data_18231 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of S100A1 Ca2+ ; _BMRB_accession_number 18231 _BMRB_flat_file_name bmr18231.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 Budzinska Monika . . 2 Ruszczynska-Bartnik 'Katarzyna Ruszczynska-Bartnik' . . 3 Belczyk-Ciesielska Agnieszka . . 4 Bierzynski Andrzej . . 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" 512 "13C chemical shifts" 380 "15N chemical shifts" 91 "T1 relaxation values" 221 "T2 relaxation values" 224 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 18230 'human S100A1 protein modified at cysteine 85 with homocysteine disulfide bond formation in calcium saturated form' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _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 homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S100A1 monomer, 1' $S100A1 'S100A1 monomer, 2' $S100A1 'CALCIUM ION_1' $entity_CA 'CALCIUM ION_2' $entity_CA 'CALCIUM ION_3' $entity_CA 'CALCIUM ION_4' $entity_CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S100A1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100A1_Ca2+ _Molecular_mass 10425.684 _Mol_thiol_state 'all free' _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 18230 S100A1_monomer_1 100.00 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 _Name_common 'CALCIUM ION' _Molecular_mass 40.078 _Details . _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 'E. coli' 562 Bacteria . Escherichia coli 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 'recombinant technology' . . . . pET-30a+ $entity_CA '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 D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' $entity_CA 10 mM 'natural abundance' $S100A1 0.8 mM '[U-99% 13C; U-99% 15N]' TRIS-d11 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 100 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' $entity_CA 10 mM 'natural abundance' $S100A1 0.8 mM '[U-99% 13C; U-99% 15N]' TRIS-d11 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' $entity_CA 10 mM 'natural abundance' $S100A1 0.8 mM '[U-99% 15N]' TRIS-d11 50 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 refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'constraints assignment' 'data analysis' 'structure solution' 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' 'data analysis' stop_ _Details . save_ 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_ ######################### # 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 'Varian NMR System' _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR System' _Field_strength 800 _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_2 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 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_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 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_heteronuclear_NOE_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N heteronuclear NOE' _Sample_label $sample_3 save_ save_2D_1H-15N_heteronuclear_NOE_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N heteronuclear NOE' _Sample_label $sample_3 save_ save_2D_1H-15N_heteronuclear_NOE_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N heteronuclear NOE' _Sample_label $sample_3 save_ save_2D_1H-15N_T1_relaxation_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N T1 relaxation' _Sample_label $sample_3 save_ save_2D_1H-15N_T1_relaxation_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N T1 relaxation' _Sample_label $sample_3 save_ save_2D_1H-15N_T1_relaxation_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N T1 relaxation' _Sample_label $sample_3 save_ save_2D_1H-15N_T2_relaxation_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N T2 relaxation' _Sample_label $sample_3 save_ save_2D_1H-15N_T2_relaxation_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N T2 relaxation' _Sample_label $sample_3 save_ save_2D_1H-15N_T2_relaxation_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N T2 relaxation' _Sample_label $sample_3 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 7.2 . pH pressure 1 . atm temperature 310 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.8 . pH pressure 1 . atm temperature 310 . 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 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.25144953 DSS H 1 'methyl protons' ppm 0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1 DSS N 15 'methyl protons' ppm 0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 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 HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'S100A1 monomer, 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 3.924 0.02 1 2 1 1 GLY HA3 H 3.924 0.02 1 3 1 1 GLY C C 173.641 0.30 1 4 1 1 GLY CA C 43.266 0.30 1 5 2 2 SER HA H 4.750 0.02 1 6 2 2 SER HB2 H 4.047 0.02 2 7 2 2 SER HB3 H 4.703 0.02 2 8 2 2 SER C C 175.229 0.30 1 9 2 2 SER CA C 57.408 0.30 1 10 2 2 SER CB C 64.899 0.30 1 11 3 3 GLU H H 9.436 0.02 1 12 3 3 GLU HA H 4.139 0.02 1 13 3 3 GLU HB2 H 2.205 0.02 2 14 3 3 GLU HB3 H 2.026 0.02 2 15 3 3 GLU HG2 H 2.473 0.02 2 16 3 3 GLU HG3 H 2.340 0.02 2 17 3 3 GLU C C 179.399 0.30 1 18 3 3 GLU CA C 60.358 0.30 1 19 3 3 GLU CB C 29.743 0.30 1 20 3 3 GLU CG C 37.314 0.30 1 21 3 3 GLU N N 123.466 0.30 1 22 4 4 LEU H H 8.891 0.02 1 23 4 4 LEU HA H 4.086 0.02 1 24 4 4 LEU HB2 H 1.732 0.02 2 25 4 4 LEU HB3 H 1.820 0.02 2 26 4 4 LEU HG H 1.736 0.02 1 27 4 4 LEU HD1 H 0.868 0.02 2 28 4 4 LEU HD2 H 0.967 0.02 2 29 4 4 LEU C C 178.531 0.30 1 30 4 4 LEU CA C 58.074 0.30 1 31 4 4 LEU CB C 42.543 0.30 1 32 4 4 LEU CG C 27.277 0.30 1 33 4 4 LEU CD1 C 24.749 0.30 1 34 4 4 LEU CD2 C 24.225 0.30 1 35 4 4 LEU N N 119.878 0.30 1 36 5 5 GLU H H 8.269 0.02 1 37 5 5 GLU HA H 3.998 0.02 1 38 5 5 GLU HB2 H 2.205 0.02 2 39 5 5 GLU HB3 H 2.081 0.02 2 40 5 5 GLU HG2 H 2.233 0.02 2 41 5 5 GLU HG3 H 2.569 0.02 2 42 5 5 GLU C C 179.539 0.30 1 43 5 5 GLU CA C 59.665 0.30 1 44 5 5 GLU CB C 29.301 0.30 1 45 5 5 GLU CG C 36.787 0.30 1 46 5 5 GLU N N 118.960 0.30 1 47 6 6 THR H H 8.316 0.02 1 48 6 6 THR HA H 4.011 0.02 1 49 6 6 THR HB H 4.394 0.02 1 50 6 6 THR HG2 H 1.261 0.02 1 51 6 6 THR C C 176.342 0.30 1 52 6 6 THR CA C 66.450 0.30 1 53 6 6 THR CB C 68.551 0.30 1 54 6 6 THR CG2 C 21.755 0.30 1 55 6 6 THR N N 116.614 0.30 1 56 7 7 ALA H H 8.167 0.02 1 57 7 7 ALA HA H 4.199 0.02 1 58 7 7 ALA HB H 1.612 0.02 1 59 7 7 ALA C C 179.349 0.30 1 60 7 7 ALA CA C 55.638 0.30 1 61 7 7 ALA CB C 17.933 0.30 1 62 7 7 ALA N N 126.118 0.30 1 63 8 8 MET H H 8.248 0.02 1 64 8 8 MET HA H 3.845 0.02 1 65 8 8 MET HB2 H 2.023 0.02 2 66 8 8 MET HB3 H 2.348 0.02 2 67 8 8 MET HG2 H 2.699 0.02 2 68 8 8 MET HG3 H 2.491 0.02 2 69 8 8 MET HE H 1.870 0.02 1 70 8 8 MET CA C 60.931 0.30 1 71 8 8 MET CB C 33.996 0.30 1 72 8 8 MET CG C 31.225 0.30 1 73 8 8 MET CE C 16.641 0.30 1 74 8 8 MET N N 116.740 0.30 1 75 9 9 GLU H H 8.055 0.02 1 76 9 9 GLU HA H 3.996 0.02 1 77 9 9 GLU HB2 H 2.259 0.02 2 78 9 9 GLU HB3 H 2.083 0.02 2 79 9 9 GLU HG2 H 2.602 0.02 2 80 9 9 GLU HG3 H 2.224 0.02 2 81 9 9 GLU C C 178.809 0.30 1 82 9 9 GLU CA C 59.435 0.30 1 83 9 9 GLU CB C 29.191 0.30 1 84 9 9 GLU CG C 37.624 0.30 1 85 9 9 GLU N N 117.751 0.30 1 86 10 10 THR H H 8.395 0.02 1 87 10 10 THR HA H 4.078 0.02 1 88 10 10 THR HB H 4.549 0.02 1 89 10 10 THR HG2 H 1.251 0.02 1 90 10 10 THR C C 175.547 0.30 1 91 10 10 THR CA C 67.240 0.30 1 92 10 10 THR CB C 67.962 0.30 1 93 10 10 THR CG2 C 22.644 0.30 1 94 10 10 THR N N 118.000 0.30 1 95 11 11 LEU H H 8.134 0.02 1 96 11 11 LEU HA H 3.956 0.02 1 97 11 11 LEU HB2 H 1.450 0.02 2 98 11 11 LEU HB3 H 1.457 0.02 2 99 11 11 LEU HG H 2.202 0.02 1 100 11 11 LEU HD1 H 0.758 0.02 2 101 11 11 LEU HD2 H 0.837 0.02 2 102 11 11 LEU C C 180.890 0.30 1 103 11 11 LEU CA C 59.171 0.30 1 104 11 11 LEU CB C 41.857 0.30 1 105 11 11 LEU CG C 27.210 0.30 1 106 11 11 LEU CD1 C 24.201 0.30 1 107 11 11 LEU CD2 C 25.070 0.30 1 108 11 11 LEU N N 119.632 0.30 1 109 12 12 ILE H H 7.751 0.02 1 110 12 12 ILE HA H 3.961 0.02 1 111 12 12 ILE HB H 1.954 0.02 1 112 12 12 ILE HG12 H 0.769 0.02 2 113 12 12 ILE HG13 H 0.768 0.02 2 114 12 12 ILE HG2 H 0.706 0.02 1 115 12 12 ILE HD1 H 0.832 0.02 1 116 12 12 ILE C C 177.898 0.30 1 117 12 12 ILE CA C 65.662 0.30 1 118 12 12 ILE CB C 39.205 0.30 1 119 12 12 ILE CG1 C 30.225 0.30 1 120 12 12 ILE CG2 C 17.433 0.30 1 121 12 12 ILE CD1 C 14.117 0.30 1 122 12 12 ILE N N 119.532 0.30 1 123 13 13 ASN H H 9.012 0.02 1 124 13 13 ASN HA H 4.527 0.02 1 125 13 13 ASN HB2 H 3.015 0.02 2 126 13 13 ASN HB3 H 2.904 0.02 2 127 13 13 ASN HD21 H 7.668 0.02 1 128 13 13 ASN HD22 H 6.915 0.02 1 129 13 13 ASN C C 178.891 0.30 1 130 13 13 ASN CA C 56.446 0.30 1 131 13 13 ASN CB C 37.905 0.30 1 132 13 13 ASN N N 121.617 0.30 1 133 13 13 ASN ND2 N 111.454 0.30 1 134 14 14 VAL H H 8.951 0.02 1 135 14 14 VAL HA H 3.815 0.02 1 136 14 14 VAL HB H 2.142 0.02 1 137 14 14 VAL HG1 H 1.107 0.02 2 138 14 14 VAL HG2 H 1.076 0.02 2 139 14 14 VAL C C 177.122 0.30 1 140 14 14 VAL CA C 66.493 0.30 1 141 14 14 VAL CB C 31.697 0.30 1 142 14 14 VAL CG1 C 23.629 0.30 1 143 14 14 VAL CG2 C 22.253 0.30 1 144 14 14 VAL N N 120.538 0.30 1 145 15 15 PHE H H 6.953 0.02 1 146 15 15 PHE HA H 3.469 0.02 1 147 15 15 PHE HB2 H 2.379 0.02 2 148 15 15 PHE HB3 H 3.002 0.02 2 149 15 15 PHE HD1 H 6.820 0.02 3 150 15 15 PHE HD2 H 6.821 0.02 3 151 15 15 PHE C C 177.288 0.30 1 152 15 15 PHE CA C 62.521 0.30 1 153 15 15 PHE CB C 39.302 0.30 1 154 15 15 PHE CD1 C 131.156 0.30 1 155 15 15 PHE CD2 C 131.156 0.30 1 156 15 15 PHE N N 117.397 0.30 1 157 16 16 HIS H H 7.727 0.02 1 158 16 16 HIS HA H 4.833 0.02 1 159 16 16 HIS HB2 H 2.872 0.02 2 160 16 16 HIS HB3 H 3.114 0.02 2 161 16 16 HIS HD2 H 7.146 0.02 5 162 16 16 HIS C C 177.242 0.30 1 163 16 16 HIS CA C 58.543 0.30 1 164 16 16 HIS CB C 28.626 0.30 1 165 16 16 HIS CD2 C 124.152 0.30 5 166 16 16 HIS N N 115.032 0.30 1 167 17 17 ALA H H 8.070 0.02 1 168 17 17 ALA HA H 4.048 0.02 1 169 17 17 ALA HB H 1.316 0.02 1 170 17 17 ALA C C 178.803 0.30 1 171 17 17 ALA CA C 54.136 0.30 1 172 17 17 ALA CB C 17.630 0.30 1 173 17 17 ALA N N 123.252 0.30 1 174 18 18 HIS H H 7.043 0.02 1 175 18 18 HIS HA H 4.387 0.02 1 176 18 18 HIS HB2 H 2.879 0.02 2 177 18 18 HIS HB3 H 2.498 0.02 2 178 18 18 HIS HD2 H 6.880 0.02 1 179 18 18 HIS C C 175.536 0.30 1 180 18 18 HIS CA C 57.293 0.30 1 181 18 18 HIS CB C 32.390 0.30 1 182 18 18 HIS CD2 C 127.959 0.30 1 183 18 18 HIS N N 113.812 0.30 1 184 19 19 SER H H 8.485 0.02 1 185 19 19 SER HA H 3.669 0.02 1 186 19 19 SER HB2 H 2.117 0.02 2 187 19 19 SER HB3 H 3.060 0.02 2 188 19 19 SER C C 176.740 0.30 1 189 19 19 SER CA C 61.277 0.30 1 190 19 19 SER CB C 61.188 0.30 1 191 19 19 SER N N 113.634 0.30 1 192 20 20 GLY H H 7.710 0.02 1 193 20 20 GLY HA2 H 4.106 0.02 2 194 20 20 GLY HA3 H 3.757 0.02 2 195 20 20 GLY C C 173.486 0.30 1 196 20 20 GLY CA C 45.331 0.30 1 197 20 20 GLY N N 111.572 0.30 1 198 21 21 LYS H H 7.196 0.02 1 199 21 21 LYS HA H 3.919 0.02 1 200 21 21 LYS HB2 H 1.878 0.02 2 201 21 21 LYS HB3 H 2.157 0.02 2 202 21 21 LYS HG2 H 1.445 0.02 2 203 21 21 LYS HG3 H 1.334 0.02 2 204 21 21 LYS HD2 H 1.644 0.02 2 205 21 21 LYS HD3 H 1.806 0.02 2 206 21 21 LYS HE2 H 2.928 0.02 2 207 21 21 LYS HE3 H 2.928 0.02 2 208 21 21 LYS C C 177.124 0.30 1 209 21 21 LYS CA C 59.248 0.30 1 210 21 21 LYS CB C 32.684 0.30 1 211 21 21 LYS CG C 25.081 0.30 1 212 21 21 LYS CD C 29.036 0.30 1 213 21 21 LYS CE C 41.848 0.30 1 214 21 21 LYS N N 122.204 0.30 1 215 22 22 GLU H H 9.363 0.02 1 216 22 22 GLU HA H 4.661 0.02 1 217 22 22 GLU HB2 H 1.813 0.02 2 218 22 22 GLU HB3 H 2.003 0.02 2 219 22 22 GLU HG2 H 2.102 0.02 2 220 22 22 GLU HG3 H 1.894 0.02 2 221 22 22 GLU CA C 54.109 0.30 1 222 22 22 GLU CB C 32.979 0.30 1 223 22 22 GLU CG C 34.840 0.30 1 224 22 22 GLU N N 115.840 0.30 1 225 23 23 GLY HA2 H 3.947 0.02 2 226 23 23 GLY HA3 H 3.685 0.02 2 227 23 23 GLY CA C 45.783 0.30 1 228 25 25 LYS HA H 4.287 0.02 1 229 25 25 LYS HB2 H 1.459 0.02 2 230 25 25 LYS HB3 H 1.393 0.02 2 231 25 25 LYS HG2 H 1.058 0.02 2 232 25 25 LYS HG3 H 1.140 0.02 2 233 25 25 LYS HD2 H 1.522 0.02 1 234 25 25 LYS HD3 H 1.522 0.02 1 235 25 25 LYS HE2 H 2.874 0.02 2 236 25 25 LYS HE3 H 2.874 0.02 2 237 25 25 LYS C C 176.297 0.30 1 238 25 25 LYS CA C 57.921 0.30 1 239 25 25 LYS CB C 31.262 0.30 1 240 25 25 LYS CG C 24.603 0.30 1 241 25 25 LYS CD C 29.053 0.30 1 242 25 25 LYS CE C 41.728 0.30 1 243 26 26 TYR H H 9.377 0.02 1 244 26 26 TYR HA H 4.707 0.02 1 245 26 26 TYR HB2 H 2.967 0.02 2 246 26 26 TYR HB3 H 3.555 0.02 2 247 26 26 TYR HD1 H 7.259 0.02 3 248 26 26 TYR HD2 H 7.219 0.02 3 249 26 26 TYR HE1 H 6.706 0.02 3 250 26 26 TYR HE2 H 6.714 0.02 3 251 26 26 TYR C C 173.587 0.30 1 252 26 26 TYR CA C 56.372 0.30 1 253 26 26 TYR CB C 37.898 0.30 1 254 26 26 TYR CD1 C 132.988 0.30 1 255 26 26 TYR CE1 C 117.982 0.30 1 256 26 26 TYR N N 119.467 0.30 1 257 27 27 LYS H H 7.100 0.02 1 258 27 27 LYS HA H 5.172 0.02 1 259 27 27 LYS HB2 H 1.687 0.02 2 260 27 27 LYS HB3 H 1.545 0.02 2 261 27 27 LYS HG2 H 1.240 0.02 2 262 27 27 LYS HG3 H 1.470 0.02 2 263 27 27 LYS HD2 H 1.472 0.02 2 264 27 27 LYS HD3 H 1.469 0.02 2 265 27 27 LYS HE2 H 3.014 0.02 1 266 27 27 LYS HE3 H 3.014 0.02 1 267 27 27 LYS C C 174.574 0.30 1 268 27 27 LYS CA C 54.975 0.30 1 269 27 27 LYS CB C 38.773 0.30 1 270 27 27 LYS CG C 25.845 0.30 1 271 27 27 LYS CD C 29.992 0.30 1 272 27 27 LYS CE C 41.732 0.30 1 273 27 27 LYS N N 114.770 0.30 1 274 28 28 LEU H H 9.750 0.02 1 275 28 28 LEU HA H 5.182 0.02 1 276 28 28 LEU HB2 H 2.040 0.02 2 277 28 28 LEU HB3 H 1.209 0.02 2 278 28 28 LEU HG H 0.848 0.02 1 279 28 28 LEU HD1 H 0.664 0.02 2 280 28 28 LEU HD2 H 0.136 0.02 2 281 28 28 LEU C C 175.852 0.30 1 282 28 28 LEU CA C 52.895 0.30 1 283 28 28 LEU CB C 42.921 0.30 1 284 28 28 LEU CG C 26.752 0.30 1 285 28 28 LEU CD1 C 27.325 0.30 1 286 28 28 LEU CD2 C 24.165 0.30 1 287 28 28 LEU N N 125.858 0.30 1 288 29 29 SER H H 9.907 0.02 1 289 29 29 SER HA H 4.601 0.02 1 290 29 29 SER HB2 H 4.292 0.02 2 291 29 29 SER HB3 H 4.074 0.02 2 292 29 29 SER C C 174.361 0.30 1 293 29 29 SER CA C 56.315 0.30 1 294 29 29 SER CB C 65.383 0.30 1 295 29 29 SER N N 120.926 0.30 1 296 30 30 LYS H H 8.838 0.02 1 297 30 30 LYS HA H 3.855 0.02 1 298 30 30 LYS HB2 H 1.800 0.02 2 299 30 30 LYS HB3 H 1.806 0.02 2 300 30 30 LYS HG2 H 1.357 0.02 2 301 30 30 LYS HG3 H 1.356 0.02 2 302 30 30 LYS HD2 H 1.705 0.02 2 303 30 30 LYS HD3 H 1.700 0.02 2 304 30 30 LYS HE2 H 2.899 0.02 1 305 30 30 LYS HE3 H 2.899 0.02 1 306 30 30 LYS C C 177.797 0.30 1 307 30 30 LYS CA C 61.167 0.30 1 308 30 30 LYS CB C 32.014 0.30 1 309 30 30 LYS CG C 25.813 0.30 1 310 30 30 LYS CD C 29.286 0.30 1 311 30 30 LYS CE C 41.809 0.30 1 312 30 30 LYS N N 120.263 0.30 1 313 31 31 LYS H H 7.903 0.02 1 314 31 31 LYS HA H 3.922 0.02 1 315 31 31 LYS HB2 H 1.852 0.02 2 316 31 31 LYS HB3 H 1.650 0.02 2 317 31 31 LYS HG2 H 1.446 0.02 2 318 31 31 LYS HG3 H 1.239 0.02 2 319 31 31 LYS HD2 H 1.639 0.02 2 320 31 31 LYS HD3 H 1.634 0.02 2 321 31 31 LYS HE2 H 2.938 0.02 1 322 31 31 LYS HE3 H 2.938 0.02 1 323 31 31 LYS C C 178.651 0.30 1 324 31 31 LYS CA C 59.573 0.30 1 325 31 31 LYS CB C 33.062 0.30 1 326 31 31 LYS CG C 24.955 0.30 1 327 31 31 LYS CD C 29.113 0.30 1 328 31 31 LYS CE C 41.821 0.30 1 329 31 31 LYS N N 118.292 0.30 1 330 32 32 GLU H H 7.501 0.02 1 331 32 32 GLU HA H 3.935 0.02 1 332 32 32 GLU HB2 H 1.920 0.02 2 333 32 32 GLU HB3 H 2.175 0.02 2 334 32 32 GLU HG2 H 2.519 0.02 2 335 32 32 GLU HG3 H 2.393 0.02 2 336 32 32 GLU C C 178.422 0.30 1 337 32 32 GLU CA C 58.811 0.30 1 338 32 32 GLU CB C 31.098 0.30 1 339 32 32 GLU CG C 34.482 0.30 1 340 32 32 GLU N N 119.206 0.30 1 341 33 33 LEU H H 9.062 0.02 1 342 33 33 LEU HA H 3.910 0.02 1 343 33 33 LEU HB2 H 2.028 0.02 2 344 33 33 LEU HB3 H 1.323 0.02 2 345 33 33 LEU HG H 1.494 0.02 1 346 33 33 LEU HD1 H 0.825 0.02 2 347 33 33 LEU HD2 H 0.885 0.02 2 348 33 33 LEU C C 177.573 0.30 1 349 33 33 LEU CA C 57.719 0.30 1 350 33 33 LEU CB C 41.414 0.30 1 351 33 33 LEU CG C 27.050 0.30 1 352 33 33 LEU CD1 C 22.424 0.30 1 353 33 33 LEU CD2 C 26.474 0.30 1 354 33 33 LEU N N 119.285 0.30 1 355 34 34 LYS H H 8.239 0.02 1 356 34 34 LYS HA H 3.659 0.02 1 357 34 34 LYS HB2 H 2.135 0.02 2 358 34 34 LYS HB3 H 1.872 0.02 2 359 34 34 LYS HG2 H 1.307 0.02 2 360 34 34 LYS HG3 H 1.302 0.02 2 361 34 34 LYS HD2 H 1.677 0.02 2 362 34 34 LYS HD3 H 1.682 0.02 2 363 34 34 LYS HE2 H 2.929 0.02 1 364 34 34 LYS HE3 H 2.929 0.02 1 365 34 34 LYS C C 177.325 0.30 1 366 34 34 LYS CA C 60.504 0.30 1 367 34 34 LYS CB C 32.091 0.30 1 368 34 34 LYS CG C 24.883 0.30 1 369 34 34 LYS CD C 29.452 0.30 1 370 34 34 LYS CE C 41.660 0.30 1 371 34 34 LYS N N 119.094 0.30 1 372 35 35 GLU H H 7.734 0.02 1 373 35 35 GLU HA H 3.915 0.02 1 374 35 35 GLU HG2 H 2.556 0.02 2 375 35 35 GLU HG3 H 2.261 0.02 2 376 35 35 GLU C C 178.742 0.30 1 377 35 35 GLU CA C 59.688 0.30 1 378 35 35 GLU CG C 36.669 0.30 1 379 35 35 GLU N N 117.482 0.30 1 380 36 36 LEU H H 8.308 0.02 1 381 36 36 LEU HA H 2.691 0.02 1 382 36 36 LEU HB2 H 1.122 0.02 2 383 36 36 LEU HB3 H 1.703 0.02 2 384 36 36 LEU HG H 1.190 0.02 1 385 36 36 LEU HD1 H 0.659 0.02 2 386 36 36 LEU HD2 H 0.718 0.02 2 387 36 36 LEU C C 178.503 0.30 1 388 36 36 LEU CA C 59.670 0.30 1 389 36 36 LEU CB C 42.096 0.30 1 390 36 36 LEU CG C 28.183 0.30 1 391 36 36 LEU CD1 C 24.100 0.30 1 392 36 36 LEU CD2 C 27.490 0.30 1 393 36 36 LEU N N 124.601 0.30 1 394 37 37 LEU H H 8.663 0.02 1 395 37 37 LEU HA H 3.733 0.02 1 396 37 37 LEU HB2 H 1.293 0.02 2 397 37 37 LEU HB3 H 1.962 0.02 2 398 37 37 LEU HG H 1.640 0.02 1 399 37 37 LEU HD1 H 0.686 0.02 2 400 37 37 LEU HD2 H 0.810 0.02 2 401 37 37 LEU C C 178.529 0.30 1 402 37 37 LEU CA C 58.215 0.30 1 403 37 37 LEU CB C 41.772 0.30 1 404 37 37 LEU CG C 26.902 0.30 1 405 37 37 LEU CD1 C 22.575 0.30 1 406 37 37 LEU CD2 C 26.305 0.30 1 407 37 37 LEU N N 118.901 0.30 1 408 38 38 GLN H H 8.499 0.02 1 409 38 38 GLN HA H 3.991 0.02 1 410 38 38 GLN HB2 H 2.000 0.02 2 411 38 38 GLN HB3 H 2.163 0.02 2 412 38 38 GLN HG2 H 2.343 0.02 2 413 38 38 GLN HG3 H 2.505 0.02 2 414 38 38 GLN HE21 H 6.794 0.02 1 415 38 38 GLN HE22 H 7.338 0.02 1 416 38 38 GLN C C 177.534 0.30 1 417 38 38 GLN CA C 58.447 0.30 1 418 38 38 GLN CB C 29.052 0.30 1 419 38 38 GLN CG C 34.474 0.30 1 420 38 38 GLN N N 114.582 0.30 1 421 38 38 GLN NE2 N 110.878 0.30 1 422 39 39 THR H H 7.847 0.02 1 423 39 39 THR HA H 4.252 0.02 1 424 39 39 THR HB H 4.230 0.02 1 425 39 39 THR HG2 H 1.419 0.02 1 426 39 39 THR CA C 64.858 0.30 1 427 39 39 THR CB C 69.870 0.30 1 428 39 39 THR CG2 C 21.573 0.30 1 429 39 39 THR N N 110.337 0.30 1 430 41 41 LEU HA H 5.012 0.02 1 431 41 41 LEU HB2 H 1.827 0.02 2 432 41 41 LEU HB3 H 1.651 0.02 2 433 41 41 LEU HG H 1.385 0.02 1 434 41 41 LEU HD1 H 0.794 0.02 2 435 41 41 LEU HD2 H 0.561 0.02 2 436 41 41 LEU C C 176.802 0.30 1 437 41 41 LEU CA C 52.712 0.30 1 438 41 41 LEU CB C 43.652 0.30 1 439 41 41 LEU CG C 26.627 0.30 1 440 41 41 LEU CD1 C 23.901 0.30 1 441 41 41 LEU CD2 C 25.834 0.30 1 442 42 42 SER H H 8.246 0.02 1 443 42 42 SER HA H 4.062 0.02 1 444 42 42 SER HB2 H 4.016 0.02 2 445 42 42 SER HB3 H 3.959 0.02 2 446 42 42 SER C C 176.537 0.30 1 447 42 42 SER CA C 61.572 0.30 1 448 42 42 SER CB C 62.766 0.30 1 449 42 42 SER N N 116.528 0.30 1 450 43 43 GLY H H 8.856 0.02 1 451 43 43 GLY HA2 H 3.890 0.02 2 452 43 43 GLY HA3 H 3.889 0.02 2 453 43 43 GLY C C 175.539 0.30 1 454 43 43 GLY CA C 46.140 0.30 1 455 43 43 GLY N N 111.367 0.30 1 456 44 44 PHE H H 7.936 0.02 1 457 44 44 PHE HA H 4.368 0.02 1 458 44 44 PHE HB2 H 3.199 0.02 2 459 44 44 PHE HB3 H 3.129 0.02 2 460 44 44 PHE HD1 H 7.154 0.02 1 461 44 44 PHE HD2 H 7.154 0.02 1 462 44 44 PHE C C 176.886 0.30 1 463 44 44 PHE CA C 59.926 0.30 1 464 44 44 PHE CB C 39.812 0.30 1 465 44 44 PHE CD1 C 131.515 0.30 1 466 44 44 PHE N N 122.106 0.30 1 467 45 45 LEU H H 8.154 0.02 1 468 45 45 LEU HA H 3.941 0.02 1 469 45 45 LEU HB2 H 1.605 0.02 2 470 45 45 LEU HB3 H 1.584 0.02 2 471 45 45 LEU HD1 H 0.835 0.02 2 472 45 45 LEU HD2 H 0.802 0.02 2 473 45 45 LEU C C 178.129 0.30 1 474 45 45 LEU CA C 56.244 0.30 1 475 45 45 LEU CB C 41.976 0.30 1 476 45 45 LEU CD1 C 24.880 0.30 1 477 45 45 LEU CD2 C 24.186 0.30 1 478 45 45 LEU N N 119.395 0.30 1 479 46 46 ASP H H 8.291 0.02 1 480 46 46 ASP HA H 4.401 0.02 1 481 46 46 ASP HB2 H 2.627 0.02 2 482 46 46 ASP HB3 H 2.639 0.02 2 483 46 46 ASP C C 176.755 0.30 1 484 46 46 ASP CA C 55.384 0.30 1 485 46 46 ASP CB C 40.816 0.30 1 486 46 46 ASP N N 119.860 0.30 1 487 47 47 ALA H H 7.637 0.02 1 488 47 47 ALA HA H 4.160 0.02 1 489 47 47 ALA HB H 1.355 0.02 1 490 47 47 ALA C C 177.700 0.30 1 491 47 47 ALA CA C 52.952 0.30 1 492 47 47 ALA CB C 18.625 0.30 1 493 47 47 ALA N N 121.052 0.30 1 494 48 48 GLN H H 7.663 0.02 1 495 48 48 GLN HA H 4.140 0.02 1 496 48 48 GLN HB2 H 1.920 0.02 2 497 48 48 GLN HB3 H 2.072 0.02 2 498 48 48 GLN HG2 H 2.269 0.02 2 499 48 48 GLN HG3 H 2.269 0.02 2 500 48 48 GLN HE21 H 7.387 0.02 5 501 48 48 GLN HE22 H 6.741 0.02 5 502 48 48 GLN CA C 55.379 0.30 1 503 48 48 GLN CB C 28.485 0.30 1 504 48 48 GLN CG C 32.909 0.30 1 505 48 48 GLN N N 116.370 0.30 1 506 48 48 GLN NE2 N 111.447 0.30 5 507 49 49 LYS HA H 4.129 0.02 1 508 49 49 LYS HB2 H 1.799 0.02 2 509 49 49 LYS HB3 H 1.743 0.02 2 510 49 49 LYS HG2 H 1.333 0.02 2 511 49 49 LYS HG3 H 1.392 0.02 2 512 49 49 LYS HD2 H 1.613 0.02 1 513 49 49 LYS HE2 H 2.947 0.02 2 514 49 49 LYS HE3 H 2.947 0.02 2 515 49 49 LYS C C 175.924 0.30 1 516 49 49 LYS CA C 56.702 0.30 1 517 49 49 LYS CB C 32.263 0.30 1 518 49 49 LYS CG C 24.482 0.30 1 519 49 49 LYS CD C 28.804 0.30 1 520 49 49 LYS CE C 41.571 0.30 1 521 50 50 ASP H H 7.969 0.02 1 522 50 50 ASP HA H 4.618 0.02 1 523 50 50 ASP HB2 H 2.494 0.02 2 524 50 50 ASP HB3 H 2.622 0.02 2 525 50 50 ASP C C 176.379 0.30 1 526 50 50 ASP CA C 53.845 0.30 1 527 50 50 ASP CB C 42.034 0.30 1 528 50 50 ASP N N 118.572 0.30 1 529 51 51 VAL H H 8.225 0.02 1 530 51 51 VAL HA H 3.970 0.02 1 531 51 51 VAL HB H 2.103 0.02 1 532 51 51 VAL HG1 H 0.931 0.02 1 533 51 51 VAL C C 176.124 0.30 1 534 51 51 VAL CA C 63.600 0.30 1 535 51 51 VAL CB C 32.217 0.30 1 536 51 51 VAL CG1 C 20.478 0.30 1 537 51 51 VAL N N 121.056 0.30 1 538 52 52 ASP H H 8.427 0.02 1 539 52 52 ASP HA H 4.778 0.02 1 540 52 52 ASP HB2 H 2.825 0.02 2 541 52 52 ASP HB3 H 2.577 0.02 2 542 52 52 ASP C C 176.362 0.30 1 543 52 52 ASP CA C 53.692 0.30 1 544 52 52 ASP CB C 40.418 0.30 1 545 52 52 ASP N N 120.958 0.30 1 546 53 53 ALA H H 7.757 0.02 1 547 53 53 ALA HA H 3.937 0.02 1 548 53 53 ALA HB H 1.420 0.02 1 549 53 53 ALA C C 179.199 0.30 1 550 53 53 ALA CA C 55.251 0.30 1 551 53 53 ALA CB C 19.255 0.30 1 552 53 53 ALA N N 123.449 0.30 1 553 54 54 VAL H H 8.281 0.02 1 554 54 54 VAL HA H 3.458 0.02 1 555 54 54 VAL HB H 2.094 0.02 1 556 54 54 VAL HG1 H 0.985 0.02 2 557 54 54 VAL HG2 H 0.885 0.02 2 558 54 54 VAL C C 176.334 0.30 1 559 54 54 VAL CA C 66.280 0.30 1 560 54 54 VAL CB C 30.787 0.30 1 561 54 54 VAL CG1 C 23.280 0.30 1 562 54 54 VAL CG2 C 21.522 0.30 1 563 54 54 VAL N N 116.105 0.30 1 564 55 55 ASP H H 7.673 0.02 1 565 55 55 ASP HA H 4.165 0.02 1 566 55 55 ASP HB2 H 2.687 0.02 2 567 55 55 ASP HB3 H 2.567 0.02 2 568 55 55 ASP C C 178.319 0.30 1 569 55 55 ASP CA C 57.613 0.30 1 570 55 55 ASP CB C 40.796 0.30 1 571 55 55 ASP N N 120.466 0.30 1 572 56 56 LYS H H 7.633 0.02 1 573 56 56 LYS HA H 3.974 0.02 1 574 56 56 LYS HB2 H 1.883 0.02 2 575 56 56 LYS HB3 H 1.872 0.02 2 576 56 56 LYS HG2 H 1.443 0.02 2 577 56 56 LYS HG3 H 1.513 0.02 2 578 56 56 LYS HD2 H 1.649 0.02 2 579 56 56 LYS HD3 H 1.643 0.02 2 580 56 56 LYS HE2 H 2.954 0.02 1 581 56 56 LYS HE3 H 2.954 0.02 1 582 56 56 LYS C C 178.703 0.30 1 583 56 56 LYS CA C 58.834 0.30 1 584 56 56 LYS CB C 32.291 0.30 1 585 56 56 LYS CG C 25.374 0.30 1 586 56 56 LYS CD C 29.026 0.30 1 587 56 56 LYS CE C 41.527 0.30 1 588 56 56 LYS N N 119.011 0.30 1 589 57 57 VAL H H 7.920 0.02 1 590 57 57 VAL HA H 3.727 0.02 1 591 57 57 VAL HB H 2.072 0.02 1 592 57 57 VAL HG1 H 1.051 0.02 2 593 57 57 VAL HG2 H 0.985 0.02 2 594 57 57 VAL C C 177.546 0.30 1 595 57 57 VAL CA C 65.957 0.30 1 596 57 57 VAL CB C 31.633 0.30 1 597 57 57 VAL CG1 C 22.418 0.30 1 598 57 57 VAL CG2 C 22.100 0.30 1 599 57 57 VAL N N 119.756 0.30 1 600 58 58 MET H H 8.426 0.02 1 601 58 58 MET HA H 3.948 0.02 1 602 58 58 MET HB2 H 2.170 0.02 2 603 58 58 MET HB3 H 1.908 0.02 2 604 58 58 MET HG2 H 2.504 0.02 2 605 58 58 MET HG3 H 2.376 0.02 2 606 58 58 MET HE H 1.908 0.02 1 607 58 58 MET C C 176.937 0.30 1 608 58 58 MET CA C 58.661 0.30 1 609 58 58 MET CB C 31.503 0.30 1 610 58 58 MET CG C 32.315 0.30 1 611 58 58 MET CE C 17.758 0.30 1 612 58 58 MET N N 118.541 0.30 1 613 59 59 LYS H H 7.623 0.02 1 614 59 59 LYS HA H 3.915 0.02 1 615 59 59 LYS HB2 H 1.870 0.02 1 616 59 59 LYS HB3 H 1.870 0.02 1 617 59 59 LYS HG2 H 1.548 0.02 2 618 59 59 LYS HG3 H 1.470 0.02 2 619 59 59 LYS HD2 H 1.596 0.02 2 620 59 59 LYS HD3 H 1.643 0.02 2 621 59 59 LYS C C 178.797 0.30 1 622 59 59 LYS CA C 58.784 0.30 1 623 59 59 LYS CB C 32.326 0.30 1 624 59 59 LYS CG C 25.643 0.30 1 625 59 59 LYS CD C 29.227 0.30 1 626 59 59 LYS N N 116.084 0.30 1 627 60 60 GLU H H 7.584 0.02 1 628 60 60 GLU HA H 4.042 0.02 1 629 60 60 GLU HB2 H 2.093 0.02 2 630 60 60 GLU HB3 H 2.121 0.02 2 631 60 60 GLU HG2 H 2.225 0.02 2 632 60 60 GLU HG3 H 2.345 0.02 2 633 60 60 GLU C C 178.130 0.30 1 634 60 60 GLU CA C 58.238 0.30 1 635 60 60 GLU CB C 29.798 0.30 1 636 60 60 GLU CG C 36.129 0.30 1 637 60 60 GLU N N 117.101 0.30 1 638 61 61 LEU H H 8.041 0.02 1 639 61 61 LEU HA H 4.361 0.02 1 640 61 61 LEU HB2 H 1.737 0.02 2 641 61 61 LEU HB3 H 1.376 0.02 2 642 61 61 LEU HG H 2.054 0.02 1 643 61 61 LEU HD1 H 0.847 0.02 2 644 61 61 LEU HD2 H 0.847 0.02 2 645 61 61 LEU C C 178.840 0.30 1 646 61 61 LEU CA C 55.411 0.30 1 647 61 61 LEU CB C 43.882 0.30 1 648 61 61 LEU CG C 26.384 0.30 1 649 61 61 LEU CD2 C 22.303 0.30 1 650 61 61 LEU N N 116.051 0.30 1 651 62 62 ASP H H 8.000 0.02 1 652 62 62 ASP HA H 4.700 0.02 1 653 62 62 ASP HB2 H 2.828 0.02 2 654 62 62 ASP HB3 H 2.389 0.02 2 655 62 62 ASP C C 176.520 0.30 1 656 62 62 ASP CA C 53.515 0.30 1 657 62 62 ASP CB C 38.996 0.30 1 658 62 62 ASP N N 116.843 0.30 1 659 63 63 GLU H H 8.347 0.02 1 660 63 63 GLU HA H 4.048 0.02 1 661 63 63 GLU HB2 H 2.114 0.02 2 662 63 63 GLU HB3 H 2.113 0.02 2 663 63 63 GLU HG2 H 2.379 0.02 2 664 63 63 GLU HG3 H 2.263 0.02 2 665 63 63 GLU C C 177.453 0.30 1 666 63 63 GLU CA C 58.520 0.30 1 667 63 63 GLU CB C 30.494 0.30 1 668 63 63 GLU CG C 36.150 0.30 1 669 63 63 GLU N N 129.185 0.30 1 670 64 64 ASN H H 7.978 0.02 1 671 64 64 ASN HA H 4.740 0.02 1 672 64 64 ASN HB2 H 3.252 0.02 2 673 64 64 ASN HB3 H 2.905 0.02 2 674 64 64 ASN HD21 H 7.881 0.02 1 675 64 64 ASN HD22 H 6.633 0.02 1 676 64 64 ASN C C 176.408 0.30 1 677 64 64 ASN CA C 51.901 0.30 1 678 64 64 ASN CB C 37.149 0.30 1 679 64 64 ASN N N 112.618 0.30 1 680 64 64 ASN ND2 N 113.682 0.30 1 681 65 65 GLY H H 7.543 0.02 1 682 65 65 GLY HA2 H 3.850 0.02 1 683 65 65 GLY HA3 H 3.850 0.02 1 684 65 65 GLY C C 174.875 0.30 1 685 65 65 GLY CA C 47.452 0.30 1 686 65 65 GLY N N 109.111 0.30 1 687 66 66 ASP H H 8.111 0.02 1 688 66 66 ASP HA H 4.547 0.02 1 689 66 66 ASP HB2 H 3.134 0.02 2 690 66 66 ASP HB3 H 2.458 0.02 2 691 66 66 ASP C C 177.275 0.30 1 692 66 66 ASP CA C 53.338 0.30 1 693 66 66 ASP CB C 40.221 0.30 1 694 66 66 ASP N N 119.151 0.30 1 695 67 67 GLY H H 10.267 0.02 1 696 67 67 GLY HA2 H 3.443 0.02 2 697 67 67 GLY HA3 H 4.069 0.02 2 698 67 67 GLY C C 172.520 0.30 1 699 67 67 GLY CA C 45.508 0.30 1 700 67 67 GLY N N 113.254 0.30 1 701 68 68 GLU H H 7.714 0.02 1 702 68 68 GLU HA H 4.810 0.02 1 703 68 68 GLU HB2 H 2.015 0.02 2 704 68 68 GLU HB3 H 1.357 0.02 2 705 68 68 GLU HG2 H 2.009 0.02 2 706 68 68 GLU HG3 H 2.011 0.02 2 707 68 68 GLU C C 175.151 0.30 1 708 68 68 GLU CA C 54.529 0.30 1 709 68 68 GLU CB C 36.032 0.30 1 710 68 68 GLU CG C 37.389 0.30 1 711 68 68 GLU N N 116.975 0.30 1 712 69 69 VAL H H 9.389 0.02 1 713 69 69 VAL HA H 5.249 0.02 1 714 69 69 VAL HB H 2.164 0.02 1 715 69 69 VAL HG1 H 1.168 0.02 2 716 69 69 VAL HG2 H 0.944 0.02 2 717 69 69 VAL C C 175.901 0.30 1 718 69 69 VAL CA C 61.129 0.30 1 719 69 69 VAL CB C 33.923 0.30 1 720 69 69 VAL CG1 C 22.343 0.30 1 721 69 69 VAL CG2 C 23.307 0.30 1 722 69 69 VAL N N 125.146 0.30 1 723 70 70 ASP H H 9.109 0.02 1 724 70 70 ASP HA H 5.161 0.02 1 725 70 70 ASP HB2 H 3.415 0.02 2 726 70 70 ASP HB3 H 2.640 0.02 2 727 70 70 ASP C C 174.952 0.30 1 728 70 70 ASP CA C 52.421 0.30 1 729 70 70 ASP CB C 41.620 0.30 1 730 70 70 ASP N N 129.202 0.30 1 731 71 71 PHE H H 8.934 0.02 1 732 71 71 PHE HA H 2.924 0.02 1 733 71 71 PHE HB2 H 2.636 0.02 2 734 71 71 PHE HB3 H 2.519 0.02 2 735 71 71 PHE HD1 H 6.264 0.02 1 736 71 71 PHE HD2 H 6.264 0.02 1 737 71 71 PHE HE1 H 7.037 0.02 1 738 71 71 PHE HE2 H 7.037 0.02 1 739 71 71 PHE C C 176.522 0.30 1 740 71 71 PHE CA C 63.464 0.30 1 741 71 71 PHE CB C 39.280 0.30 1 742 71 71 PHE CD1 C 131.643 0.30 1 743 71 71 PHE CD2 C 131.643 0.30 1 744 71 71 PHE CE1 C 130.428 0.30 1 745 71 71 PHE CE2 C 130.428 0.30 1 746 71 71 PHE N N 118.298 0.30 1 747 72 72 GLN H H 7.997 0.02 1 748 72 72 GLN HA H 3.694 0.02 1 749 72 72 GLN HB2 H 2.180 0.02 2 750 72 72 GLN HB3 H 2.180 0.02 2 751 72 72 GLN HG2 H 2.370 0.02 2 752 72 72 GLN HG3 H 2.465 0.02 2 753 72 72 GLN HE21 H 6.813 0.02 5 754 72 72 GLN HE22 H 6.420 0.02 5 755 72 72 GLN C C 178.083 0.30 1 756 72 72 GLN CA C 59.604 0.30 1 757 72 72 GLN CB C 28.151 0.30 1 758 72 72 GLN CG C 34.882 0.30 1 759 72 72 GLN N N 116.762 0.30 1 760 72 72 GLN NE2 N 112.686 0.30 5 761 73 73 GLU H H 8.289 0.02 1 762 73 73 GLU HA H 3.996 0.02 1 763 73 73 GLU HG2 H 2.578 0.02 2 764 73 73 GLU HG3 H 2.230 0.02 2 765 73 73 GLU C C 178.561 0.30 1 766 73 73 GLU CA C 58.511 0.30 1 767 73 73 GLU CG C 37.169 0.30 1 768 73 73 GLU N N 120.146 0.30 1 769 74 74 TYR H H 8.324 0.02 1 770 74 74 TYR HA H 4.101 0.02 1 771 74 74 TYR HB2 H 3.000 0.02 2 772 74 74 TYR HB3 H 2.903 0.02 2 773 74 74 TYR HD1 H 5.569 0.02 1 774 74 74 TYR HD2 H 5.569 0.02 1 775 74 74 TYR HE1 H 6.458 0.02 3 776 74 74 TYR HE2 H 6.462 0.02 3 777 74 74 TYR C C 176.364 0.30 1 778 74 74 TYR CA C 59.459 0.30 1 779 74 74 TYR CB C 37.993 0.30 1 780 74 74 TYR CD1 C 131.515 0.30 1 781 74 74 TYR CD2 C 131.515 0.30 1 782 74 74 TYR CE1 C 118.047 0.30 1 783 74 74 TYR CE2 C 118.047 0.30 1 784 74 74 TYR N N 121.506 0.30 1 785 75 75 VAL H H 8.068 0.02 1 786 75 75 VAL HA H 2.873 0.02 1 787 75 75 VAL HB H 1.755 0.02 1 788 75 75 VAL HG1 H 0.707 0.02 2 789 75 75 VAL HG2 H 0.496 0.02 2 790 75 75 VAL C C 176.555 0.30 1 791 75 75 VAL CA C 66.362 0.30 1 792 75 75 VAL CB C 30.587 0.30 1 793 75 75 VAL CG1 C 22.011 0.30 1 794 75 75 VAL CG2 C 24.298 0.30 1 795 75 75 VAL N N 120.653 0.30 1 796 76 76 VAL H H 7.119 0.02 1 797 76 76 VAL HA H 3.420 0.02 1 798 76 76 VAL HB H 2.269 0.02 1 799 76 76 VAL HG1 H 1.050 0.02 2 800 76 76 VAL HG2 H 0.857 0.02 2 801 76 76 VAL C C 178.699 0.30 1 802 76 76 VAL CA C 66.823 0.30 1 803 76 76 VAL CB C 31.135 0.30 1 804 76 76 VAL CG1 C 22.610 0.30 1 805 76 76 VAL CG2 C 20.918 0.30 1 806 76 76 VAL N N 120.118 0.30 1 807 77 77 LEU H H 6.865 0.02 1 808 77 77 LEU HA H 4.030 0.02 1 809 77 77 LEU HB2 H 1.586 0.02 2 810 77 77 LEU HB3 H 2.090 0.02 2 811 77 77 LEU HG H 1.161 0.02 1 812 77 77 LEU HD1 H 0.849 0.02 2 813 77 77 LEU HD2 H 0.606 0.02 2 814 77 77 LEU C C 177.341 0.30 1 815 77 77 LEU CA C 57.656 0.30 1 816 77 77 LEU CB C 40.358 0.30 1 817 77 77 LEU CG C 26.964 0.30 1 818 77 77 LEU CD1 C 22.131 0.30 1 819 77 77 LEU CD2 C 24.878 0.30 1 820 77 77 LEU N N 120.709 0.30 1 821 78 78 VAL H H 7.539 0.02 1 822 78 78 VAL HA H 3.140 0.02 1 823 78 78 VAL HB H 1.600 0.02 1 824 78 78 VAL HG1 H 0.285 0.02 2 825 78 78 VAL HG2 H 0.664 0.02 2 826 78 78 VAL C C 179.122 0.30 1 827 78 78 VAL CA C 66.805 0.30 1 828 78 78 VAL CB C 31.610 0.30 1 829 78 78 VAL CG1 C 21.900 0.30 1 830 78 78 VAL CG2 C 21.001 0.30 1 831 78 78 VAL N N 116.839 0.30 1 832 79 79 ALA H H 8.926 0.02 1 833 79 79 ALA HA H 3.692 0.02 1 834 79 79 ALA HB H 1.240 0.02 1 835 79 79 ALA C C 178.181 0.30 1 836 79 79 ALA CA C 55.988 0.30 1 837 79 79 ALA CB C 17.877 0.30 1 838 79 79 ALA N N 124.419 0.30 1 839 80 80 ALA H H 7.760 0.02 1 840 80 80 ALA HA H 4.065 0.02 1 841 80 80 ALA HB H 1.476 0.02 1 842 80 80 ALA C C 181.807 0.30 1 843 80 80 ALA CA C 55.257 0.30 1 844 80 80 ALA CB C 17.974 0.30 1 845 80 80 ALA N N 120.223 0.30 1 846 81 81 LEU H H 8.542 0.02 1 847 81 81 LEU HA H 4.037 0.02 1 848 81 81 LEU HB2 H 1.794 0.02 2 849 81 81 LEU HB3 H 1.230 0.02 2 850 81 81 LEU HG H 1.674 0.02 1 851 81 81 LEU HD1 H 0.404 0.02 2 852 81 81 LEU HD2 H 0.566 0.02 2 853 81 81 LEU C C 179.255 0.30 1 854 81 81 LEU CA C 57.464 0.30 1 855 81 81 LEU CB C 41.674 0.30 1 856 81 81 LEU CG C 26.385 0.30 1 857 81 81 LEU CD1 C 26.022 0.30 1 858 81 81 LEU CD2 C 21.874 0.30 1 859 81 81 LEU N N 119.090 0.30 1 860 82 82 THR H H 8.421 0.02 1 861 82 82 THR HA H 3.814 0.02 1 862 82 82 THR HB H 4.331 0.02 1 863 82 82 THR HG2 H 1.404 0.02 1 864 82 82 THR C C 176.529 0.30 1 865 82 82 THR CA C 68.534 0.30 1 866 82 82 THR CB C 67.758 0.30 1 867 82 82 THR CG2 C 22.218 0.30 1 868 82 82 THR N N 119.585 0.30 1 869 83 83 VAL H H 8.041 0.02 1 870 83 83 VAL HA H 3.715 0.02 1 871 83 83 VAL HB H 2.232 0.02 1 872 83 83 VAL HG1 H 1.180 0.02 2 873 83 83 VAL HG2 H 1.031 0.02 2 874 83 83 VAL C C 177.733 0.30 1 875 83 83 VAL CA C 67.233 0.30 1 876 83 83 VAL CB C 31.891 0.30 1 877 83 83 VAL CG1 C 23.800 0.30 1 878 83 83 VAL CG2 C 21.346 0.30 1 879 83 83 VAL N N 121.755 0.30 1 880 84 84 ALA H H 7.835 0.02 1 881 84 84 ALA HA H 4.144 0.02 1 882 84 84 ALA HB H 1.510 0.02 1 883 84 84 ALA C C 179.688 0.30 1 884 84 84 ALA CA C 55.170 0.30 1 885 84 84 ALA CB C 17.994 0.30 1 886 84 84 ALA N N 121.367 0.30 1 887 85 85 CYS H H 8.285 0.02 1 888 85 85 CYS HA H 4.175 0.02 1 889 85 85 CYS HB2 H 2.955 0.02 2 890 85 85 CYS HB3 H 3.128 0.02 2 891 85 85 CYS CA C 62.529 0.30 1 892 85 85 CYS CB C 26.749 0.30 1 893 85 85 CYS N N 117.627 0.30 1 894 86 86 ASN HA H 4.240 0.02 1 895 86 86 ASN HB2 H 2.530 0.02 2 896 86 86 ASN HB3 H 1.847 0.02 2 897 86 86 ASN HD21 H 7.474 0.02 5 898 86 86 ASN HD22 H 6.800 0.02 5 899 86 86 ASN C C 176.032 0.30 1 900 86 86 ASN CA C 57.288 0.30 1 901 86 86 ASN CB C 39.696 0.30 1 902 86 86 ASN ND2 N 111.594 0.30 5 903 87 87 ASN H H 8.147 0.02 1 904 87 87 ASN HA H 4.408 0.02 1 905 87 87 ASN HB2 H 2.792 0.02 2 906 87 87 ASN HB3 H 2.730 0.02 2 907 87 87 ASN C C 176.349 0.30 1 908 87 87 ASN CA C 55.038 0.30 1 909 87 87 ASN CB C 37.802 0.30 1 910 87 87 ASN N N 117.394 0.30 1 911 88 88 PHE H H 7.853 0.02 1 912 88 88 PHE HA H 4.278 0.02 1 913 88 88 PHE HB2 H 2.972 0.02 2 914 88 88 PHE HB3 H 2.972 0.02 2 915 88 88 PHE HD1 H 6.965 0.02 3 916 88 88 PHE HD2 H 6.965 0.02 3 917 88 88 PHE HE1 H 7.200 0.02 1 918 88 88 PHE HE2 H 7.200 0.02 1 919 88 88 PHE C C 176.549 0.30 1 920 88 88 PHE CA C 59.648 0.30 1 921 88 88 PHE CB C 39.169 0.30 1 922 88 88 PHE CD1 C 131.483 0.30 1 923 88 88 PHE CE1 C 131.225 0.30 1 924 88 88 PHE N N 118.702 0.30 1 925 89 89 PHE H H 7.898 0.02 1 926 89 89 PHE HA H 4.288 0.02 1 927 89 89 PHE HB2 H 2.932 0.02 2 928 89 89 PHE HB3 H 2.732 0.02 2 929 89 89 PHE HD1 H 6.934 0.02 3 930 89 89 PHE HD2 H 6.934 0.02 3 931 89 89 PHE HE1 H 7.199 0.02 3 932 89 89 PHE HE2 H 7.199 0.02 3 933 89 89 PHE C C 176.361 0.30 1 934 89 89 PHE CA C 59.648 0.30 1 935 89 89 PHE CB C 39.733 0.30 1 936 89 89 PHE CD1 C 131.515 0.30 1 937 89 89 PHE CE1 C 129.586 0.30 1 938 89 89 PHE N N 118.515 0.30 1 939 90 90 TRP H H 7.773 0.02 1 940 90 90 TRP HA H 4.485 0.02 1 941 90 90 TRP HB2 H 3.157 0.02 2 942 90 90 TRP HB3 H 3.088 0.02 2 943 90 90 TRP HD1 H 7.136 0.02 1 944 90 90 TRP HE1 H 9.621 0.02 1 945 90 90 TRP HE3 H 7.566 0.02 1 946 90 90 TRP HZ2 H 7.135 0.02 1 947 90 90 TRP HZ3 H 7.115 0.02 1 948 90 90 TRP C C 176.429 0.30 1 949 90 90 TRP CA C 57.646 0.30 1 950 90 90 TRP CB C 29.497 0.30 1 951 90 90 TRP CD1 C 127.632 0.30 1 952 90 90 TRP CE2 C 137.815 0.30 1 953 90 90 TRP CE3 C 120.827 0.30 1 954 90 90 TRP CZ2 C 114.318 0.30 1 955 90 90 TRP CZ3 C 121.776 0.30 1 956 90 90 TRP N N 118.964 0.30 1 957 90 90 TRP NE1 N 128.527 0.30 1 958 91 91 GLU H H 7.818 0.02 1 959 91 91 GLU HA H 4.152 0.02 1 960 91 91 GLU HB2 H 1.942 0.02 2 961 91 91 GLU HB3 H 1.876 0.02 2 962 91 91 GLU HG2 H 2.148 0.02 2 963 91 91 GLU HG3 H 2.145 0.02 2 964 91 91 GLU CA C 57.127 0.30 1 965 91 91 GLU CB C 29.875 0.30 1 966 91 91 GLU CG C 36.103 0.30 1 967 91 91 GLU N N 120.275 0.30 1 968 92 92 ASN HA H 4.669 0.02 1 969 92 92 ASN HB2 H 2.696 0.02 2 970 92 92 ASN HB3 H 2.510 0.02 2 971 92 92 ASN HD21 H 7.260 0.02 1 972 92 92 ASN HD22 H 6.645 0.02 1 973 92 92 ASN C C 173.973 0.30 1 974 92 92 ASN CA C 53.151 0.30 1 975 92 92 ASN CB C 39.209 0.30 1 976 92 92 ASN ND2 N 113.158 0.30 1 977 93 93 SER H H 7.638 0.02 1 978 93 93 SER HA H 4.184 0.02 1 979 93 93 SER HB2 H 3.753 0.02 2 980 93 93 SER HB3 H 3.754 0.02 2 981 93 93 SER CA C 59.980 0.30 1 982 93 93 SER CB C 64.870 0.30 1 983 93 93 SER N N 121.270 0.30 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 138 '141,456,457,459,610,611,613,686,687,689,815,816,817' stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 400 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'S100A1 monomer, 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 2.611 0.327 2 4 LEU N 2.362 0.092 3 6 THR N 2.449 0.114 4 7 ALA N 2.343 0.096 5 8 MET N 2.359 0.110 6 9 GLU N 2.433 0.083 7 10 THR N 2.184 0.082 8 13 ASN N 2.475 0.129 9 14 VAL N 2.342 0.077 10 15 PHE N 2.439 0.079 11 16 HIS N 2.270 0.091 12 17 ALA N 2.359 0.086 13 18 HIS N 2.312 0.063 14 19 SER N 2.222 0.081 15 20 GLY N 2.662 0.090 16 21 LYS N 2.329 0.095 17 22 GLU N 2.242 0.050 18 26 TYR N 2.551 0.154 19 27 LYS N 2.399 0.074 20 28 LEU N 2.419 0.118 21 29 SER N 2.541 0.057 22 30 LYS N 2.625 0.093 23 31 LYS N 2.620 0.106 24 32 GLU N 2.476 0.099 25 33 LEU N 2.554 0.113 26 34 LYS N 2.405 0.144 27 35 GLU N 2.402 0.096 28 36 LEU N 2.550 0.106 29 37 LEU N 2.471 0.125 30 38 GLN N 2.355 0.118 31 39 THR N 2.423 0.023 32 40 GLU N 2.565 0.089 33 44 PHE N 2.628 0.141 34 50 ASP N 2.466 0.067 35 52 ASP N 2.694 0.101 36 53 ALA N 2.762 0.073 37 55 ASP N 2.383 0.071 38 56 LYS N 2.515 0.075 39 57 VAL N 2.251 0.068 40 58 MET N 2.302 0.090 41 59 LYS N 2.325 0.111 42 60 GLU N 2.395 0.102 43 61 LEU N 2.264 0.048 44 63 GLU N 2.193 0.064 45 64 ASN N 2.437 0.039 46 65 GLY N 2.270 0.072 47 67 GLY N 2.294 0.075 48 68 GLU N 2.348 0.088 49 69 VAL N 2.554 0.055 50 70 ASP N 2.570 0.064 51 71 PHE N 2.437 0.075 52 72 GLN N 2.247 0.125 53 73 GLU N 2.404 0.074 54 74 TYR N 2.316 0.075 55 75 VAL N 2.490 0.087 56 76 VAL N 2.296 0.066 57 77 LEU N 2.407 0.074 58 78 VAL N 2.344 0.097 59 79 ALA N 2.355 0.116 60 80 ALA N 2.313 0.086 61 81 LEU N 2.477 0.074 62 82 THR N 2.468 0.091 63 83 VAL N 2.413 0.094 64 84 ALA N 2.392 0.044 65 85 CYS N 2.491 0.092 66 87 ASN N 2.768 0.160 67 89 PHE N 2.460 0.070 68 90 TRP N 2.386 0.130 69 93 SER N 1.805 0.047 stop_ save_ save_heteronuclear_T1_list_2 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'S100A1 monomer, 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 2.070 0.213 2 4 LEU N 1.456 0.049 3 6 THR N 1.449 0.047 4 7 ALA N 1.561 0.046 5 8 MET N 1.612 0.022 6 9 GLU N 1.636 0.041 7 10 THR N 1.456 0.026 8 11 LEU N 1.526 0.029 9 12 ILE N 1.507 0.071 10 13 ASN N 1.621 0.078 11 14 VAL N 1.567 0.057 12 15 PHE N 1.561 0.027 13 16 HIS N 1.572 0.065 14 17 ALA N 1.581 0.028 15 18 HIS N 1.513 0.013 16 19 SER N 1.475 0.025 17 20 GLY N 1.788 0.081 18 21 LYS N 1.574 0.017 19 22 GLU N 1.483 0.027 20 26 TYR N 1.698 0.051 21 27 LYS N 1.515 0.020 22 28 LEU N 1.624 0.065 23 29 SER N 1.845 0.069 24 30 LYS N 1.707 0.038 25 31 LYS N 1.664 0.022 26 32 GLU N 1.738 0.050 27 33 LEU N 1.664 0.025 28 34 LYS N 1.599 0.023 29 35 GLU N 1.689 0.016 30 36 LEU N 1.658 0.037 31 37 LEU N 1.626 0.024 32 38 GLN N 1.586 0.033 33 39 THR N 1.649 0.049 34 40 GLU N 1.595 0.063 35 44 PHE N 1.705 0.043 36 45 LEU N 1.622 0.037 37 47 ALA N 1.754 0.095 38 50 ASP N 1.487 0.040 39 51 VAL N 1.718 0.154 40 52 ASP N 1.391 0.090 41 53 ALA N 1.734 0.044 42 54 VAL N 1.540 0.130 43 55 ASP N 1.633 0.022 44 56 LYS N 1.688 0.022 45 57 VAL N 1.534 0.025 46 58 MET N 1.595 0.016 47 59 LYS N 1.595 0.007 48 60 GLU N 1.540 0.016 49 61 LEU N 1.496 0.025 50 63 GLU N 1.527 0.018 51 64 ASN N 1.600 0.031 52 65 GLY N 1.545 0.028 53 66 ASP N 1.569 0.028 54 67 GLY N 1.586 0.031 55 68 GLU N 1.565 0.019 56 69 VAL N 1.517 0.033 57 70 ASP N 1.713 0.045 58 71 PHE N 1.625 0.048 59 72 GLN N 1.523 0.024 60 73 GLU N 1.684 0.032 61 74 TYR N 1.597 0.053 62 75 VAL N 1.705 0.043 63 76 VAL N 1.667 0.033 64 77 LEU N 1.686 0.045 65 78 VAL N 1.697 0.044 66 79 ALA N 1.739 0.050 67 80 ALA N 1.595 0.038 68 81 LEU N 1.675 0.041 69 82 THR N 1.743 0.038 70 83 VAL N 1.661 0.070 71 84 ALA N 1.610 0.035 72 85 CYS N 1.603 0.029 73 87 ASN N 2.136 0.171 74 89 PHE N 1.728 0.026 75 90 TRP N 1.710 0.046 76 93 SER N 1.059 0.012 stop_ save_ save_heteronuclear_T1_list_3 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'S100A1 monomer, 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 1.241 0.047 2 4 LEU N 1.083 0.025 3 6 THR N 1.081 0.036 4 7 ALA N 1.017 0.028 5 8 MET N 1.089 0.018 6 9 GLU N 1.054 0.028 7 10 THR N 1.027 0.021 8 11 LEU N 1.037 0.011 9 12 ILE N 0.972 0.018 10 13 ASN N 1.024 0.034 11 14 VAL N 1.054 0.037 12 15 PHE N 1.036 0.022 13 16 HIS N 1.035 0.018 14 17 ALA N 1.067 0.026 15 18 HIS N 0.958 0.018 16 19 SER N 1.010 0.030 17 20 GLY N 1.300 0.043 18 21 LYS N 1.055 0.020 19 22 GLU N 1.036 0.026 20 26 TYR N 1.157 0.033 21 27 LYS N 1.073 0.025 22 28 LEU N 1.059 0.024 23 29 SER N 1.184 0.041 24 30 LYS N 1.231 0.033 25 31 LYS N 1.237 0.030 26 32 GLU N 1.191 0.039 27 33 LEU N 1.104 0.026 28 34 LYS N 1.117 0.015 29 35 GLU N 1.140 0.022 30 36 LEU N 1.131 0.022 31 37 LEU N 1.196 0.021 32 38 GLN N 1.081 0.021 33 39 THR N 1.180 0.040 34 40 GLU N 1.116 0.029 35 44 PHE N 1.299 0.017 36 45 LEU N 1.226 0.030 37 47 ALA N 1.285 0.048 38 50 ASP N 1.388 0.050 39 51 VAL N 1.381 0.055 40 52 ASP N 1.494 0.064 41 53 ALA N 1.299 0.034 42 54 VAL N 1.183 0.024 43 55 ASP N 1.138 0.039 44 56 LYS N 1.210 0.017 45 57 VAL N 1.041 0.022 46 58 MET N 1.054 0.020 47 59 LYS N 1.066 0.009 48 60 GLU N 1.046 0.010 49 61 LEU N 0.961 0.020 50 63 GLU N 0.967 0.013 51 64 ASN N 1.145 0.019 52 65 GLY N 1.051 0.029 53 66 ASP N 1.053 0.027 54 67 GLY N 1.059 0.010 55 68 GLU N 1.086 0.018 56 69 VAL N 1.013 0.027 57 70 ASP N 1.144 0.025 58 71 PHE N 1.140 0.019 59 72 GLN N 1.024 0.013 60 73 GLU N 1.135 0.025 61 74 TYR N 1.116 0.023 62 75 VAL N 1.149 0.016 63 76 VAL N 1.093 0.010 64 77 LEU N 1.041 0.024 65 78 VAL N 1.087 0.019 66 79 ALA N 1.130 0.017 67 80 ALA N 1.052 0.013 68 81 LEU N 1.105 0.010 69 82 THR N 1.118 0.031 70 83 VAL N 1.134 0.039 71 84 ALA N 1.102 0.023 72 85 CYS N 1.126 0.017 73 87 ASN N 1.376 0.075 74 89 PHE N 1.233 0.041 75 90 TRP N 1.331 0.045 76 93 SER N 1.119 0.038 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 400 _T2_coherence_type Nxy _T2_value_units s _Mol_system_component_name 'S100A1 monomer, 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 12.300 1.124 . . 2 4 LEU N 12.129 0.457 . . 3 6 THR N 12.002 0.264 . . 4 7 ALA N 12.547 0.291 . . 5 8 MET N 10.268 0.145 . . 6 9 GLU N 12.487 0.346 . . 7 10 THR N 12.183 0.144 . . 8 11 LEU N 12.934 0.335 . . 9 12 ILE N 13.176 0.399 . . 10 13 ASN N 15.120 0.238 . . 11 14 VAL N 12.326 0.484 . . 12 15 PHE N 13.899 0.398 . . 13 16 HIS N 13.724 0.190 . . 14 17 ALA N 12.747 0.248 . . 15 18 HIS N 13.317 0.331 . . 16 19 SER N 11.833 0.419 . . 17 20 GLY N 14.093 0.713 . . 18 21 LYS N 11.344 0.267 . . 19 22 GLU N 11.230 0.170 . . 20 26 TYR N 11.756 0.169 . . 21 27 LYS N 11.657 0.167 . . 22 28 LEU N 11.754 0.212 . . 23 29 SER N 11.607 0.560 . . 24 30 LYS N 11.506 0.382 . . 25 31 LYS N 11.914 0.191 . . 26 32 GLU N 11.263 0.369 . . 27 33 LEU N 11.599 0.264 . . 28 34 LYS N 12.259 0.272 . . 29 35 GLU N 11.414 0.218 . . 30 36 LEU N 11.612 0.290 . . 31 37 LEU N 11.625 0.228 . . 32 38 GLN N 11.229 0.346 . . 33 39 THR N 10.487 0.363 . . 34 40 GLU N 11.490 0.401 . . 35 44 PHE N 10.723 0.411 . . 36 47 ALA N 11.406 0.392 . . 37 50 ASP N 8.058 0.258 . . 38 51 VAL N 10.080 0.908 . . 39 52 ASP N 9.255 0.186 . . 40 53 ALA N 10.502 0.116 . . 41 54 VAL N 11.310 0.292 . . 42 55 ASP N 11.321 0.258 . . 43 56 LYS N 10.915 0.214 . . 44 57 VAL N 11.417 0.154 . . 45 58 MET N 12.151 0.085 . . 46 59 LYS N 11.294 0.082 . . 47 60 GLU N 11.127 0.102 . . 48 61 LEU N 11.823 0.335 . . 49 63 GLU N 9.809 0.352 . . 50 64 ASN N 10.548 0.177 . . 51 65 GLY N 10.573 0.204 . . 52 67 GLY N 11.411 0.162 . . 53 68 GLU N 11.587 0.166 . . 54 69 VAL N 11.174 0.230 . . 55 70 ASP N 10.650 0.284 . . 56 71 PHE N 11.339 0.467 . . 57 72 GLN N 10.974 0.133 . . 58 73 GLU N 11.400 0.342 . . 59 74 TYR N 11.357 0.323 . . 60 75 VAL N 12.223 0.323 . . 61 76 VAL N 11.954 0.163 . . 62 77 LEU N 11.225 0.278 . . 63 78 VAL N 11.888 0.180 . . 64 79 ALA N 11.633 0.220 . . 65 80 ALA N 11.837 0.194 . . 66 81 LEU N 11.866 0.310 . . 67 82 THR N 12.412 0.404 . . 68 83 VAL N 11.944 0.218 . . 69 84 ALA N 10.819 0.153 . . 70 85 CYS N 11.989 0.339 . . 71 87 ASN N 10.687 0.452 . . 72 89 PHE N 10.922 0.127 . . 73 90 TRP N 10.031 0.187 . . 74 93 SER N 3.359 0.030 . . stop_ save_ save_heteronuclear_T2_list_2 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type Nxy _T2_value_units s _Mol_system_component_name 'S100A1 monomer, 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 4 LEU N 12.794 0.277 . . 2 6 THR N 12.004 0.324 . . 3 7 ALA N 12.716 0.223 . . 4 8 MET N 11.172 0.164 . . 5 9 GLU N 13.417 0.255 . . 6 10 THR N 12.823 0.224 . . 7 11 LEU N 13.406 0.253 . . 8 12 ILE N 12.904 0.474 . . 9 13 ASN N 16.751 0.337 . . 10 14 VAL N 13.731 0.362 . . 11 15 PHE N 15.289 0.218 . . 12 16 HIS N 15.658 0.437 . . 13 17 ALA N 13.035 0.177 . . 14 18 HIS N 14.093 0.376 . . 15 19 SER N 11.780 0.216 . . 16 20 GLY N 14.575 0.530 . . 17 21 LYS N 11.976 0.097 . . 18 22 GLU N 11.539 0.201 . . 19 26 TYR N 12.686 0.300 . . 20 27 LYS N 12.317 0.184 . . 21 28 LEU N 12.202 0.274 . . 22 29 SER N 11.106 0.286 . . 23 30 LYS N 12.363 0.263 . . 24 31 LYS N 12.606 0.155 . . 25 32 GLU N 12.997 0.259 . . 26 33 LEU N 12.585 0.217 . . 27 34 LYS N 12.478 0.108 . . 28 35 GLU N 11.965 0.072 . . 29 36 LEU N 12.980 0.271 . . 30 37 LEU N 12.135 0.162 . . 31 38 GLN N 11.707 0.276 . . 32 39 THR N 11.418 0.326 . . 33 40 GLU N 12.174 0.270 . . 34 44 PHE N 12.942 0.588 . . 35 45 LEU N 17.864 2.381 . . 36 47 ALA N 10.160 0.393 . . 37 50 ASP N 8.474 0.170 . . 38 51 VAL N 10.892 1.023 . . 39 52 ASP N 10.591 0.670 . . 40 53 ALA N 10.780 0.227 . . 41 54 VAL N 11.688 0.441 . . 42 55 ASP N 11.977 0.148 . . 43 56 LYS N 11.930 0.169 . . 44 57 VAL N 12.452 0.269 . . 45 58 MET N 12.825 0.134 . . 46 59 LYS N 11.796 0.132 . . 47 60 GLU N 11.942 0.154 . . 48 61 LEU N 12.713 0.465 . . 49 63 GLU N 10.717 0.209 . . 50 64 ASN N 10.942 0.119 . . 51 65 GLY N 11.453 0.191 . . 52 66 ASP N 12.533 0.285 . . 53 67 GLY N 12.110 0.150 . . 54 68 GLU N 12.192 0.073 . . 55 69 VAL N 11.389 0.182 . . 56 70 ASP N 11.111 0.315 . . 57 71 PHE N 12.118 0.240 . . 58 72 GLN N 11.607 0.116 . . 59 73 GLU N 12.130 0.261 . . 60 74 TYR N 11.694 0.244 . . 61 75 VAL N 12.570 0.166 . . 62 76 VAL N 12.219 0.174 . . 63 77 LEU N 12.472 0.233 . . 64 78 VAL N 12.649 0.300 . . 65 79 ALA N 12.082 0.292 . . 66 80 ALA N 12.137 0.215 . . 67 81 LEU N 13.391 0.302 . . 68 82 THR N 13.224 0.468 . . 69 83 VAL N 12.551 0.264 . . 70 84 ALA N 12.207 0.234 . . 71 85 CYS N 12.993 0.270 . . 72 89 PHE N 11.847 0.268 . . 73 90 TRP N 10.650 0.263 . . 74 93 SER N 3.157 0.040 . . stop_ save_ save_heteronuclear_T2_list_3 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T2_coherence_type Nxy _T2_value_units s _Mol_system_component_name 'S100A1 monomer, 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 14.753 0.738 . . 2 4 LEU N 15.352 0.225 . . 3 6 THR N 14.622 0.418 . . 4 7 ALA N 15.541 0.434 . . 5 8 MET N 13.285 0.202 . . 6 9 GLU N 15.546 0.419 . . 7 10 THR N 15.003 0.138 . . 8 11 LEU N 16.848 0.528 . . 9 12 ILE N 16.355 0.520 . . 10 13 ASN N 22.763 0.375 . . 11 14 VAL N 16.496 0.152 . . 12 15 PHE N 19.297 0.430 . . 13 16 HIS N 19.770 0.661 . . 14 17 ALA N 16.843 0.252 . . 15 18 HIS N 16.690 0.579 . . 16 19 SER N 14.671 0.320 . . 17 20 GLY N 16.298 1.197 . . 18 21 LYS N 14.496 0.253 . . 19 22 GLU N 14.164 0.096 . . 20 26 TYR N 14.714 0.315 . . 21 27 LYS N 14.378 0.059 . . 22 28 LEU N 13.979 0.342 . . 23 29 SER N 13.133 0.356 . . 24 30 LYS N 14.304 0.233 . . 25 31 LYS N 15.541 0.390 . . 26 32 GLU N 15.796 0.244 . . 27 33 LEU N 15.310 0.249 . . 28 34 LYS N 14.387 0.214 . . 29 35 GLU N 13.690 0.111 . . 30 36 LEU N 16.511 0.321 . . 31 37 LEU N 14.874 0.374 . . 32 38 GLN N 14.373 0.288 . . 33 39 THR N 14.014 0.214 . . 34 40 GLU N 14.218 0.327 . . 35 44 PHE N 14.285 0.441 . . 36 45 LEU N 13.745 0.177 . . 37 47 ALA N 13.086 0.193 . . 38 50 ASP N 9.426 0.077 . . 39 51 VAL N 13.191 0.510 . . 40 52 ASP N 11.891 0.487 . . 41 53 ALA N 13.215 0.165 . . 42 54 VAL N 13.254 0.387 . . 43 55 ASP N 14.281 0.253 . . 44 56 LYS N 13.967 0.043 . . 45 57 VAL N 14.196 0.275 . . 46 58 MET N 14.574 0.249 . . 47 59 LYS N 13.490 0.186 . . 48 60 GLU N 13.475 0.074 . . 49 61 LEU N 14.341 0.325 . . 50 63 GLU N 12.173 0.150 . . 51 64 ASN N 12.735 0.098 . . 52 65 GLY N 13.892 0.145 . . 53 66 ASP N 15.303 0.169 . . 54 67 GLY N 14.242 0.156 . . 55 68 GLU N 13.632 0.140 . . 56 69 VAL N 13.322 0.376 . . 57 70 ASP N 13.860 0.195 . . 58 71 PHE N 14.082 0.324 . . 59 72 GLN N 13.700 0.272 . . 60 73 GLU N 13.479 0.240 . . 61 74 TYR N 13.814 0.225 . . 62 75 VAL N 15.479 0.302 . . 63 76 VAL N 14.227 0.105 . . 64 77 LEU N 14.513 0.220 . . 65 78 VAL N 14.325 0.312 . . 66 79 ALA N 14.852 0.161 . . 67 80 ALA N 14.703 0.181 . . 68 81 LEU N 15.448 0.221 . . 69 82 THR N 15.025 0.204 . . 70 83 VAL N 15.784 0.686 . . 71 84 ALA N 14.528 0.305 . . 72 85 CYS N 15.254 0.288 . . 73 87 ASN N 12.485 0.318 . . 74 89 PHE N 14.273 0.114 . . 75 90 TRP N 12.912 0.216 . . 76 93 SER N 3.832 0.073 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N heteronuclear NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 400 _Mol_system_component_name 'S100A1 monomer, 1' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 1.0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 4 LEU 0.708 0.219 6 THR 0.624 0.188 7 ALA 0.719 0.251 8 MET 0.614 0.131 9 GLU 0.609 0.244 10 THR 0.650 0.195 11 LEU 0.755 0.242 14 VAL 0.548 0.251 15 PHE 0.656 0.193 17 ALA 0.635 0.168 18 HIS 0.807 0.224 19 SER 0.668 0.177 20 GLY 0.614 0.180 21 LYS 0.624 0.165 22 GLU 0.712 0.175 26 TYR 0.634 0.210 27 LYS 0.893 0.220 30 LYS 0.602 0.199 31 LYS 0.671 0.107 33 LEU 0.608 0.183 34 LYS 0.643 0.129 35 GLU 0.742 0.206 36 LEU 0.866 0.259 37 LEU 0.770 0.194 38 GLN 0.727 0.225 39 THR 0.659 0.223 40 GLU 0.669 0.226 47 ALA 0.600 0.240 50 ASP 0.298 0.124 53 ALA 0.425 0.154 55 ASP 0.623 0.147 56 LYS 0.634 0.153 57 VAL 0.709 0.219 58 MET 0.612 0.132 59 LYS 0.665 0.122 60 GLU 0.619 0.182 61 LEU 0.613 0.208 63 GLU 0.579 0.148 64 ASN 0.707 0.134 65 GLY 0.725 0.148 67 GLY 0.700 0.189 68 GLU 0.749 0.133 69 VAL 0.458 0.201 71 PHE 0.769 0.246 72 GLN 0.702 0.133 73 GLU 0.623 0.211 74 TYR 0.605 0.200 75 VAL 0.565 0.214 76 VAL 0.800 0.222 77 LEU 0.705 0.218 78 VAL 0.575 0.224 79 ALA 0.678 0.271 80 ALA 0.645 0.170 81 LEU 0.663 0.199 82 THR 0.729 0.225 84 ALA 0.743 0.188 85 CYS 0.840 0.281 89 PHE 0.555 0.160 90 TRP 0.468 0.174 stop_ save_ save_heteronuclear_noe_list_2 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N heteronuclear NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'S100A1 monomer, 1' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 1.0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 4 LEU 0.523 0.170 6 THR 0.684 0.274 7 ALA 0.613 0.203 8 MET 0.627 0.151 9 GLU 0.554 0.319 10 THR 0.761 0.219 11 LEU 0.548 0.208 12 ILE 0.536 0.245 13 ASN 0.536 0.309 14 VAL 0.729 0.358 15 PHE 0.970 0.305 16 HIS 0.374 0.205 17 ALA 0.672 0.202 18 HIS 0.780 0.176 19 SER 0.799 0.190 20 GLY 0.652 0.157 21 LYS 0.674 0.124 22 GLU 0.657 0.106 26 TYR 0.647 0.219 27 LYS 0.667 0.124 28 LEU 0.621 0.210 29 SER 0.748 0.271 30 LYS 0.754 0.157 31 LYS 0.707 0.108 32 GLU 0.769 0.178 33 LEU 0.662 0.159 34 LYS 0.882 0.157 35 GLU 0.868 0.154 36 LEU 0.988 0.233 37 LEU 0.723 0.252 38 GLN 0.559 0.212 39 THR 0.790 0.227 40 GLU 0.609 0.244 44 PHE 0.761 0.396 47 ALA 0.395 0.212 50 ASP 0.417 0.150 51 VAL 0.282 0.294 52 ASP 0.360 0.256 53 ALA 0.658 0.158 54 VAL 0.612 0.238 55 ASP 0.478 0.214 56 LYS 0.747 0.127 57 VAL 0.597 0.175 58 MET 0.644 0.139 59 LYS 0.740 0.121 60 GLU 0.662 0.179 61 LEU 0.578 0.191 63 GLU 0.634 0.150 64 ASN 0.736 0.108 65 GLY 0.853 0.108 66 ASP 0.757 0.096 67 GLY 0.658 0.132 68 GLU 0.756 0.100 69 VAL 0.960 0.302 70 ASP 0.560 0.185 71 PHE 0.968 0.342 72 GLN 0.719 0.128 73 GLU 0.672 0.202 74 TYR 0.725 0.224 75 VAL 0.654 0.228 76 VAL 0.573 0.223 77 LEU 0.464 0.207 78 VAL 0.449 0.197 80 ALA 0.433 0.187 81 LEU 0.648 0.260 84 ALA 0.407 0.216 85 CYS 0.641 0.315 stop_ save_ save_heteronuclear_noe_list_3 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N heteronuclear NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _Mol_system_component_name 'S100A1 monomer, 1' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 1.0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 GLU 0.856 0.096 6 THR 0.836 0.052 7 ALA 0.938 0.066 8 MET 0.818 0.035 9 GLU 0.895 0.087 10 THR 0.956 0.065 11 LEU 0.903 0.063 12 ILE 0.892 0.093 13 ASN 0.907 0.083 14 VAL 0.898 0.076 15 PHE 0.943 0.061 16 HIS 1.004 0.085 17 ALA 0.875 0.040 18 HIS 0.842 0.056 19 SER 0.839 0.050 20 GLY 0.882 0.051 21 LYS 0.844 0.037 22 GLU 0.828 0.034 26 TYR 0.887 0.053 27 LYS 0.830 0.036 28 LEU 0.872 0.060 29 SER 0.871 0.073 30 LYS 0.860 0.045 31 LYS 0.810 0.027 32 GLU 0.811 0.055 33 LEU 0.949 0.061 34 LYS 0.862 0.036 35 GLU 0.890 0.042 36 LEU 0.948 0.053 37 LEU 0.913 0.062 38 GLN 0.875 0.059 39 THR 0.859 0.060 40 GLU 0.852 0.055 44 PHE 0.836 0.076 45 LEU 0.852 0.041 47 ALA 0.667 0.061 50 ASP 0.449 0.021 51 VAL 0.641 0.071 52 ASP 0.610 0.051 53 ALA 0.738 0.028 54 VAL 0.748 0.049 55 ASP 0.806 0.038 56 LYS 0.829 0.032 57 VAL 0.829 0.049 58 MET 0.896 0.034 59 LYS 0.821 0.023 60 GLU 0.876 0.030 61 LEU 0.845 0.044 63 GLU 0.826 0.027 64 ASN 0.810 0.024 65 GLY 0.859 0.024 66 ASP 0.863 0.026 67 GLY 0.845 0.032 68 GLU 0.825 0.022 69 VAL 0.894 0.044 70 ASP 0.881 0.047 71 PHE 0.918 0.049 72 GLN 0.835 0.019 73 GLU 0.757 0.028 74 TYR 0.920 0.050 75 VAL 0.942 0.050 76 VAL 0.990 0.050 77 LEU 0.924 0.056 78 VAL 1.029 0.064 79 ALA 0.965 0.054 80 ALA 0.883 0.040 81 LEU 0.930 0.053 82 THR 1.003 0.063 83 VAL 0.924 0.090 84 ALA 0.887 0.039 85 CYS 0.908 0.058 89 PHE 0.718 0.046 90 TRP 0.668 0.072 stop_ save_