data_4364 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Dynamics of Stromelysin/Inhibitor Interactions Studied by 15N NMR Relaxation Measurements: Comparison of Ligand Binding to the S1-S3 and S1-S3PSubsites ; _BMRB_accession_number 4364 _BMRB_flat_file_name bmr4364.str _Entry_type original _Submission_date 1999-06-28 _Accession_date 1999-06-29 _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 Yuan Peng . . 2 Marshall Vincent P . 3 Petzold Gary L . 4 Poorman Roger A . 5 Stockman Brian J . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 254 "13C chemical shifts" 252 "15N chemical shifts" 142 "T1 relaxation values" 138 "T2 relaxation values" 138 "order parameters" 138 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-11-30 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4365 'complex with PNU-107859' 4366 'complex with PNU-142372' stop_ _Original_release_date 2000-11-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dynamics of Stromelysin/Inhibitor Interactions Studied by 15N NMR Relaxation Measurements: Comparison of Ligand Binding to the S1-S3 and S1-S3 Subsites ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 10549133 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yuan Peng . . 2 Marshall Vincent P . 3 Petzold Gary L . 4 Poorman Roger A . 5 Stockman Brian J . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 15 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 55 _Page_last 64 _Year 1999 _Details . loop_ _Keyword 'Hydroxamic acid' Ligand 'Matrix metalloproteinase' 'Protein dynamics' Stromelysin Thiadiazole stop_ save_ ################################## # Molecular system description # ################################## save_stromelysin_PNU-99533 _Saveframe_category molecular_system _Mol_system_name 'stromelysin-ligand complexes' _Abbreviation_common 'stromelysin-ligand complexes' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label stromelysin $stromelysin PNU-99533 $PNU stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_stromelysin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common stromelysin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 166 _Mol_residue_sequence ; PKWRKTHLTYRIVNYPPDLP KDAVDSAVEKALKVWEEVTP LTFSRLYEGEADIMISFAVR EHGDFYPFDGPGNVLAHAYA PGPGINGDAHFDDDEQWTKD TTGTNLFLVAAHEIGHSLGL FHSANTEALMYPLYHSLTDL TRFRLSQDDINGIQSLYGPP PDSPET ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 LYS 3 TRP 4 ARG 5 LYS 6 THR 7 HIS 8 LEU 9 THR 10 TYR 11 ARG 12 ILE 13 VAL 14 ASN 15 TYR 16 PRO 17 PRO 18 ASP 19 LEU 20 PRO 21 LYS 22 ASP 23 ALA 24 VAL 25 ASP 26 SER 27 ALA 28 VAL 29 GLU 30 LYS 31 ALA 32 LEU 33 LYS 34 VAL 35 TRP 36 GLU 37 GLU 38 VAL 39 THR 40 PRO 41 LEU 42 THR 43 PHE 44 SER 45 ARG 46 LEU 47 TYR 48 GLU 49 GLY 50 GLU 51 ALA 52 ASP 53 ILE 54 MET 55 ILE 56 SER 57 PHE 58 ALA 59 VAL 60 ARG 61 GLU 62 HIS 63 GLY 64 ASP 65 PHE 66 TYR 67 PRO 68 PHE 69 ASP 70 GLY 71 PRO 72 GLY 73 ASN 74 VAL 75 LEU 76 ALA 77 HIS 78 ALA 79 TYR 80 ALA 81 PRO 82 GLY 83 PRO 84 GLY 85 ILE 86 ASN 87 GLY 88 ASP 89 ALA 90 HIS 91 PHE 92 ASP 93 ASP 94 ASP 95 GLU 96 GLN 97 TRP 98 THR 99 LYS 100 ASP 101 THR 102 THR 103 GLY 104 THR 105 ASN 106 LEU 107 PHE 108 LEU 109 VAL 110 ALA 111 ALA 112 HIS 113 GLU 114 ILE 115 GLY 116 HIS 117 SER 118 LEU 119 GLY 120 LEU 121 PHE 122 HIS 123 SER 124 ALA 125 ASN 126 THR 127 GLU 128 ALA 129 LEU 130 MET 131 TYR 132 PRO 133 LEU 134 TYR 135 HIS 136 SER 137 LEU 138 THR 139 ASP 140 LEU 141 THR 142 ARG 143 PHE 144 ARG 145 LEU 146 SER 147 GLN 148 ASP 149 ASP 150 ILE 151 ASN 152 GLY 153 ILE 154 GLN 155 SER 156 LEU 157 TYR 158 GLY 159 PRO 160 PRO 161 PRO 162 ASP 163 SER 164 PRO 165 GLU 166 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-04 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 BMRB 15120 MMP3 95.78 161 99.37 99.37 1.04e-111 BMRB 15395 MMP3 95.78 161 98.74 98.74 3.88e-110 BMRB 15396 MMP3 95.78 161 98.74 98.74 3.88e-110 BMRB 4173 STROMELYSIN-1 100.00 173 99.40 99.40 1.41e-116 BMRB 4365 stromelysin 100.00 166 100.00 100.00 8.15e-118 BMRB 4366 stromelysin 100.00 166 100.00 100.00 8.15e-118 PDB 1B3D Stromelysin-1 100.00 173 99.40 99.40 1.41e-116 PDB 1B8Y "X-Ray Structure Of Human Stromelysin Catalytic Domain Complexed With Non-Peptide Inhibitors: Implications For Inhibitor Selecti" 96.39 167 99.38 99.38 4.01e-112 PDB 1BIW "Design And Synthesis Of Conformationally-Constrained Mmp Inhibitors" 100.00 173 99.40 99.40 1.41e-116 PDB 1BM6 "Solution Structure Of The Catalytic Domain Of Human Stromelysin-1 Complexed To A Potent Non-Peptidic Inhibitor, Nmr, 20 Structu" 100.00 173 99.40 99.40 1.41e-116 PDB 1BQO "Discovery Of Potent, Achiral Matrix Metalloproteinase Inhibitors" 100.00 173 99.40 99.40 1.41e-116 PDB 1C3I "Human Stromelysin-1 Catalytic Domain Complexed With Ro-26-2812" 100.00 173 99.40 99.40 1.41e-116 PDB 1C8T "Human Stromelysin-1 (E202q) Catalytic Domain Complexed With Ro-26-2812" 97.59 167 98.77 99.38 4.76e-113 PDB 1CAQ "X-Ray Structure Of Human Stromelysin Catalytic Domain Complexes With Non-Peptide Inhibitors: Implication For Inhibitor Selectiv" 96.99 168 99.38 99.38 8.15e-113 PDB 1CIZ "X-ray Structure Of Human Stromelysin Catalytic Domain Complexes With Non-peptide Inhibitors: Implication For Inhibitor Selectiv" 96.99 168 99.38 99.38 8.15e-113 PDB 1CQR "Crystal Structure Of The Stromelysin Catalytic Domain At 2.0 A Resolution" 100.00 173 99.40 99.40 1.41e-116 PDB 1D5J "Crystal Structure Of Mmp3 Complexed With A Thiazepine Based Inhibitor." 100.00 173 99.40 99.40 1.41e-116 PDB 1D7X "Crystal Structure Of Mmp3 Complexed With A Modified Proline Scaffold Based Inhibitor." 100.00 173 99.40 99.40 1.41e-116 PDB 1D8F "Crystal Structure Of Mmp3 Complexed With A Piperazine Based Inhibitor." 100.00 173 99.40 99.40 1.41e-116 PDB 1D8M "Crystal Structure Of Mmp3 Complexed With A Heterocycle- Based Inhibitor" 100.00 173 99.40 99.40 1.41e-116 PDB 1G05 "Heterocycle-Based Mmp Inhibitor With P2'substituents" 100.00 173 99.40 99.40 1.41e-116 PDB 1G49 "A Carboxylic Acid Based Inhibitor In Complex With Mmp3" 100.00 173 99.40 99.40 1.41e-116 PDB 1G4K "X-ray Structure Of A Novel Matrix Metalloproteinase Inhibitor Complexed To Stromelysin" 96.99 168 99.38 99.38 8.15e-113 PDB 1HFS "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With The N-Carboxy-Alkyl Inhibitor L-764," 95.18 160 99.37 99.37 6.89e-111 PDB 1HY7 "A Carboxylic Acid Based Inhibitor In Complex With Mmp3" 100.00 173 99.40 99.40 1.41e-116 PDB 1OO9 "Orientation In Solution Of Mmp-3 Catalytic Domain And N- Timp-1 From Residual Dipolar Couplings" 96.99 168 99.38 99.38 8.15e-113 PDB 1QIA "Crystal Structure Of Stromelysin Catalytic Domain" 96.99 162 99.38 99.38 3.68e-113 PDB 1QIC "Crystal Structure Of Stromelysin Catalytic Domain" 96.39 161 99.38 99.38 1.91e-112 PDB 1SLM "Crystal Structure Of Fibroblast Stromelysin-1: The C-Truncated Human Proenzyme" 100.00 255 99.40 99.40 1.04e-116 PDB 1SLN "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With The N-Carboxy-Alkyl Inhibitor L-702," 100.00 173 99.40 99.40 1.41e-116 PDB 1UEA "Mmp-3TIMP-1 Complex" 100.00 173 98.19 98.19 3.09e-114 PDB 1UMS "Stromelysin-1 Catalytic Domain With Hydrophobic Inhibitor Bound, Ph 7.0, 32oc, 20 Mm Cacl2, 15% Acetonitrile; Nmr Ensemble Of 2" 100.00 174 99.40 99.40 2.12e-116 PDB 1UMT "Stromelysin-1 Catalytic Domain With Hydrophobic Inhibitor Bound, Ph 7.0, 32oc, 20 Mm Cacl2, 15% Acetonitrile; Nmr Average Of 20" 100.00 174 99.40 99.40 2.12e-116 PDB 1USN "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With Thiadiazole Inhibitor Pnu-142372" 95.18 165 99.37 99.37 1.72e-110 PDB 2D1O "Stromelysin-1 (Mmp-3) Complexed To A Hydroxamic Acid Inhibitor" 98.80 171 99.39 99.39 4.04e-115 PDB 2JNP "Solution Structure Of Matrix Metalloproteinase 3 (Mmp-3) In The Presence Of N-Isobutyl-N-[4- Methoxyphenylsulfonyl]glycyl Hydro" 95.78 161 99.37 99.37 1.04e-111 PDB 2JT5 "Solution Structure Of Matrix Metalloproteinase 3 (mmp-3) In The Presence Of N-hydroxy-2-[n-(2-hydroxyethyl)biphenyl-4- Sulfonam" 95.78 161 99.37 99.37 1.04e-111 PDB 2JT6 "Solution Structure Of Matrix Metalloproteinase 3 (Mmp-3) In The Presence Of 3-4'-Cyanobyphenyl-4-Yloxy)-N- Hdydroxypropionamide" 95.78 161 99.37 99.37 1.04e-111 PDB 2SRT "Catalytic Domain Of Human Stromelysin-1 At Ph 5.5 And 40oc Complexed With Inhibitor" 100.00 173 99.40 99.40 1.41e-116 PDB 2USN "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With Thiadiazole Inhibitor Pnu-141803" 95.18 165 99.37 99.37 1.72e-110 PDB 3OHL "Catalytic Domain Of Stromelysin-1 In Complex With N-Hydroxy-2-(4- Methoxy-N-(Pyridine-3-Ylmethyl)phenylsulfonamido)acetamide" 96.39 167 99.38 99.38 4.01e-112 PDB 3OHO "Catalytic Domain Of Stromelysin-1 In Complex With N-Hydroxy-2-(4- Methylphenylsulfonamido)acetamide" 97.59 169 99.38 99.38 1.30e-113 PDB 3USN "Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With The Thiadiazole Inhibitor Ipnu-107859, Nmr, " 96.99 168 99.38 99.38 8.15e-113 PDB 4DPE "Structure Of Mmp3 Complexed With A Platinum-based Inhibitor." 100.00 173 99.40 99.40 1.41e-116 PDB 4G9L "Structure Of Mmp3 Complexed With Nngh Inhibitor" 100.00 173 99.40 99.40 1.41e-116 PDB 4JA1 "Structure Of Mmp3 Complexed With A Platinum-based Inhibitor" 100.00 173 99.40 99.40 1.41e-116 DBJ BAD97003 "matrix metalloproteinase 3 preproprotein variant [Homo sapiens]" 100.00 477 99.40 99.40 1.30e-113 DBJ BAD97011 "matrix metalloproteinase 3 preproprotein variant [Homo sapiens]" 100.00 477 99.40 99.40 1.30e-113 DBJ BAG36115 "unnamed protein product [Homo sapiens]" 100.00 477 99.40 99.40 1.30e-113 EMBL CAA28859 "preprostromelysin [Homo sapiens]" 100.00 477 99.40 99.40 1.30e-113 GB AAA00036 "prostromelysin=matrix metalloproteinase [human, Peptide, 477 aa]" 100.00 477 99.40 99.40 1.30e-113 GB AAA36321 "matrix metalloproteinase-3 [Homo sapiens]" 100.00 477 99.40 99.40 1.30e-113 GB AAB36942 "stromelysin [Homo sapiens]" 100.00 477 99.40 99.40 1.30e-113 GB AAD45887 "stromelysin catalytic domain [synthetic construct]" 100.00 174 99.40 99.40 2.12e-116 GB AAH69676 "Matrix metallopeptidase 3 (stromelysin 1, progelatinase) [Homo sapiens]" 100.00 477 99.40 99.40 1.30e-113 REF NP_002413 "stromelysin-1 preproprotein [Homo sapiens]" 100.00 477 99.40 99.40 1.30e-113 REF XP_002822450 "PREDICTED: stromelysin-1 [Pongo abelii]" 100.00 477 98.19 99.40 7.68e-113 REF XP_003253099 "PREDICTED: stromelysin-1 [Nomascus leucogenys]" 100.00 477 98.80 99.40 1.63e-113 REF XP_003828425 "PREDICTED: stromelysin-1 [Pan paniscus]" 100.00 477 99.40 99.40 9.80e-114 REF XP_004052086 "PREDICTED: stromelysin-1 [Gorilla gorilla gorilla]" 100.00 477 98.19 98.80 4.39e-112 SP P08254 "RecName: Full=Stromelysin-1; Short=SL-1; AltName: Full=Matrix metalloproteinase-3; Short=MMP-3; AltName: Full=Transin-1; Flags:" 100.00 477 99.40 99.40 1.30e-113 stop_ save_ ############# # Ligands # ############# save_PNU _Saveframe_category ligand _Mol_type non-polymer _Name_common "PNU (6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE)" _BMRB_code . _PDB_code PNU _Molecular_mass 306.771 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 18 14:49:51 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? N2 N2 N . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? N6 N6 N . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? N9 N9 N . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? O14 O14 O . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? S17 S17 S . 0 . ? N18 N18 N . 0 . ? CL19 CL19 CL . 0 . ? C21 C21 C . 0 . ? HC4 HC4 H . 0 . ? HC8 HC8 H . 0 . ? H11C H11C H . 0 . ? H13C H13C H . 0 . ? H15C H15C H . 0 . ? H16C H16C H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H211 H211 H . 0 . ? H212 H212 H . 0 . ? H213 H213 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C1 N2 ? ? SING C1 N6 ? ? SING C1 S17 ? ? SING N2 C3 ? ? DOUB C3 C4 ? ? SING C3 N18 ? ? SING C4 C5 ? ? SING C4 HC4 ? ? DOUB C5 N6 ? ? SING C5 CL19 ? ? DOUB C7 C8 ? ? SING C7 C12 ? ? SING C7 O14 ? ? SING C8 N9 ? ? SING C8 HC8 ? ? DOUB N9 C10 ? ? SING C10 C11 ? ? SING C10 C16 ? ? DOUB C11 C12 ? ? SING C11 H11C ? ? SING C12 C13 ? ? DOUB C13 C15 ? ? SING C13 H13C ? ? SING O14 C15 ? ? SING C15 H15C ? ? SING C16 S17 ? ? SING C16 C21 ? ? SING C16 H16C ? ? SING N18 H181 ? ? SING N18 H182 ? ? SING C21 H211 ? ? SING C21 H212 ? ? SING C21 H213 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $stromelysin human 9606 Eukaryota Metazoa Homo sapiens 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 $stromelysin 'recombinat technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $stromelysin 0.9 mM [U-15N] $PNU 0.9 mM . imidazole 10 mM [U-2H] CaCl2 2.5 mM . ZnCl2 5 uM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY-HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HMQC' _Sample_label $sample save_ save_3D_1H-13C-15N_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-15N HNCA' _Sample_label $sample save_ save_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample save_ save_CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample save_ save_HBHACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _Sample_label $sample save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample save_ save_15N_R1_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R1' _Sample_label $sample save_ save_15N_R2_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R2' _Sample_label $sample save_ save_15N-1H_NOE_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H NOE' _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . n/a temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label TMS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.25145002 $entry_citation $entry_citation H2O H 1 protons ppm 4.70 . direct . . . . $entry_citation $entry_citation TMS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.10132914 $entry_citation $entry_citation 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_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample stop_ _Sample_conditions_label $conditions _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name stromelysin _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 . 1 PRO HA H 4.32 0.02 1 2 . 1 PRO CA C 61.1 0.1 1 3 . 2 LYS H H 7.34 0.02 1 4 . 2 LYS HA H 4.38 0.02 1 5 . 2 LYS CA C 52.3 0.1 1 6 . 2 LYS CB C 33.1 0.1 1 7 . 2 LYS N N 113.7 0.1 1 8 . 3 TRP H H 8.16 0.02 1 9 . 3 TRP HA H 4.09 0.02 1 10 . 3 TRP CA C 55.4 0.1 1 11 . 3 TRP N N 122.9 0.1 1 12 . 4 ARG CA C 53.1 0.1 1 13 . 4 ARG CB C 26.7 0.1 1 14 . 5 LYS H H 7.53 0.02 1 15 . 5 LYS CA C 51.9 0.1 1 16 . 5 LYS CB C 32.1 0.1 1 17 . 5 LYS N N 116.3 0.1 1 18 . 6 THR H H 8.03 0.02 1 19 . 6 THR HA H 4.27 0.02 1 20 . 6 THR CA C 58.9 0.1 1 21 . 6 THR CB C 66.8 0.1 1 22 . 6 THR N N 105.1 0.1 1 23 . 7 HIS H H 7.01 0.02 1 24 . 7 HIS HA H 5.03 0.02 1 25 . 7 HIS CA C 51.7 0.1 1 26 . 7 HIS CB C 27.4 0.1 1 27 . 7 HIS N N 119.5 0.1 1 28 . 8 LEU H H 8.25 0.02 1 29 . 8 LEU HA H 4.43 0.02 1 30 . 8 LEU CA C 50.5 0.1 1 31 . 8 LEU N N 127.7 0.1 1 32 . 9 THR H H 9.19 0.02 1 33 . 9 THR HA H 5.71 0.02 1 34 . 9 THR CA C 55.8 0.1 1 35 . 9 THR CB C 70.7 0.1 1 36 . 9 THR N N 110.1 0.1 1 37 . 10 TYR H H 8.61 0.02 1 38 . 10 TYR HA H 5.60 0.02 1 39 . 10 TYR CA C 52.5 0.1 1 40 . 10 TYR CB C 39.9 0.1 1 41 . 10 TYR N N 117.4 0.1 1 42 . 11 ARG H H 8.16 0.02 1 43 . 11 ARG HA H 4.30 0.02 1 44 . 11 ARG CA C 52.7 0.1 1 45 . 11 ARG CB C 32.1 0.1 1 46 . 11 ARG N N 119.3 0.1 1 47 . 12 ILE H H 8.38 0.02 1 48 . 12 ILE HA H 4.30 0.02 1 49 . 12 ILE CA C 59.2 0.1 1 50 . 12 ILE N N 127.9 0.1 1 51 . 13 VAL H H 9.51 0.02 1 52 . 13 VAL HA H 3.35 0.02 1 53 . 13 VAL CA C 63.7 0.1 1 54 . 13 VAL CB C 30.3 0.1 1 55 . 13 VAL N N 129.5 0.1 1 56 . 14 ASN H H 7.66 0.02 1 57 . 14 ASN CA C 48.8 0.1 1 58 . 14 ASN CB C 37.0 0.1 1 59 . 14 ASN N N 115.9 0.1 1 60 . 15 TYR H H 8.03 0.02 1 61 . 15 TYR HA H 4.29 0.02 1 62 . 15 TYR CA C 56.5 0.1 1 63 . 15 TYR N N 111.4 0.1 1 64 . 17 PRO CA C 61.0 0.1 1 65 . 17 PRO CB C 29.3 0.1 1 66 . 18 ASP H H 8.84 0.02 1 67 . 18 ASP HA H 4.05 0.02 1 68 . 18 ASP CA C 53.6 0.1 1 69 . 18 ASP N N 121.2 0.1 1 70 . 19 LEU H H 6.84 0.02 1 71 . 19 LEU HA H 4.85 0.02 1 72 . 19 LEU CA C 54.2 0.1 1 73 . 19 LEU N N 115.8 0.1 1 74 . 20 PRO CA C 59.8 0.1 1 75 . 20 PRO CB C 30.0 0.1 1 76 . 21 LYS H H 8.61 0.02 1 77 . 21 LYS HA H 3.67 0.02 1 78 . 21 LYS CA C 58.3 0.1 1 79 . 21 LYS CB C 30.0 0.1 1 80 . 21 LYS N N 123.4 0.1 1 81 . 22 ASP H H 8.47 0.02 1 82 . 22 ASP HA H 4.28 0.02 1 83 . 22 ASP CA C 54.4 0.1 1 84 . 22 ASP CB C 37.5 0.1 1 85 . 22 ASP N N 113.4 0.1 1 86 . 23 ALA H H 7.29 0.02 1 87 . 23 ALA HA H 4.25 0.02 1 88 . 23 ALA HB H 1.53 0.02 1 89 . 23 ALA CA C 51.9 0.1 1 90 . 23 ALA CB C 16.8 0.1 1 91 . 23 ALA N N 122.3 0.1 1 92 . 24 VAL H H 7.50 0.02 1 93 . 24 VAL HA H 3.52 0.02 1 94 . 24 VAL CA C 63.9 0.1 1 95 . 24 VAL N N 121.5 0.1 1 96 . 25 ASP H H 8.53 0.02 1 97 . 25 ASP CA C 55.8 0.1 1 98 . 25 ASP CB C 37.8 0.1 1 99 . 25 ASP N N 119.2 0.1 1 100 . 26 SER H H 8.02 0.02 1 101 . 26 SER HA H 4.20 0.02 1 102 . 26 SER CA C 59.2 0.1 1 103 . 26 SER CB C 61.1 0.1 1 104 . 26 SER N N 112.1 0.1 1 105 . 27 ALA H H 7.65 0.02 1 106 . 27 ALA HA H 4.13 0.02 1 107 . 27 ALA CA C 53.4 0.1 1 108 . 27 ALA CB C 16.1 0.1 1 109 . 27 ALA N N 123.7 0.1 1 110 . 28 VAL H H 7.96 0.02 1 111 . 28 VAL HA H 3.18 0.02 1 112 . 28 VAL CA C 65.0 0.1 1 113 . 28 VAL CB C 29.3 0.1 1 114 . 28 VAL N N 115.5 0.1 1 115 . 29 GLU H H 8.37 0.02 1 116 . 29 GLU HA H 3.62 0.02 1 117 . 29 GLU CA C 57.9 0.1 1 118 . 29 GLU CB C 27.2 0.1 1 119 . 29 GLU N N 117.8 0.1 1 120 . 30 LYS H H 8.28 0.02 1 121 . 30 LYS HA H 3.87 0.02 1 122 . 30 LYS CA C 57.5 0.1 1 123 . 30 LYS CB C 30.0 0.1 1 124 . 30 LYS N N 118.8 0.1 1 125 . 31 ALA H H 8.03 0.02 1 126 . 31 ALA HA H 3.96 0.02 1 127 . 31 ALA CA C 53.4 0.1 1 128 . 31 ALA CB C 16.3 0.1 1 129 . 31 ALA N N 123.0 0.1 1 130 . 32 LEU H H 7.68 0.02 1 131 . 32 LEU HA H 3.60 0.02 1 132 . 32 LEU CA C 55.4 0.1 1 133 . 32 LEU CB C 38.6 0.1 1 134 . 32 LEU N N 115.1 0.1 1 135 . 33 LYS H H 7.80 0.02 1 136 . 33 LYS CA C 56.3 0.1 1 137 . 33 LYS CB C 29.8 0.1 1 138 . 33 LYS N N 118.6 0.1 1 139 . 34 VAL H H 7.44 0.02 1 140 . 34 VAL HA H 3.74 0.02 1 141 . 34 VAL CA C 63.1 0.1 1 142 . 34 VAL CB C 29.0 0.1 1 143 . 34 VAL N N 114.5 0.1 1 144 . 35 TRP H H 6.66 0.02 1 145 . 35 TRP CA C 55.6 0.1 1 146 . 35 TRP CB C 28.0 0.1 1 147 . 35 TRP N N 117.3 0.1 1 148 . 36 GLU H H 8.58 0.02 1 149 . 36 GLU HA H 3.91 0.02 1 150 . 36 GLU CA C 57.3 0.1 1 151 . 36 GLU CB C 29.0 0.1 1 152 . 36 GLU N N 122.5 0.1 1 153 . 37 GLU H H 7.80 0.02 1 154 . 37 GLU HA H 4.10 0.02 1 155 . 37 GLU CA C 56.3 0.1 1 156 . 37 GLU CB C 28.5 0.1 1 157 . 37 GLU N N 111.1 0.1 1 158 . 38 VAL H H 7.04 0.02 1 159 . 38 VAL CA C 57.9 0.1 1 160 . 38 VAL CB C 30.0 0.1 1 161 . 38 VAL N N 104.6 0.1 1 162 . 39 THR H H 7.63 0.02 1 163 . 39 THR HA H 5.42 0.02 1 164 . 39 THR CA C 57.9 0.1 1 165 . 39 THR N N 111.2 0.1 1 166 . 40 PRO CA C 60.1 0.1 1 167 . 40 PRO CB C 29.3 0.1 1 168 . 41 LEU H H 7.32 0.02 1 169 . 41 LEU CA C 52.5 0.1 1 170 . 41 LEU CB C 40.4 0.1 1 171 . 41 LEU N N 117.6 0.1 1 172 . 42 THR H H 8.12 0.02 1 173 . 42 THR HA H 4.48 0.02 1 174 . 42 THR CA C 57.5 0.1 1 175 . 42 THR CB C 70.1 0.1 1 176 . 42 THR N N 109.8 0.1 1 177 . 43 PHE H H 8.27 0.02 1 178 . 43 PHE HA H 5.70 0.02 1 179 . 43 PHE CA C 54.0 0.1 1 180 . 43 PHE CB C 40.9 0.1 1 181 . 43 PHE N N 116.8 0.1 1 182 . 44 SER H H 8.80 0.02 1 183 . 44 SER HA H 4.86 0.02 1 184 . 44 SER CA C 55.0 0.1 1 185 . 44 SER CB C 63.4 0.1 1 186 . 44 SER N N 116.1 0.1 1 187 . 45 ARG H H 8.50 0.02 1 188 . 45 ARG HA H 3.47 0.02 1 189 . 45 ARG CA C 53.4 0.1 1 190 . 45 ARG N N 124.7 0.1 1 191 . 46 LEU H H 8.58 0.02 1 192 . 46 LEU CA C 50.7 0.1 1 193 . 46 LEU CB C 43.2 0.1 1 194 . 46 LEU N N 124.9 0.1 1 195 . 47 TYR H H 9.21 0.02 1 196 . 47 TYR HA H 4.33 0.02 1 197 . 47 TYR CA C 56.5 0.1 1 198 . 47 TYR CB C 37.3 0.1 1 199 . 47 TYR N N 118.6 0.1 1 200 . 48 GLU H H 7.47 0.02 1 201 . 48 GLU HA H 4.33 0.02 1 202 . 48 GLU CA C 52.3 0.1 1 203 . 48 GLU CB C 30.5 0.1 1 204 . 48 GLU N N 116.4 0.1 1 205 . 49 GLY H H 8.52 0.02 1 206 . 49 GLY HA2 H 3.70 0.02 2 207 . 49 GLY HA3 H 4.00 0.02 2 208 . 49 GLY CA C 42.2 0.1 1 209 . 49 GLY N N 108.1 0.1 1 210 . 50 GLU H H 8.21 0.02 1 211 . 50 GLU HA H 4.30 0.02 1 212 . 50 GLU HB2 H 1.83 0.02 2 213 . 50 GLU CA C 53.6 0.1 1 214 . 50 GLU CB C 27.4 0.1 1 215 . 50 GLU N N 118.9 0.1 1 216 . 51 ALA H H 8.02 0.02 1 217 . 51 ALA HA H 4.40 0.02 1 218 . 51 ALA HB H 0.85 0.02 1 219 . 51 ALA CA C 47.1 0.1 1 220 . 51 ALA CB C 19.7 0.1 1 221 . 51 ALA N N 131.3 0.1 1 222 . 52 ASP H H 8.30 0.02 1 223 . 52 ASP HA H 4.30 0.02 1 224 . 52 ASP CA C 56.5 0.1 1 225 . 52 ASP CB C 38.8 0.1 1 226 . 52 ASP N N 121.7 0.1 1 227 . 53 ILE H H 8.61 0.02 1 228 . 53 ILE CA C 58.3 0.1 1 229 . 53 ILE CB C 37.0 0.1 1 230 . 53 ILE N N 123.5 0.1 1 231 . 54 MET H H 7.26 0.02 1 232 . 54 MET HA H 4.90 0.02 1 233 . 54 MET CA C 51.5 0.1 1 234 . 54 MET N N 126.3 0.1 1 235 . 55 ILE H H 9.18 0.02 1 236 . 55 ILE HA H 5.34 0.02 1 237 . 55 ILE CA C 58.5 0.1 1 238 . 55 ILE CB C 37.8 0.1 1 239 . 55 ILE N N 128.0 0.1 1 240 . 56 SER H H 8.52 0.02 1 241 . 56 SER HA H 4.99 0.02 1 242 . 56 SER CA C 54.6 0.1 1 243 . 56 SER CB C 64.2 0.1 1 244 . 56 SER N N 118.0 0.1 1 245 . 57 PHE H H 9.56 0.02 1 246 . 57 PHE HA H 5.20 0.02 1 247 . 57 PHE CA C 54.4 0.1 1 248 . 57 PHE N N 119.9 0.1 1 249 . 58 ALA H H 9.25 0.02 1 250 . 58 ALA HA H 4.77 0.02 1 251 . 58 ALA HB H 0.96 0.02 1 252 . 58 ALA CA C 48.8 0.1 1 253 . 58 ALA CB C 21.2 0.1 1 254 . 58 ALA N N 125.1 0.1 1 255 . 59 VAL H H 8.19 0.02 1 256 . 59 VAL HA H 4.89 0.02 1 257 . 59 VAL CA C 57.3 0.1 1 258 . 59 VAL N N 111.7 0.1 1 259 . 60 ARG H H 9.55 0.02 1 260 . 60 ARG HA H 3.77 0.02 1 261 . 60 ARG CA C 54.2 0.1 1 262 . 60 ARG N N 117.2 0.1 1 263 . 61 GLU H H 8.31 0.02 1 264 . 61 GLU HA H 4.25 0.02 1 265 . 61 GLU CA C 55.8 0.1 1 266 . 61 GLU N N 128.0 0.1 1 267 . 62 HIS H H 9.15 0.02 1 268 . 62 HIS HA H 5.05 0.02 1 269 . 62 HIS CA C 52.3 0.1 1 270 . 62 HIS CB C 26.4 0.1 1 271 . 62 HIS N N 121.0 0.1 1 272 . 63 GLY H H 8.46 0.02 1 273 . 63 GLY CA C 43.6 0.1 1 274 . 63 GLY N N 108.9 0.1 1 275 . 64 ASP H H 6.93 0.02 1 276 . 64 ASP HA H 4.50 0.02 1 277 . 64 ASP CA C 48.8 0.1 1 278 . 64 ASP N N 116.9 0.1 1 279 . 65 PHE CA C 56.2 0.1 1 280 . 65 PHE CB C 35.5 0.1 1 281 . 66 TYR H H 6.81 0.02 1 282 . 66 TYR HA H 4.87 0.02 1 283 . 66 TYR CA C 51.9 0.1 1 284 . 66 TYR N N 116.4 0.1 1 285 . 68 PHE CA C 55.4 0.1 1 286 . 68 PHE CB C 36.0 0.1 1 287 . 69 ASP H H 7.82 0.02 1 288 . 69 ASP CA C 51.3 0.1 1 289 . 69 ASP N N 115.7 0.1 1 290 . 70 GLY H H 8.89 0.02 1 291 . 70 GLY CA C 42.0 0.1 1 292 . 70 GLY N N 110.1 0.1 1 293 . 71 PRO CA C 61.6 0.1 1 294 . 71 PRO CB C 29.3 0.1 1 295 . 72 GLY H H 11.57 0.02 1 296 . 72 GLY HA2 H 3.93 0.02 2 297 . 72 GLY CA C 41.1 0.1 1 298 . 72 GLY N N 119.7 0.1 1 299 . 73 ASN H H 9.05 0.02 1 300 . 73 ASN HA H 3.75 0.02 1 301 . 73 ASN CA C 53.8 0.1 1 302 . 73 ASN CB C 36.0 0.1 1 303 . 73 ASN N N 119.0 0.1 1 304 . 74 VAL H H 10.12 0.02 1 305 . 74 VAL HA H 3.58 0.02 1 306 . 74 VAL CA C 63.5 0.1 1 307 . 74 VAL N N 126.8 0.1 1 308 . 75 LEU H H 9.20 0.02 1 309 . 75 LEU CA C 53.6 0.1 1 310 . 75 LEU CB C 41.7 0.1 1 311 . 75 LEU N N 127.5 0.1 1 312 . 76 ALA H H 7.25 0.02 1 313 . 76 ALA HA H 4.43 0.02 1 314 . 76 ALA CA C 49.4 0.1 1 315 . 76 ALA CB C 19.4 0.1 1 316 . 76 ALA N N 113.5 0.1 1 317 . 77 HIS H H 9.24 0.02 1 318 . 77 HIS CA C 52.1 0.1 1 319 . 77 HIS N N 114.0 0.1 1 320 . 78 ALA H H 8.46 0.02 1 321 . 78 ALA CA C 49.0 0.1 1 322 . 78 ALA N N 120.5 0.1 1 323 . 79 TYR H H 7.80 0.02 1 324 . 79 TYR HA H 4.29 0.02 1 325 . 79 TYR CA C 54.6 0.1 1 326 . 79 TYR N N 117.7 0.1 1 327 . 80 ALA H H 7.50 0.02 1 328 . 80 ALA CA C 48.0 0.1 1 329 . 80 ALA N N 120.3 0.1 1 330 . 82 GLY H H 5.51 0.02 1 331 . 82 GLY CA C 41.4 0.1 1 332 . 82 GLY N N 107.9 0.1 1 333 . 83 PRO CA C 60.6 0.1 1 334 . 83 PRO CB C 31.1 0.1 1 335 . 84 GLY H H 8.77 0.02 1 336 . 84 GLY HA2 H 3.75 0.02 2 337 . 84 GLY HA3 H 3.89 0.02 2 338 . 84 GLY CA C 44.5 0.1 1 339 . 84 GLY N N 109.6 0.1 1 340 . 85 ILE H H 8.93 0.02 1 341 . 85 ILE HA H 4.14 0.02 1 342 . 85 ILE CA C 59.6 0.1 1 343 . 85 ILE N N 131.6 0.1 1 344 . 86 ASN H H 7.15 0.02 1 345 . 86 ASN HA H 4.15 0.02 1 346 . 86 ASN CA C 53.6 0.1 1 347 . 86 ASN CB C 33.4 0.1 1 348 . 86 ASN N N 118.1 0.1 1 349 . 87 GLY H H 7.68 0.02 1 350 . 87 GLY CA C 43.6 0.1 1 351 . 87 GLY N N 118.7 0.1 1 352 . 88 ASP H H 7.93 0.02 1 353 . 88 ASP CA C 53.1 0.1 1 354 . 88 ASP N N 121.3 0.1 1 355 . 89 ALA H H 8.08 0.02 1 356 . 89 ALA HB H 1.00 0.02 1 357 . 89 ALA CA C 49.0 0.1 1 358 . 89 ALA CB C 19.7 0.1 1 359 . 89 ALA N N 117.5 0.1 1 360 . 90 HIS H H 9.09 0.02 1 361 . 90 HIS HA H 5.75 0.02 1 362 . 90 HIS CA C 48.4 0.1 1 363 . 90 HIS CB C 32.1 0.1 1 364 . 90 HIS N N 119.7 0.1 1 365 . 91 PHE H H 8.84 0.02 1 366 . 91 PHE HA H 4.07 0.02 1 367 . 91 PHE CA C 54.4 0.1 1 368 . 91 PHE CB C 39.1 0.1 1 369 . 91 PHE N N 122.4 0.1 1 370 . 92 ASP H H 7.96 0.02 1 371 . 92 ASP HA H 4.39 0.02 1 372 . 92 ASP CA C 51.5 0.1 1 373 . 92 ASP CB C 38.3 0.1 1 374 . 92 ASP N N 123.2 0.1 1 375 . 93 ASP H H 9.84 0.02 1 376 . 93 ASP HA H 5.50 0.02 1 377 . 93 ASP HB2 H 2.60 0.02 2 378 . 93 ASP HB3 H 2.71 0.02 2 379 . 93 ASP CA C 50.9 0.1 1 380 . 93 ASP CB C 38.3 0.1 1 381 . 93 ASP N N 128.0 0.1 1 382 . 94 ASP H H 9.28 0.02 1 383 . 94 ASP CA C 54.2 0.1 1 384 . 94 ASP CB C 36.5 0.1 1 385 . 94 ASP N N 123.8 0.1 1 386 . 95 GLU H H 7.22 0.02 1 387 . 95 GLU HA H 4.48 0.02 1 388 . 95 GLU CA C 51.1 0.1 1 389 . 95 GLU CB C 23.8 0.1 1 390 . 95 GLU N N 115.6 0.1 1 391 . 96 GLN H H 8.36 0.02 1 392 . 96 GLN HA H 4.33 0.02 1 393 . 96 GLN CA C 51.1 0.1 1 394 . 96 GLN CB C 25.1 0.1 1 395 . 96 GLN N N 126.2 0.1 1 396 . 97 TRP H H 9.60 0.02 1 397 . 97 TRP HA H 4.97 0.02 1 398 . 97 TRP CA C 55.4 0.1 1 399 . 97 TRP N N 130.6 0.1 1 400 . 98 THR H H 8.89 0.02 1 401 . 98 THR HA H 4.86 0.02 1 402 . 98 THR CA C 57.9 0.1 1 403 . 98 THR N N 110.8 0.1 1 404 . 99 LYS H H 9.06 0.02 1 405 . 99 LYS HA H 4.47 0.02 1 406 . 99 LYS CA C 54.4 0.1 1 407 . 99 LYS CB C 31.1 0.1 1 408 . 99 LYS N N 119.4 0.1 1 409 . 100 ASP H H 7.50 0.02 1 410 . 100 ASP HA H 4.88 0.02 1 411 . 100 ASP CA C 50.3 0.1 1 412 . 100 ASP N N 120.6 0.1 1 413 . 101 THR CA C 59.6 0.1 1 414 . 101 THR CB C 65.5 0.1 1 415 . 102 THR H H 8.19 0.02 1 416 . 102 THR HA H 4.17 0.02 1 417 . 102 THR CA C 61.8 0.1 1 418 . 102 THR CB C 67.6 0.1 1 419 . 102 THR N N 114.6 0.1 1 420 . 103 GLY H H 7.34 0.02 1 421 . 103 GLY HA2 H 3.48 0.02 2 422 . 103 GLY CA C 42.8 0.1 1 423 . 103 GLY N N 111.7 0.1 1 424 . 104 THR H H 8.44 0.02 1 425 . 104 THR HA H 3.67 0.02 1 426 . 104 THR CA C 60.6 0.1 1 427 . 104 THR CB C 65.2 0.1 1 428 . 104 THR N N 122.3 0.1 1 429 . 105 ASN H H 8.31 0.02 1 430 . 105 ASN CA C 53.1 0.1 1 431 . 105 ASN N N 127.1 0.1 1 432 . 106 LEU H H 7.99 0.02 1 433 . 106 LEU HA H 4.07 0.02 1 434 . 106 LEU CA C 55.8 0.1 1 435 . 106 LEU CB C 39.1 0.1 1 436 . 106 LEU N N 127.9 0.1 1 437 . 107 PHE H H 8.30 0.02 1 438 . 107 PHE CA C 58.7 0.1 1 439 . 107 PHE N N 119.5 0.1 1 440 . 108 LEU H H 8.71 0.02 1 441 . 108 LEU CA C 55.7 0.1 1 442 . 108 LEU CB C 40.6 0.1 1 443 . 108 LEU N N 119.5 0.1 1 444 . 109 VAL H H 7.56 0.02 1 445 . 109 VAL HA H 3.63 0.02 1 446 . 109 VAL CA C 64.3 0.1 1 447 . 109 VAL N N 116.0 0.1 1 448 . 110 ALA H H 9.48 0.02 1 449 . 110 ALA HA H 3.98 0.02 1 450 . 110 ALA CA C 53.6 0.1 1 451 . 110 ALA CB C 14.2 0.1 1 452 . 110 ALA N N 122.1 0.1 1 453 . 111 ALA H H 8.74 0.02 1 454 . 111 ALA HA H 3.90 0.02 1 455 . 111 ALA CA C 54.6 0.1 1 456 . 111 ALA CB C 14.5 0.1 1 457 . 111 ALA N N 119.6 0.1 1 458 . 112 HIS H H 7.47 0.02 1 459 . 112 HIS HA H 4.27 0.02 1 460 . 112 HIS CA C 57.5 0.1 1 461 . 112 HIS CB C 25.6 0.1 1 462 . 112 HIS N N 117.5 0.1 1 463 . 113 GLU H H 8.87 0.02 1 464 . 113 GLU CA C 56.0 0.1 1 465 . 113 GLU N N 115.0 0.1 1 466 . 114 ILE H H 8.92 0.02 1 467 . 114 ILE CA C 59.4 0.1 1 468 . 114 ILE N N 117.3 0.1 1 469 . 115 GLY H H 7.38 0.02 1 470 . 115 GLY HA2 H 3.94 0.02 2 471 . 115 GLY CA C 46.1 0.1 1 472 . 115 GLY N N 107.7 0.1 1 473 . 116 HIS H H 7.01 0.02 1 474 . 116 HIS HA H 5.57 0.02 1 475 . 116 HIS CA C 55.0 0.1 1 476 . 116 HIS N N 118.6 0.1 1 477 . 117 SER CA C 60.8 0.1 1 478 . 118 LEU H H 7.63 0.02 1 479 . 118 LEU CA C 52.9 0.1 1 480 . 118 LEU N N 112.9 0.1 1 481 . 119 GLY CA C 42.7 0.1 1 482 . 120 LEU H H 8.86 0.02 1 483 . 120 LEU CA C 51.9 0.1 1 484 . 120 LEU CB C 40.1 0.1 1 485 . 120 LEU N N 119.9 0.1 1 486 . 121 PHE H H 8.90 0.02 1 487 . 121 PHE CA C 51.5 0.1 1 488 . 121 PHE N N 123.9 0.1 1 489 . 122 HIS H H 5.23 0.02 1 490 . 122 HIS N N 121.3 0.1 1 491 . 124 ALA H H 8.55 0.02 1 492 . 124 ALA HA H 4.58 0.02 1 493 . 124 ALA HB H 1.41 0.02 1 494 . 124 ALA CA C 49.8 0.1 1 495 . 124 ALA CB C 17.1 0.1 1 496 . 124 ALA N N 126.4 0.1 1 497 . 125 ASN H H 8.77 0.02 1 498 . 125 ASN CA C 51.3 0.1 1 499 . 125 ASN CB C 35.2 0.1 1 500 . 125 ASN N N 120.3 0.1 1 501 . 126 THR H H 8.05 0.02 1 502 . 126 THR HA H 2.33 0.02 1 503 . 126 THR CA C 61.6 0.1 1 504 . 126 THR CB C 66.0 0.1 1 505 . 126 THR N N 116.9 0.1 1 506 . 127 GLU H H 8.84 0.02 1 507 . 127 GLU HA H 4.22 0.02 1 508 . 127 GLU CA C 53.6 0.1 1 509 . 127 GLU CB C 26.7 0.1 1 510 . 127 GLU N N 119.1 0.1 1 511 . 128 ALA H H 7.77 0.02 1 512 . 128 ALA CA C 49.6 0.1 1 513 . 128 ALA CB C 17.1 0.1 1 514 . 128 ALA N N 123.7 0.1 1 515 . 129 LEU H H 11.66 0.02 1 516 . 129 LEU CA C 55.4 0.1 1 517 . 129 LEU N N 131.9 0.1 1 518 . 131 TYR H H 7.94 0.02 1 519 . 131 TYR CA C 55.6 0.1 1 520 . 131 TYR N N 128.0 0.1 1 521 . 132 PRO CA C 62.9 0.1 1 522 . 132 PRO CB C 28.2 0.1 1 523 . 133 LEU H H 6.48 0.02 1 524 . 133 LEU HA H 4.96 0.02 1 525 . 133 LEU HB2 H 1.61 0.02 2 526 . 133 LEU CA C 51.3 0.1 1 527 . 133 LEU CB C 41.2 0.1 1 528 . 133 LEU N N 119.1 0.1 1 529 . 134 TYR H H 8.55 0.02 1 530 . 134 TYR HA H 4.18 0.02 1 531 . 134 TYR CA C 55.8 0.1 1 532 . 134 TYR CB C 37.8 0.1 1 533 . 134 TYR N N 123.8 0.1 1 534 . 135 HIS H H 8.33 0.02 1 535 . 135 HIS CA C 51.9 0.1 1 536 . 135 HIS CB C 27.4 0.1 1 537 . 135 HIS N N 127.4 0.1 1 538 . 136 SER H H 8.10 0.02 1 539 . 136 SER CA C 55.8 0.1 1 540 . 136 SER CB C 61.1 0.1 1 541 . 136 SER N N 117.5 0.1 1 542 . 137 LEU H H 7.47 0.02 1 543 . 137 LEU CA C 51.9 0.1 1 544 . 137 LEU N N 122.6 0.1 1 545 . 138 THR HA H 4.27 0.02 1 546 . 138 THR CA C 61.6 0.1 1 547 . 138 THR CB C 67.0 0.1 1 548 . 139 ASP H H 7.72 0.02 1 549 . 139 ASP HA H 4.74 0.02 1 550 . 139 ASP CA C 50.5 0.1 1 551 . 139 ASP CB C 39.1 0.1 1 552 . 139 ASP N N 120.0 0.1 1 553 . 140 LEU H H 8.92 0.02 1 554 . 140 LEU HA H 4.07 0.02 1 555 . 140 LEU CA C 55.0 0.1 1 556 . 140 LEU CB C 39.6 0.1 1 557 . 140 LEU N N 125.4 0.1 1 558 . 141 THR H H 8.43 0.02 1 559 . 141 THR HA H 4.14 0.02 1 560 . 141 THR CA C 62.3 0.1 1 561 . 141 THR CB C 66.8 0.1 1 562 . 141 THR N N 111.3 0.1 1 563 . 142 ARG H H 7.44 0.02 1 564 . 142 ARG HA H 4.35 0.02 1 565 . 142 ARG CA C 52.5 0.1 1 566 . 142 ARG CB C 28.0 0.1 1 567 . 142 ARG N N 118.8 0.1 1 568 . 143 PHE H H 7.38 0.02 1 569 . 143 PHE HA H 4.08 0.02 1 570 . 143 PHE CA C 58.1 0.1 1 571 . 143 PHE CB C 37.0 0.1 1 572 . 143 PHE N N 120.6 0.1 1 573 . 144 ARG H H 7.01 0.02 1 574 . 144 ARG HA H 3.89 0.02 1 575 . 144 ARG HB2 H 1.40 0.02 2 576 . 144 ARG CA C 51.9 0.1 1 577 . 144 ARG CB C 30.8 0.1 1 578 . 144 ARG N N 126.2 0.1 1 579 . 145 LEU H H 8.43 0.02 1 580 . 145 LEU HA H 3.78 0.02 1 581 . 145 LEU CA C 52.9 0.1 1 582 . 145 LEU N N 122.3 0.1 1 583 . 146 SER H H 8.24 0.02 1 584 . 146 SER CA C 56.3 0.1 1 585 . 146 SER N N 117.8 0.1 1 586 . 147 GLN H H 9.02 0.02 1 587 . 147 GLN CA C 56.0 0.1 1 588 . 147 GLN N N 121.8 0.1 1 589 . 148 ASP H H 8.19 0.02 1 590 . 148 ASP CA C 56.5 0.1 1 591 . 148 ASP N N 117.6 0.1 1 592 . 149 ASP CA C 55.4 0.1 1 593 . 150 ILE H H 7.90 0.02 1 594 . 150 ILE HA H 3.52 0.02 1 595 . 150 ILE CA C 63.5 0.1 1 596 . 150 ILE N N 119.5 0.1 1 597 . 151 ASN H H 9.18 0.02 1 598 . 151 ASN HA H 4.23 0.02 1 599 . 151 ASN CA C 52.9 0.1 1 600 . 151 ASN CB C 34.9 0.1 1 601 . 151 ASN N N 118.3 0.1 1 602 . 152 GLY H H 8.09 0.02 1 603 . 152 GLY HA2 H 4.00 0.02 2 604 . 152 GLY CA C 43.8 0.1 1 605 . 152 GLY N N 108.8 0.1 1 606 . 153 ILE H H 8.72 0.02 1 607 . 153 ILE CA C 58.7 0.1 1 608 . 153 ILE N N 125.2 0.1 1 609 . 154 GLN H H 8.58 0.02 1 610 . 154 GLN CA C 56.0 0.1 1 611 . 154 GLN N N 121.8 0.1 1 612 . 155 SER H H 7.80 0.02 1 613 . 155 SER HA H 4.20 0.02 1 614 . 155 SER CA C 59.4 0.1 1 615 . 155 SER N N 119.1 0.1 1 616 . 156 LEU H H 6.68 0.02 1 617 . 156 LEU HA H 4.07 0.02 1 618 . 156 LEU HB2 H 1.71 0.02 2 619 . 156 LEU CA C 54.0 0.1 1 620 . 156 LEU N N 120.2 0.1 1 621 . 157 TYR H H 7.42 0.02 1 622 . 157 TYR CA C 56.7 0.1 1 623 . 157 TYR CB C 39.3 0.1 1 624 . 157 TYR N N 112.4 0.1 1 625 . 158 GLY H H 8.31 0.02 1 626 . 158 GLY CA C 42.0 0.1 1 627 . 158 GLY N N 108.7 0.1 1 628 . 161 PRO CA C 60.6 0.1 1 629 . 161 PRO CB C 29.5 0.1 1 630 . 162 ASP H H 8.31 0.02 1 631 . 162 ASP HA H 4.52 0.02 1 632 . 162 ASP CA C 51.9 0.1 1 633 . 162 ASP CB C 38.8 0.1 1 634 . 162 ASP N N 119.9 0.1 1 635 . 163 SER H H 8.13 0.02 1 636 . 163 SER CA C 54.0 0.1 1 637 . 163 SER N N 116.4 0.1 1 638 . 164 PRO CA C 61.0 0.1 1 639 . 164 PRO CB C 29.8 0.1 1 640 . 165 GLU H H 8.44 0.02 1 641 . 165 GLU HA H 4.26 0.02 1 642 . 165 GLU CA C 54.4 0.1 1 643 . 165 GLU CB C 28.0 0.1 1 644 . 165 GLU N N 121.1 0.1 1 645 . 166 THR H H 7.72 0.02 1 646 . 166 THR HA H 4.11 0.02 1 647 . 166 THR CA C 60.8 0.1 1 648 . 166 THR N N 119.9 0.1 1 stop_ save_ save_T1_relaxation_label _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample stop_ _Sample_conditions_label $conditions _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name stromelysin _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 LYS N 1.0616 0.0531 2 3 TRP N 0.9181 0.0427 3 5 LYS N 0.927 0.0463 4 6 THR N 0.8868 0.0443 5 7 HIS N 1.0426 0.0521 6 8 LEU N 0.9846 0.0569 7 9 THR N 0.9196 0.0551 8 10 TYR N 0.9886 0.0494 9 11 ARG N 1.1068 0.0651 10 12 ILE N 1.0231 0.0742 11 13 VAL N 0.8646 0.0375 12 14 ASN N 1.0416 0.0521 13 15 TYR N 0.9137 0.0457 14 18 ASP N 1.1082 0.0554 15 19 LEU N 1.115 0.0751 16 21 LYS N 1.1336 0.0306 17 22 ASP N 1.0266 0.0513 18 23 ALA N 1.0099 0.0505 19 24 VAL N 1.009 0.0504 20 25 ASP N 1.0277 0.0514 21 26 SER N 1.0156 0.0508 22 27 ALA N 1.0451 0.0523 23 28 VAL N 1.0569 0.0528 24 29 GLU N 1.0974 0.0549 25 30 LYS N 1.0528 0.0526 26 31 ALA N 1.0569 0.0528 27 32 LEU N 0.9519 0.0476 28 33 LYS N 1.0315 0.0516 29 34 VAL N 0.9713 0.0486 30 35 TRP N 1.0283 0.0514 31 36 GLU N 1.0086 0.0504 32 37 GLU N 1.0146 0.0507 33 38 VAL N 1.022 0.0511 34 39 THR N 1.0965 0.0548 35 41 LEU N 1.0107 0.0393 36 42 THR N 0.8758 0.0438 37 43 PHE N 0.9311 0.0466 38 44 SER N 1.0071 0.0479 39 45 ARG N 0.9481 0.0559 40 46 LEU N 0.8618 0.0776 41 47 TYR N 0.8466 0.0642 42 48 GLU N 0.9189 0.0459 43 49 GLY N 0.9978 0.0499 44 50 GLU N 0.992 0.0496 45 51 ALA N 0.8739 0.0539 46 52 ASP N 1.0807 0.0543 47 54 MET N 0.9697 0.063 48 55 ILE N 0.9172 0.063 49 56 SER N 1.04 0.0526 50 57 PHE N 0.9514 0.0711 51 58 ALA N 1.0323 0.0516 52 59 VAL N 1.0021 0.0501 53 60 ARG N 0.9056 0.225 54 61 GLU N 0.9698 0.0763 55 62 HIS N 0.7995 0.1053 56 63 GLY N 0.8602 0.1145 57 64 ASP N 0.9308 0.0465 58 66 TYR N 1.0107 0.0505 59 69 ASP N 0.8928 0.0628 60 70 GLY N 1.0857 0.0723 61 72 GLY N 0.8323 0.0667 62 73 ASN N 0.9425 0.0478 63 74 VAL N 0.9442 0.0522 64 75 LEU N 0.8655 0.0976 65 76 ALA N 0.9774 0.0534 66 77 HIS N 1.0681 0.0547 67 78 ALA N 1.0242 0.0815 68 79 TYR N 1.0283 0.0531 69 80 ALA N 1.0075 0.0572 70 82 GLY N 1.1583 0.0719 71 84 GLY N 0.9736 0.0547 72 85 ILE N 0.7915 0.1142 73 86 ASN N 1.0811 0.0574 74 87 GLY N 0.8584 0.0892 75 88 ASP N 1.0547 0.0578 76 89 ALA N 1.0635 0.0532 77 90 HIS N 1.0535 0.0704 78 91 PHE N 0.9936 0.058 79 92 ASP N 1.102 0.0596 80 93 ASP N 1.1159 0.0638 81 94 ASP N 1.0944 0.0567 82 95 GLU N 1.072 0.0558 83 96 GLN N 1.0422 0.0341 84 97 TRP N 0.9323 0.0356 85 98 THR N 1.0502 0.0525 86 99 LYS N 0.949 0.068 87 100 ASP N 1.1041 0.0559 88 102 THR N 1.1546 0.1252 89 103 GLY N 1.0817 0.0571 90 104 THR N 1.0534 0.0432 91 105 ASN N 1.0649 0.0788 92 106 LEU N 1.0588 0.0557 93 107 PHE N 1.0923 0.0546 94 108 LEU N 1.097 0.0549 95 109 VAL N 1.052 0.0422 96 110 ALA N 1.0552 0.0553 97 111 ALA N 1.0834 0.0542 98 112 HIS N 1.0614 0.0531 99 113 GLU N 1.1172 0.1436 100 114 ILE N 1.059 0.053 101 115 GLY N 1.0449 0.0538 102 116 HIS N 0.9681 0.0484 103 118 LEU N 0.9634 0.0599 104 120 LEU N 1.1078 0.0624 105 121 PHE N 0.9482 0.0546 106 124 ALA N 0.8172 0.0992 107 125 ASN N 1.0454 0.0569 108 126 THR N 1.082 0.0541 109 127 GLU N 1.0688 0.0534 110 128 ALA N 1.1018 0.0301 111 129 LEU N 1.0216 0.0503 112 131 TYR N 1.089 0.0568 113 133 LEU N 0.9269 0.0463 114 134 TYR N 1.1063 0.0575 115 135 HIS N 1.0377 0.0519 116 137 LEU N 0.9989 0.0499 117 140 LEU N 0.9004 0.1007 118 141 THR N 1.1107 0.0555 119 142 ARG N 1.1345 0.0567 120 143 PHE N 1.0495 0.0525 121 144 ARG N 1.0425 0.0372 122 145 LEU N 1.0644 0.0432 123 146 SER N 1.0213 0.0597 124 147 GLN N 1.0239 0.0766 125 148 ASP N 1.0074 0.0547 126 150 ILE N 1.0494 0.0721 127 151 ASN N 1.0719 0.0536 128 152 GLY N 1.0422 0.0572 129 153 ILE N 1.0994 0.0575 130 154 GLN N 1.1499 0.0575 131 155 SER N 1.0439 0.0522 132 156 LEU N 0.9564 0.0609 133 157 TYR N 0.8074 0.0615 134 158 GLY N 0.8671 0.0368 135 162 ASP N 1.0266 0.0513 136 163 SER N 1.052 0.0526 137 165 GLU N 1.1012 0.0551 138 166 THR N 0.8652 0.0433 stop_ save_ save_T2_relaxation_label _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample stop_ _Sample_conditions_label $conditions _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units s-1 _Mol_system_component_name stromelysin _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 LYS N 16.3 0.793 1.08 0.95 2 3 TRP N 19.4609 0.4828 6.51 0.88 3 5 LYS N 13.476 0.6738 . . 4 6 THR N 15.5289 0.8836 2.81 1.14 5 7 HIS N 15.0688 0.7534 . . 6 8 LEU N 14.3508 0.8687 . . 7 9 THR N 15.7419 0.9628 2.56 1.24 8 10 TYR N 18.839 1.2369 4.67 1.44 9 11 ARG N 17.6406 1.0146 1.77 1.13 10 12 ILE N 15.2226 1.3286 . . 11 13 VAL N 14.6811 0.483 2.54 0.72 12 14 ASN N 16.4712 0.8236 1.54 1.04 13 15 TYR N 12.738 0.9464 . . 14 18 ASP N 17.7664 0.8883 1.88 0.97 15 19 LEU N 16.1474 0.9552 . . 16 21 LYS N 15.36 0.5046 . . 17 22 ASP N 15.8114 0.7906 . . 18 23 ALA N 17.6142 0.8807 3.14 1.17 19 24 VAL N 16.1352 0.8068 1.67 1.04 20 25 ASP N 17.5473 0.8774 2.81 1.14 21 26 SER N 16.3062 0.8153 1.75 1.15 22 27 ALA N 17.2584 0.8629 2.27 1.1 23 28 VAL N 16.2291 0.8115 . . 24 29 GLU N 17.1287 0.8564 1.4 1.06 25 30 LYS N 17.8074 0.8904 2.71 1.19 26 31 ALA N 18.0625 0.9031 2.91 1.14 27 32 LEU N 17.2115 0.8606 3.56 1.1 28 33 LYS N 16.9985 0.8499 2.21 1.16 29 34 VAL N 17.172 0.8586 3.25 1.13 30 35 TRP N 15.9959 0.7998 . . 31 36 GLU N 17.9796 0.899 3.52 1.16 32 37 GLU N 16.2368 0.8118 1.69 1.08 33 38 VAL N 17.1764 0.8588 2.52 1.09 34 39 THR N 15.9302 0.7965 1.78 1 35 41 LEU N 16.3986 0.4743 2.3 0.8 36 42 THR N 14.3796 0.719 . . 37 43 PHE N 14.2042 0.7373 . . 38 44 SER N 15.4 0.77 . . 39 45 ARG N 13.7743 0.7468 . . 40 46 LEU N 15.4375 1.0252 3.08 1.54 41 47 TYR N 16.1874 1.1577 4.05 1.51 42 48 GLU N 16.0665 0.8033 2.89 1.09 43 49 GLY N 15.5148 0.7757 . . 44 50 GLU N 15.1748 0.7587 . . 45 51 ALA N 15.1006 0.8256 2.57 1.15 46 52 ASP N 18.0135 0.9417 2.52 1.16 47 54 MET N 16.7184 1.0905 2.82 1.33 48 55 ILE N 17.5148 1.1662 4.36 1.53 49 56 SER N 18.458 0.931 3.55 1.25 50 57 PHE N 14.3663 1.0086 . . 51 58 ALA N 15.3314 0.7666 . . 52 59 VAL N 14.8817 0.7441 . . 53 60 ARG N 7.7283 1.4365 . . 54 61 GLU N 16.601 0.8822 2.7 1.36 55 62 HIS N 15.513 1.7044 4.05 2.2 56 63 GLY N 10.1184 1.5117 . . 57 64 ASP N 19.0319 1.1783 5.69 1.29 58 66 TYR N 16.4177 0.8788 1.93 1.11 59 69 ASP N 14.581 0.8241 . . 60 70 GLY N 17.4061 0.8867 1.84 1.24 61 72 GLY N 19.1712 1.6064 7.24 1.88 62 73 ASN N 14.9681 0.7484 . . 63 74 VAL N 15.5797 0.8872 2.04 1.12 64 75 LEU N 13.2574 1.4161 . . 65 76 ALA N 16.054 0.7912 2.04 1.08 66 77 HIS N 16.684 0.8279 1.37 1.06 67 78 ALA N 15.8966 0.112 1.21 0.98 68 79 TYR N 16.5846 0.0937 1.84 0.77 69 80 ALA N 17.9065 1.0429 3.46 1.35 70 82 GLY N 14.7689 0.7866 . . 71 84 GLY N 13.7372 0.9789 . . 72 85 ILE N 17.7056 1.6957 3.7 2.33 73 86 ASN N 18.0965 0.8129 2.6 1.16 74 87 GLY N 15.916 0.9646 3.61 1.56 75 88 ASP N 17.3104 0.8655 2.19 1.23 76 89 ALA N 15.3467 0.7673 . . 77 90 HIS N 14.9974 0.8966 . . 78 91 PHE N 16.4696 0.8047 2.22 1.16 79 92 ASP N 14.0426 0.8682 . . 80 93 ASP N 14.6162 1.046 . . 81 94 ASP N 14.619 0.9375 . . 82 95 GLU N 17.2818 0.8641 1.91 1.2 83 96 GLN N 14.523 0.3325 . . 84 97 TRP N 15.3831 0.5154 2.27 0.73 85 98 THR N 15.463 0.7831 . . 86 99 LYS N 19.1228 1.1133 5.52 1.54 87 100 ASP N 15.302 0.7857 . . 88 102 THR N 15.2341 0.6832 . . 89 103 GLY N 13.292 1.0949 . . 90 104 THR N 14.0963 0.4024 . . 91 105 ASN N 14.8689 1.0925 . . 92 106 LEU N 14.7484 0.9298 . . 93 107 PHE N 14.4888 0.9627 . . 94 108 LEU N 18.1032 0.9052 2.38 1.19 95 109 VAL N 16.9283 0.0717 1.85 0.61 96 110 ALA N 15.954 0.7937 . . 97 111 ALA N 17.3491 0.8675 1.82 1.1 98 112 HIS N 17.8265 0.8913 2.61 1.16 99 113 GLU N 15.3889 0.8817 . . 100 114 ILE N 16.2507 0.8785 . . 101 115 GLY N 16.0624 0.8169 . . 102 116 HIS N 17.5726 0.8786 3.69 1.14 103 118 LEU N 14.7385 0.8589 . . 104 120 LEU N 16.2944 0.9996 0.86 0.41 105 121 PHE N 18.086 0.9286 4.49 1.28 106 124 ALA N 15.8098 1.9397 . . 107 125 ASN N 15.5086 0.9674 . . 108 126 THR N 15.9968 0.7998 0.82 0.48 109 127 GLU N 15.4269 0.7713 . . 110 128 ALA N 10.599 0.4012 . . 111 129 LEU N 16.889 1.4216 2.24 1.49 112 131 TYR N 15.131 0.7682 . . 113 133 LEU N 15.781 0.8374 3.02 1.11 114 134 TYR N 14.957 0.8171 . . 115 135 HIS N 16.3398 0.8807 . . 116 137 LEU N 11.5784 0.5638 . . 117 140 LEU N 13.4953 1.0967 . . 118 141 THR N 15.017 0.7509 . . 119 142 ARG N 14.461 0.7148 . . 120 143 PHE N 13.906 0.7334 . . 121 144 ARG N 16.1747 0.5042 1.73 0.75 122 145 LEU N 14.0473 0.4024 . . 123 146 SER N 16.3263 0.097 1.68 0.84 124 147 GLN N 17.4016 1.2957 2.72 1.63 125 148 ASP N 16.3162 0.8183 1.87 1.09 126 150 ILE N 15.6162 1.13 . . 127 151 ASN N 16.1085 0.8054 . . 128 152 GLY N 15.196 0.6172 . . 129 153 ILE N 15.4441 0.8952 . . 130 154 GLN N 14.1547 0.8836 . . 131 155 SER N 17.054 0.8527 2.09 1.11 132 156 LEU N 15.193 0.9714 . . 133 157 TYR N 18.933 0.8594 7.88 1.31 134 158 GLY N 15.3127 0.58 2.76 0.78 135 162 ASP N 9.6111 0.4806 . . 136 163 SER N 17.0026 0.8501 1.92 1.05 137 165 GLU N 2.7786 0.1389 . . 138 166 THR N 1.6672 0.2128 . . stop_ save_ save_heteronuclear_NOE _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample stop_ _Sample_conditions_label $conditions _Spectrometer_frequency_1H 600 _Mol_system_component_name ? _Atom_one_atom_name . _Atom_two_atom_name . _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value . _NOE_reference_description 'Simple relative intensities with and without NOE effect' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 LYS 0.8227 0.134 3 TRP 0.7512 0.0636 5 LYS 0.6295 0.0315 6 THR 0.7961 0.1066 7 HIS 0.838 0.0419 8 LEU 0.8364 0.0418 9 THR 0.8512 0.1387 10 TYR 0.89 0.0445 11 ARG 0.7697 0.1011 12 ILE 0.8162 0.0686 13 VAL 0.7315 0.0519 14 ASN 0.8219 0.0411 15 TYR 0.8536 0.0427 18 ASP 0.8662 0.0481 19 LEU 0.8631 0.0432 21 LYS 0.797 0.0737 22 ASP 0.8305 0.0632 23 ALA 0.8241 0.1236 24 VAL 0.7785 0.0389 25 ASP 0.7539 0.0989 26 SER 0.868 0.0566 27 ALA 0.8132 0.0828 28 VAL 0.8258 0.0413 29 GLU 0.7165 0.07 30 LYS 0.8027 0.1096 31 ALA 0.8418 0.0714 32 LEU 0.8098 0.0405 33 LYS 0.7881 0.0581 34 VAL 0.8382 0.0419 35 TRP 0.8717 0.0684 36 GLU 0.8221 0.0411 37 GLU 0.8416 0.0582 38 VAL 0.7969 0.0398 39 THR 0.8662 0.0672 41 LEU 0.7021 0.0351 42 THR 0.855 0.0428 43 PHE 0.8397 0.0647 44 SER 0.8376 0.0598 45 ARG 0.8158 0.0849 46 LEU 0.8333 0.0524 47 TYR 0.8094 0.0731 48 GLU 0.796 0.0505 49 GLY 0.8039 0.0738 50 GLU 0.828 0.0878 51 ALA 0.7992 0.0546 52 ASP 0.7503 0.0653 54 MET 0.7623 0.0437 55 ILE 0.7682 0.0557 56 SER 0.7734 0.0614 57 PHE 0.7709 0.0699 58 ALA 0.8413 0.0775 59 VAL 0.7988 0.0694 60 ARG 0.863 0.0918 61 GLU 0.8182 0.0409 62 HIS 0.8474 0.066 63 GLY 0.8231 0.0412 64 ASP 0.8852 0.0459 66 TYR 0.7816 0.0391 69 ASP 0.6822 0.0702 70 GLY 0.8197 0.0479 72 GLY 0.8538 0.0921 73 ASN 0.8522 0.1067 74 VAL 0.8315 0.1416 75 LEU 0.8816 0.1025 76 ALA 0.8412 0.0452 77 HIS 0.9026 0.0851 78 ALA 0.717 0.029 79 TYR 0.796 0.068 80 ALA 0.7975 0.0439 82 GLY 0.8456 0.0591 84 GLY 0.8197 0.1133 85 ILE 0.8037 0.0506 86 ASN 0.8053 0.0652 87 GLY 0.8177 0.1287 88 ASP 0.8652 0.1042 89 ALA 0.7687 0.0384 90 HIS 0.7334 0.0715 91 PHE 0.8184 0.1098 92 ASP 0.8192 0.0512 93 ASP 0.8213 0.0657 94 ASP 0.8502 0.0774 95 GLU 0.7915 0.0822 96 GLN 0.7309 0.0365 97 TRP 0.7375 0.0502 98 THR 0.8428 0.0773 99 LYS 0.7955 0.0721 100 ASP 0.74 0.0867 102 THR 0.7301 0.0777 103 GLY 0.7808 0.0594 104 THR 0.6364 0.0856 105 ASN 0.7658 0.0717 106 LEU 0.7736 0.0429 107 PHE 0.8246 0.0413 108 LEU 0.925 0.0863 109 VAL 0.902 0.071 110 ALA 0.7514 0.0616 111 ALA 0.8556 0.0598 112 HIS 0.7646 0.1612 113 GLU 0.7993 0.0828 114 ILE 0.8005 0.0573 115 GLY 0.8311 0.0798 116 HIS 0.8785 0.0727 118 LEU 0.891 0.0759 120 LEU 0.8687 0.0643 121 PHE 0.723 0.0609 124 ALA 0.8173 0.1576 125 ASN 0.7721 0.0555 126 THR 0.8185 0.0659 127 GLU 0.8366 0.0457 128 ALA 0.6997 0.0425 129 LEU 0.8179 0.0539 131 TYR 0.891 0.0745 133 LEU 0.6404 0.0335 134 TYR 0.8444 0.1175 135 HIS 0.7305 0.1102 137 LEU 0.4032 0.0474 140 LEU 0.7533 0.0542 141 THR 0.79 0.0395 142 ARG 0.5428 0.073 143 PHE 0.6103 0.0443 144 ARG 0.6718 0.0473 145 LEU 0.6525 0.0298 146 SER 0.833 0.049 147 GLN 0.7586 0.0652 148 ASP 0.7656 0.0451 150 ILE 0.8198 0.0753 151 ASN 0.8661 0.1043 152 GLY 0.7903 0.0474 153 ILE 0.8075 0.0607 154 GLN 0.842 0.0749 155 SER 0.7915 0.0568 156 LEU 0.7572 0.0846 157 TYR 0.6151 0.0532 158 GLY 0.7724 0.0386 162 ASP 0.4402 0.022 163 SER 0.853 0.1516 165 GLU -0.7563 -0.0504 166 THR -1.6927 -0.07 stop_ save_ save_S2_parameters_label _Saveframe_category S2_parameters _Details . loop_ _Sample_label $sample stop_ _Sample_conditions_label $conditions _Mol_system_component_name stromelysin _Tau_e_value_units ps _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 2 LYS N . 0.911 0.043 . . . . . . . . . . . . 3 TRP N . 0.774 0.044 12.5 13.7 . . . . . . . . . . 5 LYS N . 0.78 0.029 34.7 10.6 . . . . . . . . . . 6 THR N . 0.761 0.04 . . . . . . . . . . . . 7 HIS N . 0.898 0.032 . . . . . . . . . . . . 8 LEU N . 0.851 0.037 . . . . . . . . . . . . 9 THR N . 0.789 0.044 . . . . . . . . . . . . 10 TYR N . 0.848 0.043 . . . . . . . . . . . . 11 ARG N . 0.949 0.047 . . . . . . . . . . . . 12 ILE N . 0.89 0.048 . . . . . . . . . . . . 13 VAL N . 0.725 0.032 12.2 6.7 . . . . . . . . . . 14 ASN N . 0.893 0.043 . . . . . . . . . . . . 15 TYR N . 0.777 0.031 . . . . . . . . . . . . 18 ASP N . 0.95 0.033 . . . . . . . . . . . . 19 LEU N . 0.962 0.038 . . . . . . . . . . . . 21 LYS N . 0.949 0.019 . . . . . . . . . . . . 22 ASP N . 0.911 0.031 . . . . . . . . . . . . 23 ALA N . 0.866 0.044 . . . . . . . . . . . . 24 VAL N . 0.865 0.044 . . . . . . . . . . . . 25 ASP N . 0.881 0.045 . . . . . . . . . . . . 26 SER N . 0.871 0.045 . . . . . . . . . . . . 27 ALA N . 0.896 0.045 . . . . . . . . . . . . 28 VAL N . 0.936 0.032 . . . . . . . . . . . . 29 GLU N . 0.941 0.044 . . . . . . . . . . . . 30 LYS N . 0.903 0.044 . . . . . . . . . . . . 31 ALA N . 0.906 0.043 . . . . . . . . . . . . 32 LEU N . 0.816 0.039 . . . . . . . . . . . . 33 LYS N . 0.885 0.045 . . . . . . . . . . . . 34 VAL N . 0.833 0.043 . . . . . . . . . . . . 35 TRP N . 0.916 0.034 . . . . . . . . . . . . 36 GLU N . 0.865 0.043 . . . . . . . . . . . . 37 GLU N . 0.87 0.044 . . . . . . . . . . . . 38 VAL N . 0.877 0.042 . . . . . . . . . . . . 39 THR N . 0.94 0.044 . . . . . . . . . . . . 41 LEU N . 0.842 0.039 32.8 24 . . . . . . . . . . 42 THR N . 0.798 0.028 . . . . . . . . . . . . 43 PHE N . 0.822 0.029 . . . . . . . . . . . . 44 SER N . 0.889 0.029 . . . . . . . . . . . . 45 ARG N . 0.819 0.031 . . . . . . . . . . . . 46 LEU N . 0.739 0.066 . . . . . . . . . . . . 47 TYR N . 0.726 0.056 . . . . . . . . . . . . 48 GLU N . 0.788 0.04 . . . . . . . . . . . . 49 GLY N . 0.889 0.031 . . . . . . . . . . . . 50 GLU N . 0.877 0.032 . . . . . . . . . . . . 51 ALA N . 0.75 0.048 . . . . . . . . . . . . 52 ASP N . 0.927 0.043 . . . . . . . . . . . . 54 MET N . 0.832 0.052 . . . . . . . . . . . . 55 ILE N . 0.787 0.054 . . . . . . . . . . . . 56 SER N . 0.892 0.044 . . . . . . . . . . . . 57 PHE N . 0.838 0.043 . . . . . . . . . . . . 58 ALA N . 0.901 0.034 . . . . . . . . . . . . 59 VAL N . 0.874 0.031 . . . . . . . . . . . . 60 ARG N . 0.514 0.079 . . . . . . . . . . . . 61 GLU N . 0.832 0.065 . . . . . . . . . . . . 62 HIS N . 0.686 0.09 . . . . . . . . . . . . 63 GLY N . 0.666 0.065 . . . . . . . . . . . . 64 ASP N . 0.798 0.038 . . . . . . . . . . . . 66 TYR N . 0.867 0.043 . . . . . . . . . . . . 69 ASP N . 0.811 0.037 25.9 18.3 . . . . . . . . . . 70 GLY N . 0.931 0.055 . . . . . . . . . . . . 72 GLY N . 0.714 0.059 . . . . . . . . . . . . 73 ASN N . 0.848 0.031 . . . . . . . . . . . . 74 VAL N . 0.81 0.044 . . . . . . . . . . . . 75 LEU N . 0.767 0.061 . . . . . . . . . . . . 76 ALA N . 0.838 0.046 . . . . . . . . . . . . 77 HIS N . 0.916 0.047 . . . . . . . . . . . . 78 ALA N . 0.8784 0.0647 . . . . . . . . . . . . 79 TYR N . 0.8819 0.0459 . . . . . . . . . . . . 80 ALA N . 0.864 0.053 . . . . . . . . . . . . 82 GLY N . 0.924 0.037 . . . . . . . . . . . . 84 GLY N . 0.83 0.037 . . . . . . . . . . . . 85 ILE N . 0.838 0.092 . . . . . . . . . . . . 86 ASN N . 0.927 0.046 . . . . . . . . . . . . 87 GLY N . 0.736 0.076 . . . . . . . . . . . . 88 ASP N . 0.905 0.05 . . . . . . . . . . . . 89 ALA N . 0.915 0.032 . . . . . . . . . . . . 90 HIS N . 0.9 0.041 . . . . . . . . . . . . 91 PHE N . 0.852 0.05 . . . . . . . . . . . . 92 ASP N . 0.893 0.038 . . . . . . . . . . . . 93 ASP N . 0.921 0.042 . . . . . . . . . . . . 94 ASP N . 0.911 0.037 . . . . . . . . . . . . 95 GLU N . 0.919 0.049 . . . . . . . . . . . . 96 GLN N . 0.869 0.017 31.7 13.6 . . . . . . . . . . 97 TRP N . 0.783 0.033 15.6 10.7 . . . . . . . . . . 98 THR N . 0.912 0.033 . . . . . . . . . . . . 99 LYS N . 0.814 0.057 . . . . . . . . . . . . 100 ASP N . 0.931 0.032 . . . . . . . . . . . . 102 THR N . 0.921 0.039 . . . . . . . . . . . . 103 GLY N . 0.88 0.04 . . . . . . . . . . . . 104 THR N . 0.847 0.019 58.8 35.5 . . . . . . . . . . 105 ASN N . 0.901 0.046 . . . . . . . . . . . . 106 LEU N . 0.897 0.037 . . . . . . . . . . . . 107 PHE N . 0.909 0.036 . . . . . . . . . . . . 108 LEU N . 0.941 0.044 . . . . . . . . . . . . 109 VAL N . 0.9022 0.0365 . . . . . . . . . . . . 110 ALA N . 0.93 0.032 . . . . . . . . . . . . 111 ALA N . 0.929 0.044 . . . . . . . . . . . . 112 HIS N . 0.91 0.045 . . . . . . . . . . . . 113 GLU N . 0.926 0.045 . . . . . . . . . . . . 114 ILE N . 0.936 0.035 . . . . . . . . . . . . 115 GLY N . 0.927 0.032 . . . . . . . . . . . . 116 HIS N . 0.83 0.041 . . . . . . . . . . . . 118 LEU N . 0.854 0.035 . . . . . . . . . . . . 120 LEU N . 0.95 0.046 . . . . . . . . . . . . 121 PHE N . 0.813 0.048 . . . . . . . . . . . . 124 ALA N . 0.787 0.069 . . . . . . . . . . . . 125 ASN N . 0.91 0.037 . . . . . . . . . . . . 126 THR N . 0.928 0.043 . . . . . . . . . . . . 127 GLU N . 0.92 0.033 . . . . . . . . . . . . 128 ALA N . 0.6 0.025 1968 584.2 . . . . . . . . . . 129 LEU N . 0.876 0.043 . . . . . . . . . . . . 131 TYR N . 0.919 0.034 . . . . . . . . . . . . 133 LEU N . 0.761 0.042 29.6 12.5 . . . . . . . . . . 134 TYR N . 0.922 0.034 . . . . . . . . . . . . 135 HIS N . 0.926 0.033 . . . . . . . . . . . . 137 LEU N . 0.679 0.042 573.4 200.6 . . . . . . . . . . 140 LEU N . 0.795 0.053 . . . . . . . . . . . . 141 THR N . 0.924 0.034 . . . . . . . . . . . . 142 ARG N . 0.856 0.042 494.4 312.1 . . . . . . . . . . 143 PHE N . 0.842 0.033 60.6 58.2 . . . . . . . . . . 144 ARG N . 0.862 0.033 48.8 22.7 . . . . . . . . . . 145 LEU N . 0.85 0.02 51.1 32.8 . . . . . . . . . . 146 SER N . 0.8759 0.0515 . . . . . . . . . . . . 147 GLN N . 0.878 0.064 . . . . . . . . . . . . 148 ASP N . 0.864 0.047 . . . . . . . . . . . . 150 ILE N . 0.916 0.043 . . . . . . . . . . . . 151 ASN N . 0.94 0.031 . . . . . . . . . . . . 152 GLY N . 0.904 0.03 . . . . . . . . . . . . 153 ILE N . 0.934 0.035 . . . . . . . . . . . . 154 GLN N . 0.921 0.034 . . . . . . . . . . . . 155 SER N . 0.895 0.046 . . . . . . . . . . . . 156 LEU N . 0.86 0.039 . . . . . . . . . . . . 157 TYR N . 0.659 0.058 20.4 13.3 . . . . . . . . . . 158 GLY N . 0.734 0.03 7.2 4.9 . . . . . . . . . . 162 ASP N . 0.547 0.031 987.7 97.5 . . . . . . . . . . 163 SER N . 0.902 0.045 . . . . . . . . . . . . 165 GLU N . 0.1 0.012 651.1 20.4 . . . . . . . . . . 166 THR N . 0.044 0.015 424.7 19.1 . . . . . . . . . . stop_ _Tau_s_value_units . save_