data_27861 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Characterization of H/D Exchange in Type 1 Pili by Proton-Detected Solid-State NMR and Molecular Dynamics Simulations ; _BMRB_accession_number 27861 _BMRB_flat_file_name bmr27861.str _Entry_type original _Submission_date 2019-04-01 _Accession_date 2019-04-01 _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 Hwang Songhwan . . 2 Oester Carl . . 3 Chevelkov Veniamin . . 4 Giller Karin . . 5 Lange Sascha . . 6 Becker Stefan . . 7 Lange Adam . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 197 "13C chemical shifts" 410 "15N chemical shifts" 199 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-14 update BMRB 'update entry citation' 2019-05-02 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25334 'Entry containing chemical shift assignments for this molecular system.' stop_ _Original_release_date 2019-04-01 save_ ############################# # Citation for this entry # ############################# save_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Characterization of H/D Exchange in Type 1 Pili by Proton-Detected Solid-State NMR and Molecular Dynamics Simulations ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31028572 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hwang Songhwan . . 2 Oester Carl . . 3 Chevelkov Veniamin . . 4 Giller Karin . . 5 Lange Sascha . . 6 Becker Stefan . . 7 Lange Adam . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 73 _Journal_issue 6-7 _Journal_ISSN 1573-5001 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 281 _Page_last 291 _Year 2019 _Details . loop_ _Keyword 'Hydrogen deuterium exchange' 'Molecular dynamics simulation' 'Solid-state NMR' 'Type 1 pili' 'Uropathogenic E. coli' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Type 1 Pili' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Type 1 Pili' $FimA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FimA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FimA _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 160 _Mol_residue_sequence ; MAATTVNGGTVHFKGEVVNA ACAVDAGSVDQTVQLGQVRT ASLAQEGATSSAVGFNIQLN DCDTNVASKAAVAFLGTAID AGHTNVLALQSSAAGSATNV GVQILDRTGAALTLDGATFS SETTLNNGTNTIPFQARYFA TGAATPGAANADATFKVQYQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 ALA 3 2 ALA 4 3 THR 5 4 THR 6 5 VAL 7 6 ASN 8 7 GLY 9 8 GLY 10 9 THR 11 10 VAL 12 11 HIS 13 12 PHE 14 13 LYS 15 14 GLY 16 15 GLU 17 16 VAL 18 17 VAL 19 18 ASN 20 19 ALA 21 20 ALA 22 21 CYS 23 22 ALA 24 23 VAL 25 24 ASP 26 25 ALA 27 26 GLY 28 27 SER 29 28 VAL 30 29 ASP 31 30 GLN 32 31 THR 33 32 VAL 34 33 GLN 35 34 LEU 36 35 GLY 37 36 GLN 38 37 VAL 39 38 ARG 40 39 THR 41 40 ALA 42 41 SER 43 42 LEU 44 43 ALA 45 44 GLN 46 45 GLU 47 46 GLY 48 47 ALA 49 48 THR 50 49 SER 51 50 SER 52 51 ALA 53 52 VAL 54 53 GLY 55 54 PHE 56 55 ASN 57 56 ILE 58 57 GLN 59 58 LEU 60 59 ASN 61 60 ASP 62 61 CYS 63 62 ASP 64 63 THR 65 64 ASN 66 65 VAL 67 66 ALA 68 67 SER 69 68 LYS 70 69 ALA 71 70 ALA 72 71 VAL 73 72 ALA 74 73 PHE 75 74 LEU 76 75 GLY 77 76 THR 78 77 ALA 79 78 ILE 80 79 ASP 81 80 ALA 82 81 GLY 83 82 HIS 84 83 THR 85 84 ASN 86 85 VAL 87 86 LEU 88 87 ALA 89 88 LEU 90 89 GLN 91 90 SER 92 91 SER 93 92 ALA 94 93 ALA 95 94 GLY 96 95 SER 97 96 ALA 98 97 THR 99 98 ASN 100 99 VAL 101 100 GLY 102 101 VAL 103 102 GLN 104 103 ILE 105 104 LEU 106 105 ASP 107 106 ARG 108 107 THR 109 108 GLY 110 109 ALA 111 110 ALA 112 111 LEU 113 112 THR 114 113 LEU 115 114 ASP 116 115 GLY 117 116 ALA 118 117 THR 119 118 PHE 120 119 SER 121 120 SER 122 121 GLU 123 122 THR 124 123 THR 125 124 LEU 126 125 ASN 127 126 ASN 128 127 GLY 129 128 THR 130 129 ASN 131 130 THR 132 131 ILE 133 132 PRO 134 133 PHE 135 134 GLN 136 135 ALA 137 136 ARG 138 137 TYR 139 138 PHE 140 139 ALA 141 140 THR 142 141 GLY 143 142 ALA 144 143 ALA 145 144 THR 146 145 PRO 147 146 GLY 148 147 ALA 149 148 ALA 150 149 ASN 151 150 ALA 152 151 ASP 153 152 ALA 154 153 THR 155 154 PHE 156 155 LYS 157 156 VAL 158 157 GLN 159 158 TYR 160 159 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FimA 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $FimA 'recombinant technology' . Escherichia coli . pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'fibrous protein' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $FimA 87.5 % 80 95 '[U-13C; U-15N; U-2H]' H2O 12.5 % 5 20 'natural abundance' 'sodium phosphate' 10 mM . . 'natural abundance' 'sodium azide' 0.02 w/v . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_(H)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (H)NH' _Sample_label $sample_1 save_ save_3D_(H)CANH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CANH' _Sample_label $sample_1 save_ save_3D_(H)CONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CONH' _Sample_label $sample_1 save_ save_3D_(H)COCA(N)H_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)COCA(N)H' _Sample_label $sample_1 save_ save_3D_(H)CA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CA(CO)NH' _Sample_label $sample_1 save_ save_3D_(H)CO(CA)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CO(CA)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH pressure 1 . atm temperature 295.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D (H)NH' '3D (H)CANH' '3D (H)CONH' '3D (H)COCA(N)H' '3D (H)CA(CO)NH' '3D (H)CO(CA)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Type 1 Pili' _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 4 THR C C 173.421 0.000 1 2 3 4 THR CA C 62.156 0.000 1 3 4 5 THR H H 8.703 0.014 1 4 4 5 THR C C 174.616 0.003 1 5 4 5 THR CA C 61.475 0.023 1 6 4 5 THR N N 122.968 0.059 1 7 5 6 VAL H H 9.452 0.012 1 8 5 6 VAL C C 174.448 0.009 1 9 5 6 VAL CA C 58.360 0.031 1 10 5 6 VAL N N 120.814 0.054 1 11 6 7 ASN H H 8.661 0.010 1 12 6 7 ASN C C 172.455 0.056 1 13 6 7 ASN CA C 55.139 0.030 1 14 6 7 ASN N N 119.890 0.036 1 15 7 8 GLY H H 7.465 0.009 1 16 7 8 GLY C C 171.252 0.104 1 17 7 8 GLY CA C 45.662 0.016 1 18 7 8 GLY N N 111.428 0.076 1 19 8 9 GLY H H 5.859 0.021 1 20 8 9 GLY C C 172.443 0.140 1 21 8 9 GLY CA C 46.466 0.046 1 22 8 9 GLY N N 106.938 0.086 1 23 9 10 THR H H 8.781 0.013 1 24 9 10 THR C C 172.272 0.059 1 25 9 10 THR CA C 62.042 0.054 1 26 9 10 THR N N 119.839 0.103 1 27 10 11 VAL H H 9.143 0.016 1 28 10 11 VAL C C 172.112 0.028 1 29 10 11 VAL CA C 60.210 0.020 1 30 10 11 VAL N N 124.123 0.047 1 31 11 12 HIS H H 8.336 0.005 1 32 11 12 HIS C C 173.156 0.016 1 33 11 12 HIS CA C 53.178 0.007 1 34 11 12 HIS N N 123.658 0.167 1 35 12 13 PHE H H 9.614 0.004 1 36 12 13 PHE C C 176.007 0.037 1 37 12 13 PHE CA C 57.262 0.015 1 38 12 13 PHE N N 123.286 0.044 1 39 13 14 LYS H H 8.776 0.007 1 40 13 14 LYS C C 174.350 0.012 1 41 13 14 LYS CA C 53.330 0.003 1 42 13 14 LYS N N 122.936 0.036 1 43 14 15 GLY H H 7.938 0.008 1 44 14 15 GLY C C 173.308 0.058 1 45 14 15 GLY CA C 46.508 0.034 1 46 14 15 GLY N N 108.921 0.035 1 47 15 16 GLU H H 7.715 0.003 1 48 15 16 GLU C C 173.258 0.008 1 49 15 16 GLU CA C 56.546 0.040 1 50 15 16 GLU N N 117.790 0.063 1 51 16 17 VAL H H 8.988 0.009 1 52 16 17 VAL C C 176.912 0.009 1 53 16 17 VAL CA C 60.067 0.016 1 54 16 17 VAL N N 125.734 0.056 1 55 17 18 VAL H H 9.312 0.004 1 56 17 18 VAL C C 174.236 0.057 1 57 17 18 VAL CA C 58.755 0.009 1 58 17 18 VAL N N 121.117 0.055 1 59 18 19 ASN H H 9.240 0.015 1 60 18 19 ASN C C 173.549 0.039 1 61 18 19 ASN CA C 51.116 0.034 1 62 18 19 ASN N N 122.687 0.074 1 63 19 20 ALA H H 7.555 0.010 1 64 19 20 ALA C C 176.864 0.049 1 65 19 20 ALA CA C 50.897 0.043 1 66 19 20 ALA N N 121.267 0.004 1 67 20 21 ALA H H 7.165 0.019 1 68 20 21 ALA C C 174.530 0.120 1 69 20 21 ALA CA C 54.485 0.047 1 70 20 21 ALA N N 118.333 0.032 1 71 21 22 CYS H H 6.066 0.018 1 72 21 22 CYS C C 171.353 0.035 1 73 21 22 CYS CA C 53.224 0.012 1 74 21 22 CYS N N 104.017 0.170 1 75 22 23 ALA H H 9.060 0.014 1 76 22 23 ALA C C 175.686 0.040 1 77 22 23 ALA CA C 49.943 0.184 1 78 22 23 ALA N N 123.303 0.038 1 79 23 24 VAL H H 9.089 0.012 1 80 23 24 VAL C C 177.004 0.000 1 81 23 24 VAL CA C 65.325 0.076 1 82 23 24 VAL N N 126.075 0.061 1 83 24 25 ASP H H 8.469 0.023 1 84 24 25 ASP C C 177.226 0.147 1 85 24 25 ASP CA C 56.146 0.084 1 86 24 25 ASP N N 127.957 0.089 1 87 25 26 ALA H H 9.559 0.014 1 88 25 26 ALA C C 178.769 0.033 1 89 25 26 ALA CA C 56.375 0.014 1 90 25 26 ALA N N 127.506 0.045 1 91 26 27 GLY H H 8.709 0.010 1 92 26 27 GLY C C 175.099 0.071 1 93 26 27 GLY CA C 46.211 0.011 1 94 26 27 GLY N N 104.517 0.030 1 95 27 28 SER H H 8.160 0.023 1 96 27 28 SER C C 174.403 0.019 1 97 27 28 SER CA C 59.119 0.002 1 98 27 28 SER N N 113.237 0.086 1 99 28 29 VAL H H 7.253 0.032 1 100 28 29 VAL C C 176.328 0.060 1 101 28 29 VAL CA C 64.530 0.100 1 102 28 29 VAL N N 116.390 0.262 1 103 29 30 ASP H H 8.087 0.039 1 104 29 30 ASP C C 174.896 0.000 1 105 29 30 ASP CA C 54.604 0.156 1 106 29 30 ASP N N 123.685 0.124 1 107 30 31 GLN H H 7.838 0.008 1 108 30 31 GLN C C 173.998 0.039 1 109 30 31 GLN CA C 54.804 0.009 1 110 30 31 GLN N N 120.354 0.085 1 111 31 32 THR H H 8.961 0.005 1 112 31 32 THR C C 173.443 0.035 1 113 31 32 THR CA C 62.080 0.023 1 114 31 32 THR N N 119.193 0.028 1 115 32 33 VAL H H 9.342 0.010 1 116 32 33 VAL C C 173.781 0.010 1 117 32 33 VAL CA C 61.100 0.021 1 118 32 33 VAL N N 131.544 0.039 1 119 33 34 GLN H H 8.807 0.005 1 120 33 34 GLN C C 174.884 0.016 1 121 33 34 GLN CA C 54.153 0.007 1 122 33 34 GLN N N 128.507 0.045 1 123 34 35 LEU H H 9.925 0.008 1 124 34 35 LEU C C 177.109 0.010 1 125 34 35 LEU CA C 57.551 0.010 1 126 34 35 LEU N N 127.536 0.028 1 127 35 36 GLY H H 8.636 0.015 1 128 35 36 GLY C C 172.187 0.025 1 129 35 36 GLY CA C 43.785 0.110 1 130 35 36 GLY N N 104.715 0.011 1 131 36 37 GLN H H 6.741 0.022 1 132 36 37 GLN C C 176.106 0.101 1 133 36 37 GLN CA C 53.787 0.048 1 134 36 37 GLN N N 111.295 0.086 1 135 37 38 VAL H H 8.409 0.009 1 136 37 38 VAL C C 172.458 0.017 1 137 37 38 VAL CA C 59.856 0.008 1 138 37 38 VAL N N 117.483 0.085 1 139 38 39 ARG H H 8.765 0.008 1 140 38 39 ARG C C 179.553 0.097 1 141 38 39 ARG CA C 55.714 0.039 1 142 38 39 ARG N N 127.083 0.006 1 143 39 40 THR H H 9.052 0.010 1 144 39 40 THR C C 178.556 0.068 1 145 39 40 THR CA C 65.535 0.023 1 146 39 40 THR N N 115.515 0.026 1 147 40 41 ALA H H 8.304 0.015 1 148 40 41 ALA C C 179.058 0.045 1 149 40 41 ALA CA C 54.489 0.016 1 150 40 41 ALA N N 123.210 0.056 1 151 41 42 SER H H 7.555 0.007 1 152 41 42 SER C C 172.788 0.024 1 153 41 42 SER CA C 59.401 0.090 1 154 41 42 SER N N 112.306 0.030 1 155 42 43 LEU H H 7.355 0.011 1 156 42 43 LEU C C 174.596 0.030 1 157 42 43 LEU CA C 51.743 0.007 1 158 42 43 LEU N N 123.503 0.067 1 159 43 44 ALA H H 7.682 0.011 1 160 43 44 ALA C C 176.707 0.021 1 161 43 44 ALA CA C 53.260 0.009 1 162 43 44 ALA N N 118.736 0.055 1 163 44 45 GLN H H 7.048 0.004 1 164 44 45 GLN C C 172.737 0.007 1 165 44 45 GLN CA C 53.364 0.011 1 166 44 45 GLN N N 112.070 0.037 1 167 45 46 GLU H H 8.531 0.002 1 168 45 46 GLU C C 177.287 0.050 1 169 45 46 GLU CA C 57.039 0.029 1 170 45 46 GLU N N 120.270 0.023 1 171 46 47 GLY H H 8.648 0.015 1 172 46 47 GLY C C 173.764 0.032 1 173 46 47 GLY CA C 44.431 0.007 1 174 46 47 GLY N N 115.149 0.064 1 175 47 48 ALA H H 7.682 0.004 1 176 47 48 ALA C C 175.618 0.059 1 177 47 48 ALA CA C 52.741 0.014 1 178 47 48 ALA N N 123.873 0.026 1 179 48 49 THR H H 8.107 0.003 1 180 48 49 THR C C 175.330 0.017 1 181 48 49 THR CA C 58.321 0.019 1 182 48 49 THR N N 108.147 0.019 1 183 49 50 SER H H 8.825 0.015 1 184 49 50 SER C C 174.633 0.074 1 185 49 50 SER CA C 57.647 0.029 1 186 49 50 SER N N 117.757 0.076 1 187 50 51 SER H H 8.178 0.015 1 188 50 51 SER C C 172.706 0.020 1 189 50 51 SER CA C 59.667 0.030 1 190 50 51 SER N N 114.432 0.043 1 191 51 52 ALA H H 8.688 0.005 1 192 51 52 ALA C C 176.800 0.043 1 193 51 52 ALA CA C 51.150 0.014 1 194 51 52 ALA N N 124.105 0.035 1 195 52 53 VAL H H 8.591 0.007 1 196 52 53 VAL C C 175.255 0.049 1 197 52 53 VAL CA C 60.954 0.029 1 198 52 53 VAL N N 114.593 0.040 1 199 53 54 GLY H H 9.070 0.005 1 200 53 54 GLY C C 173.660 0.029 1 201 53 54 GLY CA C 44.708 0.025 1 202 53 54 GLY N N 111.917 0.013 1 203 54 55 PHE H H 8.417 0.005 1 204 54 55 PHE C C 171.121 0.048 1 205 54 55 PHE CA C 57.237 0.025 1 206 54 55 PHE N N 117.222 0.067 1 207 55 56 ASN H H 9.241 0.002 1 208 55 56 ASN C C 175.252 0.006 1 209 55 56 ASN CA C 51.537 0.003 1 210 55 56 ASN N N 117.334 0.056 1 211 56 57 ILE H H 8.803 0.021 1 212 56 57 ILE C C 173.735 0.027 1 213 56 57 ILE CA C 61.085 0.011 1 214 56 57 ILE N N 119.890 0.051 1 215 57 58 GLN H H 8.826 0.012 1 216 57 58 GLN C C 173.603 0.010 1 217 57 58 GLN CA C 55.107 0.040 1 218 57 58 GLN N N 128.559 0.101 1 219 58 59 LEU H H 9.203 0.009 1 220 58 59 LEU C C 173.755 0.045 1 221 58 59 LEU CA C 52.859 0.015 1 222 58 59 LEU N N 127.484 0.100 1 223 59 60 ASN H H 9.513 0.010 1 224 59 60 ASN C C 176.005 0.012 1 225 59 60 ASN CA C 50.695 0.023 1 226 59 60 ASN N N 118.788 0.078 1 227 60 61 ASP H H 9.629 0.020 1 228 60 61 ASP C C 174.517 0.088 1 229 60 61 ASP CA C 54.160 0.012 1 230 60 61 ASP N N 118.008 0.019 1 231 61 62 CYS H H 8.649 0.015 1 232 61 62 CYS C C 177.562 0.054 1 233 61 62 CYS CA C 56.317 0.033 1 234 61 62 CYS N N 112.204 0.145 1 235 62 63 ASP H H 8.123 0.012 1 236 62 63 ASP C C 178.048 0.070 1 237 62 63 ASP CA C 52.270 0.048 1 238 62 63 ASP N N 122.262 0.064 1 239 63 64 THR H H 8.683 0.009 1 240 63 64 THR C C 176.425 0.044 1 241 63 64 THR CA C 63.074 0.012 1 242 63 64 THR N N 116.242 0.033 1 243 64 65 ASN H H 8.976 0.017 1 244 64 65 ASN C C 176.268 0.040 1 245 64 65 ASN CA C 54.705 0.065 1 246 64 65 ASN N N 119.784 0.176 1 247 65 66 VAL H H 7.867 0.014 1 248 65 66 VAL C C 175.492 0.050 1 249 65 66 VAL CA C 63.976 0.069 1 250 65 66 VAL N N 120.667 0.041 1 251 66 67 ALA H H 7.394 0.004 1 252 66 67 ALA C C 173.692 0.086 1 253 66 67 ALA CA C 52.093 0.009 1 254 66 67 ALA N N 119.494 0.046 1 255 67 68 SER H H 9.013 0.025 1 256 67 68 SER C C 174.873 0.101 1 257 67 68 SER CA C 58.483 0.033 1 258 67 68 SER N N 111.938 0.138 1 259 68 69 LYS H H 8.738 0.007 1 260 68 69 LYS C C 174.366 0.011 1 261 68 69 LYS CA C 55.088 0.035 1 262 68 69 LYS N N 122.778 0.082 1 263 69 70 ALA H H 8.417 0.013 1 264 69 70 ALA C C 176.202 0.010 1 265 69 70 ALA CA C 49.771 0.034 1 266 69 70 ALA N N 119.364 0.046 1 267 70 71 ALA H H 8.822 0.011 1 268 70 71 ALA C C 174.460 0.022 1 269 70 71 ALA CA C 51.447 0.052 1 270 70 71 ALA N N 123.653 0.052 1 271 71 72 VAL H H 8.953 0.001 1 272 71 72 VAL C C 174.026 0.046 1 273 71 72 VAL CA C 60.871 0.030 1 274 71 72 VAL N N 119.890 0.064 1 275 72 73 ALA H H 8.078 0.017 1 276 72 73 ALA C C 176.196 0.079 1 277 72 73 ALA CA C 49.886 0.051 1 278 72 73 ALA N N 127.767 0.092 1 279 73 74 PHE H H 9.953 0.021 1 280 73 74 PHE C C 174.432 0.036 1 281 73 74 PHE CA C 56.983 0.136 1 282 73 74 PHE N N 120.883 0.140 1 283 74 75 LEU H H 9.271 0.009 1 284 74 75 LEU C C 174.865 0.076 1 285 74 75 LEU CA C 53.145 0.025 1 286 74 75 LEU N N 123.476 0.086 1 287 75 76 GLY H H 8.096 0.004 1 288 75 76 GLY C C 169.697 0.037 1 289 75 76 GLY CA C 44.431 0.028 1 290 75 76 GLY N N 111.865 0.026 1 291 76 77 THR H H 8.660 0.011 1 292 76 77 THR C C 173.230 0.045 1 293 76 77 THR CA C 62.922 0.033 1 294 76 77 THR N N 117.565 0.097 1 295 77 78 ALA H H 8.394 0.008 1 296 77 78 ALA C C 177.685 0.031 1 297 77 78 ALA CA C 50.440 0.009 1 298 77 78 ALA N N 130.475 0.045 1 299 78 79 ILE H H 8.232 0.008 1 300 78 79 ILE C C 174.814 0.042 1 301 78 79 ILE CA C 64.597 0.026 1 302 78 79 ILE N N 118.262 0.046 1 303 79 80 ASP H H 7.301 0.007 1 304 79 80 ASP C C 176.114 0.016 1 305 79 80 ASP CA C 54.180 0.023 1 306 79 80 ASP N N 112.878 0.072 1 307 80 81 ALA H H 8.313 0.013 1 308 80 81 ALA C C 178.500 0.006 1 309 80 81 ALA CA C 54.243 0.021 1 310 80 81 ALA N N 120.231 0.070 1 311 81 82 GLY H H 8.781 0.021 1 312 81 82 GLY C C 174.062 0.070 1 313 81 82 GLY CA C 44.823 0.004 1 314 81 82 GLY N N 105.660 0.041 1 315 82 83 HIS H H 7.923 0.009 1 316 82 83 HIS C C 174.600 0.000 1 317 82 83 HIS CA C 54.995 0.018 1 318 82 83 HIS N N 122.163 0.065 1 319 83 84 THR H H 8.142 0.013 1 320 83 84 THR C C 174.595 0.036 1 321 83 84 THR CA C 63.432 0.045 1 322 83 84 THR N N 109.293 0.070 1 323 84 85 ASN H H 7.619 0.011 1 324 84 85 ASN C C 174.131 0.110 1 325 84 85 ASN CA C 51.236 0.036 1 326 84 85 ASN N N 116.876 0.104 1 327 85 86 VAL H H 7.326 0.007 1 328 85 86 VAL C C 172.969 0.025 1 329 85 86 VAL CA C 61.951 0.019 1 330 85 86 VAL N N 121.278 0.026 1 331 86 87 LEU H H 9.907 0.007 1 332 86 87 LEU C C 175.836 0.057 1 333 86 87 LEU CA C 54.744 0.004 1 334 86 87 LEU N N 131.745 0.028 1 335 87 88 ALA H H 9.248 0.011 1 336 87 88 ALA C C 175.817 0.126 1 337 87 88 ALA CA C 51.144 0.005 1 338 87 88 ALA N N 126.636 0.036 1 339 88 89 LEU H H 8.620 0.005 1 340 88 89 LEU C C 179.376 0.026 1 341 88 89 LEU CA C 53.546 0.011 1 342 88 89 LEU N N 117.821 0.054 1 343 89 90 GLN H H 8.919 0.004 1 344 89 90 GLN C C 176.625 0.014 1 345 89 90 GLN CA C 54.426 0.021 1 346 89 90 GLN N N 114.371 0.049 1 347 90 91 SER H H 8.606 0.016 1 348 90 91 SER C C 173.138 0.047 1 349 90 91 SER CA C 63.466 0.024 1 350 90 91 SER N N 112.545 0.129 1 351 91 92 SER H H 7.705 0.008 1 352 91 92 SER C C 173.295 0.031 1 353 91 92 SER CA C 58.273 0.011 1 354 91 92 SER N N 115.594 0.053 1 355 92 93 ALA H H 8.859 0.014 1 356 92 93 ALA C C 175.085 0.006 1 357 92 93 ALA CA C 54.243 0.032 1 358 92 93 ALA N N 120.262 0.043 1 359 93 94 ALA H H 7.152 0.020 1 360 93 94 ALA C C 179.345 0.034 1 361 93 94 ALA CA C 50.426 0.009 1 362 93 94 ALA N N 115.550 0.257 1 363 94 95 GLY H H 9.362 0.005 1 364 94 95 GLY C C 174.901 0.024 1 365 94 95 GLY CA C 46.254 0.024 1 366 94 95 GLY N N 107.219 0.066 1 367 95 96 SER H H 7.848 0.015 1 368 95 96 SER C C 174.330 0.049 1 369 95 96 SER CA C 58.910 0.018 1 370 95 96 SER N N 115.605 0.025 1 371 96 97 ALA H H 8.891 0.010 1 372 96 97 ALA C C 176.997 0.108 1 373 96 97 ALA CA C 52.944 0.031 1 374 96 97 ALA N N 126.988 0.022 1 375 97 98 THR H H 7.246 0.009 1 376 97 98 THR C C 173.180 0.006 1 377 97 98 THR CA C 60.338 0.016 1 378 97 98 THR N N 110.386 0.018 1 379 98 99 ASN H H 9.034 0.006 1 380 98 99 ASN C C 173.636 0.016 1 381 98 99 ASN CA C 53.865 0.043 1 382 98 99 ASN N N 113.087 0.020 1 383 99 100 VAL H H 7.264 0.007 1 384 99 100 VAL C C 172.834 0.008 1 385 99 100 VAL CA C 59.947 0.013 1 386 99 100 VAL N N 112.749 0.026 1 387 100 101 GLY H H 8.574 0.005 1 388 100 101 GLY C C 172.353 0.018 1 389 100 101 GLY CA C 44.904 0.011 1 390 100 101 GLY N N 111.839 0.059 1 391 101 102 VAL H H 8.635 0.007 1 392 101 102 VAL C C 174.966 0.043 1 393 101 102 VAL CA C 61.454 0.011 1 394 101 102 VAL N N 121.214 0.023 1 395 102 103 GLN H H 9.261 0.003 1 396 102 103 GLN C C 173.458 0.023 1 397 102 103 GLN CA C 54.135 0.013 1 398 102 103 GLN N N 123.450 0.026 1 399 103 104 ILE H H 9.461 0.016 1 400 103 104 ILE C C 173.913 0.037 1 401 103 104 ILE CA C 60.477 0.024 1 402 103 104 ILE N N 123.273 0.049 1 403 104 105 LEU H H 9.466 0.008 1 404 104 105 LEU C C 177.976 0.049 1 405 104 105 LEU CA C 52.215 0.008 1 406 104 105 LEU N N 126.242 0.020 1 407 105 106 ASP H H 8.457 0.018 1 408 105 106 ASP C C 177.456 0.113 1 409 105 106 ASP CA C 51.466 0.015 1 410 105 106 ASP N N 118.212 0.068 1 411 106 107 ARG H H 7.910 0.023 1 412 106 107 ARG C C 177.613 0.046 1 413 106 107 ARG CA C 57.844 0.018 1 414 106 107 ARG N N 110.435 0.115 1 415 107 108 THR H H 8.925 0.031 1 416 107 108 THR C C 173.549 0.038 1 417 107 108 THR CA C 61.768 0.016 1 418 107 108 THR N N 117.791 0.073 1 419 108 109 GLY H H 8.627 0.024 1 420 108 109 GLY C C 173.459 0.104 1 421 108 109 GLY CA C 45.550 0.050 1 422 108 109 GLY N N 109.785 0.086 1 423 109 110 ALA H H 7.263 0.013 1 424 109 110 ALA C C 176.190 0.062 1 425 109 110 ALA CA C 51.086 0.022 1 426 109 110 ALA N N 123.284 0.043 1 427 110 111 ALA H H 8.250 0.003 1 428 110 111 ALA C C 178.599 0.070 1 429 110 111 ALA CA C 51.403 0.009 1 430 110 111 ALA N N 124.036 0.022 1 431 111 112 LEU H H 8.811 0.008 1 432 111 112 LEU C C 177.138 0.094 1 433 111 112 LEU CA C 54.525 0.067 1 434 111 112 LEU N N 126.525 0.040 1 435 112 113 THR H H 8.043 0.031 1 436 112 113 THR C C 174.679 0.146 1 437 112 113 THR CA C 64.474 0.065 1 438 112 113 THR N N 118.398 0.098 1 439 113 114 LEU H H 7.527 0.006 1 440 113 114 LEU C C 177.667 0.031 1 441 113 114 LEU CA C 54.718 0.024 1 442 113 114 LEU N N 130.884 0.082 1 443 114 115 ASP H H 7.824 0.009 1 444 114 115 ASP C C 177.430 0.026 1 445 114 115 ASP CA C 53.208 0.029 1 446 114 115 ASP N N 117.461 0.007 1 447 115 116 GLY H H 8.841 0.018 1 448 115 116 GLY C C 172.000 0.000 1 449 115 116 GLY CA C 46.710 0.005 1 450 115 116 GLY N N 109.684 0.041 1 451 116 117 ALA H H 7.993 0.016 1 452 116 117 ALA C C 175.473 0.082 1 453 116 117 ALA CA C 51.268 0.094 1 454 116 117 ALA N N 119.590 0.000 1 455 117 118 THR H H 8.131 0.020 1 456 117 118 THR C C 174.026 0.016 1 457 117 118 THR CA C 62.003 0.044 1 458 117 118 THR N N 120.401 0.098 1 459 118 119 PHE H H 8.793 0.001 1 460 118 119 PHE C C 176.896 0.006 1 461 118 119 PHE CA C 60.027 0.019 1 462 118 119 PHE N N 126.582 0.022 1 463 119 120 SER H H 9.398 0.014 1 464 119 120 SER C C 172.653 0.000 1 465 119 120 SER CA C 58.117 0.003 1 466 119 120 SER N N 115.726 0.142 1 467 120 121 SER H H 8.887 0.005 1 468 120 121 SER C C 176.432 0.000 1 469 120 121 SER CA C 60.417 0.023 1 470 120 121 SER N N 114.121 0.191 1 471 121 122 GLU H H 9.184 0.013 1 472 121 122 GLU C C 176.804 0.049 1 473 121 122 GLU CA C 57.000 0.012 1 474 121 122 GLU N N 128.221 0.054 1 475 122 123 THR H H 9.046 0.004 1 476 122 123 THR C C 172.400 0.000 1 477 122 123 THR CA C 62.257 0.023 1 478 122 123 THR N N 119.601 0.068 1 479 123 124 THR H H 9.310 0.009 1 480 123 124 THR C C 173.636 0.099 1 481 123 124 THR CA C 64.102 0.039 1 482 123 124 THR N N 124.307 0.095 1 483 124 125 LEU H H 8.425 0.008 1 484 124 125 LEU C C 178.036 0.079 1 485 124 125 LEU CA C 53.740 0.042 1 486 124 125 LEU N N 126.332 0.057 1 487 125 126 ASN H H 9.382 0.027 1 488 125 126 ASN C C 175.419 0.043 1 489 125 126 ASN CA C 51.594 0.005 1 490 125 126 ASN N N 116.144 0.059 1 491 126 127 ASN H H 9.661 0.014 1 492 126 127 ASN C C 178.043 0.050 1 493 126 127 ASN CA C 54.237 0.037 1 494 126 127 ASN N N 121.497 0.030 1 495 127 128 GLY H H 9.610 0.024 1 496 127 128 GLY C C 174.513 0.064 1 497 127 128 GLY CA C 46.467 0.052 1 498 127 128 GLY N N 114.589 0.120 1 499 128 129 THR H H 8.881 0.012 1 500 128 129 THR C C 174.350 0.032 1 501 128 129 THR CA C 63.642 0.011 1 502 128 129 THR N N 125.678 0.044 1 503 129 130 ASN H H 9.933 0.012 1 504 129 130 ASN C C 172.933 0.065 1 505 129 130 ASN CA C 52.352 0.037 1 506 129 130 ASN N N 124.279 0.122 1 507 130 131 THR H H 9.188 0.009 1 508 130 131 THR C C 172.244 0.074 1 509 130 131 THR CA C 62.169 0.055 1 510 130 131 THR N N 120.049 0.080 1 511 131 132 ILE H H 8.789 0.000 1 512 131 132 ILE C C 173.871 0.000 1 513 131 132 ILE CA C 57.037 0.000 1 514 131 132 ILE N N 126.677 0.238 1 515 132 133 PRO C C 174.623 0.000 1 516 132 133 PRO CA C 62.532 0.000 1 517 132 133 PRO N N 124.000 0.000 1 518 133 134 PHE H H 8.189 0.005 1 519 133 134 PHE C C 176.140 0.016 1 520 133 134 PHE CA C 56.712 0.033 1 521 133 134 PHE N N 115.428 0.062 1 522 134 135 GLN H H 8.865 0.009 1 523 134 135 GLN C C 174.574 0.004 1 524 134 135 GLN CA C 54.356 0.017 1 525 134 135 GLN N N 117.366 0.009 1 526 135 136 ALA H H 9.355 0.008 1 527 135 136 ALA C C 175.272 0.018 1 528 135 136 ALA CA C 49.841 0.025 1 529 135 136 ALA N N 121.309 0.013 1 530 136 137 ARG H H 8.359 0.005 1 531 136 137 ARG C C 172.991 0.012 1 532 136 137 ARG CA C 53.629 0.050 1 533 136 137 ARG N N 114.270 0.037 1 534 137 138 TYR H H 9.168 0.011 1 535 137 138 TYR C C 174.939 0.028 1 536 137 138 TYR CA C 58.126 0.030 1 537 137 138 TYR N N 118.727 0.070 1 538 138 139 PHE H H 9.077 0.006 1 539 138 139 PHE C C 173.383 0.024 1 540 138 139 PHE CA C 56.290 0.015 1 541 138 139 PHE N N 123.049 0.029 1 542 139 140 ALA H H 8.623 0.009 1 543 139 140 ALA C C 175.742 0.064 1 544 139 140 ALA CA C 50.505 0.010 1 545 139 140 ALA N N 130.818 0.033 1 546 140 141 THR H H 8.243 0.008 1 547 140 141 THR C C 173.981 0.014 1 548 140 141 THR CA C 60.914 0.034 1 549 140 141 THR N N 112.533 0.085 1 550 141 142 GLY H H 7.495 0.003 1 551 141 142 GLY C C 169.600 0.028 1 552 141 142 GLY CA C 44.151 0.036 1 553 141 142 GLY N N 110.582 0.030 1 554 142 143 ALA H H 8.331 0.008 1 555 142 143 ALA C C 177.263 0.009 1 556 142 143 ALA CA C 52.155 0.029 1 557 142 143 ALA N N 122.040 0.060 1 558 143 144 ALA H H 8.499 0.005 1 559 143 144 ALA C C 177.971 0.029 1 560 143 144 ALA CA C 52.477 0.044 1 561 143 144 ALA N N 129.901 0.021 1 562 144 145 THR H H 7.779 0.004 1 563 144 145 THR C C 171.360 0.011 1 564 144 145 THR CA C 58.264 0.004 1 565 144 145 THR N N 110.791 0.024 1 566 145 146 PRO C C 176.414 0.017 1 567 145 146 PRO CA C 62.652 0.000 1 568 145 146 PRO N N 128.200 0.000 1 569 146 147 GLY H H 8.694 0.005 1 570 146 147 GLY C C 172.496 0.030 1 571 146 147 GLY CA C 44.333 0.054 1 572 146 147 GLY N N 107.502 0.035 1 573 147 148 ALA H H 8.701 0.010 1 574 147 148 ALA C C 177.094 0.077 1 575 147 148 ALA CA C 54.068 0.040 1 576 147 148 ALA N N 123.132 0.023 1 577 148 149 ALA H H 8.760 0.032 1 578 148 149 ALA C C 173.834 0.072 1 579 148 149 ALA CA C 51.128 0.029 1 580 148 149 ALA N N 128.629 0.128 1 581 149 150 ASN H H 8.491 0.008 1 582 149 150 ASN C C 173.813 0.030 1 583 149 150 ASN CA C 51.268 0.031 1 584 149 150 ASN N N 121.081 0.043 1 585 150 151 ALA H H 8.949 0.004 1 586 150 151 ALA C C 175.477 0.017 1 587 150 151 ALA CA C 52.206 0.056 1 588 150 151 ALA N N 121.270 0.027 1 589 151 152 ASP H H 9.424 0.013 1 590 151 152 ASP C C 172.977 0.059 1 591 151 152 ASP CA C 54.271 0.055 1 592 151 152 ASP N N 118.743 0.013 1 593 152 153 ALA H H 9.040 0.008 1 594 152 153 ALA C C 176.100 0.040 1 595 152 153 ALA CA C 51.194 0.043 1 596 152 153 ALA N N 122.141 0.059 1 597 153 154 THR H H 8.998 0.007 1 598 153 154 THR C C 173.865 0.004 1 599 153 154 THR CA C 60.435 0.018 1 600 153 154 THR N N 111.177 0.026 1 601 154 155 PHE H H 8.589 0.004 1 602 154 155 PHE C C 173.693 0.000 1 603 154 155 PHE CA C 55.463 0.027 1 604 154 155 PHE N N 115.210 0.058 1 605 155 156 LYS H H 8.636 0.016 1 606 155 156 LYS C C 174.302 0.032 1 607 155 156 LYS CA C 54.101 0.002 1 608 155 156 LYS N N 119.566 0.016 1 609 156 157 VAL H H 8.869 0.008 1 610 156 157 VAL C C 173.056 0.014 1 611 156 157 VAL CA C 60.945 0.013 1 612 156 157 VAL N N 120.091 0.082 1 613 157 158 GLN H H 9.159 0.011 1 614 157 158 GLN C C 173.843 0.033 1 615 157 158 GLN CA C 53.478 0.025 1 616 157 158 GLN N N 126.354 0.032 1 617 158 159 TYR H H 9.159 0.010 1 618 158 159 TYR C C 175.692 0.045 1 619 158 159 TYR CA C 56.523 0.019 1 620 158 159 TYR N N 126.262 0.054 1 621 159 160 GLN H H 8.597 0.004 1 622 159 160 GLN C C 179.267 0.000 1 623 159 160 GLN CA C 57.590 0.000 1 624 159 160 GLN N N 125.846 0.016 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details 'Peak splitting' loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D (H)NH' '3D (H)CANH' '3D (H)CONH' '3D (H)COCA(N)H' '3D (H)CA(CO)NH' '3D (H)CO(CA)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Type 1 Pili' _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 6 7 ASN C C 177.047 0.000 1 2 7 8 GLY H H 6.717 0.008 1 3 7 8 GLY C C 170.758 0.062 1 4 7 8 GLY CA C 46.811 0.037 1 5 7 8 GLY N N 114.468 0.044 1 6 8 9 GLY H H 6.440 0.005 1 7 8 9 GLY C C 171.472 0.010 1 8 8 9 GLY CA C 46.332 0.045 1 9 8 9 GLY N N 104.031 0.065 1 10 9 10 THR H H 8.421 0.006 1 11 9 10 THR C C 172.490 0.000 1 12 9 10 THR CA C 61.999 0.056 1 13 9 10 THR N N 117.670 0.120 1 14 15 16 GLU H H 7.771 0.009 1 15 15 16 GLU C C 173.828 0.034 1 16 15 16 GLU CA C 55.868 0.023 1 17 15 16 GLU N N 115.092 0.063 1 18 16 17 VAL H H 8.790 0.011 1 19 16 17 VAL C C 176.849 0.000 1 20 16 17 VAL CA C 59.968 0.000 1 21 16 17 VAL N N 122.880 0.070 1 22 17 18 VAL C C 174.427 0.000 1 23 17 18 VAL CA C 58.715 0.000 1 24 18 19 ASN H H 9.370 0.006 1 25 18 19 ASN C C 173.052 0.052 1 26 18 19 ASN CA C 51.198 0.027 1 27 18 19 ASN N N 123.823 0.117 1 28 19 20 ALA H H 7.500 0.005 1 29 19 20 ALA C C 176.723 0.000 1 30 19 20 ALA CA C 50.902 0.000 1 31 19 20 ALA N N 120.276 0.068 1 32 36 37 GLN C C 175.205 0.071 1 33 36 37 GLN CA C 53.762 0.036 1 34 37 38 VAL H H 8.521 0.010 1 35 37 38 VAL C C 172.411 0.020 1 36 37 38 VAL CA C 59.844 0.002 1 37 37 38 VAL N N 118.540 0.012 1 38 38 39 ARG H H 8.692 0.005 1 39 38 39 ARG C C 179.462 0.000 1 40 38 39 ARG CA C 55.672 0.000 1 41 38 39 ARG N N 126.857 0.082 1 42 71 72 VAL C C 174.015 0.000 1 43 71 72 VAL CA C 61.140 0.000 1 44 72 73 ALA H H 8.882 0.008 1 45 72 73 ALA C C 176.981 0.072 1 46 72 73 ALA CA C 49.817 0.013 1 47 72 73 ALA N N 129.503 0.088 1 48 73 74 PHE H H 10.019 0.017 1 49 73 74 PHE C C 174.442 0.002 1 50 73 74 PHE CA C 57.110 0.000 1 51 73 74 PHE N N 123.151 0.160 1 52 74 75 LEU H H 9.295 0.002 1 53 74 75 LEU CA C 53.091 0.000 1 54 74 75 LEU N N 124.032 0.045 1 55 127 128 GLY H H 9.295 0.016 1 56 127 128 GLY C C 174.750 0.036 1 57 127 128 GLY CA C 45.769 0.018 1 58 127 128 GLY N N 113.282 0.017 1 59 128 129 THR H H 9.212 0.013 1 60 128 129 THR C C 175.621 0.061 1 61 128 129 THR CA C 62.963 0.004 1 62 128 129 THR N N 125.167 0.098 1 63 129 130 ASN H H 10.213 0.023 1 64 129 130 ASN C C 172.315 0.015 1 65 129 130 ASN CA C 52.822 0.042 1 66 129 130 ASN N N 126.575 0.026 1 67 153 154 THR H H 8.824 0.004 1 68 153 154 THR C C 173.345 0.027 1 69 153 154 THR CA C 60.300 0.089 1 70 153 154 THR N N 110.767 0.028 1 71 154 155 PHE H H 8.457 0.011 1 72 154 155 PHE C C 174.367 0.025 1 73 154 155 PHE CA C 54.956 0.006 1 74 154 155 PHE N N 114.938 0.013 1 stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details 'Peak splitting' loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D (H)NH' '3D (H)CANH' '3D (H)CONH' '3D (H)COCA(N)H' '3D (H)CA(CO)NH' '3D (H)CO(CA)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Type 1 Pili' _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 4 THR C C 175.255 0.000 1 2 3 4 THR CA C 61.694 0.000 1 3 4 5 THR H H 8.813 0.009 1 4 4 5 THR C C 173.170 0.000 1 5 4 5 THR CA C 60.766 0.039 1 6 4 5 THR N N 116.177 0.056 1 7 5 6 VAL H H 8.402 0.014 1 8 5 6 VAL C C 174.740 0.041 1 9 5 6 VAL CA C 59.044 0.047 1 10 5 6 VAL N N 114.555 0.064 1 11 6 7 ASN H H 8.327 0.011 1 12 6 7 ASN CA C 54.562 0.000 1 13 6 7 ASN N N 123.970 0.109 1 14 8 9 GLY C C 172.495 0.000 1 15 8 9 GLY CA C 46.249 0.000 1 16 9 10 THR H H 8.675 0.024 1 17 9 10 THR C C 172.284 0.022 1 18 9 10 THR CA C 61.732 0.080 1 19 9 10 THR N N 118.994 0.151 1 20 10 11 VAL H H 9.056 0.003 1 21 10 11 VAL C C 172.259 0.049 1 22 10 11 VAL CA C 60.131 0.046 1 23 10 11 VAL N N 124.139 0.001 1 24 11 12 HIS H H 8.628 0.012 1 25 11 12 HIS C C 173.195 0.000 1 26 11 12 HIS CA C 53.222 0.000 1 27 11 12 HIS N N 121.397 0.131 1 28 21 22 CYS C C 171.504 0.000 1 29 21 22 CYS CA C 53.064 0.000 1 30 22 23 ALA H H 9.253 0.021 1 31 22 23 ALA C C 175.605 0.000 1 32 22 23 ALA CA C 50.121 0.087 1 33 22 23 ALA N N 123.964 0.118 1 34 24 25 ASP C C 177.331 0.000 1 35 24 25 ASP CA C 56.370 0.000 1 36 25 26 ALA H H 9.467 0.028 1 37 25 26 ALA N N 127.477 0.202 1 38 27 28 SER C C 174.647 0.000 1 39 27 28 SER CA C 59.111 0.000 1 40 28 29 VAL H H 7.222 0.020 1 41 28 29 VAL CA C 64.520 0.000 1 42 28 29 VAL N N 115.643 0.156 1 43 35 36 GLY H H 8.737 0.015 1 44 35 36 GLY N N 104.971 0.000 1 45 38 39 ARG C C 179.582 0.000 1 46 38 39 ARG CA C 55.762 0.000 1 47 39 40 THR H H 9.177 0.020 1 48 39 40 THR C C 178.426 0.000 1 49 39 40 THR CA C 65.532 0.000 1 50 39 40 THR N N 115.506 0.012 1 51 57 58 GLN H H 8.993 0.021 1 52 57 58 GLN C C 173.993 0.000 1 53 57 58 GLN CA C 55.327 0.000 1 54 57 58 GLN N N 128.486 0.082 1 55 59 60 ASN C C 176.467 0.000 1 56 59 60 ASN CA C 50.663 0.000 1 57 60 61 ASP H H 9.488 0.012 1 58 60 61 ASP C C 174.733 0.011 1 59 60 61 ASP CA C 54.144 0.014 1 60 60 61 ASP N N 117.392 0.059 1 61 67 68 SER H H 9.062 0.000 1 62 67 68 SER N N 112.323 0.000 1 63 112 113 THR H H 8.341 0.021 1 64 112 113 THR C C 174.796 0.000 1 65 112 113 THR CA C 64.416 0.021 1 66 112 113 THR N N 118.390 0.020 1 67 113 114 LEU H H 7.517 0.004 1 68 113 114 LEU C C 177.768 0.000 1 69 113 114 LEU CA C 54.866 0.000 1 70 113 114 LEU N N 130.045 0.016 1 71 114 115 ASP H H 8.613 0.004 1 72 114 115 ASP C C 176.818 0.000 1 73 114 115 ASP CA C 51.092 0.002 1 74 114 115 ASP N N 117.872 0.028 1 75 116 117 ALA CA C 51.044 0.000 1 76 117 118 THR H H 7.977 0.006 1 77 117 118 THR C C 173.865 0.000 1 78 117 118 THR CA C 61.961 0.005 1 79 117 118 THR N N 120.437 0.112 1 80 118 119 PHE H H 8.789 0.011 1 81 118 119 PHE C C 176.816 0.000 1 82 118 119 PHE CA C 59.964 0.000 1 83 118 119 PHE N N 125.966 0.071 1 84 121 122 GLU H H 9.184 0.000 1 85 121 122 GLU CA C 56.697 0.000 1 86 121 122 GLU N N 128.032 0.000 1 87 146 147 GLY H H 8.876 0.000 1 88 146 147 GLY CA C 44.401 0.000 1 89 146 147 GLY N N 107.634 0.000 1 90 147 148 ALA CA C 53.920 0.000 1 91 148 149 ALA H H 8.649 0.000 1 92 148 149 ALA N N 128.441 0.000 1 93 155 156 LYS H H 8.526 0.000 1 94 155 156 LYS CA C 53.210 0.009 1 95 155 156 LYS N N 120.502 0.000 1 96 156 157 VAL H H 8.875 0.012 1 97 156 157 VAL C C 173.378 0.030 1 98 156 157 VAL CA C 60.185 0.052 1 99 156 157 VAL N N 125.451 0.050 1 100 157 158 GLN H H 9.045 0.009 1 101 157 158 GLN C C 173.710 0.000 1 102 157 158 GLN CA C 53.428 0.000 1 103 157 158 GLN N N 123.800 0.000 1 104 158 159 TYR C C 175.555 0.000 1 105 158 159 TYR CA C 55.735 0.000 1 106 159 160 GLN H H 8.671 0.027 1 107 159 160 GLN CA C 57.280 0.000 1 108 159 160 GLN N N 126.809 0.011 1 stop_ save_