data_19255 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone amide chemical shifts and relaxation data (T1-T2) for the Y48A mutant of the FimH adhesin carbohydrate-binding domain ; _BMRB_accession_number 19255 _BMRB_flat_file_name bmr19255.str _Entry_type original _Submission_date 2013-05-22 _Accession_date 2013-05-22 _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 Vanwetswinkel Sophie . . 2 'Van Nuland' N. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 189 "15N chemical shifts" 171 "T1 relaxation values" 132 "T2 relaxation values" 132 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-04 update author 'update entry citation' 2014-02-13 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19066 'FimH adhesin carbohydrate-binding domain' 19254 'FimH Y48A mutant - Heptyl-mannose complex' 19256 'FimH -heptyl-mannose complex' stop_ _Original_release_date 2013-05-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Study of the Structural and Dynamic Effects in the FimH Adhesin upon alfa-D-Heptyl Mannose Binding ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24476493 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vanwetswinkel Sophie . . 2 Volkov Alexander N. . 3 Sterckx Yann G.J. . 4 Garcia-Pino Abel . . 5 Buts Lieven . . 6 Vranken Wim F. . 7 Bouckaert Julie . . 8 Roy Rene . . 9 Wyns Lode . . 10 'van Nuland' Nico A.J. . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_name_full 'Journal of medicinal chemistry' _Journal_volume 57 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1416 _Page_last 1427 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'FimH Y48A mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'FIMH Y48A mutant' $FIMH_Y48A_mutant stop_ _System_molecular_weight 16904.8881 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FIMH_Y48A_mutant _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FIMH_Y48A_mutant _Molecular_mass 16904.8881 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 158 _Mol_residue_sequence ; FACKTANGTAIPIGGGSANV YVNLAPVVNVGQNLVVDLST QIFCHNDAPETITDYVTLQR GSAYGGVLSNFSGTVKYSGS SYPFPTTSETPRVVYNSRTD KPWPVALYLTPVSSAGGVAI KAGSLIAVLILRQTNNYNSD DFQFVWNIYANNDVVVPT ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 ALA 3 CYS 4 LYS 5 THR 6 ALA 7 ASN 8 GLY 9 THR 10 ALA 11 ILE 12 PRO 13 ILE 14 GLY 15 GLY 16 GLY 17 SER 18 ALA 19 ASN 20 VAL 21 TYR 22 VAL 23 ASN 24 LEU 25 ALA 26 PRO 27 VAL 28 VAL 29 ASN 30 VAL 31 GLY 32 GLN 33 ASN 34 LEU 35 VAL 36 VAL 37 ASP 38 LEU 39 SER 40 THR 41 GLN 42 ILE 43 PHE 44 CYS 45 HIS 46 ASN 47 ASP 48 ALA 49 PRO 50 GLU 51 THR 52 ILE 53 THR 54 ASP 55 TYR 56 VAL 57 THR 58 LEU 59 GLN 60 ARG 61 GLY 62 SER 63 ALA 64 TYR 65 GLY 66 GLY 67 VAL 68 LEU 69 SER 70 ASN 71 PHE 72 SER 73 GLY 74 THR 75 VAL 76 LYS 77 TYR 78 SER 79 GLY 80 SER 81 SER 82 TYR 83 PRO 84 PHE 85 PRO 86 THR 87 THR 88 SER 89 GLU 90 THR 91 PRO 92 ARG 93 VAL 94 VAL 95 TYR 96 ASN 97 SER 98 ARG 99 THR 100 ASP 101 LYS 102 PRO 103 TRP 104 PRO 105 VAL 106 ALA 107 LEU 108 TYR 109 LEU 110 THR 111 PRO 112 VAL 113 SER 114 SER 115 ALA 116 GLY 117 GLY 118 VAL 119 ALA 120 ILE 121 LYS 122 ALA 123 GLY 124 SER 125 LEU 126 ILE 127 ALA 128 VAL 129 LEU 130 ILE 131 LEU 132 ARG 133 GLN 134 THR 135 ASN 136 ASN 137 TYR 138 ASN 139 SER 140 ASP 141 ASP 142 PHE 143 GLN 144 PHE 145 VAL 146 TRP 147 ASN 148 ILE 149 TYR 150 ALA 151 ASN 152 ASN 153 ASP 154 VAL 155 VAL 156 VAL 157 PRO 158 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP A2IC68_ECOLX A2IC68 . . . . . 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 _Details $FIMH_Y48A_mutant 'E. coli' 562 Bacteria . Escherichia coli J96 'N-TERMINAL LECTIN DOMAIN, RESIDUES 22-179' 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 $FIMH_Y48A_mutant 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) pET24a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'FimH_Y48A 0.0011 M, sodium phosphate 0.020000 M, sodium chloride 0.100000 M' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FIMH_Y48A_mutant 0.0011 M '[U-100% 15N]' 'sodium phosphate' 0.02 M 'natural abundance' 'sodium chloride' 0.1 M 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.1 _Details . save_ save_nmrDraw_any _Saveframe_category software _Name NMRDraw _Version any _Details . save_ save_nmrPipe_any _Saveframe_category software _Name NMRPipe _Version any _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Direct-Drive _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(inverse_recovery)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (inverse recovery)' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(CPMG)_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (CPMG)' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.0], temp [298], pressure [1.0], ionStrength [0.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.12 . M pH 6.000 . pH pressure 1.000 . atm temperature 298.000 . 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 HDO H 1 proton ppm 4.7 internal indirect . . . 1 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/3zpd/ebi/EBI-55996.csh' loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' 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 'FIMH Y48A mutant' _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 2 2 ALA H H 6.78866 0 . 2 2 2 ALA N N 129.16984 0 . 3 3 3 CYS H H 7.79390 0 . 4 3 3 CYS N N 112.24906 0 . 5 4 4 LYS H H 10.00162 0 . 6 4 4 LYS N N 121.24398 0 . 7 5 5 THR H H 8.80318 0 . 8 5 5 THR N N 109.53710 0 . 9 6 6 ALA H H 8.67880 0 . 10 6 6 ALA N N 123.50651 0 . 11 7 7 ASN H H 8.14324 0 . 12 7 7 ASN HD21 H 7.09079 0 . 13 7 7 ASN HD22 H 7.83010 0 . 14 7 7 ASN N N 112.98622 0 . 15 7 7 ASN ND2 N 112.61949 0 . 16 8 8 GLY H H 8.08212 0 . 17 8 8 GLY N N 107.78406 0 . 18 9 9 THR H H 7.78124 0 . 19 9 9 THR N N 118.44485 0 . 20 10 10 ALA H H 8.74270 0 . 21 10 10 ALA N N 128.22905 0 . 22 11 11 ILE H H 8.44355 0 . 23 11 11 ILE N N 120.74703 0 . 24 13 13 ILE H H 7.72431 0 . 25 13 13 ILE N N 115.68015 0 . 26 14 14 GLY H H 8.27253 0 . 27 14 14 GLY N N 116.28567 0 . 28 15 15 GLY H H 7.61257 0 . 29 15 15 GLY N N 108.84118 0 . 30 16 16 GLY H H 7.55402 0 . 31 16 16 GLY N N 104.13034 0 . 32 17 17 SER H H 8.33551 0 . 33 17 17 SER N N 115.57772 0 . 34 18 18 ALA H H 8.53339 0 . 35 18 18 ALA N N 122.29101 0 . 36 19 19 ASN H H 8.68622 0 . 37 19 19 ASN HD21 H 6.95268 0 . 38 19 19 ASN HD22 H 7.39589 0 . 39 19 19 ASN N N 119.17091 0 . 40 19 19 ASN ND2 N 112.45982 0 . 41 20 20 VAL H H 9.50748 0 . 42 20 20 VAL N N 124.22688 0 . 43 21 21 TYR H H 8.87416 0 . 44 21 21 TYR N N 128.46532 0 . 45 22 22 VAL H H 8.74259 0 . 46 22 22 VAL N N 116.15927 0 . 47 23 23 ASN H H 8.90350 0 . 48 23 23 ASN HD21 H 7.09430 0 . 49 23 23 ASN HD22 H 7.65106 0 . 50 23 23 ASN N N 124.28612 0 . 51 23 23 ASN ND2 N 114.45650 0 . 52 24 24 LEU H H 9.09496 0 . 53 24 24 LEU N N 124.58135 0 . 54 25 25 ALA H H 7.90067 0 . 55 25 25 ALA N N 128.92936 0 . 56 27 27 VAL H H 7.34738 0 . 57 27 27 VAL N N 118.12124 0 . 58 28 28 VAL H H 8.63143 0 . 59 28 28 VAL N N 126.60545 0 . 60 29 29 ASN H H 8.10306 0 . 61 29 29 ASN HD21 H 6.82487 0 . 62 29 29 ASN HD22 H 7.32374 0 . 63 29 29 ASN N N 121.60292 0 . 64 29 29 ASN ND2 N 111.53542 0 . 65 30 30 VAL H H 8.61717 0 . 66 30 30 VAL N N 119.45864 0 . 67 31 31 GLY H H 8.79128 0 . 68 31 31 GLY N N 115.24651 0 . 69 32 32 GLN H H 8.11971 0 . 70 32 32 GLN HE21 H 6.91914 0 . 71 32 32 GLN HE22 H 7.65499 0 . 72 32 32 GLN N N 120.00801 0 . 73 32 32 GLN NE2 N 113.15714 0 . 74 33 33 ASN H H 8.51398 0 . 75 33 33 ASN HD21 H 6.88373 0 . 76 33 33 ASN HD22 H 7.46090 0 . 77 33 33 ASN N N 116.78802 0 . 78 33 33 ASN ND2 N 112.03235 0 . 79 34 34 LEU H H 9.83780 0 . 80 34 34 LEU N N 126.42075 0 . 81 35 35 VAL H H 8.62215 0 . 82 35 35 VAL N N 127.49928 0 . 83 36 36 VAL H H 8.94314 0 . 84 36 36 VAL N N 129.24114 0 . 85 37 37 ASP H H 8.98568 0 . 86 37 37 ASP N N 126.57866 0 . 87 38 38 LEU H H 8.50509 0 . 88 38 38 LEU N N 125.36540 0 . 89 39 39 SER H H 8.71952 0 . 90 39 39 SER N N 120.31867 0 . 91 40 40 THR H H 6.65887 0 . 92 40 40 THR N N 105.62532 0 . 93 41 41 GLN H H 7.58530 0 . 94 41 41 GLN HE21 H 6.80403 0 . 95 41 41 GLN HE22 H 7.47859 0 . 96 41 41 GLN N N 117.31673 0 . 97 41 41 GLN NE2 N 112.32923 0 . 98 42 42 ILE H H 7.21269 0 . 99 42 42 ILE N N 118.12800 0 . 100 43 43 PHE H H 8.55309 0 . 101 43 43 PHE N N 123.53125 0 . 102 44 44 CYS H H 9.19320 0 . 103 44 44 CYS N N 118.09813 0 . 104 45 45 HIS H H 7.46511 0 . 105 45 45 HIS N N 112.68893 0 . 106 46 46 ASN H H 7.78354 0 . 107 46 46 ASN N N 118.73702 0 . 108 47 47 ASP H H 9.41947 0 . 109 47 47 ASP N N 123.88724 0 . 110 48 48 ALA H H 9.59463 0.00596 . 111 48 48 ALA N N 124.94477 0.00270 . 112 50 50 GLU H H 8.97149 0 . 113 50 50 GLU N N 118.71759 0 . 114 51 51 THR H H 7.60711 0 . 115 51 51 THR N N 106.47418 0 . 116 52 52 ILE H H 8.25189 0 . 117 52 52 ILE N N 123.92385 0 . 118 53 53 THR H H 8.46453 0 . 119 53 53 THR N N 123.80841 0 . 120 54 54 ASP H H 6.89766 0 . 121 54 54 ASP N N 124.90601 0 . 122 55 55 TYR H H 8.80844 0 . 123 55 55 TYR N N 121.13738 0 . 124 56 56 VAL H H 9.25935 0 . 125 56 56 VAL N N 121.47371 0 . 126 57 57 THR H H 9.64564 0 . 127 57 57 THR N N 123.65212 0 . 128 58 58 LEU H H 7.42380 0 . 129 58 58 LEU N N 120.38492 0 . 130 59 59 GLN H H 9.21656 0 . 131 59 59 GLN HE21 H 6.59354 0 . 132 59 59 GLN HE22 H 7.22308 0 . 133 59 59 GLN N N 130.94001 0 . 134 59 59 GLN NE2 N 108.45854 0 . 135 60 60 ARG H H 7.12996 0 . 136 60 60 ARG HE H 7.13714 0 . 137 60 60 ARG N N 112.70820 0 . 138 60 60 ARG NE N 84.31290 0 . 139 61 61 GLY H H 9.31419 0 . 140 61 61 GLY N N 112.70062 0 . 141 62 62 SER H H 9.15015 0 . 142 62 62 SER N N 122.20833 0 . 143 63 63 ALA H H 8.12546 0 . 144 63 63 ALA N N 125.90309 0 . 145 64 64 TYR H H 7.64045 0 . 146 64 64 TYR N N 116.13553 0 . 147 65 65 GLY H H 8.93962 0 . 148 65 65 GLY N N 108.39936 0 . 149 66 66 GLY H H 9.64479 0 . 150 66 66 GLY N N 114.64713 0 . 151 67 67 VAL H H 7.66892 0 . 152 67 67 VAL N N 119.71390 0 . 153 68 68 LEU H H 6.57313 0 . 154 68 68 LEU N N 118.77115 0 . 155 69 69 SER H H 7.88211 0 . 156 69 69 SER N N 109.30434 0 . 157 70 70 ASN H H 8.10547 0 . 158 70 70 ASN HD21 H 7.33928 0 . 159 70 70 ASN HD22 H 7.89919 0 . 160 70 70 ASN N N 114.27093 0 . 161 70 70 ASN ND2 N 116.97080 0 . 162 71 71 PHE H H 7.86793 0 . 163 71 71 PHE N N 116.99563 0 . 164 72 72 SER H H 9.19566 0 . 165 72 72 SER N N 115.36688 0 . 166 73 73 GLY H H 8.93463 0 . 167 73 73 GLY N N 109.68365 0 . 168 74 74 THR H H 8.69480 0 . 169 74 74 THR N N 111.86074 0 . 170 75 75 VAL H H 9.57498 0 . 171 75 75 VAL N N 119.75318 0 . 172 76 76 LYS H H 9.48374 0 . 173 76 76 LYS N N 128.25656 0 . 174 77 77 TYR H H 9.36052 0 . 175 77 77 TYR N N 125.55995 0 . 176 78 78 SER H H 8.87141 0 . 177 78 78 SER N N 125.31728 0 . 178 79 79 GLY H H 8.72177 0 . 179 79 79 GLY N N 105.22046 0 . 180 80 80 SER H H 7.50953 0 . 181 80 80 SER N N 117.19976 0 . 182 81 81 SER H H 8.30643 0 . 183 81 81 SER N N 118.02933 0 . 184 82 82 TYR H H 9.21535 0 . 185 82 82 TYR N N 123.76452 0 . 186 84 84 PHE H H 7.50369 0 . 187 84 84 PHE N N 119.39808 0 . 188 86 86 THR H H 8.34254 0 . 189 86 86 THR N N 113.67125 0 . 190 87 87 THR H H 8.77847 0 . 191 87 87 THR N N 110.27300 0 . 192 88 88 SER H H 7.68867 0 . 193 88 88 SER N N 116.25114 0 . 194 89 89 GLU H H 8.40548 0 . 195 89 89 GLU N N 124.55261 0 . 196 90 90 THR H H 7.57593 0 . 197 90 90 THR N N 116.94953 0 . 198 92 92 ARG H H 8.20401 0 . 199 92 92 ARG HE H 6.88276 0 . 200 92 92 ARG N N 117.52330 0 . 201 92 92 ARG NE N 83.60225 0 . 202 93 93 VAL H H 9.22639 0 . 203 93 93 VAL N N 121.34319 0 . 204 94 94 VAL H H 8.48395 0 . 205 94 94 VAL N N 125.36540 0 . 206 95 95 TYR H H 9.14305 0 . 207 95 95 TYR N N 126.41740 0 . 208 96 96 ASN H H 9.15385 0 . 209 96 96 ASN HD21 H 6.86182 0 . 210 96 96 ASN HD22 H 7.62100 0 . 211 96 96 ASN N N 124.31649 0 . 212 96 96 ASN ND2 N 110.50236 0 . 213 97 97 SER H H 7.40635 0 . 214 97 97 SER N N 109.65279 0 . 215 98 98 ARG H H 9.42436 0 . 216 98 98 ARG HE H 7.30693 0 . 217 98 98 ARG N N 128.88217 0 . 218 98 98 ARG NE N 84.96181 0 . 219 99 99 THR H H 8.31773 0 . 220 99 99 THR N N 116.79467 0 . 221 100 100 ASP H H 8.46808 0 . 222 100 100 ASP N N 126.17244 0 . 223 101 101 LYS H H 9.39072 0 . 224 101 101 LYS N N 124.70455 0 . 225 103 103 TRP H H 8.34440 0 . 226 103 103 TRP HE1 H 9.04644 0 . 227 103 103 TRP N N 128.40256 0 . 228 103 103 TRP NE1 N 128.07575 0 . 229 105 105 VAL H H 8.08888 0 . 230 105 105 VAL N N 125.75676 0 . 231 106 106 ALA H H 8.37391 0 . 232 106 106 ALA N N 125.89023 0 . 233 107 107 LEU H H 8.64936 0 . 234 107 107 LEU N N 120.14294 0 . 235 108 108 TYR H H 8.95075 0 . 236 108 108 TYR N N 123.33578 0 . 237 109 109 LEU H H 9.01860 0 . 238 109 109 LEU N N 124.99814 0 . 239 110 110 THR H H 9.64406 0 . 240 110 110 THR N N 120.40145 0 . 241 112 112 VAL H H 8.09132 0 . 242 112 112 VAL N N 118.33551 0 . 243 113 113 SER H H 8.31478 0 . 244 113 113 SER N N 114.86049 0 . 245 114 114 SER H H 7.73010 0 . 246 114 114 SER N N 112.80350 0 . 247 115 115 ALA H H 7.73922 0 . 248 115 115 ALA N N 126.06817 0 . 249 116 116 GLY H H 8.11857 0 . 250 116 116 GLY N N 106.52736 0 . 251 117 117 GLY H H 8.64779 0 . 252 117 117 GLY N N 111.76920 0 . 253 118 118 VAL H H 8.62163 0 . 254 118 118 VAL N N 122.55194 0 . 255 119 119 ALA H H 9.10129 0 . 256 119 119 ALA N N 134.67730 0 . 257 120 120 ILE H H 7.62826 0 . 258 120 120 ILE N N 115.64396 0 . 259 121 121 LYS H H 8.41122 0 . 260 121 121 LYS N N 125.64257 0 . 261 122 122 ALA H H 9.83224 0 . 262 122 122 ALA N N 129.02456 0 . 263 123 123 GLY H H 9.05948 0 . 264 123 123 GLY N N 111.86906 0 . 265 124 124 SER H H 8.07658 0 . 266 124 124 SER N N 115.03589 0 . 267 125 125 LEU H H 8.24843 0 . 268 125 125 LEU N N 123.97913 0 . 269 126 126 ILE H H 9.07937 0 . 270 126 126 ILE N N 119.64020 0 . 271 127 127 ALA H H 7.71383 0 . 272 127 127 ALA N N 120.28178 0 . 273 128 128 VAL H H 8.54795 0 . 274 128 128 VAL N N 119.18673 0 . 275 129 129 LEU H H 9.41155 0 . 276 129 129 LEU N N 128.61247 0 . 277 130 130 ILE H H 9.07419 0 . 278 130 130 ILE N N 121.84137 0 . 279 131 131 LEU H H 9.36227 0 . 280 131 131 LEU N N 134.72223 0 . 281 132 132 ARG H H 9.05250 0 . 282 132 132 ARG HE H 8.57562 0 . 283 132 132 ARG N N 130.08930 0 . 284 132 132 ARG NE N 86.43757 0 . 285 133 133 GLN H H 9.46054 0 . 286 133 133 GLN HE21 H 6.07695 0 . 287 133 133 GLN HE22 H 6.96268 0 . 288 133 133 GLN N N 132.87027 0 . 289 133 133 GLN NE2 N 110.21830 0 . 290 134 134 THR H H 8.88185 0 . 291 134 134 THR N N 117.90172 0 . 292 135 135 ASN H H 9.76333 0 . 293 135 135 ASN HD21 H 7.65051 0 . 294 135 135 ASN HD22 H 7.77677 0 . 295 135 135 ASN N N 117.68470 0 . 296 135 135 ASN ND2 N 116.81314 0 . 297 136 136 ASN H H 8.32100 0 . 298 136 136 ASN HD21 H 7.16831 0 . 299 136 136 ASN HD22 H 7.76391 0 . 300 136 136 ASN N N 115.96942 0 . 301 136 136 ASN ND2 N 112.54896 0 . 302 137 137 TYR H H 9.16133 0 . 303 137 137 TYR N N 123.00450 0 . 304 138 138 ASN H H 9.44239 0 . 305 138 138 ASN HD21 H 6.97154 0 . 306 138 138 ASN HD22 H 7.71952 0 . 307 138 138 ASN N N 121.65048 0 . 308 138 138 ASN ND2 N 111.25276 0 . 309 139 139 SER H H 7.85187 0 . 310 139 139 SER N N 111.79638 0 . 311 140 140 ASP H H 7.73834 0 . 312 140 140 ASP N N 124.29157 0 . 313 141 141 ASP H H 6.63185 0 . 314 141 141 ASP N N 121.75488 0 . 315 142 142 PHE H H 8.99704 0 . 316 142 142 PHE N N 123.37396 0 . 317 143 143 GLN H H 8.81555 0 . 318 143 143 GLN HE21 H 6.60492 0 . 319 143 143 GLN HE22 H 7.75412 0 . 320 143 143 GLN N N 118.15389 0 . 321 143 143 GLN NE2 N 112.30259 0 . 322 144 144 PHE H H 9.93641 0 . 323 144 144 PHE N N 127.37878 0 . 324 145 145 VAL H H 8.78337 0 . 325 145 145 VAL N N 125.30404 0 . 326 146 146 TRP H H 8.77936 0 . 327 146 146 TRP HE1 H 7.08843 0 . 328 146 146 TRP N N 126.81029 0 . 329 146 146 TRP NE1 N 122.69595 0 . 330 147 147 ASN H H 9.01233 0 . 331 147 147 ASN HD21 H 6.30259 0 . 332 147 147 ASN HD22 H 6.67607 0 . 333 147 147 ASN N N 125.00531 0 . 334 147 147 ASN ND2 N 110.64197 0 . 335 148 148 ILE H H 9.23452 0 . 336 148 148 ILE N N 124.60849 0 . 337 149 149 TYR H H 9.31919 0 . 338 149 149 TYR N N 127.29395 0 . 339 150 150 ALA H H 8.57627 0 . 340 150 150 ALA N N 122.38619 0 . 341 151 151 ASN H H 9.13364 0 . 342 151 151 ASN HD21 H 6.55451 0 . 343 151 151 ASN HD22 H 7.40247 0 . 344 151 151 ASN N N 120.11389 0 . 345 151 151 ASN ND2 N 109.44680 0 . 346 152 152 ASN H H 7.39191 0 . 347 152 152 ASN HD21 H 7.17088 0 . 348 152 152 ASN HD22 H 7.24360 0 . 349 152 152 ASN N N 110.95367 0 . 350 152 152 ASN ND2 N 114.96764 0 . 351 153 153 ASP H H 8.47456 0 . 352 153 153 ASP N N 117.20144 0 . 353 154 154 VAL H H 8.83282 0 . 354 154 154 VAL N N 121.20513 0 . 355 155 155 VAL H H 8.70919 0 . 356 155 155 VAL N N 128.33778 0 . 357 156 156 VAL H H 8.49982 0 . 358 156 156 VAL N N 126.99049 0 . 359 158 158 THR H H 7.64647 0 . 360 158 158 THR N N 118.89152 0 . stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units ms _Mol_system_component_name 'FIMH Y48A mutant' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 ALA N 712.64320 4.13912 2 3 CYS N 777.49320 8.13914 3 4 LYS N 756.12207 4.54750 4 5 THR N 766.45423 8.45645 5 6 ALA N 796.19737 6.48651 6 7 ASN N 779.87576 11.02403 7 8 GLY N 759.90799 7.92591 8 10 ALA N 796.62113 3.70488 9 11 ILE N 802.87146 10.81859 10 13 ILE N 786.99261 15.69692 11 14 GLY N 720.41283 14.33709 12 15 GLY N 726.65726 12.21741 13 16 GLY N 769.12250 8.34321 14 17 SER N 815.02862 12.77627 15 18 ALA N 746.47705 13.48958 16 19 ASN N 863.09315 7.99357 17 20 VAL N 791.77581 5.62222 18 21 TYR N 916.23584 11.17648 19 22 VAL N 783.68487 6.10545 20 23 ASN N 943.47214 9.37008 21 24 LEU N 876.75583 16.37324 22 25 ALA N 846.49087 3.83430 23 27 VAL N 799.46602 5.62318 24 28 VAL N 699.14346 15.61352 25 29 ASN N 869.99269 21.65652 26 30 VAL N 1007.93974 29.40591 27 31 GLY N 753.08857 10.34541 28 32 GLN N 813.10468 8.20741 29 33 ASN N 837.95958 8.50802 30 34 LEU N 774.36406 10.77194 31 35 VAL N 741.02515 39.08331 32 36 VAL N 782.18465 9.89021 33 37 ASP N 855.41909 9.58762 34 39 SER N 824.92544 10.04154 35 40 THR N 862.73445 7.50203 36 42 ILE N 824.57670 7.75511 37 43 PHE N 709.42883 14.03731 38 44 CYS N 786.23424 7.79649 39 45 HIS N 749.45754 9.07894 40 47 ASP N 754.21206 20.06037 41 48 ALA N 874.52529 9.46538 42 50 GLU N 764.18174 5.92524 43 51 THR N 818.45911 18.36295 44 53 THR N 818.46519 17.96544 45 54 ASP N 762.37913 7.09049 46 56 VAL N 773.15222 10.98530 47 57 THR N 754.11248 7.73300 48 58 LEU N 773.43019 12.37943 49 59 GLN N 735.17581 8.69036 50 60 ARG N 797.32055 10.59701 51 61 GLY N 775.02710 8.58570 52 62 SER N 793.23507 16.30351 53 63 ALA N 785.31361 8.42335 54 64 TYR N 732.71438 12.52381 55 65 GLY N 778.50718 13.54172 56 66 GLY N 746.83296 7.52173 57 67 VAL N 781.42734 5.74354 58 68 LEU N 775.30159 6.80690 59 69 SER N 769.58334 4.84396 60 70 ASN N 847.37301 7.05442 61 71 PHE N 780.00685 6.22754 62 72 SER N 809.03872 9.98493 63 73 GLY N 823.80520 5.36042 64 74 THR N 786.32421 3.52964 65 75 VAL N 721.79702 9.74243 66 76 LYS N 744.41600 6.13602 67 77 TYR N 781.41718 10.82552 68 78 SER N 746.40680 11.91913 69 79 GLY N 796.57659 26.86714 70 80 SER N 846.67068 5.61912 71 81 SER N 810.75239 17.19023 72 82 TYR N 762.30539 12.87285 73 84 PHE N 970.68976 10.25261 74 86 THR N 728.51034 9.47187 75 87 THR N 723.19793 13.60006 76 88 SER N 853.73165 6.65464 77 89 GLU N 835.56164 18.32998 78 92 ARG N 831.27252 5.82827 79 93 VAL N 764.42989 12.04426 80 95 TYR N 771.33578 11.21708 81 97 SER N 870.77160 18.60941 82 99 THR N 751.80402 15.14542 83 100 ASP N 807.63020 12.54120 84 101 LYS N 808.15950 11.06337 85 103 TRP N 761.17724 11.23503 86 106 ALA N 765.27211 12.24595 87 107 LEU N 773.53773 8.05240 88 108 TYR N 806.76540 10.70273 89 110 THR N 810.02273 7.59458 90 112 VAL N 758.30055 20.76332 91 113 SER N 800.64248 19.96852 92 114 SER N 800.55652 11.84369 93 115 ALA N 734.41551 7.95187 94 116 GLY N 771.35295 3.41964 95 117 GLY N 788.49571 5.09703 96 118 VAL N 910.16358 23.61994 97 119 ALA N 768.96214 9.87886 98 120 ILE N 841.58189 19.83275 99 121 LYS N 765.50617 9.42638 100 122 ALA N 942.49720 6.27617 101 123 GLY N 764.80143 5.42289 102 124 SER N 778.68326 9.15805 103 125 LEU N 778.72540 5.18783 104 126 ILE N 761.92599 21.77874 105 127 ALA N 707.49145 12.07699 106 128 VAL N 827.49375 21.44852 107 129 LEU N 754.35287 5.68191 108 130 ILE N 799.76331 16.18259 109 131 LEU N 727.64650 5.89576 110 132 ARG N 729.16820 16.18074 111 133 GLN N 715.03753 9.45280 112 134 THR N 759.95505 4.35532 113 135 ASN N 753.76269 10.62939 114 137 TYR N 957.32724 26.65364 115 138 ASN N 960.80088 18.91788 116 139 SER N 872.96899 11.30904 117 140 ASP N 867.22262 16.16978 118 141 ASP N 807.80754 10.46679 119 142 PHE N 765.52527 20.67057 120 143 GLN N 838.74801 6.40357 121 144 PHE N 778.09000 10.16613 122 145 VAL N 850.66806 24.21166 123 146 TRP N 729.56796 13.69572 124 148 ILE N 731.98555 13.64805 125 149 TYR N 855.20567 16.85845 126 150 ALA N 758.78591 17.32304 127 151 ASN N 757.13683 6.75619 128 152 ASN N 872.91754 5.84844 129 153 ASP N 809.43614 4.19022 130 155 VAL N 770.69916 4.74030 131 156 VAL N 759.78855 12.06276 132 158 THR N 922.11381 14.15347 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units ms _Mol_system_component_name 'FIMH Y48A mutant' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 2 ALA N 65.61779 0.66943 . . 2 3 CYS N 70.96433 5.50413 . . 3 4 LYS N 70.82063 1.10425 . . 4 5 THR N 70.37204 0.95625 . . 5 6 ALA N 74.16030 0.58574 . . 6 7 ASN N 81.96970 1.06776 . . 7 8 GLY N 77.73367 0.52337 . . 8 10 ALA N 85.83102 0.85499 . . 9 11 ILE N 79.10703 0.86664 . . 10 13 ILE N 73.04364 1.51022 . . 11 14 GLY N 68.49703 0.53645 . . 12 15 GLY N 58.70856 1.77521 . . 13 16 GLY N 68.98725 1.63664 . . 14 18 ALA N 68.23717 1.57819 . . 15 19 ASN N 76.42155 1.77646 . . 16 20 VAL N 76.97894 0.95651 . . 17 21 TYR N 72.57123 0.63501 . . 18 22 VAL N 75.20024 0.73900 . . 19 23 ASN N 67.17733 1.06617 . . 20 24 LEU N 73.14376 1.32270 . . 21 25 ALA N 69.75028 0.61021 . . 22 27 VAL N 63.68683 1.00800 . . 23 28 VAL N 65.93625 0.86709 . . 24 29 ASN N 77.36516 1.68873 . . 25 30 VAL N 66.29530 0.81679 . . 26 31 GLY N 76.88677 0.96401 . . 27 32 GLN N 67.35975 1.14682 . . 28 33 ASN N 82.00660 0.67580 . . 29 34 LEU N 78.48859 1.68053 . . 30 35 VAL N 68.27026 1.17133 . . 31 36 VAL N 74.56157 0.38757 . . 32 37 ASP N 70.40052 1.28837 . . 33 39 SER N 57.68139 0.90210 . . 34 40 THR N 60.72035 1.21434 . . 35 42 ILE N 72.99623 0.58718 . . 36 43 PHE N 69.07993 1.35372 . . 37 44 CYS N 68.20239 1.23262 . . 38 45 HIS N 67.77621 4.23570 . . 39 47 ASP N 66.19569 1.64713 . . 40 48 ALA N 62.76033 1.28523 . . 41 50 GLU N 67.43638 0.76909 . . 42 51 THR N 66.69597 1.62380 . . 43 53 THR N 68.30715 2.28755 . . 44 54 ASP N 63.42229 0.91577 . . 45 56 VAL N 72.80606 0.48606 . . 46 57 THR N 64.51169 1.20701 . . 47 58 LEU N 70.84871 1.49833 . . 48 59 GLN N 70.70323 0.80091 . . 49 60 ARG N 48.18515 3.35496 . . 50 61 GLY N 68.49138 0.99533 . . 51 62 SER N 63.14512 1.64290 . . 52 63 ALA N 71.17334 1.37971 . . 53 64 TYR N 77.70968 1.14145 . . 54 65 GLY N 69.98259 1.50238 . . 55 66 GLY N 63.27845 1.08561 . . 56 67 VAL N 66.76324 0.82200 . . 57 68 LEU N 67.18546 0.96294 . . 58 69 SER N 58.10051 0.88385 . . 59 70 ASN N 71.72431 0.42958 . . 60 71 PHE N 66.82908 1.54570 . . 61 72 SER N 73.66500 1.07590 . . 62 73 GLY N 80.12370 1.12374 . . 63 74 THR N 72.34232 1.11001 . . 64 75 VAL N 68.02885 1.09996 . . 65 76 LYS N 72.00525 0.97762 . . 66 77 TYR N 72.20309 1.35052 . . 67 78 SER N 68.86761 1.52707 . . 68 79 GLY N 69.50745 0.83626 . . 69 80 SER N 71.49228 0.59999 . . 70 81 SER N 73.22742 1.20393 . . 71 82 TYR N 75.19782 1.20310 . . 72 84 PHE N 63.63862 0.35999 . . 73 86 THR N 70.34242 1.30871 . . 74 87 THR N 68.06015 2.04329 . . 75 88 SER N 78.40702 0.60107 . . 76 89 GLU N 68.53004 1.31948 . . 77 92 ARG N 71.60476 0.65369 . . 78 93 VAL N 74.04547 2.26953 . . 79 95 TYR N 66.74545 2.48351 . . 80 97 SER N 50.03823 3.46065 . . 81 99 THR N 65.32221 1.07742 . . 82 100 ASP N 76.71540 1.63030 . . 83 101 LYS N 71.88970 1.70823 . . 84 103 TRP N 71.29226 1.70949 . . 85 105 VAL N 75.46561 0.94601 . . 86 106 ALA N 68.90957 0.77032 . . 87 107 LEU N 73.32568 1.12449 . . 88 108 TYR N 72.37653 0.93115 . . 89 110 THR N 69.78043 1.51580 . . 90 112 VAL N 69.39559 1.47461 . . 91 113 SER N 70.88115 1.14867 . . 92 114 SER N 70.57095 0.79492 . . 93 115 ALA N 80.78325 1.25036 . . 94 116 GLY N 91.61989 1.48868 . . 95 117 GLY N 87.57950 1.11028 . . 96 118 VAL N 76.68988 1.13980 . . 97 119 ALA N 73.99847 1.49757 . . 98 120 ILE N 73.69895 1.78298 . . 99 121 LYS N 72.49729 0.79799 . . 100 122 ALA N 60.98082 0.77314 . . 101 123 GLY N 69.98813 0.92765 . . 102 124 SER N 63.14909 1.26480 . . 103 125 LEU N 72.31391 0.51844 . . 104 126 ILE N 52.77155 1.86113 . . 105 127 ALA N 64.38195 1.56374 . . 106 128 VAL N 68.81992 1.53966 . . 107 129 LEU N 71.16257 1.22724 . . 108 130 ILE N 73.34969 2.12113 . . 109 131 LEU N 67.69169 0.64169 . . 110 132 ARG N 63.90080 0.83678 . . 111 133 GLN N 65.97492 1.43833 . . 112 134 THR N 63.73313 1.77640 . . 113 135 ASN N 62.63752 0.85904 . . 114 137 TYR N 54.21602 1.84147 . . 115 138 ASN N 51.98437 1.12246 . . 116 139 SER N 68.42891 1.24761 . . 117 140 ASP N 55.08798 1.00005 . . 118 141 ASP N 73.74020 0.97924 . . 119 142 PHE N 71.94048 1.13947 . . 120 143 GLN N 73.42036 0.97783 . . 121 144 PHE N 77.06096 1.40450 . . 122 145 VAL N 66.64190 1.54084 . . 123 146 TRP N 77.68556 1.45773 . . 124 148 ILE N 72.92144 1.54825 . . 125 149 TYR N 65.76285 1.16774 . . 126 150 ALA N 67.63017 1.51721 . . 127 151 ASN N 71.06664 0.62587 . . 128 152 ASN N 76.23918 2.15465 . . 129 153 ASP N 73.79541 0.52407 . . 130 155 VAL N 76.07031 1.18962 . . 131 156 VAL N 72.29903 2.01426 . . 132 158 THR N 100.43457 1.87522 . . stop_ save_