data_7066 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the Cadmium metal-sensor CmtR from Mycobacterium tuberculosis ; _BMRB_accession_number 7066 _BMRB_flat_file_name bmr7066.str _Entry_type original _Submission_date 2006-04-10 _Accession_date 2006-04-12 _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 Banci L. . . 2 Bertini I. . . 3 Cantini F. . . 4 Ciofi-Baffoni S. . . 5 Cavet J. S. . 6 Dennison C. . . 7 Graham A. . . 8 Harvie D. R. . 9 Robinson N. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 497 "13C chemical shifts" 309 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-09-24 original author 'original release' 2008-07-07 update BMRB 'update entry citation' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structural analysis of cadmium sensing by winged helix repressor CmtR' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17599915 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banci L. . . 2 Bertini I. . . 3 Cantini F. . . 4 Ciofi-Baffoni S. . . 5 Cavet J. S. . 6 Dennison C. . . 7 Graham A. I. . 8 Harvie D. R. . 9 Robinson N. J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 282 _Journal_issue 41 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 30181 _Page_last 30188 _Year 2007 _Details . loop_ _Keyword cadmium NMR 'solution structure' SPINE 'Structural Genomics' 'Structural Proteomics in Europe' 'transcriptional repressor' stop_ save_ ################################## # Molecular system description # ################################## save_system_CmtR _Saveframe_category molecular_system _Mol_system_name 'CmtR, Cadmium-responsive transcriptional regulator (E.C.2.7.7.7)' _Abbreviation_common CmtR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CmtR chain A' $CmtR 'CmtR chain B' $CmtR 'CADMIUM (II) ION 1' $CD 'CADMIUM (II) ION 2' $CD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'other bound and free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'CmtR chain A' 1 'CmtR chain B' 2 'CADMIUM (II) ION 1' 2 'CADMIUM (II) ION 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CmtR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CmtR _Abbreviation_common CmtR _Molecular_mass . _Mol_thiol_state 'other bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; MLTCEMRESALARLGRALAD PTRCRILVALLDGVCYPGQL AAHLGLTRSNVSNHLSCLRG CGLVVATYEGRQVRYALADS HLARALGELVQVVLAVDTDQ PCVAERAASGEAVEMTGS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 THR 4 CYS 5 GLU 6 MET 7 ARG 8 GLU 9 SER 10 ALA 11 LEU 12 ALA 13 ARG 14 LEU 15 GLY 16 ARG 17 ALA 18 LEU 19 ALA 20 ASP 21 PRO 22 THR 23 ARG 24 CYS 25 ARG 26 ILE 27 LEU 28 VAL 29 ALA 30 LEU 31 LEU 32 ASP 33 GLY 34 VAL 35 CYS 36 TYR 37 PRO 38 GLY 39 GLN 40 LEU 41 ALA 42 ALA 43 HIS 44 LEU 45 GLY 46 LEU 47 THR 48 ARG 49 SER 50 ASN 51 VAL 52 SER 53 ASN 54 HIS 55 LEU 56 SER 57 CYS 58 LEU 59 ARG 60 GLY 61 CYS 62 GLY 63 LEU 64 VAL 65 VAL 66 ALA 67 THR 68 TYR 69 GLU 70 GLY 71 ARG 72 GLN 73 VAL 74 ARG 75 TYR 76 ALA 77 LEU 78 ALA 79 ASP 80 SER 81 HIS 82 LEU 83 ALA 84 ARG 85 ALA 86 LEU 87 GLY 88 GLU 89 LEU 90 VAL 91 GLN 92 VAL 93 VAL 94 LEU 95 ALA 96 VAL 97 ASP 98 THR 99 ASP 100 GLN 101 PRO 102 CYS 103 VAL 104 ALA 105 GLU 106 ARG 107 ALA 108 ALA 109 SER 110 GLY 111 GLU 112 ALA 113 VAL 114 GLU 115 MET 116 THR 117 GLY 118 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2JSC "Nmr Structure Of The Cadmium Metal-Sensor Cmtr From Mycobacterium Tuberculosis" 100.00 118 100.00 100.00 4.45e-76 DBJ BAH26291 "putative transcriptional regulatory protein [Mycobacterium bovis BCG str. Tokyo 172]" 100.00 118 100.00 100.00 4.45e-76 DBJ BAL65990 "transcriptional regulator [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 100.00 118 100.00 100.00 4.45e-76 DBJ BAQ06044 "transcriptional regulator [Mycobacterium tuberculosis str. Kurono]" 95.76 113 100.00 100.00 4.72e-72 DBJ GAA45697 "transcriptional regulatory protein [Mycobacterium tuberculosis NCGM2209]" 100.00 118 100.00 100.00 4.45e-76 EMBL CAD96870 "PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN [Mycobacterium bovis AF2122/97]" 100.00 118 100.00 100.00 4.45e-76 EMBL CAL71999 "Probable transcriptional regulatory protein [Mycobacterium bovis BCG str. Pasteur 1173P2]" 100.00 118 100.00 100.00 4.45e-76 EMBL CCC27076 "putative transcriptional regulatory protein [Mycobacterium africanum GM041182]" 100.00 118 100.00 100.00 4.45e-76 EMBL CCC44346 "putative transcriptional regulatory protein [Mycobacterium canettii CIPT 140010059]" 100.00 118 100.00 100.00 4.45e-76 EMBL CCC64589 "probable transcriptional regulatory protein [Mycobacterium bovis BCG str. Moreau RDJ]" 100.00 118 100.00 100.00 4.45e-76 GB AAK46327 "transcriptional regulator, ArsR family [Mycobacterium tuberculosis CDC1551]" 100.00 118 100.00 100.00 4.45e-76 GB ABQ73769 "ArsR family transcriptional regulator [Mycobacterium tuberculosis H37Ra]" 100.00 118 100.00 100.00 4.45e-76 GB ABR06361 "hypothetical transcriptional regulatory protein [Mycobacterium tuberculosis F11]" 100.00 118 100.00 100.00 4.45e-76 GB ACT25060 "transcriptional regulator [Mycobacterium tuberculosis KZN 1435]" 100.00 118 100.00 100.00 4.45e-76 GB AEB04132 "transcriptional regulator [Mycobacterium tuberculosis KZN 4207]" 100.00 118 100.00 100.00 4.45e-76 REF NP_216510 "HTH-type transcriptional regulator CmtR [Mycobacterium tuberculosis H37Rv]" 100.00 118 100.00 100.00 4.45e-76 REF NP_336513 "ArsR family transcriptional regulator [Mycobacterium tuberculosis CDC1551]" 100.00 118 100.00 100.00 4.45e-76 REF NP_855667 "transcriptional regulator [Mycobacterium bovis AF2122/97]" 100.00 118 100.00 100.00 4.45e-76 REF WP_003410018 "MULTISPECIES: ArsR family transcriptional regulator [Mycobacterium tuberculosis complex]" 100.00 118 100.00 100.00 4.45e-76 REF WP_003903707 "transcriptional regulator [Mycobacterium tuberculosis]" 77.12 91 98.90 100.00 2.30e-55 SP P67732 "RecName: Full=HTH-type transcriptional regulator CmtR [Mycobacterium bovis AF2122/97]" 100.00 118 100.00 100.00 4.45e-76 SP P9WMI8 "RecName: Full=HTH-type transcriptional regulator CmtR [Mycobacterium tuberculosis CDC1551]" 100.00 118 100.00 100.00 4.45e-76 SP P9WMI9 "RecName: Full=HTH-type transcriptional regulator CmtR [Mycobacterium tuberculosis H37Rv]" 100.00 118 100.00 100.00 4.45e-76 stop_ save_ ############# # Ligands # ############# save_CD _Saveframe_category ligand _Mol_type non-polymer _Name_common "CD (CADMIUM ION)" _BMRB_code . _PDB_code CD _Molecular_mass 112.411 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 21 08:58:59 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CD CD CD . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CmtR 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis 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 $CmtR 'recombinant technology' . . . . . 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 $CmtR 1 mM . 'phosphate buffer' 50 mM . NaCl 50 mM . DTT 3 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CmtR 1 mM [U-15N] 'phosphate buffer' 50 mM . NaCl 50 mM . DTT 3 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CmtR 1 mM '[U-15N; U-13C]' 'phosphate buffer' 50 mM . NaCl 50 mM . DTT 3 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.1 loop_ _Task processing stop_ _Details . save_ save_Xeasy _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Task 'data analysis' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.4 loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.1 loop_ _Task 'structure solution' stop_ _Details 'Guntert, P. et al.' save_ save_AMBER _Saveframe_category software _Name AMBER _Version 8.0 loop_ _Task refinement stop_ _Details 'Case, D.A. et al.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_3D_13C-separated_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_CCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name CCH-TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name CCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7 . pH pressure 1 . atm temperature 312 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label dioxane C 13 'methyl carbons' ppm 69.4 . indirect . . . 1.0 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . . $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '3D 15N-separated NOESY' HNCA HN(CO)CA CBCA(CO)NH HNCO '3D 13C-separated NOESY' CCH-TOCSY stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'CmtR chain A' _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 . 10 ALA HA H 4.071 0.02 . 2 . 10 ALA HB H 1.510 0.02 . 3 . 10 ALA CA C 54.983 0.3 . 4 . 10 ALA CB C 16.901 0.3 . 5 . 11 LEU H H 7.928 0.02 . 6 . 11 LEU HA H 3.866 0.02 . 7 . 11 LEU HB2 H 1.773 0.02 . 8 . 11 LEU HB3 H 1.773 0.02 . 9 . 11 LEU HD1 H 0.739 0.02 . 10 . 11 LEU C C 173.600 0.3 . 11 . 11 LEU CA C 58.207 0.3 . 12 . 11 LEU CB C 40.281 0.3 . 13 . 11 LEU CD1 C 23.866 0.3 . 14 . 11 LEU N N 116.250 0.2 . 15 . 12 ALA H H 7.804 0.02 . 16 . 12 ALA HA H 4.111 0.02 . 17 . 12 ALA HB H 1.573 0.02 . 18 . 12 ALA CA C 54.626 0.3 . 19 . 12 ALA CB C 17.604 0.3 . 20 . 12 ALA N N 120.821 0.2 . 21 . 13 ARG H H 7.739 0.02 . 22 . 13 ARG HA H 3.986 0.02 . 23 . 13 ARG HB2 H 2.010 0.02 . 24 . 13 ARG HB3 H 2.010 0.02 . 25 . 13 ARG HG2 H 1.637 0.02 . 26 . 13 ARG HG3 H 1.637 0.02 . 27 . 13 ARG CA C 59.235 0.3 . 28 . 13 ARG CB C 29.621 0.3 . 29 . 13 ARG CG C 27.411 0.3 . 30 . 13 ARG CD C 42.533 0.3 . 31 . 13 ARG N N 116.759 0.2 . 32 . 14 LEU H H 8.250 0.02 . 33 . 14 LEU HA H 4.037 0.02 . 34 . 14 LEU HD1 H 0.720 0.02 . 35 . 14 LEU HD2 H 0.819 0.02 . 36 . 14 LEU CA C 57.204 0.3 . 37 . 14 LEU CB C 40.170 0.3 . 38 . 14 LEU CG C 26.933 0.3 . 39 . 14 LEU CD1 C 23.486 0.3 . 40 . 14 LEU N N 119.483 0.2 . 41 . 15 GLY H H 8.925 0.02 . 42 . 15 GLY HA2 H 3.569 0.02 . 43 . 15 GLY HA3 H 3.832 0.02 . 44 . 15 GLY CA C 48.626 0.3 . 45 . 15 GLY N N 108.014 0.2 . 46 . 16 ARG H H 8.036 0.02 . 47 . 16 ARG HA H 3.844 0.02 . 48 . 16 ARG HB2 H 1.820 0.02 . 49 . 16 ARG HB3 H 1.820 0.02 . 50 . 16 ARG CA C 59.165 0.3 . 51 . 16 ARG CB C 29.362 0.3 . 52 . 16 ARG N N 117.700 0.2 . 53 . 17 ALA H H 7.212 0.02 . 54 . 17 ALA HA H 4.093 0.02 . 55 . 17 ALA HB H 1.391 0.02 . 56 . 17 ALA CA C 54.391 0.3 . 57 . 17 ALA CB C 18.330 0.3 . 58 . 17 ALA N N 120.246 0.2 . 59 . 18 LEU H H 8.021 0.02 . 60 . 18 LEU HA H 3.839 0.02 . 61 . 18 LEU HB2 H 1.788 0.02 . 62 . 18 LEU HB3 H 1.463 0.02 . 63 . 18 LEU HD1 H 0.653 0.02 . 64 . 18 LEU HD2 H 0.780 0.02 . 65 . 18 LEU CA C 55.876 0.3 . 66 . 18 LEU CB C 41.075 0.3 . 67 . 18 LEU CD1 C 24.443 0.3 . 68 . 18 LEU CD2 C 22.175 0.3 . 69 . 18 LEU N N 113.958 0.2 . 70 . 19 ALA H H 7.673 0.02 . 71 . 19 ALA HA H 4.141 0.02 . 72 . 19 ALA HB H 1.354 0.02 . 73 . 19 ALA CA C 51.970 0.3 . 74 . 19 ALA CB C 17.891 0.3 . 75 . 19 ALA N N 115.397 0.2 . 76 . 20 ASP H H 7.228 0.02 . 77 . 20 ASP HA H 5.111 0.02 . 78 . 20 ASP HB2 H 3.041 0.02 . 79 . 20 ASP HB3 H 2.659 0.02 . 80 . 20 ASP CA C 50.095 0.3 . 81 . 20 ASP CB C 42.745 0.3 . 82 . 20 ASP N N 121.215 0.2 . 83 . 21 PRO HA H 4.278 0.02 . 84 . 21 PRO HB2 H 2.337 0.02 . 85 . 21 PRO HB3 H 2.337 0.02 . 86 . 21 PRO HG2 H 2.143 0.02 . 87 . 21 PRO HG3 H 2.076 0.02 . 88 . 21 PRO HD2 H 4.125 0.02 . 89 . 21 PRO HD3 H 3.852 0.02 . 90 . 21 PRO CA C 64.781 0.3 . 91 . 21 PRO CB C 31.427 0.3 . 92 . 21 PRO CG C 26.690 0.3 . 93 . 21 PRO CD C 51.061 0.3 . 94 . 22 THR H H 7.785 0.02 . 95 . 22 THR HA H 3.802 0.02 . 96 . 22 THR HB H 4.699 0.02 . 97 . 22 THR HG2 H 0.649 0.02 . 98 . 22 THR CA C 66.500 0.3 . 99 . 22 THR CB C 69.202 0.3 . 100 . 22 THR CG2 C 21.383 0.3 . 101 . 22 THR N N 113.572 0.2 . 102 . 23 ARG H H 8.369 0.02 . 103 . 23 ARG HA H 3.589 0.02 . 104 . 23 ARG HB2 H 2.414 0.02 . 105 . 23 ARG HB3 H 2.414 0.02 . 106 . 23 ARG HG2 H 1.828 0.02 . 107 . 23 ARG HG3 H 1.828 0.02 . 108 . 23 ARG HD2 H 3.574 0.02 . 109 . 23 ARG HD3 H 3.574 0.02 . 110 . 23 ARG CA C 60.865 0.3 . 111 . 23 ARG CB C 29.831 0.3 . 112 . 23 ARG CG C 30.000 0.3 . 113 . 23 ARG CD C 43.582 0.3 . 114 . 23 ARG N N 122.440 0.2 . 115 . 24 CYS H H 8.759 0.02 . 116 . 24 CYS HA H 3.793 0.02 . 117 . 24 CYS HB2 H 3.349 0.02 . 118 . 24 CYS HB3 H 2.933 0.02 . 119 . 24 CYS CA C 62.670 0.3 . 120 . 24 CYS CB C 26.251 0.3 . 121 . 24 CYS N N 118.928 0.2 . 122 . 25 ARG H H 7.487 0.02 . 123 . 25 ARG HA H 3.875 0.02 . 124 . 25 ARG HB2 H 1.919 0.02 . 125 . 25 ARG HB3 H 1.818 0.02 . 126 . 25 ARG HG2 H 2.142 0.02 . 127 . 25 ARG HG3 H 2.142 0.02 . 128 . 25 ARG CA C 59.235 0.3 . 129 . 25 ARG CB C 30.386 0.3 . 130 . 25 ARG CG C 27.571 0.3 . 131 . 25 ARG N N 115.790 0.2 . 132 . 26 ILE H H 7.962 0.02 . 133 . 26 ILE HA H 3.515 0.02 . 134 . 26 ILE HB H 1.810 0.02 . 135 . 26 ILE HG12 H 1.768 0.02 . 136 . 26 ILE HG2 H 0.616 0.02 . 137 . 26 ILE HD1 H 0.614 0.02 . 138 . 26 ILE CA C 65.343 0.3 . 139 . 26 ILE CB C 37.216 0.3 . 140 . 26 ILE CG1 C 29.286 0.3 . 141 . 26 ILE CG2 C 16.240 0.3 . 142 . 26 ILE CD1 C 14.438 0.3 . 143 . 26 ILE N N 120.117 0.2 . 144 . 27 LEU H H 8.115 0.02 . 145 . 27 LEU HA H 3.830 0.02 . 146 . 27 LEU HB2 H 2.048 0.02 . 147 . 27 LEU HB3 H 2.048 0.02 . 148 . 27 LEU HG H 1.854 0.02 . 149 . 27 LEU HD1 H 0.725 0.02 . 150 . 27 LEU HD2 H 0.683 0.02 . 151 . 27 LEU CA C 58.141 0.3 . 152 . 27 LEU CB C 40.787 0.3 . 153 . 27 LEU CG C 25.520 0.3 . 154 . 27 LEU CD1 C 24.830 0.3 . 155 . 27 LEU CD2 C 22.781 0.3 . 156 . 27 LEU N N 118.973 0.2 . 157 . 28 VAL H H 7.859 0.02 . 158 . 28 VAL HA H 3.481 0.02 . 159 . 28 VAL HB H 2.040 0.02 . 160 . 28 VAL HG1 H 0.923 0.02 . 161 . 28 VAL HG2 H 0.944 0.02 . 162 . 28 VAL C C 174.413 0.3 . 163 . 28 VAL CA C 66.076 0.3 . 164 . 28 VAL CB C 30.892 0.3 . 165 . 28 VAL CG1 C 22.412 0.3 . 166 . 28 VAL CG2 C 21.084 0.3 . 167 . 28 VAL N N 116.323 0.2 . 168 . 29 ALA H H 7.950 0.02 . 169 . 29 ALA HA H 4.200 0.02 . 170 . 29 ALA HB H 1.444 0.02 . 171 . 29 ALA C C 171.681 0.3 . 172 . 29 ALA CA C 54.661 0.3 . 173 . 29 ALA CB C 17.316 0.3 . 174 . 29 ALA N N 123.107 0.2 . 175 . 30 LEU H H 8.351 0.02 . 176 . 30 LEU HA H 4.060 0.02 . 177 . 30 LEU HB2 H 2.366 0.02 . 178 . 30 LEU HB3 H 1.462 0.02 . 179 . 30 LEU HD2 H 0.875 0.02 . 180 . 30 LEU C C 169.451 0.3 . 181 . 30 LEU CA C 57.240 0.3 . 182 . 30 LEU CB C 41.071 0.3 . 183 . 30 LEU CG C 25.757 0.3 . 184 . 30 LEU CD1 C 24.759 0.3 . 185 . 30 LEU CD2 C 23.099 0.3 . 186 . 30 LEU N N 118.566 0.2 . 187 . 31 LEU H H 7.893 0.02 . 188 . 31 LEU HA H 3.987 0.02 . 189 . 31 LEU HB2 H 2.361 0.02 . 190 . 31 LEU HB3 H 1.478 0.02 . 191 . 31 LEU HG H 1.685 0.02 . 192 . 31 LEU HD1 H 0.885 0.02 . 193 . 31 LEU CA C 57.409 0.3 . 194 . 31 LEU CB C 41.145 0.3 . 195 . 31 LEU CG C 25.702 0.3 . 196 . 31 LEU CD1 C 24.765 0.3 . 197 . 31 LEU CD2 C 23.099 0.3 . 198 . 31 LEU N N 123.921 0.2 . 199 . 32 ASP H H 7.791 0.02 . 200 . 32 ASP HA H 4.618 0.02 . 201 . 32 ASP HB2 H 2.813 0.02 . 202 . 32 ASP HB3 H 2.813 0.02 . 203 . 32 ASP CA C 54.235 0.3 . 204 . 32 ASP CB C 40.494 0.3 . 205 . 32 ASP N N 118.185 0.2 . 206 . 33 GLY H H 7.728 0.02 . 207 . 33 GLY HA2 H 4.209 0.02 . 208 . 33 GLY HA3 H 3.664 0.02 . 209 . 33 GLY CA C 44.947 0.3 . 210 . 33 GLY N N 106.818 0.2 . 211 . 34 VAL H H 8.086 0.02 . 212 . 34 VAL HA H 3.883 0.02 . 213 . 34 VAL HB H 1.845 0.02 . 214 . 34 VAL HG1 H 0.625 0.02 . 215 . 34 VAL HG2 H 0.364 0.02 . 216 . 34 VAL CA C 61.810 0.3 . 217 . 34 VAL CB C 28.797 0.3 . 218 . 34 VAL CG1 C 21.024 0.3 . 219 . 34 VAL CG2 C 18.267 0.3 . 220 . 34 VAL N N 125.490 0.2 . 221 . 35 CYS H H 7.540 0.02 . 222 . 35 CYS HA H 3.895 0.02 . 223 . 35 CYS HB2 H 2.945 0.02 . 224 . 35 CYS HB3 H 2.945 0.02 . 225 . 35 CYS CA C 57.672 0.3 . 226 . 35 CYS CB C 30.330 0.3 . 227 . 35 CYS N N 116.782 0.2 . 228 . 36 TYR H H 7.370 0.02 . 229 . 36 TYR HA H 5.651 0.02 . 230 . 36 TYR HB2 H 3.452 0.02 . 231 . 36 TYR HB3 H 2.739 0.02 . 232 . 36 TYR HD1 H 6.733 0.02 . 233 . 36 TYR HD2 H 6.733 0.02 . 234 . 36 TYR HE1 H 7.370 0.02 . 235 . 36 TYR HE2 H 7.370 0.02 . 236 . 36 TYR C C 176.346 0.3 . 237 . 36 TYR CA C 54.235 0.3 . 238 . 36 TYR CB C 38.635 0.3 . 239 . 36 TYR N N 118.791 0.2 . 240 . 37 PRO HA H 4.402 0.02 . 241 . 37 PRO HB2 H 2.291 0.02 . 242 . 37 PRO HB3 H 1.816 0.02 . 243 . 37 PRO HG2 H 1.998 0.02 . 244 . 37 PRO HG3 H 1.998 0.02 . 245 . 37 PRO HD2 H 4.400 0.02 . 246 . 37 PRO HD3 H 4.290 0.02 . 247 . 37 PRO CA C 62.262 0.3 . 248 . 37 PRO CB C 31.487 0.3 . 249 . 37 PRO CG C 26.220 0.3 . 250 . 37 PRO CD C 50.136 0.3 . 251 . 39 GLN H H 7.199 0.02 . 252 . 39 GLN HA H 4.279 0.02 . 253 . 39 GLN HB2 H 2.277 0.02 . 254 . 39 GLN HB3 H 2.277 0.02 . 255 . 39 GLN HG2 H 2.678 0.02 . 256 . 39 GLN HG3 H 2.468 0.02 . 257 . 39 GLN HE21 H 6.929 0.02 . 258 . 39 GLN HE22 H 7.528 0.02 . 259 . 39 GLN CA C 57.672 0.3 . 260 . 39 GLN CB C 29.049 0.3 . 261 . 39 GLN CG C 33.135 0.3 . 262 . 39 GLN N N 122.462 0.2 . 263 . 39 GLN NE2 N 110.522 0.2 . 264 . 40 LEU H H 8.556 0.02 . 265 . 40 LEU HA H 3.826 0.02 . 266 . 40 LEU HB2 H 1.197 0.02 . 267 . 40 LEU HB3 H 1.989 0.02 . 268 . 40 LEU HG H 0.867 0.02 . 269 . 40 LEU HD1 H 0.630 0.02 . 270 . 40 LEU HD2 H 0.791 0.02 . 271 . 40 LEU CA C 57.823 0.3 . 272 . 40 LEU CB C 42.636 0.3 . 273 . 40 LEU CG C 26.439 0.3 . 274 . 40 LEU CD1 C 24.768 0.3 . 275 . 40 LEU CD2 C 22.773 0.3 . 276 . 40 LEU N N 121.455 0.2 . 277 . 41 ALA H H 8.106 0.02 . 278 . 41 ALA HA H 3.784 0.02 . 279 . 41 ALA HB H 1.468 0.02 . 280 . 41 ALA CA C 55.544 0.3 . 281 . 41 ALA CB C 16.495 0.3 . 282 . 41 ALA N N 120.174 0.2 . 283 . 42 ALA H H 7.443 0.02 . 284 . 42 ALA HA H 4.229 0.02 . 285 . 42 ALA HB H 1.557 0.02 . 286 . 42 ALA CA C 54.079 0.3 . 287 . 42 ALA CB C 17.401 0.3 . 288 . 42 ALA N N 118.652 0.2 . 289 . 43 HIS H H 8.654 0.02 . 290 . 43 HIS HA H 4.373 0.02 . 291 . 43 HIS HB2 H 3.294 0.02 . 292 . 43 HIS HB3 H 3.151 0.02 . 293 . 43 HIS HD2 H 6.619 0.02 . 294 . 43 HIS HE1 H 7.828 0.02 . 295 . 43 HIS C C 174.544 0.3 . 296 . 43 HIS CA C 58.565 0.3 . 297 . 43 HIS CB C 31.447 0.3 . 298 . 43 HIS N N 118.221 0.2 . 299 . 44 LEU H H 7.954 0.02 . 300 . 44 LEU HA H 4.309 0.02 . 301 . 44 LEU HB2 H 1.852 0.02 . 302 . 44 LEU HB3 H 1.439 0.02 . 303 . 44 LEU HG H 0.728 0.02 . 304 . 44 LEU HD1 H 0.824 0.02 . 305 . 44 LEU HD2 H 0.703 0.02 . 306 . 44 LEU C C 171.698 0.3 . 307 . 44 LEU CA C 53.610 0.3 . 308 . 44 LEU CB C 42.426 0.3 . 309 . 44 LEU CG C 26.263 0.3 . 310 . 44 LEU CD1 C 22.796 0.3 . 311 . 44 LEU N N 113.283 0.2 . 312 . 45 GLY H H 7.848 0.02 . 313 . 45 GLY HA2 H 3.951 0.02 . 314 . 45 GLY HA3 H 3.788 0.02 . 315 . 45 GLY CA C 46.257 0.3 . 316 . 45 GLY N N 110.422 0.2 . 317 . 46 LEU H H 8.034 0.02 . 318 . 46 LEU HA H 4.885 0.02 . 319 . 46 LEU HB2 H 1.649 0.02 . 320 . 46 LEU HB3 H 1.324 0.02 . 321 . 46 LEU HD1 H 0.711 0.02 . 322 . 46 LEU HD2 H 0.887 0.02 . 323 . 46 LEU CA C 51.706 0.3 . 324 . 46 LEU CB C 46.631 0.3 . 325 . 46 LEU CD1 C 25.623 0.3 . 326 . 46 LEU CD2 C 21.702 0.3 . 327 . 46 LEU N N 119.142 0.2 . 328 . 47 THR H H 8.433 0.02 . 329 . 47 THR HA H 4.489 0.02 . 330 . 47 THR HB H 4.904 0.02 . 331 . 47 THR HG2 H 1.388 0.02 . 332 . 47 THR CA C 60.209 0.3 . 333 . 47 THR CB C 70.024 0.3 . 334 . 47 THR CG2 C 21.115 0.3 . 335 . 47 THR N N 109.686 0.2 . 336 . 49 SER HA H 4.213 0.02 . 337 . 49 SER HB2 H 3.888 0.02 . 338 . 49 SER HB3 H 3.888 0.02 . 339 . 49 SER CA C 60.632 0.3 . 340 . 49 SER CB C 61.407 0.3 . 341 . 50 ASN H H 7.687 0.02 . 342 . 50 ASN HA H 4.609 0.02 . 343 . 50 ASN HB2 H 2.925 0.02 . 344 . 50 ASN HB3 H 2.925 0.02 . 345 . 50 ASN CA C 55.485 0.3 . 346 . 50 ASN CB C 38.223 0.3 . 347 . 50 ASN N N 121.305 0.2 . 348 . 51 VAL H H 8.222 0.02 . 349 . 51 VAL HA H 3.517 0.02 . 350 . 51 VAL HB H 2.143 0.02 . 351 . 51 VAL HG1 H 0.919 0.02 . 352 . 51 VAL HG2 H 0.936 0.02 . 353 . 51 VAL CA C 66.916 0.3 . 354 . 51 VAL CB C 30.378 0.3 . 355 . 51 VAL CG1 C 23.476 0.3 . 356 . 51 VAL CG2 C 20.740 0.3 . 357 . 51 VAL N N 118.185 0.2 . 358 . 52 SER H H 8.517 0.02 . 359 . 52 SER HA H 4.015 0.02 . 360 . 52 SER HB2 H 4.028 0.02 . 361 . 52 SER HB3 H 4.028 0.02 . 362 . 52 SER CA C 62.062 0.3 . 363 . 52 SER CB C 62.703 0.3 . 364 . 52 SER N N 115.350 0.2 . 365 . 53 ASN H H 8.049 0.02 . 366 . 53 ASN HA H 4.453 0.02 . 367 . 53 ASN HB2 H 2.917 0.02 . 368 . 53 ASN HB3 H 2.694 0.02 . 369 . 53 ASN HD21 H 7.467 0.02 . 370 . 53 ASN HD22 H 6.833 0.02 . 371 . 53 ASN CA C 55.733 0.3 . 372 . 53 ASN CB C 37.131 0.3 . 373 . 53 ASN N N 121.189 0.2 . 374 . 53 ASN ND2 N 111.873 0.2 . 375 . 54 HIS H H 7.729 0.02 . 376 . 54 HIS HA H 4.214 0.02 . 377 . 54 HIS HB2 H 2.877 0.02 . 378 . 54 HIS HB3 H 2.664 0.02 . 379 . 54 HIS HD2 H 6.984 0.02 . 380 . 54 HIS CA C 60.485 0.3 . 381 . 54 HIS CB C 31.009 0.3 . 382 . 54 HIS N N 119.309 0.2 . 383 . 55 LEU H H 8.878 0.02 . 384 . 55 LEU HA H 3.823 0.02 . 385 . 55 LEU HB2 H 1.816 0.02 . 386 . 55 LEU HB3 H 0.876 0.02 . 387 . 55 LEU HG H 1.463 0.02 . 388 . 55 LEU HD1 H 0.122 0.02 . 389 . 55 LEU HD2 H 0.140 0.02 . 390 . 55 LEU CA C 57.679 0.3 . 391 . 55 LEU CB C 40.322 0.3 . 392 . 55 LEU CG C 25.534 0.3 . 393 . 55 LEU CD1 C 24.391 0.3 . 394 . 55 LEU CD2 C 20.777 0.3 . 395 . 55 LEU N N 120.216 0.2 . 396 . 56 SER H H 8.170 0.02 . 397 . 56 SER HA H 4.027 0.02 . 398 . 56 SER HB3 H 4.095 0.02 . 399 . 56 SER CA C 61.717 0.3 . 400 . 56 SER CB C 62.034 0.3 . 401 . 56 SER N N 114.825 0.2 . 402 . 57 CYS H H 7.402 0.02 . 403 . 57 CYS HA H 4.210 0.02 . 404 . 57 CYS HB2 H 2.991 0.02 . 405 . 57 CYS HB3 H 2.991 0.02 . 406 . 57 CYS CA C 62.873 0.3 . 407 . 57 CYS CB C 26.756 0.3 . 408 . 57 CYS N N 124.310 0.2 . 409 . 58 LEU H H 8.660 0.02 . 410 . 58 LEU HA H 4.494 0.02 . 411 . 58 LEU HB2 H 1.934 0.02 . 412 . 58 LEU HB3 H 1.934 0.02 . 413 . 58 LEU HD1 H 0.866 0.02 . 414 . 58 LEU HD2 H 0.628 0.02 . 415 . 58 LEU CA C 57.898 0.3 . 416 . 58 LEU CB C 42.004 0.3 . 417 . 58 LEU CG C 27.224 0.3 . 418 . 58 LEU CD1 C 26.960 0.3 . 419 . 58 LEU CD2 C 25.902 0.3 . 420 . 58 LEU N N 123.421 0.2 . 421 . 59 ARG H H 8.807 0.02 . 422 . 59 ARG HA H 4.047 0.02 . 423 . 59 ARG HB2 H 2.121 0.02 . 424 . 59 ARG HB3 H 2.121 0.02 . 425 . 59 ARG HG2 H 1.858 0.02 . 426 . 59 ARG HG3 H 1.935 0.02 . 427 . 59 ARG HD2 H 3.337 0.02 . 428 . 59 ARG HD3 H 3.216 0.02 . 429 . 59 ARG CA C 58.056 0.3 . 430 . 59 ARG CB C 29.674 0.3 . 431 . 59 ARG CG C 26.541 0.3 . 432 . 59 ARG CD C 42.493 0.3 . 433 . 59 ARG N N 121.025 0.2 . 434 . 60 GLY H H 8.751 0.02 . 435 . 60 GLY HA2 H 4.737 0.02 . 436 . 60 GLY HA3 H 4.061 0.02 . 437 . 60 GLY CA C 47.390 0.3 . 438 . 60 GLY N N 111.728 0.2 . 439 . 61 CYS H H 7.892 0.02 . 440 . 61 CYS HA H 4.037 0.02 . 441 . 61 CYS HB2 H 3.018 0.02 . 442 . 61 CYS CA C 63.596 0.3 . 443 . 61 CYS CB C 30.455 0.3 . 444 . 61 CYS N N 116.423 0.2 . 445 . 62 GLY H H 7.794 0.02 . 446 . 62 GLY HA2 H 4.100 0.02 . 447 . 62 GLY CA C 45.351 0.3 . 448 . 62 GLY N N 104.591 0.2 . 449 . 63 LEU H H 7.945 0.02 . 450 . 63 LEU HA H 4.109 0.02 . 451 . 63 LEU HG H 1.747 0.02 . 452 . 63 LEU HD1 H 0.819 0.02 . 453 . 63 LEU CA C 56.937 0.3 . 454 . 63 LEU CB C 42.739 0.3 . 455 . 63 LEU CG C 27.835 0.3 . 456 . 63 LEU CD1 C 23.752 0.3 . 457 . 63 LEU N N 116.865 0.2 . 458 . 64 VAL H H 7.015 0.02 . 459 . 64 VAL HA H 5.096 0.02 . 460 . 64 VAL HB H 1.896 0.02 . 461 . 64 VAL HG1 H 0.780 0.02 . 462 . 64 VAL HG2 H 0.649 0.02 . 463 . 64 VAL CA C 57.125 0.3 . 464 . 64 VAL CB C 35.289 0.3 . 465 . 64 VAL CG1 C 21.682 0.3 . 466 . 64 VAL CG2 C 20.325 0.3 . 467 . 64 VAL N N 109.325 0.2 . 468 . 65 VAL H H 9.006 0.02 . 469 . 65 VAL HA H 4.516 0.02 . 470 . 65 VAL HB H 2.003 0.02 . 471 . 65 VAL HG1 H 0.864 0.02 . 472 . 65 VAL HG2 H 0.782 0.02 . 473 . 65 VAL C C 177.869 0.3 . 474 . 65 VAL CA C 59.076 0.3 . 475 . 65 VAL CB C 34.487 0.3 . 476 . 65 VAL CG1 C 20.681 0.3 . 477 . 65 VAL CG2 C 18.688 0.3 . 478 . 65 VAL N N 118.135 0.2 . 479 . 66 ALA H H 8.330 0.02 . 480 . 66 ALA HA H 4.682 0.02 . 481 . 66 ALA HB H 0.727 0.02 . 482 . 66 ALA CA C 49.314 0.3 . 483 . 66 ALA CB C 19.976 0.3 . 484 . 66 ALA N N 126.183 0.2 . 485 . 67 THR H H 8.642 0.02 . 486 . 67 THR HA H 4.407 0.02 . 487 . 67 THR HB H 3.922 0.02 . 488 . 67 THR HG2 H 1.072 0.02 . 489 . 67 THR CA C 60.054 0.3 . 490 . 67 THR CB C 70.456 0.3 . 491 . 67 THR CG2 C 20.674 0.3 . 492 . 67 THR N N 116.581 0.2 . 493 . 68 TYR H H 8.603 0.02 . 494 . 68 TYR HA H 4.771 0.02 . 495 . 68 TYR HB2 H 3.042 0.02 . 496 . 68 TYR HB3 H 2.806 0.02 . 497 . 68 TYR HD1 H 7.037 0.02 . 498 . 68 TYR HD2 H 7.037 0.02 . 499 . 68 TYR HE1 H 6.711 0.02 . 500 . 68 TYR HE2 H 6.711 0.02 . 501 . 68 TYR CA C 57.917 0.3 . 502 . 68 TYR CB C 38.573 0.3 . 503 . 68 TYR N N 123.000 0.2 . 504 . 69 GLU H H 8.680 0.02 . 505 . 69 GLU HA H 4.304 0.02 . 506 . 69 GLU HB2 H 2.058 0.02 . 507 . 69 GLU HB3 H 1.950 0.02 . 508 . 69 GLU HG2 H 2.182 0.02 . 509 . 69 GLU HG3 H 2.182 0.02 . 510 . 69 GLU CA C 54.225 0.3 . 511 . 69 GLU CB C 29.866 0.3 . 512 . 69 GLU CG C 35.477 0.3 . 513 . 69 GLU N N 125.871 0.2 . 514 . 71 ARG HA H 4.343 0.02 . 515 . 71 ARG HB2 H 1.695 0.02 . 516 . 71 ARG HB3 H 1.695 0.02 . 517 . 71 ARG HG2 H 1.445 0.02 . 518 . 71 ARG HG3 H 1.445 0.02 . 519 . 71 ARG HD2 H 3.015 0.02 . 520 . 71 ARG HD3 H 3.015 0.02 . 521 . 71 ARG CA C 55.526 0.3 . 522 . 71 ARG CB C 28.294 0.3 . 523 . 71 ARG CG C 24.004 0.3 . 524 . 71 ARG CD C 41.370 0.3 . 525 . 72 GLN H H 7.903 0.02 . 526 . 72 GLN HA H 4.668 0.02 . 527 . 72 GLN HB2 H 2.222 0.02 . 528 . 72 GLN HB3 H 2.181 0.02 . 529 . 72 GLN HG2 H 2.302 0.02 . 530 . 72 GLN HG3 H 2.302 0.02 . 531 . 72 GLN HE21 H 7.624 0.02 . 532 . 72 GLN HE22 H 6.753 0.02 . 533 . 72 GLN CA C 54.079 0.3 . 534 . 72 GLN CB C 30.438 0.3 . 535 . 72 GLN CG C 33.272 0.3 . 536 . 72 GLN N N 118.437 0.2 . 537 . 72 GLN NE2 N 112.666 0.2 . 538 . 73 VAL H H 8.224 0.02 . 539 . 73 VAL HA H 4.247 0.02 . 540 . 73 VAL HB H 1.783 0.02 . 541 . 73 VAL HG1 H 0.529 0.02 . 542 . 73 VAL CA C 60.887 0.3 . 543 . 73 VAL CB C 32.284 0.3 . 544 . 73 VAL CG1 C 20.954 0.3 . 545 . 73 VAL CG2 C 20.115 0.3 . 546 . 73 VAL N N 124.045 0.2 . 547 . 74 ARG H H 8.429 0.02 . 548 . 74 ARG HA H 4.460 0.02 . 549 . 74 ARG HB2 H 1.461 0.02 . 550 . 74 ARG HB3 H 1.356 0.02 . 551 . 74 ARG HG2 H 1.235 0.02 . 552 . 74 ARG HG3 H 1.037 0.02 . 553 . 74 ARG HD2 H 3.037 0.02 . 554 . 74 ARG HD3 H 2.975 0.02 . 555 . 74 ARG CA C 53.580 0.3 . 556 . 74 ARG CB C 32.423 0.3 . 557 . 74 ARG CG C 26.543 0.3 . 558 . 74 ARG CD C 42.777 0.3 . 559 . 74 ARG N N 124.995 0.2 . 560 . 75 TYR H H 8.620 0.02 . 561 . 75 TYR HA H 5.206 0.02 . 562 . 75 TYR HB2 H 2.539 0.02 . 563 . 75 TYR HB3 H 2.486 0.02 . 564 . 75 TYR HD1 H 6.829 0.02 . 565 . 75 TYR HD2 H 6.829 0.02 . 566 . 75 TYR HE1 H 6.465 0.02 . 567 . 75 TYR HE2 H 6.465 0.02 . 568 . 75 TYR CA C 57.025 0.3 . 569 . 75 TYR CB C 41.422 0.3 . 570 . 75 TYR N N 123.174 0.2 . 571 . 76 ALA H H 8.388 0.02 . 572 . 76 ALA HA H 4.626 0.02 . 573 . 76 ALA HB H 1.275 0.02 . 574 . 76 ALA CA C 49.703 0.3 . 575 . 76 ALA CB C 22.037 0.3 . 576 . 76 ALA N N 119.585 0.2 . 577 . 77 LEU H H 8.678 0.02 . 578 . 77 LEU HA H 4.485 0.02 . 579 . 77 LEU HB2 H 1.859 0.02 . 580 . 77 LEU HB3 H 1.301 0.02 . 581 . 77 LEU HD1 H 0.895 0.02 . 582 . 77 LEU CA C 55.045 0.3 . 583 . 77 LEU CB C 41.596 0.3 . 584 . 77 LEU CD1 C 25.192 0.3 . 585 . 77 LEU CD2 C 23.074 0.3 . 586 . 77 LEU N N 120.015 0.2 . 587 . 78 ALA H H 7.854 0.02 . 588 . 78 ALA HA H 3.856 0.02 . 589 . 78 ALA HB H 1.345 0.02 . 590 . 78 ALA CA C 54.938 0.3 . 591 . 78 ALA CB C 19.324 0.3 . 592 . 78 ALA N N 120.103 0.2 . 593 . 79 ASP H H 6.974 0.02 . 594 . 79 ASP HA H 4.836 0.02 . 595 . 79 ASP HB2 H 3.020 0.02 . 596 . 79 ASP HB3 H 2.764 0.02 . 597 . 79 ASP CA C 52.288 0.3 . 598 . 79 ASP CB C 44.135 0.3 . 599 . 79 ASP N N 111.422 0.2 . 600 . 81 HIS H H 8.200 0.02 . 601 . 81 HIS HA H 4.004 0.02 . 602 . 81 HIS HB2 H 3.511 0.02 . 603 . 81 HIS HB3 H 3.420 0.02 . 604 . 81 HIS HD2 H 7.621 0.02 . 605 . 81 HIS HE1 H 8.441 0.02 . 606 . 81 HIS CA C 58.166 0.3 . 607 . 81 HIS CB C 26.447 0.3 . 608 . 81 HIS N N 122.331 0.2 . 609 . 82 LEU H H 8.805 0.02 . 610 . 82 LEU HA H 3.979 0.02 . 611 . 82 LEU HB2 H 2.145 0.02 . 612 . 82 LEU HB3 H 1.670 0.02 . 613 . 82 LEU HG H 1.132 0.02 . 614 . 82 LEU HD1 H 0.831 0.02 . 615 . 82 LEU HD2 H 1.110 0.02 . 616 . 82 LEU CA C 57.201 0.3 . 617 . 82 LEU CB C 41.010 0.3 . 618 . 82 LEU CG C 26.965 0.3 . 619 . 82 LEU CD1 C 22.911 0.3 . 620 . 82 LEU CD2 C 22.998 0.3 . 621 . 82 LEU N N 122.289 0.2 . 622 . 83 ALA H H 7.457 0.02 . 623 . 83 ALA HA H 3.958 0.02 . 624 . 83 ALA HB H 1.480 0.02 . 625 . 83 ALA CA C 55.173 0.3 . 626 . 83 ALA CB C 17.234 0.3 . 627 . 83 ALA N N 119.576 0.2 . 628 . 84 ARG H H 8.192 0.02 . 629 . 84 ARG HA H 4.042 0.02 . 630 . 84 ARG HB2 H 1.945 0.02 . 631 . 84 ARG HB3 H 1.945 0.02 . 632 . 84 ARG HG2 H 1.810 0.02 . 633 . 84 ARG HG3 H 1.810 0.02 . 634 . 84 ARG HD2 H 3.153 0.02 . 635 . 84 ARG HD3 H 3.153 0.02 . 636 . 84 ARG CA C 58.650 0.3 . 637 . 84 ARG CB C 29.024 0.3 . 638 . 84 ARG CG C 27.280 0.3 . 639 . 84 ARG CD C 42.488 0.3 . 640 . 84 ARG N N 118.386 0.2 . 641 . 85 ALA H H 8.753 0.02 . 642 . 85 ALA HA H 3.935 0.02 . 643 . 85 ALA HB H 1.600 0.02 . 644 . 85 ALA CA C 55.052 0.3 . 645 . 85 ALA CB C 18.624 0.3 . 646 . 85 ALA N N 120.065 0.2 . 647 . 86 LEU H H 8.547 0.02 . 648 . 86 LEU HA H 3.780 0.02 . 649 . 86 LEU HB2 H 1.945 0.02 . 650 . 86 LEU HB3 H 1.867 0.02 . 651 . 86 LEU HG H 1.517 0.02 . 652 . 86 LEU HD1 H 0.866 0.02 . 653 . 86 LEU HD2 H 0.730 0.02 . 654 . 86 LEU CA C 57.961 0.3 . 655 . 86 LEU CB C 41.396 0.3 . 656 . 86 LEU CD1 C 23.535 0.3 . 657 . 86 LEU N N 118.120 0.2 . 658 . 87 GLY H H 7.989 0.02 . 659 . 87 GLY HA2 H 3.762 0.02 . 660 . 87 GLY HA3 H 3.967 0.02 . 661 . 87 GLY CA C 46.328 0.3 . 662 . 87 GLY N N 103.953 0.2 . 663 . 88 GLU H H 7.494 0.02 . 664 . 88 GLU HA H 4.123 0.02 . 665 . 88 GLU HG2 H 2.729 0.02 . 666 . 88 GLU HG3 H 2.463 0.02 . 667 . 88 GLU CA C 57.985 0.3 . 668 . 88 GLU CB C 29.233 0.3 . 669 . 88 GLU CG C 36.253 0.3 . 670 . 88 GLU N N 119.530 0.2 . 671 . 89 LEU H H 8.764 0.02 . 672 . 89 LEU HA H 3.993 0.02 . 673 . 89 LEU HB2 H 1.978 0.02 . 674 . 89 LEU HB3 H 1.978 0.02 . 675 . 89 LEU HG H 1.285 0.02 . 676 . 89 LEU HD1 H 0.784 0.02 . 677 . 89 LEU CA C 57.143 0.3 . 678 . 89 LEU CB C 41.050 0.3 . 679 . 89 LEU CG C 25.756 0.3 . 680 . 89 LEU CD1 C 23.080 0.3 . 681 . 89 LEU N N 120.025 0.2 . 682 . 90 VAL H H 7.789 0.02 . 683 . 90 VAL HA H 4.028 0.02 . 684 . 90 VAL HB H 2.374 0.02 . 685 . 90 VAL HG1 H 1.020 0.02 . 686 . 90 VAL HG2 H 0.991 0.02 . 687 . 90 VAL CA C 63.606 0.3 . 688 . 90 VAL CB C 30.382 0.3 . 689 . 90 VAL CG1 C 20.395 0.3 . 690 . 90 VAL CG2 C 18.304 0.3 . 691 . 90 VAL N N 109.288 0.2 . 692 . 91 GLN H H 7.356 0.02 . 693 . 91 GLN HA H 4.224 0.02 . 694 . 91 GLN HB3 H 2.134 0.02 . 695 . 91 GLN HG2 H 2.223 0.02 . 696 . 91 GLN HG3 H 1.952 0.02 . 697 . 91 GLN HE21 H 6.774 0.02 . 698 . 91 GLN HE22 H 7.215 0.02 . 699 . 91 GLN CA C 54.782 0.3 . 700 . 91 GLN CB C 29.936 0.3 . 701 . 91 GLN CG C 33.795 0.3 . 702 . 91 GLN N N 117.106 0.2 . 703 . 91 GLN NE2 N 111.531 0.2 . 704 . 92 VAL H H 7.026 0.02 . 705 . 92 VAL HA H 4.025 0.02 . 706 . 92 VAL HB H 2.082 0.02 . 707 . 92 VAL HG1 H 0.838 0.02 . 708 . 92 VAL HG2 H 1.112 0.02 . 709 . 92 VAL CA C 62.906 0.3 . 710 . 92 VAL CB C 31.437 0.3 . 711 . 92 VAL CG1 C 20.326 0.3 . 712 . 92 VAL CG2 C 18.732 0.3 . 713 . 92 VAL N N 119.714 0.2 . 714 . 93 VAL H H 8.586 0.02 . 715 . 93 VAL HA H 4.119 0.02 . 716 . 93 VAL HB H 2.147 0.02 . 717 . 93 VAL HG1 H 0.933 0.02 . 718 . 93 VAL HG2 H 1.020 0.02 . 719 . 93 VAL CA C 61.051 0.3 . 720 . 93 VAL CB C 32.162 0.3 . 721 . 93 VAL CG1 C 20.365 0.3 . 722 . 93 VAL CG2 C 19.709 0.3 . 723 . 93 VAL N N 130.318 0.2 . 724 . 94 LEU H H 8.464 0.02 . 725 . 94 LEU HA H 4.499 0.02 . 726 . 94 LEU HD1 H 0.783 0.02 . 727 . 94 LEU CA C 53.460 0.3 . 728 . 94 LEU CB C 41.085 0.3 . 729 . 94 LEU CD1 C 26.750 0.3 . 730 . 94 LEU N N 125.243 0.2 . 731 . 95 ALA H H 8.761 0.02 . 732 . 95 ALA HA H 4.380 0.02 . 733 . 95 ALA HB H 1.410 0.02 . 734 . 95 ALA CA C 51.502 0.3 . 735 . 95 ALA CB C 18.227 0.3 . 736 . 95 ALA N N 124.567 0.2 . 737 . 96 VAL HA H 4.225 0.02 . 738 . 96 VAL HB H 1.914 0.02 . 739 . 96 VAL HG1 H 0.926 0.02 . 740 . 96 VAL HG2 H 0.806 0.02 . 741 . 96 VAL CA C 59.119 0.3 . 742 . 96 VAL CB C 33.890 0.3 . 743 . 96 VAL CG1 C 20.199 0.3 . 744 . 96 VAL CG2 C 19.170 0.3 . 745 . 97 ASP H H 8.500 0.02 . 746 . 97 ASP HA H 4.783 0.02 . 747 . 97 ASP HB2 H 2.860 0.02 . 748 . 97 ASP HB3 H 2.682 0.02 . 749 . 97 ASP CA C 53.261 0.3 . 750 . 97 ASP CB C 40.853 0.3 . 751 . 97 ASP N N 124.677 0.2 . 752 . 98 THR H H 8.372 0.02 . 753 . 98 THR HA H 4.154 0.02 . 754 . 98 THR HB H 4.392 0.02 . 755 . 98 THR HG2 H 1.283 0.02 . 756 . 98 THR CA C 62.886 0.3 . 757 . 98 THR CB C 68.294 0.3 . 758 . 98 THR CG2 C 21.147 0.3 . 759 . 98 THR N N 114.323 0.2 . 760 . 99 ASP H H 8.433 0.02 . 761 . 99 ASP HA H 4.656 0.02 . 762 . 99 ASP HB2 H 2.726 0.02 . 763 . 99 ASP HB3 H 2.726 0.02 . 764 . 99 ASP CA C 53.934 0.3 . 765 . 99 ASP CB C 39.924 0.3 . 766 . 99 ASP N N 120.015 0.2 . 767 . 100 GLN H H 7.594 0.02 . 768 . 100 GLN HA H 4.684 0.02 . 769 . 100 GLN HB2 H 2.174 0.02 . 770 . 100 GLN HB3 H 1.981 0.02 . 771 . 100 GLN HG2 H 2.395 0.02 . 772 . 100 GLN HG3 H 2.395 0.02 . 773 . 100 GLN HE21 H 6.846 0.02 . 774 . 100 GLN HE22 H 7.708 0.02 . 775 . 100 GLN CA C 52.204 0.3 . 776 . 100 GLN CB C 28.223 0.3 . 777 . 100 GLN CG C 32.923 0.3 . 778 . 100 GLN N N 120.015 0.2 . 779 . 100 GLN NE2 N 113.158 0.2 . 780 . 101 PRO HB2 H 2.270 0.02 . 781 . 101 PRO HB3 H 1.800 0.02 . 782 . 101 PRO HG2 H 1.970 0.02 . 783 . 101 PRO HG3 H 1.970 0.02 . 784 . 101 PRO CA C 62.200 0.3 . 785 . 101 PRO CB C 31.480 0.3 . 786 . 102 CYS H H 8.378 0.02 . 787 . 102 CYS HA H 4.409 0.02 . 788 . 102 CYS HB2 H 2.928 0.02 . 789 . 102 CYS HB3 H 2.928 0.02 . 790 . 102 CYS CA C 59.658 0.3 . 791 . 102 CYS N N 123.263 0.2 . 792 . 103 VAL HA H 4.078 0.02 . 793 . 103 VAL HB H 2.197 0.02 . 794 . 103 VAL HG1 H 1.138 0.02 . 795 . 103 VAL HG2 H 0.947 0.02 . 796 . 103 VAL CA C 62.848 0.3 . 797 . 103 VAL CB C 29.495 0.3 . 798 . 103 VAL CG1 C 20.830 0.3 . 799 . 103 VAL CG2 C 18.683 0.3 . 800 . 104 ALA H H 8.341 0.02 . 801 . 104 ALA HA H 4.262 0.02 . 802 . 104 ALA HB H 1.374 0.02 . 803 . 104 ALA CA C 52.751 0.3 . 804 . 104 ALA CB C 18.226 0.3 . 805 . 104 ALA N N 126.576 0.2 . 806 . 105 GLU H H 8.099 0.02 . 807 . 105 GLU HA H 4.228 0.02 . 808 . 105 GLU HG2 H 2.528 0.02 . 809 . 105 GLU HG3 H 2.281 0.02 . 810 . 105 GLU CA C 56.716 0.3 . 811 . 105 GLU CB C 28.990 0.3 . 812 . 105 GLU CG C 36.208 0.3 . 813 . 105 GLU N N 120.026 0.2 . 814 . 106 ARG H H 7.992 0.02 . 815 . 106 ARG HA H 4.262 0.02 . 816 . 106 ARG HB2 H 1.798 0.02 . 817 . 106 ARG HB3 H 1.798 0.02 . 818 . 106 ARG HG2 H 1.668 0.02 . 819 . 106 ARG HG3 H 1.668 0.02 . 820 . 106 ARG HD2 H 3.204 0.02 . 821 . 106 ARG HD3 H 3.204 0.02 . 822 . 106 ARG CA C 55.893 0.3 . 823 . 106 ARG CB C 29.563 0.3 . 824 . 106 ARG CG C 26.506 0.3 . 825 . 106 ARG CD C 42.794 0.3 . 826 . 106 ARG N N 120.418 0.2 . 827 . 107 ALA H H 8.125 0.02 . 828 . 107 ALA HA H 4.275 0.02 . 829 . 107 ALA HB H 1.415 0.02 . 830 . 107 ALA CA C 52.134 0.3 . 831 . 107 ALA CB C 18.217 0.3 . 832 . 107 ALA N N 124.386 0.2 . 833 . 108 ALA H H 8.153 0.02 . 834 . 108 ALA HA H 4.316 0.02 . 835 . 108 ALA HB H 1.404 0.02 . 836 . 108 ALA CA C 52.134 0.3 . 837 . 108 ALA CB C 18.265 0.3 . 838 . 108 ALA N N 122.961 0.2 . 839 . 109 SER H H 8.134 0.02 . 840 . 109 SER HA H 4.451 0.02 . 841 . 109 SER HB2 H 3.927 0.02 . 842 . 109 SER HB3 H 3.927 0.02 . 843 . 109 SER CA C 57.869 0.3 . 844 . 109 SER CB C 63.281 0.3 . 845 . 109 SER N N 114.241 0.2 . 846 . 110 GLY H H 8.277 0.02 . 847 . 110 GLY HA2 H 4.011 0.02 . 848 . 110 GLY HA3 H 4.011 0.02 . 849 . 110 GLY CA C 44.713 0.3 . 850 . 110 GLY N N 110.459 0.2 . 851 . 111 GLU H H 8.164 0.02 . 852 . 111 GLU HA H 4.299 0.02 . 853 . 111 GLU HB2 H 2.065 0.02 . 854 . 111 GLU HB3 H 1.925 0.02 . 855 . 111 GLU HG2 H 2.253 0.02 . 856 . 111 GLU HG3 H 2.253 0.02 . 857 . 111 GLU CA C 55.876 0.3 . 858 . 111 GLU CB C 29.621 0.3 . 859 . 111 GLU CG C 35.520 0.3 . 860 . 111 GLU N N 120.472 0.2 . 861 . 112 ALA H H 8.291 0.02 . 862 . 112 ALA HA H 4.372 0.02 . 863 . 112 ALA HB H 1.395 0.02 . 864 . 112 ALA C C 178.540 0.3 . 865 . 112 ALA CA C 51.745 0.3 . 866 . 112 ALA CB C 18.271 0.3 . 867 . 112 ALA N N 125.149 0.2 . 868 . 113 VAL H H 8.007 0.02 . 869 . 113 VAL HA H 4.126 0.02 . 870 . 113 VAL HB H 2.066 0.02 . 871 . 113 VAL HG1 H 0.927 0.02 . 872 . 113 VAL CA C 61.636 0.3 . 873 . 113 VAL CB C 32.171 0.3 . 874 . 113 VAL CG1 C 20.334 0.3 . 875 . 113 VAL CG2 C 19.620 0.3 . 876 . 113 VAL N N 119.330 0.2 . 877 . 114 GLU H H 8.439 0.02 . 878 . 114 GLU HA H 4.346 0.02 . 879 . 114 GLU C C 179.290 0.3 . 880 . 114 GLU CA C 55.927 0.3 . 881 . 114 GLU CB C 29.508 0.3 . 882 . 114 GLU N N 124.260 0.2 . 883 . 115 MET H H 8.432 0.02 . 884 . 115 MET HA H 4.591 0.02 . 885 . 115 MET HB2 H 2.631 0.02 . 886 . 115 MET HB3 H 2.564 0.02 . 887 . 115 MET CA C 54.760 0.3 . 888 . 115 MET CB C 31.321 0.3 . 889 . 115 MET CG C 32.073 0.3 . 890 . 115 MET N N 122.087 0.2 . 891 . 116 THR H H 8.188 0.02 . 892 . 116 THR HA H 4.430 0.02 . 893 . 116 THR HB H 4.280 0.02 . 894 . 116 THR HG2 H 1.234 0.02 . 895 . 116 THR CA C 61.455 0.3 . 896 . 116 THR CB C 69.316 0.3 . 897 . 116 THR CG2 C 20.703 0.3 . 898 . 116 THR N N 115.167 0.2 . 899 . 117 GLY H H 8.421 0.02 . 900 . 117 GLY CA C 44.713 0.3 . 901 . 117 GLY N N 111.691 0.2 . 902 . 118 SER H H 7.885 0.02 . 903 . 118 SER HA H 4.311 0.02 . 904 . 118 SER HB2 H 3.862 0.02 . 905 . 118 SER HB3 H 3.862 0.02 . 906 . 118 SER CA C 59.368 0.3 . 907 . 118 SER CB C 64.408 0.3 . 908 . 118 SER N N 121.324 0.2 . stop_ save_