data_16174 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 15N, 13C and 1H resonance assignments for the Rv0287-Rv0288 complex ; _BMRB_accession_number 16174 _BMRB_flat_file_name bmr16174.str _Entry_type original _Submission_date 2009-02-13 _Accession_date 2009-02-13 _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 Ilghari Dariush . . 2 Waters Lorna C. . 3 Veverka Vaclave . . 4 Muskett Frederick W. . 5 Carr Mark D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 922 "13C chemical shifts" 487 "15N chemical shifts" 197 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-12 update BMRB 'complete entry citation' 2009-07-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(15)N, (13)C and (1)H resonance assignments and secondary structure determination of the Mycobacterium tuberculosis Rv0287-Rv0288 protein complex.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19888683 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ilghari Dariush . . 2 Waters Lorna C. . 3 Veverka Vaclav . . 4 Muskett Frederick W. . 5 Carr Mark D. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 3 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 171 _Page_last 174 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Rv0287-Rv0288 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rv0287 $Rv0287 Rv0288 $Rv0288 stop_ _System_molecular_weight 20237.6 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function Unknown stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Rv0287 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rv0287 _Molecular_mass 9777.91 _Mol_thiol_state 'not present' loop_ _Biological_function 'FUNCTION UNKNOWN' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MSLLDAHIPQLVASQSAFAA KAGLMRHTIGQAEQAAMSAQ AFHQGESSAAFQAAHARFVA AAAKVNTLLDVAQANLGEAA GTYVAADAAAASTYTGF ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 LEU 4 LEU 5 ASP 6 ALA 7 HIS 8 ILE 9 PRO 10 GLN 11 LEU 12 VAL 13 ALA 14 SER 15 GLN 16 SER 17 ALA 18 PHE 19 ALA 20 ALA 21 LYS 22 ALA 23 GLY 24 LEU 25 MET 26 ARG 27 HIS 28 THR 29 ILE 30 GLY 31 GLN 32 ALA 33 GLU 34 GLN 35 ALA 36 ALA 37 MET 38 SER 39 ALA 40 GLN 41 ALA 42 PHE 43 HIS 44 GLN 45 GLY 46 GLU 47 SER 48 SER 49 ALA 50 ALA 51 PHE 52 GLN 53 ALA 54 ALA 55 HIS 56 ALA 57 ARG 58 PHE 59 VAL 60 ALA 61 ALA 62 ALA 63 ALA 64 LYS 65 VAL 66 ASN 67 THR 68 LEU 69 LEU 70 ASP 71 VAL 72 ALA 73 GLN 74 ALA 75 ASN 76 LEU 77 GLY 78 GLU 79 ALA 80 ALA 81 GLY 82 THR 83 TYR 84 VAL 85 ALA 86 ALA 87 ASP 88 ALA 89 ALA 90 ALA 91 ALA 92 SER 93 THR 94 TYR 95 THR 96 GLY 97 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 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 2KG7 "Structure And Features Of The Complex Formed By The Tuberculosis Virulence Factors Rv0287 And Rv0288" 100.00 97 100.00 100.00 1.07e-57 DBJ BAH24594 "hypothetical protein TB9.8 [Mycobacterium bovis BCG str. Tokyo 172]" 100.00 97 100.00 100.00 1.07e-57 DBJ BAL64138 "hypothetical protein ERDMAN_0321 [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 100.00 97 100.00 100.00 1.07e-57 DBJ BAQ04147 "hypothetical protein KURONO_0326 [Mycobacterium tuberculosis str. Kurono]" 100.00 97 100.00 100.00 1.07e-57 DBJ GAA44081 "hypothetical protein NCGM2209_0682 [Mycobacterium tuberculosis NCGM2209]" 100.00 97 100.00 100.00 1.07e-57 EMBL CAL70312 "Conserved hypothetical protein TB9.8 [Mycobacterium bovis BCG str. Pasteur 1173P2]" 100.00 97 100.00 100.00 1.07e-57 EMBL CCC25361 "ESAT-6 like protein ESXG (conserved hypothetical protein TB9.8) [Mycobacterium africanum GM041182]" 100.00 97 100.00 100.00 1.07e-57 EMBL CCC42636 "ESAT-6 like protein ESXG (conserved hypothetical protein TB9.8) [Mycobacterium canettii CIPT 140010059]" 100.00 97 100.00 100.00 1.07e-57 EMBL CCC62888 "conserved hypothetical protein TB9.8 [Mycobacterium bovis BCG str. Moreau RDJ]" 100.00 97 100.00 100.00 1.07e-57 EMBL CCE35829 "esxG [Mycobacterium tuberculosis UT205]" 100.00 97 100.00 100.00 1.07e-57 GB AAK44524 "PE family protein [Mycobacterium tuberculosis CDC1551]" 100.00 97 100.00 100.00 1.07e-57 GB ABQ72014 "PE family protein [Mycobacterium tuberculosis H37Ra]" 100.00 97 100.00 100.00 1.07e-57 GB ABR04637 "Esat-6 like protein esxG [Mycobacterium tuberculosis F11]" 100.00 97 100.00 100.00 1.07e-57 GB ACT23320 "esat-6 like protein esxG [Mycobacterium tuberculosis KZN 1435]" 100.00 97 100.00 100.00 1.07e-57 GB AEB02425 "esat-6 like protein esxG [Mycobacterium tuberculosis KZN 4207]" 100.00 97 100.00 100.00 1.07e-57 REF NP_214801 "ESAT-6 like protein EsxG [Mycobacterium tuberculosis H37Rv]" 100.00 97 100.00 100.00 1.07e-57 REF NP_853959 "hypothetical protein Mb0295 [Mycobacterium bovis AF2122/97]" 100.00 97 100.00 100.00 1.07e-57 REF WP_003401503 "MULTISPECIES: type VII secretion system protein EsxS [Mycobacterium]" 100.00 97 100.00 100.00 1.07e-57 REF WP_023643653 "type VII secretion system protein EsxS [Mycobacterium tuberculosis]" 100.00 97 98.97 98.97 4.27e-57 REF WP_031652217 "type VII secretion protein EsxS [Mycobacterium tuberculosis]" 100.00 97 98.97 98.97 4.61e-57 stop_ save_ save_Rv0288 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rv0288 _Molecular_mass 10477.6 _Mol_thiol_state 'not present' loop_ _Biological_function 'FUNCTION UNKNOWN' stop_ _Details . _Residue_count 97 _Mol_residue_sequence ; SMSQIMYNYPAMLGHAGDMA GYAGTLQSLGAEIAVEQAAL QSAWQGDTGITYQAWQAQWN QAMEDLVRAYHAMSSTHEAN TMAMMARDTAEAAKWGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 601 SER 2 602 MET 3 603 SER 4 604 GLN 5 605 ILE 6 606 MET 7 607 TYR 8 608 ASN 9 609 TYR 10 610 PRO 11 611 ALA 12 612 MET 13 613 LEU 14 614 GLY 15 615 HIS 16 616 ALA 17 617 GLY 18 618 ASP 19 619 MET 20 620 ALA 21 621 GLY 22 622 TYR 23 623 ALA 24 624 GLY 25 625 THR 26 626 LEU 27 627 GLN 28 628 SER 29 629 LEU 30 630 GLY 31 631 ALA 32 632 GLU 33 633 ILE 34 634 ALA 35 635 VAL 36 636 GLU 37 637 GLN 38 638 ALA 39 639 ALA 40 640 LEU 41 641 GLN 42 642 SER 43 643 ALA 44 644 TRP 45 645 GLN 46 646 GLY 47 647 ASP 48 648 THR 49 649 GLY 50 650 ILE 51 651 THR 52 652 TYR 53 653 GLN 54 654 ALA 55 655 TRP 56 656 GLN 57 657 ALA 58 658 GLN 59 659 TRP 60 660 ASN 61 661 GLN 62 662 ALA 63 663 MET 64 664 GLU 65 665 ASP 66 666 LEU 67 667 VAL 68 668 ARG 69 669 ALA 70 670 TYR 71 671 HIS 72 672 ALA 73 673 MET 74 674 SER 75 675 SER 76 676 THR 77 677 HIS 78 678 GLU 79 679 ALA 80 680 ASN 81 681 THR 82 682 MET 83 683 ALA 84 684 MET 85 685 MET 86 686 ALA 87 687 ARG 88 688 ASP 89 689 THR 90 690 ALA 91 691 GLU 92 692 ALA 93 693 ALA 94 694 LYS 95 695 TRP 96 696 GLY 97 697 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2KG7 "Structure And Features Of The Complex Formed By The Tuberculosis Virulence Factors Rv0287 And Rv0288" 100.00 97 100.00 100.00 4.00e-61 DBJ BAH24595 "low molecular weight protein antigen 7 [Mycobacterium bovis BCG str. Tokyo 172]" 98.97 96 100.00 100.00 1.79e-60 DBJ BAL64139 "low molecular weight protein antigen 7 [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 98.97 96 100.00 100.00 1.79e-60 DBJ BAQ04148 "low molecular weight protein antigen 7 [Mycobacterium tuberculosis str. Kurono]" 98.97 96 100.00 100.00 1.79e-60 DBJ GAA44082 "low molecular weight protein antigen 7 [Mycobacterium tuberculosis NCGM2209]" 98.97 96 100.00 100.00 1.79e-60 EMBL CAA05168 "10 kDA protein [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 98.97 96 100.00 100.00 1.79e-60 EMBL CAD93160 "LOW MOLECULAR WEIGHT PROTEIN ANTIGEN 7 CFP7 (10 kDa ANTIGEN) (CFP-7) (PROTEIN TB10.4) [Mycobacterium bovis AF2122/97]" 98.97 96 100.00 100.00 1.79e-60 EMBL CAL70313 "Low molecular weight protein antigen 7 cfp7 [Mycobacterium bovis BCG str. Pasteur 1173P2]" 98.97 96 100.00 100.00 1.79e-60 EMBL CCC25362 "low molecular weight protein antigen 7 EsxH (10 kDa antigen) (CFP-7) (protein TB10.4) [Mycobacterium africanum GM041182]" 98.97 96 98.96 100.00 3.40e-60 EMBL CCC42637 "low molecular weight protein antigen 7 ESXH (10 kDa antigen) (CFP-7) (protein TB10.4) [Mycobacterium canettii CIPT 140010059]" 98.97 96 100.00 100.00 1.79e-60 GB AAK44525 "secreted antigen, putative [Mycobacterium tuberculosis CDC1551]" 98.97 96 100.00 100.00 1.79e-60 GB ABQ72015 "antigen Esxh [Mycobacterium tuberculosis H37Ra]" 98.97 96 100.00 100.00 1.79e-60 GB ABR04638 "low molecular weight protein antigen 7 esxH (10 kda antigen) (protein TB10.4) [Mycobacterium tuberculosis F11]" 98.97 96 100.00 100.00 1.79e-60 GB ACT23321 "low molecular weight protein antigen 7 esxH [Mycobacterium tuberculosis KZN 1435]" 98.97 96 100.00 100.00 1.79e-60 GB AEB02426 "low molecular weight protein antigen 7 esxH [Mycobacterium tuberculosis KZN 4207]" 98.97 96 100.00 100.00 1.79e-60 REF NP_214802 "ESAT-6-like protein EsxH [Mycobacterium tuberculosis H37Rv]" 98.97 96 100.00 100.00 1.79e-60 REF NP_334711 "secreted antigen [Mycobacterium tuberculosis CDC1551]" 98.97 96 100.00 100.00 1.79e-60 REF NP_853960 "low molecular weight protein antigen 7 CFP7 (10 kDa antigen) (CFP-7) (protein TB10.4) [Mycobacterium bovis AF2122/97]" 98.97 96 100.00 100.00 1.79e-60 REF WP_003401514 "MULTISPECIES: EsxH [Mycobacterium tuberculosis complex]" 98.97 96 100.00 100.00 1.79e-60 REF WP_003902934 "EsxH [Mycobacterium tuberculosis]" 98.97 96 98.96 98.96 1.96e-59 SP P0A569 "RecName: Full=ESAT-6-like protein EsxH; AltName: Full=10 kDa antigen CFP7; Short=CFP-7; AltName: Full=Low molecular weight prot" 98.97 96 100.00 100.00 1.79e-60 SP P9WNK2 "RecName: Full=ESAT-6-like protein EsxH; AltName: Full=10 kDa antigen CFP7; Short=CFP-7; AltName: Full=Low molecular weight prot" 98.97 96 100.00 100.00 1.79e-60 SP P9WNK3 "RecName: Full=ESAT-6-like protein EsxH; AltName: Full=10 kDa antigen CFP7; Short=CFP-7; AltName: Full=Low molecular weight prot" 98.97 96 100.00 100.00 1.79e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $Rv0287 tuberculosis 1773 Bacteria . Mycobacterium tuberculosis H37Rv Rv0287 $Rv0288 tuberculosis 1773 Bacteria . Mycobacterium tuberculosis H37Rv Rv0288 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 $Rv0287 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pLEICS-01 $Rv0288 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pLECS-01 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Labelled Rv0287. unlabelled Rv0288, Sodium phosphate, NaCl, PMSF, Sodium Azide' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv0287 .7 mM '[U-98% 15N]' $Rv0288 .7 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' PMSF 100 uM 'natural abundance' 'sodium azide' .02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Labelled Rv0288. unlabelled Rv0287, Sodium phosphate, NaCl, PMSF, Sodium Azide' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv0288 .7 mM '[U-98% 15N]' $Rv0287 .7 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' PMSF 100 uM 'natural abundance' 'sodium azide' .02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Labelled Rv0287. unlabelled Rv0288, Sodium phosphate, NaCl, PMSF, Sodium Azide' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv0287 1 mM '[U-99% 13C]' $Rv0288 1 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' PMSF 100 uM 'natural abundance' 'sodium azide' .02 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'Labelled Rv0288. unlabelled Rv0287, Sodium phosphate, NaCl, PMSF, Sodium Azide' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv0288 1 mM '[U-99% 13C]' $Rv0287 1 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' PMSF 100 uM 'natural abundance' 'sodium azide' .02 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details 'Labelled Rv0287. unlabelled Rv0288, Sodium phosphate, NaCl, PMSF, Sodium Azide' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv0287 1 mM '[U-99% 13C; U-98% 15N]' $Rv0288 1 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' PMSF 100 uM 'natural abundance' 'sodium azide' .02 % 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details 'Labelled Rv0288. unlabelled Rv0287, Sodium phosphate, NaCl, PMSF, Sodium Azide' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv0288 1 mM '[U-99% 13C; U-98% 15N]' $Rv0287 1 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' PMSF 100 uM 'natural abundance' 'sodium azide' .02 % 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details 'Unlabelled Rv0287. unlabelled Rv0288, Sodium phosphate, NaCl, PMSF, Sodium Azide' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv0288 .7 mM 'natural abundance' $Rv0287 .7 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' PMSF 100 uM 'natural abundance' 'sodium azide' .02 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 'Bruker Topspin 2.0' loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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 $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_7 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_7 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_5 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_5 save_ save_3D_CBCA_(CO)_NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA (CO) NH' _Sample_label $sample_5 save_ save_TROSY_HNCOCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'TROSY HNCOCA' _Sample_label $sample_5 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_4 save_ save_3D_HNCA_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_6 save_ save_3D_HNCACB_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_6 save_ save_3D_CBCA(CO)NH_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_6 save_ save_TROSY_HNCOCA_22 _Saveframe_category NMR_applied_experiment _Experiment_name 'TROSY HNCOCA' _Sample_label $sample_6 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' .125 . mM pH 6.5 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_assigned_chem_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D HNCA' '3D HNCACB' '3D CBCA (CO) NH' 'TROSY HNCOCA' '3D 1H-15N TOCSY' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_7 $sample_5 $sample_2 $sample_4 $sample_6 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Rv0287 _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 HE H 2.050 0.020 1 2 1 1 MET CA C 54.561 0.400 1 3 1 1 MET CE C 24.503 0.400 1 4 2 2 SER H H 8.280 0.020 1 5 2 2 SER HA H 4.459 0.020 1 6 2 2 SER HB2 H 3.857 0.020 2 7 2 2 SER HB3 H 3.857 0.020 2 8 2 2 SER CA C 58.378 0.400 1 9 2 2 SER CB C 64.204 0.400 1 10 2 2 SER N N 121.400 0.400 1 11 3 3 LEU H H 8.405 0.020 1 12 3 3 LEU HA H 4.391 0.020 1 13 3 3 LEU HB2 H 1.639 0.020 2 14 3 3 LEU HB3 H 1.639 0.020 2 15 3 3 LEU CA C 55.523 0.400 1 16 3 3 LEU CB C 42.184 0.400 1 17 3 3 LEU N N 124.239 0.400 1 18 4 4 LEU H H 8.168 0.020 1 19 4 4 LEU HA H 4.355 0.020 1 20 4 4 LEU HB2 H 1.637 0.020 2 21 4 4 LEU HB3 H 1.637 0.020 2 22 4 4 LEU HD1 H 0.907 0.020 2 23 4 4 LEU HD2 H 0.875 0.020 2 24 4 4 LEU HG H 1.632 0.020 1 25 4 4 LEU CA C 55.581 0.400 1 26 4 4 LEU CB C 42.262 0.400 1 27 4 4 LEU CD1 C 24.883 0.400 1 28 4 4 LEU CD2 C 23.593 0.400 1 29 4 4 LEU CG C 27.081 0.400 1 30 4 4 LEU N N 121.422 0.400 1 31 5 5 ASP H H 8.062 0.020 1 32 5 5 ASP HA H 4.550 0.020 1 33 5 5 ASP HB2 H 2.642 0.020 2 34 5 5 ASP HB3 H 2.642 0.020 2 35 5 5 ASP CA C 54.608 0.400 1 36 5 5 ASP CB C 41.326 0.400 1 37 5 5 ASP N N 120.563 0.400 1 38 6 6 ALA H H 8.005 0.020 1 39 6 6 ALA HA H 4.260 0.020 1 40 6 6 ALA HB H 1.358 0.020 1 41 6 6 ALA CA C 52.770 0.400 1 42 6 6 ALA CB C 19.345 0.400 1 43 6 6 ALA N N 123.418 0.400 1 44 7 7 HIS H H 8.309 0.020 1 45 7 7 HIS HA H 4.603 0.020 1 46 7 7 HIS HB2 H 3.114 0.020 2 47 7 7 HIS HB3 H 3.114 0.020 2 48 7 7 HIS CA C 56.117 0.400 1 49 7 7 HIS CB C 30.242 0.400 1 50 7 7 HIS N N 117.844 0.400 1 51 8 8 ILE H H 7.923 0.020 1 52 8 8 ILE HA H 4.357 0.020 1 53 8 8 ILE HB H 1.862 0.020 1 54 8 8 ILE HD1 H 0.835 0.020 1 55 8 8 ILE HG12 H 1.439 0.020 2 56 8 8 ILE HG13 H 1.100 0.020 2 57 8 8 ILE HG2 H 0.903 0.020 1 58 8 8 ILE CA C 59.249 0.400 1 59 8 8 ILE CB C 38.282 0.400 1 60 8 8 ILE CD1 C 12.628 0.400 1 61 8 8 ILE CG1 C 27.033 0.400 1 62 8 8 ILE CG2 C 17.235 0.400 1 63 8 8 ILE N N 123.382 0.400 1 64 9 9 PRO HA H 4.349 0.020 1 65 9 9 PRO HB2 H 2.305 0.020 2 66 9 9 PRO HB3 H 1.878 0.020 2 67 9 9 PRO HD2 H 3.807 0.020 2 68 9 9 PRO HD3 H 3.651 0.020 2 69 9 9 PRO HG2 H 2.050 0.020 2 70 9 9 PRO HG3 H 1.969 0.020 2 71 9 9 PRO CA C 63.739 0.400 1 72 9 9 PRO CB C 32.056 0.400 1 73 9 9 PRO CD C 50.960 0.400 1 74 9 9 PRO CG C 27.501 0.400 1 75 10 10 GLN H H 8.361 0.020 1 76 10 10 GLN HA H 4.269 0.020 1 77 10 10 GLN HB2 H 2.074 0.020 2 78 10 10 GLN HB3 H 2.006 0.020 2 79 10 10 GLN HE21 H 7.396 0.020 2 80 10 10 GLN HE22 H 6.787 0.020 2 81 10 10 GLN HG2 H 2.388 0.020 2 82 10 10 GLN HG3 H 2.388 0.020 2 83 10 10 GLN CA C 56.417 0.400 1 84 10 10 GLN CB C 29.270 0.400 1 85 10 10 GLN CG C 33.937 0.400 1 86 10 10 GLN N N 119.051 0.400 1 87 10 10 GLN NE2 N 111.005 0.400 1 88 11 11 LEU H H 8.186 0.020 1 89 11 11 LEU HA H 4.314 0.020 1 90 11 11 LEU HB2 H 1.631 0.020 2 91 11 11 LEU HB3 H 1.597 0.020 2 92 11 11 LEU HD1 H 0.904 0.020 2 93 11 11 LEU HD2 H 0.861 0.020 2 94 11 11 LEU HG H 1.602 0.020 1 95 11 11 LEU CA C 55.559 0.400 1 96 11 11 LEU CB C 42.244 0.400 1 97 11 11 LEU CD1 C 24.889 0.400 1 98 11 11 LEU CD2 C 23.575 0.400 1 99 11 11 LEU CG C 27.087 0.400 1 100 11 11 LEU N N 121.318 0.400 1 101 12 12 VAL H H 7.989 0.020 1 102 12 12 VAL HA H 4.051 0.020 1 103 12 12 VAL HB H 2.074 0.020 1 104 12 12 VAL HG1 H 0.941 0.020 2 105 12 12 VAL HG2 H 0.941 0.020 2 106 12 12 VAL CA C 62.967 0.400 1 107 12 12 VAL CB C 32.631 0.400 1 108 12 12 VAL CG1 C 21.127 0.400 1 109 12 12 VAL N N 120.409 0.400 1 110 13 13 ALA H H 8.260 0.020 1 111 13 13 ALA HA H 4.346 0.020 1 112 13 13 ALA HB H 1.431 0.020 1 113 13 13 ALA CA C 53.283 0.400 1 114 13 13 ALA CB C 19.249 0.400 1 115 13 13 ALA N N 126.532 0.400 1 116 14 14 SER H H 8.293 0.020 1 117 14 14 SER HA H 4.475 0.020 1 118 14 14 SER HB2 H 3.949 0.020 2 119 14 14 SER HB3 H 3.949 0.020 2 120 14 14 SER CA C 59.316 0.400 1 121 14 14 SER CB C 64.017 0.400 1 122 14 14 SER N N 114.812 0.400 1 123 15 15 GLN H H 8.528 0.020 1 124 15 15 GLN HA H 4.267 0.020 1 125 15 15 GLN HB2 H 2.098 0.020 2 126 15 15 GLN HB3 H 1.959 0.020 2 127 15 15 GLN HG2 H 2.307 0.020 2 128 15 15 GLN HG3 H 2.307 0.020 2 129 15 15 GLN CA C 57.262 0.400 1 130 15 15 GLN CB C 29.271 0.400 1 131 15 15 GLN N N 122.192 0.400 1 132 16 16 SER H H 8.254 0.020 1 133 16 16 SER HA H 4.415 0.020 1 134 16 16 SER HB2 H 3.987 0.020 2 135 16 16 SER HB3 H 3.987 0.020 2 136 16 16 SER CA C 59.466 0.400 1 137 16 16 SER CB C 63.917 0.400 1 138 16 16 SER N N 116.000 0.400 1 139 17 17 ALA H H 8.455 0.020 1 140 17 17 ALA HA H 4.418 0.020 1 141 17 17 ALA HB H 1.508 0.020 1 142 17 17 ALA CA C 53.922 0.400 1 143 17 17 ALA CB C 18.631 0.400 1 144 17 17 ALA N N 126.860 0.400 1 145 18 18 PHE H H 8.742 0.020 1 146 18 18 PHE HA H 3.717 0.020 1 147 18 18 PHE HB2 H 3.065 0.020 2 148 18 18 PHE HB3 H 3.065 0.020 2 149 18 18 PHE HD1 H 6.945 0.020 1 150 18 18 PHE HD2 H 6.945 0.020 1 151 18 18 PHE CA C 63.219 0.400 1 152 18 18 PHE CB C 39.182 0.400 1 153 18 18 PHE N N 120.164 0.400 1 154 19 19 ALA H H 8.430 0.020 1 155 19 19 ALA HA H 3.916 0.020 1 156 19 19 ALA HB H 1.470 0.020 1 157 19 19 ALA CA C 55.231 0.400 1 158 19 19 ALA CB C 18.174 0.400 1 159 19 19 ALA N N 119.897 0.400 1 160 20 20 ALA H H 8.043 0.020 1 161 20 20 ALA HA H 4.108 0.020 1 162 20 20 ALA CA C 55.103 0.400 1 163 20 20 ALA CB C 18.130 0.400 1 164 20 20 ALA N N 121.595 0.400 1 165 21 21 LYS H H 8.001 0.020 1 166 21 21 LYS HA H 3.965 0.020 1 167 21 21 LYS HD2 H 1.606 0.020 2 168 21 21 LYS HD3 H 1.413 0.020 2 169 21 21 LYS HE2 H 2.970 0.020 2 170 21 21 LYS HE3 H 2.922 0.020 2 171 21 21 LYS HG2 H 1.633 0.020 2 172 21 21 LYS HG3 H 1.409 0.020 2 173 21 21 LYS CA C 59.608 0.400 1 174 21 21 LYS CB C 32.623 0.400 1 175 21 21 LYS CD C 29.265 0.400 1 176 21 21 LYS CE C 42.065 0.400 1 177 21 21 LYS CG C 26.426 0.400 1 178 21 21 LYS N N 119.548 0.400 1 179 22 22 ALA H H 8.760 0.020 1 180 22 22 ALA HA H 3.834 0.020 1 181 22 22 ALA HB H 1.218 0.020 1 182 22 22 ALA CA C 55.196 0.400 1 183 22 22 ALA CB C 18.749 0.400 1 184 22 22 ALA N N 122.436 0.400 1 185 23 23 GLY H H 8.077 0.020 1 186 23 23 GLY HA2 H 3.835 0.020 2 187 23 23 GLY HA3 H 3.835 0.020 2 188 23 23 GLY CA C 47.301 0.400 1 189 23 23 GLY N N 104.701 0.400 1 190 24 24 LEU H H 7.929 0.020 1 191 24 24 LEU HA H 4.298 0.020 1 192 24 24 LEU HB2 H 1.875 0.020 2 193 24 24 LEU HB3 H 1.756 0.020 2 194 24 24 LEU HD1 H 0.943 0.020 2 195 24 24 LEU HD2 H 0.904 0.020 2 196 24 24 LEU HG H 1.613 0.020 1 197 24 24 LEU CA C 57.552 0.400 1 198 24 24 LEU CB C 41.666 0.400 1 199 24 24 LEU CD1 C 23.515 0.400 1 200 24 24 LEU CD2 C 25.026 0.400 1 201 24 24 LEU N N 123.794 0.400 1 202 25 25 MET H H 8.894 0.020 1 203 25 25 MET HA H 4.384 0.020 1 204 25 25 MET HB2 H 2.098 0.020 2 205 25 25 MET HB3 H 2.098 0.020 2 206 25 25 MET HE H 2.305 0.020 1 207 25 25 MET HG2 H 2.531 0.020 2 208 25 25 MET HG3 H 2.531 0.020 2 209 25 25 MET CA C 58.832 0.400 1 210 25 25 MET CB C 31.068 0.400 1 211 25 25 MET CE C 18.870 0.400 1 212 25 25 MET CG C 32.516 0.400 1 213 25 25 MET N N 124.684 0.400 1 214 26 26 ARG H H 8.236 0.020 1 215 26 26 ARG HA H 3.918 0.020 1 216 26 26 ARG HB2 H 1.930 0.020 2 217 26 26 ARG HB3 H 1.930 0.020 2 218 26 26 ARG HD2 H 3.327 0.020 2 219 26 26 ARG HD3 H 3.114 0.020 2 220 26 26 ARG HG2 H 1.929 0.020 2 221 26 26 ARG HG3 H 1.821 0.020 2 222 26 26 ARG CA C 60.727 0.400 1 223 26 26 ARG CB C 30.219 0.400 1 224 26 26 ARG CD C 43.917 0.400 1 225 26 26 ARG CG C 24.720 0.400 1 226 26 26 ARG N N 118.496 0.400 1 227 27 27 HIS H H 8.116 0.020 1 228 27 27 HIS HA H 4.405 0.020 1 229 27 27 HIS HB2 H 3.277 0.020 2 230 27 27 HIS HB3 H 3.277 0.020 2 231 27 27 HIS HD2 H 6.950 0.020 1 232 27 27 HIS HE1 H 6.762 0.020 1 233 27 27 HIS CA C 59.772 0.400 1 234 27 27 HIS CB C 31.248 0.400 1 235 27 27 HIS N N 118.166 0.400 1 236 28 28 THR H H 8.781 0.020 1 237 28 28 THR HA H 3.833 0.020 1 238 28 28 THR HB H 4.296 0.020 1 239 28 28 THR HG2 H 1.292 0.020 1 240 28 28 THR CA C 67.745 0.400 1 241 28 28 THR CB C 68.169 0.400 1 242 28 28 THR CG2 C 21.270 0.400 1 243 28 28 THR N N 117.890 0.400 1 244 29 29 ILE H H 8.534 0.020 1 245 29 29 ILE HA H 3.497 0.020 1 246 29 29 ILE HB H 1.906 0.020 1 247 29 29 ILE HD1 H 0.812 0.020 1 248 29 29 ILE HG12 H 0.703 0.020 2 249 29 29 ILE HG2 H 0.904 0.020 1 250 29 29 ILE CA C 67.398 0.400 1 251 29 29 ILE CB C 38.411 0.400 1 252 29 29 ILE CD1 C 14.057 0.400 1 253 29 29 ILE CG1 C 31.638 0.400 1 254 29 29 ILE CG2 C 17.968 0.400 1 255 29 29 ILE N N 122.538 0.400 1 256 30 30 GLY H H 7.337 0.020 1 257 30 30 GLY HA2 H 4.040 0.020 2 258 30 30 GLY HA3 H 4.040 0.020 2 259 30 30 GLY CA C 47.379 0.400 1 260 30 30 GLY N N 104.829 0.400 1 261 31 31 GLN H H 8.008 0.020 1 262 31 31 GLN HA H 3.901 0.020 1 263 31 31 GLN HB2 H 2.161 0.020 2 264 31 31 GLN HB3 H 2.048 0.020 2 265 31 31 GLN HE21 H 7.397 0.020 2 266 31 31 GLN HE22 H 6.860 0.020 2 267 31 31 GLN HG2 H 2.187 0.020 2 268 31 31 GLN HG3 H 2.037 0.020 2 269 31 31 GLN CA C 58.513 0.400 1 270 31 31 GLN CB C 28.755 0.400 1 271 31 31 GLN CG C 34.033 0.400 1 272 31 31 GLN N N 120.301 0.400 1 273 31 31 GLN NE2 N 112.719 0.400 1 274 32 32 ALA H H 8.631 0.020 1 275 32 32 ALA HA H 3.082 0.020 1 276 32 32 ALA HB H 0.998 0.020 1 277 32 32 ALA CA C 54.424 0.400 1 278 32 32 ALA CB C 17.710 0.400 1 279 32 32 ALA N N 123.634 0.400 1 280 33 33 GLU H H 8.542 0.020 1 281 33 33 GLU CA C 60.294 0.400 1 282 33 33 GLU CB C 29.534 0.400 1 283 33 33 GLU N N 121.768 0.400 1 284 34 34 GLN H H 7.926 0.020 1 285 34 34 GLN HA H 4.010 0.020 1 286 34 34 GLN HB2 H 2.153 0.020 2 287 34 34 GLN HB3 H 2.153 0.020 2 288 34 34 GLN HG2 H 2.467 0.020 2 289 34 34 GLN HG3 H 2.467 0.020 2 290 34 34 GLN CA C 58.965 0.400 1 291 34 34 GLN CB C 28.252 0.400 1 292 34 34 GLN CG C 33.961 0.400 1 293 34 34 GLN N N 118.130 0.400 1 294 35 35 ALA H H 8.157 0.020 1 295 35 35 ALA HA H 4.210 0.020 1 296 35 35 ALA HB H 1.512 0.020 1 297 35 35 ALA CA C 55.148 0.400 1 298 35 35 ALA CB C 18.389 0.400 1 299 35 35 ALA N N 122.485 0.400 1 300 36 36 ALA H H 7.809 0.020 1 301 36 36 ALA HA H 4.355 0.020 1 302 36 36 ALA HB H 1.436 0.020 1 303 36 36 ALA CA C 54.945 0.400 1 304 36 36 ALA CB C 18.541 0.400 1 305 36 36 ALA N N 120.609 0.400 1 306 37 37 MET H H 8.250 0.020 1 307 37 37 MET HA H 4.182 0.020 1 308 37 37 MET HB2 H 2.185 0.020 2 309 37 37 MET HB3 H 2.092 0.020 2 310 37 37 MET HE H 1.902 0.020 1 311 37 37 MET HG2 H 2.714 0.020 2 312 37 37 MET HG3 H 2.553 0.020 2 313 37 37 MET CA C 57.595 0.400 1 314 37 37 MET CB C 31.772 0.400 1 315 37 37 MET CE C 16.672 0.400 1 316 37 37 MET CG C 32.195 0.400 1 317 37 37 MET N N 116.260 0.400 1 318 38 38 SER H H 8.255 0.020 1 319 38 38 SER HA H 4.232 0.020 1 320 38 38 SER HB2 H 4.005 0.020 2 321 38 38 SER HB3 H 3.962 0.020 2 322 38 38 SER CA C 61.275 0.400 1 323 38 38 SER CB C 63.131 0.400 1 324 38 38 SER N N 115.923 0.400 1 325 39 39 ALA H H 7.678 0.020 1 326 39 39 ALA HA H 4.198 0.020 1 327 39 39 ALA HB H 1.394 0.020 1 328 39 39 ALA CA C 54.069 0.400 1 329 39 39 ALA CB C 18.484 0.400 1 330 39 39 ALA N N 123.034 0.400 1 331 40 40 GLN H H 7.561 0.020 1 332 40 40 GLN HA H 3.616 0.020 1 333 40 40 GLN HB2 H 1.763 0.020 2 334 40 40 GLN HB3 H 1.763 0.020 2 335 40 40 GLN HG2 H 1.951 0.020 2 336 40 40 GLN HG3 H 1.768 0.020 2 337 40 40 GLN CA C 57.250 0.400 1 338 40 40 GLN CB C 28.133 0.400 1 339 40 40 GLN CG C 33.022 0.400 1 340 40 40 GLN N N 116.559 0.400 1 341 41 41 ALA H H 7.594 0.020 1 342 41 41 ALA HA H 4.055 0.020 1 343 41 41 ALA HB H 1.223 0.020 1 344 41 41 ALA CA C 53.699 0.400 1 345 41 41 ALA CB C 18.355 0.400 1 346 41 41 ALA N N 121.312 0.400 1 347 42 42 PHE H H 7.650 0.020 1 348 42 42 PHE HA H 4.414 0.020 1 349 42 42 PHE HB2 H 3.081 0.020 2 350 42 42 PHE HB3 H 2.904 0.020 2 351 42 42 PHE HD1 H 6.953 0.020 1 352 42 42 PHE HD2 H 6.953 0.020 1 353 42 42 PHE HE1 H 7.093 0.020 1 354 42 42 PHE HE2 H 7.093 0.020 1 355 42 42 PHE CA C 58.537 0.400 1 356 42 42 PHE CB C 39.132 0.400 1 357 42 42 PHE N N 116.172 0.400 1 358 43 43 HIS HA H 4.585 0.020 1 359 43 43 HIS HB2 H 2.946 0.020 2 360 43 43 HIS HB3 H 2.946 0.020 2 361 43 43 HIS CA C 55.962 0.400 1 362 43 43 HIS CB C 30.104 0.400 1 363 44 44 GLN H H 8.233 0.020 1 364 44 44 GLN HA H 4.357 0.020 1 365 44 44 GLN HB2 H 2.174 0.020 2 366 44 44 GLN HB3 H 1.998 0.020 2 367 44 44 GLN HG2 H 2.310 0.020 2 368 44 44 GLN HG3 H 2.310 0.020 2 369 44 44 GLN CA C 56.028 0.400 1 370 44 44 GLN CB C 28.996 0.400 1 371 44 44 GLN CG C 33.902 0.400 1 372 44 44 GLN N N 119.743 0.400 1 373 45 45 GLY H H 8.462 0.020 1 374 45 45 GLY HA2 H 4.014 0.020 2 375 45 45 GLY HA3 H 4.014 0.020 2 376 45 45 GLY CA C 45.606 0.400 1 377 45 45 GLY N N 109.305 0.400 1 378 46 46 GLU HA H 4.230 0.020 1 379 46 46 GLU HB2 H 2.079 0.020 2 380 46 46 GLU HB3 H 1.938 0.020 2 381 46 46 GLU HG2 H 2.268 0.020 2 382 46 46 GLU HG3 H 2.268 0.020 2 383 46 46 GLU CA C 57.251 0.400 1 384 46 46 GLU CB C 30.132 0.400 1 385 46 46 GLU CG C 36.331 0.400 1 386 47 47 SER H H 8.415 0.020 1 387 47 47 SER HA H 4.465 0.020 1 388 47 47 SER HB2 H 4.004 0.020 2 389 47 47 SER HB3 H 4.004 0.020 2 390 47 47 SER CA C 58.905 0.400 1 391 47 47 SER N N 115.784 0.400 1 392 49 49 ALA CA C 55.444 0.400 1 393 49 49 ALA CB C 17.866 0.400 1 394 50 50 ALA H H 8.406 0.020 1 395 50 50 ALA HA H 4.222 0.020 1 396 50 50 ALA HB H 1.510 0.020 1 397 50 50 ALA CA C 55.205 0.400 1 398 50 50 ALA CB C 18.024 0.400 1 399 50 50 ALA N N 121.247 0.400 1 400 51 51 PHE H H 8.353 0.020 1 401 51 51 PHE HA H 4.042 0.020 1 402 51 51 PHE HB2 H 3.150 0.020 2 403 51 51 PHE HB3 H 3.150 0.020 2 404 51 51 PHE HD1 H 7.130 0.020 1 405 51 51 PHE HD2 H 7.130 0.020 1 406 51 51 PHE CA C 62.417 0.400 1 407 51 51 PHE CB C 38.958 0.400 1 408 51 51 PHE N N 121.156 0.400 1 409 52 52 GLN H H 8.635 0.020 1 410 52 52 GLN HA H 4.024 0.020 1 411 52 52 GLN HB2 H 2.226 0.020 2 412 52 52 GLN HB3 H 2.226 0.020 2 413 52 52 GLN HE21 H 7.409 0.020 2 414 52 52 GLN HE22 H 6.903 0.020 2 415 52 52 GLN HG2 H 2.729 0.020 2 416 52 52 GLN HG3 H 2.554 0.020 2 417 52 52 GLN CA C 59.433 0.400 1 418 52 52 GLN CB C 28.239 0.400 1 419 52 52 GLN CG C 34.298 0.400 1 420 52 52 GLN N N 118.217 0.400 1 421 52 52 GLN NE2 N 111.712 0.400 1 422 53 53 ALA H H 8.079 0.020 1 423 53 53 ALA HA H 4.181 0.020 1 424 53 53 ALA HB H 1.506 0.020 1 425 53 53 ALA CA C 55.166 0.400 1 426 53 53 ALA CB C 17.992 0.400 1 427 53 53 ALA N N 122.082 0.400 1 428 54 54 ALA H H 7.751 0.020 1 429 54 54 ALA HA H 4.074 0.020 1 430 54 54 ALA HB H 1.381 0.020 1 431 54 54 ALA CA C 55.038 0.400 1 432 54 54 ALA CB C 18.312 0.400 1 433 54 54 ALA N N 122.070 0.400 1 434 55 55 HIS H H 9.056 0.020 1 435 55 55 HIS HA H 4.540 0.020 1 436 55 55 HIS HB2 H 2.552 0.020 2 437 55 55 HIS HB3 H 3.075 0.020 2 438 55 55 HIS HD2 H 6.936 0.020 1 439 55 55 HIS CA C 59.024 0.400 1 440 55 55 HIS CB C 29.516 0.400 1 441 55 55 HIS N N 119.909 0.400 1 442 56 56 ALA H H 8.139 0.020 1 443 56 56 ALA HA H 3.992 0.020 1 444 56 56 ALA HB H 1.519 0.020 1 445 56 56 ALA CA C 55.438 0.400 1 446 56 56 ALA CB C 17.529 0.400 1 447 56 56 ALA N N 121.390 0.400 1 448 57 57 ARG H H 7.622 0.020 1 449 57 57 ARG HA H 4.089 0.020 1 450 57 57 ARG HB2 H 2.089 0.020 2 451 57 57 ARG HB3 H 1.939 0.020 2 452 57 57 ARG HD2 H 3.230 0.020 2 453 57 57 ARG HD3 H 3.230 0.020 2 454 57 57 ARG HG2 H 1.626 0.020 2 455 57 57 ARG HG3 H 1.936 0.020 2 456 57 57 ARG CA C 59.345 0.400 1 457 57 57 ARG CB C 30.118 0.400 1 458 57 57 ARG CD C 43.695 0.400 1 459 57 57 ARG CG C 27.577 0.400 1 460 57 57 ARG N N 118.463 0.400 1 461 58 58 PHE H H 8.495 0.020 1 462 58 58 PHE HA H 4.017 0.020 1 463 58 58 PHE HB2 H 3.071 0.020 2 464 58 58 PHE HB3 H 3.071 0.020 2 465 58 58 PHE HD1 H 7.240 0.020 1 466 58 58 PHE HD2 H 7.240 0.020 1 467 58 58 PHE HE1 H 7.189 0.020 1 468 58 58 PHE HE2 H 7.189 0.020 1 469 58 58 PHE CA C 62.483 0.400 1 470 58 58 PHE CB C 39.857 0.400 1 471 58 58 PHE N N 123.001 0.400 1 472 59 59 VAL H H 8.774 0.020 1 473 59 59 VAL HA H 3.386 0.020 1 474 59 59 VAL HB H 1.985 0.020 1 475 59 59 VAL HG1 H 0.853 0.020 2 476 59 59 VAL HG2 H 0.883 0.020 2 477 59 59 VAL CA C 66.557 0.400 1 478 59 59 VAL CB C 31.704 0.400 1 479 59 59 VAL CG1 C 22.441 0.400 1 480 59 59 VAL CG2 C 21.090 0.400 1 481 59 59 VAL N N 119.727 0.400 1 482 60 60 ALA H H 7.660 0.020 1 483 60 60 ALA HA H 4.187 0.020 1 484 60 60 ALA HB H 1.470 0.020 1 485 60 60 ALA CA C 54.928 0.400 1 486 60 60 ALA CB C 18.084 0.400 1 487 60 60 ALA N N 122.300 0.400 1 488 61 61 ALA H H 7.991 0.020 1 489 61 61 ALA HA H 4.146 0.020 1 490 61 61 ALA HB H 1.349 0.020 1 491 61 61 ALA CA C 54.785 0.400 1 492 61 61 ALA CB C 17.622 0.400 1 493 61 61 ALA N N 122.582 0.400 1 494 62 62 ALA H H 8.923 0.020 1 495 62 62 ALA HA H 3.591 0.020 1 496 62 62 ALA HB H 1.002 0.020 1 497 62 62 ALA CA C 55.115 0.400 1 498 62 62 ALA CB C 17.763 0.400 1 499 62 62 ALA N N 122.636 0.400 1 500 63 63 ALA H H 7.885 0.020 1 501 63 63 ALA HA H 4.235 0.020 1 502 63 63 ALA HB H 1.528 0.020 1 503 63 63 ALA CA C 55.162 0.400 1 504 63 63 ALA CB C 17.440 0.400 1 505 63 63 ALA N N 121.572 0.400 1 506 64 64 LYS H H 7.420 0.020 1 507 64 64 LYS HA H 4.140 0.020 1 508 64 64 LYS HB2 H 1.957 0.020 2 509 64 64 LYS HB3 H 1.957 0.020 2 510 64 64 LYS HD2 H 1.729 0.020 2 511 64 64 LYS HD3 H 1.493 0.020 2 512 64 64 LYS HE2 H 2.930 0.020 2 513 64 64 LYS HE3 H 2.930 0.020 2 514 64 64 LYS HG2 H 1.494 0.020 2 515 64 64 LYS HG3 H 1.494 0.020 2 516 64 64 LYS CA C 59.263 0.400 1 517 64 64 LYS CB C 31.838 0.400 1 518 64 64 LYS CD C 28.723 0.400 1 519 64 64 LYS CE C 41.805 0.400 1 520 64 64 LYS CG C 24.867 0.400 1 521 64 64 LYS N N 119.837 0.400 1 522 65 65 VAL H H 8.184 0.020 1 523 65 65 VAL HA H 3.528 0.020 1 524 65 65 VAL HB H 2.090 0.020 1 525 65 65 VAL HG1 H 0.997 0.020 2 526 65 65 VAL HG2 H 0.676 0.020 2 527 65 65 VAL CA C 67.570 0.400 1 528 65 65 VAL CB C 31.750 0.400 1 529 65 65 VAL CG1 C 21.070 0.400 1 530 65 65 VAL CG2 C 24.446 0.400 1 531 65 65 VAL N N 120.460 0.400 1 532 66 66 ASN H H 8.473 0.020 1 533 66 66 ASN HA H 4.426 0.020 1 534 66 66 ASN HB2 H 2.919 0.020 2 535 66 66 ASN HB3 H 2.919 0.020 2 536 66 66 ASN HD21 H 7.217 0.020 2 537 66 66 ASN HD22 H 6.945 0.020 2 538 66 66 ASN CA C 58.042 0.400 1 539 66 66 ASN CB C 38.815 0.400 1 540 66 66 ASN N N 118.224 0.400 1 541 66 66 ASN ND2 N 111.204 0.400 1 542 67 67 THR H H 8.413 0.020 1 543 67 67 THR HA H 4.200 0.020 1 544 67 67 THR HB H 4.402 0.020 1 545 67 67 THR HG2 H 1.359 0.020 1 546 67 67 THR CA C 67.230 0.400 1 547 67 67 THR CB C 68.863 0.400 1 548 67 67 THR CG2 C 21.740 0.400 1 549 67 67 THR N N 117.339 0.400 1 550 68 68 LEU H H 8.720 0.020 1 551 68 68 LEU HA H 4.416 0.020 1 552 68 68 LEU HB2 H 2.476 0.020 2 553 68 68 LEU HB3 H 1.609 0.020 2 554 68 68 LEU HD1 H 0.628 0.020 2 555 68 68 LEU HD2 H 0.734 0.020 2 556 68 68 LEU HG H 1.912 0.020 1 557 68 68 LEU CA C 58.761 0.400 1 558 68 68 LEU CB C 41.681 0.400 1 559 68 68 LEU CD1 C 26.876 0.400 1 560 68 68 LEU CD2 C 22.214 0.400 1 561 68 68 LEU CG C 27.486 0.400 1 562 68 68 LEU N N 121.879 0.400 1 563 69 69 LEU H H 8.955 0.020 1 564 69 69 LEU HA H 4.516 0.020 1 565 69 69 LEU HB2 H 2.409 0.020 2 566 69 69 LEU HB3 H 1.568 0.020 2 567 69 69 LEU HD1 H 1.056 0.020 2 568 69 69 LEU HD2 H 0.926 0.020 2 569 69 69 LEU HG H 2.519 0.020 1 570 69 69 LEU CA C 58.959 0.400 1 571 69 69 LEU CB C 41.591 0.400 1 572 69 69 LEU CD1 C 26.184 0.400 1 573 69 69 LEU CD2 C 23.175 0.400 1 574 69 69 LEU CG C 26.106 0.400 1 575 69 69 LEU N N 123.650 0.400 1 576 70 70 ASP H H 8.261 0.020 1 577 70 70 ASP HA H 4.425 0.020 1 578 70 70 ASP HB2 H 3.322 0.020 2 579 70 70 ASP HB3 H 2.771 0.020 2 580 70 70 ASP CA C 58.042 0.400 1 581 70 70 ASP CB C 39.667 0.400 1 582 70 70 ASP N N 122.481 0.400 1 583 71 71 VAL H H 8.745 0.020 1 584 71 71 VAL HA H 3.809 0.020 1 585 71 71 VAL HB H 2.523 0.020 1 586 71 71 VAL HG1 H 1.312 0.020 2 587 71 71 VAL HG2 H 1.245 0.020 2 588 71 71 VAL CA C 66.112 0.400 1 589 71 71 VAL CB C 32.564 0.400 1 590 71 71 VAL CG1 C 22.593 0.400 1 591 71 71 VAL CG2 C 22.062 0.400 1 592 71 71 VAL N N 121.499 0.400 1 593 72 72 ALA H H 8.260 0.020 1 594 72 72 ALA HA H 3.715 0.020 1 595 72 72 ALA HB H 1.144 0.020 1 596 72 72 ALA CA C 55.150 0.400 1 597 72 72 ALA CB C 18.060 0.400 1 598 72 72 ALA N N 122.530 0.400 1 599 73 73 GLN H H 8.313 0.020 1 600 73 73 GLN HA H 3.758 0.020 1 601 73 73 GLN HB2 H 2.277 0.020 2 602 73 73 GLN HB3 H 2.161 0.020 2 603 73 73 GLN HE21 H 7.469 0.020 2 604 73 73 GLN HE22 H 6.809 0.020 2 605 73 73 GLN HG2 H 2.546 0.020 2 606 73 73 GLN HG3 H 2.346 0.020 2 607 73 73 GLN CA C 59.844 0.400 1 608 73 73 GLN CB C 28.902 0.400 1 609 73 73 GLN CG C 35.324 0.400 1 610 73 73 GLN N N 115.831 0.400 1 611 73 73 GLN NE2 N 110.335 0.400 1 612 74 74 ALA H H 7.857 0.020 1 613 74 74 ALA HA H 4.117 0.020 1 614 74 74 ALA HB H 1.434 0.020 1 615 74 74 ALA CA C 54.545 0.400 1 616 74 74 ALA CB C 18.023 0.400 1 617 74 74 ALA N N 120.758 0.400 1 618 75 75 ASN H H 7.450 0.020 1 619 75 75 ASN HA H 4.153 0.020 1 620 75 75 ASN HB2 H 1.014 0.020 2 621 75 75 ASN HB3 H 1.203 0.020 2 622 75 75 ASN HD21 H 6.579 0.020 2 623 75 75 ASN HD22 H 6.389 0.020 2 624 75 75 ASN CA C 55.124 0.400 1 625 75 75 ASN CB C 38.868 0.400 1 626 75 75 ASN N N 115.596 0.400 1 627 75 75 ASN ND2 N 111.414 0.400 1 628 76 76 LEU H H 7.411 0.020 1 629 76 76 LEU HA H 4.319 0.020 1 630 76 76 LEU HB2 H 1.516 0.020 2 631 76 76 LEU HB3 H 1.265 0.020 2 632 76 76 LEU HD1 H 0.198 0.020 2 633 76 76 LEU HD2 H 0.788 0.020 2 634 76 76 LEU HG H 1.414 0.020 1 635 76 76 LEU CA C 55.143 0.400 1 636 76 76 LEU CB C 43.336 0.400 1 637 76 76 LEU CD1 C 25.097 0.400 1 638 76 76 LEU CD2 C 24.258 0.400 1 639 76 76 LEU CG C 26.464 0.400 1 640 76 76 LEU N N 118.188 0.400 1 641 77 77 GLY H H 7.770 0.020 1 642 77 77 GLY HA2 H 3.917 0.020 2 643 77 77 GLY HA3 H 3.917 0.020 2 644 77 77 GLY CA C 45.958 0.400 1 645 77 77 GLY N N 107.689 0.400 1 646 78 78 GLU H H 8.521 0.020 1 647 78 78 GLU HA H 4.272 0.020 1 648 78 78 GLU CA C 57.263 0.400 1 649 78 78 GLU CB C 30.030 0.400 1 650 78 78 GLU N N 122.180 0.400 1 651 79 79 ALA H H 8.168 0.020 1 652 79 79 ALA HA H 4.297 0.020 1 653 79 79 ALA HB H 1.420 0.020 1 654 79 79 ALA CA C 53.100 0.400 1 655 79 79 ALA CB C 18.928 0.400 1 656 79 79 ALA N N 123.257 0.400 1 657 80 80 ALA H H 7.979 0.020 1 658 80 80 ALA HA H 4.313 0.020 1 659 80 80 ALA HB H 1.427 0.020 1 660 80 80 ALA CA C 52.808 0.400 1 661 80 80 ALA CB C 19.498 0.400 1 662 80 80 ALA N N 120.740 0.400 1 663 81 81 GLY H H 8.007 0.020 1 664 81 81 GLY HA2 H 4.088 0.020 2 665 81 81 GLY HA3 H 3.965 0.020 2 666 81 81 GLY CA C 45.232 0.400 1 667 81 81 GLY N N 106.180 0.400 1 668 82 82 THR H H 7.954 0.020 1 669 82 82 THR HA H 4.336 0.020 1 670 82 82 THR HB H 4.072 0.020 1 671 82 82 THR HG2 H 1.141 0.020 1 672 82 82 THR CA C 61.949 0.400 1 673 82 82 THR CB C 70.159 0.400 1 674 82 82 THR N N 113.350 0.400 1 675 83 83 TYR H H 8.247 0.020 1 676 83 83 TYR HA H 4.333 0.020 1 677 83 83 TYR HB2 H 2.964 0.020 2 678 83 83 TYR HB3 H 2.964 0.020 2 679 83 83 TYR HD1 H 7.075 0.020 1 680 83 83 TYR HD2 H 7.075 0.020 1 681 83 83 TYR HE1 H 6.776 0.020 1 682 83 83 TYR HE2 H 6.776 0.020 1 683 83 83 TYR CA C 57.953 0.400 1 684 83 83 TYR CB C 39.099 0.400 1 685 83 83 TYR N N 123.390 0.400 1 686 84 84 VAL H H 7.915 0.020 1 687 84 84 VAL HA H 3.990 0.020 1 688 84 84 VAL HB H 1.931 0.020 1 689 84 84 VAL HG1 H 0.856 0.020 2 690 84 84 VAL HG2 H 0.856 0.020 2 691 84 84 VAL CA C 61.696 0.400 1 692 84 84 VAL CB C 33.128 0.400 1 693 84 84 VAL CG1 C 20.827 0.400 1 694 84 84 VAL N N 124.271 0.400 1 695 85 85 ALA H H 8.216 0.020 1 696 85 85 ALA HA H 4.194 0.020 1 697 85 85 ALA HB H 1.397 0.020 1 698 85 85 ALA CA C 52.454 0.400 1 699 85 85 ALA CB C 19.240 0.400 1 700 85 85 ALA N N 128.393 0.400 1 701 86 86 ALA H H 8.235 0.020 1 702 86 86 ALA HA H 4.190 0.020 1 703 86 86 ALA HB H 1.386 0.020 1 704 86 86 ALA CA C 52.954 0.400 1 705 86 86 ALA CB C 19.225 0.400 1 706 86 86 ALA N N 123.415 0.400 1 707 87 87 ASP H H 8.159 0.020 1 708 87 87 ASP HA H 4.549 0.020 1 709 87 87 ASP HB2 H 2.667 0.020 2 710 87 87 ASP HB3 H 2.667 0.020 2 711 87 87 ASP CA C 54.362 0.400 1 712 87 87 ASP CB C 41.090 0.400 1 713 87 87 ASP N N 118.608 0.400 1 714 88 88 ALA H H 8.067 0.020 1 715 88 88 ALA HA H 4.251 0.020 1 716 88 88 ALA HB H 1.403 0.020 1 717 88 88 ALA CA C 53.181 0.400 1 718 88 88 ALA CB C 19.320 0.400 1 719 88 88 ALA N N 124.465 0.400 1 720 89 89 ALA H H 7.973 0.020 1 721 89 89 ALA HA H 4.240 0.020 1 722 89 89 ALA HB H 1.334 0.020 1 723 89 89 ALA CA C 52.788 0.400 1 724 89 89 ALA CB C 19.061 0.400 1 725 89 89 ALA N N 122.365 0.400 1 726 90 90 ALA H H 8.067 0.020 1 727 90 90 ALA HA H 4.239 0.020 1 728 90 90 ALA HB H 1.418 0.020 1 729 90 90 ALA CA C 52.817 0.400 1 730 90 90 ALA CB C 19.267 0.400 1 731 90 90 ALA N N 122.385 0.400 1 732 91 91 ALA H H 8.137 0.020 1 733 91 91 ALA HA H 4.248 0.020 1 734 91 91 ALA HB H 1.403 0.020 1 735 91 91 ALA CA C 52.918 0.400 1 736 91 91 ALA CB C 19.281 0.400 1 737 91 91 ALA N N 122.107 0.400 1 738 92 92 SER H H 8.153 0.020 1 739 92 92 SER HA H 4.496 0.020 1 740 92 92 SER HB2 H 3.893 0.020 2 741 92 92 SER HB3 H 3.893 0.020 2 742 92 92 SER CA C 58.628 0.400 1 743 92 92 SER CB C 63.965 0.400 1 744 92 92 SER N N 114.389 0.400 1 745 93 93 THR H H 7.984 0.020 1 746 93 93 THR HA H 4.320 0.020 1 747 93 93 THR HB H 4.161 0.020 1 748 93 93 THR HG2 H 1.131 0.020 1 749 93 93 THR CA C 62.146 0.400 1 750 93 93 THR CB C 69.796 0.400 1 751 93 93 THR CG2 C 21.485 0.400 1 752 93 93 THR N N 115.153 0.400 1 753 94 94 TYR H H 8.170 0.020 1 754 94 94 TYR HB2 H 3.020 0.020 2 755 94 94 TYR HB3 H 3.020 0.020 2 756 94 94 TYR HD1 H 7.078 0.020 1 757 94 94 TYR HD2 H 7.078 0.020 1 758 94 94 TYR HE1 H 6.782 0.020 1 759 94 94 TYR HE2 H 6.782 0.020 1 760 94 94 TYR CA C 58.206 0.400 1 761 94 94 TYR CB C 38.740 0.400 1 762 94 94 TYR N N 122.801 0.400 1 763 95 95 THR H H 8.029 0.020 1 764 95 95 THR HA H 4.286 0.020 1 765 95 95 THR HB H 4.138 0.020 1 766 95 95 THR HG2 H 1.124 0.020 1 767 95 95 THR CA C 61.665 0.400 1 768 95 95 THR CB C 69.838 0.400 1 769 95 95 THR CG2 C 21.432 0.400 1 770 95 95 THR N N 115.984 0.400 1 771 96 96 GLY H H 7.448 0.020 1 772 96 96 GLY HA2 H 3.856 0.020 2 773 96 96 GLY HA3 H 3.746 0.020 2 774 96 96 GLY CA C 45.326 0.400 1 775 96 96 GLY N N 110.131 0.400 1 776 97 97 PHE H H 7.574 0.020 1 777 97 97 PHE HA H 4.479 0.020 1 778 97 97 PHE HB2 H 3.167 0.020 2 779 97 97 PHE HB3 H 2.951 0.020 2 780 97 97 PHE CA C 59.002 0.400 1 781 97 97 PHE CB C 40.358 0.400 1 782 97 97 PHE N N 124.406 0.400 1 stop_ save_ save_assigned_chem_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D HNCA' '3D HNCACB' '3D CBCA (CO) NH' 'TROSY HNCOCA' '3D 1H-15N TOCSY' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_7 $sample_5 $sample_2 $sample_4 $sample_6 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Rv0288 _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 1 602 2 MET HA H 4.519 0.020 1 2 602 2 MET HB2 H 2.087 0.020 2 3 602 2 MET HB3 H 2.008 0.020 2 4 602 2 MET HE H 2.038 0.020 1 5 602 2 MET HG2 H 2.614 0.020 2 6 602 2 MET HG3 H 2.521 0.020 2 7 602 2 MET CA C 55.888 0.400 1 8 602 2 MET CB C 32.917 0.400 1 9 602 2 MET CE C 17.043 0.400 1 10 602 2 MET CG C 32.200 0.400 1 11 603 3 SER H H 8.365 0.020 1 12 603 3 SER HA H 4.387 0.020 1 13 603 3 SER HB2 H 3.834 0.020 2 14 603 3 SER HB3 H 3.834 0.020 2 15 603 3 SER CA C 58.781 0.400 1 16 603 3 SER CB C 63.743 0.400 1 17 603 3 SER N N 116.880 0.400 1 18 604 4 GLN H H 8.292 0.020 1 19 604 4 GLN HA H 4.305 0.020 1 20 604 4 GLN HB2 H 2.077 0.020 2 21 604 4 GLN HB3 H 1.963 0.020 2 22 604 4 GLN HG2 H 2.312 0.020 2 23 604 4 GLN HG3 H 2.312 0.020 2 24 604 4 GLN CA C 56.239 0.400 1 25 604 4 GLN CB C 29.478 0.400 1 26 604 4 GLN CG C 33.916 0.400 1 27 604 4 GLN N N 121.871 0.400 1 28 605 5 ILE H H 7.999 0.020 1 29 605 5 ILE HA H 4.042 0.020 1 30 605 5 ILE HB H 1.762 0.020 1 31 605 5 ILE HD1 H 0.791 0.020 1 32 605 5 ILE HG12 H 1.407 0.020 2 33 605 5 ILE HG13 H 1.105 0.020 2 34 605 5 ILE HG2 H 0.728 0.020 1 35 605 5 ILE CA C 61.560 0.400 1 36 605 5 ILE CB C 38.555 0.400 1 37 605 5 ILE CD1 C 12.987 0.400 1 38 605 5 ILE CG1 C 27.609 0.400 1 39 605 5 ILE CG2 C 17.546 0.400 1 40 605 5 ILE N N 121.184 0.400 1 41 606 6 MET H H 8.146 0.020 1 42 606 6 MET HA H 4.399 0.020 1 43 606 6 MET HB2 H 1.883 0.020 2 44 606 6 MET HB3 H 1.883 0.020 2 45 606 6 MET HE H 1.978 0.020 1 46 606 6 MET HG2 H 2.430 0.020 2 47 606 6 MET HG3 H 2.359 0.020 2 48 606 6 MET CA C 55.421 0.400 1 49 606 6 MET CB C 32.943 0.400 1 50 606 6 MET CE C 17.051 0.400 1 51 606 6 MET CG C 32.027 0.400 1 52 606 6 MET N N 122.980 0.400 1 53 607 7 TYR H H 7.984 0.020 1 54 607 7 TYR HA H 4.448 0.020 1 55 607 7 TYR HB2 H 2.890 0.020 2 56 607 7 TYR HB3 H 2.757 0.020 2 57 607 7 TYR HD1 H 7.041 0.020 1 58 607 7 TYR HD2 H 7.041 0.020 1 59 607 7 TYR HE1 H 6.751 0.020 1 60 607 7 TYR HE2 H 6.751 0.020 1 61 607 7 TYR CA C 58.001 0.400 1 62 607 7 TYR CB C 38.831 0.400 1 63 607 7 TYR N N 120.616 0.400 1 64 608 8 ASN H H 8.109 0.020 1 65 608 8 ASN HA H 4.660 0.020 1 66 608 8 ASN HB2 H 2.728 0.020 2 67 608 8 ASN HB3 H 2.565 0.020 2 68 608 8 ASN HD21 H 7.471 0.020 2 69 608 8 ASN HD22 H 6.812 0.020 2 70 608 8 ASN CA C 52.698 0.400 1 71 608 8 ASN CB C 38.812 0.400 1 72 608 8 ASN N N 119.653 0.400 1 73 608 8 ASN ND2 N 112.029 0.400 1 74 609 9 TYR H H 7.958 0.020 1 75 609 9 TYR HA H 4.213 0.020 1 76 609 9 TYR HB2 H 3.353 0.020 2 77 609 9 TYR HB3 H 3.272 0.020 2 78 609 9 TYR HD1 H 7.111 0.020 1 79 609 9 TYR HD2 H 7.111 0.020 1 80 609 9 TYR CB C 37.849 0.400 1 81 609 9 TYR N N 121.504 0.400 1 82 610 10 PRO HA H 4.288 0.020 1 83 610 10 PRO HB2 H 2.228 0.020 2 84 610 10 PRO HB3 H 1.862 0.020 2 85 610 10 PRO HD2 H 3.713 0.020 2 86 610 10 PRO HD3 H 3.528 0.020 2 87 610 10 PRO HG2 H 1.974 0.020 2 88 610 10 PRO HG3 H 1.872 0.020 2 89 610 10 PRO CA C 64.298 0.400 1 90 610 10 PRO CB C 31.690 0.400 1 91 610 10 PRO CD C 50.572 0.400 1 92 610 10 PRO CG C 27.648 0.400 1 93 611 11 ALA H H 7.978 0.020 1 94 611 11 ALA HA H 4.193 0.020 1 95 611 11 ALA HB H 1.320 0.020 1 96 611 11 ALA CA C 53.077 0.400 1 97 611 11 ALA CB C 18.853 0.400 1 98 611 11 ALA N N 122.040 0.400 1 99 612 12 MET H H 8.130 0.020 1 100 612 12 MET HA H 4.341 0.020 1 101 612 12 MET HB2 H 1.449 0.020 2 102 612 12 MET HB3 H 1.247 0.020 2 103 612 12 MET HG2 H 2.058 0.020 2 104 612 12 MET HG3 H 2.058 0.020 2 105 612 12 MET CA C 56.055 0.400 1 106 612 12 MET CB C 32.807 0.400 1 107 612 12 MET N N 118.216 0.400 1 108 613 13 LEU H H 8.033 0.020 1 109 613 13 LEU HA H 4.255 0.020 1 110 613 13 LEU HB2 H 1.609 0.020 2 111 613 13 LEU HB3 H 1.509 0.020 2 112 613 13 LEU HD1 H 0.828 0.020 2 113 613 13 LEU HD2 H 0.801 0.020 2 114 613 13 LEU HG H 1.563 0.020 1 115 613 13 LEU CA C 55.647 0.400 1 116 613 13 LEU CB C 42.285 0.400 1 117 613 13 LEU CD1 C 25.059 0.400 1 118 613 13 LEU CD2 C 23.452 0.400 1 119 613 13 LEU CG C 27.072 0.400 1 120 613 13 LEU N N 121.750 0.400 1 121 614 14 GLY H H 8.286 0.020 1 122 614 14 GLY HA2 H 3.902 0.020 2 123 614 14 GLY HA3 H 3.902 0.020 2 124 614 14 GLY CA C 45.534 0.400 1 125 614 14 GLY N N 108.891 0.400 1 126 615 15 HIS H H 8.086 0.020 1 127 615 15 HIS HA H 4.605 0.020 1 128 615 15 HIS HB2 H 3.151 0.020 2 129 615 15 HIS HB3 H 3.049 0.020 2 130 615 15 HIS CA C 56.361 0.400 1 131 615 15 HIS CB C 30.581 0.400 1 132 615 15 HIS N N 118.839 0.400 1 133 616 16 ALA H H 8.321 0.020 1 134 616 16 ALA HA H 4.289 0.020 1 135 616 16 ALA HB H 1.404 0.020 1 136 616 16 ALA CA C 53.335 0.400 1 137 616 16 ALA CB C 18.916 0.400 1 138 616 16 ALA N N 124.222 0.400 1 139 617 17 GLY H H 8.415 0.020 1 140 617 17 GLY HA2 H 3.947 0.020 2 141 617 17 GLY HA3 H 3.947 0.020 2 142 617 17 GLY CA C 45.679 0.400 1 143 617 17 GLY N N 107.673 0.400 1 144 618 18 ASP H H 8.082 0.020 1 145 618 18 ASP HA H 4.279 0.020 1 146 618 18 ASP HB2 H 2.757 0.020 2 147 618 18 ASP HB3 H 2.757 0.020 2 148 618 18 ASP CA C 54.518 0.400 1 149 618 18 ASP CB C 41.070 0.400 1 150 618 18 ASP N N 120.097 0.400 1 151 619 19 MET H H 8.533 0.020 1 152 619 19 MET HA H 4.491 0.020 1 153 619 19 MET HB2 H 2.163 0.020 2 154 619 19 MET HB3 H 2.163 0.020 2 155 619 19 MET HG2 H 2.638 0.020 2 156 619 19 MET HG3 H 2.511 0.020 2 157 619 19 MET CA C 58.395 0.400 1 158 619 19 MET CB C 33.035 0.400 1 159 619 19 MET N N 120.430 0.400 1 160 620 20 ALA H H 8.319 0.020 1 161 620 20 ALA HA H 4.273 0.020 1 162 620 20 ALA HB H 1.502 0.020 1 163 620 20 ALA CA C 54.407 0.400 1 164 620 20 ALA CB C 18.553 0.400 1 165 620 20 ALA N N 122.474 0.400 1 166 621 21 GLY H H 8.195 0.020 1 167 621 21 GLY HA2 H 3.893 0.020 2 168 621 21 GLY HA3 H 3.893 0.020 2 169 621 21 GLY CA C 46.370 0.400 1 170 621 21 GLY N N 107.147 0.400 1 171 622 22 TYR H H 7.961 0.020 1 172 622 22 TYR CA C 62.749 0.400 1 173 622 22 TYR CB C 38.375 0.400 1 174 622 22 TYR N N 119.736 0.400 1 175 623 23 ALA H H 8.661 0.020 1 176 623 23 ALA HA H 3.843 0.020 1 177 623 23 ALA HB H 1.554 0.020 1 178 623 23 ALA CA C 56.418 0.400 1 179 623 23 ALA CB C 17.913 0.400 1 180 623 23 ALA N N 121.765 0.400 1 181 624 24 GLY H H 8.037 0.020 1 182 624 24 GLY HA2 H 3.969 0.020 2 183 624 24 GLY HA3 H 3.969 0.020 2 184 624 24 GLY CA C 47.114 0.400 1 185 624 24 GLY N N 104.181 0.400 1 186 625 25 THR H H 7.986 0.020 1 187 625 25 THR HA H 4.034 0.020 1 188 625 25 THR HB H 4.142 0.020 1 189 625 25 THR HG2 H 1.280 0.020 1 190 625 25 THR CA C 66.773 0.400 1 191 625 25 THR CB C 68.496 0.400 1 192 625 25 THR CG2 C 22.310 0.400 1 193 625 25 THR N N 120.829 0.400 1 194 626 26 LEU H H 8.627 0.020 1 195 626 26 LEU HA H 3.868 0.020 1 196 626 26 LEU HB2 H 2.014 0.020 2 197 626 26 LEU HB3 H 2.014 0.020 2 198 626 26 LEU HD1 H 0.754 0.020 2 199 626 26 LEU HD2 H 0.416 0.020 2 200 626 26 LEU HG H 1.750 0.020 1 201 626 26 LEU CA C 58.624 0.400 1 202 626 26 LEU CB C 42.262 0.400 1 203 626 26 LEU CD1 C 24.635 0.400 1 204 626 26 LEU CD2 C 24.554 0.400 1 205 626 26 LEU CG C 26.761 0.400 1 206 626 26 LEU N N 120.553 0.400 1 207 627 27 GLN H H 7.985 0.020 1 208 627 27 GLN HA H 3.829 0.020 1 209 627 27 GLN HB2 H 2.261 0.020 2 210 627 27 GLN HB3 H 2.261 0.020 2 211 627 27 GLN HG2 H 2.422 0.020 2 212 627 27 GLN HG3 H 2.381 0.020 2 213 627 27 GLN CA C 59.613 0.400 1 214 627 27 GLN CB C 29.147 0.400 1 215 627 27 GLN CG C 33.775 0.400 1 216 627 27 GLN N N 116.939 0.400 1 217 628 28 SER H H 8.438 0.020 1 218 628 28 SER HA H 4.313 0.020 1 219 628 28 SER HB2 H 4.053 0.020 2 220 628 28 SER HB3 H 4.053 0.020 2 221 628 28 SER CA C 61.926 0.400 1 222 628 28 SER CB C 62.764 0.400 1 223 628 28 SER N N 116.004 0.400 1 224 629 29 LEU H H 8.771 0.020 1 225 629 29 LEU HA H 4.314 0.020 1 226 629 29 LEU HB2 H 1.922 0.020 2 227 629 29 LEU HB3 H 1.682 0.020 2 228 629 29 LEU HD1 H 0.946 0.020 2 229 629 29 LEU HD2 H 0.946 0.020 2 230 629 29 LEU HG H 1.843 0.020 1 231 629 29 LEU CA C 57.939 0.400 1 232 629 29 LEU CB C 42.622 0.400 1 233 629 29 LEU CD1 C 24.643 0.400 1 234 629 29 LEU CG C 27.600 0.400 1 235 629 29 LEU N N 123.782 0.400 1 236 630 30 GLY H H 8.676 0.020 1 237 630 30 GLY HA2 H 4.221 0.020 2 238 630 30 GLY HA3 H 4.221 0.020 2 239 630 30 GLY CA C 48.094 0.400 1 240 630 30 GLY N N 106.701 0.400 1 241 631 31 ALA H H 7.927 0.020 1 242 631 31 ALA HA H 4.550 0.020 1 243 631 31 ALA HB H 1.693 0.020 1 244 631 31 ALA CA C 55.013 0.400 1 245 631 31 ALA CB C 17.977 0.400 1 246 631 31 ALA N N 125.586 0.400 1 247 632 32 GLU H H 8.329 0.020 1 248 632 32 GLU HA H 4.125 0.020 1 249 632 32 GLU HB2 H 2.390 0.020 2 250 632 32 GLU HB3 H 2.073 0.020 2 251 632 32 GLU HG2 H 2.665 0.020 2 252 632 32 GLU HG3 H 2.287 0.020 2 253 632 32 GLU CA C 59.911 0.400 1 254 632 32 GLU CB C 30.149 0.400 1 255 632 32 GLU CG C 36.871 0.400 1 256 632 32 GLU N N 119.509 0.400 1 257 633 33 ILE H H 8.611 0.020 1 258 633 33 ILE HA H 3.460 0.020 1 259 633 33 ILE HB H 2.155 0.020 1 260 633 33 ILE HD1 H 0.857 0.020 1 261 633 33 ILE HG12 H 1.852 0.020 2 262 633 33 ILE HG13 H 0.655 0.020 2 263 633 33 ILE HG2 H 0.342 0.020 1 264 633 33 ILE CA C 66.149 0.400 1 265 633 33 ILE CB C 37.549 0.400 1 266 633 33 ILE CD1 C 13.707 0.400 1 267 633 33 ILE CG1 C 32.123 0.400 1 268 633 33 ILE CG2 C 17.226 0.400 1 269 633 33 ILE N N 120.563 0.400 1 270 634 34 ALA H H 7.822 0.020 1 271 634 34 ALA HA H 4.173 0.020 1 272 634 34 ALA HB H 1.956 0.020 1 273 634 34 ALA CA C 55.930 0.400 1 274 634 34 ALA CB C 18.486 0.400 1 275 634 34 ALA N N 122.169 0.400 1 276 635 35 VAL H H 8.069 0.020 1 277 635 35 VAL HA H 3.826 0.020 1 278 635 35 VAL HB H 2.308 0.020 1 279 635 35 VAL HG1 H 1.180 0.020 2 280 635 35 VAL HG2 H 1.016 0.020 2 281 635 35 VAL CA C 66.382 0.400 1 282 635 35 VAL CB C 31.895 0.400 1 283 635 35 VAL CG1 C 22.951 0.400 1 284 635 35 VAL CG2 C 21.348 0.400 1 285 635 35 VAL N N 119.151 0.400 1 286 636 36 GLU H H 8.130 0.020 1 287 636 36 GLU HA H 4.231 0.020 1 288 636 36 GLU HB2 H 2.212 0.020 2 289 636 36 GLU HB3 H 2.212 0.020 2 290 636 36 GLU HG2 H 2.424 0.020 2 291 636 36 GLU HG3 H 2.225 0.020 2 292 636 36 GLU CA C 58.753 0.400 1 293 636 36 GLU CB C 29.372 0.400 1 294 636 36 GLU CG C 35.928 0.400 1 295 636 36 GLU N N 120.778 0.400 1 296 637 37 GLN H H 8.604 0.020 1 297 637 37 GLN HA H 3.517 0.020 1 298 637 37 GLN HB2 H 1.687 0.020 2 299 637 37 GLN HB3 H 1.486 0.020 2 300 637 37 GLN HE21 H 7.703 0.020 2 301 637 37 GLN HE22 H 7.034 0.020 2 302 637 37 GLN HG2 H 2.218 0.020 2 303 637 37 GLN HG3 H 2.218 0.020 2 304 637 37 GLN CA C 60.322 0.400 1 305 637 37 GLN CB C 25.822 0.400 1 306 637 37 GLN N N 118.460 0.400 1 307 637 37 GLN NE2 N 110.609 0.400 1 308 638 38 ALA H H 7.826 0.020 1 309 638 38 ALA HA H 4.128 0.020 1 310 638 38 ALA HB H 1.548 0.020 1 311 638 38 ALA CA C 54.523 0.400 1 312 638 38 ALA CB C 17.621 0.400 1 313 638 38 ALA N N 119.995 0.400 1 314 639 39 ALA H H 7.708 0.020 1 315 639 39 ALA HA H 4.299 0.020 1 316 639 39 ALA HB H 1.583 0.020 1 317 639 39 ALA CA C 53.816 0.400 1 318 639 39 ALA CB C 18.290 0.400 1 319 639 39 ALA N N 120.635 0.400 1 320 640 40 LEU H H 7.497 0.020 1 321 640 40 LEU HA H 4.504 0.020 1 322 640 40 LEU HD1 H 0.777 0.020 2 323 640 40 LEU HD2 H 0.716 0.020 2 324 640 40 LEU HG H 1.746 0.020 1 325 640 40 LEU CA C 54.317 0.400 1 326 640 40 LEU CB C 42.104 0.400 1 327 640 40 LEU CD1 C 22.874 0.400 1 328 640 40 LEU CD2 C 26.345 0.400 1 329 640 40 LEU CG C 26.350 0.400 1 330 640 40 LEU N N 118.946 0.400 1 331 641 41 GLN H H 7.218 0.020 1 332 641 41 GLN HA H 3.381 0.020 1 333 641 41 GLN HB2 H 1.526 0.020 2 334 641 41 GLN HB3 H 1.433 0.020 2 335 641 41 GLN HE21 H 7.174 0.020 2 336 641 41 GLN HE22 H 6.619 0.020 2 337 641 41 GLN HG2 H 1.826 0.020 2 338 641 41 GLN HG3 H 1.413 0.020 2 339 641 41 GLN CA C 60.100 0.400 1 340 641 41 GLN CB C 27.890 0.400 1 341 641 41 GLN CG C 32.900 0.400 1 342 641 41 GLN N N 119.947 0.400 1 343 641 41 GLN NE2 N 109.940 0.400 1 344 642 42 SER H H 8.560 0.020 1 345 642 42 SER HA H 4.170 0.020 1 346 642 42 SER HB2 H 3.898 0.020 2 347 642 42 SER HB3 H 3.862 0.020 2 348 642 42 SER CA C 60.583 0.400 1 349 642 42 SER CB C 62.734 0.400 1 350 642 42 SER N N 112.949 0.400 1 351 643 43 ALA H H 7.753 0.020 1 352 643 43 ALA HA H 4.442 0.020 1 353 643 43 ALA HB H 1.422 0.020 1 354 643 43 ALA CA C 51.696 0.400 1 355 643 43 ALA CB C 19.762 0.400 1 356 643 43 ALA N N 123.409 0.400 1 357 644 44 TRP H H 7.418 0.020 1 358 644 44 TRP HA H 4.154 0.020 1 359 644 44 TRP HB2 H 3.457 0.020 2 360 644 44 TRP HB3 H 3.085 0.020 2 361 644 44 TRP HD1 H 7.225 0.020 1 362 644 44 TRP HE1 H 10.350 0.020 1 363 644 44 TRP HE3 H 7.326 0.020 1 364 644 44 TRP HH2 H 5.872 0.020 1 365 644 44 TRP HZ2 H 6.956 0.020 1 366 644 44 TRP HZ3 H 6.145 0.020 1 367 644 44 TRP CA C 58.078 0.400 1 368 644 44 TRP CB C 28.435 0.400 1 369 644 44 TRP N N 120.747 0.400 1 370 644 44 TRP NE1 N 130.569 0.400 1 371 645 45 GLN H H 8.582 0.020 1 372 645 45 GLN HA H 4.310 0.020 1 373 645 45 GLN HB2 H 2.141 0.020 2 374 645 45 GLN HB3 H 1.939 0.020 2 375 645 45 GLN HE21 H 7.407 0.020 2 376 645 45 GLN HE22 H 6.740 0.020 2 377 645 45 GLN HG2 H 2.393 0.020 2 378 645 45 GLN HG3 H 2.393 0.020 2 379 645 45 GLN CA C 57.104 0.400 1 380 645 45 GLN CB C 29.426 0.400 1 381 645 45 GLN N N 128.465 0.400 1 382 645 45 GLN NE2 N 112.271 0.400 1 383 646 46 GLY H H 8.138 0.020 1 384 646 46 GLY HA2 H 4.042 0.020 2 385 646 46 GLY HA3 H 4.180 0.020 2 386 646 46 GLY CA C 46.296 0.400 1 387 646 46 GLY N N 108.193 0.400 1 388 647 47 ASP H H 8.393 0.020 1 389 647 47 ASP HA H 4.692 0.020 1 390 647 47 ASP HB2 H 2.714 0.020 2 391 647 47 ASP HB3 H 2.714 0.020 2 392 647 47 ASP CA C 55.089 0.400 1 393 647 47 ASP CB C 40.511 0.400 1 394 647 47 ASP N N 119.354 0.400 1 395 648 48 THR H H 8.072 0.020 1 396 648 48 THR HA H 4.430 0.020 1 397 648 48 THR HB H 4.415 0.020 1 398 648 48 THR HG2 H 1.131 0.020 1 399 648 48 THR CA C 61.850 0.400 1 400 648 48 THR CB C 69.629 0.400 1 401 648 48 THR CG2 C 21.468 0.400 1 402 648 48 THR N N 110.668 0.400 1 403 649 49 GLY H H 8.282 0.020 1 404 649 49 GLY HA2 H 3.803 0.020 2 405 649 49 GLY HA3 H 4.294 0.020 2 406 649 49 GLY CA C 45.787 0.400 1 407 649 49 GLY N N 109.895 0.400 1 408 650 50 ILE H H 7.779 0.020 1 409 650 50 ILE HA H 4.582 0.020 1 410 650 50 ILE HB H 2.037 0.020 1 411 650 50 ILE HD1 H 0.980 0.020 1 412 650 50 ILE HG12 H 1.705 0.020 2 413 650 50 ILE HG13 H 1.426 0.020 2 414 650 50 ILE HG2 H 1.204 0.020 1 415 650 50 ILE CA C 60.228 0.400 1 416 650 50 ILE CB C 39.468 0.400 1 417 650 50 ILE CD1 C 13.336 0.400 1 418 650 50 ILE CG1 C 28.006 0.400 1 419 650 50 ILE CG2 C 17.381 0.400 1 420 650 50 ILE N N 120.456 0.400 1 421 651 51 THR H H 8.123 0.020 1 422 651 51 THR HA H 4.586 0.020 1 423 651 51 THR HB H 4.740 0.020 1 424 651 51 THR HG2 H 1.408 0.020 1 425 651 51 THR CA C 61.280 0.400 1 426 651 51 THR CB C 71.283 0.400 1 427 651 51 THR CG2 C 21.985 0.400 1 428 651 51 THR N N 117.968 0.400 1 429 652 52 TYR H H 8.600 0.020 1 430 652 52 TYR HA H 4.620 0.020 1 431 652 52 TYR HB2 H 2.453 0.020 2 432 652 52 TYR HB3 H 2.453 0.020 2 433 652 52 TYR HD1 H 6.634 0.020 1 434 652 52 TYR HD2 H 6.634 0.020 1 435 652 52 TYR CA C 60.958 0.400 1 436 652 52 TYR CB C 37.145 0.400 1 437 652 52 TYR N N 121.953 0.400 1 438 653 53 GLN H H 8.234 0.020 1 439 653 53 GLN HA H 3.657 0.020 1 440 653 53 GLN HB2 H 1.916 0.020 2 441 653 53 GLN HB3 H 1.916 0.020 2 442 653 53 GLN HG2 H 2.444 0.020 2 443 653 53 GLN HG3 H 2.260 0.020 2 444 653 53 GLN CA C 58.981 0.400 1 445 653 53 GLN CB C 27.898 0.400 1 446 653 53 GLN CG C 34.078 0.400 1 447 653 53 GLN N N 118.102 0.400 1 448 654 54 ALA H H 7.890 0.020 1 449 654 54 ALA HA H 4.174 0.020 1 450 654 54 ALA HB H 1.535 0.020 1 451 654 54 ALA CA C 54.955 0.400 1 452 654 54 ALA CB C 18.445 0.400 1 453 654 54 ALA N N 124.591 0.400 1 454 655 55 TRP H H 8.368 0.020 1 455 655 55 TRP HA H 3.728 0.020 1 456 655 55 TRP HB2 H 3.025 0.020 2 457 655 55 TRP HB3 H 2.891 0.020 2 458 655 55 TRP HD1 H 7.126 0.020 1 459 655 55 TRP HE1 H 10.511 0.020 1 460 655 55 TRP HE3 H 6.839 0.020 1 461 655 55 TRP HH2 H 5.509 0.020 1 462 655 55 TRP HZ2 H 6.633 0.020 1 463 655 55 TRP HZ3 H 6.371 0.020 1 464 655 55 TRP CA C 63.270 0.400 1 465 655 55 TRP CB C 29.657 0.400 1 466 655 55 TRP N N 118.943 0.400 1 467 655 55 TRP NE1 N 127.922 0.400 1 468 656 56 GLN H H 7.655 0.020 1 469 656 56 GLN HA H 3.807 0.020 1 470 656 56 GLN HB2 H 2.184 0.020 2 471 656 56 GLN HB3 H 2.086 0.020 2 472 656 56 GLN HG2 H 2.432 0.020 2 473 656 56 GLN HG3 H 2.432 0.020 2 474 656 56 GLN CA C 59.882 0.400 1 475 656 56 GLN CB C 28.077 0.400 1 476 656 56 GLN CG C 33.703 0.400 1 477 656 56 GLN N N 116.197 0.400 1 478 657 57 ALA H H 7.507 0.020 1 479 657 57 ALA HA H 4.187 0.020 1 480 657 57 ALA HB H 1.510 0.020 1 481 657 57 ALA CA C 55.142 0.400 1 482 657 57 ALA CB C 17.992 0.400 1 483 657 57 ALA N N 120.711 0.400 1 484 658 58 GLN H H 8.155 0.020 1 485 658 58 GLN HA H 3.886 0.020 1 486 658 58 GLN HB2 H 1.813 0.020 2 487 658 58 GLN HB3 H 2.034 0.020 2 488 658 58 GLN HE21 H 7.100 0.020 2 489 658 58 GLN HE22 H 6.641 0.020 2 490 658 58 GLN HG2 H 2.616 0.020 2 491 658 58 GLN HG3 H 2.303 0.020 2 492 658 58 GLN CA C 59.168 0.400 1 493 658 58 GLN CB C 28.917 0.400 1 494 658 58 GLN CG C 34.761 0.400 1 495 658 58 GLN N N 118.295 0.400 1 496 658 58 GLN NE2 N 109.542 0.400 1 497 659 59 TRP H H 9.127 0.020 1 498 659 59 TRP HA H 3.728 0.020 1 499 659 59 TRP HB2 H 2.622 0.020 2 500 659 59 TRP HB3 H 2.622 0.020 2 501 659 59 TRP HD1 H 7.039 0.020 1 502 659 59 TRP HE1 H 10.021 0.020 1 503 659 59 TRP HH2 H 6.929 0.020 1 504 659 59 TRP HZ2 H 7.455 0.020 1 505 659 59 TRP HZ3 H 7.341 0.020 1 506 659 59 TRP CA C 59.777 0.400 1 507 659 59 TRP CB C 28.640 0.400 1 508 659 59 TRP N N 122.981 0.400 1 509 659 59 TRP NE1 N 126.078 0.400 1 510 660 60 ASN H H 7.901 0.020 1 511 660 60 ASN HA H 4.122 0.020 1 512 660 60 ASN HB2 H 2.766 0.020 2 513 660 60 ASN HB3 H 2.766 0.020 2 514 660 60 ASN CA C 56.666 0.400 1 515 660 60 ASN CB C 38.269 0.400 1 516 660 60 ASN N N 115.275 0.400 1 517 661 61 GLN H H 7.399 0.020 1 518 661 61 GLN HA H 3.942 0.020 1 519 661 61 GLN HB2 H 2.047 0.020 2 520 661 61 GLN HB3 H 2.016 0.020 2 521 661 61 GLN HE21 H 7.570 0.020 2 522 661 61 GLN HE22 H 6.797 0.020 2 523 661 61 GLN HG2 H 2.342 0.020 2 524 661 61 GLN HG3 H 2.342 0.020 2 525 661 61 GLN CA C 58.537 0.400 1 526 661 61 GLN CB C 28.824 0.400 1 527 661 61 GLN CG C 33.861 0.400 1 528 661 61 GLN N N 118.185 0.400 1 529 661 61 GLN NE2 N 114.458 0.400 1 530 662 62 ALA H H 8.254 0.020 1 531 662 62 ALA HA H 3.961 0.020 1 532 662 62 ALA HB H 1.119 0.020 1 533 662 62 ALA CA C 54.886 0.400 1 534 662 62 ALA CB C 17.924 0.400 1 535 662 62 ALA N N 122.198 0.400 1 536 663 63 MET H H 8.117 0.020 1 537 663 63 MET HA H 4.196 0.020 1 538 663 63 MET HB2 H 1.731 0.020 2 539 663 63 MET HB3 H 1.128 0.020 2 540 663 63 MET HE H 1.673 0.020 1 541 663 63 MET HG2 H 2.036 0.020 2 542 663 63 MET HG3 H 2.036 0.020 2 543 663 63 MET CA C 54.695 0.400 1 544 663 63 MET CB C 28.649 0.400 1 545 663 63 MET CE C 14.486 0.400 1 546 663 63 MET N N 115.815 0.400 1 547 664 64 GLU H H 7.526 0.020 1 548 664 64 GLU HA H 3.937 0.020 1 549 664 64 GLU HB2 H 2.056 0.020 2 550 664 64 GLU HB3 H 2.056 0.020 2 551 664 64 GLU HG2 H 2.317 0.020 2 552 664 64 GLU HG3 H 2.170 0.020 2 553 664 64 GLU CA C 59.858 0.400 1 554 664 64 GLU CB C 29.027 0.400 1 555 664 64 GLU CG C 36.509 0.400 1 556 664 64 GLU N N 121.261 0.400 1 557 665 65 ASP H H 8.095 0.020 1 558 665 65 ASP HA H 4.308 0.020 1 559 665 65 ASP HB2 H 2.782 0.020 2 560 665 65 ASP HB3 H 2.535 0.020 2 561 665 65 ASP CA C 57.462 0.400 1 562 665 65 ASP CB C 40.474 0.400 1 563 665 65 ASP N N 119.216 0.400 1 564 666 66 LEU H H 8.344 0.020 1 565 666 66 LEU HA H 3.760 0.020 1 566 666 66 LEU HB2 H 2.022 0.020 2 567 666 66 LEU HB3 H 2.022 0.020 2 568 666 66 LEU HD1 H 0.796 0.020 2 569 666 66 LEU HD2 H 0.416 0.020 2 570 666 66 LEU HG H 1.502 0.020 1 571 666 66 LEU CA C 59.014 0.400 1 572 666 66 LEU CB C 42.688 0.400 1 573 666 66 LEU CD1 C 27.330 0.400 1 574 666 66 LEU CD2 C 25.549 0.400 1 575 666 66 LEU CG C 26.409 0.400 1 576 666 66 LEU N N 121.555 0.400 1 577 667 67 VAL H H 8.176 0.020 1 578 667 67 VAL HA H 3.536 0.020 1 579 667 67 VAL HB H 2.156 0.020 1 580 667 67 VAL HG1 H 1.007 0.020 2 581 667 67 VAL HG2 H 0.952 0.020 2 582 667 67 VAL CA C 67.361 0.400 1 583 667 67 VAL CB C 31.865 0.400 1 584 667 67 VAL CG1 C 23.393 0.400 1 585 667 67 VAL CG2 C 21.773 0.400 1 586 667 67 VAL N N 118.212 0.400 1 587 668 68 ARG H H 8.450 0.020 1 588 668 68 ARG HA H 4.145 0.020 1 589 668 68 ARG HB2 H 2.016 0.020 2 590 668 68 ARG HB3 H 1.879 0.020 2 591 668 68 ARG HD2 H 3.218 0.020 2 592 668 68 ARG HD3 H 3.218 0.020 2 593 668 68 ARG HG2 H 1.892 0.020 2 594 668 68 ARG HG3 H 1.682 0.020 2 595 668 68 ARG CA C 60.152 0.400 1 596 668 68 ARG CB C 30.153 0.400 1 597 668 68 ARG CD C 43.484 0.400 1 598 668 68 ARG CG C 28.218 0.400 1 599 668 68 ARG N N 119.558 0.400 1 600 669 69 ALA H H 8.275 0.020 1 601 669 69 ALA HA H 4.249 0.020 1 602 669 69 ALA HB H 1.702 0.020 1 603 669 69 ALA CA C 55.043 0.400 1 604 669 69 ALA CB C 17.871 0.400 1 605 669 69 ALA N N 121.661 0.400 1 606 670 70 TYR H H 8.647 0.020 1 607 670 70 TYR HA H 3.876 0.020 1 608 670 70 TYR HB2 H 3.197 0.020 2 609 670 70 TYR HB3 H 2.936 0.020 2 610 670 70 TYR HD1 H 6.660 0.020 1 611 670 70 TYR HD2 H 6.660 0.020 1 612 670 70 TYR HE1 H 6.401 0.020 1 613 670 70 TYR HE2 H 6.401 0.020 1 614 670 70 TYR CA C 62.970 0.400 1 615 670 70 TYR CB C 38.073 0.400 1 616 670 70 TYR N N 120.294 0.400 1 617 671 71 HIS H H 8.838 0.020 1 618 671 71 HIS HA H 4.310 0.020 1 619 671 71 HIS HB2 H 3.267 0.020 2 620 671 71 HIS HB3 H 3.152 0.020 2 621 671 71 HIS CA C 59.706 0.400 1 622 671 71 HIS CB C 30.424 0.400 1 623 671 71 HIS N N 119.046 0.400 1 624 672 72 ALA H H 7.968 0.020 1 625 672 72 ALA HA H 4.173 0.020 1 626 672 72 ALA HB H 1.529 0.020 1 627 672 72 ALA CA C 54.907 0.400 1 628 672 72 ALA CB C 17.966 0.400 1 629 672 72 ALA N N 121.675 0.400 1 630 673 73 MET H H 7.781 0.020 1 631 673 73 MET HA H 3.774 0.020 1 632 673 73 MET HB2 H 1.899 0.020 2 633 673 73 MET HB3 H 1.575 0.020 2 634 673 73 MET HE H 1.800 0.020 1 635 673 73 MET HG2 H 2.276 0.020 2 636 673 73 MET HG3 H 2.276 0.020 2 637 673 73 MET CA C 59.279 0.400 1 638 673 73 MET CB C 33.922 0.400 1 639 673 73 MET CE C 17.075 0.400 1 640 673 73 MET N N 117.361 0.400 1 641 674 74 SER H H 7.886 0.020 1 642 674 74 SER HA H 4.286 0.020 1 643 674 74 SER HB2 H 3.740 0.020 2 644 674 74 SER HB3 H 3.919 0.020 2 645 674 74 SER CA C 60.242 0.400 1 646 674 74 SER CB C 63.561 0.400 1 647 674 74 SER N N 113.497 0.400 1 648 675 75 SER HA H 4.444 0.020 1 649 675 75 SER HB2 H 3.862 0.020 2 650 675 75 SER HB3 H 3.862 0.020 2 651 675 75 SER CA C 59.708 0.400 1 652 676 76 THR HA H 4.081 0.020 1 653 676 76 THR HB H 4.222 0.020 1 654 676 76 THR HG2 H 1.152 0.020 1 655 676 76 THR CA C 64.308 0.400 1 656 676 76 THR CB C 69.261 0.400 1 657 676 76 THR CG2 C 21.867 0.400 1 658 677 77 HIS HA H 4.584 0.020 1 659 677 77 HIS HB2 H 3.155 0.020 2 660 677 77 HIS HB3 H 3.088 0.020 2 661 677 77 HIS CA C 57.543 0.400 1 662 677 77 HIS CB C 30.922 0.400 1 663 678 78 GLU HA H 4.063 0.020 1 664 678 78 GLU HB2 H 2.017 0.020 2 665 678 78 GLU HB3 H 2.017 0.020 2 666 678 78 GLU HG2 H 2.199 0.020 2 667 678 78 GLU HG3 H 2.199 0.020 2 668 678 78 GLU CA C 57.625 0.400 1 669 678 78 GLU CB C 29.993 0.400 1 670 678 78 GLU CG C 36.464 0.400 1 671 679 79 ALA H H 8.280 0.020 1 672 679 79 ALA HA H 4.240 0.020 1 673 679 79 ALA HB H 1.462 0.020 1 674 679 79 ALA CA C 53.569 0.400 1 675 679 79 ALA CB C 18.921 0.400 1 676 679 79 ALA N N 123.475 0.400 1 677 680 80 ASN H H 8.312 0.020 1 678 680 80 ASN HA H 4.678 0.020 1 679 680 80 ASN HB2 H 2.826 0.020 2 680 680 80 ASN HB3 H 2.826 0.020 2 681 680 80 ASN HD21 H 7.590 0.020 2 682 680 80 ASN HD22 H 6.871 0.020 2 683 680 80 ASN CA C 54.070 0.400 1 684 680 80 ASN CB C 38.800 0.400 1 685 680 80 ASN N N 117.362 0.400 1 686 680 80 ASN ND2 N 112.550 0.400 1 687 681 81 THR H H 8.041 0.020 1 688 681 81 THR HA H 4.245 0.020 1 689 681 81 THR HB H 4.286 0.020 1 690 681 81 THR HG2 H 1.218 0.020 1 691 681 81 THR CA C 63.657 0.400 1 692 681 81 THR CB C 69.348 0.400 1 693 681 81 THR CG2 C 21.688 0.400 1 694 681 81 THR N N 114.442 0.400 1 695 682 82 MET H H 8.203 0.020 1 696 682 82 MET HA H 4.304 0.020 1 697 682 82 MET HB2 H 2.068 0.020 2 698 682 82 MET HB3 H 2.068 0.020 2 699 682 82 MET HE H 2.032 0.020 1 700 682 82 MET HG2 H 2.610 0.020 2 701 682 82 MET HG3 H 2.519 0.020 2 702 682 82 MET CA C 56.859 0.400 1 703 682 82 MET CB C 32.489 0.400 1 704 682 82 MET CE C 17.079 0.400 1 705 682 82 MET CG C 32.220 0.400 1 706 682 82 MET N N 121.155 0.400 1 707 683 83 ALA CA C 53.554 0.400 1 708 683 83 ALA CB C 18.733 0.400 1 709 684 84 MET H H 8.018 0.020 1 710 684 84 MET HA H 4.323 0.020 1 711 684 84 MET HB2 H 2.098 0.020 2 712 684 84 MET HB3 H 1.419 0.020 2 713 684 84 MET HG2 H 2.646 0.020 2 714 684 84 MET HG3 H 2.646 0.020 2 715 684 84 MET CA C 56.412 0.400 1 716 684 84 MET CB C 32.652 0.400 1 717 684 84 MET N N 118.036 0.400 1 718 685 85 MET H H 8.087 0.020 1 719 685 85 MET HA H 4.298 0.020 1 720 685 85 MET CA C 56.095 0.400 1 721 685 85 MET CB C 32.817 0.400 1 722 685 85 MET N N 121.797 0.400 1 723 686 86 ALA H H 8.075 0.020 1 724 686 86 ALA HA H 4.324 0.020 1 725 686 86 ALA HB H 1.410 0.020 1 726 686 86 ALA CA C 52.858 0.400 1 727 686 86 ALA CB C 18.960 0.400 1 728 686 86 ALA N N 124.075 0.400 1 729 687 87 ARG H H 8.098 0.020 1 730 687 87 ARG HA H 4.264 0.020 1 731 687 87 ARG HB2 H 1.868 0.020 2 732 687 87 ARG HB3 H 1.794 0.020 2 733 687 87 ARG HD2 H 3.168 0.020 2 734 687 87 ARG HD3 H 3.168 0.020 2 735 687 87 ARG HG2 H 1.673 0.020 2 736 687 87 ARG HG3 H 1.614 0.020 2 737 687 87 ARG CA C 56.644 0.400 1 738 687 87 ARG CB C 30.874 0.400 1 739 687 87 ARG CD C 43.418 0.400 1 740 687 87 ARG CG C 26.993 0.400 1 741 687 87 ARG N N 119.730 0.400 1 742 688 88 ASP H H 8.303 0.020 1 743 688 88 ASP HA H 4.643 0.020 1 744 688 88 ASP HB2 H 2.684 0.020 2 745 688 88 ASP HB3 H 2.742 0.020 2 746 688 88 ASP CA C 54.846 0.400 1 747 688 88 ASP CB C 40.978 0.400 1 748 688 88 ASP N N 120.711 0.400 1 749 689 89 THR H H 8.032 0.020 1 750 689 89 THR HA H 4.245 0.020 1 751 689 89 THR HB H 4.279 0.020 1 752 689 89 THR HG2 H 1.211 0.020 1 753 689 89 THR CA C 62.615 0.400 1 754 689 89 THR CB C 69.637 0.400 1 755 689 89 THR CG2 C 21.705 0.400 1 756 689 89 THR N N 114.235 0.400 1 757 690 90 ALA H H 8.247 0.020 1 758 690 90 ALA HA H 4.287 0.020 1 759 690 90 ALA HB H 1.445 0.020 1 760 690 90 ALA CA C 53.416 0.400 1 761 690 90 ALA CB C 18.881 0.400 1 762 690 90 ALA N N 125.662 0.400 1 763 691 91 GLU H H 8.217 0.020 1 764 691 91 GLU HA H 4.165 0.020 1 765 691 91 GLU HB2 H 2.045 0.020 2 766 691 91 GLU HB3 H 1.982 0.020 2 767 691 91 GLU HG2 H 2.283 0.020 2 768 691 91 GLU HG3 H 2.283 0.020 2 769 691 91 GLU CA C 57.231 0.400 1 770 691 91 GLU CB C 29.868 0.400 1 771 691 91 GLU CG C 36.404 0.400 1 772 691 91 GLU N N 119.404 0.400 1 773 692 92 ALA H H 8.042 0.020 1 774 692 92 ALA HA H 4.132 0.020 1 775 692 92 ALA HB H 1.401 0.020 1 776 692 92 ALA CA C 53.133 0.400 1 777 692 92 ALA CB C 18.889 0.400 1 778 692 92 ALA N N 123.476 0.400 1 779 693 93 ALA H H 7.978 0.020 1 780 693 93 ALA HA H 4.089 0.020 1 781 693 93 ALA HB H 1.362 0.020 1 782 693 93 ALA CA C 52.980 0.400 1 783 693 93 ALA CB C 18.871 0.400 1 784 693 93 ALA N N 121.696 0.400 1 785 694 94 LYS H H 8.046 0.020 1 786 694 94 LYS HA H 4.183 0.020 1 787 694 94 LYS HB2 H 1.634 0.020 2 788 694 94 LYS HB3 H 1.634 0.020 2 789 694 94 LYS HD2 H 1.576 0.020 2 790 694 94 LYS HD3 H 1.576 0.020 2 791 694 94 LYS HE2 H 2.875 0.020 2 792 694 94 LYS HE3 H 2.875 0.020 2 793 694 94 LYS HG2 H 1.279 0.020 2 794 694 94 LYS HG3 H 1.217 0.020 2 795 694 94 LYS CA C 56.538 0.400 1 796 694 94 LYS CB C 32.860 0.400 1 797 694 94 LYS CD C 29.049 0.400 1 798 694 94 LYS CE C 41.957 0.400 1 799 694 94 LYS CG C 24.630 0.400 1 800 694 94 LYS N N 119.534 0.400 1 801 695 95 TRP H H 8.066 0.020 1 802 695 95 TRP HA H 4.714 0.020 1 803 695 95 TRP HB2 H 3.327 0.020 2 804 695 95 TRP HB3 H 3.230 0.020 2 805 695 95 TRP HD1 H 7.273 0.020 1 806 695 95 TRP HE1 H 10.158 0.020 1 807 695 95 TRP HE3 H 7.616 0.020 1 808 695 95 TRP HH2 H 7.118 0.020 1 809 695 95 TRP HZ2 H 7.453 0.020 1 810 695 95 TRP HZ3 H 7.188 0.020 1 811 695 95 TRP CA C 57.217 0.400 1 812 695 95 TRP CB C 29.637 0.400 1 813 695 95 TRP N N 121.757 0.400 1 814 695 95 TRP NE1 N 129.360 0.400 1 815 696 96 GLY H H 8.133 0.020 1 816 696 96 GLY HA2 H 3.883 0.020 2 817 696 96 GLY HA3 H 3.883 0.020 2 818 696 96 GLY CA C 45.418 0.400 1 819 696 96 GLY N N 111.145 0.400 1 820 697 97 GLY H H 7.432 0.020 1 821 697 97 GLY HA2 H 3.643 0.020 2 822 697 97 GLY HA3 H 3.643 0.020 2 823 697 97 GLY CA C 45.937 0.400 1 824 697 97 GLY N N 114.665 0.400 1 stop_ save_