data_5154 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone dynamics of free N-TIMP-1 in solution ; _BMRB_accession_number 5154 _BMRB_flat_file_name bmr5154.str _Entry_type original _Submission_date 2001-09-16 _Accession_date 2001-09-17 _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 Gao Guanghua . . 2 Semenchenko Valentyna . . 3 Arumugam Sengodagounder . . 4 'Van Doren' Steven R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "T1 relaxation values" 102 "T2 relaxation values" 102 "order parameters" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-02-01 original author 'original release' 2003-01-29 update author 'update of the S2 and rex values' stop_ loop_ _Related_BMRB_accession_number _Relationship 5153 ; N-terminal domain of Tissue Inhibitor of Metalloproteinases-1/MatrixMetalloProteinase-3(E202Q)(deltaC) complex ; stop_ _Original_release_date 2001-09-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Tissue Inhibitor of Metalloproteinases-1 undergoes Microsecond to Millisecond Motions at sites of Matrix Metalloproteinase-induced fit ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20384870 _PubMed_ID 10926526 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gao Guanghua . . 2 Semenchenko Valentyna . . 3 Arumugam Sengodagounder . . 4 'Van Doren' Steven R. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 301 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 537 _Page_last 552 _Year 2000 _Details . save_ ################################## # Molecular system description # ################################## save_system_N-TIMP-1 _Saveframe_category molecular_system _Mol_system_name 'N-terminal domain of Tissue Inhibitor of Metalloproteinases-1' _Abbreviation_common N-TIMP-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'N-TIMP-1, inhibitor' $N-TIMP-1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'N-TIMP-1 inhibits the enzymatic activity of matrix metalloproteinases-1,-2, &-3 with Ki values less than 2.0 nM' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_N-TIMP-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'N-terminal domain of Tissue Inhibitor of Metalloproteinases-1' _Abbreviation_common N-TIMP-1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 126 _Mol_residue_sequence ; CTCVPPHPQTAFCNSDLVIR AKFVGTPEVNQTTLYQRYEI KMTKMYKGFQALGDAADIRF VYTPAMESVCGYFHRSHNRS EEFLIAGKLQDGLLHITTCS FVAPWNSLSLAQRRGFTKTY TVGCEE ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 THR 3 CYS 4 VAL 5 PRO 6 PRO 7 HIS 8 PRO 9 GLN 10 THR 11 ALA 12 PHE 13 CYS 14 ASN 15 SER 16 ASP 17 LEU 18 VAL 19 ILE 20 ARG 21 ALA 22 LYS 23 PHE 24 VAL 25 GLY 26 THR 27 PRO 28 GLU 29 VAL 30 ASN 31 GLN 32 THR 33 THR 34 LEU 35 TYR 36 GLN 37 ARG 38 TYR 39 GLU 40 ILE 41 LYS 42 MET 43 THR 44 LYS 45 MET 46 TYR 47 LYS 48 GLY 49 PHE 50 GLN 51 ALA 52 LEU 53 GLY 54 ASP 55 ALA 56 ALA 57 ASP 58 ILE 59 ARG 60 PHE 61 VAL 62 TYR 63 THR 64 PRO 65 ALA 66 MET 67 GLU 68 SER 69 VAL 70 CYS 71 GLY 72 TYR 73 PHE 74 HIS 75 ARG 76 SER 77 HIS 78 ASN 79 ARG 80 SER 81 GLU 82 GLU 83 PHE 84 LEU 85 ILE 86 ALA 87 GLY 88 LYS 89 LEU 90 GLN 91 ASP 92 GLY 93 LEU 94 LEU 95 HIS 96 ILE 97 THR 98 THR 99 CYS 100 SER 101 PHE 102 VAL 103 ALA 104 PRO 105 TRP 106 ASN 107 SER 108 LEU 109 SER 110 LEU 111 ALA 112 GLN 113 ARG 114 ARG 115 GLY 116 PHE 117 THR 118 LYS 119 THR 120 TYR 121 THR 122 VAL 123 GLY 124 CYS 125 GLU 126 GLU stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 4327 'N-terminal inhibitory domain of human tissue inhibitor of metalloproteinases-1' 100.00 126 100.00 100.00 1.37e-70 BMRB 5099 'N-terminus of Tissue Inhibitor of Metalloproteinases-1/Matrix MetalloProteinases-3(catalytic domain) complex' 100.00 126 100.00 100.00 1.37e-70 BMRB 5153 'N-terminal domain of Tissue Inhibitor of Metalloproteinases-1' 100.00 126 100.00 100.00 1.37e-70 BMRB 5785 'N-terminal domain of Tissue Inhibitor of MatrixmetalloProteinases-1' 100.00 126 100.00 100.00 1.37e-70 PDB 1D2B 'The Mmp-Inhibitory, N-Terminal Domain Of Human Tissue Inhibitor Of Metalloproteinases-1 (N-Timp-1), Solution Nmr, 29 Structures' 100.00 126 100.00 100.00 1.37e-70 PDB 1OO9 'Orientation In Solution Of Mmp-3 Catalytic Domain And N- Timp-1 From Residual Dipolar Couplings' 100.00 126 100.00 100.00 1.37e-70 PDB 1UEA 'Mmp-3TIMP-1 Complex' 100.00 184 98.41 98.41 1.24e-68 PDB 2J0T 'Crystal Structure Of The Catalytic Domain Of Mmp-1 In Complex With The Inhibitory Domain Of Timp-1' 100.00 126 100.00 100.00 1.37e-70 DBJ BAA01913 'tissue inhibitor of metalloproteinases [Homo sapiens]' 85.71 166 99.07 99.07 1.92e-57 DBJ BAG34878 'unnamed protein product [Homo sapiens]' 100.00 207 100.00 100.00 1.71e-70 DBJ BAG52016 'unnamed protein product [Homo sapiens]' 100.00 207 100.00 100.00 2.09e-70 EMBL CAA26443 'unnamed protein product [Homo sapiens]' 100.00 207 100.00 100.00 2.04e-70 EMBL CAA26902 'unnamed protein product [Homo sapiens]' 100.00 207 100.00 100.00 1.71e-70 EMBL CAG28566 'TIMP1 [Homo sapiens]' 100.00 207 100.00 100.00 1.71e-70 EMBL CAG46779 'TIMP1 [Homo sapiens]' 100.00 207 100.00 100.00 1.71e-70 EMBL CAH90650 'hypothetical protein [Pongo abelii]' 100.00 207 100.00 100.00 1.71e-70 GenBank AAA52436 'prefibroblast collagenase inhibitor' 100.00 207 100.00 100.00 1.71e-70 GenBank AAA63234 'collagenase inhibitor [Homo sapiens]' 100.00 207 100.00 100.00 1.71e-70 GenBank AAA99943 'metalloprotease-1 tissue inhibitor' 100.00 207 100.00 100.00 2.03e-70 GenBank AAD14009 'metalloproteinase inhibitor [Homo sapiens]' 100.00 207 100.00 100.00 1.71e-70 GenBank AAH00866 'TIMP metallopeptidase inhibitor 1 [Homo sapiens]' 100.00 207 100.00 100.00 1.71e-70 PIR JC4303 'matrix metalloproteinase-1 tissue inhibitor - baboon' 100.00 207 100.00 100.00 2.03e-70 PRF 1107278A 'erythroid potentiating activity' 100.00 207 100.00 100.00 1.71e-70 PRF 1308125A 'metalloproteinase inhibitor' 100.00 207 100.00 100.00 1.71e-70 REF NP_001028111 'tissue inhibitor of matrix metalloproteinase-1 [Macaca mulatta]' 100.00 207 99.21 99.21 2.67e-69 REF NP_003245 'tissue inhibitor of metalloproteinase 1 precursor [Homo sapiens]' 100.00 207 100.00 100.00 1.71e-70 SWISS-PROT P01033 ; Metalloproteinase inhibitor 1 precursor (Tissue inhibitor of metalloproteinases) (TIMP-1) (Erythroid-potentiating activity) (EPA) (Fibroblast collagenase inhibitor) (Collagenase inhibitor) ; 100.00 207 100.00 100.00 1.71e-70 SWISS-PROT P49061 'Metalloproteinase inhibitor 1 precursor (TIMP-1)' 100.00 207 100.00 100.00 2.03e-70 SWISS-PROT Q5RC60 'Metalloproteinase inhibitor 1 precursor (TIMP-1)' 100.00 207 100.00 100.00 1.71e-70 SWISS-PROT Q95KL9 'Metalloproteinase inhibitor 1 precursor (TIMP-1)' 100.00 207 99.21 99.21 2.67e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $N-TIMP-1 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 $N-TIMP-1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N-TIMP-1 0.70 mM '[U-15N; U-2H]' 'sodium acetate' 20 mM [U-2H] NaCl 150 mM . NaN3 1 mM . H2O 93 % . D2O 7 % . stop_ save_ ############################ # Computer software used # ############################ save_Sybyl_TRIAD _Saveframe_category software _Name 'Sybyl TRIAD' _Version 6.3 _Details . save_ save_ModelFree _Saveframe_category software _Name ModelFree _Version 4.1 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_T1_relaxation_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T1 relaxation' _Sample_label . save_ save_15N_T2_relaxation_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T2 relaxation' _Sample_label . save_ save_heteronuclear_1H-15N_NOE_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'heteronuclear 1H-15N NOE' _Sample_label . save_ save_transverse_cross-relaxation_measurement_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'transverse cross-relaxation measurement' _Sample_label . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.05 n/a temperature 293 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 stop_ save_ save_T1_relaxation_label _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name 'N-TIMP-1, inhibitor' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 CYS N 0.48250 0.04539 2 7 HIS N 0.59740 0.03934 3 9 GLN N 0.55725 0.04369 4 10 THR N 0.51636 0.04492 5 11 ALA N 0.52391 0.03694 6 13 CYS N 0.54457 0.03852 7 14 ASN N 0.53013 0.04710 8 15 SER N 0.64528 0.05134 9 17 LEU N 0.58251 0.04397 10 18 VAL N 0.56863 0.04323 11 19 ILE N 0.52167 0.03118 12 20 ARG N 0.49810 0.04381 13 21 ALA N 0.52224 0.03621 14 23 PHE N 0.45856 0.05292 15 24 VAL N 0.56895 0.03182 16 25 GLY N 0.46600 0.02729 17 26 THR N 0.58585 0.04674 18 28 GLU N 0.61610 0.03253 19 29 VAL N 0.63391 0.05666 20 30 ASN N 0.54016 0.04674 21 31 GLN N 0.55713 0.05158 22 32 THR N 0.51730 0.05373 23 33 THR N 0.51602 0.04412 24 34 LEU N 0.51028 0.04231 25 35 TYR N 0.55928 0.05214 26 36 GLN N 0.61297 0.03313 27 38 TYR N 0.57720 0.04377 28 39 GLU N 0.61977 0.04663 29 41 LYS N 0.50854 0.04065 30 42 MET N 0.57077 0.03811 31 43 THR N 0.49761 0.04080 32 44 LYS N 0.56970 0.05150 33 45 MET N 0.58176 0.03208 34 46 TYR N 0.59087 0.02496 35 47 LYS N 0.63295 0.03813 36 48 GLY N 0.56689 0.04595 37 49 PHE N 0.53373 0.04067 38 50 GLN N 0.47888 0.04141 39 51 ALA N 0.57204 0.03282 40 52 LEU N 0.57438 0.02992 41 53 GLY N 0.47696 0.04938 42 55 ALA N 0.49297 0.04602 43 56 ALA N 0.57048 0.03179 44 57 ASP N 0.60045 0.03089 45 58 ILE N 0.61360 0.04363 46 59 ARG N 0.59640 0.03361 47 60 PHE N 0.59844 0.04315 48 61 VAL N 0.59438 0.03893 49 62 TYR N 0.55460 0.06225 50 63 THR N 0.61553 0.03675 51 65 ALA N 0.63463 0.06154 52 70 CYS N 0.59509 0.06101 53 71 GLY N 0.40444 0.06160 54 72 TYR N 0.57352 0.03914 55 73 PHE N 0.58768 0.03657 56 74 HIS N 0.54978 0.04053 57 75 ARG N 0.48574 0.06615 58 76 SER N 0.39368 0.07439 59 78 ASN N 0.47234 0.04801 60 79 ARG N 0.51305 0.04732 61 80 SER N 0.45562 0.04811 62 81 GLU N 0.51945 0.05089 63 82 GLU N 0.57448 0.04722 64 83 PHE N 0.53775 0.03215 65 84 LEU N 0.53746 0.03079 66 85 ILE N 0.57776 0.03705 67 86 ALA N 0.53867 0.06465 68 87 GLY N 0.61583 0.04008 69 89 LEU N 0.69151 0.0230 70 90 GLN N 0.58275 0.0280 71 91 ASP N 0.50650 0.0576 72 92 GLY N 0.61564 0.0203 73 93 LEU N 0.53013 0.0379 74 94 LEU N 0.52189 0.0359 75 95 HIS N 0.54318 0.0465 76 96 ILE N 0.57710 0.0690 77 97 THR N 0.52356 0.0530 78 98 THR N 0.45749 0.0428 79 99 CYS N 0.45065 0.0442 80 100 SER N 0.50284 0.0530 81 101 PHE N 0.59937 0.0264 82 102 VAL N 0.68259 0.0129 83 103 ALA N 0.59024 0.0350 84 105 TRP N 0.56724 0.0320 85 106 ASN N 0.54392 0.0451 86 107 SER N 0.46777 0.0572 87 108 LEU N 0.49302 0.0438 88 109 SER N 0.49855 0.0505 89 110 LEU N 0.46065 0.0504 90 112 GLN N 0.50173 0.0439 91 115 GLY N 0.47180 0.0484 92 116 PHE N 0.48130 0.0467 93 117 THR N 0.42997 0.0578 94 118 LYS N 0.47243 0.0490 95 119 THR N 0.46390 0.0530 96 120 TYR N 0.46858 0.0547 97 121 THR N 0.48016 0.0438 98 122 VAL N 0.52617 0.0399 99 123 GLY N 0.60503 0.0146 100 124 CYS N 0.58428 0.0394 101 125 GLU N 0.52441 0.0149 102 126 GLU N 0.77136 0.0279 stop_ save_ save_T2_relaxation_label _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 500 _T2_coherence_type Nx _T2_value_units s-1 _Mol_system_component_name 'N-TIMP-1, inhibitor' _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 3 CYS N 0.08055 0.0025 . . 2 7 HIS N 0.07187 0.0021 . . 3 9 GLN N 0.06466 0.0023 . . 4 10 THR N 0.06390 0.0021 . . 5 11 ALA N 0.06538 0.0026 . . 6 13 CYS N 0.06746 0.0027 . . 7 14 ASN N 0.06708 0.0027 . . 8 15 SER N 0.07357 0.0031 . . 9 17 LEU N 0.06311 0.0023 . . 10 18 VAL N 0.06842 0.0021 . . 11 19 ILE N 0.06948 0.0016 . . 12 20 ARG N 0.06477 0.0022 . . 13 21 ALA N 0.06867 0.0037 . . 14 23 PHE N 0.06727 0.0041 . . 15 24 VAL N 0.06882 0.0023 . . 16 25 GLY N 0.10053 0.0032 . . 17 26 THR N 0.08744 0.0036 . . 18 28 GLU N 0.07019 0.0015 . . 19 29 VAL N 0.06082 0.0021 3.4 1.0 20 30 ASN N 0.06547 0.0033 1.4 0.9 21 31 GLN N 0.06951 0.0036 1.4 0.9 22 32 THR N 0.06476 0.0026 2.0 1.0 23 33 THR N 0.06680 0.0025 2.0 1.1 24 34 LEU N 0.05442 0.0019 4.1 1.0 25 35 TYR N 0.06232 0.0024 2.3 0.9 26 36 GLN N 0.05766 0.0036 3.2 1.0 27 38 TYR N 0.06259 0.0028 1.9 1.0 28 39 GLU N 0.07235 0.0027 . . 29 41 LYS N 0.06918 0.0015 . . 30 42 MET N 0.07224 0.0032 . . 31 43 THR N 0.06646 0.0030 . . 32 44 LYS N 0.06634 0.0024 . . 33 45 MET N 0.07126 0.0028 . . 34 46 TYR N 0.06333 0.0024 . . 35 47 LYS N 0.06636 0.0014 . . 36 48 GLY N 0.06276 0.0023 . . 37 49 PHE N 0.07076 0.0027 . . 38 50 GLN N 0.07591 0.0028 . . 39 51 ALA N 0.08111 0.0032 . . 40 52 LEU N 0.08332 0.0026 . . 41 53 GLY N 0.10291 0.0032 . . 42 55 ALA N 0.13078 0.0050 . . 43 56 ALA N 0.15151 0.0058 . . 44 57 ASP N 0.12125 0.0043 . . 45 58 ILE N 0.11494 0.0034 . . 46 59 ARG N 0.07518 0.0032 . . 47 60 PHE N 0.06721 0.0024 . . 48 61 VAL N 0.06486 0.0021 . . 49 62 TYR N 0.06677 0.0030 . . 50 63 THR N 0.06429 0.0028 . . 51 65 ALA N 0.05768 0.0070 3.8 1.1 52 70 CYS N 0.05157 0.0030 6.2 1.2 53 71 GLY N 0.06153 0.0053 . . 54 72 TYR N 0.07037 0.0067 . . 55 73 PHE N 0.05115 0.0020 4.9 1.1 56 74 HIS N 0.05933 0.0021 2.6 1.0 57 75 ARG N 0.05328 0.0026 5.3 1.2 58 76 SER N 0.11752 0.0053 . . 59 78 ASN N 0.07459 0.0032 . . 60 79 ARG N 0.06895 0.0035 . . 61 80 SER N 0.07410 0.0040 . . 62 81 GLU N 0.06275 0.0023 . . 63 82 GLU N 0.06572 0.0029 . . 64 83 PHE N 0.06902 0.0030 . . 65 84 LEU N 0.06766 0.0034 . . 66 85 ILE N 0.06903 0.0034 . . 67 86 ALA N 0.06770 0.0028 . . 68 87 GLY N 0.07254 0.0026 . . 69 89 LEU N 0.07638 0.0034 . . 70 90 GLN N 0.07259 0.0037 . . 71 91 ASP N 0.06835 0.0030 . . 72 92 GLY N 0.07175 0.0029 . . 73 93 LEU N 0.06492 0.0034 . . 74 94 LEU N 0.06561 0.0037 . . 75 95 HIS N 0.06557 0.0032 . . 76 96 ILE N 0.05213 0.0048 5.0 1.2 77 97 THR N 0.05644 0.0030 3.4 1.1 78 98 THR N 0.06434 0.0050 . . 79 99 CYS N 0.05865 0.0024 0.7 1.0 80 100 SER N 0.05979 0.0019 0.7 0.9 81 101 PHE N 0.06777 0.0029 . . 82 102 VAL N 0.07589 0.0021 . . 83 103 ALA N 0.07294 0.0022 . . 84 105 TRP N 0.06325 0.0021 . . 85 106 ASN N 0.06413 0.0030 . . 86 107 SER N 0.06450 0.0025 . . 87 108 LEU N 0.06402 0.0023 . . 88 109 SER N 0.06412 0.0025 . . 89 110 LEU N 0.06717 0.0031 . . 90 112 GLN N 0.06391 0.0024 . . 91 115 GLY N 0.06465 0.0027 . . 92 116 PHE N 0.06565 0.0026 . . 93 117 THR N 0.06433 0.0029 . . 94 118 LYS N 0.06462 0.0028 . . 95 119 THR N 0.06228 0.0023 . . 96 120 TYR N 0.06134 0.0030 0.7 1.0 97 121 THR N 0.06487 0.0041 . . 98 122 VAL N 0.06561 0.0024 . . 99 123 GLY N 0.07432 0.0023 . . 100 124 CYS N 0.08668 0.0025 . . 101 125 GLU N 0.14615 0.0057 . . 102 126 GLU N 0.31847 0.0124 . . stop_ save_ save_heteronuclear_NOE _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'N-TIMP-1, inhibitor' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 CYS 0.556 0.024 7 HIS 0.667 0.024 9 GLN 0.773 0.024 10 THR 0.752 0.024 11 ALA 0.764 0.024 13 CYS 0.782 0.024 14 ASN 0.773 0.024 15 SER 0.644 0.024 17 LEU 0.793 0.024 18 VAL 0.778 0.024 19 ILE 0.797 0.024 20 ARG 0.78 0.024 21 ALA 0.778 0.024 23 PHE 0.731 0.024 24 VAL 0.726 0.024 25 GLY 0.646 0.024 26 THR 0.577 0.024 28 GLU 0.717 0.024 29 VAL 0.674 0.024 30 ASN 0.698 0.024 31 GLN 0.568 0.024 32 THR 0.653 0.024 33 THR 0.649 0.024 34 LEU 0.708 0.024 35 TYR 0.665 0.024 36 GLN 0.752 0.024 38 TYR 0.755 0.024 39 GLU 0.742 0.024 41 LYS 0.78 0.024 42 MET 0.738 0.024 43 THR 0.763 0.024 44 LYS 0.75 0.024 45 MET 0.71 0.024 46 TYR 0.779 0.024 47 LYS 0.765 0.024 48 GLY 0.791 0.024 49 PHE 0.662 0.024 50 GLN 0.599 0.024 51 ALA 0.578 0.024 52 LEU 0.507 0.024 53 GLY 0.492 0.024 55 ALA 0.363 0.024 56 ALA 0.216 0.024 57 ASP 0.35 0.024 58 ILE 0.376 0.024 59 ARG 0.699 0.024 60 PHE 0.731 0.024 61 VAL 0.8 0.024 62 TYR 0.771 0.024 63 THR 0.769 0.024 65 ALA 0.704 0.024 70 CYS 0.674 0.024 71 GLY 0.736 0.024 72 TYR 0.735 0.024 73 PHE 0.739 0.024 74 HIS 0.764 0.024 75 ARG 0.663 0.024 76 SER 0.264 0.024 78 ASN 0.562 0.024 79 ARG 0.673 0.024 80 SER 0.677 0.024 81 GLU 0.683 0.024 82 GLU 0.732 0.024 83 PHE 0.786 0.024 84 LEU 0.788 0.024 85 ILE 0.812 0.024 86 ALA 0.768 0.024 87 GLY 0.793 0.024 89 LEU 0.726 0.024 90 GLN 0.741 0.024 91 ASP 0.701 0.024 92 GLY 0.769 0.024 93 LEU 0.722 0.024 94 LEU 0.74 0.024 95 HIS 0.775 0.024 96 ILE 0.807 0.024 97 THR 0.839 0.024 98 THR 0.754 0.024 99 CYS 0.786 0.024 100 SER 0.785 0.024 101 PHE 0.809 0.024 102 VAL 0.764 0.024 103 ALA 0.783 0.024 105 TRP 0.786 0.024 106 ASN 0.776 0.024 107 SER 0.763 0.024 108 LEU 0.751 0.024 109 SER 0.744 0.024 110 LEU 0.751 0.024 112 GLN 0.763 0.024 115 GLY 0.701 0.024 116 PHE 0.712 0.024 117 THR 0.794 0.024 118 LYS 0.723 0.024 119 THR 0.707 0.024 120 TYR 0.753 0.024 121 THR 0.723 0.024 122 VAL 0.686 0.024 123 GLY 0.639 0.024 124 CYS 0.535 0.024 125 GLU 0.403 0.024 126 GLU -0.313 0.024 stop_ save_ save_S2_parameters_label _Saveframe_category S2_parameters _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Mol_system_component_name 'N-TIMP-1, inhibitor' _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 3 CYS N . 0.775 0.054 1623.2 414.7 . . . . . . . . . . 7 HIS N . 0.938 0.022 241.0 125.5 . . . . . . . . . . 9 GLN N . 0.985 0.019 . . . . . . . . . . . . 10 THR N . 0.983 0.024 . . . . . . . . . . . . 11 ALA N . 0.872 0.058 5935.6 3501.1 . . . . . . . . . . 13 CYS N . 0.985 0.021 . . . . . . . . . . . . 14 ASN N . 0.985 0.023 . . . . . . . . . . . . 15 SER N . 0.905 0.032 185.3 113.4 . . . . . . . . . . 17 LEU N . 0.984 0.023 . . . . . . . . . . . . 18 VAL N . 0.975 0.026 . . . . . . . . . . . . 19 ILE N . 0.921 0.040 3487.0 3329.0 . . . . . . . . . . 20 ARG N . 0.984 0.024 . . . . . . . . . . . . 21 ALA N . 0.899 0.054 4365.5 3429.6 . . . . . . . . . . 23 PHE N . 0.919 0.035 1621.0 1508.1 . . . . . . . . . . 24 VAL N . 0.916 0.036 2922.3 2731.2 . . . . . . . . . . 25 GLY N . 0.548 0.053 3460.0 975.7 . . . . . . . . . . 26 THR N . 0.750 0.045 1343.7 300.4 . . . . . . . . . . 28 GLU N . 0.941 0.028 136.4 114.0 . . . . . . . . . . 29 VAL N . 0.878 0.038 137.6 78.9 . . . . . . . . . . 30 ASN N . 0.941 0.033 193.4 142.8 . . . . . . . . . . 31 GLN N . 0.874 0.035 266.7 120.8 . . . . . . . . . . 32 THR N . 0.922 0.037 214.1 132.4 . . . . . . . . . . 33 THR N . 0.868 0.047 178.4 103.6 . . . . . . . . . . 34 LEU N . 0.933 0.035 212.2 139.6 . . . . . . . . . . 35 TYR N . 0.935 0.034 225.8 139.4 . . . . . . . . . . 36 GLN N . 0.953 0.023 246.9 144.5 . . . . . . . . . . 38 TYR N . 0.927 0.035 204.3 131.9 . . . . . . . . . . 39 GLU N . 0.930 0.030 81.4 87.2 . . . . . . . . . . 41 LYS N . 0.984 0.024 . . . . . . . . . . . . 42 MET N . 0.951 0.022 265.1 145.3 . . . . . . . . . . 43 THR N . 0.984 0.023 . . . . . . . . . . . . 44 LYS N . 0.983 0.026 20.5 57.6 . . . . . . . . . . 45 MET N . 0.943 0.023 227.9 130.1 . . . . . . . . . . 46 TYR N . 0.987 0.018 . . . . . . . . . . . . 47 LYS N . 0.963 0.029 . . . . . . . . . . . . 48 GLY N . 0.984 0.025 . . . . . . . . . . . . 49 PHE N . 0.886 0.034 1358.7 914.5 . . . . . . . . . . 50 GLN N . 0.812 0.041 1739.3 554.9 . . . . . . . . . . 51 ALA N . 0.822 0.029 1235.3 232.8 . . . . . . . . . . 52 LEU N . 0.813 0.028 979.3 175.8 . . . . . . . . . . 53 GLY N . 0.597 0.040 1708.3 211.0 . . . . . . . . . . 55 ALA N . 0.443 0.031 1531.2 124.7 . . . . . . . . . . 56 ALA N . 0.368 0.027 1365.9 84.1 . . . . . . . . . . 57 ASP N . 0.516 0.030 1261.5 105.0 . . . . . . . . . . 58 ILE N . 0.554 0.032 1174.2 118.5 . . . . . . . . . . 59 ARG N . 0.926 0.025 1297.4 1290.3 . . . . . . . . . . 60 PHE N . 0.985 0.022 . . . . . . . . . . . . 61 VAL N . 0.986 0.020 . . . . . . . . . . . . 62 TYR N . 0.956 0.029 1431.8 2328.0 . . . . . . . . . . 63 THR N . 0.986 0.019 . . . . . . . . . . . . 65 ALA N . 0.905 0.043 180.5 123.9 . . . . . . . . . . 70 CYS N . 0.868 0.050 168.8 105.0 . . . . . . . . . . 71 GLY N . 0.980 0.029 . . . . . . . . . . . . 72 TYR N . 0.898 0.047 2789.0 2471.1 . . . . . . . . . . 73 PHE N . 0.978 0.033 . . . . . . . . . . . . 74 HIS N . 0.976 0.034 . . . . . . . . . . . . 75 ARG N . 0.906 0.055 192.5 136.3 . . . . . . . . . . 76 SER N . 0.526 0.035 1108.8 137.6 . . . . . . . . . . 78 ASN N . 0.830 0.038 1352.5 352.4 . . . . . . . . . . 79 ARG N . 0.870 0.038 1495.1 553.1 . . . . . . . . . . 80 SER N . 0.816 0.060 3136.9 2104.5 . . . . . . . . . . 81 GLU N . 0.939 0.029 1221.0 1542.6 . . . . . . . . . . 82 GLU N . 0.984 0.023 . . . . . . . . . . . . 83 PHE N . 0.987 0.019 . . . . . . . . . . . . 84 LEU N . 0.923 0.043 4664.8 3712.7 . . . . . . . . . . 85 ILE N . 0.986 0.021 . . . . . . . . . . . . 86 ALA N . 0.892 0.056 2625.0 2275.8 . . . . . . . . . . 87 GLY N . 0.954 0.026 1419.3 2284.2 . . . . . . . . . . 89 LEU N . 0.818 0.047 2236.3 2415.6 . . . . . . . . . . 90 GLN N . 0.912 0.031 2127.4 1882.1 . . . . . . . . . . 91 ASP N . 0.933 0.025 244.1 126.2 . . . . . . . . . . 92 GLY N . 0.954 0.026 106.6 111.4 . . . . . . . . . . 93 LEU N . 0.900 0.040 2500.2 2199.2 . . . . . . . . . . 94 LEU N . 0.903 0.042 2692.3 2486.1 . . . . . . . . . . 95 HIS N . 0.929 0.049 4650.9 4072.5 . . . . . . . . . . 96 ILE N . 0.964 0.049 . . . . . . . . . . . . 97 THR N . 0.973 0.041 . . . . . . . . . . . . 98 THR N . 0.871 0.071 5180.9 3508.7 . . . . . . . . . . 99 CYS N . 0.959 0.055 . . . . . . . . . . . . 100 SER N . 0.968 0.048 . . . . . . . . . . . . 101 PHE N . 0.989 0.016 . . . . . . . . . . . . 102 VAL N . 0.867 0.012 . . . . . . . . . . . . 103 ALA N . 0.926 0.038 3172.4 3171.7 . . . . . . . . . . 105 TRP N . 0.987 0.019 . . . . . . . . . . . . 106 ASN N . 0.984 0.022 . . . . . . . . . . . . 107 SER N . 0.980 0.028 . . . . . . . . . . . . 108 LEU N . 0.898 0.056 4056.6 3333.5 . . . . . . . . . . 109 SER N . 0.911 0.040 2679.9 2541.7 . . . . . . . . . . 110 LEU N . 0.891 0.060 4195.8 3385.9 . . . . . . . . . . 112 GLN N . 0.904 0.059 5130.1 3773.9 . . . . . . . . . . 115 GLY N . 0.900 0.050 2998.3 2670.7 . . . . . . . . . . 116 PHE N . 0.864 0.065 3723.5 2818.0 . . . . . . . . . . 117 THR N . 0.981 0.027 . . . . . . . . . . . . 118 LYS N . 0.908 0.047 2570.6 2573.2 . . . . . . . . . . 119 THR N . 0.885 0.053 3037.4 2713.7 . . . . . . . . . . 120 TYR N . 0.962 0.051 . . . . . . . . . . . . 121 THR N . 0.898 0.047 2641.3 2391.5 . . . . . . . . . . 122 VAL N . 0.884 0.029 1930.9 1131.3 . . . . . . . . . . 123 GLY N . 0.889 0.023 1020.4 235.9 . . . . . . . . . . 124 CYS N . 0.755 0.041 1153.9 210.3 . . . . . . . . . . 125 GLU N . 0.356 0.027 1859.6 130.4 . . . . . . . . . . 126 GLU N . 0.125 0.013 1019.6 31.7 . . . . . . . . . . stop_ _Tau_s_value_units . save_