data_6712 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the two N-terminal CCP modules of C4b-binding protein (C4BP) alpha-chain ; _BMRB_accession_number 6712 _BMRB_flat_file_name bmr6712.str _Entry_type original _Submission_date 2005-06-30 _Accession_date 2005-06-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jenkins Huw T. . 2 Mark Linda . . 3 Ball Graeme . . 4 Lindahl Gunnar . . 5 Uhrin Dusan . . 6 Blom Anna M. . 7 Barlow Paul N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 730 "13C chemical shifts" 546 "15N chemical shifts" 132 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-05 original author . stop_ _Original_release_date 2007-02-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Human C4b-binding protein, structural basis for interaction with Streptococcal M protein, a major bacterial virulence factor ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16330538 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jenkins Huw T. . 2 Mark Linda . . 3 Ball Graeme . . 4 Persson Jenny . . 5 Lindahl Gunnar . . 6 Uhrin Dusan . . 7 Blom Anna M. . 8 Barlow Paul N. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 281 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3690 _Page_last 3697 _Year 2006 _Details . loop_ _Keyword C4BP CCP complement 'M protein' 'Streptococcus pyogenes' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name C4BP12 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label C4BP12 $C4BP12 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details 'N-terminal two CCP modules of C4b-binding protein alpha-chain.' save_ ######################## # Monomeric polymers # ######################## save_C4BP12 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C4BP12 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; MNCGPPPTLSFAAPMDITLT ETRFKTGTTLKYTCLPGYVR SHSTQTLTCNSDGEWVYNTF CIYKRCRHPGELRNGQVEIK TDLSFGSQIEFSCSEGFFLI GSTTSRCEVQDRGVGWSHPL PQCEILEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 CYS 4 GLY 5 PRO 6 PRO 7 PRO 8 THR 9 LEU 10 SER 11 PHE 12 ALA 13 ALA 14 PRO 15 MET 16 ASP 17 ILE 18 THR 19 LEU 20 THR 21 GLU 22 THR 23 ARG 24 PHE 25 LYS 26 THR 27 GLY 28 THR 29 THR 30 LEU 31 LYS 32 TYR 33 THR 34 CYS 35 LEU 36 PRO 37 GLY 38 TYR 39 VAL 40 ARG 41 SER 42 HIS 43 SER 44 THR 45 GLN 46 THR 47 LEU 48 THR 49 CYS 50 ASN 51 SER 52 ASP 53 GLY 54 GLU 55 TRP 56 VAL 57 TYR 58 ASN 59 THR 60 PHE 61 CYS 62 ILE 63 TYR 64 LYS 65 ARG 66 CYS 67 ARG 68 HIS 69 PRO 70 GLY 71 GLU 72 LEU 73 ARG 74 ASN 75 GLY 76 GLN 77 VAL 78 GLU 79 ILE 80 LYS 81 THR 82 ASP 83 LEU 84 SER 85 PHE 86 GLY 87 SER 88 GLN 89 ILE 90 GLU 91 PHE 92 SER 93 CYS 94 SER 95 GLU 96 GLY 97 PHE 98 PHE 99 LEU 100 ILE 101 GLY 102 SER 103 THR 104 THR 105 SER 106 ARG 107 CYS 108 GLU 109 VAL 110 GLN 111 ASP 112 ARG 113 GLY 114 VAL 115 GLY 116 TRP 117 SER 118 HIS 119 PRO 120 LEU 121 PRO 122 GLN 123 CYS 124 GLU 125 ILE 126 LEU 127 GLU 128 HIS 129 HIS 130 HIS 131 HIS 132 HIS 133 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue $C4BP12 Human 9606 Eukaryota Metazoa Homo sapiens Plasma stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $C4BP12 'recombinant technology' 'E. coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C4BP12 2.5 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ save_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-HSQC' _Sample_label . save_ save_2D_13C-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-HSQC' _Sample_label . save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label . save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label . save_ save_3D_HBHANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label . save_ save_3D_H(CC)CONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)CONH' _Sample_label . save_ save_3D_(H)C(CC)ONH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CC)ONH' _Sample_label . save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_HNCACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label . save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label . save_ save_2D_CG(CB)H_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CG(CB)H' _Sample_label . save_ save_2D_CG(CD)H_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CG(CD)H' _Sample_label . save_ save_2D_CG(Caro)H-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CG(Caro)H-TOCSY' _Sample_label . save_ save_3D_13C-NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-NOESY' _Sample_label . save_ save_3D_15N-NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-NOESY' _Sample_label . save_ save_3D_15N-TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-TOCSY' _Sample_label . save_ save_15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 15N_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 0.1 pH temperature 310 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 external indirect . . . 0.251449527 H20 H 1 protons ppm 4.628 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 external indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name C4BP12 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.072 0.012 1 2 1 1 MET HB2 H 1.959 0.017 1 3 1 1 MET HB3 H 1.959 0.017 1 4 1 1 MET HG2 H 2.543 0.002 1 5 1 1 MET HG3 H 2.543 0.002 1 6 1 1 MET C C 171.223 0.048 1 7 1 1 MET CA C 54.845 0.074 1 8 1 1 MET CB C 32.698 0.155 1 9 1 1 MET CG C 30.900 0.034 1 10 2 2 ASN H H 8.269 0.022 1 11 2 2 ASN HA H 4.907 0.027 1 12 2 2 ASN HB2 H 2.615 0.031 2 13 2 2 ASN HB3 H 2.761 0.029 2 14 2 2 ASN HD21 H 7.260 0.016 1 15 2 2 ASN HD22 H 6.925 0.006 1 16 2 2 ASN C C 174.821 0.013 1 17 2 2 ASN CA C 53.035 0.119 1 18 2 2 ASN CB C 40.367 0.148 1 19 2 2 ASN N N 119.570 0.011 1 20 2 2 ASN ND2 N 113.116 0.032 1 21 3 3 CYS H H 8.848 0.026 1 22 3 3 CYS HA H 4.561 0.037 1 23 3 3 CYS HB2 H 2.240 0.026 2 24 3 3 CYS HB3 H 3.040 0.027 2 25 3 3 CYS C C 175.939 0.016 1 26 3 3 CYS CA C 58.493 0.188 1 27 3 3 CYS CB C 45.860 0.133 1 28 3 3 CYS N N 116.362 0.016 1 29 4 4 GLY H H 8.533 0.015 1 30 4 4 GLY HA2 H 3.962 0.012 2 31 4 4 GLY HA3 H 4.864 0.016 2 32 4 4 GLY C C 170.701 0.100 1 33 4 4 GLY CA C 44.122 0.115 1 34 4 4 GLY N N 110.159 0.004 1 35 5 5 PRO HA H 4.651 0.012 1 36 5 5 PRO HB2 H 1.782 0.011 2 37 5 5 PRO HB3 H 2.438 0.011 2 38 5 5 PRO HG2 H 2.061 0.004 2 39 5 5 PRO HG3 H 2.193 0.008 2 40 5 5 PRO HD2 H 3.639 0.009 2 41 5 5 PRO HD3 H 3.920 0.019 2 42 5 5 PRO CA C 61.906 0.050 1 43 5 5 PRO CB C 30.847 0.006 1 44 5 5 PRO CG C 28.213 0.014 1 45 5 5 PRO CD C 49.309 0.037 1 46 6 6 PRO HA H 3.480 0.009 1 47 6 6 PRO HB2 H 0.235 0.017 2 48 6 6 PRO HB3 H 1.141 0.010 2 49 6 6 PRO HG2 H 0.915 0.010 2 50 6 6 PRO HG3 H 1.384 0.010 2 51 6 6 PRO HD2 H 3.014 0.018 2 52 6 6 PRO HD3 H 3.470 0.010 2 53 6 6 PRO CA C 60.695 0.014 1 54 6 6 PRO CB C 30.195 0.031 1 55 6 6 PRO CG C 26.576 0.046 1 56 6 6 PRO CD C 50.071 0.087 1 57 7 7 PRO HA H 4.318 0.013 1 58 7 7 PRO HB2 H 1.644 0.026 2 59 7 7 PRO HB3 H 2.155 0.017 2 60 7 7 PRO HG2 H 1.477 0.014 2 61 7 7 PRO HG3 H 1.986 0.016 2 62 7 7 PRO HD2 H 2.736 0.016 2 63 7 7 PRO HD3 H 3.393 0.021 2 64 7 7 PRO C C 176.412 0.040 1 65 7 7 PRO CA C 61.654 0.263 1 66 7 7 PRO CB C 31.779 0.047 1 67 7 7 PRO CG C 26.449 0.013 1 68 7 7 PRO CD C 50.207 0.089 1 69 8 8 THR H H 8.291 0.008 1 70 8 8 THR HA H 3.820 0.007 1 71 8 8 THR HB H 3.859 0.049 1 72 8 8 THR HG2 H 1.051 0.013 1 73 8 8 THR C C 173.754 0.045 1 74 8 8 THR CA C 63.480 0.161 1 75 8 8 THR CB C 68.886 0.252 1 76 8 8 THR CG2 C 21.732 0.011 1 77 8 8 THR N N 117.154 0.020 1 78 9 9 LEU H H 8.427 0.007 1 79 9 9 LEU HA H 4.358 0.013 1 80 9 9 LEU HB2 H -0.089 0.025 2 81 9 9 LEU HB3 H 1.239 0.020 2 82 9 9 LEU HG H 1.033 0.009 1 83 9 9 LEU HD1 H -0.292 0.011 2 84 9 9 LEU HD2 H 0.072 0.013 2 85 9 9 LEU C C 176.840 0.030 1 86 9 9 LEU CA C 52.772 0.174 1 87 9 9 LEU CB C 42.881 0.063 1 88 9 9 LEU CG C 26.192 0.103 1 89 9 9 LEU CD1 C 25.248 0.143 2 90 9 9 LEU CD2 C 22.659 0.057 2 91 9 9 LEU N N 128.183 0.051 1 92 10 10 SER H H 8.569 0.012 1 93 10 10 SER HA H 4.030 0.019 1 94 10 10 SER HB2 H 3.810 0.011 2 95 10 10 SER HB3 H 3.934 0.010 2 96 10 10 SER C C 173.860 0.017 1 97 10 10 SER CA C 59.410 0.058 1 98 10 10 SER CB C 63.438 0.047 1 99 10 10 SER N N 113.524 0.041 1 100 11 11 PHE H H 5.812 0.035 1 101 11 11 PHE HA H 3.528 0.027 1 102 11 11 PHE HB2 H 2.153 0.021 2 103 11 11 PHE HB3 H 2.509 0.016 2 104 11 11 PHE HD1 H 6.657 0.015 1 105 11 11 PHE HD2 H 6.657 0.015 1 106 11 11 PHE HE1 H 6.291 0.022 1 107 11 11 PHE HE2 H 6.291 0.022 1 108 11 11 PHE HZ H 6.997 0.017 1 109 11 11 PHE C C 173.683 0.100 1 110 11 11 PHE CA C 53.869 0.129 1 111 11 11 PHE CB C 41.271 0.063 1 112 11 11 PHE CD1 C 132.548 0.063 1 113 11 11 PHE CD2 C 132.548 0.063 1 114 11 11 PHE CE1 C 131.390 0.000 1 115 11 11 PHE CE2 C 131.390 0.000 1 116 11 11 PHE CZ C 131.161 0.100 1 117 11 11 PHE N N 109.360 0.103 1 118 12 12 ALA H H 6.462 0.036 1 119 12 12 ALA HA H 4.905 0.013 1 120 12 12 ALA HB H 1.230 0.020 1 121 12 12 ALA C C 173.298 0.059 1 122 12 12 ALA CA C 51.710 0.047 1 123 12 12 ALA CB C 25.881 0.052 1 124 12 12 ALA N N 120.894 0.017 1 125 13 13 ALA H H 8.633 0.022 1 126 13 13 ALA HA H 4.610 0.024 1 127 13 13 ALA HB H 1.168 0.017 1 128 13 13 ALA CA C 49.343 0.094 1 129 13 13 ALA CB C 20.809 0.073 1 130 13 13 ALA N N 121.272 0.022 1 131 14 14 PRO HA H 3.121 0.014 1 132 14 14 PRO HB2 H 1.539 0.060 2 133 14 14 PRO HB3 H 1.626 0.024 2 134 14 14 PRO HG2 H 1.799 0.023 1 135 14 14 PRO HG3 H 1.799 0.023 1 136 14 14 PRO HD2 H 3.261 0.014 2 137 14 14 PRO HD3 H 3.415 0.013 2 138 14 14 PRO C C 176.792 0.017 1 139 14 14 PRO CA C 62.243 0.111 1 140 14 14 PRO CB C 31.490 0.055 1 141 14 14 PRO CG C 26.568 0.100 1 142 14 14 PRO CD C 49.927 0.046 1 143 15 15 MET H H 8.228 0.028 1 144 15 15 MET HA H 4.089 0.021 1 145 15 15 MET HB2 H 1.567 0.022 2 146 15 15 MET HB3 H 1.854 0.011 2 147 15 15 MET HG2 H 2.241 0.011 1 148 15 15 MET HG3 H 2.241 0.011 1 149 15 15 MET C C 176.189 0.035 1 150 15 15 MET CA C 56.858 0.101 1 151 15 15 MET CB C 33.793 0.217 1 152 15 15 MET CG C 32.267 0.109 1 153 15 15 MET N N 120.637 0.012 1 154 16 16 ASP H H 8.137 0.021 1 155 16 16 ASP HA H 4.562 0.022 1 156 16 16 ASP HB2 H 2.482 0.016 2 157 16 16 ASP HB3 H 2.700 0.025 2 158 16 16 ASP C C 173.719 0.314 1 159 16 16 ASP CA C 54.069 0.172 1 160 16 16 ASP CB C 40.876 0.093 1 161 16 16 ASP N N 118.066 0.058 1 162 17 17 ILE H H 7.814 0.014 1 163 17 17 ILE HA H 4.119 0.013 1 164 17 17 ILE HB H 1.900 0.020 1 165 17 17 ILE HG12 H 1.093 0.014 2 166 17 17 ILE HG13 H 1.346 0.010 2 167 17 17 ILE HG2 H 0.829 0.007 1 168 17 17 ILE HD1 H 0.782 0.034 1 169 17 17 ILE C C 176.070 0.024 1 170 17 17 ILE CA C 61.888 0.156 1 171 17 17 ILE CB C 38.858 0.116 1 172 17 17 ILE CG1 C 27.246 0.063 1 173 17 17 ILE CG2 C 17.584 0.079 1 174 17 17 ILE CD1 C 13.486 0.205 1 175 17 17 ILE N N 118.445 0.130 1 176 18 18 THR H H 8.211 0.022 1 177 18 18 THR HA H 4.344 0.010 1 178 18 18 THR HB H 4.170 0.032 1 179 18 18 THR HG2 H 1.145 0.031 1 180 18 18 THR C C 174.535 0.029 1 181 18 18 THR CA C 61.447 0.265 1 182 18 18 THR CB C 69.656 0.202 1 183 18 18 THR CG2 C 21.898 0.100 1 184 18 18 THR N N 116.490 0.017 1 185 19 19 LEU H H 8.069 0.028 1 186 19 19 LEU HA H 4.418 0.021 1 187 19 19 LEU HB2 H 1.622 0.034 2 188 19 19 LEU HB3 H 1.690 0.009 2 189 19 19 LEU HD1 H 0.891 0.016 2 190 19 19 LEU HD2 H 0.856 0.013 2 191 19 19 LEU C C 177.447 0.027 1 192 19 19 LEU CA C 55.479 0.145 1 193 19 19 LEU CB C 42.100 0.092 1 194 19 19 LEU CG C 27.234 0.100 1 195 19 19 LEU CD1 C 25.140 0.036 2 196 19 19 LEU CD2 C 23.783 0.016 2 197 19 19 LEU N N 124.578 0.024 1 198 20 20 THR H H 8.091 0.010 1 199 20 20 THR HA H 4.306 0.109 1 200 20 20 THR HB H 4.292 0.018 1 201 20 20 THR HG2 H 1.122 0.028 1 202 20 20 THR C C 174.779 0.024 1 203 20 20 THR CA C 61.994 0.122 1 204 20 20 THR CB C 69.326 0.129 1 205 20 20 THR CG2 C 21.664 0.198 1 206 20 20 THR N N 112.439 0.061 1 207 21 21 GLU H H 7.676 0.024 1 208 21 21 GLU HA H 4.259 0.024 1 209 21 21 GLU HB2 H 1.727 0.027 1 210 21 21 GLU HB3 H 1.727 0.027 1 211 21 21 GLU HG2 H 2.032 0.011 1 212 21 21 GLU HG3 H 2.032 0.011 1 213 21 21 GLU C C 175.372 0.027 1 214 21 21 GLU CA C 56.242 0.160 1 215 21 21 GLU CB C 30.110 0.114 1 216 21 21 GLU CG C 35.456 0.096 1 217 21 21 GLU N N 122.101 0.021 1 218 22 22 THR H H 8.152 0.015 1 219 22 22 THR HA H 4.312 0.004 1 220 22 22 THR HB H 4.273 0.009 1 221 22 22 THR HG1 H 4.640 0.002 1 222 22 22 THR HG2 H 1.061 0.004 1 223 22 22 THR C C 173.411 0.069 1 224 22 22 THR CA C 61.577 0.213 1 225 22 22 THR CB C 69.951 0.154 1 226 22 22 THR CG2 C 21.683 0.100 1 227 22 22 THR N N 111.061 0.035 1 228 23 23 ARG H H 7.322 0.025 1 229 23 23 ARG HA H 4.939 0.014 1 230 23 23 ARG HB2 H 1.526 0.032 2 231 23 23 ARG HB3 H 1.530 0.013 2 232 23 23 ARG HG2 H 1.477 0.037 2 233 23 23 ARG HG3 H 1.500 0.033 2 234 23 23 ARG HD2 H 3.051 0.011 2 235 23 23 ARG HD3 H 3.111 0.009 2 236 23 23 ARG HE H 7.191 0.000 1 237 23 23 ARG C C 174.898 0.026 1 238 23 23 ARG CA C 54.488 0.077 1 239 23 23 ARG CB C 32.656 0.065 1 240 23 23 ARG CG C 26.677 0.405 1 241 23 23 ARG CD C 43.270 0.163 1 242 23 23 ARG N N 120.259 0.016 1 243 23 23 ARG NE N 84.339 0.000 1 244 24 24 PHE H H 8.840 0.024 1 245 24 24 PHE HA H 4.674 0.026 1 246 24 24 PHE HB2 H 2.721 0.029 2 247 24 24 PHE HB3 H 3.031 0.020 2 248 24 24 PHE HD1 H 7.314 0.012 1 249 24 24 PHE HD2 H 7.314 0.012 1 250 24 24 PHE HE1 H 7.210 0.004 1 251 24 24 PHE HE2 H 7.210 0.004 1 252 24 24 PHE C C 174.583 0.132 1 253 24 24 PHE CA C 56.617 0.124 1 254 24 24 PHE CB C 42.222 0.153 1 255 24 24 PHE CD1 C 132.653 0.086 1 256 24 24 PHE CD2 C 132.653 0.086 1 257 24 24 PHE CE1 C 131.097 0.012 1 258 24 24 PHE CE2 C 131.097 0.012 1 259 24 24 PHE N N 120.851 0.031 1 260 25 25 LYS H H 8.548 0.012 1 261 25 25 LYS HA H 4.389 0.009 1 262 25 25 LYS HB2 H 1.737 0.037 2 263 25 25 LYS HB3 H 1.758 0.024 2 264 25 25 LYS HG2 H 1.428 0.005 2 265 25 25 LYS HG3 H 1.501 0.002 2 266 25 25 LYS HD2 H 1.653 0.011 1 267 25 25 LYS HD3 H 1.653 0.011 1 268 25 25 LYS HE2 H 2.980 0.013 1 269 25 25 LYS HE3 H 2.980 0.013 1 270 25 25 LYS C C 178.642 0.038 1 271 25 25 LYS CA C 56.127 0.111 1 272 25 25 LYS CB C 33.543 0.094 1 273 25 25 LYS CG C 24.635 0.055 1 274 25 25 LYS CD C 29.359 0.076 1 275 25 25 LYS CE C 41.931 0.122 1 276 25 25 LYS N N 120.993 0.123 1 277 26 26 THR H H 8.597 0.018 1 278 26 26 THR HA H 3.516 0.016 1 279 26 26 THR HB H 3.791 0.013 1 280 26 26 THR HG2 H 1.043 0.014 1 281 26 26 THR C C 174.525 0.020 1 282 26 26 THR CA C 65.658 0.068 1 283 26 26 THR CB C 69.223 0.141 1 284 26 26 THR CG2 C 21.844 0.046 1 285 26 26 THR N N 120.230 0.020 1 286 27 27 GLY H H 9.176 0.025 1 287 27 27 GLY HA2 H 3.478 0.023 2 288 27 27 GLY HA3 H 4.367 0.010 2 289 27 27 GLY C C 174.676 0.075 1 290 27 27 GLY CA C 44.530 0.040 1 291 27 27 GLY N N 115.811 0.083 1 292 28 28 THR H H 7.874 0.017 1 293 28 28 THR HA H 4.064 0.014 1 294 28 28 THR HB H 4.014 0.009 1 295 28 28 THR HG2 H 1.508 0.008 1 296 28 28 THR C C 173.295 0.014 1 297 28 28 THR CA C 65.811 0.131 1 298 28 28 THR CB C 69.789 0.120 1 299 28 28 THR CG2 C 21.890 0.082 1 300 28 28 THR N N 117.949 0.081 1 301 29 29 THR H H 8.733 0.007 1 302 29 29 THR HA H 5.434 0.018 1 303 29 29 THR HB H 3.950 0.024 1 304 29 29 THR HG2 H 1.141 0.016 1 305 29 29 THR C C 173.786 0.042 1 306 29 29 THR CA C 60.873 0.091 1 307 29 29 THR CB C 71.141 0.186 1 308 29 29 THR CG2 C 21.384 0.021 1 309 29 29 THR N N 122.337 0.007 1 310 30 30 LEU H H 9.272 0.013 1 311 30 30 LEU HA H 4.765 0.012 1 312 30 30 LEU HB2 H 1.303 0.013 2 313 30 30 LEU HB3 H 1.616 0.015 2 314 30 30 LEU HG H 1.466 0.029 1 315 30 30 LEU HD1 H 0.075 0.014 2 316 30 30 LEU HD2 H 0.764 0.012 2 317 30 30 LEU C C 176.363 0.002 1 318 30 30 LEU CA C 53.123 0.085 1 319 30 30 LEU CB C 45.691 0.139 1 320 30 30 LEU CG C 26.661 0.034 1 321 30 30 LEU CD1 C 26.176 0.051 2 322 30 30 LEU CD2 C 22.594 0.047 2 323 30 30 LEU N N 126.209 0.037 1 324 31 31 LYS H H 8.749 0.015 1 325 31 31 LYS HA H 4.497 0.015 1 326 31 31 LYS HB2 H 1.666 0.019 2 327 31 31 LYS HB3 H 1.848 0.014 2 328 31 31 LYS HE2 H 2.932 0.009 1 329 31 31 LYS HE3 H 2.932 0.009 1 330 31 31 LYS C C 175.889 0.031 1 331 31 31 LYS CA C 56.834 0.038 1 332 31 31 LYS CB C 33.426 0.111 1 333 31 31 LYS CE C 41.973 0.033 1 334 31 31 LYS N N 122.340 0.028 1 335 32 32 TYR H H 8.400 0.032 1 336 32 32 TYR HA H 4.806 0.017 1 337 32 32 TYR HB2 H 2.509 0.010 2 338 32 32 TYR HB3 H 2.645 0.015 2 339 32 32 TYR HD1 H 6.523 0.023 1 340 32 32 TYR HD2 H 6.523 0.023 1 341 32 32 TYR HE1 H 6.224 0.010 1 342 32 32 TYR HE2 H 6.224 0.010 1 343 32 32 TYR C C 174.281 0.022 1 344 32 32 TYR CA C 56.986 0.117 1 345 32 32 TYR CB C 44.266 0.054 1 346 32 32 TYR CD1 C 131.537 0.013 1 347 32 32 TYR CD2 C 131.537 0.013 1 348 32 32 TYR CE1 C 117.765 0.019 1 349 32 32 TYR CE2 C 117.765 0.019 1 350 32 32 TYR N N 126.205 0.158 1 351 33 33 THR H H 8.939 0.033 1 352 33 33 THR HA H 4.713 0.022 1 353 33 33 THR HB H 3.957 0.012 1 354 33 33 THR HG2 H 1.095 0.016 1 355 33 33 THR C C 173.626 0.086 1 356 33 33 THR CA C 59.465 0.179 1 357 33 33 THR CB C 71.152 0.129 1 358 33 33 THR CG2 C 20.312 0.050 1 359 33 33 THR N N 112.204 0.038 1 360 34 34 CYS H H 8.431 0.010 1 361 34 34 CYS HA H 5.092 0.014 1 362 34 34 CYS HB2 H 2.791 0.010 2 363 34 34 CYS HB3 H 3.231 0.013 2 364 34 34 CYS C C 175.798 0.000 1 365 34 34 CYS CA C 53.946 0.173 1 366 34 34 CYS CB C 38.496 0.039 1 367 34 34 CYS N N 122.214 0.098 1 368 35 35 LEU H H 7.394 0.019 1 369 35 35 LEU HA H 4.402 0.016 1 370 35 35 LEU HB2 H 1.177 0.012 2 371 35 35 LEU HB3 H 1.601 0.010 2 372 35 35 LEU HG H 1.008 0.010 1 373 35 35 LEU HD1 H 0.564 0.008 2 374 35 35 LEU HD2 H 0.807 0.015 2 375 35 35 LEU C C 174.086 0.100 1 376 35 35 LEU CA C 54.235 0.049 1 377 35 35 LEU CB C 40.630 0.013 1 378 35 35 LEU CG C 27.648 0.032 1 379 35 35 LEU CD1 C 25.348 0.098 2 380 35 35 LEU CD2 C 22.453 0.064 2 381 35 35 LEU N N 124.866 0.034 1 382 36 36 PRO HA H 4.338 0.013 1 383 36 36 PRO HB2 H 1.790 0.017 2 384 36 36 PRO HB3 H 2.283 0.016 2 385 36 36 PRO HG2 H 1.946 0.024 2 386 36 36 PRO HG3 H 2.114 0.019 2 387 36 36 PRO HD2 H 3.571 0.012 2 388 36 36 PRO HD3 H 3.772 0.015 2 389 36 36 PRO C C 177.020 0.100 1 390 36 36 PRO CA C 64.661 0.129 1 391 36 36 PRO CB C 31.751 0.136 1 392 36 36 PRO CG C 28.148 0.182 1 393 36 36 PRO CD C 50.606 0.080 1 394 37 37 GLY H H 8.283 0.033 1 395 37 37 GLY HA2 H 3.248 0.022 2 396 37 37 GLY HA3 H 3.695 0.023 2 397 37 37 GLY C C 171.711 0.011 1 398 37 37 GLY CA C 44.922 0.121 1 399 37 37 GLY N N 111.291 0.057 1 400 38 38 TYR H H 8.140 0.030 1 401 38 38 TYR HA H 5.009 0.015 1 402 38 38 TYR HB2 H 2.634 0.022 2 403 38 38 TYR HB3 H 3.412 0.012 2 404 38 38 TYR HD1 H 6.688 0.010 1 405 38 38 TYR HD2 H 6.688 0.010 1 406 38 38 TYR HE1 H 6.724 0.009 1 407 38 38 TYR HE2 H 6.724 0.009 1 408 38 38 TYR C C 175.220 0.016 1 409 38 38 TYR CA C 56.640 0.056 1 410 38 38 TYR CB C 40.749 0.053 1 411 38 38 TYR CD1 C 133.152 0.013 1 412 38 38 TYR CD2 C 133.152 0.013 1 413 38 38 TYR CE1 C 118.177 0.007 1 414 38 38 TYR CE2 C 118.177 0.007 1 415 38 38 TYR N N 116.682 0.037 1 416 39 39 VAL H H 9.246 0.010 1 417 39 39 VAL HA H 4.346 0.020 1 418 39 39 VAL HB H 1.722 0.018 1 419 39 39 VAL HG1 H 0.526 0.029 2 420 39 39 VAL HG2 H 0.556 0.019 2 421 39 39 VAL C C 175.111 0.048 1 422 39 39 VAL CA C 59.351 0.140 1 423 39 39 VAL CB C 34.840 0.058 1 424 39 39 VAL CG1 C 20.548 0.144 2 425 39 39 VAL CG2 C 20.429 0.042 2 426 39 39 VAL N N 118.076 0.000 1 427 40 40 ARG H H 8.381 0.015 1 428 40 40 ARG HA H 4.659 0.018 1 429 40 40 ARG HB2 H 1.919 0.009 1 430 40 40 ARG HB3 H 1.919 0.009 1 431 40 40 ARG HG2 H 1.721 0.005 2 432 40 40 ARG HG3 H 1.800 0.009 2 433 40 40 ARG HD2 H 3.182 0.014 1 434 40 40 ARG HD3 H 3.182 0.014 1 435 40 40 ARG HE H 7.061 0.003 1 436 40 40 ARG C C 176.557 0.039 1 437 40 40 ARG CA C 57.552 0.129 1 438 40 40 ARG CB C 30.911 0.133 1 439 40 40 ARG CG C 26.981 0.047 1 440 40 40 ARG CD C 43.990 0.123 1 441 40 40 ARG N N 125.115 0.058 1 442 40 40 ARG NE N 84.766 0.031 1 443 41 41 SER H H 8.436 0.018 1 444 41 41 SER HA H 4.515 0.013 1 445 41 41 SER HB2 H 3.463 0.014 2 446 41 41 SER HB3 H 3.910 0.017 2 447 41 41 SER C C 174.232 0.059 1 448 41 41 SER CA C 56.994 0.047 1 449 41 41 SER CB C 64.460 0.142 1 450 41 41 SER N N 118.323 0.015 1 451 42 42 HIS H H 8.056 0.026 1 452 42 42 HIS HA H 4.721 0.011 1 453 42 42 HIS HB2 H 3.122 0.014 2 454 42 42 HIS HB3 H 3.363 0.017 2 455 42 42 HIS C C 174.633 0.014 1 456 42 42 HIS CA C 55.762 0.155 1 457 42 42 HIS CB C 30.467 0.168 1 458 42 42 HIS N N 118.041 0.171 1 459 43 43 SER H H 8.159 0.013 1 460 43 43 SER HA H 4.371 0.006 1 461 43 43 SER HB2 H 3.866 0.113 2 462 43 43 SER HB3 H 3.939 0.157 2 463 43 43 SER C C 174.270 0.013 1 464 43 43 SER CA C 59.086 0.221 1 465 43 43 SER CB C 64.116 0.574 1 466 43 43 SER N N 115.732 0.082 1 467 44 44 THR H H 8.263 0.027 1 468 44 44 THR HA H 4.212 0.019 1 469 44 44 THR HB H 4.102 0.032 1 470 44 44 THR HG2 H 1.168 0.016 1 471 44 44 THR C C 174.377 0.035 1 472 44 44 THR CA C 61.751 0.167 1 473 44 44 THR CB C 69.183 0.127 1 474 44 44 THR CG2 C 21.745 0.158 1 475 44 44 THR N N 115.364 0.035 1 476 45 45 GLN H H 8.375 0.013 1 477 45 45 GLN HA H 3.008 0.003 1 478 45 45 GLN CA C 53.411 0.050 1 479 45 45 GLN CB C 28.284 0.100 1 480 45 45 GLN N N 126.349 0.175 1 481 46 46 THR H H 6.528 0.017 1 482 46 46 THR HA H 5.204 0.015 1 483 46 46 THR HB H 3.871 0.017 1 484 46 46 THR HG2 H 0.894 0.010 1 485 46 46 THR C C 172.875 0.100 1 486 46 46 THR CA C 58.524 0.092 1 487 46 46 THR CB C 72.665 0.096 1 488 46 46 THR CG2 C 21.898 0.137 1 489 46 46 THR N N 107.443 0.001 1 490 47 47 LEU H H 8.495 0.032 1 491 47 47 LEU HA H 4.878 0.019 1 492 47 47 LEU HB2 H 1.030 0.019 2 493 47 47 LEU HB3 H 1.848 0.015 2 494 47 47 LEU HG H 1.412 0.018 1 495 47 47 LEU HD1 H 0.002 0.022 2 496 47 47 LEU HD2 H -0.146 0.016 2 497 47 47 LEU C C 176.715 0.017 1 498 47 47 LEU CA C 55.513 0.149 1 499 47 47 LEU CB C 45.176 0.073 1 500 47 47 LEU CG C 31.807 0.050 1 501 47 47 LEU CD1 C 24.636 0.093 2 502 47 47 LEU CD2 C 21.399 0.095 2 503 47 47 LEU N N 123.635 0.044 1 504 48 48 THR H H 8.489 0.036 1 505 48 48 THR HA H 5.582 0.016 1 506 48 48 THR HB H 3.788 0.012 1 507 48 48 THR HG2 H 0.981 0.017 1 508 48 48 THR C C 173.148 0.010 1 509 48 48 THR CA C 61.378 0.183 1 510 48 48 THR CB C 71.769 0.127 1 511 48 48 THR CG2 C 20.848 0.049 1 512 48 48 THR N N 116.420 0.067 1 513 49 49 CYS H H 8.520 0.021 1 514 49 49 CYS HA H 3.979 0.020 1 515 49 49 CYS HB2 H 1.328 0.020 2 516 49 49 CYS HB3 H 2.376 0.015 2 517 49 49 CYS C C 174.335 0.100 1 518 49 49 CYS CA C 55.083 0.144 1 519 49 49 CYS CB C 39.274 0.071 1 520 49 49 CYS N N 127.780 0.071 1 521 50 50 ASN H H 9.055 0.019 1 522 50 50 ASN HA H 4.805 0.017 1 523 50 50 ASN HB2 H 2.871 0.024 2 524 50 50 ASN HB3 H 3.375 0.019 2 525 50 50 ASN HD21 H 7.146 0.014 1 526 50 50 ASN HD22 H 7.146 0.014 1 527 50 50 ASN C C 176.598 0.019 1 528 50 50 ASN CA C 51.717 0.107 1 529 50 50 ASN CB C 39.275 0.252 1 530 50 50 ASN N N 110.362 0.017 1 531 50 50 ASN ND2 N 111.604 0.012 1 532 51 51 SER H H 8.164 0.012 1 533 51 51 SER HA H 4.125 0.015 1 534 51 51 SER HB2 H 3.797 0.013 2 535 51 51 SER HB3 H 3.923 0.011 2 536 51 51 SER C C 174.482 0.100 1 537 51 51 SER CA C 60.939 0.085 1 538 51 51 SER CB C 62.929 0.213 1 539 51 51 SER N N 112.530 0.001 1 540 52 52 ASP H H 7.651 0.033 1 541 52 52 ASP HA H 4.741 0.017 1 542 52 52 ASP HB2 H 2.552 0.017 2 543 52 52 ASP HB3 H 2.797 0.031 2 544 52 52 ASP C C 175.847 0.008 1 545 52 52 ASP CA C 53.719 0.153 1 546 52 52 ASP CB C 40.639 0.177 1 547 52 52 ASP N N 120.071 0.020 1 548 53 53 GLY H H 7.928 0.029 1 549 53 53 GLY HA2 H 3.423 0.016 2 550 53 53 GLY HA3 H 3.692 0.021 2 551 53 53 GLY C C 173.748 0.040 1 552 53 53 GLY CA C 47.241 0.057 1 553 53 53 GLY N N 108.651 0.033 1 554 54 54 GLU H H 7.517 0.023 1 555 54 54 GLU HA H 4.493 0.019 1 556 54 54 GLU HB2 H 1.747 0.017 2 557 54 54 GLU HB3 H 1.903 0.014 2 558 54 54 GLU HG2 H 2.060 0.034 2 559 54 54 GLU HG3 H 2.162 0.013 2 560 54 54 GLU C C 174.933 0.006 1 561 54 54 GLU CA C 53.221 0.137 1 562 54 54 GLU CB C 31.183 0.097 1 563 54 54 GLU CG C 34.264 0.009 1 564 54 54 GLU N N 118.947 0.008 1 565 55 55 TRP H H 8.395 0.016 1 566 55 55 TRP HA H 4.976 0.011 1 567 55 55 TRP HB2 H 2.898 0.013 2 568 55 55 TRP HB3 H 3.073 0.014 2 569 55 55 TRP HD1 H 7.282 0.020 1 570 55 55 TRP HE1 H 10.003 0.005 1 571 55 55 TRP HE3 H 7.060 0.016 1 572 55 55 TRP HZ2 H 6.943 0.018 1 573 55 55 TRP HZ3 H 6.706 0.017 1 574 55 55 TRP HH2 H 6.236 0.015 1 575 55 55 TRP C C 176.828 0.038 1 576 55 55 TRP CA C 56.411 0.088 1 577 55 55 TRP CB C 30.123 0.090 1 578 55 55 TRP CD1 C 127.089 0.045 1 579 55 55 TRP CE3 C 120.266 0.013 1 580 55 55 TRP CZ2 C 114.217 0.055 1 581 55 55 TRP CZ3 C 121.557 0.075 1 582 55 55 TRP CH2 C 122.929 0.032 1 583 55 55 TRP N N 121.953 0.104 1 584 55 55 TRP NE1 N 129.931 0.074 1 585 56 56 VAL H H 9.616 0.014 1 586 56 56 VAL HA H 4.442 0.017 1 587 56 56 VAL HB H 2.054 0.015 1 588 56 56 VAL HG1 H 0.876 0.004 2 589 56 56 VAL HG2 H 0.961 0.012 2 590 56 56 VAL C C 176.045 0.051 1 591 56 56 VAL CA C 61.664 0.102 1 592 56 56 VAL CB C 33.872 0.145 1 593 56 56 VAL CG1 C 21.121 0.263 2 594 56 56 VAL CG2 C 20.983 0.079 2 595 56 56 VAL N N 122.997 0.054 1 596 57 57 TYR H H 7.812 0.016 1 597 57 57 TYR HA H 4.993 0.018 1 598 57 57 TYR HB2 H 3.210 0.020 2 599 57 57 TYR HB3 H 3.647 0.019 2 600 57 57 TYR HD1 H 6.820 0.020 1 601 57 57 TYR HD2 H 6.820 0.020 1 602 57 57 TYR HE1 H 6.653 0.015 1 603 57 57 TYR HE2 H 6.653 0.015 1 604 57 57 TYR C C 173.398 0.042 1 605 57 57 TYR CA C 56.524 0.190 1 606 57 57 TYR CB C 39.237 0.086 1 607 57 57 TYR CD1 C 133.557 0.053 1 608 57 57 TYR CD2 C 133.557 0.053 1 609 57 57 TYR CE1 C 117.711 0.013 1 610 57 57 TYR CE2 C 117.711 0.013 1 611 57 57 TYR N N 121.095 0.054 1 612 58 58 ASN H H 8.552 0.028 1 613 58 58 ASN HA H 4.884 0.027 1 614 58 58 ASN HB2 H 2.670 0.018 1 615 58 58 ASN HB3 H 2.670 0.018 1 616 58 58 ASN HD21 H 7.299 0.005 1 617 58 58 ASN HD22 H 6.575 0.018 1 618 58 58 ASN C C 174.329 0.014 1 619 58 58 ASN CA C 51.195 0.136 1 620 58 58 ASN CB C 40.515 0.052 1 621 58 58 ASN N N 118.702 0.023 1 622 58 58 ASN ND2 N 111.437 0.002 1 623 59 59 THR H H 8.273 0.018 1 624 59 59 THR HA H 3.575 0.015 1 625 59 59 THR HB H 3.855 0.008 1 626 59 59 THR HG2 H 0.525 0.009 1 627 59 59 THR CA C 62.901 0.075 1 628 59 59 THR CB C 67.152 0.039 1 629 59 59 THR CG2 C 21.611 0.003 1 630 59 59 THR N N 114.772 0.020 1 631 60 60 PHE HA H 4.647 0.027 1 632 60 60 PHE HB2 H 2.926 0.025 2 633 60 60 PHE HB3 H 3.573 0.018 2 634 60 60 PHE HD1 H 7.735 0.007 1 635 60 60 PHE HD2 H 7.735 0.007 1 636 60 60 PHE HE1 H 6.900 0.014 1 637 60 60 PHE HE2 H 6.900 0.014 1 638 60 60 PHE HZ H 6.330 0.017 1 639 60 60 PHE CA C 56.927 0.185 1 640 60 60 PHE CB C 38.387 0.086 1 641 60 60 PHE CD1 C 134.367 0.019 1 642 60 60 PHE CD2 C 134.367 0.019 1 643 60 60 PHE CE1 C 131.029 0.007 1 644 60 60 PHE CE2 C 131.029 0.007 1 645 60 60 PHE CZ C 129.539 0.118 1 646 61 61 CYS H H 6.544 0.035 1 647 61 61 CYS HA H 5.545 0.019 1 648 61 61 CYS HB2 H 2.993 0.014 1 649 61 61 CYS HB3 H 2.993 0.014 1 650 61 61 CYS CA C 55.380 0.005 1 651 61 61 CYS CB C 48.244 0.043 1 652 61 61 CYS N N 118.529 0.000 1 653 62 62 ILE H H 9.224 0.016 1 654 62 62 ILE HA H 4.479 0.022 1 655 62 62 ILE HB H 1.716 0.028 1 656 62 62 ILE HG12 H 0.901 0.006 2 657 62 62 ILE HG13 H 1.230 0.015 2 658 62 62 ILE HG2 H 0.719 0.011 1 659 62 62 ILE HD1 H 0.688 0.013 1 660 62 62 ILE CA C 59.524 0.197 1 661 62 62 ILE CB C 41.898 0.012 1 662 62 62 ILE CG1 C 26.157 0.208 1 663 62 62 ILE CG2 C 17.431 0.046 1 664 62 62 ILE CD1 C 13.220 0.353 1 665 62 62 ILE N N 118.072 0.000 1 666 63 63 TYR H H 8.409 0.039 1 667 63 63 TYR HA H 3.924 0.011 1 668 63 63 TYR HB2 H 2.536 0.005 2 669 63 63 TYR HB3 H 2.770 0.014 2 670 63 63 TYR HD1 H 6.549 0.007 1 671 63 63 TYR HD2 H 6.549 0.007 1 672 63 63 TYR HE1 H 6.691 0.007 1 673 63 63 TYR HE2 H 6.691 0.007 1 674 63 63 TYR HH H 8.384 0.003 1 675 63 63 TYR C C 176.740 0.043 1 676 63 63 TYR CA C 58.832 0.135 1 677 63 63 TYR CB C 38.470 0.073 1 678 63 63 TYR CD1 C 133.021 0.012 1 679 63 63 TYR CD2 C 133.021 0.012 1 680 63 63 TYR CE1 C 118.176 0.006 1 681 63 63 TYR CE2 C 118.176 0.006 1 682 63 63 TYR N N 125.919 0.018 1 683 64 64 LYS H H 7.811 0.012 1 684 64 64 LYS HA H 4.155 0.013 1 685 64 64 LYS HB2 H 1.250 0.011 2 686 64 64 LYS HB3 H 1.425 0.018 2 687 64 64 LYS HG2 H 1.012 0.009 2 688 64 64 LYS HG3 H 1.151 0.007 2 689 64 64 LYS HD2 H 1.287 0.008 2 690 64 64 LYS HD3 H 1.464 0.012 2 691 64 64 LYS HE2 H 2.665 0.008 2 692 64 64 LYS HE3 H 2.715 0.015 2 693 64 64 LYS C C 174.120 0.016 1 694 64 64 LYS CA C 55.882 0.195 1 695 64 64 LYS CB C 35.891 0.226 1 696 64 64 LYS CG C 26.049 0.109 1 697 64 64 LYS CD C 29.531 0.071 1 698 64 64 LYS CE C 42.063 0.028 1 699 64 64 LYS N N 123.007 0.033 1 700 65 65 ARG H H 7.721 0.020 1 701 65 65 ARG HA H 4.519 0.019 1 702 65 65 ARG HB2 H 1.417 0.016 2 703 65 65 ARG HB3 H 1.615 0.030 2 704 65 65 ARG HG2 H 1.336 0.010 1 705 65 65 ARG HG3 H 1.336 0.010 1 706 65 65 ARG HD2 H 3.099 0.012 1 707 65 65 ARG HD3 H 3.099 0.012 1 708 65 65 ARG HE H 7.071 0.002 1 709 65 65 ARG C C 175.723 0.009 1 710 65 65 ARG CA C 54.883 0.047 1 711 65 65 ARG CB C 33.051 0.136 1 712 65 65 ARG CG C 26.416 0.189 1 713 65 65 ARG CD C 43.757 0.130 1 714 65 65 ARG N N 117.890 0.026 1 715 65 65 ARG NE N 85.378 0.001 1 716 66 66 CYS H H 8.549 0.012 1 717 66 66 CYS HA H 4.106 0.013 1 718 66 66 CYS HB2 H 2.307 0.009 2 719 66 66 CYS HB3 H 2.376 0.009 2 720 66 66 CYS C C 173.545 0.042 1 721 66 66 CYS CA C 60.587 0.108 1 722 66 66 CYS CB C 41.719 0.162 1 723 66 66 CYS N N 121.321 0.032 1 724 67 67 ARG H H 8.355 0.013 1 725 67 67 ARG HA H 4.258 0.009 1 726 67 67 ARG HB2 H 1.765 0.028 2 727 67 67 ARG HB3 H 1.885 0.010 2 728 67 67 ARG HD2 H 3.237 0.004 1 729 67 67 ARG HD3 H 3.237 0.004 1 730 67 67 ARG HE H 7.173 0.002 1 731 67 67 ARG C C 176.262 0.033 1 732 67 67 ARG CA C 55.377 0.087 1 733 67 67 ARG CB C 31.207 0.050 1 734 67 67 ARG CD C 43.577 0.004 1 735 67 67 ARG N N 118.731 0.076 1 736 67 67 ARG NE N 84.866 0.000 1 737 68 68 HIS H H 8.938 0.010 1 738 68 68 HIS HA H 4.269 0.022 1 739 68 68 HIS HB2 H 2.983 0.033 2 740 68 68 HIS HB3 H 3.113 0.048 2 741 68 68 HIS HD2 H 7.173 0.013 1 742 68 68 HIS C C 175.796 0.100 1 743 68 68 HIS CA C 56.743 0.055 1 744 68 68 HIS CB C 30.323 0.084 1 745 68 68 HIS CD2 C 118.424 0.003 1 746 68 68 HIS N N 124.601 0.006 1 747 69 69 PRO HA H 4.313 0.017 1 748 69 69 PRO HB2 H 1.321 0.016 2 749 69 69 PRO HB3 H 1.662 0.015 2 750 69 69 PRO HG2 H 1.021 0.027 2 751 69 69 PRO HG3 H 1.497 0.021 2 752 69 69 PRO HD2 H 2.461 0.017 2 753 69 69 PRO HD3 H 3.212 0.016 2 754 69 69 PRO C C 176.014 0.010 1 755 69 69 PRO CA C 63.798 0.092 1 756 69 69 PRO CB C 31.780 0.124 1 757 69 69 PRO CG C 26.484 0.132 1 758 69 69 PRO CD C 49.721 0.087 1 759 70 70 GLY H H 9.617 0.021 1 760 70 70 GLY HA2 H 3.738 0.020 2 761 70 70 GLY HA3 H 4.233 0.021 2 762 70 70 GLY C C 171.662 0.013 1 763 70 70 GLY CA C 43.551 0.071 1 764 70 70 GLY N N 111.835 0.000 1 765 71 71 GLU H H 7.734 0.016 1 766 71 71 GLU HA H 4.125 0.021 1 767 71 71 GLU HB2 H 1.772 0.023 2 768 71 71 GLU HB3 H 1.799 0.032 2 769 71 71 GLU HG2 H 2.040 0.017 2 770 71 71 GLU HG3 H 2.159 0.015 2 771 71 71 GLU C C 175.281 0.034 1 772 71 71 GLU CA C 55.721 0.091 1 773 71 71 GLU CB C 30.703 0.192 1 774 71 71 GLU CG C 35.612 0.002 1 775 71 71 GLU N N 115.958 0.015 1 776 72 72 LEU H H 8.287 0.010 1 777 72 72 LEU HA H 4.309 0.015 1 778 72 72 LEU HB2 H 0.749 0.019 2 779 72 72 LEU HB3 H 1.541 0.019 2 780 72 72 LEU HG H 1.005 0.012 1 781 72 72 LEU HD1 H 0.590 0.011 2 782 72 72 LEU HD2 H 0.480 0.014 2 783 72 72 LEU C C 174.886 0.051 1 784 72 72 LEU CA C 52.464 0.085 1 785 72 72 LEU CB C 43.417 0.057 1 786 72 72 LEU CG C 26.787 0.194 1 787 72 72 LEU CD1 C 26.553 0.046 2 788 72 72 LEU CD2 C 24.044 0.113 2 789 72 72 LEU N N 126.651 0.017 1 790 73 73 ARG H H 8.518 0.008 1 791 73 73 ARG HA H 3.821 0.010 1 792 73 73 ARG HB2 H 1.557 0.049 2 793 73 73 ARG HB3 H 1.614 0.018 2 794 73 73 ARG HG2 H 1.483 0.024 2 795 73 73 ARG HG3 H 1.532 0.026 2 796 73 73 ARG HD2 H 3.110 0.014 1 797 73 73 ARG HD3 H 3.110 0.014 1 798 73 73 ARG C C 177.349 0.026 1 799 73 73 ARG CA C 57.806 0.114 1 800 73 73 ARG CB C 29.237 0.071 1 801 73 73 ARG CG C 26.944 0.023 1 802 73 73 ARG CD C 43.207 0.187 1 803 73 73 ARG N N 129.184 0.031 1 804 74 74 ASN H H 8.875 0.016 1 805 74 74 ASN HA H 3.787 0.017 1 806 74 74 ASN HB2 H 0.965 0.020 2 807 74 74 ASN HB3 H 2.127 0.016 2 808 74 74 ASN HD21 H 7.309 0.003 1 809 74 74 ASN HD22 H 6.747 0.007 1 810 74 74 ASN C C 172.732 0.017 1 811 74 74 ASN CA C 55.203 0.060 1 812 74 74 ASN CB C 36.369 0.122 1 813 74 74 ASN N N 117.286 0.013 1 814 74 74 ASN ND2 N 116.262 0.002 1 815 75 75 GLY H H 7.641 0.028 1 816 75 75 GLY HA2 H 4.108 0.016 2 817 75 75 GLY HA3 H 4.325 0.017 2 818 75 75 GLY C C 172.022 0.033 1 819 75 75 GLY CA C 46.702 0.080 1 820 75 75 GLY N N 104.230 0.013 1 821 76 76 GLN H H 8.811 0.030 1 822 76 76 GLN HA H 4.731 0.013 1 823 76 76 GLN HB2 H 1.782 0.006 2 824 76 76 GLN HB3 H 1.886 0.010 2 825 76 76 GLN HG2 H 2.128 0.018 1 826 76 76 GLN HG3 H 2.128 0.018 1 827 76 76 GLN C C 173.560 0.031 1 828 76 76 GLN CA C 54.934 0.115 1 829 76 76 GLN CB C 32.426 0.304 1 830 76 76 GLN CG C 33.690 0.255 1 831 76 76 GLN N N 118.416 0.095 1 832 77 77 VAL H H 8.345 0.014 1 833 77 77 VAL HA H 4.305 0.014 1 834 77 77 VAL HB H 2.002 0.015 1 835 77 77 VAL HG1 H 0.982 0.014 2 836 77 77 VAL HG2 H 0.492 0.007 2 837 77 77 VAL C C 175.182 0.036 1 838 77 77 VAL CA C 61.456 0.168 1 839 77 77 VAL CB C 32.687 0.034 1 840 77 77 VAL CG1 C 21.197 0.169 1 841 77 77 VAL CG2 C 21.197 0.169 1 842 77 77 VAL N N 122.938 0.000 1 843 78 78 GLU H H 9.253 0.020 1 844 78 78 GLU HA H 4.420 0.022 1 845 78 78 GLU HB2 H 1.798 0.035 2 846 78 78 GLU HB3 H 1.817 0.015 2 847 78 78 GLU HG2 H 1.970 0.001 2 848 78 78 GLU HG3 H 2.058 0.012 2 849 78 78 GLU C C 174.669 0.063 1 850 78 78 GLU CA C 55.067 0.152 1 851 78 78 GLU CB C 30.017 0.064 1 852 78 78 GLU CG C 34.173 0.098 1 853 78 78 GLU N N 128.827 0.006 1 854 79 79 ILE H H 8.514 0.009 1 855 79 79 ILE HA H 4.051 0.020 1 856 79 79 ILE HB H 1.791 0.017 1 857 79 79 ILE HG12 H 1.379 0.015 1 858 79 79 ILE HG13 H 1.379 0.015 1 859 79 79 ILE HG2 H 0.677 0.009 1 860 79 79 ILE HD1 H 0.656 0.003 1 861 79 79 ILE C C 175.727 0.038 1 862 79 79 ILE CA C 60.489 0.146 1 863 79 79 ILE CB C 37.777 0.107 1 864 79 79 ILE CG1 C 27.136 0.169 1 865 79 79 ILE CG2 C 17.136 0.088 1 866 79 79 ILE CD1 C 13.128 0.164 1 867 79 79 ILE N N 127.924 0.056 1 868 80 80 LYS H H 7.886 0.052 1 869 80 80 LYS HA H 4.223 0.019 1 870 80 80 LYS HB2 H 1.895 0.013 1 871 80 80 LYS HB3 H 1.895 0.013 1 872 80 80 LYS HG2 H 1.324 0.009 2 873 80 80 LYS HG3 H 1.398 0.006 2 874 80 80 LYS HD2 H 1.546 0.011 1 875 80 80 LYS HD3 H 1.546 0.011 1 876 80 80 LYS HE2 H 2.793 0.009 2 877 80 80 LYS HE3 H 2.855 0.013 2 878 80 80 LYS C C 177.675 0.023 1 879 80 80 LYS CA C 57.994 0.071 1 880 80 80 LYS CB C 32.813 0.211 1 881 80 80 LYS CG C 24.905 0.118 1 882 80 80 LYS CD C 28.288 0.140 1 883 80 80 LYS CE C 41.975 0.006 1 884 80 80 LYS N N 127.024 0.014 1 885 81 81 THR H H 8.945 0.029 1 886 81 81 THR HA H 4.438 0.010 1 887 81 81 THR HB H 4.267 0.023 1 888 81 81 THR HG2 H 1.116 0.010 1 889 81 81 THR C C 173.258 0.026 1 890 81 81 THR CA C 60.253 0.149 1 891 81 81 THR CB C 69.838 0.100 1 892 81 81 THR CG2 C 22.295 0.046 1 893 81 81 THR N N 110.765 0.000 1 894 82 82 ASP H H 8.735 0.010 1 895 82 82 ASP HA H 4.464 0.015 1 896 82 82 ASP HB2 H 2.789 0.015 2 897 82 82 ASP HB3 H 3.007 0.012 2 898 82 82 ASP C C 175.130 0.010 1 899 82 82 ASP CA C 53.237 0.143 1 900 82 82 ASP CB C 41.279 0.081 1 901 82 82 ASP N N 123.205 0.100 1 902 83 83 LEU H H 7.936 0.022 1 903 83 83 LEU HA H 4.656 0.013 1 904 83 83 LEU HB2 H 1.649 0.019 2 905 83 83 LEU HB3 H 1.963 0.010 2 906 83 83 LEU HG H 1.660 0.007 1 907 83 83 LEU HD1 H 0.971 0.010 2 908 83 83 LEU HD2 H 0.875 0.009 2 909 83 83 LEU C C 175.809 0.047 1 910 83 83 LEU CA C 53.876 0.284 1 911 83 83 LEU CB C 40.719 0.142 1 912 83 83 LEU CG C 26.615 0.236 1 913 83 83 LEU CD1 C 26.130 0.082 2 914 83 83 LEU CD2 C 23.345 0.057 2 915 83 83 LEU N N 115.389 0.069 1 916 84 84 SER H H 7.918 0.019 1 917 84 84 SER HA H 4.248 0.018 1 918 84 84 SER HB2 H 3.739 0.019 1 919 84 84 SER HB3 H 3.739 0.019 1 920 84 84 SER HG H 4.626 0.009 1 921 84 84 SER C C 173.850 0.036 1 922 84 84 SER CA C 59.077 0.153 1 923 84 84 SER CB C 64.513 0.085 1 924 84 84 SER N N 113.132 0.040 1 925 85 85 PHE H H 8.165 0.020 1 926 85 85 PHE HA H 3.608 0.015 1 927 85 85 PHE HB2 H 2.497 0.018 2 928 85 85 PHE HB3 H 2.754 0.016 2 929 85 85 PHE HD1 H 6.711 0.013 1 930 85 85 PHE HD2 H 6.711 0.013 1 931 85 85 PHE HE1 H 7.346 0.009 1 932 85 85 PHE HE2 H 7.346 0.009 1 933 85 85 PHE C C 174.778 0.031 1 934 85 85 PHE CA C 59.728 0.142 1 935 85 85 PHE CB C 39.438 0.078 1 936 85 85 PHE CD1 C 131.477 0.014 1 937 85 85 PHE CD2 C 131.477 0.014 1 938 85 85 PHE CE1 C 131.458 0.043 1 939 85 85 PHE CE2 C 131.458 0.043 1 940 85 85 PHE N N 120.814 0.017 1 941 86 86 GLY H H 8.552 0.025 1 942 86 86 GLY HA2 H 3.024 0.022 2 943 86 86 GLY HA3 H 3.883 0.024 2 944 86 86 GLY C C 174.724 0.100 1 945 86 86 GLY CA C 44.285 0.057 1 946 86 86 GLY N N 117.362 0.035 1 947 87 87 SER H H 8.342 0.021 1 948 87 87 SER HA H 4.368 0.022 1 949 87 87 SER HB2 H 3.990 0.026 1 950 87 87 SER HB3 H 3.990 0.026 1 951 87 87 SER C C 172.419 0.062 1 952 87 87 SER CA C 59.328 0.211 1 953 87 87 SER CB C 64.480 0.287 1 954 87 87 SER N N 118.474 0.199 1 955 88 88 GLN H H 8.717 0.012 1 956 88 88 GLN HA H 5.557 0.019 1 957 88 88 GLN HB2 H 1.884 0.014 2 958 88 88 GLN HB3 H 1.985 0.013 2 959 88 88 GLN HG2 H 2.155 0.007 2 960 88 88 GLN HG3 H 2.212 0.012 2 961 88 88 GLN HE21 H 7.538 0.004 1 962 88 88 GLN HE22 H 6.800 0.011 1 963 88 88 GLN C C 175.546 0.003 1 964 88 88 GLN CA C 54.425 0.101 1 965 88 88 GLN CB C 33.074 0.361 1 966 88 88 GLN CG C 35.055 0.051 1 967 88 88 GLN N N 120.240 0.047 1 968 88 88 GLN NE2 N 111.986 0.007 1 969 89 89 ILE H H 8.816 0.025 1 970 89 89 ILE HA H 4.705 0.017 1 971 89 89 ILE HB H 1.159 0.014 1 972 89 89 ILE HG12 H 0.243 0.018 2 973 89 89 ILE HG13 H 0.424 0.004 2 974 89 89 ILE HG2 H 0.483 0.017 1 975 89 89 ILE HD1 H -0.617 0.014 1 976 89 89 ILE C C 173.612 0.022 1 977 89 89 ILE CA C 59.452 0.230 1 978 89 89 ILE CB C 40.363 0.161 1 979 89 89 ILE CG1 C 24.114 0.053 1 980 89 89 ILE CG2 C 18.761 0.153 1 981 89 89 ILE CD1 C 12.800 0.046 1 982 89 89 ILE N N 118.738 0.164 1 983 90 90 GLU H H 7.817 0.015 1 984 90 90 GLU HA H 4.798 0.018 1 985 90 90 GLU HB2 H 1.689 0.033 2 986 90 90 GLU HB3 H 1.917 0.014 2 987 90 90 GLU HG2 H 2.120 0.016 2 988 90 90 GLU HG3 H 2.133 0.040 2 989 90 90 GLU C C 173.835 0.036 1 990 90 90 GLU CA C 53.562 0.110 1 991 90 90 GLU CB C 32.984 0.111 1 992 90 90 GLU CG C 35.505 0.056 1 993 90 90 GLU N N 118.675 0.121 1 994 91 91 PHE H H 8.386 0.019 1 995 91 91 PHE HA H 5.407 0.015 1 996 91 91 PHE HB2 H 2.538 0.011 2 997 91 91 PHE HB3 H 2.774 0.020 2 998 91 91 PHE HD1 H 7.020 0.013 1 999 91 91 PHE HD2 H 7.020 0.013 1 1000 91 91 PHE HE1 H 6.681 0.021 1 1001 91 91 PHE HE2 H 6.681 0.021 1 1002 91 91 PHE HZ H 6.722 0.004 1 1003 91 91 PHE C C 174.500 0.035 1 1004 91 91 PHE CA C 54.933 0.107 1 1005 91 91 PHE CB C 43.212 0.122 1 1006 91 91 PHE CD1 C 132.173 0.031 1 1007 91 91 PHE CD2 C 132.173 0.031 1 1008 91 91 PHE CE1 C 130.653 0.006 1 1009 91 91 PHE CE2 C 130.653 0.006 1 1010 91 91 PHE CZ C 128.953 0.009 1 1011 91 91 PHE N N 121.520 0.088 1 1012 92 92 SER H H 8.255 0.027 1 1013 92 92 SER HA H 4.505 0.020 1 1014 92 92 SER HB2 H 3.775 0.020 1 1015 92 92 SER HB3 H 3.775 0.020 1 1016 92 92 SER HG H 4.645 0.002 1 1017 92 92 SER C C 172.679 0.028 1 1018 92 92 SER CA C 57.227 0.237 1 1019 92 92 SER CB C 65.615 0.080 1 1020 92 92 SER N N 112.731 0.040 1 1021 93 93 CYS H H 8.720 0.014 1 1022 93 93 CYS HA H 5.258 0.017 1 1023 93 93 CYS HB2 H 2.427 0.020 2 1024 93 93 CYS HB3 H 2.952 0.013 2 1025 93 93 CYS C C 175.000 0.007 1 1026 93 93 CYS CA C 53.561 0.146 1 1027 93 93 CYS CB C 41.138 0.173 1 1028 93 93 CYS N N 117.209 0.051 1 1029 94 94 SER H H 8.892 0.016 1 1030 94 94 SER HA H 4.285 0.018 1 1031 94 94 SER HB2 H 3.532 0.015 2 1032 94 94 SER HB3 H 3.962 0.023 2 1033 94 94 SER C C 172.524 0.058 1 1034 94 94 SER CA C 59.084 0.103 1 1035 94 94 SER CB C 64.052 0.166 1 1036 94 94 SER N N 119.836 0.022 1 1037 95 95 GLU H H 8.433 0.012 1 1038 95 95 GLU HA H 4.135 0.020 1 1039 95 95 GLU HB2 H 1.941 0.010 2 1040 95 95 GLU HB3 H 2.032 0.011 2 1041 95 95 GLU HG2 H 2.316 0.015 1 1042 95 95 GLU HG3 H 2.316 0.015 1 1043 95 95 GLU C C 177.352 0.040 1 1044 95 95 GLU CA C 58.512 0.068 1 1045 95 95 GLU CB C 29.154 0.086 1 1046 95 95 GLU CG C 35.339 0.003 1 1047 95 95 GLU N N 121.789 0.035 1 1048 96 96 GLY H H 8.883 0.013 1 1049 96 96 GLY HA2 H 3.415 0.019 2 1050 96 96 GLY HA3 H 4.155 0.016 2 1051 96 96 GLY C C 173.211 0.005 1 1052 96 96 GLY CA C 44.758 0.118 1 1053 96 96 GLY N N 112.824 0.010 1 1054 97 97 PHE H H 8.174 0.023 1 1055 97 97 PHE HA H 5.077 0.018 1 1056 97 97 PHE HB2 H 2.500 0.016 2 1057 97 97 PHE HB3 H 3.223 0.020 2 1058 97 97 PHE HD1 H 6.709 0.015 1 1059 97 97 PHE HD2 H 6.709 0.015 1 1060 97 97 PHE HE1 H 7.134 0.005 1 1061 97 97 PHE HE2 H 7.134 0.005 1 1062 97 97 PHE C C 174.316 0.000 1 1063 97 97 PHE CA C 56.636 0.076 1 1064 97 97 PHE CB C 42.176 0.018 1 1065 97 97 PHE CD1 C 131.645 0.001 1 1066 97 97 PHE CD2 C 131.645 0.001 1 1067 97 97 PHE CE1 C 131.357 0.005 1 1068 97 97 PHE CE2 C 131.357 0.005 1 1069 97 97 PHE N N 118.938 0.003 1 1070 98 98 PHE H H 9.716 0.021 1 1071 98 98 PHE HA H 4.848 0.018 1 1072 98 98 PHE HB2 H 2.871 0.042 2 1073 98 98 PHE HB3 H 2.904 0.024 2 1074 98 98 PHE HD1 H 7.010 0.021 1 1075 98 98 PHE HD2 H 7.010 0.021 1 1076 98 98 PHE HE1 H 7.179 0.018 1 1077 98 98 PHE HE2 H 7.179 0.018 1 1078 98 98 PHE C C 172.589 0.043 1 1079 98 98 PHE CA C 56.124 0.068 1 1080 98 98 PHE CB C 42.439 0.095 1 1081 98 98 PHE CD1 C 132.192 0.021 1 1082 98 98 PHE CD2 C 132.192 0.021 1 1083 98 98 PHE CE1 C 129.579 0.004 1 1084 98 98 PHE CE2 C 129.579 0.004 1 1085 98 98 PHE N N 120.959 0.143 1 1086 99 99 LEU H H 8.007 0.016 1 1087 99 99 LEU HA H 4.555 0.016 1 1088 99 99 LEU HB2 H 1.393 0.005 2 1089 99 99 LEU HB3 H 1.509 0.007 2 1090 99 99 LEU HG H 1.092 0.013 1 1091 99 99 LEU HD1 H 0.639 0.008 2 1092 99 99 LEU HD2 H 0.403 0.011 2 1093 99 99 LEU C C 176.383 0.012 1 1094 99 99 LEU CA C 56.691 0.246 1 1095 99 99 LEU CB C 43.877 0.084 1 1096 99 99 LEU CG C 28.407 0.066 1 1097 99 99 LEU CD1 C 26.667 0.130 2 1098 99 99 LEU CD2 C 25.585 0.111 2 1099 99 99 LEU N N 126.499 0.033 1 1100 100 100 ILE H H 9.130 0.026 1 1101 100 100 ILE HA H 4.220 0.021 1 1102 100 100 ILE HB H 1.719 0.021 1 1103 100 100 ILE HG12 H 1.051 0.017 2 1104 100 100 ILE HG13 H 1.322 0.006 2 1105 100 100 ILE HG2 H 0.809 0.016 1 1106 100 100 ILE HD1 H 0.702 0.011 1 1107 100 100 ILE C C 175.163 0.037 1 1108 100 100 ILE CA C 60.921 0.085 1 1109 100 100 ILE CB C 38.903 0.160 1 1110 100 100 ILE CG1 C 26.813 0.088 1 1111 100 100 ILE CG2 C 17.172 0.046 1 1112 100 100 ILE CD1 C 13.101 0.280 1 1113 100 100 ILE N N 128.132 0.000 1 1114 101 101 GLY H H 8.435 0.008 1 1115 101 101 GLY HA2 H 3.597 0.018 2 1116 101 101 GLY HA3 H 4.465 0.016 2 1117 101 101 GLY C C 172.022 0.042 1 1118 101 101 GLY CA C 43.160 0.127 1 1119 101 101 GLY N N 116.735 0.053 1 1120 102 102 SER H H 8.151 0.015 1 1121 102 102 SER HA H 4.452 0.019 1 1122 102 102 SER HB2 H 3.411 0.015 2 1123 102 102 SER HB3 H 3.787 0.024 2 1124 102 102 SER C C 174.304 0.034 1 1125 102 102 SER CA C 58.091 0.255 1 1126 102 102 SER CB C 64.072 0.068 1 1127 102 102 SER N N 115.896 0.093 1 1128 103 103 THR H H 8.212 0.011 1 1129 103 103 THR HA H 4.284 0.016 1 1130 103 103 THR HB H 4.539 0.014 1 1131 103 103 THR HG2 H 1.327 0.014 1 1132 103 103 THR C C 174.695 0.013 1 1133 103 103 THR CA C 63.473 0.123 1 1134 103 103 THR CB C 69.566 0.209 1 1135 103 103 THR CG2 C 23.130 0.009 1 1136 103 103 THR N N 111.563 0.006 1 1137 104 104 THR H H 7.569 0.032 1 1138 104 104 THR HA H 5.059 0.016 1 1139 104 104 THR HB H 3.987 0.013 1 1140 104 104 THR HG1 H 4.806 0.002 1 1141 104 104 THR HG2 H 1.076 0.010 1 1142 104 104 THR C C 173.788 0.068 1 1143 104 104 THR CA C 59.492 0.142 1 1144 104 104 THR CB C 73.287 0.130 1 1145 104 104 THR CG2 C 21.346 0.058 1 1146 104 104 THR N N 109.879 0.089 1 1147 105 105 SER H H 8.053 0.031 1 1148 105 105 SER HA H 4.557 0.020 1 1149 105 105 SER HB2 H 3.461 0.012 2 1150 105 105 SER HB3 H 3.881 0.019 2 1151 105 105 SER C C 171.988 0.069 1 1152 105 105 SER CA C 58.183 0.133 1 1153 105 105 SER CB C 64.708 0.067 1 1154 105 105 SER N N 114.354 0.027 1 1155 106 106 ARG H H 9.010 0.021 1 1156 106 106 ARG HA H 5.614 0.014 1 1157 106 106 ARG HB2 H 1.645 0.006 2 1158 106 106 ARG HB3 H 1.695 0.003 2 1159 106 106 ARG HG2 H 1.333 0.005 2 1160 106 106 ARG HG3 H 1.399 0.008 2 1161 106 106 ARG HD2 H 3.085 0.011 1 1162 106 106 ARG HD3 H 3.085 0.011 1 1163 106 106 ARG HE H 7.019 0.001 1 1164 106 106 ARG C C 175.034 0.033 1 1165 106 106 ARG CA C 54.340 0.170 1 1166 106 106 ARG CB C 34.523 0.007 1 1167 106 106 ARG CG C 27.647 0.124 1 1168 106 106 ARG CD C 43.432 0.156 1 1169 106 106 ARG N N 125.261 0.000 1 1170 106 106 ARG NE N 84.711 0.000 1 1171 107 107 CYS H H 8.388 0.037 1 1172 107 107 CYS HA H 3.898 0.022 1 1173 107 107 CYS HB2 H 1.624 0.019 2 1174 107 107 CYS HB3 H 2.618 0.014 2 1175 107 107 CYS C C 173.250 0.100 1 1176 107 107 CYS CA C 55.241 0.169 1 1177 107 107 CYS CB C 38.807 0.093 1 1178 107 107 CYS N N 126.172 0.084 1 1179 108 108 GLU H H 9.101 0.013 1 1180 108 108 GLU HA H 4.936 0.015 1 1181 108 108 GLU HB2 H 1.947 0.011 2 1182 108 108 GLU HB3 H 2.038 0.011 2 1183 108 108 GLU HG2 H 2.267 0.017 1 1184 108 108 GLU HG3 H 2.267 0.017 1 1185 108 108 GLU C C 174.763 0.044 1 1186 108 108 GLU CA C 54.154 0.170 1 1187 108 108 GLU CB C 33.696 0.296 1 1188 108 108 GLU CG C 34.454 0.119 1 1189 108 108 GLU N N 131.224 0.003 1 1190 109 109 VAL H H 8.360 0.011 1 1191 109 109 VAL HA H 3.879 0.014 1 1192 109 109 VAL HB H 1.858 0.011 1 1193 109 109 VAL HG1 H 0.696 0.008 2 1194 109 109 VAL HG2 H 0.790 0.010 2 1195 109 109 VAL C C 176.019 0.011 1 1196 109 109 VAL CA C 64.625 0.095 1 1197 109 109 VAL CB C 31.813 0.154 1 1198 109 109 VAL CG1 C 22.602 0.028 2 1199 109 109 VAL CG2 C 21.410 0.034 2 1200 109 109 VAL N N 119.886 0.002 1 1201 110 110 GLN H H 8.064 0.037 1 1202 110 110 GLN HA H 4.423 0.019 1 1203 110 110 GLN HB2 H 1.561 0.027 2 1204 110 110 GLN HB3 H 1.836 0.019 2 1205 110 110 GLN HG2 H 2.143 0.016 1 1206 110 110 GLN HG3 H 2.143 0.016 1 1207 110 110 GLN HE21 H 7.685 0.013 1 1208 110 110 GLN HE22 H 6.128 0.011 1 1209 110 110 GLN C C 175.079 0.024 1 1210 110 110 GLN CA C 54.573 0.183 1 1211 110 110 GLN CB C 30.495 0.116 1 1212 110 110 GLN CG C 33.314 0.070 1 1213 110 110 GLN N N 127.186 0.023 1 1214 110 110 GLN NE2 N 111.003 0.008 1 1215 111 111 ASP H H 8.777 0.009 1 1216 111 111 ASP HA H 4.110 0.021 1 1217 111 111 ASP HB2 H 2.614 0.015 2 1218 111 111 ASP HB3 H 2.781 0.017 2 1219 111 111 ASP C C 176.182 0.100 1 1220 111 111 ASP CA C 56.960 0.080 1 1221 111 111 ASP CB C 39.849 0.115 1 1222 111 111 ASP N N 123.649 0.031 1 1223 112 112 ARG H H 8.105 0.012 1 1224 112 112 ARG HA H 4.310 0.013 1 1225 112 112 ARG HB2 H 1.683 0.022 2 1226 112 112 ARG HB3 H 1.968 0.016 2 1227 112 112 ARG HG2 H 1.538 0.018 1 1228 112 112 ARG HG3 H 1.538 0.018 1 1229 112 112 ARG HD2 H 3.116 0.013 1 1230 112 112 ARG HD3 H 3.116 0.013 1 1231 112 112 ARG C C 175.665 0.032 1 1232 112 112 ARG CA C 56.093 0.113 1 1233 112 112 ARG CB C 29.863 0.034 1 1234 112 112 ARG CG C 27.104 0.039 1 1235 112 112 ARG CD C 43.403 0.015 1 1236 112 112 ARG N N 118.665 0.090 1 1237 113 113 GLY H H 7.738 0.018 1 1238 113 113 GLY HA2 H 3.958 0.062 2 1239 113 113 GLY HA3 H 4.005 0.028 2 1240 113 113 GLY C C 173.121 0.021 1 1241 113 113 GLY CA C 44.958 0.071 1 1242 113 113 GLY N N 109.329 0.030 1 1243 114 114 VAL H H 8.145 0.008 1 1244 114 114 VAL HA H 5.156 0.017 1 1245 114 114 VAL HB H 1.886 0.016 1 1246 114 114 VAL HG1 H 0.501 0.011 2 1247 114 114 VAL HG2 H 0.419 0.009 2 1248 114 114 VAL C C 175.522 0.031 1 1249 114 114 VAL CA C 58.967 0.094 1 1250 114 114 VAL CB C 34.582 0.100 1 1251 114 114 VAL CG1 C 22.614 0.150 2 1252 114 114 VAL CG2 C 19.223 0.034 2 1253 114 114 VAL N N 115.954 0.151 1 1254 115 115 GLY H H 8.880 0.028 1 1255 115 115 GLY HA2 H 3.709 0.013 2 1256 115 115 GLY HA3 H 3.857 0.011 2 1257 115 115 GLY C C 171.282 0.018 1 1258 115 115 GLY CA C 45.020 0.117 1 1259 115 115 GLY N N 109.920 0.039 1 1260 116 116 TRP H H 8.016 0.009 1 1261 116 116 TRP HA H 4.853 0.017 1 1262 116 116 TRP HB2 H 2.789 0.016 2 1263 116 116 TRP HB3 H 3.514 0.013 2 1264 116 116 TRP HD1 H 7.271 0.005 1 1265 116 116 TRP HE1 H 10.498 0.008 1 1266 116 116 TRP HE3 H 7.323 0.022 1 1267 116 116 TRP HZ2 H 7.162 0.009 1 1268 116 116 TRP HZ3 H 6.845 0.003 1 1269 116 116 TRP HH2 H 6.772 0.018 1 1270 116 116 TRP C C 168.169 0.029 1 1271 116 116 TRP CA C 56.456 0.209 1 1272 116 116 TRP CB C 30.025 0.040 1 1273 116 116 TRP CD1 C 126.793 0.002 1 1274 116 116 TRP CE3 C 121.014 0.004 1 1275 116 116 TRP CZ2 C 113.975 0.063 1 1276 116 116 TRP CZ3 C 122.930 0.002 1 1277 116 116 TRP CH2 C 123.874 0.003 1 1278 116 116 TRP N N 119.976 0.038 1 1279 116 116 TRP NE1 N 127.791 0.023 1 1280 117 117 SER H H 9.729 0.026 1 1281 117 117 SER HA H 3.965 0.010 1 1282 117 117 SER HB2 H 3.687 0.011 2 1283 117 117 SER HB3 H 3.857 0.005 2 1284 117 117 SER HG H 4.627 0.002 1 1285 117 117 SER C C 174.779 0.060 1 1286 117 117 SER CA C 60.426 0.016 1 1287 117 117 SER CB C 62.774 0.048 1 1288 117 117 SER N N 120.631 0.087 1 1289 118 118 HIS H H 7.979 0.029 1 1290 118 118 HIS HA H 5.341 0.012 1 1291 118 118 HIS HB2 H 3.132 0.016 2 1292 118 118 HIS HB3 H 3.358 0.013 2 1293 118 118 HIS C C 172.873 0.100 1 1294 118 118 HIS CA C 52.676 0.094 1 1295 118 118 HIS CB C 31.031 0.023 1 1296 118 118 HIS N N 117.853 0.026 1 1297 119 119 PRO HA H 4.580 0.026 1 1298 119 119 PRO HB2 H 2.013 0.011 2 1299 119 119 PRO HB3 H 2.249 0.023 2 1300 119 119 PRO HG2 H 1.816 0.013 2 1301 119 119 PRO HG3 H 2.031 0.010 2 1302 119 119 PRO HD2 H 3.778 0.038 2 1303 119 119 PRO HD3 H 3.865 0.029 2 1304 119 119 PRO CA C 61.705 0.159 1 1305 119 119 PRO CB C 32.669 0.107 1 1306 119 119 PRO CG C 26.518 0.029 1 1307 119 119 PRO CD C 50.913 0.053 1 1308 120 120 LEU H H 7.867 0.011 1 1309 120 120 LEU HA H 3.356 0.011 1 1310 120 120 LEU HB2 H 1.214 0.012 2 1311 120 120 LEU HB3 H 1.328 0.014 2 1312 120 120 LEU HG H 1.400 0.009 1 1313 120 120 LEU HD1 H 0.555 0.004 2 1314 120 120 LEU HD2 H 0.458 0.010 2 1315 120 120 LEU CA C 53.561 0.060 1 1316 120 120 LEU CB C 41.912 0.056 1 1317 120 120 LEU CG C 26.901 0.132 1 1318 120 120 LEU CD1 C 25.551 0.059 2 1319 120 120 LEU CD2 C 24.844 0.010 2 1320 120 120 LEU N N 119.267 0.073 1 1321 121 121 PRO HA H 4.595 0.011 1 1322 121 121 PRO HB2 H 1.658 0.002 2 1323 121 121 PRO HB3 H 2.003 0.048 2 1324 121 121 PRO HD2 H 2.041 0.007 2 1325 121 121 PRO HD3 H 2.188 0.011 2 1326 121 121 PRO C C 172.644 0.034 1 1327 121 121 PRO CA C 61.961 0.221 1 1328 121 121 PRO CB C 32.722 0.333 1 1329 121 121 PRO CD C 48.276 0.044 1 1330 122 122 GLN H H 7.965 0.046 1 1331 122 122 GLN HA H 4.382 0.015 1 1332 122 122 GLN HB2 H 1.783 0.010 2 1333 122 122 GLN HB3 H 1.919 0.010 2 1334 122 122 GLN HG2 H 2.174 0.014 1 1335 122 122 GLN HG3 H 2.174 0.014 1 1336 122 122 GLN HE21 H 7.340 0.020 1 1337 122 122 GLN HE22 H 6.618 0.007 1 1338 122 122 GLN C C 174.605 0.027 1 1339 122 122 GLN CA C 54.470 0.121 1 1340 122 122 GLN CB C 32.651 0.119 1 1341 122 122 GLN CG C 34.054 0.007 1 1342 122 122 GLN N N 112.708 1.436 1 1343 122 122 GLN NE2 N 111.375 0.003 1 1344 123 123 CYS H H 8.779 0.017 1 1345 123 123 CYS HA H 5.270 0.016 1 1346 123 123 CYS HB2 H 2.418 0.020 2 1347 123 123 CYS HB3 H 2.759 0.016 2 1348 123 123 CYS C C 174.166 0.100 1 1349 123 123 CYS CA C 53.750 0.161 1 1350 123 123 CYS CB C 40.053 0.094 1 1351 123 123 CYS N N 121.544 0.026 1 1352 124 124 GLU H H 9.098 0.030 1 1353 124 124 GLU HA H 4.804 0.016 1 1354 124 124 GLU HB2 H 1.468 0.014 2 1355 124 124 GLU HB3 H 1.664 0.017 2 1356 124 124 GLU HG2 H 2.197 0.009 2 1357 124 124 GLU HG3 H 2.284 0.005 2 1358 124 124 GLU C C 175.354 0.045 1 1359 124 124 GLU CA C 54.020 0.165 1 1360 124 124 GLU CB C 32.226 0.070 1 1361 124 124 GLU CG C 34.815 0.011 1 1362 124 124 GLU N N 125.854 0.007 1 1363 125 125 ILE H H 8.662 0.011 1 1364 125 125 ILE HA H 3.595 0.012 1 1365 125 125 ILE HB H 1.525 0.016 1 1366 125 125 ILE HG12 H 0.825 0.009 2 1367 125 125 ILE HG13 H 1.103 0.010 2 1368 125 125 ILE HG2 H 0.657 0.006 1 1369 125 125 ILE HD1 H 0.575 0.012 1 1370 125 125 ILE C C 175.619 0.026 1 1371 125 125 ILE CA C 62.278 0.124 1 1372 125 125 ILE CB C 38.866 0.102 1 1373 125 125 ILE CG1 C 28.519 0.145 1 1374 125 125 ILE CG2 C 16.962 0.019 1 1375 125 125 ILE CD1 C 13.414 0.114 1 1376 125 125 ILE N N 124.895 0.028 1 1377 126 126 LEU H H 7.828 0.028 1 1378 126 126 LEU HA H 4.190 0.012 1 1379 126 126 LEU HB2 H 1.282 0.020 1 1380 126 126 LEU HB3 H 1.282 0.020 1 1381 126 126 LEU HG H 1.260 0.040 1 1382 126 126 LEU HD1 H 0.625 0.016 2 1383 126 126 LEU HD2 H 0.661 0.012 2 1384 126 126 LEU C C 176.927 0.018 1 1385 126 126 LEU CA C 55.523 0.090 1 1386 126 126 LEU CB C 42.688 0.126 1 1387 126 126 LEU CG C 27.048 0.064 1 1388 126 126 LEU CD1 C 25.111 0.018 2 1389 126 126 LEU CD2 C 24.159 0.228 2 1390 126 126 LEU N N 126.535 0.062 1 1391 127 127 GLU H H 8.178 0.011 1 1392 127 127 GLU HA H 4.086 0.037 1 1393 127 127 GLU HB2 H 1.776 0.017 1 1394 127 127 GLU HB3 H 1.776 0.017 1 1395 127 127 GLU HG2 H 2.088 0.002 1 1396 127 127 GLU HG3 H 2.088 0.002 1 1397 127 127 GLU C C 176.214 0.100 1 1398 127 127 GLU CA C 56.646 0.184 1 1399 127 127 GLU CB C 29.974 0.139 1 1400 127 127 GLU CG C 35.691 0.100 1 1401 127 127 GLU N N 121.971 0.008 1 1402 128 128 HIS H H 8.333 0.008 1 1403 128 128 HIS HA H 4.496 0.002 1 1404 128 128 HIS HB2 H 3.043 0.002 1 1405 128 128 HIS HB3 H 3.043 0.002 1 1406 128 128 HIS CA C 55.467 0.100 1 1407 128 128 HIS CB C 28.976 0.100 1 1408 128 128 HIS N N 118.542 0.006 1 stop_ save_