============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 4 0.840 59.737 -14.106 23.494 -99.200 -91.000 PHE 7 1.000 65.689 -10.363 31.997 -99.200 -91.000 TRP 12 1.040 66.682 -3.909 30.399 -99.200 -91.000 TRP6 12 1.020 67.132 -5.839 29.107 -99.200 -91.000 TYR 43 0.840 65.842 2.769 24.846 -99.200 -91.000 PHE 52 1.000 77.869 -9.193 27.230 -99.200 -91.000 TYR 53 0.840 71.972 -12.450 21.888 -99.200 -91.000 PHE 67 1.000 85.675 -27.362 10.319 -99.200 -91.000 TYR 76 0.840 74.536 -9.438 14.938 -99.200 -91.000 TRP 102 1.040 81.126 -2.441 22.876 -99.200 -91.000 TRP6 102 1.020 78.961 -1.688 23.445 -99.200 -91.000 HIS 105 0.900 80.032 -3.409 17.677 -99.200 -91.000 PHE 116 1.000 64.112 -1.372 0.730 -99.200 -91.000 HIS 118 0.900 55.014 -1.616 -5.036 -99.200 -91.000 PHE 134 1.000 46.620 -1.957 5.890 -99.200 -91.000 TYR 138 0.840 55.902 -1.886 3.473 -99.200 -91.000 HIS 141 0.900 58.920 -10.873 -4.683 -99.200 -91.000 PHE 146 1.000 69.438 -2.798 1.897 -99.200 -91.000 TYR 162 0.840 57.473 7.450 2.511 -99.200 -91.000 HIS 164 0.900 57.299 9.143 7.242 -99.200 -91.000 TYR 167 0.840 51.291 10.281 2.298 -99.200 -91.000 TYR 196 0.840 54.295 -8.944 1.892 -99.200 -91.000 HIS 198 0.900 49.987 -9.103 -2.144 -99.200 -91.000 HIS 201 0.900 58.141 -12.565 1.010 -99.200 -91.000 HIS 202 0.900 57.841 -19.601 -2.175 -99.200 -91.000 PHE 204 1.000 59.431 -16.737 5.097 -99.200 -91.000 PHE 208 1.000 68.328 -13.652 3.141 -99.200 -91.000 PHE 211 1.000 68.616 -9.596 19.691 -99.200 -91.000 TYR 214 0.840 55.953 -6.172 17.853 -99.200 -91.000 TRP 225 1.040 52.963 7.492 22.934 -99.200 -91.000 TRP6 225 1.020 53.863 5.332 23.273 -99.200 -91.000 TYR 226 0.840 49.044 8.624 13.304 -99.200 -91.000 PHE 230 1.000 47.794 15.073 11.572 -99.200 -91.000 PHE 233 1.000 56.004 14.277 11.230 -99.200 -91.000 PHE 238 1.000 50.592 25.622 11.828 -99.200 -91.000 TYR 244 0.840 50.638 14.236 2.681 -99.200 -91.000 PHE 245 1.000 52.087 15.464 8.189 -99.200 -91.000 HIS 246 0.900 50.563 25.043 3.479 -99.200 -91.000 TYR 248 0.840 46.687 16.231 6.966 -99.200 -91.000 TRP 264 1.040 45.612 4.721 16.024 -99.200 -91.000 TRP6 264 1.020 47.767 3.771 15.813 -99.200 -91.000 TRP 269 1.040 43.851 -0.520 16.599 -99.200 -91.000 TRP6 269 1.020 41.511 -0.471 16.933 -99.200 -91.000 HIS 293 0.900 56.953 7.374 23.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sq5A1 MET 1009 HA 0.01 -0.08 0.19 -0.75 4.52 3.89 1sq5A1 MET 1009 HB2 0.00 -0.01 -0.07 -0.04 2.15 2.03 1sq5A1 MET 1009 HB3 0.01 0.02 0.06 -0.04 2.03 2.08 1sq5A1 MET 1009 HG2 0.00 -0.02 0.05 -0.04 2.63 2.62 1sq5A1 MET 1009 HG3 0.00 -0.03 0.04 -0.04 2.56 2.53 1sq5A1 MET 1009 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1sq5A1 THR 1010 H 0.03 0.16 0.16 -0.55 8.28 8.08 1sq5A1 THR 1010 HA 0.04 0.27 0.95 -0.75 4.39 4.90 1sq5A1 THR 1010 HB 0.14 0.02 0.12 -0.04 4.32 4.56 1sq5A1 THR 1010 HG23 0.04 0.00 -0.16 -0.04 1.22 1.05 1sq5A1 PRO 1011 HA -0.07 0.08 0.45 -0.51 4.44 4.40 1sq5A1 PRO 1011 HB2 -0.37 0.06 0.04 -0.04 2.28 1.97 1sq5A1 PRO 1011 HB3 -0.17 0.03 0.16 -0.04 2.02 1.99 1sq5A1 PRO 1011 HG2 -0.03 0.06 0.07 -0.04 2.03 2.10 1sq5A1 PRO 1011 HG3 -0.04 0.05 0.05 -0.04 2.03 2.05 1sq5A1 PRO 1011 HD2 0.12 0.10 0.16 -0.04 3.68 4.02 1sq5A1 PRO 1011 HD3 0.04 0.17 0.23 -0.04 3.65 4.05 1sq5A1 TYR 1012 H 0.15 0.02 -0.83 -0.55 8.29 7.08 1sq5A1 TYR 1012 HA 0.04 0.28 1.10 -0.75 4.56 5.23 1sq5A1 TYR 1012 HB2 0.01 -0.09 -0.11 -0.04 3.06 2.83 1sq5A1 TYR 1012 HB3 0.04 0.08 -0.19 -0.04 2.98 2.86 1sq5A1 TYR 1012 HD2 0.02 -0.08 -0.41 -0.04 7.15 6.64 1sq5A1 TYR 1012 HE2 -0.03 0.04 -0.21 -0.04 6.85 6.61 1sq5A1 LEU 1013 H 0.21 0.95 0.33 -0.55 8.37 9.32 1sq5A1 LEU 1013 HA -0.00 0.06 0.63 -0.75 4.35 4.29 1sq5A1 LEU 1013 HB2 0.34 -0.03 0.15 -0.04 1.64 2.05 1sq5A1 LEU 1013 HB3 -0.03 -0.01 0.04 -0.04 1.64 1.60 1sq5A1 LEU 1013 HG 0.14 0.06 -0.04 -0.04 1.64 1.75 1sq5A1 LEU 1013 HD13 0.28 0.00 -0.03 -0.04 0.93 1.14 1sq5A1 LEU 1013 HD23 0.04 -0.00 0.01 -0.04 0.89 0.89 1sq5A1 GLN 1014 H -0.24 0.18 0.20 -0.55 8.47 8.06 1sq5A1 GLN 1014 HA 0.04 0.31 1.18 -0.75 4.36 5.14 1sq5A1 GLN 1014 HB2 -0.02 0.04 -0.15 -0.04 2.15 1.99 1sq5A1 GLN 1014 HB3 -0.08 -0.03 0.06 -0.04 2.02 1.93 1sq5A1 GLN 1014 HG2 0.00 -0.04 -0.23 -0.04 2.40 2.09 1sq5A1 GLN 1014 HG3 0.01 0.01 -0.05 -0.04 2.39 2.31 1sq5A1 GLN 1014 HE21 -0.00 -0.01 -0.06 -0.04 6.97 6.86 1sq5A1 GLN 1014 HE22 0.01 -0.05 -0.13 -0.04 7.69 7.47 1sq5A1 PHE 1015 H 0.24 0.52 0.31 -0.55 8.34 8.85 1sq5A1 PHE 1015 HA 0.13 0.11 0.93 -0.75 4.62 5.04 1sq5A1 PHE 1015 HB2 0.36 -0.03 0.10 -0.04 3.15 3.54 1sq5A1 PHE 1015 HB3 0.33 -0.05 -0.03 -0.04 3.06 3.28 1sq5A1 PHE 1015 HD2 0.22 0.09 -0.15 -0.04 7.28 7.40 1sq5A1 PHE 1015 HE2 0.18 0.01 -0.13 -0.04 7.38 7.40 1sq5A1 PHE 1015 HZ 0.15 0.02 -0.08 -0.04 7.32 7.37 1sq5A1 ASP 1016 H 0.17 0.09 0.17 -0.55 8.40 8.28 1sq5A1 ASP 1016 HA 0.09 0.31 0.80 -0.75 4.63 5.07 1sq5A1 ASP 1016 HB2 0.07 0.02 0.24 -0.04 2.71 2.99 1sq5A1 ASP 1016 HB3 0.06 0.06 0.15 -0.04 2.70 2.93 1sq5A1 ARG 1017 H 0.08 0.31 0.17 -0.55 8.46 8.46 1sq5A1 ARG 1017 HA 0.14 0.11 0.17 -0.75 4.34 4.00 1sq5A1 ARG 1017 HB2 0.06 0.09 0.21 -0.04 1.90 2.21 1sq5A1 ARG 1017 HB3 0.07 -0.09 0.11 -0.04 1.80 1.85 1sq5A1 ARG 1017 HG2 0.10 -0.02 -0.14 -0.04 1.67 1.57 1sq5A1 ARG 1017 HG3 0.06 0.12 0.02 -0.04 1.67 1.83 1sq5A1 ARG 1017 HD2 0.05 0.03 0.01 -0.04 3.22 3.26 1sq5A1 ARG 1017 HD3 0.06 -0.05 -0.06 -0.04 3.22 3.13 1sq5A1 ASN 1018 H 0.10 0.07 -0.12 -0.55 8.53 8.03 1sq5A1 ASN 1018 HA 0.09 0.12 0.41 -0.75 4.76 4.63 1sq5A1 ASN 1018 HB2 0.08 -0.06 0.06 -0.04 2.88 2.92 1sq5A1 ASN 1018 HB3 0.06 0.08 -0.02 -0.04 2.79 2.88 1sq5A1 ASN 1018 HD21 0.04 0.02 0.02 -0.04 7.03 7.07 1sq5A1 ASN 1018 HD22 0.05 -0.00 0.03 -0.04 7.74 7.77 1sq5A1 GLN 1019 H 0.16 0.01 -0.20 -0.55 8.47 7.90 1sq5A1 GLN 1019 HA 0.14 0.09 0.40 -0.75 4.36 4.24 1sq5A1 GLN 1019 HB2 0.37 -0.01 0.15 -0.04 2.15 2.63 1sq5A1 GLN 1019 HB3 0.33 0.10 0.07 -0.04 2.02 2.48 1sq5A1 GLN 1019 HG2 0.11 0.06 0.06 -0.04 2.40 2.60 1sq5A1 GLN 1019 HG3 0.13 -0.13 0.10 -0.04 2.39 2.45 1sq5A1 GLN 1019 HE21 -0.03 0.09 0.10 -0.04 6.97 7.10 1sq5A1 GLN 1019 HE22 0.08 0.04 0.07 -0.04 7.69 7.84 1sq5A1 TRP 1020 H 0.38 0.49 -0.22 -0.55 7.97 8.08 1sq5A1 TRP 1020 HA -0.10 0.04 0.36 -0.75 4.62 4.16 1sq5A1 TRP 1020 HB2 0.04 -0.06 -0.07 -0.04 3.23 3.10 1sq5A1 TRP 1020 HB3 0.01 0.07 0.00 -0.04 3.23 3.27 1sq5A1 TRP 1020 HD1 -0.07 0.15 -0.08 -0.04 7.22 7.18 1sq5A1 TRP 1020 HE1 -0.10 0.28 0.05 -0.04 10.20 10.39 1sq5A1 TRP 1020 HE3 -0.65 -0.03 -0.08 -0.04 7.59 6.80 1sq5A1 TRP 1020 HZ2 -0.05 -0.06 -0.17 -0.04 7.44 7.11 1sq5A1 TRP 1020 HZ3 -0.43 0.01 -0.13 -0.04 7.13 6.54 1sq5A1 TRP 1020 HH2 -0.05 0.00 -0.10 -0.04 7.19 7.01 1sq5A1 ALA 1021 H 0.19 0.54 -0.07 -0.55 8.40 8.51 1sq5A1 ALA 1021 HA 0.00 0.25 0.57 -0.75 4.34 4.41 1sq5A1 ALA 1021 HB3 0.08 -0.04 0.12 -0.04 1.41 1.52 1sq5A1 ALA 1022 H 0.03 0.37 -0.37 -0.55 8.40 7.87 1sq5A1 ALA 1022 HA -0.01 -0.01 0.39 -0.75 4.34 3.96 1sq5A1 ALA 1022 HB3 0.03 0.03 0.13 -0.04 1.41 1.55 1sq5A1 LEU 1023 H -0.20 0.31 -0.54 -0.55 8.37 7.40 1sq5A1 LEU 1023 HA -0.13 -0.03 0.37 -0.75 4.35 3.81 1sq5A1 LEU 1023 HB2 -0.57 0.30 0.13 -0.04 1.64 1.46 1sq5A1 LEU 1023 HB3 -0.36 -0.09 -0.02 -0.04 1.64 1.13 1sq5A1 LEU 1023 HG -0.30 -0.06 0.02 -0.04 1.64 1.25 1sq5A1 LEU 1023 HD13 -0.19 0.00 0.00 -0.04 0.93 0.71 1sq5A1 LEU 1023 HD23 -1.20 -0.01 -0.00 -0.04 0.89 -0.37 1sq5A1 ARG 1024 H -0.11 0.34 -0.33 -0.55 8.46 7.81 1sq5A1 ARG 1024 HA -0.06 -0.05 0.32 -0.75 4.34 3.80 1sq5A1 ARG 1024 HB2 -0.03 0.04 -0.01 -0.04 1.90 1.86 1sq5A1 ARG 1024 HB3 -0.03 -0.05 -0.12 -0.04 1.80 1.56 1sq5A1 ARG 1024 HG2 -0.03 -0.03 0.00 -0.04 1.67 1.57 1sq5A1 ARG 1024 HG3 -0.10 -0.07 0.07 -0.04 1.67 1.53 1sq5A1 ARG 1024 HD2 -0.00 -0.06 0.21 -0.04 3.22 3.32 1sq5A1 ARG 1024 HD3 -0.02 0.27 0.17 -0.04 3.22 3.60 1sq5A1 ASP 1025 H -0.02 0.06 0.05 -0.55 8.40 7.94 1sq5A1 ASP 1025 HA -0.01 0.20 0.40 -0.75 4.63 4.47 1sq5A1 ASP 1025 HB2 -0.01 0.02 0.22 -0.04 2.71 2.90 1sq5A1 ASP 1025 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.73 1sq5A1 MET 1029 HA -0.06 -0.03 0.09 -0.75 4.52 3.77 1sq5A1 MET 1029 HB2 -0.06 0.01 0.01 -0.04 2.15 2.06 1sq5A1 MET 1029 HB3 -0.12 -0.00 -0.00 -0.04 2.03 1.86 1sq5A1 MET 1029 HG2 -0.06 -0.02 0.02 -0.04 2.63 2.53 1sq5A1 MET 1029 HG3 -0.03 -0.00 -0.01 -0.04 2.56 2.47 1sq5A1 MET 1029 HE3 -0.21 -0.00 -0.03 -0.04 2.10 1.82 1sq5A1 LEU 1031 HA -0.04 -0.06 0.20 -0.75 4.35 3.69 1sq5A1 SER 1032 H -0.04 0.04 0.10 -0.55 8.46 8.02 1sq5A1 SER 1032 HA -0.03 0.25 0.59 -0.75 4.49 4.55 1sq5A1 SER 1032 HB2 -0.03 -0.07 0.22 -0.04 3.95 4.03 1sq5A1 SER 1032 HB3 -0.04 0.17 0.14 -0.04 3.93 4.16 1sq5A1 GLU 1033 H -0.02 0.19 0.19 -0.55 8.60 8.41 1sq5A1 GLU 1033 HA -0.01 0.15 0.47 -0.75 4.29 4.14 1sq5A1 ASP 1034 H -0.02 0.10 -0.02 -0.55 8.40 7.91 1sq5A1 ASP 1034 HA -0.01 0.12 0.42 -0.75 4.63 4.40 1sq5A1 ASP 1034 HB2 -0.02 0.00 0.05 -0.04 2.71 2.71 1sq5A1 ASP 1034 HB3 -0.01 0.09 0.02 -0.04 2.70 2.75 1sq5A1 GLU 1035 H -0.02 0.01 -0.29 -0.55 8.60 7.76 1sq5A1 GLU 1035 HA -0.01 0.11 0.36 -0.75 4.29 4.00 1sq5A1 GLU 1035 HB2 -0.02 0.03 0.02 -0.04 2.09 2.07 1sq5A1 GLU 1035 HB3 -0.02 0.09 -0.01 -0.04 1.99 2.01 1sq5A1 GLU 1035 HG2 -0.02 0.11 -0.02 -0.04 2.34 2.37 1sq5A1 GLU 1035 HG3 -0.03 -0.15 0.05 -0.04 2.34 2.17 1sq5A1 ILE 1036 H -0.02 0.46 -0.32 -0.55 8.25 7.83 1sq5A1 ILE 1036 HA -0.01 0.06 0.45 -0.75 4.18 3.92 1sq5A1 ILE 1036 HB -0.01 0.06 0.07 -0.04 1.89 1.96 1sq5A1 ILE 1036 HG12 -0.01 -0.06 -0.05 -0.04 1.49 1.33 1sq5A1 ILE 1036 HG13 -0.01 0.36 -0.09 -0.04 1.21 1.43 1sq5A1 ILE 1036 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.79 1sq5A1 ILE 1036 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.75 1sq5A1 ALA 1037 H -0.01 0.40 -0.25 -0.55 8.40 7.98 1sq5A1 ALA 1037 HA -0.02 0.04 0.47 -0.75 4.34 4.07 1sq5A1 ALA 1037 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 1sq5A1 ARG 1038 H -0.01 0.40 -0.24 -0.55 8.46 8.06 1sq5A1 ARG 1038 HA -0.01 0.05 0.43 -0.75 4.34 4.05 1sq5A1 ARG 1038 HB2 -0.01 0.06 0.08 -0.04 1.90 1.99 1sq5A1 ARG 1038 HB3 -0.01 0.10 0.08 -0.04 1.80 1.93 1sq5A1 ARG 1038 HG2 -0.01 -0.02 -0.15 -0.04 1.67 1.45 1sq5A1 ARG 1038 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.61 1sq5A1 ARG 1038 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 1sq5A1 ARG 1038 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 1sq5A1 LEU 1039 H -0.02 0.42 -0.25 -0.55 8.37 7.98 1sq5A1 LEU 1039 HA -0.04 0.05 0.42 -0.75 4.35 4.02 1sq5A1 LEU 1039 HB2 -0.02 0.11 0.12 -0.04 1.64 1.81 1sq5A1 LEU 1039 HB3 -0.04 -0.06 -0.04 -0.04 1.64 1.46 1sq5A1 LEU 1039 HG -0.01 0.17 0.05 -0.04 1.64 1.80 1sq5A1 LEU 1039 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 1sq5A1 LEU 1039 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.80 1sq5A1 LYS 1040 H -0.03 0.40 -0.30 -0.55 8.42 7.93 1sq5A1 LYS 1040 HA -0.05 0.13 0.36 -0.75 4.32 4.01 1sq5A1 LYS 1040 HB2 -0.03 0.08 0.12 -0.04 1.87 2.01 1sq5A1 LYS 1040 HB3 -0.03 -0.06 -0.03 -0.04 1.79 1.63 1sq5A1 LYS 1040 HG2 -0.03 0.00 -0.01 -0.04 1.46 1.38 1sq5A1 LYS 1040 HG3 -0.02 0.08 0.03 -0.04 1.46 1.51 1sq5A1 LYS 1040 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.59 1sq5A1 LYS 1040 HD3 -0.03 0.02 0.05 -0.04 1.68 1.67 1sq5A1 LYS 1040 HE2 -0.02 0.06 0.03 -0.04 2.99 3.01 1sq5A1 LYS 1040 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 1sq5A1 GLY 1041 H -0.03 0.43 -0.34 -0.55 8.43 7.95 1sq5A1 GLY 1041 HA2 -0.03 -0.03 0.33 -0.51 4.01 3.78 1sq5A1 GLY 1041 HA3 -0.02 0.04 0.26 -0.51 4.01 3.78 1sq5A1 ILE 1042 H -0.04 0.25 -0.60 -0.55 8.25 7.31 1sq5A1 ILE 1042 HA -0.04 0.01 0.42 -0.75 4.18 3.81 1sq5A1 ILE 1042 HB -0.06 0.23 0.15 -0.04 1.89 2.17 1sq5A1 ILE 1042 HG12 -0.03 -0.08 -0.03 -0.04 1.49 1.31 1sq5A1 ILE 1042 HG13 -0.03 0.25 0.01 -0.04 1.21 1.40 1sq5A1 ILE 1042 HG23 -0.08 -0.05 -0.17 -0.04 0.93 0.59 1sq5A1 ILE 1042 HD13 -0.04 -0.05 -0.20 -0.04 0.88 0.56 1sq5A1 ASN 1043 H -0.07 0.48 -0.20 -0.55 8.53 8.19 1sq5A1 ASN 1043 HA -0.09 0.07 0.60 -0.75 4.76 4.58 1sq5A1 ASN 1043 HB2 -0.13 0.07 -0.24 -0.04 2.88 2.54 1sq5A1 ASN 1043 HB3 -0.14 -0.01 0.08 -0.04 2.79 2.68 1sq5A1 ASN 1043 HD21 -0.26 -0.01 -0.07 -0.04 7.03 6.65 1sq5A1 ASN 1043 HD22 -0.20 -0.02 -0.06 -0.04 7.74 7.42 1sq5A1 GLU 1044 H -0.08 0.18 0.08 -0.55 8.60 8.23 1sq5A1 GLU 1044 HA -0.06 0.14 0.42 -0.75 4.29 4.04 1sq5A1 ASP 1045 H -0.11 -0.01 -0.48 -0.55 8.40 7.25 1sq5A1 ASP 1045 HA -0.07 0.17 0.64 -0.75 4.63 4.62 1sq5A1 ASP 1045 HB2 -0.16 -0.03 -0.04 -0.04 2.71 2.44 1sq5A1 ASP 1045 HB3 -0.11 -0.01 0.07 -0.04 2.70 2.61 1sq5A1 LEU 1046 H -0.10 0.68 -0.24 -0.55 8.37 8.16 1sq5A1 LEU 1046 HA -0.12 -0.02 0.50 -0.75 4.35 3.95 1sq5A1 LEU 1046 HB2 -0.14 -0.08 0.08 -0.04 1.64 1.46 1sq5A1 LEU 1046 HB3 -0.09 0.18 0.10 -0.04 1.64 1.79 1sq5A1 LEU 1046 HG -0.07 -0.01 -0.33 -0.04 1.64 1.19 1sq5A1 LEU 1046 HD13 -0.17 -0.04 -0.03 -0.04 0.93 0.64 1sq5A1 LEU 1046 HD23 -0.15 0.01 -0.06 -0.04 0.89 0.65 1sq5A1 SER 1047 H -0.03 0.14 0.19 -0.55 8.46 8.21 1sq5A1 SER 1047 HA -0.01 0.14 0.53 -0.75 4.49 4.40 1sq5A1 SER 1047 HB2 0.01 0.16 0.13 -0.04 3.95 4.21 1sq5A1 SER 1047 HB3 0.03 0.03 0.21 -0.04 3.93 4.16 1sq5A1 LEU 1048 H 0.00 0.25 0.21 -0.55 8.37 8.29 1sq5A1 LEU 1048 HA 0.02 0.12 0.42 -0.75 4.35 4.16 1sq5A1 LEU 1048 HB2 0.01 -0.02 0.12 -0.04 1.64 1.70 1sq5A1 LEU 1048 HB3 0.01 0.06 0.06 -0.04 1.64 1.73 1sq5A1 LEU 1048 HG -0.01 0.06 0.10 -0.04 1.64 1.75 1sq5A1 LEU 1048 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1sq5A1 LEU 1048 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 1sq5A1 GLU 1049 H 0.02 0.07 -0.15 -0.55 8.60 8.00 1sq5A1 GLU 1049 HA 0.03 0.18 0.49 -0.75 4.29 4.23 1sq5A1 GLU 1049 HB2 0.02 0.03 0.07 -0.04 2.09 2.17 1sq5A1 GLU 1049 HB3 0.03 -0.03 0.01 -0.04 1.99 1.96 1sq5A1 GLU 1049 HG2 0.04 0.00 -0.09 -0.04 2.34 2.24 1sq5A1 GLU 1049 HG3 0.03 0.06 0.03 -0.04 2.34 2.42 1sq5A1 GLU 1050 H 0.06 0.05 -0.31 -0.55 8.60 7.85 1sq5A1 GLU 1050 HA 0.08 0.08 0.44 -0.75 4.29 4.14 1sq5A1 GLU 1050 HB2 0.08 -0.03 0.11 -0.04 2.09 2.21 1sq5A1 GLU 1050 HB3 0.11 0.20 0.15 -0.04 1.99 2.41 1sq5A1 GLU 1050 HG2 0.21 0.06 0.00 -0.04 2.34 2.58 1sq5A1 GLU 1050 HG3 0.29 -0.04 -0.10 -0.04 2.34 2.45 1sq5A1 VAL 1051 H 0.11 0.47 -0.18 -0.55 8.24 8.09 1sq5A1 VAL 1051 HA 0.39 -0.07 0.38 -0.75 4.13 4.08 1sq5A1 VAL 1051 HB 0.06 0.13 0.14 -0.04 2.12 2.41 1sq5A1 VAL 1051 HG13 0.08 0.01 -0.17 -0.04 0.97 0.85 1sq5A1 VAL 1051 HG23 0.01 0.04 -0.05 -0.04 0.95 0.91 1sq5A1 ALA 1052 H 0.07 0.46 -0.17 -0.55 8.40 8.22 1sq5A1 ALA 1052 HA 0.06 0.05 0.41 -0.75 4.34 4.10 1sq5A1 ALA 1052 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 1sq5A1 GLU 1053 H 0.08 0.39 -0.23 -0.55 8.60 8.29 1sq5A1 GLU 1053 HA 0.05 0.23 0.78 -0.75 4.29 4.61 1sq5A1 GLU 1053 HB2 0.08 -0.04 0.06 -0.04 2.09 2.14 1sq5A1 GLU 1053 HB3 0.08 -0.05 0.09 -0.04 1.99 2.07 1sq5A1 GLU 1053 HG2 0.04 0.04 -0.04 -0.04 2.34 2.33 1sq5A1 GLU 1053 HG3 0.05 0.20 0.09 -0.04 2.34 2.64 1sq5A1 ILE 1054 H 0.09 0.47 -0.05 -0.55 8.25 8.21 1sq5A1 ILE 1054 HA 0.35 0.27 1.06 -0.75 4.18 5.11 1sq5A1 ILE 1054 HB -0.36 0.02 0.14 -0.04 1.89 1.64 1sq5A1 ILE 1054 HG12 0.03 -0.01 -0.04 -0.04 1.49 1.43 1sq5A1 ILE 1054 HG13 -0.08 -0.13 0.03 -0.04 1.21 0.99 1sq5A1 ILE 1054 HG23 -0.52 -0.02 -0.16 -0.04 0.93 0.19 1sq5A1 ILE 1054 HD13 0.10 0.07 -0.20 -0.04 0.88 0.81 1sq5A1 TYR 1055 H 0.07 0.23 0.19 -0.55 8.29 8.23 1sq5A1 TYR 1055 HA 0.16 0.05 0.50 -0.75 4.56 4.51 1sq5A1 TYR 1055 HB2 0.06 0.04 0.12 -0.04 3.06 3.24 1sq5A1 TYR 1055 HB3 0.07 -0.00 -0.02 -0.04 2.98 2.99 1sq5A1 TYR 1055 HD2 0.04 0.01 -0.12 -0.04 7.15 7.04 1sq5A1 TYR 1055 HE2 -0.00 -0.02 -0.08 -0.04 6.85 6.71 1sq5A1 LEU 1056 H 0.16 0.57 -0.05 -0.55 8.37 8.51 1sq5A1 LEU 1056 HA 0.15 0.02 0.45 -0.75 4.35 4.21 1sq5A1 LEU 1056 HB2 0.07 0.21 0.12 -0.04 1.64 2.00 1sq5A1 LEU 1056 HB3 0.05 0.01 -0.07 -0.04 1.64 1.60 1sq5A1 LEU 1056 HG 0.08 -0.07 -0.09 -0.04 1.64 1.52 1sq5A1 LEU 1056 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1sq5A1 LEU 1056 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.84 1sq5A1 PRO 1057 HA -0.04 0.06 0.35 -0.51 4.44 4.29 1sq5A1 PRO 1057 HB2 -0.20 0.08 -0.07 -0.04 2.28 2.05 1sq5A1 PRO 1057 HB3 -0.49 0.04 -0.02 -0.04 2.02 1.51 1sq5A1 PRO 1057 HG2 -0.07 0.26 -0.11 -0.04 2.03 2.07 1sq5A1 PRO 1057 HG3 -0.08 0.02 -0.06 -0.04 2.03 1.86 1sq5A1 PRO 1057 HD2 0.14 -0.01 -0.72 -0.04 3.68 3.05 1sq5A1 PRO 1057 HD3 0.06 0.23 -0.11 -0.04 3.65 3.79 1sq5A1 LEU 1058 H 0.29 0.40 -0.39 -0.55 8.37 8.13 1sq5A1 LEU 1058 HA 0.49 0.02 0.38 -0.75 4.35 4.49 1sq5A1 LEU 1058 HB2 0.31 0.08 0.03 -0.04 1.64 2.02 1sq5A1 LEU 1058 HB3 0.23 0.07 0.09 -0.04 1.64 2.00 1sq5A1 LEU 1058 HG 0.14 -0.01 -0.24 -0.04 1.64 1.49 1sq5A1 LEU 1058 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.98 1sq5A1 LEU 1058 HD23 0.13 -0.02 -0.10 -0.04 0.89 0.85 1sq5A1 SER 1059 H 0.19 0.56 -0.23 -0.55 8.46 8.43 1sq5A1 SER 1059 HA 0.05 -0.02 0.40 -0.75 4.49 4.17 1sq5A1 SER 1059 HB2 0.27 -0.05 -0.06 -0.04 3.95 4.07 1sq5A1 SER 1059 HB3 0.20 0.01 0.08 -0.04 3.93 4.18 1sq5A1 ARG 1060 H 0.13 0.45 -0.33 -0.55 8.46 8.16 1sq5A1 ARG 1060 HA 0.05 0.02 0.40 -0.75 4.34 4.05 1sq5A1 ARG 1060 HB2 0.04 0.17 0.15 -0.04 1.90 2.21 1sq5A1 ARG 1060 HB3 -0.02 -0.04 -0.04 -0.04 1.80 1.65 1sq5A1 ARG 1060 HG2 0.27 -0.05 -0.02 -0.04 1.67 1.83 1sq5A1 ARG 1060 HG3 0.15 0.16 -0.05 -0.04 1.67 1.88 1sq5A1 ARG 1060 HD2 0.04 -0.01 -0.07 -0.04 3.22 3.14 1sq5A1 ARG 1060 HD3 0.02 0.02 -0.08 -0.04 3.22 3.14 1sq5A1 LEU 1061 H 0.06 0.61 -0.11 -0.55 8.37 8.38 1sq5A1 LEU 1061 HA 0.32 0.01 0.35 -0.75 4.35 4.28 1sq5A1 LEU 1061 HB2 0.12 0.05 0.09 -0.04 1.64 1.87 1sq5A1 LEU 1061 HB3 0.15 0.11 0.14 -0.04 1.64 2.00 1sq5A1 LEU 1061 HG 0.26 -0.05 -0.23 -0.04 1.64 1.58 1sq5A1 LEU 1061 HD13 0.28 -0.00 -0.01 -0.04 0.93 1.16 1sq5A1 LEU 1061 HD23 0.32 -0.01 -0.08 -0.04 0.89 1.08 1sq5A1 LEU 1062 H -0.08 0.58 -0.20 -0.55 8.37 8.12 1sq5A1 LEU 1062 HA -0.37 -0.01 0.39 -0.75 4.35 3.60 1sq5A1 LEU 1062 HB2 -0.20 0.13 0.12 -0.04 1.64 1.65 1sq5A1 LEU 1062 HB3 -0.27 -0.05 -0.03 -0.04 1.64 1.25 1sq5A1 LEU 1062 HG -0.18 0.17 0.03 -0.04 1.64 1.62 1sq5A1 LEU 1062 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 1sq5A1 LEU 1062 HD23 -0.79 -0.02 -0.06 -0.04 0.89 -0.03 1sq5A1 ASN 1063 H -0.41 0.56 -0.27 -0.55 8.53 7.87 1sq5A1 ASN 1063 HA -0.54 -0.03 0.40 -0.75 4.76 3.84 1sq5A1 ASN 1063 HB2 -1.68 0.06 0.13 -0.04 2.88 1.35 1sq5A1 ASN 1063 HB3 -0.90 0.18 0.17 -0.04 2.79 2.19 1sq5A1 ASN 1063 HD21 -0.43 -0.06 -0.05 -0.04 7.03 6.44 1sq5A1 ASN 1063 HD22 -0.64 0.07 -0.19 -0.04 7.74 6.94 1sq5A1 PHE 1064 H -0.17 0.53 -0.23 -0.55 8.34 7.92 1sq5A1 PHE 1064 HA -0.11 -0.02 0.48 -0.75 4.62 4.22 1sq5A1 PHE 1064 HB2 -0.02 0.22 0.19 -0.04 3.15 3.51 1sq5A1 PHE 1064 HB3 -0.11 -0.05 0.01 -0.04 3.06 2.86 1sq5A1 PHE 1064 HD2 -0.03 -0.03 -0.02 -0.04 7.28 7.16 1sq5A1 PHE 1064 HE2 -0.01 -0.02 -0.05 -0.04 7.38 7.26 1sq5A1 PHE 1064 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1sq5A1 TYR 1065 H 0.23 0.45 -0.12 -0.55 8.29 8.29 1sq5A1 TYR 1065 HA 0.04 0.03 0.47 -0.75 4.56 4.35 1sq5A1 TYR 1065 HB2 -0.16 0.12 0.18 -0.04 3.06 3.16 1sq5A1 TYR 1065 HB3 0.13 -0.02 -0.02 -0.04 2.98 3.03 1sq5A1 TYR 1065 HD2 0.14 0.17 0.04 -0.04 7.15 7.46 1sq5A1 TYR 1065 HE2 0.20 -0.00 -0.00 -0.04 6.85 7.01 1sq5A1 ILE 1066 H -0.25 0.58 -0.08 -0.55 8.25 7.95 1sq5A1 ILE 1066 HA -0.78 0.04 0.43 -0.75 4.18 3.12 1sq5A1 ILE 1066 HB -0.42 0.04 0.15 -0.04 1.89 1.61 1sq5A1 ILE 1066 HG12 -1.65 -0.05 -0.02 -0.04 1.49 -0.27 1sq5A1 ILE 1066 HG13 -0.65 0.22 0.05 -0.04 1.21 0.78 1sq5A1 ILE 1066 HG23 -0.40 -0.01 -0.09 -0.04 0.93 0.39 1sq5A1 ILE 1066 HD13 -0.56 -0.03 -0.14 -0.04 0.88 0.11 1sq5A1 SER 1067 H -0.16 0.81 -0.03 -0.55 8.46 8.53 1sq5A1 SER 1067 HA -0.05 -0.01 0.42 -0.75 4.49 4.10 1sq5A1 SER 1067 HB2 -0.00 0.09 0.20 -0.04 3.95 4.19 1sq5A1 SER 1067 HB3 -0.00 -0.08 0.02 -0.04 3.93 3.82 1sq5A1 SER 1068 H -0.02 0.64 -0.13 -0.55 8.46 8.41 1sq5A1 SER 1068 HA -0.00 -0.05 0.40 -0.75 4.49 4.08 1sq5A1 SER 1068 HB2 -0.05 0.05 0.17 -0.04 3.95 4.07 1sq5A1 SER 1068 HB3 -0.03 0.16 0.17 -0.04 3.93 4.19 1sq5A1 ASN 1069 H 0.01 0.46 -0.35 -0.55 8.53 8.10 1sq5A1 ASN 1069 HA 0.08 -0.02 0.47 -0.75 4.76 4.54 1sq5A1 ASN 1069 HB2 0.24 0.05 0.16 -0.04 2.88 3.30 1sq5A1 ASN 1069 HB3 0.07 0.16 0.24 -0.04 2.79 3.21 1sq5A1 ASN 1069 HD21 0.14 0.02 0.03 -0.04 7.03 7.18 1sq5A1 ASN 1069 HD22 0.21 -0.01 0.05 -0.04 7.74 7.95 1sq5A1 LEU 1070 H -0.00 0.59 0.02 -0.55 8.37 8.43 1sq5A1 LEU 1070 HA 0.04 0.05 0.46 -0.75 4.35 4.15 1sq5A1 LEU 1070 HB2 0.00 0.07 0.23 -0.04 1.64 1.90 1sq5A1 LEU 1070 HB3 0.02 -0.07 0.04 -0.04 1.64 1.58 1sq5A1 LEU 1070 HG -0.00 0.14 0.08 -0.04 1.64 1.81 1sq5A1 LEU 1070 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.86 1sq5A1 LEU 1070 HD23 0.05 0.00 0.05 -0.04 0.89 0.94 1sq5A1 ARG 1071 H 0.01 0.65 -0.07 -0.55 8.46 8.50 1sq5A1 ARG 1071 HA 0.02 0.00 0.46 -0.75 4.34 4.07 1sq5A1 ARG 1072 H 0.02 0.59 -0.12 -0.55 8.46 8.40 1sq5A1 ARG 1072 HA 0.01 -0.05 0.42 -0.75 4.34 3.97 1sq5A1 ARG 1072 HB2 0.03 0.27 0.27 -0.04 1.90 2.42 1sq5A1 ARG 1072 HB3 0.04 0.08 0.10 -0.04 1.80 1.97 1sq5A1 ARG 1072 HG2 0.01 -0.08 0.08 -0.04 1.67 1.64 1sq5A1 ARG 1072 HG3 0.02 -0.00 0.05 -0.04 1.67 1.69 1sq5A1 ARG 1072 HD2 0.03 -0.05 -0.05 -0.04 3.22 3.11 1sq5A1 ARG 1072 HD3 0.02 -0.04 0.00 -0.04 3.22 3.16 1sq5A1 GLN 1073 H 0.04 0.62 -0.12 -0.55 8.47 8.46 1sq5A1 GLN 1073 HA 0.05 -0.02 0.38 -0.75 4.36 4.01 1sq5A1 GLN 1073 HB2 0.05 0.15 0.20 -0.04 2.15 2.51 1sq5A1 GLN 1073 HB3 0.04 0.12 0.17 -0.04 2.02 2.31 1sq5A1 GLN 1073 HG2 0.05 -0.06 0.08 -0.04 2.40 2.43 1sq5A1 GLN 1073 HG3 0.05 0.02 0.07 -0.04 2.39 2.49 1sq5A1 GLN 1073 HE21 0.03 0.07 -0.01 -0.04 6.97 7.02 1sq5A1 GLN 1073 HE22 0.04 -0.02 0.03 -0.04 7.69 7.69 1sq5A1 ALA 1074 H 0.03 0.46 -0.17 -0.55 8.40 8.17 1sq5A1 ALA 1074 HA 0.03 0.04 0.42 -0.75 4.34 4.08 1sq5A1 ALA 1074 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 1sq5A1 VAL 1075 H 0.03 0.56 -0.05 -0.55 8.24 8.23 1sq5A1 VAL 1075 HA 0.03 -0.03 0.45 -0.75 4.13 3.83 1sq5A1 VAL 1075 HB 0.01 0.18 0.23 -0.04 2.12 2.51 1sq5A1 VAL 1075 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.80 1sq5A1 VAL 1075 HG23 0.01 0.01 0.07 -0.04 0.95 1.00 1sq5A1 LEU 1076 H 0.05 0.70 -0.07 -0.55 8.37 8.50 1sq5A1 LEU 1076 HA 0.15 -0.03 0.51 -0.75 4.35 4.22 1sq5A1 LEU 1076 HB2 0.06 0.15 0.12 -0.04 1.64 1.94 1sq5A1 LEU 1076 HB3 0.10 -0.05 0.04 -0.04 1.64 1.68 1sq5A1 LEU 1076 HG 0.04 0.08 0.02 -0.04 1.64 1.73 1sq5A1 LEU 1076 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.87 1sq5A1 LEU 1076 HD23 0.06 -0.03 0.01 -0.04 0.89 0.89 1sq5A1 GLU 1077 H 0.06 0.60 -0.13 -0.55 8.60 8.58 1sq5A1 GLU 1077 HA 0.04 -0.04 0.38 -0.75 4.29 3.92 1sq5A1 GLU 1077 HB2 0.04 0.09 0.11 -0.04 2.09 2.28 1sq5A1 GLU 1077 HB3 0.04 0.08 0.19 -0.04 1.99 2.26 1sq5A1 GLU 1077 HG2 0.02 -0.06 -0.21 -0.04 2.34 2.06 1sq5A1 GLU 1077 HG3 0.02 0.02 -0.07 -0.04 2.34 2.28 1sq5A1 GLN 1078 H 0.07 0.44 -0.21 -0.55 8.47 8.22 1sq5A1 GLN 1078 HA 0.04 0.05 0.49 -0.75 4.36 4.18 1sq5A1 GLN 1078 HB2 0.05 0.01 0.14 -0.04 2.15 2.30 1sq5A1 GLN 1078 HB3 0.08 0.14 0.20 -0.04 2.02 2.40 1sq5A1 GLN 1078 HG2 0.07 0.00 -0.19 -0.04 2.40 2.25 1sq5A1 GLN 1078 HG3 0.04 -0.04 0.05 -0.04 2.39 2.40 1sq5A1 GLN 1078 HE21 0.03 -0.05 0.01 -0.04 6.97 6.91 1sq5A1 GLN 1078 HE22 0.03 -0.00 0.01 -0.04 7.69 7.68 1sq5A1 PHE 1079 H 0.21 0.43 -0.04 -0.55 8.34 8.38 1sq5A1 PHE 1079 HA 0.00 -0.00 0.45 -0.75 4.62 4.32 1sq5A1 PHE 1079 HB2 0.01 -0.02 0.15 -0.04 3.15 3.24 1sq5A1 PHE 1079 HB3 0.01 0.06 0.22 -0.04 3.06 3.31 1sq5A1 PHE 1079 HD2 0.00 0.01 0.01 -0.04 7.28 7.26 1sq5A1 PHE 1079 HE2 0.00 -0.03 -0.01 -0.04 7.38 7.29 1sq5A1 PHE 1079 HZ 0.00 -0.05 -0.01 -0.04 7.32 7.22 1sq5A1 LEU 1080 H 0.09 0.78 -0.00 -0.55 8.37 8.69 1sq5A1 LEU 1080 HA -0.31 0.02 0.51 -0.75 4.35 3.82 1sq5A1 LEU 1080 HB2 0.02 0.06 0.05 -0.04 1.64 1.73 1sq5A1 LEU 1080 HB3 -0.04 -0.07 0.08 -0.04 1.64 1.58 1sq5A1 LEU 1080 HG 0.21 0.04 0.10 -0.04 1.64 1.95 1sq5A1 LEU 1080 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 1sq5A1 LEU 1080 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1sq5A1 GLY 1081 H -0.02 0.25 -0.56 -0.55 8.43 7.55 1sq5A1 GLY 1081 HA2 -0.02 0.06 0.35 -0.51 4.01 3.90 1sq5A1 GLY 1081 HA3 -0.05 -0.07 0.37 -0.51 4.01 3.75 1sq5A1 THR 1082 H -0.00 0.08 -0.21 -0.55 8.28 7.60 1sq5A1 THR 1082 HA -0.01 0.06 0.50 -0.75 4.39 4.19 1sq5A1 THR 1082 HB 0.01 -0.11 0.05 -0.04 4.32 4.22 1sq5A1 THR 1082 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.08 1sq5A1 ASN 1083 H 0.00 0.05 0.02 -0.55 8.53 8.06 1sq5A1 ASN 1083 HA 0.01 0.21 0.72 -0.75 4.76 4.94 1sq5A1 GLN 1085 HA 0.01 -0.14 0.29 -0.75 4.36 3.76 1sq5A1 GLN 1085 HB2 0.01 -0.11 0.09 -0.04 2.15 2.10 1sq5A1 GLN 1085 HB3 0.01 0.01 -0.03 -0.04 2.02 1.98 1sq5A1 GLN 1085 HG2 0.01 0.19 -0.13 -0.04 2.40 2.42 1sq5A1 GLN 1085 HG3 0.01 -0.09 0.08 -0.04 2.39 2.34 1sq5A1 GLN 1085 HE21 0.00 0.06 -0.02 -0.04 6.97 6.98 1sq5A1 GLN 1085 HE22 0.01 -0.07 -0.05 -0.04 7.69 7.53 1sq5A1 ARG 1086 H 0.02 0.05 0.09 -0.55 8.46 8.07 1sq5A1 ARG 1086 HA 0.03 0.11 0.72 -0.75 4.34 4.44 1sq5A1 ILE 1087 H 0.04 0.18 0.16 -0.55 8.25 8.08 1sq5A1 ILE 1087 HA 0.01 0.25 0.88 -0.75 4.18 4.57 1sq5A1 ILE 1087 HB 0.04 -0.07 0.07 -0.04 1.89 1.88 1sq5A1 ILE 1087 HG12 0.02 0.02 -0.14 -0.04 1.49 1.34 1sq5A1 ILE 1087 HG13 0.00 0.05 -0.11 -0.04 1.21 1.11 1sq5A1 ILE 1087 HG23 0.03 0.01 -0.16 -0.04 0.93 0.77 1sq5A1 ILE 1087 HD13 0.02 0.02 -0.62 -0.04 0.88 0.25 1sq5A1 PRO 1088 HA 0.06 0.14 0.42 -0.51 4.44 4.54 1sq5A1 PRO 1088 HB2 -0.00 -0.11 -0.15 -0.04 2.28 1.99 1sq5A1 PRO 1088 HB3 0.03 -0.06 -0.24 -0.04 2.02 1.72 1sq5A1 PRO 1088 HG2 -0.03 -0.07 0.02 -0.04 2.03 1.91 1sq5A1 PRO 1088 HG3 0.01 0.28 0.08 -0.04 2.03 2.35 1sq5A1 PRO 1088 HD2 -0.02 0.20 0.13 -0.04 3.68 3.95 1sq5A1 PRO 1088 HD3 -0.00 0.21 0.20 -0.04 3.65 4.01 1sq5A1 TYR 1089 H 0.16 0.59 0.36 -0.55 8.29 8.84 1sq5A1 TYR 1089 HA 0.02 0.09 0.65 -0.75 4.56 4.57 1sq5A1 TYR 1089 HB2 -0.01 0.08 0.20 -0.04 3.06 3.29 1sq5A1 TYR 1089 HB3 -0.04 -0.06 0.22 -0.04 2.98 3.07 1sq5A1 TYR 1089 HD2 -0.00 -0.00 -0.11 -0.04 7.15 7.00 1sq5A1 TYR 1089 HE2 0.04 -0.00 -0.10 -0.04 6.85 6.75 1sq5A1 ILE 1090 H -0.41 0.14 0.23 -0.55 8.25 7.66 1sq5A1 ILE 1090 HA 0.02 0.28 1.31 -0.75 4.18 5.03 1sq5A1 ILE 1090 HB -0.06 -0.01 0.25 -0.04 1.89 2.03 1sq5A1 ILE 1090 HG12 0.00 -0.05 -0.23 -0.04 1.49 1.18 1sq5A1 ILE 1090 HG13 -0.03 0.18 -0.43 -0.04 1.21 0.88 1sq5A1 ILE 1090 HG23 0.03 -0.02 -0.18 -0.04 0.93 0.72 1sq5A1 ILE 1090 HD13 -0.02 0.05 -0.02 -0.04 0.88 0.85 1sq5A1 ILE 1091 H 0.07 0.76 0.42 -0.55 8.25 8.95 1sq5A1 ILE 1091 HA 0.11 0.31 1.12 -0.75 4.18 4.97 1sq5A1 ILE 1091 HB 0.10 -0.04 0.11 -0.04 1.89 2.02 1sq5A1 ILE 1091 HG12 0.26 0.01 -0.08 -0.04 1.49 1.65 1sq5A1 ILE 1091 HG13 0.26 -0.06 -0.34 -0.04 1.21 1.04 1sq5A1 ILE 1091 HG23 0.17 -0.01 -0.16 -0.04 0.93 0.89 1sq5A1 ILE 1091 HD13 0.04 -0.00 -0.11 -0.04 0.88 0.76 1sq5A1 SER 1092 H 0.09 0.55 0.45 -0.55 8.46 8.99 1sq5A1 SER 1092 HA 0.06 0.33 1.16 -0.75 4.49 5.29 1sq5A1 SER 1092 HB2 0.03 -0.05 0.09 -0.04 3.95 3.98 1sq5A1 SER 1092 HB3 0.04 0.03 -0.02 -0.04 3.93 3.94 1sq5A1 ILE 1093 H 0.05 0.54 0.41 -0.55 8.25 8.69 1sq5A1 ILE 1093 HA 0.06 0.31 1.07 -0.75 4.18 4.86 1sq5A1 ILE 1093 HB 0.04 -0.13 0.13 -0.04 1.89 1.89 1sq5A1 ILE 1093 HG12 0.09 0.07 -0.13 -0.04 1.49 1.48 1sq5A1 ILE 1093 HG13 0.08 -0.01 -0.66 -0.04 1.21 0.57 1sq5A1 ILE 1093 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 1sq5A1 ILE 1093 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.72 1sq5A1 ALA 1094 H 0.02 0.83 0.43 -0.55 8.40 9.13 1sq5A1 ALA 1094 HA -0.02 0.30 0.95 -0.75 4.34 4.81 1sq5A1 ALA 1094 HB3 0.09 -0.01 0.02 -0.04 1.41 1.47 1sq5A1 GLY 1095 H -0.13 0.23 0.21 -0.55 8.43 8.19 1sq5A1 GLY 1095 HA2 -0.94 0.06 0.35 -0.51 4.01 2.97 1sq5A1 GLY 1095 HA3 -0.42 0.25 0.87 -0.51 4.01 4.20 1sq5A1 SER 1096 H -0.03 0.20 0.15 -0.55 8.46 8.24 1sq5A1 SER 1096 HA 0.11 0.06 0.42 -0.75 4.49 4.33 1sq5A1 SER 1096 HB2 0.22 0.01 0.14 -0.04 3.95 4.28 1sq5A1 SER 1096 HB3 0.21 -0.01 0.04 -0.04 3.93 4.13 1sq5A1 VAL 1097 H 0.21 0.16 0.18 -0.55 8.24 8.24 1sq5A1 VAL 1097 HA 0.23 -0.01 0.49 -0.75 4.13 4.08 1sq5A1 VAL 1097 HB 0.35 0.01 0.14 -0.04 2.12 2.58 1sq5A1 VAL 1097 HG13 0.45 0.01 -0.08 -0.04 0.97 1.31 1sq5A1 VAL 1097 HG23 0.16 0.02 0.08 -0.04 0.95 1.17 1sq5A1 ALA 1098 H 0.25 0.06 0.17 -0.55 8.40 8.34 1sq5A1 ALA 1098 HA 0.23 -0.03 0.28 -0.75 4.34 4.06 1sq5A1 ALA 1098 HB3 0.36 0.09 -0.06 -0.04 1.41 1.76 1sq5A1 VAL 1099 H 0.22 0.40 -0.33 -0.55 8.24 7.97 1sq5A1 VAL 1099 HA 0.53 0.15 0.43 -0.75 4.13 4.48 1sq5A1 VAL 1099 HB 0.18 -0.03 -0.08 -0.04 2.12 2.15 1sq5A1 VAL 1099 HG13 0.05 0.05 -0.20 -0.04 0.97 0.83 1sq5A1 VAL 1099 HG23 0.24 0.03 -0.28 -0.04 0.95 0.90 1sq5A1 GLY 1100 H 0.12 -0.15 -0.15 -0.55 8.43 7.70 1sq5A1 GLY 1100 HA2 -0.04 -0.01 0.15 -0.51 4.01 3.60 1sq5A1 GLY 1100 HA3 -0.03 0.35 0.83 -0.51 4.01 4.65 1sq5A1 LYS 1101 H 0.05 0.01 0.03 -0.55 8.42 7.96 1sq5A1 LYS 1101 HA 0.02 0.19 0.31 -0.75 4.32 4.09 1sq5A1 LYS 1101 HB2 0.05 -0.12 0.02 -0.04 1.87 1.79 1sq5A1 LYS 1101 HB3 0.03 0.08 -0.11 -0.04 1.79 1.75 1sq5A1 LYS 1101 HG2 -0.02 0.16 -0.27 -0.04 1.46 1.30 1sq5A1 LYS 1101 HG3 0.03 -0.07 -0.15 -0.04 1.46 1.22 1sq5A1 LYS 1101 HD2 0.01 0.18 -0.26 -0.04 1.69 1.57 1sq5A1 LYS 1101 HD3 -0.03 0.07 -0.49 -0.04 1.68 1.18 1sq5A1 LYS 1101 HE2 0.07 -0.07 -0.12 -0.04 2.99 2.83 1sq5A1 LYS 1101 HE3 0.06 -0.15 -0.17 -0.04 2.99 2.69 1sq5A1 SER 1102 H 0.03 0.03 -0.10 -0.55 8.46 7.86 1sq5A1 SER 1102 HA 0.02 0.12 0.34 -0.75 4.49 4.22 1sq5A1 SER 1102 HB2 0.04 -0.04 0.06 -0.04 3.95 3.97 1sq5A1 SER 1102 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.88 1sq5A1 THR 1103 H -0.06 -0.01 -0.36 -0.55 8.28 7.30 1sq5A1 THR 1103 HA -0.10 0.15 0.39 -0.75 4.39 4.08 1sq5A1 THR 1103 HB -0.17 0.04 0.03 -0.04 4.32 4.19 1sq5A1 THR 1103 HG23 -0.23 0.02 -0.17 -0.04 1.22 0.81 1sq5A1 THR 1104 H -0.07 0.52 -0.15 -0.55 8.28 8.04 1sq5A1 THR 1104 HA -0.20 0.03 0.32 -0.75 4.39 3.79 1sq5A1 THR 1104 HB 0.02 0.02 0.10 -0.04 4.32 4.42 1sq5A1 THR 1104 HG23 0.15 -0.01 -0.14 -0.04 1.22 1.18 1sq5A1 ALA 1105 H -0.00 0.62 -0.17 -0.55 8.40 8.30 1sq5A1 ALA 1105 HA 0.03 0.04 0.32 -0.75 4.34 3.98 1sq5A1 ALA 1105 HB3 0.03 0.01 0.01 -0.04 1.41 1.42 1sq5A1 ARG 1106 H -0.02 0.49 -0.16 -0.55 8.46 8.22 1sq5A1 ARG 1106 HA 0.00 0.04 0.38 -0.75 4.34 4.01 1sq5A1 ARG 1106 HB2 -0.04 0.07 0.13 -0.04 1.90 2.02 1sq5A1 ARG 1106 HB3 -0.02 -0.00 0.01 -0.04 1.80 1.75 1sq5A1 ARG 1106 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 1sq5A1 ARG 1106 HG3 0.01 -0.05 0.06 -0.04 1.67 1.65 1sq5A1 ARG 1106 HD2 0.01 -0.11 -0.02 -0.04 3.22 3.06 1sq5A1 ARG 1106 HD3 -0.02 0.01 -0.09 -0.04 3.22 3.08 1sq5A1 VAL 1107 H -0.09 0.56 -0.25 -0.55 8.24 7.91 1sq5A1 VAL 1107 HA -0.07 0.03 0.44 -0.75 4.13 3.78 1sq5A1 VAL 1107 HB -0.28 0.10 0.14 -0.04 2.12 2.04 1sq5A1 VAL 1107 HG13 -0.20 -0.02 -0.15 -0.04 0.97 0.56 1sq5A1 VAL 1107 HG23 -0.27 0.03 -0.01 -0.04 0.95 0.66 1sq5A1 LEU 1108 H -0.01 0.63 -0.10 -0.55 8.37 8.34 1sq5A1 LEU 1108 HA 0.09 -0.01 0.36 -0.75 4.35 4.03 1sq5A1 LEU 1108 HB2 0.05 0.12 0.10 -0.04 1.64 1.86 1sq5A1 LEU 1108 HB3 0.06 -0.03 -0.05 -0.04 1.64 1.58 1sq5A1 LEU 1108 HG 0.11 0.13 0.02 -0.04 1.64 1.86 1sq5A1 LEU 1108 HD13 0.10 -0.03 -0.13 -0.04 0.93 0.83 1sq5A1 LEU 1108 HD23 0.17 -0.02 -0.08 -0.04 0.89 0.92 1sq5A1 GLN 1109 H 0.03 0.50 -0.28 -0.55 8.47 8.17 1sq5A1 GLN 1109 HA 0.05 0.02 0.34 -0.75 4.36 4.02 1sq5A1 GLN 1109 HB2 0.04 -0.03 -0.03 -0.04 2.15 2.08 1sq5A1 GLN 1109 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 1sq5A1 GLN 1109 HG2 0.04 0.00 -0.32 -0.04 2.40 2.08 1sq5A1 GLN 1109 HG3 0.05 0.03 -0.08 -0.04 2.39 2.35 1sq5A1 GLN 1109 HE21 0.04 -0.15 0.02 -0.04 6.97 6.84 1sq5A1 GLN 1109 HE22 0.05 0.63 0.01 -0.04 7.69 8.34 1sq5A1 ALA 1110 H 0.03 0.43 -0.24 -0.55 8.40 8.07 1sq5A1 ALA 1110 HA 0.04 0.04 0.40 -0.75 4.34 4.07 1sq5A1 ALA 1110 HB3 0.01 0.01 0.08 -0.04 1.41 1.48 1sq5A1 LEU 1111 H 0.07 0.57 -0.04 -0.55 8.37 8.42 1sq5A1 LEU 1111 HA 0.09 0.02 0.41 -0.75 4.35 4.11 1sq5A1 LEU 1111 HB2 0.16 0.03 0.08 -0.04 1.64 1.87 1sq5A1 LEU 1111 HB3 0.19 -0.02 -0.01 -0.04 1.64 1.76 1sq5A1 LEU 1111 HG 0.06 0.21 0.02 -0.04 1.64 1.90 1sq5A1 LEU 1111 HD13 0.16 -0.03 -0.24 -0.04 0.93 0.78 1sq5A1 LEU 1111 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.79 1sq5A1 LEU 1112 H 0.15 0.66 -0.13 -0.55 8.37 8.50 1sq5A1 LEU 1112 HA 0.46 -0.01 0.39 -0.75 4.35 4.44 1sq5A1 LEU 1112 HB2 0.08 0.14 0.07 -0.04 1.64 1.89 1sq5A1 LEU 1112 HB3 0.01 -0.05 0.02 -0.04 1.64 1.58 1sq5A1 LEU 1112 HG 0.06 -0.00 0.07 -0.04 1.64 1.72 1sq5A1 LEU 1112 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.70 1sq5A1 LEU 1112 HD23 -0.25 -0.02 -0.00 -0.04 0.89 0.57 1sq5A1 SER 1113 H 0.16 0.27 -0.67 -0.55 8.46 7.67 1sq5A1 SER 1113 HA 0.18 0.21 0.42 -0.75 4.49 4.55 1sq5A1 SER 1113 HB2 0.08 0.23 0.12 -0.04 3.95 4.34 1sq5A1 SER 1113 HB3 0.07 -0.10 0.05 -0.04 3.93 3.91 1sq5A1 ARG 1114 H 0.18 0.47 -0.45 -0.55 8.46 8.11 1sq5A1 ARG 1114 HA -0.06 -0.02 0.36 -0.75 4.34 3.87 1sq5A1 ARG 1114 HB2 -0.30 0.17 0.10 -0.04 1.90 1.82 1sq5A1 ARG 1114 HB3 -0.43 -0.09 -0.01 -0.04 1.80 1.23 1sq5A1 ARG 1114 HG2 -0.12 -0.13 0.02 -0.04 1.67 1.40 1sq5A1 ARG 1114 HG3 -0.03 0.06 0.05 -0.04 1.67 1.72 1sq5A1 ARG 1114 HD2 -0.05 -0.12 -0.01 -0.04 3.22 2.99 1sq5A1 ARG 1114 HD3 -0.02 0.11 0.12 -0.04 3.22 3.40 1sq5A1 TRP 1115 H 0.51 0.30 -0.28 -0.55 7.97 7.95 1sq5A1 TRP 1115 HA -0.11 0.11 0.60 -0.75 4.62 4.47 1sq5A1 TRP 1115 HB2 -0.34 0.16 0.13 -0.04 3.23 3.14 1sq5A1 TRP 1115 HB3 -0.47 -0.18 0.01 -0.04 3.23 2.55 1sq5A1 TRP 1115 HD1 -0.16 -0.03 0.02 -0.04 7.22 7.01 1sq5A1 TRP 1115 HE1 -0.15 -0.01 -0.02 -0.04 10.20 9.97 1sq5A1 TRP 1115 HE3 0.08 0.15 0.06 -0.04 7.59 7.84 1sq5A1 TRP 1115 HZ2 -0.18 -0.02 -0.04 -0.04 7.44 7.16 1sq5A1 TRP 1115 HZ3 0.01 -0.00 -0.23 -0.04 7.13 6.87 1sq5A1 TRP 1115 HH2 -0.07 -0.05 -0.31 -0.04 7.19 6.72 1sq5A1 PRO 1116 HA 0.00 0.13 0.33 -0.51 4.44 4.40 1sq5A1 PRO 1116 HB2 -0.00 -0.02 0.01 -0.04 2.28 2.23 1sq5A1 PRO 1116 HB3 -0.01 0.01 0.07 -0.04 2.02 2.06 1sq5A1 PRO 1116 HG2 -0.03 -0.01 0.09 -0.04 2.03 2.04 1sq5A1 PRO 1116 HG3 -0.04 0.08 0.08 -0.04 2.03 2.11 1sq5A1 PRO 1116 HD2 0.02 0.02 0.21 -0.04 3.68 3.89 1sq5A1 PRO 1116 HD3 -0.11 0.27 0.31 -0.04 3.65 4.08 1sq5A1 GLU 1117 H -0.06 0.04 -0.35 -0.55 8.60 7.68 1sq5A1 GLU 1117 HA -0.02 0.08 0.44 -0.75 4.29 4.05 1sq5A1 GLU 1117 HB2 -0.40 -0.02 -0.01 -0.04 2.09 1.62 1sq5A1 GLU 1117 HB3 -0.05 0.03 -0.04 -0.04 1.99 1.90 1sq5A1 GLU 1117 HG2 -0.04 0.02 -0.00 -0.04 2.34 2.27 1sq5A1 GLU 1117 HG3 -0.02 0.02 0.00 -0.04 2.34 2.31 1sq5A1 HIS 1118 H -0.24 0.26 -0.33 -0.55 8.41 7.56 1sq5A1 HIS 1118 HA 0.03 0.06 0.65 -0.75 4.63 4.62 1sq5A1 HIS 1118 HB2 0.12 0.28 0.15 -0.04 3.26 3.77 1sq5A1 HIS 1118 HB3 0.04 -0.09 -0.04 -0.04 3.20 3.07 1sq5A1 HIS 1118 HD2 0.00 0.20 0.14 -0.04 6.97 7.26 1sq5A1 HIS 1118 HE1 -0.24 -0.00 -0.09 -0.04 7.75 7.37 1sq5A1 ARG 1119 H 0.09 0.38 -0.29 -0.55 8.46 8.08 1sq5A1 ARG 1119 HA 0.06 0.12 0.36 -0.75 4.34 4.12 1sq5A1 ARG 1120 H 0.08 0.08 -0.19 -0.55 8.46 7.88 1sq5A1 ARG 1120 HA 0.06 0.22 0.99 -0.75 4.34 4.86 1sq5A1 ARG 1120 HB2 0.05 -0.14 0.20 -0.04 1.90 1.97 1sq5A1 ARG 1120 HB3 0.05 0.04 0.05 -0.04 1.80 1.90 1sq5A1 ARG 1120 HG2 0.04 0.10 -0.05 -0.04 1.67 1.72 1sq5A1 ARG 1120 HG3 0.04 -0.07 -0.33 -0.04 1.67 1.27 1sq5A1 ARG 1120 HD2 0.04 0.02 -0.01 -0.04 3.22 3.22 1sq5A1 ARG 1120 HD3 0.04 0.06 0.07 -0.04 3.22 3.34 1sq5A1 VAL 1121 H 0.06 0.27 0.05 -0.55 8.24 8.08 1sq5A1 VAL 1121 HA 0.05 0.23 0.99 -0.75 4.13 4.64 1sq5A1 VAL 1121 HB 0.06 0.02 0.12 -0.04 2.12 2.29 1sq5A1 VAL 1121 HG13 0.05 -0.02 -0.15 -0.04 0.97 0.81 1sq5A1 VAL 1121 HG23 0.08 0.02 -0.25 -0.04 0.95 0.76 1sq5A1 GLU 1122 H 0.06 0.71 0.32 -0.55 8.60 9.14 1sq5A1 GLU 1122 HA 0.06 0.13 0.80 -0.75 4.29 4.52 1sq5A1 GLU 1122 HB2 0.08 0.10 0.10 -0.04 2.09 2.33 1sq5A1 GLU 1122 HB3 0.10 -0.03 -0.08 -0.04 1.99 1.94 1sq5A1 GLU 1122 HG2 0.06 -0.01 -0.18 -0.04 2.34 2.16 1sq5A1 GLU 1122 HG3 0.07 0.03 -0.12 -0.04 2.34 2.28 1sq5A1 LEU 1123 H 0.07 0.23 0.17 -0.55 8.37 8.29 1sq5A1 LEU 1123 HA 0.08 0.29 1.05 -0.75 4.35 5.02 1sq5A1 LEU 1123 HB2 0.05 0.05 -0.12 -0.04 1.64 1.58 1sq5A1 LEU 1123 HB3 0.05 -0.05 0.09 -0.04 1.64 1.69 1sq5A1 LEU 1123 HG 0.05 0.04 -0.12 -0.04 1.64 1.56 1sq5A1 LEU 1123 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.79 1sq5A1 LEU 1123 HD23 0.06 0.03 -0.14 -0.04 0.89 0.80 1sq5A1 ILE 1124 H 0.10 0.78 0.36 -0.55 8.25 8.93 1sq5A1 ILE 1124 HA 0.07 0.15 0.96 -0.75 4.18 4.59 1sq5A1 ILE 1124 HB 0.14 -0.01 0.02 -0.04 1.89 2.01 1sq5A1 ILE 1124 HG12 0.18 -0.07 -0.41 -0.04 1.49 1.14 1sq5A1 ILE 1124 HG13 0.34 0.05 -0.15 -0.04 1.21 1.41 1sq5A1 ILE 1124 HG23 -0.06 0.02 -0.09 -0.04 0.93 0.75 1sq5A1 ILE 1124 HD13 0.08 0.06 -0.07 -0.04 0.88 0.92 1sq5A1 THR 1125 H 0.08 0.17 0.22 -0.55 8.28 8.20 1sq5A1 THR 1125 HA 0.08 0.33 1.11 -0.75 4.39 5.17 1sq5A1 THR 1125 HB 0.11 -0.09 0.19 -0.04 4.32 4.49 1sq5A1 THR 1125 HG23 0.09 0.02 -0.04 -0.04 1.22 1.25 1sq5A1 THR 1126 H 0.09 0.54 0.36 -0.55 8.28 8.72 1sq5A1 THR 1126 HA 0.25 0.22 0.54 -0.75 4.39 4.65 1sq5A1 THR 1126 HB -0.04 0.04 0.01 -0.04 4.32 4.29 1sq5A1 THR 1126 HG23 -0.09 0.06 -0.19 -0.04 1.22 0.96 1sq5A1 ASP 1127 H 0.13 0.07 -0.19 -0.55 8.40 7.86 1sq5A1 ASP 1127 HA -0.06 0.06 0.27 -0.75 4.63 4.15 1sq5A1 ASP 1127 HB2 0.10 0.00 0.00 -0.04 2.71 2.77 1sq5A1 ASP 1127 HB3 -0.37 0.03 -0.10 -0.04 2.70 2.21 1sq5A1 GLY 1128 H 0.08 0.19 -0.38 -0.55 8.43 7.77 1sq5A1 GLY 1128 HA2 0.01 -0.06 0.03 -0.51 4.01 3.48 1sq5A1 GLY 1128 HA3 -0.15 0.31 0.03 -0.51 4.01 3.69 1sq5A1 PHE 1129 H 0.31 0.36 -0.44 -0.55 8.34 8.02 1sq5A1 PHE 1129 HA -0.04 0.15 0.56 -0.75 4.62 4.52 1sq5A1 PHE 1129 HB2 0.04 0.05 0.03 -0.04 3.15 3.23 1sq5A1 PHE 1129 HB3 -0.02 -0.04 0.10 -0.04 3.06 3.06 1sq5A1 PHE 1129 HD2 -0.07 -0.05 -0.04 -0.04 7.28 7.08 1sq5A1 PHE 1129 HE2 -0.22 0.08 -0.08 -0.04 7.38 7.11 1sq5A1 PHE 1129 HZ -1.08 0.05 -0.01 -0.04 7.32 6.24 1sq5A1 LEU 1130 H -0.05 0.37 -0.49 -0.55 8.37 7.64 1sq5A1 LEU 1130 HA -0.28 0.02 0.56 -0.75 4.35 3.90 1sq5A1 LEU 1130 HB2 -0.28 0.03 0.01 -0.04 1.64 1.36 1sq5A1 LEU 1130 HB3 -0.26 0.11 -0.01 -0.04 1.64 1.44 1sq5A1 LEU 1130 HG -0.46 -0.04 -0.01 -0.04 1.64 1.09 1sq5A1 LEU 1130 HD13 -0.71 -0.02 -0.04 -0.04 0.93 0.12 1sq5A1 LEU 1130 HD23 -0.84 -0.02 -0.09 -0.04 0.89 -0.09 1sq5A1 HIS 1131 H -0.10 0.73 0.29 -0.55 8.41 8.78 1sq5A1 HIS 1131 HA 0.00 0.08 0.50 -0.75 4.63 4.46 1sq5A1 HIS 1131 HB2 -0.03 0.00 0.06 -0.04 3.26 3.26 1sq5A1 HIS 1131 HB3 -0.00 -0.07 -0.04 -0.04 3.20 3.04 1sq5A1 HIS 1131 HD2 0.05 0.11 -0.24 -0.04 6.97 6.86 1sq5A1 HIS 1131 HE1 0.09 -0.05 -0.04 -0.04 7.75 7.70 1sq5A1 PRO 1132 HA 0.01 -0.01 0.44 -0.51 4.44 4.38 1sq5A1 PRO 1132 HB2 0.02 -0.17 0.08 -0.04 2.28 2.17 1sq5A1 PRO 1132 HB3 0.00 0.07 0.17 -0.04 2.02 2.23 1sq5A1 PRO 1132 HG2 0.03 0.07 0.10 -0.04 2.03 2.18 1sq5A1 PRO 1132 HG3 0.01 0.13 0.10 -0.04 2.03 2.23 1sq5A1 PRO 1132 HD2 0.10 0.02 0.20 -0.04 3.68 3.96 1sq5A1 PRO 1132 HD3 0.09 0.26 0.26 -0.04 3.65 4.22 1sq5A1 ASN 1133 H -0.01 0.15 0.24 -0.55 8.53 8.36 1sq5A1 ASN 1133 HA -0.02 0.11 0.40 -0.75 4.76 4.50 1sq5A1 ASN 1133 HB2 0.00 -0.02 0.17 -0.04 2.88 2.99 1sq5A1 ASN 1133 HB3 0.02 0.02 0.07 -0.04 2.79 2.87 1sq5A1 ASN 1133 HD21 -0.07 0.66 0.28 -0.04 7.03 7.86 1sq5A1 ASN 1133 HD22 0.04 -0.06 0.09 -0.04 7.74 7.76 1sq5A1 GLN 1134 H 0.00 0.08 -0.21 -0.55 8.47 7.80 1sq5A1 GLN 1134 HA 0.00 0.09 0.36 -0.75 4.36 4.06 1sq5A1 GLN 1134 HB2 0.00 0.02 0.10 -0.04 2.15 2.23 1sq5A1 GLN 1134 HB3 0.00 -0.05 0.07 -0.04 2.02 2.00 1sq5A1 GLN 1134 HG2 -0.00 0.02 -0.19 -0.04 2.40 2.19 1sq5A1 GLN 1134 HG3 0.00 0.01 0.02 -0.04 2.39 2.39 1sq5A1 GLN 1134 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1sq5A1 GLN 1134 HE22 -0.00 0.01 -0.06 -0.04 7.69 7.59 1sq5A1 VAL 1135 H 0.00 0.10 -0.22 -0.55 8.24 7.57 1sq5A1 VAL 1135 HA -0.03 0.06 0.38 -0.75 4.13 3.78 1sq5A1 VAL 1135 HB 0.01 0.10 0.02 -0.04 2.12 2.21 1sq5A1 VAL 1135 HG13 -0.23 0.01 -0.12 -0.04 0.97 0.58 1sq5A1 VAL 1135 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 1sq5A1 LEU 1136 H 0.00 0.53 -0.26 -0.55 8.37 8.10 1sq5A1 LEU 1136 HA -0.03 0.08 0.31 -0.75 4.35 3.97 1sq5A1 LEU 1136 HB2 -0.01 0.04 0.00 -0.04 1.64 1.64 1sq5A1 LEU 1136 HB3 -0.01 -0.14 -0.36 -0.04 1.64 1.08 1sq5A1 LEU 1136 HG 0.03 0.20 -0.18 -0.04 1.64 1.66 1sq5A1 LEU 1136 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.72 1sq5A1 LEU 1136 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 1sq5A1 LYS 1137 H -0.00 0.74 -0.14 -0.55 8.42 8.47 1sq5A1 LYS 1137 HA -0.00 -0.10 0.44 -0.75 4.32 3.90 1sq5A1 LYS 1137 HB2 0.01 0.02 0.14 -0.04 1.87 1.99 1sq5A1 LYS 1137 HB3 0.00 0.17 0.18 -0.04 1.79 2.10 1sq5A1 LYS 1137 HG2 0.00 0.03 -0.14 -0.04 1.46 1.31 1sq5A1 LYS 1137 HG3 0.01 -0.06 0.05 -0.04 1.46 1.42 1sq5A1 LYS 1137 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 1sq5A1 LYS 1137 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 1sq5A1 LYS 1137 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1sq5A1 LYS 1137 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 1sq5A1 GLU 1138 H -0.02 0.45 -0.17 -0.55 8.60 8.32 1sq5A1 GLU 1138 HA -0.01 0.00 0.38 -0.75 4.29 3.91 1sq5A1 GLU 1138 HB2 -0.03 0.17 0.20 -0.04 2.09 2.38 1sq5A1 GLU 1138 HB3 -0.03 -0.01 -0.03 -0.04 1.99 1.88 1sq5A1 GLU 1138 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 1sq5A1 GLU 1138 HG3 -0.01 0.01 0.06 -0.04 2.34 2.35 1sq5A1 ARG 1139 H -0.04 0.33 -0.31 -0.55 8.46 7.89 1sq5A1 ARG 1139 HA -0.03 0.12 0.61 -0.75 4.34 4.29 1sq5A1 ARG 1139 HB2 -0.05 -0.03 0.02 -0.04 1.90 1.81 1sq5A1 ARG 1139 HB3 -0.05 -0.03 0.10 -0.04 1.80 1.78 1sq5A1 ARG 1139 HG2 -0.05 -0.03 -0.08 -0.04 1.67 1.47 1sq5A1 ARG 1139 HG3 -0.08 0.27 0.05 -0.04 1.67 1.87 1sq5A1 ARG 1139 HD2 -0.15 0.01 -0.06 -0.04 3.22 2.97 1sq5A1 ARG 1139 HD3 -0.07 -0.01 -0.01 -0.04 3.22 3.09 1sq5A1 GLY 1140 H -0.03 0.39 -0.49 -0.55 8.43 7.76 1sq5A1 GLY 1140 HA2 -0.02 -0.02 0.35 -0.51 4.01 3.81 1sq5A1 GLY 1140 HA3 -0.03 0.06 0.46 -0.51 4.01 3.98 1sq5A1 LEU 1141 H -0.03 0.79 -0.04 -0.55 8.37 8.54 1sq5A1 LEU 1141 HA -0.08 0.21 0.80 -0.75 4.35 4.52 1sq5A1 LEU 1141 HB2 -0.03 0.00 -0.03 -0.04 1.64 1.54 1sq5A1 LEU 1141 HB3 -0.05 -0.09 0.02 -0.04 1.64 1.48 1sq5A1 LEU 1141 HG -0.05 0.10 -0.39 -0.04 1.64 1.26 1sq5A1 LEU 1141 HD13 -0.03 -0.03 -0.20 -0.04 0.93 0.63 1sq5A1 LEU 1141 HD23 -0.10 0.03 -0.16 -0.04 0.89 0.62 1sq5A1 MET 1142 H -0.01 0.21 -0.23 -0.55 8.47 7.90 1sq5A1 MET 1142 HA 0.02 0.09 0.34 -0.75 4.52 4.22 1sq5A1 MET 1142 HB2 0.02 0.00 0.00 -0.04 2.15 2.14 1sq5A1 MET 1142 HB3 0.04 0.05 -0.06 -0.04 2.03 2.03 1sq5A1 MET 1142 HG2 0.09 0.03 0.02 -0.04 2.63 2.73 1sq5A1 MET 1142 HG3 0.15 0.01 0.11 -0.04 2.56 2.79 1sq5A1 MET 1142 HE3 0.04 0.11 0.04 -0.04 2.10 2.25 1sq5A1 LYS 1143 H -0.03 0.14 -0.52 -0.55 8.42 7.45 1sq5A1 LYS 1143 HA 0.05 0.18 0.77 -0.75 4.32 4.57 1sq5A1 LYS 1143 HB2 -0.06 0.06 -0.02 -0.04 1.87 1.81 1sq5A1 LYS 1143 HB3 -0.03 0.02 0.14 -0.04 1.79 1.88 1sq5A1 LYS 1143 HG2 0.02 -0.09 -0.25 -0.04 1.46 1.10 1sq5A1 LYS 1143 HG3 -0.00 0.03 -0.05 -0.04 1.46 1.40 1sq5A1 LYS 1143 HD2 0.07 0.04 -0.01 -0.04 1.69 1.74 1sq5A1 LYS 1143 HD3 0.05 -0.00 -0.06 -0.04 1.68 1.63 1sq5A1 LYS 1143 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1sq5A1 LYS 1143 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1sq5A1 LYS 1144 H -0.05 0.44 -0.44 -0.55 8.42 7.82 1sq5A1 LYS 1144 HA -0.29 0.24 0.82 -0.75 4.32 4.33 1sq5A1 LYS 1144 HB2 -0.15 0.06 0.05 -0.04 1.87 1.79 1sq5A1 LYS 1144 HB3 -0.28 -0.11 0.16 -0.04 1.79 1.52 1sq5A1 LYS 1144 HG2 -0.28 -0.07 -0.40 -0.04 1.46 0.68 1sq5A1 LYS 1144 HG3 -0.31 0.04 -0.04 -0.04 1.46 1.12 1sq5A1 LYS 1144 HD2 -1.56 -0.09 0.03 -0.04 1.69 0.03 1sq5A1 LYS 1144 HD3 -1.02 0.15 0.09 -0.04 1.68 0.86 1sq5A1 LYS 1144 HE2 -0.34 0.02 -0.03 -0.04 2.99 2.59 1sq5A1 LYS 1144 HE3 -0.38 -0.01 -0.01 -0.04 2.99 2.55 1sq5A1 LYS 1145 H 0.04 0.14 -0.15 -0.55 8.42 7.90 1sq5A1 LYS 1145 HA -0.08 0.06 0.47 -0.75 4.32 4.02 1sq5A1 LYS 1145 HB2 0.05 0.01 0.08 -0.04 1.87 1.97 1sq5A1 LYS 1145 HB3 -0.09 -0.04 -0.06 -0.04 1.79 1.57 1sq5A1 LYS 1145 HG2 -0.19 0.03 0.02 -0.04 1.46 1.29 1sq5A1 LYS 1145 HG3 -0.08 0.05 0.03 -0.04 1.46 1.42 1sq5A1 LYS 1145 HD2 -0.33 0.03 0.01 -0.04 1.69 1.36 1sq5A1 LYS 1145 HD3 -0.34 -0.07 -0.05 -0.04 1.68 1.17 1sq5A1 LYS 1145 HE2 -0.24 -0.00 -0.04 -0.04 2.99 2.67 1sq5A1 LYS 1145 HE3 -0.26 0.00 0.03 -0.04 2.99 2.72 1sq5A1 GLY 1146 H -0.20 0.19 0.13 -0.55 8.43 8.00 1sq5A1 GLY 1146 HA2 0.11 -0.08 0.27 -0.51 4.01 3.80 1sq5A1 GLY 1146 HA3 0.09 0.14 0.70 -0.51 4.01 4.43 1sq5A1 PHE 1147 H 0.38 0.51 -0.23 -0.55 8.34 8.45 1sq5A1 PHE 1147 HA 0.03 0.13 0.57 -0.75 4.62 4.59 1sq5A1 PHE 1147 HB2 -0.04 0.17 0.14 -0.04 3.15 3.38 1sq5A1 PHE 1147 HB3 -0.05 -0.04 0.08 -0.04 3.06 3.01 1sq5A1 PHE 1147 HD2 -0.05 0.02 -0.17 -0.04 7.28 7.03 1sq5A1 PHE 1147 HE2 -0.08 0.01 -0.06 -0.04 7.38 7.21 1sq5A1 PHE 1147 HZ -0.11 0.02 0.01 -0.04 7.32 7.20 1sq5A1 PRO 1148 HA 0.15 0.02 0.38 -0.51 4.44 4.47 1sq5A1 PRO 1148 HB2 -0.26 -0.00 0.19 -0.04 2.28 2.17 1sq5A1 PRO 1148 HB3 -1.46 0.08 0.07 -0.04 2.02 0.67 1sq5A1 PRO 1148 HG2 -0.21 0.14 0.18 -0.04 2.03 2.09 1sq5A1 PRO 1148 HG3 -0.22 -0.01 0.13 -0.04 2.03 1.89 1sq5A1 PRO 1148 HD2 0.07 0.10 0.22 -0.04 3.68 4.03 1sq5A1 PRO 1148 HD3 -0.10 0.13 0.26 -0.04 3.65 3.89 1sq5A1 GLU 1149 H 0.03 0.13 -0.14 -0.55 8.60 8.07 1sq5A1 GLU 1149 HA 0.30 0.12 0.39 -0.75 4.29 4.34 1sq5A1 GLU 1149 HB2 -0.16 0.04 0.08 -0.04 2.09 2.01 1sq5A1 GLU 1149 HB3 -0.54 -0.00 0.09 -0.04 1.99 1.49 1sq5A1 GLU 1149 HG2 -0.02 0.02 -0.14 -0.04 2.34 2.16 1sq5A1 GLU 1149 HG3 -0.13 0.06 -0.04 -0.04 2.34 2.19 1sq5A1 SER 1150 H 0.14 0.45 -0.49 -0.55 8.46 8.02 1sq5A1 SER 1150 HA 0.13 0.13 0.58 -0.75 4.49 4.57 1sq5A1 SER 1150 HB2 -0.10 -0.06 0.09 -0.04 3.95 3.84 1sq5A1 SER 1150 HB3 -0.00 0.12 -0.01 -0.04 3.93 4.00 1sq5A1 TYR 1151 H 0.32 0.52 -0.21 -0.55 8.29 8.36 1sq5A1 TYR 1151 HA -0.11 0.13 0.97 -0.75 4.56 4.80 1sq5A1 TYR 1151 HB2 0.19 0.14 0.04 -0.04 3.06 3.39 1sq5A1 TYR 1151 HB3 -0.01 -0.04 -0.21 -0.04 2.98 2.68 1sq5A1 TYR 1151 HD2 0.07 0.13 -0.29 -0.04 7.15 7.01 1sq5A1 TYR 1151 HE2 0.00 0.14 -0.33 -0.04 6.85 6.62 1sq5A1 ASP 1152 H -0.09 0.85 0.15 -0.55 8.40 8.77 1sq5A1 ASP 1152 HA -0.11 0.13 0.64 -0.75 4.63 4.53 1sq5A1 ASP 1152 HB2 -0.34 0.04 0.02 -0.04 2.71 2.39 1sq5A1 ASP 1152 HB3 -0.01 0.14 0.23 -0.04 2.70 3.02 1sq5A1 MET 1153 H -0.05 0.52 -0.29 -0.55 8.47 8.09 1sq5A1 MET 1153 HA -0.24 0.02 0.31 -0.75 4.52 3.85 1sq5A1 MET 1153 HB2 -0.53 0.14 0.05 -0.04 2.15 1.78 1sq5A1 MET 1153 HB3 -0.89 0.02 -0.14 -0.04 2.03 0.98 1sq5A1 MET 1153 HG2 -0.27 0.02 -0.08 -0.04 2.63 2.26 1sq5A1 MET 1153 HG3 -1.71 0.06 -0.08 -0.04 2.56 0.79 1sq5A1 MET 1153 HE3 -0.21 0.01 -0.12 -0.04 2.10 1.74 1sq5A1 HIS 1154 H -0.21 0.19 -0.14 -0.55 8.41 7.70 1sq5A1 HIS 1154 HA -0.14 0.08 0.37 -0.75 4.63 4.19 1sq5A1 HIS 1154 HB2 0.01 -0.01 0.03 -0.04 3.26 3.24 1sq5A1 HIS 1154 HB3 -0.00 0.05 -0.01 -0.04 3.20 3.19 1sq5A1 HIS 1154 HD2 0.04 -0.01 -0.00 -0.04 6.97 6.96 1sq5A1 HIS 1154 HE1 0.07 0.14 -0.15 -0.04 7.75 7.77 1sq5A1 ARG 1155 H 0.07 0.19 -0.39 -0.55 8.46 7.78 1sq5A1 ARG 1155 HA 0.11 0.08 0.43 -0.75 4.34 4.21 1sq5A1 ARG 1155 HB2 0.13 -0.05 0.07 -0.04 1.90 2.02 1sq5A1 ARG 1155 HB3 0.23 0.20 0.13 -0.04 1.80 2.32 1sq5A1 ARG 1155 HG2 0.42 0.00 -0.14 -0.04 1.67 1.91 1sq5A1 ARG 1155 HG3 0.17 -0.00 0.04 -0.04 1.67 1.84 1sq5A1 ARG 1155 HD2 0.07 -0.02 0.01 -0.04 3.22 3.24 1sq5A1 ARG 1155 HD3 0.07 0.03 0.01 -0.04 3.22 3.28 1sq5A1 LEU 1156 H -0.08 0.30 -0.10 -0.55 8.37 7.94 1sq5A1 LEU 1156 HA -0.89 0.05 0.41 -0.75 4.35 3.16 1sq5A1 LEU 1156 HB2 -0.59 -0.01 0.05 -0.04 1.64 1.05 1sq5A1 LEU 1156 HB3 -0.34 0.09 0.11 -0.04 1.64 1.46 1sq5A1 LEU 1156 HG -0.32 0.03 -0.28 -0.04 1.64 1.03 1sq5A1 LEU 1156 HD13 -0.92 -0.01 -0.04 -0.04 0.93 -0.07 1sq5A1 LEU 1156 HD23 -0.32 -0.02 -0.13 -0.04 0.89 0.39 1sq5A1 VAL 1157 H -0.18 0.62 -0.13 -0.55 8.24 8.00 1sq5A1 VAL 1157 HA -0.06 0.00 0.32 -0.75 4.13 3.64 1sq5A1 VAL 1157 HB -0.07 0.09 0.10 -0.04 2.12 2.20 1sq5A1 VAL 1157 HG13 0.10 0.01 -0.22 -0.04 0.97 0.82 1sq5A1 VAL 1157 HG23 -0.26 -0.00 -0.04 -0.04 0.95 0.61 1sq5A1 LYS 1158 H -0.02 0.49 -0.21 -0.55 8.42 8.13 1sq5A1 LYS 1158 HA -0.12 0.02 0.37 -0.75 4.32 3.83 1sq5A1 LYS 1158 HB2 0.01 0.02 0.12 -0.04 1.87 1.98 1sq5A1 LYS 1158 HB3 0.06 0.10 0.12 -0.04 1.79 2.02 1sq5A1 LYS 1158 HG2 0.00 0.01 -0.11 -0.04 1.46 1.32 1sq5A1 LYS 1158 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.41 1sq5A1 LYS 1158 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 1sq5A1 LYS 1158 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.66 1sq5A1 LYS 1158 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1sq5A1 LYS 1158 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1sq5A1 PHE 1159 H 0.10 0.38 -0.42 -0.55 8.34 7.84 1sq5A1 PHE 1159 HA -0.00 0.03 0.41 -0.75 4.62 4.30 1sq5A1 PHE 1159 HB2 0.16 0.04 0.12 -0.04 3.15 3.43 1sq5A1 PHE 1159 HB3 -0.17 0.13 0.19 -0.04 3.06 3.16 1sq5A1 PHE 1159 HD2 0.03 0.06 -0.12 -0.04 7.28 7.21 1sq5A1 PHE 1159 HE2 0.07 -0.02 -0.33 -0.04 7.38 7.06 1sq5A1 PHE 1159 HZ 0.08 -0.01 -0.16 -0.04 7.32 7.18 1sq5A1 VAL 1160 H -0.02 0.39 -0.04 -0.55 8.24 8.02 1sq5A1 VAL 1160 HA -0.28 0.06 0.43 -0.75 4.13 3.58 1sq5A1 VAL 1160 HB 0.01 0.12 -0.00 -0.04 2.12 2.21 1sq5A1 VAL 1160 HG13 0.09 -0.02 -0.05 -0.04 0.97 0.95 1sq5A1 VAL 1160 HG23 -0.04 0.04 0.03 -0.04 0.95 0.95 1sq5A1 SER 1161 H -0.44 0.46 -0.30 -0.55 8.46 7.64 1sq5A1 SER 1161 HA -1.46 0.07 0.35 -0.75 4.49 2.69 1sq5A1 SER 1161 HB2 -0.90 0.04 -0.01 -0.04 3.95 3.03 1sq5A1 SER 1161 HB3 -0.37 -0.00 0.11 -0.04 3.93 3.63 1sq5A1 ASP 1162 H -0.25 0.70 -0.13 -0.55 8.40 8.16 1sq5A1 ASP 1162 HA -0.14 -0.01 0.38 -0.75 4.63 4.11 1sq5A1 ASP 1162 HB2 -0.18 0.14 0.17 -0.04 2.71 2.79 1sq5A1 ASP 1162 HB3 -0.11 -0.06 -0.01 -0.04 2.70 2.48 1sq5A1 LEU 1163 H -0.32 0.42 -0.22 -0.55 8.37 7.70 1sq5A1 LEU 1163 HA -0.16 0.11 0.41 -0.75 4.35 3.95 1sq5A1 LEU 1163 HB2 -0.26 0.09 0.14 -0.04 1.64 1.58 1sq5A1 LEU 1163 HB3 -0.15 0.02 -0.03 -0.04 1.64 1.44 1sq5A1 LEU 1163 HG -0.67 0.05 0.01 -0.04 1.64 1.00 1sq5A1 LEU 1163 HD13 -0.47 -0.05 -0.13 -0.04 0.93 0.23 1sq5A1 LEU 1163 HD23 -0.17 0.01 -0.05 -0.04 0.89 0.63 1sq5A1 LYS 1164 H -0.17 0.53 -0.23 -0.55 8.42 7.99 1sq5A1 LYS 1164 HA -0.01 0.10 0.52 -0.75 4.32 4.19 1sq5A1 LYS 1164 HB2 0.01 0.20 0.18 -0.04 1.87 2.22 1sq5A1 LYS 1164 HB3 0.16 -0.06 0.07 -0.04 1.79 1.92 1sq5A1 LYS 1164 HG2 0.20 -0.06 0.06 -0.04 1.46 1.62 1sq5A1 LYS 1164 HG3 0.07 -0.03 0.09 -0.04 1.46 1.55 1sq5A1 LYS 1164 HD2 0.00 0.04 -0.08 -0.04 1.69 1.62 1sq5A1 LYS 1164 HD3 0.04 0.05 0.05 -0.04 1.68 1.79 1sq5A1 LYS 1164 HE2 -0.04 -0.12 0.03 -0.04 2.99 2.82 1sq5A1 LYS 1164 HE3 0.01 -0.08 -0.13 -0.04 2.99 2.76 1sq5A1 SER 1165 H -0.09 0.27 -0.77 -0.55 8.46 7.32 1sq5A1 SER 1165 HA -0.01 0.10 0.77 -0.75 4.49 4.60 1sq5A1 SER 1165 HB2 -0.07 0.07 0.15 -0.04 3.95 4.06 1sq5A1 SER 1165 HB3 -0.03 -0.11 0.08 -0.04 3.93 3.83 1sq5A1 GLY 1166 H -0.04 0.35 -0.18 -0.55 8.43 8.01 1sq5A1 GLY 1166 HA2 -0.02 0.16 0.28 -0.51 4.01 3.93 1sq5A1 GLY 1166 HA3 -0.01 0.07 0.61 -0.51 4.01 4.17 1sq5A1 VAL 1167 H -0.05 0.34 -0.05 -0.55 8.24 7.92 1sq5A1 VAL 1167 HA -0.02 0.01 0.36 -0.75 4.13 3.73 1sq5A1 VAL 1167 HB -0.07 -0.01 -0.10 -0.04 2.12 1.90 1sq5A1 VAL 1167 HG13 -0.02 -0.05 -0.16 -0.04 0.97 0.70 1sq5A1 VAL 1167 HG23 -0.05 0.00 0.02 -0.04 0.95 0.89 1sq5A1 PRO 1168 HA -0.01 0.12 0.43 -0.51 4.44 4.47 1sq5A1 PRO 1168 HB2 0.00 -0.04 0.03 -0.04 2.28 2.23 1sq5A1 PRO 1168 HB3 0.00 0.04 0.15 -0.04 2.02 2.17 1sq5A1 PRO 1168 HG2 -0.00 -0.11 0.14 -0.04 2.03 2.03 1sq5A1 PRO 1168 HG3 -0.00 -0.00 0.11 -0.04 2.03 2.10 1sq5A1 PRO 1168 HD2 -0.01 0.01 0.23 -0.04 3.68 3.87 1sq5A1 PRO 1168 HD3 -0.01 0.23 0.27 -0.04 3.65 4.10 1sq5A1 ASN 1169 H -0.00 0.11 -0.05 -0.55 8.53 8.04 1sq5A1 ASN 1169 HA 0.01 0.43 1.09 -0.75 4.76 5.54 1sq5A1 ASN 1169 HB2 0.02 -0.07 0.04 -0.04 2.88 2.83 1sq5A1 ASN 1169 HB3 0.03 -0.01 -0.11 -0.04 2.79 2.65 1sq5A1 ASN 1169 HD21 0.01 -0.00 -0.07 -0.04 7.03 6.93 1sq5A1 ASN 1169 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 1sq5A1 VAL 1170 H 0.03 0.63 0.26 -0.55 8.24 8.61 1sq5A1 VAL 1170 HA 0.04 0.12 0.92 -0.75 4.13 4.47 1sq5A1 VAL 1170 HB -0.10 -0.04 0.02 -0.04 2.12 1.96 1sq5A1 VAL 1170 HG13 -0.07 0.03 -0.01 -0.04 0.97 0.88 1sq5A1 VAL 1170 HG23 -0.13 0.03 -0.30 -0.04 0.95 0.51 1sq5A1 THR 1171 H 0.15 0.17 0.14 -0.55 8.28 8.19 1sq5A1 THR 1171 HA 0.13 0.32 1.09 -0.75 4.39 5.18 1sq5A1 THR 1171 HB 0.07 -0.03 0.02 -0.04 4.32 4.33 1sq5A1 THR 1171 HG23 0.01 -0.00 -0.32 -0.04 1.22 0.86 1sq5A1 ALA 1172 H 0.01 0.75 0.34 -0.55 8.40 8.95 1sq5A1 ALA 1172 HA -0.25 0.20 0.91 -0.75 4.34 4.44 1sq5A1 ALA 1172 HB3 -0.47 0.00 0.01 -0.04 1.41 0.91 1sq5A1 PRO 1173 HA -0.18 0.02 0.53 -0.51 4.44 4.30 1sq5A1 PRO 1173 HB2 -0.25 0.16 0.02 -0.04 2.28 2.17 1sq5A1 PRO 1173 HB3 -0.23 0.01 0.07 -0.04 2.02 1.83 1sq5A1 PRO 1173 HG2 -1.04 -0.15 -0.47 -0.04 2.03 0.32 1sq5A1 PRO 1173 HG3 -0.67 0.05 -0.08 -0.04 2.03 1.30 1sq5A1 PRO 1173 HD2 -1.69 0.08 0.16 -0.04 3.68 2.18 1sq5A1 PRO 1173 HD3 -0.48 0.17 0.09 -0.04 3.65 3.39 1sq5A1 VAL 1174 H -0.11 0.20 0.15 -0.55 8.24 7.93 1sq5A1 VAL 1174 HA -0.06 0.13 1.03 -0.75 4.13 4.47 1sq5A1 VAL 1174 HB -0.04 0.01 0.03 -0.04 2.12 2.08 1sq5A1 VAL 1174 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 1sq5A1 VAL 1174 HG23 -0.05 0.02 -0.08 -0.04 0.95 0.80 1sq5A1 TYR 1175 H 0.09 0.13 0.15 -0.55 8.29 8.12 1sq5A1 TYR 1175 HA -0.10 0.18 0.81 -0.75 4.56 4.69 1sq5A1 TYR 1175 HB2 -0.10 0.11 -0.56 -0.04 3.06 2.47 1sq5A1 TYR 1175 HB3 -0.07 -0.11 -0.16 -0.04 2.98 2.60 1sq5A1 TYR 1175 HD2 -0.30 -0.02 -0.36 -0.04 7.15 6.43 1sq5A1 TYR 1175 HE2 -0.68 0.00 -0.24 -0.04 6.85 5.88 1sq5A1 SER 1176 H -0.82 0.60 0.16 -0.55 8.46 7.86 1sq5A1 SER 1176 HA -0.11 0.21 0.99 -0.75 4.49 4.82 1sq5A1 SER 1176 HB2 -0.12 0.15 -0.03 -0.04 3.95 3.90 1sq5A1 SER 1176 HB3 -0.24 0.13 0.17 -0.04 3.93 3.95 1sq5A1 HIS 1177 H 0.10 0.28 0.11 -0.55 8.41 8.36 1sq5A1 HIS 1177 HA -0.02 0.10 0.48 -0.75 4.63 4.44 1sq5A1 HIS 1177 HB2 -0.06 0.04 0.09 -0.04 3.26 3.29 1sq5A1 HIS 1177 HB3 -0.12 0.07 0.08 -0.04 3.20 3.18 1sq5A1 HIS 1177 HD2 0.18 0.04 -0.01 -0.04 6.97 7.14 1sq5A1 HIS 1177 HE1 0.23 -0.01 -0.04 -0.04 7.75 7.89 1sq5A1 LEU 1178 H -0.04 0.01 -0.37 -0.55 8.37 7.43 1sq5A1 LEU 1178 HA 0.04 0.12 0.50 -0.75 4.35 4.26 1sq5A1 ILE 1179 H -0.10 0.09 -0.11 -0.55 8.25 7.59 1sq5A1 ILE 1179 HA 0.06 0.24 0.91 -0.75 4.18 4.64 1sq5A1 ILE 1179 HB -0.02 0.05 0.11 -0.04 1.89 1.99 1sq5A1 ILE 1179 HG12 -0.18 -0.11 0.08 -0.04 1.49 1.25 1sq5A1 ILE 1179 HG13 -0.18 -0.05 -0.27 -0.04 1.21 0.67 1sq5A1 ILE 1179 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.82 1sq5A1 ILE 1179 HD13 -0.09 0.02 -0.11 -0.04 0.88 0.66 1sq5A1 TYR 1180 H -0.15 0.07 -0.22 -0.55 8.29 7.45 1sq5A1 TYR 1180 HA -0.38 -0.06 0.31 -0.75 4.56 3.68 1sq5A1 TYR 1180 HB2 -0.93 -0.01 -0.19 -0.04 3.06 1.89 1sq5A1 TYR 1180 HB3 -0.70 0.24 -0.08 -0.04 2.98 2.39 1sq5A1 TYR 1180 HD2 -0.28 0.01 0.08 -0.04 7.15 6.92 1sq5A1 TYR 1180 HE2 0.03 -0.01 0.03 -0.04 6.85 6.86 1sq5A1 ASP 1181 H -0.62 0.27 -0.00 -0.55 8.40 7.49 1sq5A1 ASP 1181 HA -0.13 0.06 0.49 -0.75 4.63 4.30 1sq5A1 ASP 1181 HB2 -0.10 0.23 -0.22 -0.04 2.71 2.59 1sq5A1 ASP 1181 HB3 -0.12 0.03 -0.14 -0.04 2.70 2.43 1sq5A1 VAL 1182 H -0.01 0.04 0.15 -0.55 8.24 7.88 1sq5A1 VAL 1182 HA 0.02 0.05 0.62 -0.75 4.13 4.07 1sq5A1 VAL 1182 HB -0.01 -0.11 0.07 -0.04 2.12 2.03 1sq5A1 VAL 1182 HG13 -0.04 0.04 -0.09 -0.04 0.97 0.84 1sq5A1 VAL 1182 HG23 0.06 0.04 -0.11 -0.04 0.95 0.90 1sq5A1 ILE 1183 H -0.06 0.68 0.35 -0.55 8.25 8.66 1sq5A1 ILE 1183 HA -0.06 0.13 0.61 -0.75 4.18 4.10 1sq5A1 ILE 1183 HB -0.05 -0.02 0.15 -0.04 1.89 1.93 1sq5A1 ILE 1183 HG12 -0.09 -0.01 -0.05 -0.04 1.49 1.30 1sq5A1 ILE 1183 HG13 -0.10 0.00 -0.06 -0.04 1.21 1.01 1sq5A1 ILE 1183 HG23 -0.04 -0.02 -0.12 -0.04 0.93 0.71 1sq5A1 ILE 1183 HD13 -0.05 -0.00 -0.11 -0.04 0.88 0.68 1sq5A1 PRO 1184 HA -0.02 0.05 0.37 -0.51 4.44 4.33 1sq5A1 PRO 1184 HB2 -0.02 0.05 0.04 -0.04 2.28 2.32 1sq5A1 PRO 1184 HB3 -0.02 0.02 0.13 -0.04 2.02 2.12 1sq5A1 PRO 1184 HG2 -0.02 -0.05 0.07 -0.04 2.03 1.98 1sq5A1 PRO 1184 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 1sq5A1 PRO 1184 HD2 -0.04 0.05 0.27 -0.04 3.68 3.92 1sq5A1 PRO 1184 HD3 -0.03 0.20 0.25 -0.04 3.65 4.03 1sq5A1 ASP 1185 H -0.02 0.11 -0.15 -0.55 8.40 7.79 1sq5A1 ASP 1185 HA -0.02 0.23 0.99 -0.75 4.63 5.08 1sq5A1 GLY 1186 H -0.03 0.44 -0.22 -0.55 8.43 8.06 1sq5A1 GLY 1186 HA2 -0.02 0.25 0.86 -0.51 4.01 4.60 1sq5A1 GLY 1186 HA3 -0.03 -0.06 0.28 -0.51 4.01 3.69 1sq5A1 ASP 1187 H -0.03 0.06 -0.11 -0.55 8.40 7.77 1sq5A1 ASP 1187 HA -0.07 0.03 0.47 -0.75 4.63 4.30 1sq5A1 ASP 1187 HB2 -0.02 -0.02 -0.01 -0.04 2.71 2.62 1sq5A1 ASP 1187 HB3 -0.03 0.05 -0.18 -0.04 2.70 2.50 1sq5A1 LYS 1188 H -0.05 0.62 0.35 -0.55 8.42 8.78 1sq5A1 LYS 1188 HA 0.01 0.11 0.78 -0.75 4.32 4.47 1sq5A1 LYS 1188 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 1sq5A1 LYS 1188 HB3 -0.02 -0.01 0.16 -0.04 1.79 1.89 1sq5A1 LYS 1188 HG2 0.05 0.02 -0.32 -0.04 1.46 1.17 1sq5A1 LYS 1188 HG3 0.03 0.01 0.01 -0.04 1.46 1.47 1sq5A1 LYS 1188 HD2 0.02 -0.04 0.04 -0.04 1.69 1.67 1sq5A1 LYS 1188 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 1sq5A1 LYS 1188 HE2 0.07 -0.01 -0.08 -0.04 2.99 2.93 1sq5A1 LYS 1188 HE3 0.04 0.01 0.00 -0.04 2.99 3.00 1sq5A1 THR 1189 H 0.03 0.17 0.14 -0.55 8.28 8.08 1sq5A1 THR 1189 HA 0.08 0.22 0.98 -0.75 4.39 4.92 1sq5A1 THR 1189 HB 0.03 -0.03 0.11 -0.04 4.32 4.38 1sq5A1 THR 1189 HG23 0.04 -0.00 -0.34 -0.04 1.22 0.88 1sq5A1 VAL 1190 H 0.14 0.84 0.34 -0.55 8.24 9.00 1sq5A1 VAL 1190 HA 0.08 0.03 0.63 -0.75 4.13 4.12 1sq5A1 VAL 1190 HB 0.14 0.03 0.16 -0.04 2.12 2.41 1sq5A1 VAL 1190 HG13 0.08 0.00 -0.20 -0.04 0.97 0.82 1sq5A1 VAL 1190 HG23 0.28 -0.01 -0.10 -0.04 0.95 1.07 1sq5A1 VAL 1191 H 0.05 0.15 0.09 -0.55 8.24 7.97 1sq5A1 VAL 1191 HA 0.02 0.40 0.97 -0.75 4.13 4.77 1sq5A1 VAL 1191 HB 0.02 0.03 0.08 -0.04 2.12 2.21 1sq5A1 VAL 1191 HG13 0.03 0.01 -0.18 -0.04 0.97 0.79 1sq5A1 VAL 1191 HG23 0.03 -0.01 0.11 -0.04 0.95 1.05 1sq5A1 PRO 1193 HA 0.04 -0.12 0.52 -0.51 4.44 4.37 1sq5A1 PRO 1193 HB2 0.05 0.07 -0.21 -0.04 2.28 2.15 1sq5A1 PRO 1193 HB3 0.05 -0.10 -0.19 -0.04 2.02 1.74 1sq5A1 PRO 1193 HG2 0.02 0.02 -0.15 -0.04 2.03 1.89 1sq5A1 PRO 1193 HG3 0.04 -0.10 -0.21 -0.04 2.03 1.72 1sq5A1 PRO 1193 HD2 0.01 0.09 0.09 -0.04 3.68 3.82 1sq5A1 PRO 1193 HD3 0.03 -0.14 -0.74 -0.04 3.65 2.76 1sq5A1 ASP 1194 H 0.06 0.32 0.31 -0.55 8.40 8.54 1sq5A1 ASP 1194 HA 0.06 0.13 0.60 -0.75 4.63 4.66 1sq5A1 ASP 1194 HB2 0.09 0.02 0.19 -0.04 2.71 2.96 1sq5A1 ASP 1194 HB3 0.10 0.01 0.09 -0.04 2.70 2.85 1sq5A1 ILE 1195 H 0.05 0.43 0.28 -0.55 8.25 8.46 1sq5A1 ILE 1195 HA 0.09 0.35 0.99 -0.75 4.18 4.86 1sq5A1 ILE 1195 HB -0.00 -0.05 0.07 -0.04 1.89 1.86 1sq5A1 ILE 1195 HG12 -0.08 0.06 -0.05 -0.04 1.49 1.38 1sq5A1 ILE 1195 HG13 -0.08 -0.09 -0.52 -0.04 1.21 0.48 1sq5A1 ILE 1195 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.71 1sq5A1 ILE 1195 HD13 -0.58 -0.01 -0.10 -0.04 0.88 0.15 1sq5A1 LEU 1196 H 0.08 0.70 0.31 -0.55 8.37 8.91 1sq5A1 LEU 1196 HA 0.08 0.15 1.00 -0.75 4.35 4.83 1sq5A1 LEU 1196 HB2 0.06 0.06 -0.16 -0.04 1.64 1.55 1sq5A1 LEU 1196 HB3 0.05 0.01 0.02 -0.04 1.64 1.68 1sq5A1 LEU 1196 HG 0.13 0.03 -0.24 -0.04 1.64 1.52 1sq5A1 LEU 1196 HD13 0.18 -0.00 -0.16 -0.04 0.93 0.90 1sq5A1 LEU 1196 HD23 0.16 -0.02 -0.27 -0.04 0.89 0.72 1sq5A1 ILE 1197 H 0.08 0.86 0.31 -0.55 8.25 8.95 1sq5A1 ILE 1197 HA 0.08 0.30 1.03 -0.75 4.18 4.84 1sq5A1 ILE 1197 HB 0.06 -0.03 0.19 -0.04 1.89 2.07 1sq5A1 ILE 1197 HG12 0.06 0.00 -0.10 -0.04 1.49 1.41 1sq5A1 ILE 1197 HG13 0.06 0.02 -0.20 -0.04 1.21 1.04 1sq5A1 ILE 1197 HG23 0.06 -0.04 -0.18 -0.04 0.93 0.74 1sq5A1 ILE 1197 HD13 0.05 0.00 -0.16 -0.04 0.88 0.72 1sq5A1 LEU 1198 H 0.07 0.88 0.37 -0.55 8.37 9.15 1sq5A1 LEU 1198 HA 0.08 0.27 0.96 -0.75 4.35 4.91 1sq5A1 LEU 1198 HB2 0.10 0.07 -0.08 -0.04 1.64 1.68 1sq5A1 LEU 1198 HB3 0.05 -0.03 0.11 -0.04 1.64 1.73 1sq5A1 LEU 1198 HG 0.01 -0.14 -0.30 -0.04 1.64 1.17 1sq5A1 LEU 1198 HD13 0.04 0.05 -0.16 -0.04 0.93 0.82 1sq5A1 LEU 1198 HD23 0.00 0.01 -0.13 -0.04 0.89 0.73 1sq5A1 GLU 1199 H 0.06 0.67 0.35 -0.55 8.60 9.14 1sq5A1 GLU 1199 HA 0.04 0.20 1.08 -0.75 4.29 4.85 1sq5A1 GLU 1199 HB2 0.05 0.07 -0.08 -0.04 2.09 2.10 1sq5A1 GLU 1199 HB3 0.06 -0.01 0.08 -0.04 1.99 2.09 1sq5A1 GLU 1199 HG2 0.04 0.09 -0.07 -0.04 2.34 2.36 1sq5A1 GLU 1199 HG3 0.04 0.05 -0.36 -0.04 2.34 2.04 1sq5A1 GLY 1200 H 0.03 0.85 0.38 -0.55 8.43 9.15 1sq5A1 GLY 1200 HA2 0.06 -0.04 0.49 -0.51 4.01 4.01 1sq5A1 GLY 1200 HA3 0.01 0.02 0.42 -0.51 4.01 3.95 1sq5A1 LEU 1201 H 0.06 0.14 0.16 -0.55 8.37 8.18 1sq5A1 LEU 1201 HA 0.01 0.07 0.55 -0.75 4.35 4.22 1sq5A1 LEU 1201 HB2 0.03 0.04 0.11 -0.04 1.64 1.78 1sq5A1 LEU 1201 HB3 0.07 -0.03 0.13 -0.04 1.64 1.77 1sq5A1 LEU 1201 HG 0.11 -0.16 0.07 -0.04 1.64 1.62 1sq5A1 LEU 1201 HD13 0.03 0.09 -0.30 -0.04 0.93 0.71 1sq5A1 LEU 1201 HD23 0.13 -0.02 0.03 -0.04 0.89 1.00 1sq5A1 ASN 1202 H -0.09 -0.02 -0.40 -0.55 8.53 7.48 1sq5A1 ASN 1202 HA -0.04 0.29 0.89 -0.75 4.76 5.15 1sq5A1 ASN 1202 HB2 -0.14 0.04 0.08 -0.04 2.88 2.82 1sq5A1 ASN 1202 HB3 -0.20 0.09 -0.09 -0.04 2.79 2.54 1sq5A1 ASN 1202 HD21 -0.88 0.01 -0.15 -0.04 7.03 5.96 1sq5A1 ASN 1202 HD22 -0.59 0.05 -0.11 -0.04 7.74 7.05 1sq5A1 VAL 1203 H -0.03 0.33 -0.25 -0.55 8.24 7.75 1sq5A1 VAL 1203 HA -0.05 0.08 0.25 -0.75 4.13 3.66 1sq5A1 VAL 1203 HB 0.01 0.06 -0.02 -0.04 2.12 2.12 1sq5A1 VAL 1203 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.77 1sq5A1 VAL 1203 HG23 0.02 0.04 -0.24 -0.04 0.95 0.73 1sq5A1 LEU 1204 H 0.02 0.03 -0.49 -0.55 8.37 7.38 1sq5A1 LEU 1204 HA 0.02 0.20 0.79 -0.75 4.35 4.60 1sq5A1 LEU 1204 HB2 0.07 -0.04 -0.07 -0.04 1.64 1.55 1sq5A1 LEU 1204 HB3 0.02 0.09 0.03 -0.04 1.64 1.74 1sq5A1 LEU 1204 HG 0.07 -0.14 -0.30 -0.04 1.64 1.23 1sq5A1 LEU 1204 HD13 0.15 0.03 -0.22 -0.04 0.93 0.85 1sq5A1 LEU 1204 HD23 0.02 0.03 -0.20 -0.04 0.89 0.69 1sq5A1 GLN 1205 H -0.01 0.22 -0.20 -0.55 8.47 7.94 1sq5A1 GLN 1205 HA -0.04 0.10 0.47 -0.75 4.36 4.13 1sq5A1 GLN 1205 HB2 0.06 0.12 0.11 -0.04 2.15 2.40 1sq5A1 GLN 1205 HB3 0.14 -0.04 0.12 -0.04 2.02 2.20 1sq5A1 GLN 1205 HG2 -0.02 0.13 0.09 -0.04 2.40 2.56 1sq5A1 GLN 1205 HG3 -0.00 -0.12 0.07 -0.04 2.39 2.30 1sq5A1 GLN 1205 HE21 -0.06 -0.04 -0.10 -0.04 6.97 6.73 1sq5A1 GLN 1205 HE22 -0.04 0.20 -0.20 -0.04 7.69 7.61 1sq5A1 SER 1206 H -0.09 0.12 0.15 -0.55 8.46 8.09 1sq5A1 SER 1206 HA -0.24 0.14 0.63 -0.75 4.49 4.27 1sq5A1 SER 1206 HB2 -2.41 -0.12 0.15 -0.04 3.95 1.53 1sq5A1 SER 1206 HB3 -0.84 0.20 -0.18 -0.04 3.93 3.06 1sq5A1 GLY 1207 H -1.05 0.23 0.09 -0.55 8.43 7.16 1sq5A1 GLY 1207 HA2 -0.68 -0.00 0.42 -0.51 4.01 3.23 1sq5A1 GLY 1207 HA3 -0.33 0.25 0.38 -0.51 4.01 3.80 1sq5A1 MET 1208 H -0.26 0.09 -0.20 -0.55 8.47 7.55 1sq5A1 MET 1208 HA -0.07 0.11 0.35 -0.75 4.52 4.16 1sq5A1 MET 1208 HB2 -0.07 0.05 0.07 -0.04 2.15 2.16 1sq5A1 MET 1208 HB3 -0.10 0.00 0.07 -0.04 2.03 1.96 1sq5A1 MET 1208 HG2 -0.18 -0.16 -0.07 -0.04 2.63 2.18 1sq5A1 MET 1208 HG3 -0.10 0.07 -0.27 -0.04 2.56 2.23 1sq5A1 MET 1208 HE3 -0.05 0.01 -0.03 -0.04 2.10 1.99 1sq5A1 ASP 1209 H -0.03 0.31 -0.47 -0.55 8.40 7.67 1sq5A1 ASP 1209 HA -0.10 0.15 0.64 -0.75 4.63 4.57 1sq5A1 ASP 1209 HB2 0.16 0.13 0.09 -0.04 2.71 3.05 1sq5A1 ASP 1209 HB3 -0.23 -0.04 0.16 -0.04 2.70 2.55 1sq5A1 TYR 1210 H 0.11 0.50 -0.40 -0.55 8.29 7.95 1sq5A1 TYR 1210 HA 0.01 0.12 0.80 -0.75 4.56 4.74 1sq5A1 TYR 1210 HB2 -0.07 -0.01 0.05 -0.04 3.06 3.00 1sq5A1 TYR 1210 HB3 -0.32 0.02 0.01 -0.04 2.98 2.64 1sq5A1 TYR 1210 HD2 0.04 0.10 -0.13 -0.04 7.15 7.11 1sq5A1 TYR 1210 HE2 0.07 0.12 -0.01 -0.04 6.85 6.99 1sq5A1 PRO 1211 HA 0.01 0.09 0.38 -0.51 4.44 4.41 1sq5A1 PRO 1211 HB2 0.05 0.02 -0.00 -0.04 2.28 2.30 1sq5A1 PRO 1211 HB3 0.02 0.06 0.09 -0.04 2.02 2.14 1sq5A1 PRO 1211 HG2 0.16 -0.03 -0.01 -0.04 2.03 2.10 1sq5A1 PRO 1211 HG3 0.05 0.06 0.01 -0.04 2.03 2.11 1sq5A1 PRO 1211 HD2 0.13 0.15 -0.17 -0.04 3.68 3.75 1sq5A1 PRO 1211 HD3 0.01 0.32 -0.25 -0.04 3.65 3.69 1sq5A1 HIS 1212 H 0.18 0.06 -0.40 -0.55 8.41 7.71 1sq5A1 HIS 1212 HA 0.05 0.10 0.46 -0.75 4.63 4.48 1sq5A1 HIS 1212 HB2 0.06 0.02 0.04 -0.04 3.26 3.34 1sq5A1 HIS 1212 HB3 0.03 -0.02 0.04 -0.04 3.20 3.22 1sq5A1 HIS 1212 HD2 0.12 0.02 -0.12 -0.04 6.97 6.95 1sq5A1 HIS 1212 HE1 -0.15 0.06 -0.01 -0.04 7.75 7.60 1sq5A1 ASP 1213 H -0.33 0.32 -0.51 -0.55 8.40 7.33 1sq5A1 ASP 1213 HA 0.07 0.11 0.51 -0.75 4.63 4.56 1sq5A1 ASP 1213 HB2 0.11 0.07 -0.25 -0.04 2.71 2.60 1sq5A1 ASP 1213 HB3 -0.07 -0.08 0.06 -0.04 2.70 2.56 1sq5A1 PRO 1214 HA -0.05 0.02 0.55 -0.51 4.44 4.46 1sq5A1 PRO 1214 HB2 -0.20 -0.03 -0.09 -0.04 2.28 1.92 1sq5A1 PRO 1214 HB3 -0.06 0.06 0.03 -0.04 2.02 2.01 1sq5A1 PRO 1214 HG2 0.08 -0.03 0.04 -0.04 2.03 2.08 1sq5A1 PRO 1214 HG3 0.05 0.03 0.02 -0.04 2.03 2.09 1sq5A1 PRO 1214 HD2 0.06 0.07 0.03 -0.04 3.68 3.80 1sq5A1 PRO 1214 HD3 0.01 0.29 -0.10 -0.04 3.65 3.82 1sq5A1 HIS 1215 H -0.32 0.14 0.23 -0.55 8.41 7.91 1sq5A1 HIS 1215 HA 0.07 0.19 0.82 -0.75 4.63 4.96 1sq5A1 HIS 1215 HB2 0.07 0.01 0.07 -0.04 3.26 3.37 1sq5A1 HIS 1215 HB3 -0.06 0.05 -0.03 -0.04 3.20 3.12 1sq5A1 HIS 1215 HD2 0.22 0.27 -0.26 -0.04 6.97 7.16 1sq5A1 HIS 1215 HE1 -0.68 0.08 -0.27 -0.04 7.75 6.83 1sq5A1 HIS 1216 H 0.18 0.17 0.11 -0.55 8.41 8.32 1sq5A1 HIS 1216 HA 0.08 0.18 0.91 -0.75 4.63 5.04 1sq5A1 HIS 1216 HB2 0.01 0.03 0.02 -0.04 3.26 3.29 1sq5A1 HIS 1216 HB3 -0.03 0.03 0.11 -0.04 3.20 3.26 1sq5A1 HIS 1216 HD2 0.07 0.03 -0.07 -0.04 6.97 6.95 1sq5A1 HIS 1216 HE1 0.03 0.00 -0.10 -0.04 7.75 7.64 1sq5A1 VAL 1217 H 0.13 0.16 -0.01 -0.55 8.24 7.97 1sq5A1 VAL 1217 HA -0.46 0.18 0.79 -0.75 4.13 3.89 1sq5A1 VAL 1217 HB 0.16 -0.03 0.04 -0.04 2.12 2.25 1sq5A1 VAL 1217 HG13 -0.13 0.05 -0.06 -0.04 0.97 0.79 1sq5A1 VAL 1217 HG23 0.01 0.00 -0.14 -0.04 0.95 0.78 1sq5A1 PHE 1218 H -0.63 0.17 0.05 -0.55 8.34 7.38 1sq5A1 PHE 1218 HA 0.20 0.19 0.73 -0.75 4.62 4.98 1sq5A1 PHE 1218 HB2 -0.01 -0.03 -0.00 -0.04 3.15 3.07 1sq5A1 PHE 1218 HB3 0.06 0.14 0.15 -0.04 3.06 3.37 1sq5A1 PHE 1218 HD2 -0.03 0.08 -0.25 -0.04 7.28 7.04 1sq5A1 PHE 1218 HE2 -0.13 0.15 -0.03 -0.04 7.38 7.33 1sq5A1 PHE 1218 HZ -0.06 0.06 -0.00 -0.04 7.32 7.28 1sq5A1 VAL 1219 H 0.19 0.21 0.10 -0.55 8.24 8.19 1sq5A1 VAL 1219 HA 0.19 0.10 0.34 -0.75 4.13 4.00 1sq5A1 VAL 1219 HB 0.04 0.13 0.09 -0.04 2.12 2.33 1sq5A1 VAL 1219 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 1sq5A1 VAL 1219 HG23 -0.08 -0.01 -0.08 -0.04 0.95 0.73 1sq5A1 SER 1220 H 0.12 0.13 -0.17 -0.55 8.46 7.99 1sq5A1 SER 1220 HA 0.03 0.07 0.31 -0.75 4.49 4.15 1sq5A1 SER 1220 HB2 0.02 0.08 0.04 -0.04 3.95 4.05 1sq5A1 SER 1220 HB3 0.05 0.07 0.09 -0.04 3.93 4.09 1sq5A1 ASP 1221 H -0.04 0.18 -0.63 -0.55 8.40 7.37 1sq5A1 ASP 1221 HA -0.22 0.10 0.44 -0.75 4.63 4.20 1sq5A1 ASP 1221 HB2 -0.58 0.22 0.04 -0.04 2.71 2.35 1sq5A1 ASP 1221 HB3 -0.63 0.03 0.09 -0.04 2.70 2.14 1sq5A1 PHE 1222 H -0.01 0.49 -0.46 -0.55 8.34 7.80 1sq5A1 PHE 1222 HA -0.04 0.21 0.79 -0.75 4.62 4.82 1sq5A1 PHE 1222 HB2 -0.03 -0.02 -0.05 -0.04 3.15 3.00 1sq5A1 PHE 1222 HB3 -0.05 0.07 0.00 -0.04 3.06 3.04 1sq5A1 PHE 1222 HD2 -0.03 0.05 -0.10 -0.04 7.28 7.16 1sq5A1 PHE 1222 HE2 -0.03 -0.03 -0.16 -0.04 7.38 7.12 1sq5A1 PHE 1222 HZ -0.03 -0.07 -0.10 -0.04 7.32 7.08 1sq5A1 VAL 1223 H -0.01 0.41 -0.22 -0.55 8.24 7.87 1sq5A1 VAL 1223 HA -0.02 0.12 0.90 -0.75 4.13 4.38 1sq5A1 VAL 1223 HB 0.00 0.02 0.05 -0.04 2.12 2.15 1sq5A1 VAL 1223 HG13 -0.00 -0.05 -0.26 -0.04 0.97 0.62 1sq5A1 VAL 1223 HG23 0.04 0.03 -0.25 -0.04 0.95 0.74 1sq5A1 ASP 1224 H -0.19 0.35 0.33 -0.55 8.40 8.34 1sq5A1 ASP 1224 HA -0.10 0.15 0.67 -0.75 4.63 4.59 1sq5A1 ASP 1224 HB2 -1.12 0.01 0.20 -0.04 2.71 1.76 1sq5A1 ASP 1224 HB3 -0.48 -0.01 0.05 -0.04 2.70 2.22 1sq5A1 PHE 1225 H 0.00 0.44 0.30 -0.55 8.34 8.53 1sq5A1 PHE 1225 HA -0.03 0.19 0.90 -0.75 4.62 4.92 1sq5A1 PHE 1225 HB2 0.11 0.04 -0.14 -0.04 3.15 3.12 1sq5A1 PHE 1225 HB3 0.06 -0.07 0.06 -0.04 3.06 3.07 1sq5A1 PHE 1225 HD2 -0.18 0.01 -0.16 -0.04 7.28 6.91 1sq5A1 PHE 1225 HE2 -0.60 -0.00 -0.09 -0.04 7.38 6.65 1sq5A1 PHE 1225 HZ -0.13 0.00 -0.11 -0.04 7.32 7.04 1sq5A1 SER 1226 H -0.49 0.18 0.25 -0.55 8.46 7.85 1sq5A1 SER 1226 HA 0.05 0.27 1.20 -0.75 4.49 5.25 1sq5A1 SER 1226 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.86 1sq5A1 SER 1226 HB3 -0.03 0.09 -0.11 -0.04 3.93 3.84 1sq5A1 ILE 1227 H 0.09 0.68 0.37 -0.55 8.25 8.84 1sq5A1 ILE 1227 HA 0.09 0.34 1.12 -0.75 4.18 4.97 1sq5A1 ILE 1227 HB 0.12 -0.01 0.17 -0.04 1.89 2.14 1sq5A1 ILE 1227 HG12 0.30 0.03 -0.10 -0.04 1.49 1.68 1sq5A1 ILE 1227 HG13 0.39 -0.05 -0.35 -0.04 1.21 1.16 1sq5A1 ILE 1227 HG23 0.09 -0.02 -0.25 -0.04 0.93 0.70 1sq5A1 ILE 1227 HD13 0.17 0.00 -0.12 -0.04 0.88 0.88 1sq5A1 TYR 1228 H 0.16 0.76 0.39 -0.55 8.29 9.05 1sq5A1 TYR 1228 HA 0.03 0.10 0.93 -0.75 4.56 4.87 1sq5A1 TYR 1228 HB2 0.01 0.03 -0.06 -0.04 3.06 3.00 1sq5A1 TYR 1228 HB3 -0.01 0.01 0.14 -0.04 2.98 3.09 1sq5A1 TYR 1228 HD2 0.01 -0.04 -0.34 -0.04 7.15 6.74 1sq5A1 TYR 1228 HE2 0.02 0.00 -0.14 -0.04 6.85 6.69 1sq5A1 VAL 1229 H -0.23 0.69 0.25 -0.55 8.24 8.40 1sq5A1 VAL 1229 HA 0.04 0.15 0.77 -0.75 4.13 4.33 1sq5A1 VAL 1229 HB -0.04 -0.13 0.02 -0.04 2.12 1.93 1sq5A1 VAL 1229 HG13 0.08 0.01 -0.16 -0.04 0.97 0.86 1sq5A1 VAL 1229 HG23 0.02 0.02 -0.10 -0.04 0.95 0.85 1sq5A1 ASP 1230 H 0.10 0.99 0.43 -0.55 8.40 9.37 1sq5A1 ASP 1230 HA 0.18 0.07 0.94 -0.75 4.63 5.07 1sq5A1 ASP 1230 HB2 0.34 0.05 -0.19 -0.04 2.71 2.86 1sq5A1 ASP 1230 HB3 0.12 -0.04 -0.06 -0.04 2.70 2.68 1sq5A1 ALA 1231 H 0.13 0.27 0.21 -0.55 8.40 8.46 1sq5A1 ALA 1231 HA 0.05 0.22 0.56 -0.75 4.34 4.42 1sq5A1 ALA 1231 HB3 0.07 0.01 -0.06 -0.04 1.41 1.40 1sq5A1 PRO 1232 HA -0.02 0.12 0.52 -0.51 4.44 4.55 1sq5A1 PRO 1232 HB2 -0.17 -0.19 0.05 -0.04 2.28 1.94 1sq5A1 PRO 1232 HB3 -0.07 0.08 0.14 -0.04 2.02 2.13 1sq5A1 PRO 1232 HG2 -0.07 0.05 0.11 -0.04 2.03 2.07 1sq5A1 PRO 1232 HG3 -0.03 0.11 0.09 -0.04 2.03 2.15 1sq5A1 PRO 1232 HD2 -0.17 0.03 0.19 -0.04 3.68 3.68 1sq5A1 PRO 1232 HD3 -0.02 0.37 0.27 -0.04 3.65 4.24 1sq5A1 GLU 1233 H -0.02 0.22 0.21 -0.55 8.60 8.46 1sq5A1 GLU 1233 HA -0.01 0.11 0.41 -0.75 4.29 4.05 1sq5A1 GLU 1233 HB2 0.09 0.08 0.18 -0.04 2.09 2.40 1sq5A1 GLU 1233 HB3 -0.14 -0.01 0.13 -0.04 1.99 1.94 1sq5A1 GLU 1233 HG2 -0.39 -0.01 0.07 -0.04 2.34 1.97 1sq5A1 GLU 1233 HG3 -0.99 0.08 0.03 -0.04 2.34 1.41 1sq5A1 ASP 1234 H -0.19 0.11 -0.13 -0.55 8.40 7.64 1sq5A1 ASP 1234 HA -0.29 0.11 0.40 -0.75 4.63 4.09 1sq5A1 ASP 1234 HB2 -0.19 0.06 0.04 -0.04 2.71 2.57 1sq5A1 ASP 1234 HB3 -0.17 0.04 0.09 -0.04 2.70 2.62 1sq5A1 LEU 1235 H -0.43 0.16 -0.32 -0.55 8.37 7.23 1sq5A1 LEU 1235 HA -0.74 0.07 0.54 -0.75 4.35 3.48 1sq5A1 LEU 1235 HB2 -0.82 0.14 0.03 -0.04 1.64 0.95 1sq5A1 LEU 1235 HB3 -1.86 0.03 -0.08 -0.04 1.64 -0.31 1sq5A1 LEU 1235 HG -0.30 -0.07 -0.04 -0.04 1.64 1.19 1sq5A1 LEU 1235 HD13 -0.10 0.04 -0.17 -0.04 0.93 0.66 1sq5A1 LEU 1235 HD23 -0.19 -0.01 -0.02 -0.04 0.89 0.63 1sq5A1 LEU 1236 H -0.63 0.48 -0.14 -0.55 8.37 7.54 1sq5A1 LEU 1236 HA -0.53 0.09 0.30 -0.75 4.35 3.46 1sq5A1 LEU 1236 HB2 -0.29 0.05 0.10 -0.04 1.64 1.47 1sq5A1 LEU 1236 HB3 -0.38 0.02 -0.07 -0.04 1.64 1.16 1sq5A1 LEU 1236 HG -0.20 0.15 -0.22 -0.04 1.64 1.33 1sq5A1 LEU 1236 HD13 0.27 -0.03 -0.07 -0.04 0.93 1.05 1sq5A1 LEU 1236 HD23 0.14 0.01 -0.20 -0.04 0.89 0.80 1sq5A1 GLN 1237 H -0.75 0.53 -0.22 -0.55 8.47 7.49 1sq5A1 GLN 1237 HA -1.68 0.01 0.37 -0.75 4.36 2.30 1sq5A1 GLN 1237 HB2 -0.69 0.07 0.10 -0.04 2.15 1.59 1sq5A1 GLN 1237 HB3 -0.47 0.09 0.11 -0.04 2.02 1.71 1sq5A1 GLN 1237 HG2 -0.29 -0.03 -0.14 -0.04 2.40 1.90 1sq5A1 GLN 1237 HG3 -0.45 -0.03 0.04 -0.04 2.39 1.92 1sq5A1 GLN 1237 HE21 -0.09 0.01 -0.01 -0.04 6.97 6.83 1sq5A1 GLN 1237 HE22 -0.12 -0.02 -0.04 -0.04 7.69 7.47 1sq5A1 THR 1238 H -0.49 0.36 -0.22 -0.55 8.28 7.38 1sq5A1 THR 1238 HA -0.15 0.01 0.40 -0.75 4.39 3.90 1sq5A1 THR 1238 HB -0.38 0.10 0.18 -0.04 4.32 4.18 1sq5A1 THR 1238 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 1sq5A1 TRP 1239 H -0.38 0.63 -0.12 -0.55 7.97 7.56 1sq5A1 TRP 1239 HA -0.05 -0.02 0.40 -0.75 4.62 4.19 1sq5A1 TRP 1239 HB2 -0.09 0.14 0.12 -0.04 3.23 3.35 1sq5A1 TRP 1239 HB3 0.05 -0.04 0.03 -0.04 3.23 3.23 1sq5A1 TRP 1239 HD1 -0.10 -0.08 -0.10 -0.04 7.22 6.89 1sq5A1 TRP 1239 HE1 -0.29 -0.16 0.02 -0.04 10.20 9.73 1sq5A1 TRP 1239 HE3 -0.00 0.20 -0.00 -0.04 7.59 7.75 1sq5A1 TRP 1239 HZ2 -0.36 -0.04 -0.07 -0.04 7.44 6.93 1sq5A1 TRP 1239 HZ3 -0.02 0.03 -0.06 -0.04 7.13 7.04 1sq5A1 TRP 1239 HH2 -0.15 0.03 -0.15 -0.04 7.19 6.88 1sq5A1 TYR 1240 H -0.07 0.64 -0.19 -0.55 8.29 8.12 1sq5A1 TYR 1240 HA 0.09 -0.04 0.39 -0.75 4.56 4.25 1sq5A1 TYR 1240 HB2 -0.29 0.06 0.06 -0.04 3.06 2.85 1sq5A1 TYR 1240 HB3 -0.39 0.11 0.17 -0.04 2.98 2.82 1sq5A1 TYR 1240 HD2 0.22 -0.01 -0.14 -0.04 7.15 7.18 1sq5A1 TYR 1240 HE2 0.23 0.04 -0.01 -0.04 6.85 7.07 1sq5A1 ILE 1241 H 0.00 0.68 -0.03 -0.55 8.25 8.35 1sq5A1 ILE 1241 HA -0.02 -0.01 0.42 -0.75 4.18 3.82 1sq5A1 ILE 1241 HB -0.02 0.10 0.18 -0.04 1.89 2.10 1sq5A1 ILE 1241 HG12 0.05 -0.07 -0.05 -0.04 1.49 1.37 1sq5A1 ILE 1241 HG13 0.04 0.16 0.08 -0.04 1.21 1.45 1sq5A1 ILE 1241 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.80 1sq5A1 ILE 1241 HD13 -0.04 -0.02 -0.04 -0.04 0.88 0.73 1sq5A1 ASN 1242 H 0.01 0.72 -0.04 -0.55 8.53 8.67 1sq5A1 ASN 1242 HA -0.01 -0.01 0.40 -0.75 4.76 4.38 1sq5A1 ASN 1242 HB2 0.04 0.09 0.11 -0.04 2.88 3.09 1sq5A1 ASN 1242 HB3 -0.02 -0.04 0.04 -0.04 2.79 2.73 1sq5A1 ASN 1242 HD21 0.05 -0.07 -0.02 -0.04 7.03 6.96 1sq5A1 ASN 1242 HD22 0.13 -0.02 -0.08 -0.04 7.74 7.72 1sq5A1 ARG 1243 H -0.08 0.51 -0.33 -0.55 8.46 8.01 1sq5A1 ARG 1243 HA -0.33 0.02 0.48 -0.75 4.34 3.75 1sq5A1 ARG 1243 HB2 -0.14 0.07 0.13 -0.04 1.90 1.92 1sq5A1 ARG 1243 HB3 -0.18 0.12 0.15 -0.04 1.80 1.85 1sq5A1 ARG 1243 HG2 -0.78 -0.02 -0.10 -0.04 1.67 0.73 1sq5A1 ARG 1243 HG3 -0.54 -0.02 0.05 -0.04 1.67 1.12 1sq5A1 ARG 1243 HD2 -0.08 -0.04 -0.02 -0.04 3.22 3.04 1sq5A1 ARG 1243 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.08 1sq5A1 PHE 1244 H -0.08 0.53 -0.12 -0.55 8.34 8.12 1sq5A1 PHE 1244 HA 0.01 -0.02 0.42 -0.75 4.62 4.27 1sq5A1 PHE 1244 HB2 -0.31 0.01 0.14 -0.04 3.15 2.95 1sq5A1 PHE 1244 HB3 -0.13 0.21 0.28 -0.04 3.06 3.39 1sq5A1 PHE 1244 HD2 0.09 0.01 -0.10 -0.04 7.28 7.24 1sq5A1 PHE 1244 HE2 -0.44 -0.01 -0.07 -0.04 7.38 6.82 1sq5A1 PHE 1244 HZ -1.03 0.00 -0.01 -0.04 7.32 6.24 1sq5A1 LEU 1245 H 0.09 0.66 -0.04 -0.55 8.37 8.53 1sq5A1 LEU 1245 HA -0.02 -0.00 0.37 -0.75 4.35 3.95 1sq5A1 LEU 1245 HB2 -0.02 0.12 0.13 -0.04 1.64 1.83 1sq5A1 LEU 1245 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.58 1sq5A1 LEU 1245 HG 0.16 0.22 0.03 -0.04 1.64 2.00 1sq5A1 LEU 1245 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 1sq5A1 LEU 1245 HD23 0.21 -0.02 -0.04 -0.04 0.89 1.00 1sq5A1 LYS 1246 H -0.23 0.44 -0.31 -0.55 8.42 7.76 1sq5A1 LYS 1246 HA -0.21 0.00 0.40 -0.75 4.32 3.76 1sq5A1 PHE 1247 H -0.46 0.51 -0.14 -0.55 8.34 7.69 1sq5A1 PHE 1247 HA -0.43 0.01 0.41 -0.75 4.62 3.85 1sq5A1 PHE 1247 HB2 -1.13 0.16 0.20 -0.04 3.15 2.34 1sq5A1 PHE 1247 HB3 -2.13 -0.07 -0.03 -0.04 3.06 0.79 1sq5A1 PHE 1247 HD2 -0.35 -0.00 -0.03 -0.04 7.28 6.85 1sq5A1 PHE 1247 HE2 -0.11 -0.04 -0.04 -0.04 7.38 7.16 1sq5A1 PHE 1247 HZ -0.15 -0.06 -0.02 -0.04 7.32 7.05 1sq5A1 ARG 1248 H -0.37 0.58 -0.15 -0.55 8.46 7.97 1sq5A1 ARG 1248 HA 0.03 0.03 0.34 -0.75 4.34 3.99 1sq5A1 ARG 1248 HB2 -0.31 -0.03 0.04 -0.04 1.90 1.56 1sq5A1 ARG 1248 HB3 -0.17 0.08 0.16 -0.04 1.80 1.83 1sq5A1 ARG 1248 HG2 0.15 -0.01 -0.30 -0.04 1.67 1.47 1sq5A1 ARG 1248 HG3 0.19 -0.03 -0.27 -0.04 1.67 1.52 1sq5A1 ARG 1248 HD2 0.22 -0.05 -0.10 -0.04 3.22 3.24 1sq5A1 ARG 1248 HD3 0.15 -0.08 -0.06 -0.04 3.22 3.19 1sq5A1 GLU 1249 H -0.34 0.68 -0.01 -0.55 8.60 8.38 1sq5A1 GLU 1249 HA -1.92 -0.01 0.39 -0.75 4.29 1.99 1sq5A1 GLU 1249 HB2 -0.29 0.12 0.19 -0.04 2.09 2.07 1sq5A1 GLU 1249 HB3 -0.34 -0.03 -0.01 -0.04 1.99 1.57 1sq5A1 GLU 1249 HG2 -0.17 -0.04 0.05 -0.04 2.34 2.14 1sq5A1 GLU 1249 HG3 -0.26 -0.03 0.07 -0.04 2.34 2.08 1sq5A1 GLY 1250 H -0.26 0.51 -0.38 -0.55 8.43 7.75 1sq5A1 GLY 1250 HA2 -0.13 -0.00 0.39 -0.51 4.01 3.75 1sq5A1 GLY 1250 HA3 -0.10 0.02 0.33 -0.51 4.01 3.75 1sq5A1 ALA 1251 H -0.20 0.64 -0.61 -0.55 8.40 7.68 1sq5A1 ALA 1251 HA 0.08 0.12 0.93 -0.75 4.34 4.71 1sq5A1 ALA 1251 HB3 0.14 0.03 -0.11 -0.04 1.41 1.43 1sq5A1 PHE 1252 H -0.04 0.43 -0.05 -0.55 8.34 8.13 1sq5A1 PHE 1252 HA -0.09 0.06 0.40 -0.75 4.62 4.24 1sq5A1 PHE 1252 HB2 0.00 0.06 0.15 -0.04 3.15 3.32 1sq5A1 PHE 1252 HB3 -0.01 -0.04 0.03 -0.04 3.06 3.00 1sq5A1 PHE 1252 HD2 -0.04 -0.03 0.02 -0.04 7.28 7.19 1sq5A1 PHE 1252 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.25 1sq5A1 PHE 1252 HZ -0.00 -0.06 -0.03 -0.04 7.32 7.19 1sq5A1 THR 1253 H 0.17 0.11 -0.35 -0.55 8.28 7.66 1sq5A1 THR 1253 HA 0.16 0.25 0.94 -0.75 4.39 4.99 1sq5A1 THR 1253 HB 0.07 -0.01 0.18 -0.04 4.32 4.53 1sq5A1 THR 1253 HG23 0.10 -0.00 -0.12 -0.04 1.22 1.16 1sq5A1 ASP 1254 H 0.28 0.52 -0.37 -0.55 8.40 8.28 1sq5A1 ASP 1254 HA 0.05 0.22 0.93 -0.75 4.63 5.08 1sq5A1 ASP 1254 HB2 0.07 0.07 -0.07 -0.04 2.71 2.73 1sq5A1 ASP 1254 HB3 0.11 0.02 0.26 -0.04 2.70 3.04 1sq5A1 PRO 1255 HA -0.86 0.13 0.44 -0.51 4.44 3.63 1sq5A1 PRO 1255 HB2 -0.24 0.03 0.06 -0.04 2.28 2.08 1sq5A1 PRO 1255 HB3 -0.50 0.05 0.08 -0.04 2.02 1.61 1sq5A1 PRO 1255 HG2 -0.09 0.01 -0.02 -0.04 2.03 1.89 1sq5A1 PRO 1255 HG3 -0.09 0.05 0.01 -0.04 2.03 1.96 1sq5A1 PRO 1255 HD2 -0.01 0.18 0.08 -0.04 3.68 3.88 1sq5A1 PRO 1255 HD3 -0.03 0.15 -0.14 -0.04 3.65 3.59 1sq5A1 ASP 1256 H -0.03 0.01 -0.64 -0.55 8.40 7.19 1sq5A1 ASP 1256 HA -0.03 0.17 0.70 -0.75 4.63 4.73 1sq5A1 ASP 1256 HB2 0.00 -0.02 -0.03 -0.04 2.71 2.63 1sq5A1 ASP 1256 HB3 0.00 -0.01 0.07 -0.04 2.70 2.72 1sq5A1 SER 1257 H 0.05 0.51 -0.06 -0.55 8.46 8.42 1sq5A1 SER 1257 HA 0.10 0.14 0.67 -0.75 4.49 4.65 1sq5A1 SER 1257 HB2 0.09 -0.01 0.19 -0.04 3.95 4.18 1sq5A1 SER 1257 HB3 0.16 0.06 0.20 -0.04 3.93 4.31 1sq5A1 TYR 1258 H 0.24 0.68 0.36 -0.55 8.29 9.01 1sq5A1 TYR 1258 HA -0.03 0.10 0.41 -0.75 4.56 4.29 1sq5A1 TYR 1258 HB2 0.03 0.06 -0.07 -0.04 3.06 3.04 1sq5A1 TYR 1258 HB3 0.07 0.03 0.02 -0.04 2.98 3.06 1sq5A1 TYR 1258 HD2 -0.30 0.02 -0.09 -0.04 7.15 6.74 1sq5A1 TYR 1258 HE2 -0.42 -0.02 -0.03 -0.04 6.85 6.33 1sq5A1 PHE 1259 H 0.41 0.15 -0.14 -0.55 8.34 8.21 1sq5A1 PHE 1259 HA 0.03 0.07 0.40 -0.75 4.62 4.36 1sq5A1 PHE 1259 HB2 0.03 0.06 -0.04 -0.04 3.15 3.16 1sq5A1 PHE 1259 HB3 0.01 0.02 -0.11 -0.04 3.06 2.94 1sq5A1 PHE 1259 HD2 -0.14 0.00 -0.02 -0.04 7.28 7.09 1sq5A1 PHE 1259 HE2 -0.31 0.01 0.01 -0.04 7.38 7.06 1sq5A1 PHE 1259 HZ 0.29 -0.04 -0.01 -0.04 7.32 7.52 1sq5A1 HIS 1260 H 0.16 0.48 -0.64 -0.55 8.41 7.87 1sq5A1 HIS 1260 HA 0.11 0.09 0.36 -0.75 4.63 4.44 1sq5A1 HIS 1260 HB2 0.05 0.16 0.13 -0.04 3.26 3.57 1sq5A1 HIS 1260 HB3 -0.01 0.13 0.04 -0.04 3.20 3.31 1sq5A1 HIS 1260 HD2 0.07 -0.02 -0.33 -0.04 6.97 6.65 1sq5A1 HIS 1260 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.64 1sq5A1 ASN 1261 H -0.18 0.42 -0.35 -0.55 8.53 7.88 1sq5A1 ASN 1261 HA -0.10 0.06 0.39 -0.75 4.76 4.35 1sq5A1 ASN 1261 HB2 -0.79 0.09 0.08 -0.04 2.88 2.22 1sq5A1 ASN 1261 HB3 -0.49 -0.06 0.03 -0.04 2.79 2.23 1sq5A1 ASN 1261 HD21 -0.22 -0.05 0.06 -0.04 7.03 6.78 1sq5A1 ASN 1261 HD22 -0.70 0.28 0.18 -0.04 7.74 7.46 1sq5A1 TYR 1262 H -0.08 0.47 -0.41 -0.55 8.29 7.72 1sq5A1 TYR 1262 HA 0.04 0.10 0.70 -0.75 4.56 4.64 1sq5A1 TYR 1262 HB2 0.03 0.16 0.06 -0.04 3.06 3.27 1sq5A1 TYR 1262 HB3 0.19 -0.07 0.08 -0.04 2.98 3.14 1sq5A1 TYR 1262 HD2 -0.11 -0.00 0.01 -0.04 7.15 7.00 1sq5A1 TYR 1262 HE2 -0.29 -0.01 -0.07 -0.04 6.85 6.44 1sq5A1 ALA 1263 H 0.01 0.38 -0.31 -0.55 8.40 7.93 1sq5A1 ALA 1263 HA 0.22 0.05 0.44 -0.75 4.34 4.29 1sq5A1 ALA 1263 HB3 -0.09 0.04 0.05 -0.04 1.41 1.38 1sq5A1 LYS 1264 H -0.03 0.19 -0.41 -0.55 8.42 7.61 1sq5A1 LYS 1264 HA -0.05 0.06 0.40 -0.75 4.32 3.98 1sq5A1 LEU 1265 H 0.07 0.22 -0.57 -0.55 8.37 7.54 1sq5A1 LEU 1265 HA 0.05 0.04 0.62 -0.75 4.35 4.31 1sq5A1 LEU 1265 HB2 0.18 0.18 0.02 -0.04 1.64 1.98 1sq5A1 LEU 1265 HB3 0.11 -0.15 -0.01 -0.04 1.64 1.55 1sq5A1 LEU 1265 HG 0.11 0.08 -0.00 -0.04 1.64 1.78 1sq5A1 LEU 1265 HD13 0.25 -0.01 -0.07 -0.04 0.93 1.06 1sq5A1 LEU 1265 HD23 0.05 -0.00 -0.08 -0.04 0.89 0.82 1sq5A1 THR 1266 H 0.05 0.03 0.15 -0.55 8.28 7.96 1sq5A1 THR 1266 HA 0.03 0.23 0.51 -0.75 4.39 4.40 1sq5A1 THR 1266 HB 0.03 -0.04 0.16 -0.04 4.32 4.43 1sq5A1 THR 1266 HG23 0.01 0.05 0.08 -0.04 1.22 1.33 1sq5A1 LYS 1267 H 0.06 0.20 0.18 -0.55 8.42 8.30 1sq5A1 LYS 1267 HA 0.13 0.17 0.37 -0.75 4.32 4.23 1sq5A1 LYS 1267 HB2 0.08 0.09 0.17 -0.04 1.87 2.16 1sq5A1 LYS 1267 HB3 0.06 -0.05 0.10 -0.04 1.79 1.86 1sq5A1 LYS 1267 HG2 0.08 -0.05 -0.06 -0.04 1.46 1.39 1sq5A1 LYS 1267 HG3 0.11 0.06 0.06 -0.04 1.46 1.64 1sq5A1 LYS 1267 HD2 0.07 0.04 0.03 -0.04 1.69 1.78 1sq5A1 LYS 1267 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 1sq5A1 LYS 1267 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1sq5A1 LYS 1267 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 1sq5A1 GLU 1268 H 0.05 0.10 -0.14 -0.55 8.60 8.06 1sq5A1 GLU 1268 HA 0.04 0.09 0.39 -0.75 4.29 4.06 1sq5A1 GLU 1269 H 0.06 0.10 -0.22 -0.55 8.60 8.00 1sq5A1 GLU 1269 HA 0.04 0.08 0.53 -0.75 4.29 4.19 1sq5A1 GLU 1269 HB2 0.04 0.00 0.09 -0.04 2.09 2.19 1sq5A1 GLU 1269 HB3 0.06 -0.01 0.11 -0.04 1.99 2.12 1sq5A1 GLU 1269 HG2 0.08 0.05 -0.13 -0.04 2.34 2.30 1sq5A1 GLU 1269 HG3 0.05 -0.04 0.09 -0.04 2.34 2.41 1sq5A1 ALA 1270 H 0.11 0.55 -0.30 -0.55 8.40 8.21 1sq5A1 ALA 1270 HA 0.19 0.03 0.45 -0.75 4.34 4.26 1sq5A1 ALA 1270 HB3 0.30 0.07 0.04 -0.04 1.41 1.78 1sq5A1 ILE 1271 H 0.08 0.55 -0.10 -0.55 8.25 8.23 1sq5A1 ILE 1271 HA -0.00 0.02 0.45 -0.75 4.18 3.90 1sq5A1 ILE 1271 HB 0.03 0.13 0.17 -0.04 1.89 2.18 1sq5A1 ILE 1271 HG12 0.06 -0.04 0.02 -0.04 1.49 1.49 1sq5A1 ILE 1271 HG13 0.08 0.22 0.07 -0.04 1.21 1.55 1sq5A1 ILE 1271 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.76 1sq5A1 ILE 1271 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.81 1sq5A1 LYS 1272 H 0.02 0.41 -0.20 -0.55 8.42 8.09 1sq5A1 LYS 1272 HA 0.00 0.02 0.44 -0.75 4.32 4.03 1sq5A1 LYS 1272 HB2 0.02 0.10 0.14 -0.04 1.87 2.10 1sq5A1 LYS 1272 HB3 0.02 -0.02 0.03 -0.04 1.79 1.78 1sq5A1 LYS 1272 HG2 0.01 -0.04 0.03 -0.04 1.46 1.43 1sq5A1 LYS 1272 HG3 0.02 0.15 0.10 -0.04 1.46 1.68 1sq5A1 LYS 1272 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 1sq5A1 LYS 1272 HD3 0.02 -0.00 0.00 -0.04 1.68 1.66 1sq5A1 LYS 1272 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1sq5A1 LYS 1272 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 1sq5A1 THR 1273 H -0.01 0.49 -0.25 -0.55 8.28 7.97 1sq5A1 THR 1273 HA 0.01 0.03 0.46 -0.75 4.39 4.13 1sq5A1 THR 1273 HB -0.07 0.12 0.19 -0.04 4.32 4.52 1sq5A1 THR 1273 HG23 0.15 -0.02 -0.05 -0.04 1.22 1.27 1sq5A1 ALA 1274 H -0.39 0.65 -0.08 -0.55 8.40 8.03 1sq5A1 ALA 1274 HA -0.41 0.01 0.41 -0.75 4.34 3.60 1sq5A1 ALA 1274 HB3 -0.88 0.03 0.12 -0.04 1.41 0.65 1sq5A1 MET 1275 H -0.05 0.58 -0.21 -0.55 8.47 8.25 1sq5A1 MET 1275 HA 0.14 -0.03 0.43 -0.75 4.52 4.30 1sq5A1 MET 1275 HB2 0.01 0.12 0.14 -0.04 2.15 2.38 1sq5A1 MET 1275 HB3 0.03 0.13 0.14 -0.04 2.03 2.28 1sq5A1 MET 1275 HG2 0.07 -0.04 -0.04 -0.04 2.63 2.58 1sq5A1 MET 1275 HG3 0.03 -0.05 0.06 -0.04 2.56 2.56 1sq5A1 MET 1275 HE3 -0.01 -0.00 -0.05 -0.04 2.10 1.99 1sq5A1 THR 1276 H 0.03 0.53 -0.26 -0.55 8.28 8.03 1sq5A1 THR 1276 HA 0.06 -0.01 0.54 -0.75 4.39 4.23 1sq5A1 THR 1276 HB 0.04 0.16 0.19 -0.04 4.32 4.66 1sq5A1 THR 1276 HG23 0.04 -0.02 -0.02 -0.04 1.22 1.18 1sq5A1 LEU 1277 H 0.06 0.57 -0.06 -0.55 8.37 8.39 1sq5A1 LEU 1277 HA 0.07 0.04 0.40 -0.75 4.35 4.11 1sq5A1 LEU 1277 HB2 0.22 0.14 0.18 -0.04 1.64 2.13 1sq5A1 LEU 1277 HB3 0.20 -0.08 0.04 -0.04 1.64 1.76 1sq5A1 LEU 1277 HG 0.06 0.22 0.03 -0.04 1.64 1.90 1sq5A1 LEU 1277 HD13 0.19 -0.02 -0.02 -0.04 0.93 1.03 1sq5A1 LEU 1277 HD23 0.15 -0.01 0.01 -0.04 0.89 1.00 1sq5A1 TRP 1278 H 0.17 0.52 -0.27 -0.55 7.97 7.85 1sq5A1 TRP 1278 HA -0.36 -0.06 0.50 -0.75 4.62 3.94 1sq5A1 TRP 1278 HB2 -0.46 0.01 0.08 -0.04 3.23 2.83 1sq5A1 TRP 1278 HB3 -0.10 0.15 0.20 -0.04 3.23 3.44 1sq5A1 TRP 1278 HD1 -0.17 0.07 -0.08 -0.04 7.22 6.99 1sq5A1 TRP 1278 HE1 -0.53 -0.00 -0.05 -0.04 10.20 9.57 1sq5A1 TRP 1278 HE3 -0.76 0.01 -0.03 -0.04 7.59 6.77 1sq5A1 TRP 1278 HZ2 -0.07 -0.01 -0.03 -0.04 7.44 7.29 1sq5A1 TRP 1278 HZ3 0.03 0.08 -0.08 -0.04 7.13 7.12 1sq5A1 TRP 1278 HH2 0.06 0.00 -0.07 -0.04 7.19 7.14 1sq5A1 LYS 1279 H 0.11 0.60 0.02 -0.55 8.42 8.60 1sq5A1 LYS 1279 HA 0.05 -0.02 0.49 -0.75 4.32 4.08 1sq5A1 LYS 1279 HB2 0.11 0.07 0.19 -0.04 1.87 2.20 1sq5A1 LYS 1279 HB3 0.24 -0.01 0.03 -0.04 1.79 2.01 1sq5A1 LYS 1279 HG2 0.08 -0.07 0.04 -0.04 1.46 1.47 1sq5A1 LYS 1279 HG3 0.25 0.11 0.14 -0.04 1.46 1.92 1sq5A1 LYS 1279 HD2 0.09 0.04 -0.02 -0.04 1.69 1.75 1sq5A1 LYS 1279 HD3 0.09 -0.01 0.01 -0.04 1.68 1.72 1sq5A1 LYS 1279 HE2 -0.04 -0.04 0.00 -0.04 2.99 2.86 1sq5A1 LYS 1279 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 1sq5A1 GLU 1280 H 0.02 0.60 -0.00 -0.55 8.60 8.67 1sq5A1 GLU 1280 HA 0.00 0.11 0.62 -0.75 4.29 4.27 1sq5A1 GLU 1280 HB2 0.02 0.12 0.10 -0.04 2.09 2.28 1sq5A1 GLU 1280 HB3 -0.00 -0.00 0.08 -0.04 1.99 2.02 1sq5A1 GLU 1280 HG2 0.02 -0.01 0.01 -0.04 2.34 2.33 1sq5A1 GLU 1280 HG3 0.05 -0.06 0.05 -0.04 2.34 2.33 1sq5A1 ILE 1281 H -0.07 0.26 -0.23 -0.55 8.25 7.66 1sq5A1 ILE 1281 HA 0.10 0.29 1.14 -0.75 4.18 4.95 1sq5A1 ILE 1281 HB 0.04 0.12 0.26 -0.04 1.89 2.27 1sq5A1 ILE 1281 HG12 0.00 0.19 -0.03 -0.04 1.49 1.61 1sq5A1 ILE 1281 HG13 0.02 -0.11 -0.13 -0.04 1.21 0.95 1sq5A1 ILE 1281 HG23 0.18 -0.01 -0.13 -0.04 0.93 0.93 1sq5A1 ILE 1281 HD13 0.09 -0.04 0.02 -0.04 0.88 0.91 1sq5A1 ASN 1282 H -0.21 0.40 0.26 -0.55 8.53 8.43 1sq5A1 ASN 1282 HA -0.17 0.08 0.46 -0.75 4.76 4.37 1sq5A1 ASN 1282 HB2 -0.76 0.06 0.21 -0.04 2.88 2.34 1sq5A1 ASN 1282 HB3 -0.31 -0.10 0.07 -0.04 2.79 2.42 1sq5A1 ASN 1282 HD21 0.17 0.01 -0.05 -0.04 7.03 7.12 1sq5A1 ASN 1282 HD22 -0.44 -0.01 -0.05 -0.04 7.74 7.20 1sq5A1 TRP 1283 H -0.82 0.91 0.12 -0.55 7.97 7.64 1sq5A1 TRP 1283 HA -0.71 -0.03 0.52 -0.75 4.62 3.65 1sq5A1 TRP 1283 HB2 -1.46 -0.03 0.05 -0.04 3.23 1.75 1sq5A1 TRP 1283 HB3 -0.58 0.22 0.20 -0.04 3.23 3.02 1sq5A1 TRP 1283 HD1 -0.02 -0.06 0.12 -0.04 7.22 7.23 1sq5A1 TRP 1283 HE1 0.04 -0.03 0.04 -0.04 10.20 10.20 1sq5A1 TRP 1283 HE3 -0.11 0.13 0.08 -0.04 7.59 7.64 1sq5A1 TRP 1283 HZ2 0.01 -0.02 0.01 -0.04 7.44 7.40 1sq5A1 TRP 1283 HZ3 -0.01 0.02 -0.00 -0.04 7.13 7.09 1sq5A1 TRP 1283 HH2 0.00 0.01 -0.00 -0.04 7.19 7.16 1sq5A1 LEU 1284 H -0.21 0.24 -0.40 -0.55 8.37 7.45 1sq5A1 LEU 1284 HA -0.47 0.02 0.41 -0.75 4.35 3.57 1sq5A1 LEU 1284 HB2 -0.12 0.11 0.03 -0.04 1.64 1.62 1sq5A1 LEU 1284 HB3 0.10 0.16 -0.01 -0.04 1.64 1.86 1sq5A1 LEU 1284 HG 0.01 -0.07 -0.07 -0.04 1.64 1.47 1sq5A1 LEU 1284 HD13 -0.21 -0.02 0.06 -0.04 0.93 0.72 1sq5A1 LEU 1284 HD23 0.01 0.02 0.06 -0.04 0.89 0.94 1sq5A1 ASN 1285 H -0.23 0.47 -0.27 -0.55 8.53 7.96 1sq5A1 ASN 1285 HA -0.77 0.04 0.38 -0.75 4.76 3.66 1sq5A1 ASN 1285 HB2 -0.85 0.17 0.06 -0.04 2.88 2.22 1sq5A1 ASN 1285 HB3 -0.34 0.06 0.13 -0.04 2.79 2.60 1sq5A1 ASN 1285 HD21 -0.16 0.36 -0.21 -0.04 7.03 6.98 1sq5A1 ASN 1285 HD22 -0.18 -0.05 -0.10 -0.04 7.74 7.38 1sq5A1 LEU 1286 H -0.23 0.45 -0.23 -0.55 8.37 7.83 1sq5A1 LEU 1286 HA -0.04 -0.09 0.49 -0.75 4.35 3.95 1sq5A1 LEU 1286 HB2 0.05 -0.03 0.21 -0.04 1.64 1.83 1sq5A1 LEU 1286 HB3 0.04 0.22 0.29 -0.04 1.64 2.14 1sq5A1 LEU 1286 HG 0.13 0.05 -0.18 -0.04 1.64 1.60 1sq5A1 LEU 1286 HD13 0.16 -0.07 0.09 -0.04 0.93 1.08 1sq5A1 LEU 1286 HD23 0.39 -0.00 0.04 -0.04 0.89 1.28 1sq5A1 LYS 1287 H -0.29 0.56 -0.04 -0.55 8.42 8.10 1sq5A1 LYS 1287 HA -0.11 -0.01 0.47 -0.75 4.32 3.92 1sq5A1 LYS 1287 HB2 -0.44 0.10 0.19 -0.04 1.87 1.69 1sq5A1 LYS 1287 HB3 -0.26 0.00 0.02 -0.04 1.79 1.51 1sq5A1 LYS 1287 HG2 -0.20 -0.03 0.05 -0.04 1.46 1.23 1sq5A1 LYS 1287 HG3 -0.26 -0.09 0.07 -0.04 1.46 1.14 1sq5A1 LYS 1287 HD2 -1.47 -0.09 0.01 -0.04 1.69 0.09 1sq5A1 LYS 1287 HD3 -1.68 0.13 -0.06 -0.04 1.68 0.04 1sq5A1 LYS 1287 HE2 -0.56 0.05 0.01 -0.04 2.99 2.45 1sq5A1 LYS 1287 HE3 -0.48 -0.03 0.01 -0.04 2.99 2.45 1sq5A1 GLN 1288 H -0.21 0.57 -0.03 -0.55 8.47 8.25 1sq5A1 GLN 1288 HA -0.11 0.12 0.64 -0.75 4.36 4.26 1sq5A1 GLN 1288 HB2 -0.12 0.01 0.09 -0.04 2.15 2.09 1sq5A1 GLN 1288 HB3 -0.07 -0.02 0.07 -0.04 2.02 1.96 1sq5A1 GLN 1288 HG2 -0.11 -0.04 0.01 -0.04 2.40 2.22 1sq5A1 GLN 1288 HG3 -0.15 0.13 0.12 -0.04 2.39 2.44 1sq5A1 GLN 1288 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 1sq5A1 GLN 1288 HE22 -0.08 -0.02 0.01 -0.04 7.69 7.56 1sq5A1 ASN 1289 H -0.17 0.44 -0.01 -0.55 8.53 8.24 1sq5A1 ASN 1289 HA -0.10 0.26 1.15 -0.75 4.76 5.32 1sq5A1 ASN 1289 HB2 -0.22 0.04 0.08 -0.04 2.88 2.74 1sq5A1 ASN 1289 HB3 -0.13 -0.06 0.08 -0.04 2.79 2.64 1sq5A1 ASN 1289 HD21 -0.15 -0.01 0.00 -0.04 7.03 6.83 1sq5A1 ASN 1289 HD22 -0.61 -0.00 0.07 -0.04 7.74 7.16 1sq5A1 ILE 1290 H -0.09 0.31 0.24 -0.55 8.25 8.16 1sq5A1 ILE 1290 HA 0.03 0.19 0.84 -0.75 4.18 4.48 1sq5A1 ILE 1290 HB 0.04 -0.07 0.22 -0.04 1.89 2.04 1sq5A1 ILE 1290 HG12 -0.02 0.10 -0.11 -0.04 1.49 1.41 1sq5A1 ILE 1290 HG13 -0.11 0.12 -0.12 -0.04 1.21 1.06 1sq5A1 ILE 1290 HG23 0.14 0.02 -0.18 -0.04 0.93 0.87 1sq5A1 ILE 1290 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 1sq5A1 LEU 1291 H 0.03 0.74 0.28 -0.55 8.37 8.87 1sq5A1 LEU 1291 HA 0.10 -0.06 0.36 -0.75 4.35 3.99 1sq5A1 LEU 1291 HB2 0.08 -0.09 0.08 -0.04 1.64 1.67 1sq5A1 LEU 1291 HB3 -0.00 0.19 0.10 -0.04 1.64 1.89 1sq5A1 LEU 1291 HG -0.03 0.03 -0.13 -0.04 1.64 1.47 1sq5A1 LEU 1291 HD13 0.02 -0.03 0.05 -0.04 0.93 0.93 1sq5A1 LEU 1291 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 1sq5A1 PRO 1292 HA -0.07 0.05 0.40 -0.51 4.44 4.31 1sq5A1 PRO 1292 HB2 -0.06 0.07 -0.16 -0.04 2.28 2.09 1sq5A1 PRO 1292 HB3 -0.06 0.00 0.03 -0.04 2.02 1.95 1sq5A1 PRO 1292 HG2 -0.07 0.20 -0.18 -0.04 2.03 1.94 1sq5A1 PRO 1292 HG3 -0.06 0.01 -0.03 -0.04 2.03 1.91 1sq5A1 PRO 1292 HD2 -0.05 0.03 -0.76 -0.04 3.68 2.86 1sq5A1 PRO 1292 HD3 -0.04 0.16 -0.06 -0.04 3.65 3.66 1sq5A1 THR 1293 H -0.04 0.50 -0.49 -0.55 8.28 7.71 1sq5A1 THR 1293 HA -0.06 0.16 0.59 -0.75 4.39 4.33 1sq5A1 THR 1293 HB -0.00 -0.01 -0.05 -0.04 4.32 4.21 1sq5A1 THR 1293 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.05 1sq5A1 ARG 1294 H -0.25 0.49 -0.31 -0.55 8.46 7.83 1sq5A1 ARG 1294 HA -0.69 -0.02 0.28 -0.75 4.34 3.15 1sq5A1 ARG 1294 HB2 -0.96 0.01 0.11 -0.04 1.90 1.02 1sq5A1 ARG 1294 HB3 -0.37 0.05 0.06 -0.04 1.80 1.50 1sq5A1 ARG 1294 HG2 -0.39 0.03 -0.28 -0.04 1.67 0.99 1sq5A1 ARG 1294 HG3 -1.16 -0.06 -0.04 -0.04 1.67 0.36 1sq5A1 ARG 1294 HD2 -0.17 -0.04 -0.11 -0.04 3.22 2.86 1sq5A1 ARG 1294 HD3 -0.32 -0.05 -0.05 -0.04 3.22 2.75 1sq5A1 GLU 1295 H -0.12 0.20 -0.26 -0.55 8.60 7.87 1sq5A1 GLU 1295 HA 0.06 0.10 0.43 -0.75 4.29 4.13 1sq5A1 GLU 1295 HB2 -0.02 0.04 0.01 -0.04 2.09 2.08 1sq5A1 GLU 1295 HB3 0.06 0.04 0.09 -0.04 1.99 2.14 1sq5A1 GLU 1295 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 1sq5A1 GLU 1295 HG3 0.04 0.01 -0.03 -0.04 2.34 2.32 1sq5A1 ARG 1296 H -0.04 0.41 -0.63 -0.55 8.46 7.65 1sq5A1 ARG 1296 HA -0.01 0.14 0.69 -0.75 4.34 4.41 1sq5A1 ARG 1296 HB2 -0.01 0.12 0.04 -0.04 1.90 2.01 1sq5A1 ARG 1296 HB3 -0.01 -0.04 0.10 -0.04 1.80 1.80 1sq5A1 ARG 1296 HG2 -0.02 -0.01 -0.09 -0.04 1.67 1.51 1sq5A1 ARG 1296 HG3 -0.04 -0.02 -0.04 -0.04 1.67 1.53 1sq5A1 ARG 1296 HD2 -0.05 -0.07 -0.02 -0.04 3.22 3.03 1sq5A1 ARG 1296 HD3 -0.04 0.18 0.05 -0.04 3.22 3.36 1sq5A1 ALA 1297 H 0.03 0.33 -0.25 -0.55 8.40 7.97 1sq5A1 ALA 1297 HA -0.02 0.03 0.46 -0.75 4.34 4.06 1sq5A1 ALA 1297 HB3 0.08 -0.00 -0.11 -0.04 1.41 1.33 1sq5A1 SER 1298 H -0.22 0.19 0.32 -0.55 8.46 8.20 1sq5A1 SER 1298 HA -0.22 0.10 0.58 -0.75 4.49 4.20 1sq5A1 SER 1298 HB2 -1.45 0.10 0.27 -0.04 3.95 2.83 1sq5A1 SER 1298 HB3 -1.04 0.02 0.18 -0.04 3.93 3.05 1sq5A1 LEU 1299 H -0.10 0.42 0.25 -0.55 8.37 8.39 1sq5A1 LEU 1299 HA 0.16 0.38 1.00 -0.75 4.35 5.14 1sq5A1 LEU 1299 HB2 0.25 0.04 -0.11 -0.04 1.64 1.79 1sq5A1 LEU 1299 HB3 0.23 -0.08 0.05 -0.04 1.64 1.81 1sq5A1 LEU 1299 HG 0.05 0.14 -0.07 -0.04 1.64 1.72 1sq5A1 LEU 1299 HD13 0.19 -0.01 -0.11 -0.04 0.93 0.96 1sq5A1 LEU 1299 HD23 0.02 -0.05 -0.43 -0.04 0.89 0.40 1sq5A1 ILE 1300 H 0.02 0.68 0.34 -0.55 8.25 8.74 1sq5A1 ILE 1300 HA 0.08 0.18 1.08 -0.75 4.18 4.77 1sq5A1 ILE 1300 HB -0.17 -0.07 0.13 -0.04 1.89 1.73 1sq5A1 ILE 1300 HG12 -0.07 0.04 -0.10 -0.04 1.49 1.31 1sq5A1 ILE 1300 HG13 -0.15 0.03 -0.25 -0.04 1.21 0.80 1sq5A1 ILE 1300 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 1sq5A1 ILE 1300 HD13 -0.49 -0.00 -0.14 -0.04 0.88 0.20 1sq5A1 LEU 1301 H 0.06 0.66 0.28 -0.55 8.37 8.82 1sq5A1 LEU 1301 HA -0.13 0.22 0.92 -0.75 4.35 4.61 1sq5A1 LEU 1301 HB2 0.02 -0.00 0.07 -0.04 1.64 1.69 1sq5A1 LEU 1301 HB3 0.00 -0.05 0.07 -0.04 1.64 1.62 1sq5A1 LEU 1301 HG -0.07 0.02 -0.13 -0.04 1.64 1.42 1sq5A1 LEU 1301 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.83 1sq5A1 LEU 1301 HD23 -0.32 0.02 -0.03 -0.04 0.89 0.52 1sq5A1 THR 1302 H -0.06 0.62 0.26 -0.55 8.28 8.56 1sq5A1 THR 1302 HA 0.06 0.16 0.87 -0.75 4.39 4.72 1sq5A1 THR 1302 HB -0.01 -0.11 0.18 -0.04 4.32 4.34 1sq5A1 THR 1302 HG23 0.03 0.00 -0.15 -0.04 1.22 1.06 1sq5A1 LYS 1303 H 0.11 0.93 0.48 -0.55 8.42 9.39 1sq5A1 LYS 1303 HA 0.09 0.11 0.74 -0.75 4.32 4.51 1sq5A1 LYS 1303 HB2 0.31 0.05 0.12 -0.04 1.87 2.31 1sq5A1 LYS 1303 HB3 0.37 -0.01 -0.08 -0.04 1.79 2.02 1sq5A1 LYS 1303 HG2 0.12 0.10 -0.19 -0.04 1.46 1.44 1sq5A1 LYS 1303 HG3 0.13 -0.03 -0.12 -0.04 1.46 1.40 1sq5A1 LYS 1303 HD2 0.24 0.07 -0.01 -0.04 1.69 1.94 1sq5A1 LYS 1303 HD3 0.02 -0.10 -0.00 -0.04 1.68 1.55 1sq5A1 LYS 1303 HE2 0.09 0.11 0.02 -0.04 2.99 3.17 1sq5A1 LYS 1303 HE3 0.10 -0.08 -0.04 -0.04 2.99 2.94 1sq5A1 SER 1304 H 0.13 0.66 0.10 -0.55 8.46 8.81 1sq5A1 SER 1304 HA 0.08 0.11 0.86 -0.75 4.49 4.78 1sq5A1 SER 1304 HB2 0.05 -0.01 -0.09 -0.04 3.95 3.86 1sq5A1 SER 1304 HB3 0.06 0.15 0.03 -0.04 3.93 4.14 1sq5A1 ALA 1305 H 0.06 0.12 0.14 -0.55 8.40 8.18 1sq5A1 ALA 1305 HA 0.15 0.00 0.41 -0.75 4.34 4.14 1sq5A1 ALA 1305 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 1sq5A1 ASN 1306 H 0.19 0.12 0.19 -0.55 8.53 8.49 1sq5A1 ASN 1306 HA 0.07 0.04 0.36 -0.75 4.76 4.47 1sq5A1 ASN 1306 HB2 0.06 0.15 -0.05 -0.04 2.88 3.00 1sq5A1 ASN 1306 HB3 0.04 0.03 0.20 -0.04 2.79 3.03 1sq5A1 ASN 1306 HD21 0.04 0.02 -0.07 -0.04 7.03 6.97 1sq5A1 ASN 1306 HD22 0.04 0.06 -0.21 -0.04 7.74 7.60 1sq5A1 HIS 1307 H 0.04 0.20 -0.33 -0.55 8.41 7.78 1sq5A1 HIS 1307 HA -0.17 0.04 0.25 -0.75 4.63 4.00 1sq5A1 HIS 1307 HB2 -0.24 0.28 -0.05 -0.04 3.26 3.22 1sq5A1 HIS 1307 HB3 -0.26 -0.04 0.15 -0.04 3.20 3.00 1sq5A1 HIS 1307 HD2 -0.51 -0.00 -0.24 -0.04 6.97 6.17 1sq5A1 HIS 1307 HE1 -1.23 0.06 -0.13 -0.04 7.75 6.40 1sq5A1 ALA 1308 H 0.08 0.46 -0.48 -0.55 8.40 7.91 1sq5A1 ALA 1308 HA 0.06 0.02 0.45 -0.75 4.34 4.12 1sq5A1 ALA 1308 HB3 0.05 0.00 -0.01 -0.04 1.41 1.41 1sq5A1 VAL 1309 H 0.02 0.11 0.19 -0.55 8.24 8.01 1sq5A1 VAL 1309 HA 0.01 0.16 0.64 -0.75 4.13 4.19 1sq5A1 VAL 1309 HB -0.11 -0.03 0.11 -0.04 2.12 2.05 1sq5A1 VAL 1309 HG13 -0.21 0.01 -0.17 -0.04 0.97 0.56 1sq5A1 VAL 1309 HG23 -0.11 0.02 -0.04 -0.04 0.95 0.77 1sq5A1 GLU 1310 H -0.00 0.61 0.38 -0.55 8.60 9.04 1sq5A1 GLU 1310 HA 0.02 0.13 0.99 -0.75 4.29 4.68 1sq5A1 GLU 1310 HB2 0.02 -0.07 0.10 -0.04 2.09 2.11 1sq5A1 GLU 1310 HB3 0.03 -0.00 -0.08 -0.04 1.99 1.90 1sq5A1 GLU 1310 HG2 0.03 0.09 -0.22 -0.04 2.34 2.20 1sq5A1 GLU 1310 HG3 0.01 0.04 -0.20 -0.04 2.34 2.14 1sq5A1 GLU 1311 H -0.05 0.33 0.27 -0.55 8.60 8.61 1sq5A1 GLU 1311 HA 0.01 0.27 0.78 -0.75 4.29 4.60 1sq5A1 GLU 1311 HB2 0.01 0.03 -0.17 -0.04 2.09 1.91 1sq5A1 GLU 1311 HB3 -0.02 -0.09 0.00 -0.04 1.99 1.85 1sq5A1 GLU 1311 HG2 -0.02 0.02 -0.27 -0.04 2.34 2.04 1sq5A1 GLU 1311 HG3 0.03 0.05 -0.01 -0.04 2.34 2.36 1sq5A1 VAL 1312 H 0.03 0.65 0.32 -0.55 8.24 8.70 1sq5A1 VAL 1312 HA -0.22 0.28 1.06 -0.75 4.13 4.49 1sq5A1 VAL 1312 HB -0.36 -0.02 0.08 -0.04 2.12 1.78 1sq5A1 VAL 1312 HG13 -1.06 0.01 -0.16 -0.04 0.97 -0.28 1sq5A1 VAL 1312 HG23 -1.24 -0.01 -0.23 -0.04 0.95 -0.57 1sq5A1 ARG 1313 H -0.05 0.58 0.33 -0.55 8.46 8.77 1sq5A1 ARG 1313 HA 0.20 0.42 1.14 -0.75 4.34 5.35 1sq5A1 ARG 1313 HB2 -0.20 -0.08 0.13 -0.04 1.90 1.71 1sq5A1 ARG 1313 HB3 -0.20 0.04 -0.06 -0.04 1.80 1.54 1sq5A1 ARG 1313 HG2 0.02 0.12 -0.04 -0.04 1.67 1.73 1sq5A1 ARG 1313 HG3 -0.04 -0.12 -0.25 -0.04 1.67 1.22 1sq5A1 ARG 1313 HD2 -0.25 0.03 -0.13 -0.04 3.22 2.84 1sq5A1 ARG 1313 HD3 -0.07 -0.02 -0.12 -0.04 3.22 2.97 1sq5A1 LEU 1314 H 0.37 0.53 0.28 -0.55 8.37 9.01 1sq5A1 LEU 1314 HA 0.29 0.27 1.14 -0.75 4.35 5.30 1sq5A1 LEU 1314 HB2 0.38 -0.06 -0.08 -0.04 1.64 1.84 1sq5A1 LEU 1314 HB3 0.48 -0.06 0.07 -0.04 1.64 2.09 1sq5A1 LEU 1314 HG 0.30 0.25 -0.21 -0.04 1.64 1.94 1sq5A1 LEU 1314 HD13 0.32 0.02 0.05 -0.04 0.93 1.28 1sq5A1 LEU 1314 HD23 0.41 -0.03 -0.05 -0.04 0.89 1.19 1sq5A1 ARG 1315 H 0.09 0.67 0.37 -0.55 8.46 9.03 1sq5A1 ARG 1315 HA -0.34 0.20 0.60 -0.75 4.34 4.05 1sq5A1 ARG 1315 HB2 -0.08 -0.01 0.29 -0.04 1.90 2.06 1sq5A1 ARG 1315 HB3 -0.13 -0.07 0.07 -0.04 1.80 1.63 1sq5A1 ARG 1315 HG2 -0.36 0.12 0.13 -0.04 1.67 1.52 1sq5A1 ARG 1315 HG3 -0.22 -0.02 0.06 -0.04 1.67 1.44 1sq5A1 ARG 1315 HD2 -1.14 0.04 -0.05 -0.04 3.22 2.03 1sq5A1 ARG 1315 HD3 -0.64 0.04 -0.02 -0.04 3.22 2.55 1sq5A1 LYS 1316 H -0.08 0.59 0.27 -0.55 8.42 8.65 1sq5A1 LYS 1316 HA 0.08 0.09 0.32 -0.75 4.32 4.05 1sq5A1 LYS 1316 HB2 -0.01 0.01 0.07 -0.04 1.87 1.90 1sq5A1 LYS 1316 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 1sq5A1 LYS 1316 HG2 0.05 -0.04 -0.12 -0.04 1.46 1.30 1sq5A1 LYS 1316 HG3 0.02 0.02 -0.34 -0.04 1.46 1.12 1sq5A1 LYS 1316 HD2 -0.00 0.05 -0.05 -0.04 1.69 1.64 1sq5A1 LYS 1316 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 1sq5A1 LYS 1316 HE2 0.02 -0.10 -0.10 -0.04 2.99 2.77 1sq5A1 LYS 1316 HE3 0.03 0.15 -0.32 -0.04 2.99 2.82