data_6479 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Structure of the Excisionase (Xis) Protein from Conjugative Transposon Tn916 Provides Insights into the Regulation of Heterobivalent Tyrosine Recombinases ; _BMRB_accession_number 6479 _BMRB_flat_file_name bmr6479.str _Entry_type original _Submission_date 2005-02-02 _Accession_date 2005-02-08 _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 Abbani M. A. . 2 Iwahara M. . . 3 Clubb R. T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 384 "13C chemical shifts" 310 "15N chemical shifts" 77 "coupling constants" 32 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-04-04 original author . stop_ _Original_release_date 2005-04-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The structure of the excisionase (Xis) protein from conjugative transposon Tn916 provides insights into the regulation of heterobivalent tyrosine recombinases ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15733914 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Abbani M. A. . 2 Iwahara M. . . 3 Clubb R. T. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 374 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11 _Page_last 25 _Year 2005 _Details . loop_ _Keyword 'NMR structure' 'DNA architectural protein' 'Tyrosine recombinase' Excisionase 'Winged-helix protein' 'Conjugative transposon' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_one _Saveframe_category citation _Citation_full ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation_title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8589602 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wishart 'D S' S. . 2 Bigam 'C G' G. . 3 Yao J . . 4 Abildgaard F . . 5 Dyson 'H J' J. . 6 Oldfield E . . 7 Markley 'J L' L. . 8 Sykes 'B D' D. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 135 _Page_last 140 _Year 1995 _Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; save_ ################################## # Molecular system description # ################################## save_system_Tn916 _Saveframe_category molecular_system _Mol_system_name 'Excisionase from transposon Tn916' _Abbreviation_common 'Excisionase from transposon Tn916' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Excisionase from transposon Tn916' $Tn916 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Tn916 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Excisionase from transposon Tn916' _Abbreviation_common 'Excisionase from transposon Tn916' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; AGHMKQTDIPIWERYTLTIE EASKYFRIGENKLRRLAEEN KNANWLIMNGNRIQIKRKQF EKIIDTLDAI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 ALA 2 -2 GLY 3 -1 HIS 4 1 MET 5 2 LYS 6 3 GLN 7 4 THR 8 5 ASP 9 6 ILE 10 7 PRO 11 8 ILE 12 9 TRP 13 10 GLU 14 11 ARG 15 12 TYR 16 13 THR 17 14 LEU 18 15 THR 19 16 ILE 20 17 GLU 21 18 GLU 22 19 ALA 23 20 SER 24 21 LYS 25 22 TYR 26 23 PHE 27 24 ARG 28 25 ILE 29 26 GLY 30 27 GLU 31 28 ASN 32 29 LYS 33 30 LEU 34 31 ARG 35 32 ARG 36 33 LEU 37 34 ALA 38 35 GLU 39 36 GLU 40 37 ASN 41 38 LYS 42 39 ASN 43 40 ALA 44 41 ASN 45 42 TRP 46 43 LEU 47 44 ILE 48 45 MET 49 46 ASN 50 47 GLY 51 48 ASN 52 49 ARG 53 50 ILE 54 51 GLN 55 52 ILE 56 53 LYS 57 54 ARG 58 55 LYS 59 56 GLN 60 57 PHE 61 58 GLU 62 59 LYS 63 60 ILE 64 61 ILE 65 62 ASP 66 63 THR 67 64 LEU 68 65 ASP 69 66 ALA 70 67 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 1Y6U "The Structure Of The Excisionase (Xis) Protein From Conjugative Transposon Tn916 Provides Insights Into The Regulation Of Heter" 100.00 70 100.00 100.00 2.54e-42 DBJ BAG12509 "Xis-Tn protein [Streptococcus pneumoniae]" 95.71 67 100.00 100.00 2.42e-39 DBJ BAG80636 "Tn-excisionase [Streptococcus parauberis]" 95.71 67 100.00 100.00 2.42e-39 DBJ BAK28445 "Tn916 ORF1 excisionase [Streptococcus gallolyticus subsp. gallolyticus ATCC 43143]" 95.71 67 100.00 100.00 2.42e-39 DBJ GAD37681 "hypothetical protein ANG2_0009 [Streptococcus constellatus subsp. constellatus SK53]" 95.71 67 100.00 100.00 2.42e-39 EMBL CAA43359 "excisionase of Tn1545 [Streptococcus pneumoniae]" 95.71 67 100.00 100.00 2.42e-39 EMBL CAO82957 "excisionase of transposon Tn916 [Streptococcus pneumoniae]" 95.71 67 100.00 100.00 2.42e-39 EMBL CAP45545 "excisionase [Streptococcus pneumoniae]" 95.71 67 98.51 100.00 1.26e-38 EMBL CAQ49381 "conserved domain protein [Staphylococcus aureus subsp. aureus ST398]" 95.71 67 100.00 100.00 2.42e-39 EMBL CAR69111 "excisionase [Streptococcus pneumoniae ATCC 700669]" 95.71 67 100.00 100.00 2.42e-39 GB AAA19426 "ORF1 [Enterococcus faecalis]" 95.71 67 100.00 100.00 2.42e-39 GB AAB60029 "ORF1 [Enterococcus faecalis]" 95.71 67 100.00 100.00 2.42e-39 GB AAC36981 "ORF1 [Enterococcus faecalis]" 95.71 67 100.00 100.00 2.42e-39 GB AAM99802 "Tn916, excisionase [Streptococcus agalactiae 2603V/R]" 95.71 67 100.00 100.00 2.42e-39 GB AAY63949 "Xis-Tn [Streptococcus cristatus]" 95.71 67 100.00 100.00 2.42e-39 PRF 2114402X "xis-Tn gene" 95.71 67 100.00 100.00 2.42e-39 REF NP_687930 "Tn916, excisionase [Streptococcus agalactiae 2603V/R]" 95.71 67 100.00 100.00 2.42e-39 REF WP_000814511 "MULTISPECIES: excisionase [Bacteria]" 95.71 67 100.00 100.00 2.42e-39 REF WP_000814512 "MULTISPECIES: excisionase [Firmicutes]" 95.71 67 97.01 100.00 1.55e-38 REF WP_006417979 "excisionase [Eremococcus coleocola]" 95.71 67 98.51 98.51 1.81e-38 REF WP_006730246 "excisionase [Lactobacillus iners]" 95.71 67 98.51 98.51 1.97e-38 SP P61623 "RecName: Full=Excisionase from transposon Tn916 [Streptococcus agalactiae 2603V/R]" 95.71 67 100.00 100.00 2.42e-39 SP P61624 "RecName: Full=Excisionase from transposon Tn1545" 95.71 67 100.00 100.00 2.42e-39 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Tn916 'Enterococcus faecalis' 1351 Eubacteria . Enterococcus faecalis 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 $Tn916 'recombinant technology' 'E. coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tn916 1 mM '[U-13C; U-15N]' NaOAc 30 mM . NaCl 60 mM . H2O 93 % . D2O 7 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Task collection stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.1 loop_ _Task processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version sgi6x loop_ _Task processing stop_ _Details . save_ save_Pipp _Saveframe_category software _Name Pipp _Version 4.3.5 loop_ _Task 'data analysis' stop_ _Details . save_ save_XPLOR-NIH _Saveframe_category software _Name XPLOR-NIH _Version . loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_CT-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CT-HSQC' _Sample_label . save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_3D_1H-13C-1H_HCCH-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-COSY' _Sample_label . save_ save_3D_1H-1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _Sample_label . save_ save_3D_13C-1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-1H-1H NOESY' _Sample_label . save_ save_3D_1H-1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _Sample_label . save_ save_3D_1H-13C-1H_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-TOCSY' _Sample_label . save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_3D_HCACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label . save_ save_3D_HNCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label . save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_HN(CO)CA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label . save_ save_3D_HNHA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_3D_HNHB_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label . save_ save_4D_1H-15N-1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-15N-1H-13C NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CT-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-15N-1H-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 . na temperature 303 . K 'ionic strength' 60 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label DSS H 1 'methyl protons' ppm 0.00 . direct . . . 1.000000000 $citation_one DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $citation_one DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $citation_one stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C CT-HSQC' '2D 1H-15N HSQC' '3D 1H-13C-1H HCCH-COSY' '3D 1H-1H-15N NOESY' '3D 13C-1H-1H NOESY' '3D 1H-1H-15N TOCSY' '3D 1H-13C-1H HCCH-TOCSY' '3D CBCA(CO)NH' '3D HNCACB' '3D HCACO' '3D HNCA' '3D HNCO' '3D HN(CO)CA' '3D HNHA' '3D HNHB' '4D 1H-15N-1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Excisionase from transposon Tn916' _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 . 4 MET N N 122.4400 . 1 2 . 4 MET H H 8.4370 . 1 3 . 4 MET CA C 56.2180 . 1 4 . 4 MET HA H 4.4280 . 1 5 . 4 MET CB C 33.2260 . 1 6 . 4 MET HB2 H 1.9920 . 2 7 . 4 MET CG C 28.9450 . 1 8 . 4 MET HG2 H 2.5050 . 2 9 . 4 MET CE C 17.6660 . 1 10 . 4 MET HE H -0.2100 . 1 11 . 4 MET C C 174.7920 . 1 12 . 5 LYS N N 124.1630 . 1 13 . 5 LYS H H 8.3260 . 1 14 . 5 LYS CA C 61.0450 . 1 15 . 5 LYS HA H 4.1660 . 1 16 . 5 LYS CB C 38.8640 . 1 17 . 5 LYS HB2 H 1.8010 . 2 18 . 5 LYS CG C 24.6700 . 1 19 . 5 LYS HG2 H 0.8500 . 2 20 . 5 LYS CD C 27.4400 . 1 21 . 5 LYS HD2 H 1.1750 . 2 22 . 5 LYS HD3 H 1.4690 . 2 23 . 5 LYS C C 176.1100 . 1 24 . 6 GLN N N 125.6160 . 1 25 . 6 GLN H H 8.5480 . 1 26 . 6 GLN CA C 56.1320 . 1 27 . 6 GLN HA H 4.3850 . 1 28 . 6 GLN CB C 29.9050 . 1 29 . 6 GLN HB2 H 1.9930 . 2 30 . 6 GLN CG C 33.7220 . 1 31 . 6 GLN HG2 H 2.2810 . 2 32 . 6 GLN NE2 N 113.1600 . 1 33 . 6 GLN HE21 H 6.8400 . 2 34 . 6 GLN HE22 H 7.5200 . 2 35 . 6 GLN C C 176.2210 . 1 36 . 7 THR N N 114.4460 . 1 37 . 7 THR H H 8.0690 . 1 38 . 7 THR CA C 62.1290 . 1 39 . 7 THR HA H 4.2370 . 1 40 . 7 THR CB C 69.5700 . 1 41 . 7 THR HB H 4.1870 . 1 42 . 7 THR CG2 C 21.6840 . 1 43 . 7 THR HG2 H 1.1740 . 1 44 . 7 THR C C 174.1390 . 1 45 . 8 ASP N N 122.9580 . 1 46 . 8 ASP H H 8.1960 . 1 47 . 8 ASP CA C 53.9160 . 1 48 . 8 ASP HA H 4.5990 . 1 49 . 8 ASP CB C 40.8610 . 1 50 . 8 ASP HB2 H 2.5730 . 2 51 . 8 ASP HB3 H 2.6270 . 2 52 . 8 ASP C C 175.4430 . 1 53 . 9 ILE N N 122.8340 . 1 54 . 9 ILE H H 8.0310 . 1 55 . 9 ILE CA C 58.5870 . 1 56 . 9 ILE HA H 4.2700 . 1 57 . 9 ILE CB C 38.7210 . 1 58 . 9 ILE HB H 1.6770 . 1 59 . 9 ILE CG1 C 27.1140 . 1 60 . 9 ILE HG12 H 1.4280 . 2 61 . 9 ILE HG13 H 1.0850 . 2 62 . 9 ILE CG2 C 17.0160 . 1 63 . 9 ILE HG2 H 0.7900 . 1 64 . 9 ILE CD1 C 12.9680 . 1 65 . 9 ILE HD1 H 0.7790 . 1 66 . 9 ILE C C 174.1320 . 1 67 . 10 PRO CA C 62.4280 . 1 68 . 10 PRO HA H 3.9930 . 1 69 . 10 PRO CB C 31.1880 . 1 70 . 10 PRO HB2 H 1.1480 . 2 71 . 10 PRO HB3 H 0.0130 . 2 72 . 10 PRO CG C 27.0750 . 1 73 . 10 PRO HG2 H 1.6290 . 2 74 . 10 PRO HG3 H 1.2360 . 2 75 . 10 PRO CD C 50.9130 . 1 76 . 10 PRO HD2 H 3.6740 . 2 77 . 10 PRO HD3 H 3.2500 . 2 78 . 10 PRO C C 177.9900 . 1 79 . 11 ILE N N 121.3510 . 1 80 . 11 ILE H H 8.2850 . 1 81 . 11 ILE CA C 64.3620 . 1 82 . 11 ILE HA H 3.3370 . 1 83 . 11 ILE CB C 37.9000 . 1 84 . 11 ILE HB H 1.6580 . 1 85 . 11 ILE CG1 C 28.2380 . 1 86 . 11 ILE HG12 H 1.0570 . 2 87 . 11 ILE HG13 H 1.3500 . 2 88 . 11 ILE CG2 C 17.1190 . 1 89 . 11 ILE HG2 H 0.6760 . 1 90 . 11 ILE CD1 C 12.8580 . 1 91 . 11 ILE HD1 H 0.7790 . 1 92 . 11 ILE C C 175.4720 . 1 93 . 12 TRP N N 111.5100 . 1 94 . 12 TRP H H 6.3770 . 1 95 . 12 TRP CA C 57.9300 . 1 96 . 12 TRP HA H 4.1170 . 1 97 . 12 TRP CB C 27.5510 . 1 98 . 12 TRP HB2 H 3.5450 . 2 99 . 12 TRP HB3 H 3.1790 . 2 100 . 12 TRP CD1 C 127.3930 . 1 101 . 12 TRP HD1 H 7.1760 . 1 102 . 12 TRP HE3 H 7.5360 . 1 103 . 12 TRP CE3 C 119.8950 . 1 104 . 12 TRP NE1 N 131.9770 . 1 105 . 12 TRP HE1 H 10.4400 . 1 106 . 12 TRP CZ2 C 115.3760 . 1 107 . 12 TRP HZ2 H 7.5370 . 1 108 . 12 TRP CZ3 C 122.9100 . 1 109 . 12 TRP HZ3 H 7.2210 . 1 110 . 12 TRP CH2 C 125.3500 . 1 111 . 12 TRP HH2 H 7.2650 . 1 112 . 12 TRP C C 174.8640 . 1 113 . 13 GLU N N 117.3400 . 1 114 . 13 GLU H H 7.3000 . 1 115 . 13 GLU CA C 54.7470 . 1 116 . 13 GLU HA H 4.4260 . 1 117 . 13 GLU CB C 30.1540 . 1 118 . 13 GLU HB2 H 1.9910 . 2 119 . 13 GLU HB3 H 1.3220 . 2 120 . 13 GLU CG C 33.9790 . 1 121 . 13 GLU HG3 H 1.7310 . 2 122 . 13 GLU C C 176.6500 . 1 123 . 14 ARG N N 120.3510 . 1 124 . 14 ARG H H 7.0833 . 1 125 . 14 ARG HA H 4.0960 . 1 126 . 14 ARG CA C 56.1850 . 1 127 . 14 ARG HB2 H 1.9070 . 2 128 . 14 ARG HB3 H 1.6610 . 2 129 . 14 ARG CB C 31.0400 . 1 130 . 14 ARG CG C 27.7280 . 1 131 . 14 ARG HG2 H 2.0920 . 2 132 . 14 ARG CD C 43.5450 . 1 133 . 14 ARG HD2 H 3.2420 . 2 134 . 14 ARG C C 177.0370 . 1 135 . 15 TYR N N 122.6650 . 1 136 . 15 TYR H H 8.8500 . 1 137 . 15 TYR CA C 60.5810 . 1 138 . 15 TYR HA H 4.5740 . 1 139 . 15 TYR CB C 39.0400 . 1 140 . 15 TYR HB2 H 3.0620 . 2 141 . 15 TYR CD1 C 133.3630 . 3 142 . 15 TYR HD1 H 7.2650 . 3 143 . 15 TYR CE1 C 117.8030 . 3 144 . 15 TYR HE1 H 6.8540 . 3 145 . 15 TYR C C 171.2000 . 1 146 . 16 THR N N 107.9850 . 1 147 . 16 THR H H 7.7340 . 1 148 . 16 THR CA C 58.8830 . 1 149 . 16 THR HA H 5.2410 . 1 150 . 16 THR CB C 71.7330 . 1 151 . 16 THR HB H 3.9070 . 1 152 . 16 THR CG2 C 22.2360 . 1 153 . 16 THR HG2 H 0.8090 . 1 154 . 16 THR C C 172.4630 . 1 155 . 17 LEU N N 120.0520 . 1 156 . 17 LEU H H 8.9710 . 1 157 . 17 LEU CA C 52.9010 . 1 158 . 17 LEU HA H 4.9470 . 1 159 . 17 LEU CB C 46.8450 . 1 160 . 17 LEU HB2 H 1.4440 . 2 161 . 17 LEU HB3 H 1.7720 . 2 162 . 17 LEU CD1 C 26.1890 . 2 163 . 17 LEU HD1 H 0.5890 . 2 164 . 17 LEU HG H 0.7840 . 1 165 . 17 LEU CG C 24.2100 . 1 166 . 17 LEU C C 177.4250 . 1 167 . 18 THR N N 112.3700 . 1 168 . 18 THR H H 8.9540 . 1 169 . 18 THR CA C 61.4080 . 1 170 . 18 THR HA H 4.5730 . 1 171 . 18 THR CB C 71.0720 . 1 172 . 18 THR HB H 4.9060 . 1 173 . 18 THR CG2 C 22.0800 . 1 174 . 18 THR HG2 H 1.3510 . 1 175 . 18 THR C C 175.4470 . 1 176 . 19 ILE N N 120.9670 . 1 177 . 19 ILE H H 8.9200 . 1 178 . 19 ILE CA C 65.1850 . 1 179 . 19 ILE HA H 3.6590 . 1 180 . 19 ILE CB C 36.2330 . 1 181 . 19 ILE HB H 1.9770 . 1 182 . 19 ILE CG1 C 29.1900 . 1 183 . 19 ILE HG12 H 1.2860 . 2 184 . 19 ILE HG13 H 1.5350 . 2 185 . 19 ILE CG2 C 17.2700 . 1 186 . 19 ILE HG2 H 0.9170 . 1 187 . 19 ILE CD1 C 11.9730 . 1 188 . 19 ILE HD1 H 0.7620 . 1 189 . 19 ILE C C 177.6270 . 1 190 . 20 GLU N N 120.5010 . 1 191 . 20 GLU H H 8.8350 . 1 192 . 20 GLU CA C 60.6050 . 1 193 . 20 GLU HA H 3.9310 . 1 194 . 20 GLU CB C 28.9230 . 1 195 . 20 GLU HB2 H 2.1150 . 2 196 . 20 GLU HB3 H 1.9460 . 2 197 . 20 GLU CG C 36.2800 . 1 198 . 20 GLU HG2 H 2.3760 . 2 199 . 20 GLU HG3 H 2.4450 . 2 200 . 20 GLU C C 179.6240 . 1 201 . 21 GLU N N 119.3340 . 1 202 . 21 GLU H H 7.7870 . 1 203 . 21 GLU CA C 58.6370 . 1 204 . 21 GLU HA H 3.9420 . 1 205 . 21 GLU CB C 30.9800 . 1 206 . 21 GLU HB3 H 2.3930 . 2 207 . 21 GLU HB2 H 1.7870 . 2 208 . 21 GLU CG C 36.2330 . 1 209 . 21 GLU HG2 H 2.3980 . 2 210 . 21 GLU C C 179.3670 . 1 211 . 22 ALA N N 121.2970 . 1 212 . 22 ALA H H 9.2260 . 1 213 . 22 ALA CA C 55.0420 . 1 214 . 22 ALA HA H 4.0520 . 1 215 . 22 ALA CB C 19.0020 . 1 216 . 22 ALA HB H 1.3620 . 1 217 . 22 ALA C C 178.8720 . 1 218 . 23 SER N N 114.1550 . 1 219 . 23 SER H H 8.5240 . 1 220 . 23 SER CA C 60.8970 . 1 221 . 23 SER HA H 4.5520 . 1 222 . 23 SER HB2 H 4.0620 . 2 223 . 23 SER CB C 63.6710 . 1 224 . 23 SER C C 177.8530 . 1 225 . 24 LYS N N 118.9310 . 1 226 . 24 LYS H H 7.2570 . 1 227 . 24 LYS CA C 58.6340 . 1 228 . 24 LYS HA H 4.1430 . 1 229 . 24 LYS CB C 32.4270 . 1 230 . 24 LYS HB2 H 1.9300 . 2 231 . 24 LYS CG C 25.1900 . 1 232 . 24 LYS HG2 H 1.6170 . 2 233 . 24 LYS HG3 H 1.4900 . 2 234 . 24 LYS CD C 29.4230 . 1 235 . 24 LYS HD2 H 1.6700 . 2 236 . 24 LYS CE C 42.3850 . 1 237 . 24 LYS HE2 H 2.9830 . 2 238 . 24 LYS C C 178.4890 . 1 239 . 25 TYR N N 119.2210 . 1 240 . 25 TYR H H 8.3750 . 1 241 . 25 TYR CA C 61.1160 . 1 242 . 25 TYR HA H 4.1500 . 1 243 . 25 TYR CB C 40.0190 . 1 244 . 25 TYR HB2 H 2.2630 . 2 245 . 25 TYR HB3 H 2.9330 . 2 246 . 25 TYR CD1 C 132.6630 . 3 247 . 25 TYR HD1 H 6.0440 . 3 248 . 25 TYR CE1 C 117.7370 . 3 249 . 25 TYR HE1 H 6.5770 . 3 250 . 25 TYR C C 176.8820 . 1 251 . 26 PHE N N 112.7850 . 1 252 . 26 PHE H H 8.7010 . 1 253 . 26 PHE CA C 59.0720 . 1 254 . 26 PHE HA H 4.3910 . 1 255 . 26 PHE CB C 38.7780 . 1 256 . 26 PHE HB2 H 2.8610 . 2 257 . 26 PHE HB3 H 3.3560 . 2 258 . 26 PHE CD1 C 132.6460 . 3 259 . 26 PHE HD1 H 7.4140 . 3 260 . 26 PHE CE1 C 131.2430 . 3 261 . 26 PHE HE1 H 7.2540 . 3 262 . 26 PHE CZ C 129.8880 . 1 263 . 26 PHE HZ H 7.6770 . 1 264 . 26 PHE C C 174.4120 . 1 265 . 27 ARG N N 116.3530 . 1 266 . 27 ARG H H 7.4500 . 1 267 . 27 ARG CA C 57.4410 . 1 268 . 27 ARG HA H 3.9400 . 1 269 . 27 ARG CB C 26.3120 . 1 270 . 27 ARG HB2 H 2.0810 . 2 271 . 27 ARG HB3 H 1.8770 . 2 272 . 27 ARG CG C 27.4300 . 1 273 . 27 ARG HG2 H 1.5310 . 2 274 . 27 ARG CD C 43.7130 . 1 275 . 27 ARG HD2 H 3.1850 . 2 276 . 27 ARG C C 174.7200 . 1 277 . 28 ILE N N 117.9730 . 1 278 . 28 ILE H H 7.7480 . 1 279 . 28 ILE CA C 59.1790 . 1 280 . 28 ILE HA H 4.3970 . 1 281 . 28 ILE CB C 41.9700 . 1 282 . 28 ILE HB H 1.4280 . 1 283 . 28 ILE CG1 C 27.0750 . 1 284 . 28 ILE HG12 H 1.0880 . 2 285 . 28 ILE CG2 C 17.1440 . 1 286 . 28 ILE HG2 H 0.9510 . 1 287 . 28 ILE CD1 C 14.2080 . 1 288 . 28 ILE HD1 H 0.7460 . 1 289 . 28 ILE C C 175.1200 . 1 290 . 29 GLY N N 113.9480 . 1 291 . 29 GLY H H 8.7840 . 1 292 . 29 GLY CA C 46.5950 . 1 293 . 29 GLY HA2 H 3.9320 . 2 294 . 29 GLY C C 174.3400 . 1 295 . 30 GLU N N 124.6220 . 1 296 . 30 GLU H H 8.8750 . 1 297 . 30 GLU CA C 60.6890 . 1 298 . 30 GLU HA H 3.7610 . 1 299 . 30 GLU CB C 29.4920 . 1 300 . 30 GLU HB2 H 2.0260 . 2 301 . 30 GLU HB3 H 2.1190 . 2 302 . 30 GLU CG C 35.7160 . 1 303 . 30 GLU HG2 H 2.4800 . 2 304 . 30 GLU HG3 H 2.2670 . 2 305 . 30 GLU C C 178.0000 . 1 306 . 31 ASN N N 115.7750 . 1 307 . 31 ASN H H 8.6840 . 1 308 . 31 ASN CA C 56.6380 . 1 309 . 31 ASN HA H 4.3850 . 1 310 . 31 ASN CB C 37.4190 . 1 311 . 31 ASN HB2 H 2.7980 . 2 312 . 31 ASN HB3 H 2.8710 . 2 313 . 31 ASN ND2 N 113.9540 . 1 314 . 31 ASN HD21 H 7.0090 . 2 315 . 31 ASN HD22 H 7.6500 . 2 316 . 31 ASN C C 177.9890 . 1 317 . 32 LYS N N 122.1530 . 1 318 . 32 LYS H H 7.4940 . 1 319 . 32 LYS CA C 59.2680 . 1 320 . 32 LYS HA H 4.0520 . 1 321 . 32 LYS CB C 31.9600 . 1 322 . 32 LYS HB2 H 1.9020 . 2 323 . 32 LYS CG C 25.0070 . 1 324 . 32 LYS HG2 H 1.3430 . 2 325 . 32 LYS CD C 29.3650 . 1 326 . 32 LYS HD2 H 1.7200 . 2 327 . 32 LYS CE C 42.1330 . 1 328 . 32 LYS HE2 H 3.0500 . 2 329 . 32 LYS C C 178.6870 . 1 330 . 33 LEU N N 119.9080 . 1 331 . 33 LEU H H 8.1540 . 1 332 . 33 LEU CA C 58.1190 . 1 333 . 33 LEU HA H 4.0200 . 1 334 . 33 LEU CB C 42.2170 . 1 335 . 33 LEU HB2 H 1.6840 . 2 336 . 33 LEU HB3 H 1.4840 . 2 337 . 33 LEU CG C 27.0810 . 1 338 . 33 LEU HG H 1.5990 . 1 339 . 33 LEU CD1 C 25.3100 . 1 340 . 33 LEU HD1 H 0.6610 . 2 341 . 33 LEU CD2 C 25.3100 . 1 342 . 33 LEU HD2 H 0.7490 . 2 343 . 33 LEU C C 178.2030 . 1 344 . 34 ARG N N 117.9760 . 1 345 . 34 ARG H H 8.4640 . 1 346 . 34 ARG CA C 60.6290 . 1 347 . 34 ARG HA H 3.7990 . 1 348 . 34 ARG CB C 29.9050 . 1 349 . 34 ARG HB2 H 1.8720 . 2 350 . 34 ARG CG C 29.1140 . 1 351 . 34 ARG HG2 H 1.5520 . 2 352 . 34 ARG HG3 H 1.7510 . 2 353 . 34 ARG CD C 43.0930 . 1 354 . 34 ARG HD2 H 3.1970 . 2 355 . 34 ARG HD3 H 3.2960 . 2 356 . 34 ARG C C 178.4040 . 1 357 . 35 ARG N N 119.1310 . 1 358 . 35 ARG H H 7.6900 . 1 359 . 35 ARG CA C 59.2410 . 1 360 . 35 ARG HA H 4.0840 . 1 361 . 35 ARG CB C 29.8320 . 1 362 . 35 ARG HB2 H 1.9210 . 2 363 . 35 ARG CG C 27.2070 . 1 364 . 35 ARG HG2 H 1.6150 . 2 365 . 35 ARG HG3 H 1.7210 . 2 366 . 35 ARG CD C 43.3270 . 1 367 . 35 ARG HD2 H 3.1870 . 2 368 . 35 ARG HD3 H 3.2210 . 2 369 . 35 ARG C C 178.6440 . 1 370 . 36 LEU N N 119.5100 . 1 371 . 36 LEU H H 8.2260 . 1 372 . 36 LEU CA C 58.2240 . 1 373 . 36 LEU HA H 4.1090 . 1 374 . 36 LEU CB C 42.7090 . 1 375 . 36 LEU HB2 H 2.0270 . 2 376 . 36 LEU HB3 H 1.7260 . 2 377 . 36 LEU CG C 26.9780 . 1 378 . 36 LEU HG H 1.8950 . 1 379 . 36 LEU CD1 C 24.6330 . 2 380 . 36 LEU HD1 H 0.8720 . 2 381 . 36 LEU C C 180.2600 . 1 382 . 37 ALA N N 121.4610 . 1 383 . 37 ALA H H 8.4510 . 1 384 . 37 ALA CA C 55.1170 . 1 385 . 37 ALA HA H 3.9750 . 1 386 . 37 ALA CB C 18.8090 . 1 387 . 37 ALA HB H 1.4540 . 1 388 . 37 ALA C C 178.9050 . 1 389 . 38 GLU N N 115.4860 . 1 390 . 38 GLU H H 7.9440 . 1 391 . 38 GLU CA C 58.7350 . 1 392 . 38 GLU HA H 3.8860 . 1 393 . 38 GLU CB C 28.4540 . 1 394 . 38 GLU HB2 H 2.1130 . 2 395 . 38 GLU CG C 34.6090 . 1 396 . 38 GLU HG2 H 2.4210 . 2 397 . 38 GLU C C 178.7500 . 1 398 . 39 GLU N N 115.6650 . 1 399 . 39 GLU H H 7.8030 . 1 400 . 39 GLU CA C 56.8100 . 1 401 . 39 GLU HA H 4.2620 . 1 402 . 39 GLU CB C 29.8180 . 1 403 . 39 GLU HB2 H 2.1280 . 2 404 . 39 GLU CG C 34.7380 . 1 405 . 39 GLU HG2 H 2.6340 . 2 406 . 39 GLU HG3 H 2.4830 . 2 407 . 39 GLU C C 176.3730 . 1 408 . 40 ASN N N 120.0220 . 1 409 . 40 ASN H H 7.5100 . 1 410 . 40 ASN CA C 52.9830 . 1 411 . 40 ASN HA H 4.9900 . 1 412 . 40 ASN CB C 40.1900 . 1 413 . 40 ASN HB2 H 2.6630 . 2 414 . 40 ASN ND2 N 116.9600 . 1 415 . 40 ASN HD21 H 7.5100 . 2 416 . 40 ASN HD22 H 8.3970 . 2 417 . 40 ASN C C 174.1260 . 1 418 . 41 LYS N N 117.3160 . 1 419 . 41 LYS H H 7.5930 . 1 420 . 41 LYS CA C 59.4920 . 1 421 . 41 LYS HA H 3.8730 . 1 422 . 41 LYS CB C 32.3340 . 1 423 . 41 LYS HB2 H 1.7260 . 2 424 . 41 LYS CG C 24.5640 . 1 425 . 41 LYS HG2 H 1.3500 . 2 426 . 41 LYS HG3 H 1.4450 . 2 427 . 41 LYS CD C 29.2910 . 1 428 . 41 LYS HD2 H 1.6740 . 2 429 . 41 LYS CE C 42.3840 . 1 430 . 41 LYS HE2 H 2.9810 . 2 431 . 41 LYS C C 176.8870 . 1 432 . 42 ASN N N 115.2680 . 1 433 . 42 ASN H H 8.2420 . 1 434 . 42 ASN CA C 53.0210 . 1 435 . 42 ASN HA H 4.7460 . 1 436 . 42 ASN CB C 38.6570 . 1 437 . 42 ASN HB2 H 2.6750 . 2 438 . 42 ASN HB3 H 2.8840 . 2 439 . 42 ASN ND2 N 113.1400 . 1 440 . 42 ASN HD21 H 6.8410 . 2 441 . 42 ASN HD22 H 7.5220 . 2 442 . 42 ASN C C 175.0290 . 1 443 . 43 ALA N N 122.9640 . 1 444 . 43 ALA H H 7.4360 . 1 445 . 43 ALA CA C 52.6090 . 1 446 . 43 ALA HA H 4.0280 . 1 447 . 43 ALA CB C 19.0920 . 1 448 . 43 ALA HB H 0.6040 . 1 449 . 43 ALA C C 178.5950 . 1 450 . 44 ASN N N 116.8960 . 1 451 . 44 ASN H H 8.7100 . 1 452 . 44 ASN CA C 54.4430 . 1 453 . 44 ASN HA H 4.5500 . 1 454 . 44 ASN CB C 38.1420 . 1 455 . 44 ASN HB2 H 3.0740 . 2 456 . 44 ASN HB3 H 2.8700 . 2 457 . 44 ASN ND2 N 111.4100 . 1 458 . 44 ASN HD21 H 6.7790 . 2 459 . 44 ASN HD22 H 7.5800 . 2 460 . 44 ASN C C 175.7270 . 1 461 . 45 TRP N N 111.2060 . 1 462 . 45 TRP H H 6.7520 . 1 463 . 45 TRP CA C 54.2050 . 1 464 . 45 TRP HA H 4.6270 . 1 465 . 45 TRP CB C 29.1980 . 1 466 . 45 TRP HB2 H 3.9090 . 2 467 . 45 TRP HB3 H 2.8280 . 2 468 . 45 TRP CD1 C 129.1590 . 1 469 . 45 TRP HD1 H 7.3730 . 1 470 . 45 TRP HE3 H 7.4340 . 1 471 . 45 TRP CE3 C 121.7650 . 1 472 . 45 TRP NE1 N 132.9500 . 1 473 . 45 TRP HE1 H 10.6760 . 1 474 . 45 TRP CZ2 C 113.7400 . 1 475 . 45 TRP HZ2 H 7.1730 . 1 476 . 45 TRP CZ3 C 121.7340 . 1 477 . 45 TRP HZ3 H 6.5880 . 1 478 . 45 TRP CH2 C 123.7040 . 1 479 . 45 TRP HH2 H 6.7640 . 1 480 . 45 TRP C C 173.7160 . 1 481 . 46 LEU N N 122.9310 . 1 482 . 46 LEU H H 7.1400 . 1 483 . 46 LEU CA C 54.2550 . 1 484 . 46 LEU HA H 5.0660 . 1 485 . 46 LEU CB C 45.2030 . 1 486 . 46 LEU HB2 H 1.3490 . 2 487 . 46 LEU HB3 H 0.9430 . 2 488 . 46 LEU CG C 26.5100 . 1 489 . 46 LEU HG H 0.4240 . 1 490 . 46 LEU CD1 C 25.4900 . 2 491 . 46 LEU HD1 H 0.6310 . 2 492 . 46 LEU C C 174.8530 . 1 493 . 47 ILE N N 121.5060 . 1 494 . 47 ILE H H 8.7020 . 1 495 . 47 ILE CA C 60.5400 . 1 496 . 47 ILE HA H 4.2340 . 1 497 . 47 ILE CB C 41.4620 . 1 498 . 47 ILE HB H 1.5930 . 1 499 . 47 ILE CG1 C 27.3440 . 1 500 . 47 ILE HG12 H 1.2710 . 2 501 . 47 ILE HG13 H 0.9270 . 2 502 . 47 ILE CG2 C 17.1940 . 1 503 . 47 ILE HG2 H 0.7850 . 1 504 . 47 ILE CD1 C 14.6050 . 1 505 . 47 ILE HD1 H 0.8210 . 1 506 . 47 ILE C C 174.2970 . 1 507 . 48 MET N N 126.1600 . 1 508 . 48 MET H H 8.6410 . 1 509 . 48 MET CA C 54.0820 . 1 510 . 48 MET HA H 5.0900 . 1 511 . 48 MET CB C 33.1820 . 1 512 . 48 MET HB2 H 2.0430 . 2 513 . 48 MET HB3 H 1.8120 . 2 514 . 48 MET CG C 32.1200 . 1 515 . 48 MET HG2 H 2.3790 . 2 516 . 48 MET HG3 H 2.4320 . 2 517 . 48 MET CE C 16.4190 . 1 518 . 48 MET HE H 1.9040 . 1 519 . 48 MET C C 175.3890 . 1 520 . 49 ASN N N 123.6480 . 1 521 . 49 ASN H H 8.4550 . 1 522 . 49 ASN CA C 52.2600 . 1 523 . 49 ASN HA H 4.8670 . 1 524 . 49 ASN CB C 39.2620 . 1 525 . 49 ASN HB2 H 2.7610 . 2 526 . 49 ASN HB3 H 2.5480 . 2 527 . 49 ASN ND2 N 112.1800 . 1 528 . 49 ASN HD21 H 6.8050 . 2 529 . 49 ASN HD22 H 7.4920 . 2 530 . 49 ASN C C 175.9100 . 1 531 . 50 GLY N N 115.7750 . 1 532 . 50 GLY H H 8.9320 . 1 533 . 50 GLY CA C 47.1340 . 1 534 . 50 GLY HA2 H 3.6570 . 2 535 . 50 GLY HA3 H 3.9620 . 2 536 . 50 GLY C C 174.4030 . 1 537 . 51 ASN N N 122.9840 . 1 538 . 51 ASN H H 8.6860 . 1 539 . 51 ASN CA C 53.4320 . 1 540 . 51 ASN HA H 4.6590 . 1 541 . 51 ASN CB C 38.6190 . 1 542 . 51 ASN HB2 H 2.8610 . 2 543 . 51 ASN ND2 N 112.8240 . 1 544 . 51 ASN HD21 H 6.8480 . 2 545 . 51 ASN HD22 H 7.5220 . 2 546 . 51 ASN C C 174.8320 . 1 547 . 52 ARG N N 120.8640 . 1 548 . 52 ARG H H 7.8980 . 1 549 . 52 ARG CA C 55.7150 . 1 550 . 52 ARG HA H 4.5780 . 1 551 . 52 ARG CB C 31.7940 . 1 552 . 52 ARG HB2 H 1.9310 . 2 553 . 52 ARG CG C 27.1490 . 1 554 . 52 ARG HG2 H 1.6200 . 2 555 . 52 ARG HG3 H 1.7190 . 2 556 . 52 ARG CD C 43.8410 . 1 557 . 52 ARG HD2 H 3.2340 . 2 558 . 52 ARG C C 175.2530 . 1 559 . 53 ILE N N 125.1620 . 1 560 . 53 ILE H H 8.4270 . 1 561 . 53 ILE CA C 61.6950 . 1 562 . 53 ILE HA H 4.5060 . 1 563 . 53 ILE CB C 39.9100 . 1 564 . 53 ILE HB H 1.6470 . 1 565 . 53 ILE CG1 C 28.1700 . 1 566 . 53 ILE HG13 H 0.9510 . 2 567 . 53 ILE HG12 H 1.6280 . 2 568 . 53 ILE CG2 C 18.0520 . 1 569 . 53 ILE HG2 H 0.7340 . 1 570 . 53 ILE CD1 C 14.2080 . 1 571 . 53 ILE HD1 H 0.8490 . 1 572 . 53 ILE C C 175.6960 . 1 573 . 54 GLN N N 124.9940 . 1 574 . 54 GLN H H 8.8210 . 1 575 . 54 GLN CA C 54.1060 . 1 576 . 54 GLN HA H 4.8670 . 1 577 . 54 GLN CB C 32.3340 . 1 578 . 54 GLN HB2 H 1.8040 . 2 579 . 54 GLN CG C 34.7320 . 1 580 . 54 GLN HG2 H 2.1190 . 2 581 . 54 GLN HG3 H 2.2300 . 2 582 . 54 GLN NE2 N 110.8520 . 1 583 . 54 GLN HE21 H 6.7620 . 2 584 . 54 GLN HE22 H 7.1580 . 2 585 . 54 GLN C C 174.0240 . 1 586 . 55 ILE N N 120.9450 . 1 587 . 55 ILE H H 9.3640 . 1 588 . 55 ILE CA C 58.8120 . 1 589 . 55 ILE HA H 4.7640 . 1 590 . 55 ILE CB C 40.1400 . 1 591 . 55 ILE HB H 1.6240 . 1 592 . 55 ILE CG1 C 27.8140 . 1 593 . 55 ILE HG12 H 1.1020 . 2 594 . 55 ILE CG2 C 17.5150 . 1 595 . 55 ILE HG2 H 0.5610 . 1 596 . 55 ILE CD1 C 11.6180 . 1 597 . 55 ILE HD1 H 0.5470 . 1 598 . 55 ILE C C 176.7910 . 1 599 . 56 LYS N N 128.2020 . 1 600 . 56 LYS H H 8.9610 . 1 601 . 56 LYS CA C 56.3500 . 1 602 . 56 LYS HA H 4.3300 . 1 603 . 56 LYS CB C 32.3340 . 1 604 . 56 LYS HB2 H 1.6360 . 2 605 . 56 LYS HB3 H 2.2350 . 2 606 . 56 LYS CG C 25.3030 . 1 607 . 56 LYS HG2 H 1.0840 . 2 608 . 56 LYS HG3 H 0.7950 . 2 609 . 56 LYS HD2 H 0.5390 . 2 610 . 56 LYS C C 175.4100 . 1 611 . 57 ARG N N 128.1930 . 1 612 . 57 ARG H H 7.6780 . 1 613 . 57 ARG CA C 61.7820 . 1 614 . 57 ARG HA H 3.8570 . 1 615 . 57 ARG CB C 31.7120 . 1 616 . 57 ARG HB2 H 1.4230 . 2 617 . 57 ARG CG C 26.7060 . 1 618 . 57 ARG HG2 H 1.7230 . 2 619 . 57 ARG CD C 42.3680 . 1 620 . 57 ARG HD2 H 2.9730 . 2 621 . 57 ARG C C 176.9120 . 1 622 . 58 LYS N N 118.0000 . 1 623 . 58 LYS H H 9.4520 . 1 624 . 58 LYS CA C 60.3900 . 1 625 . 58 LYS HA H 4.0620 . 1 626 . 58 LYS CB C 31.5860 . 1 627 . 58 LYS HB2 H 1.8590 . 2 628 . 58 LYS CG C 25.3760 . 1 629 . 58 LYS HG2 H 1.4560 . 2 630 . 58 LYS HG3 H 1.5970 . 2 631 . 58 LYS CD C 29.2170 . 1 632 . 58 LYS HD2 H 1.8040 . 2 633 . 58 LYS CE C 42.1380 . 1 634 . 58 LYS HE2 H 3.0480 . 2 635 . 58 LYS C C 179.4430 . 1 636 . 59 GLN N N 117.5640 . 1 637 . 59 GLN H H 7.9550 . 1 638 . 59 GLN CA C 59.0990 . 1 639 . 59 GLN HA H 4.0760 . 1 640 . 59 GLN CB C 28.6770 . 1 641 . 59 GLN HB2 H 2.1050 . 2 642 . 59 GLN CG C 34.6090 . 1 643 . 59 GLN HG2 H 2.6130 . 2 644 . 59 GLN HG3 H 2.5090 . 2 645 . 59 GLN NE2 N 112.3160 . 1 646 . 59 GLN HE21 H 6.8860 . 2 647 . 59 GLN HE22 H 7.4860 . 2 648 . 59 GLN C C 178.6880 . 1 649 . 60 PHE N N 121.5780 . 1 650 . 60 PHE H H 8.5160 . 1 651 . 60 PHE CA C 60.9140 . 1 652 . 60 PHE HA H 3.7220 . 1 653 . 60 PHE CB C 39.3670 . 1 654 . 60 PHE HB2 H 2.6510 . 2 655 . 60 PHE HB3 H 2.9070 . 2 656 . 60 PHE CD1 C 131.1600 . 3 657 . 60 PHE HD1 H 5.5830 . 3 658 . 60 PHE CE1 C 129.3030 . 3 659 . 60 PHE HE1 H 5.7900 . 3 660 . 60 PHE CZ C 128.0280 . 1 661 . 60 PHE HZ H 6.2650 . 1 662 . 60 PHE C C 176.9230 . 1 663 . 61 GLU N N 117.3210 . 1 664 . 61 GLU H H 8.2780 . 1 665 . 61 GLU CA C 59.3880 . 1 666 . 61 GLU HA H 3.6780 . 1 667 . 61 GLU CB C 29.0600 . 1 668 . 61 GLU HB2 H 2.1930 . 2 669 . 61 GLU HB3 H 2.4070 . 2 670 . 61 GLU CG C 36.0750 . 1 671 . 61 GLU HG2 H 2.8100 . 2 672 . 61 GLU C C 177.8110 . 1 673 . 62 LYS N N 114.3970 . 1 674 . 62 LYS H H 7.0210 . 1 675 . 62 LYS CA C 58.5340 . 1 676 . 62 LYS HA H 4.1230 . 1 677 . 62 LYS CB C 32.6890 . 1 678 . 62 LYS HB2 H 1.9230 . 2 679 . 62 LYS CG C 25.0900 . 1 680 . 62 LYS HG2 H 1.4820 . 2 681 . 62 LYS HG3 H 1.6030 . 2 682 . 62 LYS CD C 29.0800 . 1 683 . 62 LYS HD2 H 1.7160 . 2 684 . 62 LYS CE C 42.1600 . 1 685 . 62 LYS HE2 H 2.9990 . 2 686 . 62 LYS C C 178.3000 . 1 687 . 63 ILE N N 113.3760 . 1 688 . 63 ILE H H 7.0910 . 1 689 . 63 ILE HA H 4.3150 . 1 690 . 63 ILE CA C 60.0600 . 1 691 . 63 ILE HB H 1.6700 . 1 692 . 63 ILE CB C 39.2300 . 1 693 . 63 ILE CG1 C 26.8940 . 1 694 . 63 ILE HG12 H 0.7640 . 2 695 . 63 ILE HG13 H 0.8970 . 2 696 . 63 ILE CG2 C 18.7810 . 1 697 . 63 ILE HG2 H 0.5660 . 1 698 . 63 ILE CD1 C 13.5000 . 1 699 . 63 ILE HD1 H 0.1000 . 1 700 . 64 ILE N N 122.2370 . 1 701 . 64 ILE H H 7.0830 . 1 702 . 64 ILE CA C 63.5500 . 1 703 . 64 ILE HA H 3.2160 . 1 704 . 64 ILE CB C 37.3600 . 1 705 . 64 ILE HB H 1.2420 . 1 706 . 64 ILE CG1 C 28.1980 . 1 707 . 64 ILE HG12 H 0.9570 . 2 708 . 64 ILE HG13 H 1.0240 . 2 709 . 64 ILE CG2 C 16.7420 . 1 710 . 64 ILE HG2 H 0.7410 . 1 711 . 64 ILE CD1 C 13.9740 . 1 712 . 64 ILE HD1 H 0.6041 . 1 713 . 64 ILE C C 176.5390 . 1 714 . 65 ASP N N 118.9530 . 1 715 . 65 ASP H H 8.1890 . 1 716 . 65 ASP CA C 56.6540 . 1 717 . 65 ASP HA H 4.4330 . 1 718 . 65 ASP CB C 39.4830 . 1 719 . 65 ASP HB2 H 2.7200 . 2 720 . 65 ASP C C 177.5370 . 1 721 . 66 THR N N 110.7540 . 1 722 . 66 THR H H 7.7040 . 1 723 . 66 THR CA C 62.7200 . 1 724 . 66 THR HA H 4.3240 . 1 725 . 66 THR CB C 69.9810 . 1 726 . 66 THR HB H 4.3240 . 1 727 . 66 THR CG2 C 21.5360 . 1 728 . 66 THR HG2 H 1.1720 . 1 729 . 66 THR C C 175.3340 . 1 730 . 67 LEU N N 121.9940 . 1 731 . 67 LEU H H 7.3950 . 1 732 . 67 LEU CA C 55.8260 . 1 733 . 67 LEU HA H 4.1760 . 1 734 . 67 LEU CB C 42.5090 . 1 735 . 67 LEU HB2 H 1.5910 . 2 736 . 67 LEU HB3 H 1.4220 . 2 737 . 67 LEU CG C 26.1900 . 1 738 . 67 LEU HG H 0.4940 . 1 739 . 67 LEU CD1 C 25.8600 . 2 740 . 67 LEU HD1 H 0.5190 . 2 741 . 67 LEU CD2 C 22.7180 . 2 742 . 67 LEU HD2 H 0.6500 . 2 743 . 67 LEU C C 177.4390 . 1 744 . 68 ASP N N 118.3960 . 1 745 . 68 ASP H H 8.2260 . 1 746 . 68 ASP CA C 54.4330 . 1 747 . 68 ASP HA H 4.5830 . 1 748 . 68 ASP CB C 39.6540 . 1 749 . 68 ASP HB2 H 2.7350 . 2 750 . 68 ASP C C 175.8200 . 1 751 . 69 ALA N N 122.6160 . 1 752 . 69 ALA H H 7.8050 . 1 753 . 69 ALA CA C 53.0580 . 1 754 . 69 ALA HA H 4.3830 . 1 755 . 69 ALA CB C 19.8400 . 1 756 . 69 ALA HB H 1.3600 . 1 757 . 69 ALA C C 177.5120 . 1 758 . 70 ILE N N 118.4650 . 1 759 . 70 ILE H H 7.8870 . 1 760 . 70 ILE CA C 61.2460 . 1 761 . 70 ILE HA H 4.1900 . 1 762 . 70 ILE CB C 39.1640 . 1 763 . 70 ILE HB H 1.8560 . 1 764 . 70 ILE CG1 C 27.3260 . 1 765 . 70 ILE HG12 H 1.4850 . 2 766 . 70 ILE HG13 H 1.1910 . 2 767 . 70 ILE CG2 C 17.4200 . 1 768 . 70 ILE HG2 H 0.9240 . 1 769 . 70 ILE CD1 C 12.9690 . 1 770 . 70 ILE HD1 H 0.8280 . 1 771 . 70 ILE C C 175.6290 . 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'Excisionase from transposon Tn916' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 13 GLU H 13 GLU HA 11.2 . . 0.5 2 3JHNHA 14 ARG H 14 ARG HA 6.9 . . 0.5 3 3JHNHA 17 LEU H 17 LEU HA 9.6 . . 0.5 4 3JHNHA 18 THR H 18 THR HA 6.9 . . 0.5 5 3JHNHA 20 GLU H 20 GLU HA 5.2 . . 0.5 6 3JHNHA 21 GLU H 21 GLU HA 4.7 . . 0.5 7 3JHNHA 22 ALA H 22 ALA HA 4.8 . . 0.5 8 3JHNHA 23 SER H 23 SER HA 3.7 . . 0.5 9 3JHNHA 24 LYS H 24 LYS HA 5.3 . . 0.5 10 3JHNHA 25 TYR H 25 TYR HA 4.7 . . 0.5 11 3JHNHA 26 PHE H 26 PHE HA 8.0 . . 0.5 12 3JHNHA 30 GLU H 30 GLU HA 2.9 . . 0.5 13 3JHNHA 31 ASN H 31 ASN HA 4.6 . . 0.5 14 3JHNHA 32 LYS H 32 LYS HA 5.7 . . 0.5 15 3JHNHA 36 LEU H 36 LEU HA 4.7 . . 0.5 16 3JHNHA 39 GLU H 39 GLU HA 7.4 . . 0.5 17 3JHNHA 40 ASN H 40 ASN HA 9.9 . . 0.5 18 3JHNHA 41 LYS H 41 LYS HA 2.0 . . 0.5 19 3JHNHA 42 ASN H 42 ASN HA 9.2 . . 0.5 20 3JHNHA 43 ALA H 43 ALA HA 3.6 . . 0.5 21 3JHNHA 44 ASN H 44 ASN HA 5.3 . . 0.5 22 3JHNHA 45 TRP H 45 TRP HA 8.7 . . 0.5 23 3JHNHA 46 LEU H 46 LEU HA 9.1 . . 0.5 24 3JHNHA 47 ILE H 47 ILE HA 8.7 . . 0.5 25 3JHNHA 51 ASN H 51 ASN HA 8.9 . . 0.5 26 3JHNHA 53 ILE H 53 ILE HA 7.3 . . 0.5 27 3JHNHA 54 GLN H 54 GLN HA 10.1 . . 0.5 28 3JHNHA 55 ILE H 55 ILE HA 8.7 . . 0.5 29 3JHNHA 56 LYS H 56 LYS HA 7.0 . . 0.5 30 3JHNHA 62 LYS H 62 LYS HA 6.5 . . 0.5 31 3JHNHA 66 THR H 66 THR HA 7.7 . . 0.5 32 3JHNHA 67 LEU H 67 LEU HA 6.7 . . 0.5 stop_ save_