============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 10 0.840 -39.653 50.098 112.449 -99.200 -91.000 HIS 13 0.900 -45.527 56.993 118.500 -99.200 -91.000 PHE 22 1.000 -38.198 58.223 120.231 -99.200 -91.000 TYR 26 0.840 -35.858 44.530 114.114 -99.200 -91.000 PHE 30 1.000 -27.084 41.551 111.834 -99.200 -91.000 HIS 31 0.900 -23.953 34.152 112.803 -99.200 -91.000 HIS 51 0.900 -25.855 51.170 120.162 -99.200 -91.000 PHE 56 1.000 -28.377 34.299 120.814 -99.200 -91.000 TRP 60 1.040 -28.313 29.142 116.497 -99.200 -91.000 TRP6 60 1.020 -27.927 29.406 118.808 -99.200 -91.000 PHE 62 1.000 -25.252 37.752 116.720 -99.200 -91.000 TYR 63 0.840 -33.222 40.140 118.026 -99.200 -91.000 TYR 66 0.840 -27.562 50.481 114.660 -99.200 -91.000 TYR 67 0.840 -33.615 54.274 119.910 -99.200 -91.000 PHE 70 1.000 -38.565 60.934 112.026 -99.200 -91.000 TYR 78 0.840 -36.012 62.420 108.043 -99.200 -91.000 HIS 84 0.900 -23.518 41.216 107.574 -99.200 -91.000 TRP 95 1.040 -40.209 56.539 106.976 -99.200 -91.000 TRP6 95 1.020 -40.983 58.763 107.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r3hB1 ILE 2001 HA 0.02 -0.05 0.18 -0.75 4.18 3.57 1r3hB1 ILE 2001 HB 0.01 -0.02 0.04 -0.04 1.89 1.88 1r3hB1 ILE 2001 HG12 0.02 -0.03 0.01 -0.04 1.49 1.45 1r3hB1 ILE 2001 HG13 0.02 -0.01 -0.03 -0.04 1.21 1.15 1r3hB1 ILE 2001 HG23 0.03 0.01 0.01 -0.04 0.93 0.94 1r3hB1 ILE 2001 HD13 0.05 -0.00 -0.16 -0.04 0.88 0.72 1r3hB1 GLN 2002 H 0.06 0.20 -0.02 -0.55 8.47 8.17 1r3hB1 GLN 2002 HA 0.19 0.30 0.90 -0.75 4.36 5.00 1r3hB1 GLN 2002 HB2 0.08 -0.05 0.16 -0.04 2.15 2.31 1r3hB1 GLN 2002 HB3 0.11 -0.01 0.03 -0.04 2.02 2.10 1r3hB1 GLN 2002 HG2 0.07 0.12 -0.27 -0.04 2.40 2.27 1r3hB1 GLN 2002 HG3 0.05 -0.06 -0.18 -0.04 2.39 2.15 1r3hB1 GLN 2002 HE21 0.01 0.03 -0.02 -0.04 6.97 6.94 1r3hB1 GLN 2002 HE22 0.02 -0.03 -0.05 -0.04 7.69 7.59 1r3hB1 ARG 2003 H 0.26 0.28 0.18 -0.55 8.46 8.63 1r3hB1 ARG 2003 HA 0.11 0.09 0.76 -0.75 4.34 4.55 1r3hB1 ARG 2003 HB2 0.19 -0.12 -0.11 -0.04 1.90 1.83 1r3hB1 ARG 2003 HB3 0.11 0.33 -0.03 -0.04 1.80 2.17 1r3hB1 ARG 2003 HG2 0.03 -0.00 -0.09 -0.04 1.67 1.56 1r3hB1 ARG 2003 HG3 0.04 0.01 -0.06 -0.04 1.67 1.63 1r3hB1 ARG 2003 HD2 -0.04 0.04 -0.20 -0.04 3.22 2.98 1r3hB1 ARG 2003 HD3 -0.05 -0.04 -0.17 -0.04 3.22 2.93 1r3hB1 THR 2004 H 0.10 0.15 0.23 -0.55 8.28 8.21 1r3hB1 THR 2004 HA 0.04 0.09 0.78 -0.75 4.39 4.55 1r3hB1 THR 2004 HB 0.09 0.01 0.10 -0.04 4.32 4.48 1r3hB1 THR 2004 HG23 0.04 0.03 -0.15 -0.04 1.22 1.10 1r3hB1 PRO 2005 HA 0.15 0.34 0.13 -0.51 4.44 4.55 1r3hB1 PRO 2005 HB2 -0.05 -0.05 -0.12 -0.04 2.28 2.02 1r3hB1 PRO 2005 HB3 -0.18 0.01 -0.04 -0.04 2.02 1.77 1r3hB1 PRO 2005 HG2 -0.10 -0.00 -0.08 -0.04 2.03 1.81 1r3hB1 PRO 2005 HG3 -0.33 0.00 -0.07 -0.04 2.03 1.59 1r3hB1 PRO 2005 HD2 -0.08 0.04 0.14 -0.04 3.68 3.74 1r3hB1 PRO 2005 HD3 -0.64 0.17 0.19 -0.04 3.65 3.32 1r3hB1 LYS 2006 H 0.09 0.39 0.21 -0.55 8.42 8.56 1r3hB1 LYS 2006 HA 0.04 0.12 0.82 -0.75 4.32 4.55 1r3hB1 LYS 2006 HB2 0.05 -0.08 0.08 -0.04 1.87 1.87 1r3hB1 LYS 2006 HB3 0.05 0.02 0.01 -0.04 1.79 1.83 1r3hB1 LYS 2006 HG2 0.04 0.03 -0.08 -0.04 1.46 1.41 1r3hB1 LYS 2006 HG3 0.06 0.05 -0.33 -0.04 1.46 1.21 1r3hB1 LYS 2006 HD2 0.05 -0.06 -0.26 -0.04 1.69 1.38 1r3hB1 LYS 2006 HD3 0.04 -0.06 -0.11 -0.04 1.68 1.52 1r3hB1 LYS 2006 HE2 0.04 0.06 -0.01 -0.04 2.99 3.04 1r3hB1 LYS 2006 HE3 0.03 -0.06 -0.04 -0.04 2.99 2.88 1r3hB1 ILE 2007 H 0.04 0.16 0.06 -0.55 8.25 7.97 1r3hB1 ILE 2007 HA 0.06 0.17 0.56 -0.75 4.18 4.23 1r3hB1 ILE 2007 HB 0.05 -0.01 0.03 -0.04 1.89 1.92 1r3hB1 ILE 2007 HG12 -0.01 -0.00 -0.16 -0.04 1.49 1.27 1r3hB1 ILE 2007 HG13 0.01 0.00 -0.14 -0.04 1.21 1.04 1r3hB1 ILE 2007 HG23 0.06 -0.02 -0.21 -0.04 0.93 0.72 1r3hB1 ILE 2007 HD13 -0.00 0.00 -0.11 -0.04 0.88 0.73 1r3hB1 GLN 2008 H 0.17 0.48 0.28 -0.55 8.47 8.85 1r3hB1 GLN 2008 HA 0.15 0.11 0.52 -0.75 4.36 4.38 1r3hB1 GLN 2008 HB2 0.29 -0.07 0.03 -0.04 2.15 2.35 1r3hB1 GLN 2008 HB3 0.17 -0.01 0.07 -0.04 2.02 2.21 1r3hB1 GLN 2008 HG2 0.10 -0.02 -0.10 -0.04 2.40 2.34 1r3hB1 GLN 2008 HG3 0.12 0.05 -1.00 -0.04 2.39 1.52 1r3hB1 GLN 2008 HE21 0.16 -0.12 -0.13 -0.04 6.97 6.83 1r3hB1 GLN 2008 HE22 0.10 0.21 -0.22 -0.04 7.69 7.74 1r3hB1 VAL 2009 H 0.23 0.21 0.10 -0.55 8.24 8.23 1r3hB1 VAL 2009 HA 0.14 0.32 1.11 -0.75 4.13 4.95 1r3hB1 VAL 2009 HB 0.30 -0.04 -0.03 -0.04 2.12 2.31 1r3hB1 VAL 2009 HG13 0.09 0.01 -0.14 -0.04 0.97 0.89 1r3hB1 VAL 2009 HG23 0.13 0.01 -0.17 -0.04 0.95 0.88 1r3hB1 TYR 2010 H -0.14 0.72 0.35 -0.55 8.29 8.68 1r3hB1 TYR 2010 HA 0.41 0.21 0.77 -0.75 4.56 5.19 1r3hB1 TYR 2010 HB2 0.13 0.03 0.13 -0.04 3.06 3.31 1r3hB1 TYR 2010 HB3 0.15 0.02 -0.15 -0.04 2.98 2.96 1r3hB1 TYR 2010 HD2 0.06 0.05 -0.38 -0.04 7.15 6.83 1r3hB1 TYR 2010 HE2 0.03 -0.01 -0.15 -0.04 6.85 6.68 1r3hB1 SER 2011 H 0.40 0.27 0.20 -0.55 8.46 8.78 1r3hB1 SER 2011 HA -0.13 0.22 1.17 -0.75 4.49 4.99 1r3hB1 SER 2011 HB2 0.21 0.02 0.14 -0.04 3.95 4.28 1r3hB1 SER 2011 HB3 0.04 -0.05 0.07 -0.04 3.93 3.96 1r3hB1 ARG 2012 H 0.02 0.60 0.32 -0.55 8.46 8.85 1r3hB1 ARG 2012 HA -0.05 0.05 0.41 -0.75 4.34 3.99 1r3hB1 ARG 2012 HB2 -0.06 -0.03 0.10 -0.04 1.90 1.87 1r3hB1 ARG 2012 HB3 -0.01 -0.07 0.09 -0.04 1.80 1.78 1r3hB1 ARG 2012 HG2 -0.57 0.01 -0.04 -0.04 1.67 1.03 1r3hB1 ARG 2012 HG3 -0.31 0.02 0.09 -0.04 1.67 1.43 1r3hB1 ARG 2012 HD2 -0.37 0.00 -0.04 -0.04 3.22 2.78 1r3hB1 ARG 2012 HD3 -0.42 -0.05 -0.05 -0.04 3.22 2.66 1r3hB1 HIS 2013 H 0.15 0.08 -0.32 -0.55 8.41 7.77 1r3hB1 HIS 2013 HA 0.09 0.19 0.67 -0.75 4.63 4.82 1r3hB1 HIS 2013 HB2 0.09 -0.06 -0.07 -0.04 3.26 3.18 1r3hB1 HIS 2013 HB3 0.07 0.10 0.04 -0.04 3.20 3.37 1r3hB1 HIS 2013 HD2 0.04 0.00 0.07 -0.04 6.97 7.04 1r3hB1 HIS 2013 HE1 0.06 -0.05 -0.07 -0.04 7.75 7.65 1r3hB1 PRO 2014 HA 0.16 0.03 0.51 -0.51 4.44 4.63 1r3hB1 PRO 2014 HB2 0.09 0.02 0.06 -0.04 2.28 2.40 1r3hB1 PRO 2014 HB3 0.09 0.05 0.07 -0.04 2.02 2.18 1r3hB1 PRO 2014 HG2 0.08 0.03 0.08 -0.04 2.03 2.18 1r3hB1 PRO 2014 HG3 0.09 0.04 0.08 -0.04 2.03 2.20 1r3hB1 PRO 2014 HD2 0.19 0.09 0.19 -0.04 3.68 4.11 1r3hB1 PRO 2014 HD3 0.17 0.15 0.16 -0.04 3.65 4.10 1r3hB1 ALA 2015 H 0.25 0.14 0.25 -0.55 8.40 8.49 1r3hB1 ALA 2015 HA 0.15 0.03 0.35 -0.75 4.34 4.12 1r3hB1 ALA 2015 HB3 0.47 -0.00 0.10 -0.04 1.41 1.93 1r3hB1 GLU 2016 H 0.03 0.24 0.10 -0.55 8.60 8.42 1r3hB1 GLU 2016 HA 0.05 0.06 0.66 -0.75 4.29 4.30 1r3hB1 GLU 2016 HB2 0.03 0.08 -0.20 -0.04 2.09 1.96 1r3hB1 GLU 2016 HB3 0.01 -0.00 0.01 -0.04 1.99 1.97 1r3hB1 GLU 2016 HG2 0.01 -0.03 -0.07 -0.04 2.34 2.21 1r3hB1 GLU 2016 HG3 0.01 0.10 -0.26 -0.04 2.34 2.15 1r3hB1 ASN 2017 H 0.03 0.09 -0.00 -0.55 8.53 8.10 1r3hB1 ASN 2017 HA -0.01 0.49 0.39 -0.75 4.76 4.88 1r3hB1 ASN 2017 HB2 0.02 0.01 0.07 -0.04 2.88 2.94 1r3hB1 ASN 2017 HB3 0.04 -0.20 0.10 -0.04 2.79 2.69 1r3hB1 ASN 2017 HD21 0.01 0.03 0.05 -0.04 7.03 7.07 1r3hB1 ASN 2017 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 1r3hB1 GLY 2018 H -0.05 0.25 0.25 -0.55 8.43 8.34 1r3hB1 GLY 2018 HA2 -0.03 -0.05 0.31 -0.51 4.01 3.73 1r3hB1 GLY 2018 HA3 -0.02 0.11 0.76 -0.51 4.01 4.35 1r3hB1 LYS 2019 H -0.09 0.19 0.19 -0.55 8.42 8.16 1r3hB1 LYS 2019 HA -0.05 0.05 0.71 -0.75 4.32 4.27 1r3hB1 LYS 2019 HB2 -0.04 0.10 -0.02 -0.04 1.87 1.86 1r3hB1 LYS 2019 HB3 -0.04 0.03 0.03 -0.04 1.79 1.78 1r3hB1 LYS 2019 HG2 -0.02 0.06 -0.47 -0.04 1.46 0.99 1r3hB1 LYS 2019 HG3 -0.02 -0.06 -0.07 -0.04 1.46 1.27 1r3hB1 LYS 2019 HD2 -0.02 -0.08 0.07 -0.04 1.69 1.62 1r3hB1 LYS 2019 HD3 -0.03 -0.09 0.29 -0.04 1.68 1.80 1r3hB1 LYS 2019 HE2 -0.02 -0.11 0.09 -0.04 2.99 2.91 1r3hB1 LYS 2019 HE3 -0.02 0.30 0.16 -0.04 2.99 3.39 1r3hB1 SER 2020 H -0.05 0.08 0.15 -0.55 8.46 8.10 1r3hB1 SER 2020 HA -0.11 0.07 0.44 -0.75 4.49 4.14 1r3hB1 SER 2020 HB2 -0.06 -0.01 0.11 -0.04 3.95 3.95 1r3hB1 SER 2020 HB3 -0.03 -0.01 0.16 -0.04 3.93 4.00 1r3hB1 ASN 2021 H -0.13 0.14 0.36 -0.55 8.53 8.35 1r3hB1 ASN 2021 HA 0.21 0.08 0.51 -0.75 4.76 4.81 1r3hB1 ASN 2021 HB2 -0.07 0.22 -0.44 -0.04 2.88 2.55 1r3hB1 ASN 2021 HB3 0.09 -0.04 0.01 -0.04 2.79 2.81 1r3hB1 ASN 2021 HD21 0.21 0.05 -0.26 -0.04 7.03 6.99 1r3hB1 ASN 2021 HD22 0.04 0.00 -0.11 -0.04 7.74 7.64 1r3hB1 PHE 2022 H 0.32 0.21 0.22 -0.55 8.34 8.54 1r3hB1 PHE 2022 HA 0.06 0.24 0.89 -0.75 4.62 5.06 1r3hB1 PHE 2022 HB2 -0.06 -0.06 0.06 -0.04 3.15 3.04 1r3hB1 PHE 2022 HB3 -0.11 0.03 -0.08 -0.04 3.06 2.85 1r3hB1 PHE 2022 HD2 0.08 -0.08 -0.25 -0.04 7.28 6.99 1r3hB1 PHE 2022 HE2 0.10 -0.00 -0.07 -0.04 7.38 7.36 1r3hB1 PHE 2022 HZ 0.04 0.01 -0.03 -0.04 7.32 7.30 1r3hB1 LEU 2023 H -0.28 0.70 0.27 -0.55 8.37 8.52 1r3hB1 LEU 2023 HA -0.70 0.19 1.04 -0.75 4.35 4.12 1r3hB1 LEU 2023 HB2 -2.60 -0.05 -0.02 -0.04 1.64 -1.07 1r3hB1 LEU 2023 HB3 -0.91 0.06 0.12 -0.04 1.64 0.87 1r3hB1 LEU 2023 HG -0.45 -0.00 -0.35 -0.04 1.64 0.79 1r3hB1 LEU 2023 HD13 -0.83 0.05 -0.06 -0.04 0.93 0.05 1r3hB1 LEU 2023 HD23 -0.55 -0.02 -0.09 -0.04 0.89 0.20 1r3hB1 ASN 2024 H -0.48 0.75 0.36 -0.55 8.53 8.61 1r3hB1 ASN 2024 HA -0.14 0.31 1.02 -0.75 4.76 5.19 1r3hB1 ASN 2024 HB2 -1.57 -0.05 -0.05 -0.04 2.88 1.17 1r3hB1 ASN 2024 HB3 -0.60 0.01 -0.11 -0.04 2.79 2.05 1r3hB1 ASN 2024 HD21 -0.19 -0.03 -0.17 -0.04 7.03 6.61 1r3hB1 ASN 2024 HD22 -0.36 0.01 -0.29 -0.04 7.74 7.06 1r3hB1 CYS 2025 H 0.02 0.65 0.31 -0.55 8.50 8.94 1r3hB1 CYS 2025 HA 0.06 0.29 1.01 -0.75 4.58 5.18 1r3hB1 CYS 2025 HB2 -0.00 -0.01 -0.03 -0.04 2.97 2.89 1r3hB1 CYS 2025 HB3 0.08 -0.06 0.13 -0.04 2.97 3.08 1r3hB1 TYR 2026 H 0.37 0.56 0.21 -0.55 8.29 8.88 1r3hB1 TYR 2026 HA 0.21 0.21 1.10 -0.75 4.56 5.33 1r3hB1 TYR 2026 HB2 0.46 -0.06 0.00 -0.04 3.06 3.43 1r3hB1 TYR 2026 HB3 0.27 -0.02 0.12 -0.04 2.98 3.31 1r3hB1 TYR 2026 HD2 0.14 -0.00 -0.01 -0.04 7.15 7.23 1r3hB1 TYR 2026 HE2 0.09 -0.05 -0.19 -0.04 6.85 6.66 1r3hB1 VAL 2027 H 0.06 0.52 0.34 -0.55 8.24 8.61 1r3hB1 VAL 2027 HA 0.02 0.31 0.93 -0.75 4.13 4.64 1r3hB1 VAL 2027 HB 0.12 -0.03 0.04 -0.04 2.12 2.21 1r3hB1 VAL 2027 HG13 -0.08 0.00 -0.13 -0.04 0.97 0.72 1r3hB1 VAL 2027 HG23 0.06 0.01 -0.23 -0.04 0.95 0.75 1r3hB1 SER 2028 H 0.09 0.24 0.26 -0.55 8.46 8.50 1r3hB1 SER 2028 HA 0.15 0.34 0.80 -0.75 4.49 5.03 1r3hB1 SER 2028 HB2 0.01 -0.11 0.11 -0.04 3.95 3.93 1r3hB1 SER 2028 HB3 -0.33 0.06 -0.17 -0.04 3.93 3.46 1r3hB1 GLY 2029 H 0.03 0.17 0.01 -0.55 8.43 8.08 1r3hB1 GLY 2029 HA2 0.02 -0.03 0.23 -0.51 4.01 3.73 1r3hB1 GLY 2029 HA3 0.05 0.06 0.30 -0.51 4.01 3.92 1r3hB1 PHE 2030 H -0.14 0.19 -0.46 -0.55 8.34 7.38 1r3hB1 PHE 2030 HA 0.04 0.21 0.30 -0.75 4.62 4.42 1r3hB1 PHE 2030 HB2 -0.44 0.11 -0.04 -0.04 3.15 2.74 1r3hB1 PHE 2030 HB3 -0.15 -0.09 -0.30 -0.04 3.06 2.49 1r3hB1 PHE 2030 HD2 0.14 0.04 -0.36 -0.04 7.28 7.06 1r3hB1 PHE 2030 HE2 0.11 -0.01 -0.28 -0.04 7.38 7.15 1r3hB1 PHE 2030 HZ 0.07 -0.03 -0.26 -0.04 7.32 7.06 1r3hB1 HIS 2031 H 0.52 0.81 0.19 -0.55 8.41 9.39 1r3hB1 HIS 2031 HA 0.35 -0.05 0.43 -0.75 4.63 4.60 1r3hB1 HIS 2031 HB2 -0.01 0.09 -0.37 -0.04 3.26 2.94 1r3hB1 HIS 2031 HB3 0.10 -0.17 -0.05 -0.04 3.20 3.04 1r3hB1 HIS 2031 HD2 0.05 0.19 -0.21 -0.04 6.97 6.96 1r3hB1 HIS 2031 HE1 -0.24 -0.03 0.02 -0.04 7.75 7.45 1r3hB1 PRO 2032 HA -0.14 0.06 0.37 -0.51 4.44 4.23 1r3hB1 PRO 2032 HB2 0.02 -0.11 0.08 -0.04 2.28 2.22 1r3hB1 PRO 2032 HB3 -0.00 0.11 0.16 -0.04 2.02 2.24 1r3hB1 PRO 2032 HG2 -0.06 -0.01 0.04 -0.04 2.03 1.97 1r3hB1 PRO 2032 HG3 -0.01 0.07 0.12 -0.04 2.03 2.16 1r3hB1 PRO 2032 HD2 0.08 0.11 0.33 -0.04 3.68 4.15 1r3hB1 PRO 2032 HD3 0.14 0.24 0.40 -0.04 3.65 4.39 1r3hB1 SER 2033 H 0.10 0.15 0.12 -0.55 8.46 8.29 1r3hB1 SER 2033 HA 0.30 0.08 0.26 -0.75 4.49 4.37 1r3hB1 SER 2033 HB2 -0.20 0.02 0.01 -0.04 3.95 3.75 1r3hB1 SER 2033 HB3 -0.68 0.03 0.09 -0.04 3.93 3.33 1r3hB1 ASP 2034 H 0.04 -0.00 -0.34 -0.55 8.40 7.56 1r3hB1 ASP 2034 HA -0.00 0.03 0.36 -0.75 4.63 4.26 1r3hB1 ASP 2034 HB2 -0.02 -0.04 0.08 -0.04 2.71 2.69 1r3hB1 ASP 2034 HB3 -0.06 -0.02 0.12 -0.04 2.70 2.69 1r3hB1 ILE 2035 H 0.01 0.21 0.42 -0.55 8.25 8.34 1r3hB1 ILE 2035 HA 0.01 0.27 1.06 -0.75 4.18 4.77 1r3hB1 ILE 2035 HB -0.26 0.10 -0.17 -0.04 1.89 1.52 1r3hB1 ILE 2035 HG12 -0.87 -0.03 -0.11 -0.04 1.49 0.44 1r3hB1 ILE 2035 HG13 -0.28 -0.11 -0.09 -0.04 1.21 0.69 1r3hB1 ILE 2035 HG23 -0.05 -0.04 -0.18 -0.04 0.93 0.63 1r3hB1 ILE 2035 HD13 0.09 0.14 0.03 -0.04 0.88 1.10 1r3hB1 GLU 2036 H -0.08 0.33 0.16 -0.55 8.60 8.46 1r3hB1 GLU 2036 HA -0.10 0.12 0.81 -0.75 4.29 4.36 1r3hB1 GLU 2036 HB2 -0.05 0.04 -0.18 -0.04 2.09 1.86 1r3hB1 GLU 2036 HB3 -0.06 -0.00 0.15 -0.04 1.99 2.04 1r3hB1 GLU 2036 HG2 -0.09 -0.02 -0.21 -0.04 2.34 1.98 1r3hB1 GLU 2036 HG3 -0.08 0.03 -0.03 -0.04 2.34 2.23 1r3hB1 VAL 2037 H -0.37 0.22 0.10 -0.55 8.24 7.64 1r3hB1 VAL 2037 HA -0.21 0.27 1.10 -0.75 4.13 4.54 1r3hB1 VAL 2037 HB -1.19 -0.01 0.06 -0.04 2.12 0.94 1r3hB1 VAL 2037 HG13 -0.26 -0.01 -0.26 -0.04 0.97 0.39 1r3hB1 VAL 2037 HG23 -0.16 -0.02 -0.16 -0.04 0.95 0.57 1r3hB1 ASP 2038 H -0.15 0.97 0.41 -0.55 8.40 9.09 1r3hB1 ASP 2038 HA -0.16 0.20 0.98 -0.75 4.63 4.90 1r3hB1 ASP 2038 HB2 -0.08 0.04 0.06 -0.04 2.71 2.69 1r3hB1 ASP 2038 HB3 -0.06 -0.01 -0.10 -0.04 2.70 2.49 1r3hB1 LEU 2039 H -0.07 0.24 0.14 -0.55 8.37 8.13 1r3hB1 LEU 2039 HA -0.03 0.20 1.05 -0.75 4.35 4.81 1r3hB1 LEU 2039 HB2 -0.04 -0.01 0.08 -0.04 1.64 1.64 1r3hB1 LEU 2039 HB3 -0.04 0.04 -0.02 -0.04 1.64 1.58 1r3hB1 LEU 2039 HG -0.06 -0.04 -0.17 -0.04 1.64 1.33 1r3hB1 LEU 2039 HD13 -0.08 0.02 -0.17 -0.04 0.93 0.66 1r3hB1 LEU 2039 HD23 -0.06 0.00 -0.12 -0.04 0.89 0.67 1r3hB1 LEU 2040 H 0.02 0.71 0.30 -0.55 8.37 8.86 1r3hB1 LEU 2040 HA 0.00 0.21 0.78 -0.75 4.35 4.59 1r3hB1 LEU 2040 HB2 0.02 -0.11 -0.20 -0.04 1.64 1.31 1r3hB1 LEU 2040 HB3 -0.00 -0.01 -0.51 -0.04 1.64 1.08 1r3hB1 LEU 2040 HG -0.00 0.00 -0.33 -0.04 1.64 1.27 1r3hB1 LEU 2040 HD13 0.01 -0.00 -0.30 -0.04 0.93 0.60 1r3hB1 LEU 2040 HD23 -0.02 0.05 -0.36 -0.04 0.89 0.52 1r3hB1 LYS 2041 H -0.02 1.12 0.17 -0.55 8.42 9.14 1r3hB1 LYS 2041 HA -0.27 0.13 0.88 -0.75 4.32 4.30 1r3hB1 LYS 2041 HB2 0.08 -0.00 -0.04 -0.04 1.87 1.87 1r3hB1 LYS 2041 HB3 -0.00 0.07 0.10 -0.04 1.79 1.92 1r3hB1 LYS 2041 HG2 -0.13 0.02 -0.24 -0.04 1.46 1.07 1r3hB1 LYS 2041 HG3 -0.21 -0.04 -0.07 -0.04 1.46 1.11 1r3hB1 LYS 2041 HD2 0.07 -0.02 -0.03 -0.04 1.69 1.68 1r3hB1 LYS 2041 HD3 0.00 0.02 -0.01 -0.04 1.68 1.64 1r3hB1 LYS 2041 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1r3hB1 LYS 2041 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 1r3hB1 ASN 2042 H -0.20 1.04 0.31 -0.55 8.53 9.13 1r3hB1 ASN 2042 HA -0.07 0.04 0.41 -0.75 4.76 4.39 1r3hB1 ASN 2042 HB2 -0.09 0.21 -0.12 -0.04 2.88 2.84 1r3hB1 ASN 2042 HB3 -0.05 0.01 0.29 -0.04 2.79 2.99 1r3hB1 ASN 2042 HD21 -0.09 -0.08 0.02 -0.04 7.03 6.84 1r3hB1 ASN 2042 HD22 -0.09 0.07 -0.09 -0.04 7.74 7.58 1r3hB1 GLY 2043 H -0.03 0.09 -0.28 -0.55 8.43 7.67 1r3hB1 GLY 2043 HA2 -0.01 0.00 0.18 -0.51 4.01 3.67 1r3hB1 GLY 2043 HA3 -0.01 0.14 0.37 -0.51 4.01 3.99 1r3hB1 GLU 2044 H -0.03 0.42 -0.87 -0.55 8.60 7.57 1r3hB1 GLU 2044 HA -0.01 0.12 0.62 -0.75 4.29 4.26 1r3hB1 GLU 2044 HB2 -0.01 0.00 -0.01 -0.04 2.09 2.03 1r3hB1 GLU 2044 HB3 -0.02 0.06 0.00 -0.04 1.99 1.99 1r3hB1 GLU 2044 HG2 -0.03 0.31 0.19 -0.04 2.34 2.77 1r3hB1 GLU 2044 HG3 -0.01 -0.06 -0.23 -0.04 2.34 2.00 1r3hB1 ARG 2045 H -0.01 0.16 0.11 -0.55 8.46 8.17 1r3hB1 ARG 2045 HA -0.01 0.10 0.46 -0.75 4.34 4.13 1r3hB1 ARG 2045 HB2 -0.02 -0.01 -0.00 -0.04 1.90 1.82 1r3hB1 ARG 2045 HB3 -0.02 -0.05 0.14 -0.04 1.80 1.83 1r3hB1 ARG 2045 HG2 -0.02 -0.04 -0.28 -0.04 1.67 1.30 1r3hB1 ARG 2045 HG3 -0.03 0.10 -0.12 -0.04 1.67 1.58 1r3hB1 ARG 2045 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.10 1r3hB1 ARG 2045 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 1r3hB1 ILE 2046 H 0.00 0.55 0.38 -0.55 8.25 8.62 1r3hB1 ILE 2046 HA 0.01 -0.01 0.41 -0.75 4.18 3.84 1r3hB1 ILE 2046 HB 0.00 0.03 0.02 -0.04 1.89 1.90 1r3hB1 ILE 2046 HG12 0.06 -0.03 -0.04 -0.04 1.49 1.44 1r3hB1 ILE 2046 HG13 0.04 0.03 -0.11 -0.04 1.21 1.14 1r3hB1 ILE 2046 HG23 0.01 -0.03 -0.08 -0.04 0.93 0.79 1r3hB1 ILE 2046 HD13 0.10 -0.01 -0.17 -0.04 0.88 0.75 1r3hB1 GLU 2047 H 0.00 0.05 0.17 -0.55 8.60 8.27 1r3hB1 GLU 2047 HA -0.01 0.16 0.44 -0.75 4.29 4.13 1r3hB1 GLU 2047 HB2 -0.00 0.02 0.13 -0.04 2.09 2.20 1r3hB1 GLU 2047 HB3 0.00 -0.05 0.14 -0.04 1.99 2.04 1r3hB1 GLU 2047 HG2 -0.00 -0.02 -0.08 -0.04 2.34 2.20 1r3hB1 GLU 2047 HG3 -0.00 0.03 0.08 -0.04 2.34 2.40 1r3hB1 LYS 2048 H 0.00 0.05 0.02 -0.55 8.42 7.94 1r3hB1 LYS 2048 HA 0.00 0.23 0.94 -0.75 4.32 4.74 1r3hB1 LYS 2048 HB2 0.00 -0.07 0.13 -0.04 1.87 1.89 1r3hB1 LYS 2048 HB3 -0.00 -0.01 0.14 -0.04 1.79 1.88 1r3hB1 LYS 2048 HG2 0.00 0.08 0.01 -0.04 1.46 1.52 1r3hB1 LYS 2048 HG3 0.00 -0.03 -0.00 -0.04 1.46 1.39 1r3hB1 LYS 2048 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1r3hB1 LYS 2048 HD3 0.00 -0.03 -0.07 -0.04 1.68 1.54 1r3hB1 LYS 2048 HE2 0.01 0.09 -0.01 -0.04 2.99 3.03 1r3hB1 LYS 2048 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 1r3hB1 VAL 2049 H 0.00 0.28 0.18 -0.55 8.24 8.15 1r3hB1 VAL 2049 HA -0.04 0.27 1.17 -0.75 4.13 4.77 1r3hB1 VAL 2049 HB 0.03 0.00 0.09 -0.04 2.12 2.20 1r3hB1 VAL 2049 HG13 0.10 0.04 -0.02 -0.04 0.97 1.05 1r3hB1 VAL 2049 HG23 -0.02 -0.03 -0.19 -0.04 0.95 0.67 1r3hB1 GLU 2050 H -0.26 0.57 0.34 -0.55 8.60 8.71 1r3hB1 GLU 2050 HA -0.05 0.21 0.99 -0.75 4.29 4.68 1r3hB1 GLU 2050 HB2 -1.09 -0.06 0.01 -0.04 2.09 0.91 1r3hB1 GLU 2050 HB3 -0.48 0.03 0.06 -0.04 1.99 1.56 1r3hB1 GLU 2050 HG2 -0.10 0.02 -0.00 -0.04 2.34 2.22 1r3hB1 GLU 2050 HG3 -0.10 0.03 -0.26 -0.04 2.34 1.97 1r3hB1 HIS 2051 H -0.34 0.25 0.25 -0.55 8.41 8.01 1r3hB1 HIS 2051 HA -0.26 0.28 1.10 -0.75 4.63 5.00 1r3hB1 HIS 2051 HB2 -0.65 0.04 0.05 -0.04 3.26 2.66 1r3hB1 HIS 2051 HB3 -0.64 0.00 -0.14 -0.04 3.20 2.38 1r3hB1 HIS 2051 HD2 -0.14 0.12 -0.10 -0.04 6.97 6.81 1r3hB1 HIS 2051 HE1 -0.03 0.00 0.05 -0.04 7.75 7.73 1r3hB1 SER 2052 H -0.02 0.41 0.32 -0.55 8.46 8.61 1r3hB1 SER 2052 HA -0.03 0.09 0.69 -0.75 4.49 4.48 1r3hB1 SER 2052 HB2 0.07 0.06 0.13 -0.04 3.95 4.17 1r3hB1 SER 2052 HB3 0.09 0.01 0.13 -0.04 3.93 4.12 1r3hB1 ASP 2053 H -0.01 0.08 0.17 -0.55 8.40 8.10 1r3hB1 ASP 2053 HA -0.01 0.08 0.56 -0.75 4.63 4.50 1r3hB1 ASP 2053 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.73 1r3hB1 ASP 2053 HB3 -0.01 0.04 0.05 -0.04 2.70 2.74 1r3hB1 LEU 2054 H -0.02 0.10 0.17 -0.55 8.37 8.08 1r3hB1 LEU 2054 HA -0.08 0.13 0.44 -0.75 4.35 4.09 1r3hB1 LEU 2054 HB2 -0.09 0.02 0.14 -0.04 1.64 1.66 1r3hB1 LEU 2054 HB3 -0.08 -0.05 0.21 -0.04 1.64 1.68 1r3hB1 LEU 2054 HG -0.21 0.04 -0.35 -0.04 1.64 1.08 1r3hB1 LEU 2054 HD13 -0.40 0.02 -0.05 -0.04 0.93 0.46 1r3hB1 LEU 2054 HD23 -0.57 -0.02 -0.01 -0.04 0.89 0.25 1r3hB1 SER 2055 H -0.27 0.34 0.40 -0.55 8.46 8.38 1r3hB1 SER 2055 HA -0.09 0.13 0.83 -0.75 4.49 4.61 1r3hB1 SER 2055 HB2 -0.10 0.02 0.01 -0.04 3.95 3.84 1r3hB1 SER 2055 HB3 -0.55 -0.00 0.07 -0.04 3.93 3.41 1r3hB1 PHE 2056 H -0.56 0.21 0.14 -0.55 8.34 7.58 1r3hB1 PHE 2056 HA -0.07 0.10 1.00 -0.75 4.62 4.89 1r3hB1 PHE 2056 HB2 -0.19 0.02 -0.28 -0.04 3.15 2.65 1r3hB1 PHE 2056 HB3 0.05 -0.01 -0.18 -0.04 3.06 2.88 1r3hB1 PHE 2056 HD2 0.06 0.07 -0.09 -0.04 7.28 7.28 1r3hB1 PHE 2056 HE2 -0.05 0.00 0.01 -0.04 7.38 7.30 1r3hB1 PHE 2056 HZ 0.19 -0.01 0.01 -0.04 7.32 7.47 1r3hB1 SER 2057 H 0.23 0.74 0.14 -0.55 8.46 9.03 1r3hB1 SER 2057 HA 0.21 0.07 0.27 -0.75 4.49 4.29 1r3hB1 SER 2057 HB2 0.04 -0.16 0.06 -0.04 3.95 3.85 1r3hB1 SER 2057 HB3 0.01 -0.10 0.19 -0.04 3.93 3.98 1r3hB1 LYS 2058 H -0.08 0.14 0.16 -0.55 8.42 8.09 1r3hB1 LYS 2058 HA -0.27 0.17 0.52 -0.75 4.32 3.99 1r3hB1 LYS 2058 HB2 -0.14 0.04 -0.01 -0.04 1.87 1.71 1r3hB1 LYS 2058 HB3 -0.15 0.05 0.13 -0.04 1.79 1.78 1r3hB1 LYS 2058 HG2 -0.08 -0.14 0.20 -0.04 1.46 1.39 1r3hB1 LYS 2058 HG3 -0.08 0.04 0.05 -0.04 1.46 1.43 1r3hB1 LYS 2058 HD2 -0.09 -0.00 0.02 -0.04 1.69 1.59 1r3hB1 LYS 2058 HD3 -0.08 0.02 0.03 -0.04 1.68 1.61 1r3hB1 LYS 2058 HE2 -0.11 0.01 0.05 -0.04 2.99 2.91 1r3hB1 LYS 2058 HE3 -0.09 0.02 0.01 -0.04 2.99 2.89 1r3hB1 ASP 2059 H -0.13 -0.02 -0.33 -0.55 8.40 7.38 1r3hB1 ASP 2059 HA -0.32 0.30 0.83 -0.75 4.63 4.68 1r3hB1 ASP 2059 HB2 -0.02 0.08 0.13 -0.04 2.71 2.86 1r3hB1 ASP 2059 HB3 -0.07 -0.01 -0.03 -0.04 2.70 2.56 1r3hB1 TRP 2060 H -0.36 0.38 -0.56 -0.55 7.97 6.89 1r3hB1 TRP 2060 HA -0.08 0.06 0.15 -0.75 4.62 3.99 1r3hB1 TRP 2060 HB2 -0.20 0.24 -0.01 -0.04 3.23 3.22 1r3hB1 TRP 2060 HB3 -0.24 -0.04 0.05 -0.04 3.23 2.96 1r3hB1 TRP 2060 HD1 -0.08 0.06 -0.24 -0.04 7.22 6.92 1r3hB1 TRP 2060 HE1 -0.03 -0.01 -0.06 -0.04 10.20 10.06 1r3hB1 TRP 2060 HE3 -0.57 -0.02 -0.02 -0.04 7.59 6.93 1r3hB1 TRP 2060 HZ2 0.01 -0.02 -0.02 -0.04 7.44 7.37 1r3hB1 TRP 2060 HZ3 -0.33 -0.02 -0.01 -0.04 7.13 6.72 1r3hB1 TRP 2060 HH2 0.04 -0.02 -0.01 -0.04 7.19 7.16 1r3hB1 SER 2061 H 0.01 -0.09 -0.85 -0.55 8.46 6.98 1r3hB1 SER 2061 HA -0.04 0.25 0.51 -0.75 4.49 4.46 1r3hB1 SER 2061 HB2 -0.01 0.07 -0.25 -0.04 3.95 3.72 1r3hB1 SER 2061 HB3 0.00 0.08 -0.09 -0.04 3.93 3.88 1r3hB1 PHE 2062 H -0.27 0.65 0.29 -0.55 8.34 8.46 1r3hB1 PHE 2062 HA -0.15 0.03 0.54 -0.75 4.62 4.29 1r3hB1 PHE 2062 HB2 -0.93 0.08 -0.01 -0.04 3.15 2.25 1r3hB1 PHE 2062 HB3 -0.44 0.02 -0.11 -0.04 3.06 2.49 1r3hB1 PHE 2062 HD2 -0.06 0.03 -0.19 -0.04 7.28 7.02 1r3hB1 PHE 2062 HE2 -0.03 -0.06 -0.05 -0.04 7.38 7.20 1r3hB1 PHE 2062 HZ -0.07 -0.01 -0.01 -0.04 7.32 7.19 1r3hB1 TYR 2063 H -0.24 0.60 0.40 -0.55 8.29 8.49 1r3hB1 TYR 2063 HA 0.03 0.24 1.07 -0.75 4.56 5.14 1r3hB1 TYR 2063 HB2 -0.10 0.07 0.07 -0.04 3.06 3.06 1r3hB1 TYR 2063 HB3 -0.04 -0.12 0.00 -0.04 2.98 2.78 1r3hB1 TYR 2063 HD2 0.12 -0.02 -0.16 -0.04 7.15 7.05 1r3hB1 TYR 2063 HE2 0.01 0.01 -0.35 -0.04 6.85 6.49 1r3hB1 LEU 2064 H 0.21 0.80 0.40 -0.55 8.37 9.24 1r3hB1 LEU 2064 HA 0.18 0.16 0.82 -0.75 4.35 4.76 1r3hB1 LEU 2064 HB2 0.28 -0.02 -0.00 -0.04 1.64 1.85 1r3hB1 LEU 2064 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.54 1r3hB1 LEU 2064 HG 0.12 0.06 -0.26 -0.04 1.64 1.52 1r3hB1 LEU 2064 HD13 0.19 -0.01 -0.08 -0.04 0.93 0.99 1r3hB1 LEU 2064 HD23 -0.05 -0.03 -0.04 -0.04 0.89 0.74 1r3hB1 LEU 2065 H 0.15 0.16 0.18 -0.55 8.37 8.31 1r3hB1 LEU 2065 HA 0.38 0.28 0.99 -0.75 4.35 5.24 1r3hB1 LEU 2065 HB2 0.43 0.03 -0.02 -0.04 1.64 2.04 1r3hB1 LEU 2065 HB3 0.22 -0.07 0.11 -0.04 1.64 1.86 1r3hB1 LEU 2065 HG 0.24 0.06 -0.44 -0.04 1.64 1.46 1r3hB1 LEU 2065 HD13 0.12 0.02 -0.16 -0.04 0.93 0.87 1r3hB1 LEU 2065 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 1r3hB1 TYR 2066 H 0.35 0.53 0.30 -0.55 8.29 8.92 1r3hB1 TYR 2066 HA 0.08 0.29 1.11 -0.75 4.56 5.28 1r3hB1 TYR 2066 HB2 0.03 -0.03 0.16 -0.04 3.06 3.18 1r3hB1 TYR 2066 HB3 -0.01 0.06 0.06 -0.04 2.98 3.05 1r3hB1 TYR 2066 HD2 0.02 0.04 -0.09 -0.04 7.15 7.09 1r3hB1 TYR 2066 HE2 -0.09 0.01 -0.06 -0.04 6.85 6.67 1r3hB1 TYR 2067 H -0.17 0.73 0.42 -0.55 8.29 8.72 1r3hB1 TYR 2067 HA -0.03 0.34 0.79 -0.75 4.56 4.90 1r3hB1 TYR 2067 HB2 0.07 -0.19 0.09 -0.04 3.06 2.98 1r3hB1 TYR 2067 HB3 -0.02 0.05 -0.24 -0.04 2.98 2.72 1r3hB1 TYR 2067 HD2 0.16 -0.03 -0.31 -0.04 7.15 6.92 1r3hB1 TYR 2067 HE2 0.06 0.00 -0.18 -0.04 6.85 6.69 1r3hB1 THR 2068 H 0.36 0.18 0.19 -0.55 8.28 8.46 1r3hB1 THR 2068 HA 0.11 -0.01 0.55 -0.75 4.39 4.29 1r3hB1 THR 2068 HB -0.03 0.21 0.07 -0.04 4.32 4.54 1r3hB1 THR 2068 HG23 -0.11 0.02 -0.16 -0.04 1.22 0.93 1r3hB1 GLU 2069 H -0.08 0.10 0.22 -0.55 8.60 8.30 1r3hB1 GLU 2069 HA -0.67 0.27 0.89 -0.75 4.29 4.03 1r3hB1 GLU 2069 HB2 -0.70 -0.03 0.21 -0.04 2.09 1.53 1r3hB1 GLU 2069 HB3 -0.21 -0.04 0.15 -0.04 1.99 1.85 1r3hB1 GLU 2069 HG2 -0.22 -0.05 0.10 -0.04 2.34 2.13 1r3hB1 GLU 2069 HG3 -0.54 0.15 0.27 -0.04 2.34 2.17 1r3hB1 PHE 2070 H -0.02 0.35 0.16 -0.55 8.34 8.28 1r3hB1 PHE 2070 HA -0.13 0.09 0.47 -0.75 4.62 4.29 1r3hB1 PHE 2070 HB2 -0.19 -0.03 0.02 -0.04 3.15 2.91 1r3hB1 PHE 2070 HB3 -0.22 0.16 -0.55 -0.04 3.06 2.41 1r3hB1 PHE 2070 HD2 -0.69 -0.05 -0.27 -0.04 7.28 6.23 1r3hB1 PHE 2070 HE2 -0.89 -0.01 -0.19 -0.04 7.38 6.25 1r3hB1 PHE 2070 HZ -1.06 0.03 -0.11 -0.04 7.32 6.13 1r3hB1 THR 2071 H -0.14 0.17 -0.02 -0.55 8.28 7.74 1r3hB1 THR 2071 HA -0.36 0.45 0.94 -0.75 4.39 4.68 1r3hB1 THR 2071 HB -0.11 -0.02 -0.00 -0.04 4.32 4.15 1r3hB1 THR 2071 HG23 -0.09 -0.01 -0.33 -0.04 1.22 0.74 1r3hB1 PRO 2072 HA -0.24 0.00 0.20 -0.51 4.44 3.89 1r3hB1 PRO 2072 HB2 0.03 -0.00 -0.25 -0.04 2.28 2.02 1r3hB1 PRO 2072 HB3 -0.22 0.04 -0.03 -0.04 2.02 1.77 1r3hB1 PRO 2072 HG2 -0.17 0.10 -0.12 -0.04 2.03 1.80 1r3hB1 PRO 2072 HG3 -0.27 0.03 -0.02 -0.04 2.03 1.73 1r3hB1 PRO 2072 HD2 -0.49 0.48 0.23 -0.04 3.68 3.86 1r3hB1 PRO 2072 HD3 -1.71 0.06 -0.17 -0.04 3.65 1.79 1r3hB1 THR 2073 H 0.23 0.25 0.17 -0.55 8.28 8.38 1r3hB1 THR 2073 HA 0.05 0.14 0.88 -0.75 4.39 4.71 1r3hB1 THR 2073 HB 0.11 -0.02 0.13 -0.04 4.32 4.50 1r3hB1 THR 2073 HG23 0.05 -0.16 0.00 -0.04 1.22 1.08 1r3hB1 GLU 2074 H 0.06 0.17 0.14 -0.55 8.60 8.42 1r3hB1 GLU 2074 HA 0.09 0.10 0.33 -0.75 4.29 4.05 1r3hB1 GLU 2074 HB2 0.04 -0.03 0.16 -0.04 2.09 2.22 1r3hB1 GLU 2074 HB3 0.03 0.04 -0.03 -0.04 1.99 1.99 1r3hB1 GLU 2074 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 1r3hB1 GLU 2074 HG3 0.04 -0.00 0.06 -0.04 2.34 2.40 1r3hB1 LYS 2075 H 0.06 -0.10 -0.33 -0.55 8.42 7.49 1r3hB1 LYS 2075 HA 0.04 0.21 0.70 -0.75 4.32 4.52 1r3hB1 LYS 2075 HB2 0.03 -0.08 0.06 -0.04 1.87 1.84 1r3hB1 LYS 2075 HB3 0.02 0.02 -0.07 -0.04 1.79 1.72 1r3hB1 LYS 2075 HG2 0.02 0.02 -0.00 -0.04 1.46 1.45 1r3hB1 LYS 2075 HG3 0.02 0.06 -0.04 -0.04 1.46 1.46 1r3hB1 LYS 2075 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.58 1r3hB1 LYS 2075 HD3 0.01 0.01 -0.02 -0.04 1.68 1.65 1r3hB1 LYS 2075 HE2 0.02 0.00 -0.06 -0.04 2.99 2.91 1r3hB1 LYS 2075 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1r3hB1 ASP 2076 H 0.08 -0.11 -0.06 -0.55 8.40 7.77 1r3hB1 ASP 2076 HA -0.02 0.02 0.40 -0.75 4.63 4.28 1r3hB1 ASP 2076 HB2 0.19 -0.06 0.10 -0.04 2.71 2.90 1r3hB1 ASP 2076 HB3 -0.19 0.01 -0.08 -0.04 2.70 2.41 1r3hB1 GLU 2077 H -0.12 0.10 0.21 -0.55 8.60 8.25 1r3hB1 GLU 2077 HA 0.19 0.21 0.96 -0.75 4.29 4.89 1r3hB1 GLU 2077 HB2 -0.01 -0.08 0.17 -0.04 2.09 2.13 1r3hB1 GLU 2077 HB3 0.05 0.03 0.01 -0.04 1.99 2.04 1r3hB1 GLU 2077 HG2 0.09 0.07 -0.01 -0.04 2.34 2.44 1r3hB1 GLU 2077 HG3 0.04 0.18 -0.11 -0.04 2.34 2.41 1r3hB1 TYR 2078 H 0.52 0.22 0.16 -0.55 8.29 8.64 1r3hB1 TYR 2078 HA 0.09 0.22 0.93 -0.75 4.56 5.04 1r3hB1 TYR 2078 HB2 0.22 -0.02 0.02 -0.04 3.06 3.24 1r3hB1 TYR 2078 HB3 -0.04 0.06 0.12 -0.04 2.98 3.07 1r3hB1 TYR 2078 HD2 0.20 0.12 -0.06 -0.04 7.15 7.37 1r3hB1 TYR 2078 HE2 0.16 -0.01 -0.12 -0.04 6.85 6.84 1r3hB1 ALA 2079 H 0.16 0.47 0.31 -0.55 8.40 8.80 1r3hB1 ALA 2079 HA 0.18 0.00 0.62 -0.75 4.34 4.39 1r3hB1 ALA 2079 HB3 0.08 0.05 -0.14 -0.04 1.41 1.37 1r3hB1 CYS 2080 H 0.08 0.64 0.32 -0.55 8.50 8.99 1r3hB1 CYS 2080 HA -0.00 0.23 1.10 -0.75 4.58 5.16 1r3hB1 CYS 2080 HB2 0.04 -0.02 -0.01 -0.04 2.97 2.94 1r3hB1 CYS 2080 HB3 0.04 -0.08 0.05 -0.04 2.97 2.94 1r3hB1 ARG 2081 H -0.05 1.01 0.36 -0.55 8.46 9.23 1r3hB1 ARG 2081 HA -0.02 0.32 1.14 -0.75 4.34 5.03 1r3hB1 ARG 2081 HB2 -0.02 -0.06 -0.17 -0.04 1.90 1.62 1r3hB1 ARG 2081 HB3 -0.04 -0.07 0.11 -0.04 1.80 1.75 1r3hB1 ARG 2081 HG2 -0.02 0.13 -0.06 -0.04 1.67 1.68 1r3hB1 ARG 2081 HG3 -0.01 -0.02 -0.11 -0.04 1.67 1.48 1r3hB1 ARG 2081 HD2 -0.03 0.01 -0.13 -0.04 3.22 3.03 1r3hB1 ARG 2081 HD3 -0.03 -0.02 -0.10 -0.04 3.22 3.03 1r3hB1 VAL 2082 H -0.03 0.56 0.30 -0.55 8.24 8.52 1r3hB1 VAL 2082 HA -0.10 0.28 1.14 -0.75 4.13 4.70 1r3hB1 VAL 2082 HB -0.04 -0.03 -0.01 -0.04 2.12 2.00 1r3hB1 VAL 2082 HG13 -0.12 -0.01 -0.15 -0.04 0.97 0.65 1r3hB1 VAL 2082 HG23 -0.04 0.01 -0.25 -0.04 0.95 0.63 1r3hB1 ASN 2083 H -0.07 0.50 0.29 -0.55 8.53 8.70 1r3hB1 ASN 2083 HA -0.00 0.07 0.82 -0.75 4.76 4.90 1r3hB1 ASN 2083 HB2 -0.03 0.00 -0.14 -0.04 2.88 2.67 1r3hB1 ASN 2083 HB3 -0.03 -0.01 0.02 -0.04 2.79 2.73 1r3hB1 ASN 2083 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.93 1r3hB1 ASN 2083 HD22 -0.02 -0.02 -0.07 -0.04 7.74 7.59 1r3hB1 HIS 2084 H 0.07 0.21 0.19 -0.55 8.41 8.33 1r3hB1 HIS 2084 HA -0.06 0.31 0.82 -0.75 4.63 4.95 1r3hB1 HIS 2084 HB2 -0.07 -0.02 -0.05 -0.04 3.26 3.08 1r3hB1 HIS 2084 HB3 -0.01 -0.19 0.06 -0.04 3.20 3.02 1r3hB1 HIS 2084 HD2 -0.17 0.07 0.02 -0.04 6.97 6.85 1r3hB1 HIS 2084 HE1 0.22 0.27 -0.18 -0.04 7.75 8.01 1r3hB1 VAL 2085 H -0.45 0.28 0.12 -0.55 8.24 7.64 1r3hB1 VAL 2085 HA -0.06 0.16 0.45 -0.75 4.13 3.93 1r3hB1 VAL 2085 HB -0.07 0.03 0.15 -0.04 2.12 2.19 1r3hB1 VAL 2085 HG13 -0.07 0.00 0.01 -0.04 0.97 0.86 1r3hB1 VAL 2085 HG23 -0.25 0.02 0.04 -0.04 0.95 0.71 1r3hB1 THR 2086 H 0.05 -0.14 -0.70 -0.55 8.28 6.94 1r3hB1 THR 2086 HA 0.04 0.20 0.71 -0.75 4.39 4.58 1r3hB1 THR 2086 HB 0.12 0.04 -0.03 -0.04 4.32 4.41 1r3hB1 THR 2086 HG23 0.16 0.00 -0.23 -0.04 1.22 1.11 1r3hB1 LEU 2087 H 0.09 -0.02 -0.05 -0.55 8.37 7.84 1r3hB1 LEU 2087 HA 0.04 0.08 0.58 -0.75 4.35 4.30 1r3hB1 LEU 2087 HB2 0.03 0.03 0.04 -0.04 1.64 1.70 1r3hB1 LEU 2087 HB3 0.03 0.10 0.13 -0.04 1.64 1.86 1r3hB1 LEU 2087 HG 0.10 -0.16 0.11 -0.04 1.64 1.65 1r3hB1 LEU 2087 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1r3hB1 LEU 2087 HD23 0.05 0.01 -0.06 -0.04 0.89 0.86 1r3hB1 SER 2088 H 0.02 0.13 0.17 -0.55 8.46 8.23 1r3hB1 SER 2088 HA 0.01 0.14 0.46 -0.75 4.49 4.34 1r3hB1 SER 2088 HB2 0.01 -0.01 0.01 -0.04 3.95 3.93 1r3hB1 SER 2088 HB3 0.01 -0.00 0.13 -0.04 3.93 4.02 1r3hB1 GLN 2089 H 0.01 0.10 -0.32 -0.55 8.47 7.72 1r3hB1 GLN 2089 HA 0.00 0.10 0.36 -0.75 4.36 4.07 1r3hB1 GLN 2089 HB2 0.00 0.01 0.12 -0.04 2.15 2.24 1r3hB1 GLN 2089 HB3 0.00 0.15 -0.27 -0.04 2.02 1.86 1r3hB1 GLN 2089 HG2 0.01 -0.15 -0.18 -0.04 2.40 2.04 1r3hB1 GLN 2089 HG3 0.01 0.23 -0.38 -0.04 2.39 2.20 1r3hB1 GLN 2089 HE21 0.00 -0.06 -0.03 -0.04 6.97 6.85 1r3hB1 GLN 2089 HE22 0.00 0.10 -0.04 -0.04 7.69 7.72 1r3hB1 PRO 2090 HA -0.01 0.17 0.56 -0.51 4.44 4.65 1r3hB1 PRO 2090 HB2 -0.01 -0.02 -0.00 -0.04 2.28 2.21 1r3hB1 PRO 2090 HB3 -0.02 0.05 -0.02 -0.04 2.02 1.99 1r3hB1 PRO 2090 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 1r3hB1 PRO 2090 HG3 -0.01 0.04 0.03 -0.04 2.03 2.04 1r3hB1 PRO 2090 HD2 -0.00 0.10 0.17 -0.04 3.68 3.90 1r3hB1 PRO 2090 HD3 -0.00 0.14 0.15 -0.04 3.65 3.90 1r3hB1 LYS 2091 H -0.00 0.37 0.39 -0.55 8.42 8.62 1r3hB1 LYS 2091 HA 0.01 0.18 0.93 -0.75 4.32 4.68 1r3hB1 LYS 2091 HB2 0.01 -0.07 0.07 -0.04 1.87 1.83 1r3hB1 LYS 2091 HB3 0.01 -0.01 0.10 -0.04 1.79 1.85 1r3hB1 LYS 2091 HG2 0.01 0.12 0.06 -0.04 1.46 1.60 1r3hB1 LYS 2091 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 1r3hB1 LYS 2091 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 1r3hB1 LYS 2091 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 1r3hB1 LYS 2091 HE2 0.02 -0.02 0.02 -0.04 2.99 2.96 1r3hB1 LYS 2091 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 1r3hB1 ILE 2092 H 0.02 0.21 0.14 -0.55 8.25 8.07 1r3hB1 ILE 2092 HA 0.02 0.35 1.10 -0.75 4.18 4.89 1r3hB1 ILE 2092 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 1r3hB1 ILE 2092 HG12 0.00 0.02 -0.17 -0.04 1.49 1.31 1r3hB1 ILE 2092 HG13 0.01 -0.01 -0.53 -0.04 1.21 0.63 1r3hB1 ILE 2092 HG23 0.03 -0.01 -0.26 -0.04 0.93 0.64 1r3hB1 ILE 2092 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.75 1r3hB1 VAL 2093 H 0.04 0.44 0.22 -0.55 8.24 8.39 1r3hB1 VAL 2093 HA 0.05 0.20 1.02 -0.75 4.13 4.64 1r3hB1 VAL 2093 HB 0.08 -0.09 0.03 -0.04 2.12 2.10 1r3hB1 VAL 2093 HG13 0.09 0.03 -0.09 -0.04 0.97 0.96 1r3hB1 VAL 2093 HG23 0.05 0.02 -0.12 -0.04 0.95 0.86 1r3hB1 LYS 2094 H 0.07 0.19 0.14 -0.55 8.42 8.27 1r3hB1 LYS 2094 HA 0.14 0.09 0.86 -0.75 4.32 4.66 1r3hB1 LYS 2094 HB2 0.06 -0.03 0.12 -0.04 1.87 1.98 1r3hB1 LYS 2094 HB3 0.09 0.12 0.04 -0.04 1.79 2.00 1r3hB1 LYS 2094 HG2 0.07 0.02 -0.06 -0.04 1.46 1.45 1r3hB1 LYS 2094 HG3 0.05 -0.03 -0.11 -0.04 1.46 1.33 1r3hB1 LYS 2094 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 1r3hB1 LYS 2094 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 1r3hB1 LYS 2094 HE2 0.04 0.04 -0.00 -0.04 2.99 3.03 1r3hB1 LYS 2094 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1r3hB1 TRP 2095 H 0.35 0.27 0.12 -0.55 7.97 8.17 1r3hB1 TRP 2095 HA 0.08 0.06 0.38 -0.75 4.62 4.39 1r3hB1 TRP 2095 HB2 0.07 -0.04 -0.11 -0.04 3.23 3.11 1r3hB1 TRP 2095 HB3 0.14 -0.03 -0.04 -0.04 3.23 3.26 1r3hB1 TRP 2095 HD1 0.09 0.14 -0.23 -0.04 7.22 7.17 1r3hB1 TRP 2095 HE1 0.12 0.02 -0.03 -0.04 10.20 10.26 1r3hB1 TRP 2095 HE3 0.28 -0.09 -0.09 -0.04 7.59 7.65 1r3hB1 TRP 2095 HZ2 0.14 0.04 0.01 -0.04 7.44 7.60 1r3hB1 TRP 2095 HZ3 0.25 0.05 -0.08 -0.04 7.13 7.30 1r3hB1 TRP 2095 HH2 0.11 -0.03 -0.06 -0.04 7.19 7.17 1r3hB1 ASP 2096 H -0.20 0.22 0.21 -0.55 8.40 8.09 1r3hB1 ASP 2096 HA -0.45 0.18 0.90 -0.75 4.63 4.51 1r3hB1 ASP 2096 HB2 -0.12 0.11 0.06 -0.04 2.71 2.72 1r3hB1 ASP 2096 HB3 -0.17 -0.07 0.03 -0.04 2.70 2.44 1r3hB1 ARG 2097 H -0.72 0.23 0.10 -0.55 8.46 7.51 1r3hB1 ARG 2097 HA -1.09 0.11 0.45 -0.75 4.34 3.06 1r3hB1 ARG 2097 HB2 -0.28 0.02 0.03 -0.04 1.90 1.62 1r3hB1 ARG 2097 HB3 -0.17 0.02 0.11 -0.04 1.80 1.72 1r3hB1 ARG 2097 HG2 -1.15 -0.02 -0.04 -0.04 1.67 0.42 1r3hB1 ARG 2097 HG3 -0.67 0.01 0.04 -0.04 1.67 1.01 1r3hB1 ARG 2097 HD2 0.09 0.11 -0.04 -0.04 3.22 3.33 1r3hB1 ARG 2097 HD3 -0.08 0.03 0.01 -0.04 3.22 3.13 1r3hB1 ASP 2098 H -0.28 -0.02 -0.51 -0.55 8.40 7.04 1r3hB1 ASP 2098 HA -0.04 0.19 0.70 -0.75 4.63 4.74 1r3hB1 ASP 2098 HB2 -0.07 0.01 0.13 -0.04 2.71 2.75 1r3hB1 ASP 2098 HB3 -0.04 0.04 0.10 -0.04 2.70 2.76 1r3hB1 MET 2099 H -0.06 0.57 -0.37 -0.55 8.47 8.07 1r3hB1 MET 2099 HA 0.03 0.11 0.22 -0.75 4.52 4.13 1r3hB1 MET 2099 HB2 -0.04 -0.08 -0.05 -0.04 2.15 1.94 1r3hB1 MET 2099 HB3 0.03 0.03 0.10 -0.04 2.03 2.15 1r3hB1 MET 2099 HG2 -0.00 0.00 0.18 -0.04 2.63 2.77 1r3hB1 MET 2099 HG3 -0.03 0.30 -0.14 -0.04 2.56 2.65 1r3hB1 MET 2099 HE3 -0.02 -0.02 -0.01 -0.04 2.10 2.01