data_4918 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Letter to the Editor: Assignments of 1H and 15N resonances of the Pseudomonas aeruginosa K122-4 pilin monomer. ; _BMRB_accession_number 4918 _BMRB_flat_file_name bmr4918.str _Entry_type original _Submission_date 2000-12-12 _Accession_date 2000-12-13 _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 Keizer David W . 2 Kalsiak Michal . . 3 Suh Jeong-Yong . . 4 Crump Matthew P . 5 Irvin Randall T . 6 Sykes Brian D . 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" 502 "15N chemical shifts" 124 "coupling constants" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-01-04 original author . stop_ _Original_release_date 2001-01-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Assignments of 1H and 15N resonances of the Pseudomonas aeruginosa K122-4 pilin monomer ; _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 Keizer David W . 2 Kalsiak Michal . . 3 Suh Jeong-Yong . . 4 Crump Matthew P . 5 Irvin Randall T . 6 Sykes Brian D . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 19 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 385 _Page_last 386 _Year 2001 _Details . loop_ _Keyword Pseudomonas aeruginosa pilin stop_ save_ ################################## # Molecular system description # ################################## save_system_pilin _Saveframe_category molecular_system _Mol_system_name 'Pseudomonas Type IV pilin' _Abbreviation_common pilin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'pilin monomer' $pilin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'Pilus structural protein' 'Twitching motility' 'Bacteria phage absorption' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_pilin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Pseudomonas Type IV pilin' _Abbreviation_common pilin _Molecular_mass 13105 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; ALEGTEFARAQLSEAMTLAS GLKTKVSDIFSQDGSCPANT AATAGIEKDTDINGKYVAKV TTGGTAAASGGCTIVATMKA SDVATPLRGKTLTLTLGNAD KGSYTWACTSNADNKYLPKT CQTATTTTP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 22 ALA 2 23 LEU 3 24 GLU 4 24 GLY 5 26 THR 6 27 GLU 7 28 PHE 8 29 ALA 9 30 ARG 10 31 ALA 11 32 GLN 12 33 LEU 13 34 SER 14 35 GLU 15 36 ALA 16 37 MET 17 38 THR 18 39 LEU 19 40 ALA 20 41 SER 21 42 GLY 22 43 LEU 23 44 LYS 24 45 THR 25 46 LYS 26 47 VAL 27 48 SER 28 49 ASP 29 50 ILE 30 51 PHE 31 52 SER 32 53 GLN 33 54 ASP 34 55 GLY 35 56 SER 36 57 CYS 37 58 PRO 38 59 ALA 39 60 ASN 40 61 THR 41 62 ALA 42 63 ALA 43 64 THR 44 65 ALA 45 66 GLY 46 67 ILE 47 68 GLU 48 69 LYS 49 70 ASP 50 71 THR 51 72 ASP 52 73 ILE 53 74 ASN 54 75 GLY 55 76 LYS 56 77 TYR 57 78 VAL 58 79 ALA 59 80 LYS 60 81 VAL 61 82 THR 62 83 THR 63 84 GLY 64 85 GLY 65 86 THR 66 87 ALA 67 88 ALA 68 89 ALA 69 90 SER 70 91 GLY 71 92 GLY 72 93 CYS 73 94 THR 74 95 ILE 75 96 VAL 76 97 ALA 77 98 THR 78 99 MET 79 100 LYS 80 101 ALA 81 102 SER 82 103 ASP 83 104 VAL 84 105 ALA 85 106 THR 86 107 PRO 87 108 LEU 88 109 ARG 89 110 GLY 90 111 LYS 91 112 THR 92 113 LEU 93 114 THR 94 115 LEU 95 116 THR 96 117 LEU 97 118 GLY 98 119 ASN 99 120 ALA 100 121 ASP 101 122 LYS 102 123 GLY 103 124 SER 104 125 TYR 105 126 THR 106 127 TRP 107 128 ALA 108 129 CYS 109 130 THR 110 131 SER 111 132 ASN 112 133 ALA 113 134 ASP 114 135 ASN 115 136 LYS 116 137 TYR 117 138 LEU 118 139 PRO 119 140 LYS 120 141 THR 121 142 CYS 122 143 GLN 123 144 THR 124 145 ALA 125 146 THR 126 147 THR 127 148 THR 128 149 THR 129 150 PRO stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT P17838 'Fimbrial protein precursor (Pilin) (Strain P1)' 94.57 157 99.18 99.18 3.12e-62 GenBank AAC63062 'type IV pilin precursor [Pseudomonas aeruginosa]' 94.57 157 99.18 99.18 3.12e-62 PDB 1RG0 'Monoclinic Crystal Form Of The Truncated K122-4 Pilin From Pseudomonas Aeruginosa' 96.90 126 99.20 100.00 3.17e-64 PDB 1QVE 'Crystal Structure Of The Truncated K122-4 Pilin From Pseudomonas Aeruginosa' 96.90 126 99.20 100.00 3.17e-64 PDB 1HPW 'Structure Of A Pilin Monomer From Pseudomonas Aeruginosa: Implications For The Assembly Of Pili' 100.00 129 100.00 100.00 6.44e-67 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 $pilin . 287 Eubacteria . Pseudomonas aeruginosa K122-4 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 $pilin '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 $pilin 2.2 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE _Saveframe_category software _Name NMRPIPE _Version 1.8 loop_ _Task 'Processing of Spectra' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 4.1.2 loop_ _Task 'Analysis of spectra' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_DQFCOSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQFCOSY' _Sample_label . save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label . save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ save_2D_1H-13C_CT_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CT HSQC' _Sample_label . save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_3D_1H-1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _Sample_label . save_ save_3D_1H-1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _Sample_label . save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQFCOSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CT HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-con_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.1 n/a temperature 303 0.5 K stop_ save_ save_Ex-cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.05 0.1 n/a temperature 303 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . . DSS N 15 'methyl protons' ppm 0.0 . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details ; Several unassigned signals were observed that may correspond to a minor conformational species. ; loop_ _Experiment_label '2D 1H-1H DQFCOSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C CT HSQC' '2D 1H-15N HSQC' '3D 1H-1H-15N NOESY' '3D 1H-1H-15N TOCSY' '3D HNHA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-con_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'pilin monomer' _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 . 3 GLU N N 121.4 0.05 1 2 . 3 GLU H H 8.51 0.02 1 3 . 3 GLU HA H 4.38 0.02 1 4 . 3 GLU HB2 H 1.96 0.02 2 5 . 3 GLU HB3 H 2.08 0.02 2 6 . 3 GLU HG3 H 2.26 0.02 2 7 . 4 GLY N N 109.4 0.05 1 8 . 4 GLY H H 8.65 0.02 1 9 . 4 GLY HA2 H 4.07 0.02 2 10 . 4 GLY HA3 H 4.22 0.02 2 11 . 8 ALA N N 121.6 0.05 1 12 . 8 ALA H H 7.86 0.02 1 13 . 8 ALA HA H 3.61 0.02 1 14 . 8 ALA HB H 1.03 0.02 1 15 . 9 ARG N N 117.1 0.05 1 16 . 9 ARG H H 8.55 0.02 1 17 . 10 ALA N N 122.3 0.05 1 18 . 10 ALA H H 7.75 0.02 1 19 . 10 ALA HA H 4.16 0.02 1 20 . 10 ALA HB H 1.56 0.02 1 21 . 11 GLN N N 119.9 0.05 1 22 . 11 GLN H H 7.53 0.02 1 23 . 11 GLN HA H 3.63 0.02 1 24 . 11 GLN HB3 H 1.86 0.02 2 25 . 11 GLN HG2 H 0.06 0.02 2 26 . 11 GLN HG3 H 1.12 0.02 2 27 . 11 GLN NE2 N 105.5 0.05 1 28 . 11 GLN HE21 H 5.21 0.02 2 29 . 11 GLN HE22 H 6.17 0.02 2 30 . 12 LEU N N 118 0.05 1 31 . 12 LEU H H 7.62 0.02 1 32 . 12 LEU HA H 4.26 0.02 1 33 . 12 LEU HB2 H 1.64 0.02 2 34 . 12 LEU HB3 H 1.72 0.02 2 35 . 13 SER N N 115.1 0.05 1 36 . 13 SER H H 8.21 0.02 1 37 . 13 SER HA H 4.11 0.02 1 38 . 14 GLU N N 123.5 0.05 1 39 . 14 GLU H H 7.54 0.02 1 40 . 14 GLU HA H 4.11 0.02 1 41 . 14 GLU HB2 H 2.25 0.02 2 42 . 14 GLU HB3 H 2.67 0.02 2 43 . 15 ALA N N 120.1 0.05 1 44 . 15 ALA H H 7.04 0.02 1 45 . 15 ALA HA H 3.85 0.02 1 46 . 15 ALA HB H 1.62 0.02 1 47 . 16 MET N N 116.6 0.05 1 48 . 16 MET H H 7.69 0.02 1 49 . 16 MET HA H 4.14 0.02 1 50 . 16 MET HB3 H 1.87 0.02 2 51 . 16 MET HG3 H 2.57 0.02 2 52 . 17 THR N N 120.3 0.05 1 53 . 17 THR H H 8.71 0.02 1 54 . 17 THR HA H 4.3 0.02 1 55 . 17 THR HB H 3.86 0.02 1 56 . 17 THR HG2 H 1.24 0.02 1 57 . 18 LEU N N 122.2 0.05 1 58 . 18 LEU H H 8.52 0.02 1 59 . 18 LEU HA H 4.08 0.02 1 60 . 18 LEU HB2 H 1.69 0.02 2 61 . 18 LEU HB3 H 1.81 0.02 2 62 . 18 LEU HG H 1.22 0.02 1 63 . 18 LEU HD1 H 0.76 0.02 2 64 . 18 LEU HD2 H 0.55 0.02 2 65 . 19 ALA N N 119.4 0.05 1 66 . 19 ALA H H 8.41 0.02 1 67 . 19 ALA HA H 3.95 0.02 1 68 . 19 ALA HB H 1.23 0.02 1 69 . 20 SER N N 111.5 0.05 1 70 . 20 SER H H 8.3 0.02 1 71 . 20 SER HA H 3.68 0.02 1 72 . 20 SER HB2 H 3.79 0.02 2 73 . 20 SER HB3 H 4.06 0.02 2 74 . 21 GLY N N 107.6 0.05 1 75 . 21 GLY H H 7.62 0.02 1 76 . 21 GLY HA2 H 4.03 0.02 2 77 . 21 GLY HA3 H 4.04 0.02 2 78 . 22 LEU N N 119.3 0.05 1 79 . 22 LEU H H 7.29 0.02 1 80 . 22 LEU HA H 4.5 0.02 1 81 . 22 LEU HB2 H 1.57 0.02 2 82 . 22 LEU HB3 H 1.79 0.02 2 83 . 22 LEU HG H 1.68 0.02 1 84 . 22 LEU HD1 H 0.81 0.02 2 85 . 22 LEU HD2 H 0.9 0.02 2 86 . 23 LYS N N 118.9 0.05 1 87 . 23 LYS H H 7.03 0.02 1 88 . 23 LYS HA H 3.15 0.02 1 89 . 23 LYS HB3 H 1.44 0.02 2 90 . 24 THR N N 113.5 0.05 1 91 . 24 THR H H 8.23 0.02 1 92 . 24 THR HA H 4.16 0.02 1 93 . 24 THR HB H 4.67 0.02 1 94 . 24 THR HG2 H 1.29 0.02 1 95 . 25 LYS N N 121.2 0.05 1 96 . 25 LYS H H 7.73 0.02 1 97 . 25 LYS HA H 4.22 0.02 1 98 . 25 LYS HB3 H 1.85 0.02 2 99 . 25 LYS HG3 H 1.61 0.02 2 100 . 26 VAL N N 117 0.05 1 101 . 26 VAL H H 8.06 0.02 1 102 . 26 VAL HA H 3.68 0.02 1 103 . 26 VAL HB H 2.34 0.02 1 104 . 26 VAL HG1 H 1.14 0.02 2 105 . 27 SER N N 115.3 0.05 1 106 . 27 SER H H 8.94 0.02 1 107 . 27 SER HA H 4.08 0.02 1 108 . 28 ASP N N 124.3 0.05 1 109 . 28 ASP H H 8.76 0.02 1 110 . 28 ASP HA H 4.56 0.02 1 111 . 28 ASP HB2 H 2.7 0.02 2 112 . 28 ASP HB3 H 3.03 0.02 2 113 . 29 ILE N N 121.5 0.05 1 114 . 29 ILE H H 7.54 0.02 1 115 . 29 ILE HA H 3.85 0.02 1 116 . 29 ILE HB H 1.96 0.02 1 117 . 29 ILE HG12 H 1.43 0.02 2 118 . 29 ILE HD1 H 1.022 0.02 1 119 . 30 PHE N N 122.9 0.05 1 120 . 30 PHE H H 8.75 0.02 1 121 . 30 PHE HA H 4.49 0.02 1 122 . 30 PHE HB2 H 2.96 0.02 2 123 . 30 PHE HB3 H 3.27 0.02 2 124 . 30 PHE HD1 H 6.94 0.02 3 125 . 30 PHE HE1 H 7.14 0.02 3 126 . 30 PHE HZ H 7.35 0.02 1 127 . 31 SER N N 115.1 0.05 1 128 . 31 SER H H 8.94 0.02 1 129 . 31 SER HA H 4.07 0.02 1 130 . 31 SER HB2 H 4.27 0.02 2 131 . 32 GLN N N 119.6 0.05 1 132 . 32 GLN H H 7.88 0.02 1 133 . 32 GLN HA H 4.25 0.02 1 134 . 32 GLN HB3 H 2.18 0.02 2 135 . 32 GLN HG2 H 2.43 0.02 2 136 . 32 GLN HG3 H 2.53 0.02 2 137 . 32 GLN NE2 N 111.8 0.05 1 138 . 32 GLN HE21 H 7.45 0.02 2 139 . 32 GLN HE22 H 6.73 0.02 2 140 . 33 ASP N N 115.7 0.05 1 141 . 33 ASP H H 8.59 0.02 1 142 . 33 ASP HA H 4.82 0.02 1 143 . 33 ASP HB2 H 2.62 0.02 2 144 . 33 ASP HB3 H 2.84 0.02 2 145 . 34 GLY N N 109.8 0.05 1 146 . 34 GLY H H 8.15 0.02 1 147 . 34 GLY HA2 H 3.1 0.02 2 148 . 34 GLY HA3 H 3.67 0.02 2 149 . 35 SER N N 112.4 0.05 1 150 . 35 SER H H 7.26 0.02 1 151 . 35 SER HA H 4.64 0.02 1 152 . 35 SER HB2 H 3.59 0.02 2 153 . 35 SER HB3 H 3.7 0.02 2 154 . 36 CYS N N 116.4 0.05 1 155 . 36 CYS H H 8.17 0.02 1 156 . 36 CYS HA H 5.45 0.02 1 157 . 36 CYS HB2 H 2.41 0.02 2 158 . 36 CYS HB3 H 3.34 0.02 2 159 . 37 PRO HA H 4.47 0.02 1 160 . 37 PRO HB2 H 2.1 0.02 2 161 . 37 PRO HB3 H 2.31 0.02 2 162 . 37 PRO HG2 H 1.83 0.02 2 163 . 37 PRO HG3 H 1.89 0.02 2 164 . 37 PRO HD2 H 3.46 0.02 2 165 . 37 PRO HD3 H 3.59 0.02 2 166 . 38 ALA N N 128.1 0.05 1 167 . 38 ALA H H 8.76 0.02 1 168 . 38 ALA HA H 5.14 0.02 1 169 . 38 ALA HB H 1.52 0.02 1 170 . 39 ASN N N 123.4 0.05 1 171 . 39 ASN H H 8.1 0.02 1 172 . 39 ASN HA H 5.29 0.02 1 173 . 39 ASN HB2 H 2.3 0.02 2 174 . 39 ASN HB3 H 3.33 0.02 2 175 . 39 ASN ND2 N 109.8 0.05 1 176 . 39 ASN HD21 H 7.64 0.02 2 177 . 39 ASN HD22 H 7.52 0.02 2 178 . 40 THR N N 110.7 0.05 1 179 . 40 THR H H 7.34 0.02 1 180 . 40 THR HA H 4.08 0.02 1 181 . 40 THR HB H 4.3 0.02 1 182 . 40 THR HG2 H 1.33 0.02 1 183 . 41 ALA N N 121.5 0.05 1 184 . 41 ALA H H 7.81 0.02 1 185 . 41 ALA HA H 4.34 0.02 1 186 . 41 ALA HB H 1.38 0.02 1 187 . 42 ALA N N 122.8 0.05 1 188 . 42 ALA H H 8.61 0.02 1 189 . 42 ALA HA H 4.27 0.02 1 190 . 42 ALA HB H 1.42 0.02 1 191 . 43 THR N N 117.3 0.05 1 192 . 43 THR H H 8.26 0.02 1 193 . 43 THR HA H 4.53 0.02 1 194 . 43 THR HB H 4.14 0.02 1 195 . 43 THR HG2 H 1.43 0.02 1 196 . 44 ALA N N 126.7 0.05 1 197 . 44 ALA H H 8.64 0.02 1 198 . 44 ALA HA H 4.11 0.02 1 199 . 44 ALA HB H 1.45 0.02 1 200 . 45 GLY N N 105.5 0.05 1 201 . 45 GLY H H 8.3 0.02 1 202 . 45 GLY HA2 H 3.71 0.02 2 203 . 45 GLY HA3 H 4.1 0.02 2 204 . 46 ILE N N 123 0.05 1 205 . 46 ILE H H 8.25 0.02 1 206 . 46 ILE HA H 4.12 0.02 1 207 . 46 ILE HB H 1.88 0.02 2 208 . 46 ILE HG12 H 1.17 0.02 2 209 . 46 ILE HG13 H 1.64 0.02 2 210 . 46 ILE HG2 H 0.79 0.02 1 211 . 46 ILE HD1 H 0.9 0.02 1 212 . 47 GLU N N 127.1 0.05 1 213 . 47 GLU H H 8.54 0.02 1 214 . 47 GLU HA H 4.11 0.02 1 215 . 47 GLU HB3 H 1.85 0.02 2 216 . 47 GLU HB2 H 2.16 0.02 2 217 . 47 GLU HG3 H 2.43 0.02 2 218 . 48 LYS N N 121.3 0.05 1 219 . 48 LYS H H 8.87 0.02 1 220 . 48 LYS HA H 4.05 0.02 1 221 . 48 LYS HB2 H 2.03 0.02 2 222 . 48 LYS HB3 H 2.27 0.02 2 223 . 49 ASP N N 120.8 0.05 1 224 . 49 ASP H H 7.86 0.02 1 225 . 49 ASP HA H 4.52 0.02 1 226 . 49 ASP HB2 H 3.02 0.02 2 227 . 49 ASP HB3 H 3.13 0.02 2 228 . 50 THR N N 118.1 0.05 1 229 . 50 THR H H 8.58 0.02 1 230 . 50 THR HA H 4.27 0.02 1 231 . 50 THR HB H 4.09 0.02 1 232 . 50 THR HG2 H 1.17 0.02 1 233 . 51 ASP N N 121.6 0.05 1 234 . 51 ASP H H 8.43 0.02 1 235 . 51 ASP HA H 4.77 0.02 1 236 . 51 ASP HB2 H 2.9 0.02 2 237 . 51 ASP HB3 H 3.01 0.02 2 238 . 52 ILE N N 125.8 0.05 1 239 . 52 ILE H H 7.71 0.02 1 240 . 52 ILE HA H 4.08 0.02 1 241 . 52 ILE HB H 2.14 0.02 1 242 . 53 ASN N N 114.9 0.05 1 243 . 53 ASN H H 7.16 0.02 1 244 . 53 ASN HA H 4.43 0.02 1 245 . 53 ASN HB2 H 2.57 0.02 2 246 . 53 ASN HB3 H 2.96 0.02 2 247 . 53 ASN ND2 N 116.1 0.05 1 248 . 53 ASN HD21 H 7.34 0.02 2 249 . 53 ASN HD22 H 6.89 0.02 2 250 . 54 GLY N N 105.7 0.05 1 251 . 54 GLY H H 8.33 0.02 1 252 . 54 GLY HA2 H 3.63 0.02 2 253 . 54 GLY HA3 H 4.43 0.02 2 254 . 55 LYS N N 126.9 0.05 1 255 . 55 LYS H H 10.3 0.02 1 256 . 55 LYS HA H 3.75 0.02 1 257 . 56 TYR N N 118.2 0.05 1 258 . 56 TYR H H 10.69 0.02 1 259 . 56 TYR HA H 4.64 0.02 1 260 . 56 TYR HB2 H 2.76 0.02 2 261 . 56 TYR HB3 H 3.23 0.02 2 262 . 56 TYR HD1 H 7.02 0.02 3 263 . 56 TYR HE1 H 6.81 0.02 3 264 . 57 VAL N N 120.6 0.05 1 265 . 57 VAL H H 6.8 0.02 1 266 . 57 VAL HA H 4.15 0.02 1 267 . 57 VAL HB H 1.48 0.02 1 268 . 57 VAL HG1 H 0.85 0.02 2 269 . 57 VAL HG2 H 1.06 0.02 2 270 . 58 ALA N N 129.9 0.05 1 271 . 58 ALA H H 9.25 0.02 1 272 . 58 ALA HA H 4.18 0.02 1 273 . 58 ALA HB H 1.27 0.02 1 274 . 59 LYS N N 111.6 0.05 1 275 . 59 LYS H H 7.34 0.02 1 276 . 59 LYS HA H 5.09 0.02 1 277 . 59 LYS HB3 H 2.01 0.02 2 278 . 60 VAL N N 119.8 0.05 1 279 . 60 VAL H H 7.55 0.02 1 280 . 60 VAL HA H 4.79 0.02 1 281 . 60 VAL HB H 1.95 0.02 1 282 . 60 VAL HG1 H 0.6 0.02 2 283 . 60 VAL HG2 H 0.76 0.02 2 284 . 61 THR N N 123.7 0.05 1 285 . 61 THR H H 8.95 0.02 1 286 . 61 THR HA H 5.32 0.02 1 287 . 61 THR HB H 3.73 0.02 1 288 . 61 THR HG2 H 1.34 0.02 1 289 . 62 THR N N 124.4 0.05 1 290 . 62 THR H H 9.86 0.02 1 291 . 62 THR HA H 5.41 0.02 1 292 . 62 THR HB H 4.65 0.02 1 293 . 62 THR HG2 H 1.05 0.02 1 294 . 63 GLY N N 112.1 0.05 1 295 . 63 GLY H H 8.7 0.02 1 296 . 63 GLY HA2 H 3.97 0.02 2 297 . 63 GLY HA3 H 4.08 0.02 2 298 . 64 GLY N N 113.4 0.05 1 299 . 64 GLY H H 8.53 0.02 1 300 . 64 GLY HA2 H 3.82 0.02 2 301 . 64 GLY HA3 H 4.79 0.02 2 302 . 65 THR N N 116.4 0.05 1 303 . 65 THR H H 7.82 0.02 1 304 . 65 THR HA H 4.37 0.02 1 305 . 65 THR HB H 3.92 0.02 1 306 . 65 THR HG2 H 1.21 0.02 1 307 . 66 ALA N N 129.7 0.05 1 308 . 66 ALA H H 8.49 0.02 1 309 . 66 ALA HA H 4.34 0.02 1 310 . 66 ALA HB H 1.56 0.02 1 311 . 67 ALA N N 126 0.05 1 312 . 67 ALA H H 8.89 0.02 1 313 . 67 ALA HA H 4.69 0.02 1 314 . 67 ALA HB H 1.45 0.02 1 315 . 68 ALA N N 123.6 0.05 1 316 . 68 ALA H H 8.79 0.02 1 317 . 68 ALA HA H 4.18 0.02 1 318 . 68 ALA HB H 1.47 0.02 1 319 . 69 SER N N 103.8 0.05 1 320 . 69 SER H H 7.54 0.02 1 321 . 69 SER HA H 4.34 0.02 1 322 . 69 SER HB2 H 3.75 0.02 2 323 . 69 SER HB3 H 4.16 0.02 2 324 . 70 GLY N N 110.9 0.05 1 325 . 70 GLY H H 7.74 0.02 1 326 . 70 GLY HA2 H 2.5 0.02 2 327 . 70 GLY HA3 H 3.88 0.02 2 328 . 71 GLY N N 109.3 0.05 1 329 . 71 GLY H H 8.09 0.02 1 330 . 71 GLY HA2 H 3.27 0.02 2 331 . 71 GLY HA3 H 4.8 0.02 2 332 . 72 CYS N N 114.9 0.05 1 333 . 72 CYS H H 6.27 0.02 1 334 . 72 CYS HA H 5.02 0.02 1 335 . 72 CYS HB2 H 2.03 0.02 2 336 . 72 CYS HB3 H 3.74 0.02 2 337 . 73 THR N N 112 0.05 1 338 . 73 THR H H 8.78 0.02 1 339 . 73 THR HA H 5.73 0.02 1 340 . 73 THR HB H 3.99 0.02 1 341 . 73 THR HG2 H 1.2 0.02 1 342 . 74 ILE N N 121.2 0.05 1 343 . 74 ILE H H 9.09 0.02 1 344 . 74 ILE HA H 4.31 0.02 1 345 . 74 ILE HB H 1.57 0.02 1 346 . 74 ILE HG12 H 1.72 0.02 1 347 . 74 ILE HG13 H 1.72 0.02 1 348 . 74 ILE HG2 H 0.8 0.02 1 349 . 74 ILE HD1 H 0.31 0.02 1 350 . 75 VAL N N 125.8 0.05 1 351 . 75 VAL H H 9.22 0.02 1 352 . 75 VAL HA H 5.16 0.02 1 353 . 75 VAL HB H 1.98 0.02 1 354 . 75 VAL HG1 H 1.05 0.02 2 355 . 75 VAL HG2 H 0.81 0.02 2 356 . 76 ALA N N 135.2 0.05 1 357 . 76 ALA H H 10.15 0.02 1 358 . 76 ALA HA H 5.31 0.02 1 359 . 76 ALA HB H 1.45 0.02 1 360 . 77 THR N N 118.4 0.05 1 361 . 77 THR H H 8.69 0.02 1 362 . 77 THR HA H 4.75 0.02 1 363 . 77 THR HB H 3.81 0.02 1 364 . 77 THR HG2 H 1.21 0.02 1 365 . 78 MET N N 125.3 0.05 1 366 . 78 MET H H 9.25 0.02 1 367 . 78 MET HA H 4.98 0.02 1 368 . 78 MET HB2 H 2.21 0.02 2 369 . 78 MET HB3 H 2.41 0.02 2 370 . 78 MET HG3 H 2.56 0.02 2 371 . 79 LYS N N 119.2 0.05 1 372 . 79 LYS H H 8.4 0.02 1 373 . 79 LYS HA H 4.06 0.02 1 374 . 79 LYS HB3 H 1.86 0.02 2 375 . 79 LYS HG2 H 1.14 0.02 2 376 . 79 LYS HG3 H 1.42 0.02 2 377 . 79 LYS HD3 H 2.29 0.02 2 378 . 80 ALA N N 120.2 0.05 1 379 . 80 ALA H H 8.25 0.02 1 380 . 80 ALA HA H 4.21 0.02 1 381 . 80 ALA HB H 1.43 0.02 1 382 . 81 SER N N 110.7 0.05 1 383 . 81 SER H H 7.63 0.02 1 384 . 81 SER HA H 4.44 0.02 1 385 . 81 SER HB3 H 3.8 0.02 2 386 . 82 ASP N N 115.5 0.05 1 387 . 82 ASP H H 8.66 0.02 1 388 . 82 ASP HA H 4.31 0.02 1 389 . 82 ASP HB3 H 2.95 0.02 2 390 . 83 VAL N N 112 0.05 1 391 . 83 VAL H H 7.33 0.02 1 392 . 83 VAL HA H 4.31 0.02 1 393 . 83 VAL HB H 2 0.02 1 394 . 83 VAL HG1 H 1.14 0.02 2 395 . 83 VAL HG2 H 0.8 0.02 2 396 . 84 ALA N N 128.2 0.05 1 397 . 84 ALA H H 9.61 0.02 1 398 . 84 ALA HA H 4.22 0.02 1 399 . 84 ALA HB H 1.16 0.02 1 400 . 85 THR N N 119.2 0.05 1 401 . 85 THR H H 8.85 0.02 1 402 . 85 THR HA H 3.74 0.02 1 403 . 85 THR HB H 4.31 0.02 1 404 . 85 THR HG2 H 1.17 0.02 1 405 . 86 PRO HA H 4.53 0.02 1 406 . 86 PRO HB3 H 2.5 0.02 2 407 . 86 PRO HG2 H 1.54 0.02 2 408 . 86 PRO HG3 H 1.95 0.02 2 409 . 86 PRO HD2 H 3.39 0.02 2 410 . 86 PRO HD3 H 3.79 0.02 2 411 . 87 LEU N N 114.5 0.05 1 412 . 87 LEU H H 8.04 0.02 1 413 . 87 LEU HA H 4.25 0.02 1 414 . 87 LEU HB2 H 1.41 0.02 2 415 . 87 LEU HB3 H 1.81 0.02 2 416 . 87 LEU HG H 1.03 0.02 1 417 . 87 LEU HD1 H 0.53 0.02 2 418 . 87 LEU HD2 H 0.88 0.02 2 419 . 88 ARG N N 119.4 0.05 1 420 . 88 ARG H H 7.02 0.02 1 421 . 88 ARG HA H 4.05 0.02 1 422 . 88 ARG HB3 H 1.74 0.02 2 423 . 88 ARG HG2 H 1.15 0.02 2 424 . 88 ARG HG3 H 1.33 0.02 2 425 . 89 GLY N N 111.5 0.05 1 426 . 89 GLY H H 7.52 0.02 1 427 . 89 GLY HA2 H 3.79 0.02 2 428 . 89 GLY HA3 H 3.96 0.02 2 429 . 90 LYS N N 119.3 0.05 1 430 . 90 LYS H H 7.67 0.02 1 431 . 90 LYS HA H 4.47 0.02 1 432 . 90 LYS HB2 H 1.81 0.02 2 433 . 90 LYS HB3 H 2.06 0.02 2 434 . 90 LYS HG3 H 1.14 0.02 2 435 . 90 LYS HD3 H 1.53 0.02 2 436 . 91 THR N N 108.2 0.05 1 437 . 91 THR H H 9.32 0.02 1 438 . 91 THR HA H 5.67 0.02 1 439 . 91 THR HB H 4.01 0.02 1 440 . 91 THR HG2 H 1.13 0.02 1 441 . 92 LEU N N 124.8 0.05 1 442 . 92 LEU H H 8.68 0.02 1 443 . 92 LEU HA H 4.88 0.02 1 444 . 92 LEU HB3 H 1.51 0.02 2 445 . 92 LEU HG H 1.82 0.02 1 446 . 92 LEU HD1 H 0.8 0.02 2 447 . 92 LEU HD2 H 0.88 0.02 2 448 . 93 THR N N 124.7 0.05 1 449 . 93 THR H H 9.81 0.02 1 450 . 93 THR HA H 5.3 0.02 1 451 . 93 THR HB H 4 0.02 1 452 . 93 THR HG2 H 1.04 0.02 1 453 . 94 LEU N N 126 0.05 1 454 . 94 LEU H H 9.53 0.02 1 455 . 94 LEU HA H 5.63 0.02 1 456 . 94 LEU HB2 H 1.45 0.02 2 457 . 94 LEU HB3 H 1.88 0.02 2 458 . 94 LEU HG H 1.57 0.02 1 459 . 94 LEU HD1 H 1.04 0.02 2 460 . 94 LEU HD2 H 0.81 0.02 2 461 . 95 THR N N 118.4 0.05 1 462 . 95 THR H H 8.85 0.02 1 463 . 95 THR HA H 5.15 0.02 1 464 . 95 THR HB H 3.75 0.02 1 465 . 95 THR HG2 H 0.97 0.02 1 466 . 96 LEU N N 133.9 0.05 1 467 . 96 LEU H H 8.79 0.02 1 468 . 96 LEU HA H 3.37 0.02 1 469 . 96 LEU HB2 H -0.04 0.02 2 470 . 96 LEU HB3 H 0.96 0.02 2 471 . 96 LEU HG H 0.58 0.02 1 472 . 96 LEU HD1 H -0.16 0.02 2 473 . 96 LEU HD2 H -0.26 0.02 2 474 . 97 GLY N N 119.4 0.05 1 475 . 97 GLY H H 9.04 0.02 1 476 . 97 GLY HA2 H 3.54 0.02 2 477 . 97 GLY HA3 H 4.81 0.02 2 478 . 98 ASN N N 114.5 0.05 1 479 . 98 ASN H H 8.51 0.02 1 480 . 98 ASN HA H 4.41 0.02 1 481 . 98 ASN HB2 H 2.65 0.02 2 482 . 98 ASN HB3 H 3.35 0.02 2 483 . 98 ASN ND2 N 112.8 0.05 1 484 . 98 ASN HD21 H 6.79 0.02 2 485 . 98 ASN HD22 H 7.86 0.02 2 486 . 99 ALA N N 120.6 0.05 1 487 . 99 ALA H H 8.24 0.02 1 488 . 99 ALA HA H 4.14 0.02 1 489 . 99 ALA HB H 1.15 0.02 1 490 . 100 ASP N N 115.8 0.05 1 491 . 100 ASP H H 9.2 0.02 1 492 . 100 ASP HA H 4.49 0.02 1 493 . 100 ASP HB2 H 2.49 0.02 2 494 . 100 ASP HB3 H 2.7 0.02 2 495 . 101 LYS N N 119.5 0.05 1 496 . 101 LYS H H 7.73 0.02 1 497 . 101 LYS HA H 4.41 0.02 1 498 . 101 LYS HB2 H 1.7 0.02 2 499 . 101 LYS HB3 H 1.99 0.02 2 500 . 101 LYS HG2 H 1.28 0.02 2 501 . 101 LYS HG3 H 1.38 0.02 2 502 . 102 GLY N N 107.6 0.05 1 503 . 102 GLY H H 7.87 0.02 1 504 . 102 GLY HA2 H 4.13 0.02 2 505 . 102 GLY HA3 H 3.75 0.02 2 506 . 103 SER N N 115.8 0.05 1 507 . 103 SER H H 7.59 0.02 1 508 . 103 SER HA H 4.44 0.02 1 509 . 103 SER HB2 H 3.72 0.02 2 510 . 103 SER HB3 H 3.78 0.02 2 511 . 104 TYR N N 122.2 0.05 1 512 . 104 TYR H H 8.15 0.02 1 513 . 104 TYR HA H 4.67 0.02 1 514 . 104 TYR HB2 H 2.8 0.02 2 515 . 104 TYR HB3 H 2.94 0.02 2 516 . 104 TYR HD1 H 7.07 0.02 3 517 . 104 TYR HE1 H 7.02 0.02 3 518 . 105 THR N N 115.2 0.05 1 519 . 105 THR H H 8.4 0.02 1 520 . 105 THR HA H 4.66 0.02 1 521 . 105 THR HB H 4.13 0.02 1 522 . 105 THR HG2 H 1.15 0.02 1 523 . 106 TRP N N 121.9 0.05 1 524 . 106 TRP H H 8.61 0.02 1 525 . 106 TRP HA H 5.22 0.02 1 526 . 106 TRP HB3 H 2.92 0.02 2 527 . 106 TRP HD1 H 7.21 0.02 2 528 . 106 TRP NE1 N 129.1 0.05 1 529 . 106 TRP HE1 H 10.16 0.02 1 530 . 106 TRP HE3 H 7.5 0.02 1 531 . 106 TRP HZ2 H 7.5 0.02 1 532 . 106 TRP HZ3 H 6.77 0.02 1 533 . 106 TRP HH2 H 6.77 0.02 1 534 . 107 ALA N N 127.3 0.05 1 535 . 107 ALA H H 8.64 0.02 1 536 . 107 ALA HA H 4.7 0.02 1 537 . 107 ALA HB H 1.44 0.02 1 538 . 108 CYS N N 124.5 0.05 1 539 . 108 CYS H H 9.23 0.02 1 540 . 108 CYS HA H 5.72 0.02 1 541 . 108 CYS HB2 H 3.18 0.02 2 542 . 108 CYS HB3 H 3.32 0.02 2 543 . 109 THR N N 122.5 0.05 1 544 . 109 THR H H 9.69 0.02 1 545 . 109 THR HA H 5.37 0.02 1 546 . 109 THR HB H 4.21 0.02 1 547 . 109 THR HG2 H 1.17 0.02 1 548 . 110 SER N N 112.4 0.05 1 549 . 110 SER H H 8.25 0.02 1 550 . 110 SER HA H 5.52 0.02 1 551 . 110 SER HB2 H 3.43 0.02 2 552 . 110 SER HB3 H 4.03 0.02 2 553 . 110 SER HG H 5.79 0.02 1 554 . 111 ASN N N 122 0.05 1 555 . 111 ASN H H 7.89 0.02 1 556 . 111 ASN HA H 5.09 0.02 1 557 . 111 ASN HB2 H 2.74 0.02 2 558 . 111 ASN HB3 H 3.33 0.02 2 559 . 111 ASN ND2 N 108.6 0.05 1 560 . 111 ASN HD21 H 7.12 0.02 2 561 . 111 ASN HD22 H 7.28 0.02 2 562 . 112 ALA N N 123.7 0.05 1 563 . 112 ALA H H 8.72 0.02 1 564 . 112 ALA HA H 4.48 0.02 1 565 . 112 ALA HB H 1.32 0.02 1 566 . 113 ASP N N 118.4 0.05 1 567 . 113 ASP H H 8.22 0.02 1 568 . 113 ASP HA H 4.33 0.02 1 569 . 113 ASP HB2 H 1.32 0.02 2 570 . 113 ASP HB3 H 2.64 0.02 2 571 . 114 ASN N N 121.3 0.05 1 572 . 114 ASN H H 8.39 0.02 1 573 . 114 ASN HA H 4.21 0.02 1 574 . 114 ASN HB2 H 2.68 0.02 2 575 . 114 ASN HB3 H 2.79 0.02 2 576 . 114 ASN ND2 N 113.3 0.05 1 577 . 114 ASN HD21 H 7.09 0.02 2 578 . 114 ASN HD22 H 7.64 0.02 2 579 . 115 LYS N N 116.8 0.05 1 580 . 115 LYS H H 7.21 0.02 1 581 . 115 LYS HA H 4.29 0.02 1 582 . 115 LYS HB2 H 1.23 0.02 2 583 . 115 LYS HB3 H 1.74 0.02 2 584 . 116 TYR N N 116.1 0.05 1 585 . 116 TYR H H 7.65 0.02 1 586 . 116 TYR HA H 4.62 0.02 1 587 . 116 TYR HB2 H 2.5 0.02 2 588 . 116 TYR HB3 H 3.21 0.02 2 589 . 116 TYR HD1 H 7.11 0.02 2 590 . 116 TYR HE1 H 6.83 0.02 2 591 . 117 LEU N N 117.1 0.05 1 592 . 117 LEU H H 8.55 0.02 1 593 . 117 LEU HA H 3.99 0.02 1 594 . 117 LEU HB3 H 1.46 0.02 2 595 . 117 LEU HG H 1.3 0.02 2 596 . 117 LEU HD1 H 0.79 0.02 2 597 . 117 LEU HD2 H 0.35 0.02 2 598 . 121 CYS N N 120.4 0.05 1 599 . 121 CYS H H 7.92 0.02 1 600 . 121 CYS HA H 5.11 0.02 1 601 . 121 CYS HB2 H 2.92 0.02 2 602 . 121 CYS HB3 H 3.16 0.02 2 603 . 122 GLN N N 120.2 0.05 1 604 . 122 GLN H H 7.74 0.02 1 605 . 122 GLN HA H 4.67 0.02 1 606 . 122 GLN HB2 H 1.99 0.02 2 607 . 122 GLN HB3 H 2.15 0.02 2 608 . 122 GLN HG2 H 2.36 0.02 2 609 . 122 GLN HG3 H 2.44 0.02 2 610 . 122 GLN NE2 N 112.1 0.05 1 611 . 122 GLN HE21 H 6.75 0.02 2 612 . 122 GLN HE22 H 7.33 0.02 2 613 . 123 THR N N 117.1 0.05 1 614 . 123 THR H H 8.52 0.02 1 615 . 123 THR HA H 4.67 0.02 1 616 . 123 THR HB H 4.16 0.02 1 617 . 123 THR HG2 H 1.31 0.02 1 618 . 124 ALA N N 127.9 0.05 1 619 . 124 ALA H H 8.53 0.02 1 620 . 124 ALA HA H 4.49 0.02 1 621 . 124 ALA HB H 1.4 0.02 1 622 . 125 THR N N 118.3 0.05 5 623 . 125 THR H H 8.58 0.02 5 624 . 125 THR HA H 4.1 0.02 5 625 . 125 THR HB H 4.28 0.02 5 626 . 125 THR HG2 H 1.18 0.02 5 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-con_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'pilin monomer' _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 10 ALA H 10 ALA HA 4.3 . . 0.1 2 3JHNHA 11 GLN H 11 GLN HA 4.6 . . 0.1 3 3JHNHA 12 LEU H 12 LEU HA 5.1 . . 0.1 4 3JHNHA 13 SER H 13 SER HA 3.1 . . 0.1 5 3JHNHA 14 GLU H 14 GLU HA 4.8 . . 0.1 6 3JHNHA 15 ALA H 15 ALA HA 4.8 . . 0.1 7 3JHNHA 16 MET H 16 MET HA 4.6 . . 0.1 8 3JHNHA 17 THR H 17 THR HA 3.5 . . 0.1 9 3JHNHA 18 LEU H 18 LEU HA 4.6 . . 0.1 10 3JHNHA 19 ALA H 19 ALA HA 3.9 . . 0.1 11 3JHNHA 20 SER H 20 SER HA 3.3 . . 0.1 12 3JHNHA 23 LYS H 23 LYS HA 2.4 . . 0.1 13 3JHNHA 24 THR H 24 THR HA 4.4 . . 0.1 14 3JHNHA 25 LYS H 25 LYS HA 4.4 . . 0.1 15 3JHNHA 26 VAL H 26 VAL HA 5.1 . . 0.1 16 3JHNHA 28 ASP H 28 ASP HA 3.1 . . 0.1 17 3JHNHA 29 ILE H 29 ILE HA 5.9 . . 0.1 18 3JHNHA 30 PHE H 30 PHE HA 3.0 . . 0.1 19 3JHNHA 32 GLN H 32 GLN HA 6.9 . . 0.1 20 3JHNHA 33 ASP H 33 ASP HA 9.3 . . 0.1 21 3JHNHA 35 SER H 35 SER HA 8.8 . . 0.1 22 3JHNHA 36 CYS H 36 CYS HA 7.7 . . 0.1 23 3JHNHA 38 ALA H 38 ALA HA 8.5 . . 0.1 24 3JHNHA 39 ASN H 39 ASN HA 8.0 . . 0.1 25 3JHNHA 40 THR H 40 THR HA 6.3 . . 0.1 26 3JHNHA 41 ALA H 41 ALA HA 7.7 . . 0.1 27 3JHNHA 42 ALA H 42 ALA HA 4.2 . . 0.1 28 3JHNHA 43 THR H 43 THR HA 7.6 . . 0.1 29 3JHNHA 44 ALA H 44 ALA HA 5.8 . . 0.1 30 3JHNHA 46 ILE H 46 ILE HA 8.5 . . 0.1 31 3JHNHA 48 LYS H 48 LYS HA 4.3 . . 0.1 32 3JHNHA 49 ASP H 49 ASP HA 5.3 . . 0.1 33 3JHNHA 50 THR H 50 THR HA 7.9 . . 0.1 34 3JHNHA 51 ASP H 51 ASP HA 8.3 . . 0.1 35 3JHNHA 52 ILE H 52 ILE HA 9.3 . . 0.1 36 3JHNHA 53 ASN H 53 ASN HA 9.3 . . 0.1 37 3JHNHA 55 LYS H 55 LYS HA 5.8 . . 0.1 38 3JHNHA 56 TYR H 56 TYR HA 9.4 . . 0.1 39 3JHNHA 57 VAL H 57 VAL HA 7.6 . . 0.1 40 3JHNHA 58 ALA H 58 ALA HA 7.2 . . 0.1 41 3JHNHA 59 LYS H 59 LYS HA 5.7 . . 0.1 42 3JHNHA 60 VAL H 60 VAL HA 7.8 . . 0.1 43 3JHNHA 61 THR H 61 THR HA 8.3 . . 0.1 44 3JHNHA 62 THR H 62 THR HA 8.9 . . 0.1 45 3JHNHA 65 THR H 65 THR HA 8.9 . . 0.1 46 3JHNHA 66 ALA H 66 ALA HA 4.1 . . 0.1 47 3JHNHA 67 ALA H 67 ALA HA 8.4 . . 0.1 48 3JHNHA 69 SER H 69 SER HA 6.8 . . 0.1 49 3JHNHA 72 CYS H 72 CYS HA 5.4 . . 0.1 50 3JHNHA 73 THR H 73 THR HA 9.2 . . 0.1 51 3JHNHA 74 ILE H 74 ILE HA 9.1 . . 0.1 52 3JHNHA 75 VAL H 75 VAL HA 9.2 . . 0.1 53 3JHNHA 76 ALA H 76 ALA HA 8.3 . . 0.1 54 3JHNHA 77 THR H 77 THR HA 8.9 . . 0.1 55 3JHNHA 78 MET H 78 MET HA 5.3 . . 0.1 56 3JHNHA 80 ALA H 80 ALA HA 7.2 . . 0.1 57 3JHNHA 81 SER H 81 SER HA 7.2 . . 0.1 58 3JHNHA 82 ASP H 82 ASP HA 6.7 . . 0.1 59 3JHNHA 91 THR H 91 THR HA 8.7 . . 0.1 60 3JHNHA 92 LEU H 92 LEU HA 8.0 . . 0.1 61 3JHNHA 93 THR H 93 THR HA 8.8 . . 0.1 62 3JHNHA 94 LEU H 94 LEU HA 9.1 . . 0.1 63 3JHNHA 95 THR H 95 THR HA 9.5 . . 0.1 64 3JHNHA 96 LEU H 96 LEU HA 5.0 . . 0.1 65 3JHNHA 98 ASN H 98 ASN HA 7.0 . . 0.1 66 3JHNHA 99 ALA H 99 ALA HA 4.1 . . 0.1 67 3JHNHA 100 ASP H 100 ASP HA 7.4 . . 0.1 68 3JHNHA 101 LYS H 101 LYS HA 8.7 . . 0.1 69 3JHNHA 103 SER H 103 SER HA 7.2 . . 0.1 70 3JHNHA 104 TYR H 104 TYR HA 4.6 . . 0.1 71 3JHNHA 105 THR H 105 THR HA 8.9 . . 0.1 72 3JHNHA 106 TRP H 106 TRP HA 9.4 . . 0.1 73 3JHNHA 107 ALA H 107 ALA HA 8.0 . . 0.1 74 3JHNHA 108 CYS H 108 CYS HA 8.4 . . 0.1 75 3JHNHA 109 THR H 109 THR HA 7.6 . . 0.1 76 3JHNHA 110 SER H 110 SER HA 6.7 . . 0.1 77 3JHNHA 111 ASN H 111 ASN HA 9.1 . . 0.1 78 3JHNHA 112 ALA H 112 ALA HA 7.0 . . 0.1 79 3JHNHA 115 LYS H 115 LYS HA 4.7 . . 0.1 80 3JHNHA 116 TYR H 116 TYR HA 8.2 . . 0.1 stop_ save_