data_15923 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ca2+-S100B ; _BMRB_accession_number 15923 _BMRB_flat_file_name bmr15923.str _Entry_type original _Submission_date 2008-08-17 _Accession_date 2008-08-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'C2+-S100B with RDC' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wright Nathan T. . 2 Inman Keith G. . 3 Levine Jonathan A. . 4 Weber David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count heteronucl_NOE 2 T1_relaxation 2 T2_relaxation 2 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "T1 relaxation values" 158 "T2 relaxation values" 158 "residual dipolar couplings" 167 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-16 update BMRB 'T1 and T2 units changed from s-1 to s' 2010-05-27 update BMRB 'update entity/assembly name' 2009-02-27 update BMRB 'complete entry citation' 2009-02-17 update BMRB 'correct residue type data tables' 2008-10-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Refinement of the solution structure and dynamic properties of Ca2+-bound rat S100B' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18949447 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wright Nathan T. . 2 Inman Keith G. . 3 Levine Jonathan A. . 4 Cannon Brian R. . 5 Varney Kristen M. . 6 Weber David J. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 42 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 279 _Page_last 286 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'rat S100B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, chain 1' $entity_1 'entity_1, chain 2' $entity_1 'CALCIUM ION_1' $CA 'CALCIUM ION_2' $CA 'CALCIUM ION_3' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'entity_1, chain 1' 1 'entity_1, chain 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'rat S100B' _Molecular_mass 10649.006 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; SELEKAMVALIDVFHQYSGR EGDKHKLKKSELKELINNEL SHFLEEIKEQEVVDKVMETL DEDGDGECDFQEFMAFVSMV TTACHEFFEHE ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLU 3 LEU 4 GLU 5 LYS 6 ALA 7 MET 8 VAL 9 ALA 10 LEU 11 ILE 12 ASP 13 VAL 14 PHE 15 HIS 16 GLN 17 TYR 18 SER 19 GLY 20 ARG 21 GLU 22 GLY 23 ASP 24 LYS 25 HIS 26 LYS 27 LEU 28 LYS 29 LYS 30 SER 31 GLU 32 LEU 33 LYS 34 GLU 35 LEU 36 ILE 37 ASN 38 ASN 39 GLU 40 LEU 41 SER 42 HIS 43 PHE 44 LEU 45 GLU 46 GLU 47 ILE 48 LYS 49 GLU 50 GLN 51 GLU 52 VAL 53 VAL 54 ASP 55 LYS 56 VAL 57 MET 58 GLU 59 THR 60 LEU 61 ASP 62 GLU 63 ASP 64 GLY 65 ASP 66 GLY 67 GLU 68 CYS 69 ASP 70 PHE 71 GLN 72 GLU 73 PHE 74 MET 75 ALA 76 PHE 77 VAL 78 SER 79 MET 80 VAL 81 THR 82 THR 83 ALA 84 CYS 85 HIS 86 GLU 87 PHE 88 PHE 89 GLU 90 HIS 91 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 4001 S100beta 100.00 92 100.00 100.00 2.67e-56 BMRB 4099 "S100B beta" 100.00 91 100.00 100.00 2.68e-56 BMRB 4105 S100B 100.00 92 100.00 100.00 2.67e-56 BMRB 4702 "S100B beta" 100.00 91 100.00 100.00 2.68e-56 PDB 1B4C "Solution Structure Of Rat Apo-S100b Using Dipolar Couplings" 100.00 92 100.00 100.00 2.67e-56 PDB 1DT7 "Solution Structure Of The C-Terminal Negative Regulatory Domain Of P53 In A Complex With Ca2+-Bound S100b(Bb)" 100.00 92 100.00 100.00 2.67e-56 PDB 1MQ1 "Ca2+-S100b-Trtk-12 Complex" 100.00 91 97.80 98.90 2.79e-55 PDB 1MWN "Solution Nmr Structure Of S100b Bound To The High-Affinity Target Peptide Trtk-12" 100.00 92 100.00 100.00 2.67e-56 PDB 1QLK "Solution Structure Of Ca(2+)-Loaded Rat S100b (Betabeta) Nmr, 20 Structures" 100.00 92 100.00 100.00 2.67e-56 PDB 1SYM "3-D Solution Structure Of Reduced Apo-S100b From Rat, Nmr, 20 Structures" 100.00 92 100.00 100.00 2.67e-56 PDB 1UWO "Calcium Form Of Human S100b, Nmr, 20 Structures" 100.00 91 97.80 98.90 2.79e-55 PDB 1XYD "Nmr Solution Structure Of Rat Zinc-Calcium-S100b, 20 Structures" 100.00 92 100.00 100.00 2.67e-56 PDB 2H61 "X-ray Structure Of Human Ca2+-loaded S100b" 100.00 92 97.80 98.90 2.88e-55 PDB 2K7O "Ca2+-s100b, Refined With Rdcs" 100.00 91 100.00 100.00 2.68e-56 PDB 2M49 "Structural Insights Into Human S100b And Basic Fibroblast Growth Factor (fgf2) Interaction" 100.00 91 97.80 98.90 2.79e-55 PDB 2PRU "Nmr Structure Of Human Apos100b At 10c" 100.00 91 97.80 98.90 2.79e-55 PDB 3CZT "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 9" 100.00 92 97.80 98.90 3.21e-55 PDB 3D0Y "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 6.5" 100.00 92 97.80 98.90 2.88e-55 PDB 3D10 "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 10.0" 100.00 92 97.80 98.90 3.21e-55 PDB 3HCM "Crystal Structure Of Human S100b In Complex With S45" 100.00 92 97.80 98.90 3.21e-55 PDB 4XYN "X-ray Structure Of Ca(2+)-s100b With Human Rage-derived W61 Peptide" 100.00 92 97.80 98.90 3.21e-55 PDB 5CSF "S100b-rsk1 Crystal Structure A" 100.00 95 97.80 98.90 3.50e-55 PDB 5CSI "S100b-rsk1 Crystal Structure A'" 100.00 95 97.80 98.90 3.50e-55 PDB 5CSJ "S100b-rsk1 Crystal Structure B" 100.00 95 97.80 98.90 3.50e-55 PDB 5CSN "S100b-rsk1 Crystal Structure C" 100.00 95 97.80 98.90 3.50e-55 DBJ BAB43945 "S100B [Cricetulus griseus]" 100.00 92 97.80 98.90 2.67e-55 DBJ BAE22214 "unnamed protein product [Mus musculus]" 100.00 92 98.90 100.00 6.61e-56 DBJ BAE22413 "unnamed protein product [Mus musculus]" 100.00 92 98.90 100.00 6.61e-56 DBJ BAE36647 "unnamed protein product [Mus musculus]" 100.00 92 98.90 100.00 6.61e-56 DBJ BAE88979 "unnamed protein product [Macaca fascicularis]" 100.00 92 97.80 98.90 2.91e-55 EMBL CAA25567 "unnamed protein product [Rattus norvegicus]" 100.00 92 100.00 100.00 2.67e-56 EMBL CAG46920 "S100B [Homo sapiens]" 100.00 92 97.80 98.90 3.21e-55 GB AAA03075 "S100 beta protein [Mus musculus domesticus]" 100.00 92 98.90 100.00 6.61e-56 GB AAA42096 "S100 protein [Rattus norvegicus]" 100.00 92 100.00 100.00 2.67e-56 GB AAA60367 "S100 protein beta subunit [Homo sapiens]" 100.00 92 97.80 98.90 3.21e-55 GB AAH01766 "S100 calcium binding protein B [Homo sapiens]" 100.00 92 97.80 98.90 3.21e-55 GB AAH61178 "S100 protein, beta polypeptide, neural [Mus musculus]" 100.00 92 98.90 100.00 6.61e-56 PRF 2003367B "S-100 protein:SUBUNIT=beta" 100.00 92 97.80 98.90 3.21e-55 REF NP_001076199 "protein S100-B [Oryctolagus cuniculus]" 100.00 92 97.80 98.90 3.21e-55 REF NP_001233735 "protein S100-B [Cricetulus griseus]" 100.00 92 97.80 98.90 2.67e-55 REF NP_001247455 "protein S100-B [Macaca mulatta]" 100.00 92 97.80 98.90 2.91e-55 REF NP_001270589 "uncharacterized protein LOC101925200 [Macaca fascicularis]" 100.00 92 97.80 98.90 2.91e-55 REF NP_006263 "protein S100-B [Homo sapiens]" 100.00 92 97.80 98.90 3.21e-55 SP P04271 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 97.80 98.90 3.21e-55 SP P04631 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 100.00 100.00 2.67e-56 SP P50114 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 98.90 100.00 6.61e-56 SP Q6YNR6 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 97.80 98.90 3.21e-55 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 18:14:40 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA N 2 . ? 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 $entity_1 Rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $entity_1 'recombinant technology' . Escherichia coli . 'pET 11a' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'RDC and dynamics solution' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 400 uM [U-15N] $CA 10 mM 'natural abundance' NaCl 25 mM 'natural abundance' 'MES, pH 6.7' 10 mM '[U-99% 2H]' DTT 10 mM 'natural abundance' NaN3 .1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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 processing 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details 'equipped with cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'equipped with cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_IPAP_1 _Saveframe_category NMR_applied_experiment _Experiment_name IPAP _Sample_label $sample_1 save_ save_HNCOCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.7 . pH pressure 1 . atm temperature 310 . K stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_1 $sample_1 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DNH1 2 GLU H 2 GLU N 13.78 ? ? . . 0.8 DNH1 3 LEU H 3 LEU N 28.39 ? ? . . 0.8 DNH1 4 GLU H 4 GLU N 4.87 ? ? . . 0.8 DNH1 5 LYS H 5 LYS N 4.06 ? ? . . 0.8 DNH1 6 ALA H 6 ALA N 24.33 ? ? . . 0.8 DNH1 8 VAL H 8 VAL N 12.98 ? ? . . 0.8 DNH1 9 ALA H 9 ALA N 12.98 ? ? . . 0.8 DNH1 10 LEU H 10 LEU N 22.71 ? ? . . 0.8 DNH1 11 ILE H 11 ILE N 22.71 ? ? . . 0.8 DNH1 12 ASP H 12 ASP N 16.22 ? ? . . 0.8 DNH1 13 VAL H 13 VAL N 20.27 ? ? . . 0.8 DNH1 15 HIS H 15 HIS N 25.14 ? ? . . 0.8 DNH1 16 GLN H 16 GLN N 17.03 ? ? . . 0.8 DNH1 17 TYR H 17 TYR N 24.33 ? ? . . 0.8 DNH1 18 SER H 18 SER N 24.33 ? ? . . 0.8 DNH1 19 GLY H 19 GLY N -8.92 ? ? . . 0.8 DNH1 20 ARG H 20 ARG N -5.68 ? ? . . 0.8 DNH1 21 GLU H 21 GLU N 8.92 ? ? . . 0.8 DNH1 25 HIS H 25 HIS N -14.6 ? ? . . 0.8 DNH1 27 LEU H 27 LEU N 3.41 ? ? . . 0.8 DNH1 28 LYS H 28 LYS N -25.95 ? ? . . 0.8 DNH1 29 LYS H 29 LYS N -21.09 ? ? . . 0.8 DNH1 30 SER H 30 SER N -11.35 ? ? . . 0.8 DNH1 31 GLU H 31 GLU N -22.71 ? ? . . 0.8 DNH1 32 LEU H 32 LEU N -18.65 ? ? . . 0.8 DNH1 33 LYS H 33 LYS N -8.92 ? ? . . 0.8 DNH1 34 GLU H 34 GLU N -12.17 ? ? . . 0.8 DNH1 35 LEU H 35 LEU N -21.9 ? ? . . 0.8 DNH1 38 ASN H 38 ASN N -17.03 ? ? . . 0.8 DNH1 39 GLU H 39 GLU N -20.28 ? ? . . 0.8 DNH1 43 PHE H 43 PHE N -1.62 ? ? . . 0.8 DNH1 51 GLU H 51 GLU N 26.76 ? ? . . 0.8 DNH1 52 VAL H 52 VAL N 2.43 ? ? . . 0.8 DNH1 53 VAL H 53 VAL N 24.32 ? ? . . 0.8 DNH1 55 LYS H 55 LYS N 8.92 ? ? . . 0.8 DNH1 56 VAL H 56 VAL N 12.98 ? ? . . 0.8 DNH1 57 MET H 57 MET N 28.38 ? ? . . 0.8 DNH1 60 LEU H 60 LEU N 25.96 ? ? . . 0.8 DNH1 61 ASP H 61 ASP N 30.82 ? ? . . 0.8 DNH1 62 GLU H 62 GLU N -21.09 ? ? . . 0.8 DNH1 64 GLY H 64 GLY N -17.03 ? ? . . 0.8 DNH1 65 ASP H 65 ASP N 9.73 ? ? . . 0.8 DNH1 66 GLY H 66 GLY N 4.05 ? ? . . 0.8 DNH1 67 GLU H 67 GLU N 3.24 ? ? . . 0.8 DNH1 68 CYS H 68 CYS N -5.68 ? ? . . 0.8 DNH1 69 ASP H 69 ASP N -26.36 ? ? . . 0.8 DNH1 70 PHE H 70 PHE N -3.24 ? ? . . 0.8 DNH1 71 GLN H 71 GLN N -6.49 ? ? . . 0.8 DNH1 72 GLU H 72 GLU N -4.87 ? ? . . 0.8 DNH1 73 PHE H 73 PHE N -4.05 ? ? . . 0.8 DNH1 74 MET H 74 MET N -6.16 ? ? . . 0.8 DNH1 75 ALA H 75 ALA N -4.14 ? ? . . 0.8 DNH1 76 PHE H 76 PHE N -4.05 ? ? . . 0.8 DNH1 77 VAL H 77 VAL N -3.24 ? ? . . 0.8 DNH1 78 SER H 78 SER N -10.54 ? ? . . 0.8 DNH1 79 MET H 79 MET N -3.24 ? ? . . 0.8 DNH1 81 THR H 81 THR N -8.92 ? ? . . 0.8 DNH1 82 THR H 82 THR N -7.3 ? ? . . 0.8 DNH1 83 ALA H 83 ALA N -4.87 ? ? . . 0.8 DNH1 84 CYS H 84 CYS N 2.43 ? ? . . 0.8 DCH 1 SER CA 1 SER HA -12.2 ? ? . . 1.5 DCH 2 GLU CA 2 GLU HA -12.2 ? ? . . 1.5 DCH 4 GLU CA 4 GLU HA -47.5 ? ? . . 1.5 DCH 5 LYS CA 5 LYS HA -1.4 ? ? . . 1.5 DCH 7 MET CA 7 MET HA -13.4 ? ? . . 1.5 DCH 8 VAL CA 8 VAL HA -12.2 ? ? . . 1.5 DCH 11 ILE CA 11 ILE HA -33.9 ? ? . . 1.5 DCH 12 ASP CA 12 ASP HA -8.2 ? ? . . 1.5 DCH 15 HIS CA 15 HIS HA -34.7 ? ? . . 1.5 DCH 16 GLN CA 16 GLN HA -6.8 ? ? . . 1.5 DCH 17 TYR CA 17 TYR HA 9.51 ? ? . . 1.5 DCH 20 ARG CA 20 ARG HA -40.75 ? ? . . 1.5 DCH 24 LYS CA 24 LYS HA 0.3 ? ? . . 1.5 DCH 25 HIS CA 25 HIS HA -8.2 ? ? . . 1.5 DCH 26 LYS CA 26 LYS HA -14 ? ? . . 1.5 DCH 28 LYS CA 28 LYS HA -47.5 ? ? . . 1.5 DCH 29 LYS CA 29 LYS HA 26 ? ? . . 1.5 DCH 30 SER CA 30 SER HA 16.3 ? ? . . 1.5 DCH 31 GLU CA 31 GLU HA -32.6 ? ? . . 1.5 DCH 32 LEU CA 32 LEU HA 35.3 ? ? . . 1.5 DCH 34 GLU CA 34 GLU HA 19 ? ? . . 1.5 DCH 35 LEU CA 35 LEU HA -40 ? ? . . 1.5 DCH 36 ILE CA 36 ILE HA 40.7 ? ? . . 1.5 DCH 37 ASN CA 37 ASN HA 1.4 ? ? . . 1.5 DCH 38 ASN CA 38 ASN HA -15.1 ? ? . . 1.5 DCH 43 PHE CA 43 PHE HA 12.1 ? ? . . 1.5 DCH 50 GLN CA 50 GLN HA 10.9 ? ? . . 1.5 DCH 51 GLU CA 51 GLU HA -10.9 ? ? . . 1.5 DCH 53 VAL CA 53 VAL HA 17.6 ? ? . . 1.5 DCH 54 ASP CA 54 ASP HA 16.3 ? ? . . 1.5 DCH 55 LYS CA 55 LYS HA -49.2 ? ? . . 1.5 DCH 57 MET CA 57 MET HA 16.3 ? ? . . 1.5 DCH 60 LEU CA 60 LEU HA 20.6 ? ? . . 1.5 DCH 61 ASP CA 61 ASP HA -9.51 ? ? . . 1.5 DCH 62 GLU CA 62 GLU HA -4.1 ? ? . . 1.5 DCH 65 ASP CA 65 ASP HA -28.5 ? ? . . 1.5 DCH 67 GLU CA 67 GLU HA 9.5 ? ? . . 1.5 DCH 68 CYS CA 68 CYS HA -28.5 ? ? . . 1.5 DCH 69 ASP CA 69 ASP HA 4.1 ? ? . . 1.5 DCH 70 PHE CA 70 PHE HA -7.5 ? ? . . 1.5 DCH 71 GLN CA 71 GLN HA 9.5 ? ? . . 1.5 DCH 72 GLU CA 72 GLU HA -1.2 ? ? . . 1.5 DCH 75 ALA CA 75 ALA HA 35.3 ? ? . . 1.5 DCH 76 PHE CA 76 PHE HA -16.3 ? ? . . 1.5 DCH 78 SER CA 78 SER HA -10.8 ? ? . . 1.5 DCH 79 MET CA 79 MET HA -5.4 ? ? . . 1.5 DNH2 2 GLU H 2 GLU N 0 ? ? . . 0.4 DNH2 3 LEU H 3 LEU N -0.81 ? ? . . 0.4 DNH2 4 GLU H 4 GLU N -2.43 ? ? . . 0.4 DNH2 5 LYS H 5 LYS N -1.62 ? ? . . 0.4 DNH2 6 ALA H 6 ALA N -1.62 ? ? . . 0.4 DNH2 8 VAL H 8 VAL N -1.62 ? ? . . 0.4 DNH2 9 ALA H 9 ALA N -0.81 ? ? . . 0.4 DNH2 11 ILE H 11 ILE N 0 ? ? . . 0.4 DNH2 12 ASP H 12 ASP N -1.62 ? ? . . 0.4 DNH2 13 VAL H 13 VAL N -2.43 ? ? . . 0.4 DNH2 15 HIS H 15 HIS N -2.43 ? ? . . 0.4 DNH2 16 GLN H 16 GLN N -1.62 ? ? . . 0.4 DNH2 17 TYR H 17 TYR N -2.43 ? ? . . 0.4 DNH2 18 SER H 18 SER N -1.62 ? ? . . 0.4 DNH2 19 GLY H 19 GLY N -0.81 ? ? . . 0.4 DNH2 20 ARG H 20 ARG N 0 ? ? . . 0.4 DNH2 21 GLU H 21 GLU N 1.62 ? ? . . 0.4 DNH2 25 HIS H 25 HIS N 0.81 ? ? . . 0.4 DNH2 27 LEU H 27 LEU N 0.16 ? ? . . 0.4 DNH2 28 LYS H 28 LYS N 0 ? ? . . 0.4 DNH2 29 LYS H 29 LYS N 1.62 ? ? . . 0.4 DNH2 31 GLU H 31 GLU N 2.43 ? ? . . 0.4 DNH2 32 LEU H 32 LEU N 1.62 ? ? . . 0.4 DNH2 33 LYS H 33 LYS N 0.81 ? ? . . 0.4 DNH2 34 GLU H 34 GLU N 0 ? ? . . 0.4 DNH2 35 LEU H 35 LEU N 0.81 ? ? . . 0.4 DNH2 36 ILE H 36 ILE N 2.43 ? ? . . 0.4 DNH2 38 ASN H 38 ASN N 0 ? ? . . 0.4 DNH2 39 GLU H 39 GLU N 2.43 ? ? . . 0.4 DNH2 42 HIS H 42 HIS N -1.62 ? ? . . 0.4 DNH2 44 LEU H 44 LEU N 2.43 ? ? . . 0.4 DNH2 45 GLU H 45 GLU N 0.81 ? ? . . 0.4 DNH2 51 GLU H 51 GLU N -0.81 ? ? . . 0.4 DNH2 52 VAL H 52 VAL N 1.62 ? ? . . 0.4 DNH2 53 VAL H 53 VAL N 0.81 ? ? . . 0.4 DNH2 54 ASP H 54 ASP N -2.43 ? ? . . 0.4 DNH2 55 LYS H 55 LYS N -1.62 ? ? . . 0.4 DNH2 56 VAL H 56 VAL N -2.43 ? ? . . 0.4 DNH2 57 MET H 57 MET N -2.43 ? ? . . 0.4 DNH2 58 GLU H 58 GLU N -3.24 ? ? . . 0.4 DNH2 60 LEU H 60 LEU N 0 ? ? . . 0.4 DNH2 61 ASP H 61 ASP N -1.62 ? ? . . 0.4 DNH2 62 GLU H 62 GLU N 0.81 ? ? . . 0.4 DNH2 63 ASP H 63 ASP N 0.81 ? ? . . 0.4 DNH2 64 GLY H 64 GLY N 1.62 ? ? . . 0.4 DNH2 65 ASP H 65 ASP N -0.81 ? ? . . 0.4 DNH2 66 GLY H 66 GLY N 0 ? ? . . 0.4 DNH2 67 GLU H 67 GLU N -0.81 ? ? . . 0.4 DNH2 68 CYS H 68 CYS N 1.14 ? ? . . 0.4 DNH2 69 ASP H 69 ASP N 0.73 ? ? . . 0.4 DNH2 70 PHE H 70 PHE N 0 ? ? . . 0.4 DNH2 71 GLN H 71 GLN N 0 ? ? . . 0.4 DNH2 72 GLU H 72 GLU N 0.81 ? ? . . 0.4 DNH2 73 PHE H 73 PHE N -0.81 ? ? . . 0.4 DNH2 74 MET H 74 MET N -0.81 ? ? . . 0.4 DNH2 76 PHE H 76 PHE N -1.62 ? ? . . 0.4 DNH2 77 VAL H 77 VAL N -1.62 ? ? . . 0.4 DNH2 78 SER H 78 SER N -0.81 ? ? . . 0.4 DNH2 79 MET H 79 MET N -1.62 ? ? . . 0.4 DNH2 83 ALA H 83 ALA N -0.81 ? ? . . 0.4 DNH2 84 CYS H 84 CYS N 0.81 ? ? . . 0.4 stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.13 _Text_data_format . _Text_data . save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.13 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'entity_1, chain 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 GLU N 0.806 0.046 2 3 LEU N 0.816 0.064 3 4 GLU N 0.785 0.038 4 5 LYS N 0.831 0.064 5 6 ALA N 0.827 0.032 6 7 MET N 0.830 0.155 7 8 VAL N 0.855 0.035 8 9 ALA N 0.819 0.068 9 10 LEU N 0.841 0.035 10 11 ILE N 0.859 0.119 11 12 ASP N 0.847 0.162 12 13 VAL N 0.804 0.075 13 14 PHE N 0.819 0.079 14 15 HIS N 0.826 0.103 15 16 GLN N 0.801 0.061 16 17 TYR N 0.825 0.053 17 18 SER N 0.824 0.081 18 19 GLY N 0.717 0.048 19 20 ARG N 0.785 0.022 20 21 GLU N 0.845 0.023 21 25 HIS N 0.672 0.112 22 26 LYS N 0.786 0.040 23 27 LEU N 0.795 0.050 24 28 LYS N 0.764 0.062 25 29 LYS N 0.698 0.091 26 30 SER N 0.722 0.079 27 31 GLU N 0.783 0.028 28 32 LEU N 0.764 0.030 29 33 LYS N 0.767 0.024 30 34 GLU N 0.758 0.039 31 35 LEU N 0.754 0.029 32 36 ILE N 0.775 0.037 33 37 ASN N 0.775 0.031 34 38 ASN N 0.750 0.029 35 39 GLU N 0.797 0.046 36 40 LEU N 0.820 0.079 37 41 SER N 0.776 0.129 38 42 HIS N 0.744 0.337 39 43 PHE N 0.800 0.169 40 44 LEU N 0.818 0.100 41 45 GLU N 0.847 0.047 42 46 GLU N 0.848 0.068 43 48 LYS N 0.713 0.203 44 49 GLU N 0.869 0.029 45 51 GLU N 0.727 0.059 46 52 VAL N 0.777 0.041 47 53 VAL N 0.809 0.063 48 54 ASP N 0.806 0.032 49 55 LYS N 0.799 0.021 50 56 VAL N 0.817 0.032 51 57 MET N 0.806 0.018 52 58 GLU N 0.821 0.026 53 59 THR N 0.823 0.027 54 60 LEU N 0.823 0.031 55 61 ASP N 0.845 0.038 56 62 GLU N 0.912 0.025 57 63 ASP N 0.790 0.015 58 64 GLY N 0.866 0.013 59 65 ASP N 0.844 0.013 60 66 GLY N 0.816 0.017 61 67 GLU N 0.780 0.013 62 68 CYS N 0.808 0.035 63 69 ASP N 0.752 0.077 64 70 PHE N 0.756 0.053 65 71 GLN N 0.804 0.032 66 72 GLU N 0.778 0.052 67 73 PHE N 0.756 0.042 68 74 MET N 0.768 0.058 69 75 ALA N 0.721 0.093 70 76 PHE N 0.808 0.060 71 77 VAL N 0.752 0.063 72 79 MET N 0.795 0.074 73 83 ALA N 0.779 0.173 74 84 CYS N 0.785 0.193 75 87 PHE N 0.684 0.099 76 88 PHE N 0.666 0.085 77 89 GLU N 0.580 0.108 78 90 HIS N 0.657 0.091 79 91 GLU N 0.654 0.012 stop_ save_ save_heteronuclear_T1_list_2 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'entity_1, chain 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 GLU N 1.086 0.029 2 3 LEU N 1.223 0.064 3 4 GLU N 1.157 0.032 4 5 LYS N 1.143 0.053 5 6 ALA N 1.241 0.030 6 7 MET N 1.327 0.040 7 9 ALA N 1.063 0.056 8 10 LEU N 1.159 0.030 9 11 ILE N 1.195 0.126 10 12 ASP N 0.900 0.149 11 13 VAL N 1.132 0.068 12 14 PHE N 1.144 0.111 13 15 HIS N 1.173 0.132 14 16 GLN N 1.160 0.068 15 17 TYR N 1.235 0.052 16 18 SER N 1.216 0.089 17 19 GLY N 1.021 0.028 18 20 ARG N 1.135 0.015 19 21 GLU N 1.272 0.025 20 25 HIS N 0.927 0.071 21 26 LYS N 1.158 0.033 22 27 LEU N 1.249 0.057 23 28 LYS N 1.123 0.047 24 29 LYS N 0.958 0.040 25 30 SER N 1.026 0.035 26 31 GLU N 1.125 0.015 27 32 LEU N 1.104 0.019 28 33 LYS N 1.145 0.015 29 34 GLU N 1.110 0.023 30 35 LEU N 1.130 0.023 31 36 ILE N 1.103 0.028 32 37 ASN N 1.110 0.020 33 38 ASN N 1.127 0.018 34 39 GLU N 1.171 0.033 35 40 LEU N 1.435 0.079 36 41 SER N 1.102 0.092 37 42 HIS N 0.959 0.211 38 43 PHE N 0.844 0.091 39 44 LEU N 1.053 0.096 40 45 GLU N 1.166 0.053 41 46 GLU N 1.175 0.046 42 48 LYS N 1.040 0.128 43 49 GLU N 1.126 0.020 44 51 GLU N 1.039 0.035 45 52 VAL N 1.221 0.030 46 53 VAL N 1.125 0.044 47 54 ASP N 1.177 0.028 48 55 LYS N 1.171 0.013 49 56 VAL N 1.154 0.027 50 57 MET N 1.156 0.011 51 58 GLU N 1.182 0.020 52 59 THR N 1.162 0.020 53 60 LEU N 1.084 0.022 54 61 ASP N 1.269 0.039 55 62 GLU N 1.392 0.032 56 63 ASP N 1.136 0.010 57 64 GLY N 1.226 0.009 58 65 ASP N 1.241 0.010 59 66 GLY N 1.201 0.013 60 67 GLU N 1.135 0.008 61 68 CYS N 1.234 0.032 62 69 ASP N 1.020 0.054 63 70 PHE N 1.059 0.039 64 71 GLN N 1.127 0.030 65 72 GLU N 1.131 0.045 66 73 PHE N 1.135 0.034 67 74 MET N 1.169 0.059 68 75 ALA N 1.200 0.088 69 76 PHE N 1.181 0.066 70 77 VAL N 1.098 0.048 71 78 SER N 1.270 0.182 72 79 MET N 1.167 0.077 73 83 ALA N 1.230 0.183 74 86 GLU N 1.144 0.177 75 87 PHE N 0.875 0.059 76 88 PHE N 0.887 0.063 77 89 GLU N 0.750 0.056 78 90 HIS N 0.701 0.034 79 91 GLU N 0.695 0.004 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.13 _T2_coherence_type Nx _T2_value_units s _Mol_system_component_name 'entity_1, chain 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 2 GLU N 0.064 0.001 . . 2 3 LEU N 0.064 0.002 . . 3 4 GLU N 0.061 0.001 . . 4 5 LYS N 0.064 0.002 . . 5 6 ALA N 0.061 0.001 . . 6 7 MET N 0.053 0.003 . . 7 8 VAL N 0.062 0.001 . . 8 9 ALA N 0.061 0.002 . . 9 10 LEU N 0.062 0.001 . . 10 11 ILE N 0.060 0.003 . . 11 12 ASP N 0.053 0.004 . . 12 13 VAL N 0.056 0.002 . . 13 14 PHE N 0.055 0.002 . . 14 15 HIS N 0.054 0.003 . . 15 16 GLN N 0.070 0.002 . . 16 17 TYR N 0.068 0.002 . . 17 18 SER N 0.062 0.002 . . 18 19 GLY N 0.069 0.001 . . 19 20 ARG N 0.070 0.001 . . 20 21 GLU N 0.067 0.001 . . 21 25 HIS N 0.061 0.003 . . 22 26 LYS N 0.065 0.001 . . 23 27 LEU N 0.065 0.002 . . 24 28 LYS N 0.073 0.002 . . 25 29 LYS N 0.067 0.002 . . 26 30 SER N 0.068 0.002 . . 27 31 GLU N 0.076 0.001 . . 28 32 LEU N 0.064 0.001 . . 29 33 LYS N 0.064 0.001 . . 30 34 GLU N 0.064 0.001 . . 31 35 LEU N 0.067 0.001 . . 32 36 ILE N 0.071 0.003 . . 33 37 ASN N 0.060 0.001 . . 34 38 ASN N 0.067 0.001 . . 35 39 GLU N 0.069 0.002 . . 36 41 SER N 0.066 0.003 . . 37 42 HIS N 0.054 0.007 . . 38 44 LEU N 0.051 0.002 . . 39 45 GLU N 0.078 0.002 . . 40 46 GLU N 0.069 0.002 . . 41 48 LYS N 0.067 0.007 . . 42 49 GLU N 0.087 0.001 . . 43 51 GLU N 0.064 0.002 . . 44 52 VAL N 0.068 0.001 . . 45 53 VAL N 0.064 0.002 . . 46 54 ASP N 0.063 0.001 . . 47 55 LYS N 0.065 0.001 . . 48 56 VAL N 0.067 0.001 . . 49 57 MET N 0.062 0.001 . . 50 58 GLU N 0.063 0.001 . . 51 59 THR N 0.064 0.001 . . 52 60 LEU N 0.062 0.001 . . 53 61 ASP N 0.062 0.001 . . 54 62 GLU N 0.087 0.002 . . 55 63 ASP N 0.071 0.001 . . 56 64 GLY N 0.078 0.001 . . 57 65 ASP N 0.066 0.001 . . 58 66 GLY N 0.068 0.001 . . 59 67 GLU N 0.066 0.000 . . 60 68 CYS N 0.071 0.001 . . 61 69 ASP N 0.074 0.003 . . 62 70 PHE N 0.066 0.002 . . 63 71 GLN N 0.068 0.001 . . 64 72 GLU N 0.070 0.002 . . 65 73 PHE N 0.065 0.001 . . 66 74 MET N 0.063 0.002 . . 67 75 ALA N 0.072 0.003 . . 68 76 PHE N 0.065 0.002 . . 69 77 VAL N 0.061 0.002 . . 70 78 SER N 0.063 0.006 . . 71 79 MET N 0.062 0.002 . . 72 83 ALA N 0.057 0.003 . . 73 84 CYS N 0.046 0.003 . . 74 85 HIS N 0.096 0.013 . . 75 87 PHE N 0.059 0.002 . . 76 88 PHE N 0.061 0.002 . . 77 89 GLU N 0.095 0.004 . . 78 90 HIS N 0.090 0.003 . . 79 91 GLU N 0.230 0.003 . . stop_ save_ save_heteronuclear_T2_list_2 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T2_coherence_type Nx _T2_value_units s _Mol_system_component_name 'entity_1, chain 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 2 GLU N 0.051 0.002 . . 2 3 LEU N 0.051 0.003 . . 3 4 GLU N 0.049 0.002 . . 4 5 LYS N 0.049 0.002 . . 5 6 ALA N 0.065 0.002 . . 6 7 MET N 0.052 0.001 . . 7 8 VAL N 0.051 0.002 . . 8 9 ALA N 0.053 0.003 . . 9 10 LEU N 0.053 0.002 . . 10 11 ILE N 0.050 0.003 . . 11 12 ASP N 0.038 0.003 . . 12 13 VAL N 0.042 0.002 . . 13 14 PHE N 0.046 0.002 . . 14 15 HIS N 0.044 0.002 . . 15 16 GLN N 0.042 0.001 . . 16 17 TYR N 0.048 0.001 . . 17 18 SER N 0.047 0.002 . . 18 19 GLY N 0.059 0.002 . . 19 20 ARG N 0.048 0.001 . . 20 21 GLU N 0.050 0.001 . . 21 25 HIS N 0.044 0.002 . . 22 26 LYS N 0.050 0.001 . . 23 27 LEU N 0.043 0.001 . . 24 28 LYS N 0.064 0.003 . . 25 29 LYS N 0.043 0.002 . . 26 30 SER N 0.058 0.004 . . 27 31 GLU N 0.067 0.002 . . 28 32 LEU N 0.053 0.001 . . 29 33 LYS N 0.050 0.001 . . 30 34 GLU N 0.051 0.001 . . 31 35 LEU N 0.062 0.002 . . 32 36 ILE N 0.059 0.003 . . 33 37 ASN N 0.047 0.001 . . 34 38 ASN N 0.054 0.001 . . 35 39 GLU N 0.051 0.002 . . 36 40 LEU N 0.051 0.004 . . 37 41 SER N 0.054 0.004 . . 38 42 HIS N 0.041 0.007 . . 39 44 LEU N 0.050 0.005 . . 40 45 GLU N 0.053 0.003 . . 41 46 GLU N 0.035 0.002 . . 42 48 LYS N 0.045 0.007 . . 43 49 GLU N 0.063 0.002 . . 44 51 GLU N 0.048 0.002 . . 45 52 VAL N 0.054 0.002 . . 46 53 VAL N 0.050 0.003 . . 47 54 ASP N 0.045 0.001 . . 48 55 LYS N 0.053 0.001 . . 49 56 VAL N 0.047 0.001 . . 50 57 MET N 0.050 0.001 . . 51 58 GLU N 0.052 0.001 . . 52 59 THR N 0.045 0.001 . . 53 60 LEU N 0.052 0.001 . . 54 61 ASP N 0.052 0.002 . . 55 62 GLU N 0.062 0.002 . . 56 63 ASP N 0.060 0.001 . . 57 64 GLY N 0.059 0.001 . . 58 66 GLY N 0.050 0.001 . . 59 67 GLU N 0.053 0.001 . . 60 68 CYS N 0.069 0.003 . . 61 69 ASP N 0.055 0.003 . . 62 70 PHE N 0.053 0.002 . . 63 71 GLN N 0.055 0.001 . . 64 72 GLU N 0.058 0.002 . . 65 73 PHE N 0.052 0.001 . . 66 74 MET N 0.047 0.001 . . 67 75 ALA N 0.043 0.002 . . 68 76 PHE N 0.046 0.001 . . 69 77 VAL N 0.053 0.002 . . 70 78 SER N 0.042 0.003 . . 71 79 MET N 0.078 0.006 . . 72 80 VAL N 0.051 0.001 . . 73 83 ALA N 0.052 0.007 . . 74 84 CYS N 0.039 0.004 . . 75 87 PHE N 0.046 0.003 . . 76 88 PHE N 0.041 0.002 . . 77 89 GLU N 0.071 0.003 . . 78 90 HIS N 0.069 0.005 . . 79 91 GLU N 0.190 0.003 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label IPAP HNCOCA stop_ loop_ _Sample_label . . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'entity_1, chain 1' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 GLU 0.795 0.007 3 LEU 0.789 0.031 4 GLU 0.804 0.002 5 LYS 0.813 0.035 6 ALA 0.857 0.026 7 MET 0.839 0.020 8 VAL 0.834 0.006 9 ALA 0.833 0.012 10 LEU 0.832 0.001 11 ILE 0.799 0.034 12 ASP 0.797 0.010 13 VAL 0.824 0.010 14 PHE 0.786 0.006 15 HIS 0.838 0.042 16 GLN 0.836 0.002 17 TYR 0.825 0.006 18 SER 0.833 0.020 19 GLY 0.818 0.034 20 ARG 0.842 0.001 21 GLU 0.819 0.006 25 HIS 0.835 0.037 26 LYS 0.844 0.005 27 LEU 0.839 0.013 28 LYS 0.812 0.009 29 LYS 0.817 0.062 30 SER 0.856 0.006 31 GLU 0.811 0.014 32 LEU 0.832 0.014 33 LYS 0.837 0.005 34 GLU 0.798 0.008 35 LEU 0.818 0.018 36 ILE 0.838 0.026 37 ASN 0.820 0.003 38 ASN 0.806 0.018 39 GLU 0.853 0.016 40 LEU 0.837 0.015 41 SER 0.822 0.031 42 HIS 0.789 0.068 43 PHE 0.720 0.050 44 LEU 0.757 0.043 45 GLU 0.654 0.043 46 GLU 0.694 0.043 48 LYS 0.741 0.095 49 GLU 0.565 0.035 51 GLU 0.810 0.014 52 VAL 0.765 0.015 53 VAL 0.773 0.023 54 ASP 0.770 0.022 55 LYS 0.788 0.005 56 VAL 0.775 0.009 57 MET 0.833 0.016 58 GLU 0.805 0.017 59 THR 0.793 0.001 60 LEU 0.788 0.006 61 ASP 0.812 0.014 62 GLU 0.700 0.001 63 ASP 0.796 0.008 64 GLY 0.792 0.001 65 ASP 0.850 0.000 66 GLY 0.813 0.008 67 GLU 0.821 0.011 68 CYS 0.817 0.005 69 ASP 0.840 0.006 70 PHE 0.824 0.024 71 GLN 0.773 0.025 72 GLU 0.704 0.104 73 PHE 0.847 0.030 74 MET 0.807 0.004 75 ALA 0.878 0.031 76 PHE 0.851 0.002 77 VAL 0.814 0.017 78 SER 0.871 0.023 79 MET 0.837 0.015 81 THR 0.820 0.060 82 THR 0.871 0.080 83 ALA 0.692 0.095 84 CYS 0.813 0.067 85 HIS 0.554 0.032 87 PHE 0.699 0.035 88 PHE 0.679 0.023 89 GLU 0.578 0.007 90 HIS 0.359 0.090 91 GLU -0.108 0.131 stop_ save_ save_heteronuclear_noe_list_2 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label IPAP HNCOCA stop_ loop_ _Sample_label . . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name 'entity_1, chain 1' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 GLU 0.892 0.025 3 LEU 0.738 0.051 4 GLU 0.866 0.022 5 LYS 0.852 0.044 6 ALA 0.850 0.023 7 MET 0.903 0.021 9 ALA 0.919 0.041 10 LEU 0.884 0.024 11 ILE 0.924 0.055 12 ASP 0.922 0.089 13 VAL 0.885 0.042 14 PHE 0.875 0.041 15 HIS 0.900 0.050 16 GLN 0.842 0.032 17 TYR 0.790 0.028 18 SER 0.803 0.046 19 GLY 0.852 0.023 20 ARG 0.842 0.015 21 GLU 0.837 0.018 25 HIS 0.818 0.049 26 LYS 0.862 0.020 27 LEU 0.859 0.034 28 LYS 0.761 0.046 29 LYS 0.860 0.047 30 SER 0.847 0.050 31 GLU 0.881 0.017 32 LEU 0.868 0.018 33 LYS 0.876 0.017 34 GLU 0.881 0.023 35 LEU 0.880 0.020 36 ILE 0.881 0.023 37 ASN 0.875 0.018 38 ASN 0.859 0.019 39 GLU 0.880 0.026 41 SER 0.800 0.068 44 LEU 0.833 0.069 45 GLU 0.673 0.076 46 GLU 0.734 0.071 49 GLU 0.516 0.042 51 GLU 0.830 0.042 52 VAL 0.856 0.032 53 VAL 0.846 0.054 54 ASP 0.834 0.023 55 LYS 0.851 0.015 56 VAL 0.776 0.027 57 MET 0.856 0.014 58 GLU 0.854 0.020 59 THR 0.799 0.018 60 LEU 0.829 0.024 61 ASP 0.816 0.030 62 GLU 0.704 0.030 63 ASP 0.826 0.013 64 GLY 0.847 0.010 65 ASP 0.884 0.010 66 GLY 0.881 0.013 67 GLU 0.855 0.011 68 CYS 0.826 0.028 69 ASP 0.943 0.046 70 PHE 0.879 0.029 71 GLN 0.841 0.022 72 GLU 0.851 0.031 73 PHE 0.842 0.027 74 MET 0.875 0.031 75 ALA 0.817 0.041 76 PHE 0.862 0.032 77 VAL 0.882 0.039 79 MET 0.841 0.045 83 ALA 0.882 0.068 84 CYS 0.810 0.103 87 PHE 0.639 0.103 88 PHE 0.707 0.058 89 GLU 0.626 0.060 90 HIS 0.446 0.120 91 GLU 0.198 0.037 stop_ save_