data_18083 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a THP type 1 alpha 1 collagen fragment (772-786) ; _BMRB_accession_number 18083 _BMRB_flat_file_name bmr18083.str _Entry_type original _Submission_date 2011-11-15 _Accession_date 2011-11-15 _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 Bertini I. . . 2 Fragai M. . . 3 Luchinat C. . . 4 Melikian M. . . 5 Toccafondi M. . . 6 Lauer J. L. . 7 Fields G. B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 219 "13C chemical shifts" 165 "15N chemical shifts" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-29 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for matrix metalloproteinase 1-catalyzed collagenolysis' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22239621 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bertini Ivano . . 2 Fragai Marco . . 3 Luchinat Claudio . . 4 Melikian Maxime . . 5 Toccafondi Mirco . . 6 Lauer Janelle L. . 7 Fields Gregg B. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 134 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2100 _Page_last 2110 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'THP type 1 alpha 1 collagen fragment (772-786)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'THP type 1 alpha 1 collagen fragment, 1' $entity_1 'THP type 1 alpha 1 collagen fragment, 2' $entity_1 'THP type 1 alpha 1 collagen fragment, 3' $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 1463.676 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence PPGPQGIAGQRGVVGLPG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 11 PRO 2 12 PRO 3 13 GLY 4 14 PRO 5 15 GLN 6 16 GLY 7 17 ILE 8 18 ALA 9 19 GLY 10 20 GLN 11 21 ARG 12 22 GLY 13 23 VAL 14 24 VAL 15 25 GLY 16 26 LEU 17 27 PRO 18 28 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LLP "Solution Structure Of A Thp Type 1 Alpha 1 Collagen Fragment (772-786)" 100.00 18 100.00 100.00 4.49e-01 GB AAD49346 "pro-alpha-1 type 1 collagen [Cavia porcellus]" 94.44 230 100.00 100.00 9.10e+00 GB EPQ08966 "Collagen alpha-1(I) chain [Myotis brandtii]" 94.44 896 100.00 100.00 2.53e+00 GB KQL74538 "collagen, type I, alpha 1 [Alligator mississippiensis]" 94.44 1477 100.00 100.00 7.79e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'collagen type 1 alpha 1' 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 _Details $entity_1 'chemical synthesis' . . . . . 'synthesis from Fmoc solid-phase chemistry' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details 'NaCl 0.15M, CaCl2 10mM, ZnCl2 0.1 mM, 20 mM tris buffer' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 0.4 0.8 '[U-98% 13C; U-98% 15N]' 'sodium chloride' 150 mM . . 'natural abundance' 'calcium chloride' 10 mM . . 'natural abundance' 'zinc chloride' 0.1 mM . . 'natural abundance' 'tris buffer' 20 mM . . [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert P.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_900_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 7.2 . pH pressure 1 . atm temperature 298 . 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 TMS H 1 'methyl protons' ppm 0 na indirect . . . 1 TMS C 13 'methyl carbon' ppm 0 na indirect . . . 1 '[15N] ammonium chloride' N 15 nitrogen ppm 0 na 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_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_15N-separated_NOESY '2D 1H-15N HSQC' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'THP type 1 alpha 1 collagen fragment, 1' _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 13 3 GLY H H 7.630 0.020 1 2 13 3 GLY HA2 H 3.696 0.020 2 3 13 3 GLY HA3 H 3.494 0.020 2 4 13 3 GLY C C 170.000 0.3 1 5 13 3 GLY CA C 45.797 0.3 1 6 13 3 GLY N N 106.480 0.3 1 7 14 4 PRO HA H 4.240 0.020 1 8 14 4 PRO HB2 H 2.107 0.020 2 9 14 4 PRO HB3 H 1.673 0.020 2 10 14 4 PRO HG2 H 1.919 0.020 2 11 14 4 PRO HG3 H 1.737 0.020 2 12 14 4 PRO HD2 H 3.332 0.020 2 13 14 4 PRO HD3 H 3.016 0.020 2 14 14 4 PRO C C 176.531 0.3 1 15 14 4 PRO CA C 62.262 0.3 1 16 14 4 PRO CB C 32.409 0.3 1 17 14 4 PRO CG C 27.613 0.3 1 18 14 4 PRO CD C 49.866 0.3 1 19 15 5 GLN H H 8.311 0.020 1 20 15 5 GLN HA H 4.080 0.020 1 21 15 5 GLN HB2 H 1.730 0.020 1 22 15 5 GLN HB3 H 1.730 0.020 1 23 15 5 GLN HG2 H 2.744 0.020 1 24 15 5 GLN HG3 H 2.744 0.020 1 25 15 5 GLN HE21 H 7.465 0.020 1 26 15 5 GLN HE22 H 6.660 0.020 1 27 15 5 GLN C C 176.836 0.3 1 28 15 5 GLN CA C 56.106 0.3 1 29 15 5 GLN CB C 28.291 0.3 1 30 15 5 GLN CG C 33.880 0.3 1 31 15 5 GLN CD C 180.522 0.3 1 32 15 5 GLN N N 121.428 0.3 1 33 15 5 GLN NE2 N 111.147 0.3 1 34 16 6 GLY H H 7.991 0.020 1 35 16 6 GLY HA2 H 3.606 0.020 2 36 16 6 GLY HA3 H 3.395 0.020 2 37 16 6 GLY C C 173.067 0.3 1 38 16 6 GLY CA C 45.203 0.3 1 39 16 6 GLY N N 109.188 0.3 1 40 17 7 ILE H H 7.840 0.020 1 41 17 7 ILE HA H 4.016 0.020 1 42 17 7 ILE HB H 1.806 0.020 1 43 17 7 ILE HG12 H 1.200 0.020 2 44 17 7 ILE HG13 H 0.988 0.020 2 45 17 7 ILE HG2 H 0.873 0.020 1 46 17 7 ILE HD1 H 0.700 0.020 1 47 17 7 ILE C C 175.904 0.3 1 48 17 7 ILE CA C 61.735 0.3 1 49 17 7 ILE CB C 39.731 0.3 1 50 17 7 ILE CG1 C 26.036 0.3 1 51 17 7 ILE CG2 C 17.861 0.3 1 52 17 7 ILE CD1 C 13.984 0.3 1 53 17 7 ILE N N 114.253 0.3 1 54 18 8 ALA H H 8.144 0.020 1 55 18 8 ALA HA H 4.262 0.020 1 56 18 8 ALA HB H 1.167 0.020 1 57 18 8 ALA C C 179.840 0.3 1 58 18 8 ALA CA C 52.462 0.3 1 59 18 8 ALA CB C 19.764 0.3 1 60 18 8 ALA N N 124.558 0.3 1 61 19 9 GLY H H 8.431 0.020 1 62 19 9 GLY HA2 H 3.502 0.020 2 63 19 9 GLY HA3 H 3.395 0.020 2 64 19 9 GLY C C 172.844 0.3 1 65 19 9 GLY CA C 45.178 0.3 1 66 19 9 GLY N N 105.531 0.3 1 67 20 10 GLN H H 8.543 0.020 1 68 20 10 GLN HA H 3.951 0.020 1 69 20 10 GLN HB2 H 1.878 0.020 2 70 20 10 GLN HB3 H 1.707 0.020 2 71 20 10 GLN HG2 H 2.282 0.020 1 72 20 10 GLN HG3 H 2.282 0.020 1 73 20 10 GLN HE21 H 7.421 0.020 1 74 20 10 GLN HE22 H 6.705 0.020 1 75 20 10 GLN C C 175.693 0.3 1 76 20 10 GLN CA C 55.744 0.3 1 77 20 10 GLN CB C 29.979 0.3 1 78 20 10 GLN CG C 34.010 0.3 1 79 20 10 GLN CD C 180.904 0.3 1 80 20 10 GLN N N 120.232 0.3 1 81 20 10 GLN NE2 N 112.039 0.3 1 82 21 11 ARG H H 8.338 0.020 1 83 21 11 ARG HA H 4.230 0.020 1 84 21 11 ARG HB2 H 1.634 0.020 2 85 21 11 ARG HB3 H 1.550 0.020 2 86 21 11 ARG HG2 H 1.881 0.020 2 87 21 11 ARG HG3 H 1.275 0.020 2 88 21 11 ARG HD2 H 3.032 0.020 2 89 21 11 ARG HD3 H 2.976 0.020 2 90 21 11 ARG C C 177.592 0.3 1 91 21 11 ARG CA C 56.907 0.3 1 92 21 11 ARG CB C 30.331 0.3 1 93 21 11 ARG CG C 27.547 0.3 1 94 21 11 ARG CD C 44.146 0.3 1 95 21 11 ARG N N 124.156 0.3 1 96 22 12 GLY H H 8.252 0.020 1 97 22 12 GLY HA2 H 3.421 0.020 2 98 22 12 GLY HA3 H 3.596 0.020 2 99 22 12 GLY C C 173.058 0.3 1 100 22 12 GLY CA C 45.016 0.3 1 101 22 12 GLY N N 109.917 0.3 1 102 23 13 VAL H H 7.758 0.020 1 103 23 13 VAL HA H 3.989 0.020 1 104 23 13 VAL HB H 2.068 0.020 1 105 23 13 VAL HG1 H 0.885 0.020 1 106 23 13 VAL HG2 H 0.788 0.020 1 107 23 13 VAL C C 175.387 0.3 1 108 23 13 VAL CA C 61.607 0.3 1 109 23 13 VAL CB C 33.277 0.3 1 110 23 13 VAL CG1 C 21.503 0.3 1 111 23 13 VAL CG2 C 19.392 0.3 1 112 23 13 VAL N N 115.234 0.3 1 113 24 14 VAL H H 7.608 0.020 1 114 24 14 VAL HA H 4.017 0.020 1 115 24 14 VAL HB H 1.789 0.020 1 116 24 14 VAL HG1 H 0.897 0.020 1 117 24 14 VAL HG2 H 0.811 0.020 1 118 24 14 VAL C C 176.153 0.3 1 119 24 14 VAL CA C 62.377 0.3 1 120 24 14 VAL CB C 32.190 0.3 1 121 24 14 VAL CG1 C 22.443 0.3 1 122 24 14 VAL CG2 C 20.582 0.3 1 123 24 14 VAL N N 122.830 0.3 1 124 25 15 GLY H H 8.065 0.020 1 125 25 15 GLY HA2 H 3.553 0.020 2 126 25 15 GLY HA3 H 3.434 0.020 2 127 25 15 GLY C C 173.301 0.3 1 128 25 15 GLY CA C 45.398 0.3 1 129 25 15 GLY N N 109.681 0.3 1 130 26 16 LEU H H 8.538 0.020 1 131 26 16 LEU HA H 4.237 0.020 1 132 26 16 LEU HB2 H 1.371 0.020 1 133 26 16 LEU HB3 H 1.371 0.020 1 134 26 16 LEU HG H 1.500 0.020 1 135 26 16 LEU HD1 H 0.790 0.020 1 136 26 16 LEU HD2 H 0.805 0.020 1 137 26 16 LEU C C 174.653 0.3 1 138 26 16 LEU CA C 53.936 0.3 1 139 26 16 LEU CB C 41.309 0.3 1 140 26 16 LEU CG C 27.687 0.3 1 141 26 16 LEU CD1 C 23.239 0.3 1 142 26 16 LEU CD2 C 22.825 0.3 1 143 26 16 LEU N N 121.724 0.3 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_15N-separated_NOESY '2D 1H-15N HSQC' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'THP type 1 alpha 1 collagen fragment, 2' _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 13 3 GLY H H 7.688 0.020 1 2 13 3 GLY HA2 H 3.623 0.020 2 3 13 3 GLY HA3 H 3.412 0.020 2 4 13 3 GLY C C 170.077 0.3 1 5 13 3 GLY CA C 45.801 0.3 1 6 13 3 GLY N N 106.501 0.3 1 7 14 4 PRO HA H 4.297 0.020 1 8 14 4 PRO HB2 H 2.154 0.020 2 9 14 4 PRO HB3 H 1.739 0.020 2 10 14 4 PRO HG2 H 1.894 0.020 2 11 14 4 PRO HG3 H 1.798 0.020 2 12 14 4 PRO HD2 H 3.319 0.020 2 13 14 4 PRO HD3 H 3.031 0.020 2 14 14 4 PRO C C 176.676 0.3 1 15 14 4 PRO CA C 62.235 0.3 1 16 14 4 PRO CB C 32.440 0.3 1 17 14 4 PRO CG C 27.341 0.3 1 18 14 4 PRO CD C 49.726 0.3 1 19 15 5 GLN H H 8.438 0.020 1 20 15 5 GLN HA H 4.062 0.020 1 21 15 5 GLN HB2 H 1.744 0.020 1 22 15 5 GLN HB3 H 1.744 0.020 1 23 15 5 GLN HG2 H 2.787 0.020 1 24 15 5 GLN HG3 H 2.787 0.020 1 25 15 5 GLN HE21 H 7.480 0.020 1 26 15 5 GLN HE22 H 6.669 0.020 1 27 15 5 GLN C C 176.916 0.3 1 28 15 5 GLN CA C 56.059 0.3 1 29 15 5 GLN CB C 28.318 0.3 1 30 15 5 GLN CG C 33.747 0.3 1 31 15 5 GLN CD C 180.480 0.3 1 32 15 5 GLN N N 121.634 0.3 1 33 15 5 GLN NE2 N 111.346 0.3 1 34 16 6 GLY H H 8.074 0.020 1 35 16 6 GLY HA2 H 3.609 0.020 2 36 16 6 GLY HA3 H 3.428 0.020 2 37 16 6 GLY C C 172.875 0.3 1 38 16 6 GLY CA C 45.359 0.3 1 39 16 6 GLY N N 108.801 0.3 1 40 17 7 ILE H H 8.203 0.020 1 41 17 7 ILE HA H 3.945 0.020 1 42 17 7 ILE HB H 1.781 0.020 1 43 17 7 ILE HG12 H 1.195 0.020 2 44 17 7 ILE HG13 H 1.007 0.020 2 45 17 7 ILE HG2 H 0.844 0.020 1 46 17 7 ILE HD1 H 0.707 0.020 1 47 17 7 ILE C C 175.516 0.3 1 48 17 7 ILE CA C 61.803 0.3 1 49 17 7 ILE CB C 39.240 0.3 1 50 17 7 ILE CG1 C 26.190 0.3 1 51 17 7 ILE CG2 C 17.780 0.3 1 52 17 7 ILE CD1 C 13.789 0.3 1 53 17 7 ILE N N 116.183 0.3 1 54 18 8 ALA H H 8.074 0.020 1 55 18 8 ALA HA H 4.246 0.020 1 56 18 8 ALA HB H 1.156 0.020 1 57 18 8 ALA C C 179.637 0.3 1 58 18 8 ALA CA C 52.501 0.3 1 59 18 8 ALA CB C 19.566 0.3 1 60 18 8 ALA N N 125.039 0.3 1 61 19 9 GLY H H 8.455 0.020 1 62 19 9 GLY HA2 H 3.509 0.020 2 63 19 9 GLY HA3 H 3.318 0.020 2 64 19 9 GLY C C 173.329 0.3 1 65 19 9 GLY CA C 44.913 0.3 1 66 19 9 GLY N N 106.023 0.3 1 67 20 10 GLN H H 8.196 0.020 1 68 20 10 GLN HA H 4.012 0.020 1 69 20 10 GLN HB2 H 1.908 0.020 2 70 20 10 GLN HB3 H 1.635 0.020 2 71 20 10 GLN HG2 H 2.392 0.020 1 72 20 10 GLN HG3 H 2.392 0.020 1 73 20 10 GLN HE21 H 7.471 0.020 1 74 20 10 GLN HE22 H 6.699 0.020 1 75 20 10 GLN C C 175.586 0.3 1 76 20 10 GLN CA C 55.495 0.3 1 77 20 10 GLN CB C 30.213 0.3 1 78 20 10 GLN CG C 34.139 0.3 1 79 20 10 GLN CD C 180.677 0.3 1 80 20 10 GLN N N 119.915 0.3 1 81 20 10 GLN NE2 N 112.538 0.3 1 82 21 11 ARG H H 8.411 0.020 1 83 21 11 ARG HA H 4.213 0.020 1 84 21 11 ARG HB2 H 1.613 0.020 2 85 21 11 ARG HB3 H 1.536 0.020 2 86 21 11 ARG HG2 H 1.904 0.020 2 87 21 11 ARG HG3 H 1.284 0.020 2 88 21 11 ARG HD2 H 3.101 0.020 2 89 21 11 ARG HD3 H 2.964 0.020 2 90 21 11 ARG C C 177.484 0.3 1 91 21 11 ARG CA C 57.092 0.3 1 92 21 11 ARG CB C 30.412 0.3 1 93 21 11 ARG CG C 27.668 0.3 1 94 21 11 ARG CD C 44.316 0.3 1 95 21 11 ARG N N 124.136 0.3 1 96 22 12 GLY H H 8.265 0.020 1 97 22 12 GLY HA2 H 3.571 0.020 2 98 22 12 GLY HA3 H 3.430 0.020 2 99 22 12 GLY C C 172.953 0.3 1 100 22 12 GLY CA C 45.207 0.3 1 101 22 12 GLY N N 109.591 0.3 1 102 23 13 VAL H H 8.197 0.020 1 103 23 13 VAL HA H 3.922 0.020 1 104 23 13 VAL HB H 1.999 0.020 1 105 23 13 VAL HG1 H 0.896 0.020 1 106 23 13 VAL HG2 H 0.815 0.020 1 107 23 13 VAL C C 175.000 0.3 1 108 23 13 VAL CA C 62.060 0.3 1 109 23 13 VAL CB C 33.159 0.3 1 110 23 13 VAL CG1 C 21.839 0.3 1 111 23 13 VAL CG2 C 20.344 0.3 1 112 23 13 VAL N N 117.500 0.3 1 113 24 14 VAL H H 7.451 0.020 1 114 24 14 VAL HA H 3.896 0.020 1 115 24 14 VAL HB H 1.758 0.020 1 116 24 14 VAL HG1 H 0.889 0.020 1 117 24 14 VAL HG2 H 0.822 0.020 1 118 24 14 VAL C C 175.271 0.3 1 119 24 14 VAL CA C 62.293 0.3 1 120 24 14 VAL CB C 31.979 0.3 1 121 24 14 VAL CG1 C 22.300 0.3 1 122 24 14 VAL CG2 C 20.421 0.3 1 123 24 14 VAL N N 123.131 0.3 1 124 25 15 GLY H H 7.906 0.020 1 125 25 15 GLY HA2 H 3.553 0.020 2 126 25 15 GLY HA3 H 3.426 0.020 2 127 25 15 GLY C C 173.395 0.3 1 128 25 15 GLY CA C 45.134 0.3 1 129 25 15 GLY N N 108.340 0.3 1 130 26 16 LEU H H 8.187 0.020 1 131 26 16 LEU HA H 4.224 0.020 1 132 26 16 LEU HB2 H 1.326 0.020 1 133 26 16 LEU HB3 H 1.326 0.020 1 134 26 16 LEU HG H 1.645 0.020 1 135 26 16 LEU HD1 H 0.768 0.020 1 136 26 16 LEU HD2 H 0.791 0.020 1 137 26 16 LEU C C 175.095 0.3 1 138 26 16 LEU CA C 53.762 0.3 1 139 26 16 LEU CB C 41.228 0.3 1 140 26 16 LEU CG C 27.169 0.3 1 141 26 16 LEU CD1 C 22.997 0.3 1 142 26 16 LEU CD2 C 22.506 0.3 1 143 26 16 LEU N N 120.232 0.3 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_15N-separated_NOESY '2D 1H-15N HSQC' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'THP type 1 alpha 1 collagen fragment, 3' _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 13 3 GLY H H 7.956 0.020 1 2 13 3 GLY HA2 H 3.638 0.020 2 3 13 3 GLY HA3 H 3.379 0.020 2 4 13 3 GLY C C 170.354 0.3 1 5 13 3 GLY CA C 45.596 0.3 1 6 13 3 GLY N N 106.797 0.3 1 7 14 4 PRO HA H 4.341 0.020 1 8 14 4 PRO HB2 H 2.146 0.020 2 9 14 4 PRO HB3 H 1.758 0.020 2 10 14 4 PRO HG2 H 1.829 0.020 2 11 14 4 PRO HG3 H 1.569 0.020 2 12 14 4 PRO HD2 H 3.352 0.020 2 13 14 4 PRO HD3 H 3.006 0.020 2 14 14 4 PRO C C 176.264 0.3 1 15 14 4 PRO CA C 62.203 0.3 1 16 14 4 PRO CB C 32.470 0.3 1 17 14 4 PRO CG C 27.252 0.3 1 18 14 4 PRO CD C 49.794 0.3 1 19 15 5 GLN H H 8.370 0.020 1 20 15 5 GLN HA H 4.265 0.020 1 21 15 5 GLN HB2 H 1.711 0.020 1 22 15 5 GLN HB3 H 1.711 0.020 1 23 15 5 GLN HG2 H 2.847 0.020 1 24 15 5 GLN HG3 H 2.847 0.020 1 25 15 5 GLN HE21 H 7.473 0.020 1 26 15 5 GLN HE22 H 6.852 0.020 1 27 15 5 GLN C C 177.279 0.3 1 28 15 5 GLN CA C 55.947 0.3 1 29 15 5 GLN CB C 27.801 0.3 1 30 15 5 GLN CG C 33.556 0.3 1 31 15 5 GLN CD C 181.019 0.3 1 32 15 5 GLN N N 122.142 0.3 1 33 15 5 GLN NE2 N 110.981 0.3 1 34 16 6 GLY H H 8.149 0.020 1 35 16 6 GLY HA2 H 3.585 0.020 2 36 16 6 GLY HA3 H 3.430 0.020 2 37 16 6 GLY C C 172.944 0.3 1 38 16 6 GLY CA C 45.444 0.3 1 39 16 6 GLY N N 109.233 0.3 1 40 17 7 ILE H H 8.196 0.020 1 41 17 7 ILE HA H 3.907 0.020 1 42 17 7 ILE HB H 1.727 0.020 1 43 17 7 ILE HG12 H 1.237 0.020 2 44 17 7 ILE HG13 H 0.991 0.020 2 45 17 7 ILE HG2 H 0.834 0.020 1 46 17 7 ILE HD1 H 0.716 0.020 1 47 17 7 ILE C C 175.595 0.3 1 48 17 7 ILE CA C 61.777 0.3 1 49 17 7 ILE CB C 39.074 0.3 1 50 17 7 ILE CG1 C 26.334 0.3 1 51 17 7 ILE CG2 C 17.678 0.3 1 52 17 7 ILE CD1 C 13.770 0.3 1 53 17 7 ILE N N 116.996 0.3 1 54 18 8 ALA H H 8.109 0.020 1 55 18 8 ALA HA H 4.278 0.020 1 56 18 8 ALA HB H 1.176 0.020 1 57 18 8 ALA C C 179.567 0.3 1 58 18 8 ALA CA C 52.430 0.3 1 59 18 8 ALA CB C 19.286 0.3 1 60 18 8 ALA N N 125.626 0.3 1 61 19 9 GLY H H 8.265 0.020 1 62 19 9 GLY HA2 H 3.538 0.020 2 63 19 9 GLY HA3 H 3.359 0.020 2 64 19 9 GLY C C 173.364 0.3 1 65 19 9 GLY CA C 44.753 0.3 1 66 19 9 GLY N N 105.179 0.3 1 67 20 10 GLN H H 8.213 0.020 1 68 20 10 GLN HA H 4.052 0.020 1 69 20 10 GLN HB2 H 1.942 0.020 2 70 20 10 GLN HB3 H 1.639 0.020 2 71 20 10 GLN HG2 H 2.338 0.020 1 72 20 10 GLN HG3 H 2.338 0.020 1 73 20 10 GLN HE21 H 7.484 0.020 1 74 20 10 GLN HE22 H 6.708 0.020 1 75 20 10 GLN C C 175.541 0.3 1 76 20 10 GLN CA C 55.492 0.3 1 77 20 10 GLN CB C 30.287 0.3 1 78 20 10 GLN CG C 34.292 0.3 1 79 20 10 GLN CD C 180.605 0.3 1 80 20 10 GLN N N 119.272 0.3 1 81 20 10 GLN NE2 N 112.670 0.3 1 82 21 11 ARG H H 8.356 0.020 1 83 21 11 ARG HA H 4.209 0.020 1 84 21 11 ARG HB2 H 1.543 0.020 2 85 21 11 ARG HB3 H 1.501 0.020 2 86 21 11 ARG HG2 H 1.967 0.020 2 87 21 11 ARG HG3 H 1.372 0.020 2 88 21 11 ARG HD2 H 3.084 0.020 2 89 21 11 ARG HD3 H 2.981 0.020 2 90 21 11 ARG C C 177.313 0.3 1 91 21 11 ARG CA C 56.941 0.3 1 92 21 11 ARG CB C 30.666 0.3 1 93 21 11 ARG CG C 27.335 0.3 1 94 21 11 ARG CD C 44.529 0.3 1 95 21 11 ARG N N 123.788 0.3 1 96 22 12 GLY H H 8.304 0.020 1 97 22 12 GLY HA2 H 3.446 0.020 2 98 22 12 GLY HA3 H 3.543 0.020 2 99 22 12 GLY C C 173.066 0.3 1 100 22 12 GLY CA C 45.390 0.3 1 101 22 12 GLY N N 109.946 0.3 1 102 23 13 VAL H H 8.327 0.020 1 103 23 13 VAL HA H 3.863 0.020 1 104 23 13 VAL HB H 1.991 0.020 1 105 23 13 VAL HG1 H 0.898 0.020 1 106 23 13 VAL HG2 H 0.784 0.020 1 107 23 13 VAL C C 174.942 0.3 1 108 23 13 VAL CA C 62.234 0.3 1 109 23 13 VAL CB C 32.887 0.3 1 110 23 13 VAL CG1 C 21.596 0.3 1 111 23 13 VAL CG2 C 20.629 0.3 1 112 23 13 VAL N N 118.403 0.3 1 113 24 14 VAL H H 7.500 0.020 1 114 24 14 VAL HA H 3.864 0.020 1 115 24 14 VAL HB H 1.766 0.020 1 116 24 14 VAL HG1 H 0.881 0.020 1 117 24 14 VAL HG2 H 0.825 0.020 1 118 24 14 VAL C C 175.484 0.3 1 119 24 14 VAL CA C 62.544 0.3 1 120 24 14 VAL CB C 32.211 0.3 1 121 24 14 VAL CG1 C 21.965 0.3 1 122 24 14 VAL CG2 C 20.341 0.3 1 123 24 14 VAL N N 122.964 0.3 1 124 25 15 GLY H H 7.889 0.020 1 125 25 15 GLY HA2 H 3.560 0.020 2 126 25 15 GLY HA3 H 3.387 0.020 2 127 25 15 GLY C C 172.638 0.3 1 128 25 15 GLY CA C 45.200 0.3 1 129 25 15 GLY N N 108.148 0.3 1 130 26 16 LEU H H 7.940 0.020 1 131 26 16 LEU HA H 4.156 0.020 1 132 26 16 LEU HB2 H 1.310 0.020 1 133 26 16 LEU HB3 H 1.310 0.020 1 134 26 16 LEU HG H 1.618 0.020 1 135 26 16 LEU HD1 H 0.777 0.020 1 136 26 16 LEU HD2 H 0.807 0.020 1 137 26 16 LEU C C 175.230 0.3 1 138 26 16 LEU CA C 53.755 0.3 1 139 26 16 LEU CB C 41.104 0.3 1 140 26 16 LEU CG C 27.331 0.3 1 141 26 16 LEU CD1 C 22.658 0.3 1 142 26 16 LEU CD2 C 23.055 0.3 1 143 26 16 LEU N N 117.641 0.3 1 stop_ save_