data_4366 ####################### # 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-S3 Subsites ; _BMRB_accession_number 4366 _BMRB_flat_file_name bmr4366.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 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "T1 relaxation values" 145 "T2 relaxation values" 145 "order parameters" 145 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-07-13 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4364 'complex with PNU-99533' 4365 'complex with PNU-107859' stop_ _Original_release_date 2007-07-13 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-142372 _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-142372 $PNU stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _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 4364 stromelysin 100.00 166 100.00 100.00 8.15e-118 BMRB 4365 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 (NON-POLYMER)" _Name_common 6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE _BMRB_code PNU _PDB_code PNU _Molecular_mass 306.771 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . 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 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample save_ save_15N_R1_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R1' _Sample_label $sample save_ save_15N_R2_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R2' _Sample_label $sample save_ save_15N-1H_NOE_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H NOE' _Sample_label $sample save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R1' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R2' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H NOE' _BMRB_pulse_sequence_accession_number . _Details . 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_ 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 1.089 0.054 2 3 TRP N 1.137 0.059 3 5 LYS N 1.032 0.052 4 6 THR N 1.083 0.054 5 7 HIS N 1.117 0.056 6 8 LEU N 1.095 0.055 7 9 THR N 1.104 0.055 8 10 TYR N 1.194 0.06 9 11 ARG N 1.159 0.058 10 12 ILE N 1.053 0.053 11 13 VAL N 1.169 0.058 12 14 ASN N 1.114 0.056 13 15 TYR N 1.026 0.051 14 18 ASP N 1.193 0.06 15 19 LEU N 1.157 0.058 16 21 LYS N 1.071 0.029 17 22 ASP N 1.153 0.058 18 23 ALA N 1.048 0.052 19 24 VAL N 1.148 0.057 20 25 ASP N 1.122 0.056 21 26 SER N 1.063 0.053 22 27 ALA N 1.124 0.01 23 28 VAL N 1.156 0.058 24 29 GLU N 1.107 0.055 25 30 LYS N 1.107 0.055 26 31 ALA N 1.155 0.058 27 32 LEU N 1.118 0.056 28 33 LYS N 1.085 0.054 29 34 VAL N 1.065 0.053 30 35 TRP N 1.086 0.054 31 36 GLU N 1.096 0.055 32 37 GLU N 1.111 0.056 33 38 VAL N 1.097 0.055 34 39 THR N 1.196 0.061 35 41 LEU N 1.17 0.059 36 42 THR N 1.127 0.056 37 43 PHE N 1.133 0.057 38 44 SER N 1.097 0.055 39 45 ARG N 1.082 0.054 40 46 LEU N 1.183 0.059 41 47 TYR N 1.14 0.028 42 48 GLU N 1.063 0.053 43 49 GLY N 1.013 0.051 44 50 GLU N 1.098 0.055 45 51 ALA N 1.017 0.051 46 53 ILE N 1.084 0.054 47 54 MET N 1.087 0.054 48 55 ILE N 1.133 0.057 49 56 SER N 1.152 0.06 50 57 PHE N 1.126 0.056 51 58 ALA N 1.078 0.054 52 59 VAL N 1.095 0.055 53 60 ARG N 1.125 0.056 54 61 GLU N 1.071 0.054 55 62 HIS N 1.126 0.056 56 63 GLY N 1.196 0.04 57 64 ASP N 1.086 0.054 58 65 PHE N 0.908 0.047 59 66 TYR N 1.091 0.055 60 69 ASP N 1.077 0.034 61 70 GLY N 1.209 0.06 62 72 GLY N 1.04 0.052 63 73 ASN N 1.171 0.059 64 74 VAL N 1.007 0.05 65 75 LEU N 1.138 0.057 66 76 ALA N 1.169 0.058 67 77 HIS N 1.175 0.059 68 78 ALA N 1.147 0.057 69 79 TYR N 1.134 0.057 70 80 ALA N 1.127 0.056 71 82 GLY N 1.152 0.058 72 84 GLY N 1.063 0.027 73 85 ILE N 1.144 0.061 74 86 ASN N 1.171 0.03 75 87 GLY N 1.082 0.05 76 88 ASP N 1.187 0.039 77 89 ALA N 1.101 0.055 78 90 HIS N 1.083 0.054 79 91 PHE N 1.117 0.056 80 92 ASP N 1.064 0.043 81 93 ASP N 1.21 0.061 82 94 ASP N 1.107 0.04 83 95 GLU N 1.131 0.03 84 96 GLN N 1.14 0.057 85 97 TRP N 1.104 0.055 86 98 THR N 1.147 0.057 87 99 LYS N 1.158 0.058 88 100 ASP N 1.161 0.028 89 102 THR N 1.145 0.057 90 103 GLY N 1.126 0.056 91 104 THR N 1.137 0.057 92 106 LEU N 1.115 0.03 93 107 PHE N 1.079 0.054 94 108 LEU N 1.177 0.06 95 109 VAL N 1.194 0.021 96 110 ALA N 1.24 0.063 97 111 ALA N 1.15 0.039 98 112 HIS N 1.144 0.057 99 113 GLU N 1.162 0.058 100 114 ILE N 1.135 0.059 101 115 GLY N 1.094 0.059 102 116 HIS N 1.184 0.031 103 117 SER N 1.158 0.058 104 118 LEU N 1.156 0.058 105 119 GLY N 1.143 0.057 106 120 LEU N 1.147 0.039 107 121 PHE N 1.025 0.051 108 122 HIS N 1.005 0.05 109 123 SER N 1.131 0.061 110 124 ALA N 1.075 0.054 111 125 ASN N 1.15 0.059 112 126 THR N 1.105 0.055 113 127 GLU N 1.116 0.039 114 128 ALA N 1.124 0.04 115 129 LEU N 1.096 0.055 116 130 MET N 1.009 0.05 117 131 TYR N 1.186 0.06 118 133 LEU N 1.054 0.053 119 136 SER N 1.127 0.056 120 137 LEU N 1.097 0.055 121 138 THR N 1.055 0.053 122 139 ASP N 1.069 0.053 123 140 LEU N 1.128 0.056 124 141 THR N 1.159 0.058 125 142 ARG N 1.167 0.038 126 143 PHE N 1.067 0.053 127 144 ARG N 1.056 0.053 128 145 LEU N 1.107 0.055 129 146 SER N 1.078 0.054 130 147 GLN N 1.053 0.032 131 148 ASP N 1.18 0.059 132 149 ASP N 1.159 0.058 133 150 ILE N 1.125 0.038 134 151 ASN N 1.179 0.059 135 152 GLY N 1.183 0.031 136 153 ILE N 1.216 0.064 137 154 GLN N 1.172 0.031 138 155 SER N 1.165 0.04 139 156 LEU N 1.168 0.058 140 157 TYR N 1.083 0.054 141 158 GLY N 1.077 0.054 142 162 ASP N 1.081 0.054 143 163 SER N 1.015 0.089 144 165 GLU N 1.126 0.056 145 166 THR N 0.871 0.044 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 13.68 0.68 . . 2 3 TRP N 16.79 0.75 2.775 1.04 3 5 LYS N 11.95 0.6 . . 4 6 THR N 12.37 0.62 . . 5 7 HIS N 13.54 0.68 . . 6 8 LEU N 13.02 0.65 . . 7 9 THR N 13.18 0.66 . . 8 10 TYR N 15.92 0.8 1.211 0.91 9 11 ARG N 15.68 0.78 1.393 0.99 10 12 ILE N 13.06 0.65 . . 11 13 VAL N 13.42 0.67 . . 12 14 ASN N 14.89 0.74 1.161 0.95 13 15 TYR N 13.39 0.67 . . 14 18 ASP N 15.75 0.75 1.041 0.92 15 19 LEU N 14.37 0.72 . . 16 21 LYS N 13.76 0.33 . . 17 22 ASP N 14.3 0.71 . . 18 23 ALA N 15.3 0.77 2.386 1.02 19 24 VAL N 15 0.75 . . 20 25 ASP N 15.38 0.77 1.548 0.97 21 26 SER N 13.97 0.7 . . 22 27 ALA N 15.78 0.28 1.931 0.33 23 28 VAL N 14.18 0.71 . . 24 29 GLU N 15.48 0.77 1.835 1.02 25 30 LYS N 15.7 0.79 2.063 1.01 26 31 ALA N 15.44 0.77 1.205 0.96 27 32 LEU N 14.63 0.73 . . 28 33 LYS N 15.79 0.79 2.413 0.98 29 34 VAL N 16.18 0.81 3.057 1.02 30 35 TRP N 15.2 0.76 1.809 0.98 31 36 GLU N 15.19 0.76 1.68 0.96 32 37 GLU N 15.36 0.77 1.668 1.04 33 38 VAL N 15.21 0.76 1.683 1.01 34 39 THR N 13.28 0.73 . . 35 41 LEU N 15.38 0.77 0.96 0.92 36 42 THR N 13.85 0.69 . . 37 43 PHE N 13.92 0.7 . . 38 44 SER N 14.45 0.72 . . 39 45 ARG N 13.65 0.68 . . 40 46 LEU N 13.69 0.68 . . 41 47 TYR N 14.46 0.35 . . 42 48 GLU N 14.6 0.73 1.498 0.89 43 49 GLY N 13.63 0.68 . . 44 50 GLU N 13.62 0.68 . . 45 51 ALA N 13.69 0.68 1.165 0.84 46 53 ILE N 12.84 0.64 . . 47 54 MET N 13.43 0.67 . . 48 55 ILE N 13.82 0.69 . . 49 56 SER N 16.48 0.78 2.288 1.08 50 57 PHE N 13.54 0.68 . . 51 58 ALA N 14.48 0.72 . . 52 59 VAL N 13.25 0.66 . . 53 60 ARG N 13.48 1.12 . . 54 61 GLU N 13.98 0.7 . . 55 62 HIS N 14.66 0.82 . . 56 63 GLY N 13.09 0.32 . . 57 64 ASP N 13.64 0.68 . . 58 65 PHE N 12.85 0.78 . . 59 66 TYR N 13.73 0.69 . . 60 69 ASP N 14.41 0.32 1.279 0.56 61 70 GLY N 14.01 0.7 . . 62 72 GLY N 14.17 0.71 1.359 0.86 63 73 ASN N 14.01 0.7 . . 64 74 VAL N 14.53 0.73 2.116 0.99 65 75 LEU N 14.62 0.73 . . 66 76 ALA N 14.33 0.72 . . 67 77 HIS N 14.06 0.7 . . 68 78 ALA N 14.7 0.73 . . 69 79 TYR N 13.97 0.7 . . 70 80 ALA N 15.22 0.76 1.325 0.96 71 82 GLY N 14.08 0.7 . . 72 84 GLY N 13.32 0.33 . . 73 85 ILE N 17.04 0.8 2.939 1.12 74 86 ASN N 17.62 0.67 3.18 0.78 75 87 GLY N 18.4 0.95 5.1 1.1 76 88 ASP N 7.16 0.23 . . 77 89 ALA N 14.63 0.73 1.062 0.86 78 90 HIS N 14.03 0.7 . . 79 91 PHE N 14.35 0.72 . . 80 92 ASP N 13.93 0.5 . . 81 93 ASP N 13.82 0.69 . . 82 94 ASP N 15.71 0.76 2.063 0.91 83 95 GLU N 15.63 0.77 1.691 0.85 84 96 GLN N 13.5 0.68 . . 85 97 TRP N 13.91 0.7 . . 86 98 THR N 12.09 0.6 . . 87 99 LYS N 15.82 0.79 1.54 1.05 88 100 ASP N 14.39 0.22 0.412 0.35 89 102 THR N 9.83 0.49 . . 90 103 GLY N 9.13 0.46 . . 91 104 THR N 13.32 0.67 . . 92 106 LEU N 16.71 1.03 2.963 1.1 93 107 PHE N 14.56 0.73 1.268 0.94 94 108 LEU N 16.26 0.66 1.754 0.93 95 109 VAL N 16.04 0.21 1.708 0.36 96 110 ALA N 13.91 0.78 0.811 0.85 97 111 ALA N 15.57 0.76 1.394 0.83 98 112 HIS N 15.41 0.77 1.309 0.94 99 113 GLU N 14.89 0.74 . . 100 114 ILE N 16.65 0.82 2.664 1.1 101 115 GLY N 15.66 0.76 2.173 0.92 102 116 HIS N 16.59 0.77 1.998 0.76 103 117 SER N 15 0.75 . . 104 118 LEU N 14.69 0.73 . . 105 119 GLY N 14.68 0.73 . . 106 120 LEU N 14.72 0.74 . . 107 121 PHE N 13.97 0.72 1.338 0.9 108 122 HIS N 13.9 0.69 1.508 0.89 109 123 SER N 14.14 0.7 . . 110 124 ALA N 15.37 1.13 2.533 1.27 111 125 ASN N 15.2 0.76 1.394 0.83 112 126 THR N 14.17 0.71 . . 113 127 GLU N 15.98 0.75 2.22 0.88 114 128 ALA N 15.78 0.76 1.931 0.86 115 129 LEU N 15.19 0.79 1.676 0.99 116 130 MET N 14.34 0.72 1.906 0.94 117 131 TYR N 17.39 0.76 2.779 1.01 118 133 LEU N 17.2 0.86 4.203 1.07 119 136 SER N 17.02 1.07 3.122 1.24 120 137 LEU N 14.89 0.74 1.375 0.93 121 138 THR N 12.78 0.64 . . 122 139 ASP N 12.54 0.63 . . 123 140 LEU N 14.11 0.71 . . 124 141 THR N 13 0.65 . . 125 142 ARG N 13.11 0.36 . . 126 143 PHE N 11.9 0.6 . . 127 144 ARG N 13.13 0.66 . . 128 145 LEU N 13.02 0.65 . . 129 146 SER N 15.75 0.79 2.471 1.02 130 147 GLN N 16.93 0.75 3.946 0.86 131 148 ASP N 14.53 0.73 . . 132 149 ASP N 14.84 0.74 . . 133 150 ILE N 14.6 0.95 . . 134 151 ASN N 14.99 0.75 . . 135 152 GLY N 14.67 0.87 . . 136 153 ILE N 13.65 0.78 . . 137 154 GLN N 17.37 0.89 2.928 1.04 138 155 SER N 16.09 0.76 1.726 0.9 139 156 LEU N 14.16 0.71 . . 140 157 TYR N 13.21 0.66 . . 141 158 GLY N 14.68 0.73 1.406 0.93 142 162 ASP N 8.66 0.43 . . 143 163 SER N 6.79 0.77 . . 144 165 GLU N 2.4 0.12 . . 145 166 THR N 1.65 0.09 . . 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 0.804 0.105 3 TRP 0.877 0.121 5 LYS 0.573 0.032 6 THR 0.64 0.032 7 HIS 0.803 0.043 8 LEU 0.814 0.041 9 THR 0.883 0.044 10 TYR 0.828 0.041 11 ARG 0.914 0.083 12 ILE 0.886 0.044 13 VAL 0.78 0.071 14 ASN 0.874 0.05 15 TYR 0.896 0.045 18 ASP 0.856 0.043 19 LEU 0.834 0.042 21 LYS 0.804 0.056 22 ASP 0.842 0.065 23 ALA 0.749 0.037 24 VAL 0.85 0.043 25 ASP 0.796 0.04 26 SER 0.853 0.043 27 ALA 0.814 0.041 28 VAL 0.771 0.039 29 GLU 0.922 0.066 30 LYS 0.89 0.071 31 ALA 0.877 0.044 32 LEU 0.867 0.05 33 LYS 0.87 0.044 34 VAL 0.824 0.05 35 TRP 0.773 0.039 36 GLU 0.833 0.042 37 GLU 0.772 0.039 38 VAL 0.793 0.04 39 THR 0.866 0.048 41 LEU 0.831 0.14 42 THR 0.814 0.047 43 PHE 0.857 0.043 44 SER 0.842 0.042 45 ARG 0.803 0.04 46 LEU 0.815 0.055 47 TYR 0.749 0.044 48 GLU 0.748 0.057 49 GLY 0.819 0.041 50 GLU 0.874 0.044 51 ALA 0.77 0.064 53 ILE 0.706 0.044 54 MET 0.807 0.138 55 ILE 0.869 0.044 56 SER 0.86 0.113 57 PHE 0.765 0.065 58 ALA 0.855 0.043 59 VAL 0.79 0.04 60 ARG 0.833 0.074 61 GLU 0.882 0.091 62 HIS 0.811 0.041 63 GLY 0.727 0.041 64 ASP 0.779 0.059 65 PHE 0.81 0.055 66 TYR 0.747 0.039 69 ASP 0.776 0.039 70 GLY 0.92 0.076 72 GLY 0.824 0.079 73 ASN 0.823 0.041 74 VAL 0.786 0.04 75 LEU 0.798 0.11 76 ALA 0.856 0.043 77 HIS 0.874 0.044 78 ALA 0.804 0.05 79 TYR 0.846 0.042 80 ALA 0.914 0.092 82 GLY 0.852 0.044 84 GLY 0.71 0.036 85 ILE 0.8 0.04 86 ASN 0.806 0.04 87 GLY 0.79 0.04 88 ASP 0.803 0.04 89 ALA 0.856 0.043 90 HIS 0.862 0.043 91 PHE 0.914 0.071 92 ASP 0.717 0.076 93 ASP 0.91 0.131 94 ASP 0.903 0.083 95 GLU 0.784 0.039 96 GLN 0.818 0.041 97 TRP 0.839 0.047 98 THR 0.866 0.066 99 LYS 0.755 0.097 100 ASP 0.717 0.036 102 THR 0.707 0.035 103 GLY 0.544 0.062 104 THR 0.823 0.041 106 LEU 0.783 0.039 107 PHE 0.781 0.039 108 LEU 0.904 0.075 109 VAL 0.706 0.035 110 ALA 0.847 0.042 111 ALA 0.83 0.042 112 HIS 0.885 0.044 113 GLU 0.865 0.043 114 ILE 0.831 0.042 115 GLY 0.776 0.043 116 HIS 0.841 0.05 117 SER 0.917 0.079 118 LEU 0.839 0.042 119 GLY 0.847 0.042 120 LEU 0.892 0.071 121 PHE 0.847 0.042 122 HIS 0.752 0.062 123 SER 0.75 0.04 124 ALA 0.679 0.054 125 ASN 0.83 0.042 126 THR 0.853 0.043 127 GLU 0.824 0.041 128 ALA 0.814 0.041 129 LEU 0.907 0.092 130 MET 0.876 0.044 131 TYR 0.908 0.075 133 LEU 0.887 0.079 136 SER 0.903 0.142 137 LEU 0.777 0.098 138 THR 0.696 0.035 139 ASP 0.713 0.036 140 LEU 0.741 0.068 141 THR 0.777 0.082 142 ARG 0.608 0.035 143 PHE 0.675 0.039 144 ARG 0.748 0.053 145 LEU 0.803 0.04 146 SER 0.854 0.046 147 GLN 0.897 0.075 148 ASP 0.862 0.043 149 ASP 0.788 0.039 150 ILE 0.728 0.102 151 ASN 0.831 0.042 152 GLY 0.72 0.036 153 ILE 0.864 0.057 154 GLN 0.8 0.078 155 SER 0.896 0.056 156 LEU 0.883 0.044 157 TYR 0.791 0.061 158 GLY 0.884 0.1 162 ASP 0.455 0.033 163 SER -1.176 0.125 165 GLU -0.844 -0.033 166 THR -1.634 -0.084 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 . 0.8752 0.031 . . . . . . . . . . . . 3 TRP N . 0.9049 0.046 . . . . . . . . . . . . 5 LYS N . 0.7708 0.026 47.2 10.4 . . . . . . . . . . 6 THR N . 0.81 0.032 43.4 14.9 . . . . . . . . . . 7 HIS N . 0.8817 0.032 . . . . . . . . . . . . 8 LEU N . 0.8558 0.032 . . . . . . . . . . . . 9 THR N . 0.8646 0.029 . . . . . . . . . . . . 10 TYR N . 0.9502 0.039 . . . . . . . . . . . . 11 ARG N . 0.9226 0.046 . . . . . . . . . . . . 12 ILE N . 0.841 0.03 . . . . . . . . . . . . 13 VAL N . 0.8965 0.033 . . . . . . . . . . . . 14 ASN N . 0.887 0.047 . . . . . . . . . . . . 15 TYR N . 0.8397 0.029 . . . . . . . . . . . . 18 ASP N . 0.9499 0.042 . . . . . . . . . . . . 19 LEU N . 0.9245 0.032 . . . . . . . . . . . . 21 LYS N . 0.8724 0.016 . . . . . . . . . . . . 22 ASP N . 0.921 0.032 . . . . . . . . . . . . 23 ALA N . 0.834 0.044 . . . . . . . . . . . . 24 VAL N . 0.94 0.032 . . . . . . . . . . . . 25 ASP N . 0.894 0.043 . . . . . . . . . . . . 26 SER N . 0.872 0.03 . . . . . . . . . . . . 27 ALA N . 0.895 0.009 . . . . . . . . . . . . 28 VAL N . 0.918 0.031 . . . . . . . . . . . . 29 GLU N . 0.881 0.044 . . . . . . . . . . . . 30 LYS N . 0.881 0.044 . . . . . . . . . . . . 31 ALA N . 0.92 0.044 . . . . . . . . . . . . 32 LEU N . 0.916 0.033 . . . . . . . . . . . . 33 LYS N . 0.864 0.042 . . . . . . . . . . . . 34 VAL N . 0.848 0.042 . . . . . . . . . . . . 35 TRP N . 0.865 0.041 . . . . . . . . . . . . 36 GLU N . 0.872 0.044 . . . . . . . . . . . . 37 GLU N . 0.8843 0.045 . . . . . . . . . . . . 38 VAL N . 0.8735 0.046 . . . . . . . . . . . . 39 THR N . 0.9031 0.033 . . . . . . . . . . . . 41 LEU N . 0.931 0.044 . . . . . . . . . . . . 42 THR N . 0.8959 0.031 . . . . . . . . . . . . 43 PHE N . 0.9005 0.03 . . . . . . . . . . . . 44 SER N . 0.9014 0.031 . . . . . . . . . . . . 45 ARG N . 0.8713 0.031 . . . . . . . . . . . . 46 LEU N . 0.911 0.034 . . . . . . . . . . . . 47 TYR N . 0.9128 0.016 33.7 34.5 . . . . . . . . . . 48 GLU N . 0.8463 0.041 . . . . . . . . . . . . 49 GLY N . 0.84 0.03 . . . . . . . . . . . . 50 GLU N . 0.8769 0.031 . . . . . . . . . . . . 51 ALA N . 0.8092 0.041 . . . . . . . . . . . . 53 ILE N . 0.833 0.034 32.1 18.1 . . . . . . . . . . 54 MET N . 0.8661 0.03 . . . . . . . . . . . . 55 ILE N . 0.8969 0.031 . . . . . . . . . . . . 56 SER N . 0.9168 0.044 . . . . . . . . . . . . 57 PHE N . 0.8852 0.031 . . . . . . . . . . . . 58 ALA N . 0.8935 0.032 . . . . . . . . . . . . 59 VAL N . 0.8637 0.031 . . . . . . . . . . . . 60 ARG N . 0.8889 0.038 . . . . . . . . . . . . 61 GLU N . 0.8764 0.031 . . . . . . . . . . . . 62 HIS N . 0.9176 0.034 . . . . . . . . . . . . 63 GLY N . 0.8694 0.019 41.9 16.7 . . . . . . . . . . 64 ASP N . 0.8726 0.031 . . . . . . . . . . . . 65 PHE N . 0.771 0.026 . . . . . . . . . . . . 66 TYR N . 0.8711 0.02 25.3 15.3 . . . . . . . . . . 69 ASP N . 0.8473 0.028 14.1 11.1 . . . . . . . . . . 70 GLY N . 0.9319 0.032 . . . . . . . . . . . . 72 GLY N . 0.8276 0.038 . . . . . . . . . . . . 73 ASN N . 0.9181 0.032 . . . . . . . . . . . . 74 VAL N . 0.8014 0.041 . . . . . . . . . . . . 75 LEU N . 0.9243 0.032 . . . . . . . . . . . . 76 ALA N . 0.9279 0.032 . . . . . . . . . . . . 77 HIS N . 0.9213 0.031 . . . . . . . . . . . . 78 ALA N . 0.9303 0.032 . . . . . . . . . . . . 79 TYR N . 0.9026 0.031 . . . . . . . . . . . . 80 ALA N . 0.8973 0.044 . . . . . . . . . . . . 82 GLY N . 0.9132 0.032 . . . . . . . . . . . . 84 GLY N . 0.8412 0.016 29.9 10.4 . . . . . . . . . . 85 ILE N . 0.9107 0.048 . . . . . . . . . . . . 86 ASN N . 0.9325 0.024 . . . . . . . . . . . . 87 GLY N . 0.861 0.045 . . . . . . . . . . . . 88 ASP N . 0.3475 0.095 5379.9 4289.9 . . . . . . . . . . 89 ALA N . 0.8763 0.042 . . . . . . . . . . . . 90 HIS N . 0.8829 0.03 . . . . . . . . . . . . 91 PHE N . 0.9071 0.033 . . . . . . . . . . . . 92 ASP N . 0.867 0.026 25.5 23.3 . . . . . . . . . . 93 ASP N . 0.9253 0.033 . . . . . . . . . . . . 94 ASP N . 0.8815 0.033 . . . . . . . . . . . . 95 GLU N . 0.9003 0.024 . . . . . . . . . . . . 96 GLN N . 0.8892 0.032 . . . . . . . . . . . . 97 TRP N . 0.8886 0.033 . . . . . . . . . . . . 98 THR N . 0.8367 0.031 . . . . . . . . . . . . 99 LYS N . 0.9221 0.045 . . . . . . . . . . . . 100 ASP N . 0.9007 0.021 53.3 22.9 . . . . . . . . . . 102 THR N . 0.5989 0.037 2005.7 741.3 . . . . . . . . . . 103 GLY N . 0.5554 0.036 1236 229.7 . . . . . . . . . . 104 THR N . 0.8814 0.031 . . . . . . . . . . . . 106 LEU N . 0.8877 0.024 . . . . . . . . . . . . 107 PHE N . 0.8588 0.046 . . . . . . . . . . . . 108 LEU N . 0.9372 0.046 . . . . . . . . . . . . 109 VAL N . 0.9237 0.018 81.2 40.7 . . . . . . . . . . 110 ALA N . 0.9875 0.033 . . . . . . . . . . . . 111 ALA N . 0.9156 0.032 . . . . . . . . . . . . 112 HIS N . 0.9111 0.045 . . . . . . . . . . . . 113 GLU N . 0.9425 0.032 . . . . . . . . . . . . 114 ILE N . 0.9033 0.047 . . . . . . . . . . . . 115 GLY N . 0.8711 0.03 . . . . . . . . . . . . 116 HIS N . 0.9427 0.024 . . . . . . . . . . . . 117 SER N . 0.9443 0.032 . . . . . . . . . . . . 118 LEU N . 0.934 0.032 . . . . . . . . . . . . 119 GLY N . 0.9281 0.033 . . . . . . . . . . . . 120 LEU N . 0.9244 0.027 . . . . . . . . . . . . 121 PHE N . 0.8157 0.042 . . . . . . . . . . . . 122 HIS N . 0.8002 0.04 . . . . . . . . . . . . 123 SER N . 0.897 0.034 34 19 . . . . . . . . . . 124 ALA N . 0.8265 0.048 37.4 27.9 . . . . . . . . . . 125 ASN N . 0.9156 0.032 . . . . . . . . . . . . 126 THR N . 0.897 0.031 . . . . . . . . . . . . 127 GLU N . 0.8887 0.033 . . . . . . . . . . . . 128 ALA N . 0.8946 0.03 . . . . . . . . . . . . 129 LEU N . 0.8728 0.043 . . . . . . . . . . . . 130 MET N . 0.8032 0.038 . . . . . . . . . . . . 131 TYR N . 0.9438 0.041 . . . . . . . . . . . . 133 LEU N . 0.8393 0.042 . . . . . . . . . . . . 136 SER N . 0.8975 0.044 . . . . . . . . . . . . 137 LEU N . 0.8732 0.044 . . . . . . . . . . . . 138 THR N . 0.8198 0.018 31 9.8 . . . . . . . . . . 139 ASP N . 0.818 0.03 27.1 14.3 . . . . . . . . . . 140 LEU N . 0.9043 0.03 . . . . . . . . . . . . 141 THR N . 0.8771 0.032 . . . . . . . . . . . . 142 ARG N . 0.8572 0.018 77.5 50.9 . . . . . . . . . . 143 PHE N . 0.7911 0.032 31.3 13 . . . . . . . . . . 144 ARG N . 0.8445 0.029 . . . . . . . . . . . . 145 LEU N . 0.8602 0.031 . . . . . . . . . . . . 146 SER N . 0.8578 0.044 . . . . . . . . . . . . 147 GLN N . 0.8382 0.027 . . . . . . . . . . . . 148 ASP N . 0.9391 0.034 . . . . . . . . . . . . 149 ASP N . 0.94 0.034 . . . . . . . . . . . . 150 ILE N . 0.8923 0.033 30.8 46.1 . . . . . . . . . . 151 ASN N . 0.953 0.031 . . . . . . . . . . . . 152 GLY N . 0.9228 0.023 68.5 81.4 . . . . . . . . . . 153 ILE N . 0.9244 0.036 . . . . . . . . . . . . 154 GLN N . 0.9329 0.024 . . . . . . . . . . . . 155 SER N . 0.9275 0.032 . . . . . . . . . . . . 156 LEU N . 0.922 0.033 . . . . . . . . . . . . 157 TYR N . 0.8574 0.031 . . . . . . . . . . . . 158 GLY N . 0.8576 0.042 . . . . . . . . . . . . 162 ASP N . 0.527 0.032 1041.7 116.7 . . . . . . . . . . 163 SER N . 0.3972 0.03 191.8 52.5 . . . . . . . . . . 165 GLU N . 0.0814 0.011 633.5 13.2 . . . . . . . . . . 166 THR N . 0.0509 0.009 433.8 20.9 . . . . . . . . . . stop_ _Tau_s_value_units . save_