0.11 -0.04 2.71 2.89 1hknB1 ASP 2039 HB3 0.02 0.05 -0.03 -0.04 2.70 2.70 1hknB1 GLN 2040 H -0.08 0.10 0.19 -0.55 8.47 8.12 1hknB1 GLN 2040 HA -0.14 0.22 0.54 -0.75 4.36 4.24 1hknB1 GLN 2040 HB2 -0.50 -0.04 0.06 -0.04 2.15 1.63 1hknB1 GLN 2040 HB3 -0.25 0.03 0.14 -0.04 2.02 1.90 1hknB1 GLN 2040 HG2 -0.09 -0.05 0.13 -0.04 2.40 2.35 1hknB1 GLN 2040 HG3 -0.12 -0.00 0.06 -0.04 2.39 2.29 1hknB1 GLN 2040 HE21 -0.05 0.01 0.02 -0.04 6.97 6.91 1hknB1 GLN 2040 HE22 -0.06 -0.04 0.03 -0.04 7.69 7.58 1hknB1 HIS 2041 H -0.01 0.04 -0.24 -0.55 8.41 7.65 1hknB1 HIS 2041 HA -0.02 0.19 0.89 -0.75 4.63 4.94 1hknB1 HIS 2041 HB2 0.00 -0.05 -0.07 -0.04 3.26 3.11 1hknB1 HIS 2041 HB3 -0.01 0.26 0.09 -0.04 3.20 3.49 1hknB1 HIS 2041 HD2 -0.01 0.02 -0.06 -0.04 6.97 6.87 1hknB1 HIS 2041 HE1 -0.00 0.02 -0.00 -0.04 7.75 7.72 1hknB1 ILE 2042 H -0.02 0.27 -0.45 -0.55 8.25 7.50 1hknB1 ILE 2042 HA 0.05 0.33 0.97 -0.75 4.18 4.78 1hknB1 ILE 2042 HB 0.08 -0.01 0.06 -0.04 1.89 1.98 1hknB1 ILE 2042 HG12 -0.07 0.21 -0.10 -0.04 1.49 1.49 1hknB1 ILE 2042 HG13 -0.10 0.01 -0.31 -0.04 1.21 0.77 1hknB1 ILE 2042 HG23 0.10 -0.03 -0.26 -0.04 0.93 0.70 1hknB1 ILE 2042 HD13 -0.36 0.03 -0.06 -0.04 0.88 0.46 1hknB1 GLN 2043 H -0.04 0.08 -0.15 -0.55 8.47 7.81 1hknB1 GLN 2043 HA -0.04 0.15 0.54 -0.75 4.36 4.25 1hknB1 GLN 2043 HB2 -0.06 -0.12 0.24 -0.04 2.15 2.18 1hknB1 GLN 2043 HB3 -0.05 0.05 0.04 -0.04 2.02 2.02 1hknB1 GLN 2043 HG2 -0.08 -0.05 0.02 -0.04 2.40 2.25 1hknB1 GLN 2043 HG3 -0.07 0.01 0.06 -0.04 2.39 2.35 1hknB1 GLN 2043 HE21 -0.05 0.04 -0.02 -0.04 6.97 6.89 1hknB1 GLN 2043 HE22 -0.05 -0.03 -0.00 -0.04 7.69 7.56 1hknB1 LEU 2044 H -0.02 0.68 0.40 -0.55 8.37 8.88 1hknB1 LEU 2044 HA -0.05 0.24 1.06 -0.75 4.35 4.85 1hknB1 LEU 2044 HB2 -0.04 0.07 0.01 -0.04 1.64 1.64 1hknB1 LEU 2044 HB3 -0.07 -0.08 -0.15 -0.04 1.64 1.30 1hknB1 LEU 2044 HG -0.02 0.24 -0.19 -0.04 1.64 1.63 1hknB1 LEU 2044 HD13 -0.10 -0.03 -0.14 -0.04 0.93 0.62 1hknB1 LEU 2044 HD23 -0.05 -0.01 -0.43 -0.04 0.89 0.37 1hknB1 GLN 2045 H -0.06 0.89 0.34 -0.55 8.47 9.10 1hknB1 GLN 2045 HA -0.01 0.18 0.85 -0.75 4.36 4.63 1hknB1 GLN 2045 HB2 -0.03 -0.04 -0.06 -0.04 2.15 1.98 1hknB1 GLN 2045 HB3 -0.05 -0.06 0.09 -0.04 2.02 1.95 1hknB1 GLN 2045 HG2 -0.01 -0.05 -0.12 -0.04 2.40 2.19 1hknB1 GLN 2045 HG3 0.02 0.03 -0.33 -0.04 2.39 2.07 1hknB1 GLN 2045 HE21 -0.00 0.03 -0.10 -0.04 6.97 6.86 1hknB1 GLN 2045 HE22 -0.01 -0.07 -0.08 -0.04 7.69 7.49 1hknB1 LEU 2046 H 0.03 0.31 0.12 -0.55 8.37 8.28 1hknB1 LEU 2046 HA 0.08 0.32 1.04 -0.75 4.35 5.03 1hknB1 LEU 2046 HB2 0.05 0.07 0.08 -0.04 1.64 1.80 1hknB1 LEU 2046 HB3 0.09 -0.03 -0.08 -0.04 1.64 1.58 1hknB1 LEU 2046 HG 0.00 0.01 -0.10 -0.04 1.64 1.51 1hknB1 LEU 2046 HD13 -0.04 -0.02 -0.33 -0.04 0.93 0.50 1hknB1 LEU 2046 HD23 0.09 -0.01 -0.14 -0.04 0.89 0.79 1hknB1 SER 2047 H 0.17 0.46 0.37 -0.55 8.46 8.91 1hknB1 SER 2047 HA 0.10 0.20 0.87 -0.75 4.49 4.90 1hknB1 SER 2047 HB2 0.13 0.03 0.00 -0.04 3.95 4.07 1hknB1 SER 2047 HB3 0.12 0.06 -0.15 -0.04 3.93 3.92 1hknB1 ALA 2048 H 0.09 0.19 0.13 -0.55 8.40 8.26 1hknB1 ALA 2048 HA 0.07 0.28 1.17 -0.75 4.34 5.11 1hknB1 ALA 2048 HB3 0.05 0.02 0.02 -0.04 1.41 1.46 1hknB1 GLU 2049 H 0.01 0.27 0.07 -0.55 8.60 8.40 1hknB1 GLU 2049 HA 0.13 0.05 0.44 -0.75 4.29 4.17 1hknB1 GLU 2049 HB2 -0.11 0.00 -0.00 -0.04 2.09 1.94 1hknB1 GLU 2049 HB3 -0.05 -0.18 0.13 -0.04 1.99 1.85 1hknB1 GLU 2049 HG2 -0.01 -0.04 -0.05 -0.04 2.34 2.20 1hknB1 GLU 2049 HG3 0.04 0.02 -0.13 -0.04 2.34 2.22 1hknB1 SER 2050 H -0.01 0.06 0.10 -0.55 8.46 8.05 1hknB1 SER 2050 HA 0.01 0.21 0.75 -0.75 4.49 4.71 1hknB1 SER 2050 HB2 -0.01 -0.00 -0.01 -0.04 3.95 3.89 1hknB1 SER 2050 HB3 -0.00 -0.04 0.13 -0.04 3.93 3.98 1hknB1 VAL 2051 H 0.01 0.12 0.12 -0.55 8.24 7.94 1hknB1 VAL 2051 HA 0.02 0.07 0.43 -0.75 4.13 3.89 1hknB1 VAL 2051 HB 0.00 -0.01 0.13 -0.04 2.12 2.21 1hknB1 VAL 2051 HG13 0.01 0.02 -0.03 -0.04 0.97 0.93 1hknB1 VAL 2051 HG23 0.01 0.01 0.08 -0.04 0.95 1.01 1hknB1 GLY 2052 H 0.02 0.15 0.21 -0.55 8.43 8.27 1hknB1 GLY 2052 HA2 0.02 0.07 0.41 -0.51 4.01 3.99 1hknB1 GLY 2052 HA3 0.00 0.09 0.50 -0.51 4.01 4.10 1hknB1 GLU 2053 H 0.01 0.52 -0.32 -0.55 8.60 8.26 1hknB1 GLU 2053 HA -0.01 0.29 1.05 -0.75 4.29 4.87 1hknB1 GLU 2053 HB2 -0.05 -0.35 0.12 -0.04 2.09 1.78 1hknB1 GLU 2053 HB3 -0.10 0.01 0.03 -0.04 1.99 1.89 1hknB1 GLU 2053 HG2 -0.03 0.09 -0.23 -0.04 2.34 2.12 1hknB1 GLU 2053 HG3 -0.02 0.09 -0.27 -0.04 2.34 2.09 1hknB1 VAL 2054 H 0.02 0.64 0.40 -0.55 8.24 8.76 1hknB1 VAL 2054 HA 0.02 0.25 1.23 -0.75 4.13 4.87 1hknB1 VAL 2054 HB 0.13 0.10 -0.01 -0.04 2.12 2.31 1hknB1 VAL 2054 HG13 0.11 -0.02 -0.37 -0.04 0.97 0.65 1hknB1 VAL 2054 HG23 0.27 -0.00 -0.18 -0.04 0.95 0.99 1hknB1 TYR 2055 H 0.21 0.68 0.44 -0.55 8.29 9.07 1hknB1 TYR 2055 HA 0.18 0.28 0.84 -0.75 4.56 5.11 1hknB1 TYR 2055 HB2 0.16 -0.01 0.15 -0.04 3.06 3.32 1hknB1 TYR 2055 HB3 0.35 0.03 -0.02 -0.04 2.98 3.31 1hknB1 TYR 2055 HD2 0.01 0.06 -0.09 -0.04 7.15 7.09 1hknB1 TYR 2055 HE2 -0.07 -0.01 -0.12 -0.04 6.85 6.60 1hknB1 ILE 2056 H 0.31 0.30 0.17 -0.55 8.25 8.48 1hknB1 ILE 2056 HA 0.03 0.21 0.82 -0.75 4.18 4.49 1hknB1 ILE 2056 HB -0.06 -0.05 0.15 -0.04 1.89 1.88 1hknB1 ILE 2056 HG12 -0.15 0.06 -0.22 -0.04 1.49 1.14 1hknB1 ILE 2056 HG13 0.04 -0.03 -0.42 -0.04 1.21 0.75 1hknB1 ILE 2056 HG23 -0.19 0.00 -0.21 -0.04 0.93 0.50 1hknB1 ILE 2056 HD13 -0.70 -0.01 -0.16 -0.04 0.88 -0.03 1hknB1 LYS 2057 H -0.04 0.66 0.18 -0.55 8.42 8.67 1hknB1 LYS 2057 HA -0.29 0.30 1.16 -0.75 4.32 4.73 1hknB1 LYS 2057 HB2 -0.53 -0.08 -0.15 -0.04 1.87 1.07 1hknB1 LYS 2057 HB3 -0.23 -0.01 0.01 -0.04 1.79 1.52 1hknB1 LYS 2057 HG2 -0.44 0.09 -0.28 -0.04 1.46 0.80 1hknB1 LYS 2057 HG3 -1.59 0.06 -0.35 -0.04 1.46 -0.46 1hknB1 LYS 2057 HD2 -0.31 0.05 -0.07 -0.04 1.69 1.32 1hknB1 LYS 2057 HD3 -0.29 -0.06 -0.11 -0.04 1.68 1.17 1hknB1 LYS 2057 HE2 -0.14 -0.07 -0.23 -0.04 2.99 2.51 1hknB1 LYS 2057 HE3 -0.15 0.11 -0.24 -0.04 2.99 2.67 1hknB1 SER 2058 H -0.18 0.84 0.24 -0.55 8.46 8.81 1hknB1 SER 2058 HA -0.06 0.22 0.62 -0.75 4.49 4.52 1hknB1 SER 2058 HB2 -0.03 0.09 0.08 -0.04 3.95 4.05 1hknB1 SER 2058 HB3 -0.05 -0.13 0.20 -0.04 3.93 3.91 1hknB1 THR 2059 H -0.06 0.72 0.35 -0.55 8.28 8.75 1hknB1 THR 2059 HA -0.07 0.12 0.49 -0.75 4.39 4.18 1hknB1 THR 2059 HB -0.04 0.00 0.04 -0.04 4.32 4.28 1hknB1 THR 2059 HG23 -0.04 0.03 -0.11 -0.04 1.22 1.06 1hknB1 GLU 2060 H -0.04 0.09 -0.01 -0.55 8.60 8.09 1hknB1 GLU 2060 HA -0.05 0.13 0.50 -0.75 4.29 4.12 1hknB1 GLU 2060 HB2 -0.14 0.20 0.18 -0.04 2.09 2.29 1hknB1 GLU 2060 HB3 -0.05 -0.09 0.09 -0.04 1.99 1.90 1hknB1 GLU 2060 HG2 -0.53 -0.11 -0.14 -0.04 2.34 1.52 1hknB1 GLU 2060 HG3 -0.06 0.00 -0.20 -0.04 2.34 2.04 1hknB1 THR 2061 H 0.01 -0.02 -0.16 -0.55 8.28 7.57 1hknB1 THR 2061 HA 0.03 0.29 0.98 -0.75 4.39 4.93 1hknB1 THR 2061 HB 0.04 0.05 0.09 -0.04 4.32 4.45 1hknB1 THR 2061 HG23 0.17 -0.02 -0.14 -0.04 1.22 1.20 1hknB1 GLY 2062 H -0.05 0.31 -0.13 -0.55 8.43 8.01 1hknB1 GLY 2062 HA2 -0.13 0.09 0.32 -0.51 4.01 3.78 1hknB1 GLY 2062 HA3 -0.04 0.08 0.46 -0.51 4.01 4.00 1hknB1 GLN 2063 H -0.05 -0.12 -0.36 -0.55 8.47 7.40 1hknB1 GLN 2063 HA 0.04 0.30 0.45 -0.75 4.36 4.40 1hknB1 GLN 2063 HB2 -0.01 -0.11 -0.06 -0.04 2.15 1.93 1hknB1 GLN 2063 HB3 0.03 -0.06 -0.21 -0.04 2.02 1.73 1hknB1 GLN 2063 HG2 0.05 0.02 -0.29 -0.04 2.40 2.14 1hknB1 GLN 2063 HG3 0.02 0.00 -0.18 -0.04 2.39 2.20 1hknB1 GLN 2063 HE21 -0.02 0.36 -0.01 -0.04 6.97 7.27 1hknB1 GLN 2063 HE22 0.02 -0.12 -0.12 -0.04 7.69 7.43 1hknB1 TYR 2064 H 0.20 0.78 0.28 -0.55 8.29 8.99 1hknB1 TYR 2064 HA 0.03 0.24 1.06 -0.75 4.56 5.13 1hknB1 TYR 2064 HB2 0.03 -0.04 0.01 -0.04 3.06 3.02 1hknB1 TYR 2064 HB3 0.09 0.06 0.03 -0.04 2.98 3.12 1hknB1 TYR 2064 HD2 0.06 0.02 -0.20 -0.04 7.15 6.99 1hknB1 TYR 2064 HE2 -0.06 0.02 -0.07 -0.04 6.85 6.70 1hknB1 LEU 2065 H 0.09 0.78 0.38 -0.55 8.37 9.07 1hknB1 LEU 2065 HA -0.02 0.04 0.51 -0.75 4.35 4.12 1hknB1 LEU 2065 HB2 -0.09 -0.01 0.07 -0.04 1.64 1.57 1hknB1 LEU 2065 HB3 0.03 -0.04 0.14 -0.04 1.64 1.73 1hknB1 LEU 2065 HG -0.05 0.03 -0.17 -0.04 1.64 1.41 1hknB1 LEU 2065 HD13 -0.10 0.00 0.00 -0.04 0.93 0.80 1hknB1 LEU 2065 HD23 -0.59 -0.02 -0.10 -0.04 0.89 0.14 1hknB1 ALA 2066 H -0.11 0.35 0.41 -0.55 8.40 8.51 1hknB1 ALA 2066 HA 0.11 0.22 0.62 -0.75 4.34 4.53 1hknB1 ALA 2066 HB3 -0.59 -0.02 -0.20 -0.04 1.41 0.56 1hknB1 MET 2067 H 0.07 0.49 0.22 -0.55 8.47 8.71 1hknB1 MET 2067 HA 0.24 0.31 0.89 -0.75 4.52 5.21 1hknB1 MET 2067 HB2 0.36 0.02 -0.21 -0.04 2.15 2.28 1hknB1 MET 2067 HB3 0.31 -0.04 0.06 -0.04 2.03 2.32 1hknB1 MET 2067 HG2 0.24 0.11 -0.22 -0.04 2.63 2.72 1hknB1 MET 2067 HG3 0.12 0.01 -0.46 -0.04 2.56 2.19 1hknB1 MET 2067 HE3 0.16 0.04 -0.21 -0.04 2.10 2.06 1hknB1 ASP 2068 H 0.31 0.60 0.20 -0.55 8.40 8.96 1hknB1 ASP 2068 HA 0.30 0.17 0.61 -0.75 4.63 4.96 1hknB1 ASP 2068 HB2 0.04 -0.07 0.19 -0.04 2.71 2.83 1hknB1 ASP 2068 HB3 -0.01 0.13 0.07 -0.04 2.70 2.85 1hknB1 THR 2069 H 0.14 0.18 0.16 -0.55 8.28 8.21 1hknB1 THR 2069 HA 0.22 0.14 0.35 -0.75 4.39 4.35 1hknB1 THR 2069 HB 0.15 0.06 0.13 -0.04 4.32 4.63 1hknB1 THR 2069 HG23 0.16 0.01 0.08 -0.04 1.22 1.42 1hknB1 ASP 2070 H 0.04 -0.05 -0.46 -0.55 8.40 7.39 1hknB1 ASP 2070 HA 0.07 0.26 0.82 -0.75 4.63 5.03 1hknB1 ASP 2070 HB2 -0.04 -0.08 0.01 -0.04 2.71 2.56 1hknB1 ASP 2070 HB3 -0.07 0.05 0.10 -0.04 2.70 2.75 1hknB1 GLY 2071 H -0.11 0.52 -0.19 -0.55 8.43 8.10 1hknB1 GLY 2071 HA2 -0.51 0.10 0.27 -0.51 4.01 3.36 1hknB1 GLY 2071 HA3 -1.27 0.12 0.66 -0.51 4.01 3.01 1hknB1 LEU 2072 H -0.07 -0.07 -0.10 -0.55 8.37 7.58 1hknB1 LEU 2072 HA -0.05 0.18 0.77 -0.75 4.35 4.49 1hknB1 LEU 2072 HB2 0.02 -0.12 0.07 -0.04 1.64 1.56 1hknB1 LEU 2072 HB3 0.02 0.16 0.02 -0.04 1.64 1.80 1hknB1 LEU 2072 HG -0.08 -0.07 -0.15 -0.04 1.64 1.30 1hknB1 LEU 2072 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.84 1hknB1 LEU 2072 HD23 -0.07 0.03 -0.08 -0.04 0.89 0.73 1hknB1 LEU 2073 H 0.04 0.18 0.26 -0.55 8.37 8.29 1hknB1 LEU 2073 HA 0.13 0.30 0.85 -0.75 4.35 4.88 1hknB1 LEU 2073 HB2 0.03 -0.03 0.20 -0.04 1.64 1.80 1hknB1 LEU 2073 HB3 0.03 0.01 0.11 -0.04 1.64 1.74 1hknB1 LEU 2073 HG 0.04 0.09 0.14 -0.04 1.64 1.87 1hknB1 LEU 2073 HD13 -0.00 -0.05 0.08 -0.04 0.93 0.92 1hknB1 LEU 2073 HD23 0.10 -0.01 -0.06 -0.04 0.89 0.87 1hknB1 TYR 2074 H -0.06 0.62 0.40 -0.55 8.29 8.69 1hknB1 TYR 2074 HA 0.03 0.18 0.60 -0.75 4.56 4.61 1hknB1 TYR 2074 HB2 0.03 0.06 0.10 -0.04 3.06 3.21 1hknB1 TYR 2074 HB3 0.03 0.02 -0.27 -0.04 2.98 2.71 1hknB1 TYR 2074 HD2 0.06 0.17 -0.36 -0.04 7.15 6.98 1hknB1 TYR 2074 HE2 0.08 -0.06 -0.34 -0.04 6.85 6.49 1hknB1 GLY 2075 H 0.17 0.55 0.24 -0.55 8.43 8.84 1hknB1 GLY 2075 HA2 -0.02 0.19 0.69 -0.51 4.01 4.36 1hknB1 GLY 2075 HA3 0.05 -0.02 0.21 -0.51 4.01 3.74 1hknB1 SER 2076 H 0.01 0.85 0.23 -0.55 8.46 9.01 1hknB1 SER 2076 HA 0.26 0.07 0.77 -0.75 4.49 4.83 1hknB1 SER 2076 HB2 -0.00 -0.04 -0.05 -0.04 3.95 3.81 1hknB1 SER 2076 HB3 0.10 0.05 0.09 -0.04 3.93 4.13 1hknB1 GLN 2077 H 0.13 0.14 0.15 -0.55 8.47 8.35 1hknB1 GLN 2077 HA 0.10 0.11 0.37 -0.75 4.36 4.19 1hknB1 GLN 2077 HB2 0.07 -0.05 0.08 -0.04 2.15 2.21 1hknB1 GLN 2077 HB3 0.06 0.04 0.06 -0.04 2.02 2.14 1hknB1 GLN 2077 HG2 0.06 0.06 -0.01 -0.04 2.40 2.47 1hknB1 GLN 2077 HG3 0.08 -0.01 0.06 -0.04 2.39 2.48 1hknB1 GLN 2077 HE21 0.03 -0.03 0.01 -0.04 6.97 6.93 1hknB1 GLN 2077 HE22 0.04 0.05 0.01 -0.04 7.69 7.74 1hknB1 THR 2078 H 0.11 0.04 -0.22 -0.55 8.28 7.66 1hknB1 THR 2078 HA 0.08 0.29 0.83 -0.75 4.39 4.85 1hknB1 THR 2078 HB -0.02 0.08 0.03 -0.04 4.32 4.37 1hknB1 THR 2078 HG23 0.04 -0.01 -0.21 -0.04 1.22 0.99 1hknB1 PRO 2079 HA -0.38 0.04 0.53 -0.51 4.44 4.12 1hknB1 PRO 2079 HB2 -0.68 0.00 -0.03 -0.04 2.28 1.53 1hknB1 PRO 2079 HB3 -1.51 0.07 0.06 -0.04 2.02 0.59 1hknB1 PRO 2079 HG2 -0.27 -0.01 0.11 -0.04 2.03 1.82 1hknB1 PRO 2079 HG3 -0.42 0.07 0.06 -0.04 2.03 1.69 1hknB1 PRO 2079 HD2 -0.12 0.08 0.21 -0.04 3.68 3.80 1hknB1 PRO 2079 HD3 -0.28 0.23 0.15 -0.04 3.65 3.71 1hknB1 ASN 2080 H -0.01 0.24 0.26 -0.55 8.53 8.47 1hknB1 ASN 2080 HA -0.01 0.19 0.53 -0.75 4.76 4.71 1hknB1 ASN 2080 HB2 0.02 -0.10 0.17 -0.04 2.88 2.93 1hknB1 ASN 2080 HB3 0.00 0.21 -0.15 -0.04 2.79 2.81 1hknB1 ASN 2080 HD21 0.17 0.00 -0.06 -0.04 7.03 7.10 1hknB1 ASN 2080 HD22 0.07 0.06 -0.09 -0.04 7.74 7.74 1hknB1 GLU 2081 H 0.00 0.22 0.16 -0.55 8.60 8.43 1hknB1 GLU 2081 HA -0.04 0.10 0.37 -0.75 4.29 3.97 1hknB1 GLU 2081 HB2 -0.06 0.04 0.14 -0.04 2.09 2.17 1hknB1 GLU 2081 HB3 -0.02 0.03 0.17 -0.04 1.99 2.12 1hknB1 GLU 2081 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.26 1hknB1 GLU 2081 HG3 -0.06 0.03 -0.30 -0.04 2.34 1.97 1hknB1 GLU 2082 H 0.01 0.06 -0.36 -0.55 8.60 7.76 1hknB1 GLU 2082 HA -0.08 0.11 0.64 -0.75 4.29 4.20 1hknB1 GLU 2082 HB2 0.13 0.01 -0.03 -0.04 2.09 2.16 1hknB1 GLU 2082 HB3 0.15 0.20 0.16 -0.04 1.99 2.45 1hknB1 GLU 2082 HG2 0.07 0.01 -0.01 -0.04 2.34 2.37 1hknB1 GLU 2082 HG3 0.08 -0.07 0.01 -0.04 2.34 2.32 1hknB1 CYS 2083 H -0.04 0.57 -0.18 -0.55 8.50 8.30 1hknB1 CYS 2083 HA -0.06 0.27 0.90 -0.75 4.58 4.93 1hknB1 CYS 2083 HB2 0.20 -0.01 0.16 -0.04 2.97 3.28 1hknB1 CYS 2083 HB3 0.27 0.03 0.20 -0.04 2.97 3.43 1hknB1 LEU 2084 H -0.28 0.17 -0.19 -0.55 8.37 7.53 1hknB1 LEU 2084 HA -0.40 0.30 0.77 -0.75 4.35 4.27 1hknB1 LEU 2084 HB2 -0.25 0.04 0.19 -0.04 1.64 1.58 1hknB1 LEU 2084 HB3 -0.25 -0.02 -0.02 -0.04 1.64 1.30 1hknB1 LEU 2084 HG -0.32 -0.02 -0.07 -0.04 1.64 1.19 1hknB1 LEU 2084 HD13 -0.14 -0.01 -0.03 -0.04 0.93 0.71 1hknB1 LEU 2084 HD23 -0.90 0.03 -0.14 -0.04 0.89 -0.16 1hknB1 PHE 2085 H 0.01 0.62 0.41 -0.55 8.34 8.84 1hknB1 PHE 2085 HA 0.01 0.14 1.00 -0.75 4.62 5.02 1hknB1 PHE 2085 HB2 0.11 0.02 -0.03 -0.04 3.15 3.21 1hknB1 PHE 2085 HB3 0.19 -0.04 -0.21 -0.04 3.06 2.96 1hknB1 PHE 2085 HD2 0.05 0.05 -0.41 -0.04 7.28 6.93 1hknB1 PHE 2085 HE2 0.04 0.09 -0.31 -0.04 7.38 7.16 1hknB1 PHE 2085 HZ -0.01 -0.09 -0.37 -0.04 7.32 6.81 1hknB1 LEU 2086 H 0.16 0.74 0.23 -0.55 8.37 8.94 1hknB1 LEU 2086 HA 0.04 0.29 0.95 -0.75 4.35 4.88 1hknB1 LEU 2086 HB2 0.03 -0.11 0.17 -0.04 1.64 1.69 1hknB1 LEU 2086 HB3 0.01 0.07 0.03 -0.04 1.64 1.70 1hknB1 LEU 2086 HG -0.02 -0.01 -0.10 -0.04 1.64 1.46 1hknB1 LEU 2086 HD13 -0.04 -0.00 -0.04 -0.04 0.93 0.80 1hknB1 LEU 2086 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.70 1hknB1 GLU 2087 H 0.05 0.41 0.18 -0.55 8.60 8.70 1hknB1 GLU 2087 HA -0.35 0.18 0.66 -0.75 4.29 4.04 1hknB1 GLU 2087 HB2 0.16 -0.02 -0.05 -0.04 2.09 2.14 1hknB1 GLU 2087 HB3 0.03 -0.05 0.05 -0.04 1.99 1.99 1hknB1 GLU 2087 HG2 -0.08 -0.04 -0.29 -0.04 2.34 1.89 1hknB1 GLU 2087 HG3 -0.38 0.02 -0.10 -0.04 2.34 1.84 1hknB1 ARG 2088 H -0.20 0.55 0.37 -0.55 8.46 8.63 1hknB1 ARG 2088 HA -0.02 0.14 1.01 -0.75 4.34 4.71 1hknB1 ARG 2088 HB2 0.08 -0.06 0.09 -0.04 1.90 1.97 1hknB1 ARG 2088 HB3 0.06 0.04 -0.03 -0.04 1.80 1.82 1hknB1 ARG 2088 HG2 0.02 0.06 -0.59 -0.04 1.67 1.12 1hknB1 ARG 2088 HG3 0.05 -0.06 -0.11 -0.04 1.67 1.51 1hknB1 ARG 2088 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.15 1hknB1 ARG 2088 HD3 0.00 0.21 0.02 -0.04 3.22 3.41 1hknB1 LEU 2089 H -0.01 0.14 0.14 -0.55 8.37 8.09 1hknB1 LEU 2089 HA -0.01 0.17 0.55 -0.75 4.35 4.30 1hknB1 LEU 2089 HB2 -0.03 0.01 0.09 -0.04 1.64 1.67 1hknB1 LEU 2089 HB3 -0.04 -0.05 0.12 -0.04 1.64 1.63 1hknB1 LEU 2089 HG -0.18 0.08 -0.22 -0.04 1.64 1.28 1hknB1 LEU 2089 HD13 -0.05 0.03 -0.02 -0.04 0.93 0.85 1hknB1 LEU 2089 HD23 -0.18 -0.01 -0.03 -0.04 0.89 0.63 1hknB1 GLU 2090 H 0.02 0.77 0.37 -0.55 8.60 9.21 1hknB1 GLU 2090 HA 0.03 0.20 0.86 -0.75 4.29 4.62 1hknB1 GLU 2090 HB2 0.03 -0.02 0.03 -0.04 2.09 2.09 1hknB1 GLU 2090 HB3 -0.04 -0.10 0.08 -0.04 1.99 1.89 1hknB1 GLU 2090 HG2 0.04 0.12 -0.16 -0.04 2.34 2.30 1hknB1 GLU 2090 HG3 -0.06 -0.04 -0.12 -0.04 2.34 2.08 1hknB1 GLU 2091 H 0.00 0.17 0.15 -0.55 8.60 8.37 1hknB1 GLU 2091 HA -0.02 0.11 0.33 -0.75 4.29 3.96 1hknB1 GLU 2091 HB2 0.02 0.05 0.09 -0.04 2.09 2.21 1hknB1 GLU 2091 HB3 0.02 0.01 0.15 -0.04 1.99 2.13 1hknB1 GLU 2091 HG2 -0.01 0.03 0.01 -0.04 2.34 2.32 1hknB1 GLU 2091 HG3 -0.03 -0.14 0.04 -0.04 2.34 2.17 1hknB1 ASN 2092 H 0.03 -0.05 -0.57 -0.55 8.53 7.39 1hknB1 ASN 2092 HA 0.15 0.21 0.73 -0.75 4.76 5.10 1hknB1 ASN 2092 HB2 0.05 0.06 0.10 -0.04 2.88 3.05 1hknB1 ASN 2092 HB3 -0.01 -0.02 -0.01 -0.04 2.79 2.71 1hknB1 ASN 2092 HD21 -0.54 -0.02 -0.10 -0.04 7.03 6.33 1hknB1 ASN 2092 HD22 -0.34 0.06 -0.07 -0.04 7.74 7.36 1hknB1 HIS 2093 H 0.02 0.85 -0.04 -0.55 8.41 8.69 1hknB1 HIS 2093 HA 0.07 0.05 0.34 -0.75 4.63 4.34 1hknB1 HIS 2093 HB2 0.09 0.31 0.18 -0.04 3.26 3.80 1hknB1 HIS 2093 HB3 0.05 -0.03 0.23 -0.04 3.20 3.41 1hknB1 HIS 2093 HD2 0.03 -0.01 0.02 -0.04 6.97 6.97 1hknB1 HIS 2093 HE1 0.03 -0.02 -0.04 -0.04 7.75 7.68 1hknB1 TYR 2094 H 0.29 -0.12 -0.21 -0.55 8.29 7.70 1hknB1 TYR 2094 HA 0.10 0.20 0.62 -0.75 4.56 4.72 1hknB1 TYR 2094 HB2 0.01 -0.14 -0.06 -0.04 3.06 2.83 1hknB1 TYR 2094 HB3 0.04 0.01 -0.08 -0.04 2.98 2.91 1hknB1 TYR 2094 HD2 0.03 0.01 -0.45 -0.04 7.15 6.69 1hknB1 TYR 2094 HE2 0.03 -0.00 -0.03 -0.04 6.85 6.80 1hknB1 ASN 2095 H 0.23 0.95 0.39 -0.55 8.53 9.57 1hknB1 ASN 2095 HA 0.01 0.24 1.09 -0.75 4.76 5.35 1hknB1 ASN 2095 HB2 0.15 0.07 0.07 -0.04 2.88 3.12 1hknB1 ASN 2095 HB3 -0.46 -0.01 -0.06 -0.04 2.79 2.23 1hknB1 ASN 2095 HD21 0.07 0.01 -0.09 -0.04 7.03 6.98 1hknB1 ASN 2095 HD22 0.18 -0.00 -0.07 -0.04 7.74 7.81 1hknB1 THR 2096 H -0.08 0.52 0.38 -0.55 8.28 8.55 1hknB1 THR 2096 HA 0.23 0.45 1.03 -0.75 4.39 5.36 1hknB1 THR 2096 HB 0.33 -0.03 0.03 -0.04 4.32 4.61 1hknB1 THR 2096 HG23 0.01 0.00 -0.16 -0.04 1.22 1.03 1hknB1 TYR 2097 H 0.42 0.28 0.12 -0.55 8.29 8.56 1hknB1 TYR 2097 HA 0.16 0.33 0.86 -0.75 4.56 5.15 1hknB1 TYR 2097 HB2 -0.15 -0.04 0.09 -0.04 3.06 2.92 1hknB1 TYR 2097 HB3 -0.16 0.00 -0.12 -0.04 2.98 2.67 1hknB1 TYR 2097 HD2 0.01 0.02 -0.25 -0.04 7.15 6.88 1hknB1 TYR 2097 HE2 0.05 0.03 -0.20 -0.04 6.85 6.68 1hknB1 ILE 2098 H 0.17 0.48 0.14 -0.55 8.25 8.49 1hknB1 ILE 2098 HA 0.03 0.16 0.87 -0.75 4.18 4.48 1hknB1 ILE 2098 HB -0.37 -0.05 -0.07 -0.04 1.89 1.36 1hknB1 ILE 2098 HG12 -0.20 0.13 -0.09 -0.04 1.49 1.29 1hknB1 ILE 2098 HG13 -0.84 0.02 -0.40 -0.04 1.21 -0.05 1hknB1 ILE 2098 HG23 -0.04 0.04 -0.09 -0.04 0.93 0.79 1hknB1 ILE 2098 HD13 -0.42 -0.03 -0.02 -0.04 0.88 0.37 1hknB1 SER 2099 H 0.19 0.74 0.24 -0.55 8.46 9.08 1hknB1 SER 2099 HA -0.05 0.14 0.49 -0.75 4.49 4.32 1hknB1 SER 2099 HB2 0.33 0.09 0.03 -0.04 3.95 4.36 1hknB1 SER 2099 HB3 0.29 0.06 0.06 -0.04 3.93 4.29 1hknB1 LYS 2100 H -0.24 0.73 0.38 -0.55 8.42 8.73 1hknB1 LYS 2100 HA -0.09 0.07 0.41 -0.75 4.32 3.95 1hknB1 LYS 2100 HB2 -0.13 -0.01 -0.13 -0.04 1.87 1.56 1hknB1 LYS 2100 HB3 -0.20 0.05 0.14 -0.04 1.79 1.74 1hknB1 LYS 2100 HG2 -0.12 -0.01 -0.24 -0.04 1.46 1.05 1hknB1 LYS 2100 HG3 -0.09 0.00 -0.03 -0.04 1.46 1.30 1hknB1 LYS 2100 HD2 -0.12 -0.01 -0.07 -0.04 1.69 1.44 1hknB1 LYS 2100 HD3 -0.14 0.01 -0.02 -0.04 1.68 1.48 1hknB1 LYS 2100 HE2 -0.09 -0.01 -0.06 -0.04 2.99 2.80 1hknB1 LYS 2100 HE3 -0.07 0.01 -0.05 -0.04 2.99 2.84 1hknB1 LYS 2101 H -0.24 0.22 0.06 -0.55 8.42 7.91 1hknB1 LYS 2101 HA -0.23 0.07 0.38 -0.75 4.32 3.79 1hknB1 LYS 2101 HB2 -0.25 0.09 0.09 -0.04 1.87 1.76 1hknB1 LYS 2101 HB3 -0.49 0.01 0.06 -0.04 1.79 1.33 1hknB1 LYS 2101 HG2 -0.85 0.02 -0.21 -0.04 1.46 0.38 1hknB1 LYS 2101 HG3 -0.28 -0.01 0.04 -0.04 1.46 1.17 1hknB1 LYS 2101 HD2 -0.13 -0.05 -0.10 -0.04 1.69 1.36 1hknB1 LYS 2101 HD3 -0.19 0.05 -0.07 -0.04 1.68 1.44 1hknB1 LYS 2101 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 1hknB1 LYS 2101 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.86 1hknB1 HIS 2102 H -0.15 0.07 -0.54 -0.55 8.41 7.25 1hknB1 HIS 2102 HA -0.28 0.20 0.81 -0.75 4.63 4.62 1hknB1 HIS 2102 HB2 0.10 0.03 0.02 -0.04 3.26 3.37 1hknB1 HIS 2102 HB3 -0.78 -0.01 0.11 -0.04 3.20 2.47 1hknB1 HIS 2102 HD2 -0.31 0.04 -0.08 -0.04 6.97 6.57 1hknB1 HIS 2102 HE1 0.18 0.00 -0.32 -0.04 7.75 7.57 1hknB1 ALA 2103 H -0.13 0.44 -0.36 -0.55 8.40 7.80 1hknB1 ALA 2103 HA -0.13 0.03 0.38 -0.75 4.34 3.87 1hknB1 ALA 2103 HB3 -0.10 0.02 0.09 -0.04 1.41 1.38 1hknB1 GLU 2104 H -0.15 0.17 -0.18 -0.55 8.60 7.89 1hknB1 GLU 2104 HA -0.10 0.10 0.40 -0.75 4.29 3.93 1hknB1 GLU 2104 HB2 -0.09 0.02 0.09 -0.04 2.09 2.07 1hknB1 GLU 2104 HB3 -0.10 -0.00 0.08 -0.04 1.99 1.92 1hknB1 GLU 2104 HG2 -0.17 0.06 -0.36 -0.04 2.34 1.82 1hknB1 GLU 2104 HG3 -0.11 -0.00 -0.05 -0.04 2.34 2.14 1hknB1 LYS 2105 H -0.32 0.28 -0.58 -0.55 8.42 7.24 1hknB1 LYS 2105 HA -0.23 0.14 0.61 -0.75 4.32 4.09 1hknB1 LYS 2105 HB2 -1.50 0.09 0.01 -0.04 1.87 0.43 1hknB1 LYS 2105 HB3 -1.09 0.01 0.06 -0.04 1.79 0.72 1hknB1 LYS 2105 HG2 -0.42 0.02 -0.07 -0.04 1.46 0.95 1hknB1 LYS 2105 HG3 -0.48 -0.10 -0.08 -0.04 1.46 0.75 1hknB1 LYS 2105 HD2 -2.06 -0.02 -0.01 -0.04 1.69 -0.44 1hknB1 LYS 2105 HD3 -1.16 0.02 -0.02 -0.04 1.68 0.48 1hknB1 LYS 2105 HE2 -0.25 -0.01 -0.02 -0.04 2.99 2.67 1hknB1 LYS 2105 HE3 -0.23 -0.01 -0.01 -0.04 2.99 2.71 1hknB1 ASN 2106 H -0.14 0.40 -0.36 -0.55 8.53 7.88 1hknB1 ASN 2106 HA -0.08 0.01 0.26 -0.75 4.76 4.20 1hknB1 ASN 2106 HB2 0.10 -0.00 -0.36 -0.04 2.88 2.57 1hknB1 ASN 2106 HB3 0.26 0.20 0.23 -0.04 2.79 3.44 1hknB1 ASN 2106 HD21 0.40 -0.29 0.13 -0.04 7.03 7.23 1hknB1 ASN 2106 HD22 0.31 0.15 0.13 -0.04 7.74 8.29 1hknB1 TRP 2107 H 0.04 0.21 -0.15 -0.55 7.97 7.53 1hknB1 TRP 2107 HA 0.11 0.32 0.76 -0.75 4.62 5.06 1hknB1 TRP 2107 HB2 0.06 -0.04 0.07 -0.04 3.23 3.28 1hknB1 TRP 2107 HB3 0.07 -0.02 -0.04 -0.04 3.23 3.20 1hknB1 TRP 2107 HD1 0.07 0.30 -0.68 -0.04 7.22 6.87 1hknB1 TRP 2107 HE1 0.03 0.05 -0.11 -0.04 10.20 10.13 1hknB1 TRP 2107 HE3 -0.27 -0.04 -0.06 -0.04 7.59 7.18 1hknB1 TRP 2107 HZ2 -0.03 0.01 -0.05 -0.04 7.44 7.33 1hknB1 TRP 2107 HZ3 -0.81 -0.00 -0.21 -0.04 7.13 6.06 1hknB1 TRP 2107 HH2 -0.15 0.16 -0.10 -0.04 7.19 7.07 1hknB1 PHE 2108 H 0.50 0.26 0.09 -0.55 8.34 8.64 1hknB1 PHE 2108 HA 0.26 0.13 0.96 -0.75 4.62 5.22 1hknB1 PHE 2108 HB2 0.14 -0.05 -0.17 -0.04 3.15 3.04 1hknB1 PHE 2108 HB3 0.19 0.12 -0.00 -0.04 3.06 3.32 1hknB1 PHE 2108 HD2 0.19 0.07 -0.28 -0.04 7.28 7.22 1hknB1 PHE 2108 HE2 0.23 0.01 -0.14 -0.04 7.38 7.44 1hknB1 PHE 2108 HZ 0.24 -0.02 -0.08 -0.04 7.32 7.43 1hknB1 VAL 2109 H 0.34 0.54 0.28 -0.55 8.24 8.85 1hknB1 VAL 2109 HA 0.09 0.07 0.54 -0.75 4.13 4.07 1hknB1 VAL 2109 HB 0.00 -0.03 0.14 -0.04 2.12 2.19 1hknB1 VAL 2109 HG13 -0.28 -0.00 -0.18 -0.04 0.97 0.46 1hknB1 VAL 2109 HG23 -0.53 0.02 -0.08 -0.04 0.95 0.32 1hknB1 GLY 2110 H 0.12 0.24 0.15 -0.55 8.43 8.40 1hknB1 GLY 2110 HA2 0.27 0.33 0.55 -0.51 4.01 4.65 1hknB1 GLY 2110 HA3 0.09 -0.05 0.03 -0.51 4.01 3.57 1hknB1 LEU 2111 H -0.06 0.58 0.24 -0.55 8.37 8.59 1hknB1 LEU 2111 HA -0.02 0.19 0.92 -0.75 4.35 4.68 1hknB1 LEU 2111 HB2 -0.10 -0.07 0.02 -0.04 1.64 1.45 1hknB1 LEU 2111 HB3 -0.13 0.05 -0.13 -0.04 1.64 1.39 1hknB1 LEU 2111 HG 0.30 -0.05 -0.37 -0.04 1.64 1.49 1hknB1 LEU 2111 HD13 0.11 -0.01 -0.24 -0.04 0.93 0.75 1hknB1 LEU 2111 HD23 0.02 0.07 -0.28 -0.04 0.89 0.65 1hknB1 LYS 2112 H -0.09 0.90 0.13 -0.55 8.42 8.80 1hknB1 LYS 2112 HA -0.09 0.08 0.50 -0.75 4.32 4.07 1hknB1 LYS 2112 HB2 -0.09 -0.06 0.00 -0.04 1.87 1.69 1hknB1 LYS 2112 HB3 -0.06 -0.09 0.07 -0.04 1.79 1.67 1hknB1 LYS 2112 HG2 -0.05 0.01 -0.06 -0.04 1.46 1.31 1hknB1 LYS 2112 HG3 -0.05 0.10 -0.27 -0.04 1.46 1.20 1hknB1 LYS 2112 HD2 -0.05 -0.04 -0.09 -0.04 1.69 1.47 1hknB1 LYS 2112 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 1hknB1 LYS 2112 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.87 1hknB1 LYS 2112 HE3 -0.04 0.19 -0.07 -0.04 2.99 3.03 1hknB1 LYS 2113 H -0.07 0.17 0.11 -0.55 8.42 8.08 1hknB1 LYS 2113 HA -0.03 0.08 0.17 -0.75 4.32 3.78 1hknB1 LYS 2113 HB2 -0.03 -0.04 0.06 -0.04 1.87 1.82 1hknB1 LYS 2113 HB3 -0.01 0.09 0.06 -0.04 1.79 1.90 1hknB1 LYS 2113 HG2 -0.05 0.19 -0.06 -0.04 1.46 1.49 1hknB1 LYS 2113 HG3 -0.06 -0.10 0.06 -0.04 1.46 1.33 1hknB1 LYS 2113 HD2 -0.03 0.06 0.04 -0.04 1.69 1.72 1hknB1 LYS 2113 HD3 -0.04 -0.00 0.04 -0.04 1.68 1.64 1hknB1 LYS 2113 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.92 1hknB1 LYS 2113 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 1hknB1 ASN 2114 H -0.07 -0.01 -0.47 -0.55 8.53 7.44 1hknB1 ASN 2114 HA 0.03 0.26 0.73 -0.75 4.76 5.03 1hknB1 ASN 2114 HB2 -0.01 0.05 0.16 -0.04 2.88 3.04 1hknB1 ASN 2114 HB3 -0.02 0.01 0.02 -0.04 2.79 2.77 1hknB1 ASN 2114 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.97 1hknB1 ASN 2114 HD22 -0.02 0.04 0.01 -0.04 7.74 7.73 1hknB1 GLY 2115 H -0.44 0.52 -0.49 -0.55 8.43 7.47 1hknB1 GLY 2115 HA2 -0.99 -0.01 0.21 -0.51 4.01 2.71 1hknB1 GLY 2115 HA3 -0.52 0.15 0.37 -0.51 4.01 3.50 1hknB1 SER 2116 H -0.13 -0.03 -0.58 -0.55 8.46 7.16 1hknB1 SER 2116 HA -0.06 0.10 0.58 -0.75 4.49 4.35 1hknB1 SER 2116 HB2 -0.05 0.04 0.04 -0.04 3.95 3.94 1hknB1 SER 2116 HB3 -0.06 -0.10 -0.01 -0.04 3.93 3.72 1hknB1 CYS 2117 H -0.03 0.14 0.27 -0.55 8.50 8.33 1hknB1 CYS 2117 HA -0.01 0.14 0.67 -0.75 4.58 4.62 1hknB1 CYS 2117 HB2 0.00 0.05 0.18 -0.04 2.97 3.16 1hknB1 CYS 2117 HB3 -0.00 0.26 0.22 -0.04 2.97 3.40 1hknB1 LYS 2118 H 0.00 0.62 0.25 -0.55 8.42 8.74 1hknB1 LYS 2118 HA -0.04 0.09 0.69 -0.75 4.32 4.31 1hknB1 LYS 2118 HB2 0.01 0.01 -0.16 -0.04 1.87 1.69 1hknB1 LYS 2118 HB3 -0.02 0.07 -0.12 -0.04 1.79 1.68 1hknB1 LYS 2118 HG2 -0.04 -0.03 -0.32 -0.04 1.46 1.03 1hknB1 LYS 2118 HG3 -0.03 -0.08 -0.68 -0.04 1.46 0.63 1hknB1 LYS 2118 HD2 -0.07 -0.08 -0.20 -0.04 1.69 1.30 1hknB1 LYS 2118 HD3 -0.05 -0.03 -0.21 -0.04 1.68 1.35 1hknB1 LYS 2118 HE2 -0.03 0.07 -0.21 -0.04 2.99 2.78 1hknB1 LYS 2118 HE3 -0.04 -0.06 -0.06 -0.04 2.99 2.78 1hknB1 ARG 2119 H -0.07 0.11 0.10 -0.55 8.46 8.05 1hknB1 ARG 2119 HA -0.14 0.23 0.79 -0.75 4.34 4.47 1hknB1 ARG 2119 HB2 -0.13 -0.06 0.05 -0.04 1.90 1.72 1hknB1 ARG 2119 HB3 -0.24 0.08 -0.01 -0.04 1.80 1.59 1hknB1 ARG 2119 HG2 -0.09 0.01 -0.08 -0.04 1.67 1.47 1hknB1 ARG 2119 HG3 -0.07 -0.01 -0.04 -0.04 1.67 1.50 1hknB1 ARG 2119 HD2 -0.12 0.04 -0.05 -0.04 3.22 3.06 1hknB1 ARG 2119 HD3 -0.06 -0.02 -0.03 -0.04 3.22 3.06 1hknB1 GLY 2120 H -0.41 0.72 0.33 -0.55 8.43 8.52 1hknB1 GLY 2120 HA2 -0.13 0.06 0.38 -0.51 4.01 3.80 1hknB1 GLY 2120 HA3 -1.04 -0.01 0.39 -0.51 4.01 2.84 1hknB1 PRO 2121 HA 0.17 0.19 0.40 -0.51 4.44 4.69 1hknB1 PRO 2121 HB2 0.01 0.01 0.06 -0.04 2.28 2.32 1hknB1 PRO 2121 HB3 0.13 0.02 0.09 -0.04 2.02 2.22 1hknB1 PRO 2121 HG2 -0.23 -0.02 -0.10 -0.04 2.03 1.65 1hknB1 PRO 2121 HG3 -0.29 0.09 0.04 -0.04 2.03 1.83 1hknB1 PRO 2121 HD2 -0.74 -0.04 -0.03 -0.04 3.68 2.82 1hknB1 PRO 2121 HD3 -1.88 0.11 0.08 -0.04 3.65 1.91 1hknB1 ARG 2122 H -0.10 0.58 -0.64 -0.55 8.46 7.75 1hknB1 ARG 2122 HA 0.04 0.17 0.88 -0.75 4.34 4.68 1hknB1 ARG 2122 HB2 -0.04 -0.04 0.08 -0.04 1.90 1.86 1hknB1 ARG 2122 HB3 -0.01 -0.07 0.16 -0.04 1.80 1.84 1hknB1 ARG 2122 HG2 -0.05 -0.03 -0.28 -0.04 1.67 1.27 1hknB1 ARG 2122 HG3 -0.04 -0.07 -0.01 -0.04 1.67 1.50 1hknB1 ARG 2122 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.16 1hknB1 ARG 2122 HD3 0.01 0.12 -0.01 -0.04 3.22 3.30 1hknB1 THR 2123 H 0.09 0.60 0.10 -0.55 8.28 8.52 1hknB1 THR 2123 HA -0.03 0.06 0.89 -0.75 4.39 4.56 1hknB1 THR 2123 HB 0.11 -0.11 -0.02 -0.04 4.32 4.27 1hknB1 THR 2123 HG23 0.06 0.08 -0.27 -0.04 1.22 1.05 1hknB1 HIS 2124 H -0.25 0.19 0.18 -0.55 8.41 7.98 1hknB1 HIS 2124 HA 0.32 0.22 0.55 -0.75 4.63 4.97 1hknB1 HIS 2124 HB2 0.13 -0.03 0.12 -0.04 3.26 3.44 1hknB1 HIS 2124 HB3 0.12 0.17 -0.15 -0.04 3.20 3.30 1hknB1 HIS 2124 HD2 0.04 0.08 -0.22 -0.04 6.97 6.82 1hknB1 HIS 2124 HE1 -0.03 -0.03 -0.13 -0.04 7.75 7.52 1hknB1 TYR 2125 H 0.43 0.17 0.13 -0.55 8.29 8.46 1hknB1 TYR 2125 HA -0.47 0.02 0.41 -0.75 4.56 3.77 1hknB1 TYR 2125 HB2 0.26 0.05 0.12 -0.04 3.06 3.45 1hknB1 TYR 2125 HB3 0.11 0.03 0.05 -0.04 2.98 3.13 1hknB1 TYR 2125 HD2 0.06 0.01 -0.05 -0.04 7.15 7.14 1hknB1 TYR 2125 HE2 0.05 0.02 -0.03 -0.04 6.85 6.86 1hknB1 GLY 2126 H -0.77 0.13 0.14 -0.55 8.43 7.38 1hknB1 GLY 2126 HA2 -0.39 -0.01 0.31 -0.51 4.01 3.40 1hknB1 GLY 2126 HA3 -0.14 0.14 0.50 -0.51 4.01 3.99 1hknB1 GLN 2127 H -0.35 0.30 -0.32 -0.55 8.47 7.55 1hknB1 GLN 2127 HA -0.22 0.08 0.52 -0.75 4.36 3.99 1hknB1 GLN 2127 HB2 -0.76 0.34 0.12 -0.04 2.15 1.81 1hknB1 GLN 2127 HB3 -0.38 -0.13 0.07 -0.04 2.02 1.55 1hknB1 GLN 2127 HG2 -0.25 -0.25 0.05 -0.04 2.40 1.92 1hknB1 GLN 2127 HG3 -0.39 0.06 0.07 -0.04 2.39 2.10 1hknB1 GLN 2127 HE21 -0.10 0.44 0.14 -0.04 6.97 7.41 1hknB1 GLN 2127 HE22 -0.19 -0.04 0.03 -0.04 7.69 7.44 1hknB1 LYS 2128 H -0.17 0.19 0.19 -0.55 8.42 8.08 1hknB1 LYS 2128 HA -0.23 0.12 0.42 -0.75 4.32 3.88 1hknB1 LYS 2128 HB2 -0.14 0.06 0.15 -0.04 1.87 1.89 1hknB1 LYS 2128 HB3 -0.15 -0.01 0.09 -0.04 1.79 1.68 1hknB1 LYS 2128 HG2 -0.20 -0.09 -0.16 -0.04 1.46 0.98 1hknB1 LYS 2128 HG3 -0.21 0.00 0.01 -0.04 1.46 1.21 1hknB1 LYS 2128 HD2 -0.12 -0.01 0.01 -0.04 1.69 1.53 1hknB1 LYS 2128 HD3 -0.11 0.04 0.02 -0.04 1.68 1.58 1hknB1 LYS 2128 HE2 -0.09 0.02 -0.02 -0.04 2.99 2.86 1hknB1 LYS 2128 HE3 -0.13 0.23 -0.25 -0.04 2.99 2.79 1hknB1 ALA 2129 H -0.19 0.07 -0.13 -0.55 8.40 7.60 1hknB1 ALA 2129 HA -0.21 0.11 0.44 -0.75 4.34 3.92 1hknB1 ALA 2129 HB3 -0.13 -0.02 -0.02 -0.04 1.41 1.21 1hknB1 ILE 2130 H -0.23 0.25 -0.58 -0.55 8.25 7.14 1hknB1 ILE 2130 HA 0.06 0.32 0.91 -0.75 4.18 4.71 1hknB1 ILE 2130 HB -0.02 -0.04 0.13 -0.04 1.89 1.92 1hknB1 ILE 2130 HG12 -0.34 0.20 0.04 -0.04 1.49 1.35 1hknB1 ILE 2130 HG13 -0.25 0.03 -0.29 -0.04 1.21 0.66 1hknB1 ILE 2130 HG23 -0.16 -0.01 -0.19 -0.04 0.93 0.52 1hknB1 ILE 2130 HD13 -0.85 -0.06 -0.06 -0.04 0.88 -0.13 1hknB1 LEU 2131 H -0.30 0.36 -0.21 -0.55 8.37 7.68 1hknB1 LEU 2131 HA 0.05 0.24 0.79 -0.75 4.35 4.68 1hknB1 LEU 2131 HB2 -0.29 0.02 0.19 -0.04 1.64 1.52 1hknB1 LEU 2131 HB3 -0.17 -0.04 -0.03 -0.04 1.64 1.36 1hknB1 LEU 2131 HG -0.22 0.07 -0.11 -0.04 1.64 1.33 1hknB1 LEU 2131 HD13 -0.28 -0.02 -0.08 -0.04 0.93 0.51 1hknB1 LEU 2131 HD23 -0.11 -0.01 -0.17 -0.04 0.89 0.57 1hknB1 PHE 2132 H 0.39 0.84 0.38 -0.55 8.34 9.41 1hknB1 PHE 2132 HA 0.18 0.33 1.00 -0.75 4.62 5.38 1hknB1 PHE 2132 HB2 0.36 0.03 -0.02 -0.04 3.15 3.48 1hknB1 PHE 2132 HB3 0.14 -0.05 -0.24 -0.04 3.06 2.86 1hknB1 PHE 2132 HD2 0.12 0.08 -0.37 -0.04 7.28 7.07 1hknB1 PHE 2132 HE2 0.01 0.12 -0.22 -0.04 7.38 7.26 1hknB1 PHE 2132 HZ -0.03 -0.10 -0.31 -0.04 7.32 6.84 1hknB1 LEU 2133 H 0.12 0.70 0.31 -0.55 8.37 8.96 1hknB1 LEU 2133 HA -0.25 0.17 0.84 -0.75 4.35 4.35 1hknB1 LEU 2133 HB2 -1.40 -0.05 0.06 -0.04 1.64 0.21 1hknB1 LEU 2133 HB3 -0.08 -0.08 0.19 -0.04 1.64 1.63 1hknB1 LEU 2133 HG -0.13 0.08 -0.25 -0.04 1.64 1.30 1hknB1 LEU 2133 HD13 -0.28 0.02 0.04 -0.04 0.93 0.66 1hknB1 LEU 2133 HD23 -0.21 -0.02 -0.04 -0.04 0.89 0.58 1hknB1 PRO 2134 HA 0.10 0.17 0.64 -0.51 4.44 4.84 1hknB1 PRO 2134 HB2 0.07 0.03 0.08 -0.04 2.28 2.42 1hknB1 PRO 2134 HB3 0.10 0.03 0.01 -0.04 2.02 2.12 1hknB1 PRO 2134 HG2 0.11 0.02 0.04 -0.04 2.03 2.15 1hknB1 PRO 2134 HG3 0.21 -0.00 -0.03 -0.04 2.03 2.16 1hknB1 PRO 2134 HD2 0.02 0.15 0.28 -0.04 3.68 4.09 1hknB1 PRO 2134 HD3 0.06 0.20 0.43 -0.04 3.65 4.30 1hknB1 LEU 2135 H 0.08 0.62 0.30 -0.55 8.37 8.83 1hknB1 LEU 2135 HA 0.02 0.25 0.98 -0.75 4.35 4.85 1hknB1 LEU 2135 HB2 0.11 -0.11 0.17 -0.04 1.64 1.77 1hknB1 LEU 2135 HB3 0.04 0.04 -0.03 -0.04 1.64 1.65 1hknB1 LEU 2135 HG 0.05 -0.06 -0.07 -0.04 1.64 1.52 1hknB1 LEU 2135 HD13 -0.02 0.06 -0.05 -0.04 0.93 0.87 1hknB1 LEU 2135 HD23 0.07 -0.07 -0.38 -0.04 0.89 0.46 1hknB1 PRO 2136 HA 0.02 0.19 0.63 -0.51 4.44 4.76 1hknB1 PRO 2136 HB2 0.01 0.10 0.05 -0.04 2.28 2.40 1hknB1 PRO 2136 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 1hknB1 PRO 2136 HG2 0.01 0.01 0.16 -0.04 2.03 2.17 1hknB1 PRO 2136 HG3 0.02 -0.01 0.08 -0.04 2.03 2.07 1hknB1 PRO 2136 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 1hknB1 PRO 2136 HD3 0.03 0.13 -0.01 -0.04 3.65 3.75 1hknB1 VAL 2137 H -0.00 0.09 0.14 -0.55 8.24 7.92 1hknB1 VAL 2137 HA -0.01 -0.01 0.32 -0.75 4.13 3.67 1hknB1 VAL 2137 HB -0.03 -0.12 0.02 -0.04 2.12 1.96 1hknB1 VAL 2137 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.81 1hknB1 VAL 2137 HG23 -0.04 -0.00 0.01 -0.04 0.95 0.88