data_5060 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, 13C NMR Assignments of TM006 Protein from Thermotoga maritima ; _BMRB_accession_number 5060 _BMRB_flat_file_name bmr5060.str _Entry_type original _Submission_date 2001-06-15 _Accession_date 2001-06-18 _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 Denisov Alexei Y. . 2 Finak Grzegorz . . 3 Gehring Kalle . . 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" 363 "13C chemical shifts" 253 "15N chemical shifts" 81 "coupling constants" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-02-20 original author . stop_ _Original_release_date 2002-02-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'An NMR approach to structural proteomics' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yee Adelinda . . 2 Chang Xiaoqing . . 3 Pineda-Lucena Antonio . . 4 Wu Bin . . 5 Semesi Anthony . . 6 Le Brian . . 7 Ramelot Theresa . . 8 Lee Gregory M. . 9 Bhattacharyya Sudeepa . . 10 Gutierrez Pablo . . 11 Denisov Alexei . . 12 Lee Chang-Hun . . 13 Cort John R. . 14 Kozlov Guennadi . . 15 Liao Jack . . 16 Finak Grzegorz . . 17 Chen Limin . . 18 Wishart David . . 19 Lee Weontae . . 20 McIntosh Lawrence P. . 21 Gehring Kalle . . 22 Kennedy Michael A. . 23 Edwards Aled M. . 24 Arrowsmith Cheryl H. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 99 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1825 _Page_last 1830 _Year 2002 _Details . loop_ _Keyword NMR protein structure stop_ save_ ################################## # Molecular system description # ################################## save_system_TM006 _Saveframe_category molecular_system _Mol_system_name 'TM006 protein from Thermotoga maritima' _Abbreviation_common TM006 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TM006 $TM006 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TM006 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'TM006 protein from Thermotoga maritima' _Name_variant 'TM0983 protein' _Abbreviation_common TM006 _Molecular_mass 11200 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; GSSHHHHHHSSGLVPRGSHM AKYQVTKTLDVRGEVCPVPD VETKRALQNMKPGEILEVWI DYPMSKERIPETVKKLGHEV LEIEEVGPSEWKIYIKVK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 SER 11 SER 12 GLY 13 LEU 14 VAL 15 PRO 16 ARG 17 GLY 18 SER 19 HIS 20 MET 21 ALA 22 LYS 23 TYR 24 GLN 25 VAL 26 THR 27 LYS 28 THR 29 LEU 30 ASP 31 VAL 32 ARG 33 GLY 34 GLU 35 VAL 36 CYS 37 PRO 38 VAL 39 PRO 40 ASP 41 VAL 42 GLU 43 THR 44 LYS 45 ARG 46 ALA 47 LEU 48 GLN 49 ASN 50 MET 51 LYS 52 PRO 53 GLY 54 GLU 55 ILE 56 LEU 57 GLU 58 VAL 59 TRP 60 ILE 61 ASP 62 TYR 63 PRO 64 MET 65 SER 66 LYS 67 GLU 68 ARG 69 ILE 70 PRO 71 GLU 72 THR 73 VAL 74 LYS 75 LYS 76 LEU 77 GLY 78 HIS 79 GLU 80 VAL 81 LEU 82 GLU 83 ILE 84 GLU 85 GLU 86 VAL 87 GLY 88 PRO 89 SER 90 GLU 91 TRP 92 LYS 93 ILE 94 TYR 95 ILE 96 LYS 97 VAL 98 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1JDQ "Solution Structure Of Tm006 Protein From Thermotoga Maritima" 100.00 98 100.00 100.00 3.62e-63 GB AAD36062 "conserved hypothetical protein [Thermotoga maritima MSB8]" 80.61 79 100.00 100.00 3.31e-48 GB ABQ47759 "SirA family protein [Thermotoga petrophila RKU-1]" 80.61 79 100.00 100.00 3.31e-48 GB ACB10143 "SirA family protein [Thermotoga sp. RQ2]" 80.61 79 100.00 100.00 3.31e-48 GB ACM23771 "Hypothetical Protein CTN_1595 [Thermotoga neapolitana DSM 4359]" 82.65 82 97.53 97.53 2.60e-48 GB ADA67833 "SirA family protein [Thermotoga naphthophila RKU-10]" 80.61 79 100.00 100.00 3.31e-48 REF NP_228791 "hypothetical protein TM0983 [Thermotoga maritima MSB8]" 80.61 79 100.00 100.00 3.31e-48 REF WP_004080581 "MULTISPECIES: hypothetical protein [Thermotoga]" 80.61 79 100.00 100.00 3.31e-48 REF WP_013932246 "hypothetical protein [Thermotoga thermarum]" 80.61 79 97.47 100.00 1.01e-46 REF WP_015920041 "hypothetical protein [Thermotoga neapolitana]" 82.65 82 97.53 97.53 2.60e-48 REF YP_001245335 "SirA family protein [Thermotoga petrophila RKU-1]" 80.61 79 100.00 100.00 3.31e-48 SP Q9X078 "RecName: Full=UPF0033 protein TM_0983 [Thermotoga maritima MSB8]" 80.61 79 100.00 100.00 3.31e-48 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TM006 'Thermotoga maritima' 2336 Eubacteria . Thermotoga maritima 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 $TM006 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TM006 2 mM '[U-99% 13C; U-99% 15N]' H20 90 % . D20 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TM006 2 mM '[U-99% 15N]' H20 90 % . D20 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TM006 5 mM . H20 90 % . D20 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.1 loop_ _Task 'data collection' 'data processing' stop_ _Details Bruker save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'data analysis' stop_ _Details 'Bartels et al.' save_ save_ARIA _Saveframe_category software _Name ARIA _Version 14.5.98 loop_ _Task 'data analysis' stop_ _Details 'Nilges et al.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_3D_CBCA(CO)HN_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)HN' _Sample_label . save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label . save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_3D_15N-HMQC-NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-HMQC-NOESY' _Sample_label . save_ save_3D_15N-HMQC-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-HMQC-TOCSY' _Sample_label . save_ save_2D_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_15N-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-HSQC' _Sample_label . save_ save_2D_13C-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)HN' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-HMQC-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-HMQC-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.2 n/a temperature 310 1 K 'ionic strength' 0.15 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details ; We investigate the solution structure of our protein with all 98 residues, but first 20 residues in protein sequence are not part of original TM006 protein sequence and they were added for the protein purification and better solubility in our buffer solution (like the HIS-tag). These 20 residues are not folded in the protein structure and even some of them are not visible in 2D or 3D NMR spectra. ; loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)HN' '3D HNCO' '3D HN(CA)CO' '3D HNHA' '3D 15N-HMQC-NOESY' '3D 15N-HMQC-TOCSY' '2D NOESY' '2D TOCSY' '2D 15N-HSQC' '2D 13C-HSQC' stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name TM006 _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 . 12 GLY N N 110.3 0.25 1 2 . 12 GLY H H 8.36 0.01 1 3 . 12 GLY CA C 44.5 0.20 1 4 . 12 GLY HA2 H 3.95 0.01 2 5 . 12 GLY HA3 H 3.93 0.01 2 6 . 12 GLY C C 173.7 0.20 1 7 . 13 LEU N N 121.4 0.25 1 8 . 13 LEU H H 7.98 0.01 1 9 . 13 LEU CA C 53.9 0.20 1 10 . 13 LEU HA H 4.34 0.01 1 11 . 13 LEU CB C 41.6 0.20 1 12 . 13 LEU HB2 H 1.56 0.01 2 13 . 13 LEU HD1 H 0.83 0.01 2 14 . 13 LEU HD2 H 0.87 0.01 2 15 . 13 LEU C C 177.0 0.20 1 16 . 14 VAL N N 122.2 0.25 1 17 . 14 VAL H H 8.00 0.01 1 18 . 14 VAL CA C 58.6 0.20 1 19 . 14 VAL HA H 4.33 0.01 1 20 . 14 VAL CB C 31.8 0.20 1 21 . 14 VAL HB H 2.04 0.01 1 22 . 14 VAL HG1 H 0.95 0.01 2 23 . 14 VAL HG2 H 0.90 0.01 2 24 . 14 VAL C C 174.3 0.20 1 25 . 15 PRO CA C 62.2 0.20 1 26 . 15 PRO CB C 31.4 0.20 1 27 . 15 PRO C C 176.8 0.20 1 28 . 16 ARG N N 121.6 0.25 1 29 . 16 ARG H H 8.37 0.01 1 30 . 16 ARG CA C 55.4 0.20 1 31 . 16 ARG HA H 4.30 0.01 1 32 . 16 ARG CB C 29.9 0.20 1 33 . 16 ARG HB2 H 1.85 0.01 2 34 . 16 ARG HB3 H 1.79 0.01 2 35 . 16 ARG HG2 H 1.70 0.01 2 36 . 16 ARG HG3 H 1.65 0.01 2 37 . 16 ARG HD2 H 3.19 0.01 2 38 . 16 ARG C C 176.9 0.20 1 39 . 17 GLY N N 109.9 0.25 1 40 . 17 GLY H H 8.39 0.01 1 41 . 17 GLY CA C 44.4 0.20 1 42 . 17 GLY HA2 H 3.97 0.01 1 43 . 17 GLY HA3 H 3.97 0.01 1 44 . 17 GLY C C 174.1 0.20 1 45 . 18 SER N N 115.3 0.25 1 46 . 18 SER H H 8.16 0.01 1 47 . 18 SER CA C 57.7 0.20 1 48 . 18 SER HA H 4.39 0.01 1 49 . 18 SER CB C 63.0 0.20 1 50 . 18 SER HB2 H 3.81 0.01 2 51 . 18 SER HB3 H 3.79 0.01 2 52 . 18 SER C C 174.5 0.20 1 53 . 19 HIS CA C 55.2 0.20 1 54 . 19 HIS CB C 28.8 0.20 1 55 . 19 HIS C C 174.5 0.20 1 56 . 20 MET N N 121.3 0.25 1 57 . 20 MET H H 8.12 0.01 1 58 . 20 MET CA C 54.4 0.20 1 59 . 20 MET HA H 4.37 0.01 1 60 . 20 MET CB C 32.1 0.20 1 61 . 20 MET C C 175.5 0.20 1 62 . 21 ALA N N 125.3 0.25 1 63 . 21 ALA H H 8.14 0.01 1 64 . 21 ALA CA C 51.4 0.20 1 65 . 21 ALA HA H 4.23 0.01 1 66 . 21 ALA CB C 18.6 0.20 1 67 . 21 ALA HB H 1.34 0.01 1 68 . 21 ALA C C 177.4 0.20 1 69 . 22 LYS N N 120.5 0.25 1 70 . 22 LYS H H 8.11 0.01 1 71 . 22 LYS CA C 56.5 0.20 1 72 . 22 LYS HA H 3.79 0.01 1 73 . 22 LYS CB C 32.3 0.20 1 74 . 22 LYS HB2 H 1.41 0.01 2 75 . 22 LYS HB3 H 1.23 0.01 2 76 . 22 LYS HG2 H 0.80 0.01 2 77 . 22 LYS HD2 H 0.96 0.01 2 78 . 22 LYS HE2 H 2.75 0.01 2 79 . 22 LYS C C 175.6 0.20 1 80 . 23 TYR N N 115.1 0.25 1 81 . 23 TYR H H 7.30 0.01 1 82 . 23 TYR CA C 54.9 0.20 1 83 . 23 TYR HA H 4.54 0.01 1 84 . 23 TYR CB C 40.2 0.20 1 85 . 23 TYR HB2 H 2.81 0.01 2 86 . 23 TYR HB3 H 2.21 0.01 2 87 . 23 TYR C C 175.0 0.20 1 88 . 24 GLN N N 122.4 0.25 1 89 . 24 GLN H H 8.59 0.01 1 90 . 24 GLN CA C 53.8 0.20 1 91 . 24 GLN HA H 4.39 0.01 1 92 . 24 GLN CB C 26.6 0.20 1 93 . 24 GLN HB2 H 2.06 0.01 2 94 . 24 GLN HB3 H 1.95 0.01 2 95 . 24 GLN HG2 H 2.26 0.01 1 96 . 24 GLN HG3 H 2.26 0.01 1 97 . 24 GLN C C 174.6 0.20 1 98 . 25 VAL N N 124.7 0.25 1 99 . 25 VAL H H 7.94 0.01 1 100 . 25 VAL CA C 63.0 0.20 1 101 . 25 VAL HA H 3.67 0.01 1 102 . 25 VAL CB C 32.3 0.20 1 103 . 25 VAL HB H 2.02 0.01 1 104 . 25 VAL HG1 H 1.09 0.01 2 105 . 25 VAL HG2 H 0.95 0.01 2 106 . 25 VAL C C 176.6 0.20 1 107 . 26 THR N N 124.2 0.25 1 108 . 26 THR H H 9.31 0.01 1 109 . 26 THR CA C 64.0 0.20 1 110 . 26 THR HA H 4.32 0.01 1 111 . 26 THR CB C 68.4 0.20 1 112 . 26 THR HB H 4.02 0.01 1 113 . 26 THR HG2 H 1.28 0.01 1 114 . 26 THR C C 174.2 0.20 1 115 . 27 LYS N N 121.1 0.25 1 116 . 27 LYS H H 7.72 0.01 1 117 . 27 LYS CA C 54.3 0.20 1 118 . 27 LYS HA H 4.66 0.01 1 119 . 27 LYS CB C 35.9 0.20 1 120 . 27 LYS HB2 H 1.74 0.01 2 121 . 27 LYS HB3 H 1.62 0.01 2 122 . 27 LYS HG2 H 1.23 0.01 2 123 . 27 LYS HD2 H 1.46 0.01 2 124 . 27 LYS C C 173.0 0.20 1 125 . 28 THR N N 119.9 0.25 1 126 . 28 THR H H 8.55 0.01 1 127 . 28 THR CA C 60.5 0.20 1 128 . 28 THR HA H 5.21 0.01 1 129 . 28 THR CB C 69.9 0.20 1 130 . 28 THR HB H 3.93 0.01 1 131 . 28 THR HG2 H 1.14 0.01 1 132 . 28 THR C C 173.1 0.20 1 133 . 29 LEU N N 128.8 0.25 1 134 . 29 LEU H H 9.40 0.01 1 135 . 29 LEU CA C 52.7 0.20 1 136 . 29 LEU HA H 4.65 0.01 1 137 . 29 LEU CB C 44.4 0.20 1 138 . 29 LEU HB2 H 1.93 0.01 2 139 . 29 LEU HB3 H 1.88 0.01 2 140 . 29 LEU HG H 1.47 0.01 2 141 . 29 LEU HD1 H 1.20 0.01 2 142 . 29 LEU HD2 H 0.86 0.01 2 143 . 29 LEU C C 173.1 0.20 1 144 . 30 ASP N N 127.4 0.25 1 145 . 30 ASP H H 9.10 0.01 1 146 . 30 ASP CA C 52.1 0.20 1 147 . 30 ASP HA H 5.26 0.01 1 148 . 30 ASP CB C 39.5 0.20 1 149 . 30 ASP HB2 H 3.04 0.01 2 150 . 30 ASP HB3 H 2.48 0.01 2 151 . 30 ASP C C 176.5 0.20 1 152 . 31 VAL N N 118.0 0.25 1 153 . 31 VAL H H 8.52 0.01 1 154 . 31 VAL CA C 58.1 0.20 1 155 . 31 VAL HA H 4.68 0.01 1 156 . 31 VAL CB C 29.8 0.20 1 157 . 31 VAL HG1 H 0.83 0.01 2 158 . 31 VAL C C 176.6 0.20 1 159 . 32 ARG N N 123.4 0.25 1 160 . 32 ARG H H 7.83 0.01 1 161 . 32 ARG CA C 57.7 0.20 1 162 . 32 ARG HA H 4.07 0.01 1 163 . 32 ARG CB C 29.4 0.20 1 164 . 32 ARG C C 177.7 0.20 1 165 . 33 GLY N N 114.4 0.25 1 166 . 33 GLY H H 10.73 0.01 1 167 . 33 GLY CA C 44.6 0.20 1 168 . 33 GLY HA2 H 4.10 0.01 2 169 . 33 GLY HA3 H 3.71 0.01 2 170 . 33 GLY C C 174.0 0.20 1 171 . 34 GLU N N 116.5 0.25 1 172 . 34 GLU H H 7.25 0.01 1 173 . 34 GLU CA C 52.8 0.20 1 174 . 34 GLU HA H 4.67 0.01 1 175 . 34 GLU CB C 29.6 0.20 1 176 . 34 GLU HB2 H 1.80 0.01 2 177 . 34 GLU HG2 H 2.03 0.01 2 178 . 34 GLU C C 176.2 0.20 1 179 . 35 VAL N N 114.3 0.25 1 180 . 35 VAL H H 8.76 0.01 1 181 . 35 VAL CA C 57.7 0.20 1 182 . 35 VAL HA H 3.91 0.01 1 183 . 35 VAL CB C 33.5 0.20 1 184 . 35 VAL HB H 1.37 0.01 1 185 . 35 VAL HG1 H 0.71 0.01 2 186 . 35 VAL HG2 H 0.42 0.01 2 187 . 35 VAL C C 175.3 0.20 1 188 . 36 CYS N N 118.0 0.25 1 189 . 36 CYS H H 6.57 0.01 1 190 . 36 CYS CA C 51.2 0.20 1 191 . 36 CYS HA H 4.59 0.01 1 192 . 36 CYS CB C 33.5 0.20 1 193 . 36 CYS C C 173.8 0.20 1 194 . 37 PRO CA C 63.3 0.20 1 195 . 37 PRO CB C 33.2 0.20 1 196 . 37 PRO C C 175.6 0.20 1 197 . 38 VAL N N 123.6 0.25 1 198 . 38 VAL H H 8.41 0.01 1 199 . 38 VAL CA C 67.9 0.20 1 200 . 38 VAL HA H 3.75 0.01 1 201 . 38 VAL CB C 29.3 0.20 1 202 . 38 VAL HB H 2.34 0.01 1 203 . 38 VAL HG1 H 1.18 0.01 2 204 . 38 VAL HG2 H 0.91 0.01 2 205 . 38 VAL C C 174.5 0.20 1 206 . 39 PRO CA C 66.2 0.20 1 207 . 39 PRO CB C 31.4 0.20 1 208 . 39 PRO C C 178.1 0.20 1 209 . 40 ASP N N 119.4 0.25 1 210 . 40 ASP H H 7.67 0.01 1 211 . 40 ASP CA C 57.2 0.20 1 212 . 40 ASP HA H 4.28 0.01 1 213 . 40 ASP CB C 41.6 0.20 1 214 . 40 ASP HB2 H 2.69 0.01 2 215 . 40 ASP C C 177.8 0.20 1 216 . 41 VAL N N 119.6 0.25 1 217 . 41 VAL H H 8.29 0.01 1 218 . 41 VAL CA C 66.0 0.20 1 219 . 41 VAL HA H 3.52 0.01 1 220 . 41 VAL CB C 31.5 0.20 1 221 . 41 VAL HB H 2.15 0.01 1 222 . 41 VAL HG1 H 1.09 0.01 2 223 . 41 VAL HG2 H 0.91 0.01 2 224 . 41 VAL C C 179.9 0.20 1 225 . 42 GLU N N 117.2 0.25 1 226 . 42 GLU H H 9.01 0.01 1 227 . 42 GLU CA C 57.5 0.20 1 228 . 42 GLU HA H 4.13 0.01 1 229 . 42 GLU CB C 28.3 0.20 1 230 . 42 GLU HB2 H 1.82 0.01 2 231 . 42 GLU HG2 H 2.15 0.01 2 232 . 42 GLU C C 179.7 0.20 1 233 . 43 THR N N 120.5 0.25 1 234 . 43 THR H H 8.02 0.01 1 235 . 43 THR CA C 68.3 0.20 1 236 . 43 THR HA H 3.54 0.01 1 237 . 43 THR CB C 66.4 0.20 1 238 . 43 THR HB H 4.25 0.01 1 239 . 43 THR HG2 H 0.86 0.01 1 240 . 43 THR C C 175.5 0.20 1 241 . 44 LYS N N 120.1 0.25 1 242 . 44 LYS H H 7.85 0.01 1 243 . 44 LYS HA H 3.64 0.01 1 244 . 44 LYS CB C 31.3 0.20 1 245 . 44 LYS HB2 H 1.90 0.01 2 246 . 44 LYS HG2 H 0.87 0.01 2 247 . 44 LYS HD2 H 1.26 0.01 2 248 . 44 LYS C C 178.8 0.20 1 249 . 45 ARG N N 117.8 0.25 1 250 . 45 ARG H H 7.93 0.01 1 251 . 45 ARG CA C 58.4 0.20 1 252 . 45 ARG HA H 3.95 0.01 1 253 . 45 ARG CB C 29.5 0.20 1 254 . 45 ARG HB2 H 1.82 0.01 2 255 . 45 ARG HG2 H 1.54 0.01 2 256 . 45 ARG HD2 H 3.17 0.01 2 257 . 45 ARG C C 178.7 0.20 1 258 . 46 ALA N N 120.9 0.25 1 259 . 46 ALA H H 8.02 0.01 1 260 . 46 ALA CA C 53.7 0.20 1 261 . 46 ALA HA H 4.07 0.01 1 262 . 46 ALA CB C 18.1 0.20 1 263 . 46 ALA HB H 1.44 0.01 1 264 . 46 ALA C C 180.2 0.20 1 265 . 47 LEU N N 115.9 0.25 1 266 . 47 LEU H H 7.91 0.01 1 267 . 47 LEU CA C 56.4 0.20 1 268 . 47 LEU HA H 3.85 0.01 1 269 . 47 LEU CB C 41.6 0.20 1 270 . 47 LEU HB2 H 1.76 0.01 2 271 . 47 LEU HG H 1.15 0.01 2 272 . 47 LEU HD1 H 0.67 0.01 2 273 . 47 LEU HD2 H 0.52 0.01 2 274 . 47 LEU C C 179.3 0.20 1 275 . 48 GLN N N 115.9 0.25 1 276 . 48 GLN H H 7.43 0.01 1 277 . 48 GLN CA C 57.6 0.20 1 278 . 48 GLN HA H 4.07 0.01 1 279 . 48 GLN CB C 27.9 0.20 1 280 . 48 GLN HB2 H 2.21 0.01 2 281 . 48 GLN HB3 H 2.11 0.01 2 282 . 48 GLN HG2 H 2.53 0.01 2 283 . 48 GLN C C 176.3 0.20 1 284 . 49 ASN N N 114.2 0.25 1 285 . 49 ASN H H 7.52 0.01 1 286 . 49 ASN CA C 51.7 0.20 1 287 . 49 ASN HA H 4.97 0.01 1 288 . 49 ASN CB C 38.7 0.20 1 289 . 49 ASN HB2 H 2.99 0.01 2 290 . 49 ASN HB3 H 2.76 0.01 2 291 . 49 ASN C C 174.9 0.20 1 292 . 50 MET N N 119.5 0.25 1 293 . 50 MET H H 7.24 0.01 1 294 . 50 MET CA C 55.1 0.20 1 295 . 50 MET HA H 4.47 0.01 1 296 . 50 MET CB C 35.7 0.20 1 297 . 50 MET HB2 H 2.47 0.01 2 298 . 50 MET HB3 H 2.43 0.01 2 299 . 50 MET HG2 H 2.90 0.01 2 300 . 50 MET HE H 1.82 0.01 1 301 . 50 MET C C 174.6 0.20 1 302 . 51 LYS N N 121.4 0.25 1 303 . 51 LYS H H 8.51 0.01 1 304 . 51 LYS CA C 52.1 0.20 1 305 . 51 LYS HA H 4.70 0.01 1 306 . 51 LYS CB C 31.9 0.20 1 307 . 51 LYS HB2 H 1.81 0.01 2 308 . 51 LYS HB3 H 1.65 0.01 2 309 . 51 LYS HG2 H 1.39 0.01 2 310 . 51 LYS HD2 H 1.49 0.01 2 311 . 51 LYS HE2 H 3.00 0.01 2 312 . 51 LYS C C 173.3 0.20 1 313 . 52 PRO CA C 63.2 0.20 1 314 . 52 PRO CB C 31.0 0.20 1 315 . 52 PRO C C 177.6 0.20 1 316 . 53 GLY N N 113.8 0.25 1 317 . 53 GLY H H 9.31 0.01 1 318 . 53 GLY CA C 44.0 0.20 1 319 . 53 GLY HA2 H 4.43 0.01 2 320 . 53 GLY HA3 H 3.44 0.01 2 321 . 53 GLY C C 174.8 0.20 1 322 . 54 GLU N N 120.5 0.25 1 323 . 54 GLU H H 7.97 0.01 1 324 . 54 GLU CA C 56.5 0.20 1 325 . 54 GLU HA H 4.12 0.01 1 326 . 54 GLU CB C 30.5 0.20 1 327 . 54 GLU HB2 H 1.91 0.01 2 328 . 54 GLU HB3 H 1.53 0.01 2 329 . 54 GLU HG2 H 2.37 0.01 2 330 . 54 GLU HG3 H 2.21 0.01 2 331 . 54 GLU C C 174.5 0.20 1 332 . 55 ILE N N 116.9 0.25 1 333 . 55 ILE H H 8.01 0.01 1 334 . 55 ILE CA C 58.4 0.20 1 335 . 55 ILE HA H 5.31 0.01 1 336 . 55 ILE CB C 40.0 0.20 1 337 . 55 ILE HB H 1.93 0.01 2 338 . 55 ILE HG2 H 0.82 0.01 1 339 . 55 ILE HD1 H 0.71 0.01 1 340 . 55 ILE C C 175.2 0.20 1 341 . 56 LEU N N 131.1 0.25 1 342 . 56 LEU H H 9.33 0.01 1 343 . 56 LEU CA C 51.4 0.20 1 344 . 56 LEU HA H 5.04 0.01 1 345 . 56 LEU CB C 44.5 0.20 1 346 . 56 LEU HB2 H 1.67 0.01 2 347 . 56 LEU HG H 1.32 0.01 2 348 . 56 LEU HD1 H 1.11 0.01 2 349 . 56 LEU HD2 H 0.73 0.01 2 350 . 56 LEU C C 173.8 0.20 1 351 . 57 GLU N N 128.2 0.25 1 352 . 57 GLU H H 8.67 0.01 1 353 . 57 GLU CA C 53.0 0.20 1 354 . 57 GLU HA H 4.83 0.01 1 355 . 57 GLU CB C 32.8 0.20 1 356 . 57 GLU HB2 H 1.64 0.01 2 357 . 57 GLU HB3 H 1.49 0.01 2 358 . 57 GLU HG2 H 2.18 0.01 2 359 . 57 GLU HG3 H 1.85 0.01 2 360 . 57 GLU C C 173.9 0.20 1 361 . 58 VAL N N 127.6 0.25 1 362 . 58 VAL H H 9.24 0.01 1 363 . 58 VAL CA C 60.4 0.20 1 364 . 58 VAL HA H 5.02 0.01 1 365 . 58 VAL CB C 33.1 0.20 1 366 . 58 VAL HB H 1.93 0.01 1 367 . 58 VAL HG1 H 0.92 0.01 2 368 . 58 VAL HG2 H 0.91 0.01 2 369 . 58 VAL C C 174.2 0.20 1 370 . 59 TRP N N 132.0 0.25 1 371 . 59 TRP H H 9.21 0.01 1 372 . 59 TRP CA C 53.8 0.20 1 373 . 59 TRP HA H 5.67 0.01 1 374 . 59 TRP CB C 30.9 0.20 1 375 . 59 TRP NE1 N 129.2 0.25 1 376 . 59 TRP HD1 H 7.09 0.01 1 377 . 59 TRP HE1 H 10.81 0.01 1 378 . 59 TRP HZ2 H 7.43 0.01 1 379 . 59 TRP C C 175.0 0.20 1 380 . 60 ILE N N 115.3 0.25 1 381 . 60 ILE H H 9.12 0.01 1 382 . 60 ILE CA C 58.6 0.20 1 383 . 60 ILE HA H 4.71 0.01 1 384 . 60 ILE CB C 44.2 0.20 1 385 . 60 ILE HB H 2.08 0.01 2 386 . 60 ILE HG2 H 1.00 0.01 1 387 . 60 ILE C C 175.2 0.20 1 388 . 61 ASP N N 118.7 0.25 1 389 . 61 ASP H H 8.89 0.01 1 390 . 61 ASP CA C 52.6 0.20 1 391 . 61 ASP HA H 5.43 0.01 1 392 . 61 ASP CB C 40.2 0.20 1 393 . 61 ASP HB2 H 2.44 0.01 2 394 . 61 ASP HB3 H 2.39 0.01 2 395 . 61 ASP C C 174.4 0.20 1 396 . 62 TYR N N 120.3 0.25 1 397 . 62 TYR CA C 52.7 0.20 1 398 . 62 TYR HA H 5.69 0.01 1 399 . 62 TYR CB C 39.2 0.20 1 400 . 62 TYR HB2 H 3.49 0.01 2 401 . 62 TYR C C 175.8 0.20 1 402 . 63 PRO CA C 65.2 0.20 1 403 . 63 PRO CB C 30.9 0.20 1 404 . 63 PRO C C 179.2 0.20 1 405 . 64 MET N N 114.0 0.25 1 406 . 64 MET H H 7.02 0.01 1 407 . 64 MET CA C 57.1 0.20 1 408 . 64 MET HA H 4.18 0.01 1 409 . 64 MET CB C 31.1 0.20 1 410 . 64 MET HB2 H 2.11 0.01 2 411 . 64 MET HB3 H 1.97 0.01 2 412 . 64 MET HG2 H 2.62 0.01 2 413 . 64 MET C C 178.9 0.20 1 414 . 65 SER N N 115.9 0.25 1 415 . 65 SER H H 7.81 0.01 1 416 . 65 SER CA C 61.9 0.20 1 417 . 65 SER HA H 4.44 0.01 1 418 . 65 SER CB C 61.9 0.20 1 419 . 65 SER HB2 H 4.21 0.01 2 420 . 65 SER HB3 H 3.93 0.01 2 421 . 65 SER C C 175.2 0.20 1 422 . 66 LYS N N 120.7 0.25 1 423 . 66 LYS H H 7.07 0.01 1 424 . 66 LYS CA C 58.0 0.20 1 425 . 66 LYS HA H 3.40 0.01 1 426 . 66 LYS CB C 30.4 0.20 1 427 . 66 LYS HB2 H 1.14 0.01 2 428 . 66 LYS C C 175.7 0.20 1 429 . 67 GLU N N 113.2 0.25 1 430 . 67 GLU H H 6.84 0.01 1 431 . 67 GLU CA C 56.0 0.20 1 432 . 67 GLU HA H 4.17 0.01 1 433 . 67 GLU CB C 29.1 0.20 1 434 . 67 GLU HB2 H 2.06 0.01 2 435 . 67 GLU HB3 H 1.97 0.01 2 436 . 67 GLU HG2 H 2.21 0.01 2 437 . 67 GLU HG3 H 2.11 0.01 2 438 . 67 GLU C C 178.9 0.20 1 439 . 68 ARG N N 118.8 0.25 1 440 . 68 ARG H H 7.82 0.01 1 441 . 68 ARG CA C 57.9 0.20 1 442 . 68 ARG HA H 4.17 0.01 1 443 . 68 ARG CB C 30.8 0.20 1 444 . 68 ARG HB2 H 2.00 0.01 2 445 . 68 ARG HB3 H 1.94 0.01 2 446 . 68 ARG HG2 H 1.73 0.01 2 447 . 68 ARG HG3 H 1.69 0.01 2 448 . 68 ARG HD2 H 3.23 0.01 2 449 . 68 ARG C C 178.3 0.20 1 450 . 69 ILE N N 117.4 0.25 1 451 . 69 ILE H H 8.23 0.01 1 452 . 69 ILE CA C 65.7 0.20 1 453 . 69 ILE HA H 4.01 0.01 1 454 . 69 ILE CB C 38.0 0.20 1 455 . 69 ILE HB H 1.91 0.01 2 456 . 69 ILE HG2 H 1.15 0.01 1 457 . 69 ILE HD1 H 0.75 0.01 1 458 . 69 ILE C C 175.6 0.20 1 459 . 70 PRO CA C 65.8 0.20 1 460 . 70 PRO CB C 30.3 0.20 1 461 . 70 PRO C C 177.8 0.20 1 462 . 71 GLU N N 115.5 0.25 1 463 . 71 GLU H H 6.88 0.01 1 464 . 71 GLU CA C 58.1 0.20 1 465 . 71 GLU HA H 4.07 0.01 1 466 . 71 GLU CB C 28.5 0.20 1 467 . 71 GLU HB2 H 2.23 0.01 2 468 . 71 GLU HB3 H 2.16 0.01 2 469 . 71 GLU HG2 H 2.42 0.01 2 470 . 71 GLU HG3 H 2.37 0.01 2 471 . 71 GLU C C 178.9 0.20 1 472 . 72 THR N N 119.4 0.25 1 473 . 72 THR H H 8.20 0.01 1 474 . 72 THR CA C 65.3 0.20 1 475 . 72 THR HA H 3.82 0.01 1 476 . 72 THR CB C 67.7 0.20 1 477 . 72 THR HB H 4.45 0.01 1 478 . 72 THR HG2 H 1.11 0.01 1 479 . 72 THR C C 176.6 0.20 1 480 . 73 VAL N N 117.8 0.25 1 481 . 73 VAL H H 8.51 0.01 1 482 . 73 VAL CA C 66.1 0.20 1 483 . 73 VAL HA H 3.44 0.01 1 484 . 73 VAL CB C 29.8 0.20 1 485 . 73 VAL HB H 2.04 0.01 1 486 . 73 VAL HG1 H 0.83 0.01 2 487 . 73 VAL C C 177.5 0.20 1 488 . 74 LYS N N 119.9 0.25 1 489 . 74 LYS H H 7.87 0.01 1 490 . 74 LYS CA C 58.6 0.20 1 491 . 74 LYS HA H 4.21 0.01 1 492 . 74 LYS CB C 31.3 0.20 1 493 . 74 LYS HB2 H 1.93 0.01 2 494 . 74 LYS HG2 H 1.52 0.01 2 495 . 74 LYS HD2 H 1.66 0.01 2 496 . 74 LYS HE2 H 2.93 0.01 2 497 . 74 LYS C C 181.1 0.20 1 498 . 75 LYS N N 120.7 0.25 1 499 . 75 LYS H H 7.78 0.01 1 500 . 75 LYS CA C 58.4 0.20 1 501 . 75 LYS HA H 4.03 0.01 1 502 . 75 LYS CB C 31.4 0.20 1 503 . 75 LYS HB2 H 1.96 0.01 2 504 . 75 LYS HG2 H 1.50 0.01 2 505 . 75 LYS HD2 H 1.65 0.01 2 506 . 75 LYS HE2 H 2.95 0.01 2 507 . 75 LYS C C 178.5 0.20 1 508 . 76 LEU N N 117.0 0.25 1 509 . 76 LEU H H 7.43 0.01 1 510 . 76 LEU CA C 54.6 0.20 1 511 . 76 LEU HA H 4.19 0.01 1 512 . 76 LEU CB C 42.7 0.20 1 513 . 76 LEU HB2 H 1.88 0.01 2 514 . 76 LEU HG H 1.60 0.01 2 515 . 76 LEU HD1 H 0.89 0.01 2 516 . 76 LEU C C 176.5 0.20 1 517 . 77 GLY N N 105.1 0.25 1 518 . 77 GLY H H 7.57 0.01 1 519 . 77 GLY CA C 44.3 0.20 1 520 . 77 GLY HA2 H 3.99 0.01 2 521 . 77 GLY HA3 H 3.59 0.01 2 522 . 77 GLY C C 173.8 0.20 1 523 . 78 HIS N N 118.7 0.25 1 524 . 78 HIS H H 7.12 0.01 1 525 . 78 HIS CA C 54.0 0.20 1 526 . 78 HIS HA H 4.99 0.01 1 527 . 78 HIS CB C 30.8 0.20 1 528 . 78 HIS HB2 H 3.49 0.01 2 529 . 78 HIS HB3 H 2.47 0.01 2 530 . 78 HIS C C 173.3 0.20 1 531 . 79 GLU N N 117.8 0.25 1 532 . 79 GLU H H 8.23 0.01 1 533 . 79 GLU CA C 53.8 0.20 1 534 . 79 GLU HA H 4.71 0.01 1 535 . 79 GLU CB C 33.0 0.20 1 536 . 79 GLU HB2 H 1.93 0.01 2 537 . 79 GLU HG2 H 2.15 0.01 2 538 . 79 GLU C C 175.6 0.20 1 539 . 80 VAL N N 126.1 0.25 1 540 . 80 VAL H H 8.92 0.01 1 541 . 80 VAL CA C 61.8 0.20 1 542 . 80 VAL HA H 4.08 0.01 1 543 . 80 VAL CB C 30.4 0.20 1 544 . 80 VAL HB H 2.09 0.01 1 545 . 80 VAL HG1 H 0.76 0.01 2 546 . 80 VAL C C 176.0 0.20 1 547 . 81 LEU N N 129.9 0.25 1 548 . 81 LEU H H 9.10 0.01 1 549 . 81 LEU CA C 55.8 0.20 1 550 . 81 LEU HA H 4.17 0.01 1 551 . 81 LEU CB C 41.7 0.20 1 552 . 81 LEU HB2 H 1.36 0.01 2 553 . 81 LEU HG H 1.30 0.01 2 554 . 81 LEU HD1 H 0.76 0.01 2 555 . 81 LEU HD2 H 0.43 0.01 2 556 . 81 LEU C C 177.2 0.20 1 557 . 82 GLU N N 113.6 0.25 1 558 . 82 GLU H H 7.20 0.01 1 559 . 82 GLU CA C 55.1 0.20 1 560 . 82 GLU HA H 4.43 0.01 1 561 . 82 GLU CB C 32.0 0.20 1 562 . 82 GLU HB2 H 2.20 0.01 2 563 . 82 GLU HB3 H 1.92 0.01 2 564 . 82 GLU HG2 H 2.44 0.01 2 565 . 82 GLU HG3 H 2.36 0.01 2 566 . 82 GLU C C 173.4 0.20 1 567 . 83 ILE N N 124.2 0.25 1 568 . 83 ILE H H 8.63 0.01 1 569 . 83 ILE CA C 60.5 0.20 1 570 . 83 ILE HA H 4.81 0.01 1 571 . 83 ILE CB C 38.3 0.20 1 572 . 83 ILE HB H 1.84 0.01 2 573 . 83 ILE HG2 H 0.92 0.01 1 574 . 83 ILE HD1 H 0.77 0.01 1 575 . 83 ILE C C 174.9 0.20 1 576 . 84 GLU N N 130.7 0.25 1 577 . 84 GLU H H 9.84 0.01 1 578 . 84 GLU CA C 53.9 0.20 1 579 . 84 GLU HA H 4.77 0.01 1 580 . 84 GLU CB C 32.4 0.20 1 581 . 84 GLU HB2 H 2.01 0.01 2 582 . 84 GLU HG2 H 2.29 0.01 2 583 . 84 GLU C C 175.4 0.20 1 584 . 85 GLU N N 128.8 0.25 1 585 . 85 GLU H H 9.13 0.01 1 586 . 85 GLU CA C 55.8 0.20 1 587 . 85 GLU HA H 4.63 0.01 1 588 . 85 GLU CB C 29.5 0.20 1 589 . 85 GLU HB2 H 2.02 0.01 2 590 . 85 GLU HG2 H 2.20 0.01 2 591 . 85 GLU C C 175.9 0.20 1 592 . 86 VAL N N 125.3 0.25 1 593 . 86 VAL H H 8.39 0.01 1 594 . 86 VAL CA C 61.2 0.20 1 595 . 86 VAL HA H 4.19 0.01 1 596 . 86 VAL CB C 31.8 0.20 1 597 . 86 VAL HB H 1.88 0.01 1 598 . 86 VAL HG1 H 0.81 0.01 2 599 . 86 VAL HG2 H 0.67 0.01 2 600 . 86 VAL C C 175.4 0.20 1 601 . 87 GLY N N 109.8 0.25 1 602 . 87 GLY H H 7.92 0.01 1 603 . 87 GLY CA C 43.4 0.20 1 604 . 87 GLY HA2 H 4.11 0.01 2 605 . 87 GLY HA3 H 3.84 0.01 2 606 . 87 GLY C C 169.6 0.20 1 607 . 88 PRO CA C 63.4 0.20 1 608 . 88 PRO CB C 30.7 0.20 1 609 . 88 PRO C C 177.2 0.20 1 610 . 89 SER N N 114.7 0.25 1 611 . 89 SER H H 8.44 0.01 1 612 . 89 SER CA C 54.5 0.20 1 613 . 89 SER HA H 3.80 0.01 1 614 . 89 SER CB C 62.9 0.20 1 615 . 89 SER HB2 H 3.49 0.01 2 616 . 89 SER HB3 H 3.46 0.01 2 617 . 89 SER C C 173.0 0.20 1 618 . 90 GLU N N 116.8 0.25 1 619 . 90 GLU H H 6.17 0.01 1 620 . 90 GLU CA C 54.7 0.20 1 621 . 90 GLU HA H 4.58 0.01 1 622 . 90 GLU CB C 32.4 0.20 1 623 . 90 GLU HB2 H 1.65 0.01 2 624 . 90 GLU HB3 H 1.34 0.01 2 625 . 90 GLU HG2 H 2.21 0.01 2 626 . 90 GLU HG3 H 1.96 0.01 2 627 . 90 GLU C C 174.2 0.20 1 628 . 91 TRP N N 123.0 0.25 1 629 . 91 TRP H H 8.93 0.01 1 630 . 91 TRP CA C 56.8 0.20 1 631 . 91 TRP HA H 5.73 0.01 1 632 . 91 TRP CB C 33.1 0.20 1 633 . 91 TRP HB2 H 3.02 0.01 2 634 . 91 TRP HB3 H 2.80 0.01 2 635 . 91 TRP NE1 N 130.3 0.25 1 636 . 91 TRP HD1 H 6.86 0.01 1 637 . 91 TRP HE1 H 10.68 0.01 1 638 . 91 TRP HZ2 H 7.52 0.01 1 639 . 91 TRP C C 174.3 0.20 1 640 . 92 LYS N N 118.9 0.25 1 641 . 92 LYS H H 9.00 0.01 1 642 . 92 LYS CA C 53.8 0.20 1 643 . 92 LYS HA H 5.25 0.01 1 644 . 92 LYS CB C 35.4 0.20 1 645 . 92 LYS HB2 H 1.37 0.01 2 646 . 92 LYS HD2 H 0.94 0.01 2 647 . 92 LYS HD3 H 0.73 0.01 2 648 . 92 LYS C C 174.7 0.20 1 649 . 93 ILE N N 122.0 0.25 1 650 . 93 ILE H H 9.27 0.01 1 651 . 93 ILE CA C 59.4 0.20 1 652 . 93 ILE HA H 4.59 0.01 1 653 . 93 ILE CB C 39.4 0.20 1 654 . 93 ILE HB H 1.67 0.01 2 655 . 93 ILE HG2 H 1.00 0.01 1 656 . 93 ILE HD1 H 0.79 0.01 1 657 . 93 ILE C C 174.4 0.20 1 658 . 94 TYR N N 124.9 0.25 1 659 . 94 TYR H H 8.45 0.01 1 660 . 94 TYR CA C 56.5 0.20 1 661 . 94 TYR HA H 5.16 0.01 1 662 . 94 TYR CB C 39.5 0.20 1 663 . 94 TYR HB2 H 2.55 0.01 2 664 . 94 TYR HB3 H 2.20 0.01 2 665 . 94 TYR C C 175.3 0.20 1 666 . 95 ILE N N 125.9 0.25 1 667 . 95 ILE H H 9.44 0.01 1 668 . 95 ILE CA C 58.9 0.20 1 669 . 95 ILE HA H 4.77 0.01 1 670 . 95 ILE CB C 41.9 0.20 1 671 . 95 ILE HB H 1.62 0.01 2 672 . 95 ILE HG2 H 0.80 0.01 1 673 . 95 ILE HD1 H 0.68 0.01 1 674 . 95 ILE C C 173.4 0.20 1 675 . 96 LYS N N 128.4 0.25 1 676 . 96 LYS H H 9.36 0.01 1 677 . 96 LYS CA C 53.8 0.20 1 678 . 96 LYS HA H 4.88 0.01 1 679 . 96 LYS CB C 34.2 0.20 1 680 . 96 LYS HB2 H 1.82 0.01 2 681 . 96 LYS HB3 H 1.67 0.01 2 682 . 96 LYS HD2 H 1.40 0.01 2 683 . 96 LYS HD3 H 1.22 0.01 2 684 . 96 LYS C C 174.4 0.20 1 685 . 97 VAL N N 129.8 0.25 1 686 . 97 VAL H H 8.44 0.01 1 687 . 97 VAL CA C 61.5 0.20 1 688 . 97 VAL HA H 3.82 0.01 1 689 . 97 VAL CB C 30.7 0.20 1 690 . 97 VAL HB H 2.02 0.01 1 691 . 97 VAL HG1 H 0.62 0.01 2 692 . 97 VAL C C 176.2 0.20 1 693 . 98 LYS N N 140.3 0.25 1 694 . 98 LYS H H 10.96 0.01 1 695 . 98 LYS CA C 56.0 0.20 1 696 . 98 LYS HA H 4.38 0.01 1 697 . 98 LYS C C 180.8 0.20 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details 'Couplings were measured from 3D HNHA.' loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name TM006 _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 12 GLY HA 12 GLY H 6.0 . . 1.0 2 3JHNHA 13 LEU HA 13 LEU H 7.0 . . 1.0 3 3JHNHA 14 VAL HA 14 VAL H 6.0 . . 1.0 4 3JHNHA 16 ARG HA 16 ARG H 6.1 . . 0.5 5 3JHNHA 17 GLY HA 17 GLY H 5.0 . . 1.0 6 3JHNHA 18 SER HA 18 SER H 5.0 . . 1.0 7 3JHNHA 20 MET HA 20 MET H 5.0 . . 1.0 8 3JHNHA 21 ALA HA 21 ALA H 5.7 . . 0.5 9 3JHNHA 22 LYS HA 22 LYS H 6.2 . . 0.5 10 3JHNHA 23 TYR HA 23 TYR H 7.7 . . 0.5 11 3JHNHA 24 GLN HA 24 GLN H 8.0 . . 0.5 12 3JHNHA 25 VAL HA 25 VAL H 5.5 . . 0.5 13 3JHNHA 26 THR HA 26 THR H 9.0 . . 0.5 14 3JHNHA 27 LYS HA 27 LYS H 8.5 . . 0.5 15 3JHNHA 28 THR HA 28 THR H 9.7 . . 0.5 16 3JHNHA 29 LEU HA 29 LEU H 9.2 . . 0.5 17 3JHNHA 30 ASP HA 30 ASP H 8.5 . . 0.5 18 3JHNHA 31 VAL HA 31 VAL H 9.0 . . 1.0 19 3JHNHA 32 ARG HA 32 ARG H 4.2 . . 0.5 20 3JHNHA 33 GLY HA 33 GLY H 4.0 . . 1.0 21 3JHNHA 34 GLU HA 34 GLU H 8.5 . . 0.5 22 3JHNHA 35 VAL HA 35 VAL H 9.4 . . 0.5 23 3JHNHA 36 CYS HA 36 CYS H 5.0 . . 1.0 24 3JHNHA 38 VAL HA 38 VAL H 3.3 . . 0.5 25 3JHNHA 40 ASP HA 40 ASP H 4.9 . . 0.5 26 3JHNHA 41 VAL HA 41 VAL H 4.1 . . 0.5 27 3JHNHA 42 GLU HA 42 GLU H 4.4 . . 0.5 28 3JHNHA 43 THR HA 43 THR H 4.9 . . 0.5 29 3JHNHA 44 LYS HA 44 LYS H 5.0 . . 1.0 30 3JHNHA 45 ARG HA 45 ARG H 5.0 . . 1.0 31 3JHNHA 46 ALA HA 46 ALA H 5.0 . . 1.0 32 3JHNHA 47 LEU HA 47 LEU H 4.5 . . 0.5 33 3JHNHA 48 GLN HA 48 GLN H 5.0 . . 1.0 34 3JHNHA 49 ASN HA 49 ASN H 9.5 . . 0.5 35 3JHNHA 50 MET HA 50 MET H 8.3 . . 0.5 36 3JHNHA 51 LYS HA 51 LYS H 7.9 . . 0.5 37 3JHNHA 53 GLY HA 53 GLY H 7.7 . . 0.5 38 3JHNHA 54 GLU HA 54 GLU H 6.1 . . 0.5 39 3JHNHA 55 ILE HA 55 ILE H 9.5 . . 0.5 40 3JHNHA 56 LEU HA 56 LEU H 8.9 . . 0.5 41 3JHNHA 57 GLU HA 57 GLU H 9.6 . . 0.5 42 3JHNHA 58 VAL HA 58 VAL H 9.5 . . 0.5 43 3JHNHA 59 TRP HA 59 TRP H 8.6 . . 0.5 44 3JHNHA 60 ILE HA 60 ILE H 9.0 . . 0.5 45 3JHNHA 61 ASP HA 61 ASP H 8.5 . . 0.5 46 3JHNHA 62 TYR HA 62 TYR H 8.5 . . 0.5 47 3JHNHA 64 MET HA 64 MET H 3.4 . . 0.5 48 3JHNHA 65 SER HA 65 SER H 5.0 . . 0.5 49 3JHNHA 66 LYS HA 66 LYS H 4.8 . . 0.5 50 3JHNHA 67 GLU HA 67 GLU H 7.0 . . 1.0 51 3JHNHA 68 ARG HA 68 ARG H 5.4 . . 0.5 52 3JHNHA 69 ILE HA 69 ILE H 5.0 . . 1.0 53 3JHNHA 71 GLU HA 71 GLU H 5.7 . . 0.5 54 3JHNHA 72 THR HA 72 THR H 4.8 . . 0.5 55 3JHNHA 73 VAL HA 73 VAL H 6.0 . . 1.0 56 3JHNHA 74 LYS HA 74 LYS H 6.0 . . 1.0 57 3JHNHA 75 LYS HA 75 LYS H 6.1 . . 0.5 58 3JHNHA 76 LEU HA 76 LEU H 7.0 . . 0.5 59 3JHNHA 77 GLY HA 77 GLY H 8.5 . . 0.5 60 3JHNHA 78 HIS HA 78 HIS H 8.6 . . 0.5 61 3JHNHA 79 GLU HA 79 GLU H 8.0 . . 1.0 62 3JHNHA 80 VAL HA 80 VAL H 9.3 . . 0.5 63 3JHNHA 81 LEU HA 81 LEU H 8.0 . . 1.0 64 3JHNHA 82 GLU HA 82 GLU H 9.0 . . 1.0 65 3JHNHA 83 ILE HA 83 ILE H 9.5 . . 0.5 66 3JHNHA 84 GLU HA 84 GLU H 8.6 . . 0.5 67 3JHNHA 85 GLU HA 85 GLU H 8.0 . . 0.5 68 3JHNHA 86 VAL HA 86 VAL H 9.5 . . 0.5 69 3JHNHA 87 GLY HA 87 GLY H 9.0 . . 1.0 70 3JHNHA 89 SER HA 89 SER H 7.3 . . 0.5 71 3JHNHA 90 GLU HA 90 GLU H 6.5 . . 0.5 72 3JHNHA 91 TRP HA 91 TRP H 9.1 . . 0.5 73 3JHNHA 92 LYS HA 92 LYS H 9.1 . . 0.5 74 3JHNHA 93 ILE HA 93 ILE H 8.8 . . 0.5 75 3JHNHA 94 TYR HA 94 TYR H 9.3 . . 0.5 76 3JHNHA 95 ILE HA 95 ILE H 8.7 . . 0.5 77 3JHNHA 96 LYS HA 96 LYS H 9.2 . . 0.5 78 3JHNHA 97 VAL HA 97 VAL H 5.8 . . 0.5 79 3JHNHA 98 LYS HA 98 LYS H 6.0 . . 1.0 stop_ save_