data_18087 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of human apo-S100A1 C85M ; _BMRB_accession_number 18087 _BMRB_flat_file_name bmr18087.str _Entry_type original _Submission_date 2011-11-17 _Accession_date 2011-11-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Budzinska Monika . . 2 Jaremko Lukasz . . 3 Jaremko Mariusz . . 4 Zdanowski Konrad . . 5 Zhukov Igor . . 6 Bierzynski Andrzej . . 7 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" 546 "13C chemical shifts" 396 "15N chemical shifts" 95 "T1 relaxation values" 188 "T2 relaxation values" 190 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-01-08 original author . stop_ _Original_release_date 2013-01-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chemical Shift Assignments and solution structure of human apo-S100A1 C85M mutant' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Budzinska Monika . . 2 Jaremko Lukasz . . 3 Jaremko Mariusz . . 4 Zdanowski Konrad . . 5 Zhukov Igor . . 6 Bierzynski Andrzej . . 7 Ejchart Andrzej . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name S100A1C85M _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S100A1C85M, chain 1' $S100A1C85M 'S100A1C85M, chain 2' $S100A1C85M 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_S100A1C85M _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100A1C85M _Molecular_mass 10453.736 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; GSELETAMETLINVFHAHSG KEGDKYKLSKKELKELLQTE LSGFLDAQKDVDAVDKVMKE LDENGDGEVDFQEYVVLVAA LTVAMNNFFWENS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 GLU 4 4 LEU 5 5 GLU 6 6 THR 7 7 ALA 8 8 MET 9 9 GLU 10 10 THR 11 11 LEU 12 12 ILE 13 13 ASN 14 14 VAL 15 15 PHE 16 16 HIS 17 17 ALA 18 18 HIS 19 19 SER 20 20 GLY 21 21 LYS 22 22 GLU 23 23 GLY 24 24 ASP 25 25 LYS 26 26 TYR 27 27 LYS 28 28 LEU 29 29 SER 30 30 LYS 31 31 LYS 32 32 GLU 33 33 LEU 34 34 LYS 35 35 GLU 36 36 LEU 37 37 LEU 38 38 GLN 39 39 THR 40 40 GLU 41 41 LEU 42 42 SER 43 43 GLY 44 44 PHE 45 45 LEU 46 46 ASP 47 47 ALA 48 48 GLN 49 49 LYS 50 50 ASP 51 51 VAL 52 52 ASP 53 53 ALA 54 54 VAL 55 55 ASP 56 56 LYS 57 57 VAL 58 58 MET 59 59 LYS 60 60 GLU 61 61 LEU 62 62 ASP 63 63 GLU 64 64 ASN 65 65 GLY 66 66 ASP 67 67 GLY 68 68 GLU 69 69 VAL 70 70 ASP 71 71 PHE 72 72 GLN 73 73 GLU 74 74 TYR 75 75 VAL 76 76 VAL 77 77 LEU 78 78 VAL 79 79 ALA 80 80 ALA 81 81 LEU 82 82 THR 83 83 VAL 84 84 ALA 85 85 MET 86 86 ASN 87 87 ASN 88 88 PHE 89 89 PHE 90 90 TRP 91 91 GLU 92 92 ASN 93 93 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 98.92 98.92 2.29e-57 BMRB 17857 S100A1E32Q_calcium_binding_protein 100.00 93 97.85 98.92 6.40e-57 BMRB 18088 "S100A1 with post-translational S-nitrosylation, strand 1" 100.00 93 98.92 98.92 3.96e-57 BMRB 18089 "S100A1 without Post-translational S-nitrosylation, stand 1" 100.00 93 98.92 98.92 2.68e-57 BMRB 18101 S100A1 100.00 94 98.92 98.92 2.29e-57 BMRB 18230 S100A1_monomer_1 100.00 93 98.92 98.92 2.68e-57 BMRB 18231 S100A1_Ca2+ 100.00 93 98.92 98.92 2.68e-57 BMRB 18545 S100A1C85M 100.00 93 100.00 100.00 4.06e-58 PDB 2L0P "Solution Structure Of Human Apo-S100a1 Protein By Nmr Spectroscopy" 100.00 94 98.92 98.92 2.29e-57 PDB 2LHL "Chemical Shift Assignments And Solution Structure Of Human Apo-S100a1 E32q Mutant" 100.00 93 97.85 98.92 6.40e-57 PDB 2LLS "Solution Structure Of Human Apo-S100a1 C85m" 100.00 93 100.00 100.00 4.06e-58 PDB 2LLT "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" 100.00 93 98.92 98.92 3.96e-57 PDB 2LLU "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" 100.00 93 98.92 98.92 2.68e-57 PDB 2LP2 "Solution Structure And Dynamics Of Human S100a1 Protein Modified At Cysteine 85 With Homocysteine Disulfide Bond Formation In C" 100.00 93 98.92 98.92 2.68e-57 PDB 2LP3 "Solution Structure Of S100a1 Ca2+" 100.00 93 98.92 98.92 2.68e-57 PDB 2LUX "Calcium Saturated Form Of Human C85m S100a1 Mutant" 100.00 93 100.00 100.00 4.06e-58 PDB 2M3W "Protein Structure Determination From A Set Of 4d Noesy" 100.00 93 97.85 98.92 6.40e-57 DBJ BAE90380 "unnamed protein product [Macaca fascicularis]" 100.00 94 98.92 98.92 2.29e-57 DBJ BAG35086 "unnamed protein product [Homo sapiens]" 100.00 94 98.92 98.92 2.29e-57 DBJ BAG70130 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 98.92 98.92 2.29e-57 DBJ BAG70260 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 98.92 98.92 2.29e-57 EMBL CAA41107 "S100 alpha protein [Homo sapiens]" 100.00 94 98.92 98.92 2.29e-57 EMBL CAH90674 "hypothetical protein [Pongo abelii]" 100.00 94 98.92 98.92 2.29e-57 GB AAH14392 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 98.92 98.92 2.29e-57 GB AAI41992 "S100A1 protein [Bos taurus]" 100.00 94 97.85 97.85 9.55e-57 GB AAI48020 "S100A1 protein [Bos taurus]" 100.00 94 97.85 97.85 9.55e-57 GB AAP35584 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 98.92 98.92 2.29e-57 GB AAP36328 "Homo sapiens S100 calcium binding protein A1 [synthetic construct]" 100.00 95 98.92 98.92 2.55e-57 PRF 2003367A "S-100 protein:SUBUNIT=alpha" 100.00 94 98.92 98.92 2.29e-57 REF NP_001092512 "protein S100-A1 [Bos taurus]" 100.00 94 97.85 97.85 9.55e-57 REF NP_001127319 "protein S100-A1 [Pongo abelii]" 100.00 94 98.92 98.92 2.29e-57 REF NP_001270255 "uncharacterized protein LOC101926181 [Macaca fascicularis]" 100.00 94 98.92 98.92 2.29e-57 REF NP_006262 "protein S100-A1 [Homo sapiens]" 100.00 94 98.92 98.92 2.29e-57 REF XP_001111015 "PREDICTED: protein S100-A1 isoform 1 [Macaca mulatta]" 100.00 94 98.92 98.92 2.29e-57 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 97.85 97.85 9.55e-57 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 98.92 98.92 2.29e-57 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 98.92 98.92 2.29e-57 TPG DAA31796 "TPA: S100 calcium binding protein A1 [Bos taurus]" 100.00 94 97.85 97.85 9.55e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S100A1C85M '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 $S100A1C85M 'recombinant technology' . Escherichia coli . pET-30a+ 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 TRIS-d11 50 mM 'natural abundance' D2O 10 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' $S100A1C85M 1 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TRIS-d11 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' $S100A1C85M 1 mM '[U-99% 13C; U-99% 15N]' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TRIS-d11 50 mM 'natural abundance' D2O 10 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' $S100A1C85M 1 mM '[U-99% 15N]' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.26 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 assignments' '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_ save_MARS _Saveframe_category software _Name MARS _Version . loop_ _Vendor _Address _Electronic_address 'Jung, Zweckstetter' . . stop_ loop_ _Task 'automated chemical shift assignments' 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_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 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 6.8 . 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 7.2 . pH pressure 1 . atm temperature 310 . K stop_ save_ save_sample_conditions_3 _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 HN(CO)CA' '3D HBHA(CO)NH' '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 'S100A1C85M, chain 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 4.152 0.02 2 2 1 1 GLY HA3 H 3.888 0.02 2 3 1 1 GLY C C 173.711 0.30 1 4 1 1 GLY CA C 44.961 0.30 1 5 2 2 SER H H 8.686 0.02 1 6 2 2 SER HA H 4.737 0.02 1 7 2 2 SER HB2 H 4.447 0.02 2 8 2 2 SER HB3 H 4.143 0.02 2 9 2 2 SER C C 175.320 0.30 1 10 2 2 SER CA C 57.476 0.30 1 11 2 2 SER CB C 64.594 0.30 1 12 2 2 SER N N 117.254 0.30 1 13 3 3 GLU H H 9.242 0.02 1 14 3 3 GLU HA H 4.108 0.02 1 15 3 3 GLU HB2 H 2.110 0.02 2 16 3 3 GLU HB3 H 1.997 0.02 2 17 3 3 GLU HG2 H 2.417 0.02 2 18 3 3 GLU HG3 H 2.313 0.02 2 19 3 3 GLU C C 178.972 0.30 1 20 3 3 GLU CA C 60.375 0.30 1 21 3 3 GLU CB C 29.744 0.30 1 22 3 3 GLU CG C 37.271 0.30 1 23 3 3 GLU N N 124.640 0.30 1 24 4 4 LEU H H 8.952 0.02 1 25 4 4 LEU HA H 3.952 0.02 1 26 4 4 LEU HB2 H 1.620 0.02 2 27 4 4 LEU HB3 H 1.696 0.02 2 28 4 4 LEU HG H 1.734 0.02 1 29 4 4 LEU HD1 H 0.904 0.02 2 30 4 4 LEU HD2 H 0.847 0.02 2 31 4 4 LEU C C 178.027 0.30 1 32 4 4 LEU CA C 58.179 0.30 1 33 4 4 LEU CB C 42.308 0.30 1 34 4 4 LEU CG C 26.917 0.30 1 35 4 4 LEU CD1 C 24.795 0.30 1 36 4 4 LEU CD2 C 24.068 0.30 1 37 4 4 LEU N N 119.682 0.30 1 38 5 5 GLU H H 7.968 0.02 1 39 5 5 GLU HA H 3.792 0.02 1 40 5 5 GLU HB2 H 2.150 0.02 2 41 5 5 GLU HB3 H 2.088 0.02 2 42 5 5 GLU HG2 H 2.235 0.02 2 43 5 5 GLU HG3 H 2.290 0.02 2 44 5 5 GLU C C 178.389 0.30 1 45 5 5 GLU CA C 60.051 0.30 1 46 5 5 GLU CB C 29.983 0.30 1 47 5 5 GLU CG C 37.023 0.30 1 48 5 5 GLU N N 118.542 0.30 1 49 6 6 THR H H 8.177 0.02 1 50 6 6 THR HA H 4.015 0.02 1 51 6 6 THR HB H 4.355 0.02 1 52 6 6 THR HG2 H 1.252 0.02 1 53 6 6 THR C C 176.990 0.30 1 54 6 6 THR CA C 66.450 0.30 1 55 6 6 THR CB C 68.637 0.30 1 56 6 6 THR CG2 C 21.381 0.30 1 57 6 6 THR N N 114.278 0.30 1 58 7 7 ALA H H 8.166 0.02 1 59 7 7 ALA HA H 4.163 0.02 1 60 7 7 ALA HB H 1.622 0.02 1 61 7 7 ALA C C 179.338 0.30 1 62 7 7 ALA CA C 55.815 0.30 1 63 7 7 ALA CB C 18.184 0.30 1 64 7 7 ALA N N 126.659 0.30 1 65 8 8 MET H H 8.090 0.02 1 66 8 8 MET HA H 3.731 0.02 1 67 8 8 MET HB2 H 2.369 0.02 2 68 8 8 MET HB3 H 1.998 0.02 2 69 8 8 MET HG2 H 2.502 0.02 1 70 8 8 MET HG3 H 2.502 0.02 1 71 8 8 MET HE H 1.825 0.02 1 72 8 8 MET C C 178.071 0.30 1 73 8 8 MET CA C 60.447 0.30 1 74 8 8 MET CB C 34.928 0.30 1 75 8 8 MET CG C 30.420 0.30 1 76 8 8 MET CE C 15.824 0.30 1 77 8 8 MET N N 117.727 0.30 1 78 9 9 GLU H H 8.603 0.02 1 79 9 9 GLU HA H 3.907 0.02 1 80 9 9 GLU HB2 H 2.263 0.02 2 81 9 9 GLU HB3 H 2.263 0.02 2 82 9 9 GLU HG2 H 2.574 0.02 2 83 9 9 GLU HG3 H 2.275 0.02 2 84 9 9 GLU C C 179.261 0.30 1 85 9 9 GLU CA C 60.030 0.30 1 86 9 9 GLU CB C 29.499 0.30 1 87 9 9 GLU CG C 37.213 0.30 1 88 9 9 GLU N N 117.303 0.30 1 89 10 10 THR H H 8.483 0.02 1 90 10 10 THR HA H 4.088 0.02 1 91 10 10 THR HB H 4.533 0.02 1 92 10 10 THR HG2 H 1.234 0.02 1 93 10 10 THR C C 175.758 0.30 1 94 10 10 THR CA C 67.439 0.30 1 95 10 10 THR CB C 68.014 0.30 1 96 10 10 THR CG2 C 22.332 0.30 1 97 10 10 THR N N 117.583 0.30 1 98 11 11 LEU H H 8.013 0.02 1 99 11 11 LEU HA H 3.970 0.02 1 100 11 11 LEU HB2 H 1.390 0.02 2 101 11 11 LEU HB3 H 1.390 0.02 2 102 11 11 LEU HG H 2.154 0.02 1 103 11 11 LEU HD1 H 0.433 0.02 2 104 11 11 LEU HD2 H 0.734 0.02 2 105 11 11 LEU C C 178.935 0.30 1 106 11 11 LEU CA C 59.175 0.30 1 107 11 11 LEU CB C 41.861 0.30 1 108 11 11 LEU CG C 26.526 0.30 1 109 11 11 LEU CD1 C 24.657 0.30 1 110 11 11 LEU CD2 C 23.715 0.30 1 111 11 11 LEU N N 119.623 0.30 1 112 12 12 ILE H H 7.708 0.02 1 113 12 12 ILE HA H 3.993 0.02 1 114 12 12 ILE HB H 2.137 0.02 1 115 12 12 ILE HG12 H 0.734 0.02 2 116 12 12 ILE HG13 H 0.736 0.02 2 117 12 12 ILE HG2 H 1.057 0.02 1 118 12 12 ILE HD1 H 0.814 0.02 1 119 12 12 ILE C C 177.717 0.30 1 120 12 12 ILE CA C 65.748 0.30 1 121 12 12 ILE CB C 39.266 0.30 1 122 12 12 ILE CG1 C 30.152 0.30 1 123 12 12 ILE CG2 C 18.086 0.30 1 124 12 12 ILE CD1 C 14.150 0.30 1 125 12 12 ILE N N 119.751 0.30 1 126 13 13 ASN H H 9.125 0.02 1 127 13 13 ASN HA H 4.567 0.02 1 128 13 13 ASN HB2 H 2.940 0.02 2 129 13 13 ASN HB3 H 3.057 0.02 2 130 13 13 ASN HD21 H 7.676 0.02 1 131 13 13 ASN HD22 H 6.941 0.02 1 132 13 13 ASN C C 178.941 0.30 1 133 13 13 ASN CA C 56.339 0.30 1 134 13 13 ASN CB C 38.094 0.30 1 135 13 13 ASN N N 121.260 0.30 1 136 13 13 ASN ND2 N 111.155 0.30 1 137 14 14 VAL H H 8.965 0.02 1 138 14 14 VAL HA H 3.867 0.02 1 139 14 14 VAL HB H 2.141 0.02 1 140 14 14 VAL HG1 H 1.001 0.02 2 141 14 14 VAL HG2 H 1.133 0.02 2 142 14 14 VAL C C 177.827 0.30 1 143 14 14 VAL CA C 66.715 0.30 1 144 14 14 VAL CB C 31.902 0.30 1 145 14 14 VAL CG1 C 21.586 0.30 1 146 14 14 VAL CG2 C 23.528 0.30 1 147 14 14 VAL N N 120.868 0.30 1 148 15 15 PHE H H 6.968 0.02 1 149 15 15 PHE HA H 3.446 0.02 1 150 15 15 PHE HB2 H 2.959 0.02 2 151 15 15 PHE HB3 H 2.337 0.02 2 152 15 15 PHE HD1 H 6.718 0.02 1 153 15 15 PHE HD2 H 6.718 0.02 1 154 15 15 PHE HE1 H 7.175 0.02 1 155 15 15 PHE HE2 H 7.175 0.02 1 156 15 15 PHE C C 177.713 0.30 1 157 15 15 PHE CA C 62.441 0.30 1 158 15 15 PHE CB C 39.181 0.30 1 159 15 15 PHE CD1 C 131.107 0.30 1 160 15 15 PHE CD2 C 131.107 0.30 1 161 15 15 PHE CE1 C 129.031 0.30 1 162 15 15 PHE CE2 C 129.031 0.30 1 163 15 15 PHE N N 117.672 0.30 1 164 16 16 HIS H H 8.020 0.02 1 165 16 16 HIS HA H 4.369 0.02 1 166 16 16 HIS HB2 H 2.841 0.02 2 167 16 16 HIS HB3 H 2.889 0.02 2 168 16 16 HIS HD1 H 7.088 0.02 1 169 16 16 HIS HD2 H 7.088 0.02 1 170 16 16 HIS HE1 H 7.519 0.02 1 171 16 16 HIS HE2 H 7.519 0.02 1 172 16 16 HIS C C 176.987 0.30 1 173 16 16 HIS CA C 58.413 0.30 1 174 16 16 HIS CB C 28.260 0.30 1 175 16 16 HIS CD2 C 123.914 0.30 1 176 16 16 HIS CE1 C 135.208 0.30 1 177 16 16 HIS N N 115.122 0.30 1 178 17 17 ALA H H 8.282 0.02 1 179 17 17 ALA HA H 4.117 0.02 1 180 17 17 ALA HB H 1.377 0.02 1 181 17 17 ALA CA C 54.064 0.30 1 182 17 17 ALA CB C 17.908 0.30 1 183 17 17 ALA N N 122.533 0.30 1 184 18 18 HIS H H 7.124 0.02 1 185 18 18 HIS HA H 4.408 0.02 1 186 18 18 HIS HB2 H 3.126 0.02 2 187 18 18 HIS HB3 H 2.548 0.02 2 188 18 18 HIS HD1 H 7.606 0.02 1 189 18 18 HIS HD2 H 7.606 0.02 1 190 18 18 HIS HE1 H 8.161 0.02 1 191 18 18 HIS HE2 H 8.161 0.02 1 192 18 18 HIS CA C 57.248 0.30 1 193 18 18 HIS CB C 31.262 0.30 1 194 18 18 HIS CD2 C 122.101 0.30 1 195 18 18 HIS CE1 C 137.467 0.30 1 196 18 18 HIS N N 113.127 0.30 1 197 19 19 SER HA H 3.963 0.02 1 198 19 19 SER HB2 H 2.416 0.02 2 199 19 19 SER HB3 H 3.308 0.02 2 200 19 19 SER CA C 59.969 0.30 1 201 19 19 SER CB C 62.416 0.30 1 202 20 20 GLY H H 7.915 0.02 1 203 20 20 GLY HA2 H 3.905 0.02 2 204 20 20 GLY HA3 H 3.697 0.02 2 205 20 20 GLY CA C 46.114 0.30 1 206 20 20 GLY N N 107.243 0.30 1 207 21 21 LYS HA H 3.957 0.02 1 208 21 21 LYS HB2 H 1.788 0.02 2 209 21 21 LYS HB3 H 1.788 0.02 2 210 21 21 LYS HG2 H 1.369 0.02 2 211 21 21 LYS HG3 H 1.332 0.02 2 212 21 21 LYS HD2 H 1.624 0.02 2 213 21 21 LYS HD3 H 1.624 0.02 2 214 21 21 LYS HE2 H 2.975 0.02 1 215 21 21 LYS HE3 H 2.975 0.02 1 216 21 21 LYS CA C 58.045 0.30 1 217 21 21 LYS CB C 31.937 0.30 1 218 21 21 LYS CG C 23.724 0.30 1 219 21 21 LYS CD C 28.872 0.30 1 220 21 21 LYS CE C 42.075 0.30 1 221 22 22 GLU HA H 4.490 0.02 1 222 22 22 GLU HB2 H 2.034 0.02 2 223 22 22 GLU HB3 H 2.034 0.02 2 224 22 22 GLU HG2 H 2.172 0.02 1 225 22 22 GLU HG3 H 2.172 0.02 1 226 22 22 GLU CA C 55.175 0.30 1 227 22 22 GLU CB C 31.795 0.30 1 228 22 22 GLU CG C 35.815 0.30 1 229 23 23 GLY H H 8.435 0.02 1 230 23 23 GLY HA2 H 3.747 0.02 1 231 23 23 GLY HA3 H 3.747 0.02 1 232 23 23 GLY CA C 46.790 0.30 1 233 23 23 GLY N N 111.113 0.30 1 234 24 24 ASP H H 8.501 0.02 1 235 24 24 ASP HA H 4.496 0.02 1 236 24 24 ASP HB2 H 2.717 0.02 2 237 24 24 ASP HB3 H 2.635 0.02 2 238 24 24 ASP CA C 54.286 0.30 1 239 24 24 ASP CB C 42.002 0.30 1 240 24 24 ASP N N 123.994 0.30 1 241 25 25 LYS HA H 4.442 0.02 1 242 25 25 LYS HB2 H 1.646 0.02 2 243 25 25 LYS HB3 H 1.781 0.02 2 244 25 25 LYS HG2 H 1.291 0.02 2 245 25 25 LYS HG3 H 1.119 0.02 2 246 25 25 LYS HD2 H 2.138 0.02 1 247 25 25 LYS HD3 H 2.138 0.02 1 248 25 25 LYS HE2 H 2.944 0.02 2 249 25 25 LYS HE3 H 2.944 0.02 2 250 25 25 LYS CA C 56.523 0.30 1 251 25 25 LYS CB C 33.271 0.30 1 252 25 25 LYS CG C 24.262 0.30 1 253 25 25 LYS CD C 28.858 0.30 1 254 25 25 LYS CE C 41.703 0.30 1 255 26 26 TYR H H 8.712 0.02 1 256 26 26 TYR HA H 4.792 0.02 1 257 26 26 TYR HB2 H 3.287 0.02 2 258 26 26 TYR HB3 H 3.071 0.02 2 259 26 26 TYR HD1 H 7.230 0.02 1 260 26 26 TYR HD2 H 7.230 0.02 1 261 26 26 TYR HE1 H 6.888 0.02 3 262 26 26 TYR HE2 H 6.887 0.02 3 263 26 26 TYR CA C 57.019 0.30 1 264 26 26 TYR CB C 38.431 0.30 1 265 26 26 TYR CD1 C 133.009 0.30 1 266 26 26 TYR CD2 C 132.998 0.30 1 267 26 26 TYR CE1 C 118.258 0.30 1 268 26 26 TYR CE2 C 118.228 0.30 1 269 26 26 TYR N N 119.967 0.30 1 270 27 27 LYS HA H 5.299 0.02 1 271 27 27 LYS HB2 H 1.661 0.02 2 272 27 27 LYS HB3 H 1.678 0.02 2 273 27 27 LYS HG2 H 1.260 0.02 1 274 27 27 LYS HG3 H 1.260 0.02 1 275 27 27 LYS HD2 H 1.497 0.02 2 276 27 27 LYS HD3 H 1.497 0.02 2 277 27 27 LYS HE2 H 2.951 0.02 2 278 27 27 LYS HE3 H 2.951 0.02 2 279 27 27 LYS C C 174.308 0.30 1 280 27 27 LYS CA C 54.365 0.30 1 281 27 27 LYS CB C 37.394 0.30 1 282 27 27 LYS CG C 25.041 0.30 1 283 27 27 LYS CD C 28.989 0.30 1 284 27 27 LYS CE C 42.073 0.30 1 285 28 28 LEU H H 8.632 0.02 1 286 28 28 LEU HA H 4.720 0.02 1 287 28 28 LEU HB2 H 1.017 0.02 2 288 28 28 LEU HB3 H 1.569 0.02 2 289 28 28 LEU HG H 1.358 0.02 1 290 28 28 LEU HD1 H 0.542 0.02 2 291 28 28 LEU HD2 H 0.492 0.02 2 292 28 28 LEU C C 178.895 0.30 1 293 28 28 LEU CA C 52.968 0.30 1 294 28 28 LEU CB C 46.211 0.30 1 295 28 28 LEU CG C 26.123 0.30 1 296 28 28 LEU CD1 C 25.958 0.30 1 297 28 28 LEU CD2 C 25.724 0.30 1 298 28 28 LEU N N 121.194 0.30 1 299 29 29 SER H H 8.901 0.02 1 300 29 29 SER HA H 4.987 0.02 1 301 29 29 SER HB2 H 4.049 0.02 2 302 29 29 SER HB3 H 4.458 0.02 2 303 29 29 SER C C 175.742 0.30 1 304 29 29 SER CA C 57.873 0.30 1 305 29 29 SER CB C 64.531 0.30 1 306 29 29 SER N N 119.705 0.30 1 307 30 30 LYS H H 8.836 0.02 1 308 30 30 LYS HA H 3.814 0.02 1 309 30 30 LYS HB2 H 1.760 0.02 2 310 30 30 LYS HB3 H 1.889 0.02 2 311 30 30 LYS HG2 H 0.793 0.02 1 312 30 30 LYS HG3 H 0.793 0.02 1 313 30 30 LYS HD2 H 1.103 0.02 2 314 30 30 LYS HD3 H 1.103 0.02 2 315 30 30 LYS HE2 H 2.813 0.02 2 316 30 30 LYS HE3 H 2.813 0.02 2 317 30 30 LYS C C 178.469 0.30 1 318 30 30 LYS CA C 61.433 0.30 1 319 30 30 LYS CB C 32.269 0.30 1 320 30 30 LYS CG C 25.047 0.30 1 321 30 30 LYS CD C 29.049 0.30 1 322 30 30 LYS CE C 42.316 0.30 1 323 30 30 LYS N N 124.208 0.30 1 324 31 31 LYS H H 8.597 0.02 1 325 31 31 LYS HA H 4.046 0.02 1 326 31 31 LYS HB2 H 1.887 0.02 2 327 31 31 LYS HB3 H 1.766 0.02 2 328 31 31 LYS HG2 H 1.411 0.02 2 329 31 31 LYS HG3 H 1.502 0.02 2 330 31 31 LYS HD2 H 1.623 0.02 2 331 31 31 LYS HD3 H 1.670 0.02 2 332 31 31 LYS HE2 H 2.953 0.02 2 333 31 31 LYS HE3 H 2.984 0.02 2 334 31 31 LYS C C 179.409 0.30 1 335 31 31 LYS CA C 59.223 0.30 1 336 31 31 LYS CB C 32.386 0.30 1 337 31 31 LYS CG C 25.265 0.30 1 338 31 31 LYS CD C 29.310 0.30 1 339 31 31 LYS CE C 41.881 0.30 1 340 31 31 LYS N N 119.570 0.30 1 341 32 32 GLU H H 7.442 0.02 1 342 32 32 GLU HA H 4.046 0.02 1 343 32 32 GLU HB2 H 1.976 0.02 1 344 32 32 GLU HB3 H 1.976 0.02 1 345 32 32 GLU HG2 H 2.280 0.02 2 346 32 32 GLU HG3 H 2.226 0.02 2 347 32 32 GLU CA C 58.998 0.30 1 348 32 32 GLU CB C 28.470 0.30 1 349 32 32 GLU CG C 36.411 0.30 1 350 32 32 GLU N N 119.551 0.30 1 351 33 33 LEU H H 8.579 0.02 1 352 33 33 LEU HA H 4.068 0.02 1 353 33 33 LEU HB2 H 1.375 0.02 2 354 33 33 LEU HB3 H 2.159 0.02 2 355 33 33 LEU HG H 1.071 0.02 1 356 33 33 LEU HD1 H 0.779 0.02 2 357 33 33 LEU HD2 H 0.891 0.02 2 358 33 33 LEU C C 177.279 0.30 1 359 33 33 LEU CA C 57.396 0.30 1 360 33 33 LEU CB C 40.585 0.30 1 361 33 33 LEU CG C 27.459 0.30 1 362 33 33 LEU CD1 C 22.926 0.30 1 363 33 33 LEU CD2 C 23.538 0.30 1 364 33 33 LEU N N 121.725 0.30 1 365 34 34 LYS H H 8.618 0.02 1 366 34 34 LYS HA H 3.636 0.02 1 367 34 34 LYS HB2 H 2.079 0.02 2 368 34 34 LYS HB3 H 2.079 0.02 2 369 34 34 LYS HG2 H 1.341 0.02 2 370 34 34 LYS HG3 H 1.261 0.02 2 371 34 34 LYS HD2 H 1.852 0.02 1 372 34 34 LYS HD3 H 1.852 0.02 1 373 34 34 LYS HE2 H 2.879 0.02 2 374 34 34 LYS HE3 H 2.897 0.02 2 375 34 34 LYS C C 177.868 0.30 1 376 34 34 LYS CA C 60.704 0.30 1 377 34 34 LYS CB C 31.870 0.30 1 378 34 34 LYS CG C 25.134 0.30 1 379 34 34 LYS CD C 29.437 0.30 1 380 34 34 LYS CE C 41.804 0.30 1 381 34 34 LYS N N 120.543 0.30 1 382 35 35 GLU H H 7.713 0.02 1 383 35 35 GLU HA H 4.007 0.02 1 384 35 35 GLU HB2 H 2.047 0.02 1 385 35 35 GLU HB3 H 2.047 0.02 1 386 35 35 GLU HG2 H 2.404 0.02 1 387 35 35 GLU HG3 H 2.404 0.02 1 388 35 35 GLU C C 179.008 0.30 1 389 35 35 GLU CA C 59.366 0.30 1 390 35 35 GLU CB C 29.195 0.30 1 391 35 35 GLU CG C 36.339 0.30 1 392 35 35 GLU N N 117.340 0.30 1 393 36 36 LEU H H 8.150 0.02 1 394 36 36 LEU HA H 4.013 0.02 1 395 36 36 LEU HB2 H 1.336 0.02 2 396 36 36 LEU HB3 H 1.399 0.02 2 397 36 36 LEU HG H 1.238 0.02 1 398 36 36 LEU HD1 H 0.511 0.02 2 399 36 36 LEU HD2 H 0.511 0.02 2 400 36 36 LEU C C 178.646 0.30 1 401 36 36 LEU CA C 58.376 0.30 1 402 36 36 LEU CB C 41.888 0.30 1 403 36 36 LEU CG C 26.910 0.30 1 404 36 36 LEU CD1 C 24.614 0.30 1 405 36 36 LEU CD2 C 24.620 0.30 1 406 36 36 LEU N N 122.745 0.30 1 407 37 37 LEU H H 8.495 0.02 1 408 37 37 LEU HA H 3.748 0.02 1 409 37 37 LEU HB2 H 1.116 0.02 2 410 37 37 LEU HB3 H 1.907 0.02 2 411 37 37 LEU HG H 1.926 0.02 1 412 37 37 LEU HD1 H 0.608 0.02 2 413 37 37 LEU HD2 H 0.677 0.02 2 414 37 37 LEU CA C 58.361 0.30 1 415 37 37 LEU CB C 41.413 0.30 1 416 37 37 LEU CG C 26.185 0.30 1 417 37 37 LEU CD1 C 21.588 0.30 1 418 37 37 LEU CD2 C 26.163 0.30 1 419 37 37 LEU N N 118.881 0.30 1 420 38 38 GLN H H 8.348 0.02 1 421 38 38 GLN HA H 3.789 0.02 1 422 38 38 GLN HB2 H 2.183 0.02 2 423 38 38 GLN HB3 H 2.215 0.02 2 424 38 38 GLN HG2 H 2.200 0.02 2 425 38 38 GLN HG3 H 2.497 0.02 2 426 38 38 GLN HE21 H 7.177 0.02 1 427 38 38 GLN HE22 H 6.736 0.02 1 428 38 38 GLN C C 177.826 0.30 1 429 38 38 GLN CA C 58.860 0.30 1 430 38 38 GLN CB C 28.321 0.30 1 431 38 38 GLN CG C 34.846 0.30 1 432 38 38 GLN N N 115.311 0.30 1 433 38 38 GLN NE2 N 110.000 0.30 1 434 39 39 THR H H 7.872 0.02 1 435 39 39 THR HA H 4.186 0.02 1 436 39 39 THR HB H 4.328 0.02 1 437 39 39 THR HG2 H 1.335 0.02 1 438 39 39 THR C C 177.166 0.30 1 439 39 39 THR CA C 65.284 0.30 1 440 39 39 THR CB C 69.179 0.30 1 441 39 39 THR CG2 C 21.453 0.30 1 442 39 39 THR N N 112.151 0.30 1 443 40 40 GLU H H 8.713 0.02 1 444 40 40 GLU HA H 4.366 0.02 1 445 40 40 GLU HB2 H 2.423 0.02 2 446 40 40 GLU HB3 H 1.877 0.02 2 447 40 40 GLU HG2 H 2.551 0.02 2 448 40 40 GLU HG3 H 2.548 0.02 2 449 40 40 GLU C C 178.228 0.30 1 450 40 40 GLU CA C 58.623 0.30 1 451 40 40 GLU CB C 30.934 0.30 1 452 40 40 GLU CG C 36.596 0.30 1 453 40 40 GLU N N 119.602 0.30 1 454 41 41 LEU H H 8.243 0.02 1 455 41 41 LEU HA H 5.132 0.02 1 456 41 41 LEU HB2 H 1.960 0.02 2 457 41 41 LEU HB3 H 1.960 0.02 2 458 41 41 LEU HG H 0.851 0.02 1 459 41 41 LEU HD1 H 0.799 0.02 2 460 41 41 LEU HD2 H 0.893 0.02 2 461 41 41 LEU C C 176.993 0.30 1 462 41 41 LEU CA C 52.819 0.30 1 463 41 41 LEU CB C 41.962 0.30 1 464 41 41 LEU CG C 26.702 0.30 1 465 41 41 LEU CD1 C 24.733 0.30 1 466 41 41 LEU CD2 C 23.470 0.30 1 467 41 41 LEU N N 118.018 0.30 1 468 42 42 SER H H 7.019 0.02 1 469 42 42 SER HA H 3.950 0.02 1 470 42 42 SER HB2 H 4.022 0.02 2 471 42 42 SER HB3 H 4.160 0.02 2 472 42 42 SER C C 176.651 0.30 1 473 42 42 SER CA C 62.225 0.30 1 474 42 42 SER CB C 62.675 0.30 1 475 42 42 SER N N 114.483 0.30 1 476 43 43 GLY H H 8.666 0.02 1 477 43 43 GLY HA2 H 4.002 0.02 2 478 43 43 GLY HA3 H 3.847 0.02 2 479 43 43 GLY C C 176.476 0.30 1 480 43 43 GLY CA C 47.019 0.30 1 481 43 43 GLY N N 109.381 0.30 1 482 44 44 PHE H H 8.226 0.02 1 483 44 44 PHE HA H 4.327 0.02 1 484 44 44 PHE HB2 H 3.405 0.02 2 485 44 44 PHE HB3 H 2.812 0.02 2 486 44 44 PHE HD1 H 7.019 0.02 1 487 44 44 PHE HD2 H 7.019 0.02 1 488 44 44 PHE HE1 H 6.893 0.02 3 489 44 44 PHE HE2 H 6.893 0.02 3 490 44 44 PHE HZ H 6.830 0.02 1 491 44 44 PHE C C 176.516 0.30 1 492 44 44 PHE CA C 60.094 0.30 1 493 44 44 PHE CB C 39.224 0.30 1 494 44 44 PHE CD1 C 131.609 0.30 1 495 44 44 PHE CD2 C 131.610 0.30 1 496 44 44 PHE CE1 C 130.028 0.30 1 497 44 44 PHE CE2 C 130.028 0.30 1 498 44 44 PHE CZ C 128.758 0.30 1 499 44 44 PHE N N 124.390 0.30 1 500 45 45 LEU H H 8.627 0.02 1 501 45 45 LEU HA H 3.418 0.02 1 502 45 45 LEU HB2 H 1.329 0.02 2 503 45 45 LEU HB3 H 1.735 0.02 2 504 45 45 LEU HG H 0.760 0.02 1 505 45 45 LEU HD1 H 0.714 0.02 2 506 45 45 LEU HD2 H 0.720 0.02 2 507 45 45 LEU C C 179.673 0.30 1 508 45 45 LEU CA C 57.522 0.30 1 509 45 45 LEU CB C 40.614 0.30 1 510 45 45 LEU CG C 26.405 0.30 1 511 45 45 LEU CD1 C 21.798 0.30 1 512 45 45 LEU CD2 C 22.437 0.30 1 513 45 45 LEU N N 117.156 0.30 1 514 46 46 ASP H H 7.933 0.02 1 515 46 46 ASP HA H 4.345 0.02 1 516 46 46 ASP HB2 H 2.611 0.02 2 517 46 46 ASP HB3 H 2.774 0.02 2 518 46 46 ASP C C 177.844 0.30 1 519 46 46 ASP CA C 56.784 0.30 1 520 46 46 ASP CB C 41.130 0.30 1 521 46 46 ASP N N 117.663 0.30 1 522 47 47 ALA H H 7.380 0.02 1 523 47 47 ALA HA H 4.203 0.02 1 524 47 47 ALA HB H 1.382 0.02 1 525 47 47 ALA C C 179.300 0.30 1 526 47 47 ALA CA C 53.362 0.30 1 527 47 47 ALA CB C 19.011 0.30 1 528 47 47 ALA N N 119.795 0.30 1 529 48 48 GLN H H 7.369 0.02 1 530 48 48 GLN HA H 4.270 0.02 1 531 48 48 GLN HB2 H 1.055 0.02 2 532 48 48 GLN HB3 H 1.881 0.02 2 533 48 48 GLN HG2 H 1.228 0.02 2 534 48 48 GLN HG3 H 1.149 0.02 2 535 48 48 GLN HE21 H 6.202 0.02 1 536 48 48 GLN HE22 H 6.019 0.02 1 537 48 48 GLN C C 175.355 0.30 1 538 48 48 GLN CA C 54.026 0.30 1 539 48 48 GLN CB C 28.560 0.30 1 540 48 48 GLN CG C 33.592 0.30 1 541 48 48 GLN N N 115.955 0.30 1 542 48 48 GLN NE2 N 110.900 0.30 1 543 49 49 LYS H H 7.152 0.02 1 544 49 49 LYS HA H 4.016 0.02 1 545 49 49 LYS HB2 H 1.781 0.02 2 546 49 49 LYS HB3 H 1.847 0.02 2 547 49 49 LYS HG2 H 1.336 0.02 2 548 49 49 LYS HG3 H 1.373 0.02 2 549 49 49 LYS HD2 H 1.678 0.02 2 550 49 49 LYS HD3 H 1.632 0.02 2 551 49 49 LYS HE2 H 2.815 0.02 1 552 49 49 LYS HE3 H 2.815 0.02 1 553 49 49 LYS C C 176.255 0.30 1 554 49 49 LYS CA C 58.184 0.30 1 555 49 49 LYS CB C 32.103 0.30 1 556 49 49 LYS CG C 23.627 0.30 1 557 49 49 LYS CD C 29.094 0.30 1 558 49 49 LYS CE C 42.355 0.30 1 559 49 49 LYS N N 119.402 0.30 1 560 50 50 ASP H H 8.338 0.02 1 561 50 50 ASP HA H 4.595 0.02 1 562 50 50 ASP HB2 H 2.772 0.02 2 563 50 50 ASP HB3 H 2.576 0.02 2 564 50 50 ASP C C 175.916 0.30 1 565 50 50 ASP CA C 54.217 0.30 1 566 50 50 ASP CB C 40.309 0.30 1 567 50 50 ASP N N 117.172 0.30 1 568 51 51 VAL H H 7.604 0.02 1 569 51 51 VAL HA H 3.997 0.02 1 570 51 51 VAL HB H 2.135 0.02 1 571 51 51 VAL HG1 H 1.046 0.02 2 572 51 51 VAL HG2 H 1.045 0.02 2 573 51 51 VAL C C 177.128 0.30 1 574 51 51 VAL CA C 62.404 0.30 1 575 51 51 VAL CB C 31.921 0.30 1 576 51 51 VAL CG1 C 21.281 0.30 1 577 51 51 VAL CG2 C 21.200 0.30 1 578 51 51 VAL N N 121.648 0.30 1 579 52 52 ASP H H 8.702 0.02 1 580 52 52 ASP HA H 4.273 0.02 1 581 52 52 ASP HB2 H 2.638 0.02 2 582 52 52 ASP HB3 H 2.704 0.02 2 583 52 52 ASP CA C 58.183 0.30 1 584 52 52 ASP CB C 40.935 0.30 1 585 52 52 ASP N N 129.202 0.30 1 586 53 53 ALA H H 8.478 0.02 1 587 53 53 ALA HA H 4.012 0.02 1 588 53 53 ALA HB H 1.429 0.02 1 589 53 53 ALA C C 179.448 0.30 1 590 53 53 ALA CA C 55.053 0.30 1 591 53 53 ALA CB C 19.364 0.30 1 592 53 53 ALA N N 118.401 0.30 1 593 54 54 VAL H H 6.988 0.02 1 594 54 54 VAL HA H 3.542 0.02 1 595 54 54 VAL HB H 2.122 0.02 1 596 54 54 VAL HG1 H 0.720 0.02 2 597 54 54 VAL HG2 H 1.041 0.02 2 598 54 54 VAL C C 177.000 0.30 1 599 54 54 VAL CA C 65.220 0.30 1 600 54 54 VAL CB C 32.059 0.30 1 601 54 54 VAL CG1 C 22.265 0.30 1 602 54 54 VAL CG2 C 21.926 0.30 1 603 54 54 VAL N N 115.050 0.30 1 604 55 55 ASP H H 8.157 0.02 1 605 55 55 ASP HA H 4.278 0.02 1 606 55 55 ASP HB2 H 2.540 0.02 2 607 55 55 ASP HB3 H 2.631 0.02 2 608 55 55 ASP C C 178.307 0.30 1 609 55 55 ASP CA C 57.623 0.30 1 610 55 55 ASP CB C 41.777 0.30 1 611 55 55 ASP N N 120.834 0.30 1 612 56 56 LYS H H 8.348 0.02 1 613 56 56 LYS HA H 3.888 0.02 1 614 56 56 LYS HB2 H 1.889 0.02 2 615 56 56 LYS HB3 H 1.889 0.02 2 616 56 56 LYS HG2 H 1.411 0.02 2 617 56 56 LYS HG3 H 1.502 0.02 2 618 56 56 LYS HD2 H 1.434 0.02 2 619 56 56 LYS HD3 H 1.434 0.02 2 620 56 56 LYS HE2 H 2.954 0.02 2 621 56 56 LYS HE3 H 2.954 0.02 2 622 56 56 LYS C C 179.372 0.30 1 623 56 56 LYS CA C 59.608 0.30 1 624 56 56 LYS CB C 32.378 0.30 1 625 56 56 LYS CG C 25.291 0.30 1 626 56 56 LYS CD C 29.049 0.30 1 627 56 56 LYS CE C 41.849 0.30 1 628 56 56 LYS N N 115.672 0.30 1 629 57 57 VAL H H 7.003 0.02 1 630 57 57 VAL HA H 3.729 0.02 1 631 57 57 VAL HB H 2.169 0.02 1 632 57 57 VAL HG1 H 1.059 0.02 2 633 57 57 VAL HG2 H 0.869 0.02 2 634 57 57 VAL C C 177.541 0.30 1 635 57 57 VAL CA C 65.702 0.30 1 636 57 57 VAL CB C 31.918 0.30 1 637 57 57 VAL CG1 C 22.374 0.30 1 638 57 57 VAL CG2 C 21.247 0.30 1 639 57 57 VAL N N 118.238 0.30 1 640 58 58 MET H H 7.836 0.02 1 641 58 58 MET HA H 4.313 0.02 1 642 58 58 MET HB2 H 2.591 0.02 2 643 58 58 MET HB3 H 2.784 0.02 2 644 58 58 MET HG2 H 2.187 0.02 1 645 58 58 MET HG3 H 2.187 0.02 1 646 58 58 MET HE H 1.946 0.02 1 647 58 58 MET C C 179.857 0.30 1 648 58 58 MET CA C 56.717 0.30 1 649 58 58 MET CB C 32.366 0.30 1 650 58 58 MET CG C 30.159 0.30 1 651 58 58 MET CE C 16.983 0.30 1 652 58 58 MET N N 115.998 0.30 1 653 59 59 LYS H H 8.619 0.02 1 654 59 59 LYS HA H 4.088 0.02 1 655 59 59 LYS HB2 H 1.653 0.02 2 656 59 59 LYS HB3 H 1.710 0.02 2 657 59 59 LYS HG2 H 1.416 0.02 2 658 59 59 LYS HG3 H 1.416 0.02 2 659 59 59 LYS HD2 H 1.545 0.02 1 660 59 59 LYS HD3 H 1.545 0.02 1 661 59 59 LYS HE2 H 2.881 0.02 2 662 59 59 LYS HE3 H 2.880 0.02 2 663 59 59 LYS CA C 59.442 0.30 1 664 59 59 LYS CB C 32.504 0.30 1 665 59 59 LYS CG C 24.582 0.30 1 666 59 59 LYS CD C 29.304 0.30 1 667 59 59 LYS CE C 41.769 0.30 1 668 59 59 LYS N N 119.682 0.30 1 669 60 60 GLU H H 7.721 0.02 1 670 60 60 GLU HA H 3.936 0.02 1 671 60 60 GLU HB2 H 2.275 0.02 2 672 60 60 GLU HB3 H 1.977 0.02 2 673 60 60 GLU HG2 H 2.505 0.02 1 674 60 60 GLU HG3 H 2.505 0.02 1 675 60 60 GLU CA C 59.240 0.30 1 676 60 60 GLU CB C 30.089 0.30 1 677 60 60 GLU CG C 36.810 0.30 1 678 60 60 GLU N N 119.917 0.30 1 679 61 61 LEU H H 7.429 0.02 1 680 61 61 LEU HA H 4.023 0.02 1 681 61 61 LEU HB2 H 1.504 0.02 2 682 61 61 LEU HB3 H 1.504 0.02 2 683 61 61 LEU HG H 2.017 0.02 1 684 61 61 LEU HD1 H 0.817 0.02 2 685 61 61 LEU HD2 H 0.837 0.02 2 686 61 61 LEU C C 175.845 0.30 1 687 61 61 LEU CA C 56.515 0.30 1 688 61 61 LEU CB C 41.218 0.30 1 689 61 61 LEU CG C 26.229 0.30 1 690 61 61 LEU CD1 C 26.027 0.30 1 691 61 61 LEU CD2 C 22.655 0.30 1 692 61 61 LEU N N 116.614 0.30 1 693 62 62 ASP H H 7.423 0.02 1 694 62 62 ASP HA H 4.523 0.02 1 695 62 62 ASP HB2 H 2.645 0.02 2 696 62 62 ASP HB3 H 2.505 0.02 2 697 62 62 ASP C C 177.790 0.30 1 698 62 62 ASP CA C 55.426 0.30 1 699 62 62 ASP CB C 41.880 0.30 1 700 62 62 ASP N N 116.147 0.30 1 701 63 63 GLU H H 7.837 0.02 1 702 63 63 GLU HA H 4.136 0.02 1 703 63 63 GLU HB2 H 2.000 0.02 2 704 63 63 GLU HB3 H 2.000 0.02 2 705 63 63 GLU HG2 H 2.344 0.02 1 706 63 63 GLU HG3 H 2.344 0.02 1 707 63 63 GLU CA C 57.377 0.30 1 708 63 63 GLU CB C 29.989 0.30 1 709 63 63 GLU CG C 36.261 0.30 1 710 63 63 GLU N N 119.660 0.30 1 711 64 64 ASN H H 8.012 0.02 1 712 64 64 ASN HA H 4.862 0.02 1 713 64 64 ASN HB2 H 2.706 0.02 2 714 64 64 ASN HB3 H 2.935 0.02 2 715 64 64 ASN HD21 H 7.817 0.02 1 716 64 64 ASN HD22 H 6.934 0.02 1 717 64 64 ASN C C 176.216 0.30 1 718 64 64 ASN CA C 52.688 0.30 1 719 64 64 ASN CB C 38.185 0.30 1 720 64 64 ASN N N 118.376 0.30 1 721 64 64 ASN ND2 N 113.248 0.30 1 722 65 65 GLY H H 7.989 0.02 1 723 65 65 GLY HA2 H 3.909 0.02 2 724 65 65 GLY HA3 H 3.994 0.02 2 725 65 65 GLY C C 173.971 0.30 1 726 65 65 GLY CA C 47.136 0.30 1 727 65 65 GLY N N 107.248 0.30 1 728 66 66 ASP H H 8.233 0.02 1 729 66 66 ASP HA H 4.788 0.02 1 730 66 66 ASP HB2 H 2.769 0.02 2 731 66 66 ASP HB3 H 2.645 0.02 2 732 66 66 ASP C C 177.289 0.30 1 733 66 66 ASP CA C 54.166 0.30 1 734 66 66 ASP CB C 40.987 0.30 1 735 66 66 ASP N N 116.989 0.30 1 736 67 67 GLY H H 8.274 0.02 1 737 67 67 GLY HA2 H 3.833 0.02 2 738 67 67 GLY HA3 H 4.076 0.02 2 739 67 67 GLY C C 172.757 0.30 1 740 67 67 GLY CA C 45.216 0.30 1 741 67 67 GLY N N 108.642 0.30 1 742 68 68 GLU H H 8.404 0.02 1 743 68 68 GLU HA H 4.955 0.02 1 744 68 68 GLU HB2 H 1.897 0.02 2 745 68 68 GLU HB3 H 1.897 0.02 2 746 68 68 GLU HG2 H 2.233 0.02 2 747 68 68 GLU HG3 H 2.091 0.02 2 748 68 68 GLU C C 175.881 0.30 1 749 68 68 GLU CA C 55.365 0.30 1 750 68 68 GLU CB C 33.488 0.30 1 751 68 68 GLU CG C 36.229 0.30 1 752 68 68 GLU N N 118.614 0.30 1 753 69 69 VAL H H 9.167 0.02 1 754 69 69 VAL HA H 4.765 0.02 1 755 69 69 VAL HB H 2.324 0.02 1 756 69 69 VAL HG1 H 0.941 0.02 2 757 69 69 VAL HG2 H 0.932 0.02 2 758 69 69 VAL C C 174.820 0.30 1 759 69 69 VAL CA C 59.951 0.30 1 760 69 69 VAL CB C 34.352 0.30 1 761 69 69 VAL CG1 C 22.205 0.30 1 762 69 69 VAL CG2 C 20.373 0.30 1 763 69 69 VAL N N 117.572 0.30 1 764 70 70 ASP H H 8.292 0.02 1 765 70 70 ASP HA H 5.214 0.02 1 766 70 70 ASP HB2 H 3.354 0.02 2 767 70 70 ASP HB3 H 3.354 0.02 2 768 70 70 ASP C C 175.822 0.30 1 769 70 70 ASP CA C 51.376 0.30 1 770 70 70 ASP CB C 42.192 0.30 1 771 70 70 ASP N N 122.616 0.30 1 772 71 71 PHE H H 8.889 0.02 1 773 71 71 PHE HA H 2.751 0.02 1 774 71 71 PHE HB2 H 2.437 0.02 2 775 71 71 PHE HB3 H 2.437 0.02 2 776 71 71 PHE HD1 H 6.325 0.02 1 777 71 71 PHE HD2 H 6.325 0.02 1 778 71 71 PHE HE1 H 7.030 0.02 3 779 71 71 PHE HE2 H 6.890 0.02 3 780 71 71 PHE C C 176.387 0.30 1 781 71 71 PHE CA C 62.965 0.30 1 782 71 71 PHE CB C 39.141 0.30 1 783 71 71 PHE CD1 C 131.669 0.30 1 784 71 71 PHE CD2 C 131.669 0.30 1 785 71 71 PHE CE1 C 130.238 0.30 1 786 71 71 PHE CE2 C 127.869 0.30 1 787 71 71 PHE N N 119.243 0.30 1 788 72 72 GLN H H 8.021 0.02 1 789 72 72 GLN HA H 3.708 0.02 1 790 72 72 GLN HB2 H 2.190 0.02 2 791 72 72 GLN HB3 H 2.217 0.02 2 792 72 72 GLN HG2 H 2.404 0.02 2 793 72 72 GLN HG3 H 2.309 0.02 2 794 72 72 GLN HE21 H 7.415 0.02 1 795 72 72 GLN HE22 H 6.840 0.02 1 796 72 72 GLN C C 177.102 0.30 1 797 72 72 GLN CA C 59.275 0.30 1 798 72 72 GLN CB C 28.167 0.30 1 799 72 72 GLN CG C 34.330 0.30 1 800 72 72 GLN N N 116.655 0.30 1 801 72 72 GLN NE2 N 111.264 0.30 1 802 73 73 GLU H H 8.066 0.02 1 803 73 73 GLU N N 119.195 0.30 1 804 74 74 TYR HA H 4.086 0.02 1 805 74 74 TYR HB2 H 2.933 0.02 2 806 74 74 TYR HB3 H 2.930 0.02 2 807 74 74 TYR HD1 H 5.578 0.02 1 808 74 74 TYR HD2 H 5.578 0.02 1 809 74 74 TYR HE1 H 6.424 0.02 3 810 74 74 TYR HE2 H 6.422 0.02 3 811 74 74 TYR CA C 60.497 0.30 1 812 74 74 TYR CB C 37.826 0.30 1 813 74 74 TYR CD1 C 131.374 0.30 1 814 74 74 TYR CD2 C 131.374 0.30 1 815 74 74 TYR CE1 C 117.406 0.30 1 816 74 74 TYR CE2 C 117.406 0.30 1 817 75 75 VAL H H 8.291 0.02 1 818 75 75 VAL HA H 2.983 0.02 1 819 75 75 VAL HB H 1.483 0.02 1 820 75 75 VAL HG1 H 0.643 0.02 2 821 75 75 VAL HG2 H 0.778 0.02 2 822 75 75 VAL C C 177.295 0.30 1 823 75 75 VAL CA C 65.692 0.30 1 824 75 75 VAL CB C 30.618 0.30 1 825 75 75 VAL CG1 C 23.990 0.30 1 826 75 75 VAL CG2 C 21.785 0.30 1 827 75 75 VAL N N 120.072 0.30 1 828 76 76 VAL H H 7.571 0.02 1 829 76 76 VAL HA H 3.520 0.02 1 830 76 76 VAL HB H 2.127 0.02 1 831 76 76 VAL HG1 H 1.022 0.02 2 832 76 76 VAL HG2 H 0.895 0.02 2 833 76 76 VAL C C 178.847 0.30 1 834 76 76 VAL CA C 66.553 0.30 1 835 76 76 VAL CB C 31.388 0.30 1 836 76 76 VAL CG1 C 22.702 0.30 1 837 76 76 VAL CG2 C 21.150 0.30 1 838 76 76 VAL N N 121.367 0.30 1 839 77 77 LEU H H 7.360 0.02 1 840 77 77 LEU HA H 4.129 0.02 1 841 77 77 LEU HB2 H 1.404 0.02 1 842 77 77 LEU HB3 H 1.404 0.02 1 843 77 77 LEU HG H 1.829 0.02 1 844 77 77 LEU HD1 H 0.849 0.02 2 845 77 77 LEU HD2 H 0.877 0.02 2 846 77 77 LEU C C 179.065 0.30 1 847 77 77 LEU CA C 58.492 0.30 1 848 77 77 LEU CB C 41.296 0.30 1 849 77 77 LEU CG C 27.027 0.30 1 850 77 77 LEU CD1 C 23.403 0.30 1 851 77 77 LEU CD2 C 26.394 0.30 1 852 77 77 LEU N N 123.054 0.30 1 853 78 78 VAL H H 8.192 0.02 1 854 78 78 VAL HA H 3.273 0.02 1 855 78 78 VAL HB H 1.631 0.02 1 856 78 78 VAL HG1 H 0.357 0.02 2 857 78 78 VAL HG2 H 0.697 0.02 2 858 78 78 VAL C C 180.217 0.30 1 859 78 78 VAL CA C 67.270 0.30 1 860 78 78 VAL CB C 31.181 0.30 1 861 78 78 VAL CG1 C 22.507 0.30 1 862 78 78 VAL CG2 C 20.894 0.30 1 863 78 78 VAL N N 119.163 0.30 1 864 79 79 ALA H H 9.067 0.02 1 865 79 79 ALA HA H 3.797 0.02 1 866 79 79 ALA HB H 1.332 0.02 1 867 79 79 ALA C C 178.708 0.30 1 868 79 79 ALA CA C 55.891 0.30 1 869 79 79 ALA CB C 17.363 0.30 1 870 79 79 ALA N N 125.884 0.30 1 871 80 80 ALA H H 7.776 0.02 1 872 80 80 ALA HA H 4.124 0.02 1 873 80 80 ALA HB H 1.561 0.02 1 874 80 80 ALA C C 182.175 0.30 1 875 80 80 ALA CA C 55.423 0.30 1 876 80 80 ALA CB C 17.669 0.30 1 877 80 80 ALA N N 121.108 0.30 1 878 81 81 LEU H H 8.097 0.02 1 879 81 81 LEU HA H 4.118 0.02 1 880 81 81 LEU HB2 H 1.253 0.02 2 881 81 81 LEU HB3 H 2.012 0.02 2 882 81 81 LEU HG H 1.960 0.02 1 883 81 81 LEU HD1 H 0.818 0.02 2 884 81 81 LEU HD2 H 0.893 0.02 2 885 81 81 LEU C C 177.959 0.30 1 886 81 81 LEU CA C 57.489 0.30 1 887 81 81 LEU CB C 42.169 0.30 1 888 81 81 LEU CG C 26.618 0.30 1 889 81 81 LEU CD1 C 26.534 0.30 1 890 81 81 LEU CD2 C 23.094 0.30 1 891 81 81 LEU N N 118.519 0.30 1 892 82 82 THR H H 8.537 0.02 1 893 82 82 THR HA H 3.777 0.02 1 894 82 82 THR HB H 4.510 0.02 1 895 82 82 THR HG2 H 1.427 0.02 1 896 82 82 THR C C 176.911 0.30 1 897 82 82 THR CA C 68.058 0.30 1 898 82 82 THR CB C 67.402 0.30 1 899 82 82 THR CG2 C 22.253 0.30 1 900 82 82 THR N N 119.572 0.30 1 901 83 83 VAL H H 8.283 0.02 1 902 83 83 VAL HA H 3.730 0.02 1 903 83 83 VAL HB H 2.344 0.02 1 904 83 83 VAL HG1 H 1.206 0.02 2 905 83 83 VAL HG2 H 1.089 0.02 2 906 83 83 VAL C C 177.787 0.30 1 907 83 83 VAL CA C 67.394 0.30 1 908 83 83 VAL CB C 31.691 0.30 1 909 83 83 VAL CG1 C 23.944 0.30 1 910 83 83 VAL CG2 C 21.324 0.30 1 911 83 83 VAL N N 123.805 0.30 1 912 84 84 ALA H H 7.466 0.02 1 913 84 84 ALA HA H 4.236 0.02 1 914 84 84 ALA HB H 1.598 0.02 1 915 84 84 ALA C C 180.511 0.30 1 916 84 84 ALA CA C 55.175 0.30 1 917 84 84 ALA CB C 17.427 0.30 1 918 84 84 ALA N N 121.134 0.30 1 919 85 85 MET H H 8.549 0.02 1 920 85 85 MET HA H 3.796 0.02 1 921 85 85 MET HB2 H 1.634 0.02 2 922 85 85 MET HB3 H 1.927 0.02 2 923 85 85 MET HG2 H 1.797 0.02 2 924 85 85 MET HG3 H 1.797 0.02 2 925 85 85 MET HE H 1.592 0.02 1 926 85 85 MET CA C 59.656 0.30 1 927 85 85 MET CB C 33.653 0.30 1 928 85 85 MET CG C 31.744 0.30 1 929 85 85 MET CE C 16.471 0.30 1 930 85 85 MET N N 121.755 0.30 1 931 86 86 ASN H H 8.615 0.02 1 932 86 86 ASN HA H 4.152 0.02 1 933 86 86 ASN HB2 H 1.741 0.02 2 934 86 86 ASN HB3 H 1.750 0.02 2 935 86 86 ASN HD21 H 7.395 0.02 1 936 86 86 ASN HD22 H 7.320 0.02 1 937 86 86 ASN C C 176.834 0.30 1 938 86 86 ASN CA C 58.062 0.30 1 939 86 86 ASN CB C 39.930 0.30 1 940 86 86 ASN N N 119.410 0.30 1 941 86 86 ASN ND2 N 114.736 0.30 1 942 87 87 ASN H H 8.286 0.02 1 943 87 87 ASN HA H 4.446 0.02 1 944 87 87 ASN HB2 H 2.954 0.02 1 945 87 87 ASN HB3 H 2.954 0.02 1 946 87 87 ASN HD21 H 7.681 0.02 1 947 87 87 ASN HD22 H 6.830 0.02 1 948 87 87 ASN C C 176.906 0.30 1 949 87 87 ASN CA C 55.602 0.30 1 950 87 87 ASN CB C 37.576 0.30 1 951 87 87 ASN N N 117.077 0.30 1 952 87 87 ASN ND2 N 110.765 0.30 1 953 88 88 PHE H H 7.909 0.02 1 954 88 88 PHE HA H 4.478 0.02 1 955 88 88 PHE HB2 H 3.149 0.02 2 956 88 88 PHE HB3 H 3.294 0.02 2 957 88 88 PHE HD1 H 6.893 0.02 1 958 88 88 PHE HD2 H 6.893 0.02 1 959 88 88 PHE HE1 H 7.280 0.02 3 960 88 88 PHE HE2 H 7.280 0.02 3 961 88 88 PHE HZ H 7.245 0.02 1 962 88 88 PHE C C 177.057 0.30 1 963 88 88 PHE CA C 59.546 0.30 1 964 88 88 PHE CB C 39.611 0.30 1 965 88 88 PHE CD1 C 131.553 0.30 1 966 88 88 PHE CD2 C 131.553 0.30 1 967 88 88 PHE CE1 C 131.428 0.30 1 968 88 88 PHE CE2 C 131.428 0.30 1 969 88 88 PHE CZ C 129.731 0.30 1 970 88 88 PHE N N 119.698 0.30 1 971 89 89 PHE H H 8.049 0.02 1 972 89 89 PHE HA H 4.210 0.02 1 973 89 89 PHE HB2 H 2.929 0.02 2 974 89 89 PHE HB3 H 2.663 0.02 2 975 89 89 PHE HD1 H 7.306 0.02 3 976 89 89 PHE HD2 H 7.306 0.02 3 977 89 89 PHE HE1 H 7.059 0.02 1 978 89 89 PHE HE2 H 7.059 0.02 1 979 89 89 PHE HZ H 7.385 0.02 1 980 89 89 PHE C C 177.637 0.30 1 981 89 89 PHE CA C 58.752 0.30 1 982 89 89 PHE CB C 39.781 0.30 1 983 89 89 PHE CD1 C 130.953 0.30 1 984 89 89 PHE CD2 C 130.953 0.30 1 985 89 89 PHE CE1 C 130.661 0.30 1 986 89 89 PHE CE2 C 130.661 0.30 1 987 89 89 PHE CZ C 129.620 0.30 1 988 89 89 PHE N N 116.219 0.30 1 989 90 90 TRP H H 8.257 0.02 1 990 90 90 TRP HA H 4.528 0.02 1 991 90 90 TRP HB2 H 3.049 0.02 2 992 90 90 TRP HB3 H 3.185 0.02 2 993 90 90 TRP HD1 H 7.117 0.02 1 994 90 90 TRP HE1 H 9.553 0.02 1 995 90 90 TRP HE3 H 7.535 0.02 1 996 90 90 TRP HZ2 H 7.143 0.02 1 997 90 90 TRP HZ3 H 7.067 0.02 1 998 90 90 TRP HH2 H 7.110 0.02 1 999 90 90 TRP C C 176.741 0.30 1 1000 90 90 TRP CA C 58.109 0.30 1 1001 90 90 TRP CB C 29.720 0.30 1 1002 90 90 TRP CD1 C 127.392 0.30 1 1003 90 90 TRP CE3 C 120.318 0.30 1 1004 90 90 TRP CZ2 C 114.017 0.30 1 1005 90 90 TRP CZ3 C 121.476 0.30 1 1006 90 90 TRP CH2 C 120.809 0.30 1 1007 90 90 TRP N N 117.712 0.30 1 1008 90 90 TRP NE1 N 127.755 0.30 1 1009 91 91 GLU H H 7.988 0.02 1 1010 91 91 GLU HA H 4.428 0.02 1 1011 91 91 GLU HB2 H 2.087 0.02 2 1012 91 91 GLU HB3 H 2.143 0.02 2 1013 91 91 GLU HG2 H 2.235 0.02 2 1014 91 91 GLU HG3 H 2.295 0.02 2 1015 91 91 GLU C C 176.393 0.30 1 1016 91 91 GLU CA C 57.193 0.30 1 1017 91 91 GLU CB C 29.850 0.30 1 1018 91 91 GLU CG C 36.271 0.30 1 1019 91 91 GLU N N 120.493 0.30 1 1020 92 92 ASN H H 8.203 0.02 1 1021 92 92 ASN HA H 4.787 0.02 1 1022 92 92 ASN HB2 H 2.736 0.02 2 1023 92 92 ASN HB3 H 2.637 0.02 2 1024 92 92 ASN HD21 H 7.359 0.02 1 1025 92 92 ASN HD22 H 6.719 0.02 1 1026 92 92 ASN C C 174.284 0.30 1 1027 92 92 ASN CA C 53.198 0.30 1 1028 92 92 ASN CB C 39.233 0.30 1 1029 92 92 ASN N N 119.006 0.30 1 1030 92 92 ASN ND2 N 112.417 0.30 1 1031 93 93 SER H H 7.742 0.02 1 1032 93 93 SER HA H 4.250 0.02 1 1033 93 93 SER HB2 H 3.820 0.02 1 1034 93 93 SER HB3 H 3.820 0.02 1 1035 93 93 SER CA C 59.977 0.30 1 1036 93 93 SER CB C 64.921 0.30 1 1037 93 93 SER N N 121.229 0.30 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_3 _Spectrometer_frequency_1H 400 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'S100A1C85M, chain 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 2.818 0.151 2 4 LEU N 2.334 0.061 3 5 GLU N 2.291 0.055 4 6 THR N 2.300 0.049 5 7 ALA N 2.409 0.042 6 8 MET N 2.386 0.035 7 9 GLU N 2.372 0.034 8 10 THR N 2.248 0.044 9 11 LEU N 2.287 0.048 10 13 ASN N 2.345 0.023 11 14 VAL N 2.363 0.034 12 15 PHE N 2.343 0.025 13 16 HIS N 2.338 0.060 14 18 HIS N 2.440 0.068 15 24 ASP N 2.493 0.144 16 26 TYR N 2.329 0.056 17 28 LEU N 2.307 0.043 18 30 LYS N 2.373 0.049 19 31 LYS N 2.343 0.065 20 32 GLU N 2.377 0.031 21 34 LYS N 2.245 0.025 22 35 GLU N 2.402 0.030 23 36 LEU N 2.333 0.060 24 37 LEU N 2.524 0.034 25 38 GLN N 2.431 0.043 26 39 THR N 2.327 0.054 27 41 LEU N 2.281 0.035 28 43 GLY N 2.278 0.078 29 44 PHE N 2.180 0.019 30 46 ASP N 2.526 0.105 31 47 ALA N 2.181 0.024 32 50 ASP N 2.166 0.029 33 52 ASP N 2.160 0.023 34 53 ALA N 2.137 0.019 35 54 VAL N 2.214 0.026 36 55 ASP N 2.552 0.124 37 56 LYS N 2.394 0.035 38 57 VAL N 2.135 0.035 39 58 MET N 2.233 0.033 40 59 LYS N 2.283 0.025 41 61 LEU N 2.241 0.042 42 62 ASP N 2.263 0.067 43 65 GLY N 2.301 0.030 44 66 ASP N 2.217 0.038 45 67 GLY N 2.136 0.037 46 69 VAL N 2.510 0.081 47 70 ASP N 2.550 0.073 48 71 PHE N 2.475 0.054 49 72 GLN N 2.333 0.043 50 73 GLU N 2.501 0.099 51 76 VAL N 2.392 0.028 52 77 LEU N 2.290 0.056 53 78 VAL N 2.165 0.010 54 79 ALA N 2.221 0.033 55 83 VAL N 2.464 0.040 56 84 ALA N 2.375 0.035 57 86 ASN N 2.229 0.048 58 87 ASN N 2.307 0.017 59 88 PHE N 2.257 0.015 60 89 PHE N 2.340 0.059 61 90 TRP N 2.297 0.058 62 91 GLU N 2.260 0.027 63 92 ASN N 2.226 0.082 stop_ save_ save_heteronuclear_T1_list_2 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_3 _Spectrometer_frequency_1H 500 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'S100A1C85M, chain 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 1.754 0.168 2 4 LEU N 1.702 0.032 3 5 GLU N 1.806 0.049 4 6 THR N 1.770 0.068 5 7 ALA N 1.808 0.049 6 8 MET N 1.720 0.029 7 10 THR N 1.730 0.054 8 11 LEU N 1.745 0.026 9 13 ASN N 1.772 0.036 10 14 VAL N 1.733 0.030 11 15 PHE N 1.753 0.044 12 16 HIS N 1.773 0.042 13 18 HIS N 1.696 0.047 14 24 ASP N 1.742 0.143 15 26 TYR N 1.781 0.039 16 28 LEU N 1.872 0.072 17 30 LYS N 1.705 0.061 18 31 LYS N 1.876 0.058 19 32 GLU N 1.780 0.043 20 34 LYS N 1.771 0.053 21 35 GLU N 1.860 0.029 22 36 LEU N 1.823 0.049 23 37 LEU N 1.872 0.045 24 38 GLN N 1.839 0.037 25 39 THR N 1.798 0.044 26 41 LEU N 1.701 0.028 27 43 GLY N 1.721 0.034 28 44 PHE N 1.703 0.069 29 46 ASP N 1.948 0.094 30 47 ALA N 1.643 0.042 31 50 ASP N 1.681 0.030 32 52 ASP N 1.639 0.027 33 53 ALA N 1.732 0.050 34 54 VAL N 1.698 0.021 35 55 ASP N 1.898 0.118 36 56 LYS N 1.860 0.095 37 57 VAL N 1.691 0.027 38 58 MET N 1.788 0.055 39 59 LYS N 1.728 0.035 40 61 LEU N 1.712 0.033 41 62 ASP N 1.794 0.047 42 65 GLY N 1.774 0.034 43 66 ASP N 1.672 0.039 44 67 GLY N 1.688 0.056 45 69 VAL N 1.795 0.087 46 70 ASP N 1.948 0.053 47 71 PHE N 1.954 0.082 48 72 GLN N 1.768 0.031 49 73 GLU N 1.711 0.062 50 77 LEU N 1.835 0.054 51 78 VAL N 1.760 0.071 52 79 ALA N 1.790 0.065 53 83 VAL N 1.765 0.035 54 84 ALA N 1.776 0.044 55 86 ASN N 1.750 0.023 56 87 ASN N 1.795 0.039 57 88 PHE N 1.751 0.058 58 89 PHE N 1.734 0.028 59 90 TRP N 1.710 0.024 60 91 GLU N 1.788 0.031 61 92 ASN N 1.742 0.060 stop_ save_ save_heteronuclear_T1_list_3 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_3 _Spectrometer_frequency_1H 700 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'S100A1C85M, chain 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 1.496 0.140 2 4 LEU N 1.186 0.028 3 5 GLU N 1.209 0.021 4 6 THR N 1.190 0.030 5 7 ALA N 1.178 0.023 6 8 MET N 1.128 0.017 7 9 GLU N 1.153 0.012 8 10 THR N 1.158 0.031 9 11 LEU N 1.157 0.015 10 13 ASN N 1.166 0.025 11 14 VAL N 1.146 0.017 12 15 PHE N 1.165 0.023 13 16 HIS N 1.172 0.031 14 18 HIS N 1.204 0.024 15 24 ASP N 1.560 0.127 16 26 TYR N 1.321 0.041 17 28 LEU N 1.162 0.021 18 30 LYS N 1.164 0.030 19 31 LYS N 1.257 0.021 20 32 GLU N 1.213 0.024 21 34 LYS N 1.134 0.016 22 35 GLU N 1.183 0.015 23 36 LEU N 1.180 0.021 24 37 LEU N 1.202 0.014 25 38 GLN N 1.219 0.013 26 39 THR N 1.146 0.009 27 41 LEU N 1.197 0.037 28 43 GLY N 1.134 0.023 29 44 PHE N 1.136 0.017 30 46 ASP N 1.525 0.089 31 47 ALA N 1.150 0.024 32 50 ASP N 1.110 0.008 33 52 ASP N 1.113 0.019 34 53 ALA N 1.233 0.015 35 54 VAL N 1.201 0.014 36 55 ASP N 1.486 0.096 37 56 LYS N 1.313 0.037 38 57 VAL N 1.100 0.010 39 58 MET N 1.134 0.014 40 59 LYS N 1.110 0.017 41 61 LEU N 1.107 0.004 42 62 ASP N 1.121 0.019 43 65 GLY N 1.120 0.013 44 66 ASP N 1.201 0.017 45 67 GLY N 1.333 0.055 46 69 VAL N 1.558 0.112 47 70 ASP N 1.607 0.081 48 71 PHE N 1.581 0.057 49 72 GLN N 1.378 0.048 50 73 GLU N 1.183 0.016 51 75 VAL N 1.202 0.021 52 77 LEU N 1.120 0.013 53 78 VAL N 1.104 0.013 54 80 ALA N 1.181 0.013 55 82 THR N 1.139 0.009 56 83 VAL N 1.134 0.014 57 84 ALA N 1.210 0.009 58 86 ASN N 1.123 0.011 59 87 ASN N 1.138 0.014 60 88 PHE N 1.132 0.013 61 89 PHE N 1.181 0.028 62 90 TRP N 1.188 0.020 63 91 GLU N 1.312 0.026 64 92 ASN N 1.796 0.098 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_3 _Spectrometer_frequency_1H 400 _T2_coherence_type Nxy _T2_value_units s _Mol_system_component_name 'S100A1C85M, 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 4 LEU N 10.807 0.545 . . 2 5 GLU N 10.933 0.187 . . 3 6 THR N 9.769 0.343 . . 4 7 ALA N 10.592 0.280 . . 5 8 MET N 11.147 0.120 . . 6 9 GLU N 10.253 0.086 . . 7 10 THR N 11.018 0.160 . . 8 11 LEU N 11.108 0.200 . . 9 13 ASN N 11.656 0.238 . . 10 14 VAL N 11.691 0.169 . . 11 15 PHE N 11.252 0.229 . . 12 16 HIS N 10.760 0.307 . . 13 18 HIS N 9.864 0.237 . . 14 24 ASP N 9.870 0.536 . . 15 26 TYR N 10.416 0.312 . . 16 28 LEU N 12.594 0.086 . . 17 30 LYS N 11.473 0.290 . . 18 31 LYS N 10.165 0.556 . . 19 34 LYS N 10.901 0.204 . . 20 35 GLU N 10.398 0.082 . . 21 36 LEU N 10.392 0.184 . . 22 37 LEU N 10.543 0.266 . . 23 38 GLN N 9.664 0.310 . . 24 39 THR N 8.858 0.297 . . 25 41 LEU N 10.122 0.296 . . 26 42 SER N 8.585 0.098 . . 27 43 GLY N 9.585 0.225 . . 28 44 PHE N 8.928 0.157 . . 29 46 ASP N 9.961 0.083 . . 30 47 ALA N 9.954 0.239 . . 31 48 GLN N 9.328 0.216 . . 32 49 LYS N 8.401 0.100 . . 33 50 ASP N 9.259 0.081 . . 34 52 ASP N 10.233 0.490 . . 35 53 ALA N 10.537 0.186 . . 36 54 VAL N 9.483 0.128 . . 37 55 ASP N 10.677 0.172 . . 38 56 LYS N 10.354 0.157 . . 39 57 VAL N 9.942 0.113 . . 40 58 MET N 10.238 0.253 . . 41 61 LEU N 10.125 0.203 . . 42 62 ASP N 9.565 0.057 . . 43 63 GLU N 9.957 0.111 . . 44 65 GLY N 9.325 0.175 . . 45 66 ASP N 9.182 0.234 . . 46 67 GLY N 7.670 0.106 . . 47 68 GLU N 8.926 0.125 . . 48 69 VAL N 9.364 0.242 . . 49 70 ASP N 10.889 0.119 . . 50 71 PHE N 10.747 0.441 . . 51 72 GLN N 9.997 0.072 . . 52 73 GLU N 10.638 0.124 . . 53 75 VAL N 11.301 0.371 . . 54 77 LEU N 11.074 0.223 . . 55 78 VAL N 8.579 0.127 . . 56 79 ALA N 9.696 0.169 . . 57 80 ALA N 3.466 0.029 . . 58 82 THR N 10.798 0.092 . . 59 83 VAL N 10.697 0.172 . . 60 87 ASN N 10.477 0.098 . . 61 88 PHE N 10.274 0.164 . . 62 89 PHE N 10.444 0.244 . . 63 90 TRP N 10.283 0.095 . . 64 91 GLU N 8.600 0.090 . . 65 92 ASN N 6.673 0.125 . . stop_ save_ save_heteronuclear_T2_list_2 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_3 _Spectrometer_frequency_1H 500 _T2_coherence_type Nxy _T2_value_units s _Mol_system_component_name 'S100A1C85M, 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 3 GLU N 10.586 0.539 . . 2 4 LEU N 10.687 0.246 . . 3 5 GLU N 10.920 0.174 . . 4 6 THR N 11.105 0.168 . . 5 7 ALA N 11.519 0.160 . . 6 8 MET N 11.143 0.090 . . 7 10 THR N 11.266 0.083 . . 8 11 LEU N 11.310 0.085 . . 9 13 ASN N 11.589 0.116 . . 10 14 VAL N 11.333 0.095 . . 11 15 PHE N 11.450 0.134 . . 12 16 HIS N 11.606 0.131 . . 13 18 HIS N 10.413 0.105 . . 14 24 ASP N 12.434 0.499 . . 15 26 TYR N 9.950 0.170 . . 16 28 LEU N 13.241 0.176 . . 17 30 LYS N 10.715 0.299 . . 18 31 LYS N 10.258 0.226 . . 19 32 GLU N 10.632 0.065 . . 20 34 LYS N 11.038 0.054 . . 21 35 GLU N 10.998 0.113 . . 22 36 LEU N 10.747 0.052 . . 23 37 LEU N 10.406 0.079 . . 24 38 GLN N 10.783 0.073 . . 25 39 THR N 10.511 0.089 . . 26 41 LEU N 9.624 0.050 . . 27 43 GLY N 10.565 0.255 . . 28 44 PHE N 9.867 0.075 . . 29 46 ASP N 9.874 0.224 . . 30 47 ALA N 9.249 0.085 . . 31 50 ASP N 9.700 0.105 . . 32 52 ASP N 9.257 0.084 . . 33 53 ALA N 8.651 0.070 . . 34 54 VAL N 9.284 0.081 . . 35 55 ASP N 10.378 0.164 . . 36 56 LYS N 10.484 0.050 . . 37 57 VAL N 9.444 0.110 . . 38 58 MET N 10.795 0.160 . . 39 59 LYS N 10.795 0.037 . . 40 61 LEU N 10.346 0.100 . . 41 62 ASP N 10.837 0.156 . . 42 65 GLY N 10.601 0.090 . . 43 66 ASP N 9.964 0.068 . . 44 67 GLY N 9.268 0.088 . . 45 69 VAL N 9.586 0.126 . . 46 70 ASP N 8.924 0.123 . . 47 71 PHE N 8.223 0.100 . . 48 72 GLN N 8.802 0.105 . . 49 73 GLU N 9.748 0.163 . . 50 77 LEU N 10.853 0.113 . . 51 78 VAL N 10.362 0.060 . . 52 79 ALA N 10.670 0.120 . . 53 82 THR N 11.549 0.077 . . 54 83 VAL N 11.225 0.102 . . 55 84 ALA N 11.330 0.149 . . 56 86 ASN N 11.065 0.102 . . 57 87 ASN N 11.202 0.102 . . 58 88 PHE N 10.503 0.065 . . 59 89 PHE N 10.976 0.117 . . 60 90 TRP N 10.582 0.138 . . 61 91 GLU N 8.484 0.031 . . 62 92 ASN N 5.083 0.074 . . stop_ save_ save_heteronuclear_T2_list_3 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_3 _Spectrometer_frequency_1H 700 _T2_coherence_type Nxy _T2_value_units s _Mol_system_component_name 'S100A1C85M, 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 3 GLU N 12.354 0.175 . . 2 4 LEU N 12.736 0.080 . . 3 5 GLU N 13.046 0.065 . . 4 6 THR N 12.601 0.048 . . 5 7 ALA N 13.654 0.033 . . 6 8 MET N 12.959 0.096 . . 7 9 GLU N 12.513 0.060 . . 8 10 THR N 13.390 0.084 . . 9 11 LEU N 13.571 0.111 . . 10 13 ASN N 13.599 0.081 . . 11 14 VAL N 13.431 0.055 . . 12 15 PHE N 13.973 0.127 . . 13 16 HIS N 14.077 0.079 . . 14 18 HIS N 13.180 0.129 . . 15 24 ASP N 17.083 0.286 . . 16 26 TYR N 12.291 0.179 . . 17 28 LEU N 17.981 0.174 . . 18 30 LYS N 12.559 0.128 . . 19 31 LYS N 12.352 0.124 . . 20 32 GLU N 12.457 0.098 . . 21 34 LYS N 12.246 0.053 . . 22 35 GLU N 12.508 0.058 . . 23 36 LEU N 12.457 0.080 . . 24 37 LEU N 11.961 0.064 . . 25 38 GLN N 12.655 0.056 . . 26 39 THR N 12.146 0.057 . . 27 41 LEU N 11.298 0.109 . . 28 43 GLY N 12.073 0.112 . . 29 44 PHE N 11.079 0.052 . . 30 46 ASP N 12.167 0.109 . . 31 47 ALA N 11.006 0.057 . . 32 48 GLN N 11.466 0.054 . . 33 50 ASP N 11.206 0.068 . . 34 52 ASP N 10.727 0.124 . . 35 53 ALA N 9.836 0.039 . . 36 54 VAL N 11.080 0.071 . . 37 55 ASP N 13.325 0.087 . . 38 56 LYS N 12.131 0.070 . . 39 57 VAL N 11.169 0.053 . . 40 58 MET N 12.226 0.082 . . 41 59 LYS N 12.408 0.056 . . 42 61 LEU N 11.848 0.085 . . 43 62 ASP N 12.451 0.104 . . 44 65 GLY N 12.077 0.094 . . 45 66 ASP N 11.551 0.051 . . 46 67 GLY N 10.827 0.037 . . 47 69 VAL N 11.306 0.146 . . 48 70 ASP N 10.868 0.109 . . 49 71 PHE N 10.020 0.058 . . 50 72 GLN N 10.552 0.051 . . 51 73 GLU N 11.446 0.091 . . 52 77 LEU N 12.717 0.110 . . 53 78 VAL N 12.086 0.079 . . 54 79 ALA N 12.682 0.052 . . 55 83 VAL N 13.432 0.089 . . 56 84 ALA N 12.376 0.077 . . 57 86 ASN N 12.760 0.091 . . 58 87 ASN N 12.757 0.083 . . 59 88 PHE N 12.320 0.057 . . 60 89 PHE N 13.264 0.129 . . 61 90 TRP N 13.020 0.135 . . 62 91 GLU N 9.739 0.033 . . 63 92 ASN N 5.841 0.102 . . 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_3 _Spectrometer_frequency_1H 400 _Mol_system_component_name 'S100A1C85M, chain 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 -0.655 0.039 5 GLU -0.685 0.039 6 THR -0.848 0.064 7 ALA -0.849 0.037 8 MET -0.755 0.037 9 GLU -0.746 0.020 10 THR -0.761 0.034 11 LEU -0.663 0.030 13 ASN 0.834 0.036 14 VAL 0.845 0.037 15 PHE 0.790 0.039 16 HIS 0.869 0.060 18 HIS 0.682 0.043 24 ASP 0.700 0.077 26 TYR 0.626 0.035 28 LEU 0.661 0.053 30 LYS 0.659 0.065 31 LYS 0.710 0.024 32 GLU 0.689 0.035 34 LYS 0.757 0.034 35 GLU 0.781 0.033 36 LEU 0.811 0.035 37 LEU 0.780 0.038 38 GLN 0.806 0.055 39 THR 0.806 0.037 41 LEU 0.671 0.067 42 SER 0.713 0.021 43 GLY 0.855 0.052 44 PHE 0.747 0.042 46 ASP 0.723 0.030 47 ALA 0.650 0.030 48 GLN 0.726 0.045 49 LYS 0.522 0.021 50 ASP 0.643 0.027 52 ASP 0.754 0.037 53 ALA 0.784 0.028 54 VAL 0.799 0.044 55 ASP 0.747 0.033 56 LYS 0.656 0.029 57 VAL 0.599 0.029 58 MET 0.757 0.043 59 LYS 0.769 0.021 61 LEU 0.656 0.034 62 ASP 0.715 0.037 63 GLU 0.676 0.027 65 GLY 0.590 0.030 66 ASP 0.688 0.040 67 GLY 0.650 0.034 68 GLU 0.621 0.029 69 VAL 0.589 0.057 70 ASP 0.746 0.024 71 PHE 0.698 0.044 72 GLN 0.768 0.034 73 GLU 0.789 0.034 75 VAL 0.733 0.031 77 LEU 0.764 0.044 78 VAL 0.646 0.027 79 ALA 0.732 0.034 82 THR 0.782 0.034 83 VAL 0.736 0.044 84 ALA 0.833 0.042 87 ASN 0.777 0.028 88 PHE 0.744 0.027 89 PHE 0.745 0.044 90 TRP 0.741 0.034 91 GLU 0.536 0.013 92 ASN 0.062 0.021 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_3 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'S100A1C85M, chain 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 0.619 0.066 4 LEU 0.761 0.032 5 GLU 0.679 0.029 6 THR 0.872 0.038 7 ALA 0.887 0.025 8 MET 0.809 0.025 9 GLU 0.770 0.015 10 THR 0.829 0.022 11 LEU 0.788 0.026 13 ASN 0.813 0.025 14 VAL 0.826 0.023 15 PHE 0.827 0.027 16 HIS 0.789 0.032 18 HIS 0.753 0.031 24 ASP 0.671 0.045 26 TYR 0.688 0.036 28 LEU 0.651 0.049 30 LYS 0.744 0.041 31 LYS 0.799 0.049 32 GLU 0.731 0.021 34 LYS 0.726 0.021 35 GLU 0.753 0.029 36 LEU 0.750 0.021 37 LEU 0.761 0.023 38 GLN 0.800 0.032 39 THR 0.856 0.031 41 LEU 0.822 0.026 43 GLY 0.866 0.057 44 PHE 0.757 0.015 46 ASP 0.789 0.029 47 ALA 0.758 0.025 48 GLN 0.732 0.021 50 ASP 0.634 0.019 52 ASP 0.659 0.021 53 ALA 0.506 0.015 54 VAL 0.640 0.018 55 ASP 0.735 0.030 56 LYS 0.715 0.020 57 VAL 0.815 0.030 58 MET 0.740 0.024 59 LYS 0.694 0.019 61 LEU 0.736 0.025 62 ASP 0.671 0.026 65 GLY 0.698 0.025 66 ASP 0.787 0.025 67 GLY 0.652 0.019 69 VAL 0.647 0.024 70 ASP 0.694 0.024 71 PHE 0.663 0.021 72 GLN 0.704 0.025 73 GLU 0.710 0.054 75 VAL 0.805 0.016 77 LEU 0.843 0.037 78 VAL 0.700 0.020 79 ALA 0.712 0.028 83 VAL 0.690 0.028 84 ALA 0.786 0.026 86 ASN 0.780 0.024 87 ASN 0.786 0.020 88 PHE 0.767 0.019 89 PHE 0.698 0.024 90 TRP 0.748 0.025 91 GLU 0.608 0.010 92 ASN 0.114 0.014 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_3 _Spectrometer_frequency_1H 700 _Mol_system_component_name 'S100A1C85M, chain 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 0.742 0.022 4 LEU 0.786 0.013 5 GLU 0.865 0.014 6 THR 0.887 0.013 7 ALA 0.927 0.009 8 MET 0.899 0.011 9 GLU 0.812 0.006 10 THR 0.873 0.009 11 LEU 0.814 0.010 13 ASN 0.813 0.009 14 VAL 0.880 0.008 15 PHE 0.911 0.013 16 HIS 0.882 0.013 18 HIS 0.867 0.012 24 ASP 0.648 0.013 26 TYR 0.734 0.015 28 LEU 0.873 0.019 30 LYS 0.769 0.017 31 LYS 0.877 0.016 32 GLU 0.824 0.009 34 LYS 0.760 0.009 35 GLU 0.859 0.012 36 LEU 0.859 0.011 37 LEU 0.920 0.011 38 GLN 0.846 0.011 39 THR 0.836 0.011 41 LEU 0.894 0.010 43 GLY 0.862 0.023 44 PHE 0.906 0.008 46 ASP 0.772 0.009 47 ALA 0.771 0.009 48 GLN 0.808 0.010 50 ASP 0.748 0.009 52 ASP 0.739 0.008 53 ALA 0.493 0.007 54 VAL 0.619 0.007 55 ASP 0.863 0.011 56 LYS 0.809 0.007 57 VAL 0.824 0.011 58 MET 0.866 0.011 59 LYS 0.807 0.009 61 LEU 0.881 0.011 62 ASP 0.863 0.013 65 GLY 0.864 0.012 66 ASP 0.713 0.009 67 GLY 0.774 0.009 69 VAL 0.691 0.009 70 ASP 0.736 0.010 71 PHE 0.660 0.008 72 GLN 0.769 0.009 73 GLU 0.725 0.018 77 LEU 0.837 0.014 78 VAL 0.780 0.009 79 ALA 0.815 0.011 83 VAL 0.998 0.014 84 ALA 0.828 0.021 86 ASN 0.820 0.010 87 ASN 0.838 0.009 88 PHE 0.894 0.008 89 PHE 0.813 0.012 90 TRP 0.810 0.027 91 GLU 0.616 0.004 92 ASN 0.902 0.012 stop_ save_