data_6224 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of the 1H, 15N and 13C resonances of SufA from E. coli ; _BMRB_accession_number 6224 _BMRB_flat_file_name bmr6224.str _Entry_type original _Submission_date 2004-06-04 _Accession_date 2004-06-04 _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 Duraffourg Nicolas . . 2 Ollagnier-de-Choudens Sandrine . . 3 Fontecave Marc . . 4 Loiseau Laurent . . 5 Barras Frederic . . 6 Marion Dominique . . 7 Blanchard Laurence . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 470 "13C chemical shifts" 433 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-12-16 original author . stop_ _Original_release_date 2004-12-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Assignment of the 1H, 15N and 13C resonances of SufA from Escherichia coli involved in Fe-S cluster biosynthesis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Duraffourg Nicolas . . 2 Ollagnier-de-Choudens Sandrine . . 3 Fontecave Marc . . 4 Loiseau Laurent . . 5 Barras Frederic . . 6 Marion Dominique . . 7 Blanchard Laurence . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 30 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 379 _Page_last 380 _Year 2004 _Details . loop_ _Keyword 'heteronuclear NMR' 'Fe-S cluster biosynthesis' 'scaffold protein' stop_ save_ ################################## # Molecular system description # ################################## save_system_SufA _Saveframe_category molecular_system _Mol_system_name SufA _Abbreviation_common SufA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SufA $SufA stop_ _System_molecular_weight . _System_physical_state reduced _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'scaffold protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SufA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SufA _Abbreviation_common SufA _Molecular_mass 14480 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; MDMHSGTFNPQDFAWQGLTL TPAAAIHIRELVAKQPGMVG VRLGVKQTGCAGFGYVLDSV SEPDKDDLLFEHDGAKLFVP LQAMPFIDGTEVDFVREGLN QIFKFHNPKAQNECGCGESF GVLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 MET 4 HIS 5 SER 6 GLY 7 THR 8 PHE 9 ASN 10 PRO 11 GLN 12 ASP 13 PHE 14 ALA 15 TRP 16 GLN 17 GLY 18 LEU 19 THR 20 LEU 21 THR 22 PRO 23 ALA 24 ALA 25 ALA 26 ILE 27 HIS 28 ILE 29 ARG 30 GLU 31 LEU 32 VAL 33 ALA 34 LYS 35 GLN 36 PRO 37 GLY 38 MET 39 VAL 40 GLY 41 VAL 42 ARG 43 LEU 44 GLY 45 VAL 46 LYS 47 GLN 48 THR 49 GLY 50 CYS 51 ALA 52 GLY 53 PHE 54 GLY 55 TYR 56 VAL 57 LEU 58 ASP 59 SER 60 VAL 61 SER 62 GLU 63 PRO 64 ASP 65 LYS 66 ASP 67 ASP 68 LEU 69 LEU 70 PHE 71 GLU 72 HIS 73 ASP 74 GLY 75 ALA 76 LYS 77 LEU 78 PHE 79 VAL 80 PRO 81 LEU 82 GLN 83 ALA 84 MET 85 PRO 86 PHE 87 ILE 88 ASP 89 GLY 90 THR 91 GLU 92 VAL 93 ASP 94 PHE 95 VAL 96 ARG 97 GLU 98 GLY 99 LEU 100 ASN 101 GLN 102 ILE 103 PHE 104 LYS 105 PHE 106 HIS 107 ASN 108 PRO 109 LYS 110 ALA 111 GLN 112 ASN 113 GLU 114 CYS 115 GLY 116 CYS 117 GLY 118 GLU 119 SER 120 PHE 121 GLY 122 VAL 123 LEU 124 GLU 125 HIS 126 HIS 127 HIS 128 HIS 129 HIS 130 HIS 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 2D2A "Crystal Structure Of Escherichia Coli Sufa Involved In Biosynthesis Of Iron-Sulfur Clusters" 93.85 145 100.00 100.00 2.65e-83 DBJ BAA15453 "Fe-S cluster assembly protein [Escherichia coli str. K-12 substr. W3110]" 93.85 122 100.00 100.00 5.70e-84 DBJ BAB35814 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 93.85 122 99.18 100.00 1.18e-83 DBJ BAG77331 "conserved hypothetical protein [Escherichia coli SE11]" 93.85 122 100.00 100.00 5.70e-84 DBJ BAI25659 "Fe-S cluster assembly protein SufA [Escherichia coli O26:H11 str. 11368]" 93.85 122 100.00 100.00 5.70e-84 DBJ BAI30634 "Fe-S cluster assembly protein SufA [Escherichia coli O103:H2 str. 12009]" 93.85 122 100.00 100.00 5.70e-84 EMBL CAP76181 "Protein sufA [Escherichia coli LF82]" 93.85 122 98.36 100.00 1.47e-83 EMBL CAQ98593 "Fe-S cluster assembly protein [Escherichia coli IAI1]" 93.85 122 100.00 100.00 5.70e-84 EMBL CAR03043 "Fe-S cluster assembly protein [Escherichia coli S88]" 93.85 122 99.18 100.00 9.11e-84 EMBL CAR08076 "Fe-S cluster assembly protein [Escherichia coli ED1a]" 93.85 122 98.36 100.00 1.47e-83 EMBL CAR13169 "Fe-S cluster assembly protein [Escherichia coli UMN026]" 93.85 122 99.18 100.00 1.18e-83 GB AAC74754 "Fe-S cluster assembly protein [Escherichia coli str. K-12 substr. MG1655]" 93.85 122 100.00 100.00 5.70e-84 GB AAG56671 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 93.85 122 99.18 100.00 1.18e-83 GB AAN43290 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 93.85 122 98.36 99.18 1.59e-82 GB AAN80539 "SufA protein [Escherichia coli CFT073]" 93.85 122 99.18 100.00 9.11e-84 GB AAP17178 "hypothetical protein S1846 [Shigella flexneri 2a str. 2457T]" 93.85 122 98.36 99.18 1.59e-82 REF NP_288118 "iron-sulfur cluster assembly scaffold protein [Escherichia coli O157:H7 str. EDL933]" 93.85 122 99.18 100.00 1.18e-83 REF NP_310418 "iron-sulfur cluster assembly scaffold protein [Escherichia coli O157:H7 str. Sakai]" 93.85 122 99.18 100.00 1.18e-83 REF NP_416199 "Fe-S cluster assembly protein [Escherichia coli str. K-12 substr. MG1655]" 93.85 122 100.00 100.00 5.70e-84 REF NP_707583 "iron-sulfur cluster assembly scaffold protein [Shigella flexneri 2a str. 301]" 93.85 122 98.36 99.18 1.59e-82 REF NP_753974 "iron-sulfur cluster assembly scaffold protein [Escherichia coli CFT073]" 93.85 122 99.18 100.00 9.11e-84 SP P77667 "RecName: Full=Protein SufA [Escherichia coli K-12]" 93.85 122 100.00 100.00 5.70e-84 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SufA 'E. coli' 562 Eubacteria . Escherichia coli 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 $SufA '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 $SufA 1.0 mM '[U-15N; U-13C]' stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 2000.1 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label . save_ save_3D_HC(C)H-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(C)H-TOCSY' _Sample_label . save_ save_3D_(H)CC(CO)NH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH-TOCSY' _Sample_label . save_ save_3D_H(CC)(CO)NH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)(CO)NH-TOCSY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(C)H-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)(CO)NH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 0.1 n/a temperature 298 0.1 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name SufA _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 MET HA H 4.35 0.05 1 2 . 1 MET HB2 H 2.49 0.05 2 3 . 1 MET HB3 H 2.52 0.05 2 4 . 1 MET HG2 H 2.77 0.05 2 5 . 1 MET HG3 H 2.85 0.05 2 6 . 1 MET CA C 53.8 0.2 1 7 . 1 MET CB C 33.1 0.2 1 8 . 2 ASP H H 8.41 0.05 1 9 . 2 ASP HA H 4.66 0.05 1 10 . 2 ASP HB2 H 2.57 0.05 2 11 . 2 ASP HB3 H 2.68 0.05 2 12 . 2 ASP C C 175.9 0.2 1 13 . 2 ASP CA C 54.2 0.2 1 14 . 2 ASP CB C 41.4 0.2 1 15 . 2 ASP N N 125.4 0.2 1 16 . 3 MET H H 7.81 0.02 1 17 . 3 MET HA H 4.37 0.05 1 18 . 3 MET HB2 H 1.87 0.05 2 19 . 3 MET HB3 H 2.00 0.05 2 20 . 3 MET HG2 H 2.38 0.05 2 21 . 3 MET HG3 H 2.45 0.05 2 22 . 3 MET C C 176.1 0.2 1 23 . 3 MET CA C 55.6 0.2 1 24 . 3 MET CB C 32.5 0.2 1 25 . 3 MET N N 112.00 0.2 1 26 . 4 HIS H H 8.44 0.02 1 27 . 4 HIS HA H 4.34 0.05 1 28 . 4 HIS HB2 H 3.12 0.05 2 29 . 4 HIS HB3 H 3.20 0.05 2 30 . 4 HIS C C 175.2 0.2 1 31 . 4 HIS CA C 56.1 0.2 1 32 . 4 HIS CB C 30.1 0.2 1 33 . 4 HIS N N 124.1 0.2 1 34 . 5 SER H H 8.24 0.02 1 35 . 5 SER HA H 4.69 0.05 1 36 . 5 SER HB2 H 3.85 0.05 2 37 . 5 SER HB3 H 3.89 0.05 2 38 . 5 SER C C 175.0 0.2 1 39 . 5 SER CA C 58.7 0.2 1 40 . 5 SER CB C 63.8 0.2 1 41 . 5 SER N N 121.1 0.2 1 42 . 6 GLY H H 8.45 0.02 1 43 . 6 GLY HA2 H 3.99 0.05 1 44 . 6 GLY HA3 H 3.99 0.05 1 45 . 6 GLY C C 174.1 0.2 1 46 . 6 GLY CA C 45.41 0.2 1 47 . 6 GLY N N 115.28 0.2 1 48 . 7 THR H H 7.94 0.02 1 49 . 7 THR HA H 4.30 0.05 1 50 . 7 THR HB H 4.13 0.05 1 51 . 7 THR HG2 H 1.11 0.05 1 52 . 7 THR C C 174.0 0.2 1 53 . 7 THR CA C 61.8 0.2 1 54 . 7 THR CB C 69.9 0.2 1 55 . 7 THR CG2 C 19.1 0.2 1 56 . 7 THR N N 118.0 0.2 1 57 . 8 PHE H H 8.21 0.02 1 58 . 8 PHE HA H 4.59 0.05 1 59 . 8 PHE HB2 H 3.00 0.05 1 60 . 8 PHE HB3 H 3.00 0.05 1 61 . 8 PHE C C 174.4 0.2 1 62 . 8 PHE CA C 57.5 0.2 1 63 . 8 PHE CB C 39.8 0.2 1 64 . 8 PHE N N 127.3 0.2 1 65 . 9 ASN H H 8.39 0.02 1 66 . 9 ASN HA H 4.93 0.05 1 67 . 9 ASN HB2 H 2.59 0.05 2 68 . 9 ASN HB3 H 2.81 0.05 2 69 . 9 ASN C C 173.4 0.2 1 70 . 9 ASN CA C 50.4 0.2 1 71 . 9 ASN N N 127.6 0.2 1 72 . 9 ASN HD21 H 7.53 0.05 2 73 . 9 ASN HD22 H 6.87 0.05 2 74 . 9 ASN ND2 N 117.3 0.2 1 75 . 10 PRO HA H 4.22 0.05 1 76 . 10 PRO HB2 H 1.98 0.05 2 77 . 10 PRO HB3 H 2.30 0.05 2 78 . 10 PRO HG2 H 1.99 0.05 1 79 . 10 PRO HG3 H 1.99 0.05 1 80 . 10 PRO HD2 H 3.57 0.05 1 81 . 10 PRO HD3 H 3.72 0.05 1 82 . 10 PRO C C 177.2 0.2 1 83 . 10 PRO CA C 63.9 0.2 1 84 . 10 PRO CB C 32.1 0.2 1 85 . 10 PRO CG C 27.2 0.2 1 86 . 10 PRO CD C 50.8 0.2 1 87 . 11 GLN H H 8.21 0.02 1 88 . 11 GLN HA H 4.17 0.05 1 89 . 11 GLN HB2 H 1.92 0.05 2 90 . 11 GLN HB3 H 2.01 0.05 2 91 . 11 GLN HG2 H 2.31 0.05 1 92 . 11 GLN HG3 H 2.31 0.05 1 93 . 11 GLN C C 176.0 0.2 1 94 . 11 GLN CA C 56.6 0.2 1 95 . 11 GLN CB C 28.9 0.2 1 96 . 11 GLN CG C 31.6 0.2 1 97 . 11 GLN N N 122.0 0.2 . 98 . 12 ASP H H 7.90 0.02 1 99 . 12 ASP HA H 4.66 0.05 1 100 . 12 ASP HB2 H 2.57 0.05 2 101 . 12 ASP HB3 H 2.68 0.05 2 102 . 12 ASP C C 176.0 0.2 1 103 . 12 ASP CA C 54.2 0.2 1 104 . 12 ASP CB C 41.4 0.2 1 105 . 12 ASP N N 125.4 0.2 1 106 . 13 PHE H H 7.58 0.02 1 107 . 13 PHE HA H 4.23 0.05 1 108 . 13 PHE HB2 H 2.46 0.05 2 109 . 13 PHE HB3 H 2.62 0.05 2 110 . 13 PHE C C 174.3 0.2 1 111 . 13 PHE CA C 55.1 0.2 1 112 . 13 PHE CB C 37.7 0.2 1 113 . 13 PHE N N 124.4 0.2 1 114 . 14 ALA H H 7.56 0.02 1 115 . 14 ALA HA H 4.20 0.05 1 116 . 14 ALA HB H 1.04 0.05 1 117 . 14 ALA C C 176.1 0.2 1 118 . 14 ALA CA C 51.1 0.2 1 119 . 14 ALA CB C 18.5 0.2 1 120 . 14 ALA N N 130.8 0.2 1 121 . 15 TRP H H 7.41 0.05 1 122 . 15 TRP C C 177.2 0.2 1 123 . 15 TRP CA C 55.6 0.2 1 124 . 15 TRP CB C 30.2 0.2 1 125 . 15 TRP N N 125.7 0.2 1 126 . 16 GLN HA H 4.14 0.05 1 127 . 16 GLN HB2 H 2.09 0.05 1 128 . 16 GLN HB3 H 2.09 0.05 1 129 . 16 GLN HG2 H 2.40 0.05 2 130 . 16 GLN HG3 H 2.47 0.05 2 131 . 16 GLN C C 179.2 0.2 1 132 . 16 GLN CA C 56.9 0.2 1 133 . 16 GLN CB C 29.5 0.2 1 134 . 16 GLN CG C 34.0 0.2 1 135 . 16 GLN HE21 H 7.55 0.05 2 136 . 16 GLN HE22 H 6.78 0.05 2 137 . 16 GLN NE2 N 116.5 0.2 1 138 . 17 GLY H H 10.65 0.02 1 139 . 17 GLY C C 172.7 0.2 1 140 . 17 GLY CA C 44.3 0.2 1 141 . 17 GLY N N 113.8 0.2 1 142 . 18 LEU HA H 4.86 0.05 1 143 . 18 LEU HB2 H 1.31 0.05 2 144 . 18 LEU HB3 H 1.80 0.05 2 145 . 18 LEU HG H 1.01 0.05 1 146 . 18 LEU HD1 H 0.61 0.05 1 147 . 18 LEU HD2 H 0.61 0.05 1 148 . 18 LEU CA C 54.9 0.2 1 149 . 18 LEU CB C 44.9 0.2 1 150 . 19 THR H H 8.11 0.02 1 151 . 19 THR HA H 4.54 0.05 1 152 . 19 THR HB H 4.01 0.05 1 153 . 19 THR HG2 H 1.01 0.05 1 154 . 19 THR C C 172.7 0.2 1 155 . 19 THR CA C 59.4 0.2 1 156 . 19 THR CB C 72.0 0.2 1 157 . 19 THR CG2 C 22.3 0.2 1 158 . 19 THR N N 113.4 0.2 1 159 . 20 LEU H H 7.92 0.02 1 160 . 20 LEU HA H 5.15 0.05 1 161 . 20 LEU HB2 H 1.41 0.05 2 162 . 20 LEU HB3 H 1.48 0.05 2 163 . 20 LEU HG H 1.11 0.05 1 164 . 20 LEU HD1 H 0.78 0.05 1 165 . 20 LEU HD2 H 0.78 0.05 1 166 . 20 LEU CA C 52.8 0.2 1 167 . 20 LEU CB C 45.4 0.2 1 168 . 20 LEU N N 124.3 0.2 1 169 . 21 THR H H 8.53 0.02 1 170 . 21 THR C C 172.9 0.2 1 171 . 21 THR CA C 60.4 0.2 1 172 . 21 THR CB C 68.0 0.2 1 173 . 21 THR N N 117.4 0.2 1 174 . 22 PRO HA H 4.23 0.05 1 175 . 22 PRO C C 179.0 0.2 1 176 . 22 PRO CA C 66.1 0.2 1 177 . 22 PRO CB C 31.6 0.2 1 178 . 23 ALA H H 8.28 0.02 1 179 . 23 ALA HA H 4.15 0.05 1 180 . 23 ALA HB H 1.64 0.05 1 181 . 23 ALA C C 181.2 0.2 1 182 . 23 ALA CA C 55.1 0.2 1 183 . 23 ALA CB C 19.7 0.2 1 184 . 23 ALA N N 121.3 0.2 1 185 . 24 ALA H H 7.90 0.02 1 186 . 24 ALA HA H 3.93 0.05 1 187 . 24 ALA HB H 1.48 0.05 1 188 . 24 ALA C C 178.6 0.2 1 189 . 24 ALA CA C 55.3 0.2 1 190 . 24 ALA CB C 18.9 0.2 1 191 . 24 ALA N N 125.4 0.2 1 192 . 25 ALA H H 8.58 0.02 1 193 . 25 ALA HA H 3.83 0.05 1 194 . 25 ALA HB H 1.52 0.05 1 195 . 25 ALA C C 179.3 0.2 1 196 . 25 ALA CA C 58.9 0.2 1 197 . 25 ALA CB C 18.5 0.2 1 198 . 25 ALA N N 125.0 0.2 1 199 . 26 ILE H H 8.34 0.02 1 200 . 26 ILE HA H 3.56 0.05 1 201 . 26 ILE HB H 1.80 0.05 1 202 . 26 ILE HG12 H 1.11 0.05 1 203 . 26 ILE HG13 H 1.11 0.05 1 204 . 26 ILE HG2 H 0.89 0.05 1 205 . 26 ILE HD1 H 0.86 0.05 1 206 . 26 ILE C C 178.2 0.2 1 207 . 26 ILE CA C 65.2 0.2 1 208 . 26 ILE CB C 38.4 0.2 1 209 . 26 ILE CG2 C 17.2 0.2 1 210 . 26 ILE CD1 C 13.3 0.2 1 211 . 26 ILE N N 121.5 0.2 1 212 . 27 HIS H H 7.44 0.02 1 213 . 27 HIS HA H 4.21 0.05 1 214 . 27 HIS C C 176.9 0.2 1 215 . 27 HIS CA C 59.1 0.2 1 216 . 27 HIS CB C 28.8 0.2 1 217 . 27 HIS N N 121.9 0.2 1 218 . 28 ILE H H 8.49 0.02 1 219 . 28 ILE HA H 3.36 0.05 1 220 . 28 ILE HB H 1.85 0.05 1 221 . 28 ILE HG2 H 0.94 0.05 1 222 . 28 ILE HD1 H 0.77 0.05 1 223 . 28 ILE C C 177.2 0.2 1 224 . 28 ILE CA C 66.5 0.2 1 225 . 28 ILE CB C 38.0 0.2 1 226 . 28 ILE CG2 C 17.6 0.2 1 227 . 28 ILE N N 123.1 0.2 1 228 . 29 ARG H H 8.10 0.02 1 229 . 29 ARG HA H 3.90 0.05 1 230 . 29 ARG C C 179.7 0.2 1 231 . 29 ARG CA C 60.5 0.2 1 232 . 29 ARG CB C 30.2 0.2 1 233 . 29 ARG CG C 28.1 0.2 1 234 . 29 ARG CD C 43.7 0.2 1 235 . 29 ARG N N 121.5 0.2 1 236 . 30 GLU H H 7.90 0.02 1 237 . 30 GLU HA H 3.98 0.05 1 238 . 30 GLU HB2 H 2.14 0.05 1 239 . 30 GLU HB3 H 2.14 0.05 1 240 . 30 GLU HG2 H 2.44 0.05 1 241 . 30 GLU HG3 H 2.44 0.05 1 242 . 30 GLU C C 178.8 0.2 1 243 . 30 GLU CA C 59.2 0.2 1 244 . 30 GLU CB C 29.2 0.2 1 245 . 30 GLU CG C 36.6 0.2 1 246 . 30 GLU N N 124.8 0.2 1 247 . 31 LEU H H 8.00 0.02 1 248 . 31 LEU HA H 3.83 0.05 1 249 . 31 LEU C C 179.7 0.2 1 250 . 31 LEU CA C 57.9 0.2 1 251 . 31 LEU CB C 42.0 0.2 1 252 . 31 LEU CD1 C 25.5 0.2 1 253 . 31 LEU CD2 C 22.8 0.2 1 254 . 31 LEU N N 125.2 0.2 1 255 . 32 VAL H H 8.13 0.02 1 256 . 32 VAL HA H 3.64 0.05 1 257 . 32 VAL HB H 2.06 0.05 1 258 . 32 VAL HG1 H 0.92 0.05 2 259 . 32 VAL HG2 H 0.83 0.05 2 260 . 32 VAL C C 178.1 0.2 1 261 . 32 VAL CA C 66.0 0.2 1 262 . 32 VAL CB C 31.7 0.2 1 263 . 32 VAL CG1 C 23.0 0.2 1 264 . 32 VAL CG2 C 21.0 0.2 1 265 . 32 VAL N N 123.4 0.2 1 266 . 33 ALA H H 7.58 0.02 1 267 . 33 ALA HA H 4.06 0.05 1 268 . 33 ALA HB H 1.45 0.05 1 269 . 33 ALA C C 179.3 0.2 1 270 . 33 ALA CA C 54.1 0.2 1 271 . 33 ALA CB C 18.3 0.2 1 272 . 33 ALA N N 123.9 0.2 1 273 . 34 LYS H H 7.28 0.02 1 274 . 34 LYS HA H 4.29 0.05 1 275 . 34 LYS HB2 H 1.88 0.05 2 276 . 34 LYS HB3 H 1.96 0.05 2 277 . 34 LYS HG2 H 0.83 0.05 1 278 . 34 LYS HG3 H 0.83 0.05 1 279 . 34 LYS HD2 H 1.53 0.05 2 280 . 34 LYS HD3 H 1.60 0.05 2 281 . 34 LYS HE2 H 2.97 0.05 1 282 . 34 LYS HE3 H 2.97 0.05 1 283 . 34 LYS C C 175.9 0.2 1 284 . 34 LYS CA C 56.5 0.2 1 285 . 34 LYS CB C 33.6 0.2 1 286 . 34 LYS CG C 25.1 0.2 1 287 . 34 LYS CD C 29.2 0.2 1 288 . 34 LYS CE C 41.1 0.2 1 289 . 34 LYS N N 119.2 0.2 1 290 . 35 GLN H H 7.50 0.02 1 291 . 35 GLN CA C 52.3 0.2 1 292 . 35 GLN CB C 30.4 0.2 1 293 . 35 GLN N N 125.4 0.2 1 294 . 35 GLN HE21 H 7.34 0.05 2 295 . 35 GLN HE22 H 6.78 0.05 2 296 . 35 GLN NE2 N 115.9 0.2 1 297 . 36 PRO HA H 4.31 0.05 1 298 . 36 PRO HB2 H 2.26 0.05 2 299 . 36 PRO HG2 H 1.88 0.05 2 300 . 36 PRO HD2 H 3.68 0.05 2 301 . 36 PRO C C 178.0 0.2 1 302 . 36 PRO CA C 64.2 0.2 1 303 . 36 PRO CB C 31.6 0.2 1 304 . 36 PRO CG C 27.5 0.2 1 305 . 36 PRO CD C 50.6 0.2 1 306 . 37 GLY H H 8.71 0.02 1 307 . 37 GLY HA2 H 4.29 0.05 1 308 . 37 GLY HA3 H 3.57 0.05 1 309 . 37 GLY C C 174.0 0.2 1 310 . 37 GLY CA C 44.3 0.2 1 311 . 37 GLY N N 118.3 0.2 1 312 . 38 MET H H 8.07 0.02 1 313 . 38 MET HA H 4.42 0.05 1 314 . 38 MET C C 176.6 0.2 1 315 . 38 MET CA C 56.2 0.2 1 316 . 38 MET CB C 33.4 0.2 1 317 . 38 MET N N 124.5 0.2 1 318 . 39 VAL H H 9.17 0.02 1 319 . 39 VAL HA H 4.62 0.05 1 320 . 39 VAL HB H 2.16 0.05 1 321 . 39 VAL HG1 H 0.97 0.05 1 322 . 39 VAL HG2 H 0.78 0.05 1 323 . 39 VAL C C 176.8 0.2 1 324 . 39 VAL CA C 61.4 0.2 1 325 . 39 VAL CB C 34.1 0.2 1 326 . 39 VAL CG1 C 21.3 0.2 1 327 . 39 VAL CG2 C 19.7 0.2 1 328 . 39 VAL N N 121.1 0.2 1 329 . 40 GLY H H 7.65 0.02 1 330 . 40 GLY HA2 H 4.05 0.05 1 331 . 40 GLY C C 170.7 0.2 1 332 . 40 GLY CA C 45.8 0.2 1 333 . 40 GLY N N 112.3 0.2 1 334 . 41 VAL H H 8.44 0.02 1 335 . 41 VAL HA H 5.26 0.05 1 336 . 41 VAL HG1 H 0.74 0.05 1 337 . 41 VAL HG2 H 0.80 0.05 1 338 . 41 VAL C C 172.9 0.2 1 339 . 41 VAL CA C 58.9 0.2 1 340 . 41 VAL CB C 35.0 0.2 1 341 . 41 VAL CG1 C 20.1 0.2 1 342 . 41 VAL CG2 C 17.7 0.2 1 343 . 41 VAL N N 117.6 0.2 1 344 . 42 ARG H H 9.42 0.02 1 345 . 42 ARG C C 173.7 0.2 1 346 . 42 ARG CA C 53.5 0.2 1 347 . 42 ARG CB C 34.4 0.2 1 348 . 42 ARG CD C 43.8 0.2 1 349 . 42 ARG N N 129.0 0.2 1 350 . 43 LEU H H 8.76 0.02 1 351 . 43 LEU HA H 5.08 0.05 1 352 . 43 LEU C C 173.0 0.2 1 353 . 43 LEU CA C 53.3 0.2 1 354 . 43 LEU CB C 45.9 0.2 1 355 . 43 LEU CG C 27.0 0.2 1 356 . 43 LEU N N 135.2 0.2 1 357 . 44 GLY H H 8.60 0.02 1 358 . 44 GLY HA2 H 3.56 0.05 1 359 . 44 GLY HA3 H 4.34 0.05 1 360 . 44 GLY C C 172.8 0.2 1 361 . 44 GLY CA C 42.9 0.2 1 362 . 44 GLY N N 114.1 0.2 1 363 . 45 VAL H H 7.98 0.02 1 364 . 45 VAL HA H 5.09 0.05 1 365 . 45 VAL HB H 1.60 0.05 1 366 . 45 VAL HG1 H 0.35 0.05 1 367 . 45 VAL HG2 H 0.37 0.05 1 368 . 45 VAL C C 175.3 0.2 1 369 . 45 VAL CA C 58.9 0.2 1 370 . 45 VAL CB C 33.1 0.2 1 371 . 45 VAL CG1 C 22.3 0.2 1 372 . 45 VAL CG2 C 19.1 0.2 1 373 . 45 VAL N N 116.1 0.2 1 374 . 46 LYS H H 8.49 0.02 1 375 . 46 LYS HA H 4.46 0.05 1 376 . 46 LYS HB2 H 1.50 0.05 1 377 . 46 LYS HB3 H 1.50 0.05 1 378 . 46 LYS HG2 H 1.11 0.05 1 379 . 46 LYS HG3 H 1.11 0.05 1 380 . 46 LYS HD2 H 1.69 0.05 2 381 . 46 LYS HD3 H 1.85 0.05 2 382 . 46 LYS HE2 H 2.69 0.05 2 383 . 46 LYS HE3 H 2.81 0.05 2 384 . 46 LYS C C 175.2 0.2 1 385 . 46 LYS CA C 54.4 0.2 1 386 . 46 LYS CB C 35.1 0.2 1 387 . 46 LYS CG C 24.1 0.2 1 388 . 46 LYS CD C 29.1 0.2 1 389 . 46 LYS CE C 42.1 0.2 1 390 . 46 LYS N N 127.2 0.2 1 391 . 47 GLN H H 8.73 0.02 1 392 . 47 GLN HA H 4.31 0.05 1 393 . 47 GLN HB2 H 1.78 0.05 2 394 . 47 GLN HB3 H 2.00 0.05 2 395 . 47 GLN HG2 H 2.09 0.05 1 396 . 47 GLN HG3 H 2.09 0.05 1 397 . 47 GLN C C 176.0 0.2 1 398 . 47 GLN CA C 53.8 0.2 1 399 . 47 GLN CB C 26.8 0.2 1 400 . 47 GLN CG C 31.6 0.2 1 401 . 47 GLN N N 128.4 0.2 1 402 . 47 GLN HE21 H 7.20 0.05 2 403 . 47 GLN HE22 H 6.41 0.05 2 404 . 47 GLN NE2 N 115.6 0.2 1 405 . 48 THR H H 8.11 0.02 1 406 . 48 THR HA H 4.36 0.05 1 407 . 48 THR HB H 4.15 0.05 1 408 . 48 THR HG2 H 0.96 0.05 1 409 . 48 THR C C 174.8 0.2 1 410 . 48 THR CA C 60.1 0.2 1 411 . 48 THR CB C 69.7 0.2 1 412 . 48 THR CG2 C 21.1 0.2 1 413 . 48 THR N N 120.0 0.2 1 414 . 49 GLY H H 8.31 0.02 1 415 . 49 GLY C C 174.4 0.2 1 416 . 49 GLY CA C 45.6 0.2 1 417 . 49 GLY N N 116.0 0.2 1 418 . 50 CYS H H 8.34 0.05 1 419 . 50 CYS HA H 4.44 0.05 1 420 . 50 CYS HB2 H 2.93 0.05 1 421 . 50 CYS HB3 H 2.93 0.05 1 422 . 50 CYS C C 174.4 0.2 1 423 . 50 CYS CA C 58.7 0.2 1 424 . 50 CYS CB C 27.8 0.2 1 425 . 50 CYS N N 123.4 0.2 1 426 . 51 ALA H H 8.22 0.02 1 427 . 51 ALA HA H 4.36 0.05 1 428 . 51 ALA HB H 1.38 0.05 1 429 . 51 ALA C C 177.0 0.2 1 430 . 51 ALA CA C 52.6 0.2 1 431 . 51 ALA CB C 19.3 0.2 1 432 . 51 ALA N N 127.5 0.2 1 433 . 52 GLY H H 7.81 0.02 1 434 . 52 GLY HA2 H 3.91 0.05 1 435 . 52 GLY HA3 H 3.91 0.05 1 436 . 52 GLY C C 173.0 0.2 1 437 . 52 GLY CA C 42.4 0.2 1 438 . 52 GLY N N 112.0 0.2 1 439 . 53 PHE H H 7.88 0.02 1 440 . 53 PHE HA H 4.91 0.05 1 441 . 53 PHE HB2 H 2.55 0.05 2 442 . 53 PHE HB3 H 2.57 0.05 2 443 . 53 PHE C C 174.2 0.2 1 444 . 53 PHE CA C 56.8 0.2 1 445 . 53 PHE CB C 41.0 0.2 1 446 . 53 PHE N N 122.4 0.2 1 447 . 54 GLY H H 8.42 0.02 1 448 . 54 GLY HA2 H 3.51 0.05 1 449 . 54 GLY HA3 H 4.28 0.5 1 450 . 54 GLY C C 172.2 0.2 1 451 . 54 GLY CA C 43.6 0.2 1 452 . 54 GLY N N 112.5 0.2 1 453 . 55 TYR H H 8.29 0.02 1 454 . 55 TYR HA H 4.83 0.05 1 455 . 55 TYR HB2 H 3.00 0.05 2 456 . 55 TYR HB3 H 3.14 0.5 2 457 . 55 TYR C C 176.0 0.2 1 458 . 55 TYR CA C 57.8 0.2 1 459 . 55 TYR CB C 40.5 0.2 1 460 . 55 TYR N N 123.7 0.2 1 461 . 56 VAL H H 8.29 0.02 1 462 . 56 VAL HA H 4.31 0.05 1 463 . 56 VAL HB H 1.72 0.05 1 464 . 56 VAL HG1 H 0.76 0.05 1 465 . 56 VAL HG2 H 0.69 0.05 1 466 . 56 VAL C C 173.3 0.2 1 467 . 56 VAL CA C 60.9 0.2 1 468 . 56 VAL CB C 34.6 0.2 1 469 . 56 VAL CG1 C 21.2 0.2 1 470 . 56 VAL CG2 C 20.3 0.2 1 471 . 56 VAL N N 124.6 0.2 1 472 . 57 LEU H H 8.53 0.02 1 473 . 57 LEU C C 175.1 0.2 1 474 . 57 LEU CA C 53.3 0.2 1 475 . 57 LEU CB C 45.1 0.2 1 476 . 57 LEU CD1 C 25.3 0.2 1 477 . 57 LEU CD2 C 24.8 0.2 1 478 . 57 LEU N N 132.5 0.2 1 479 . 58 ASP H H 8.78 0.02 1 480 . 58 ASP HA H 5.20 0.05 1 481 . 58 ASP HB2 H 2.40 0.05 2 482 . 58 ASP HB3 H 2.66 0.05 2 483 . 58 ASP C C 175.7 0.2 1 484 . 58 ASP CA C 52.6 0.2 1 485 . 58 ASP CB C 45.1 0.2 1 486 . 58 ASP N N 127.7 0.2 1 487 . 59 SER H H 8.83 0.02 1 488 . 59 SER HA H 4.69 0.05 1 489 . 59 SER HB2 H 3.86 0.05 1 490 . 59 SER HB3 H 3.86 0.05 1 491 . 59 SER C C 173.6 0.2 1 492 . 59 SER CA C 59.1 0.2 1 493 . 59 SER CB C 64.1 0.2 1 494 . 59 SER N N 121.4 0.2 1 495 . 60 VAL H H 8.24 0.02 1 496 . 60 VAL HA H 4.41 0.05 1 497 . 60 VAL HB H 1.62 0.05 1 498 . 60 VAL HG1 H 0.33 0.05 1 499 . 60 VAL HG2 H 0.53 0.05 1 500 . 60 VAL C C 174.4 0.2 1 501 . 60 VAL CA C 60.7 0.2 1 502 . 60 VAL CB C 35.5 0.2 1 503 . 60 VAL CG1 C 21.3 0.2 1 504 . 60 VAL CG2 C 21.3 0.2 1 505 . 60 VAL N N 123.4 0.2 1 506 . 61 SER H H 8.84 0.02 1 507 . 61 SER HA H 4.83 0.05 1 508 . 61 SER HB2 H 3.73 0.05 2 509 . 61 SER HB3 H 3.82 0.05 2 510 . 61 SER C C 173.4 0.2 1 511 . 61 SER CA C 58.9 0.2 1 512 . 61 SER CB C 64.3 0.2 1 513 . 61 SER N N 125.2 0.2 1 514 . 62 GLU H H 7.41 0.02 1 515 . 62 GLU C C 172.4 0.2 1 516 . 62 GLU CA C 53.2 0.2 1 517 . 62 GLU CB C 30.9 0.2 1 518 . 62 GLU N N 124.8 0.2 1 519 . 63 PRO HA H 3.71 0.05 1 520 . 63 PRO C C 176.1 0.2 1 521 . 63 PRO CA C 62.1 0.2 1 522 . 63 PRO CB C 31.8 0.2 1 523 . 63 PRO CG C 26.8 0.2 1 524 . 63 PRO CD C 50.3 0.2 1 525 . 64 ASP H H 8.68 0.02 1 526 . 64 ASP HA H 4.59 0.05 1 527 . 64 ASP HB2 H 2.46 0.05 2 528 . 64 ASP HB3 H 2.54 0.05 2 529 . 64 ASP C C 178.1 0.2 1 530 . 64 ASP CA C 53.6 0.2 1 531 . 64 ASP CB C 43.1 0.2 1 532 . 64 ASP N N 127.8 0.2 1 533 . 65 LYS H H 8.57 0.02 1 534 . 65 LYS HA H 4.03 0.05 1 535 . 65 LYS HB2 H 1.82 0.05 1 536 . 65 LYS HB3 H 1.82 0.05 1 537 . 65 LYS HG2 H 1.41 0.05 1 538 . 65 LYS HG3 H 1.41 0.05 1 539 . 65 LYS HD2 H 1.66 0.05 1 540 . 65 LYS HD3 H 1.65 0.05 1 541 . 65 LYS HE2 H 3.00 0.05 1 542 . 65 LYS HE3 H 3.00 0.05 1 543 . 65 LYS C C 176.6 0.2 1 544 . 65 LYS CA C 58.9 0.2 1 545 . 65 LYS CB C 32.1 0.2 1 546 . 65 LYS CG C 23.8 0.2 1 547 . 65 LYS CD C 29.1 0.2 1 548 . 65 LYS CE C 42.2 0.2 1 549 . 65 LYS N N 128.5 0.2 1 550 . 66 ASP H H 8.34 0.02 1 551 . 66 ASP HA H 4.85 0.05 1 552 . 66 ASP HB2 H 2.70 0.05 2 553 . 66 ASP HB3 H 2.98 0.05 2 554 . 66 ASP C C 175.7 0.2 1 555 . 66 ASP CA C 54.2 0.2 1 556 . 66 ASP CB C 41.0 0.2 1 557 . 66 ASP N N 121.5 0.2 1 558 . 67 ASP H H 7.33 0.02 1 559 . 67 ASP HA H 4.82 0.05 1 560 . 67 ASP HB2 H 2.53 0.05 2 561 . 67 ASP HB3 H 2.78 0.05 2 562 . 67 ASP C C 177.2 0.2 1 563 . 67 ASP CA C 54.9 0.2 1 564 . 67 ASP CB C 41.2 0.2 1 565 . 67 ASP N N 124.1 0.2 1 566 . 68 LEU H H 9.21 0.02 1 567 . 68 LEU HA H 4.33 0.05 1 568 . 68 LEU HB2 H 1.71 0.05 1 569 . 68 LEU HB3 H 1.71 0.05 1 570 . 68 LEU HG H 1.13 0.05 1 571 . 68 LEU HD1 H 0.96 0.05 1 572 . 68 LEU HD2 H 0.93 0.05 1 573 . 68 LEU C C 175.0 0.2 1 574 . 68 LEU CA C 54.8 0.2 1 575 . 68 LEU CB C 43.3 0.2 1 576 . 68 LEU CG C 28.5 0.2 1 577 . 68 LEU CD1 C 25.3 0.2 1 578 . 68 LEU CD2 C 23.9 0.2 1 579 . 68 LEU N N 129.6 0.2 1 580 . 69 LEU H H 7.64 0.02 1 581 . 69 LEU HA H 4.54 0.05 1 582 . 69 LEU C C 174.6 0.2 1 583 . 69 LEU CA C 53.5 0.2 1 584 . 69 LEU CB C 43.6 0.2 1 585 . 69 LEU CG C 25.7 0.2 1 586 . 69 LEU N N 125.2 0.2 1 587 . 70 PHE H H 9.18 0.02 1 588 . 70 PHE HA H 4.64 0.05 1 589 . 70 PHE HB2 H 2.72 0.05 2 590 . 70 PHE HB3 H 3.10 0.05 2 591 . 70 PHE C C 173.0 0.2 1 592 . 70 PHE CA C 57.0 0.2 1 593 . 70 PHE CB C 40.1 0.2 1 594 . 70 PHE N N 132.3 0.2 1 595 . 71 GLU H H 8.52 0.02 1 596 . 71 GLU HA H 5.40 0.05 1 597 . 71 GLU HB2 H 1.93 0.05 1 598 . 71 GLU HB3 H 1.93 0.05 1 599 . 71 GLU C C 176.3 0.2 1 600 . 71 GLU CA C 54.2 0.2 1 601 . 71 GLU CB C 33.2 0.2 1 602 . 71 GLU CG C 36.5 0.2 1 603 . 71 GLU N N 126.8 0.2 1 604 . 72 HIS H H 8.51 0.02 1 605 . 72 HIS HA H 4.66 0.05 1 606 . 72 HIS HB2 H 2.99 0.05 2 607 . 72 HIS HB3 H 3.10 0.05 2 608 . 72 HIS C C 174.2 0.2 1 609 . 72 HIS CA C 56.2 0.2 1 610 . 72 HIS CB C 31.1 0.2 1 611 . 72 HIS N N 130.1 0.2 1 612 . 73 ASP H H 9.03 0.02 1 613 . 73 ASP HA H 4.16 0.05 1 614 . 73 ASP HB2 H 2.17 0.05 2 615 . 73 ASP HB3 H 2.82 0.05 2 616 . 73 ASP C C 175.6 0.2 1 617 . 73 ASP CA C 54.8 0.2 1 618 . 73 ASP CB C 40.1 0.2 1 619 . 73 ASP N N 131.5 0.2 1 620 . 74 GLY H H 8.60 0.02 1 621 . 74 GLY HA2 H 3.60 0.05 1 622 . 74 GLY HA3 H 4.13 0.05 1 623 . 74 GLY C C 173.7 0.2 1 624 . 74 GLY CA C 45.5 0.2 1 625 . 74 GLY N N 108.7 0.2 1 626 . 75 ALA H H 8.10 0.02 1 627 . 75 ALA HA H 4.38 0.05 1 628 . 75 ALA HB H 1.53 0.05 1 629 . 75 ALA C C 175.5 0.2 1 630 . 75 ALA CA C 51.0 0.2 1 631 . 75 ALA CB C 21.2 0.2 1 632 . 75 ALA N N 129.2 0.2 1 633 . 76 LYS H H 8.74 0.02 1 634 . 76 LYS HA H 4.16 0.05 1 635 . 76 LYS C C 171.6 0.2 1 636 . 76 LYS CA C 56.9 0.2 1 637 . 76 LYS CB C 34.3 0.2 1 638 . 76 LYS N N 126.0 0.2 1 639 . 77 LEU H H 8.12 0.02 1 640 . 77 LEU HA H 4.94 0.05 1 641 . 77 LEU C C 173.7 0.2 1 642 . 77 LEU CA C 52.9 0.2 1 643 . 77 LEU CB C 45.2 0.2 1 644 . 77 LEU CG C 27.0 0.2 1 645 . 77 LEU N N 129.7 0.2 1 646 . 78 PHE H H 9.57 0.02 1 647 . 78 PHE HA H 5.69 0.05 1 648 . 78 PHE C C 175.9 0.2 1 649 . 78 PHE CA C 56.2 0.2 1 650 . 78 PHE CB C 41.1 0.2 1 651 . 78 PHE N N 130.5 0.2 1 652 . 79 VAL H H 9.12 0.02 1 653 . 79 VAL C C 173.5 0.2 1 654 . 79 VAL CA C 58.3 0.2 1 655 . 79 VAL CB C 37.8 0.2 1 656 . 79 VAL N N 125.4 0.2 1 657 . 80 PRO HA H 4.8 0.05 1 658 . 80 PRO C C 178.6 0.2 1 659 . 80 PRO CA C 62.5 0.2 1 660 . 80 PRO CB C 32.3 0.2 1 661 . 80 PRO CG C 27.5 0.2 1 662 . 81 LEU H H 8.54 0.02 1 663 . 81 LEU HA H 3.82 0.05 1 664 . 81 LEU HB2 H 1.67 0.05 2 665 . 81 LEU HB3 H 1.87 0.05 2 666 . 81 LEU HG H 1.30 0.05 1 667 . 81 LEU HD1 H 1.04 0.05 1 668 . 81 LEU HD2 H 1.04 0.05 1 669 . 81 LEU C C 180.1 0.2 1 670 . 81 LEU CA C 58.7 0.2 1 671 . 81 LEU CB C 42.0 0.2 1 672 . 81 LEU CG C 27.4 0.2 1 673 . 81 LEU CD1 C 25.4 0.2 1 674 . 81 LEU CD2 C 24.3 0.2 1 675 . 81 LEU N N 131.1 0.2 1 676 . 82 GLN H H 8.71 0.02 1 677 . 82 GLN HA H 4.01 0.05 1 678 . 82 GLN HG2 H 2.43 0.05 1 679 . 82 GLN HG3 H 2.43 0.05 1 680 . 82 GLN C C 176.7 0.2 1 681 . 82 GLN CA C 58.1 0.2 1 682 . 82 GLN CB C 28.3 0.2 1 683 . 82 GLN CG C 34.0 0.2 1 684 . 82 GLN N N 118.0 0.2 1 685 . 82 GLN HE21 H 7.51 0.05 2 686 . 82 GLN HE22 H 6.85 0.05 2 687 . 82 GLN NE2 N 116.1 0.2 1 688 . 83 ALA H H 7.78 0.02 1 689 . 83 ALA HA H 4.41 0.5 1 690 . 83 ALA HB H 1.45 0.05 1 691 . 83 ALA C C 178.8 0.2 1 692 . 83 ALA CA C 52.6 0.2 1 693 . 83 ALA CB C 19.6 0.2 1 694 . 83 ALA N N 122.5 0.2 1 695 . 84 MET H H 7.10 0.02 1 696 . 84 MET C C 174.8 0.2 1 697 . 84 MET CA C 57.3 0.2 1 698 . 84 MET N N 122.4 0.2 1 699 . 86 PHE HA H 4.33 0.2 1 700 . 86 PHE C C 176.7 0.2 1 701 . 86 PHE CA C 58.4 0.2 1 702 . 86 PHE CB C 40.3 0.2 1 703 . 87 ILE H H 7.08 0.02 1 704 . 87 ILE HA H 4.68 0.05 1 705 . 87 ILE HB H 2.00 0.05 1 706 . 87 ILE HG2 H 0.75 0.05 1 707 . 87 ILE HD1 H 0.60 0.05 1 708 . 87 ILE C C 176.3 0.2 1 709 . 87 ILE CA C 59.9 0.2 1 710 . 87 ILE CB C 40.9 0.2 1 711 . 87 ILE CG2 C 20.4 0.2 1 712 . 87 ILE CD1 C 18.6 0.2 1 713 . 87 ILE N N 111.5 0.2 1 714 . 88 ASP H H 8.3 0.02 1 715 . 88 ASP C C 176.8 0.2 1 716 . 88 ASP CA C 57.4 0.2 1 717 . 88 ASP CB C 40.9 0.2 1 718 . 88 ASP N N 129.2 0.2 1 719 . 89 GLY H H 7.40 0.02 1 720 . 89 GLY HA2 H 3.68 0.05 1 721 . 89 GLY HA3 H 3.68 0.05 1 722 . 89 GLY C C 174.9 0.2 1 723 . 89 GLY CA C 44.8 0.2 1 724 . 89 GLY N N 116.9 0.2 1 725 . 90 THR H H 7.80 0.02 1 726 . 90 THR HB H 3.81 0.05 1 727 . 90 THR C C 172.2 0.2 1 728 . 90 THR CA C 65.6 0.2 1 729 . 90 THR CB C 69.2 0.2 1 730 . 90 THR CG2 C 21.6 0.2 1 731 . 90 THR N N 124.3 0.2 1 732 . 91 GLU H H 8.24 0.02 1 733 . 91 GLU C C 174.8 0.2 1 734 . 91 GLU CA C 54.2 0.2 1 735 . 91 GLU CB C 33.5 0.2 1 736 . 91 GLU CG C 37.8 0.2 1 737 . 91 GLU N N 130.1 0.2 1 738 . 92 VAL H H 9.02 0.02 1 739 . 92 VAL HG1 H 0.91 0.05 1 740 . 92 VAL HG2 H 0.91 0.05 1 741 . 92 VAL C C 174.4 0.2 1 742 . 92 VAL CA C 62.1 0.2 1 743 . 92 VAL CB C 32.3 0.2 1 744 . 92 VAL CG1 C 21.2 0.2 1 745 . 92 VAL CG2 C 21.2 0.2 1 746 . 92 VAL N N 134.7 0.2 1 747 . 93 ASP H H 9.01 0.02 1 748 . 93 ASP HB2 H 2.43 0.05 1 749 . 93 ASP HB3 H 2.43 0.05 1 750 . 93 ASP C C 174.6 0.2 1 751 . 93 ASP CA C 50.5 0.2 1 752 . 93 ASP CB C 45.9 0.2 1 753 . 93 ASP N N 130.9 0.2 1 754 . 94 PHE H H 8.55 0.02 1 755 . 94 PHE HA H 4.81 0.05 1 756 . 94 PHE C C 173.1 0.2 1 757 . 94 PHE CA C 57.7 0.2 1 758 . 94 PHE CB C 42.7 0.2 1 759 . 94 PHE N N 127.8 0.2 1 760 . 95 VAL H H 8.05 0.02 1 761 . 95 VAL HA H 4.09 0.05 1 762 . 95 VAL HB H 1.76 0.05 1 763 . 95 VAL HG1 H 0.55 0.05 1 764 . 95 VAL HG2 H 0.65 0.05 1 765 . 95 VAL C C 172.6 0.2 1 766 . 95 VAL CA C 59.3 0.2 1 767 . 95 VAL CB C 35.8 0.2 1 768 . 95 VAL CG1 C 21.3 0.2 1 769 . 95 VAL CG2 C 19.7 0.2 1 770 . 95 VAL N N 126.6 0.2 1 771 . 96 ARG H H 7.97 0.02 1 772 . 96 ARG HA H 4.50 0.05 1 773 . 96 ARG C C 175.6 0.2 1 774 . 96 ARG CA C 54.7 0.2 1 775 . 96 ARG CB C 30.9 0.2 1 776 . 96 ARG CG C 27.6 0.2 1 777 . 96 ARG CD C 42.7 0.2 1 778 . 96 ARG N N 125.9 0.2 1 779 . 97 GLU H H 8.26 0.02 1 780 . 97 GLU HA H 4.39 0.05 1 781 . 97 GLU HB2 H 1.84 0.05 1 782 . 97 GLU HB3 H 1.84 0.05 1 783 . 97 GLU HG2 H 2.00 0.05 1 784 . 97 GLU HG3 H 2.00 0.05 1 785 . 97 GLU C C 175.9 0.2 1 786 . 97 GLU CA C 54.9 0.2 1 787 . 97 GLU CB C 31.0 0.2 1 788 . 97 GLU CG C 36.0 0.2 1 789 . 97 GLU N N 131.6 0.2 1 790 . 98 GLY H H 8.81 0.02 1 791 . 98 GLY HA2 H 3.58 0.05 1 792 . 98 GLY HA3 H 3.96 0.05 1 793 . 98 GLY C C 175.0 0.2 1 794 . 98 GLY CA C 46.8 0.2 1 795 . 98 GLY N N 120.8 0.2 1 796 . 99 LEU H H 8.87 0.02 1 797 . 99 LEU HA H 4.25 0.05 1 798 . 99 LEU HB2 H 1.62 0.05 2 799 . 99 LEU HB3 H 1.64 0.05 2 800 . 99 LEU HG H 1.55 0.05 1 801 . 99 LEU HD1 H 0.82 0.05 1 802 . 99 LEU HD2 H 0.82 0.05 1 803 . 99 LEU C C 177.2 0.2 1 804 . 99 LEU CA C 55.4 0.2 1 805 . 99 LEU CB C 42.2 0.2 1 806 . 99 LEU CG C 27.1 0.2 1 807 . 99 LEU CD1 C 25.3 0.2 1 808 . 99 LEU CD2 C 22.8 0.2 1 809 . 99 LEU N N 131.0 0.2 1 810 . 100 ASN H H 8.00 0.02 1 811 . 100 ASN C C 173.9 0.2 1 812 . 100 ASN CA C 52.7 0.2 1 813 . 100 ASN CB C 40.2 0.2 1 814 . 100 ASN N N 122.2 0.2 1 815 . 101 GLN H H 8.42 0.02 1 816 . 101 GLN HA H 4.00 0.05 1 817 . 101 GLN HB2 H 2.08 0.05 1 818 . 101 GLN HB3 H 2.08 0.05 1 819 . 101 GLN HG2 H 2.51 0.05 1 820 . 101 GLN HG3 H 2.51 0.05 1 821 . 101 GLN C C 174.4 0.2 1 822 . 101 GLN CA C 55.1 0.2 1 823 . 101 GLN CB C 30.0 0.2 1 824 . 101 GLN CG C 34.1 0.2 1 825 . 101 GLN N N 127.3 0.2 1 826 . 101 GLN HE21 H 7.36 0.05 2 827 . 101 GLN HE22 H 6.85 0.05 2 828 . 101 GLN NE2 N 115.5 0.2 1 829 . 102 ILE H H 7.97 0.02 1 830 . 102 ILE CA C 60.1 0.2 1 831 . 102 ILE CB C 42.4 0.2 1 832 . 102 ILE N N 124.7 0.2 1 833 . 103 PHE HA H 4.54 0.05 1 834 . 103 PHE C C 175.1 0.2 1 835 . 103 PHE CA C 58.6 0.2 1 836 . 103 PHE CB C 40.8 0.2 1 837 . 104 LYS H H 7.97 0.02 1 838 . 104 LYS C C 174.4 0.2 1 839 . 104 LYS CA C 54.0 0.2 1 840 . 104 LYS CB C 36.5 0.2 1 841 . 104 LYS N N 124.7 0.2 1 842 . 105 PHE H H 8.25 0.02 1 843 . 105 PHE HA H 4.83 0.5 1 844 . 105 PHE C C 175.0 0.2 1 845 . 105 PHE CA C 55.5 0.2 1 846 . 105 PHE CB C 40.2 0.2 1 847 . 105 PHE N N 124.0 0.2 1 848 . 106 HIS H H 8.95 0.02 1 849 . 106 HIS HA H 5.03 0.05 1 850 . 106 HIS C C 173.2 0.2 1 851 . 106 HIS CA C 54.1 0.2 1 852 . 106 HIS CB C 29.9 0.2 1 853 . 106 HIS N N 128.3 0.2 1 854 . 107 ASN H H 8.75 0.02 1 855 . 107 ASN HA H 4.66 0.05 1 856 . 107 ASN HB2 H 2.59 0.05 2 857 . 107 ASN HB3 H 2.69 0.05 2 858 . 107 ASN C C 174.9 0.2 1 859 . 107 ASN CA C 49.9 0.2 1 860 . 107 ASN CB C 41.1 0.2 1 861 . 107 ASN N N 129.9 0.2 1 862 . 108 PRO HA H 4.38 0.05 1 863 . 108 PRO HB2 H 2.04 0.05 2 864 . 108 PRO HB3 H 2.31 0.05 2 865 . 108 PRO C C 177.5 0.2 1 866 . 108 PRO CA C 64.2 0.2 1 867 . 108 PRO CB C 32.2 0.2 1 868 . 108 PRO CG C 27.1 0.2 1 869 . 108 PRO CD C 51.1 02. 1 870 . 109 LYS H H 8.00 0.02 1 871 . 109 LYS HA H 4.27 0.05 1 872 . 109 LYS HB2 H 1.98 0.05 1 873 . 109 LYS HB3 H 1.98 0.05 1 874 . 109 LYS HG2 H 0.81 0.05 1 875 . 109 LYS HG3 H 0.81 0.05 1 876 . 109 LYS HD2 H 1.46 0.05 2 877 . 109 LYS HD3 H 1.65 0.05 2 878 . 109 LYS HE2 H 3.00 0.05 2 879 . 109 LYS C C 176.8 0.2 1 880 . 109 LYS CA C 56.7 0.2 1 881 . 109 LYS CB C 32.4 0.2 1 882 . 109 LYS CG C 25.3 0.2 1 883 . 109 LYS CD C 29.1 0.2 1 884 . 109 LYS CE C 42.5 0.2 1 885 . 109 LYS N N 122.1 0.2 1 886 . 110 ALA H H 7.53 0.02 1 887 . 110 ALA HA H 4.41 0.05 1 888 . 110 ALA HB H 1.45 0.05 1 889 . 110 ALA C C 177.4 0.2 1 890 . 110 ALA CA C 52.2 0.2 1 891 . 110 ALA CB C 19.6 0.2 1 892 . 110 ALA N N 127.1 0.2 1 893 . 111 GLN H H 8.25 0.02 1 894 . 111 GLN HA H 4.28 0.05 1 895 . 111 GLN HB2 H 1.99 0.05 2 896 . 111 GLN HB3 H 2.11 0.05 2 897 . 111 GLN HG2 H 2.35 0.05 1 898 . 111 GLN HG3 H 2.35 0.05 1 899 . 111 GLN C C 176.0 0.2 1 900 . 111 GLN CA C 56.6 0.2 1 901 . 111 GLN CB C 29.3 0.2 1 902 . 111 GLN CG C 33.8 0.2 1 903 . 111 GLN N N 123.6 0.2 1 904 . 112 ASN H H 8.25 0.02 1 905 . 112 ASN HA H 4.67 0.05 1 906 . 112 ASN HB2 H 2.79 0.05 2 907 . 112 ASN HB3 H 2.85 0.05 2 908 . 112 ASN C C 175.3 0.2 1 909 . 112 ASN CA C 53.5 0.2 1 910 . 112 ASN CB C 39.2 0.2 1 911 . 112 ASN N N 122.7 0.2 1 912 . 112 ASN HD21 H 7.57 0.05 2 913 . 112 ASN HD22 H 6.89 0.05 2 914 . 112 ASN ND2 N 117.4 0.2 1 915 . 113 GLU H H 8.48 0.02 1 916 . 113 GLU HA H 4.33 0.05 1 917 . 113 GLU HB2 H 1.99 0.05 2 918 . 113 GLU HB3 H 2.09 0.05 2 919 . 113 GLU HG2 H 2.19 0.05 1 920 . 113 GLU HG3 H 2.19 0.05 1 921 . 113 GLU C C 176.6 0.2 1 922 . 113 GLU CA C 57.1 0.2 1 923 . 113 GLU CB C 27.8 0.2 1 924 . 113 GLU CG C 33.9 0.2 1 925 . 113 GLU N N 125.0 0.2 1 926 . 114 CYS H H 8.34 0.02 1 927 . 114 CYS HA H 4.56 0.05 1 928 . 114 CYS HB2 H 2.95 0.05 1 929 . 114 CYS HB3 H 2.95 0.05 1 930 . 114 CYS C C 175.1 0.2 1 931 . 114 CYS CA C 58.7 0.2 1 932 . 114 CYS CB C 28.3 0.2 1 933 . 114 CYS N N 123.1 0.2 1 934 . 115 GLY H H 8.39 0.02 1 935 . 115 GLY HA2 H 4.01 0.05 2 936 . 115 GLY HA3 H 4.04 0.05 2 937 . 115 GLY C C 174.0 0.2 1 938 . 115 GLY CA C 45.5 0.2 1 939 . 115 GLY N N 115.3 0.2 1 940 . 116 CYS H H 8.25 0.02 1 941 . 116 CYS HA H 4.58 0.05 1 942 . 116 CYS HB2 H 2.91 0.05 1 943 . 116 CYS HB3 H 2.91 0.05 1 944 . 116 CYS C C 175.0 0.2 1 945 . 116 CYS CA C 58.5 0.2 1 946 . 116 CYS CB C 28.3 0.2 1 947 . 116 CYS N N 122.9 0.2 1 948 . 117 GLY H H 8.55 0.02 1 949 . 117 GLY HA2 H 3.97 0.05 1 950 . 117 GLY HA3 H 3.97 0.05 1 951 . 117 GLY C C 173.9 0.2 1 952 . 117 GLY CA C 45.5 0.2 1 953 . 117 GLY N N 115.8 0.2 1 954 . 118 GLU H H 8.24 0.02 1 955 . 118 GLU HA H 4.47 0.05 1 956 . 118 GLU HB2 H 1.91 0.05 1 957 . 118 GLU HB3 H 1.91 0.05 1 958 . 118 GLU HG2 H 2.19 0.05 1 959 . 118 GLU HG3 H 2.19 0.05 1 960 . 118 GLU C C 176.3 0.2 1 961 . 118 GLU CA C 56.3 0.2 1 962 . 118 GLU CB C 30.9 0.2 1 963 . 118 GLU CG C 36.4 0.2 1 964 . 118 GLU N N 124.9 0.2 1 965 . 119 SER H H 8.32 0.02 1 966 . 119 SER HA H 4.56 0.05 1 967 . 119 SER HB2 H 3.82 0.05 1 968 . 119 SER HB3 H 3.82 0.05 1 969 . 119 SER C C 173.6 0.2 1 970 . 119 SER CA C 58.0 0.2 1 971 . 119 SER CB C 64.3 0.2 1 972 . 119 SER N N 120.9 0.2 1 973 . 120 PHE H H 8.33 0.02 1 974 . 120 PHE HA H 4.83 0.05 1 975 . 120 PHE HB2 H 3.00 0.05 2 976 . 120 PHE HB3 H 3.14 0.05 2 977 . 120 PHE C C 175.6 0.2 1 978 . 120 PHE CA C 57.3 0.2 1 979 . 120 PHE CB C 40.4 0.2 1 980 . 120 PHE N N 125.6 0.2 1 981 . 121 GLY H H 8.46 0.02 1 982 . 121 GLY HA2 H 3.93 0.05 1 983 . 121 GLY HA3 H 3.93 0.05 1 984 . 121 GLY C C 173.0 0.2 1 985 . 121 GLY CA C 45.3 0.2 1 986 . 121 GLY N N 113.6 0.2 1 987 . 122 VAL H H 8.09 0.02 1 988 . 122 VAL HA H 4.34 0.05 1 989 . 122 VAL HB H 2.11 0.05 1 990 . 122 VAL HG1 H 0.95 0.05 1 991 . 122 VAL HG2 H 0.93 0.05 1 992 . 122 VAL C C 175.9 0.2 1 993 . 122 VAL CA C 61.7 0.2 1 994 . 122 VAL CB C 33.5 0.2 1 995 . 122 VAL CG1 C 21.4 0.2 1 996 . 122 VAL CG2 C 20.3 0.2 1 997 . 122 VAL N N 122.4 0.2 1 998 . 123 LEU H H 8.45 0.02 1 999 . 123 LEU HA H 4.34 0.05 1 1000 . 123 LEU HB2 H 1.53 0.05 2 1001 . 123 LEU HB3 H 1.58 0.05 2 1002 . 123 LEU HD1 H 0.82 0.05 1 1003 . 123 LEU HD2 H 0.82 0.05 1 1004 . 123 LEU C C 176.8 0.2 1 1005 . 123 LEU CA C 55.1 0.2 1 1006 . 123 LEU CB C 42.5 0.2 1 1007 . 123 LEU CD1 C 25.0 0.2 1 1008 . 123 LEU CD2 C 24.3 0.2 1 1009 . 123 LEU N N 129.5 0.2 1 1010 . 124 GLU H H 8.41 0.02 1 1011 . 124 GLU HA H 4.25 0.05 1 1012 . 124 GLU HB2 H 1.89 0.05 1 1013 . 124 GLU HB3 H 1.89 0.05 1 1014 . 124 GLU HG2 H 2.15 0.05 2 1015 . 124 GLU HG3 H 2.21 0.05 2 1016 . 124 GLU C C 175.9 0.2 1 1017 . 124 GLU CA C 56.1 0.2 1 1018 . 124 GLU CB C 30.6 0.2 1 1019 . 124 GLU CG C 36.2 0.2 1 1020 . 124 GLU N N 127.1 0.2 1 1021 . 125 HIS H H 8.32 0.02 1 1022 . 125 HIS C C 174.8 0.2 1 1023 . 125 HIS N N 124.7 0.2 1 stop_ save_