data_18230 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure and dynamics of human S100A1 protein modified at cysteine 85 with homocysteine disulfide bond formation in calcium saturated form. ; _BMRB_accession_number 18230 _BMRB_flat_file_name bmr18230.str _Entry_type original _Submission_date 2012-01-31 _Accession_date 2012-01-31 _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 Nowakowski Michal E. . 2 Jaremko Lukasz . . 3 Jaremko Mariusz . . 4 Zdanowski Konrad . . 5 Ejchart Andrzej . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 3 T1_relaxation 3 T2_relaxation 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 517 "13C chemical shifts" 349 "15N chemical shifts" 95 "T1 relaxation values" 240 "T2 relaxation values" 240 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-26 update BMRB 'update entry citation' 2013-02-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16360 'NMR parameters of the same protein without modification and in apo form' 18231 'S100A1 Ca2+' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Impact of calcium binding and thionylation of S100A1 protein on its nuclear magnetic resonance-derived structure and backbone dynamics.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23351007 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nowakowski Micha . . 2 Ruszczyska-Bartnik Katarzyna . . 3 Budziska Monika . . 4 Jaremko Lukasz . . 5 Jaremko Mariusz . . 6 Zdanowski Konrad . . 7 Bierzyski Andrzej . . 8 Ejchart Andrzej . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 52 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1149 _Page_last 1159 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'S100A1 dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1_1 $S100A1_monomer_1 entity_1_2 $S100A1_monomer_1 entity_2_1 $entity_CA entity_2_2 $entity_CA entity_2_3 $entity_CA entity_2_4 $entity_CA entity_3_1 $entity_HCS entity_3_2 $entity_HCS stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'S100A1 homodimer in calcium saturated state. Cys 85 in both monomers is modified by disulfide bond formation with homocysteine' save_ ######################## # Monomeric polymers # ######################## save_S100A1_monomer_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100A1_monomer_1 _Molecular_mass 10414.62 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; GSELETAMETLINVFHAHSG KEGDKYKLSKKELKELLQTE LSGFLDAQKDVDAVDKVMKE LDENGDGEVDFQEYVVLVAA LTVACNNFFWENS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLU 4 LEU 5 GLU 6 THR 7 ALA 8 MET 9 GLU 10 THR 11 LEU 12 ILE 13 ASN 14 VAL 15 PHE 16 HIS 17 ALA 18 HIS 19 SER 20 GLY 21 LYS 22 GLU 23 GLY 24 ASP 25 LYS 26 TYR 27 LYS 28 LEU 29 SER 30 LYS 31 LYS 32 GLU 33 LEU 34 LYS 35 GLU 36 LEU 37 LEU 38 GLN 39 THR 40 GLU 41 LEU 42 SER 43 GLY 44 PHE 45 LEU 46 ASP 47 ALA 48 GLN 49 LYS 50 ASP 51 VAL 52 ASP 53 ALA 54 VAL 55 ASP 56 LYS 57 VAL 58 MET 59 LYS 60 GLU 61 LEU 62 ASP 63 GLU 64 ASN 65 GLY 66 ASP 67 GLY 68 GLU 69 VAL 70 ASP 71 PHE 72 GLN 73 GLU 74 TYR 75 VAL 76 VAL 77 LEU 78 VAL 79 ALA 80 ALA 81 LEU 82 THR 83 VAL 84 ALA 85 CYS 86 ASN 87 ASN 88 PHE 89 PHE 90 TRP 91 GLU 92 ASN 93 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 16360 S100A1(aa)_monomer 100.00 94 100.00 100.00 1.17e-58 BMRB 17857 S100A1E32Q_calcium_binding_protein 100.00 93 98.92 100.00 2.77e-58 BMRB 18087 S100A1C85M 100.00 93 98.92 98.92 2.70e-57 BMRB 18088 "S100A1 with post-translational S-nitrosylation, strand 1" 100.00 93 98.92 98.92 3.91e-57 BMRB 18089 "S100A1 without Post-translational S-nitrosylation, stand 1" 100.00 93 100.00 100.00 1.36e-58 BMRB 18101 S100A1 100.00 94 100.00 100.00 1.17e-58 BMRB 18231 S100A1_Ca2+ 100.00 93 100.00 100.00 1.36e-58 BMRB 18545 S100A1C85M 100.00 93 98.92 98.92 2.70e-57 PDB 2JPT "Structural Changes Induced In Apo-s100a1 Protein By The Disulphide Formation Between Its Cys85 Residue And B- Mercaptoethanol" 100.00 93 97.85 98.92 2.64e-57 PDB 2L0P "Solution Structure Of Human Apo-S100a1 Protein By Nmr Spectroscopy" 100.00 94 100.00 100.00 1.17e-58 PDB 2LHL "Chemical Shift Assignments And Solution Structure Of Human Apo-S100a1 E32q Mutant" 100.00 93 98.92 100.00 2.77e-58 PDB 2LLS "Solution Structure Of Human Apo-S100a1 C85m" 100.00 93 98.92 98.92 2.70e-57 PDB 2LLT "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" 100.00 93 98.92 98.92 3.91e-57 PDB 2LLU "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" 100.00 93 100.00 100.00 1.36e-58 PDB 2LP2 "Solution Structure And Dynamics Of Human S100a1 Protein Modified At Cysteine 85 With Homocysteine Disulfide Bond Formation In C" 100.00 93 100.00 100.00 1.36e-58 PDB 2LP3 "Solution Structure Of S100a1 Ca2+" 100.00 93 100.00 100.00 1.36e-58 PDB 2LUX "Calcium Saturated Form Of Human C85m S100a1 Mutant" 100.00 93 98.92 98.92 2.70e-57 PDB 2M3W "Protein Structure Determination From A Set Of 4d Noesy" 100.00 93 98.92 100.00 2.77e-58 DBJ BAE90380 "unnamed protein product [Macaca fascicularis]" 100.00 94 100.00 100.00 1.17e-58 DBJ BAG35086 "unnamed protein product [Homo sapiens]" 100.00 94 100.00 100.00 1.17e-58 DBJ BAG70130 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.17e-58 DBJ BAG70260 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.17e-58 EMBL CAA41107 "S100 alpha protein [Homo sapiens]" 100.00 94 100.00 100.00 1.17e-58 EMBL CAH90674 "hypothetical protein [Pongo abelii]" 100.00 94 100.00 100.00 1.17e-58 GB AAH14392 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.17e-58 GB AAI41992 "S100A1 protein [Bos taurus]" 100.00 94 98.92 98.92 4.65e-58 GB AAI48020 "S100A1 protein [Bos taurus]" 100.00 94 98.92 98.92 4.65e-58 GB AAP35584 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.17e-58 GB AAP36328 "Homo sapiens S100 calcium binding protein A1 [synthetic construct]" 100.00 95 100.00 100.00 1.19e-58 PRF 2003367A "S-100 protein:SUBUNIT=alpha" 100.00 94 100.00 100.00 1.17e-58 REF NP_001092512 "protein S100-A1 [Bos taurus]" 100.00 94 98.92 98.92 4.65e-58 REF NP_001127319 "protein S100-A1 [Pongo abelii]" 100.00 94 100.00 100.00 1.17e-58 REF NP_001270255 "uncharacterized protein LOC101926181 [Macaca fascicularis]" 100.00 94 100.00 100.00 1.17e-58 REF NP_006262 "protein S100-A1 [Homo sapiens]" 100.00 94 100.00 100.00 1.17e-58 REF XP_001111015 "PREDICTED: protein S100-A1 isoform 1 [Macaca mulatta]" 100.00 94 100.00 100.00 1.17e-58 SP P02639 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 98.92 98.92 4.65e-58 SP P23297 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 100.00 100.00 1.17e-58 SP Q5RC36 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 100.00 100.00 1.17e-58 TPG DAA31796 "TPA: S100 calcium binding protein A1 [Bos taurus]" 100.00 94 98.92 98.92 4.65e-58 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_HCS _Saveframe_category ligand _Mol_type "non-polymer (L-PEPTIDE LINKING)" _Name_common '2-AMINO-4-MERCAPTO-BUTYRIC ACID' _BMRB_code HCS _PDB_code HCS _Molecular_mass 135.185 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? SD SD S . 0 . ? C C C . 0 . ? OXT OXT O . 0 . ? O O O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HCA HCA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD HD H . 0 . ? HXT HXT 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 SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HCA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG SD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING SD HD ? ? SING C OXT ? ? DOUB C O ? ? SING OXT HXT ? ? 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 $S100A1_monomer_1 Human 9606 Eukaryota Metazoa . . $entity_CA . . . . . . $entity_HCS . . . . . . 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 $S100A1_monomer_1 'recombinant technology' . . . . pET30a+ $entity_CA 'obtained from a vendor' . . . . . $entity_HCS 'obtained from a vendor' . . . . . 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 $S100A1_monomer_1 1 mM '[U-98% 13C; U-98% 15N]' $entity_CA 10 mM 'natural abundance' TRIS-d11 50 mM 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100A1_monomer_1 1 mM '[U-98% 15N]' $entity_CA 10 mM 'natural abundance' TRIS-d11 50 mM 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100A1_monomer_1 1 mM '[U-98% 13C; U-98% 15N]' $entity_CA 10 mM 'natural abundance' TRIS-d11 50 mM 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 400 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_NH2_only_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC NH2 only' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(T1)_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (T1)' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_(T1)_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (T1)' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_(T1)_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (T1)' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_(T2)_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (T2)' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_(T2)_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (T2)' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_(T2)_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (T2)' _Sample_label $sample_2 save_ save_2D_15N-{1H}_NOE_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-{1H} NOE' _Sample_label $sample_2 save_ save_2D_15N-{1H}_NOE_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-{1H} NOE' _Sample_label $sample_2 save_ save_2D_15N-{1H}_NOE_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-{1H} NOE' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-15N HSQC NH2 only' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.897 0.020 1 2 1 1 GLY HA3 H 3.897 0.020 1 3 1 1 GLY CA C 43.365 0.3 1 4 2 2 SER HA H 4.757 0.020 1 5 2 2 SER HB2 H 4.043 0.020 2 6 2 2 SER HB3 H 4.026 0.020 2 7 2 2 SER CA C 57.482 0.3 1 8 2 2 SER CB C 64.893 0.3 1 9 3 3 GLU H H 9.442 0.020 1 10 3 3 GLU HA H 4.125 0.020 1 11 3 3 GLU HB2 H 2.092 0.020 2 12 3 3 GLU HB3 H 2.186 0.020 2 13 3 3 GLU HG2 H 2.493 0.020 2 14 3 3 GLU HG3 H 2.368 0.020 2 15 3 3 GLU C C 179.443 0.3 1 16 3 3 GLU CA C 60.300 0.3 1 17 3 3 GLU CB C 29.572 0.3 1 18 3 3 GLU CG C 37.487 0.3 1 19 3 3 GLU N N 123.948 0.3 1 20 4 4 LEU H H 8.907 0.020 1 21 4 4 LEU HA H 4.075 0.020 1 22 4 4 LEU HB2 H 1.710 0.020 2 23 4 4 LEU HB3 H 1.797 0.020 2 24 4 4 LEU HG H 1.718 0.020 1 25 4 4 LEU HD1 H 0.860 0.020 1 26 4 4 LEU HD2 H 0.958 0.020 1 27 4 4 LEU CA C 58.091 0.3 1 28 4 4 LEU CB C 42.502 0.3 1 29 4 4 LEU CG C 27.136 0.3 1 30 4 4 LEU CD1 C 24.839 0.3 1 31 4 4 LEU CD2 C 24.255 0.3 1 32 4 4 LEU N N 120.236 0.3 1 33 5 5 GLU H H 8.296 0.020 1 34 5 5 GLU HA H 3.968 0.020 1 35 5 5 GLU HB2 H 2.120 0.020 2 36 5 5 GLU HB3 H 2.118 0.020 2 37 5 5 GLU HG2 H 2.536 0.020 2 38 5 5 GLU HG3 H 2.316 0.020 2 39 5 5 GLU C C 179.234 0.3 1 40 5 5 GLU CA C 60.140 0.3 1 41 5 5 GLU CB C 29.416 0.3 1 42 5 5 GLU CG C 37.241 0.3 1 43 5 5 GLU N N 119.034 0.3 1 44 6 6 THR H H 8.282 0.020 1 45 6 6 THR HA H 4.008 0.020 1 46 6 6 THR HB H 4.381 0.020 1 47 6 6 THR HG2 H 1.251 0.020 1 48 6 6 THR CA C 66.397 0.3 1 49 6 6 THR CB C 68.595 0.3 1 50 6 6 THR CG2 C 21.603 0.3 1 51 6 6 THR N N 116.586 0.3 1 52 7 7 ALA H H 8.141 0.020 1 53 7 7 ALA HA H 4.183 0.020 1 54 7 7 ALA HB H 1.602 0.020 1 55 7 7 ALA CA C 55.613 0.3 1 56 7 7 ALA CB C 17.940 0.3 1 57 7 7 ALA N N 126.275 0.3 1 58 8 8 MET H H 8.269 0.020 1 59 8 8 MET HA H 3.834 0.020 1 60 8 8 MET HB2 H 2.328 0.020 2 61 8 8 MET HB3 H 2.102 0.020 2 62 8 8 MET HG2 H 2.669 0.020 2 63 8 8 MET HG3 H 2.502 0.020 2 64 8 8 MET C C 177.846 0.3 1 65 8 8 MET CA C 60.757 0.3 1 66 8 8 MET CB C 34.012 0.3 1 67 8 8 MET CG C 31.275 0.3 1 68 8 8 MET N N 117.071 0.3 1 69 9 9 GLU H H 8.105 0.020 1 70 9 9 GLU HA H 3.928 0.020 1 71 9 9 GLU HB2 H 2.145 0.020 2 72 9 9 GLU HB3 H 2.212 0.020 2 73 9 9 GLU HG2 H 2.544 0.020 1 74 9 9 GLU HG3 H 2.544 0.020 1 75 9 9 GLU C C 178.933 0.3 1 76 9 9 GLU CA C 59.863 0.3 1 77 9 9 GLU CB C 29.261 0.3 1 78 9 9 GLU CG C 36.800 0.3 1 79 9 9 GLU N N 117.667 0.3 1 80 10 10 THR H H 8.407 0.020 1 81 10 10 THR HA H 4.075 0.020 1 82 10 10 THR HB H 4.541 0.020 1 83 10 10 THR HG2 H 1.231 0.020 1 84 10 10 THR CA C 67.311 0.3 1 85 10 10 THR CB C 67.934 0.3 1 86 10 10 THR CG2 C 22.590 0.3 1 87 10 10 THR N N 118.326 0.3 1 88 11 11 LEU H H 8.131 0.020 1 89 11 11 LEU HA H 3.928 0.020 1 90 11 11 LEU HG H 1.183 0.020 1 91 11 11 LEU HD1 H 0.760 0.020 1 92 11 11 LEU HD2 H 0.810 0.020 1 93 11 11 LEU C C 180.896 0.3 1 94 11 11 LEU CA C 59.281 0.3 1 95 11 11 LEU CB C 41.600 0.3 1 96 11 11 LEU CG C 28.190 0.3 1 97 11 11 LEU CD1 C 24.203 0.3 1 98 11 11 LEU CD2 C 25.070 0.3 1 99 11 11 LEU N N 119.765 0.3 1 100 12 12 ILE H H 7.715 0.020 1 101 12 12 ILE HA H 3.955 0.020 1 102 12 12 ILE HB H 1.971 0.020 1 103 12 12 ILE HG2 H 0.740 0.020 1 104 12 12 ILE HD1 H 0.841 0.020 1 105 12 12 ILE CA C 65.732 0.3 1 106 12 12 ILE CB C 39.386 0.3 1 107 12 12 ILE CG1 C 31.063 0.3 1 108 12 12 ILE CG2 C 17.455 0.3 1 109 12 12 ILE CD1 C 14.277 0.3 1 110 12 12 ILE N N 119.540 0.3 1 111 13 13 ASN H H 9.040 0.020 1 112 13 13 ASN HA H 4.531 0.020 1 113 13 13 ASN HB2 H 2.927 0.020 2 114 13 13 ASN HB3 H 3.044 0.020 2 115 13 13 ASN HD21 H 7.675 0.020 1 116 13 13 ASN HD22 H 6.939 0.020 1 117 13 13 ASN C C 178.867 0.3 1 118 13 13 ASN CA C 56.429 0.3 1 119 13 13 ASN CB C 38.062 0.3 1 120 13 13 ASN N N 121.587 0.3 1 121 13 13 ASN ND2 N 111.767 0.3 1 122 14 14 VAL H H 8.954 0.020 1 123 14 14 VAL HA H 3.807 0.020 1 124 14 14 VAL HB H 2.170 0.020 1 125 14 14 VAL HG1 H 1.073 0.020 1 126 14 14 VAL HG2 H 1.110 0.020 1 127 14 14 VAL C C 177.113 0.3 1 128 14 14 VAL CA C 66.508 0.3 1 129 14 14 VAL CB C 31.597 0.3 1 130 14 14 VAL CG1 C 22.281 0.3 1 131 14 14 VAL CG2 C 23.641 0.3 1 132 14 14 VAL N N 120.603 0.3 1 133 15 15 PHE H H 6.956 0.020 1 134 15 15 PHE HA H 3.459 0.020 1 135 15 15 PHE HB2 H 2.390 0.020 2 136 15 15 PHE HB3 H 2.958 0.020 2 137 15 15 PHE HD1 H 5.533 0.020 1 138 15 15 PHE HD2 H 5.533 0.020 1 139 15 15 PHE HE1 H 6.775 0.020 1 140 15 15 PHE HE2 H 6.775 0.020 1 141 15 15 PHE HZ H 7.335 0.020 1 142 15 15 PHE C C 177.257 0.3 1 143 15 15 PHE CA C 62.576 0.3 1 144 15 15 PHE CB C 39.052 0.3 1 145 15 15 PHE CD1 C 131.505 0.3 1 146 15 15 PHE CE1 C 131.410 0.3 1 147 15 15 PHE CE2 C 131.410 0.3 1 148 15 15 PHE CZ C 129.311 0.3 1 149 15 15 PHE N N 117.585 0.3 1 150 16 16 HIS H H 7.736 0.020 1 151 16 16 HIS HA H 4.839 0.020 1 152 16 16 HIS HB2 H 3.069 0.020 2 153 16 16 HIS HB3 H 3.147 0.020 2 154 16 16 HIS HD2 H 7.104 0.020 5 155 16 16 HIS CA C 58.478 0.3 1 156 16 16 HIS CB C 28.920 0.3 1 157 16 16 HIS CD2 C 124.258 0.3 5 158 16 16 HIS N N 115.204 0.3 1 159 17 17 ALA H H 8.066 0.020 1 160 17 17 ALA HA H 4.036 0.020 1 161 17 17 ALA HB H 1.314 0.020 1 162 17 17 ALA C C 178.867 0.3 1 163 17 17 ALA CA C 54.145 0.3 1 164 17 17 ALA CB C 17.661 0.3 1 165 17 17 ALA N N 123.201 0.3 1 166 18 18 HIS H H 7.047 0.020 1 167 18 18 HIS HA H 4.372 0.020 1 168 18 18 HIS HB2 H 2.489 0.020 2 169 18 18 HIS HB3 H 2.886 0.020 2 170 18 18 HIS C C 175.568 0.3 1 171 18 18 HIS CA C 57.413 0.3 1 172 18 18 HIS CB C 32.753 0.3 1 173 18 18 HIS N N 113.974 0.3 1 174 19 19 SER H H 8.470 0.020 1 175 19 19 SER HA H 3.658 0.020 1 176 19 19 SER HB2 H 3.043 0.020 2 177 19 19 SER HB3 H 2.108 0.020 2 178 19 19 SER CA C 61.247 0.3 1 179 19 19 SER CB C 61.323 0.3 1 180 19 19 SER N N 113.745 0.3 1 181 20 20 GLY H H 7.739 0.020 1 182 20 20 GLY HA2 H 3.727 0.020 2 183 20 20 GLY HA3 H 4.089 0.020 2 184 20 20 GLY CA C 45.382 0.3 1 185 20 20 GLY N N 111.711 0.3 1 186 21 21 LYS H H 7.200 0.020 1 187 21 21 LYS HA H 3.914 0.020 1 188 21 21 LYS HB2 H 1.864 0.020 2 189 21 21 LYS HB3 H 2.105 0.020 2 190 21 21 LYS HG2 H 1.435 0.020 2 191 21 21 LYS HG3 H 1.481 0.020 2 192 21 21 LYS HD2 H 1.655 0.020 2 193 21 21 LYS HD3 H 1.633 0.020 2 194 21 21 LYS HE2 H 2.942 0.020 2 195 21 21 LYS HE3 H 2.985 0.020 2 196 21 21 LYS C C 177.192 0.3 1 197 21 21 LYS CA C 59.337 0.3 1 198 21 21 LYS CB C 32.688 0.3 1 199 21 21 LYS CG C 25.281 0.3 1 200 21 21 LYS CD C 28.945 0.3 1 201 21 21 LYS CE C 41.759 0.3 1 202 21 21 LYS N N 122.328 0.3 1 203 22 22 GLU H H 9.369 0.020 1 204 22 22 GLU HA H 4.657 0.020 1 205 22 22 GLU HB2 H 1.798 0.020 2 206 22 22 GLU HB3 H 2.000 0.020 2 207 22 22 GLU HG2 H 1.887 0.020 2 208 22 22 GLU HG3 H 2.088 0.020 2 209 22 22 GLU C C 175.882 0.3 1 210 22 22 GLU CA C 54.104 0.3 1 211 22 22 GLU CB C 33.003 0.3 1 212 22 22 GLU CG C 34.594 0.3 1 213 22 22 GLU N N 115.975 0.3 1 214 23 23 GLY HA2 H 3.950 0.020 2 215 23 23 GLY HA3 H 3.678 0.020 2 216 23 23 GLY CA C 45.836 0.3 1 217 25 25 LYS HA H 4.276 0.020 1 218 25 25 LYS HB2 H 1.404 0.020 2 219 25 25 LYS HB3 H 1.435 0.020 2 220 25 25 LYS HG2 H 1.141 0.020 1 221 25 25 LYS HG3 H 1.141 0.020 1 222 25 25 LYS HD2 H 1.523 0.020 1 223 25 25 LYS HD3 H 1.523 0.020 1 224 25 25 LYS HE2 H 2.913 0.020 2 225 25 25 LYS HE3 H 2.890 0.020 2 226 25 25 LYS CA C 57.980 0.3 1 227 25 25 LYS CB C 31.208 0.3 1 228 25 25 LYS CG C 24.431 0.3 1 229 25 25 LYS CD C 29.027 0.3 1 230 25 25 LYS CE C 41.927 0.3 1 231 26 26 TYR H H 9.414 0.020 1 232 26 26 TYR HA H 4.705 0.020 1 233 26 26 TYR HB2 H 2.985 0.020 2 234 26 26 TYR HB3 H 3.562 0.020 2 235 26 26 TYR HD1 H 7.225 0.020 1 236 26 26 TYR HD2 H 7.225 0.020 1 237 26 26 TYR HE1 H 6.665 0.020 3 238 26 26 TYR HE2 H 6.663 0.020 3 239 26 26 TYR C C 173.696 0.3 1 240 26 26 TYR CA C 56.180 0.3 1 241 26 26 TYR CB C 38.049 0.3 1 242 26 26 TYR CD1 C 133.088 0.3 1 243 26 26 TYR CD2 C 133.088 0.3 1 244 26 26 TYR CE1 C 118.184 0.3 1 245 26 26 TYR CE2 C 118.184 0.3 1 246 26 26 TYR N N 119.825 0.3 1 247 27 27 LYS H H 7.107 0.020 1 248 27 27 LYS HA H 5.120 0.020 1 249 27 27 LYS HB2 H 1.549 0.020 2 250 27 27 LYS HB3 H 1.645 0.020 2 251 27 27 LYS HG2 H 1.435 0.020 2 252 27 27 LYS HG3 H 1.350 0.020 2 253 27 27 LYS HD2 H 1.604 0.020 2 254 27 27 LYS HD3 H 1.458 0.020 2 255 27 27 LYS HE2 H 3.022 0.020 1 256 27 27 LYS HE3 H 3.022 0.020 1 257 27 27 LYS C C 174.678 0.3 1 258 27 27 LYS CA C 54.990 0.3 1 259 27 27 LYS CB C 38.841 0.3 1 260 27 27 LYS CG C 25.918 0.3 1 261 27 27 LYS CD C 30.027 0.3 1 262 27 27 LYS CE C 41.595 0.3 1 263 27 27 LYS N N 114.922 0.3 1 264 28 28 LEU H H 9.757 0.020 1 265 28 28 LEU HA H 5.184 0.020 1 266 28 28 LEU HB2 H 2.037 0.020 2 267 28 28 LEU HB3 H 1.210 0.020 2 268 28 28 LEU HD1 H 0.653 0.020 1 269 28 28 LEU HD2 H 0.122 0.020 1 270 28 28 LEU CA C 52.775 0.3 1 271 28 28 LEU CB C 43.037 0.3 1 272 28 28 LEU CD1 C 27.469 0.3 1 273 28 28 LEU CD2 C 24.043 0.3 1 274 28 28 LEU N N 125.976 0.3 1 275 29 29 SER H H 9.908 0.020 1 276 29 29 SER HA H 4.558 0.020 1 277 29 29 SER HB2 H 4.062 0.020 2 278 29 29 SER HB3 H 4.276 0.020 2 279 29 29 SER C C 174.338 0.3 1 280 29 29 SER CA C 56.208 0.3 1 281 29 29 SER CB C 65.480 0.3 1 282 29 29 SER N N 121.025 0.3 1 283 30 30 LYS H H 8.845 0.020 1 284 30 30 LYS HA H 3.847 0.020 1 285 30 30 LYS HB2 H 1.785 0.020 2 286 30 30 LYS HB3 H 1.739 0.020 2 287 30 30 LYS HG2 H 1.336 0.020 2 288 30 30 LYS HG3 H 1.376 0.020 2 289 30 30 LYS HD2 H 1.633 0.020 1 290 30 30 LYS HD3 H 1.633 0.020 1 291 30 30 LYS HE2 H 2.926 0.020 2 292 30 30 LYS HE3 H 2.956 0.020 2 293 30 30 LYS C C 177.859 0.3 1 294 30 30 LYS CA C 61.302 0.3 1 295 30 30 LYS CB C 32.011 0.3 1 296 30 30 LYS CG C 25.564 0.3 1 297 30 30 LYS CD C 29.200 0.3 1 298 30 30 LYS CE C 41.759 0.3 1 299 30 30 LYS N N 120.385 0.3 1 300 31 31 LYS H H 7.924 0.020 1 301 31 31 LYS HA H 3.901 0.020 1 302 31 31 LYS HB2 H 1.676 0.020 2 303 31 31 LYS HB3 H 1.864 0.020 2 304 31 31 LYS HG2 H 1.376 0.020 2 305 31 31 LYS HG3 H 1.479 0.020 2 306 31 31 LYS HD2 H 1.633 0.020 1 307 31 31 LYS HD3 H 1.633 0.020 1 308 31 31 LYS HE2 H 2.963 0.020 1 309 31 31 LYS HE3 H 2.963 0.020 1 310 31 31 LYS CA C 59.613 0.3 1 311 31 31 LYS CB C 32.999 0.3 1 312 31 31 LYS CG C 24.587 0.3 1 313 31 31 LYS CD C 29.183 0.3 1 314 31 31 LYS CE C 41.857 0.3 1 315 31 31 LYS N N 118.358 0.3 1 316 32 32 GLU H H 7.502 0.020 1 317 32 32 GLU HA H 3.901 0.020 1 318 32 32 GLU HB2 H 2.177 0.020 1 319 32 32 GLU HB3 H 2.177 0.020 1 320 32 32 GLU HG2 H 2.390 0.020 2 321 32 32 GLU HG3 H 2.540 0.020 2 322 32 32 GLU CA C 58.838 0.3 1 323 32 32 GLU CB C 30.663 0.3 1 324 32 32 GLU CG C 37.062 0.3 1 325 32 32 GLU N N 119.355 0.3 1 326 33 33 LEU H H 9.076 0.020 1 327 33 33 LEU HA H 3.908 0.020 1 328 33 33 LEU HB2 H 1.300 0.020 2 329 33 33 LEU HB3 H 1.985 0.020 2 330 33 33 LEU HG H 1.947 0.020 1 331 33 33 LEU HD1 H 0.687 0.020 1 332 33 33 LEU HD2 H 0.802 0.020 1 333 33 33 LEU C C 177.571 0.3 1 334 33 33 LEU CA C 57.775 0.3 1 335 33 33 LEU CB C 41.489 0.3 1 336 33 33 LEU CG C 26.503 0.3 1 337 33 33 LEU CD1 C 22.620 0.3 1 338 33 33 LEU CD2 C 26.328 0.3 1 339 33 33 LEU N N 119.533 0.3 1 340 34 34 LYS H H 8.262 0.020 1 341 34 34 LYS HA H 3.646 0.020 1 342 34 34 LYS HB2 H 1.864 0.020 2 343 34 34 LYS HB3 H 2.103 0.020 2 344 34 34 LYS HG2 H 1.289 0.020 2 345 34 34 LYS HG3 H 1.302 0.020 2 346 34 34 LYS HD2 H 1.708 0.020 2 347 34 34 LYS HD3 H 1.655 0.020 2 348 34 34 LYS HE2 H 2.941 0.020 2 349 34 34 LYS HE3 H 2.905 0.020 2 350 34 34 LYS CA C 60.583 0.3 1 351 34 34 LYS CB C 32.065 0.3 1 352 34 34 LYS CG C 24.980 0.3 1 353 34 34 LYS CD C 29.330 0.3 1 354 34 34 LYS CE C 41.841 0.3 1 355 34 34 LYS N N 119.251 0.3 1 356 35 35 GLU H H 7.742 0.020 1 357 35 35 GLU HA H 3.995 0.020 1 358 35 35 GLU HB2 H 2.092 0.020 2 359 35 35 GLU HB3 H 2.159 0.020 2 360 35 35 GLU HG2 H 2.486 0.020 2 361 35 35 GLU HG3 H 2.361 0.020 2 362 35 35 GLU C C 178.776 0.3 1 363 35 35 GLU CA C 59.586 0.3 1 364 35 35 GLU CB C 28.949 0.3 1 365 35 35 GLU CG C 36.730 0.3 1 366 35 35 GLU N N 117.642 0.3 1 367 36 36 LEU H H 8.304 0.020 1 368 36 36 LEU HA H 2.696 0.020 1 369 36 36 LEU HB2 H 1.475 0.020 2 370 36 36 LEU HB3 H 1.127 0.020 2 371 36 36 LEU HG H 1.499 0.020 1 372 36 36 LEU HD1 H 0.707 0.020 1 373 36 36 LEU HD2 H 0.649 0.020 1 374 36 36 LEU CA C 59.697 0.3 1 375 36 36 LEU CB C 41.968 0.3 1 376 36 36 LEU CD1 C 27.372 0.3 1 377 36 36 LEU CD2 C 24.190 0.3 1 378 36 36 LEU N N 124.753 0.3 1 379 37 37 LEU H H 8.684 0.020 1 380 37 37 LEU HA H 3.727 0.020 1 381 37 37 LEU HB2 H 1.261 0.020 2 382 37 37 LEU HB3 H 1.944 0.020 2 383 37 37 LEU HG H 1.715 0.020 1 384 37 37 LEU HD1 H 0.693 0.020 1 385 37 37 LEU HD2 H 0.825 0.020 1 386 37 37 LEU CA C 58.312 0.3 1 387 37 37 LEU CB C 41.800 0.3 1 388 37 37 LEU CG C 27.596 0.3 1 389 37 37 LEU CD1 C 22.400 0.3 1 390 37 37 LEU CD2 C 26.355 0.3 1 391 37 37 LEU N N 119.058 0.3 1 392 38 38 GLN H H 8.510 0.020 1 393 38 38 GLN HA H 3.941 0.020 1 394 38 38 GLN HB2 H 2.038 0.020 2 395 38 38 GLN HB3 H 2.172 0.020 2 396 38 38 GLN HG2 H 2.489 0.020 2 397 38 38 GLN HG3 H 2.332 0.020 2 398 38 38 GLN HE21 H 6.767 0.020 1 399 38 38 GLN HE22 H 7.422 0.020 1 400 38 38 GLN C C 177.584 0.3 1 401 38 38 GLN CA C 58.478 0.3 1 402 38 38 GLN CB C 29.027 0.3 1 403 38 38 GLN CG C 34.448 0.3 1 404 38 38 GLN N N 114.728 0.3 1 405 38 38 GLN NE2 N 111.751 0.3 1 406 39 39 THR H H 7.863 0.020 1 407 39 39 THR HA H 4.238 0.020 1 408 39 39 THR HB H 4.215 0.020 1 409 39 39 THR HG2 H 1.409 0.020 1 410 39 39 THR C C 176.341 0.3 1 411 39 39 THR CA C 64.874 0.3 1 412 39 39 THR CB C 69.919 0.3 1 413 39 39 THR CG2 C 21.704 0.3 1 414 39 39 THR N N 110.419 0.3 1 415 40 40 GLU H H 8.468 0.020 1 416 40 40 GLU HA H 4.753 0.020 1 417 40 40 GLU HB2 H 2.384 0.020 2 418 40 40 GLU HB3 H 2.411 0.020 2 419 40 40 GLU HG2 H 2.511 0.020 2 420 40 40 GLU HG3 H 2.492 0.020 2 421 40 40 GLU C C 177.807 0.3 1 422 40 40 GLU CA C 56.482 0.3 1 423 40 40 GLU CB C 31.789 0.3 1 424 40 40 GLU CG C 34.951 0.3 1 425 40 40 GLU N N 117.514 0.3 1 426 41 41 LEU H H 7.682 0.020 1 427 41 41 LEU HA H 5.013 0.020 1 428 41 41 LEU HB2 H 1.650 0.020 2 429 41 41 LEU HB3 H 1.816 0.020 2 430 41 41 LEU HG H 1.381 0.020 1 431 41 41 LEU HD1 H 0.558 0.020 1 432 41 41 LEU HD2 H 0.771 0.020 1 433 41 41 LEU CA C 52.830 0.3 1 434 41 41 LEU CB C 43.623 0.3 1 435 41 41 LEU CG C 27.383 0.3 1 436 41 41 LEU CD1 C 25.869 0.3 1 437 41 41 LEU CD2 C 23.740 0.3 1 438 41 41 LEU N N 121.141 0.3 1 439 42 42 SER H H 8.186 0.020 1 440 42 42 SER HA H 4.055 0.020 1 441 42 42 SER HB2 H 3.946 0.020 2 442 42 42 SER HB3 H 3.990 0.020 2 443 42 42 SER C C 176.537 0.3 1 444 42 42 SER CA C 61.552 0.3 1 445 42 42 SER CB C 62.783 0.3 1 446 42 42 SER N N 116.557 0.3 1 447 43 43 GLY H H 8.880 0.020 1 448 43 43 GLY HA2 H 3.901 0.020 1 449 43 43 GLY HA3 H 3.901 0.020 1 450 43 43 GLY CA C 46.047 0.3 1 451 43 43 GLY N N 111.517 0.3 1 452 44 44 PHE H H 7.972 0.020 1 453 44 44 PHE HA H 4.357 0.020 1 454 44 44 PHE HB2 H 3.154 0.020 2 455 44 44 PHE HB3 H 3.080 0.020 2 456 44 44 PHE HD1 H 7.132 0.020 1 457 44 44 PHE C C 176.851 0.3 1 458 44 44 PHE CA C 59.835 0.3 1 459 44 44 PHE CB C 39.620 0.3 1 460 44 44 PHE CD1 C 131.963 0.3 1 461 44 44 PHE N N 122.405 0.3 1 462 45 45 LEU H H 8.148 0.020 1 463 45 45 LEU HA H 3.929 0.020 1 464 45 45 LEU HB2 H 1.630 0.020 2 465 45 45 LEU HB3 H 1.573 0.020 2 466 45 45 LEU HG H 1.613 0.020 1 467 45 45 LEU HD1 H 0.828 0.020 1 468 45 45 LEU HD2 H 0.787 0.020 1 469 45 45 LEU CA C 56.263 0.3 1 470 45 45 LEU CB C 41.957 0.3 1 471 45 45 LEU CG C 26.806 0.3 1 472 45 45 LEU CD1 C 24.814 0.3 1 473 45 45 LEU CD2 C 24.057 0.3 1 474 45 45 LEU N N 119.444 0.3 1 475 46 46 ASP H H 8.307 0.020 1 476 46 46 ASP HA H 4.376 0.020 1 477 46 46 ASP HB2 H 2.655 0.020 2 478 46 46 ASP HB3 H 2.572 0.020 2 479 46 46 ASP CA C 55.682 0.3 1 480 46 46 ASP CB C 40.788 0.3 1 481 46 46 ASP N N 120.023 0.3 1 482 47 47 ALA H H 7.606 0.020 1 483 47 47 ALA HA H 4.156 0.020 1 484 47 47 ALA HB H 1.344 0.020 1 485 47 47 ALA CA C 52.913 0.3 1 486 47 47 ALA CB C 18.654 0.3 1 487 47 47 ALA N N 121.156 0.3 1 488 48 48 GLN H H 7.665 0.020 1 489 48 48 GLN HA H 4.136 0.020 1 490 48 48 GLN HB2 H 1.915 0.020 2 491 48 48 GLN HB3 H 2.051 0.020 2 492 48 48 GLN HG2 H 2.275 0.020 2 493 48 48 GLN HG3 H 2.254 0.020 2 494 48 48 GLN HE21 H 6.649 0.020 5 495 48 48 GLN HE22 H 7.267 0.020 5 496 48 48 GLN C C 175.882 0.3 1 497 48 48 GLN CA C 55.362 0.3 1 498 48 48 GLN CB C 28.482 0.3 1 499 48 48 GLN CG C 33.139 0.3 1 500 48 48 GLN N N 116.408 0.3 1 501 48 48 GLN NE2 N 113.363 0.3 5 502 49 49 LYS HA H 4.129 0.020 1 503 49 49 LYS HB2 H 1.735 0.020 2 504 49 49 LYS HB3 H 1.785 0.020 2 505 49 49 LYS HG2 H 1.383 0.020 2 506 49 49 LYS HG3 H 1.371 0.020 2 507 49 49 LYS HD2 H 1.648 0.020 1 508 49 49 LYS HD3 H 1.648 0.020 1 509 49 49 LYS HE2 H 2.956 0.020 1 510 49 49 LYS HE3 H 2.956 0.020 1 511 49 49 LYS CA C 56.706 0.3 1 512 49 49 LYS CB C 32.298 0.3 1 513 49 49 LYS CG C 24.479 0.3 1 514 49 49 LYS CD C 28.530 0.3 1 515 49 49 LYS CE C 41.759 0.3 1 516 50 50 ASP H H 7.982 0.020 1 517 50 50 ASP HA H 4.548 0.020 1 518 50 50 ASP HB2 H 2.476 0.020 2 519 50 50 ASP HB3 H 2.494 0.020 2 520 50 50 ASP CA C 53.965 0.3 1 521 50 50 ASP CB C 42.035 0.3 1 522 50 50 ASP N N 118.824 0.3 1 523 51 51 VAL H H 8.231 0.020 1 524 51 51 VAL HA H 3.951 0.020 1 525 51 51 VAL HB H 2.050 0.020 1 526 51 51 VAL HG1 H 0.917 0.020 1 527 51 51 VAL HG2 H 0.918 0.020 1 528 51 51 VAL CA C 63.656 0.3 1 529 51 51 VAL CB C 32.000 0.3 1 530 51 51 VAL CG1 C 20.912 0.3 1 531 51 51 VAL CG2 C 20.346 0.3 1 532 51 51 VAL N N 121.055 0.3 1 533 52 52 ASP H H 8.410 0.020 1 534 52 52 ASP HA H 4.759 0.020 1 535 52 52 ASP HB2 H 2.576 0.020 2 536 52 52 ASP HB3 H 2.812 0.020 2 537 52 52 ASP C C 176.367 0.3 1 538 52 52 ASP CA C 53.716 0.3 1 539 52 52 ASP CB C 40.399 0.3 1 540 52 52 ASP N N 121.189 0.3 1 541 53 53 ALA H H 7.755 0.020 1 542 53 53 ALA HA H 3.932 0.020 1 543 53 53 ALA HB H 1.405 0.020 1 544 53 53 ALA C C 179.208 0.3 1 545 53 53 ALA CA C 55.267 0.3 1 546 53 53 ALA CB C 19.157 0.3 1 547 53 53 ALA N N 123.582 0.3 1 548 54 54 VAL H H 8.300 0.020 1 549 54 54 VAL HA H 3.455 0.020 1 550 54 54 VAL HB H 2.090 0.020 1 551 54 54 VAL HG1 H 0.970 0.020 1 552 54 54 VAL HG2 H 0.877 0.020 1 553 54 54 VAL C C 176.432 0.3 1 554 54 54 VAL CA C 66.244 0.3 1 555 54 54 VAL CB C 30.764 0.3 1 556 54 54 VAL CG1 C 23.256 0.3 1 557 54 54 VAL CG2 C 21.438 0.3 1 558 54 54 VAL N N 116.235 0.3 1 559 55 55 ASP H H 7.684 0.020 1 560 55 55 ASP HA H 4.155 0.020 1 561 55 55 ASP HB2 H 2.553 0.020 2 562 55 55 ASP HB3 H 2.671 0.020 2 563 55 55 ASP CA C 57.584 0.3 1 564 55 55 ASP CB C 40.830 0.3 1 565 55 55 ASP N N 120.594 0.3 1 566 56 56 LYS H H 7.638 0.020 1 567 56 56 LYS HA H 3.928 0.020 1 568 56 56 LYS HB2 H 1.851 0.020 2 569 56 56 LYS HB3 H 1.861 0.020 2 570 56 56 LYS HG2 H 1.479 0.020 2 571 56 56 LYS HG3 H 1.503 0.020 2 572 56 56 LYS HD2 H 1.663 0.020 1 573 56 56 LYS HD3 H 1.663 0.020 1 574 56 56 LYS HE2 H 2.963 0.020 1 575 56 56 LYS HE3 H 2.963 0.020 1 576 56 56 LYS C C 178.697 0.3 1 577 56 56 LYS CA C 59.503 0.3 1 578 56 56 LYS CB C 32.290 0.3 1 579 56 56 LYS CG C 25.005 0.3 1 580 56 56 LYS CD C 29.110 0.3 1 581 56 56 LYS CE C 41.924 0.3 1 582 56 56 LYS N N 119.178 0.3 1 583 57 57 VAL H H 7.928 0.020 1 584 57 57 VAL HA H 3.724 0.020 1 585 57 57 VAL HB H 2.078 0.020 1 586 57 57 VAL HG1 H 1.033 0.020 1 587 57 57 VAL HG2 H 0.966 0.020 1 588 57 57 VAL C C 177.558 0.3 1 589 57 57 VAL CA C 65.926 0.3 1 590 57 57 VAL CB C 31.147 0.3 1 591 57 57 VAL CG1 C 22.588 0.3 1 592 57 57 VAL CG2 C 22.110 0.3 1 593 57 57 VAL N N 119.870 0.3 1 594 58 58 MET H H 8.443 0.020 1 595 58 58 MET HA H 3.928 0.020 1 596 58 58 MET HB2 H 1.891 0.020 2 597 58 58 MET HB3 H 2.172 0.020 2 598 58 58 MET HG2 H 2.493 0.020 2 599 58 58 MET HG3 H 2.373 0.020 2 600 58 58 MET C C 177.021 0.3 1 601 58 58 MET CA C 58.534 0.3 1 602 58 58 MET CB C 32.065 0.3 1 603 58 58 MET CG C 32.293 0.3 1 604 58 58 MET N N 118.736 0.3 1 605 59 59 LYS H H 7.629 0.020 1 606 59 59 LYS HA H 3.968 0.020 1 607 59 59 LYS HB2 H 1.859 0.020 2 608 59 59 LYS HB3 H 1.876 0.020 2 609 59 59 LYS HG2 H 1.508 0.020 2 610 59 59 LYS HG3 H 1.471 0.020 2 611 59 59 LYS HD2 H 1.632 0.020 2 612 59 59 LYS HD3 H 1.635 0.020 2 613 59 59 LYS HE2 H 2.930 0.020 2 614 59 59 LYS HE3 H 2.956 0.020 2 615 59 59 LYS C C 178.893 0.3 1 616 59 59 LYS CA C 58.866 0.3 1 617 59 59 LYS CB C 32.065 0.3 1 618 59 59 LYS CG C 24.910 0.3 1 619 59 59 LYS CD C 28.875 0.3 1 620 59 59 LYS CE C 41.805 0.3 1 621 59 59 LYS N N 116.214 0.3 1 622 60 60 GLU H H 7.599 0.020 1 623 60 60 GLU HA H 4.035 0.020 1 624 60 60 GLU HB2 H 2.011 0.020 2 625 60 60 GLU HB3 H 2.092 0.020 2 626 60 60 GLU HG2 H 2.383 0.020 2 627 60 60 GLU HG3 H 2.265 0.020 2 628 60 60 GLU C C 178.173 0.3 1 629 60 60 GLU CA C 58.229 0.3 1 630 60 60 GLU CB C 29.806 0.3 1 631 60 60 GLU CG C 35.979 0.3 1 632 60 60 GLU N N 117.288 0.3 1 633 61 61 LEU H H 8.060 0.020 1 634 61 61 LEU HA H 4.370 0.020 1 635 61 61 LEU HB2 H 1.368 0.020 2 636 61 61 LEU HB3 H 1.717 0.020 2 637 61 61 LEU HG H 2.037 0.020 1 638 61 61 LEU HD1 H 0.835 0.020 1 639 61 61 LEU HD2 H 0.826 0.020 1 640 61 61 LEU C C 178.893 0.3 1 641 61 61 LEU CA C 55.239 0.3 1 642 61 61 LEU CB C 43.941 0.3 1 643 61 61 LEU CG C 26.514 0.3 1 644 61 61 LEU CD1 C 26.651 0.3 1 645 61 61 LEU CD2 C 22.395 0.3 1 646 61 61 LEU N N 116.163 0.3 1 647 62 62 ASP H H 8.012 0.020 1 648 62 62 ASP HA H 4.666 0.020 1 649 62 62 ASP HB2 H 2.480 0.020 2 650 62 62 ASP HB3 H 2.685 0.020 2 651 62 62 ASP CA C 53.245 0.3 1 652 62 62 ASP CB C 39.009 0.3 1 653 62 62 ASP N N 116.934 0.3 1 654 63 63 GLU H H 8.356 0.020 1 655 63 63 GLU HA H 4.022 0.020 1 656 63 63 GLU HB2 H 2.078 0.020 2 657 63 63 GLU HB3 H 2.119 0.020 2 658 63 63 GLU HG2 H 2.381 0.020 2 659 63 63 GLU HG3 H 2.254 0.020 2 660 63 63 GLU C C 177.519 0.3 1 661 63 63 GLU CA C 58.672 0.3 1 662 63 63 GLU CB C 30.507 0.3 1 663 63 63 GLU CG C 36.129 0.3 1 664 63 63 GLU N N 129.388 0.3 1 665 64 64 ASN H H 7.997 0.020 1 666 64 64 ASN HA H 4.733 0.020 1 667 64 64 ASN HB2 H 2.888 0.020 2 668 64 64 ASN HB3 H 3.231 0.020 2 669 64 64 ASN HD21 H 6.649 0.020 5 670 64 64 ASN HD22 H 7.885 0.020 5 671 64 64 ASN C C 176.498 0.3 1 672 64 64 ASN CA C 51.889 0.3 1 673 64 64 ASN CB C 37.172 0.3 1 674 64 64 ASN N N 112.751 0.3 1 675 64 64 ASN ND2 N 113.934 0.3 5 676 65 65 GLY H H 7.552 0.020 1 677 65 65 GLY HA2 H 3.872 0.020 2 678 65 65 GLY HA3 H 3.794 0.020 2 679 65 65 GLY CA C 47.403 0.3 1 680 65 65 GLY N N 109.265 0.3 1 681 66 66 ASP H H 8.124 0.020 1 682 66 66 ASP HA H 4.532 0.020 1 683 66 66 ASP HB2 H 2.467 0.020 2 684 66 66 ASP HB3 H 3.110 0.020 2 685 66 66 ASP CA C 53.190 0.3 1 686 66 66 ASP CB C 40.243 0.3 1 687 66 66 ASP N N 119.331 0.3 1 688 67 67 GLY H H 10.285 0.020 1 689 67 67 GLY HA2 H 3.432 0.020 2 690 67 67 GLY HA3 H 4.062 0.020 2 691 67 67 GLY CA C 45.604 0.3 1 692 67 67 GLY N N 113.348 0.3 1 693 68 68 GLU H H 7.732 0.020 1 694 68 68 GLU HA H 4.801 0.020 1 695 68 68 GLU HB2 H 2.023 0.020 1 696 68 68 GLU HB3 H 2.023 0.020 1 697 68 68 GLU HG2 H 2.007 0.020 2 698 68 68 GLU HG3 H 1.997 0.020 2 699 68 68 GLU C C 175.176 0.3 1 700 68 68 GLU CA C 54.510 0.3 1 701 68 68 GLU CB C 36.223 0.3 1 702 68 68 GLU CG C 37.360 0.3 1 703 68 68 GLU N N 117.060 0.3 1 704 69 69 VAL H H 9.392 0.020 1 705 69 69 VAL HA H 5.240 0.020 1 706 69 69 VAL HB H 2.158 0.020 1 707 69 69 VAL HG1 H 1.158 0.020 1 708 69 69 VAL HG2 H 0.936 0.020 1 709 69 69 VAL C C 175.961 0.3 1 710 69 69 VAL CA C 61.144 0.3 1 711 69 69 VAL CB C 33.685 0.3 1 712 69 69 VAL CG1 C 22.379 0.3 1 713 69 69 VAL CG2 C 23.307 0.3 1 714 69 69 VAL N N 125.264 0.3 1 715 70 70 ASP H H 9.112 0.020 1 716 70 70 ASP HA H 5.161 0.020 1 717 70 70 ASP HB2 H 2.616 0.020 2 718 70 70 ASP HB3 H 3.426 0.020 2 719 70 70 ASP C C 175.032 0.3 1 720 70 70 ASP CA C 52.415 0.3 1 721 70 70 ASP CB C 41.839 0.3 1 722 70 70 ASP N N 129.378 0.3 1 723 71 71 PHE H H 8.948 0.020 1 724 71 71 PHE HA H 2.913 0.020 1 725 71 71 PHE HB2 H 2.474 0.020 2 726 71 71 PHE HB3 H 2.692 0.020 2 727 71 71 PHE HD1 H 6.237 0.020 3 728 71 71 PHE HD2 H 6.254 0.020 3 729 71 71 PHE HE1 H 7.016 0.020 3 730 71 71 PHE HE2 H 7.016 0.020 3 731 71 71 PHE HZ H 6.861 0.020 1 732 71 71 PHE C C 176.576 0.3 1 733 71 71 PHE CA C 63.434 0.3 1 734 71 71 PHE CB C 39.231 0.3 1 735 71 71 PHE CD1 C 131.608 0.3 1 736 71 71 PHE CE1 C 130.638 0.3 1 737 71 71 PHE CE2 C 130.638 0.3 1 738 71 71 PHE CZ C 127.894 0.3 1 739 71 71 PHE N N 118.452 0.3 1 740 72 72 GLN H H 8.012 0.020 1 741 72 72 GLN HA H 3.688 0.020 1 742 72 72 GLN HB2 H 2.187 0.020 2 743 72 72 GLN HB3 H 2.141 0.020 2 744 72 72 GLN HG2 H 2.361 0.020 2 745 72 72 GLN HG3 H 2.462 0.020 2 746 72 72 GLN HE21 H 6.819 0.020 5 747 72 72 GLN HE22 H 6.440 0.020 5 748 72 72 GLN C C 178.056 0.3 1 749 72 72 GLN CA C 59.593 0.3 1 750 72 72 GLN CB C 28.164 0.3 1 751 72 72 GLN CG C 34.815 0.3 1 752 72 72 GLN N N 116.934 0.3 1 753 72 72 GLN NE2 N 112.786 0.3 5 754 73 73 GLU H H 8.308 0.020 1 755 73 73 GLU HA H 4.066 0.020 1 756 73 73 GLU HB2 H 2.109 0.020 2 757 73 73 GLU HB3 H 2.095 0.020 2 758 73 73 GLU HG2 H 2.364 0.020 2 759 73 73 GLU HG3 H 2.223 0.020 2 760 73 73 GLU CA C 58.506 0.3 1 761 73 73 GLU CB C 30.117 0.3 1 762 73 73 GLU CG C 36.834 0.3 1 763 73 73 GLU N N 120.208 0.3 1 764 74 74 TYR H H 8.339 0.020 1 765 74 74 TYR HA H 4.089 0.020 1 766 74 74 TYR HB2 H 2.883 0.020 2 767 74 74 TYR HB3 H 2.998 0.020 2 768 74 74 TYR HD1 H 7.205 0.020 1 769 74 74 TYR HD2 H 7.205 0.020 1 770 74 74 TYR HE1 H 6.434 0.020 1 771 74 74 TYR C C 176.485 0.3 1 772 74 74 TYR CA C 59.475 0.3 1 773 74 74 TYR CB C 38.006 0.3 1 774 74 74 TYR CE1 C 118.031 0.3 1 775 74 74 TYR CE2 C 118.031 0.3 1 776 74 74 TYR N N 121.623 0.3 1 777 75 75 VAL H H 8.088 0.020 1 778 75 75 VAL HA H 2.874 0.020 1 779 75 75 VAL HB H 1.739 0.020 1 780 75 75 VAL HG1 H 0.694 0.020 1 781 75 75 VAL HG2 H 0.492 0.020 1 782 75 75 VAL C C 176.563 0.3 1 783 75 75 VAL CA C 66.354 0.3 1 784 75 75 VAL CB C 30.651 0.3 1 785 75 75 VAL CG1 C 22.173 0.3 1 786 75 75 VAL CG2 C 24.220 0.3 1 787 75 75 VAL N N 120.827 0.3 1 788 76 76 VAL H H 7.132 0.020 1 789 76 76 VAL HA H 3.415 0.020 1 790 76 76 VAL HB H 2.230 0.020 1 791 76 76 VAL HG1 H 1.046 0.020 1 792 76 76 VAL HG2 H 0.847 0.020 1 793 76 76 VAL C C 178.645 0.3 1 794 76 76 VAL CA C 66.858 0.3 1 795 76 76 VAL CB C 31.300 0.3 1 796 76 76 VAL CG1 C 22.450 0.3 1 797 76 76 VAL CG2 C 20.879 0.3 1 798 76 76 VAL N N 120.216 0.3 1 799 77 77 LEU H H 6.860 0.020 1 800 77 77 LEU HA H 4.028 0.020 1 801 77 77 LEU HB2 H 1.578 0.020 2 802 77 77 LEU HB3 H 2.079 0.020 2 803 77 77 LEU HD1 H 0.826 0.020 1 804 77 77 LEU HD2 H 0.597 0.020 1 805 77 77 LEU C C 177.362 0.3 1 806 77 77 LEU CA C 57.675 0.3 1 807 77 77 LEU CB C 40.555 0.3 1 808 77 77 LEU CD1 C 22.250 0.3 1 809 77 77 LEU CD2 C 24.981 0.3 1 810 77 77 LEU N N 120.900 0.3 1 811 78 78 VAL H H 7.519 0.020 1 812 78 78 VAL HA H 3.123 0.020 1 813 78 78 VAL HB H 1.601 0.020 1 814 78 78 VAL HG1 H 0.658 0.020 1 815 78 78 VAL HG2 H 0.280 0.020 1 816 78 78 VAL C C 179.142 0.3 1 817 78 78 VAL CA C 66.828 0.3 1 818 78 78 VAL CB C 31.301 0.3 1 819 78 78 VAL CG1 C 20.985 0.3 1 820 78 78 VAL CG2 C 21.901 0.3 1 821 78 78 VAL N N 116.991 0.3 1 822 79 79 ALA H H 8.964 0.020 1 823 79 79 ALA HA H 3.687 0.020 1 824 79 79 ALA HB H 1.242 0.020 1 825 79 79 ALA C C 178.213 0.3 1 826 79 79 ALA CA C 56.008 0.3 1 827 79 79 ALA CB C 17.817 0.3 1 828 79 79 ALA N N 124.679 0.3 1 829 80 80 ALA H H 7.794 0.020 1 830 80 80 ALA HA H 4.034 0.020 1 831 80 80 ALA HB H 1.471 0.020 1 832 80 80 ALA C C 181.852 0.3 1 833 80 80 ALA CA C 55.283 0.3 1 834 80 80 ALA CB C 17.800 0.3 1 835 80 80 ALA N N 120.376 0.3 1 836 81 81 LEU H H 8.494 0.020 1 837 81 81 LEU HA H 4.040 0.020 1 838 81 81 LEU HB2 H 1.284 0.020 2 839 81 81 LEU HB3 H 1.740 0.020 2 840 81 81 LEU HD1 H 0.402 0.020 1 841 81 81 LEU HD2 H 0.568 0.020 1 842 81 81 LEU C C 179.168 0.3 1 843 81 81 LEU CA C 57.345 0.3 1 844 81 81 LEU CB C 41.645 0.3 1 845 81 81 LEU CD1 C 26.098 0.3 1 846 81 81 LEU CD2 C 21.925 0.3 1 847 81 81 LEU N N 119.275 0.3 1 848 82 82 THR H H 8.418 0.020 1 849 82 82 THR HA H 3.800 0.020 1 850 82 82 THR HB H 4.331 0.020 1 851 82 82 THR HG2 H 1.408 0.020 1 852 82 82 THR CA C 68.473 0.3 1 853 82 82 THR CB C 67.796 0.3 1 854 82 82 THR CG2 C 22.062 0.3 1 855 82 82 THR N N 119.781 0.3 1 856 83 83 VAL H H 8.164 0.020 1 857 83 83 VAL HA H 3.702 0.020 1 858 83 83 VAL HB H 2.212 0.020 1 859 83 83 VAL HG1 H 1.168 0.020 1 860 83 83 VAL HG2 H 1.023 0.020 1 861 83 83 VAL C C 177.781 0.3 1 862 83 83 VAL CA C 67.311 0.3 1 863 83 83 VAL CB C 31.675 0.3 1 864 83 83 VAL CG1 C 23.757 0.3 1 865 83 83 VAL CG2 C 21.251 0.3 1 866 83 83 VAL N N 122.419 0.3 1 867 84 84 ALA H H 7.877 0.020 1 868 84 84 ALA HA H 4.148 0.020 1 869 84 84 ALA HB H 1.509 0.020 1 870 84 84 ALA C C 180.032 0.3 1 871 84 84 ALA CA C 55.105 0.3 1 872 84 84 ALA CB C 17.798 0.3 1 873 84 84 ALA N N 121.470 0.3 1 874 85 85 CYS H H 8.370 0.020 1 875 85 85 CYS HA H 4.424 0.020 1 876 85 85 CYS HB2 H 3.375 0.020 2 877 85 85 CYS HB3 H 3.188 0.020 2 878 85 85 CYS C C 176.092 0.3 1 879 85 85 CYS CA C 57.980 0.3 1 880 85 85 CYS CB C 40.555 0.3 1 881 85 85 CYS N N 117.473 0.3 1 882 86 86 ASN H H 8.347 0.020 1 883 86 86 ASN HA H 4.236 0.020 1 884 86 86 ASN HB2 H 1.837 0.020 2 885 86 86 ASN HB3 H 2.581 0.020 2 886 86 86 ASN HD21 H 6.805 0.020 5 887 86 86 ASN HD22 H 7.479 0.020 5 888 86 86 ASN CA C 57.260 0.3 1 889 86 86 ASN CB C 39.678 0.3 1 890 86 86 ASN N N 119.886 0.3 1 891 86 86 ASN ND2 N 111.741 0.3 5 892 87 87 ASN H H 8.136 0.020 1 893 87 87 ASN HA H 4.400 0.020 1 894 87 87 ASN HB2 H 2.695 0.020 2 895 87 87 ASN HB3 H 2.775 0.020 2 896 87 87 ASN HD21 H 6.792 0.020 5 897 87 87 ASN HD22 H 7.350 0.020 5 898 87 87 ASN CA C 55.032 0.3 1 899 87 87 ASN CB C 37.829 0.3 1 900 87 87 ASN N N 117.136 0.3 1 901 87 87 ASN ND2 N 111.046 0.3 5 902 88 88 PHE H H 7.865 0.020 1 903 88 88 PHE HA H 4.290 0.020 1 904 88 88 PHE HB2 H 2.993 0.020 2 905 88 88 PHE HB3 H 2.955 0.020 2 906 88 88 PHE HD1 H 6.907 0.020 3 907 88 88 PHE HD2 H 6.906 0.020 3 908 88 88 PHE HE1 H 7.173 0.020 3 909 88 88 PHE HE2 H 7.170 0.020 3 910 88 88 PHE CA C 59.697 0.3 1 911 88 88 PHE CB C 39.206 0.3 1 912 88 88 PHE CD1 C 131.492 0.3 1 913 88 88 PHE CD2 C 131.492 0.3 1 914 88 88 PHE CE1 C 131.399 0.3 1 915 88 88 PHE CE2 C 131.399 0.3 1 916 88 88 PHE N N 119.001 0.3 1 917 89 89 PHE H H 7.924 0.020 1 918 89 89 PHE HA H 4.210 0.020 1 919 89 89 PHE HB2 H 2.706 0.020 2 920 89 89 PHE HB3 H 2.679 0.020 2 921 89 89 PHE HD1 H 6.865 0.020 1 922 89 89 PHE HD2 H 6.865 0.020 1 923 89 89 PHE CA C 59.500 0.3 1 924 89 89 PHE CB C 39.487 0.3 1 925 89 89 PHE N N 118.050 0.3 1 926 90 90 TRP H H 7.848 0.020 1 927 90 90 TRP HA H 4.476 0.020 1 928 90 90 TRP HB2 H 3.063 0.020 2 929 90 90 TRP HB3 H 3.143 0.020 2 930 90 90 TRP HE1 H 9.607 0.020 1 931 90 90 TRP HZ2 H 7.095 0.020 1 932 90 90 TRP CA C 57.688 0.3 1 933 90 90 TRP CB C 29.494 0.3 1 934 90 90 TRP CZ2 C 114.407 0.3 1 935 90 90 TRP N N 119.104 0.3 1 936 90 90 TRP NE1 N 128.576 0.3 1 937 91 91 GLU H H 7.816 0.020 1 938 91 91 GLU HA H 4.129 0.020 1 939 91 91 GLU HB2 H 1.946 0.020 2 940 91 91 GLU HB3 H 1.901 0.020 2 941 91 91 GLU HG2 H 2.122 0.020 2 942 91 91 GLU HG3 H 2.012 0.020 2 943 91 91 GLU CA C 57.039 0.3 1 944 91 91 GLU CB C 30.033 0.3 1 945 91 91 GLU CG C 36.173 0.3 1 946 91 91 GLU N N 120.457 0.3 1 947 92 92 ASN H H 7.846 0.020 1 948 92 92 ASN HA H 4.678 0.020 1 949 92 92 ASN HB2 H 2.648 0.020 2 950 92 92 ASN HB3 H 2.615 0.020 2 951 92 92 ASN CA C 52.968 0.3 1 952 92 92 ASN CB C 38.997 0.3 1 953 92 92 ASN N N 125.418 0.3 1 954 93 93 SER H H 7.658 0.020 1 955 93 93 SER HA H 4.193 0.020 1 956 93 93 SER HB2 H 3.756 0.020 1 957 93 93 SER HB3 H 3.756 0.020 1 958 93 93 SER C C 178.946 0.3 1 959 93 93 SER CA C 59.787 0.3 1 960 93 93 SER CB C 64.857 0.3 1 961 93 93 SER N N 121.398 0.3 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 154 157 '494,495,669,670,746,747,886,887,896,897' '501,675,753,891,901' stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 400 _T1_coherence_type Sz _T1_value_units s _Mol_system_component_name entity_1_1 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 GLU N 0.410 0.029 2 4 LEU N 0.458 0.010 3 5 GLU N 0.425 0.005 4 6 THR N 0.421 0.008 5 7 ALA N 0.439 0.009 6 8 MET N 0.449 0.004 7 9 GLU N 0.448 0.009 8 10 THR N 0.439 0.011 9 11 LEU N 0.445 0.006 10 12 ILE N 0.439 0.007 11 13 ASN N 0.440 0.005 12 14 VAL N 0.451 0.005 13 15 PHE N 0.450 0.008 14 16 HIS N 0.428 0.013 15 17 ALA N 0.433 0.005 16 18 HIS N 0.458 0.013 17 19 SER N 0.445 0.007 18 20 GLY N 0.373 0.011 19 21 LYS N 0.438 0.002 20 22 GLU N 0.449 0.005 21 26 TYR N 0.383 0.009 22 27 LYS N 0.431 0.004 23 28 LEU N 0.447 0.015 24 29 SER N 0.402 0.018 25 30 LYS N 0.390 0.012 26 32 GLU N 0.407 0.007 27 33 LEU N 0.402 0.008 28 34 LYS N 0.417 0.006 29 35 GLU N 0.418 0.003 30 36 LEU N 0.412 0.007 31 37 LEU N 0.411 0.006 32 38 GLN N 0.431 0.006 33 39 THR N 0.400 0.006 34 40 GLU N 0.413 0.014 35 42 SER N 0.413 0.007 36 43 GLY N 0.358 0.064 37 44 PHE N 0.399 0.012 38 45 LEU N 0.436 0.010 39 47 ALA N 0.394 0.016 40 48 GLN N 0.396 0.017 41 50 ASP N 0.412 0.020 42 51 VAL N 0.431 0.040 43 52 ASP N 0.388 0.023 44 53 ALA N 0.380 0.015 45 54 VAL N 0.411 0.016 46 55 ASP N 0.424 0.005 47 56 LYS N 0.409 0.008 48 57 VAL N 0.451 0.004 49 58 MET N 0.440 0.004 50 59 LYS N 0.446 0.006 51 60 GLU N 0.455 0.007 52 61 LEU N 0.454 0.005 53 63 GLU N 0.487 0.004 54 64 ASN N 0.423 0.007 55 65 GLY N 0.443 0.006 56 66 ASP N 0.426 0.009 57 67 GLY N 0.445 0.008 58 68 GLU N 0.438 0.005 59 69 VAL N 0.428 0.008 60 70 ASP N 0.409 0.010 61 71 PHE N 0.419 0.008 62 74 TYR N 0.424 0.009 63 75 VAL N 0.412 0.004 64 76 VAL N 0.435 0.004 65 77 LEU N 0.446 0.009 66 78 VAL N 0.438 0.010 67 79 ALA N 0.412 0.004 68 80 ALA N 0.445 0.003 69 81 LEU N 0.436 0.008 70 82 THR N 0.407 0.011 71 83 VAL N 0.435 0.005 72 84 ALA N 0.423 0.005 73 85 CYS N 0.410 0.006 74 86 ASN N 0.395 0.007 75 87 ASN N 0.387 0.007 76 88 PHE N 0.407 0.005 77 90 TRP N 0.418 0.005 78 91 GLU N 0.398 0.012 stop_ save_ save_heteronuclear_T1_list_2 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Sz _T1_value_units s _Mol_system_component_name entity_1_1 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 GLU N 0.574 0.087 2 4 LEU N 0.622 0.031 3 5 GLU N 0.602 0.032 4 6 THR N 0.677 0.026 5 7 ALA N 0.647 0.013 6 8 MET N 0.673 0.016 7 9 GLU N 0.659 0.015 8 10 THR N 0.632 0.010 9 11 LEU N 0.635 0.021 10 12 ILE N 0.671 0.032 11 13 ASN N 0.644 0.024 12 14 VAL N 0.632 0.024 13 15 PHE N 0.646 0.010 14 16 HIS N 0.638 0.025 15 17 ALA N 0.691 0.014 16 18 HIS N 0.667 0.014 17 19 SER N 0.696 0.022 18 20 GLY N 0.571 0.016 19 21 LYS N 0.649 0.015 20 22 GLU N 0.677 0.017 21 26 TYR N 0.612 0.019 22 27 LYS N 0.651 0.022 23 28 LEU N 0.626 0.035 24 29 SER N 0.553 0.018 25 30 LYS N 0.594 0.018 26 31 LYS N 0.596 0.016 27 32 GLU N 0.596 0.023 28 33 LEU N 0.589 0.017 29 34 LYS N 0.611 0.014 30 35 GLU N 0.589 0.011 31 36 LEU N 0.558 0.016 32 37 LEU N 0.596 0.013 33 38 GLN N 0.614 0.009 34 39 THR N 0.592 0.016 35 40 GLU N 0.621 0.018 36 42 SER N 0.602 0.008 37 43 GLY N 0.464 0.071 38 44 PHE N 0.555 0.026 39 45 LEU N 0.602 0.015 40 46 ASP N 0.629 0.033 41 47 ALA N 0.598 0.020 42 48 GLN N 0.637 0.027 43 50 ASP N 0.652 0.028 44 51 VAL N 0.673 0.068 45 52 ASP N 0.695 0.032 46 53 ALA N 0.587 0.025 47 54 VAL N 0.617 0.026 48 55 ASP N 0.622 0.013 49 56 LYS N 0.578 0.008 50 57 VAL N 0.633 0.011 51 58 MET N 0.647 0.009 52 59 LYS N 0.613 0.006 53 60 GLU N 0.637 0.010 54 61 LEU N 0.640 0.022 55 62 ASP N 0.649 0.011 56 63 GLU N 0.667 0.007 57 64 ASN N 0.607 0.008 58 65 GLY N 0.644 0.013 59 66 ASP N 0.704 0.024 60 67 GLY N 0.648 0.033 61 68 GLU N 0.611 0.013 62 69 VAL N 0.648 0.031 63 70 ASP N 0.577 0.025 64 71 PHE N 0.642 0.030 65 72 GLN N 0.653 0.014 66 73 GLU N 0.611 0.019 67 74 TYR N 0.592 0.035 68 75 VAL N 0.588 0.012 69 76 VAL N 0.606 0.014 70 77 LEU N 0.611 0.009 71 78 VAL N 0.615 0.016 72 79 ALA N 0.581 0.017 73 80 ALA N 0.613 0.015 74 81 LEU N 0.600 0.019 75 82 THR N 0.578 0.021 76 83 VAL N 0.597 0.024 77 84 ALA N 0.606 0.012 78 85 CYS N 0.635 0.027 79 86 ASN N 0.606 0.018 80 87 ASN N 0.593 0.020 81 88 PHE N 0.611 0.011 82 89 PHE N 0.592 0.020 83 90 TRP N 0.602 0.013 84 91 GLU N 0.592 0.012 stop_ save_ save_heteronuclear_T1_list_3 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T1_coherence_type Sz _T1_value_units s _Mol_system_component_name entity_1_1 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 GLU N 0.753 0.041 2 4 LEU N 0.853 0.010 3 5 GLU N 0.852 0.022 4 6 THR N 0.855 0.015 5 7 ALA N 0.903 0.009 6 8 MET N 0.965 0.016 7 9 GLU N 0.918 0.013 8 10 THR N 0.933 0.016 9 11 LEU N 0.942 0.008 10 12 ILE N 0.954 0.015 11 13 ASN N 0.935 0.024 12 14 VAL N 0.933 0.009 13 15 PHE N 0.946 0.014 14 16 HIS N 0.894 0.016 15 17 ALA N 0.887 0.017 16 18 HIS N 0.966 0.019 17 19 SER N 0.945 0.017 18 20 GLY N 0.712 0.021 19 21 LYS N 0.845 0.015 20 22 GLU N 0.906 0.015 21 26 TYR N 0.772 0.023 22 27 LYS N 0.841 0.012 23 28 LEU N 0.915 0.021 24 29 SER N 0.816 0.013 25 30 LYS N 0.746 0.017 26 31 LYS N 0.789 0.019 27 32 GLU N 0.822 0.018 28 33 LEU N 0.852 0.018 29 34 LYS N 0.873 0.014 30 35 GLU N 0.836 0.012 31 36 LEU N 0.846 0.015 32 37 LEU N 0.879 0.007 33 38 GLN N 0.867 0.008 34 39 THR N 0.797 0.020 35 40 GLU N 0.823 0.017 36 42 SER N 0.751 0.011 37 43 GLY N 0.657 0.041 38 44 PHE N 0.725 0.012 39 45 LEU N 0.766 0.019 40 47 ALA N 0.671 0.024 41 48 GLN N 0.659 0.027 42 50 ASP N 0.659 0.027 43 51 VAL N 0.675 0.027 44 52 ASP N 0.599 0.033 45 53 ALA N 0.685 0.023 46 54 VAL N 0.731 0.030 47 55 ASP N 0.822 0.011 48 56 LYS N 0.812 0.012 49 57 VAL N 0.918 0.017 50 58 MET N 0.923 0.014 51 59 LYS N 0.930 0.016 52 60 GLU N 0.951 0.015 53 61 LEU N 0.968 0.016 54 63 GLU N 1.024 0.016 55 64 ASN N 0.841 0.011 56 65 GLY N 0.883 0.016 57 66 ASP N 0.917 0.018 58 67 GLY N 0.869 0.015 59 68 GLU N 0.847 0.014 60 69 VAL N 0.903 0.018 61 70 ASP N 0.831 0.012 62 71 PHE N 0.855 0.020 63 74 TYR N 0.862 0.013 64 75 VAL N 0.880 0.011 65 76 VAL N 0.912 0.013 66 77 LEU N 0.914 0.013 67 78 VAL N 0.925 0.025 68 79 ALA N 0.845 0.009 69 80 ALA N 0.914 0.022 70 81 LEU N 0.898 0.015 71 82 THR N 0.890 0.020 72 83 VAL N 0.896 0.026 73 84 ALA N 0.897 0.019 74 85 CYS N 0.850 0.012 75 86 ASN N 0.803 0.018 76 87 ASN N 0.796 0.013 77 89 PHE N 0.748 0.011 78 91 GLU N 0.623 0.019 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 400 _T2_coherence_type S(+,-) _T2_value_units s _Mol_system_component_name entity_1_1 _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 GLU N 0.083 0.004 . . 2 4 LEU N 0.082 0.001 . . 3 5 GLU N 0.081 0.002 . . 4 6 THR N 0.084 0.001 . . 5 7 ALA N 0.080 0.001 . . 6 8 MET N 0.079 0.001 . . 7 9 GLU N 0.079 0.001 . . 8 10 THR N 0.080 0.001 . . 9 11 LEU N 0.078 0.001 . . 10 12 ILE N 0.079 0.002 . . 11 13 ASN N 0.069 0.001 . . 12 14 VAL N 0.077 0.001 . . 13 15 PHE N 0.072 0.001 . . 14 16 HIS N 0.070 0.001 . . 15 17 ALA N 0.081 0.001 . . 16 18 HIS N 0.077 0.002 . . 17 19 SER N 0.082 0.002 . . 18 20 GLY N 0.076 0.002 . . 19 21 LYS N 0.087 0.001 . . 20 22 GLU N 0.084 0.001 . . 21 26 TYR N 0.083 0.001 . . 22 27 LYS N 0.082 0.001 . . 23 28 LEU N 0.089 0.004 . . 24 29 SER N 0.091 0.004 . . 25 30 LYS N 0.084 0.001 . . 26 32 GLU N 0.082 0.001 . . 27 33 LEU N 0.084 0.001 . . 28 34 LYS N 0.082 0.001 . . 29 35 GLU N 0.087 0.001 . . 30 36 LEU N 0.082 0.001 . . 31 37 LEU N 0.084 0.002 . . 32 38 GLN N 0.087 0.001 . . 33 39 THR N 0.092 0.002 . . 34 40 GLU N 0.088 0.002 . . 35 42 SER N 0.100 0.001 . . 36 43 GLY N 0.358 0.064 . . 37 44 PHE N 0.399 0.012 . . 38 45 LEU N 0.436 0.010 . . 39 47 ALA N 0.394 0.016 . . 40 48 GLN N 0.396 0.017 . . 41 50 ASP N 0.412 0.020 . . 42 51 VAL N 0.431 0.040 . . 43 52 ASP N 0.388 0.023 . . 44 53 ALA N 0.380 0.015 . . 45 54 VAL N 0.411 0.016 . . 46 55 ASP N 0.424 0.005 . . 47 56 LYS N 0.409 0.008 . . 48 57 VAL N 0.451 0.004 . . 49 58 MET N 0.440 0.004 . . 50 59 LYS N 0.446 0.006 . . 51 60 GLU N 0.455 0.007 . . 52 61 LEU N 0.454 0.005 . . 53 63 GLU N 0.487 0.004 . . 54 64 ASN N 0.423 0.007 . . 55 65 GLY N 0.443 0.006 . . 56 66 ASP N 0.426 0.009 . . 57 67 GLY N 0.445 0.008 . . 58 68 GLU N 0.438 0.005 . . 59 69 VAL N 0.428 0.008 . . 60 70 ASP N 0.409 0.010 . . 61 71 PHE N 0.419 0.008 . . 62 74 TYR N 0.424 0.009 . . 63 75 VAL N 0.412 0.004 . . 64 76 VAL N 0.435 0.004 . . 65 77 LEU N 0.446 0.009 . . 66 78 VAL N 0.438 0.010 . . 67 79 ALA N 0.412 0.004 . . 68 80 ALA N 0.445 0.003 . . 69 81 LEU N 0.436 0.008 . . 70 82 THR N 0.407 0.011 . . 71 83 VAL N 0.435 0.005 . . 72 84 ALA N 0.423 0.005 . . 73 85 CYS N 0.410 0.006 . . 74 86 ASN N 0.395 0.007 . . 75 87 ASN N 0.387 0.007 . . 76 88 PHE N 0.407 0.005 . . 77 90 TRP N 0.418 0.005 . . 78 91 GLU N 0.398 0.012 . . stop_ save_ save_heteronuclear_T2_list_2 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type S(+,-) _T2_value_units s _Mol_system_component_name entity_1_1 _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 GLU N 0.087 0.009 . . 2 4 LEU N 0.083 0.002 . . 3 5 GLU N 0.079 0.004 . . 4 6 THR N 0.082 0.004 . . 5 7 ALA N 0.083 0.002 . . 6 8 MET N 0.076 0.003 . . 7 9 GLU N 0.073 0.003 . . 8 10 THR N 0.074 0.002 . . 9 11 LEU N 0.076 0.002 . . 10 12 ILE N 0.073 0.004 . . 11 13 ASN N 0.061 0.002 . . 12 14 VAL N 0.075 0.002 . . 13 15 PHE N 0.066 0.002 . . 14 16 HIS N 0.071 0.003 . . 15 17 ALA N 0.076 0.002 . . 16 18 HIS N 0.081 0.003 . . 17 19 SER N 0.088 0.003 . . 18 20 GLY N 0.075 0.005 . . 19 21 LYS N 0.084 0.003 . . 20 22 GLU N 0.086 0.002 . . 21 26 TYR N 0.087 0.002 . . 22 27 LYS N 0.083 0.002 . . 23 28 LEU N 0.084 0.006 . . 24 29 SER N 0.084 0.006 . . 25 30 LYS N 0.083 0.002 . . 26 31 LYS N 0.083 0.003 . . 27 32 GLU N 0.078 0.004 . . 28 33 LEU N 0.076 0.002 . . 29 34 LYS N 0.080 0.003 . . 30 35 GLU N 0.083 0.002 . . 31 36 LEU N 0.077 0.002 . . 32 37 LEU N 0.080 0.003 . . 33 38 GLN N 0.088 0.003 . . 34 39 THR N 0.088 0.004 . . 35 40 GLU N 0.093 0.006 . . 36 42 SER N 0.104 0.002 . . 37 43 GLY N 0.145 0.030 . . 38 44 PHE N 0.096 0.003 . . 39 45 LEU N 0.091 0.003 . . 40 46 ASP N 0.101 0.004 . . 41 47 ALA N 0.098 0.002 . . 42 48 GLN N 0.107 0.005 . . 43 50 ASP N 0.118 0.003 . . 44 51 VAL N 0.103 0.010 . . 45 52 ASP N 0.100 0.007 . . 46 53 ALA N 0.097 0.003 . . 47 54 VAL N 0.093 0.002 . . 48 55 ASP N 0.085 0.003 . . 49 56 LYS N 0.085 0.002 . . 50 57 VAL N 0.090 0.002 . . 51 58 MET N 0.080 0.002 . . 52 59 LYS N 0.082 0.002 . . 53 60 GLU N 0.084 0.003 . . 54 61 LEU N 0.076 0.002 . . 55 62 ASP N 0.084 0.002 . . 56 63 GLU N 0.096 0.002 . . 57 64 ASN N 0.097 0.002 . . 58 65 GLY N 0.091 0.004 . . 59 66 ASP N 0.080 0.002 . . 60 67 GLY N 0.092 0.003 . . 61 68 GLU N 0.084 0.003 . . 62 69 VAL N 0.088 0.002 . . 63 70 ASP N 0.086 0.004 . . 64 71 PHE N 0.085 0.003 . . 65 72 GLN N 0.081 0.001 . . 66 73 GLU N 0.089 0.004 . . 67 74 TYR N 0.086 0.003 . . 68 75 VAL N 0.083 0.002 . . 69 76 VAL N 0.082 0.001 . . 70 77 LEU N 0.084 0.002 . . 71 78 VAL N 0.087 0.003 . . 72 79 ALA N 0.082 0.002 . . 73 80 ALA N 0.083 0.001 . . 74 81 LEU N 0.077 0.003 . . 75 82 THR N 0.083 0.002 . . 76 83 VAL N 0.081 0.003 . . 77 84 ALA N 0.081 0.002 . . 78 85 CYS N 0.081 0.003 . . 79 86 ASN N 0.081 0.002 . . 80 87 ASN N 0.081 0.003 . . 81 88 PHE N 0.086 0.001 . . 82 89 PHE N 0.052 0.002 . . 83 90 TRP N 0.091 0.002 . . 84 91 GLU N 0.122 0.002 . . stop_ save_ save_heteronuclear_T2_list_3 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T2_coherence_type S(+,-) _T2_value_units s _Mol_system_component_name entity_1_1 _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 GLU N 0.069 0.002 . . 2 4 LEU N 0.066 0.001 . . 3 5 GLU N 0.068 0.001 . . 4 6 THR N 0.068 0.001 . . 5 7 ALA N 0.065 0.001 . . 6 8 MET N 0.067 0.001 . . 7 9 GLU N 0.069 0.001 . . 8 10 THR N 0.066 0.001 . . 9 11 LEU N 0.065 0.001 . . 10 12 ILE N 0.067 0.001 . . 11 13 ASN N 0.044 0.001 . . 12 14 VAL N 0.061 0.001 . . 13 15 PHE N 0.052 0.001 . . 14 16 HIS N 0.05 0.001 . . 15 17 ALA N 0.061 0.001 . . 16 18 HIS N 0.058 0.001 . . 17 19 SER N 0.07 0.001 . . 18 20 GLY N 0.063 0.001 . . 19 21 LYS N 0.07 0.001 . . 20 22 GLU N 0.072 0.001 . . 21 26 TYR N 0.069 0.001 . . 22 27 LYS N 0.071 0.001 . . 23 28 LEU N 0.073 0.001 . . 24 29 SER N 0.077 0.001 . . 25 30 LYS N 0.071 0.001 . . 26 31 LYS N 0.07 0.001 . . 27 32 GLU N 0.065 0.001 . . 28 33 LEU N 0.066 0.001 . . 29 34 LYS N 0.07 0.001 . . 30 35 GLU N 0.073 0.001 . . 31 36 LEU N 0.06 0.001 . . 32 37 LEU N 0.07 0.001 . . 33 38 GLN N 0.074 0.001 . . 34 39 THR N 0.072 0.001 . . 35 40 GLU N 0.073 0.001 . . 36 42 SER N 0.085 0.001 . . 37 43 GLY N 0.077 0.002 . . 38 44 PHE N 0.071 0.001 . . 39 45 LEU N 0.075 0.001 . . 40 47 ALA N 0.076 0.001 . . 41 48 GLN N 0.09 0.001 . . 42 50 ASP N 0.11 0.001 . . 43 51 VAL N 0.082 0.002 . . 44 52 ASP N 0.091 0.002 . . 45 53 ALA N 0.077 0.001 . . 46 54 VAL N 0.072 0.001 . . 47 55 ASP N 0.072 0.001 . . 48 56 LYS N 0.075 0.001 . . 49 57 VAL N 0.073 0.001 . . 50 58 MET N 0.069 0.001 . . 51 59 LYS N 0.073 0.001 . . 52 60 GLU N 0.074 0.001 . . 53 61 LEU N 0.067 0.001 . . 54 63 GLU N 0.084 0.001 . . 55 64 ASN N 0.079 0.001 . . 56 65 GLY N 0.073 0.001 . . 57 66 ASP N 0.067 0.001 . . 58 67 GLY N 0.072 0.001 . . 59 68 GLU N 0.073 0.001 . . 60 69 VAL N 0.075 0.001 . . 61 70 ASP N 0.075 0.001 . . 62 71 PHE N 0.07 0.001 . . 63 74 TYR N 0.074 0.001 . . 64 75 VAL N 0.067 0.001 . . 65 76 VAL N 0.069 0.001 . . 66 77 LEU N 0.07 0.001 . . 67 78 VAL N 0.072 0.001 . . 68 79 ALA N 0.068 0.001 . . 69 80 ALA N 0.072 0.001 . . 70 81 LEU N 0.066 0.001 . . 71 82 THR N 0.067 0.001 . . 72 83 VAL N 0.066 0.001 . . 73 84 ALA N 0.068 0.001 . . 74 85 CYS N 0.07 0.001 . . 75 86 ASN N 0.071 0.001 . . 76 87 ASN N 0.064 0.001 . . 77 89 PHE N 0.036 0.001 . . 78 91 GLU N 0.108 0.001 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 15N-{1H} NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 400 _Mol_system_component_name entity_1_1 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 10e4 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 GLU 0.792 0.092 4 LEU 0.678 0.032 5 GLU 0.811 0.040 6 THR 0.755 0.030 7 ALA 0.782 0.031 8 MET 0.855 0.034 9 GLU 0.730 0.034 10 THR 0.815 0.033 11 LEU 0.714 0.031 12 ILE 0.862 0.044 13 ASN 0.827 0.045 14 VAL 0.788 0.036 15 PHE 0.769 0.030 16 HIS 0.820 0.038 17 ALA 0.755 0.024 18 HIS 0.790 0.039 19 SER 0.737 0.031 20 GLY 0.800 0.033 21 LYS 0.750 0.025 22 GLU 0.690 0.024 26 TYR 0.686 0.031 27 LYS 0.767 0.025 28 LEU 0.889 0.056 29 SER 0.706 0.054 30 LYS 0.770 0.036 32 GLU 0.832 0.040 33 LEU 0.794 0.036 34 LYS 0.756 0.027 35 GLU 0.807 0.027 36 LEU 0.701 0.031 37 LEU 0.841 0.035 38 GLN 0.706 0.027 39 THR 0.729 0.032 40 GLU 0.742 0.033 42 SER 0.688 0.022 43 GLY 0.859 0.224 44 PHE 0.715 0.035 45 LEU 0.772 0.019 47 ALA 0.628 0.032 48 GLN 0.625 0.035 50 ASP 0.264 0.025 51 VAL 0.531 0.086 52 ASP 0.437 0.060 53 ALA 0.647 0.028 54 VAL 0.662 0.038 55 ASP 0.733 0.022 56 LYS 0.776 0.027 57 VAL 0.714 0.030 58 MET 0.846 0.028 59 LYS 0.788 0.022 60 GLU 0.752 0.027 61 LEU 0.797 0.035 63 GLU 0.723 0.029 64 ASN 0.728 0.024 65 GLY 0.788 0.024 66 ASP 0.760 0.022 67 GLY 0.794 0.031 68 GLU 0.829 0.022 69 VAL 0.682 0.043 70 ASP 0.731 0.050 71 PHE 0.758 0.035 74 TYR 0.788 0.039 75 VAL 0.699 0.029 76 VAL 0.713 0.029 77 LEU 0.828 0.035 78 VAL 0.775 0.039 79 ALA 0.686 0.032 80 ALA 0.752 0.025 81 LEU 0.775 0.035 82 THR 0.736 0.040 83 VAL 0.802 0.043 84 ALA 0.737 0.027 85 CYS 0.694 0.030 86 ASN 0.756 0.034 87 ASN 0.749 0.031 88 PHE 0.599 0.021 90 TRP 0.616 0.025 91 GLU 0.426 0.018 stop_ save_ save_heteronuclear_noe_list_2 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 15N-{1H} NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name entity_1_1 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 10e4 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 4 LEU 0.714 0.080 5 GLU 0.503 0.080 6 THR 0.679 0.075 7 ALA 0.962 0.097 8 MET 0.945 0.111 9 GLU 0.651 0.110 10 THR 0.732 0.113 11 LEU 0.594 0.069 12 ILE 0.878 0.119 13 ASN 0.564 0.107 14 VAL 0.742 0.084 15 PHE 0.722 0.098 16 HIS 0.521 0.117 17 ALA 0.695 0.071 18 HIS 0.784 0.091 19 SER 0.725 0.076 20 GLY 0.563 0.081 21 LYS 0.695 0.070 22 GLU 0.867 0.067 26 TYR 0.614 0.104 27 LYS 0.628 0.062 28 LEU 0.931 0.146 29 SER 0.875 0.131 30 LYS 0.799 0.104 31 LYS 0.750 0.116 32 GLU 0.850 0.101 33 LEU 0.725 0.074 34 LYS 0.848 0.069 35 GLU 0.716 0.069 36 LEU 0.777 0.098 37 LEU 0.739 0.093 38 GLN 0.695 0.078 39 THR 0.830 0.096 40 GLU 0.640 0.085 42 SER 0.705 0.058 44 PHE 0.669 0.101 47 ALA 0.556 0.106 50 ASP 0.261 0.133 53 ALA 0.685 0.116 54 VAL 0.413 0.111 55 ASP 0.625 0.057 56 LYS 0.676 0.063 57 VAL 0.485 0.060 58 MET 0.807 0.078 59 LYS 0.575 0.048 60 GLU 0.900 0.073 61 LEU 0.595 0.063 62 ASP 0.767 0.057 63 GLU 0.467 0.057 64 ASN 0.690 0.056 65 GLY 0.609 0.042 66 ASP 0.742 0.049 67 GLY 0.756 0.085 68 GLU 0.737 0.057 69 VAL 0.868 0.117 70 ASP 0.820 0.118 71 PHE 0.703 0.085 72 GLN 0.641 0.058 73 GLU 0.761 0.088 74 TYR 0.691 0.085 75 VAL 0.780 0.099 76 VAL 1.111 0.126 77 LEU 0.622 0.067 78 VAL 0.737 0.083 79 ALA 0.854 0.102 80 ALA 0.506 0.048 81 LEU 0.634 0.082 82 THR 0.531 0.075 83 VAL 0.760 0.122 84 ALA 0.973 0.115 85 CYS 0.760 0.106 87 ASN 0.596 0.099 88 PHE 0.631 0.074 89 PHE 0.903 0.080 91 GLU 0.366 0.065 stop_ save_ save_heteronuclear_noe_list_3 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 15N-{1H} NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _Mol_system_component_name entity_1_1 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 10e4 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 GLU 0.706 0.025 4 LEU 0.843 0.018 5 GLU 0.818 0.018 6 THR 0.785 0.015 7 ALA 0.863 0.015 8 MET 0.838 0.015 9 GLU 0.841 0.018 10 THR 0.853 0.016 11 LEU 0.862 0.015 12 ILE 0.792 0.017 13 ASN 0.909 0.021 14 VAL 0.844 0.016 15 PHE 0.879 0.019 16 HIS 0.870 0.020 17 ALA 0.824 0.012 18 HIS 0.826 0.018 19 SER 0.867 0.017 20 GLY 0.789 0.015 21 LYS 0.781 0.011 22 GLU 0.797 0.011 26 TYR 0.806 0.014 27 LYS 0.816 0.011 28 LEU 0.820 0.017 29 SER 0.799 0.018 30 LYS 0.780 0.012 31 LYS 0.841 0.012 32 GLU 0.883 0.017 33 LEU 0.842 0.016 34 LYS 0.880 0.013 35 GLU 0.812 0.013 36 LEU 0.807 0.014 37 LEU 0.832 0.016 38 GLN 0.812 0.012 39 THR 0.840 0.016 40 GLU 0.876 0.017 42 SER 0.705 0.010 43 GLY 0.734 0.028 44 PHE 0.748 0.014 45 LEU 0.741 0.013 47 ALA 0.665 0.012 48 GLN 0.578 0.011 50 ASP 0.384 0.008 51 VAL 0.549 0.017 52 ASP 0.623 0.014 53 ALA 0.677 0.010 54 VAL 0.706 0.014 55 ASP 0.778 0.010 56 LYS 0.784 0.011 57 VAL 0.729 0.012 58 MET 0.822 0.012 59 LYS 0.817 0.010 60 GLU 0.812 0.012 61 LEU 0.820 0.016 63 GLU 0.807 0.011 64 ASN 0.782 0.010 65 GLY 0.859 0.010 66 ASP 0.846 0.010 67 GLY 0.773 0.012 68 GLU 0.773 0.010 69 VAL 0.812 0.016 70 ASP 0.831 0.019 71 PHE 0.815 0.016 74 TYR 0.880 0.016 75 VAL 0.844 0.014 76 VAL 0.818 0.014 77 LEU 0.800 0.015 78 VAL 0.817 0.016 79 ALA 0.929 0.019 80 ALA 0.789 0.011 81 LEU 0.842 0.016 82 THR 0.850 0.016 83 VAL 0.887 0.021 84 ALA 0.842 0.012 85 CYS 0.802 0.015 86 ASN 0.821 0.018 87 ASN 0.831 0.014 89 PHE 0.746 0.018 91 GLU 0.570 0.006 stop_ save_