data_18545 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Calcium saturated form of human C85M S100A1 mutant ; _BMRB_accession_number 18545 _BMRB_flat_file_name bmr18545.str _Entry_type original _Submission_date 2012-06-25 _Accession_date 2012-06-25 _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 Ruszczynska-Bartnik Katarzyna . . 2 Budzinska Monika . . 3 Zdanowski Konrad . . 4 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" 516 "13C chemical shifts" 385 "15N chemical shifts" 94 "T1 relaxation values" 218 "T2 relaxation values" 216 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-06-24 original author . stop_ _Original_release_date 2013-06-24 save_ ############################# # Citation for this entry # ############################# save_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of human holo-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 Ruszczynska-Bartnik Katarzyna . . 2 Ejchart Andrzej . . 3 Budzinska Monika . . 4 Zdanowski Konrad . . 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 'C85M_S100A1 dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C85M_S100A1, 1' $S100A1C85M 'C85M_S100A1, 2' $S100A1C85M '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_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_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 MET 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 2015-01-29 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 18087 S100A1C85M 100.00 93 100.00 100.00 4.06e-58 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 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_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CA (CALCIUM ION)" _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state 'not present' _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 $S100A1C85M Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $S100A1C85M 'recombinant technology' . Escherichia coli . pET30a+ 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 $S100A1C85M 1 mM '[U-98% 13C; U-98% 15N]' TRIS 50 mM '[U-99% 2H]' 'sodium chloride' 50 mM 'natural abundance' 'CALCIUM ION' 10 mM 'natural abundance' D2O 10 % '[U-99% 2H]' 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 $S100A1C85M 1 mM '[U-98% 13C; U-98% 15N]' TRIS 50 mM '[U-99% 2H]' 'sodium chloride' 50 mM 'natural abundance' 'CALCIUM ION' 10 mM 'natural abundance' D2O 100 % '[U-99% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100A1C85M 1 mM '[U-99% 15N]' TRIS 50 mM [U-2H] 'sodium chloride' 50 mM 'natural abundance' 'CALCIUM ION' 10 mM 'natural abundance' D2O 10 % '[U-99% 2H]' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . http://www.cgl.ucsf.edu/home/sparky/ stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . http://cara.nmr-software.org/portal/ stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/NMRPipe/ stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Peter Guntert' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.26 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . http://nmr.cit.nih.gov/xplor-nih/ stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 400 _Details . save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ save_NMR_spectrometer3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR System' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_1H-15N_HSQC_type_NOE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC type NOE' _Sample_label $sample_3 save_ save_1H-15N_HSQC_type_R1/R2_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC type R1/R2' _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' 0.05 . M pH 7.0 0.1 pH pressure 1 . atm temperature 310 0.1 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 . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D CBCA(CO)NH' '3D HNCO' '3D HBHA(CO)NH' '3D HN(CO)CA' 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 'C85M_S100A1, 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 3.910 0.020 2 2 1 1 GLY HA3 H 3.911 0.020 2 3 1 1 GLY CA C 43.261 0.3 1 4 2 2 SER HA H 4.730 0.020 1 5 2 2 SER HB2 H 4.040 0.020 2 6 2 2 SER HB3 H 4.698 0.020 2 7 2 2 SER C C 175.229 0.3 1 8 2 2 SER CA C 57.378 0.3 1 9 2 2 SER CB C 65.034 0.3 1 10 3 3 GLU H H 9.471 0.020 1 11 3 3 GLU HA H 4.117 0.020 1 12 3 3 GLU HB2 H 2.182 0.020 2 13 3 3 GLU HB3 H 2.033 0.020 2 14 3 3 GLU HG2 H 2.448 0.020 2 15 3 3 GLU HG3 H 2.315 0.020 2 16 3 3 GLU C C 179.399 0.3 1 17 3 3 GLU CA C 60.354 0.3 1 18 3 3 GLU CB C 29.5 0.3 1 19 3 3 GLU CG C 37.205 0.3 1 20 3 3 GLU N N 123.610 0.3 1 21 4 4 LEU H H 8.801 0.020 1 22 4 4 LEU HA H 4.086 0.020 1 23 4 4 LEU HB2 H 1.692 0.020 2 24 4 4 LEU HB3 H 1.878 0.020 2 25 4 4 LEU HG H 1.751 0.020 1 26 4 4 LEU HD1 H 0.863 0.020 2 27 4 4 LEU HD2 H 0.977 0.020 2 28 4 4 LEU C C 178.328 0.3 1 29 4 4 LEU CA C 58.08 0.3 1 30 4 4 LEU CB C 42.693 0.3 1 31 4 4 LEU CG C 27.319 0.3 1 32 4 4 LEU CD1 C 25.041 0.3 1 33 4 4 LEU CD2 C 24.22 0.3 1 34 4 4 LEU N N 119.878 0.3 1 35 5 5 GLU H H 8.285 0.020 1 36 5 5 GLU HA H 3.996 0.020 1 37 5 5 GLU HB2 H 2.274 0.020 2 38 5 5 GLU HB3 H 2.092 0.020 2 39 5 5 GLU HG2 H 2.163 0.020 2 40 5 5 GLU HG3 H 2.565 0.020 2 41 5 5 GLU C C 179.039 0.3 1 42 5 5 GLU CA C 60.008 0.3 1 43 5 5 GLU CB C 29.486 0.3 1 44 5 5 GLU CG C 37.688 0.3 1 45 5 5 GLU N N 118.960 0.3 1 46 6 6 THR H H 8.361 0.020 1 47 6 6 THR HA H 3.998 0.020 1 48 6 6 THR HB H 4.374 0.020 1 49 6 6 THR HG2 H 1.249 0.020 1 50 6 6 THR C C 176.342 0.3 1 51 6 6 THR CA C 66.497 0.3 1 52 6 6 THR CB C 68.598 0.3 1 53 6 6 THR CG2 C 21.69 0.3 1 54 6 6 THR N N 116.120 0.3 1 55 7 7 ALA H H 8.093 0.020 1 56 7 7 ALA HA H 4.199 0.020 1 57 7 7 ALA HB H 1.628 0.020 1 58 7 7 ALA CA C 55.685 0.3 1 59 7 7 ALA CB C 18.083 0.3 1 60 7 7 ALA N N 126.233 0.3 1 61 8 8 MET H H 8.260 0.020 1 62 8 8 MET HA H 3.819 0.020 1 63 8 8 MET HB2 H 2.202 0.020 2 64 8 8 MET HB3 H 2.264 0.020 2 65 8 8 MET HG2 H 2.652 0.020 2 66 8 8 MET HG3 H 2.466 0.020 2 67 8 8 MET HE H 1.869 0.020 1 68 8 8 MET CA C 60.88 0.3 1 69 8 8 MET CB C 34.27 0.3 1 70 8 8 MET CG C 31.532 0.3 1 71 8 8 MET CE C 17.172 0.3 1 72 8 8 MET N N 117.521 0.3 1 73 9 9 GLU H H 8.277 0.020 1 74 9 9 GLU HA H 3.911 0.020 1 75 9 9 GLU HB2 H 2.273 0.020 2 76 9 9 GLU HB3 H 2.100 0.020 2 77 9 9 GLU HG2 H 2.273 0.020 2 78 9 9 GLU HG3 H 2.504 0.020 2 79 9 9 GLU C C 178.952 0.3 1 80 9 9 GLU CA C 59.875 0.3 1 81 9 9 GLU CB C 29.65 0.3 1 82 9 9 GLU CG C 36.908 0.3 1 83 9 9 GLU N N 117.889 0.3 1 84 10 10 THR H H 8.386 0.020 1 85 10 10 THR HA H 4.074 0.020 1 86 10 10 THR HB H 4.587 0.020 1 87 10 10 THR HG2 H 1.246 0.020 1 88 10 10 THR C C 175.547 0.3 1 89 10 10 THR CA C 67.39 0.3 1 90 10 10 THR CB C 68.717 0.3 1 91 10 10 THR CG2 C 22.789 0.3 1 92 10 10 THR N N 118.101 0.3 1 93 11 11 LEU H H 8.133 0.020 1 94 11 11 LEU HA H 3.942 0.020 1 95 11 11 LEU HB2 H 2.585 0.020 2 96 11 11 LEU HB3 H 1.447 0.020 2 97 11 11 LEU HG H 2.246 0.020 1 98 11 11 LEU HD1 H 0.758 0.020 2 99 11 11 LEU HD2 H 0.818 0.020 2 100 11 11 LEU C C 180.890 0.3 1 101 11 11 LEU CA C 59.187 0.3 1 102 11 11 LEU CB C 41.81 0.3 1 103 11 11 LEU CG C 27.211 0.3 1 104 11 11 LEU CD1 C 24.351 0.3 1 105 11 11 LEU CD2 C 24.676 0.3 1 106 11 11 LEU N N 119.752 0.3 1 107 12 12 ILE H H 7.707 0.020 1 108 12 12 ILE HA H 3.930 0.020 1 109 12 12 ILE HB H 2.070 0.020 1 110 12 12 ILE HG12 H 0.873 0.020 2 111 12 12 ILE HG13 H 0.972 0.020 2 112 12 12 ILE HG2 H 0.855 0.020 1 113 12 12 ILE HD1 H 0.858 0.020 1 114 12 12 ILE C C 177.898 0.3 1 115 12 12 ILE CA C 65.627 0.3 1 116 12 12 ILE CB C 39.408 0.3 1 117 12 12 ILE CG1 C 30.965 0.3 1 118 12 12 ILE CG2 C 17.897 0.3 1 119 12 12 ILE CD1 C 14.339 0.3 1 120 12 12 ILE N N 119.545 0.3 1 121 13 13 ASN H H 9.099 0.020 1 122 13 13 ASN HA H 4.556 0.020 1 123 13 13 ASN HB2 H 3.015 0.020 2 124 13 13 ASN HB3 H 2.910 0.020 2 125 13 13 ASN HD21 H 7.715 0.020 1 126 13 13 ASN HD22 H 6.975 0.020 1 127 13 13 ASN C C 178.891 0.3 1 128 13 13 ASN CA C 56.39 0.3 1 129 13 13 ASN CB C 37.952 0.3 1 130 13 13 ASN N N 121.759 0.3 1 131 13 13 ASN ND2 N 111.629 0.3 1 132 14 14 VAL H H 8.982 0.020 1 133 14 14 VAL HA H 3.815 0.020 1 134 14 14 VAL HB H 2.148 0.020 1 135 14 14 VAL HG1 H 1.095 0.020 2 136 14 14 VAL HG2 H 1.079 0.020 2 137 14 14 VAL C C 177.122 0.3 1 138 14 14 VAL CA C 66.438 0.3 1 139 14 14 VAL CB C 31.745 0.3 1 140 14 14 VAL CG1 C 23.558 0.3 1 141 14 14 VAL CG2 C 22.403 0.3 1 142 14 14 VAL N N 120.595 0.3 1 143 15 15 PHE H H 6.989 0.020 1 144 15 15 PHE HA H 3.464 0.020 1 145 15 15 PHE HB2 H 2.390 0.020 2 146 15 15 PHE HB3 H 3.021 0.020 2 147 15 15 PHE HD1 H 5.484 0.020 1 148 15 15 PHE HD2 H 5.484 0.020 1 149 15 15 PHE HE1 H 6.719 0.020 1 150 15 15 PHE HZ H 7.299 0.020 1 151 15 15 PHE C C 177.288 0.3 1 152 15 15 PHE CA C 62.665 0.3 1 153 15 15 PHE CB C 39.294 0.3 1 154 15 15 PHE CD1 C 131.533 0.3 1 155 15 15 PHE CD2 C 131.533 0.3 1 156 15 15 PHE CE1 C 131.309 0.3 1 157 15 15 PHE CZ C 129.305 0.3 1 158 15 15 PHE N N 117.585 0.3 1 159 16 16 HIS H H 7.815 0.020 1 160 16 16 HIS HA H 4.792 0.020 1 161 16 16 HIS HB2 H 2.881 0.020 2 162 16 16 HIS HB3 H 3.059 0.020 2 163 16 16 HIS HD2 H 7.076 0.020 1 164 16 16 HIS C C 177.242 0.3 1 165 16 16 HIS CA C 58.296 0.3 1 166 16 16 HIS CB C 28.385 0.3 1 167 16 16 HIS CD2 C 124.152 0.3 1 168 16 16 HIS N N 114.928 0.3 1 169 17 17 ALA H H 8.109 0.020 1 170 17 17 ALA HA H 4.029 0.020 1 171 17 17 ALA HB H 1.309 0.020 1 172 17 17 ALA C C 178.803 0.3 1 173 17 17 ALA CA C 54.061 0.3 1 174 17 17 ALA CB C 17.78 0.3 1 175 17 17 ALA N N 123.335 0.3 1 176 18 18 HIS H H 7.049 0.020 1 177 18 18 HIS HA H 4.378 0.020 1 178 18 18 HIS HB2 H 2.861 0.020 2 179 18 18 HIS HB3 H 2.479 0.020 2 180 18 18 HIS HD2 H 6.837 0.020 1 181 18 18 HIS C C 175.536 0.3 1 182 18 18 HIS CA C 57.392 0.3 1 183 18 18 HIS CB C 32.54 0.3 1 184 18 18 HIS CD2 C 127.881 0.3 1 185 18 18 HIS N N 113.591 0.3 1 186 19 19 SER H H 8.465 0.020 1 187 19 19 SER HA H 3.656 0.020 1 188 19 19 SER HB2 H 2.083 0.020 2 189 19 19 SER HB3 H 3.037 0.020 2 190 19 19 SER C C 176.740 0.3 1 191 19 19 SER CA C 61.272 0.3 1 192 19 19 SER CB C 61.235 0.3 1 193 19 19 SER N N 113.634 0.3 1 194 20 20 GLY H H 7.756 0.020 1 195 20 20 GLY HA2 H 4.094 0.020 2 196 20 20 GLY HA3 H 3.749 0.020 2 197 20 20 GLY C C 173.486 0.3 1 198 20 20 GLY CA C 45.321 0.3 1 199 20 20 GLY N N 111.629 0.3 1 200 21 21 LYS H H 7.206 0.020 1 201 21 21 LYS HA H 3.908 0.020 1 202 21 21 LYS HB2 H 1.858 0.020 2 203 21 21 LYS HB3 H 2.113 0.020 2 204 21 21 LYS HG2 H 1.427 0.020 2 205 21 21 LYS HG3 H 1.322 0.020 2 206 21 21 LYS HD2 H 1.582 0.020 2 207 21 21 LYS HD3 H 1.787 0.020 2 208 21 21 LYS HE2 H 2.928 0.020 2 209 21 21 LYS HE3 H 2.928 0.020 2 210 21 21 LYS C C 177.124 0.3 1 211 21 21 LYS CA C 59.398 0.3 1 212 21 21 LYS CB C 32.631 0.3 1 213 21 21 LYS CG C 25.334 0.3 1 214 21 21 LYS CD C 29.186 0.3 1 215 21 21 LYS CE C 41.998 0.3 1 216 21 21 LYS N N 122.117 0.3 1 217 22 22 GLU H H 9.370 0.020 1 218 22 22 GLU HA H 4.656 0.020 1 219 22 22 GLU HB2 H 1.801 0.020 2 220 22 22 GLU HB3 H 1.990 0.020 2 221 22 22 GLU HG2 H 2.096 0.020 2 222 22 22 GLU HG3 H 1.880 0.020 2 223 22 22 GLU CA C 54.156 0.3 1 224 22 22 GLU CB C 33.103 0.3 1 225 22 22 GLU CG C 34.712 0.3 1 226 22 22 GLU N N 115.840 0.3 1 227 23 23 GLY HA2 H 3.935 0.020 2 228 23 23 GLY HA3 H 3.672 0.020 2 229 23 23 GLY CA C 45.829 0.3 1 230 25 25 LYS HA H 4.285 0.020 1 231 25 25 LYS HB2 H 1.467 0.020 2 232 25 25 LYS HB3 H 1.386 0.020 2 233 25 25 LYS HG2 H 1.070 0.020 2 234 25 25 LYS HG3 H 1.142 0.020 2 235 25 25 LYS HD2 H 1.534 0.020 2 236 25 25 LYS HD3 H 1.533 0.020 2 237 25 25 LYS HE2 H 2.879 0.020 1 238 25 25 LYS HE3 H 2.879 0.020 1 239 25 25 LYS C C 176.297 0.3 1 240 25 25 LYS CA C 57.916 0.3 1 241 25 25 LYS CB C 31.257 0.3 1 242 25 25 LYS CG C 24.754 0.3 1 243 25 25 LYS CD C 29.1 0.3 1 244 25 25 LYS CE C 41.761 0.3 1 245 26 26 TYR H H 9.450 0.020 1 246 26 26 TYR HA H 4.663 0.020 1 247 26 26 TYR HB2 H 2.974 0.020 2 248 26 26 TYR HB3 H 3.531 0.020 2 249 26 26 TYR HD1 H 7.213 0.020 1 250 26 26 TYR HE1 H 6.764 0.020 1 251 26 26 TYR C C 173.587 0.3 1 252 26 26 TYR CA C 56.23 0.3 1 253 26 26 TYR CB C 37.961 0.3 1 254 26 26 TYR CD1 C 132.833 0.3 1 255 26 26 TYR CE1 C 118.164 0.3 1 256 26 26 TYR N N 119.946 0.3 1 257 27 27 LYS H H 7.104 0.020 1 258 27 27 LYS HA H 5.106 0.020 1 259 27 27 LYS HB2 H 1.677 0.020 2 260 27 27 LYS HB3 H 1.519 0.020 2 261 27 27 LYS HG2 H 1.215 0.020 2 262 27 27 LYS HG3 H 1.414 0.020 2 263 27 27 LYS HD2 H 1.455 0.020 2 264 27 27 LYS HD3 H 1.458 0.020 2 265 27 27 LYS HE2 H 2.986 0.020 1 266 27 27 LYS HE3 H 2.986 0.020 1 267 27 27 LYS C C 174.574 0.3 1 268 27 27 LYS CA C 54.987 0.3 1 269 27 27 LYS CB C 38.777 0.3 1 270 27 27 LYS CG C 25.995 0.3 1 271 27 27 LYS CD C 29.932 0.3 1 272 27 27 LYS CE C 41.882 0.3 1 273 27 27 LYS N N 114.809 0.3 1 274 28 28 LEU H H 9.759 0.020 1 275 28 28 LEU HA H 5.162 0.020 1 276 28 28 LEU HB2 H 2.013 0.020 2 277 28 28 LEU HB3 H 1.190 0.020 2 278 28 28 LEU HD1 H 0.643 0.020 2 279 28 28 LEU HD2 H 0.120 0.020 2 280 28 28 LEU C C 175.852 0.3 1 281 28 28 LEU CA C 52.752 0.3 1 282 28 28 LEU CB C 42.998 0.3 1 283 28 28 LEU CD1 C 27.475 0.3 1 284 28 28 LEU CD2 C 24.14 0.3 1 285 28 28 LEU N N 125.814 0.3 1 286 29 29 SER H H 9.919 0.020 1 287 29 29 SER HA H 4.552 0.020 1 288 29 29 SER HB2 H 4.277 0.020 2 289 29 29 SER HB3 H 4.060 0.020 2 290 29 29 SER C C 174.361 0.3 1 291 29 29 SER CA C 56.29 0.3 1 292 29 29 SER CB C 65.304 0.3 1 293 29 29 SER N N 120.926 0.3 1 294 30 30 LYS H H 8.874 0.020 1 295 30 30 LYS HA H 3.838 0.020 1 296 30 30 LYS HB2 H 1.789 0.020 2 297 30 30 LYS HB3 H 1.790 0.020 2 298 30 30 LYS HG2 H 1.349 0.020 1 299 30 30 LYS HG3 H 1.349 0.020 1 300 30 30 LYS HD2 H 1.693 0.020 1 301 30 30 LYS HD3 H 1.693 0.020 1 302 30 30 LYS HE2 H 2.909 0.020 1 303 30 30 LYS HE3 H 2.909 0.020 1 304 30 30 LYS C C 177.758 0.3 1 305 30 30 LYS CA C 61.317 0.3 1 306 30 30 LYS CB C 32.135 0.3 1 307 30 30 LYS CG C 25.732 0.3 1 308 30 30 LYS CD C 29.347 0.3 1 309 30 30 LYS CE C 41.959 0.3 1 310 30 30 LYS N N 120.307 0.3 1 311 31 31 LYS H H 7.940 0.020 1 312 31 31 LYS HA H 3.904 0.020 1 313 31 31 LYS HB2 H 1.829 0.020 2 314 31 31 LYS HB3 H 1.633 0.020 2 315 31 31 LYS HG2 H 1.408 0.020 2 316 31 31 LYS HG3 H 1.226 0.020 2 317 31 31 LYS HD2 H 1.639 0.020 2 318 31 31 LYS HD3 H 1.634 0.020 2 319 31 31 LYS HE2 H 2.938 0.020 1 320 31 31 LYS HE3 H 2.938 0.020 1 321 31 31 LYS C C 178.651 0.3 1 322 31 31 LYS CA C 59.383 0.3 1 323 31 31 LYS CB C 33.096 0.3 1 324 31 31 LYS CG C 25.077 0.3 1 325 31 31 LYS CD C 29.263 0.3 1 326 31 31 LYS CE C 41.971 0.3 1 327 31 31 LYS N N 118.292 0.3 1 328 32 32 GLU H H 7.535 0.020 1 329 32 32 GLU HA H 3.907 0.020 1 330 32 32 GLU HB2 H 1.899 0.020 2 331 32 32 GLU HB3 H 1.899 0.020 2 332 32 32 GLU HG2 H 2.366 0.020 2 333 32 32 GLU HG3 H 2.366 0.020 2 334 32 32 GLU C C 178.422 0.3 1 335 32 32 GLU CA C 58.785 0.3 1 336 32 32 GLU CB C 30.997 0.3 1 337 32 32 GLU CG C 36.903 0.3 1 338 32 32 GLU N N 119.337 0.3 1 339 33 33 LEU H H 9.098 0.020 1 340 33 33 LEU HA H 3.910 0.020 1 341 33 33 LEU HB2 H 2.009 0.020 2 342 33 33 LEU HB3 H 1.309 0.020 2 343 33 33 LEU HG H 1.954 0.020 1 344 33 33 LEU HD1 H 0.812 0.020 2 345 33 33 LEU HD2 H 0.875 0.020 2 346 33 33 LEU C C 177.573 0.3 1 347 33 33 LEU CA C 57.722 0.3 1 348 33 33 LEU CB C 41.534 0.3 1 349 33 33 LEU CG C 26.494 0.3 1 350 33 33 LEU CD1 C 22.574 0.3 1 351 33 33 LEU CD2 C 26.507 0.3 1 352 33 33 LEU N N 119.503 0.3 1 353 34 34 LYS H H 8.276 0.020 1 354 34 34 LYS HA H 3.647 0.020 1 355 34 34 LYS HB2 H 2.122 0.020 2 356 34 34 LYS HB3 H 1.856 0.020 2 357 34 34 LYS HG2 H 1.294 0.020 1 358 34 34 LYS HD2 H 1.670 0.020 2 359 34 34 LYS HD3 H 1.670 0.020 2 360 34 34 LYS HE2 H 2.929 0.020 1 361 34 34 LYS HE3 H 2.929 0.020 1 362 34 34 LYS C C 177.325 0.3 1 363 34 34 LYS CA C 60.654 0.3 1 364 34 34 LYS CB C 32.005 0.3 1 365 34 34 LYS CD C 29.602 0.3 1 366 34 34 LYS CE C 41.81 0.3 1 367 34 34 LYS N N 119.138 0.3 1 368 35 35 GLU H H 7.757 0.020 1 369 35 35 GLU HA H 3.963 0.020 1 370 35 35 GLU HB2 H 2.065 0.020 2 371 35 35 GLU HB3 H 2.158 0.020 2 372 35 35 GLU HG2 H 2.548 0.020 2 373 35 35 GLU HG3 H 2.217 0.020 2 374 35 35 GLU C C 178.742 0.3 1 375 35 35 GLU CA C 59.515 0.3 1 376 35 35 GLU CB C 29.05 0.3 1 377 35 35 GLU CG C 37.026 0.3 1 378 35 35 GLU N N 117.517 0.3 1 379 36 36 LEU H H 8.336 0.020 1 380 36 36 LEU HA H 2.684 0.020 1 381 36 36 LEU HB2 H 1.106 0.020 2 382 36 36 LEU HB3 H 1.680 0.020 2 383 36 36 LEU HG H 1.182 0.020 1 384 36 36 LEU HD1 H 0.651 0.020 2 385 36 36 LEU HD2 H 0.706 0.020 2 386 36 36 LEU C C 178.503 0.3 1 387 36 36 LEU CA C 59.82 0.3 1 388 36 36 LEU CB C 41.987 0.3 1 389 36 36 LEU CG C 28.333 0.3 1 390 36 36 LEU CD1 C 24.25 0.3 1 391 36 36 LEU CD2 C 27.424 0.3 1 392 36 36 LEU N N 124.513 0.3 1 393 37 37 LEU H H 8.696 0.020 1 394 37 37 LEU HA H 3.725 0.020 1 395 37 37 LEU HB2 H 1.283 0.020 2 396 37 37 LEU HB3 H 1.949 0.020 2 397 37 37 LEU HD1 H 0.676 0.020 2 398 37 37 LEU HD2 H 0.802 0.020 2 399 37 37 LEU C C 178.529 0.3 1 400 37 37 LEU CA C 58.365 0.3 1 401 37 37 LEU CB C 41.793 0.3 1 402 37 37 LEU CD1 C 22.725 0.3 1 403 37 37 LEU CD2 C 26.455 0.3 1 404 37 37 LEU N N 118.901 0.3 1 405 38 38 GLN H H 8.535 0.020 1 406 38 38 GLN HA H 3.959 0.020 1 407 38 38 GLN HB2 H 1.983 0.020 2 408 38 38 GLN HB3 H 2.147 0.020 2 409 38 38 GLN HG2 H 2.327 0.020 2 410 38 38 GLN HG3 H 2.488 0.020 2 411 38 38 GLN HE21 H 6.814 0.020 1 412 38 38 GLN HE22 H 7.369 0.020 1 413 38 38 GLN C C 177.534 0.3 1 414 38 38 GLN CA C 58.597 0.3 1 415 38 38 GLN CB C 29.202 0.3 1 416 38 38 GLN CG C 34.479 0.3 1 417 38 38 GLN N N 114.582 0.3 1 418 38 38 GLN NE2 N 110.878 0.3 1 419 39 39 THR H H 7.874 0.020 1 420 39 39 THR HA H 4.241 0.020 1 421 39 39 THR HB H 4.219 0.020 1 422 39 39 THR HG2 H 1.406 0.020 1 423 39 39 THR C C 176.324 0.3 1 424 39 39 THR CA C 64.792 0.3 1 425 39 39 THR CB C 70.02 0.3 1 426 39 39 THR CG2 C 21.723 0.3 1 427 39 39 THR N N 110.032 0.3 1 428 40 40 GLU H H 8.453 0.020 1 429 40 40 GLU HA H 4.761 0.020 1 430 40 40 GLU HB2 H 2.422 0.020 2 431 40 40 GLU HB3 H 2.399 0.020 2 432 40 40 GLU HG2 H 2.500 0.020 2 433 40 40 GLU HG3 H 2.543 0.020 2 434 40 40 GLU C C 177.746 0.3 1 435 40 40 GLU CA C 56.382 0.3 1 436 40 40 GLU CB C 31.675 0.3 1 437 40 40 GLU CG C 35.05 0.3 1 438 40 40 GLU N N 117.312 0.3 1 439 41 41 LEU H H 7.676 0.020 1 440 41 41 LEU HA H 5.012 0.020 1 441 41 41 LEU HB2 H 1.812 0.020 2 442 41 41 LEU HB3 H 1.651 0.020 2 443 41 41 LEU HG H 1.375 0.020 1 444 41 41 LEU HD1 H 0.799 0.020 2 445 41 41 LEU HD2 H 0.549 0.020 2 446 41 41 LEU C C 176.802 0.3 1 447 41 41 LEU CA C 52.675 0.3 1 448 41 41 LEU CB C 43.709 0.3 1 449 41 41 LEU CG C 26.497 0.3 1 450 41 41 LEU CD1 C 23.725 0.3 1 451 41 41 LEU CD2 C 25.984 0.3 1 452 41 41 LEU N N 121.084 0.3 1 453 42 42 SER H H 8.259 0.020 1 454 42 42 SER HA H 4.042 0.020 1 455 42 42 SER HB2 H 3.999 0.020 2 456 42 42 SER HB3 H 3.952 0.020 2 457 42 42 SER CA C 61.686 0.3 1 458 42 42 SER CB C 62.736 0.3 1 459 42 42 SER N N 116.572 0.3 1 460 43 43 GLY H H 8.856 0.020 1 461 43 43 GLY HA2 H 3.877 0.020 1 462 43 43 GLY HA3 H 3.877 0.020 1 463 43 43 GLY C C 175.539 0.3 1 464 43 43 GLY CA C 46.183 0.3 1 465 43 43 GLY N N 111.411 0.3 1 466 44 44 PHE H H 7.966 0.020 1 467 44 44 PHE HA H 4.346 0.020 1 468 44 44 PHE HB2 H 3.165 0.020 2 469 44 44 PHE HB3 H 3.099 0.020 2 470 44 44 PHE HD1 H 7.091 0.020 1 471 44 44 PHE C C 176.886 0.3 1 472 44 44 PHE CA C 59.861 0.3 1 473 44 44 PHE CB C 39.639 0.3 1 474 44 44 PHE CD1 C 131.931 0.3 1 475 44 44 PHE N N 122.411 0.3 1 476 45 45 LEU H H 8.175 0.020 1 477 45 45 LEU HA H 3.911 0.020 1 478 45 45 LEU HB2 H 1.584 0.020 1 479 45 45 LEU HB3 H 1.584 0.020 1 480 45 45 LEU HG H 1.611 0.020 1 481 45 45 LEU HD1 H 0.817 0.020 2 482 45 45 LEU HD2 H 0.781 0.020 2 483 45 45 LEU C C 178.141 0.3 1 484 45 45 LEU CA C 56.394 0.3 1 485 45 45 LEU CB C 41.92 0.3 1 486 45 45 LEU CG C 26.923 0.3 1 487 45 45 LEU CD1 C 25.047 0.3 1 488 45 45 LEU CD2 C 24.078 0.3 1 489 45 45 LEU N N 119.373 0.3 1 490 46 46 ASP H H 8.305 0.020 1 491 46 46 ASP HA H 4.365 0.020 1 492 46 46 ASP HB2 H 2.606 0.020 2 493 46 46 ASP HB3 H 2.609 0.020 2 494 46 46 ASP C C 176.755 0.3 1 495 46 46 ASP CA C 55.543 0.3 1 496 46 46 ASP CB C 40.858 0.3 1 497 46 46 ASP N N 119.841 0.3 1 498 47 47 ALA H H 7.569 0.020 1 499 47 47 ALA HA H 4.143 0.020 1 500 47 47 ALA HB H 1.337 0.020 1 501 47 47 ALA C C 177.771 0.3 1 502 47 47 ALA CA C 52.886 0.3 1 503 47 47 ALA CB C 18.707 0.3 1 504 47 47 ALA N N 120.823 0.3 1 505 48 48 GLN H H 7.630 0.020 1 506 48 48 GLN HA H 4.114 0.020 1 507 48 48 GLN HB2 H 1.899 0.020 2 508 48 48 GLN HB3 H 2.051 0.020 2 509 48 48 GLN HG2 H 2.248 0.020 2 510 48 48 GLN HG3 H 2.248 0.020 2 511 48 48 GLN HE21 H 7.498 0.020 5 512 48 48 GLN HE22 H 6.824 0.020 5 513 48 48 GLN CA C 55.241 0.3 1 514 48 48 GLN CB C 28.419 0.3 1 515 48 48 GLN CG C 33.059 0.3 1 516 48 48 GLN N N 116.276 0.3 1 517 48 48 GLN NE2 N 111.602 0.3 5 518 49 49 LYS HA H 4.110 0.020 1 519 49 49 LYS HB2 H 1.786 0.020 2 520 49 49 LYS HB3 H 1.730 0.020 2 521 49 49 LYS HG2 H 1.320 0.020 2 522 49 49 LYS HG3 H 1.371 0.020 2 523 49 49 LYS HD2 H 1.600 0.020 1 524 49 49 LYS HE2 H 2.947 0.020 2 525 49 49 LYS HE3 H 2.947 0.020 2 526 49 49 LYS C C 176.043 0.3 1 527 49 49 LYS CA C 56.708 0.3 1 528 49 49 LYS CB C 32.161 0.3 1 529 49 49 LYS CG C 24.632 0.3 1 530 49 49 LYS CD C 28.81 0.3 1 531 49 49 LYS CE C 41.721 0.3 1 532 50 50 ASP H H 8.000 0.020 1 533 50 50 ASP HA H 4.612 0.020 1 534 50 50 ASP HB2 H 2.478 0.020 2 535 50 50 ASP HB3 H 2.600 0.020 2 536 50 50 ASP C C 176.379 0.3 1 537 50 50 ASP CA C 53.995 0.3 1 538 50 50 ASP CB C 41.931 0.3 1 539 50 50 ASP N N 118.661 0.3 1 540 51 51 VAL H H 8.241 0.020 1 541 51 51 VAL HA H 3.958 0.020 1 542 51 51 VAL HB H 2.086 0.020 1 543 51 51 VAL HG1 H 0.918 0.020 2 544 51 51 VAL HG2 H 0.915 0.020 2 545 51 51 VAL C C 176.124 0.3 1 546 51 51 VAL CA C 63.57 0.3 1 547 51 51 VAL CB C 32.255 0.3 1 548 51 51 VAL CG1 C 20.777 0.3 1 549 51 51 VAL CG2 C 20.54 0.3 1 550 51 51 VAL N N 121.056 0.3 1 551 52 52 ASP H H 8.436 0.020 1 552 52 52 ASP HA H 4.754 0.020 1 553 52 52 ASP HB2 H 2.808 0.020 2 554 52 52 ASP HB3 H 2.564 0.020 2 555 52 52 ASP C C 176.362 0.3 1 556 52 52 ASP CA C 53.842 0.3 1 557 52 52 ASP CB C 40.388 0.3 1 558 52 52 ASP N N 121.216 0.3 1 559 53 53 ALA H H 7.781 0.020 1 560 53 53 ALA HA H 3.924 0.020 1 561 53 53 ALA HB H 1.407 0.020 1 562 53 53 ALA C C 179.199 0.3 1 563 53 53 ALA CA C 55.207 0.3 1 564 53 53 ALA CB C 19.297 0.3 1 565 53 53 ALA N N 123.401 0.3 1 566 54 54 VAL H H 8.306 0.020 1 567 54 54 VAL HA H 3.449 0.020 1 568 54 54 VAL HB H 2.081 0.020 1 569 54 54 VAL HG1 H 0.972 0.020 2 570 54 54 VAL HG2 H 0.873 0.020 2 571 54 54 VAL C C 176.334 0.3 1 572 54 54 VAL CA C 66.25 0.3 1 573 54 54 VAL CB C 30.937 0.3 1 574 54 54 VAL CG1 C 23.359 0.3 1 575 54 54 VAL CG2 C 21.528 0.3 1 576 54 54 VAL N N 116.110 0.3 1 577 55 55 ASP H H 7.689 0.020 1 578 55 55 ASP HA H 4.153 0.020 1 579 55 55 ASP HB2 H 2.667 0.020 2 580 55 55 ASP HB3 H 2.550 0.020 2 581 55 55 ASP C C 178.319 0.3 1 582 55 55 ASP CA C 57.583 0.3 1 583 55 55 ASP CB C 40.838 0.3 1 584 55 55 ASP N N 120.466 0.3 1 585 56 56 LYS H H 7.645 0.020 1 586 56 56 LYS HA H 3.966 0.020 1 587 56 56 LYS HB2 H 1.883 0.020 2 588 56 56 LYS HB3 H 1.872 0.020 2 589 56 56 LYS HG2 H 1.434 0.020 2 590 56 56 LYS HG3 H 1.504 0.020 2 591 56 56 LYS HD2 H 1.649 0.020 2 592 56 56 LYS HD3 H 1.643 0.020 2 593 56 56 LYS HE2 H 2.954 0.020 1 594 56 56 LYS HE3 H 2.954 0.020 1 595 56 56 LYS C C 178.703 0.3 1 596 56 56 LYS CA C 58.769 0.3 1 597 56 56 LYS CB C 32.441 0.3 1 598 56 56 LYS CG C 25.344 0.3 1 599 56 56 LYS CD C 29.176 0.3 1 600 56 56 LYS CE C 41.677 0.3 1 601 56 56 LYS N N 119.074 0.3 1 602 57 57 VAL H H 7.933 0.020 1 603 57 57 VAL HA H 3.719 0.020 1 604 57 57 VAL HB H 2.054 0.020 1 605 57 57 VAL HG1 H 1.033 0.020 2 606 57 57 VAL HG2 H 0.972 0.020 2 607 57 57 VAL C C 177.546 0.3 1 608 57 57 VAL CA C 65.891 0.3 1 609 57 57 VAL CB C 31.639 0.3 1 610 57 57 VAL CG1 C 22.568 0.3 1 611 57 57 VAL CG2 C 22.074 0.3 1 612 57 57 VAL N N 119.756 0.3 1 613 58 58 MET H H 8.443 0.020 1 614 58 58 MET HA H 3.928 0.020 1 615 58 58 MET HB2 H 2.166 0.020 2 616 58 58 MET HB3 H 1.895 0.020 2 617 58 58 MET HG2 H 2.496 0.020 2 618 58 58 MET HG3 H 2.368 0.020 2 619 58 58 MET HE H 1.895 0.020 1 620 58 58 MET C C 176.937 0.3 1 621 58 58 MET CA C 58.527 0.3 1 622 58 58 MET CB C 31.33 0.3 1 623 58 58 MET CG C 32.322 0.3 1 624 58 58 MET CE C 17.872 0.3 1 625 58 58 MET N N 118.541 0.3 1 626 59 59 LYS H H 7.639 0.020 1 627 59 59 LYS HA H 3.915 0.020 1 628 59 59 LYS HB2 H 1.870 0.020 1 629 59 59 LYS HB3 H 1.870 0.020 1 630 59 59 LYS HG2 H 1.540 0.020 2 631 59 59 LYS HG3 H 1.423 0.020 2 632 59 59 LYS HD2 H 1.596 0.020 2 633 59 59 LYS HD3 H 1.643 0.020 2 634 59 59 LYS C C 178.797 0.3 1 635 59 59 LYS CA C 58.934 0.3 1 636 59 59 LYS CB C 32.476 0.3 1 637 59 59 LYS CG C 25.757 0.3 1 638 59 59 LYS CD C 29.377 0.3 1 639 59 59 LYS N N 116.084 0.3 1 640 60 60 GLU H H 7.615 0.020 1 641 60 60 GLU HA H 4.029 0.020 1 642 60 60 GLU HB2 H 2.029 0.020 2 643 60 60 GLU HB3 H 2.105 0.020 2 644 60 60 GLU HG2 H 2.203 0.020 2 645 60 60 GLU HG3 H 2.341 0.020 2 646 60 60 GLU C C 178.130 0.3 1 647 60 60 GLU CA C 58.244 0.3 1 648 60 60 GLU CB C 29.912 0.3 1 649 60 60 GLU CG C 36.171 0.3 1 650 60 60 GLU N N 117.190 0.3 1 651 61 61 LEU H H 8.051 0.020 1 652 61 61 LEU HA H 4.348 0.020 1 653 61 61 LEU HB2 H 1.720 0.020 2 654 61 61 LEU HB3 H 1.360 0.020 2 655 61 61 LEU HG H 2.038 0.020 1 656 61 61 LEU HD1 H 0.841 0.020 2 657 61 61 LEU HD2 H 0.835 0.020 2 658 61 61 LEU C C 178.840 0.3 1 659 61 61 LEU CA C 55.238 0.3 1 660 61 61 LEU CB C 44.032 0.3 1 661 61 61 LEU CG C 26.534 0.3 1 662 61 61 LEU CD1 C 22.433 0.3 1 663 61 61 LEU CD2 C 26.856 0.3 1 664 61 61 LEU N N 116.051 0.3 1 665 62 62 ASP H H 8.037 0.020 1 666 62 62 ASP HA H 4.687 0.020 1 667 62 62 ASP HB2 H 2.811 0.020 2 668 62 62 ASP HB3 H 2.374 0.020 2 669 62 62 ASP C C 176.520 0.3 1 670 62 62 ASP CA C 53.378 0.3 1 671 62 62 ASP CB C 38.836 0.3 1 672 62 62 ASP N N 116.893 0.3 1 673 63 63 GLU H H 8.367 0.020 1 674 63 63 GLU HA H 4.035 0.020 1 675 63 63 GLU HB2 H 2.098 0.020 2 676 63 63 GLU HB3 H 2.099 0.020 2 677 63 63 GLU HG2 H 2.254 0.020 2 678 63 63 GLU HG3 H 2.369 0.020 2 679 63 63 GLU C C 177.453 0.3 1 680 63 63 GLU CA C 58.563 0.3 1 681 63 63 GLU CB C 30.373 0.3 1 682 63 63 GLU CG C 36.084 0.3 1 683 63 63 GLU N N 129.208 0.3 1 684 64 64 ASN H H 8.003 0.020 1 685 64 64 ASN HA H 4.728 0.020 1 686 64 64 ASN HB2 H 3.236 0.020 2 687 64 64 ASN HB3 H 2.884 0.020 2 688 64 64 ASN HD21 H 7.899 0.020 1 689 64 64 ASN HD22 H 6.651 0.020 1 690 64 64 ASN C C 176.408 0.3 1 691 64 64 ASN CA C 51.871 0.3 1 692 64 64 ASN CB C 37.189 0.3 1 693 64 64 ASN N N 112.618 0.3 1 694 64 64 ASN ND2 N 113.777 0.3 1 695 65 65 GLY H H 7.559 0.020 1 696 65 65 GLY HA2 H 3.828 0.020 1 697 65 65 GLY HA3 H 3.828 0.020 1 698 65 65 GLY C C 174.875 0.3 1 699 65 65 GLY CA C 47.387 0.3 1 700 65 65 GLY N N 109.111 0.3 1 701 66 66 ASP H H 8.130 0.020 1 702 66 66 ASP HA H 4.530 0.020 1 703 66 66 ASP HB2 H 3.121 0.020 2 704 66 66 ASP HB3 H 2.441 0.020 2 705 66 66 ASP C C 177.275 0.3 1 706 66 66 ASP CA C 53.2 0.3 1 707 66 66 ASP CB C 40.371 0.3 1 708 66 66 ASP N N 119.196 0.3 1 709 67 67 GLY H H 10.301 0.020 1 710 67 67 GLY HA2 H 3.430 0.020 2 711 67 67 GLY HA3 H 4.056 0.020 2 712 67 67 GLY C C 172.520 0.3 1 713 67 67 GLY CA C 45.55 0.3 1 714 67 67 GLY N N 113.254 0.3 1 715 68 68 GLU H H 7.739 0.020 1 716 68 68 GLU HA H 4.805 0.020 1 717 68 68 GLU HB2 H 1.981 0.020 2 718 68 68 GLU HB3 H 1.343 0.020 2 719 68 68 GLU HG2 H 1.996 0.020 2 720 68 68 GLU HG3 H 1.996 0.020 2 721 68 68 GLU C C 175.151 0.3 1 722 68 68 GLU CA C 54.428 0.3 1 723 68 68 GLU CB C 36.146 0.3 1 724 68 68 GLU CG C 37.36 0.3 1 725 68 68 GLU N N 117.002 0.3 1 726 69 69 VAL H H 9.408 0.020 1 727 69 69 VAL HA H 5.235 0.020 1 728 69 69 VAL HG1 H 1.158 0.020 2 729 69 69 VAL HG2 H 0.933 0.020 2 730 69 69 VAL C C 175.901 0.3 1 731 69 69 VAL CA C 61.072 0.3 1 732 69 69 VAL CG1 C 22.421 0.3 1 733 69 69 VAL CG2 C 23.333 0.3 1 734 69 69 VAL N N 125.146 0.3 1 735 70 70 ASP H H 9.119 0.020 1 736 70 70 ASP HA H 5.146 0.020 1 737 70 70 ASP HB2 H 2.617 0.020 2 738 70 70 ASP HB3 H 3.392 0.020 2 739 70 70 ASP C C 174.952 0.3 1 740 70 70 ASP CA C 52.41 0.3 1 741 70 70 ASP CB C 41.555 0.3 1 742 70 70 ASP N N 129.208 0.3 1 743 71 71 PHE H H 8.963 0.020 1 744 71 71 PHE HA H 2.903 0.020 1 745 71 71 PHE HB2 H 2.627 0.020 2 746 71 71 PHE HB3 H 2.481 0.020 2 747 71 71 PHE HD1 H 6.173 0.020 3 748 71 71 PHE HD2 H 6.174 0.020 3 749 71 71 PHE HE1 H 6.962 0.020 1 750 71 71 PHE HE2 H 6.962 0.020 1 751 71 71 PHE C C 176.522 0.3 1 752 71 71 PHE CA C 63.578 0.3 1 753 71 71 PHE CB C 39.374 0.3 1 754 71 71 PHE CD1 C 131.683 0.3 1 755 71 71 PHE CD2 C 131.685 0.3 1 756 71 71 PHE CE1 C 130.490 0.3 1 757 71 71 PHE CE2 C 130.489 0.3 1 758 71 71 PHE N N 118.382 0.3 1 759 72 72 GLN H H 8.037 0.020 1 760 72 72 GLN HA H 3.692 0.020 1 761 72 72 GLN HB2 H 2.172 0.020 2 762 72 72 GLN HB3 H 2.171 0.020 2 763 72 72 GLN HG2 H 2.370 0.020 2 764 72 72 GLN HG3 H 2.465 0.020 2 765 72 72 GLN HE21 H 6.778 0.020 5 766 72 72 GLN HE22 H 6.420 0.020 5 767 72 72 GLN C C 178.083 0.3 1 768 72 72 GLN CA C 59.574 0.3 1 769 72 72 GLN CB C 28.265 0.3 1 770 72 72 GLN CG C 35.032 0.3 1 771 72 72 GLN N N 116.673 0.3 1 772 72 72 GLN NE2 N 112.768 0.3 5 773 73 73 GLU H H 8.309 0.020 1 774 73 73 GLU HA H 4.093 0.020 1 775 73 73 GLU HB2 H 2.100 0.020 1 776 73 73 GLU HB3 H 2.100 0.020 1 777 73 73 GLU C C 178.561 0.3 1 778 73 73 GLU CA C 58.482 0.3 1 779 73 73 GLU CB C 30.26 0.3 1 780 73 73 GLU N N 120.169 0.3 1 781 74 74 TYR H H 8.343 0.020 1 782 74 74 TYR HA H 4.101 0.020 1 783 74 74 TYR HB2 H 2.916 0.020 1 784 74 74 TYR HB3 H 2.916 0.020 1 785 74 74 TYR HE1 H 6.409 0.020 3 786 74 74 TYR HE2 H 6.408 0.020 3 787 74 74 TYR C C 176.482 0.3 1 788 74 74 TYR CA C 59.609 0.3 1 789 74 74 TYR CB C 37.748 0.3 1 790 74 74 TYR CE1 C 118.124 0.3 1 791 74 74 TYR CE2 C 118.124 0.3 1 792 74 74 TYR N N 121.466 0.3 1 793 75 75 VAL H H 8.091 0.020 1 794 75 75 VAL HA H 2.901 0.020 1 795 75 75 VAL HB H 1.738 0.020 1 796 75 75 VAL HG1 H 0.704 0.020 2 797 75 75 VAL HG2 H 0.523 0.020 2 798 75 75 VAL C C 176.555 0.3 1 799 75 75 VAL CA C 66.186 0.3 1 800 75 75 VAL CB C 30.737 0.3 1 801 75 75 VAL CG1 C 21.982 0.3 1 802 75 75 VAL CG2 C 24.186 0.3 1 803 75 75 VAL N N 120.342 0.3 1 804 76 76 VAL H H 7.112 0.020 1 805 76 76 VAL HA H 3.426 0.020 1 806 76 76 VAL HB H 2.244 0.020 1 807 76 76 VAL HG1 H 1.042 0.020 2 808 76 76 VAL HG2 H 0.850 0.020 2 809 76 76 VAL C C 178.699 0.3 1 810 76 76 VAL CA C 66.793 0.3 1 811 76 76 VAL CB C 31.213 0.3 1 812 76 76 VAL CG1 C 22.689 0.3 1 813 76 76 VAL CG2 C 20.96 0.3 1 814 76 76 VAL N N 120.251 0.3 1 815 77 77 LEU H H 6.855 0.020 1 816 77 77 LEU HA H 4.025 0.020 1 817 77 77 LEU HB2 H 1.582 0.020 2 818 77 77 LEU HB3 H 2.074 0.020 2 819 77 77 LEU HG H 1.141 0.020 1 820 77 77 LEU HD1 H 0.838 0.020 2 821 77 77 LEU HD2 H 0.593 0.020 2 822 77 77 LEU C C 177.341 0.3 1 823 77 77 LEU CA C 57.77 0.3 1 824 77 77 LEU CB C 40.531 0.3 1 825 77 77 LEU CG C 27.039 0.3 1 826 77 77 LEU CD1 C 22.281 0.3 1 827 77 77 LEU CD2 C 25.028 0.3 1 828 77 77 LEU N N 120.890 0.3 1 829 78 78 VAL H H 7.537 0.020 1 830 78 78 VAL HA H 3.133 0.020 1 831 78 78 VAL HB H 1.587 0.020 1 832 78 78 VAL HG1 H 0.266 0.020 2 833 78 78 VAL HG2 H 0.665 0.020 2 834 78 78 VAL C C 179.122 0.3 1 835 78 78 VAL CA C 66.706 0.3 1 836 78 78 VAL CB C 31.498 0.3 1 837 78 78 VAL CG1 C 21.945 0.3 1 838 78 78 VAL CG2 C 20.941 0.3 1 839 78 78 VAL N N 116.928 0.3 1 840 79 79 ALA H H 8.957 0.020 1 841 79 79 ALA HA H 3.675 0.020 1 842 79 79 ALA HB H 1.235 0.020 1 843 79 79 ALA C C 178.181 0.3 1 844 79 79 ALA CA C 55.995 0.3 1 845 79 79 ALA CB C 17.776 0.3 1 846 79 79 ALA N N 124.419 0.3 1 847 80 80 ALA H H 7.741 0.020 1 848 80 80 ALA HA H 4.043 0.020 1 849 80 80 ALA HB H 1.469 0.020 1 850 80 80 ALA C C 181.807 0.3 1 851 80 80 ALA CA C 55.227 0.3 1 852 80 80 ALA CB C 17.98 0.3 1 853 80 80 ALA N N 120.115 0.3 1 854 81 81 LEU H H 8.560 0.020 1 855 81 81 LEU HA H 4.027 0.020 1 856 81 81 LEU HB2 H 1.777 0.020 2 857 81 81 LEU HB3 H 1.175 0.020 2 858 81 81 LEU HG H 1.657 0.020 1 859 81 81 LEU HD1 H 0.404 0.020 2 860 81 81 LEU HD2 H 0.553 0.020 2 861 81 81 LEU C C 179.136 0.3 1 862 81 81 LEU CA C 57.433 0.3 1 863 81 81 LEU CB C 41.522 0.3 1 864 81 81 LEU CG C 26.428 0.3 1 865 81 81 LEU CD1 C 26.172 0.3 1 866 81 81 LEU CD2 C 21.916 0.3 1 867 81 81 LEU N N 119.224 0.3 1 868 82 82 THR H H 8.469 0.020 1 869 82 82 THR HA H 3.872 0.020 1 870 82 82 THR HB H 4.318 0.020 1 871 82 82 THR HG2 H 1.426 0.020 1 872 82 82 THR C C 176.529 0.3 1 873 82 82 THR CA C 68.249 0.3 1 874 82 82 THR CB C 67.693 0.3 1 875 82 82 THR CG2 C 22.368 0.3 1 876 82 82 THR N N 120.053 0.3 1 877 83 83 VAL H H 8.166 0.020 1 878 83 83 VAL HA H 3.705 0.020 1 879 83 83 VAL HB H 2.240 0.020 1 880 83 83 VAL HG1 H 1.189 0.020 2 881 83 83 VAL HG2 H 1.031 0.020 2 882 83 83 VAL C C 177.733 0.3 1 883 83 83 VAL CA C 67.323 0.3 1 884 83 83 VAL CB C 31.789 0.3 1 885 83 83 VAL CG1 C 23.95 0.3 1 886 83 83 VAL CG2 C 21.316 0.3 1 887 83 83 VAL N N 122.690 0.3 1 888 84 84 ALA H H 7.801 0.020 1 889 84 84 ALA HA H 4.136 0.020 1 890 84 84 ALA HB H 1.493 0.020 1 891 84 84 ALA C C 180.067 0.3 1 892 84 84 ALA CA C 55.212 0.3 1 893 84 84 ALA CB C 17.784 0.3 1 894 84 84 ALA N N 121.367 0.3 1 895 85 85 MET H H 8.339 0.020 1 896 85 85 MET HA H 4.014 0.020 1 897 85 85 MET HB2 H 2.262 0.020 2 898 85 85 MET HB3 H 2.138 0.020 2 899 85 85 MET HG2 H 2.535 0.020 2 900 85 85 MET HG3 H 2.344 0.020 2 901 85 85 MET HE H 2.112 0.020 1 902 85 85 MET C C 177.664 0.3 1 903 85 85 MET CA C 58.977 0.3 1 904 85 85 MET CB C 33.632 0.3 1 905 85 85 MET CG C 31.97 0.3 1 906 85 85 MET CE C 16.941 0.3 1 907 85 85 MET N N 119.810 0.3 1 908 86 86 ASN H H 8.371 0.020 1 909 86 86 ASN HA H 4.184 0.020 1 910 86 86 ASN HB2 H 2.516 0.020 2 911 86 86 ASN HB3 H 1.799 0.020 2 912 86 86 ASN HD21 H 7.479 0.020 5 913 86 86 ASN HD22 H 6.809 0.020 5 914 86 86 ASN C C 176.387 0.3 1 915 86 86 ASN CA C 57.472 0.3 1 916 86 86 ASN CB C 39.739 0.3 1 917 86 86 ASN N N 119.167 0.3 1 918 86 86 ASN ND2 N 111.715 0.3 5 919 87 87 ASN H H 8.117 0.020 1 920 87 87 ASN HA H 4.402 0.020 1 921 87 87 ASN HB2 H 2.769 0.020 1 922 87 87 ASN HB3 H 2.769 0.020 1 923 87 87 ASN C C 176.573 0.3 1 924 87 87 ASN CA C 55.092 0.3 1 925 87 87 ASN CB C 37.756 0.3 1 926 87 87 ASN N N 116.751 0.3 1 927 88 88 PHE H H 7.894 0.020 1 928 88 88 PHE HA H 4.287 0.020 1 929 88 88 PHE HB2 H 2.963 0.020 2 930 88 88 PHE HB3 H 3.019 0.020 2 931 88 88 PHE HD1 H 6.862 0.020 1 932 88 88 PHE HE1 H 7.165 0.020 1 933 88 88 PHE C C 176.952 0.3 1 934 88 88 PHE CA C 59.797 0.3 1 935 88 88 PHE CB C 38.996 0.3 1 936 88 88 PHE CD1 C 131.653 0.3 1 937 88 88 PHE CE1 C 131.347 0.3 1 938 88 88 PHE N N 119.016 0.3 1 939 89 89 PHE H H 7.992 0.020 1 940 89 89 PHE HA H 4.202 0.020 1 941 89 89 PHE HB2 H 2.625 0.020 2 942 89 89 PHE HB3 H 2.909 0.020 2 943 89 89 PHE HD1 H 6.948 0.020 1 944 89 89 PHE HE1 H 7.156 0.020 1 945 89 89 PHE C C 176.774 0.3 1 946 89 89 PHE CA C 59.363 0.3 1 947 89 89 PHE CB C 39.596 0.3 1 948 89 89 PHE CD1 C 131.372 0.3 1 949 89 89 PHE CE1 C 129.662 0.3 1 950 89 89 PHE N N 117.551 0.3 1 951 90 90 TRP H H 7.940 0.020 1 952 90 90 TRP HA H 4.508 0.020 1 953 90 90 TRP HB2 H 3.052 0.020 2 954 90 90 TRP HB3 H 3.155 0.020 2 955 90 90 TRP HD1 H 7.063 0.020 1 956 90 90 TRP HE1 H 9.601 0.020 1 957 90 90 TRP HE3 H 7.574 0.020 1 958 90 90 TRP HZ2 H 7.045 0.020 1 959 90 90 TRP HZ3 H 7.052 0.020 1 960 90 90 TRP C C 176.595 0.3 1 961 90 90 TRP CA C 57.796 0.3 1 962 90 90 TRP CB C 29.647 0.3 1 963 90 90 TRP CD1 C 127.860 0.3 1 964 90 90 TRP CE2 C 137.815 0.3 1 965 90 90 TRP CE3 C 120.740 0.3 1 966 90 90 TRP CZ2 C 114.318 0.3 1 967 90 90 TRP CZ3 C 121.692 0.3 1 968 90 90 TRP N N 118.708 0.3 1 969 90 90 TRP NE1 N 128.328 0.3 1 970 91 91 GLU H H 7.866 0.020 1 971 91 91 GLU HA H 4.160 0.020 1 972 91 91 GLU HB2 H 1.954 0.020 2 973 91 91 GLU HB3 H 1.914 0.020 2 974 91 91 GLU HG2 H 2.047 0.020 2 975 91 91 GLU HG3 H 2.158 0.020 2 976 91 91 GLU CA C 57.098 0.3 1 977 91 91 GLU CB C 29.881 0.3 1 978 91 91 GLU CG C 36.253 0.3 1 979 91 91 GLU N N 120.380 0.3 1 980 92 92 ASN HA H 4.664 0.020 1 981 92 92 ASN HB2 H 2.683 0.020 2 982 92 92 ASN HB3 H 2.484 0.020 2 983 92 92 ASN HD21 H 7.282 0.020 1 984 92 92 ASN HD22 H 6.674 0.020 1 985 92 92 ASN C C 173.973 0.3 1 986 92 92 ASN CA C 53.122 0.3 1 987 92 92 ASN CB C 39.144 0.3 1 988 92 92 ASN ND2 N 113.224 0.3 1 989 93 93 SER H H 7.679 0.020 1 990 93 93 SER HA H 4.176 0.020 1 991 93 93 SER HB2 H 3.749 0.020 2 992 93 93 SER HB3 H 3.749 0.020 2 993 93 93 SER CA C 60.13 0.3 1 994 93 93 SER CB C 64.768 0.3 1 995 93 93 SER N N 121.235 0.3 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 511 '512,765,766,912,913' '517,772,918' stop_ save_ save_R1_400 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 400 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name 'C85M_S100A1, 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 4 LEU N 2.1932 0.0589 2 5 GLU N 2.2760 0.0204 3 6 THR N 2.2472 0.0565 4 7 ALA N 2.1757 0.0550 5 8 MET N 2.2059 0.0435 6 10 THR N 2.1843 0.0351 7 11 LEU N 2.1196 0.0261 8 12 ILE N 2.1927 0.0445 9 13 ASN N 2.1524 0.0798 10 14 VAL N 2.1734 0.0266 11 15 PHE N 2.1197 0.0329 12 16 HIS N 2.1819 0.0453 13 17 ALA N 2.1728 0.0324 14 18 HIS N 2.1260 0.0501 15 19 SER N 2.1343 0.0404 16 20 GLY N 2.5406 0.0686 17 21 LYS N 2.1428 0.0286 18 22 GLU N 2.0920 0.0211 19 26 TYR N 2.3475 0.0468 20 27 LYS N 2.2175 0.0346 21 28 LEU N 2.1671 0.0638 22 29 SER N 2.3200 0.0527 23 30 LYS N 2.3675 0.0492 24 31 LYS N 2.2523 0.0276 25 32 GLU N 2.2834 0.0633 26 33 LEU N 2.3202 0.0333 27 35 GLU N 2.2614 0.0201 28 36 LEU N 2.3347 0.0155 29 37 LEU N 2.3380 0.0417 30 38 GLN N 2.2933 0.0329 31 39 THR N 2.3323 0.0421 32 40 GLU N 2.3197 0.0274 33 42 SER N 2.2674 0.0444 34 43 GLY N 2.4772 0.1934 35 44 PHE N 2.3823 0.0778 36 46 ASP N 2.3599 0.0326 37 47 ALA N 2.3414 0.0617 38 50 ASP N 2.2366 0.0682 39 51 VAL N 2.1132 0.0920 40 52 ASP N 2.3927 0.1101 41 53 ALA N 2.4415 0.0575 42 54 VAL N 2.2919 0.0654 43 55 ASP N 2.2077 0.0204 44 56 LYS N 2.2879 0.0141 45 57 VAL N 2.1979 0.0179 46 58 MET N 2.1879 0.0319 47 60 GLU N 2.1410 0.0186 48 61 LEU N 2.1747 0.0476 49 63 GLU N 2.0437 0.0255 50 64 ASN N 2.2587 0.0186 51 65 GLY N 2.1413 0.0232 52 67 GLY N 2.1280 0.0224 53 68 GLU N 2.2341 0.0222 54 69 VAL N 2.2055 0.0485 55 70 ASP N 2.3648 0.0953 56 71 PHE N 2.3139 0.0436 57 74 TYR N 2.3737 0.0792 58 75 VAL N 2.2703 0.0549 59 76 VAL N 2.2363 0.0754 60 77 LEU N 2.3041 0.0322 61 78 VAL N 2.2549 0.0423 62 79 ALA N 2.2605 0.0771 63 80 ALA N 2.2496 0.0529 64 81 LEU N 2.3115 0.0533 65 82 THR N 2.4446 0.0693 66 83 VAL N 2.2166 0.0346 67 84 ALA N 2.1841 0.0335 68 87 ASN N 2.2270 0.0431 69 88 PHE N 2.2344 0.0206 70 89 PHE N 2.2398 0.0435 71 91 GLU N 2.3316 0.0410 stop_ save_ save_R1_500 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name 'C85M_S100A1, 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 1.5637 0.2961 2 4 LEU N 1.4976 0.0444 3 5 GLU N 1.6121 0.0317 4 6 THR N 1.4748 0.0505 5 7 ALA N 1.5668 0.0463 6 8 MET N 1.5222 0.0254 7 10 THR N 1.4394 0.0291 8 11 LEU N 1.4905 0.0307 9 12 ILE N 1.6384 0.0619 10 13 ASN N 1.6024 0.1270 11 14 VAL N 1.4522 0.0427 12 15 PHE N 1.4550 0.0680 13 16 HIS N 1.5287 0.0344 14 17 ALA N 1.5053 0.0459 15 18 HIS N 1.3733 0.0479 16 19 SER N 1.4122 0.1005 17 20 GLY N 1.7267 0.0363 18 21 LYS N 1.5117 0.0228 19 22 GLU N 1.4687 0.0286 20 25 LYS N 1.6471 0.0475 21 26 TYR N 1.8290 0.0466 22 27 LYS N 1.5463 0.0317 23 28 LEU N 1.4899 0.0618 24 29 SER N 1.7799 0.1002 25 30 LYS N 1.6696 0.0654 26 31 LYS N 1.6132 0.0265 27 32 GLU N 1.5326 0.0360 28 33 LEU N 1.5999 0.0390 29 35 GLU N 1.7234 0.0474 30 36 LEU N 1.6415 0.0625 31 37 LEU N 1.6592 0.0472 32 38 GLN N 1.5809 0.0287 33 39 THR N 1.6504 0.0639 34 40 GLU N 1.5428 0.0550 35 42 SER N 1.5694 0.0257 36 44 PHE N 1.7607 0.0555 37 46 ASP N 1.6059 0.0417 38 47 ALA N 1.6207 0.0560 39 50 ASP N 1.5640 0.0362 40 51 VAL N 1.7650 0.1761 41 52 ASP N 1.7992 0.1870 42 53 ALA N 1.7280 0.0594 43 54 VAL N 1.5736 0.0699 44 55 ASP N 1.5772 0.0322 45 56 LYS N 1.6337 0.0345 46 57 VAL N 1.5537 0.0332 47 58 MET N 1.6027 0.0548 48 60 GLU N 1.5897 0.0280 49 61 LEU N 1.3874 0.0673 50 62 ASP N 1.4865 0.0318 51 63 GLU N 1.4788 0.0427 52 64 ASN N 1.7164 0.0127 53 65 GLY N 1.5567 0.0392 54 67 GLY N 1.5667 0.0259 55 68 GLU N 1.5923 0.0389 56 69 VAL N 1.4976 0.0740 57 70 ASP N 1.6449 0.0591 58 71 PHE N 1.5377 0.0354 59 72 GLN N 1.5469 0.0227 60 74 TYR N 1.5883 0.0560 61 75 VAL N 1.6662 0.0681 62 76 VAL N 1.7299 0.0558 63 77 LEU N 1.5685 0.0654 64 78 VAL N 1.7819 0.0589 65 79 ALA N 1.8228 0.0423 66 80 ALA N 1.5998 0.0622 67 81 LEU N 1.6513 0.1381 68 82 THR N 1.7126 0.0548 69 83 VAL N 1.6911 0.0210 70 84 ALA N 1.5308 0.0356 71 87 ASN N 1.5939 0.0215 72 88 PHE N 1.6401 0.0336 73 89 PHE N 1.6292 0.0337 74 91 GLU N 1.7955 0.0360 stop_ save_ save_R1_700 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name 'C85M_S100A1, 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 1.1952 0.0909 2 4 LEU N 1.0749 0.0292 3 5 GLU N 1.1084 0.0057 4 6 THR N 1.1483 0.0299 5 7 ALA N 1.0808 0.0162 6 8 MET N 1.0188 0.0216 7 10 THR N 1.0287 0.0222 8 11 LEU N 1.0343 0.0159 9 12 ILE N 1.0124 0.0299 10 13 ASN N 1.0837 0.0299 11 14 VAL N 1.0467 0.0190 12 15 PHE N 1.0272 0.0354 13 16 HIS N 1.0950 0.0264 14 17 ALA N 1.1046 0.0135 15 18 HIS N 0.9912 0.0298 16 19 SER N 1.0213 0.0274 17 20 GLY N 1.2161 0.0552 18 21 LYS N 1.1224 0.0084 19 22 GLU N 1.0875 0.0137 20 25 LYS N 1.0988 0.0224 21 26 TYR N 1.2651 0.0220 22 27 LYS N 1.1113 0.0180 23 28 LEU N 1.0351 0.0194 24 29 SER N 1.1749 0.0269 25 30 LYS N 1.3046 0.0253 26 31 LYS N 1.2149 0.0141 27 32 GLU N 1.1565 0.0203 28 33 LEU N 1.1462 0.0199 29 35 GLU N 1.1563 0.0209 30 36 LEU N 1.1390 0.0232 31 37 LEU N 1.1171 0.0219 32 38 GLN N 1.1118 0.0158 33 39 THR N 1.2202 0.0228 34 40 GLU N 1.1372 0.0145 35 42 SER N 1.2780 0.0284 36 43 GLY N 1.4513 0.0478 37 44 PHE N 1.3021 0.0438 38 46 ASP N 1.2821 0.0334 39 47 ALA N 1.4153 0.0413 40 50 ASP N 1.4832 0.0540 41 51 VAL N 1.4888 0.0809 42 52 ASP N 1.5165 0.0616 43 53 ALA N 1.3843 0.0395 44 54 VAL N 1.2662 0.0476 45 55 ASP N 1.1530 0.0178 46 56 LYS N 1.1523 0.0158 47 57 VAL N 1.0938 0.0166 48 58 MET N 1.0490 0.0145 49 60 GLU N 1.0339 0.0135 50 61 LEU N 0.9896 0.0180 51 63 GLU N 0.9636 0.0116 52 64 ASN N 1.1497 0.0112 53 65 GLY N 1.0966 0.0139 54 67 GLY N 1.0968 0.0206 55 68 GLU N 1.1179 0.0108 56 69 VAL N 1.0269 0.0138 57 70 ASP N 1.1488 0.0195 58 71 PHE N 1.1696 0.0267 59 74 TYR N 1.0973 0.0203 60 75 VAL N 1.1523 0.0252 61 76 VAL N 1.0317 0.0174 62 77 LEU N 1.0738 0.0259 63 78 VAL N 1.1034 0.0348 64 79 ALA N 1.1839 0.0262 65 80 ALA N 1.0703 0.0129 66 81 LEU N 1.0714 0.0412 67 82 THR N 1.1166 0.0350 68 83 VAL N 1.1059 0.0289 69 84 ALA N 1.1377 0.0177 70 87 ASN N 1.1638 0.0309 71 88 PHE N 1.2260 0.0190 72 89 PHE N 1.1956 0.0230 73 91 GLU N 1.5190 0.0308 stop_ save_ save_R2_400 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 400 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name 'C85M_S100A1, 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 12.8659 0.5043 . . 2 5 GLU N 12.2669 0.1468 . . 3 6 THR N 12.2587 0.1167 . . 4 7 ALA N 12.1874 0.2659 . . 5 8 MET N 13.2532 0.2603 . . 6 10 THR N 12.8121 0.2091 . . 7 11 LEU N 12.7182 0.1857 . . 8 12 ILE N 12.7003 0.3788 . . 9 13 ASN N 13.8044 0.7946 . . 10 14 VAL N 12.6866 0.1171 . . 11 15 PHE N 14.4844 0.2003 . . 12 16 HIS N 14.6123 0.2738 . . 13 17 ALA N 12.1742 0.1346 . . 14 18 HIS N 13.3838 0.2632 . . 15 19 SER N 12.4053 0.3012 . . 16 20 GLY N 16.1391 1.5237 . . 17 21 LYS N 11.3314 0.2133 . . 18 22 GLU N 11.8146 0.1119 . . 19 26 TYR N 11.9853 0.1913 . . 20 27 LYS N 12.4670 0.1763 . . 21 28 LEU N 11.3544 0.4719 . . 22 29 SER N 11.5544 0.5060 . . 23 30 LYS N 11.8525 0.2809 . . 24 31 LYS N 11.4317 0.0966 . . 25 32 GLU N 12.5713 0.3916 . . 26 33 LEU N 11.9530 0.1848 . . 27 35 GLU N 11.9747 0.2014 . . 28 36 LEU N 12.3705 0.2315 . . 29 37 LEU N 12.1879 0.1520 . . 30 38 GLN N 11.9267 0.2490 . . 31 39 THR N 11.0406 0.2571 . . 32 40 GLU N 11.9083 0.3640 . . 33 42 SER N 10.2234 0.1571 . . 34 43 GLY N 10.7921 0.7524 . . 35 44 PHE N 11.7814 0.3533 . . 36 47 ALA N 11.1020 0.2239 . . 37 50 ASP N 7.8839 0.1617 . . 38 51 VAL N 9.5966 0.4127 . . 39 52 ASP N 9.3471 0.2578 . . 40 53 ALA N 10.2055 0.2164 . . 41 54 VAL N 11.4536 0.2377 . . 42 55 ASP N 11.5889 0.1816 . . 43 56 LYS N 11.6213 0.0635 . . 44 57 VAL N 10.8497 0.2176 . . 45 58 MET N 12.8015 0.1929 . . 46 60 GLU N 11.9946 0.2393 . . 47 61 LEU N 12.5335 0.2355 . . 48 63 GLU N 10.4617 0.2227 . . 49 64 ASN N 10.7349 0.1493 . . 50 65 GLY N 10.7228 0.0812 . . 51 67 GLY N 11.6643 0.1585 . . 52 68 GLU N 11.9494 0.1298 . . 53 69 VAL N 11.3037 0.4142 . . 54 70 ASP N 11.1390 0.2559 . . 55 71 PHE N 11.7248 0.3256 . . 56 74 TYR N 11.0066 0.3309 . . 57 75 VAL N 12.3239 0.3174 . . 58 76 VAL N 12.4035 0.2827 . . 59 77 LEU N 12.0991 0.4699 . . 60 78 VAL N 12.2074 0.3668 . . 61 79 ALA N 11.5143 0.4534 . . 62 80 ALA N 12.3087 0.1560 . . 63 81 LEU N 13.3919 0.4719 . . 64 82 THR N 11.6706 0.1670 . . 65 83 VAL N 11.1449 0.3340 . . 66 84 ALA N 10.9336 0.1498 . . 67 87 ASN N 11.6375 0.1101 . . 68 88 PHE N 11.2883 0.1356 . . 69 89 PHE N 14.4129 0.4498 . . 70 91 GLU N 7.5333 0.0703 . . stop_ save_ save_R2_500 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name 'C85M_S100A1, 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 16.0683 2.2131 . . 2 4 LEU N 13.3497 0.2407 . . 3 5 GLU N 12.4673 0.1997 . . 4 6 THR N 12.0586 0.1951 . . 5 7 ALA N 12.8162 0.3791 . . 6 8 MET N 12.8758 0.4371 . . 7 10 THR N 13.4389 0.2913 . . 8 11 LEU N 13.6366 0.2393 . . 9 12 ILE N 13.2896 0.4663 . . 10 13 ASN N 16.3043 0.9717 . . 11 14 VAL N 13.8529 0.3561 . . 12 15 PHE N 15.4974 0.4984 . . 13 16 HIS N 15.5990 0.4632 . . 14 17 ALA N 13.0401 0.2679 . . 15 18 HIS N 13.8559 0.2782 . . 16 19 SER N 12.4709 0.5613 . . 17 20 GLY N 16.6274 1.0712 . . 18 21 LYS N 11.8645 0.1950 . . 19 22 GLU N 11.8544 0.1117 . . 20 25 LYS N 13.2663 0.4352 . . 21 26 TYR N 12.4935 0.4442 . . 22 27 LYS N 12.6972 0.2963 . . 23 28 LEU N 13.1296 0.4029 . . 24 29 SER N 12.5676 0.4750 . . 25 30 LYS N 11.7554 0.3612 . . 26 31 LYS N 12.0744 0.1758 . . 27 32 GLU N 13.2602 0.3317 . . 28 33 LEU N 12.7207 0.3744 . . 29 35 GLU N 12.4401 0.2038 . . 30 36 LEU N 13.6472 0.3480 . . 31 37 LEU N 13.0674 0.2282 . . 32 38 GLN N 12.5455 0.2024 . . 33 39 THR N 11.8434 0.2837 . . 34 40 GLU N 12.8230 0.3154 . . 35 42 SER N 10.9742 0.2918 . . 36 44 PHE N 11.9856 0.4002 . . 37 47 ALA N 11.8246 0.3352 . . 38 50 ASP N 8.0190 0.2148 . . 39 51 VAL N 9.2218 0.5434 . . 40 52 ASP N 10.3160 0.8320 . . 41 53 ALA N 10.6037 0.3840 . . 42 54 VAL N 12.2194 0.2430 . . 43 55 ASP N 11.8070 0.2728 . . 44 56 LYS N 12.0595 0.2284 . . 45 57 VAL N 12.4036 0.1905 . . 46 58 MET N 13.4525 0.2829 . . 47 60 GLU N 12.4616 0.2868 . . 48 61 LEU N 12.0136 0.3684 . . 49 62 ASP N 12.6246 0.2698 . . 50 63 GLU N 10.4893 0.2284 . . 51 64 ASN N 10.9600 0.2765 . . 52 65 GLY N 11.2267 0.2412 . . 53 67 GLY N 12.1109 0.2873 . . 54 68 GLU N 12.0959 0.1744 . . 55 69 VAL N 12.2141 0.6240 . . 56 70 ASP N 12.0079 0.5667 . . 57 71 PHE N 12.6201 0.3237 . . 58 72 GLN N 12.1114 0.1254 . . 59 74 TYR N 11.8570 0.2216 . . 60 75 VAL N 13.6334 0.2857 . . 61 76 VAL N 13.1539 0.4432 . . 62 77 LEU N 13.3764 0.6316 . . 63 78 VAL N 13.3693 0.7267 . . 64 79 ALA N 11.9920 0.4377 . . 65 80 ALA N 12.6547 0.3030 . . 66 81 LEU N 12.8394 0.6943 . . 67 82 THR N 13.0652 0.5042 . . 68 83 VAL N 11.6120 0.5723 . . 69 84 ALA N 12.4532 0.3116 . . 70 87 ASN N 12.3009 0.3162 . . 71 88 PHE N 11.6513 0.2300 . . 72 89 PHE N 17.2320 0.7887 . . 73 91 GLU N 8.0675 0.1647 . . stop_ save_ save_R2_700 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name 'C85M_S100A1, 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 15.3755 0.3843 . . 2 4 LEU N 15.6990 0.2282 . . 3 5 GLU N 14.7364 0.1048 . . 4 6 THR N 14.4180 0.0941 . . 5 7 ALA N 15.8966 0.2575 . . 6 8 MET N 15.1203 0.1911 . . 7 10 THR N 15.5724 0.0961 . . 8 11 LEU N 15.7958 0.1583 . . 9 12 ILE N 15.5064 0.3149 . . 10 13 ASN N 21.8944 0.4799 . . 11 14 VAL N 16.3690 0.1713 . . 12 15 PHE N 19.1356 0.2954 . . 13 16 HIS N 19.6543 0.2954 . . 14 17 ALA N 16.1493 0.2106 . . 15 18 HIS N 17.2952 0.2671 . . 16 19 SER N 15.1361 0.2021 . . 17 20 GLY N 21.4981 4.9517 . . 18 21 LYS N 14.8240 0.1132 . . 19 22 GLU N 14.3007 0.0783 . . 20 25 LYS N 14.6837 0.1497 . . 21 26 TYR N 15.2069 0.1131 . . 22 27 LYS N 14.5478 0.1170 . . 23 28 LEU N 14.4730 0.1302 . . 24 29 SER N 14.1014 0.1589 . . 25 30 LYS N 14.6432 0.0940 . . 26 31 LYS N 14.0207 0.1130 . . 27 32 GLU N 15.4630 0.1801 . . 28 33 LEU N 15.4293 0.1574 . . 29 35 GLU N 14.0970 0.1657 . . 30 36 LEU N 17.3049 0.1547 . . 31 37 LEU N 14.9737 0.2317 . . 32 38 GLN N 14.1490 0.1472 . . 33 39 THR N 13.9105 0.0668 . . 34 40 GLU N 14.6768 0.1511 . . 35 42 SER N 12.5420 0.1238 . . 36 43 GLY N 12.9856 0.2023 . . 37 44 PHE N 15.7345 0.3183 . . 38 46 ASP N 13.2558 0.1035 . . 39 47 ALA N 14.5908 0.1814 . . 40 50 ASP N 8.8497 0.0764 . . 41 51 VAL N 11.9488 0.1967 . . 42 52 ASP N 11.3825 0.1956 . . 43 53 ALA N 13.5233 0.1710 . . 44 54 VAL N 14.1425 0.1071 . . 45 55 ASP N 14.0487 0.0591 . . 46 56 LYS N 13.8179 0.0491 . . 47 57 VAL N 13.8742 0.1100 . . 48 58 MET N 15.4983 0.1618 . . 49 60 GLU N 14.8889 0.1360 . . 50 61 LEU N 14.6476 0.1869 . . 51 63 GLU N 12.6590 0.0470 . . 52 64 ASN N 13.2432 0.0651 . . 53 65 GLY N 13.7621 0.0727 . . 54 67 GLY N 14.5766 0.1210 . . 55 68 GLU N 14.0429 0.1050 . . 56 69 VAL N 13.6942 0.2589 . . 57 70 ASP N 13.9603 0.3150 . . 58 71 PHE N 13.8139 0.1697 . . 59 74 TYR N 13.8847 0.1131 . . 60 75 VAL N 16.0616 0.2081 . . 61 76 VAL N 15.0589 0.3437 . . 62 77 LEU N 15.9337 0.2637 . . 63 78 VAL N 15.2011 0.2941 . . 64 79 ALA N 15.0697 0.4205 . . 65 80 ALA N 15.4173 0.1271 . . 66 81 LEU N 16.2401 0.2479 . . 67 82 THR N 16.5527 0.3891 . . 68 83 VAL N 14.4838 0.2756 . . 69 84 ALA N 13.6641 0.2877 . . 70 87 ASN N 14.5782 0.1870 . . 71 88 PHE N 12.8361 0.1016 . . 72 89 PHE N 22.5108 1.0350 . . 73 91 GLU N 9.2452 0.0745 . . stop_ save_ save_NOE_400 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '1H-15N HSQC type NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 400 _Mol_system_component_name 'C85M_S100A1, 1' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 10e4 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 4 LEU 0.7197 0.0423 5 GLU 0.7720 0.0228 7 ALA 0.7866 0.0437 8 MET 0.8409 0.0408 10 THR 0.7732 0.0313 11 LEU 0.7713 0.0295 12 ILE 0.7931 0.0446 13 ASN 0.7439 0.0706 14 VAL 0.7635 0.0353 15 PHE 0.7516 0.0424 16 HIS 0.8604 0.0378 17 ALA 0.7695 0.0348 18 HIS 0.7623 0.0357 19 SER 0.7216 0.0443 20 GLY 0.7984 0.0410 21 LYS 0.7713 0.0287 22 GLU 0.6979 0.0237 26 TYR 0.7422 0.0418 27 LYS 0.7786 0.0261 28 LEU 0.7741 0.0546 29 SER 0.7906 0.0671 30 LYS 0.7627 0.0308 31 LYS 0.6697 0.0188 32 GLU 0.8446 0.0430 33 LEU 0.7785 0.0352 35 GLU 0.7607 0.0264 36 LEU 0.7385 0.0354 37 LEU 0.7427 0.0356 38 GLN 0.7862 0.0334 39 THR 0.8156 0.0404 40 GLU 0.7268 0.0330 42 SER 0.6298 0.0325 44 PHE 0.6713 0.0448 47 ALA 0.6208 0.0366 50 ASP 0.2461 0.0158 51 VAL 0.4235 0.0512 52 ASP 0.5032 0.0507 53 ALA 0.6474 0.0266 55 ASP 0.7464 0.0239 56 LYS 0.6985 0.0230 57 VAL 0.6503 0.0338 58 MET 0.8129 0.0316 60 GLU 0.6760 0.0326 61 LEU 0.6839 0.0462 63 GLU 0.6831 0.0333 64 ASN 0.7238 0.0263 65 GLY 0.7877 0.0250 67 GLY 0.7721 0.0335 68 GLU 0.7961 0.0221 69 VAL 0.7242 0.0496 70 ASP 0.7126 0.0621 71 PHE 0.6840 0.0377 74 TYR 0.7424 0.0484 75 VAL 0.8684 0.0604 76 VAL 0.7552 0.0499 77 LEU 0.8858 0.0629 78 VAL 0.7596 0.0597 79 ALA 0.6122 0.0547 80 ALA 0.7134 0.0327 81 LEU 0.7965 0.0603 82 THR 0.7868 0.0585 83 VAL 0.6583 0.0468 84 ALA 0.6476 0.0385 87 ASN 0.7518 0.0326 88 PHE 0.5859 0.0235 89 PHE 0.6812 0.0485 91 GLU 0.3598 0.0239 stop_ save_ save_NOE_500 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '1H-15N HSQC type NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'C85M_S100A1, 1' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 10e4 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 GLU 0.6277 0.1220 6 THR 0.5792 0.0421 7 ALA 0.8619 0.0665 8 MET 0.7853 0.0495 10 THR 0.7604 0.0503 11 LEU 0.8387 0.0479 12 ILE 0.8176 0.0694 13 ASN 0.6966 0.1047 14 VAL 0.6346 0.0471 15 PHE 0.7745 0.0609 16 HIS 0.7915 0.0558 17 ALA 0.7021 0.0506 18 HIS 0.8000 0.0640 19 SER 0.7682 0.0652 20 GLY 0.7427 0.0608 21 LYS 0.7652 0.0388 22 GLU 0.8068 0.0326 26 TYR 0.7843 0.0553 27 LYS 0.8567 0.0430 28 LEU 0.5976 0.0574 29 SER 0.7156 0.0730 30 LYS 0.8011 0.0433 31 LYS 0.7739 0.0316 32 GLU 0.9253 0.0692 33 LEU 0.8006 0.0483 35 GLU 0.7340 0.0378 36 LEU 0.8669 0.0539 37 LEU 0.7887 0.0498 38 GLN 0.7382 0.0466 39 THR 0.6957 0.0561 40 GLU 0.7585 0.0527 42 SER 0.6225 0.0407 44 PHE 0.7153 0.0745 47 ALA 0.5184 0.0483 50 ASP 0.2599 0.0244 51 VAL 0.4231 0.0654 52 ASP 0.3797 0.0578 53 ALA 0.6813 0.0361 54 VAL 0.7093 0.0486 55 ASP 0.5885 0.0282 56 LYS 0.6339 0.0279 57 VAL 0.5679 0.0507 58 MET 0.6747 0.0425 60 GLU 0.7083 0.0479 61 LEU 0.6049 0.0644 63 GLU 0.7700 0.0464 64 ASN 0.7027 0.0342 65 GLY 0.7351 0.0276 67 GLY 0.6868 0.0417 68 GLU 0.7550 0.0278 69 VAL 0.6227 0.0521 70 ASP 0.6781 0.0748 71 PHE 0.8528 0.0740 74 TYR 0.6097 0.0552 75 VAL 0.9769 0.0987 76 VAL 0.5121 0.0940 77 LEU 0.6520 0.0598 78 VAL 0.8401 0.0797 79 ALA 0.6900 0.0761 80 ALA 0.6975 0.0531 81 LEU 0.6441 0.0591 82 THR 0.5606 0.0794 83 VAL 0.4870 0.0605 84 ALA 0.6248 0.0529 87 ASN 0.7142 0.0398 88 PHE 0.6073 0.0375 89 PHE 0.5894 0.0684 91 GLU 0.4832 0.0336 stop_ save_ save_NOE_700 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '1H-15N HSQC type NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _Mol_system_component_name 'C85M_S100A1, 1' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 10e4 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 GLU 0.7791 0.0418 4 LEU 0.9015 0.0290 5 GLU 0.8439 0.0141 6 THR 0.7639 0.0209 7 ALA 0.8881 0.0231 8 MET 0.8359 0.0232 10 THR 0.8327 0.0200 11 LEU 0.8725 0.0194 12 ILE 0.8409 0.0260 13 ASN 0.8971 0.0428 14 VAL 0.8807 0.0204 15 PHE 0.8438 0.0277 16 HIS 0.8671 0.0209 17 ALA 0.8436 0.0183 18 HIS 0.8202 0.0216 19 SER 0.8576 0.0239 20 GLY 0.8258 0.0234 21 LYS 0.8103 0.0130 22 GLU 0.8018 0.0112 25 LYS 0.9134 0.0286 26 TYR 0.8161 0.0192 27 LYS 0.8307 0.0120 28 LEU 0.8655 0.0205 29 SER 0.8423 0.0228 30 LYS 0.8481 0.0144 31 LYS 0.8066 0.0113 32 GLU 0.8429 0.0203 33 LEU 0.8697 0.0185 35 GLU 0.7907 0.0146 36 LEU 0.8287 0.0182 37 LEU 0.8270 0.0194 38 GLN 0.8600 0.0155 39 THR 0.8427 0.0198 40 GLU 0.7919 0.0185 42 SER 0.6596 0.0204 43 GLY 0.6621 0.0348 44 PHE 0.8030 0.0288 46 ASP 0.7218 0.0150 47 ALA 0.6364 0.0180 50 ASP 0.3721 0.0088 51 VAL 0.5272 0.0259 52 ASP 0.5916 0.0193 53 ALA 0.6972 0.0134 54 VAL 0.6994 0.0200 55 ASP 0.7638 0.0118 56 LYS 0.7676 0.0121 57 VAL 0.7469 0.0215 58 MET 0.8441 0.0166 60 GLU 0.8210 0.0192 61 LEU 0.7508 0.0276 63 GLU 0.7700 0.0144 64 ASN 0.7941 0.0118 65 GLY 0.8620 0.0098 67 GLY 0.8222 0.0131 68 GLU 0.8179 0.0106 69 VAL 0.8575 0.0202 70 ASP 0.8622 0.0267 71 PHE 0.7820 0.0233 74 TYR 0.8373 0.0238 75 VAL 0.7948 0.0316 76 VAL 0.8431 0.0286 77 LEU 0.8320 0.0291 78 VAL 0.8257 0.0344 79 ALA 0.8930 0.0325 80 ALA 0.7639 0.0215 81 LEU 0.8444 0.0381 82 THR 0.8168 0.0353 83 VAL 0.7900 0.0283 84 ALA 0.8612 0.0228 87 ASN 0.8502 0.0201 88 PHE 0.6771 0.0155 89 PHE 0.6336 0.0390 90 TRP 0.6300 0.0300 91 GLU 0.5532 0.0147 stop_ save_