============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 10 1.040 -1.189 -10.608 4.709 -99.200 -91.000 TRP6 10 1.020 1.144 -10.381 4.576 -99.200 -91.000 HIS 11 0.900 -3.310 -11.248 -2.286 -99.200 -91.000 TRP 14 1.040 -1.670 -5.247 0.679 -99.200 -91.000 TRP6 14 1.020 0.117 -3.784 0.259 -99.200 -91.000 HIS 15 0.900 -9.388 -4.542 -4.212 -99.200 -91.000 TYR 25 0.840 -5.984 11.323 -1.984 -99.200 -91.000 PHE 26 1.000 -9.352 9.871 -4.597 -99.200 -91.000 PHE 35 1.000 0.797 10.099 5.075 -99.200 -91.000 HIS 42 0.900 1.800 -0.101 3.679 -99.200 -91.000 PHE 57 1.000 1.588 -9.194 -0.793 -99.200 -91.000 TYR 61 0.840 3.227 -5.906 -3.675 -99.200 -91.000 TRP 71 1.040 9.087 8.713 -3.273 -99.200 -91.000 TRP6 71 1.020 10.214 10.616 -4.059 -99.200 -91.000 TYR 75 0.840 2.413 14.801 2.288 -99.200 -91.000 TRP 88 1.040 -2.477 8.236 -2.131 -99.200 -91.000 TRP6 88 1.020 -3.897 6.375 -2.303 -99.200 -91.000 TYR 91 0.840 1.840 3.696 -0.355 -99.200 -91.000 TYR 92 0.840 -3.959 3.155 -9.300 -99.200 -91.000 HIS 93 0.900 3.248 -0.919 -11.057 -99.200 -91.000 PHE 95 1.000 -2.436 -0.676 -1.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2npuA9 MET 2014 H -0.02 0.25 0.06 -0.55 8.47 8.21 2npuA9 MET 2014 HA -0.03 -0.17 0.25 -0.75 4.52 3.82 2npuA9 MET 2014 HB2 -0.02 0.04 0.08 -0.04 2.15 2.21 2npuA9 MET 2014 HB3 -0.02 0.02 -0.05 -0.04 2.03 1.93 2npuA9 MET 2014 HG2 -0.02 0.03 0.01 -0.04 2.63 2.60 2npuA9 MET 2014 HG3 -0.03 -0.09 0.06 -0.04 2.56 2.46 2npuA9 MET 2014 HE3 -0.06 -0.01 0.03 -0.04 2.10 2.01 2npuA9 GLU 2015 H -0.02 0.01 0.12 -0.55 8.60 8.17 2npuA9 GLU 2015 HA -0.01 0.31 0.86 -0.75 4.29 4.70 2npuA9 GLU 2015 HB2 -0.01 -0.14 0.04 -0.04 2.09 1.95 2npuA9 GLU 2015 HB3 -0.00 0.06 -0.01 -0.04 1.99 2.00 2npuA9 GLU 2015 HG2 -0.00 0.10 0.02 -0.04 2.34 2.41 2npuA9 GLU 2015 HG3 -0.01 -0.03 -0.08 -0.04 2.34 2.19 2npuA9 LEU 2016 H -0.01 -0.06 -0.01 -0.55 8.37 7.74 2npuA9 LEU 2016 HA -0.01 0.02 0.26 -0.75 4.35 3.87 2npuA9 LEU 2016 HB2 -0.00 0.07 -0.58 -0.04 1.64 1.08 2npuA9 LEU 2016 HB3 -0.00 0.06 0.27 -0.04 1.64 1.92 2npuA9 LEU 2016 HG -0.01 -0.05 0.01 -0.04 1.64 1.56 2npuA9 LEU 2016 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.80 2npuA9 LEU 2016 HD23 -0.00 0.01 0.04 -0.04 0.89 0.90 2npuA9 ILE 2017 H -0.00 -0.19 -0.27 -0.55 8.25 7.24 2npuA9 ILE 2017 HA 0.01 0.22 0.65 -0.75 4.18 4.30 2npuA9 ILE 2017 HB 0.01 -0.15 -0.08 -0.04 1.89 1.62 2npuA9 ILE 2017 HG12 0.00 0.20 0.04 -0.04 1.49 1.69 2npuA9 ILE 2017 HG13 0.00 0.11 -0.56 -0.04 1.21 0.72 2npuA9 ILE 2017 HG23 0.01 0.04 -0.09 -0.04 0.93 0.85 2npuA9 ILE 2017 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 2npuA9 ARG 2018 H 0.01 0.16 -0.10 -0.55 8.46 7.98 2npuA9 ARG 2018 HA 0.04 0.09 0.59 -0.75 4.34 4.30 2npuA9 ARG 2018 HB2 0.03 -0.03 -0.25 -0.04 1.90 1.60 2npuA9 ARG 2018 HB3 0.04 0.03 0.09 -0.04 1.80 1.92 2npuA9 ARG 2018 HG2 0.08 -0.01 0.18 -0.04 1.67 1.87 2npuA9 ARG 2018 HG3 0.04 0.04 0.01 -0.04 1.67 1.72 2npuA9 ARG 2018 HD2 0.17 -0.01 -0.07 -0.04 3.22 3.27 2npuA9 ARG 2018 HD3 0.13 0.10 0.03 -0.04 3.22 3.43 2npuA9 VAL 2019 H -0.01 0.03 0.03 -0.55 8.24 7.75 2npuA9 VAL 2019 HA -0.01 0.06 0.36 -0.75 4.13 3.79 2npuA9 VAL 2019 HB -0.03 -0.02 0.11 -0.04 2.12 2.14 2npuA9 VAL 2019 HG13 -0.07 -0.01 0.05 -0.04 0.97 0.90 2npuA9 VAL 2019 HG23 -0.04 -0.05 -0.33 -0.04 0.95 0.49 2npuA9 PRO 2020 HA 0.02 0.18 0.55 -0.51 4.44 4.68 2npuA9 PRO 2020 HB2 0.02 0.02 0.00 -0.04 2.28 2.28 2npuA9 PRO 2020 HB3 0.02 0.07 0.12 -0.04 2.02 2.18 2npuA9 PRO 2020 HG2 0.01 0.03 0.09 -0.04 2.03 2.11 2npuA9 PRO 2020 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2npuA9 PRO 2020 HD2 -0.00 0.04 0.22 -0.04 3.68 3.89 2npuA9 PRO 2020 HD3 0.00 0.10 0.17 -0.04 3.65 3.88 2npuA9 ILE 2021 H 0.00 0.12 -0.12 -0.55 8.25 7.70 2npuA9 ILE 2021 HA 0.03 0.19 0.93 -0.75 4.18 4.58 2npuA9 ILE 2021 HB 0.02 0.04 0.04 -0.04 1.89 1.95 2npuA9 ILE 2021 HG12 0.01 0.03 0.06 -0.04 1.49 1.54 2npuA9 ILE 2021 HG13 -0.00 -0.09 0.19 -0.04 1.21 1.27 2npuA9 ILE 2021 HG23 0.02 0.03 -0.12 -0.04 0.93 0.83 2npuA9 ILE 2021 HD13 0.00 0.01 0.02 -0.04 0.88 0.88 2npuA9 LEU 2022 H 0.04 0.23 0.01 -0.55 8.37 8.10 2npuA9 LEU 2022 HA 0.00 0.21 0.52 -0.75 4.35 4.33 2npuA9 LEU 2022 HB2 -0.26 -0.13 0.19 -0.04 1.64 1.41 2npuA9 LEU 2022 HB3 -0.13 0.13 -0.21 -0.04 1.64 1.39 2npuA9 LEU 2022 HG -0.57 -0.34 -0.04 -0.04 1.64 0.65 2npuA9 LEU 2022 HD13 -0.39 0.10 -0.04 -0.04 0.93 0.55 2npuA9 LEU 2022 HD23 -0.00 -0.05 -0.44 -0.04 0.89 0.35 2npuA9 TRP 2023 H -0.03 0.21 0.16 -0.55 7.97 7.76 2npuA9 TRP 2023 HA 0.03 0.16 0.49 -0.75 4.62 4.56 2npuA9 TRP 2023 HB2 -0.33 -0.03 0.19 -0.04 3.23 3.02 2npuA9 TRP 2023 HB3 0.02 0.05 0.00 -0.04 3.23 3.26 2npuA9 TRP 2023 HD1 -0.05 -0.08 -0.08 -0.04 7.22 6.97 2npuA9 TRP 2023 HE1 -0.03 0.12 -0.02 -0.04 10.20 10.24 2npuA9 TRP 2023 HE3 -0.87 -0.05 -0.01 -0.04 7.59 6.62 2npuA9 TRP 2023 HZ2 0.02 0.52 0.09 -0.04 7.44 8.03 2npuA9 TRP 2023 HZ3 0.20 -0.08 -0.00 -0.04 7.13 7.21 2npuA9 TRP 2023 HH2 0.09 0.06 0.06 -0.04 7.19 7.35 2npuA9 HIS 2024 H -0.18 0.16 -0.01 -0.55 8.41 7.83 2npuA9 HIS 2024 HA 0.23 0.05 0.31 -0.75 4.63 4.47 2npuA9 HIS 2024 HB2 0.07 0.08 -0.08 -0.04 3.26 3.30 2npuA9 HIS 2024 HB3 0.08 0.14 0.02 -0.04 3.20 3.40 2npuA9 HIS 2024 HD2 0.04 0.11 0.00 -0.04 6.97 7.07 2npuA9 HIS 2024 HE1 0.07 -0.03 0.05 -0.04 7.75 7.80 2npuA9 GLU 2025 H 0.19 0.06 -1.12 -0.55 8.60 7.18 2npuA9 GLU 2025 HA 0.18 0.12 0.52 -0.75 4.29 4.35 2npuA9 GLU 2025 HB2 0.09 -0.08 0.16 -0.04 2.09 2.21 2npuA9 GLU 2025 HB3 0.11 0.25 0.16 -0.04 1.99 2.48 2npuA9 GLU 2025 HG2 0.11 -0.09 0.08 -0.04 2.34 2.40 2npuA9 GLU 2025 HG3 0.07 0.14 0.12 -0.04 2.34 2.63 2npuA9 MET 2026 H 0.20 0.46 0.14 -0.55 8.47 8.72 2npuA9 MET 2026 HA 0.03 0.04 0.47 -0.75 4.52 4.31 2npuA9 MET 2026 HB2 -0.17 -0.01 0.12 -0.04 2.15 2.05 2npuA9 MET 2026 HB3 -0.02 0.02 0.20 -0.04 2.03 2.19 2npuA9 MET 2026 HG2 -0.33 -0.04 0.05 -0.04 2.63 2.27 2npuA9 MET 2026 HG3 0.09 0.06 0.05 -0.04 2.56 2.72 2npuA9 MET 2026 HE3 -1.10 0.05 -0.15 -0.04 2.10 0.85 2npuA9 TRP 2027 H 0.48 0.38 -0.29 -0.55 7.97 7.99 2npuA9 TRP 2027 HA 0.13 0.04 0.46 -0.75 4.62 4.50 2npuA9 TRP 2027 HB2 0.06 0.12 0.09 -0.04 3.23 3.46 2npuA9 TRP 2027 HB3 -0.50 -0.01 -0.01 -0.04 3.23 2.67 2npuA9 TRP 2027 HD1 0.07 0.19 -0.34 -0.04 7.22 7.10 2npuA9 TRP 2027 HE1 0.02 -0.00 -0.11 -0.04 10.20 10.07 2npuA9 TRP 2027 HE3 -4.21 -0.02 -0.05 -0.04 7.59 3.27 2npuA9 TRP 2027 HZ2 0.16 0.03 -0.09 -0.04 7.44 7.50 2npuA9 TRP 2027 HZ3 -0.30 -0.03 -0.05 -0.04 7.13 6.70 2npuA9 TRP 2027 HH2 -0.11 -0.02 -0.07 -0.04 7.19 6.95 2npuA9 HIS 2028 H 0.50 0.55 -0.06 -0.55 8.41 8.86 2npuA9 HIS 2028 HA 0.30 0.03 0.37 -0.75 4.63 4.57 2npuA9 HIS 2028 HB2 0.21 0.25 0.26 -0.04 3.26 3.94 2npuA9 HIS 2028 HB3 0.15 0.00 0.03 -0.04 3.20 3.33 2npuA9 HIS 2028 HD2 0.22 0.02 -0.01 -0.04 6.97 7.17 2npuA9 HIS 2028 HE1 0.09 -0.01 -0.01 -0.04 7.75 7.77 2npuA9 GLU 2029 H 0.22 0.73 -0.10 -0.55 8.60 8.90 2npuA9 GLU 2029 HA 0.09 0.04 0.44 -0.75 4.29 4.10 2npuA9 GLU 2029 HB2 0.06 0.01 0.11 -0.04 2.09 2.22 2npuA9 GLU 2029 HB3 0.05 -0.05 0.05 -0.04 1.99 1.99 2npuA9 GLU 2029 HG2 0.16 -0.07 0.14 -0.04 2.34 2.52 2npuA9 GLU 2029 HG3 0.09 -0.01 -0.00 -0.04 2.34 2.38 2npuA9 GLY 2030 H 0.08 0.59 -0.26 -0.55 8.43 8.29 2npuA9 GLY 2030 HA2 -0.08 -0.01 0.39 -0.51 4.01 3.80 2npuA9 GLY 2030 HA3 -0.07 0.13 0.38 -0.51 4.01 3.94 2npuA9 LEU 2031 H 0.13 0.78 0.02 -0.55 8.37 8.76 2npuA9 LEU 2031 HA -0.28 -0.07 0.37 -0.75 4.35 3.62 2npuA9 LEU 2031 HB2 -0.43 0.19 0.13 -0.04 1.64 1.49 2npuA9 LEU 2031 HB3 -0.13 0.06 -0.05 -0.04 1.64 1.47 2npuA9 LEU 2031 HG -0.05 -0.04 0.00 -0.04 1.64 1.51 2npuA9 LEU 2031 HD13 -1.43 -0.02 -0.03 -0.04 0.93 -0.60 2npuA9 LEU 2031 HD23 -0.81 0.00 -0.10 -0.04 0.89 -0.06 2npuA9 GLU 2032 H 0.03 0.43 -0.56 -0.55 8.60 7.95 2npuA9 GLU 2032 HA 0.00 -0.03 0.37 -0.75 4.29 3.88 2npuA9 GLU 2032 HB2 0.04 0.08 0.39 -0.04 2.09 2.57 2npuA9 GLU 2032 HB3 0.03 -0.08 0.02 -0.04 1.99 1.91 2npuA9 GLU 2032 HG2 -0.04 -0.10 0.06 -0.04 2.34 2.22 2npuA9 GLU 2032 HG3 0.01 0.05 -0.06 -0.04 2.34 2.30 2npuA9 GLU 2033 H 0.00 0.75 -0.01 -0.55 8.60 8.81 2npuA9 GLU 2033 HA 0.02 0.03 0.49 -0.75 4.29 4.08 2npuA9 GLU 2033 HB2 -0.00 0.12 0.15 -0.04 2.09 2.32 2npuA9 GLU 2033 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 2npuA9 GLU 2033 HG2 0.00 -0.04 -0.06 -0.04 2.34 2.20 2npuA9 GLU 2033 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 2npuA9 ALA 2034 H -0.03 0.79 0.06 -0.55 8.40 8.67 2npuA9 ALA 2034 HA 0.02 -0.06 0.28 -0.75 4.34 3.82 2npuA9 ALA 2034 HB3 -0.11 -0.00 0.09 -0.04 1.41 1.35 2npuA9 SER 2035 H 0.11 0.98 -0.21 -0.55 8.46 8.80 2npuA9 SER 2035 HA -0.17 -0.05 0.43 -0.75 4.49 3.94 2npuA9 SER 2035 HB2 -0.03 -0.08 0.08 -0.04 3.95 3.88 2npuA9 SER 2035 HB3 0.08 0.25 0.19 -0.04 3.93 4.41 2npuA9 ARG 2036 H 0.09 0.76 0.01 -0.55 8.46 8.77 2npuA9 ARG 2036 HA 0.14 -0.01 0.36 -0.75 4.34 4.07 2npuA9 ARG 2036 HB2 0.05 0.29 0.25 -0.04 1.90 2.45 2npuA9 ARG 2036 HB3 0.05 -0.01 0.13 -0.04 1.80 1.92 2npuA9 ARG 2036 HG2 0.04 -0.04 0.08 -0.04 1.67 1.71 2npuA9 ARG 2036 HG3 0.02 -0.01 0.03 -0.04 1.67 1.67 2npuA9 ARG 2036 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 2npuA9 ARG 2036 HD3 0.03 0.01 -0.15 -0.04 3.22 3.07 2npuA9 LEU 2037 H 0.07 0.97 -0.13 -0.55 8.37 8.73 2npuA9 LEU 2037 HA 0.04 0.03 0.49 -0.75 4.35 4.15 2npuA9 LEU 2037 HB2 0.03 -0.08 0.04 -0.04 1.64 1.59 2npuA9 LEU 2037 HB3 0.03 0.02 0.05 -0.04 1.64 1.70 2npuA9 LEU 2037 HG 0.06 0.22 0.19 -0.04 1.64 2.06 2npuA9 LEU 2037 HD13 0.08 -0.08 -0.16 -0.04 0.93 0.73 2npuA9 LEU 2037 HD23 0.02 -0.05 -0.31 -0.04 0.89 0.50 2npuA9 TYR 2038 H 0.13 0.81 -0.10 -0.55 8.29 8.57 2npuA9 TYR 2038 HA -0.10 -0.18 0.11 -0.75 4.56 3.64 2npuA9 TYR 2038 HB2 -0.07 -0.04 0.09 -0.04 3.06 3.00 2npuA9 TYR 2038 HB3 -0.38 0.12 0.39 -0.04 2.98 3.06 2npuA9 TYR 2038 HD2 -1.34 -0.01 -0.05 -0.04 7.15 5.71 2npuA9 TYR 2038 HE2 -0.86 -0.02 -0.06 -0.04 6.85 5.87 2npuA9 PHE 2039 H 0.10 0.93 -0.02 -0.55 8.34 8.79 2npuA9 PHE 2039 HA -0.32 -0.02 0.43 -0.75 4.62 3.96 2npuA9 PHE 2039 HB2 -0.03 0.14 0.07 -0.04 3.15 3.29 2npuA9 PHE 2039 HB3 -0.07 -0.03 -0.01 -0.04 3.06 2.92 2npuA9 PHE 2039 HD2 -0.06 0.06 -0.09 -0.04 7.28 7.14 2npuA9 PHE 2039 HE2 -0.21 -0.03 -0.03 -0.04 7.38 7.08 2npuA9 PHE 2039 HZ -0.38 -0.02 -0.03 -0.04 7.32 6.85 2npuA9 GLY 2040 H 0.07 0.33 -0.44 -0.55 8.43 7.85 2npuA9 GLY 2040 HA2 0.02 -0.03 0.39 -0.51 4.01 3.88 2npuA9 GLY 2040 HA3 0.02 0.01 0.39 -0.51 4.01 3.91 2npuA9 GLU 2041 H -0.04 0.33 -0.08 -0.55 8.60 8.27 2npuA9 GLU 2041 HA -0.05 0.24 0.79 -0.75 4.29 4.52 2npuA9 GLU 2041 HB2 -0.02 -0.02 0.17 -0.04 2.09 2.18 2npuA9 GLU 2041 HB3 -0.02 0.06 -0.04 -0.04 1.99 1.95 2npuA9 GLU 2041 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.29 2npuA9 GLU 2041 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.31 2npuA9 ARG 2042 H -0.19 0.35 -0.13 -0.55 8.46 7.94 2npuA9 ARG 2042 HA -0.44 0.24 0.42 -0.75 4.34 3.80 2npuA9 ARG 2042 HB2 -0.09 0.07 -0.12 -0.04 1.90 1.72 2npuA9 ARG 2042 HB3 -0.13 -0.11 0.24 -0.04 1.80 1.76 2npuA9 ARG 2042 HG2 -0.16 0.08 0.00 -0.04 1.67 1.55 2npuA9 ARG 2042 HG3 -0.11 -0.03 0.00 -0.04 1.67 1.50 2npuA9 ARG 2042 HD2 -0.29 -0.10 0.05 -0.04 3.22 2.84 2npuA9 ARG 2042 HD3 -0.60 0.12 0.06 -0.04 3.22 2.76 2npuA9 ASN 2043 H -0.08 0.23 -0.53 -0.55 8.53 7.60 2npuA9 ASN 2043 HA 0.03 0.21 0.79 -0.75 4.76 5.03 2npuA9 ASN 2043 HB2 0.01 0.09 0.04 -0.04 2.88 2.98 2npuA9 ASN 2043 HB3 0.04 -0.19 0.16 -0.04 2.79 2.76 2npuA9 ASN 2043 HD21 0.02 -0.07 0.03 -0.04 7.03 6.97 2npuA9 ASN 2043 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 2npuA9 VAL 2044 H 0.08 0.49 -0.26 -0.55 8.24 8.00 2npuA9 VAL 2044 HA 0.20 0.04 0.30 -0.75 4.13 3.91 2npuA9 VAL 2044 HB 0.28 0.07 0.05 -0.04 2.12 2.48 2npuA9 VAL 2044 HG13 -0.06 -0.01 -0.04 -0.04 0.97 0.81 2npuA9 VAL 2044 HG23 0.22 0.01 -0.02 -0.04 0.95 1.13 2npuA9 LYS 2045 H 0.18 0.10 -0.63 -0.55 8.42 7.51 2npuA9 LYS 2045 HA 0.37 0.05 0.31 -0.75 4.32 4.30 2npuA9 LYS 2045 HB2 0.10 0.04 -0.01 -0.04 1.87 1.97 2npuA9 LYS 2045 HB3 0.13 0.04 0.05 -0.04 1.79 1.97 2npuA9 LYS 2045 HG2 0.06 0.07 0.00 -0.04 1.46 1.56 2npuA9 LYS 2045 HG3 0.09 -0.10 -0.04 -0.04 1.46 1.37 2npuA9 LYS 2045 HD2 0.05 -0.01 -0.05 -0.04 1.69 1.64 2npuA9 LYS 2045 HD3 0.07 0.01 -0.41 -0.04 1.68 1.30 2npuA9 LYS 2045 HE2 0.04 0.02 -0.02 -0.04 2.99 2.98 2npuA9 LYS 2045 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 2npuA9 GLY 2046 H 0.09 0.50 -0.18 -0.55 8.43 8.29 2npuA9 GLY 2046 HA2 0.04 0.05 0.32 -0.51 4.01 3.91 2npuA9 GLY 2046 HA3 0.04 0.09 0.25 -0.51 4.01 3.88 2npuA9 MET 2047 H 0.04 0.22 -0.15 -0.55 8.47 8.04 2npuA9 MET 2047 HA -0.11 -0.00 0.40 -0.75 4.52 4.05 2npuA9 MET 2047 HB2 0.04 0.04 0.11 -0.04 2.15 2.30 2npuA9 MET 2047 HB3 -0.16 0.19 0.19 -0.04 2.03 2.21 2npuA9 MET 2047 HG2 -0.52 -0.08 -0.06 -0.04 2.63 1.92 2npuA9 MET 2047 HG3 -0.67 0.02 -0.06 -0.04 2.56 1.80 2npuA9 MET 2047 HE3 -1.03 0.01 -0.01 -0.04 2.10 1.02 2npuA9 PHE 2048 H -0.03 0.60 -0.07 -0.55 8.34 8.28 2npuA9 PHE 2048 HA -0.07 -0.04 0.38 -0.75 4.62 4.13 2npuA9 PHE 2048 HB2 0.02 0.22 0.17 -0.04 3.15 3.53 2npuA9 PHE 2048 HB3 0.02 -0.00 -0.02 -0.04 3.06 3.01 2npuA9 PHE 2048 HD2 0.06 -0.02 -0.15 -0.04 7.28 7.13 2npuA9 PHE 2048 HE2 0.16 -0.06 -0.06 -0.04 7.38 7.37 2npuA9 PHE 2048 HZ 0.02 -0.00 0.01 -0.04 7.32 7.31 2npuA9 GLU 2049 H 0.11 0.57 -0.25 -0.55 8.60 8.49 2npuA9 GLU 2049 HA 0.03 0.02 0.53 -0.75 4.29 4.12 2npuA9 GLU 2049 HB2 0.02 0.09 0.07 -0.04 2.09 2.22 2npuA9 GLU 2049 HB3 0.01 -0.05 0.11 -0.04 1.99 2.01 2npuA9 GLU 2049 HG2 0.10 0.09 0.08 -0.04 2.34 2.57 2npuA9 GLU 2049 HG3 0.05 -0.07 -0.07 -0.04 2.34 2.21 2npuA9 VAL 2050 H -0.07 0.36 -0.35 -0.55 8.24 7.64 2npuA9 VAL 2050 HA -0.10 0.08 0.68 -0.75 4.13 4.03 2npuA9 VAL 2050 HB -0.15 0.03 0.29 -0.04 2.12 2.26 2npuA9 VAL 2050 HG13 -0.18 0.01 -0.07 -0.04 0.97 0.69 2npuA9 VAL 2050 HG23 -0.05 -0.05 -0.14 -0.04 0.95 0.68 2npuA9 LEU 2051 H -0.23 0.77 0.17 -0.55 8.37 8.52 2npuA9 LEU 2051 HA -0.62 0.02 0.56 -0.75 4.35 3.55 2npuA9 LEU 2051 HB2 -0.21 0.05 0.00 -0.04 1.64 1.44 2npuA9 LEU 2051 HB3 -1.02 -0.05 0.03 -0.04 1.64 0.56 2npuA9 LEU 2051 HG -0.42 0.15 -0.16 -0.04 1.64 1.17 2npuA9 LEU 2051 HD13 -1.04 -0.02 -0.08 -0.04 0.93 -0.25 2npuA9 LEU 2051 HD23 -0.48 0.02 -0.08 -0.04 0.89 0.31 2npuA9 GLU 2052 H -0.06 0.66 0.02 -0.55 8.60 8.67 2npuA9 GLU 2052 HA 0.04 -0.05 0.32 -0.75 4.29 3.85 2npuA9 GLU 2052 HB2 0.01 0.18 0.29 -0.04 2.09 2.53 2npuA9 GLU 2052 HB3 -0.00 -0.04 -0.03 -0.04 1.99 1.87 2npuA9 GLU 2052 HG2 0.09 -0.10 0.09 -0.04 2.34 2.38 2npuA9 GLU 2052 HG3 0.07 -0.02 -0.03 -0.04 2.34 2.32 2npuA9 PRO 2053 HA -0.07 0.05 0.53 -0.51 4.44 4.44 2npuA9 PRO 2053 HB2 -0.10 0.01 -0.02 -0.04 2.28 2.13 2npuA9 PRO 2053 HB3 -0.06 -0.00 0.06 -0.04 2.02 1.98 2npuA9 PRO 2053 HG2 -0.11 0.06 0.13 -0.04 2.03 2.07 2npuA9 PRO 2053 HG3 -0.06 0.13 0.15 -0.04 2.03 2.21 2npuA9 PRO 2053 HD2 -0.14 -0.11 -1.44 -0.04 3.68 1.95 2npuA9 PRO 2053 HD3 -0.05 0.10 -0.15 -0.04 3.65 3.51 2npuA9 LEU 2054 H -0.24 0.51 -0.04 -0.55 8.37 8.05 2npuA9 LEU 2054 HA -0.30 -0.01 0.37 -0.75 4.35 3.65 2npuA9 LEU 2054 HB2 -0.49 0.12 0.33 -0.04 1.64 1.56 2npuA9 LEU 2054 HB3 -0.69 -0.09 -0.02 -0.04 1.64 0.81 2npuA9 LEU 2054 HG -0.34 -0.05 0.04 -0.04 1.64 1.25 2npuA9 LEU 2054 HD13 -0.19 -0.03 0.06 -0.04 0.93 0.73 2npuA9 LEU 2054 HD23 -0.24 -0.02 0.04 -0.04 0.89 0.63 2npuA9 HIS 2055 H -0.40 1.04 -0.03 -0.55 8.41 8.48 2npuA9 HIS 2055 HA -0.32 -0.02 0.37 -0.75 4.63 3.91 2npuA9 HIS 2055 HB2 -0.12 0.16 -0.03 -0.04 3.26 3.23 2npuA9 HIS 2055 HB3 -0.07 -0.04 -0.07 -0.04 3.20 2.98 2npuA9 HIS 2055 HD2 -0.07 0.00 -0.17 -0.04 6.97 6.70 2npuA9 HIS 2055 HE1 -0.22 -0.03 -0.05 -0.04 7.75 7.40 2npuA9 ALA 2056 H -0.03 0.56 -0.16 -0.55 8.40 8.22 2npuA9 ALA 2056 HA -0.00 -0.06 0.40 -0.75 4.34 3.93 2npuA9 ALA 2056 HB3 -0.02 0.00 0.21 -0.04 1.41 1.55 2npuA9 MET 2057 H -0.12 1.25 -0.02 -0.55 8.47 9.04 2npuA9 MET 2057 HA -0.05 -0.06 0.32 -0.75 4.52 3.97 2npuA9 MET 2057 HB2 -0.09 -0.10 0.06 -0.04 2.15 1.97 2npuA9 MET 2057 HB3 -0.17 0.22 0.12 -0.04 2.03 2.15 2npuA9 MET 2057 HG2 -0.39 0.13 -0.12 -0.04 2.63 2.21 2npuA9 MET 2057 HG3 -0.17 0.00 -0.32 -0.04 2.56 2.03 2npuA9 MET 2057 HE3 -0.44 -0.02 -0.00 -0.04 2.10 1.59 2npuA9 MET 2058 H -0.23 0.42 -0.40 -0.55 8.47 7.72 2npuA9 MET 2058 HA -0.48 0.16 0.43 -0.75 4.52 3.87 2npuA9 MET 2058 HB2 -0.14 0.22 0.16 -0.04 2.15 2.35 2npuA9 MET 2058 HB3 -0.29 -0.16 0.02 -0.04 2.03 1.57 2npuA9 MET 2058 HG2 -0.72 0.06 0.06 -0.04 2.63 1.99 2npuA9 MET 2058 HG3 -0.47 -0.08 -0.03 -0.04 2.56 1.94 2npuA9 MET 2058 HE3 -1.67 -0.02 0.00 -0.04 2.10 0.38 2npuA9 GLU 2059 H -0.03 0.45 -0.17 -0.55 8.60 8.31 2npuA9 GLU 2059 HA 0.09 0.02 0.53 -0.75 4.29 4.17 2npuA9 GLU 2059 HB2 0.03 -0.02 0.19 -0.04 2.09 2.24 2npuA9 GLU 2059 HB3 0.05 -0.07 0.03 -0.04 1.99 1.96 2npuA9 GLU 2059 HG2 0.04 -0.06 -0.05 -0.04 2.34 2.23 2npuA9 GLU 2059 HG3 0.02 0.08 -0.05 -0.04 2.34 2.35 2npuA9 ARG 2060 H 0.02 0.59 0.15 -0.55 8.46 8.67 2npuA9 ARG 2060 HA 0.04 0.02 0.44 -0.75 4.34 4.09 2npuA9 ARG 2060 HB2 0.02 -0.05 0.09 -0.04 1.90 1.92 2npuA9 ARG 2060 HB3 0.02 -0.07 0.08 -0.04 1.80 1.79 2npuA9 ARG 2060 HG2 -0.00 0.23 -0.18 -0.04 1.67 1.67 2npuA9 ARG 2060 HG3 0.01 0.08 -0.28 -0.04 1.67 1.43 2npuA9 ARG 2060 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 2npuA9 ARG 2060 HD3 -0.01 -0.05 -0.14 -0.04 3.22 2.99 2npuA9 GLY 2061 H 0.05 0.19 -0.74 -0.55 8.43 7.38 2npuA9 GLY 2061 HA2 0.10 0.06 0.87 -0.51 4.01 4.53 2npuA9 GLY 2061 HA3 0.09 -0.04 0.41 -0.51 4.01 3.96 2npuA9 PRO 2062 HA 0.47 0.18 0.51 -0.51 4.44 5.09 2npuA9 PRO 2062 HB2 0.12 -0.22 0.07 -0.04 2.28 2.20 2npuA9 PRO 2062 HB3 0.18 0.07 0.10 -0.04 2.02 2.33 2npuA9 PRO 2062 HG2 0.08 -0.05 -0.05 -0.04 2.03 1.98 2npuA9 PRO 2062 HG3 0.10 0.07 -0.00 -0.04 2.03 2.15 2npuA9 PRO 2062 HD2 0.10 0.05 0.03 -0.04 3.68 3.81 2npuA9 PRO 2062 HD3 0.10 0.22 -0.72 -0.04 3.65 3.21 2npuA9 GLN 2063 H 0.06 0.03 0.05 -0.55 8.47 8.06 2npuA9 GLN 2063 HA -0.04 0.28 0.86 -0.75 4.36 4.70 2npuA9 GLN 2063 HB2 -0.56 0.01 0.01 -0.04 2.15 1.57 2npuA9 GLN 2063 HB3 -0.31 -0.20 0.16 -0.04 2.02 1.64 2npuA9 GLN 2063 HG2 -0.44 -0.09 0.03 -0.04 2.40 1.87 2npuA9 GLN 2063 HG3 -0.20 0.11 0.13 -0.04 2.39 2.40 2npuA9 GLN 2063 HE21 -1.18 -0.08 0.03 -0.04 6.97 5.70 2npuA9 GLN 2063 HE22 -3.41 -0.05 0.02 -0.04 7.69 4.21 2npuA9 THR 2064 H -0.11 0.12 0.25 -0.55 8.28 7.99 2npuA9 THR 2064 HA -0.02 0.28 0.57 -0.75 4.39 4.47 2npuA9 THR 2064 HB -0.04 -0.14 0.24 -0.04 4.32 4.34 2npuA9 THR 2064 HG23 -0.05 0.08 -0.00 -0.04 1.22 1.21 2npuA9 LEU 2065 H -0.02 0.27 0.21 -0.55 8.37 8.29 2npuA9 LEU 2065 HA 0.01 0.16 0.55 -0.75 4.35 4.31 2npuA9 LEU 2065 HB2 -0.00 0.02 0.20 -0.04 1.64 1.81 2npuA9 LEU 2065 HB3 -0.00 0.06 0.02 -0.04 1.64 1.68 2npuA9 LEU 2065 HG 0.00 0.05 0.05 -0.04 1.64 1.70 2npuA9 LEU 2065 HD13 0.01 -0.00 0.10 -0.04 0.93 0.99 2npuA9 LEU 2065 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 2npuA9 LYS 2066 H -0.03 0.07 -0.09 -0.55 8.42 7.81 2npuA9 LYS 2066 HA -0.01 0.19 0.50 -0.75 4.32 4.24 2npuA9 LYS 2066 HB2 -0.03 0.05 0.10 -0.04 1.87 1.95 2npuA9 LYS 2066 HB3 -0.06 -0.03 0.07 -0.04 1.79 1.73 2npuA9 LYS 2066 HG2 -0.02 0.04 0.10 -0.04 1.46 1.54 2npuA9 LYS 2066 HG3 -0.03 0.05 0.02 -0.04 1.46 1.46 2npuA9 LYS 2066 HD2 -0.08 -0.05 -0.40 -0.04 1.69 1.12 2npuA9 LYS 2066 HD3 -0.02 0.01 -0.10 -0.04 1.68 1.53 2npuA9 LYS 2066 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.95 2npuA9 LYS 2066 HE3 -0.07 -0.00 -0.02 -0.04 2.99 2.85 2npuA9 GLU 2067 H -0.08 0.02 -0.27 -0.55 8.60 7.72 2npuA9 GLU 2067 HA -0.06 0.17 0.66 -0.75 4.29 4.30 2npuA9 GLU 2067 HB2 -0.25 -0.21 0.19 -0.04 2.09 1.79 2npuA9 GLU 2067 HB3 -0.36 0.08 0.06 -0.04 1.99 1.73 2npuA9 GLU 2067 HG2 -0.33 -0.00 0.00 -0.04 2.34 1.97 2npuA9 GLU 2067 HG3 -0.82 0.08 0.06 -0.04 2.34 1.61 2npuA9 THR 2068 H 0.01 0.23 -0.30 -0.55 8.28 7.67 2npuA9 THR 2068 HA 0.12 0.04 0.41 -0.75 4.39 4.21 2npuA9 THR 2068 HB 0.03 0.26 0.22 -0.04 4.32 4.79 2npuA9 THR 2068 HG23 0.05 0.00 -0.01 -0.04 1.22 1.22 2npuA9 SER 2069 H 0.05 0.23 -0.64 -0.55 8.46 7.56 2npuA9 SER 2069 HA 0.02 0.09 0.44 -0.75 4.49 4.29 2npuA9 SER 2069 HB2 0.02 0.05 0.10 -0.04 3.95 4.08 2npuA9 SER 2069 HB3 0.04 0.07 0.06 -0.04 3.93 4.05 2npuA9 PHE 2070 H 0.22 0.29 -0.13 -0.55 8.34 8.17 2npuA9 PHE 2070 HA -0.06 0.09 0.49 -0.75 4.62 4.39 2npuA9 PHE 2070 HB2 0.08 -0.00 0.17 -0.04 3.15 3.36 2npuA9 PHE 2070 HB3 0.16 0.18 0.28 -0.04 3.06 3.63 2npuA9 PHE 2070 HD2 0.39 0.05 -0.19 -0.04 7.28 7.48 2npuA9 PHE 2070 HE2 0.26 0.03 -0.05 -0.04 7.38 7.57 2npuA9 PHE 2070 HZ -1.09 -0.01 -0.09 -0.04 7.32 6.09 2npuA9 ASN 2071 H 0.50 0.46 0.02 -0.55 8.53 8.96 2npuA9 ASN 2071 HA 0.60 0.04 0.33 -0.75 4.76 4.98 2npuA9 ASN 2071 HB2 0.43 0.01 0.11 -0.04 2.88 3.38 2npuA9 ASN 2071 HB3 0.26 0.05 -0.07 -0.04 2.79 3.00 2npuA9 ASN 2071 HD21 0.43 -0.10 0.02 -0.04 7.03 7.33 2npuA9 ASN 2071 HD22 0.34 0.36 -0.07 -0.04 7.74 8.33 2npuA9 GLN 2072 H 0.12 0.31 -0.59 -0.55 8.47 7.77 2npuA9 GLN 2072 HA 0.06 0.05 0.61 -0.75 4.36 4.31 2npuA9 GLN 2072 HB2 0.03 0.16 0.25 -0.04 2.15 2.55 2npuA9 GLN 2072 HB3 -0.00 -0.04 -0.00 -0.04 2.02 1.94 2npuA9 GLN 2072 HG2 0.07 -0.03 0.01 -0.04 2.40 2.41 2npuA9 GLN 2072 HG3 0.04 -0.02 0.01 -0.04 2.39 2.37 2npuA9 GLN 2072 HE21 0.03 0.00 -0.01 -0.04 6.97 6.96 2npuA9 GLN 2072 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.66 2npuA9 ALA 2073 H -0.13 0.61 -0.01 -0.55 8.40 8.33 2npuA9 ALA 2073 HA -0.22 0.01 0.42 -0.75 4.34 3.79 2npuA9 ALA 2073 HB3 -0.64 0.06 0.17 -0.04 1.41 0.95 2npuA9 TYR 2074 H -0.16 0.34 -0.44 -0.55 8.29 7.48 2npuA9 TYR 2074 HA -0.07 0.13 0.90 -0.75 4.56 4.76 2npuA9 TYR 2074 HB2 -0.06 0.13 -0.00 -0.04 3.06 3.09 2npuA9 TYR 2074 HB3 0.00 -0.13 0.05 -0.04 2.98 2.85 2npuA9 TYR 2074 HD2 -0.61 0.01 -0.04 -0.04 7.15 6.48 2npuA9 TYR 2074 HE2 -1.28 0.00 0.04 -0.04 6.85 5.57 2npuA9 GLY 2075 H 0.08 0.17 -0.26 -0.55 8.43 7.87 2npuA9 GLY 2075 HA2 0.11 0.00 0.41 -0.51 4.01 4.03 2npuA9 GLY 2075 HA3 0.07 0.05 0.43 -0.51 4.01 4.05 2npuA9 ARG 2076 H 0.02 0.26 -0.39 -0.55 8.46 7.80 2npuA9 ARG 2076 HA 0.02 0.11 0.57 -0.75 4.34 4.28 2npuA9 ARG 2076 HB2 -0.00 0.09 0.06 -0.04 1.90 2.00 2npuA9 ARG 2076 HB3 0.00 0.01 -0.08 -0.04 1.80 1.69 2npuA9 ARG 2076 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 2npuA9 ARG 2076 HG3 -0.00 0.01 0.00 -0.04 1.67 1.64 2npuA9 ARG 2076 HD2 0.01 -0.06 0.12 -0.04 3.22 3.25 2npuA9 ARG 2076 HD3 0.01 0.02 0.04 -0.04 3.22 3.24 2npuA9 ASP 2077 H 0.05 0.10 -0.14 -0.55 8.40 7.87 2npuA9 ASP 2077 HA 0.03 0.03 0.41 -0.75 4.63 4.35 2npuA9 ASP 2077 HB2 0.19 -0.02 0.32 -0.04 2.71 3.16 2npuA9 ASP 2077 HB3 0.12 -0.03 0.02 -0.04 2.70 2.77 2npuA9 LEU 2078 H 0.13 0.79 0.04 -0.55 8.37 8.78 2npuA9 LEU 2078 HA 0.01 -0.05 0.32 -0.75 4.35 3.88 2npuA9 LEU 2078 HB2 0.07 0.15 -0.05 -0.04 1.64 1.77 2npuA9 LEU 2078 HB3 -0.10 -0.03 -0.05 -0.04 1.64 1.43 2npuA9 LEU 2078 HG 0.28 0.00 -0.06 -0.04 1.64 1.82 2npuA9 LEU 2078 HD13 0.19 0.01 -0.08 -0.04 0.93 1.01 2npuA9 LEU 2078 HD23 0.43 -0.02 -0.04 -0.04 0.89 1.21 2npuA9 MET 2079 H 0.03 0.34 -0.59 -0.55 8.47 7.71 2npuA9 MET 2079 HA -0.00 -0.01 0.35 -0.75 4.52 4.10 2npuA9 MET 2079 HB2 0.02 0.12 0.29 -0.04 2.15 2.53 2npuA9 MET 2079 HB3 -0.00 -0.07 0.00 -0.04 2.03 1.92 2npuA9 MET 2079 HG2 0.02 0.06 0.11 -0.04 2.63 2.78 2npuA9 MET 2079 HG3 0.01 -0.05 0.05 -0.04 2.56 2.54 2npuA9 MET 2079 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 2npuA9 GLU 2080 H 0.03 0.59 -0.10 -0.55 8.60 8.57 2npuA9 GLU 2080 HA -0.00 0.03 0.49 -0.75 4.29 4.06 2npuA9 GLU 2080 HB2 0.08 0.05 0.16 -0.04 2.09 2.34 2npuA9 GLU 2080 HB3 0.10 0.05 0.25 -0.04 1.99 2.35 2npuA9 GLU 2080 HG2 0.54 -0.04 -0.14 -0.04 2.34 2.65 2npuA9 GLU 2080 HG3 0.35 -0.04 0.03 -0.04 2.34 2.64 2npuA9 ALA 2081 H 0.00 0.61 0.11 -0.55 8.40 8.58 2npuA9 ALA 2081 HA 0.16 -0.02 0.43 -0.75 4.34 4.16 2npuA9 ALA 2081 HB3 -0.68 0.07 0.10 -0.04 1.41 0.85 2npuA9 GLN 2082 H -0.03 0.91 -0.24 -0.55 8.47 8.56 2npuA9 GLN 2082 HA 0.13 -0.06 0.40 -0.75 4.36 4.07 2npuA9 GLN 2082 HB2 0.01 -0.00 0.06 -0.04 2.15 2.19 2npuA9 GLN 2082 HB3 0.00 0.13 0.15 -0.04 2.02 2.26 2npuA9 GLN 2082 HG2 0.06 -0.15 -0.02 -0.04 2.40 2.26 2npuA9 GLN 2082 HG3 0.06 -0.03 -0.01 -0.04 2.39 2.36 2npuA9 GLN 2082 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.89 2npuA9 GLN 2082 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 2npuA9 GLU 2083 H -0.04 0.57 -0.22 -0.55 8.60 8.36 2npuA9 GLU 2083 HA -0.08 -0.01 0.46 -0.75 4.29 3.91 2npuA9 GLU 2083 HB2 -0.21 -0.06 0.14 -0.04 2.09 1.92 2npuA9 GLU 2083 HB3 -0.21 0.25 0.33 -0.04 1.99 2.32 2npuA9 GLU 2083 HG2 -1.17 0.06 -0.11 -0.04 2.34 1.08 2npuA9 GLU 2083 HG3 -0.61 -0.12 -0.27 -0.04 2.34 1.30 2npuA9 TRP 2084 H 0.10 0.52 -0.15 -0.55 7.97 7.89 2npuA9 TRP 2084 HA 0.07 0.01 0.48 -0.75 4.62 4.42 2npuA9 TRP 2084 HB2 -0.02 0.10 0.16 -0.04 3.23 3.43 2npuA9 TRP 2084 HB3 0.04 0.07 0.12 -0.04 3.23 3.42 2npuA9 TRP 2084 HD1 -0.06 -0.01 -0.46 -0.04 7.22 6.65 2npuA9 TRP 2084 HE1 -0.02 -0.03 -0.08 -0.04 10.20 10.04 2npuA9 TRP 2084 HE3 0.06 -0.08 0.06 -0.04 7.59 7.59 2npuA9 TRP 2084 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 2npuA9 TRP 2084 HZ3 0.04 -0.02 -0.02 -0.04 7.13 7.09 2npuA9 TRP 2084 HH2 0.02 0.01 -0.02 -0.04 7.19 7.16 2npuA9 CYS 2085 H 0.21 0.39 -0.43 -0.55 8.50 8.12 2npuA9 CYS 2085 HA 0.41 0.01 0.51 -0.75 4.58 4.76 2npuA9 CYS 2085 HB2 0.25 0.15 0.30 -0.04 2.97 3.63 2npuA9 CYS 2085 HB3 0.48 -0.03 0.02 -0.04 2.97 3.40 2npuA9 ARG 2086 H 0.13 0.77 0.16 -0.55 8.46 8.96 2npuA9 ARG 2086 HA 0.04 0.04 0.42 -0.75 4.34 4.08 2npuA9 ARG 2086 HB2 0.00 -0.02 0.08 -0.04 1.90 1.92 2npuA9 ARG 2086 HB3 0.04 0.03 0.12 -0.04 1.80 1.95 2npuA9 ARG 2086 HG2 -0.00 0.14 0.16 -0.04 1.67 1.93 2npuA9 ARG 2086 HG3 -0.02 -0.04 -0.13 -0.04 1.67 1.44 2npuA9 ARG 2086 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2npuA9 ARG 2086 HD3 -0.00 0.09 -0.18 -0.04 3.22 3.09 2npuA9 LYS 2087 H 0.09 0.45 -0.42 -0.55 8.42 7.98 2npuA9 LYS 2087 HA 0.01 0.06 0.49 -0.75 4.32 4.12 2npuA9 LYS 2087 HB2 -0.12 0.07 0.13 -0.04 1.87 1.90 2npuA9 LYS 2087 HB3 0.06 -0.05 0.24 -0.04 1.79 2.00 2npuA9 LYS 2087 HG2 0.03 -0.06 0.02 -0.04 1.46 1.41 2npuA9 LYS 2087 HG3 -0.11 0.00 -0.01 -0.04 1.46 1.30 2npuA9 LYS 2087 HD2 0.35 0.05 -0.06 -0.04 1.69 2.00 2npuA9 LYS 2087 HD3 0.21 -0.09 -0.23 -0.04 1.68 1.52 2npuA9 LYS 2087 HE2 -0.11 0.04 -0.03 -0.04 2.99 2.85 2npuA9 LYS 2087 HE3 0.73 -0.06 -0.01 -0.04 2.99 3.61 2npuA9 TYR 2088 H 0.35 0.53 -0.29 -0.55 8.29 8.33 2npuA9 TYR 2088 HA 0.12 -0.17 0.54 -0.75 4.56 4.29 2npuA9 TYR 2088 HB2 0.22 -0.09 0.10 -0.04 3.06 3.25 2npuA9 TYR 2088 HB3 0.26 0.35 0.27 -0.04 2.98 3.82 2npuA9 TYR 2088 HD2 0.20 0.10 -0.18 -0.04 7.15 7.22 2npuA9 TYR 2088 HE2 0.23 -0.03 -0.12 -0.04 6.85 6.90 2npuA9 MET 2089 H 0.24 0.57 -0.16 -0.55 8.47 8.57 2npuA9 MET 2089 HA -0.21 0.00 0.35 -0.75 4.52 3.91 2npuA9 MET 2089 HB2 -0.04 0.02 0.14 -0.04 2.15 2.23 2npuA9 MET 2089 HB3 -0.15 -0.01 -0.04 -0.04 2.03 1.79 2npuA9 MET 2089 HG2 -0.25 -0.09 -0.01 -0.04 2.63 2.25 2npuA9 MET 2089 HG3 -0.29 0.16 -0.03 -0.04 2.56 2.36 2npuA9 MET 2089 HE3 -0.91 -0.02 -0.04 -0.04 2.10 1.09 2npuA9 LYS 2090 H -0.02 0.34 -0.35 -0.55 8.42 7.85 2npuA9 LYS 2090 HA -0.06 0.10 0.64 -0.75 4.32 4.24 2npuA9 LYS 2090 HB2 -0.02 0.26 0.17 -0.04 1.87 2.24 2npuA9 LYS 2090 HB3 -0.03 -0.03 0.00 -0.04 1.79 1.70 2npuA9 LYS 2090 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.37 2npuA9 LYS 2090 HG3 -0.03 -0.05 0.01 -0.04 1.46 1.35 2npuA9 LYS 2090 HD2 -0.03 -0.05 0.00 -0.04 1.69 1.58 2npuA9 LYS 2090 HD3 -0.03 0.06 0.04 -0.04 1.68 1.71 2npuA9 LYS 2090 HE2 -0.04 0.05 0.06 -0.04 2.99 3.02 2npuA9 LYS 2090 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.90 2npuA9 SER 2091 H -0.02 0.59 -0.05 -0.55 8.46 8.44 2npuA9 SER 2091 HA -0.02 0.07 0.61 -0.75 4.49 4.39 2npuA9 SER 2091 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 2npuA9 SER 2091 HB3 0.05 -0.23 0.16 -0.04 3.93 3.86 2npuA9 GLY 2092 H -0.07 -0.09 0.20 -0.55 8.43 7.92 2npuA9 GLY 2092 HA2 -0.50 0.07 0.40 -0.51 4.01 3.47 2npuA9 GLY 2092 HA3 -0.16 0.19 0.82 -0.51 4.01 4.35 2npuA9 ASN 2093 H 0.15 0.15 0.07 -0.55 8.53 8.36 2npuA9 ASN 2093 HA 0.12 0.18 0.64 -0.75 4.76 4.94 2npuA9 ASN 2093 HB2 0.14 0.09 -0.25 -0.04 2.88 2.82 2npuA9 ASN 2093 HB3 0.19 -0.31 0.13 -0.04 2.79 2.76 2npuA9 ASN 2093 HD21 0.11 -0.00 -0.04 -0.04 7.03 7.05 2npuA9 ASN 2093 HD22 0.07 0.04 0.01 -0.04 7.74 7.83 2npuA9 VAL 2094 H 0.19 0.31 0.14 -0.55 8.24 8.32 2npuA9 VAL 2094 HA 0.27 0.07 0.42 -0.75 4.13 4.13 2npuA9 VAL 2094 HB 0.11 0.02 0.16 -0.04 2.12 2.37 2npuA9 VAL 2094 HG13 0.07 0.02 -0.11 -0.04 0.97 0.91 2npuA9 VAL 2094 HG23 0.17 0.04 0.08 -0.04 0.95 1.19 2npuA9 LYS 2095 H 0.11 0.12 -0.27 -0.55 8.42 7.83 2npuA9 LYS 2095 HA 0.03 0.08 0.37 -0.75 4.32 4.05 2npuA9 LYS 2095 HB2 0.06 0.01 0.09 -0.04 1.87 1.99 2npuA9 LYS 2095 HB3 0.07 0.04 0.01 -0.04 1.79 1.86 2npuA9 LYS 2095 HG2 -0.02 -0.01 0.00 -0.04 1.46 1.39 2npuA9 LYS 2095 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 2npuA9 LYS 2095 HD2 0.02 0.03 -0.00 -0.04 1.69 1.69 2npuA9 LYS 2095 HD3 0.04 0.01 -0.01 -0.04 1.68 1.67 2npuA9 LYS 2095 HE2 0.01 0.00 -0.06 -0.04 2.99 2.89 2npuA9 LYS 2095 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.85 2npuA9 ASP 2096 H 0.18 0.24 -0.19 -0.55 8.40 8.09 2npuA9 ASP 2096 HA 0.01 0.05 0.43 -0.75 4.63 4.37 2npuA9 ASP 2096 HB2 0.41 0.08 0.17 -0.04 2.71 3.32 2npuA9 ASP 2096 HB3 0.59 0.02 0.09 -0.04 2.70 3.36 2npuA9 LEU 2097 H 0.19 0.36 -0.09 -0.55 8.37 8.28 2npuA9 LEU 2097 HA -0.03 0.06 0.43 -0.75 4.35 4.06 2npuA9 LEU 2097 HB2 -1.04 -0.01 0.07 -0.04 1.64 0.61 2npuA9 LEU 2097 HB3 -0.06 0.03 0.24 -0.04 1.64 1.81 2npuA9 LEU 2097 HG 0.07 0.02 -0.16 -0.04 1.64 1.54 2npuA9 LEU 2097 HD13 -0.09 -0.02 0.01 -0.04 0.93 0.79 2npuA9 LEU 2097 HD23 -0.33 -0.00 -0.01 -0.04 0.89 0.50 2npuA9 THR 2098 H 0.05 1.01 0.06 -0.55 8.28 8.85 2npuA9 THR 2098 HA 0.08 0.00 0.41 -0.75 4.39 4.13 2npuA9 THR 2098 HB 0.01 0.12 0.17 -0.04 4.32 4.57 2npuA9 THR 2098 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 2npuA9 GLN 2099 H -0.10 0.53 -0.21 -0.55 8.47 8.15 2npuA9 GLN 2099 HA -0.17 0.03 0.43 -0.75 4.36 3.90 2npuA9 GLN 2099 HB2 -0.46 0.15 0.22 -0.04 2.15 2.03 2npuA9 GLN 2099 HB3 -0.97 -0.00 0.00 -0.04 2.02 1.01 2npuA9 GLN 2099 HG2 -0.27 -0.01 0.05 -0.04 2.40 2.13 2npuA9 GLN 2099 HG3 -0.59 -0.00 0.02 -0.04 2.39 1.78 2npuA9 GLN 2099 HE21 -0.97 0.02 -0.02 -0.04 6.97 5.96 2npuA9 GLN 2099 HE22 -0.31 -0.01 -0.01 -0.04 7.69 7.31 2npuA9 ALA 2100 H -0.07 0.54 -0.18 -0.55 8.40 8.15 2npuA9 ALA 2100 HA -0.14 -0.04 0.51 -0.75 4.34 3.92 2npuA9 ALA 2100 HB3 0.06 0.11 0.09 -0.04 1.41 1.63 2npuA9 TRP 2101 H 0.17 0.65 -0.12 -0.55 7.97 8.12 2npuA9 TRP 2101 HA 0.15 -0.03 0.40 -0.75 4.62 4.39 2npuA9 TRP 2101 HB2 -0.15 0.14 0.16 -0.04 3.23 3.34 2npuA9 TRP 2101 HB3 -0.16 0.01 -0.02 -0.04 3.23 3.02 2npuA9 TRP 2101 HD1 -0.33 0.02 -0.06 -0.04 7.22 6.81 2npuA9 TRP 2101 HE1 -0.58 -0.04 -0.04 -0.04 10.20 9.50 2npuA9 TRP 2101 HE3 -0.23 -0.03 0.06 -0.04 7.59 7.35 2npuA9 TRP 2101 HZ2 -0.50 -0.02 -0.24 -0.04 7.44 6.64 2npuA9 TRP 2101 HZ3 -0.44 0.01 -0.02 -0.04 7.13 6.63 2npuA9 TRP 2101 HH2 -0.42 0.07 0.00 -0.04 7.19 6.80 2npuA9 ASP 2102 H 0.11 0.41 -0.41 -0.55 8.40 7.97 2npuA9 ASP 2102 HA 0.27 0.02 0.40 -0.75 4.63 4.57 2npuA9 ASP 2102 HB2 0.01 0.11 0.26 -0.04 2.71 3.05 2npuA9 ASP 2102 HB3 0.01 -0.00 0.02 -0.04 2.70 2.69 2npuA9 LEU 2103 H -0.03 0.57 -0.00 -0.55 8.37 8.36 2npuA9 LEU 2103 HA 0.04 0.03 0.40 -0.75 4.35 4.06 2npuA9 LEU 2103 HB2 -0.17 0.11 0.25 -0.04 1.64 1.79 2npuA9 LEU 2103 HB3 -0.08 -0.05 0.03 -0.04 1.64 1.49 2npuA9 LEU 2103 HG -0.04 -0.02 0.07 -0.04 1.64 1.61 2npuA9 LEU 2103 HD13 -0.18 -0.01 -0.00 -0.04 0.93 0.70 2npuA9 LEU 2103 HD23 0.09 -0.01 0.02 -0.04 0.89 0.95 2npuA9 TYR 2104 H -0.04 0.62 -0.17 -0.55 8.29 8.15 2npuA9 TYR 2104 HA 0.31 -0.03 0.37 -0.75 4.56 4.45 2npuA9 TYR 2104 HB2 -0.18 0.16 0.18 -0.04 3.06 3.19 2npuA9 TYR 2104 HB3 -0.29 -0.05 -0.03 -0.04 2.98 2.58 2npuA9 TYR 2104 HD2 -0.14 -0.05 -0.11 -0.04 7.15 6.81 2npuA9 TYR 2104 HE2 -0.15 -0.01 -0.10 -0.04 6.85 6.55 2npuA9 TYR 2105 H 0.44 0.71 -0.11 -0.55 8.29 8.78 2npuA9 TYR 2105 HA 0.24 -0.04 0.34 -0.75 4.56 4.35 2npuA9 TYR 2105 HB2 0.27 0.19 0.21 -0.04 3.06 3.69 2npuA9 TYR 2105 HB3 0.18 0.16 0.16 -0.04 2.98 3.44 2npuA9 TYR 2105 HD2 0.12 -0.04 0.05 -0.04 7.15 7.24 2npuA9 TYR 2105 HE2 0.05 -0.00 -0.03 -0.04 6.85 6.82 2npuA9 HIS 2106 H 0.34 0.56 -0.26 -0.55 8.41 8.51 2npuA9 HIS 2106 HA 0.01 0.02 0.42 -0.75 4.63 4.33 2npuA9 HIS 2106 HB2 0.03 0.04 0.11 -0.04 3.26 3.40 2npuA9 HIS 2106 HB3 0.08 0.11 0.13 -0.04 3.20 3.48 2npuA9 HIS 2106 HD2 0.05 -0.01 -0.16 -0.04 6.97 6.80 2npuA9 HIS 2106 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.67 2npuA9 VAL 2107 H 0.33 0.49 -0.09 -0.55 8.24 8.42 2npuA9 VAL 2107 HA 0.24 0.04 0.50 -0.75 4.13 4.15 2npuA9 VAL 2107 HB 0.32 0.10 0.27 -0.04 2.12 2.78 2npuA9 VAL 2107 HG13 -1.12 -0.03 -0.10 -0.04 0.97 -0.32 2npuA9 VAL 2107 HG23 0.25 -0.00 0.01 -0.04 0.95 1.17 2npuA9 PHE 2108 H 0.61 0.96 0.14 -0.55 8.34 9.50 2npuA9 PHE 2108 HA -0.01 -0.04 0.37 -0.75 4.62 4.18 2npuA9 PHE 2108 HB2 0.27 0.10 0.02 -0.04 3.15 3.50 2npuA9 PHE 2108 HB3 0.23 -0.01 -0.09 -0.04 3.06 3.16 2npuA9 PHE 2108 HD2 0.34 0.15 -0.08 -0.04 7.28 7.65 2npuA9 PHE 2108 HE2 0.08 0.02 0.09 -0.04 7.38 7.53 2npuA9 PHE 2108 HZ -0.58 -0.01 -0.03 -0.04 7.32 6.65 2npuA9 ARG 2109 H 0.28 0.54 -0.43 -0.55 8.46 8.30 2npuA9 ARG 2109 HA 0.21 0.01 0.49 -0.75 4.34 4.29 2npuA9 ARG 2109 HB2 0.14 -0.02 0.10 -0.04 1.90 2.08 2npuA9 ARG 2109 HB3 -0.05 0.03 0.19 -0.04 1.80 1.93 2npuA9 ARG 2109 HG2 -0.08 -0.03 -0.15 -0.04 1.67 1.38 2npuA9 ARG 2109 HG3 0.01 -0.05 0.06 -0.04 1.67 1.65 2npuA9 ARG 2109 HD2 -0.38 0.01 -0.06 -0.04 3.22 2.75 2npuA9 ARG 2109 HD3 -0.25 -0.02 -0.04 -0.04 3.22 2.87 2npuA9 ARG 2110 H 0.05 0.41 -0.28 -0.55 8.46 8.09 2npuA9 ARG 2110 HA -0.03 0.01 0.52 -0.75 4.34 4.09 2npuA9 ARG 2110 HB2 0.18 0.17 0.34 -0.04 1.90 2.55 2npuA9 ARG 2110 HB3 0.07 -0.06 -0.01 -0.04 1.80 1.75 2npuA9 ARG 2110 HG2 -0.06 -0.03 0.06 -0.04 1.67 1.60 2npuA9 ARG 2110 HG3 0.19 -0.04 0.04 -0.04 1.67 1.82 2npuA9 ARG 2110 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.16 2npuA9 ARG 2110 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 2npuA9 ILE 2111 H -0.10 0.49 0.02 -0.55 8.25 8.11 2npuA9 ILE 2111 HA -0.15 -0.01 0.32 -0.75 4.18 3.58 2npuA9 ILE 2111 HB -0.20 -0.11 0.06 -0.04 1.89 1.59 2npuA9 ILE 2111 HG12 -0.22 0.07 0.19 -0.04 1.49 1.48 2npuA9 ILE 2111 HG13 0.04 0.18 0.00 -0.04 1.21 1.39 2npuA9 ILE 2111 HG23 -0.51 -0.01 0.01 -0.04 0.93 0.39 2npuA9 ILE 2111 HD13 -0.30 -0.07 0.00 -0.04 0.88 0.47 2npuA9 SER 2112 H 0.03 0.08 -0.92 -0.55 8.46 7.10 2npuA9 SER 2112 HA -0.01 0.03 0.61 -0.75 4.49 4.37 2npuA9 SER 2112 HB2 0.22 -0.04 0.04 -0.04 3.95 4.12 2npuA9 SER 2112 HB3 0.13 0.12 0.12 -0.04 3.93 4.26 2npuA9 LYS 2113 H 0.01 0.51 0.15 -0.55 8.42 8.53 2npuA9 LYS 2113 HA -0.00 -0.11 0.38 -0.75 4.32 3.83 2npuA9 LYS 2113 HB2 -0.03 0.11 0.31 -0.04 1.87 2.22 2npuA9 LYS 2113 HB3 -0.03 -0.05 0.01 -0.04 1.79 1.68 2npuA9 LYS 2113 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.41 2npuA9 LYS 2113 HG3 -0.02 -0.04 0.10 -0.04 1.46 1.46 2npuA9 LYS 2113 HD2 -0.07 -0.01 -0.00 -0.04 1.69 1.56 2npuA9 LYS 2113 HD3 -0.10 -0.00 -0.05 -0.04 1.68 1.49 2npuA9 LYS 2113 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 2npuA9 LYS 2113 HE3 -0.10 -0.03 -0.01 -0.04 2.99 2.81 2npuA9 GLN 2114 H -0.01 0.06 0.11 -0.55 8.47 8.08 2npuA9 GLN 2114 HA -0.01 0.29 0.57 -0.75 4.36 4.46 2npuA9 GLN 2114 HB2 0.00 0.02 0.09 -0.04 2.15 2.22 2npuA9 GLN 2114 HB3 -0.00 -0.04 0.10 -0.04 2.02 2.04 2npuA9 GLN 2114 HG2 -0.00 0.02 0.07 -0.04 2.40 2.45 2npuA9 GLN 2114 HG3 0.00 0.03 0.02 -0.04 2.39 2.41 2npuA9 GLN 2114 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 2npuA9 GLN 2114 HE22 0.00 -0.03 0.01 -0.04 7.69 7.64