============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 15 1.040 27.739 22.831 31.207 -99.200 -91.000 TRP6 15 1.020 26.857 23.559 29.137 -99.200 -91.000 HIS 18 0.900 21.063 18.532 43.495 -99.200 -91.000 HIS 34 0.900 15.441 51.265 25.733 -99.200 -91.000 PHE 61 1.000 20.121 24.187 37.099 -99.200 -91.000 HIS 67 0.900 22.762 36.449 43.538 -99.200 -91.000 PHE 93 1.000 19.176 40.586 44.217 -99.200 -91.000 PHE 110 1.000 9.218 41.015 44.313 -99.200 -91.000 PHE 130 1.000 25.430 35.312 29.749 -99.200 -91.000 TYR 138 0.840 17.283 28.630 29.929 -99.200 -91.000 PHE 146 1.000 28.829 32.813 40.493 -99.200 -91.000 TYR 149 0.840 33.926 41.440 28.727 -99.200 -91.000 PHE 175 1.000 27.322 46.389 54.077 -99.200 -91.000 TYR 179 0.840 23.884 49.439 56.558 -99.200 -91.000 PHE 197 1.000 18.023 33.905 66.214 -99.200 -91.000 PHE 204 1.000 30.392 37.719 60.477 -99.200 -91.000 HIS 224 0.900 29.762 26.268 61.629 -99.200 -91.000 PHE 228 1.000 29.861 32.250 68.391 -99.200 -91.000 TYR 245 0.840 23.348 28.648 76.157 -99.200 -91.000 TYR 250 0.840 12.041 28.875 71.660 -99.200 -91.000 TYR 263 0.840 13.764 46.687 66.372 -99.200 -91.000 TYR 282 0.840 8.245 42.605 75.745 -99.200 -91.000 PHE 318 1.000 19.952 45.401 46.476 -99.200 -91.000 PHE 321 1.000 19.787 49.686 51.494 -99.200 -91.000 TYR 333 0.840 33.657 49.727 50.745 -99.200 -91.000 PHE 342 1.000 37.159 46.517 58.542 -99.200 -91.000 PHE 357 1.000 28.978 28.118 44.273 -99.200 -91.000 TYR 372 0.840 35.046 37.517 37.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p0fA1 CYS 1001 HA 0.00 -0.10 0.24 -0.75 4.58 3.97 1p0fA1 CYS 1001 HB2 0.00 -0.00 0.07 -0.04 2.97 3.00 1p0fA1 CYS 1001 HB3 -0.00 0.03 0.04 -0.04 2.97 2.99 1p0fA1 THR 1002 H -0.00 0.06 0.11 -0.55 8.28 7.90 1p0fA1 THR 1002 HA -0.03 0.28 0.86 -0.75 4.39 4.74 1p0fA1 THR 1002 HB -0.09 0.03 0.01 -0.04 4.32 4.23 1p0fA1 THR 1002 HG23 -0.06 0.01 -0.10 -0.04 1.22 1.02 1p0fA1 ALA 1003 H -0.01 0.01 -0.01 -0.55 8.40 7.85 1p0fA1 ALA 1003 HA -0.01 -0.01 0.40 -0.75 4.34 3.96 1p0fA1 ALA 1003 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 1p0fA1 GLY 1004 H -0.02 0.08 0.18 -0.55 8.43 8.12 1p0fA1 GLY 1004 HA2 -0.02 -0.03 0.32 -0.51 4.01 3.77 1p0fA1 GLY 1004 HA3 -0.02 0.04 0.40 -0.51 4.01 3.93 1p0fA1 LYS 1005 H -0.03 0.46 -0.22 -0.55 8.42 8.08 1p0fA1 LYS 1005 HA -0.02 0.10 0.93 -0.75 4.32 4.58 1p0fA1 LYS 1005 HB2 -0.04 0.07 -0.05 -0.04 1.87 1.82 1p0fA1 LYS 1005 HB3 -0.03 -0.03 0.05 -0.04 1.79 1.74 1p0fA1 LYS 1005 HG2 -0.02 -0.04 -0.15 -0.04 1.46 1.21 1p0fA1 LYS 1005 HG3 -0.02 0.16 -0.47 -0.04 1.46 1.09 1p0fA1 LYS 1005 HD2 -0.02 0.14 0.02 -0.04 1.69 1.79 1p0fA1 LYS 1005 HD3 -0.02 -0.08 -0.01 -0.04 1.68 1.53 1p0fA1 LYS 1005 HE2 -0.01 -0.08 -0.05 -0.04 2.99 2.81 1p0fA1 LYS 1005 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.87 1p0fA1 ASP 1006 H -0.02 0.07 0.12 -0.55 8.40 8.02 1p0fA1 ASP 1006 HA -0.03 0.16 0.51 -0.75 4.63 4.52 1p0fA1 ASP 1006 HB2 -0.02 -0.04 0.03 -0.04 2.71 2.65 1p0fA1 ASP 1006 HB3 -0.01 -0.00 -0.10 -0.04 2.70 2.54 1p0fA1 ILE 1007 H -0.05 0.59 0.28 -0.55 8.25 8.52 1p0fA1 ILE 1007 HA -0.11 0.19 0.93 -0.75 4.18 4.43 1p0fA1 ILE 1007 HB -0.20 0.02 0.08 -0.04 1.89 1.74 1p0fA1 ILE 1007 HG12 -0.24 0.01 -0.07 -0.04 1.49 1.15 1p0fA1 ILE 1007 HG13 -0.17 0.19 -0.26 -0.04 1.21 0.93 1p0fA1 ILE 1007 HG23 -0.48 -0.03 -0.29 -0.04 0.93 0.09 1p0fA1 ILE 1007 HD13 -0.59 -0.03 -0.11 -0.04 0.88 0.11 1p0fA1 THR 1008 H -0.06 0.22 0.15 -0.55 8.28 8.04 1p0fA1 THR 1008 HA 0.00 0.33 1.02 -0.75 4.39 4.99 1p0fA1 THR 1008 HB -0.01 -0.03 0.17 -0.04 4.32 4.41 1p0fA1 THR 1008 HG23 0.01 0.00 -0.08 -0.04 1.22 1.11 1p0fA1 CYS 1009 H 0.03 0.56 0.29 -0.55 8.50 8.84 1p0fA1 CYS 1009 HA 0.05 0.14 0.68 -0.75 4.58 4.69 1p0fA1 CYS 1009 HB2 0.17 -0.11 0.18 -0.04 2.97 3.17 1p0fA1 CYS 1009 HB3 0.14 0.09 -0.29 -0.04 2.97 2.87 1p0fA1 LYS 1010 H 0.01 0.11 0.23 -0.55 8.42 8.21 1p0fA1 LYS 1010 HA -0.02 0.38 1.02 -0.75 4.32 4.95 1p0fA1 LYS 1010 HB2 -0.03 0.02 0.08 -0.04 1.87 1.90 1p0fA1 LYS 1010 HB3 -0.08 -0.08 0.12 -0.04 1.79 1.72 1p0fA1 LYS 1010 HG2 -0.10 -0.07 -0.20 -0.04 1.46 1.05 1p0fA1 LYS 1010 HG3 -0.04 0.17 0.09 -0.04 1.46 1.64 1p0fA1 LYS 1010 HD2 -0.04 -0.02 -0.08 -0.04 1.69 1.50 1p0fA1 LYS 1010 HD3 -0.03 0.05 -0.04 -0.04 1.68 1.62 1p0fA1 LYS 1010 HE2 -0.08 0.03 -0.00 -0.04 2.99 2.90 1p0fA1 LYS 1010 HE3 -0.11 -0.11 -0.08 -0.04 2.99 2.64 1p0fA1 ALA 1011 H -0.05 0.65 0.40 -0.55 8.40 8.85 1p0fA1 ALA 1011 HA -0.09 0.05 0.61 -0.75 4.34 4.15 1p0fA1 ALA 1011 HB3 -0.13 0.04 -0.08 -0.04 1.41 1.20 1p0fA1 ALA 1012 H -0.01 0.72 0.27 -0.55 8.40 8.82 1p0fA1 ALA 1012 HA -0.04 0.21 0.77 -0.75 4.34 4.52 1p0fA1 ALA 1012 HB3 -0.03 -0.03 0.02 -0.04 1.41 1.33 1p0fA1 VAL 1013 H -0.08 0.81 0.30 -0.55 8.24 8.72 1p0fA1 VAL 1013 HA -0.24 0.21 0.97 -0.75 4.13 4.32 1p0fA1 VAL 1013 HB -0.48 0.01 0.03 -0.04 2.12 1.64 1p0fA1 VAL 1013 HG13 -1.24 -0.00 -0.36 -0.04 0.97 -0.67 1p0fA1 VAL 1013 HG23 -0.30 0.01 -0.27 -0.04 0.95 0.35 1p0fA1 ALA 1014 H -0.20 0.76 0.27 -0.55 8.40 8.68 1p0fA1 ALA 1014 HA 0.02 0.13 0.82 -0.75 4.34 4.56 1p0fA1 ALA 1014 HB3 0.09 0.02 0.10 -0.04 1.41 1.57 1p0fA1 TRP 1015 H 0.21 0.24 0.07 -0.55 7.97 7.95 1p0fA1 TRP 1015 HA 0.12 0.03 0.50 -0.75 4.62 4.52 1p0fA1 TRP 1015 HB2 0.03 0.03 0.08 -0.04 3.23 3.33 1p0fA1 TRP 1015 HB3 0.04 0.04 0.03 -0.04 3.23 3.30 1p0fA1 TRP 1015 HD1 0.01 0.04 0.03 -0.04 7.22 7.26 1p0fA1 TRP 1015 HE1 0.00 -0.01 -0.07 -0.04 10.20 10.07 1p0fA1 TRP 1015 HE3 0.05 0.04 0.03 -0.04 7.59 7.68 1p0fA1 TRP 1015 HZ2 0.00 -0.06 -0.14 -0.04 7.44 7.20 1p0fA1 TRP 1015 HZ3 0.02 0.07 -0.04 -0.04 7.13 7.14 1p0fA1 TRP 1015 HH2 0.01 0.16 -0.19 -0.04 7.19 7.12 1p0fA1 GLU 1016 H 0.21 0.20 -0.07 -0.55 8.60 8.40 1p0fA1 GLU 1016 HA -0.27 0.13 0.49 -0.75 4.29 3.89 1p0fA1 GLU 1016 HB2 -0.10 0.06 0.08 -0.04 2.09 2.09 1p0fA1 GLU 1016 HB3 0.07 0.06 -0.22 -0.04 1.99 1.86 1p0fA1 GLU 1016 HG2 0.10 -0.17 -0.11 -0.04 2.34 2.12 1p0fA1 GLU 1016 HG3 0.00 0.23 -0.25 -0.04 2.34 2.28 1p0fA1 PRO 1017 HA -0.21 0.03 0.59 -0.51 4.44 4.34 1p0fA1 PRO 1017 HB2 -0.52 -0.00 -0.02 -0.04 2.28 1.69 1p0fA1 PRO 1017 HB3 -0.45 0.13 0.13 -0.04 2.02 1.79 1p0fA1 PRO 1017 HG2 -0.52 0.03 0.05 -0.04 2.03 1.55 1p0fA1 PRO 1017 HG3 -2.01 0.07 0.02 -0.04 2.03 0.07 1p0fA1 PRO 1017 HD2 -0.35 0.10 0.15 -0.04 3.68 3.53 1p0fA1 PRO 1017 HD3 -0.98 0.12 0.19 -0.04 3.65 2.94 1p0fA1 HIS 1018 H -0.30 0.63 0.30 -0.55 8.41 8.50 1p0fA1 HIS 1018 HA 0.01 -0.04 0.29 -0.75 4.63 4.14 1p0fA1 HIS 1018 HB2 -0.03 0.17 -0.06 -0.04 3.26 3.30 1p0fA1 HIS 1018 HB3 -0.01 -0.07 0.17 -0.04 3.20 3.25 1p0fA1 HIS 1018 HD2 -0.06 0.02 -0.19 -0.04 6.97 6.69 1p0fA1 HIS 1018 HE1 0.02 0.16 -0.01 -0.04 7.75 7.87 1p0fA1 LYS 1019 H 0.01 0.20 -0.26 -0.55 8.42 7.81 1p0fA1 LYS 1019 HA 0.03 0.15 0.81 -0.75 4.32 4.56 1p0fA1 LYS 1019 HB2 0.05 0.02 -0.08 -0.04 1.87 1.82 1p0fA1 LYS 1019 HB3 0.04 0.00 0.03 -0.04 1.79 1.83 1p0fA1 LYS 1019 HG2 0.05 0.13 -0.53 -0.04 1.46 1.06 1p0fA1 LYS 1019 HG3 0.04 -0.06 -0.14 -0.04 1.46 1.26 1p0fA1 LYS 1019 HD2 0.03 -0.06 0.02 -0.04 1.69 1.63 1p0fA1 LYS 1019 HD3 0.03 0.09 0.07 -0.04 1.68 1.82 1p0fA1 LYS 1019 HE2 0.02 0.04 -0.05 -0.04 2.99 2.96 1p0fA1 LYS 1019 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 1p0fA1 PRO 1020 HA -0.10 -0.04 0.43 -0.51 4.44 4.23 1p0fA1 PRO 1020 HB2 -0.01 0.06 -0.00 -0.04 2.28 2.30 1p0fA1 PRO 1020 HB3 -0.03 -0.05 0.10 -0.04 2.02 2.00 1p0fA1 PRO 1020 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 1p0fA1 PRO 1020 HG3 -0.00 0.02 0.04 -0.04 2.03 2.05 1p0fA1 PRO 1020 HD2 0.02 0.11 0.18 -0.04 3.68 3.94 1p0fA1 PRO 1020 HD3 0.02 0.17 0.18 -0.04 3.65 3.98 1p0fA1 LEU 1021 H -0.19 -0.03 0.14 -0.55 8.37 7.74 1p0fA1 LEU 1021 HA -0.04 0.16 0.46 -0.75 4.35 4.18 1p0fA1 LEU 1021 HB2 -0.16 -0.11 -0.01 -0.04 1.64 1.32 1p0fA1 LEU 1021 HB3 -0.08 0.01 -0.18 -0.04 1.64 1.35 1p0fA1 LEU 1021 HG -0.53 -0.03 0.01 -0.04 1.64 1.04 1p0fA1 LEU 1021 HD13 -0.13 -0.02 -0.11 -0.04 0.93 0.64 1p0fA1 LEU 1021 HD23 -0.08 0.04 -0.13 -0.04 0.89 0.67 1p0fA1 SER 1022 H 0.04 0.74 0.35 -0.55 8.46 9.05 1p0fA1 SER 1022 HA 0.07 0.13 0.85 -0.75 4.49 4.79 1p0fA1 SER 1022 HB2 0.39 -0.04 0.16 -0.04 3.95 4.41 1p0fA1 SER 1022 HB3 0.25 0.03 0.01 -0.04 3.93 4.18 1p0fA1 LEU 1023 H 0.03 0.17 0.18 -0.55 8.37 8.20 1p0fA1 LEU 1023 HA -0.01 0.12 0.69 -0.75 4.35 4.41 1p0fA1 LEU 1023 HB2 0.01 0.00 0.21 -0.04 1.64 1.81 1p0fA1 LEU 1023 HB3 -0.00 0.01 0.00 -0.04 1.64 1.60 1p0fA1 LEU 1023 HG -0.02 -0.03 0.03 -0.04 1.64 1.58 1p0fA1 LEU 1023 HD13 -0.05 0.03 -0.21 -0.04 0.93 0.66 1p0fA1 LEU 1023 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 1p0fA1 GLU 1024 H 0.01 0.75 0.49 -0.55 8.60 9.30 1p0fA1 GLU 1024 HA 0.07 0.18 0.97 -0.75 4.29 4.76 1p0fA1 GLU 1024 HB2 0.05 -0.01 -0.10 -0.04 2.09 1.99 1p0fA1 GLU 1024 HB3 0.15 0.02 0.05 -0.04 1.99 2.17 1p0fA1 GLU 1024 HG2 0.19 0.01 -0.63 -0.04 2.34 1.86 1p0fA1 GLU 1024 HG3 0.28 -0.03 -0.12 -0.04 2.34 2.43 1p0fA1 THR 1025 H 0.06 0.19 0.22 -0.55 8.28 8.19 1p0fA1 THR 1025 HA 0.02 0.20 0.88 -0.75 4.39 4.73 1p0fA1 THR 1025 HB 0.03 -0.05 0.19 -0.04 4.32 4.46 1p0fA1 THR 1025 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 1p0fA1 ILE 1026 H 0.02 0.74 0.36 -0.55 8.25 8.81 1p0fA1 ILE 1026 HA 0.04 0.20 1.10 -0.75 4.18 4.77 1p0fA1 ILE 1026 HB 0.01 0.07 0.08 -0.04 1.89 2.02 1p0fA1 ILE 1026 HG12 -0.01 0.00 -0.23 -0.04 1.49 1.21 1p0fA1 ILE 1026 HG13 0.05 -0.01 -0.50 -0.04 1.21 0.72 1p0fA1 ILE 1026 HG23 -0.06 -0.01 -0.33 -0.04 0.93 0.48 1p0fA1 ILE 1026 HD13 -0.12 -0.00 -0.19 -0.04 0.88 0.52 1p0fA1 THR 1027 H 0.07 0.59 0.39 -0.55 8.28 8.78 1p0fA1 THR 1027 HA 0.03 0.32 1.06 -0.75 4.39 5.05 1p0fA1 THR 1027 HB 0.05 -0.06 0.11 -0.04 4.32 4.38 1p0fA1 THR 1027 HG23 0.01 0.00 -0.21 -0.04 1.22 0.98 1p0fA1 VAL 1028 H 0.03 0.70 0.30 -0.55 8.24 8.72 1p0fA1 VAL 1028 HA 0.14 0.32 1.05 -0.75 4.13 4.89 1p0fA1 VAL 1028 HB 0.06 -0.07 0.06 -0.04 2.12 2.13 1p0fA1 VAL 1028 HG13 0.09 0.03 -0.27 -0.04 0.97 0.77 1p0fA1 VAL 1028 HG23 0.31 -0.01 -0.23 -0.04 0.95 0.98 1p0fA1 ALA 1029 H -0.03 0.66 0.25 -0.55 8.40 8.73 1p0fA1 ALA 1029 HA -0.02 0.02 0.42 -0.75 4.34 4.00 1p0fA1 ALA 1029 HB3 -0.04 -0.02 0.05 -0.04 1.41 1.36 1p0fA1 PRO 1030 HA -0.03 0.10 0.36 -0.51 4.44 4.37 1p0fA1 PRO 1030 HB2 -0.03 0.02 -0.15 -0.04 2.28 2.08 1p0fA1 PRO 1030 HB3 -0.02 -0.10 0.01 -0.04 2.02 1.86 1p0fA1 PRO 1030 HG2 -0.02 0.09 -0.37 -0.04 2.03 1.68 1p0fA1 PRO 1030 HG3 -0.03 0.30 -0.52 -0.04 2.03 1.74 1p0fA1 PRO 1030 HD2 -0.03 0.06 0.03 -0.04 3.68 3.70 1p0fA1 PRO 1030 HD3 -0.03 0.06 -0.01 -0.04 3.65 3.63 1p0fA1 PRO 1031 HA -0.04 0.01 0.34 -0.51 4.44 4.25 1p0fA1 PRO 1031 HB2 -0.02 0.11 -0.30 -0.04 2.28 2.03 1p0fA1 PRO 1031 HB3 -0.01 -0.04 -0.31 -0.04 2.02 1.62 1p0fA1 PRO 1031 HG2 -0.02 0.06 -0.28 -0.04 2.03 1.75 1p0fA1 PRO 1031 HG3 -0.00 0.01 -0.35 -0.04 2.03 1.65 1p0fA1 PRO 1031 HD2 -0.02 0.04 0.09 -0.04 3.68 3.75 1p0fA1 PRO 1031 HD3 -0.01 0.15 0.04 -0.04 3.65 3.79 1p0fA1 LYS 1032 H -0.03 0.05 0.02 -0.55 8.42 7.91 1p0fA1 LYS 1032 HA -0.03 0.19 0.64 -0.75 4.32 4.36 1p0fA1 LYS 1032 HB2 -0.02 -0.01 0.02 -0.04 1.87 1.82 1p0fA1 LYS 1032 HB3 -0.02 -0.13 0.16 -0.04 1.79 1.76 1p0fA1 LYS 1032 HG2 -0.03 0.06 -0.07 -0.04 1.46 1.38 1p0fA1 LYS 1032 HG3 -0.03 0.07 -0.09 -0.04 1.46 1.37 1p0fA1 LYS 1032 HD2 -0.02 -0.07 -0.06 -0.04 1.69 1.50 1p0fA1 LYS 1032 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1p0fA1 LYS 1032 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.89 1p0fA1 LYS 1032 HE3 -0.03 0.04 -0.11 -0.04 2.99 2.85 1p0fA1 ALA 1033 H -0.03 0.13 0.12 -0.55 8.40 8.07 1p0fA1 ALA 1033 HA -0.15 0.03 0.47 -0.75 4.34 3.94 1p0fA1 ALA 1033 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 1p0fA1 HIS 1034 H -0.35 0.64 0.17 -0.55 8.41 8.34 1p0fA1 HIS 1034 HA -0.01 0.01 0.28 -0.75 4.63 4.16 1p0fA1 HIS 1034 HB2 -0.02 0.15 -0.10 -0.04 3.26 3.26 1p0fA1 HIS 1034 HB3 -0.01 -0.13 0.22 -0.04 3.20 3.23 1p0fA1 HIS 1034 HD2 -0.01 -0.01 -0.16 -0.04 6.97 6.74 1p0fA1 HIS 1034 HE1 -0.01 0.09 0.03 -0.04 7.75 7.82 1p0fA1 GLU 1035 H -0.02 0.30 -0.08 -0.55 8.60 8.26 1p0fA1 GLU 1035 HA 0.01 0.17 0.97 -0.75 4.29 4.68 1p0fA1 GLU 1035 HB2 -0.02 -0.02 -0.09 -0.04 2.09 1.92 1p0fA1 GLU 1035 HB3 -0.02 0.03 -0.06 -0.04 1.99 1.89 1p0fA1 GLU 1035 HG2 0.00 -0.01 -0.23 -0.04 2.34 2.06 1p0fA1 GLU 1035 HG3 0.01 0.27 -0.58 -0.04 2.34 2.00 1p0fA1 VAL 1036 H 0.00 0.75 0.28 -0.55 8.24 8.72 1p0fA1 VAL 1036 HA 0.01 0.16 1.02 -0.75 4.13 4.57 1p0fA1 VAL 1036 HB 0.01 0.01 -0.08 -0.04 2.12 2.02 1p0fA1 VAL 1036 HG13 0.02 0.01 -0.28 -0.04 0.97 0.68 1p0fA1 VAL 1036 HG23 0.01 -0.02 -0.32 -0.04 0.95 0.58 1p0fA1 ARG 1037 H 0.02 0.59 0.30 -0.55 8.46 8.82 1p0fA1 ARG 1037 HA 0.05 0.29 1.07 -0.75 4.34 4.99 1p0fA1 ARG 1037 HB2 0.02 -0.01 0.00 -0.04 1.90 1.88 1p0fA1 ARG 1037 HB3 0.05 -0.11 0.15 -0.04 1.80 1.85 1p0fA1 ARG 1037 HG2 0.19 -0.08 -0.23 -0.04 1.67 1.51 1p0fA1 ARG 1037 HG3 0.13 0.14 -0.10 -0.04 1.67 1.80 1p0fA1 ARG 1037 HD2 0.02 -0.01 -0.21 -0.04 3.22 2.98 1p0fA1 ARG 1037 HD3 0.01 0.16 -0.16 -0.04 3.22 3.18 1p0fA1 ILE 1038 H 0.10 0.85 0.35 -0.55 8.25 8.99 1p0fA1 ILE 1038 HA 0.06 0.11 1.04 -0.75 4.18 4.64 1p0fA1 ILE 1038 HB 0.05 0.01 -0.10 -0.04 1.89 1.81 1p0fA1 ILE 1038 HG12 0.03 -0.01 -0.41 -0.04 1.49 1.05 1p0fA1 ILE 1038 HG13 0.04 -0.05 -0.59 -0.04 1.21 0.57 1p0fA1 ILE 1038 HG23 0.00 -0.00 -0.52 -0.04 0.93 0.37 1p0fA1 ILE 1038 HD13 0.02 -0.00 -0.30 -0.04 0.88 0.56 1p0fA1 LYS 1039 H -0.00 0.68 0.31 -0.55 8.42 8.86 1p0fA1 LYS 1039 HA -0.74 0.23 0.88 -0.75 4.32 3.93 1p0fA1 LYS 1039 HB2 -0.08 -0.04 0.12 -0.04 1.87 1.83 1p0fA1 LYS 1039 HB3 -0.08 -0.03 0.24 -0.04 1.79 1.88 1p0fA1 LYS 1039 HG2 -0.22 0.09 -0.16 -0.04 1.46 1.13 1p0fA1 LYS 1039 HG3 -0.77 0.02 0.08 -0.04 1.46 0.75 1p0fA1 LYS 1039 HD2 0.07 -0.02 0.02 -0.04 1.69 1.72 1p0fA1 LYS 1039 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 1p0fA1 LYS 1039 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.96 1p0fA1 LYS 1039 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1p0fA1 ILE 1040 H -0.13 0.54 0.20 -0.55 8.25 8.30 1p0fA1 ILE 1040 HA -0.04 -0.01 0.55 -0.75 4.18 3.92 1p0fA1 ILE 1040 HB 0.28 0.06 0.11 -0.04 1.89 2.30 1p0fA1 ILE 1040 HG12 0.06 0.03 -0.16 -0.04 1.49 1.39 1p0fA1 ILE 1040 HG13 0.15 0.08 -0.05 -0.04 1.21 1.35 1p0fA1 ILE 1040 HG23 -0.18 -0.02 -0.16 -0.04 0.93 0.52 1p0fA1 ILE 1040 HD13 0.03 -0.03 -0.24 -0.04 0.88 0.60 1p0fA1 LEU 1041 H -0.09 0.56 0.60 -0.55 8.37 8.89 1p0fA1 LEU 1041 HA -0.05 0.15 0.86 -0.75 4.35 4.55 1p0fA1 LEU 1041 HB2 -0.06 0.08 0.09 -0.04 1.64 1.70 1p0fA1 LEU 1041 HB3 -0.05 -0.05 0.06 -0.04 1.64 1.55 1p0fA1 LEU 1041 HG -0.04 -0.01 0.01 -0.04 1.64 1.55 1p0fA1 LEU 1041 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.78 1p0fA1 LEU 1041 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 1p0fA1 ALA 1042 H -0.21 0.39 0.37 -0.55 8.40 8.41 1p0fA1 ALA 1042 HA -0.44 0.23 0.75 -0.75 4.34 4.13 1p0fA1 ALA 1042 HB3 -0.12 0.01 0.03 -0.04 1.41 1.29 1p0fA1 SER 1043 H -0.27 0.48 0.34 -0.55 8.46 8.47 1p0fA1 SER 1043 HA -0.07 0.26 1.13 -0.75 4.49 5.06 1p0fA1 SER 1043 HB2 -0.04 0.11 -0.09 -0.04 3.95 3.89 1p0fA1 SER 1043 HB3 0.05 -0.08 0.01 -0.04 3.93 3.88 1p0fA1 GLY 1044 H -0.01 0.67 0.34 -0.55 8.43 8.87 1p0fA1 GLY 1044 HA2 -0.02 0.22 1.01 -0.51 4.01 4.71 1p0fA1 GLY 1044 HA3 -0.03 -0.05 0.33 -0.51 4.01 3.76 1p0fA1 ILE 1045 H -0.04 0.52 0.28 -0.55 8.25 8.46 1p0fA1 ILE 1045 HA 0.14 0.08 0.89 -0.75 4.18 4.55 1p0fA1 ILE 1045 HB -0.17 0.02 0.13 -0.04 1.89 1.83 1p0fA1 ILE 1045 HG12 -0.22 0.04 -0.08 -0.04 1.49 1.19 1p0fA1 ILE 1045 HG13 -0.17 0.02 -0.12 -0.04 1.21 0.90 1p0fA1 ILE 1045 HG23 -0.66 -0.01 -0.22 -0.04 0.93 0.00 1p0fA1 ILE 1045 HD13 -0.07 -0.03 -0.30 -0.04 0.88 0.44 1p0fA1 CYS 1046 H -0.02 0.11 0.14 -0.55 8.50 8.19 1p0fA1 CYS 1046 HA -0.05 0.25 0.94 -0.75 4.58 4.97 1p0fA1 CYS 1046 HB2 -0.17 0.07 -0.00 -0.04 2.97 2.82 1p0fA1 CYS 1046 HB3 -0.07 -0.04 0.10 -0.04 2.97 2.92 1p0fA1 GLY 1047 H 0.00 0.18 0.22 -0.55 8.43 8.29 1p0fA1 GLY 1047 HA2 -0.01 0.16 0.43 -0.51 4.01 4.08 1p0fA1 GLY 1047 HA3 0.02 0.13 0.38 -0.51 4.01 4.03 1p0fA1 SER 1048 H 0.07 0.01 -0.28 -0.55 8.46 7.71 1p0fA1 SER 1048 HA 0.03 0.17 0.43 -0.75 4.49 4.37 1p0fA1 SER 1048 HB2 0.09 -0.10 0.00 -0.04 3.95 3.90 1p0fA1 SER 1048 HB3 -0.11 0.12 -0.02 -0.04 3.93 3.88 1p0fA1 ASP 1049 H 0.14 0.16 -0.24 -0.55 8.40 7.91 1p0fA1 ASP 1049 HA 0.13 0.08 0.44 -0.75 4.63 4.52 1p0fA1 ASP 1049 HB2 0.14 0.18 0.16 -0.04 2.71 3.15 1p0fA1 ASP 1049 HB3 0.51 0.05 0.04 -0.04 2.70 3.27 1p0fA1 SER 1050 H 0.09 0.27 -0.18 -0.55 8.46 8.09 1p0fA1 SER 1050 HA 0.49 0.05 0.41 -0.75 4.49 4.68 1p0fA1 SER 1050 HB2 0.03 -0.05 0.08 -0.04 3.95 3.98 1p0fA1 SER 1050 HB3 0.07 0.14 0.17 -0.04 3.93 4.26 1p0fA1 SER 1051 H 0.09 0.41 -0.15 -0.55 8.46 8.27 1p0fA1 SER 1051 HA 0.08 0.05 0.39 -0.75 4.49 4.26 1p0fA1 SER 1051 HB2 0.04 0.04 0.15 -0.04 3.95 4.14 1p0fA1 SER 1051 HB3 0.04 -0.03 -0.05 -0.04 3.93 3.86 1p0fA1 VAL 1052 H 0.08 0.40 -0.25 -0.55 8.24 7.92 1p0fA1 VAL 1052 HA 0.05 0.32 0.51 -0.75 4.13 4.26 1p0fA1 VAL 1052 HB 0.05 0.02 0.14 -0.04 2.12 2.29 1p0fA1 VAL 1052 HG13 -0.06 0.02 -0.18 -0.04 0.97 0.70 1p0fA1 VAL 1052 HG23 -0.05 0.06 0.00 -0.04 0.95 0.92 1p0fA1 LEU 1053 H 0.15 0.35 -0.12 -0.55 8.37 8.19 1p0fA1 LEU 1053 HA 0.16 0.06 0.41 -0.75 4.35 4.23 1p0fA1 LEU 1053 HB2 0.15 0.10 0.20 -0.04 1.64 2.05 1p0fA1 LEU 1053 HB3 0.03 -0.05 0.00 -0.04 1.64 1.58 1p0fA1 LEU 1053 HG 0.08 -0.03 0.04 -0.04 1.64 1.68 1p0fA1 LEU 1053 HD13 -0.30 -0.03 -0.02 -0.04 0.93 0.54 1p0fA1 LEU 1053 HD23 0.07 -0.01 0.05 -0.04 0.89 0.96 1p0fA1 LYS 1054 H 0.06 0.34 -0.33 -0.55 8.42 7.93 1p0fA1 LYS 1054 HA -0.15 0.10 0.72 -0.75 4.32 4.23 1p0fA1 LYS 1054 HB2 0.08 -0.03 0.08 -0.04 1.87 1.96 1p0fA1 LYS 1054 HB3 0.13 -0.02 0.15 -0.04 1.79 2.02 1p0fA1 LYS 1054 HG2 0.13 -0.01 -0.05 -0.04 1.46 1.49 1p0fA1 LYS 1054 HG3 0.11 0.15 -0.01 -0.04 1.46 1.67 1p0fA1 LYS 1054 HD2 0.11 0.00 -0.00 -0.04 1.69 1.76 1p0fA1 LYS 1054 HD3 0.11 -0.02 -0.04 -0.04 1.68 1.69 1p0fA1 LYS 1054 HE2 0.09 0.00 -0.03 -0.04 2.99 3.01 1p0fA1 LYS 1054 HE3 0.08 -0.02 -0.04 -0.04 2.99 2.97 1p0fA1 GLU 1055 H -0.00 0.44 -0.51 -0.55 8.60 7.98 1p0fA1 GLU 1055 HA 0.06 0.15 0.25 -0.75 4.29 4.00 1p0fA1 GLU 1055 HB2 0.10 0.16 0.02 -0.04 2.09 2.32 1p0fA1 GLU 1055 HB3 0.06 -0.06 0.15 -0.04 1.99 2.10 1p0fA1 GLU 1055 HG2 -0.06 0.07 -0.02 -0.04 2.34 2.29 1p0fA1 GLU 1055 HG3 -0.38 -0.03 -0.30 -0.04 2.34 1.60 1p0fA1 ILE 1056 H 0.05 0.49 -0.16 -0.55 8.25 8.08 1p0fA1 ILE 1056 HA 0.05 0.03 0.54 -0.75 4.18 4.05 1p0fA1 ILE 1056 HB 0.05 -0.10 0.06 -0.04 1.89 1.86 1p0fA1 ILE 1056 HG12 0.06 -0.02 -0.02 -0.04 1.49 1.47 1p0fA1 ILE 1056 HG13 0.07 0.08 -0.10 -0.04 1.21 1.22 1p0fA1 ILE 1056 HG23 0.04 -0.02 -0.26 -0.04 0.93 0.65 1p0fA1 ILE 1056 HD13 0.06 -0.03 0.01 -0.04 0.88 0.88 1p0fA1 ILE 1057 H 0.04 0.25 -0.26 -0.55 8.25 7.73 1p0fA1 ILE 1057 HA 0.02 0.22 0.77 -0.75 4.18 4.44 1p0fA1 ILE 1057 HB 0.00 -0.11 -0.08 -0.04 1.89 1.66 1p0fA1 ILE 1057 HG12 0.01 0.11 -0.10 -0.04 1.49 1.46 1p0fA1 ILE 1057 HG13 0.02 -0.08 -0.29 -0.04 1.21 0.81 1p0fA1 ILE 1057 HG23 -0.03 0.04 -0.12 -0.04 0.93 0.79 1p0fA1 ILE 1057 HD13 -0.02 -0.01 -0.00 -0.04 0.88 0.80 1p0fA1 PRO 1058 HA 0.05 0.07 0.41 -0.51 4.44 4.45 1p0fA1 PRO 1058 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 1p0fA1 PRO 1058 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 1p0fA1 PRO 1058 HG2 0.02 0.03 0.06 -0.04 2.03 2.09 1p0fA1 PRO 1058 HG3 0.03 0.07 0.01 -0.04 2.03 2.09 1p0fA1 PRO 1058 HD2 0.01 0.07 0.17 -0.04 3.68 3.88 1p0fA1 PRO 1058 HD3 0.02 0.26 0.16 -0.04 3.65 4.06 1p0fA1 SER 1059 H 0.06 0.29 0.19 -0.55 8.46 8.46 1p0fA1 SER 1059 HA -0.11 0.03 0.43 -0.75 4.49 4.08 1p0fA1 SER 1059 HB2 -0.15 0.06 -0.04 -0.04 3.95 3.78 1p0fA1 SER 1059 HB3 -0.25 -0.01 -0.15 -0.04 3.93 3.48 1p0fA1 LYS 1060 H -0.27 0.10 0.10 -0.55 8.42 7.80 1p0fA1 LYS 1060 HA -0.05 0.09 0.65 -0.75 4.32 4.26 1p0fA1 LYS 1060 HB2 -0.90 -0.04 0.01 -0.04 1.87 0.90 1p0fA1 LYS 1060 HB3 -0.77 0.08 0.06 -0.04 1.79 1.12 1p0fA1 LYS 1060 HG2 -0.25 -0.03 0.03 -0.04 1.46 1.17 1p0fA1 LYS 1060 HG3 -0.30 0.03 0.03 -0.04 1.46 1.17 1p0fA1 LYS 1060 HD2 -0.98 0.07 -0.03 -0.04 1.69 0.71 1p0fA1 LYS 1060 HD3 -0.78 -0.03 0.02 -0.04 1.68 0.84 1p0fA1 LYS 1060 HE2 -0.13 -0.08 0.02 -0.04 2.99 2.76 1p0fA1 LYS 1060 HE3 -0.17 0.18 0.09 -0.04 2.99 3.05 1p0fA1 PHE 1061 H 0.23 0.25 0.21 -0.55 8.34 8.48 1p0fA1 PHE 1061 HA 0.08 0.04 0.49 -0.75 4.62 4.48 1p0fA1 PHE 1061 HB2 0.07 -0.03 0.04 -0.04 3.15 3.19 1p0fA1 PHE 1061 HB3 0.09 0.19 -0.09 -0.04 3.06 3.21 1p0fA1 PHE 1061 HD2 0.00 0.05 -0.33 -0.04 7.28 6.96 1p0fA1 PHE 1061 HE2 -0.03 -0.02 -0.18 -0.04 7.38 7.10 1p0fA1 PHE 1061 HZ -0.05 0.13 -0.15 -0.04 7.32 7.20 1p0fA1 PRO 1062 HA 0.19 0.28 0.47 -0.51 4.44 4.87 1p0fA1 PRO 1062 HB2 -0.54 -0.07 -0.11 -0.04 2.28 1.52 1p0fA1 PRO 1062 HB3 0.14 0.02 0.14 -0.04 2.02 2.28 1p0fA1 PRO 1062 HG2 -0.06 -0.05 0.10 -0.04 2.03 1.98 1p0fA1 PRO 1062 HG3 0.16 0.03 0.04 -0.04 2.03 2.22 1p0fA1 PRO 1062 HD2 0.23 0.14 0.42 -0.04 3.68 4.42 1p0fA1 PRO 1062 HD3 0.30 0.08 0.27 -0.04 3.65 4.26 1p0fA1 VAL 1063 H -0.14 0.53 0.26 -0.55 8.24 8.33 1p0fA1 VAL 1063 HA -0.07 0.28 0.81 -0.75 4.13 4.39 1p0fA1 VAL 1063 HB -0.24 0.28 -0.24 -0.04 2.12 1.88 1p0fA1 VAL 1063 HG13 -0.55 -0.04 -0.11 -0.04 0.97 0.23 1p0fA1 VAL 1063 HG23 -0.14 -0.03 -0.45 -0.04 0.95 0.30 1p0fA1 ILE 1064 H -0.11 0.62 0.18 -0.55 8.25 8.38 1p0fA1 ILE 1064 HA -0.15 0.15 0.95 -0.75 4.18 4.39 1p0fA1 ILE 1064 HB -0.31 0.01 0.15 -0.04 1.89 1.70 1p0fA1 ILE 1064 HG12 -0.33 0.05 -0.15 -0.04 1.49 1.02 1p0fA1 ILE 1064 HG13 -0.37 -0.02 -0.22 -0.04 1.21 0.56 1p0fA1 ILE 1064 HG23 -0.19 0.05 -0.15 -0.04 0.93 0.59 1p0fA1 ILE 1064 HD13 -1.04 -0.00 -0.15 -0.04 0.88 -0.36 1p0fA1 LEU 1065 H 0.01 0.17 0.10 -0.55 8.37 8.10 1p0fA1 LEU 1065 HA -0.18 0.17 0.61 -0.75 4.35 4.19 1p0fA1 LEU 1065 HB2 0.16 0.01 0.07 -0.04 1.64 1.84 1p0fA1 LEU 1065 HB3 -0.09 -0.22 0.18 -0.04 1.64 1.47 1p0fA1 LEU 1065 HG -0.03 0.06 -0.14 -0.04 1.64 1.49 1p0fA1 LEU 1065 HD13 0.15 0.03 -0.01 -0.04 0.93 1.06 1p0fA1 LEU 1065 HD23 -0.11 0.03 -0.13 -0.04 0.89 0.63 1p0fA1 GLY 1066 H -0.45 0.09 0.08 -0.55 8.43 7.62 1p0fA1 GLY 1066 HA2 -0.84 -0.01 0.44 -0.51 4.01 3.09 1p0fA1 GLY 1066 HA3 -1.19 0.12 0.71 -0.51 4.01 3.14 1p0fA1 HIS 1067 H -0.41 0.07 0.16 -0.55 8.41 7.68 1p0fA1 HIS 1067 HA -0.07 0.19 0.54 -0.75 4.63 4.54 1p0fA1 HIS 1067 HB2 -0.11 0.10 0.15 -0.04 3.26 3.36 1p0fA1 HIS 1067 HB3 -0.15 0.10 -0.14 -0.04 3.20 2.97 1p0fA1 HIS 1067 HD2 -0.88 0.10 -0.04 -0.04 6.97 6.10 1p0fA1 HIS 1067 HE1 -0.13 -0.17 -0.06 -0.04 7.75 7.35 1p0fA1 GLU 1068 H -0.18 0.08 0.05 -0.55 8.60 8.00 1p0fA1 GLU 1068 HA -0.02 0.26 0.78 -0.75 4.29 4.56 1p0fA1 GLU 1068 HB2 -0.34 -0.11 -0.13 -0.04 2.09 1.46 1p0fA1 GLU 1068 HB3 -0.12 -0.04 0.20 -0.04 1.99 2.00 1p0fA1 GLU 1068 HG2 -0.02 0.23 -0.16 -0.04 2.34 2.35 1p0fA1 GLU 1068 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.26 1p0fA1 ALA 1069 H 0.01 0.36 0.17 -0.55 8.40 8.39 1p0fA1 ALA 1069 HA -0.04 0.04 0.78 -0.75 4.34 4.37 1p0fA1 ALA 1069 HB3 -0.03 0.02 -0.01 -0.04 1.41 1.35 1p0fA1 VAL 1070 H -0.07 0.53 0.44 -0.55 8.24 8.60 1p0fA1 VAL 1070 HA -0.01 0.33 0.96 -0.75 4.13 4.65 1p0fA1 VAL 1070 HB -0.02 -0.09 -0.19 -0.04 2.12 1.78 1p0fA1 VAL 1070 HG13 -0.05 -0.02 0.06 -0.04 0.97 0.93 1p0fA1 VAL 1070 HG23 -0.01 0.05 -0.06 -0.04 0.95 0.88 1p0fA1 GLY 1071 H -0.01 0.72 0.37 -0.55 8.43 8.97 1p0fA1 GLY 1071 HA2 -0.04 0.02 0.74 -0.51 4.01 4.22 1p0fA1 GLY 1071 HA3 -0.03 0.06 0.36 -0.51 4.01 3.89 1p0fA1 VAL 1072 H -0.02 0.63 0.31 -0.55 8.24 8.61 1p0fA1 VAL 1072 HA 0.00 0.31 1.04 -0.75 4.13 4.73 1p0fA1 VAL 1072 HB -0.00 0.01 -0.08 -0.04 2.12 2.01 1p0fA1 VAL 1072 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.95 1p0fA1 VAL 1072 HG23 0.01 0.07 -0.22 -0.04 0.95 0.77 1p0fA1 VAL 1073 H 0.01 0.68 0.15 -0.55 8.24 8.53 1p0fA1 VAL 1073 HA 0.04 0.07 0.48 -0.75 4.13 3.96 1p0fA1 VAL 1073 HB 0.02 -0.01 0.07 -0.04 2.12 2.16 1p0fA1 VAL 1073 HG13 0.02 -0.01 -0.42 -0.04 0.97 0.53 1p0fA1 VAL 1073 HG23 0.02 0.03 -0.17 -0.04 0.95 0.79 1p0fA1 GLU 1074 H 0.08 0.65 0.50 -0.55 8.60 9.28 1p0fA1 GLU 1074 HA 0.08 0.12 0.78 -0.75 4.29 4.51 1p0fA1 GLU 1074 HB2 0.24 -0.01 0.05 -0.04 2.09 2.32 1p0fA1 GLU 1074 HB3 0.17 0.08 0.03 -0.04 1.99 2.23 1p0fA1 GLU 1074 HG2 0.09 -0.04 0.03 -0.04 2.34 2.38 1p0fA1 GLU 1074 HG3 0.18 0.01 -0.06 -0.04 2.34 2.42 1p0fA1 SER 1075 H 0.05 0.39 0.29 -0.55 8.46 8.65 1p0fA1 SER 1075 HA 0.02 0.11 0.50 -0.75 4.49 4.36 1p0fA1 SER 1075 HB2 0.00 0.02 0.16 -0.04 3.95 4.09 1p0fA1 SER 1075 HB3 0.01 0.11 -0.15 -0.04 3.93 3.86 1p0fA1 ILE 1076 H -0.00 0.24 0.21 -0.55 8.25 8.15 1p0fA1 ILE 1076 HA -0.00 0.14 1.15 -0.75 4.18 4.71 1p0fA1 ILE 1076 HB -0.01 0.02 0.09 -0.04 1.89 1.95 1p0fA1 ILE 1076 HG12 -0.00 -0.10 0.09 -0.04 1.49 1.44 1p0fA1 ILE 1076 HG13 -0.02 0.04 -0.04 -0.04 1.21 1.16 1p0fA1 ILE 1076 HG23 0.01 0.02 -0.28 -0.04 0.93 0.64 1p0fA1 ILE 1076 HD13 -0.01 0.05 0.04 -0.04 0.88 0.92 1p0fA1 GLY 1077 H -0.02 0.61 0.30 -0.55 8.43 8.78 1p0fA1 GLY 1077 HA2 -0.04 0.18 0.47 -0.51 4.01 4.11 1p0fA1 GLY 1077 HA3 -0.05 0.29 0.20 -0.51 4.01 3.93 1p0fA1 ALA 1078 H -0.08 0.12 -0.02 -0.55 8.40 7.87 1p0fA1 ALA 1078 HA -0.08 0.12 0.47 -0.75 4.34 4.09 1p0fA1 ALA 1078 HB3 -0.09 0.01 0.11 -0.04 1.41 1.40 1p0fA1 GLY 1079 H -0.10 0.20 0.18 -0.55 8.43 8.17 1p0fA1 GLY 1079 HA2 -0.07 0.05 0.34 -0.51 4.01 3.82 1p0fA1 GLY 1079 HA3 -0.36 0.06 0.47 -0.51 4.01 3.67 1p0fA1 VAL 1080 H -0.10 0.35 -0.36 -0.55 8.24 7.58 1p0fA1 VAL 1080 HA 0.06 -0.02 0.55 -0.75 4.13 3.96 1p0fA1 VAL 1080 HB -0.02 0.13 0.09 -0.04 2.12 2.28 1p0fA1 VAL 1080 HG13 0.02 0.00 -0.13 -0.04 0.97 0.82 1p0fA1 VAL 1080 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.84 1p0fA1 THR 1081 H 0.04 -0.02 0.27 -0.55 8.28 8.02 1p0fA1 THR 1081 HA 0.01 0.28 0.96 -0.75 4.39 4.89 1p0fA1 THR 1081 HB 0.01 0.01 0.07 -0.04 4.32 4.37 1p0fA1 THR 1081 HG23 0.02 0.04 -0.20 -0.04 1.22 1.04 1p0fA1 CYS 1082 H 0.02 -0.06 0.17 -0.55 8.50 8.08 1p0fA1 CYS 1082 HA 0.01 0.15 0.50 -0.75 4.58 4.49 1p0fA1 CYS 1082 HB2 0.01 0.03 0.11 -0.04 2.97 3.08 1p0fA1 CYS 1082 HB3 0.02 -0.02 0.14 -0.04 2.97 3.06 1p0fA1 VAL 1083 H 0.01 0.11 -0.19 -0.55 8.24 7.63 1p0fA1 VAL 1083 HA 0.01 0.21 0.67 -0.75 4.13 4.26 1p0fA1 VAL 1083 HB 0.01 0.03 -0.06 -0.04 2.12 2.05 1p0fA1 VAL 1083 HG13 0.01 -0.01 -0.31 -0.04 0.97 0.63 1p0fA1 VAL 1083 HG23 0.01 -0.03 -0.25 -0.04 0.95 0.64 1p0fA1 LYS 1084 H 0.01 0.21 0.10 -0.55 8.42 8.19 1p0fA1 LYS 1084 HA 0.01 0.18 0.72 -0.75 4.32 4.47 1p0fA1 LYS 1084 HB2 0.00 0.05 0.07 -0.04 1.87 1.96 1p0fA1 LYS 1084 HB3 0.00 0.03 -0.19 -0.04 1.79 1.59 1p0fA1 LYS 1084 HG2 0.01 -0.11 -0.04 -0.04 1.46 1.28 1p0fA1 LYS 1084 HG3 0.01 0.21 -0.26 -0.04 1.46 1.38 1p0fA1 LYS 1084 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 1p0fA1 LYS 1084 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 1p0fA1 LYS 1084 HE2 0.00 0.06 -0.05 -0.04 2.99 2.97 1p0fA1 LYS 1084 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1p0fA1 PRO 1085 HA 0.02 0.06 0.21 -0.51 4.44 4.22 1p0fA1 PRO 1085 HB2 0.01 0.00 0.05 -0.04 2.28 2.31 1p0fA1 PRO 1085 HB3 0.02 0.19 -0.02 -0.04 2.02 2.17 1p0fA1 PRO 1085 HG2 0.01 0.05 0.08 -0.04 2.03 2.12 1p0fA1 PRO 1085 HG3 0.01 -0.08 -0.07 -0.04 2.03 1.85 1p0fA1 PRO 1085 HD2 0.01 0.13 0.16 -0.04 3.68 3.94 1p0fA1 PRO 1085 HD3 0.01 0.11 0.14 -0.04 3.65 3.87 1p0fA1 GLY 1086 H 0.02 0.64 0.27 -0.55 8.43 8.82 1p0fA1 GLY 1086 HA2 0.01 -0.00 0.38 -0.51 4.01 3.89 1p0fA1 GLY 1086 HA3 0.01 0.15 0.74 -0.51 4.01 4.40 1p0fA1 ASP 1087 H 0.01 0.46 -0.19 -0.55 8.40 8.13 1p0fA1 ASP 1087 HA 0.00 0.06 0.49 -0.75 4.63 4.43 1p0fA1 ASP 1087 HB2 0.01 -0.04 0.11 -0.04 2.71 2.75 1p0fA1 ASP 1087 HB3 0.00 0.07 0.00 -0.04 2.70 2.74 1p0fA1 LYS 1088 H -0.00 0.15 0.27 -0.55 8.42 8.29 1p0fA1 LYS 1088 HA -0.00 0.23 0.91 -0.75 4.32 4.70 1p0fA1 LYS 1088 HB2 -0.01 0.05 0.15 -0.04 1.87 2.03 1p0fA1 LYS 1088 HB3 -0.01 0.02 -0.00 -0.04 1.79 1.77 1p0fA1 LYS 1088 HG2 -0.01 -0.11 -0.18 -0.04 1.46 1.13 1p0fA1 LYS 1088 HG3 -0.01 0.12 0.11 -0.04 1.46 1.64 1p0fA1 LYS 1088 HD2 -0.01 0.05 -0.05 -0.04 1.69 1.63 1p0fA1 LYS 1088 HD3 -0.01 -0.06 -0.10 -0.04 1.68 1.48 1p0fA1 LYS 1088 HE2 -0.01 -0.10 -0.04 -0.04 2.99 2.79 1p0fA1 LYS 1088 HE3 -0.01 0.06 0.09 -0.04 2.99 3.09 1p0fA1 VAL 1089 H -0.00 0.73 0.35 -0.55 8.24 8.77 1p0fA1 VAL 1089 HA 0.00 0.23 0.93 -0.75 4.13 4.54 1p0fA1 VAL 1089 HB 0.01 -0.07 -0.19 -0.04 2.12 1.83 1p0fA1 VAL 1089 HG13 0.01 -0.02 -0.55 -0.04 0.97 0.37 1p0fA1 VAL 1089 HG23 0.01 -0.01 -0.40 -0.04 0.95 0.51 1p0fA1 ILE 1090 H 0.01 0.51 0.21 -0.55 8.25 8.43 1p0fA1 ILE 1090 HA 0.01 0.26 0.95 -0.75 4.18 4.64 1p0fA1 ILE 1090 HB 0.03 -0.06 0.08 -0.04 1.89 1.89 1p0fA1 ILE 1090 HG12 0.01 0.14 0.04 -0.04 1.49 1.63 1p0fA1 ILE 1090 HG13 0.01 -0.07 -0.35 -0.04 1.21 0.76 1p0fA1 ILE 1090 HG23 0.05 0.05 -0.11 -0.04 0.93 0.89 1p0fA1 ILE 1090 HD13 0.02 -0.04 -0.17 -0.04 0.88 0.65 1p0fA1 PRO 1091 HA 0.00 0.19 0.53 -0.51 4.44 4.65 1p0fA1 PRO 1091 HB2 0.04 -0.07 -0.14 -0.04 2.28 2.07 1p0fA1 PRO 1091 HB3 0.03 0.11 -0.05 -0.04 2.02 2.07 1p0fA1 PRO 1091 HG2 0.03 -0.01 -0.20 -0.04 2.03 1.81 1p0fA1 PRO 1091 HG3 0.02 0.04 -0.19 -0.04 2.03 1.86 1p0fA1 PRO 1091 HD2 0.02 0.08 0.09 -0.04 3.68 3.82 1p0fA1 PRO 1091 HD3 0.01 0.14 -0.09 -0.04 3.65 3.67 1p0fA1 LEU 1092 H -0.04 0.69 0.14 -0.55 8.37 8.61 1p0fA1 LEU 1092 HA -0.23 0.16 0.87 -0.75 4.35 4.40 1p0fA1 LEU 1092 HB2 -0.11 -0.12 -0.03 -0.04 1.64 1.34 1p0fA1 LEU 1092 HB3 -0.27 0.16 -0.07 -0.04 1.64 1.42 1p0fA1 LEU 1092 HG -0.05 0.02 -0.39 -0.04 1.64 1.18 1p0fA1 LEU 1092 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.66 1p0fA1 LEU 1092 HD23 -0.08 0.03 -0.15 -0.04 0.89 0.65 1p0fA1 PHE 1093 H -0.18 0.24 0.15 -0.55 8.34 8.00 1p0fA1 PHE 1093 HA -0.07 0.36 0.59 -0.75 4.62 4.74 1p0fA1 PHE 1093 HB2 -0.07 -0.07 0.17 -0.04 3.15 3.14 1p0fA1 PHE 1093 HB3 -0.01 0.02 0.13 -0.04 3.06 3.16 1p0fA1 PHE 1093 HD2 -0.05 0.12 0.03 -0.04 7.28 7.34 1p0fA1 PHE 1093 HE2 0.12 0.02 0.09 -0.04 7.38 7.57 1p0fA1 PHE 1093 HZ 0.26 -0.17 0.06 -0.04 7.32 7.43 1p0fA1 VAL 1094 H -0.76 0.12 -0.27 -0.55 8.24 6.79 1p0fA1 VAL 1094 HA -0.19 0.08 0.83 -0.75 4.13 4.10 1p0fA1 VAL 1094 HB -0.50 0.01 0.16 -0.04 2.12 1.75 1p0fA1 VAL 1094 HG13 -0.05 0.03 0.05 -0.04 0.97 0.96 1p0fA1 VAL 1094 HG23 -0.52 -0.03 -0.11 -0.04 0.95 0.25 1p0fA1 PRO 1095 HA -0.10 0.21 0.56 -0.51 4.44 4.59 1p0fA1 PRO 1095 HB2 -0.07 -0.08 -0.09 -0.04 2.28 2.00 1p0fA1 PRO 1095 HB3 -0.07 0.08 -0.08 -0.04 2.02 1.91 1p0fA1 PRO 1095 HG2 -0.11 -0.19 -0.21 -0.04 2.03 1.48 1p0fA1 PRO 1095 HG3 -0.09 0.15 -0.32 -0.04 2.03 1.74 1p0fA1 PRO 1095 HD2 -0.14 0.00 0.15 -0.04 3.68 3.64 1p0fA1 PRO 1095 HD3 -0.09 0.28 -0.09 -0.04 3.65 3.70 1p0fA1 GLN 1096 H -0.05 0.68 0.16 -0.55 8.47 8.71 1p0fA1 GLN 1096 HA -0.04 0.01 0.76 -0.75 4.36 4.34 1p0fA1 GLN 1096 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.12 1p0fA1 GLN 1096 HB3 -0.01 0.09 0.22 -0.04 2.02 2.28 1p0fA1 GLN 1096 HG2 -0.00 0.04 -0.04 -0.04 2.40 2.35 1p0fA1 GLN 1096 HG3 -0.00 -0.04 0.09 -0.04 2.39 2.40 1p0fA1 GLN 1096 HE21 0.03 0.01 0.04 -0.04 6.97 7.01 1p0fA1 GLN 1096 HE22 0.02 0.11 0.06 -0.04 7.69 7.84 1p0fA1 CYS 1097 H -0.05 0.04 0.07 -0.55 8.50 8.02 1p0fA1 CYS 1097 HA -0.04 0.19 0.57 -0.75 4.58 4.54 1p0fA1 CYS 1097 HB2 -0.05 0.13 0.12 -0.04 2.97 3.13 1p0fA1 CYS 1097 HB3 -0.05 0.00 0.10 -0.04 2.97 2.98 1p0fA1 GLY 1098 H -0.02 -0.04 -0.11 -0.55 8.43 7.71 1p0fA1 GLY 1098 HA2 -0.01 0.10 0.22 -0.51 4.01 3.81 1p0fA1 GLY 1098 HA3 -0.01 0.22 0.41 -0.51 4.01 4.12 1p0fA1 SER 1099 H -0.03 -0.19 -0.34 -0.55 8.46 7.36 1p0fA1 SER 1099 HA -0.01 0.36 0.98 -0.75 4.49 5.06 1p0fA1 SER 1099 HB2 -0.03 -0.09 -0.06 -0.04 3.95 3.73 1p0fA1 SER 1099 HB3 -0.02 0.03 0.03 -0.04 3.93 3.92 1p0fA1 CYS 1100 H -0.02 -0.18 0.05 -0.55 8.50 7.79 1p0fA1 CYS 1100 HA -0.02 0.28 0.57 -0.75 4.58 4.66 1p0fA1 CYS 1100 HB2 -0.02 0.07 0.20 -0.04 2.97 3.17 1p0fA1 CYS 1100 HB3 -0.03 0.08 0.12 -0.04 2.97 3.09 1p0fA1 ARG 1101 H -0.00 0.18 0.15 -0.55 8.46 8.23 1p0fA1 ARG 1101 HA 0.00 0.17 0.34 -0.75 4.34 4.10 1p0fA1 ARG 1101 HB2 0.01 0.06 0.13 -0.04 1.90 2.05 1p0fA1 ARG 1101 HB3 0.01 -0.07 0.13 -0.04 1.80 1.83 1p0fA1 ARG 1101 HG2 0.02 0.02 -0.26 -0.04 1.67 1.40 1p0fA1 ARG 1101 HG3 0.01 0.04 0.00 -0.04 1.67 1.68 1p0fA1 ARG 1101 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 1p0fA1 ARG 1101 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.17 1p0fA1 ALA 1102 H 0.01 -0.01 -0.18 -0.55 8.40 7.67 1p0fA1 ALA 1102 HA 0.04 0.15 0.28 -0.75 4.34 4.06 1p0fA1 ALA 1102 HB3 0.05 -0.06 -0.28 -0.04 1.41 1.07 1p0fA1 CYS 1103 H -0.00 -0.13 -0.37 -0.55 8.50 7.45 1p0fA1 CYS 1103 HA 0.01 0.21 0.40 -0.75 4.58 4.45 1p0fA1 CYS 1103 HB2 -0.01 -0.08 -0.08 -0.04 2.97 2.76 1p0fA1 CYS 1103 HB3 -0.01 0.12 -0.06 -0.04 2.97 2.98 1p0fA1 LYS 1104 H 0.00 0.37 -0.37 -0.55 8.42 7.86 1p0fA1 LYS 1104 HA 0.00 0.10 0.48 -0.75 4.32 4.15 1p0fA1 LYS 1104 HB2 0.00 0.03 -0.02 -0.04 1.87 1.84 1p0fA1 LYS 1104 HB3 0.00 -0.04 0.01 -0.04 1.79 1.72 1p0fA1 LYS 1104 HG2 -0.00 0.03 -0.07 -0.04 1.46 1.38 1p0fA1 LYS 1104 HG3 -0.00 -0.01 -0.34 -0.04 1.46 1.07 1p0fA1 LYS 1104 HD2 -0.00 -0.07 -0.17 -0.04 1.69 1.40 1p0fA1 LYS 1104 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.55 1p0fA1 LYS 1104 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1p0fA1 LYS 1104 HE3 -0.01 0.28 0.04 -0.04 2.99 3.26 1p0fA1 SER 1105 H 0.01 0.24 -0.46 -0.55 8.46 7.71 1p0fA1 SER 1105 HA 0.01 0.11 0.85 -0.75 4.49 4.71 1p0fA1 SER 1105 HB2 0.02 0.03 0.08 -0.04 3.95 4.04 1p0fA1 SER 1105 HB3 0.01 -0.12 0.02 -0.04 3.93 3.79 1p0fA1 SER 1106 H 0.01 0.15 0.16 -0.55 8.46 8.23 1p0fA1 SER 1106 HA 0.01 0.16 0.47 -0.75 4.49 4.37 1p0fA1 SER 1106 HB2 0.00 0.03 0.11 -0.04 3.95 4.06 1p0fA1 SER 1106 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 1p0fA1 ASN 1107 H 0.01 -0.02 -0.32 -0.55 8.53 7.64 1p0fA1 ASN 1107 HA -0.01 0.26 0.72 -0.75 4.76 4.97 1p0fA1 ASN 1107 HB2 -0.01 0.06 0.14 -0.04 2.88 3.03 1p0fA1 ASN 1107 HB3 -0.00 -0.02 0.03 -0.04 2.79 2.75 1p0fA1 ASN 1107 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 1p0fA1 ASN 1107 HD22 -0.00 0.05 0.00 -0.04 7.74 7.75 1p0fA1 SER 1108 H 0.02 0.48 -0.36 -0.55 8.46 8.04 1p0fA1 SER 1108 HA 0.03 0.12 0.67 -0.75 4.49 4.55 1p0fA1 SER 1108 HB2 0.04 0.10 -0.18 -0.04 3.95 3.87 1p0fA1 SER 1108 HB3 0.04 0.08 -0.01 -0.04 3.93 4.00 1p0fA1 ASN 1109 H 0.09 0.04 0.12 -0.55 8.53 8.24 1p0fA1 ASN 1109 HA 0.07 0.23 0.76 -0.75 4.76 5.06 1p0fA1 ASN 1109 HB2 0.12 0.03 -0.06 -0.04 2.88 2.94 1p0fA1 ASN 1109 HB3 0.08 0.20 -0.38 -0.04 2.79 2.65 1p0fA1 ASN 1109 HD21 0.21 0.16 -0.10 -0.04 7.03 7.26 1p0fA1 ASN 1109 HD22 0.25 0.59 -0.16 -0.04 7.74 8.38 1p0fA1 PHE 1110 H 0.21 0.06 0.01 -0.55 8.34 8.07 1p0fA1 PHE 1110 HA 0.00 0.15 0.53 -0.75 4.62 4.55 1p0fA1 PHE 1110 HB2 0.02 0.00 0.12 -0.04 3.15 3.24 1p0fA1 PHE 1110 HB3 0.01 -0.01 0.18 -0.04 3.06 3.20 1p0fA1 PHE 1110 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.24 1p0fA1 PHE 1110 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.33 1p0fA1 PHE 1110 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.20 1p0fA1 CYS 1111 H -0.07 0.61 0.12 -0.55 8.50 8.61 1p0fA1 CYS 1111 HA -0.08 -0.15 0.31 -0.75 4.58 3.91 1p0fA1 CYS 1111 HB2 -0.07 0.19 0.11 -0.04 2.97 3.16 1p0fA1 CYS 1111 HB3 -0.14 0.14 0.07 -0.04 2.97 3.01 1p0fA1 GLU 1112 H -0.10 -0.01 0.21 -0.55 8.60 8.16 1p0fA1 GLU 1112 HA -0.22 0.19 0.45 -0.75 4.29 3.95 1p0fA1 GLU 1112 HB2 -0.06 -0.04 0.10 -0.04 2.09 2.05 1p0fA1 GLU 1112 HB3 -0.06 0.11 0.19 -0.04 1.99 2.19 1p0fA1 GLU 1112 HG2 -0.03 0.17 0.10 -0.04 2.34 2.54 1p0fA1 GLU 1112 HG3 -0.04 -0.24 0.17 -0.04 2.34 2.19 1p0fA1 LYS 1113 H -0.13 -0.09 -0.58 -0.55 8.42 7.07 1p0fA1 LYS 1113 HA -0.08 0.21 0.64 -0.75 4.32 4.34 1p0fA1 LYS 1113 HB2 -0.08 -0.08 -0.05 -0.04 1.87 1.61 1p0fA1 LYS 1113 HB3 -0.07 0.05 0.09 -0.04 1.79 1.82 1p0fA1 LYS 1113 HG2 -0.06 -0.15 -0.05 -0.04 1.46 1.15 1p0fA1 LYS 1113 HG3 -0.06 -0.02 0.00 -0.04 1.46 1.35 1p0fA1 LYS 1113 HD2 -0.05 0.03 0.03 -0.04 1.69 1.66 1p0fA1 LYS 1113 HD3 -0.05 0.10 -0.05 -0.04 1.68 1.64 1p0fA1 LYS 1113 HE2 -0.04 -0.06 -0.04 -0.04 2.99 2.80 1p0fA1 LYS 1113 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.89 1p0fA1 ASN 1114 H -0.24 0.38 -0.27 -0.55 8.53 7.85 1p0fA1 ASN 1114 HA -0.11 0.11 0.45 -0.75 4.76 4.46 1p0fA1 ASN 1114 HB2 -0.13 -0.00 0.20 -0.04 2.88 2.90 1p0fA1 ASN 1114 HB3 -0.35 0.14 0.17 -0.04 2.79 2.71 1p0fA1 ASN 1114 HD21 -0.73 -0.04 -0.05 -0.04 7.03 6.17 1p0fA1 ASN 1114 HD22 -0.74 0.58 0.08 -0.04 7.74 7.62 1p0fA1 ASP 1115 H -0.03 0.24 0.18 -0.55 8.40 8.24 1p0fA1 ASP 1115 HA -0.03 0.19 0.85 -0.75 4.63 4.89 1p0fA1 ASP 1115 HB2 -0.02 0.16 0.05 -0.04 2.71 2.85 1p0fA1 ASP 1115 HB3 -0.01 -0.05 0.12 -0.04 2.70 2.72 1p0fA1 MET 1116 H 0.01 0.13 -0.17 -0.55 8.47 7.89 1p0fA1 MET 1116 HA 0.03 0.13 0.49 -0.75 4.52 4.42 1p0fA1 MET 1116 HB2 0.23 -0.00 0.04 -0.04 2.15 2.38 1p0fA1 MET 1116 HB3 0.15 0.09 0.04 -0.04 2.03 2.26 1p0fA1 MET 1116 HG2 0.10 0.02 0.03 -0.04 2.63 2.74 1p0fA1 MET 1116 HG3 0.12 -0.08 0.08 -0.04 2.56 2.64 1p0fA1 MET 1116 HE3 0.19 0.01 -0.02 -0.04 2.10 2.24 1p0fA1 GLY 1117 H 0.04 0.01 -0.25 -0.55 8.43 7.68 1p0fA1 GLY 1117 HA2 0.06 0.22 0.64 -0.51 4.01 4.43 1p0fA1 GLY 1117 HA3 0.06 0.02 0.23 -0.51 4.01 3.81 1p0fA1 ALA 1118 H -0.00 -0.01 -0.03 -0.55 8.40 7.81 1p0fA1 ALA 1118 HA -0.00 0.18 0.49 -0.75 4.34 4.25 1p0fA1 ALA 1118 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 1p0fA1 LYS 1119 H -0.01 0.17 -0.17 -0.55 8.42 7.85 1p0fA1 LYS 1119 HA -0.04 0.01 0.35 -0.75 4.32 3.88 1p0fA1 LYS 1119 HB2 -0.04 0.21 -0.25 -0.04 1.87 1.76 1p0fA1 LYS 1119 HB3 -0.07 -0.09 0.11 -0.04 1.79 1.70 1p0fA1 LYS 1119 HG2 -0.01 0.03 -0.44 -0.04 1.46 1.00 1p0fA1 LYS 1119 HG3 -0.02 0.02 -0.18 -0.04 1.46 1.24 1p0fA1 LYS 1119 HD2 -0.06 -0.03 0.05 -0.04 1.69 1.61 1p0fA1 LYS 1119 HD3 -0.03 0.01 0.10 -0.04 1.68 1.71 1p0fA1 LYS 1119 HE2 -0.00 0.24 0.12 -0.04 2.99 3.30 1p0fA1 LYS 1119 HE3 -0.02 0.13 0.03 -0.04 2.99 3.09 1p0fA1 THR 1120 H -0.02 -0.01 -0.10 -0.55 8.28 7.60 1p0fA1 THR 1120 HA -0.04 0.22 0.37 -0.75 4.39 4.19 1p0fA1 THR 1120 HB 0.02 0.07 0.01 -0.04 4.32 4.38 1p0fA1 THR 1120 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.14 1p0fA1 GLY 1121 H -0.02 -0.05 -0.13 -0.55 8.43 7.68 1p0fA1 GLY 1121 HA2 0.02 0.04 0.28 -0.51 4.01 3.84 1p0fA1 GLY 1121 HA3 0.01 0.17 0.42 -0.51 4.01 4.09 1p0fA1 LEU 1122 H 0.04 0.02 -0.28 -0.55 8.37 7.61 1p0fA1 LEU 1122 HA 0.06 0.16 0.76 -0.75 4.35 4.58 1p0fA1 LEU 1122 HB2 0.05 -0.04 -0.17 -0.04 1.64 1.45 1p0fA1 LEU 1122 HB3 0.04 -0.05 -0.16 -0.04 1.64 1.43 1p0fA1 LEU 1122 HG 0.27 0.18 -0.61 -0.04 1.64 1.44 1p0fA1 LEU 1122 HD13 0.13 0.02 -0.14 -0.04 0.93 0.90 1p0fA1 LEU 1122 HD23 0.05 -0.01 -0.32 -0.04 0.89 0.57 1p0fA1 MET 1123 H -0.02 0.60 0.21 -0.55 8.47 8.72 1p0fA1 MET 1123 HA -0.02 0.09 0.48 -0.75 4.52 4.31 1p0fA1 MET 1123 HB2 -0.03 -0.01 0.03 -0.04 2.15 2.09 1p0fA1 MET 1123 HB3 -0.03 -0.10 0.11 -0.04 2.03 1.96 1p0fA1 MET 1123 HG2 -0.09 0.09 0.11 -0.04 2.63 2.71 1p0fA1 MET 1123 HG3 -0.09 0.00 -0.07 -0.04 2.56 2.36 1p0fA1 MET 1123 HE3 -0.05 -0.02 -0.19 -0.04 2.10 1.79 1p0fA1 ALA 1124 H -0.01 0.14 0.13 -0.55 8.40 8.11 1p0fA1 ALA 1124 HA -0.01 0.12 0.37 -0.75 4.34 4.07 1p0fA1 ALA 1124 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1p0fA1 ASP 1125 H -0.01 0.03 -0.24 -0.55 8.40 7.63 1p0fA1 ASP 1125 HA -0.00 0.18 0.50 -0.75 4.63 4.55 1p0fA1 ASP 1125 HB2 -0.00 0.07 0.11 -0.04 2.71 2.84 1p0fA1 ASP 1125 HB3 -0.00 -0.02 0.03 -0.04 2.70 2.66 1p0fA1 MET 1126 H 0.00 0.43 -0.82 -0.55 8.47 7.54 1p0fA1 MET 1126 HA 0.02 0.06 0.18 -0.75 4.52 4.03 1p0fA1 MET 1126 HB2 0.01 0.15 -0.14 -0.04 2.15 2.13 1p0fA1 MET 1126 HB3 0.02 -0.02 0.19 -0.04 2.03 2.19 1p0fA1 MET 1126 HG2 0.01 0.06 -0.13 -0.04 2.63 2.52 1p0fA1 MET 1126 HG3 0.01 -0.03 -0.04 -0.04 2.56 2.47 1p0fA1 MET 1126 HE3 0.03 -0.00 -0.00 -0.04 2.10 2.09 1p0fA1 THR 1127 H -0.01 -0.02 -0.26 -0.55 8.28 7.44 1p0fA1 THR 1127 HA -0.01 0.27 0.80 -0.75 4.39 4.69 1p0fA1 THR 1127 HB -0.02 0.04 0.06 -0.04 4.32 4.36 1p0fA1 THR 1127 HG23 -0.01 0.07 -0.21 -0.04 1.22 1.04 1p0fA1 SER 1128 H -0.04 0.24 0.14 -0.55 8.46 8.25 1p0fA1 SER 1128 HA -0.08 0.08 1.00 -0.75 4.49 4.73 1p0fA1 SER 1128 HB2 -0.08 0.10 -0.03 -0.04 3.95 3.90 1p0fA1 SER 1128 HB3 -0.08 0.01 0.09 -0.04 3.93 3.91 1p0fA1 ARG 1129 H -0.30 0.17 0.17 -0.55 8.46 7.95 1p0fA1 ARG 1129 HA -0.12 0.19 0.70 -0.75 4.34 4.35 1p0fA1 ARG 1129 HB2 -0.56 0.02 0.03 -0.04 1.90 1.34 1p0fA1 ARG 1129 HB3 -0.21 0.07 0.08 -0.04 1.80 1.69 1p0fA1 ARG 1129 HG2 -0.18 -0.09 -0.13 -0.04 1.67 1.23 1p0fA1 ARG 1129 HG3 -0.19 -0.01 -0.09 -0.04 1.67 1.34 1p0fA1 ARG 1129 HD2 -0.09 0.17 -0.23 -0.04 3.22 3.03 1p0fA1 ARG 1129 HD3 -0.09 0.05 -0.16 -0.04 3.22 2.97 1p0fA1 PHE 1130 H -0.08 0.07 -0.04 -0.55 8.34 7.73 1p0fA1 PHE 1130 HA -0.02 0.36 1.02 -0.75 4.62 5.23 1p0fA1 PHE 1130 HB2 -0.07 0.15 0.13 -0.04 3.15 3.31 1p0fA1 PHE 1130 HB3 -0.06 -0.00 -0.08 -0.04 3.06 2.88 1p0fA1 PHE 1130 HD2 -0.02 0.14 -0.13 -0.04 7.28 7.22 1p0fA1 PHE 1130 HE2 0.01 0.09 0.00 -0.04 7.38 7.44 1p0fA1 PHE 1130 HZ 0.02 0.11 0.09 -0.04 7.32 7.50 1p0fA1 THR 1131 H 0.14 0.50 0.35 -0.55 8.28 8.72 1p0fA1 THR 1131 HA 0.05 0.37 0.93 -0.75 4.39 4.98 1p0fA1 THR 1131 HB 0.05 -0.07 0.05 -0.04 4.32 4.31 1p0fA1 THR 1131 HG23 0.05 -0.02 -0.26 -0.04 1.22 0.94 1p0fA1 CYS 1132 H 0.10 0.78 0.20 -0.55 8.50 9.02 1p0fA1 CYS 1132 HA 0.11 0.11 0.78 -0.75 4.58 4.82 1p0fA1 CYS 1132 HB2 0.01 0.00 -0.22 -0.04 2.97 2.72 1p0fA1 CYS 1132 HB3 0.08 0.04 -0.05 -0.04 2.97 2.99 1p0fA1 ARG 1133 H 0.13 0.21 0.16 -0.55 8.46 8.41 1p0fA1 ARG 1133 HA 0.06 0.03 0.35 -0.75 4.34 4.03 1p0fA1 ARG 1133 HB2 0.21 0.14 -0.16 -0.04 1.90 2.05 1p0fA1 ARG 1133 HB3 -0.04 0.03 0.23 -0.04 1.80 1.99 1p0fA1 ARG 1133 HG2 0.00 0.01 0.08 -0.04 1.67 1.72 1p0fA1 ARG 1133 HG3 0.17 -0.04 -0.00 -0.04 1.67 1.75 1p0fA1 ARG 1133 HD2 -0.48 0.02 -0.05 -0.04 3.22 2.67 1p0fA1 ARG 1133 HD3 -0.31 0.02 0.01 -0.04 3.22 2.90 1p0fA1 GLY 1134 H 0.08 0.01 -0.32 -0.55 8.43 7.65 1p0fA1 GLY 1134 HA2 0.04 -0.02 0.20 -0.51 4.01 3.72 1p0fA1 GLY 1134 HA3 0.04 0.08 0.35 -0.51 4.01 3.97 1p0fA1 LYS 1135 H 0.15 0.49 -0.46 -0.55 8.42 8.03 1p0fA1 LYS 1135 HA 0.06 0.22 0.98 -0.75 4.32 4.83 1p0fA1 LYS 1135 HB2 0.30 0.02 0.02 -0.04 1.87 2.16 1p0fA1 LYS 1135 HB3 0.14 0.10 0.03 -0.04 1.79 2.02 1p0fA1 LYS 1135 HG2 0.11 0.10 -0.16 -0.04 1.46 1.47 1p0fA1 LYS 1135 HG3 0.19 -0.05 -0.00 -0.04 1.46 1.57 1p0fA1 LYS 1135 HD2 0.09 0.02 0.05 -0.04 1.69 1.80 1p0fA1 LYS 1135 HD3 0.06 0.06 -0.02 -0.04 1.68 1.74 1p0fA1 LYS 1135 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.97 1p0fA1 LYS 1135 HE3 0.05 -0.02 0.01 -0.04 2.99 2.99 1p0fA1 PRO 1136 HA -0.02 0.22 0.65 -0.51 4.44 4.77 1p0fA1 PRO 1136 HB2 -0.18 0.03 0.06 -0.04 2.28 2.15 1p0fA1 PRO 1136 HB3 -0.08 -0.02 0.09 -0.04 2.02 1.97 1p0fA1 PRO 1136 HG2 -0.03 0.03 0.10 -0.04 2.03 2.08 1p0fA1 PRO 1136 HG3 -0.02 0.02 0.04 -0.04 2.03 2.04 1p0fA1 PRO 1136 HD2 -0.01 0.11 0.25 -0.04 3.68 3.99 1p0fA1 PRO 1136 HD3 0.02 0.18 0.28 -0.04 3.65 4.09 1p0fA1 ILE 1137 H -0.01 0.48 0.17 -0.55 8.25 8.34 1p0fA1 ILE 1137 HA -0.19 0.24 0.79 -0.75 4.18 4.27 1p0fA1 ILE 1137 HB -0.00 -0.11 -0.11 -0.04 1.89 1.63 1p0fA1 ILE 1137 HG12 -0.03 0.04 -0.29 -0.04 1.49 1.16 1p0fA1 ILE 1137 HG13 -0.20 -0.08 -0.28 -0.04 1.21 0.61 1p0fA1 ILE 1137 HG23 -0.26 0.03 -0.31 -0.04 0.93 0.35 1p0fA1 ILE 1137 HD13 -0.25 0.04 -0.34 -0.04 0.88 0.29 1p0fA1 TYR 1138 H -0.06 0.62 0.23 -0.55 8.29 8.53 1p0fA1 TYR 1138 HA 0.03 0.17 0.64 -0.75 4.56 4.64 1p0fA1 TYR 1138 HB2 -0.09 0.07 0.07 -0.04 3.06 3.06 1p0fA1 TYR 1138 HB3 -0.05 -0.05 0.19 -0.04 2.98 3.03 1p0fA1 TYR 1138 HD2 -0.01 0.15 -0.19 -0.04 7.15 7.06 1p0fA1 TYR 1138 HE2 0.03 0.05 -0.08 -0.04 6.85 6.82 1p0fA1 ASN 1139 H 0.16 0.44 0.21 -0.55 8.53 8.80 1p0fA1 ASN 1139 HA 0.15 0.23 0.91 -0.75 4.76 5.29 1p0fA1 ASN 1139 HB2 0.15 0.00 -0.09 -0.04 2.88 2.90 1p0fA1 ASN 1139 HB3 0.20 0.05 -0.06 -0.04 2.79 2.94 1p0fA1 ASN 1139 HD21 -0.00 -0.02 -0.31 -0.04 7.03 6.67 1p0fA1 ASN 1139 HD22 -0.01 0.18 -0.18 -0.04 7.74 7.69 1p0fA1 LEU 1140 H 0.03 0.24 -0.00 -0.55 8.37 8.08 1p0fA1 LEU 1140 HA -0.06 0.21 0.95 -0.75 4.35 4.69 1p0fA1 LEU 1140 HB2 -0.11 0.13 -0.08 -0.04 1.64 1.54 1p0fA1 LEU 1140 HB3 -0.09 -0.01 0.13 -0.04 1.64 1.64 1p0fA1 LEU 1140 HG -0.19 -0.01 -0.31 -0.04 1.64 1.09 1p0fA1 LEU 1140 HD13 -0.16 0.02 -0.03 -0.04 0.93 0.72 1p0fA1 LEU 1140 HD23 -0.17 -0.02 -0.12 -0.04 0.89 0.54 1p0fA1 MET 1141 H -0.04 0.25 0.09 -0.55 8.47 8.22 1p0fA1 MET 1141 HA -0.00 -0.02 0.32 -0.75 4.52 4.06 1p0fA1 MET 1141 HB2 -0.02 0.04 -0.09 -0.04 2.15 2.04 1p0fA1 MET 1141 HB3 0.10 0.17 0.28 -0.04 2.03 2.54 1p0fA1 MET 1141 HG2 -0.02 0.02 -0.02 -0.04 2.63 2.57 1p0fA1 MET 1141 HG3 -0.13 -0.04 -0.09 -0.04 2.56 2.26 1p0fA1 MET 1141 HE3 -0.78 -0.01 -0.09 -0.04 2.10 1.18 1p0fA1 GLY 1142 H 0.01 0.03 -0.38 -0.55 8.43 7.54 1p0fA1 GLY 1142 HA2 0.00 0.01 0.20 -0.51 4.01 3.71 1p0fA1 GLY 1142 HA3 -0.00 0.06 0.39 -0.51 4.01 3.95 1p0fA1 THR 1143 H 0.03 0.48 -0.48 -0.55 8.28 7.76 1p0fA1 THR 1143 HA 0.05 0.23 0.95 -0.75 4.39 4.86 1p0fA1 THR 1143 HB 0.06 -0.05 -0.13 -0.04 4.32 4.16 1p0fA1 THR 1143 HG23 0.08 0.05 -0.40 -0.04 1.22 0.92 1p0fA1 SER 1144 H 0.02 0.21 0.14 -0.55 8.46 8.28 1p0fA1 SER 1144 HA -0.07 0.09 0.26 -0.75 4.49 4.02 1p0fA1 SER 1144 HB2 0.29 0.35 0.44 -0.04 3.95 4.99 1p0fA1 SER 1144 HB3 0.04 -0.03 0.05 -0.04 3.93 3.95 1p0fA1 THR 1145 H -0.18 0.15 0.10 -0.55 8.28 7.81 1p0fA1 THR 1145 HA 0.10 0.37 0.88 -0.75 4.39 4.98 1p0fA1 THR 1145 HB 0.07 0.05 -0.04 -0.04 4.32 4.36 1p0fA1 THR 1145 HG23 0.02 0.03 -0.48 -0.04 1.22 0.74 1p0fA1 PHE 1146 H -0.01 0.52 0.05 -0.55 8.34 8.34 1p0fA1 PHE 1146 HA 0.17 0.08 0.57 -0.75 4.62 4.67 1p0fA1 PHE 1146 HB2 -0.01 0.13 0.16 -0.04 3.15 3.39 1p0fA1 PHE 1146 HB3 0.02 -0.08 0.21 -0.04 3.06 3.17 1p0fA1 PHE 1146 HD2 0.09 0.08 -0.20 -0.04 7.28 7.21 1p0fA1 PHE 1146 HE2 0.23 0.14 -0.05 -0.04 7.38 7.66 1p0fA1 PHE 1146 HZ 0.08 -0.12 0.06 -0.04 7.32 7.29 1p0fA1 THR 1147 H 0.26 0.58 -0.83 -0.55 8.28 7.74 1p0fA1 THR 1147 HA -0.06 0.08 0.73 -0.75 4.39 4.38 1p0fA1 THR 1147 HB -0.16 0.01 -0.20 -0.04 4.32 3.93 1p0fA1 THR 1147 HG23 0.08 -0.05 -0.38 -0.04 1.22 0.82 1p0fA1 GLU 1148 H -0.05 0.58 0.25 -0.55 8.60 8.83 1p0fA1 GLU 1148 HA -0.00 0.07 0.50 -0.75 4.29 4.10 1p0fA1 GLU 1148 HB2 0.10 -0.02 0.20 -0.04 2.09 2.33 1p0fA1 GLU 1148 HB3 0.02 0.03 0.11 -0.04 1.99 2.12 1p0fA1 GLU 1148 HG2 -0.19 -0.00 0.09 -0.04 2.34 2.20 1p0fA1 GLU 1148 HG3 -0.30 0.02 0.07 -0.04 2.34 2.09 1p0fA1 TYR 1149 H 0.21 0.13 -0.22 -0.55 8.29 7.86 1p0fA1 TYR 1149 HA 0.11 0.33 0.97 -0.75 4.56 5.21 1p0fA1 TYR 1149 HB2 0.09 -0.08 -0.09 -0.04 3.06 2.95 1p0fA1 TYR 1149 HB3 0.09 0.05 -0.12 -0.04 2.98 2.96 1p0fA1 TYR 1149 HD2 0.05 -0.08 -0.28 -0.04 7.15 6.80 1p0fA1 TYR 1149 HE2 0.03 -0.03 -0.06 -0.04 6.85 6.76 1p0fA1 THR 1150 H 0.19 0.54 0.30 -0.55 8.28 8.76 1p0fA1 THR 1150 HA 0.37 0.12 0.71 -0.75 4.39 4.83 1p0fA1 THR 1150 HB 0.24 0.04 -0.20 -0.04 4.32 4.36 1p0fA1 THR 1150 HG23 0.10 -0.04 -0.25 -0.04 1.22 0.99 1p0fA1 VAL 1151 H -0.09 0.25 0.15 -0.55 8.24 8.00 1p0fA1 VAL 1151 HA -0.00 0.29 1.06 -0.75 4.13 4.73 1p0fA1 VAL 1151 HB -0.20 -0.07 0.04 -0.04 2.12 1.84 1p0fA1 VAL 1151 HG13 -0.06 -0.02 -0.25 -0.04 0.97 0.60 1p0fA1 VAL 1151 HG23 -0.07 0.02 -0.26 -0.04 0.95 0.60 1p0fA1 VAL 1152 H -0.00 0.61 0.32 -0.55 8.24 8.62 1p0fA1 VAL 1152 HA -0.02 0.23 0.98 -0.75 4.13 4.56 1p0fA1 VAL 1152 HB 0.00 0.04 0.18 -0.04 2.12 2.30 1p0fA1 VAL 1152 HG13 0.03 0.03 -0.17 -0.04 0.97 0.81 1p0fA1 VAL 1152 HG23 0.01 0.02 -0.20 -0.04 0.95 0.74 1p0fA1 ALA 1153 H -0.01 0.20 0.23 -0.55 8.40 8.27 1p0fA1 ALA 1153 HA 0.01 0.23 0.69 -0.75 4.34 4.52 1p0fA1 ALA 1153 HB3 -0.01 0.00 0.16 -0.04 1.41 1.52 1p0fA1 ASP 1154 H 0.04 0.70 0.25 -0.55 8.40 8.85 1p0fA1 ASP 1154 HA 0.01 0.13 0.31 -0.75 4.63 4.33 1p0fA1 ASP 1154 HB2 0.04 -0.05 0.10 -0.04 2.71 2.76 1p0fA1 ASP 1154 HB3 0.05 -0.00 -0.15 -0.04 2.70 2.56 1p0fA1 ILE 1155 H -0.01 0.04 -0.51 -0.55 8.25 7.22 1p0fA1 ILE 1155 HA -0.02 0.29 0.80 -0.75 4.18 4.50 1p0fA1 ILE 1155 HB -0.04 -0.06 -0.12 -0.04 1.89 1.63 1p0fA1 ILE 1155 HG12 -0.03 -0.02 -0.02 -0.04 1.49 1.37 1p0fA1 ILE 1155 HG13 -0.04 0.06 -0.31 -0.04 1.21 0.88 1p0fA1 ILE 1155 HG23 -0.04 0.02 0.00 -0.04 0.93 0.87 1p0fA1 ILE 1155 HD13 -0.05 -0.02 -0.07 -0.04 0.88 0.70 1p0fA1 ALA 1156 H -0.01 0.53 -0.34 -0.55 8.40 8.02 1p0fA1 ALA 1156 HA -0.05 0.14 0.88 -0.75 4.34 4.56 1p0fA1 ALA 1156 HB3 -0.03 0.04 0.15 -0.04 1.41 1.54 1p0fA1 VAL 1157 H -0.01 0.27 -0.33 -0.55 8.24 7.61 1p0fA1 VAL 1157 HA -0.01 0.19 0.77 -0.75 4.13 4.34 1p0fA1 VAL 1157 HB 0.00 0.04 -0.34 -0.04 2.12 1.78 1p0fA1 VAL 1157 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.76 1p0fA1 VAL 1157 HG23 0.01 -0.01 -0.34 -0.04 0.95 0.57 1p0fA1 ALA 1158 H 0.00 0.46 0.11 -0.55 8.40 8.43 1p0fA1 ALA 1158 HA 0.01 0.17 0.92 -0.75 4.34 4.69 1p0fA1 ALA 1158 HB3 0.02 0.00 0.04 -0.04 1.41 1.42 1p0fA1 LYS 1159 H 0.01 0.17 0.10 -0.55 8.42 8.15 1p0fA1 LYS 1159 HA 0.00 0.21 0.68 -0.75 4.32 4.46 1p0fA1 LYS 1159 HB2 0.01 0.00 0.08 -0.04 1.87 1.91 1p0fA1 LYS 1159 HB3 0.01 -0.03 0.15 -0.04 1.79 1.87 1p0fA1 LYS 1159 HG2 0.00 0.04 -0.13 -0.04 1.46 1.34 1p0fA1 LYS 1159 HG3 0.00 0.01 0.09 -0.04 1.46 1.53 1p0fA1 LYS 1159 HD2 0.00 0.04 0.08 -0.04 1.69 1.78 1p0fA1 LYS 1159 HD3 0.00 -0.02 0.02 -0.04 1.68 1.65 1p0fA1 LYS 1159 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1p0fA1 LYS 1159 HE3 0.00 -0.05 0.04 -0.04 2.99 2.94 1p0fA1 ILE 1160 H 0.00 0.64 0.26 -0.55 8.25 8.60 1p0fA1 ILE 1160 HA -0.00 0.14 0.85 -0.75 4.18 4.42 1p0fA1 ILE 1160 HB -0.01 -0.12 0.08 -0.04 1.89 1.81 1p0fA1 ILE 1160 HG12 -0.00 0.03 -0.32 -0.04 1.49 1.16 1p0fA1 ILE 1160 HG13 -0.01 0.15 -0.43 -0.04 1.21 0.88 1p0fA1 ILE 1160 HG23 0.00 0.01 -0.37 -0.04 0.93 0.53 1p0fA1 ILE 1160 HD13 0.00 -0.02 -0.18 -0.04 0.88 0.65 1p0fA1 ASP 1161 H -0.01 0.09 0.10 -0.55 8.40 8.03 1p0fA1 ASP 1161 HA -0.02 0.12 0.40 -0.75 4.63 4.38 1p0fA1 ASP 1161 HB2 -0.03 0.04 0.11 -0.04 2.71 2.79 1p0fA1 ASP 1161 HB3 -0.04 -0.04 0.06 -0.04 2.70 2.64 1p0fA1 PRO 1162 HA -0.01 0.08 0.50 -0.51 4.44 4.49 1p0fA1 PRO 1162 HB2 -0.01 0.00 0.06 -0.04 2.28 2.29 1p0fA1 PRO 1162 HB3 -0.01 0.07 0.16 -0.04 2.02 2.20 1p0fA1 PRO 1162 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 1p0fA1 PRO 1162 HG3 -0.01 0.05 0.18 -0.04 2.03 2.21 1p0fA1 PRO 1162 HD2 -0.02 0.06 0.22 -0.04 3.68 3.90 1p0fA1 PRO 1162 HD3 -0.01 0.16 0.25 -0.04 3.65 4.00 1p0fA1 LYS 1163 H -0.03 0.02 -0.41 -0.55 8.42 7.44 1p0fA1 LYS 1163 HA -0.03 0.23 0.75 -0.75 4.32 4.52 1p0fA1 LYS 1163 HB2 -0.04 -0.03 0.00 -0.04 1.87 1.76 1p0fA1 LYS 1163 HB3 -0.05 0.01 0.13 -0.04 1.79 1.84 1p0fA1 LYS 1163 HG2 -0.02 0.06 -0.06 -0.04 1.46 1.39 1p0fA1 LYS 1163 HG3 -0.02 -0.06 -0.10 -0.04 1.46 1.24 1p0fA1 LYS 1163 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1p0fA1 LYS 1163 HD3 -0.03 0.01 0.00 -0.04 1.68 1.62 1p0fA1 LYS 1163 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1p0fA1 LYS 1163 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1p0fA1 ALA 1164 H -0.03 0.49 -0.36 -0.55 8.40 7.95 1p0fA1 ALA 1164 HA -0.08 0.03 0.39 -0.75 4.34 3.92 1p0fA1 ALA 1164 HB3 -0.01 -0.03 0.02 -0.04 1.41 1.35 1p0fA1 PRO 1165 HA -0.02 0.13 0.43 -0.51 4.44 4.47 1p0fA1 PRO 1165 HB2 0.14 -0.16 -0.02 -0.04 2.28 2.20 1p0fA1 PRO 1165 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1p0fA1 PRO 1165 HG2 -0.49 0.05 0.05 -0.04 2.03 1.59 1p0fA1 PRO 1165 HG3 -0.17 0.16 0.10 -0.04 2.03 2.07 1p0fA1 PRO 1165 HD2 -0.19 0.01 0.16 -0.04 3.68 3.62 1p0fA1 PRO 1165 HD3 -0.20 0.23 0.24 -0.04 3.65 3.88 1p0fA1 LEU 1166 H 0.00 0.20 0.14 -0.55 8.37 8.16 1p0fA1 LEU 1166 HA -0.02 0.16 0.35 -0.75 4.35 4.09 1p0fA1 LEU 1166 HB2 -0.01 -0.04 0.07 -0.04 1.64 1.62 1p0fA1 LEU 1166 HB3 -0.04 0.00 -0.02 -0.04 1.64 1.54 1p0fA1 LEU 1166 HG -0.01 0.02 0.07 -0.04 1.64 1.67 1p0fA1 LEU 1166 HD13 -0.02 0.01 0.01 -0.04 0.93 0.90 1p0fA1 LEU 1166 HD23 -0.04 0.04 -0.05 -0.04 0.89 0.80 1p0fA1 GLU 1167 H 0.04 0.13 -0.25 -0.55 8.60 7.97 1p0fA1 GLU 1167 HA -0.04 0.07 0.27 -0.75 4.29 3.84 1p0fA1 GLU 1167 HB2 0.10 0.03 -0.08 -0.04 2.09 2.10 1p0fA1 GLU 1167 HB3 -0.09 -0.02 -0.08 -0.04 1.99 1.76 1p0fA1 GLU 1167 HG2 0.01 0.09 0.03 -0.04 2.34 2.44 1p0fA1 GLU 1167 HG3 -0.01 0.00 -0.04 -0.04 2.34 2.25 1p0fA1 SER 1168 H 0.07 0.57 -0.84 -0.55 8.46 7.71 1p0fA1 SER 1168 HA -0.12 -0.02 0.27 -0.75 4.49 3.88 1p0fA1 SER 1168 HB2 0.03 0.15 -0.12 -0.04 3.95 3.97 1p0fA1 SER 1168 HB3 0.03 -0.07 -0.02 -0.04 3.93 3.83 1p0fA1 CYS 1169 H -0.04 0.47 -0.58 -0.55 8.50 7.81 1p0fA1 CYS 1169 HA -0.02 0.16 0.04 -0.75 4.58 4.01 1p0fA1 CYS 1169 HB2 -0.04 -0.03 -0.17 -0.04 2.97 2.69 1p0fA1 CYS 1169 HB3 -0.05 0.13 -0.02 -0.04 2.97 2.99 1p0fA1 LEU 1170 H -0.08 0.53 -0.42 -0.55 8.37 7.85 1p0fA1 LEU 1170 HA 0.01 -0.03 0.35 -0.75 4.35 3.92 1p0fA1 LEU 1170 HB2 -0.12 0.14 -0.05 -0.04 1.64 1.57 1p0fA1 LEU 1170 HB3 0.05 -0.18 0.02 -0.04 1.64 1.49 1p0fA1 LEU 1170 HG -0.08 0.18 -0.04 -0.04 1.64 1.66 1p0fA1 LEU 1170 HD13 -0.04 0.03 -0.12 -0.04 0.93 0.76 1p0fA1 LEU 1170 HD23 -0.02 -0.03 -0.12 -0.04 0.89 0.68 1p0fA1 ILE 1171 H -0.05 0.62 -0.40 -0.55 8.25 7.87 1p0fA1 ILE 1171 HA 0.10 -0.12 0.37 -0.75 4.18 3.77 1p0fA1 ILE 1171 HB -0.02 0.28 0.04 -0.04 1.89 2.15 1p0fA1 ILE 1171 HG12 -0.14 -0.05 -0.09 -0.04 1.49 1.16 1p0fA1 ILE 1171 HG13 -0.27 -0.08 -0.04 -0.04 1.21 0.79 1p0fA1 ILE 1171 HG23 -0.04 0.01 -0.07 -0.04 0.93 0.79 1p0fA1 ILE 1171 HD13 -0.15 0.01 -0.13 -0.04 0.88 0.56 1p0fA1 GLY 1172 H 0.07 0.38 -0.54 -0.55 8.43 7.79 1p0fA1 GLY 1172 HA2 0.19 0.13 0.38 -0.51 4.01 4.21 1p0fA1 GLY 1172 HA3 0.11 -0.03 0.39 -0.51 4.01 3.98 1p0fA1 CYS 1173 H 0.21 0.23 -0.56 -0.55 8.50 7.83 1p0fA1 CYS 1173 HA 0.74 0.17 0.40 -0.75 4.58 5.13 1p0fA1 CYS 1173 HB2 0.20 0.33 -0.12 -0.04 2.97 3.34 1p0fA1 CYS 1173 HB3 0.01 -0.24 0.02 -0.04 2.97 2.72 1p0fA1 GLY 1174 H 0.09 0.11 0.10 -0.55 8.43 8.18 1p0fA1 GLY 1174 HA2 0.11 -0.03 0.33 -0.51 4.01 3.91 1p0fA1 GLY 1174 HA3 0.09 0.03 0.31 -0.51 4.01 3.92 1p0fA1 PHE 1175 H 0.20 0.42 -0.08 -0.55 8.34 8.33 1p0fA1 PHE 1175 HA 0.04 0.06 0.39 -0.75 4.62 4.36 1p0fA1 PHE 1175 HB2 -0.07 -0.04 -0.10 -0.04 3.15 2.90 1p0fA1 PHE 1175 HB3 -0.10 0.00 -0.27 -0.04 3.06 2.65 1p0fA1 PHE 1175 HD2 -0.14 0.00 -0.18 -0.04 7.28 6.92 1p0fA1 PHE 1175 HE2 -0.36 0.08 -0.13 -0.04 7.38 6.92 1p0fA1 PHE 1175 HZ -0.33 0.09 -0.13 -0.04 7.32 6.91 1p0fA1 ALA 1176 H 0.12 0.19 -0.18 -0.55 8.40 7.98 1p0fA1 ALA 1176 HA -0.14 0.05 0.30 -0.75 4.34 3.80 1p0fA1 ALA 1176 HB3 -0.45 0.06 -0.00 -0.04 1.41 0.98 1p0fA1 THR 1177 H 0.09 0.57 -0.36 -0.55 8.28 8.03 1p0fA1 THR 1177 HA 0.09 -0.06 0.17 -0.75 4.39 3.84 1p0fA1 THR 1177 HB 0.13 0.07 0.10 -0.04 4.32 4.58 1p0fA1 THR 1177 HG23 0.12 -0.03 -0.16 -0.04 1.22 1.11 1p0fA1 GLY 1178 H 0.01 0.51 0.02 -0.55 8.43 8.42 1p0fA1 GLY 1178 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 1p0fA1 GLY 1178 HA3 -0.02 0.12 0.30 -0.51 4.01 3.90 1p0fA1 TYR 1179 H -0.20 0.59 -0.14 -0.55 8.29 7.99 1p0fA1 TYR 1179 HA -0.21 0.09 0.36 -0.75 4.56 4.04 1p0fA1 TYR 1179 HB2 -1.16 -0.04 0.05 -0.04 3.06 1.87 1p0fA1 TYR 1179 HB3 -0.35 0.01 0.02 -0.04 2.98 2.63 1p0fA1 TYR 1179 HD2 0.05 0.01 -0.20 -0.04 7.15 6.97 1p0fA1 TYR 1179 HE2 0.14 0.07 -0.12 -0.04 6.85 6.89 1p0fA1 GLY 1180 H 0.19 0.54 -0.23 -0.55 8.43 8.39 1p0fA1 GLY 1180 HA2 -0.20 -0.02 0.45 -0.51 4.01 3.73 1p0fA1 GLY 1180 HA3 -0.09 0.20 0.41 -0.51 4.01 4.02 1p0fA1 ALA 1181 H -0.04 0.55 -0.25 -0.55 8.40 8.11 1p0fA1 ALA 1181 HA -0.07 -0.06 0.30 -0.75 4.34 3.76 1p0fA1 ALA 1181 HB3 -0.02 0.03 0.04 -0.04 1.41 1.41 1p0fA1 ALA 1182 H -0.16 0.35 -0.46 -0.55 8.40 7.59 1p0fA1 ALA 1182 HA -0.15 0.04 0.55 -0.75 4.34 4.02 1p0fA1 ALA 1182 HB3 -0.20 0.03 -0.04 -0.04 1.41 1.16 1p0fA1 VAL 1183 H -0.33 0.47 0.08 -0.55 8.24 7.90 1p0fA1 VAL 1183 HA -0.23 0.15 0.43 -0.75 4.13 3.73 1p0fA1 VAL 1183 HB -0.28 -0.06 0.05 -0.04 2.12 1.79 1p0fA1 VAL 1183 HG13 -0.12 0.01 -0.12 -0.04 0.97 0.70 1p0fA1 VAL 1183 HG23 -0.55 0.02 -0.02 -0.04 0.95 0.36 1p0fA1 ASN 1184 H -0.26 0.54 0.05 -0.55 8.53 8.31 1p0fA1 ASN 1184 HA -0.18 0.18 0.75 -0.75 4.76 4.75 1p0fA1 ASN 1184 HB2 -0.34 0.21 0.12 -0.04 2.88 2.83 1p0fA1 ASN 1184 HB3 -0.26 -0.04 -0.07 -0.04 2.79 2.39 1p0fA1 ASN 1184 HD21 -1.80 -0.12 -0.10 -0.04 7.03 4.96 1p0fA1 ASN 1184 HD22 -1.21 0.23 -0.10 -0.04 7.74 6.62 1p0fA1 THR 1185 H -0.15 0.30 -0.06 -0.55 8.28 7.82 1p0fA1 THR 1185 HA -0.07 0.13 0.46 -0.75 4.39 4.14 1p0fA1 THR 1185 HB -0.06 0.11 0.10 -0.04 4.32 4.42 1p0fA1 THR 1185 HG23 -0.03 -0.02 -0.28 -0.04 1.22 0.85 1p0fA1 ALA 1186 H -0.09 0.60 0.06 -0.55 8.40 8.41 1p0fA1 ALA 1186 HA 0.03 0.03 0.38 -0.75 4.34 4.03 1p0fA1 ALA 1186 HB3 -0.05 -0.03 0.04 -0.04 1.41 1.34 1p0fA1 LYS 1187 H -0.17 0.05 -0.57 -0.55 8.42 7.18 1p0fA1 LYS 1187 HA -0.16 0.22 0.12 -0.75 4.32 3.74 1p0fA1 LYS 1187 HB2 -0.02 0.24 -0.02 -0.04 1.87 2.02 1p0fA1 LYS 1187 HB3 -0.06 -0.09 0.13 -0.04 1.79 1.73 1p0fA1 LYS 1187 HG2 -0.08 0.06 -0.07 -0.04 1.46 1.32 1p0fA1 LYS 1187 HG3 -0.06 0.13 -0.47 -0.04 1.46 1.02 1p0fA1 LYS 1187 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.54 1p0fA1 LYS 1187 HD3 -0.03 -0.07 -0.02 -0.04 1.68 1.52 1p0fA1 LYS 1187 HE2 -0.05 -0.00 0.01 -0.04 2.99 2.91 1p0fA1 LYS 1187 HE3 -0.04 0.05 -0.01 -0.04 2.99 2.96 1p0fA1 VAL 1188 H -0.39 0.39 -0.05 -0.55 8.24 7.64 1p0fA1 VAL 1188 HA -1.53 -0.04 0.21 -0.75 4.13 2.02 1p0fA1 VAL 1188 HB -0.29 -0.01 -0.10 -0.04 2.12 1.67 1p0fA1 VAL 1188 HG13 -0.20 -0.00 -0.28 -0.04 0.97 0.44 1p0fA1 VAL 1188 HG23 -0.39 -0.01 -0.05 -0.04 0.95 0.46 1p0fA1 THR 1189 H -0.19 0.01 0.12 -0.55 8.28 7.66 1p0fA1 THR 1189 HA -0.07 0.28 0.91 -0.75 4.39 4.77 1p0fA1 THR 1189 HB 0.03 0.03 0.07 -0.04 4.32 4.41 1p0fA1 THR 1189 HG23 0.04 0.05 -0.02 -0.04 1.22 1.24 1p0fA1 PRO 1190 HA -0.01 0.21 0.42 -0.51 4.44 4.55 1p0fA1 PRO 1190 HB2 -0.00 -0.08 0.11 -0.04 2.28 2.27 1p0fA1 PRO 1190 HB3 -0.00 0.01 0.15 -0.04 2.02 2.13 1p0fA1 PRO 1190 HG2 -0.01 -0.07 0.12 -0.04 2.03 2.03 1p0fA1 PRO 1190 HG3 -0.02 0.27 0.17 -0.04 2.03 2.41 1p0fA1 PRO 1190 HD2 -0.01 0.00 0.22 -0.04 3.68 3.85 1p0fA1 PRO 1190 HD3 -0.03 0.21 0.28 -0.04 3.65 4.07 1p0fA1 GLY 1191 H 0.00 0.85 0.37 -0.55 8.43 9.11 1p0fA1 GLY 1191 HA2 0.00 -0.03 0.42 -0.51 4.01 3.89 1p0fA1 GLY 1191 HA3 0.01 0.07 0.55 -0.51 4.01 4.13 1p0fA1 SER 1192 H 0.04 0.47 -0.24 -0.55 8.46 8.19 1p0fA1 SER 1192 HA 0.04 0.13 0.58 -0.75 4.49 4.48 1p0fA1 SER 1192 HB2 0.25 -0.10 0.15 -0.04 3.95 4.22 1p0fA1 SER 1192 HB3 0.22 0.07 0.03 -0.04 3.93 4.21 1p0fA1 THR 1193 H 0.04 0.14 0.29 -0.55 8.28 8.20 1p0fA1 THR 1193 HA 0.02 0.19 1.06 -0.75 4.39 4.91 1p0fA1 THR 1193 HB -0.01 0.03 0.07 -0.04 4.32 4.37 1p0fA1 THR 1193 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.17 1p0fA1 CYS 1194 H 0.02 0.79 0.41 -0.55 8.50 9.17 1p0fA1 CYS 1194 HA 0.10 0.32 1.15 -0.75 4.58 5.39 1p0fA1 CYS 1194 HB2 0.01 -0.06 0.04 -0.04 2.97 2.91 1p0fA1 CYS 1194 HB3 0.05 -0.01 0.04 -0.04 2.97 3.01 1p0fA1 ALA 1195 H 0.09 0.59 0.40 -0.55 8.40 8.94 1p0fA1 ALA 1195 HA -0.08 0.21 0.91 -0.75 4.34 4.63 1p0fA1 ALA 1195 HB3 0.06 -0.00 -0.01 -0.04 1.41 1.41 1p0fA1 VAL 1196 H -0.15 0.69 0.25 -0.55 8.24 8.48 1p0fA1 VAL 1196 HA 0.12 0.20 1.08 -0.75 4.13 4.77 1p0fA1 VAL 1196 HB -0.09 -0.06 0.03 -0.04 2.12 1.96 1p0fA1 VAL 1196 HG13 0.00 0.03 -0.18 -0.04 0.97 0.79 1p0fA1 VAL 1196 HG23 -0.02 0.01 -0.29 -0.04 0.95 0.60 1p0fA1 PHE 1197 H 0.39 0.76 0.35 -0.55 8.34 9.29 1p0fA1 PHE 1197 HA 0.02 0.26 1.02 -0.75 4.62 5.16 1p0fA1 PHE 1197 HB2 0.02 -0.09 0.24 -0.04 3.15 3.29 1p0fA1 PHE 1197 HB3 0.03 -0.08 0.04 -0.04 3.06 3.01 1p0fA1 PHE 1197 HD2 0.02 0.01 -0.13 -0.04 7.28 7.15 1p0fA1 PHE 1197 HE2 0.02 0.02 -0.19 -0.04 7.38 7.19 1p0fA1 PHE 1197 HZ 0.02 0.10 -0.20 -0.04 7.32 7.20 1p0fA1 GLY 1198 H 0.09 0.74 0.31 -0.55 8.43 9.02 1p0fA1 GLY 1198 HA2 0.13 -0.04 0.42 -0.51 4.01 4.02 1p0fA1 GLY 1198 HA3 0.13 0.06 0.66 -0.51 4.01 4.35 1p0fA1 LEU 1199 H 0.14 0.10 0.07 -0.55 8.37 8.14 1p0fA1 LEU 1199 HA 0.07 0.15 0.65 -0.75 4.35 4.47 1p0fA1 LEU 1199 HB2 0.23 -0.02 0.12 -0.04 1.64 1.93 1p0fA1 LEU 1199 HB3 0.08 0.10 0.04 -0.04 1.64 1.81 1p0fA1 LEU 1199 HG 0.08 -0.08 -0.25 -0.04 1.64 1.35 1p0fA1 LEU 1199 HD13 0.14 0.02 -0.22 -0.04 0.93 0.83 1p0fA1 LEU 1199 HD23 -0.19 0.02 -0.27 -0.04 0.89 0.41 1p0fA1 GLY 1200 H 0.17 0.19 -0.23 -0.55 8.43 8.02 1p0fA1 GLY 1200 HA2 0.14 0.39 0.82 -0.51 4.01 4.86 1p0fA1 GLY 1200 HA3 0.11 -0.01 0.38 -0.51 4.01 3.98 1p0fA1 GLY 1201 H 0.06 0.20 0.18 -0.55 8.43 8.33 1p0fA1 GLY 1201 HA2 0.07 0.15 0.31 -0.51 4.01 4.03 1p0fA1 GLY 1201 HA3 0.05 0.01 0.32 -0.51 4.01 3.88 1p0fA1 VAL 1202 H 0.09 0.06 -0.04 -0.55 8.24 7.81 1p0fA1 VAL 1202 HA 0.08 0.18 0.49 -0.75 4.13 4.12 1p0fA1 VAL 1202 HB 0.08 0.03 0.11 -0.04 2.12 2.31 1p0fA1 VAL 1202 HG13 0.06 0.02 -0.16 -0.04 0.97 0.85 1p0fA1 VAL 1202 HG23 0.08 0.00 0.06 -0.04 0.95 1.05 1p0fA1 GLY 1203 H 0.13 -0.03 -0.21 -0.55 8.43 7.77 1p0fA1 GLY 1203 HA2 0.05 0.06 0.30 -0.51 4.01 3.91 1p0fA1 GLY 1203 HA3 0.08 0.31 0.38 -0.51 4.01 4.27 1p0fA1 PHE 1204 H 0.38 0.64 -0.22 -0.55 8.34 8.58 1p0fA1 PHE 1204 HA 0.06 0.05 0.33 -0.75 4.62 4.31 1p0fA1 PHE 1204 HB2 0.07 0.09 0.04 -0.04 3.15 3.31 1p0fA1 PHE 1204 HB3 0.09 0.01 -0.12 -0.04 3.06 3.01 1p0fA1 PHE 1204 HD2 0.07 0.10 -0.21 -0.04 7.28 7.20 1p0fA1 PHE 1204 HE2 0.07 0.11 -0.28 -0.04 7.38 7.24 1p0fA1 PHE 1204 HZ 0.08 0.06 -0.06 -0.04 7.32 7.36 1p0fA1 SER 1205 H 0.17 0.34 -0.37 -0.55 8.46 8.05 1p0fA1 SER 1205 HA 0.07 0.06 0.39 -0.75 4.49 4.25 1p0fA1 SER 1205 HB2 -0.02 0.07 0.21 -0.04 3.95 4.16 1p0fA1 SER 1205 HB3 -0.39 -0.01 0.15 -0.04 3.93 3.64 1p0fA1 ALA 1206 H 0.02 0.46 -0.28 -0.55 8.40 8.05 1p0fA1 ALA 1206 HA -0.07 0.24 0.18 -0.75 4.34 3.94 1p0fA1 ALA 1206 HB3 -0.01 0.01 0.02 -0.04 1.41 1.40 1p0fA1 ILE 1207 H -0.02 0.39 -0.33 -0.55 8.25 7.74 1p0fA1 ILE 1207 HA -0.05 -0.00 0.30 -0.75 4.18 3.67 1p0fA1 ILE 1207 HB -0.05 0.16 0.09 -0.04 1.89 2.05 1p0fA1 ILE 1207 HG12 -0.12 -0.05 -0.15 -0.04 1.49 1.13 1p0fA1 ILE 1207 HG13 -0.14 0.16 -0.07 -0.04 1.21 1.12 1p0fA1 ILE 1207 HG23 -0.04 0.06 -0.36 -0.04 0.93 0.55 1p0fA1 ILE 1207 HD13 -0.37 -0.03 -0.12 -0.04 0.88 0.32 1p0fA1 VAL 1208 H 0.08 0.44 -0.16 -0.55 8.24 8.05 1p0fA1 VAL 1208 HA 0.12 0.22 0.38 -0.75 4.13 4.10 1p0fA1 VAL 1208 HB 0.20 0.05 0.12 -0.04 2.12 2.45 1p0fA1 VAL 1208 HG13 0.36 -0.02 -0.08 -0.04 0.97 1.19 1p0fA1 VAL 1208 HG23 0.25 0.08 0.03 -0.04 0.95 1.28 1p0fA1 GLY 1209 H -0.01 0.41 -0.39 -0.55 8.43 7.89 1p0fA1 GLY 1209 HA2 -0.49 0.01 0.40 -0.51 4.01 3.42 1p0fA1 GLY 1209 HA3 -0.35 0.05 0.35 -0.51 4.01 3.55 1p0fA1 CYS 1210 H -0.09 0.64 -0.09 -0.55 8.50 8.41 1p0fA1 CYS 1210 HA -0.13 0.01 0.30 -0.75 4.58 4.00 1p0fA1 CYS 1210 HB2 -0.05 0.12 0.07 -0.04 2.97 3.06 1p0fA1 CYS 1210 HB3 -0.05 -0.04 -0.10 -0.04 2.97 2.74 1p0fA1 LYS 1211 H -0.02 0.53 -0.28 -0.55 8.42 8.10 1p0fA1 LYS 1211 HA -0.01 0.06 0.40 -0.75 4.32 4.02 1p0fA1 LYS 1211 HB2 0.02 0.01 0.09 -0.04 1.87 1.95 1p0fA1 LYS 1211 HB3 0.05 0.10 0.13 -0.04 1.79 2.03 1p0fA1 LYS 1211 HG2 0.04 -0.02 -0.17 -0.04 1.46 1.27 1p0fA1 LYS 1211 HG3 0.02 0.01 0.04 -0.04 1.46 1.48 1p0fA1 LYS 1211 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 1p0fA1 LYS 1211 HD3 0.07 0.03 -0.05 -0.04 1.68 1.69 1p0fA1 LYS 1211 HE2 0.05 -0.03 -0.05 -0.04 2.99 2.92 1p0fA1 LYS 1211 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 1p0fA1 ALA 1212 H 0.01 0.47 -0.15 -0.55 8.40 8.19 1p0fA1 ALA 1212 HA 0.05 0.02 0.41 -0.75 4.34 4.07 1p0fA1 ALA 1212 HB3 0.09 -0.00 0.09 -0.04 1.41 1.55 1p0fA1 ALA 1213 H -0.10 0.38 -0.43 -0.55 8.40 7.71 1p0fA1 ALA 1213 HA -0.08 0.03 0.39 -0.75 4.34 3.93 1p0fA1 ALA 1213 HB3 -0.16 0.05 -0.11 -0.04 1.41 1.15 1p0fA1 GLY 1214 H -0.03 0.36 -0.58 -0.55 8.43 7.63 1p0fA1 GLY 1214 HA2 -0.01 0.08 0.24 -0.51 4.01 3.81 1p0fA1 GLY 1214 HA3 -0.02 0.04 0.61 -0.51 4.01 4.13 1p0fA1 ALA 1215 H -0.03 0.43 -0.00 -0.55 8.40 8.25 1p0fA1 ALA 1215 HA -0.00 0.01 0.45 -0.75 4.34 4.05 1p0fA1 ALA 1215 HB3 -0.02 -0.01 -0.14 -0.04 1.41 1.20 1p0fA1 SER 1216 H 0.01 0.48 0.12 -0.55 8.46 8.51 1p0fA1 SER 1216 HA -0.00 0.14 0.65 -0.75 4.49 4.53 1p0fA1 SER 1216 HB2 -0.01 -0.06 0.08 -0.04 3.95 3.92 1p0fA1 SER 1216 HB3 -0.00 -0.04 0.11 -0.04 3.93 3.96 1p0fA1 ARG 1217 H -0.00 0.35 0.12 -0.55 8.46 8.37 1p0fA1 ARG 1217 HA -0.02 0.17 0.82 -0.75 4.34 4.56 1p0fA1 ARG 1217 HB2 -0.01 -0.07 0.13 -0.04 1.90 1.91 1p0fA1 ARG 1217 HB3 -0.03 -0.03 -0.02 -0.04 1.80 1.68 1p0fA1 ARG 1217 HG2 -0.02 0.07 -0.02 -0.04 1.67 1.66 1p0fA1 ARG 1217 HG3 -0.01 -0.00 -0.36 -0.04 1.67 1.25 1p0fA1 ARG 1217 HD2 -0.02 0.02 -0.05 -0.04 3.22 3.13 1p0fA1 ARG 1217 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.10 1p0fA1 ILE 1218 H -0.04 0.16 0.11 -0.55 8.25 7.94 1p0fA1 ILE 1218 HA -0.03 0.18 0.89 -0.75 4.18 4.47 1p0fA1 ILE 1218 HB -0.04 0.00 0.15 -0.04 1.89 1.95 1p0fA1 ILE 1218 HG12 -0.02 -0.01 -0.25 -0.04 1.49 1.17 1p0fA1 ILE 1218 HG13 -0.02 -0.04 -0.66 -0.04 1.21 0.45 1p0fA1 ILE 1218 HG23 -0.06 -0.02 -0.26 -0.04 0.93 0.55 1p0fA1 ILE 1218 HD13 -0.02 0.11 -0.25 -0.04 0.88 0.68 1p0fA1 ILE 1219 H -0.07 0.81 0.25 -0.55 8.25 8.69 1p0fA1 ILE 1219 HA -0.14 0.30 0.96 -0.75 4.18 4.55 1p0fA1 ILE 1219 HB -0.13 -0.04 0.20 -0.04 1.89 1.87 1p0fA1 ILE 1219 HG12 -0.08 0.01 -0.17 -0.04 1.49 1.20 1p0fA1 ILE 1219 HG13 -0.06 0.03 -0.11 -0.04 1.21 1.03 1p0fA1 ILE 1219 HG23 -0.18 -0.02 -0.27 -0.04 0.93 0.42 1p0fA1 ILE 1219 HD13 -0.06 0.01 -0.13 -0.04 0.88 0.66 1p0fA1 GLY 1220 H -0.22 0.70 0.44 -0.55 8.43 8.80 1p0fA1 GLY 1220 HA2 -0.21 0.12 0.75 -0.51 4.01 4.16 1p0fA1 GLY 1220 HA3 -0.24 -0.01 0.33 -0.51 4.01 3.58 1p0fA1 VAL 1221 H -0.26 0.75 0.37 -0.55 8.24 8.55 1p0fA1 VAL 1221 HA -0.21 0.33 1.14 -0.75 4.13 4.64 1p0fA1 VAL 1221 HB -0.85 -0.08 0.10 -0.04 2.12 1.26 1p0fA1 VAL 1221 HG13 -0.15 -0.02 -0.12 -0.04 0.97 0.64 1p0fA1 VAL 1221 HG23 -0.61 0.04 -0.27 -0.04 0.95 0.07 1p0fA1 GLY 1222 H 0.12 0.65 0.32 -0.55 8.43 8.98 1p0fA1 GLY 1222 HA2 0.14 0.04 0.68 -0.51 4.01 4.36 1p0fA1 GLY 1222 HA3 0.22 -0.02 0.33 -0.51 4.01 4.03 1p0fA1 THR 1223 H 0.15 0.15 0.17 -0.55 8.28 8.20 1p0fA1 THR 1223 HA 0.02 0.15 0.79 -0.75 4.39 4.59 1p0fA1 THR 1223 HB -0.17 0.08 0.19 -0.04 4.32 4.38 1p0fA1 THR 1223 HG23 0.04 -0.01 0.01 -0.04 1.22 1.21 1p0fA1 HIS 1224 H 0.13 0.04 -0.27 -0.55 8.41 7.77 1p0fA1 HIS 1224 HA -0.10 0.26 1.05 -0.75 4.63 5.08 1p0fA1 HIS 1224 HB2 -0.00 -0.07 0.13 -0.04 3.26 3.29 1p0fA1 HIS 1224 HB3 -0.06 0.23 0.14 -0.04 3.20 3.47 1p0fA1 HIS 1224 HD2 0.05 -0.20 -0.06 -0.04 6.97 6.71 1p0fA1 HIS 1224 HE1 0.01 0.14 -0.03 -0.04 7.75 7.83 1p0fA1 LYS 1225 H -0.32 0.29 0.01 -0.55 8.42 7.85 1p0fA1 LYS 1225 HA -2.43 0.04 0.31 -0.75 4.32 1.48 1p0fA1 LYS 1225 HB2 -0.31 0.06 0.03 -0.04 1.87 1.61 1p0fA1 LYS 1225 HB3 -0.33 0.03 0.07 -0.04 1.79 1.51 1p0fA1 LYS 1225 HG2 -0.19 -0.05 0.13 -0.04 1.46 1.31 1p0fA1 LYS 1225 HG3 -0.15 0.04 -0.05 -0.04 1.46 1.26 1p0fA1 LYS 1225 HD2 -0.06 0.03 -0.01 -0.04 1.69 1.61 1p0fA1 LYS 1225 HD3 -0.07 0.00 0.02 -0.04 1.68 1.58 1p0fA1 LYS 1225 HE2 -0.07 0.01 0.04 -0.04 2.99 2.92 1p0fA1 LYS 1225 HE3 -0.05 0.01 0.01 -0.04 2.99 2.91 1p0fA1 ASP 1226 H -0.16 0.12 -0.32 -0.55 8.40 7.50 1p0fA1 ASP 1226 HA -0.07 0.09 0.40 -0.75 4.63 4.29 1p0fA1 ASP 1226 HB2 -0.02 0.16 0.08 -0.04 2.71 2.89 1p0fA1 ASP 1226 HB3 -0.02 -0.01 0.11 -0.04 2.70 2.74 1p0fA1 LYS 1227 H -0.12 0.46 -0.37 -0.55 8.42 7.83 1p0fA1 LYS 1227 HA 0.13 0.10 0.70 -0.75 4.32 4.50 1p0fA1 LYS 1227 HB2 0.21 0.06 0.03 -0.04 1.87 2.14 1p0fA1 LYS 1227 HB3 0.43 -0.03 0.04 -0.04 1.79 2.19 1p0fA1 LYS 1227 HG2 0.09 -0.07 -0.05 -0.04 1.46 1.39 1p0fA1 LYS 1227 HG3 0.07 0.05 -0.07 -0.04 1.46 1.46 1p0fA1 LYS 1227 HD2 0.19 -0.17 -0.00 -0.04 1.69 1.66 1p0fA1 LYS 1227 HD3 0.32 0.18 0.05 -0.04 1.68 2.18 1p0fA1 LYS 1227 HE2 -0.01 0.23 -0.22 -0.04 2.99 2.94 1p0fA1 LYS 1227 HE3 -0.10 -0.11 -0.36 -0.04 2.99 2.38 1p0fA1 PHE 1228 H -0.04 0.41 -0.16 -0.55 8.34 7.99 1p0fA1 PHE 1228 HA 0.02 -0.04 0.32 -0.75 4.62 4.17 1p0fA1 PHE 1228 HB2 0.03 0.20 0.13 -0.04 3.15 3.46 1p0fA1 PHE 1228 HB3 0.01 -0.02 -0.02 -0.04 3.06 2.99 1p0fA1 PHE 1228 HD2 0.02 -0.01 -0.11 -0.04 7.28 7.15 1p0fA1 PHE 1228 HE2 0.02 -0.06 -0.22 -0.04 7.38 7.08 1p0fA1 PHE 1228 HZ 0.01 0.14 -0.31 -0.04 7.32 7.13 1p0fA1 PRO 1229 HA 0.10 0.08 0.40 -0.51 4.44 4.51 1p0fA1 PRO 1229 HB2 0.07 0.02 0.03 -0.04 2.28 2.36 1p0fA1 PRO 1229 HB3 0.06 0.05 0.04 -0.04 2.02 2.13 1p0fA1 PRO 1229 HG2 0.05 0.07 0.04 -0.04 2.03 2.14 1p0fA1 PRO 1229 HG3 0.08 0.03 0.03 -0.04 2.03 2.13 1p0fA1 PRO 1229 HD2 0.09 0.24 -0.31 -0.04 3.68 3.66 1p0fA1 PRO 1229 HD3 0.15 0.17 0.07 -0.04 3.65 4.00 1p0fA1 LYS 1230 H 0.16 0.21 -0.26 -0.55 8.42 7.98 1p0fA1 LYS 1230 HA 0.12 0.07 0.40 -0.75 4.32 4.15 1p0fA1 LYS 1230 HB2 0.27 0.10 0.11 -0.04 1.87 2.31 1p0fA1 LYS 1230 HB3 0.30 -0.01 -0.08 -0.04 1.79 1.96 1p0fA1 LYS 1230 HG2 0.05 -0.02 0.02 -0.04 1.46 1.46 1p0fA1 LYS 1230 HG3 0.01 -0.05 0.02 -0.04 1.46 1.40 1p0fA1 LYS 1230 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1p0fA1 LYS 1230 HD3 -0.03 0.00 -0.00 -0.04 1.68 1.61 1p0fA1 LYS 1230 HE2 -0.12 -0.10 -0.03 -0.04 2.99 2.70 1p0fA1 LYS 1230 HE3 0.00 -0.04 -0.07 -0.04 2.99 2.85 1p0fA1 ALA 1231 H 0.24 0.45 -0.18 -0.55 8.40 8.37 1p0fA1 ALA 1231 HA -0.16 -0.01 0.33 -0.75 4.34 3.74 1p0fA1 ALA 1231 HB3 -0.12 0.01 0.01 -0.04 1.41 1.27 1p0fA1 ILE 1232 H 0.06 0.62 -0.13 -0.55 8.25 8.26 1p0fA1 ILE 1232 HA -0.00 0.21 0.38 -0.75 4.18 4.02 1p0fA1 ILE 1232 HB 0.05 0.08 0.10 -0.04 1.89 2.07 1p0fA1 ILE 1232 HG12 0.03 0.19 -0.02 -0.04 1.49 1.65 1p0fA1 ILE 1232 HG13 0.03 -0.07 -0.09 -0.04 1.21 1.04 1p0fA1 ILE 1232 HG23 0.02 0.04 -0.11 -0.04 0.93 0.84 1p0fA1 ILE 1232 HD13 -0.05 -0.03 -0.34 -0.04 0.88 0.41 1p0fA1 GLU 1233 H 0.08 0.42 -0.19 -0.55 8.60 8.37 1p0fA1 GLU 1233 HA 0.06 0.01 0.35 -0.75 4.29 3.96 1p0fA1 GLU 1233 HB2 0.10 0.13 0.17 -0.04 2.09 2.44 1p0fA1 GLU 1233 HB3 0.05 -0.06 -0.00 -0.04 1.99 1.94 1p0fA1 GLU 1233 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 1p0fA1 GLU 1233 HG3 0.05 0.25 0.08 -0.04 2.34 2.68 1p0fA1 LEU 1234 H 0.13 0.37 -0.38 -0.55 8.37 7.94 1p0fA1 LEU 1234 HA 0.18 0.14 0.71 -0.75 4.35 4.62 1p0fA1 LEU 1234 HB2 0.22 0.03 0.06 -0.04 1.64 1.91 1p0fA1 LEU 1234 HB3 0.22 -0.09 0.08 -0.04 1.64 1.82 1p0fA1 LEU 1234 HG 0.25 0.05 -0.11 -0.04 1.64 1.78 1p0fA1 LEU 1234 HD13 0.45 -0.03 -0.15 -0.04 0.93 1.16 1p0fA1 LEU 1234 HD23 0.37 -0.00 -0.05 -0.04 0.89 1.17 1p0fA1 GLY 1235 H 0.05 0.49 -0.35 -0.55 8.43 8.08 1p0fA1 GLY 1235 HA2 0.04 0.03 0.21 -0.51 4.01 3.78 1p0fA1 GLY 1235 HA3 0.04 0.13 0.77 -0.51 4.01 4.43 1p0fA1 ALA 1236 H -0.02 0.40 0.05 -0.55 8.40 8.28 1p0fA1 ALA 1236 HA -0.06 0.02 0.47 -0.75 4.34 4.02 1p0fA1 ALA 1236 HB3 -0.11 -0.04 -0.17 -0.04 1.41 1.04 1p0fA1 THR 1237 H -0.05 0.34 0.41 -0.55 8.28 8.43 1p0fA1 THR 1237 HA -0.02 0.19 0.69 -0.75 4.39 4.49 1p0fA1 THR 1237 HB -0.03 0.01 0.13 -0.04 4.32 4.39 1p0fA1 THR 1237 HG23 -0.02 0.10 0.07 -0.04 1.22 1.34 1p0fA1 GLU 1238 H -0.09 0.34 0.17 -0.55 8.60 8.47 1p0fA1 GLU 1238 HA -0.09 0.09 0.40 -0.75 4.29 3.93 1p0fA1 GLU 1238 HB2 -0.08 -0.02 0.08 -0.04 2.09 2.03 1p0fA1 GLU 1238 HB3 -0.05 0.23 -0.08 -0.04 1.99 2.04 1p0fA1 GLU 1238 HG2 -0.08 -0.08 -0.21 -0.04 2.34 1.93 1p0fA1 GLU 1238 HG3 -0.11 -0.07 -0.30 -0.04 2.34 1.81 1p0fA1 CYS 1239 H -0.22 0.26 0.18 -0.55 8.50 8.18 1p0fA1 CYS 1239 HA -0.41 0.28 1.08 -0.75 4.58 4.77 1p0fA1 CYS 1239 HB2 -1.05 -0.02 0.04 -0.04 2.97 1.89 1p0fA1 CYS 1239 HB3 -2.01 -0.01 -0.02 -0.04 2.97 0.89 1p0fA1 LEU 1240 H -0.37 0.72 0.39 -0.55 8.37 8.56 1p0fA1 LEU 1240 HA -0.02 0.18 0.93 -0.75 4.35 4.69 1p0fA1 LEU 1240 HB2 -0.17 -0.04 -0.01 -0.04 1.64 1.39 1p0fA1 LEU 1240 HB3 -0.06 -0.01 -0.10 -0.04 1.64 1.43 1p0fA1 LEU 1240 HG -0.16 -0.04 -0.38 -0.04 1.64 1.02 1p0fA1 LEU 1240 HD13 -0.19 0.01 -0.18 -0.04 0.93 0.53 1p0fA1 LEU 1240 HD23 -0.00 0.07 -0.10 -0.04 0.89 0.82 1p0fA1 ASN 1241 H 0.24 0.25 0.10 -0.55 8.53 8.58 1p0fA1 ASN 1241 HA 0.22 0.40 0.98 -0.75 4.76 5.60 1p0fA1 ASN 1241 HB2 0.39 0.01 -0.01 -0.04 2.88 3.23 1p0fA1 ASN 1241 HB3 0.18 0.01 0.17 -0.04 2.79 3.11 1p0fA1 ASN 1241 HD21 -0.03 0.09 0.01 -0.04 7.03 7.06 1p0fA1 ASN 1241 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 1p0fA1 PRO 1242 HA 0.12 0.08 0.35 -0.51 4.44 4.48 1p0fA1 PRO 1242 HB2 0.08 0.02 0.01 -0.04 2.28 2.35 1p0fA1 PRO 1242 HB3 0.07 0.01 0.05 -0.04 2.02 2.11 1p0fA1 PRO 1242 HG2 0.10 -0.01 -0.04 -0.04 2.03 2.03 1p0fA1 PRO 1242 HG3 0.07 0.04 -0.01 -0.04 2.03 2.09 1p0fA1 PRO 1242 HD2 0.10 0.09 0.03 -0.04 3.68 3.85 1p0fA1 PRO 1242 HD3 0.08 0.29 0.13 -0.04 3.65 4.11 1p0fA1 LYS 1243 H 0.08 0.05 -0.33 -0.55 8.42 7.66 1p0fA1 LYS 1243 HA 0.04 0.15 0.41 -0.75 4.32 4.16 1p0fA1 LYS 1243 HB2 0.01 -0.02 0.02 -0.04 1.87 1.84 1p0fA1 LYS 1243 HB3 0.00 0.05 0.09 -0.04 1.79 1.90 1p0fA1 LYS 1243 HG2 0.01 0.04 0.02 -0.04 1.46 1.50 1p0fA1 LYS 1243 HG3 0.02 -0.12 0.04 -0.04 1.46 1.36 1p0fA1 LYS 1243 HD2 -0.04 0.03 0.06 -0.04 1.69 1.70 1p0fA1 LYS 1243 HD3 -0.02 0.04 0.04 -0.04 1.68 1.70 1p0fA1 LYS 1243 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1p0fA1 LYS 1243 HE3 -0.03 -0.09 0.05 -0.04 2.99 2.88 1p0fA1 ASP 1244 H 0.10 0.63 -0.31 -0.55 8.40 8.27 1p0fA1 ASP 1244 HA -0.11 0.12 0.65 -0.75 4.63 4.54 1p0fA1 ASP 1244 HB2 -0.18 0.06 0.10 -0.04 2.71 2.65 1p0fA1 ASP 1244 HB3 -0.35 -0.01 0.17 -0.04 2.70 2.46 1p0fA1 TYR 1245 H 0.13 0.45 -0.28 -0.55 8.29 8.05 1p0fA1 TYR 1245 HA -0.01 0.14 0.92 -0.75 4.56 4.85 1p0fA1 TYR 1245 HB2 -0.02 0.10 -0.00 -0.04 3.06 3.10 1p0fA1 TYR 1245 HB3 -0.03 -0.14 0.02 -0.04 2.98 2.80 1p0fA1 TYR 1245 HD2 -0.01 0.01 -0.10 -0.04 7.15 7.02 1p0fA1 TYR 1245 HE2 -0.01 -0.07 -0.06 -0.04 6.85 6.67 1p0fA1 ASP 1246 H 0.08 0.10 0.14 -0.55 8.40 8.17 1p0fA1 ASP 1246 HA 0.03 0.16 0.58 -0.75 4.63 4.65 1p0fA1 ASP 1246 HB2 0.01 0.01 0.07 -0.04 2.71 2.76 1p0fA1 ASP 1246 HB3 0.02 -0.02 0.03 -0.04 2.70 2.70 1p0fA1 LYS 1247 H 0.07 -0.01 -0.07 -0.55 8.42 7.84 1p0fA1 LYS 1247 HA -0.03 0.21 0.75 -0.75 4.32 4.50 1p0fA1 LYS 1247 HB2 -0.06 0.04 0.07 -0.04 1.87 1.87 1p0fA1 LYS 1247 HB3 -0.01 -0.00 -0.00 -0.04 1.79 1.74 1p0fA1 LYS 1247 HG2 0.04 -0.09 -0.01 -0.04 1.46 1.36 1p0fA1 LYS 1247 HG3 -0.07 0.05 -0.30 -0.04 1.46 1.10 1p0fA1 LYS 1247 HD2 -0.03 0.01 -0.19 -0.04 1.69 1.44 1p0fA1 LYS 1247 HD3 -0.05 -0.01 -0.16 -0.04 1.68 1.42 1p0fA1 LYS 1247 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1p0fA1 LYS 1247 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.91 1p0fA1 PRO 1248 HA -0.20 0.07 0.40 -0.51 4.44 4.20 1p0fA1 PRO 1248 HB2 -1.14 -0.09 0.06 -0.04 2.28 1.06 1p0fA1 PRO 1248 HB3 -0.83 0.04 0.08 -0.04 2.02 1.26 1p0fA1 PRO 1248 HG2 -0.15 0.08 0.07 -0.04 2.03 2.00 1p0fA1 PRO 1248 HG3 -0.12 0.09 0.07 -0.04 2.03 2.03 1p0fA1 PRO 1248 HD2 -0.15 0.09 0.17 -0.04 3.68 3.74 1p0fA1 PRO 1248 HD3 -0.08 0.20 0.21 -0.04 3.65 3.94 1p0fA1 ILE 1249 H -0.13 0.16 0.15 -0.55 8.25 7.88 1p0fA1 ILE 1249 HA -0.17 0.13 0.31 -0.75 4.18 3.70 1p0fA1 ILE 1249 HB 0.03 0.00 0.13 -0.04 1.89 2.01 1p0fA1 ILE 1249 HG12 -0.04 0.04 -0.02 -0.04 1.49 1.43 1p0fA1 ILE 1249 HG13 0.02 -0.03 -0.07 -0.04 1.21 1.09 1p0fA1 ILE 1249 HG23 0.25 -0.01 -0.23 -0.04 0.93 0.89 1p0fA1 ILE 1249 HD13 -0.15 -0.00 -0.07 -0.04 0.88 0.62 1p0fA1 TYR 1250 H -0.33 0.06 -0.30 -0.55 8.29 7.17 1p0fA1 TYR 1250 HA 0.06 0.11 0.39 -0.75 4.56 4.37 1p0fA1 TYR 1250 HB2 0.01 0.25 -0.44 -0.04 3.06 2.84 1p0fA1 TYR 1250 HB3 0.03 0.16 -0.04 -0.04 2.98 3.09 1p0fA1 TYR 1250 HD2 0.00 0.02 -0.18 -0.04 7.15 6.96 1p0fA1 TYR 1250 HE2 -0.00 0.01 -0.05 -0.04 6.85 6.77 1p0fA1 GLU 1251 H -0.42 0.24 -0.36 -0.55 8.60 7.51 1p0fA1 GLU 1251 HA 0.06 0.13 0.43 -0.75 4.29 4.17 1p0fA1 GLU 1251 HB2 -0.17 0.14 0.02 -0.04 2.09 2.05 1p0fA1 GLU 1251 HB3 -0.04 0.00 -0.04 -0.04 1.99 1.87 1p0fA1 GLU 1251 HG2 0.09 0.06 -0.03 -0.04 2.34 2.42 1p0fA1 GLU 1251 HG3 -0.31 -0.09 -0.01 -0.04 2.34 1.89 1p0fA1 VAL 1252 H -0.16 0.31 -0.27 -0.55 8.24 7.57 1p0fA1 VAL 1252 HA -0.12 0.05 0.33 -0.75 4.13 3.64 1p0fA1 VAL 1252 HB -0.35 0.12 0.05 -0.04 2.12 1.90 1p0fA1 VAL 1252 HG13 -0.65 -0.00 -0.17 -0.04 0.97 0.10 1p0fA1 VAL 1252 HG23 -0.36 0.03 -0.12 -0.04 0.95 0.46 1p0fA1 ILE 1253 H -0.07 0.44 -0.23 -0.55 8.25 7.85 1p0fA1 ILE 1253 HA -0.07 0.05 0.34 -0.75 4.18 3.75 1p0fA1 ILE 1253 HB 0.07 0.09 0.10 -0.04 1.89 2.10 1p0fA1 ILE 1253 HG12 -0.09 -0.04 -0.09 -0.04 1.49 1.23 1p0fA1 ILE 1253 HG13 -0.07 0.18 0.01 -0.04 1.21 1.29 1p0fA1 ILE 1253 HG23 0.03 -0.00 -0.16 -0.04 0.93 0.75 1p0fA1 ILE 1253 HD13 0.06 -0.03 -0.15 -0.04 0.88 0.72 1p0fA1 CYS 1254 H 0.04 0.56 -0.21 -0.55 8.50 8.34 1p0fA1 CYS 1254 HA 0.04 0.00 0.19 -0.75 4.58 4.06 1p0fA1 CYS 1254 HB2 0.06 0.03 0.08 -0.04 2.97 3.09 1p0fA1 CYS 1254 HB3 0.06 -0.08 -0.18 -0.04 2.97 2.73 1p0fA1 GLU 1255 H -0.00 0.50 -0.35 -0.55 8.60 8.19 1p0fA1 GLU 1255 HA 0.00 -0.01 0.35 -0.75 4.29 3.88 1p0fA1 GLU 1255 HB2 -0.01 0.21 0.14 -0.04 2.09 2.39 1p0fA1 GLU 1255 HB3 -0.03 0.12 0.06 -0.04 1.99 2.11 1p0fA1 GLU 1255 HG2 -0.00 -0.00 -0.04 -0.04 2.34 2.25 1p0fA1 GLU 1255 HG3 0.00 -0.04 0.04 -0.04 2.34 2.31 1p0fA1 LYS 1256 H -0.03 0.31 -0.46 -0.55 8.42 7.68 1p0fA1 LYS 1256 HA -0.02 0.10 0.65 -0.75 4.32 4.30 1p0fA1 LYS 1256 HB2 -0.05 0.05 0.05 -0.04 1.87 1.88 1p0fA1 LYS 1256 HB3 -0.03 -0.06 0.05 -0.04 1.79 1.71 1p0fA1 LYS 1256 HG2 -0.02 -0.05 -0.04 -0.04 1.46 1.32 1p0fA1 LYS 1256 HG3 -0.05 0.18 -0.00 -0.04 1.46 1.55 1p0fA1 LYS 1256 HD2 -0.11 -0.03 -0.18 -0.04 1.69 1.33 1p0fA1 LYS 1256 HD3 -0.05 -0.03 -0.08 -0.04 1.68 1.49 1p0fA1 LYS 1256 HE2 -0.07 -0.02 -0.07 -0.04 2.99 2.79 1p0fA1 LYS 1256 HE3 -0.03 -0.07 -0.09 -0.04 2.99 2.76 1p0fA1 THR 1257 H -0.01 0.29 -0.31 -0.55 8.28 7.70 1p0fA1 THR 1257 HA -0.03 0.24 0.96 -0.75 4.39 4.81 1p0fA1 THR 1257 HB -0.03 0.05 -0.02 -0.04 4.32 4.28 1p0fA1 THR 1257 HG23 -0.02 -0.02 -0.23 -0.04 1.22 0.91 1p0fA1 ASN 1258 H -0.02 0.20 -0.21 -0.55 8.53 7.95 1p0fA1 ASN 1258 HA -0.02 -0.00 0.30 -0.75 4.76 4.29 1p0fA1 ASN 1258 HB2 -0.05 -0.04 -0.16 -0.04 2.88 2.59 1p0fA1 ASN 1258 HB3 -0.10 0.21 0.12 -0.04 2.79 2.97 1p0fA1 ASN 1258 HD21 -0.06 -0.04 0.03 -0.04 7.03 6.91 1p0fA1 ASN 1258 HD22 -0.09 0.02 0.03 -0.04 7.74 7.66 1p0fA1 GLY 1259 H 0.02 0.56 -0.03 -0.55 8.43 8.43 1p0fA1 GLY 1259 HA2 0.09 -0.08 0.25 -0.51 4.01 3.77 1p0fA1 GLY 1259 HA3 0.15 0.18 0.84 -0.51 4.01 4.67 1p0fA1 GLY 1260 H 0.02 0.13 -0.32 -0.55 8.43 7.71 1p0fA1 GLY 1260 HA2 0.06 -0.01 0.13 -0.51 4.01 3.68 1p0fA1 GLY 1260 HA3 0.10 0.23 0.47 -0.51 4.01 4.29 1p0fA1 VAL 1261 H 0.05 0.47 0.19 -0.55 8.24 8.39 1p0fA1 VAL 1261 HA -0.01 0.13 0.51 -0.75 4.13 4.01 1p0fA1 VAL 1261 HB 0.04 0.09 -0.16 -0.04 2.12 2.05 1p0fA1 VAL 1261 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.72 1p0fA1 VAL 1261 HG23 0.08 0.03 -0.31 -0.04 0.95 0.71 1p0fA1 ASP 1262 H -0.03 0.36 0.35 -0.55 8.40 8.53 1p0fA1 ASP 1262 HA -0.19 0.09 0.65 -0.75 4.63 4.43 1p0fA1 ASP 1262 HB2 -0.10 0.02 0.25 -0.04 2.71 2.84 1p0fA1 ASP 1262 HB3 -0.61 0.07 0.10 -0.04 2.70 2.22 1p0fA1 TYR 1263 H 0.06 0.34 0.27 -0.55 8.29 8.41 1p0fA1 TYR 1263 HA 0.01 0.39 1.04 -0.75 4.56 5.24 1p0fA1 TYR 1263 HB2 -0.01 -0.12 0.06 -0.04 3.06 2.95 1p0fA1 TYR 1263 HB3 -0.01 0.01 0.01 -0.04 2.98 2.94 1p0fA1 TYR 1263 HD2 -0.02 -0.02 -0.05 -0.04 7.15 7.02 1p0fA1 TYR 1263 HE2 -0.02 0.08 -0.03 -0.04 6.85 6.84 1p0fA1 ALA 1264 H 0.10 0.81 0.43 -0.55 8.40 9.20 1p0fA1 ALA 1264 HA 0.17 0.22 1.08 -0.75 4.34 5.06 1p0fA1 ALA 1264 HB3 0.09 -0.03 -0.05 -0.04 1.41 1.39 1p0fA1 VAL 1265 H 0.18 0.62 0.41 -0.55 8.24 8.89 1p0fA1 VAL 1265 HA 0.05 0.27 1.15 -0.75 4.13 4.84 1p0fA1 VAL 1265 HB 0.06 -0.09 0.13 -0.04 2.12 2.18 1p0fA1 VAL 1265 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.78 1p0fA1 VAL 1265 HG23 0.02 0.03 -0.23 -0.04 0.95 0.74 1p0fA1 GLU 1266 H 0.02 0.78 0.39 -0.55 8.60 9.24 1p0fA1 GLU 1266 HA 0.10 0.10 0.88 -0.75 4.29 4.61 1p0fA1 GLU 1266 HB2 -0.08 0.14 0.06 -0.04 2.09 2.17 1p0fA1 GLU 1266 HB3 -0.01 -0.09 0.29 -0.04 1.99 2.14 1p0fA1 GLU 1266 HG2 -0.02 0.06 -0.11 -0.04 2.34 2.23 1p0fA1 GLU 1266 HG3 -0.06 0.05 -0.15 -0.04 2.34 2.14 1p0fA1 CYS 1267 H 0.12 0.74 0.38 -0.55 8.50 9.19 1p0fA1 CYS 1267 HA 0.06 0.08 0.89 -0.75 4.58 4.86 1p0fA1 CYS 1267 HB2 0.09 0.26 0.15 -0.04 2.97 3.43 1p0fA1 CYS 1267 HB3 0.08 -0.22 0.12 -0.04 2.97 2.90 1p0fA1 ALA 1268 H 0.07 -0.04 0.09 -0.55 8.40 7.98 1p0fA1 ALA 1268 HA 0.08 0.27 1.05 -0.75 4.34 4.98 1p0fA1 ALA 1268 HB3 0.10 -0.00 0.01 -0.04 1.41 1.47 1p0fA1 GLY 1269 H 0.04 -0.06 0.04 -0.55 8.43 7.90 1p0fA1 GLY 1269 HA2 0.03 -0.00 -0.10 -0.51 4.01 3.42 1p0fA1 GLY 1269 HA3 0.04 0.26 0.41 -0.51 4.01 4.21 1p0fA1 ARG 1270 H 0.03 0.01 -0.04 -0.55 8.46 7.91 1p0fA1 ARG 1270 HA 0.03 0.29 0.85 -0.75 4.34 4.75 1p0fA1 ARG 1270 HB2 0.05 -0.18 0.01 -0.04 1.90 1.74 1p0fA1 ARG 1270 HB3 0.04 0.01 0.02 -0.04 1.80 1.83 1p0fA1 ARG 1270 HG2 0.06 -0.04 -0.51 -0.04 1.67 1.14 1p0fA1 ARG 1270 HG3 0.06 0.04 -0.11 -0.04 1.67 1.62 1p0fA1 ARG 1270 HD2 0.04 -0.03 0.00 -0.04 3.22 3.19 1p0fA1 ARG 1270 HD3 0.04 0.36 -0.14 -0.04 3.22 3.45 1p0fA1 ILE 1271 H 0.02 0.28 0.09 -0.55 8.25 8.09 1p0fA1 ILE 1271 HA -0.01 0.11 0.31 -0.75 4.18 3.84 1p0fA1 ILE 1271 HB 0.01 -0.02 0.10 -0.04 1.89 1.95 1p0fA1 ILE 1271 HG12 0.01 -0.06 0.01 -0.04 1.49 1.41 1p0fA1 ILE 1271 HG13 0.01 0.11 -0.09 -0.04 1.21 1.20 1p0fA1 ILE 1271 HG23 -0.01 0.05 -0.11 -0.04 0.93 0.82 1p0fA1 ILE 1271 HD13 -0.00 0.02 -0.28 -0.04 0.88 0.58 1p0fA1 GLU 1272 H 0.02 0.12 -0.14 -0.55 8.60 8.06 1p0fA1 GLU 1272 HA 0.02 0.15 0.36 -0.75 4.29 4.06 1p0fA1 GLU 1272 HB2 0.03 0.08 0.08 -0.04 2.09 2.23 1p0fA1 GLU 1272 HB3 0.04 -0.06 0.01 -0.04 1.99 1.95 1p0fA1 GLU 1272 HG2 0.06 -0.04 -0.21 -0.04 2.34 2.10 1p0fA1 GLU 1272 HG3 0.05 0.06 0.01 -0.04 2.34 2.42 1p0fA1 THR 1273 H 0.02 0.06 -0.35 -0.55 8.28 7.47 1p0fA1 THR 1273 HA 0.03 0.09 0.40 -0.75 4.39 4.16 1p0fA1 THR 1273 HB 0.03 0.00 0.08 -0.04 4.32 4.38 1p0fA1 THR 1273 HG23 0.11 0.01 -0.06 -0.04 1.22 1.23 1p0fA1 MET 1274 H -0.04 0.46 -0.17 -0.55 8.47 8.17 1p0fA1 MET 1274 HA -0.13 0.00 0.41 -0.75 4.52 4.05 1p0fA1 MET 1274 HB2 -0.04 0.15 0.12 -0.04 2.15 2.34 1p0fA1 MET 1274 HB3 -0.06 0.05 -0.03 -0.04 2.03 1.95 1p0fA1 MET 1274 HG2 -0.03 -0.08 -0.00 -0.04 2.63 2.47 1p0fA1 MET 1274 HG3 -0.02 0.10 -0.02 -0.04 2.56 2.57 1p0fA1 MET 1274 HE3 0.00 -0.05 -0.22 -0.04 2.10 1.79 1p0fA1 MET 1275 H -0.06 0.53 -0.13 -0.55 8.47 8.26 1p0fA1 MET 1275 HA -0.11 0.07 0.38 -0.75 4.52 4.11 1p0fA1 MET 1275 HB2 -0.02 0.06 0.13 -0.04 2.15 2.27 1p0fA1 MET 1275 HB3 -0.07 -0.00 -0.02 -0.04 2.03 1.89 1p0fA1 MET 1275 HG2 -0.04 0.09 0.02 -0.04 2.63 2.66 1p0fA1 MET 1275 HG3 -0.03 0.00 -0.02 -0.04 2.56 2.47 1p0fA1 MET 1275 HE3 -0.08 -0.01 -0.01 -0.04 2.10 1.96 1p0fA1 ASN 1276 H -0.07 0.43 -0.23 -0.55 8.53 8.11 1p0fA1 ASN 1276 HA 0.14 0.00 0.35 -0.75 4.76 4.51 1p0fA1 ASN 1276 HB2 -0.07 0.07 0.12 -0.04 2.88 2.96 1p0fA1 ASN 1276 HB3 0.19 -0.06 -0.08 -0.04 2.79 2.80 1p0fA1 ASN 1276 HD21 0.11 -0.03 -0.08 -0.04 7.03 6.98 1p0fA1 ASN 1276 HD22 0.13 -0.07 -0.09 -0.04 7.74 7.67 1p0fA1 ALA 1277 H -0.47 0.47 -0.27 -0.55 8.40 7.58 1p0fA1 ALA 1277 HA -0.96 0.01 0.29 -0.75 4.34 2.93 1p0fA1 ALA 1277 HB3 -0.55 0.01 -0.03 -0.04 1.41 0.80 1p0fA1 LEU 1278 H -0.20 0.47 -0.18 -0.55 8.37 7.91 1p0fA1 LEU 1278 HA -0.10 0.07 0.30 -0.75 4.35 3.86 1p0fA1 LEU 1278 HB2 -0.11 -0.03 0.05 -0.04 1.64 1.51 1p0fA1 LEU 1278 HB3 -0.14 0.04 0.14 -0.04 1.64 1.64 1p0fA1 LEU 1278 HG -0.12 0.04 -0.30 -0.04 1.64 1.23 1p0fA1 LEU 1278 HD13 -0.08 0.01 -0.12 -0.04 0.93 0.71 1p0fA1 LEU 1278 HD23 -0.09 -0.03 -0.10 -0.04 0.89 0.63 1p0fA1 GLN 1279 H -0.21 0.46 -0.14 -0.55 8.47 8.03 1p0fA1 GLN 1279 HA -0.16 0.15 0.41 -0.75 4.36 4.00 1p0fA1 GLN 1279 HB2 -0.77 -0.05 0.02 -0.04 2.15 1.31 1p0fA1 GLN 1279 HB3 -0.61 -0.04 0.07 -0.04 2.02 1.40 1p0fA1 GLN 1279 HG2 -0.29 0.01 -0.00 -0.04 2.40 2.08 1p0fA1 GLN 1279 HG3 -0.31 0.13 0.08 -0.04 2.39 2.25 1p0fA1 GLN 1279 HE21 -0.25 -0.06 -0.06 -0.04 6.97 6.56 1p0fA1 GLN 1279 HE22 -0.28 0.08 -0.11 -0.04 7.69 7.34 1p0fA1 SER 1280 H -0.04 0.26 -0.73 -0.55 8.46 7.41 1p0fA1 SER 1280 HA 0.14 0.06 0.60 -0.75 4.49 4.54 1p0fA1 SER 1280 HB2 0.28 -0.07 0.02 -0.04 3.95 4.14 1p0fA1 SER 1280 HB3 0.17 0.15 0.05 -0.04 3.93 4.26 1p0fA1 THR 1281 H -0.01 0.38 -0.36 -0.55 8.28 7.75 1p0fA1 THR 1281 HA 0.04 0.01 0.67 -0.75 4.39 4.36 1p0fA1 THR 1281 HB -0.02 -0.00 -0.03 -0.04 4.32 4.23 1p0fA1 THR 1281 HG23 0.00 0.02 -0.28 -0.04 1.22 0.92 1p0fA1 TYR 1282 H 0.11 0.64 -0.00 -0.55 8.29 8.49 1p0fA1 TYR 1282 HA -0.03 0.31 0.36 -0.75 4.56 4.45 1p0fA1 TYR 1282 HB2 -0.05 0.24 -0.19 -0.04 3.06 3.02 1p0fA1 TYR 1282 HB3 -0.08 -0.08 0.01 -0.04 2.98 2.79 1p0fA1 TYR 1282 HD2 -0.04 0.10 -0.06 -0.04 7.15 7.10 1p0fA1 TYR 1282 HE2 -0.03 0.03 -0.00 -0.04 6.85 6.80 1p0fA1 CYS 1283 H -0.26 0.20 0.20 -0.55 8.50 8.10 1p0fA1 CYS 1283 HA -0.18 0.16 0.32 -0.75 4.58 4.12 1p0fA1 CYS 1283 HB2 -0.16 -0.03 0.09 -0.04 2.97 2.83 1p0fA1 CYS 1283 HB3 -0.14 0.04 0.15 -0.04 2.97 2.97 1p0fA1 GLY 1284 H -1.45 0.00 -0.39 -0.55 8.43 6.04 1p0fA1 GLY 1284 HA2 -0.26 0.30 0.44 -0.51 4.01 3.98 1p0fA1 GLY 1284 HA3 -0.46 -0.06 0.24 -0.51 4.01 3.22 1p0fA1 SER 1285 H -0.12 -0.01 -0.23 -0.55 8.46 7.56 1p0fA1 SER 1285 HA -0.05 0.48 0.47 -0.75 4.49 4.63 1p0fA1 SER 1285 HB2 -0.02 -0.02 0.16 -0.04 3.95 4.03 1p0fA1 SER 1285 HB3 0.02 0.11 -0.10 -0.04 3.93 3.92 1p0fA1 GLY 1286 H -0.06 0.38 0.08 -0.55 8.43 8.28 1p0fA1 GLY 1286 HA2 -0.12 0.14 0.54 -0.51 4.01 4.06 1p0fA1 GLY 1286 HA3 -0.05 -0.02 0.29 -0.51 4.01 3.72 1p0fA1 VAL 1287 H -0.17 0.59 0.40 -0.55 8.24 8.51 1p0fA1 VAL 1287 HA -0.03 0.18 1.10 -0.75 4.13 4.63 1p0fA1 VAL 1287 HB 0.11 -0.02 0.26 -0.04 2.12 2.43 1p0fA1 VAL 1287 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.84 1p0fA1 VAL 1287 HG23 -0.01 0.06 -0.01 -0.04 0.95 0.96 1p0fA1 THR 1288 H -0.01 0.66 0.34 -0.55 8.28 8.72 1p0fA1 THR 1288 HA 0.01 0.25 1.13 -0.75 4.39 5.04 1p0fA1 THR 1288 HB -0.05 -0.01 0.17 -0.04 4.32 4.39 1p0fA1 THR 1288 HG23 -0.07 -0.05 -0.24 -0.04 1.22 0.81 1p0fA1 VAL 1289 H 0.02 0.69 0.41 -0.55 8.24 8.80 1p0fA1 VAL 1289 HA -0.01 0.39 1.04 -0.75 4.13 4.81 1p0fA1 VAL 1289 HB 0.01 -0.07 0.16 -0.04 2.12 2.18 1p0fA1 VAL 1289 HG13 -0.01 -0.04 -0.24 -0.04 0.97 0.64 1p0fA1 VAL 1289 HG23 0.01 0.04 -0.25 -0.04 0.95 0.70 1p0fA1 VAL 1290 H -0.02 0.75 0.40 -0.55 8.24 8.83 1p0fA1 VAL 1290 HA -0.01 -0.04 1.00 -0.75 4.13 4.33 1p0fA1 VAL 1290 HB -0.01 -0.05 0.02 -0.04 2.12 2.04 1p0fA1 VAL 1290 HG13 -0.04 -0.00 -0.06 -0.04 0.97 0.82 1p0fA1 VAL 1290 HG23 -0.02 0.06 0.01 -0.04 0.95 0.96 1p0fA1 LEU 1291 H 0.02 0.18 0.34 -0.55 8.37 8.37 1p0fA1 LEU 1291 HA 0.03 0.26 1.01 -0.75 4.35 4.89 1p0fA1 LEU 1291 HB2 0.04 0.03 0.15 -0.04 1.64 1.82 1p0fA1 LEU 1291 HB3 0.06 -0.11 0.03 -0.04 1.64 1.58 1p0fA1 LEU 1291 HG 0.02 0.06 -0.27 -0.04 1.64 1.42 1p0fA1 LEU 1291 HD13 0.03 -0.02 -0.15 -0.04 0.93 0.75 1p0fA1 LEU 1291 HD23 0.02 0.01 -0.10 -0.04 0.89 0.79 1p0fA1 GLY 1292 H 0.03 -0.06 0.11 -0.55 8.43 7.97 1p0fA1 GLY 1292 HA2 0.04 0.09 0.37 -0.51 4.01 4.00 1p0fA1 GLY 1292 HA3 0.04 -0.22 0.18 -0.51 4.01 3.50 1p0fA1 LEU 1293 H 0.03 0.15 0.09 -0.55 8.37 8.09 1p0fA1 LEU 1293 HA 0.01 0.18 0.87 -0.75 4.35 4.66 1p0fA1 LEU 1293 HB2 0.02 -0.10 0.09 -0.04 1.64 1.61 1p0fA1 LEU 1293 HB3 0.02 0.21 -0.04 -0.04 1.64 1.79 1p0fA1 LEU 1293 HG 0.01 0.08 -0.11 -0.04 1.64 1.58 1p0fA1 LEU 1293 HD13 0.03 -0.07 -0.12 -0.04 0.93 0.73 1p0fA1 LEU 1293 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 1p0fA1 ALA 1294 H 0.01 0.13 -0.01 -0.55 8.40 7.99 1p0fA1 ALA 1294 HA 0.03 0.26 0.70 -0.75 4.34 4.57 1p0fA1 ALA 1294 HB3 0.02 -0.06 -0.06 -0.04 1.41 1.27 1p0fA1 SER 1295 H 0.03 -0.00 0.16 -0.55 8.46 8.10 1p0fA1 SER 1295 HA 0.03 0.23 0.48 -0.75 4.49 4.48 1p0fA1 SER 1295 HB2 0.03 -0.01 0.19 -0.04 3.95 4.12 1p0fA1 SER 1295 HB3 0.02 -0.14 0.11 -0.04 3.93 3.89 1p0fA1 PRO 1296 HA 0.02 0.09 0.44 -0.51 4.44 4.47 1p0fA1 PRO 1296 HB2 0.02 -0.06 0.10 -0.04 2.28 2.30 1p0fA1 PRO 1296 HB3 0.02 0.02 0.11 -0.04 2.02 2.12 1p0fA1 PRO 1296 HG2 0.03 0.05 0.08 -0.04 2.03 2.16 1p0fA1 PRO 1296 HG3 0.02 0.13 0.17 -0.04 2.03 2.32 1p0fA1 PRO 1296 HD2 0.03 0.01 0.26 -0.04 3.68 3.95 1p0fA1 PRO 1296 HD3 0.03 0.29 0.41 -0.04 3.65 4.35 1p0fA1 ASN 1297 H 0.02 0.04 -0.21 -0.55 8.53 7.83 1p0fA1 ASN 1297 HA 0.01 0.22 0.74 -0.75 4.76 4.98 1p0fA1 ASN 1297 HB2 0.02 -0.04 0.02 -0.04 2.88 2.83 1p0fA1 ASN 1297 HB3 0.01 -0.01 0.08 -0.04 2.79 2.83 1p0fA1 ASN 1297 HD21 0.01 0.02 -0.02 -0.04 7.03 7.01 1p0fA1 ASN 1297 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.69 1p0fA1 GLU 1298 H 0.01 0.35 -0.26 -0.55 8.60 8.15 1p0fA1 GLU 1298 HA 0.01 0.02 0.46 -0.75 4.29 4.02 1p0fA1 GLU 1298 HB2 0.01 0.08 -0.01 -0.04 2.09 2.13 1p0fA1 GLU 1298 HB3 0.01 -0.08 0.03 -0.04 1.99 1.91 1p0fA1 GLU 1298 HG2 0.02 0.02 0.00 -0.04 2.34 2.34 1p0fA1 GLU 1298 HG3 0.02 0.03 0.07 -0.04 2.34 2.41 1p0fA1 ARG 1299 H 0.00 0.16 0.19 -0.55 8.46 8.26 1p0fA1 ARG 1299 HA -0.00 0.19 0.83 -0.75 4.34 4.60 1p0fA1 ARG 1299 HB2 -0.00 -0.05 -0.00 -0.04 1.90 1.81 1p0fA1 ARG 1299 HB3 -0.01 0.02 -0.06 -0.04 1.80 1.71 1p0fA1 ARG 1299 HG2 0.00 0.16 -0.47 -0.04 1.67 1.33 1p0fA1 ARG 1299 HG3 -0.00 -0.03 -0.08 -0.04 1.67 1.52 1p0fA1 ARG 1299 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.11 1p0fA1 ARG 1299 HD3 -0.00 0.08 0.03 -0.04 3.22 3.29 1p0fA1 LEU 1300 H -0.01 0.21 0.08 -0.55 8.37 8.11 1p0fA1 LEU 1300 HA -0.02 0.11 0.65 -0.75 4.35 4.34 1p0fA1 LEU 1300 HB2 -0.02 -0.02 0.02 -0.04 1.64 1.58 1p0fA1 LEU 1300 HB3 -0.02 0.02 0.12 -0.04 1.64 1.72 1p0fA1 LEU 1300 HG -0.04 0.04 -0.27 -0.04 1.64 1.33 1p0fA1 LEU 1300 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.78 1p0fA1 LEU 1300 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.70 1p0fA1 PRO 1301 HA -0.02 0.11 0.45 -0.51 4.44 4.48 1p0fA1 PRO 1301 HB2 -0.02 -0.02 0.20 -0.04 2.28 2.41 1p0fA1 PRO 1301 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 1p0fA1 PRO 1301 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.05 1p0fA1 PRO 1301 HG3 -0.01 0.08 -0.00 -0.04 2.03 2.06 1p0fA1 PRO 1301 HD2 -0.02 0.03 0.13 -0.04 3.68 3.78 1p0fA1 PRO 1301 HD3 -0.01 0.32 0.36 -0.04 3.65 4.28 1p0fA1 LEU 1302 H -0.02 0.41 0.12 -0.55 8.37 8.32 1p0fA1 LEU 1302 HA -0.04 0.06 0.56 -0.75 4.35 4.17 1p0fA1 LEU 1302 HB2 -0.04 -0.02 -0.06 -0.04 1.64 1.48 1p0fA1 LEU 1302 HB3 -0.03 0.02 0.08 -0.04 1.64 1.67 1p0fA1 LEU 1302 HG -0.04 -0.04 -0.56 -0.04 1.64 0.96 1p0fA1 LEU 1302 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.71 1p0fA1 LEU 1302 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 1p0fA1 ASP 1303 H -0.05 0.18 0.15 -0.55 8.40 8.13 1p0fA1 ASP 1303 HA -0.03 0.18 0.67 -0.75 4.63 4.69 1p0fA1 ASP 1303 HB2 -0.03 0.08 0.08 -0.04 2.71 2.80 1p0fA1 ASP 1303 HB3 -0.05 0.00 0.20 -0.04 2.70 2.81 1p0fA1 PRO 1304 HA -0.04 0.09 0.36 -0.51 4.44 4.35 1p0fA1 PRO 1304 HB2 -0.03 0.01 0.04 -0.04 2.28 2.26 1p0fA1 PRO 1304 HB3 -0.03 0.07 0.08 -0.04 2.02 2.10 1p0fA1 PRO 1304 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 1p0fA1 PRO 1304 HG3 -0.02 0.09 0.08 -0.04 2.03 2.13 1p0fA1 PRO 1304 HD2 -0.02 0.04 0.23 -0.04 3.68 3.89 1p0fA1 PRO 1304 HD3 -0.03 0.44 0.39 -0.04 3.65 4.41 1p0fA1 LEU 1305 H -0.03 0.11 -0.32 -0.55 8.37 7.58 1p0fA1 LEU 1305 HA -0.04 0.07 0.39 -0.75 4.35 4.02 1p0fA1 LEU 1305 HB2 -0.04 0.00 -0.02 -0.04 1.64 1.54 1p0fA1 LEU 1305 HB3 -0.04 0.06 0.03 -0.04 1.64 1.65 1p0fA1 LEU 1305 HG -0.03 -0.06 0.03 -0.04 1.64 1.55 1p0fA1 LEU 1305 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.87 1p0fA1 LEU 1305 HD23 -0.03 0.01 -0.00 -0.04 0.89 0.83 1p0fA1 LEU 1306 H -0.05 0.47 -0.31 -0.55 8.37 7.92 1p0fA1 LEU 1306 HA -0.07 0.08 0.43 -0.75 4.35 4.03 1p0fA1 LEU 1306 HB2 -0.07 0.10 0.04 -0.04 1.64 1.67 1p0fA1 LEU 1306 HB3 -0.09 0.04 -0.02 -0.04 1.64 1.53 1p0fA1 LEU 1306 HG -0.07 -0.08 0.04 -0.04 1.64 1.48 1p0fA1 LEU 1306 HD13 -0.11 -0.03 0.01 -0.04 0.93 0.76 1p0fA1 LEU 1306 HD23 -0.11 0.01 -0.01 -0.04 0.89 0.75 1p0fA1 LEU 1307 H -0.05 0.38 -0.28 -0.55 8.37 7.86 1p0fA1 LEU 1307 HA -0.06 0.17 0.79 -0.75 4.35 4.49 1p0fA1 LEU 1307 HB2 -0.04 0.06 0.10 -0.04 1.64 1.72 1p0fA1 LEU 1307 HB3 -0.04 0.11 0.01 -0.04 1.64 1.68 1p0fA1 LEU 1307 HG -0.05 -0.08 -0.12 -0.04 1.64 1.34 1p0fA1 LEU 1307 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 1p0fA1 LEU 1307 HD23 -0.05 0.03 -0.28 -0.04 0.89 0.55 1p0fA1 LEU 1308 H -0.05 0.26 0.05 -0.55 8.37 8.09 1p0fA1 LEU 1308 HA -0.04 0.05 0.35 -0.75 4.35 3.96 1p0fA1 LEU 1308 HB2 -0.04 0.04 0.14 -0.04 1.64 1.74 1p0fA1 LEU 1308 HB3 -0.04 0.00 0.00 -0.04 1.64 1.57 1p0fA1 LEU 1308 HG -0.03 0.08 -0.02 -0.04 1.64 1.63 1p0fA1 LEU 1308 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.75 1p0fA1 LEU 1308 HD23 -0.03 0.00 0.02 -0.04 0.89 0.84 1p0fA1 THR 1309 H -0.07 0.16 -0.39 -0.55 8.28 7.43 1p0fA1 THR 1309 HA -0.07 0.01 0.49 -0.75 4.39 4.07 1p0fA1 THR 1309 HB -0.13 -0.05 -0.02 -0.04 4.32 4.08 1p0fA1 THR 1309 HG23 -0.08 -0.03 0.00 -0.04 1.22 1.08 1p0fA1 GLY 1310 H -0.07 0.30 -0.19 -0.55 8.43 7.92 1p0fA1 GLY 1310 HA2 -0.05 -0.07 0.21 -0.51 4.01 3.59 1p0fA1 GLY 1310 HA3 -0.08 0.31 0.84 -0.51 4.01 4.58 1p0fA1 ARG 1311 H -0.08 0.03 0.17 -0.55 8.46 8.03 1p0fA1 ARG 1311 HA -0.07 0.30 0.63 -0.75 4.34 4.44 1p0fA1 ARG 1311 HB2 -0.07 -0.05 0.19 -0.04 1.90 1.93 1p0fA1 ARG 1311 HB3 -0.06 -0.05 -0.02 -0.04 1.80 1.62 1p0fA1 ARG 1311 HG2 -0.09 0.05 -0.06 -0.04 1.67 1.52 1p0fA1 ARG 1311 HG3 -0.11 0.01 0.03 -0.04 1.67 1.56 1p0fA1 ARG 1311 HD2 -0.09 -0.02 -0.05 -0.04 3.22 3.03 1p0fA1 ARG 1311 HD3 -0.07 -0.04 -0.10 -0.04 3.22 2.96 1p0fA1 SER 1312 H -0.05 0.66 0.36 -0.55 8.46 8.89 1p0fA1 SER 1312 HA -0.03 0.09 0.85 -0.75 4.49 4.65 1p0fA1 SER 1312 HB2 -0.02 0.01 0.12 -0.04 3.95 4.02 1p0fA1 SER 1312 HB3 -0.02 -0.05 -0.01 -0.04 3.93 3.81 1p0fA1 LEU 1313 H -0.03 0.25 0.16 -0.55 8.37 8.21 1p0fA1 LEU 1313 HA -0.03 0.22 0.98 -0.75 4.35 4.77 1p0fA1 LEU 1313 HB2 -0.05 0.02 -0.09 -0.04 1.64 1.48 1p0fA1 LEU 1313 HB3 -0.04 -0.02 0.11 -0.04 1.64 1.65 1p0fA1 LEU 1313 HG -0.04 -0.00 -0.18 -0.04 1.64 1.38 1p0fA1 LEU 1313 HD13 -0.05 0.02 -0.01 -0.04 0.93 0.85 1p0fA1 LEU 1313 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.70 1p0fA1 LYS 1314 H -0.02 0.72 0.42 -0.55 8.42 8.98 1p0fA1 LYS 1314 HA -0.03 0.11 0.82 -0.75 4.32 4.47 1p0fA1 LYS 1314 HB2 -0.02 0.02 0.10 -0.04 1.87 1.93 1p0fA1 LYS 1314 HB3 -0.02 0.06 -0.08 -0.04 1.79 1.71 1p0fA1 LYS 1314 HG2 -0.00 -0.02 -0.22 -0.04 1.46 1.18 1p0fA1 LYS 1314 HG3 -0.01 -0.09 -0.13 -0.04 1.46 1.18 1p0fA1 LYS 1314 HD2 0.01 0.09 -0.24 -0.04 1.69 1.51 1p0fA1 LYS 1314 HD3 -0.02 -0.05 -0.16 -0.04 1.68 1.41 1p0fA1 LYS 1314 HE2 -0.01 -0.09 -0.05 -0.04 2.99 2.80 1p0fA1 LYS 1314 HE3 0.00 -0.03 -0.10 -0.04 2.99 2.82 1p0fA1 GLY 1315 H -0.03 0.28 0.26 -0.55 8.43 8.39 1p0fA1 GLY 1315 HA2 -0.02 0.19 0.89 -0.51 4.01 4.55 1p0fA1 GLY 1315 HA3 -0.03 0.02 0.38 -0.51 4.01 3.87 1p0fA1 SER 1316 H -0.01 0.42 0.27 -0.55 8.46 8.60 1p0fA1 SER 1316 HA -0.04 0.08 0.46 -0.75 4.49 4.24 1p0fA1 SER 1316 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.91 1p0fA1 SER 1316 HB3 -0.03 0.23 -0.22 -0.04 3.93 3.87 1p0fA1 VAL 1317 H 0.06 0.23 0.15 -0.55 8.24 8.13 1p0fA1 VAL 1317 HA 0.17 0.20 0.93 -0.75 4.13 4.68 1p0fA1 VAL 1317 HB 0.20 0.01 0.03 -0.04 2.12 2.32 1p0fA1 VAL 1317 HG13 0.39 0.01 -0.07 -0.04 0.97 1.26 1p0fA1 VAL 1317 HG23 0.07 0.02 -0.10 -0.04 0.95 0.90 1p0fA1 PHE 1318 H 0.45 0.15 0.11 -0.55 8.34 8.50 1p0fA1 PHE 1318 HA 0.26 0.02 0.26 -0.75 4.62 4.40 1p0fA1 PHE 1318 HB2 -0.17 -0.06 -0.09 -0.04 3.15 2.78 1p0fA1 PHE 1318 HB3 0.02 0.20 -0.04 -0.04 3.06 3.20 1p0fA1 PHE 1318 HD2 0.15 0.10 -0.01 -0.04 7.28 7.47 1p0fA1 PHE 1318 HE2 0.07 0.01 -0.31 -0.04 7.38 7.11 1p0fA1 PHE 1318 HZ -0.02 0.04 -0.05 -0.04 7.32 7.25 1p0fA1 GLY 1319 H 0.13 0.03 -0.47 -0.55 8.43 7.58 1p0fA1 GLY 1319 HA2 -0.01 0.06 0.11 -0.51 4.01 3.67 1p0fA1 GLY 1319 HA3 0.03 0.23 0.33 -0.51 4.01 4.09 1p0fA1 GLY 1320 H 0.05 0.44 -0.50 -0.55 8.43 7.88 1p0fA1 GLY 1320 HA2 -0.01 -0.07 0.20 -0.51 4.01 3.62 1p0fA1 GLY 1320 HA3 -0.14 0.13 0.37 -0.51 4.01 3.86 1p0fA1 PHE 1321 H 0.01 0.37 -0.39 -0.55 8.34 7.78 1p0fA1 PHE 1321 HA -0.01 0.09 0.46 -0.75 4.62 4.41 1p0fA1 PHE 1321 HB2 -0.54 0.10 0.03 -0.04 3.15 2.70 1p0fA1 PHE 1321 HB3 -0.09 -0.01 -0.10 -0.04 3.06 2.81 1p0fA1 PHE 1321 HD2 -0.19 0.03 -0.03 -0.04 7.28 7.05 1p0fA1 PHE 1321 HE2 0.03 -0.02 -0.00 -0.04 7.38 7.35 1p0fA1 PHE 1321 HZ 0.26 0.00 -0.10 -0.04 7.32 7.44 1p0fA1 LYS 1322 H 0.22 0.12 0.16 -0.55 8.42 8.37 1p0fA1 LYS 1322 HA 0.15 0.21 0.76 -0.75 4.32 4.69 1p0fA1 LYS 1322 HB2 0.10 -0.02 0.10 -0.04 1.87 2.02 1p0fA1 LYS 1322 HB3 0.07 -0.13 0.10 -0.04 1.79 1.80 1p0fA1 LYS 1322 HG2 0.06 -0.01 0.08 -0.04 1.46 1.55 1p0fA1 LYS 1322 HG3 0.07 0.11 -0.08 -0.04 1.46 1.52 1p0fA1 LYS 1322 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 1p0fA1 LYS 1322 HD3 0.04 -0.10 0.04 -0.04 1.68 1.63 1p0fA1 LYS 1322 HE2 0.03 0.10 0.03 -0.04 2.99 3.11 1p0fA1 LYS 1322 HE3 0.02 -0.07 -0.01 -0.04 2.99 2.89 1p0fA1 GLY 1323 H 0.07 0.24 0.12 -0.55 8.43 8.32 1p0fA1 GLY 1323 HA2 0.12 0.09 0.32 -0.51 4.01 4.03 1p0fA1 GLY 1323 HA3 0.03 0.11 0.30 -0.51 4.01 3.94 1p0fA1 GLU 1324 H 0.06 0.11 -0.24 -0.55 8.60 7.97 1p0fA1 GLU 1324 HA 0.04 0.10 0.45 -0.75 4.29 4.12 1p0fA1 GLU 1324 HB2 0.03 0.04 0.12 -0.04 2.09 2.24 1p0fA1 GLU 1324 HB3 0.03 0.02 0.10 -0.04 1.99 2.10 1p0fA1 GLU 1324 HG2 0.06 -0.13 -0.02 -0.04 2.34 2.20 1p0fA1 GLU 1324 HG3 0.06 0.05 -0.19 -0.04 2.34 2.22 1p0fA1 GLU 1325 H 0.10 0.56 -0.48 -0.55 8.60 8.24 1p0fA1 GLU 1325 HA 0.06 0.18 0.83 -0.75 4.29 4.61 1p0fA1 GLU 1325 HB2 0.25 0.09 0.05 -0.04 2.09 2.43 1p0fA1 GLU 1325 HB3 0.21 -0.00 0.11 -0.04 1.99 2.26 1p0fA1 GLU 1325 HG2 0.11 0.06 -0.09 -0.04 2.34 2.37 1p0fA1 GLU 1325 HG3 0.13 -0.11 -0.05 -0.04 2.34 2.27 1p0fA1 VAL 1326 H 0.05 0.44 -0.12 -0.55 8.24 8.06 1p0fA1 VAL 1326 HA -0.12 0.05 0.40 -0.75 4.13 3.71 1p0fA1 VAL 1326 HB 0.04 0.10 0.10 -0.04 2.12 2.32 1p0fA1 VAL 1326 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 1p0fA1 VAL 1326 HG23 0.18 0.02 -0.01 -0.04 0.95 1.10 1p0fA1 SER 1327 H 0.01 0.25 -0.16 -0.55 8.46 8.01 1p0fA1 SER 1327 HA -0.01 0.00 0.36 -0.75 4.49 4.10 1p0fA1 SER 1327 HB2 0.01 0.23 0.15 -0.04 3.95 4.29 1p0fA1 SER 1327 HB3 0.01 0.04 0.05 -0.04 3.93 3.98 1p0fA1 ARG 1328 H -0.00 0.20 -0.41 -0.55 8.46 7.70 1p0fA1 ARG 1328 HA -0.00 0.04 0.40 -0.75 4.34 4.03 1p0fA1 ARG 1328 HB2 0.02 0.01 0.11 -0.04 1.90 2.00 1p0fA1 ARG 1328 HB3 0.02 0.16 0.07 -0.04 1.80 2.02 1p0fA1 ARG 1328 HG2 0.02 -0.02 0.04 -0.04 1.67 1.67 1p0fA1 ARG 1328 HG3 0.05 0.04 0.01 -0.04 1.67 1.73 1p0fA1 ARG 1328 HD2 0.05 0.04 -0.23 -0.04 3.22 3.03 1p0fA1 ARG 1328 HD3 0.02 -0.13 -0.04 -0.04 3.22 3.03 1p0fA1 LEU 1329 H -0.08 0.39 -0.18 -0.55 8.37 7.96 1p0fA1 LEU 1329 HA -0.08 0.05 0.41 -0.75 4.35 3.97 1p0fA1 LEU 1329 HB2 -0.19 0.18 0.18 -0.04 1.64 1.77 1p0fA1 LEU 1329 HB3 -0.18 -0.10 -0.05 -0.04 1.64 1.27 1p0fA1 LEU 1329 HG -0.35 0.12 0.02 -0.04 1.64 1.39 1p0fA1 LEU 1329 HD13 -1.13 -0.02 -0.05 -0.04 0.93 -0.31 1p0fA1 LEU 1329 HD23 -0.15 -0.01 -0.05 -0.04 0.89 0.65 1p0fA1 VAL 1330 H -0.04 0.52 -0.14 -0.55 8.24 8.02 1p0fA1 VAL 1330 HA 0.04 -0.03 0.42 -0.75 4.13 3.80 1p0fA1 VAL 1330 HB -0.01 0.13 0.16 -0.04 2.12 2.35 1p0fA1 VAL 1330 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.89 1p0fA1 VAL 1330 HG23 -0.00 0.05 -0.02 -0.04 0.95 0.93 1p0fA1 ASP 1331 H -0.02 0.53 -0.19 -0.55 8.40 8.17 1p0fA1 ASP 1331 HA -0.04 -0.02 0.41 -0.75 4.63 4.23 1p0fA1 ASP 1331 HB2 -0.01 0.19 0.21 -0.04 2.71 3.06 1p0fA1 ASP 1331 HB3 -0.02 -0.02 0.01 -0.04 2.70 2.63 1p0fA1 ASP 1332 H -0.02 0.60 -0.08 -0.55 8.40 8.35 1p0fA1 ASP 1332 HA -0.01 0.04 0.39 -0.75 4.63 4.30 1p0fA1 ASP 1332 HB2 -0.04 0.11 0.13 -0.04 2.71 2.87 1p0fA1 ASP 1332 HB3 -0.01 -0.07 -0.02 -0.04 2.70 2.57 1p0fA1 TYR 1333 H 0.03 0.48 -0.27 -0.55 8.29 7.98 1p0fA1 TYR 1333 HA -0.19 0.19 0.60 -0.75 4.56 4.40 1p0fA1 TYR 1333 HB2 -0.29 -0.06 0.10 -0.04 3.06 2.77 1p0fA1 TYR 1333 HB3 -0.17 0.17 0.23 -0.04 2.98 3.18 1p0fA1 TYR 1333 HD2 -0.20 0.20 0.15 -0.04 7.15 7.26 1p0fA1 TYR 1333 HE2 -0.16 -0.06 -0.06 -0.04 6.85 6.53 1p0fA1 MET 1334 H -0.13 0.54 -0.06 -0.55 8.47 8.26 1p0fA1 MET 1334 HA -0.42 0.03 0.53 -0.75 4.52 3.90 1p0fA1 MET 1334 HB2 -0.13 0.11 0.15 -0.04 2.15 2.23 1p0fA1 MET 1334 HB3 -0.16 -0.03 0.09 -0.04 2.03 1.89 1p0fA1 MET 1334 HG2 -0.32 -0.02 0.05 -0.04 2.63 2.30 1p0fA1 MET 1334 HG3 -0.27 0.05 0.07 -0.04 2.56 2.38 1p0fA1 MET 1334 HE3 -0.06 0.05 -0.16 -0.04 2.10 1.89 1p0fA1 LYS 1335 H -0.08 0.29 -0.45 -0.55 8.42 7.63 1p0fA1 LYS 1335 HA -0.06 0.12 0.70 -0.75 4.32 4.33 1p0fA1 LYS 1335 HB2 -0.03 0.02 0.12 -0.04 1.87 1.95 1p0fA1 LYS 1335 HB3 -0.03 -0.02 0.14 -0.04 1.79 1.84 1p0fA1 LYS 1335 HG2 -0.04 -0.02 -0.01 -0.04 1.46 1.36 1p0fA1 LYS 1335 HG3 -0.04 0.12 -0.04 -0.04 1.46 1.46 1p0fA1 LYS 1335 HD2 -0.01 -0.02 -0.10 -0.04 1.69 1.52 1p0fA1 LYS 1335 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1p0fA1 LYS 1335 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1p0fA1 LYS 1335 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1p0fA1 LYS 1336 H -0.10 0.30 -0.50 -0.55 8.42 7.57 1p0fA1 LYS 1336 HA -0.07 0.06 0.23 -0.75 4.32 3.78 1p0fA1 LYS 1336 HB2 -0.04 0.28 0.06 -0.04 1.87 2.13 1p0fA1 LYS 1336 HB3 -0.04 -0.07 0.12 -0.04 1.79 1.76 1p0fA1 LYS 1336 HG2 -0.08 -0.05 -0.06 -0.04 1.46 1.23 1p0fA1 LYS 1336 HG3 -0.08 0.04 -0.41 -0.04 1.46 0.97 1p0fA1 LYS 1336 HD2 -0.03 0.04 -0.10 -0.04 1.69 1.57 1p0fA1 LYS 1336 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 1p0fA1 LYS 1336 HE2 -0.04 -0.05 -0.03 -0.04 2.99 2.83 1p0fA1 LYS 1336 HE3 -0.05 0.05 -0.05 -0.04 2.99 2.90 1p0fA1 LYS 1337 H -0.02 0.38 -0.21 -0.55 8.42 8.01 1p0fA1 LYS 1337 HA 0.01 0.10 0.43 -0.75 4.32 4.10 1p0fA1 LYS 1337 HB2 0.00 -0.05 0.05 -0.04 1.87 1.84 1p0fA1 LYS 1337 HB3 0.03 -0.00 -0.01 -0.04 1.79 1.77 1p0fA1 LYS 1337 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 1p0fA1 LYS 1337 HG3 -0.01 0.02 -0.04 -0.04 1.46 1.39 1p0fA1 LYS 1337 HD2 0.01 -0.09 0.04 -0.04 1.69 1.61 1p0fA1 LYS 1337 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 1p0fA1 LYS 1337 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1p0fA1 LYS 1337 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1p0fA1 ILE 1338 H -0.02 0.24 -0.17 -0.55 8.25 7.74 1p0fA1 ILE 1338 HA 0.00 0.24 0.72 -0.75 4.18 4.39 1p0fA1 ILE 1338 HB -0.11 -0.07 -0.12 -0.04 1.89 1.55 1p0fA1 ILE 1338 HG12 -0.07 0.00 -0.32 -0.04 1.49 1.06 1p0fA1 ILE 1338 HG13 -0.16 -0.13 -0.01 -0.04 1.21 0.87 1p0fA1 ILE 1338 HG23 -0.02 0.03 -0.22 -0.04 0.93 0.68 1p0fA1 ILE 1338 HD13 -0.30 0.04 -0.07 -0.04 0.88 0.51 1p0fA1 ASN 1339 H -0.16 0.28 -0.04 -0.55 8.53 8.07 1p0fA1 ASN 1339 HA -0.23 0.20 0.84 -0.75 4.76 4.81 1p0fA1 ASN 1339 HB2 -0.85 0.06 0.16 -0.04 2.88 2.21 1p0fA1 ASN 1339 HB3 -1.82 -0.09 0.09 -0.04 2.79 0.93 1p0fA1 ASN 1339 HD21 -0.11 0.14 -0.07 -0.04 7.03 6.96 1p0fA1 ASN 1339 HD22 -0.19 0.00 -0.02 -0.04 7.74 7.49 1p0fA1 VAL 1340 H -0.65 0.37 -0.15 -0.55 8.24 7.26 1p0fA1 VAL 1340 HA -0.62 0.07 0.26 -0.75 4.13 3.08 1p0fA1 VAL 1340 HB -1.87 0.01 -0.04 -0.04 2.12 0.18 1p0fA1 VAL 1340 HG13 -0.61 -0.02 -0.18 -0.04 0.97 0.13 1p0fA1 VAL 1340 HG23 -1.50 0.04 -0.09 -0.04 0.95 -0.64 1p0fA1 ASN 1341 H -0.21 0.16 -0.23 -0.55 8.53 7.71 1p0fA1 ASN 1341 HA -0.05 -0.01 0.33 -0.75 4.76 4.29 1p0fA1 ASN 1341 HB2 0.12 0.05 0.03 -0.04 2.88 3.04 1p0fA1 ASN 1341 HB3 0.17 -0.06 0.04 -0.04 2.79 2.89 1p0fA1 ASN 1341 HD21 0.28 0.07 -0.08 -0.04 7.03 7.26 1p0fA1 ASN 1341 HD22 0.21 -0.00 -0.10 -0.04 7.74 7.81 1p0fA1 PHE 1342 H 0.05 0.40 -0.52 -0.55 8.34 7.72 1p0fA1 PHE 1342 HA -0.01 0.08 0.35 -0.75 4.62 4.29 1p0fA1 PHE 1342 HB2 0.02 0.23 0.07 -0.04 3.15 3.43 1p0fA1 PHE 1342 HB3 0.03 -0.01 -0.01 -0.04 3.06 3.03 1p0fA1 PHE 1342 HD2 0.03 -0.04 -0.11 -0.04 7.28 7.12 1p0fA1 PHE 1342 HE2 0.03 0.03 -0.03 -0.04 7.38 7.36 1p0fA1 PHE 1342 HZ 0.02 0.02 -0.02 -0.04 7.32 7.31 1p0fA1 LEU 1343 H 0.05 0.46 -0.32 -0.55 8.37 8.01 1p0fA1 LEU 1343 HA -0.05 0.14 0.55 -0.75 4.35 4.23 1p0fA1 LEU 1343 HB2 0.01 0.04 0.00 -0.04 1.64 1.65 1p0fA1 LEU 1343 HB3 0.00 -0.14 0.08 -0.04 1.64 1.53 1p0fA1 LEU 1343 HG 0.12 0.10 -0.03 -0.04 1.64 1.80 1p0fA1 LEU 1343 HD13 0.30 -0.03 -0.09 -0.04 0.93 1.07 1p0fA1 LEU 1343 HD23 0.21 0.02 -0.21 -0.04 0.89 0.87 1p0fA1 VAL 1344 H 0.00 0.45 -0.36 -0.55 8.24 7.79 1p0fA1 VAL 1344 HA -0.04 0.04 0.68 -0.75 4.13 4.05 1p0fA1 VAL 1344 HB -0.00 0.17 0.18 -0.04 2.12 2.42 1p0fA1 VAL 1344 HG13 -0.02 -0.03 -0.18 -0.04 0.97 0.70 1p0fA1 VAL 1344 HG23 -0.04 -0.04 -0.05 -0.04 0.95 0.79 1p0fA1 SER 1345 H -0.07 0.41 0.39 -0.55 8.46 8.65 1p0fA1 SER 1345 HA -0.05 0.26 0.82 -0.75 4.49 4.76 1p0fA1 SER 1345 HB2 -0.07 0.03 0.13 -0.04 3.95 4.00 1p0fA1 SER 1345 HB3 -0.10 0.07 0.05 -0.04 3.93 3.91 1p0fA1 THR 1346 H -0.04 0.29 0.17 -0.55 8.28 8.16 1p0fA1 THR 1346 HA -0.02 0.19 0.75 -0.75 4.39 4.55 1p0fA1 THR 1346 HB -0.04 -0.13 0.04 -0.04 4.32 4.16 1p0fA1 THR 1346 HG23 -0.02 0.00 -0.17 -0.04 1.22 0.99 1p0fA1 LYS 1347 H -0.01 0.28 0.14 -0.55 8.42 8.28 1p0fA1 LYS 1347 HA -0.02 0.23 1.00 -0.75 4.32 4.78 1p0fA1 LYS 1347 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 1p0fA1 LYS 1347 HB3 -0.01 0.04 0.00 -0.04 1.79 1.79 1p0fA1 LYS 1347 HG2 -0.01 -0.02 -0.09 -0.04 1.46 1.30 1p0fA1 LYS 1347 HG3 -0.01 -0.03 -0.30 -0.04 1.46 1.08 1p0fA1 LYS 1347 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.62 1p0fA1 LYS 1347 HD3 -0.00 0.00 -0.05 -0.04 1.68 1.58 1p0fA1 LYS 1347 HE2 -0.00 -0.07 -0.08 -0.04 2.99 2.80 1p0fA1 LYS 1347 HE3 0.00 0.07 -0.09 -0.04 2.99 2.93 1p0fA1 LEU 1348 H -0.00 0.67 0.41 -0.55 8.37 8.90 1p0fA1 LEU 1348 HA 0.01 0.21 0.90 -0.75 4.35 4.71 1p0fA1 LEU 1348 HB2 0.01 0.01 -0.13 -0.04 1.64 1.49 1p0fA1 LEU 1348 HB3 0.01 -0.11 0.11 -0.04 1.64 1.61 1p0fA1 LEU 1348 HG -0.01 -0.08 -0.47 -0.04 1.64 1.05 1p0fA1 LEU 1348 HD13 -0.01 0.02 -0.19 -0.04 0.93 0.71 1p0fA1 LEU 1348 HD23 -0.00 0.05 -0.09 -0.04 0.89 0.80 1p0fA1 THR 1349 H 0.02 0.12 0.18 -0.55 8.28 8.05 1p0fA1 THR 1349 HA 0.08 0.37 0.91 -0.75 4.39 4.99 1p0fA1 THR 1349 HB 0.02 -0.03 0.16 -0.04 4.32 4.43 1p0fA1 THR 1349 HG23 0.03 0.06 -0.01 -0.04 1.22 1.25 1p0fA1 LEU 1350 H 0.05 0.28 0.07 -0.55 8.37 8.22 1p0fA1 LEU 1350 HA 0.02 0.07 0.26 -0.75 4.35 3.95 1p0fA1 LEU 1350 HB2 -0.36 0.07 -0.01 -0.04 1.64 1.29 1p0fA1 LEU 1350 HB3 -0.15 -0.00 0.03 -0.04 1.64 1.48 1p0fA1 LEU 1350 HG -0.13 0.01 -0.31 -0.04 1.64 1.17 1p0fA1 LEU 1350 HD13 -0.11 -0.00 -0.11 -0.04 0.93 0.67 1p0fA1 LEU 1350 HD23 -0.39 0.01 -0.28 -0.04 0.89 0.19 1p0fA1 ASP 1351 H -0.02 0.10 -0.21 -0.55 8.40 7.72 1p0fA1 ASP 1351 HA -0.03 0.10 0.35 -0.75 4.63 4.30 1p0fA1 ASP 1351 HB2 -0.01 -0.03 0.00 -0.04 2.71 2.64 1p0fA1 ASP 1351 HB3 -0.01 0.07 0.02 -0.04 2.70 2.73 1p0fA1 GLN 1352 H -0.00 0.34 -0.48 -0.55 8.47 7.77 1p0fA1 GLN 1352 HA -0.00 0.20 0.74 -0.75 4.36 4.55 1p0fA1 GLN 1352 HB2 0.00 0.00 0.09 -0.04 2.15 2.21 1p0fA1 GLN 1352 HB3 0.00 -0.04 0.17 -0.04 2.02 2.12 1p0fA1 GLN 1352 HG2 0.00 0.08 -0.01 -0.04 2.40 2.42 1p0fA1 GLN 1352 HG3 0.00 -0.07 -0.07 -0.04 2.39 2.21 1p0fA1 GLN 1352 HE21 0.00 0.07 0.03 -0.04 6.97 7.03 1p0fA1 GLN 1352 HE22 0.00 0.02 0.01 -0.04 7.69 7.69 1p0fA1 ILE 1353 H -0.03 0.57 -0.32 -0.55 8.25 7.92 1p0fA1 ILE 1353 HA -0.02 -0.00 0.25 -0.75 4.18 3.65 1p0fA1 ILE 1353 HB -0.12 0.15 0.11 -0.04 1.89 2.00 1p0fA1 ILE 1353 HG12 -0.01 -0.04 -0.18 -0.04 1.49 1.21 1p0fA1 ILE 1353 HG13 -0.24 -0.05 -0.02 -0.04 1.21 0.86 1p0fA1 ILE 1353 HG23 -0.10 0.02 -0.08 -0.04 0.93 0.73 1p0fA1 ILE 1353 HD13 -0.89 -0.00 -0.06 -0.04 0.88 -0.11 1p0fA1 ASN 1354 H -0.01 0.23 -0.29 -0.55 8.53 7.91 1p0fA1 ASN 1354 HA 0.05 0.02 0.43 -0.75 4.76 4.50 1p0fA1 ASN 1354 HB2 -0.01 0.07 0.05 -0.04 2.88 2.95 1p0fA1 ASN 1354 HB3 -0.00 0.04 0.04 -0.04 2.79 2.83 1p0fA1 ASN 1354 HD21 -0.05 0.53 0.09 -0.04 7.03 7.56 1p0fA1 ASN 1354 HD22 -0.03 0.01 0.05 -0.04 7.74 7.73 1p0fA1 LYS 1355 H 0.03 0.47 -0.24 -0.55 8.42 8.13 1p0fA1 LYS 1355 HA 0.04 0.07 0.43 -0.75 4.32 4.11 1p0fA1 LYS 1355 HB2 0.01 -0.00 0.10 -0.04 1.87 1.94 1p0fA1 LYS 1355 HB3 0.01 0.21 0.14 -0.04 1.79 2.11 1p0fA1 LYS 1355 HG2 0.00 0.02 -0.04 -0.04 1.46 1.40 1p0fA1 LYS 1355 HG3 0.01 -0.03 -0.30 -0.04 1.46 1.09 1p0fA1 LYS 1355 HD2 0.02 -0.06 0.07 -0.04 1.69 1.68 1p0fA1 LYS 1355 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1p0fA1 LYS 1355 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.94 1p0fA1 LYS 1355 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.85 1p0fA1 ALA 1356 H 0.06 0.34 -0.26 -0.55 8.40 8.00 1p0fA1 ALA 1356 HA -0.02 0.04 0.36 -0.75 4.34 3.96 1p0fA1 ALA 1356 HB3 -0.05 0.04 0.02 -0.04 1.41 1.38 1p0fA1 PHE 1357 H 0.36 0.30 -0.21 -0.55 8.34 8.23 1p0fA1 PHE 1357 HA 0.01 -0.00 0.42 -0.75 4.62 4.30 1p0fA1 PHE 1357 HB2 0.00 0.12 0.11 -0.04 3.15 3.34 1p0fA1 PHE 1357 HB3 0.02 0.04 -0.02 -0.04 3.06 3.06 1p0fA1 PHE 1357 HD2 -0.01 0.15 -0.00 -0.04 7.28 7.37 1p0fA1 PHE 1357 HE2 -0.09 0.01 -0.25 -0.04 7.38 7.01 1p0fA1 PHE 1357 HZ 0.41 -0.07 -0.10 -0.04 7.32 7.51 1p0fA1 GLU 1358 H 0.13 0.39 -0.28 -0.55 8.60 8.29 1p0fA1 GLU 1358 HA 0.08 0.06 0.43 -0.75 4.29 4.10 1p0fA1 GLU 1358 HB2 0.04 0.13 0.18 -0.04 2.09 2.41 1p0fA1 GLU 1358 HB3 0.04 -0.02 -0.00 -0.04 1.99 1.96 1p0fA1 GLU 1358 HG2 0.05 -0.01 0.01 -0.04 2.34 2.35 1p0fA1 GLU 1358 HG3 0.07 0.12 0.05 -0.04 2.34 2.54 1p0fA1 LEU 1359 H 0.02 0.46 -0.21 -0.55 8.37 8.09 1p0fA1 LEU 1359 HA -0.01 0.03 0.39 -0.75 4.35 4.01 1p0fA1 LEU 1359 HB2 -0.03 0.12 0.13 -0.04 1.64 1.82 1p0fA1 LEU 1359 HB3 -0.04 -0.03 -0.02 -0.04 1.64 1.51 1p0fA1 LEU 1359 HG -0.00 0.14 0.00 -0.04 1.64 1.74 1p0fA1 LEU 1359 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.72 1p0fA1 LEU 1359 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.80 1p0fA1 LEU 1360 H -0.02 0.34 -0.41 -0.55 8.37 7.74 1p0fA1 LEU 1360 HA -0.04 0.01 0.41 -0.75 4.35 3.98 1p0fA1 LEU 1360 HB2 0.00 0.23 0.07 -0.04 1.64 1.90 1p0fA1 LEU 1360 HB3 -0.01 -0.09 0.08 -0.04 1.64 1.58 1p0fA1 LEU 1360 HG -0.13 0.24 0.08 -0.04 1.64 1.79 1p0fA1 LEU 1360 HD13 -0.18 -0.04 -0.06 -0.04 0.93 0.61 1p0fA1 LEU 1360 HD23 -0.08 -0.02 0.02 -0.04 0.89 0.77 1p0fA1 SER 1361 H 0.01 0.41 -0.59 -0.55 8.46 7.75 1p0fA1 SER 1361 HA 0.01 0.11 0.75 -0.75 4.49 4.60 1p0fA1 SER 1361 HB2 0.05 -0.06 -0.01 -0.04 3.95 3.89 1p0fA1 SER 1361 HB3 0.04 0.16 0.08 -0.04 3.93 4.17 1p0fA1 SER 1362 H -0.04 0.46 -0.28 -0.55 8.46 8.05 1p0fA1 SER 1362 HA -0.00 0.11 0.56 -0.75 4.49 4.39 1p0fA1 SER 1362 HB2 -0.02 -0.03 0.02 -0.04 3.95 3.87 1p0fA1 SER 1362 HB3 -0.02 -0.02 0.13 -0.04 3.93 3.98 1p0fA1 GLY 1363 H -0.14 0.08 0.15 -0.55 8.43 7.97 1p0fA1 GLY 1363 HA2 -0.87 -0.03 0.23 -0.51 4.01 2.83 1p0fA1 GLY 1363 HA3 -0.18 0.21 0.89 -0.51 4.01 4.42 1p0fA1 GLN 1364 H -0.10 0.16 0.24 -0.55 8.47 8.23 1p0fA1 GLN 1364 HA -0.03 0.09 0.53 -0.75 4.36 4.19 1p0fA1 GLN 1364 HB2 -0.02 -0.02 0.06 -0.04 2.15 2.12 1p0fA1 GLN 1364 HB3 -0.02 0.10 -0.19 -0.04 2.02 1.87 1p0fA1 GLN 1364 HG2 -0.04 -0.09 -0.16 -0.04 2.40 2.06 1p0fA1 GLN 1364 HG3 -0.04 0.02 -0.25 -0.04 2.39 2.08 1p0fA1 GLN 1364 HE21 -0.01 0.02 -0.06 -0.04 6.97 6.87 1p0fA1 GLN 1364 HE22 -0.02 -0.01 -0.10 -0.04 7.69 7.51 1p0fA1 GLY 1365 H -0.04 0.11 0.09 -0.55 8.43 8.04 1p0fA1 GLY 1365 HA2 -0.10 0.05 0.34 -0.51 4.01 3.78 1p0fA1 GLY 1365 HA3 -0.08 0.09 0.41 -0.51 4.01 3.92 1p0fA1 VAL 1366 H -0.16 0.05 0.09 -0.55 8.24 7.68 1p0fA1 VAL 1366 HA -0.21 0.22 0.93 -0.75 4.13 4.32 1p0fA1 VAL 1366 HB -0.27 0.22 0.29 -0.04 2.12 2.32 1p0fA1 VAL 1366 HG13 -0.21 -0.03 -0.18 -0.04 0.97 0.51 1p0fA1 VAL 1366 HG23 -1.10 0.01 -0.19 -0.04 0.95 -0.37 1p0fA1 ARG 1367 H -0.11 0.50 0.40 -0.55 8.46 8.69 1p0fA1 ARG 1367 HA -0.06 0.18 1.09 -0.75 4.34 4.80 1p0fA1 ARG 1367 HB2 -0.05 0.20 0.04 -0.04 1.90 2.06 1p0fA1 ARG 1367 HB3 -0.04 0.01 -0.10 -0.04 1.80 1.62 1p0fA1 ARG 1367 HG2 -0.01 -0.05 -0.03 -0.04 1.67 1.54 1p0fA1 ARG 1367 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.57 1p0fA1 ARG 1367 HD2 -0.03 0.04 0.05 -0.04 3.22 3.24 1p0fA1 ARG 1367 HD3 -0.04 0.15 0.24 -0.04 3.22 3.52 1p0fA1 SER 1368 H -0.06 0.20 0.28 -0.55 8.46 8.33 1p0fA1 SER 1368 HA -0.04 0.30 1.01 -0.75 4.49 5.00 1p0fA1 SER 1368 HB2 -0.07 -0.06 0.13 -0.04 3.95 3.91 1p0fA1 SER 1368 HB3 -0.04 0.04 -0.04 -0.04 3.93 3.84 1p0fA1 ILE 1369 H -0.03 0.69 0.40 -0.55 8.25 8.75 1p0fA1 ILE 1369 HA -0.03 0.16 0.99 -0.75 4.18 4.54 1p0fA1 ILE 1369 HB -0.05 0.05 -0.08 -0.04 1.89 1.77 1p0fA1 ILE 1369 HG12 -0.03 0.07 0.02 -0.04 1.49 1.51 1p0fA1 ILE 1369 HG13 -0.03 -0.03 -0.32 -0.04 1.21 0.80 1p0fA1 ILE 1369 HG23 -0.04 -0.03 -0.28 -0.04 0.93 0.53 1p0fA1 ILE 1369 HD13 -0.03 0.00 -0.19 -0.04 0.88 0.62 1p0fA1 MET 1370 H -0.05 0.73 0.33 -0.55 8.47 8.94 1p0fA1 MET 1370 HA 0.02 0.23 0.89 -0.75 4.52 4.90 1p0fA1 MET 1370 HB2 0.12 -0.01 -0.04 -0.04 2.15 2.18 1p0fA1 MET 1370 HB3 0.20 -0.06 -0.38 -0.04 2.03 1.76 1p0fA1 MET 1370 HG2 0.02 0.01 -0.44 -0.04 2.63 2.18 1p0fA1 MET 1370 HG3 -0.00 -0.05 -0.39 -0.04 2.56 2.07 1p0fA1 MET 1370 HE3 -0.06 0.03 -0.16 -0.04 2.10 1.86 1p0fA1 ILE 1371 H 0.04 0.61 0.31 -0.55 8.25 8.66 1p0fA1 ILE 1371 HA -0.08 0.21 0.99 -0.75 4.18 4.54 1p0fA1 ILE 1371 HB 0.03 -0.02 0.18 -0.04 1.89 2.03 1p0fA1 ILE 1371 HG12 -0.01 -0.06 -0.07 -0.04 1.49 1.31 1p0fA1 ILE 1371 HG13 -0.00 0.01 -0.01 -0.04 1.21 1.16 1p0fA1 ILE 1371 HG23 0.00 0.06 -0.00 -0.04 0.93 0.95 1p0fA1 ILE 1371 HD13 -0.04 0.01 -0.13 -0.04 0.88 0.68 1p0fA1 TYR 1372 H -0.04 0.57 0.08 -0.55 8.29 8.34 1p0fA1 TYR 1372 HA -0.01 0.01 0.53 -0.75 4.56 4.34 1p0fA1 TYR 1372 HB2 -0.03 0.26 0.09 -0.04 3.06 3.33 1p0fA1 TYR 1372 HB3 -0.02 -0.02 0.08 -0.04 2.98 2.98 1p0fA1 TYR 1372 HD2 -0.03 0.08 -0.35 -0.04 7.15 6.82 1p0fA1 TYR 1372 HE2 0.01 0.11 -0.21 -0.04 6.85 6.72