data_17378 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of CEL-PEP-RAGE V domain complex ; _BMRB_accession_number 17378 _BMRB_flat_file_name bmr17378.str _Entry_type original _Submission_date 2010-12-23 _Accession_date 2010-12-23 _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 Xue Jing . . 2 Rai Vivek . . 3 Schmidt Ann-Marie . . 4 Frolov Sergey . . 5 Reverdatto Sergey . . 6 Singer David . . 7 Chabierski Stefan . . 8 Xie Jingjing . . 9 Burz David . . 10 Shekhtman Alexander . . 11 Hoffman Ralf . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 560 "13C chemical shifts" 345 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-18 original author . stop_ _Original_release_date 2011-05-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Advanced Glycation End Product Recognition by the Receptor for AGEs.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21565706 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xue Jing . . 2 Rai Vivek . . 3 Singer David . . 4 Chabierski Stefan . . 5 Xie Jingjing . . 6 Reverdatto Sergey . . 7 Burz David S. . 8 Schmidt 'Ann Marie' . . 9 Hoffmann Ralf . . 10 Shekhtman Alexander . . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 19 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 722 _Page_last 732 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PROTEIN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label v_domain $V_domain CEL-PEP $CEL-PEP 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE $MCL 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_V_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common V_domain _Molecular_mass 11571.429 _Mol_thiol_state 'all bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; GSAQNITARIGEPLVLKCKG APKKPPQRLEWKLNTGRTEA WKVLSPQGGGPWDSVARVLP NGSLFLPAVGIQDEGIFRCQ AMNRNGKETKSNYRVRVYQI PGKPE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ALA 4 GLN 5 ASN 6 ILE 7 THR 8 ALA 9 ARG 10 ILE 11 GLY 12 GLU 13 PRO 14 LEU 15 VAL 16 LEU 17 LYS 18 CYS 19 LYS 20 GLY 21 ALA 22 PRO 23 LYS 24 LYS 25 PRO 26 PRO 27 GLN 28 ARG 29 LEU 30 GLU 31 TRP 32 LYS 33 LEU 34 ASN 35 THR 36 GLY 37 ARG 38 THR 39 GLU 40 ALA 41 TRP 42 LYS 43 VAL 44 LEU 45 SER 46 PRO 47 GLN 48 GLY 49 GLY 50 GLY 51 PRO 52 TRP 53 ASP 54 SER 55 VAL 56 ALA 57 ARG 58 VAL 59 LEU 60 PRO 61 ASN 62 GLY 63 SER 64 LEU 65 PHE 66 LEU 67 PRO 68 ALA 69 VAL 70 GLY 71 ILE 72 GLN 73 ASP 74 GLU 75 GLY 76 ILE 77 PHE 78 ARG 79 CYS 80 GLN 81 ALA 82 MET 83 ASN 84 ARG 85 ASN 86 GLY 87 LYS 88 GLU 89 THR 90 LYS 91 SER 92 ASN 93 TYR 94 ARG 95 VAL 96 ARG 97 VAL 98 TYR 99 GLN 100 ILE 101 PRO 102 GLY 103 LYS 104 PRO 105 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-24 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 19739 entity_1 94.29 101 100.00 100.00 4.95e-65 BMRB 19953 V_domain 100.00 105 100.00 100.00 3.88e-69 PDB 2E5E "Solution Structure Of Variable-Type Domain Of Human Receptor For Advanced Glycation Endproducts" 94.29 101 100.00 100.00 4.95e-65 PDB 2L7U "Structure Of Cel-pep-rage V Domain Complex" 100.00 105 100.00 100.00 3.88e-69 PDB 2M1K "Interaction Of Human S100a6 (c3s) With V Domain Of Receptor For Advanced Glycation End Products (rage)" 94.29 101 100.00 100.00 4.95e-65 PDB 2MJW "Structural Insights Into Calcium Bound S100p - V Domain Of The Receptor For Advanced Glycation End Products (rage) Complex" 94.29 101 100.00 100.00 4.95e-65 PDB 2MOV "Receptor For Advanced Glycation End Products (rage) Specifically Recognizes Methylglyoxal Derived Ages" 100.00 105 100.00 100.00 3.88e-69 PDB 3CJJ "Crystal Structure Of Human Rage Ligand-Binding Domain" 98.10 219 100.00 100.00 8.66e-67 PDB 3O3U "Crystal Structure Of Human Receptor For Advanced Glycation Endproducts (Rage)" 100.00 581 99.05 99.05 5.07e-65 PDB 4LP4 "Crystal Structure Of The Human Rage Vc1 Fragment In Space Group P62" 98.10 212 100.00 100.00 7.45e-67 PDB 4LP5 "Crystal Structure Of The Full-length Human Rage Extracellular Domain (vc1c2 Fragment)" 98.10 304 100.00 100.00 4.85e-66 PDB 4OF5 "Refinement Of Rage-dna Complex In 3s59 Without Dna" 99.05 223 99.04 99.04 6.01e-67 PDB 4OFV "Refinement Of Rage-dna Complex In 3s58 Without Dna" 99.05 223 99.04 99.04 6.01e-67 PDB 4OI7 "Rage Recognizes Nucleic Acids And Promotes Inflammatory Responses To Dna" 99.05 223 99.04 99.04 6.01e-67 PDB 4OI8 "Rage Is A Nucleic Acid Receptor That Promotes Inflammatory Responses To Dna." 99.05 223 99.04 99.04 6.01e-67 PDB 4P2Y "Crystal Structure Of The Human Rage Ectodomain (fragment Vc1c2) In Complex With Mouse S100a6" 98.10 304 100.00 100.00 4.85e-66 DBJ BAA05958 "receptor of advanced glycosylation end products of proteins [Homo sapiens]" 98.10 404 100.00 100.00 5.34e-65 DBJ BAA89369 "advanced glycation endproducts receptor [Homo sapiens]" 98.10 404 100.00 100.00 5.34e-65 DBJ BAC65465 "soluble form of receptor for advanced glycation endproducts [Homo sapiens]" 98.10 347 100.00 100.00 1.30e-65 DBJ BAG35995 "unnamed protein product [Homo sapiens]" 98.10 404 100.00 100.00 5.34e-65 DBJ BAG60385 "unnamed protein product [Homo sapiens]" 98.10 435 100.00 100.00 5.98e-65 GB AAA03574 "receptor for advanced glycosylation end products, partial [Homo sapiens]" 98.10 404 99.03 100.00 2.87e-64 GB AAB47491 "receptor for advanced glycosylation end products [Homo sapiens]" 98.10 404 100.00 100.00 5.34e-65 GB AAH20669 "Advanced glycosylation end product-specific receptor [Homo sapiens]" 98.10 404 100.00 100.00 5.34e-65 GB AAX07272 "receptor for advanced glycosylation end-products [Homo sapiens]" 98.10 404 100.00 100.00 5.34e-65 GB AAX07273 "receptor for advanced glycation end-products splice variant 1 [Homo sapiens]" 98.10 347 100.00 100.00 1.30e-65 REF NP_001127 "advanced glycosylation end product-specific receptor isoform 1 precursor [Homo sapiens]" 98.10 404 100.00 100.00 5.34e-65 REF NP_001192046 "advanced glycosylation end product-specific receptor precursor [Macaca mulatta]" 98.10 403 98.06 99.03 7.56e-62 REF NP_001193858 "advanced glycosylation end product-specific receptor isoform 2 precursor [Homo sapiens]" 98.10 420 100.00 100.00 7.87e-65 REF NP_001193863 "advanced glycosylation end product-specific receptor isoform 4 precursor [Homo sapiens]" 98.10 363 100.00 100.00 2.19e-65 REF NP_001193865 "advanced glycosylation end product-specific receptor isoform 5 precursor [Homo sapiens]" 98.10 355 100.00 100.00 3.46e-65 SP Q15109 "RecName: Full=Advanced glycosylation end product-specific receptor; AltName: Full=Receptor for advanced glycosylation end produ" 98.10 404 100.00 100.00 5.34e-65 stop_ save_ save_CEL-PEP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CEL-PEP _Molecular_mass 724.677 _Mol_thiol_state . _Details . _Residue_count 7 _Mol_residue_sequence DEFXADE loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . ASP 2 146 GLU 3 147 PHE 4 148 CEL 5 149 ALA 6 150 ASP 7 151 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_MCL _Saveframe_category monomeric_polymer _Mol_type polymer _Name_common MCL _Molecular_mass . _Mol_thiol_state . _Details . _Residue_count . _Mol_residue_sequence . loop_ _Residue_seq_code _Residue_label 1 MCL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_MCL _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common NZ-(1-CARBOXYETHYL)-LYSINE _BMRB_code . _PDB_code MCL _Standard_residue_derivative . _Molecular_mass 218.250 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 9 10:49:18 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? NZ NZ N . 0 . ? CX1 CX1 C . 0 . ? C1 C1 C . 0 . ? CX2 CX2 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HZ HZ H . 0 . ? HX1 HX1 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? HO1 HO1 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE NZ ? ? SING CE HE2 ? ? SING CE HE3 ? ? SING NZ CX1 ? ? SING NZ HZ ? ? SING CX1 C1 ? ? SING CX1 CX2 ? ? SING CX1 HX1 ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING C1 H13 ? ? SING CX2 O1 ? ? DOUB CX2 O2 ? ? SING O1 HO1 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_CEL _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE _BMRB_code . _PDB_code CEL _Standard_residue_derivative . _Molecular_mass 381.372 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 9 10:56:51 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons S1 S1 S . 0 . ? C15 C15 C . 0 . ? C14 C14 C . 0 . ? C13 C13 C . 0 . ? C12 C12 C . 0 . ? C17 C17 C . 0 . ? C16 C16 C . 0 . ? N2 N2 N . 0 . ? C3 C3 C . 0 . ? C5 C5 C . 0 . ? C10 C10 C . 0 . ? C9 C9 C . 0 . ? C8 C8 C . 0 . ? C11 C11 C . 0 . ? C7 C7 C . 0 . ? C6 C6 C . 0 . ? C2 C2 C . 0 . ? C1 C1 C . 0 . ? C4 C4 C . 0 . ? F3 F3 F . 0 . ? F2 F2 F . 0 . ? F1 F1 F . 0 . ? N1 N1 N . 0 . ? N3 N3 N . 0 . ? O2 O2 O . 0 . ? O1 O1 O . 0 . ? H14C H14C H . 0 . ? H13C H13C H . 0 . ? H17C H17C H . 0 . ? H16C H16C H . 0 . ? H10C H10C H . 0 . ? HC9 HC9 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H113 H113 H . 0 . ? HC7 HC7 H . 0 . ? HC6 HC6 H . 0 . ? HC2 HC2 H . 0 . ? HN31 HN31 H . 0 . ? HN32 HN32 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING S1 C15 ? ? SING S1 N3 ? ? DOUB S1 O2 ? ? DOUB S1 O1 ? ? DOUB C15 C14 ? ? SING C15 C16 ? ? SING C14 C13 ? ? SING C14 H14C ? ? DOUB C13 C12 ? ? SING C13 H13C ? ? SING C12 C17 ? ? SING C12 N2 ? ? DOUB C17 C16 ? ? SING C17 H17C ? ? SING C16 H16C ? ? SING N2 C3 ? ? SING N2 N1 ? ? SING C3 C5 ? ? DOUB C3 C2 ? ? DOUB C5 C10 ? ? SING C5 C6 ? ? SING C10 C9 ? ? SING C10 H10C ? ? DOUB C9 C8 ? ? SING C9 HC9 ? ? SING C8 C11 ? ? SING C8 C7 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C11 H113 ? ? DOUB C7 C6 ? ? SING C7 HC7 ? ? SING C6 HC6 ? ? SING C2 C1 ? ? SING C2 HC2 ? ? SING C1 C4 ? ? DOUB C1 N1 ? ? SING C4 F3 ? ? SING C4 F2 ? ? SING C4 F1 ? ? SING N3 HN31 ? ? SING N3 HN32 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $V_domain Human 9606 Eukaryota Metazoa Homo sapiens $CEL-PEP cow 9913 Eukaryota Metazoa Bos taurus $MCL 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 $V_domain 'recombinant technology' . Escherichia coli . pet28 $CEL-PEP 'chemical synthesis' . E. "coli - cell free" . n/a $MCL 'chemical synthesis' . E. "coli - cell free" . n/a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mM potassium phosphate [pH 6.5], 100 mM NaCl, 0.02% (w/v) NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $V_domain 0.1 mM '[U-100% 13C; U-100% 15N]' $CEL-PEP 0.3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample-2 _Saveframe_category sample _Sample_type solution _Details '10 mM potassium phosphate [pH 6.5], 100 mM NaCl, 0.02% (w/v) NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $V_domain 0.32 mM '[U-100% 13C; U-100% 15N]' $CEL-PEP 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample-2 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample-2 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample-2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.130 . M pH 6.5 . pH pressure 1 . atm temperature 298 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(CA)CO' '3D 1H-13C NOESY aromatic' 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 v_domain _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 4.167 0.020 1 2 1 1 GLY HA3 H 4.167 0.020 1 3 1 1 GLY H H 8.574 0.020 1 4 1 1 GLY C C 182.218 0.3 1 5 1 1 GLY CA C 45.278 0.3 1 6 1 1 GLY N N 109.581 0.3 1 7 2 2 SER H H 7.718 0.020 1 8 2 2 SER CA C 56.058 0.3 1 9 2 2 SER CB C 73.640 0.3 1 10 2 2 SER N N 120.242 0.3 1 11 3 3 ALA H H 8.270 0.020 1 12 3 3 ALA HA H 4.255 0.020 1 13 3 3 ALA HB H 1.122 0.020 1 14 3 3 ALA CA C 52.796 0.3 1 15 3 3 ALA CB C 19.073 0.3 1 16 3 3 ALA N N 125.382 0.3 1 17 4 4 GLN H H 8.369 0.020 1 18 4 4 GLN HA H 4.376 0.020 1 19 4 4 GLN HB2 H 1.981 0.020 1 20 4 4 GLN HB3 H 1.981 0.020 1 21 4 4 GLN HG2 H 2.464 0.020 1 22 4 4 GLN HG3 H 2.464 0.020 1 23 4 4 GLN C C 180.249 0.3 1 24 4 4 GLN CA C 55.247 0.3 1 25 4 4 GLN CB C 30.734 0.3 1 26 4 4 GLN N N 121.681 0.3 1 27 5 5 ASN H H 8.855 0.020 1 28 5 5 ASN HA H 5.295 0.020 1 29 5 5 ASN HB2 H 2.670 0.020 1 30 5 5 ASN HB3 H 2.670 0.020 1 31 5 5 ASN HD21 H 5.906 0.020 1 32 5 5 ASN HD22 H 7.815 0.020 1 33 5 5 ASN C C 180.338 0.3 1 34 5 5 ASN CA C 53.778 0.3 1 35 5 5 ASN CB C 39.425 0.3 1 36 5 5 ASN N N 125.011 0.3 1 37 6 6 ILE H H 9.029 0.020 1 38 6 6 ILE HA H 4.442 0.020 1 39 6 6 ILE HB H 1.817 0.020 1 40 6 6 ILE HG2 H 0.763 0.020 1 41 6 6 ILE C C 180.658 0.3 1 42 6 6 ILE CA C 58.746 0.3 1 43 6 6 ILE CB C 40.589 0.3 1 44 6 6 ILE CG1 C 28.373 0.3 1 45 6 6 ILE CD1 C 14.279 0.3 1 46 6 6 ILE N N 126.410 0.3 1 47 7 7 THR H H 8.646 0.020 1 48 7 7 THR HA H 4.934 0.020 1 49 7 7 THR HB H 3.884 0.020 1 50 7 7 THR HG2 H 0.961 0.020 1 51 7 7 THR C C 182.475 0.3 1 52 7 7 THR CA C 61.385 0.3 1 53 7 7 THR CB C 69.377 0.3 1 54 7 7 THR N N 123.534 0.3 1 55 8 8 ALA H H 8.962 0.020 1 56 8 8 ALA HA H 4.524 0.020 1 57 8 8 ALA HB H 1.167 0.020 1 58 8 8 ALA C C 180.516 0.3 1 59 8 8 ALA CA C 49.905 0.3 1 60 8 8 ALA CB C 22.770 0.3 1 61 8 8 ALA N N 130.785 0.3 1 62 9 9 ARG H H 8.253 0.020 1 63 9 9 ARG HA H 4.475 0.020 1 64 9 9 ARG HB2 H 1.604 0.020 2 65 9 9 ARG HB3 H 1.407 0.020 2 66 9 9 ARG HG2 H 1.295 0.020 1 67 9 9 ARG HG3 H 1.295 0.020 1 68 9 9 ARG HD2 H 3.071 0.020 1 69 9 9 ARG HD3 H 3.071 0.020 1 70 9 9 ARG CA C 55.318 0.3 1 71 9 9 ARG CB C 31.026 0.3 1 72 9 9 ARG CD C 43.806 0.3 1 73 9 9 ARG N N 121.142 0.3 1 74 10 10 ILE H H 8.033 0.020 1 75 10 10 ILE HA H 3.416 0.020 1 76 10 10 ILE HB H 1.475 0.020 1 77 10 10 ILE HG12 H 1.065 0.020 1 78 10 10 ILE HG13 H 1.065 0.020 1 79 10 10 ILE HG2 H 0.837 0.020 1 80 10 10 ILE HD1 H 0.762 0.020 1 81 10 10 ILE C C 179.374 0.3 1 82 10 10 ILE CA C 62.983 0.3 1 83 10 10 ILE CB C 37.678 0.3 1 84 10 10 ILE CG1 C 27.351 0.3 1 85 10 10 ILE CG2 C 17.040 0.3 1 86 10 10 ILE CD1 C 13.885 0.3 1 87 10 10 ILE N N 122.711 0.3 1 88 11 11 GLY H H 9.422 0.020 1 89 11 11 GLY HA2 H 4.130 0.020 2 90 11 11 GLY HA3 H 3.294 0.020 2 91 11 11 GLY C C 182.099 0.3 1 92 11 11 GLY CA C 44.963 0.3 1 93 11 11 GLY N N 114.163 0.3 1 94 12 12 GLU H H 7.584 0.020 1 95 12 12 GLU HA H 4.650 0.020 1 96 12 12 GLU HB2 H 1.887 0.020 1 97 12 12 GLU HB3 H 1.887 0.020 1 98 12 12 GLU HG2 H 2.114 0.020 1 99 12 12 GLU HG3 H 2.114 0.020 1 100 12 12 GLU C C 182.012 0.3 1 101 12 12 GLU CA C 54.326 0.3 1 102 12 12 GLU CB C 29.647 0.3 1 103 12 12 GLU N N 120.916 0.3 1 104 13 13 PRO HA H 4.622 0.020 1 105 13 13 PRO HB2 H 2.225 0.020 1 106 13 13 PRO HB3 H 2.225 0.020 1 107 13 13 PRO CA C 61.936 0.3 1 108 13 13 PRO CB C 33.439 0.3 1 109 13 13 PRO CG C 27.743 0.3 1 110 13 13 PRO CD C 51.444 0.3 1 111 14 14 LEU H H 8.555 0.020 1 112 14 14 LEU HA H 4.393 0.020 1 113 14 14 LEU HB2 H 1.267 0.020 2 114 14 14 LEU HB3 H 1.039 0.020 2 115 14 14 LEU HG H 1.780 0.020 1 116 14 14 LEU HD1 H 0.885 0.020 1 117 14 14 LEU HD2 H 0.885 0.020 1 118 14 14 LEU CA C 54.384 0.3 1 119 14 14 LEU CB C 46.895 0.3 1 120 14 14 LEU N N 122.239 0.3 1 121 15 15 VAL H H 8.010 0.020 1 122 15 15 VAL HA H 4.852 0.020 1 123 15 15 VAL HB H 1.669 0.020 1 124 15 15 VAL HG1 H 1.144 0.020 1 125 15 15 VAL HG2 H 0.627 0.020 1 126 15 15 VAL C C 180.427 0.3 1 127 15 15 VAL CA C 60.757 0.3 1 128 15 15 VAL CB C 33.605 0.3 1 129 15 15 VAL CG1 C 22.827 0.3 1 130 15 15 VAL CG2 C 21.754 0.3 1 131 15 15 VAL N N 124.751 0.3 1 132 16 16 LEU H H 8.847 0.020 1 133 16 16 LEU HA H 4.278 0.020 1 134 16 16 LEU HB2 H 1.548 0.020 1 135 16 16 LEU HB3 H 1.548 0.020 1 136 16 16 LEU HD1 H 0.991 0.020 1 137 16 16 LEU HD2 H 0.733 0.020 1 138 16 16 LEU CA C 52.209 0.3 1 139 16 16 LEU CB C 43.912 0.3 1 140 16 16 LEU CG C 27.271 0.3 1 141 16 16 LEU CD1 C 23.413 0.3 1 142 16 16 LEU CD2 C 24.043 0.3 1 143 16 16 LEU N N 126.833 0.3 1 144 17 17 LYS H H 8.240 0.020 1 145 17 17 LYS HA H 4.814 0.020 1 146 17 17 LYS HB2 H 1.681 0.020 1 147 17 17 LYS HB3 H 1.681 0.020 1 148 17 17 LYS HG2 H 1.386 0.020 1 149 17 17 LYS HG3 H 1.386 0.020 1 150 17 17 LYS HE2 H 3.208 0.020 1 151 17 17 LYS HE3 H 3.208 0.020 1 152 17 17 LYS C C 177.595 0.3 1 153 17 17 LYS CA C 56.872 0.3 1 154 17 17 LYS CB C 34.070 0.3 1 155 17 17 LYS CG C 25.224 0.3 1 156 17 17 LYS CD C 28.294 0.3 1 157 17 17 LYS N N 122.534 0.3 1 158 18 18 CYS H H 8.882 0.020 1 159 18 18 CYS HA H 4.489 0.020 1 160 18 18 CYS HB2 H 2.277 0.020 2 161 18 18 CYS HB3 H 2.079 0.020 2 162 18 18 CYS CA C 66.588 0.3 1 163 18 18 CYS CB C 42.274 0.3 1 164 18 18 CYS N N 127.085 0.3 1 165 19 19 LYS H H 8.123 0.020 1 166 19 19 LYS HA H 4.590 0.020 1 167 19 19 LYS HB2 H 1.826 0.020 1 168 19 19 LYS HB3 H 1.826 0.020 1 169 19 19 LYS HG2 H 1.401 0.020 1 170 19 19 LYS HG3 H 1.401 0.020 1 171 19 19 LYS HD2 H 1.705 0.020 1 172 19 19 LYS HD3 H 1.705 0.020 1 173 19 19 LYS HE2 H 2.949 0.020 1 174 19 19 LYS HE3 H 2.949 0.020 1 175 19 19 LYS C C 174.655 0.3 1 176 19 19 LYS CA C 58.753 0.3 1 177 19 19 LYS CB C 30.811 0.3 1 178 19 19 LYS CG C 24.830 0.3 1 179 19 19 LYS CD C 29.161 0.3 1 180 19 19 LYS N N 126.461 0.3 1 181 20 20 GLY H H 8.430 0.020 1 182 20 20 GLY HA2 H 3.851 0.020 2 183 20 20 GLY HA3 H 3.490 0.020 2 184 20 20 GLY C C 182.286 0.3 1 185 20 20 GLY N N 109.992 0.3 1 186 21 21 ALA H H 7.366 0.020 1 187 21 21 ALA HA H 4.315 0.020 1 188 21 21 ALA HB H 1.210 0.020 1 189 21 21 ALA C C 179.946 0.3 1 190 21 21 ALA CA C 49.916 0.3 1 191 21 21 ALA CB C 18.331 0.3 1 192 21 21 ALA N N 122.552 0.3 1 193 22 22 PRO HA H 4.376 0.020 1 194 22 22 PRO HB2 H 1.945 0.020 1 195 22 22 PRO HB3 H 1.945 0.020 1 196 22 22 PRO C C 179.442 0.3 1 197 22 22 PRO CA C 63.079 0.3 1 198 22 22 PRO CB C 32.363 0.3 1 199 23 23 LYS H H 8.279 0.020 1 200 23 23 LYS HA H 4.081 0.020 1 201 23 23 LYS HB2 H 1.826 0.020 1 202 23 23 LYS HB3 H 1.826 0.020 1 203 23 23 LYS HG2 H 1.395 0.020 1 204 23 23 LYS HG3 H 1.395 0.020 1 205 23 23 LYS HD2 H 1.661 0.020 1 206 23 23 LYS HD3 H 1.661 0.020 1 207 23 23 LYS HE2 H 2.904 0.020 1 208 23 23 LYS HE3 H 2.904 0.020 1 209 23 23 LYS C C 180.160 0.3 1 210 23 23 LYS CA C 57.732 0.3 1 211 23 23 LYS CB C 32.906 0.3 1 212 23 23 LYS CG C 24.830 0.3 1 213 23 23 LYS CD C 29.161 0.3 1 214 23 23 LYS N N 119.560 0.3 1 215 24 24 LYS H H 7.281 0.020 1 216 24 24 LYS HA H 4.285 0.020 1 217 24 24 LYS HB2 H 1.780 0.020 1 218 24 24 LYS HB3 H 1.780 0.020 1 219 24 24 LYS HD2 H 1.674 0.020 1 220 24 24 LYS HD3 H 1.674 0.020 1 221 24 24 LYS HE2 H 2.934 0.020 1 222 24 24 LYS HE3 H 2.934 0.020 1 223 24 24 LYS C C 182.564 0.3 1 224 24 24 LYS CA C 52.926 0.3 1 225 24 24 LYS CB C 33.682 0.3 1 226 24 24 LYS CG C 25.066 0.3 1 227 24 24 LYS CD C 30.027 0.3 1 228 24 24 LYS N N 116.784 0.3 1 229 28 28 ARG H H 9.109 0.020 1 230 28 28 ARG HA H 4.458 0.020 1 231 28 28 ARG HB2 H 1.719 0.020 1 232 28 28 ARG HB3 H 1.719 0.020 1 233 28 28 ARG HG2 H 1.598 0.020 1 234 28 28 ARG HG3 H 1.598 0.020 1 235 28 28 ARG HD2 H 3.253 0.020 1 236 28 28 ARG HD3 H 3.253 0.020 1 237 28 28 ARG N N 125.840 0.3 1 238 29 29 LEU H H 7.799 0.020 1 239 29 29 LEU HA H 4.590 0.020 1 240 29 29 LEU HB2 H 1.556 0.020 1 241 29 29 LEU HB3 H 1.556 0.020 1 242 29 29 LEU HG H 1.997 0.020 1 243 29 29 LEU HD1 H 0.861 0.020 1 244 29 29 LEU HD2 H 0.991 0.020 1 245 29 29 LEU CA C 54.323 0.3 1 246 29 29 LEU CB C 45.484 0.3 1 247 29 29 LEU CG C 22.262 0.3 1 248 29 29 LEU CD1 C 26.301 0.3 1 249 29 29 LEU CD2 C 25.302 0.3 1 250 29 29 LEU N N 121.383 0.3 1 251 30 30 GLU H H 7.994 0.020 1 252 30 30 GLU HA H 4.164 0.020 1 253 30 30 GLU HB2 H 2.054 0.020 1 254 30 30 GLU HB3 H 2.054 0.020 1 255 30 30 GLU HG2 H 2.297 0.020 1 256 30 30 GLU HG3 H 2.297 0.020 1 257 30 30 GLU CA C 54.323 0.3 1 258 30 30 GLU CB C 29.757 0.3 1 259 30 30 GLU N N 121.472 0.3 1 260 32 32 LYS H H 9.738 0.020 1 261 32 32 LYS HA H 4.543 0.020 1 262 32 32 LYS HB2 H 1.328 0.020 1 263 32 32 LYS HB3 H 1.328 0.020 1 264 32 32 LYS HG2 H 1.006 0.020 1 265 32 32 LYS HD2 H 1.765 0.020 1 266 32 32 LYS HD3 H 1.765 0.020 1 267 32 32 LYS HE2 H 2.889 0.020 1 268 32 32 LYS HE3 H 2.889 0.020 1 269 32 32 LYS C C 180.676 0.3 1 270 32 32 LYS CA C 55.066 0.3 1 271 32 32 LYS CB C 32.291 0.3 1 272 32 32 LYS CG C 24.830 0.3 1 273 32 32 LYS CD C 28.924 0.3 1 274 32 32 LYS N N 120.067 0.3 1 275 33 33 LEU H H 9.195 0.020 1 276 33 33 LEU HA H 5.164 0.020 1 277 33 33 LEU HB2 H 1.066 0.020 1 278 33 33 LEU HB3 H 1.066 0.020 1 279 33 33 LEU HD1 H 0.763 0.020 1 280 33 33 LEU HD2 H 0.330 0.020 1 281 33 33 LEU CA C 54.323 0.3 1 282 33 33 LEU CB C 43.680 0.3 1 283 33 33 LEU CG C 27.035 0.3 1 284 33 33 LEU CD1 C 24.436 0.3 1 285 33 33 LEU CD2 C 23.169 0.3 1 286 33 33 LEU N N 121.803 0.3 1 287 34 34 ASN H H 8.194 0.020 1 288 34 34 ASN HA H 4.240 0.020 1 289 34 34 ASN HB2 H 2.585 0.020 1 290 34 34 ASN HB3 H 2.585 0.020 1 291 34 34 ASN HD21 H 6.890 0.020 1 292 34 34 ASN HD22 H 7.072 0.020 1 293 34 34 ASN C C 180.213 0.3 1 294 34 34 ASN CA C 52.416 0.3 1 295 34 34 ASN CB C 36.786 0.3 1 296 34 34 ASN N N 119.192 0.3 1 297 35 35 THR H H 8.104 0.020 1 298 35 35 THR HA H 4.983 0.020 1 299 35 35 THR HB H 2.047 0.020 1 300 35 35 THR C C 180.071 0.3 1 301 35 35 THR CA C 59.212 0.3 1 302 35 35 THR CB C 72.326 0.3 1 303 35 35 THR N N 116.747 0.3 1 304 36 36 GLY H H 7.983 0.020 1 305 36 36 GLY HA2 H 3.933 0.020 1 306 36 36 GLY HA3 H 3.933 0.020 1 307 36 36 GLY C C 180.215 0.3 1 308 36 36 GLY CA C 47.260 0.3 1 309 36 36 GLY N N 108.825 0.3 1 310 37 37 ARG H H 8.076 0.020 1 311 37 37 ARG HA H 4.093 0.020 1 312 37 37 ARG HB2 H 1.387 0.020 1 313 37 37 ARG HB3 H 1.387 0.020 1 314 37 37 ARG HG2 H 1.737 0.020 1 315 37 37 ARG HG3 H 1.737 0.020 1 316 37 37 ARG HD2 H 2.949 0.020 1 317 37 37 ARG HD3 H 2.949 0.020 1 318 37 37 ARG C C 178.788 0.3 1 319 37 37 ARG CA C 57.505 0.3 1 320 37 37 ARG CB C 31.898 0.3 1 321 37 37 ARG CG C 27.077 0.3 1 322 37 37 ARG CD C 43.097 0.3 1 323 37 37 ARG N N 117.907 0.3 1 324 38 38 THR H H 7.463 0.020 1 325 38 38 THR HA H 4.426 0.020 1 326 38 38 THR HB H 4.224 0.020 1 327 38 38 THR HG2 H 1.507 0.020 1 328 38 38 THR C C 181.098 0.3 1 329 38 38 THR CA C 61.725 0.3 1 330 38 38 THR CB C 70.314 0.3 1 331 38 38 THR N N 108.611 0.3 1 332 39 39 GLU H H 8.580 0.020 1 333 39 39 GLU HA H 4.015 0.020 1 334 39 39 GLU HB2 H 1.932 0.020 1 335 39 39 GLU HB3 H 1.932 0.020 1 336 39 39 GLU HG2 H 2.190 0.020 1 337 39 39 GLU HG3 H 2.190 0.020 1 338 39 39 GLU C C 180.410 0.3 1 339 39 39 GLU CA C 57.859 0.3 1 340 39 39 GLU CB C 29.182 0.3 1 341 39 39 GLU CG C 34.436 0.3 1 342 39 39 GLU N N 120.194 0.3 1 343 40 40 ALA H H 7.734 0.020 1 344 40 40 ALA HA H 3.999 0.020 1 345 40 40 ALA HB H 1.345 0.020 1 346 40 40 ALA C C 179.162 0.3 1 347 40 40 ALA CA C 51.608 0.3 1 348 40 40 ALA CB C 20.054 0.3 1 349 40 40 ALA N N 122.043 0.3 1 350 41 41 TRP H H 7.836 0.020 1 351 41 41 TRP HA H 4.557 0.020 1 352 41 41 TRP HB2 H 2.984 0.020 2 353 41 41 TRP HB3 H 2.810 0.020 2 354 41 41 TRP C C 178.895 0.3 1 355 41 41 TRP CA C 58.281 0.3 1 356 41 41 TRP CB C 29.823 0.3 1 357 41 41 TRP N N 119.285 0.3 1 358 42 42 LYS H H 9.214 0.020 1 359 42 42 LYS HA H 4.590 0.020 1 360 42 42 LYS HB2 H 1.472 0.020 1 361 42 42 LYS HB3 H 1.472 0.020 1 362 42 42 LYS HG2 H 1.364 0.020 1 363 42 42 LYS HG3 H 1.364 0.020 1 364 42 42 LYS HD2 H 1.902 0.020 1 365 42 42 LYS HD3 H 1.902 0.020 1 366 42 42 LYS HE2 H 2.828 0.020 1 367 42 42 LYS HE3 H 2.828 0.020 1 368 42 42 LYS C C 180.908 0.3 1 369 42 42 LYS CA C 54.579 0.3 1 370 42 42 LYS CB C 34.870 0.3 1 371 42 42 LYS CG C 24.322 0.3 1 372 42 42 LYS CD C 28.924 0.3 1 373 42 42 LYS N N 125.849 0.3 1 374 43 43 VAL H H 8.344 0.020 1 375 43 43 VAL HA H 4.606 0.020 1 376 43 43 VAL HB H 2.158 0.020 1 377 43 43 VAL HG1 H 0.839 0.020 1 378 43 43 VAL HG2 H 0.839 0.020 1 379 43 43 VAL C C 179.554 0.3 1 380 43 43 VAL CA C 62.006 0.3 1 381 43 43 VAL CB C 32.643 0.3 1 382 43 43 VAL CG1 C 21.050 0.3 1 383 43 43 VAL N N 124.313 0.3 1 384 44 44 LEU H H 8.523 0.020 1 385 44 44 LEU HA H 4.524 0.020 1 386 44 44 LEU HB2 H 1.423 0.020 1 387 44 44 LEU HB3 H 1.423 0.020 1 388 44 44 LEU HG H 1.590 0.020 1 389 44 44 LEU HD1 H 1.099 0.020 1 390 44 44 LEU HD2 H 0.930 0.020 1 391 44 44 LEU C C 178.913 0.3 1 392 44 44 LEU CA C 54.379 0.3 1 393 44 44 LEU CB C 42.451 0.3 1 394 44 44 LEU CG C 26.873 0.3 1 395 44 44 LEU CD1 C 25.059 0.3 1 396 44 44 LEU N N 122.206 0.3 1 397 45 45 SER H H 8.712 0.020 1 398 45 45 SER HA H 4.953 0.020 1 399 45 45 SER HB2 H 3.872 0.020 1 400 45 45 SER HB3 H 3.872 0.020 1 401 45 45 SER C C 181.717 0.3 1 402 45 45 SER CA C 55.886 0.3 1 403 45 45 SER CB C 64.530 0.3 1 404 45 45 SER N N 118.360 0.3 1 405 46 46 PRO HA H 4.311 0.020 1 406 46 46 PRO HB2 H 2.375 0.020 2 407 46 46 PRO HB3 H 2.014 0.020 2 408 46 46 PRO C C 178.695 0.3 1 409 46 46 PRO CA C 64.638 0.3 1 410 46 46 PRO CB C 31.898 0.3 1 411 46 46 PRO CG C 27.665 0.3 1 412 47 47 GLN H H 8.176 0.020 1 413 47 47 GLN HA H 4.270 0.020 1 414 47 47 GLN HB2 H 2.034 0.020 1 415 47 47 GLN HB3 H 2.034 0.020 1 416 47 47 GLN HG2 H 2.297 0.020 1 417 47 47 GLN HG3 H 2.297 0.020 1 418 47 47 GLN HE21 H 7.466 0.020 1 419 47 47 GLN HE22 H 6.815 0.020 1 420 47 47 GLN C C 179.055 0.3 1 421 47 47 GLN CA C 56.809 0.3 1 422 47 47 GLN CB C 29.157 0.3 1 423 47 47 GLN CG C 34.357 0.3 1 424 47 47 GLN N N 116.933 0.3 1 425 48 48 GLY H H 8.009 0.020 1 426 48 48 GLY HA2 H 4.015 0.020 1 427 48 48 GLY HA3 H 4.015 0.020 1 428 48 48 GLY C C 181.200 0.3 1 429 48 48 GLY CA C 45.669 0.3 1 430 48 48 GLY N N 108.903 0.3 1 431 49 49 GLY H H 9.061 0.020 1 432 49 49 GLY HA2 H 4.005 0.020 1 433 49 49 GLY HA3 H 4.005 0.020 1 434 49 49 GLY C C 181.183 0.3 1 435 49 49 GLY N N 110.474 0.3 1 436 50 50 GLY H H 9.001 0.020 1 437 50 50 GLY HA2 H 3.983 0.020 1 438 50 50 GLY HA3 H 3.983 0.020 1 439 50 50 GLY C C 180.911 0.3 1 440 50 50 GLY CA C 45.160 0.3 1 441 50 50 GLY N N 110.287 0.3 1 442 51 51 PRO HA H 4.179 0.020 1 443 51 51 PRO HB2 H 2.063 0.020 2 444 51 51 PRO HB3 H 1.369 0.020 2 445 51 51 PRO C C 177.388 0.3 1 446 51 51 PRO CA C 64.638 0.3 1 447 51 51 PRO CB C 31.610 0.3 1 448 52 52 TRP H H 8.474 0.020 1 449 52 52 TRP HA H 4.393 0.020 1 450 52 52 TRP HB2 H 3.409 0.020 2 451 52 52 TRP HB3 H 3.150 0.020 2 452 52 52 TRP C C 178.913 0.3 1 453 52 52 TRP CA C 58.686 0.3 1 454 52 52 TRP CB C 28.435 0.3 1 455 52 52 TRP N N 118.198 0.3 1 456 53 53 ASP H H 7.734 0.020 1 457 53 53 ASP HA H 4.328 0.020 1 458 53 53 ASP HB2 H 2.645 0.020 2 459 53 53 ASP HB3 H 2.519 0.020 2 460 53 53 ASP C C 179.216 0.3 1 461 53 53 ASP CB C 40.589 0.3 1 462 53 53 ASP N N 120.269 0.3 1 463 54 54 SER H H 7.758 0.020 1 464 54 54 SER HA H 4.179 0.020 1 465 54 54 SER HB2 H 3.736 0.020 1 466 54 54 SER HB3 H 3.736 0.020 1 467 54 54 SER C C 181.590 0.3 1 468 54 54 SER CA C 59.705 0.3 1 469 54 54 SER CB C 63.402 0.3 1 470 54 54 SER N N 110.519 0.3 1 471 55 55 VAL H H 7.805 0.020 1 472 55 55 VAL HA H 4.343 0.020 1 473 55 55 VAL HB H 1.915 0.020 1 474 55 55 VAL HG1 H 0.854 0.020 1 475 55 55 VAL HG2 H 0.854 0.020 1 476 55 55 VAL C C 180.908 0.3 1 477 55 55 VAL CA C 63.429 0.3 1 478 55 55 VAL CB C 33.605 0.3 1 479 55 55 VAL CG1 C 21.365 0.3 1 480 55 55 VAL CG2 C 20.735 0.3 1 481 55 55 VAL N N 119.941 0.3 1 482 56 56 ALA H H 8.195 0.020 1 483 56 56 ALA HA H 4.718 0.020 1 484 56 56 ALA HB H 1.044 0.020 1 485 56 56 ALA C C 181.406 0.3 1 486 56 56 ALA CA C 51.875 0.3 1 487 56 56 ALA CB C 19.794 0.3 1 488 56 56 ALA N N 120.796 0.3 1 489 57 57 ARG H H 8.854 0.020 1 490 57 57 ARG HA H 4.606 0.020 1 491 57 57 ARG HB2 H 1.751 0.020 1 492 57 57 ARG HB3 H 1.751 0.020 1 493 57 57 ARG HG2 H 1.358 0.020 1 494 57 57 ARG HG3 H 1.358 0.020 1 495 57 57 ARG HD2 H 3.091 0.020 1 496 57 57 ARG HD3 H 3.091 0.020 1 497 57 57 ARG C C 181.780 0.3 1 498 57 57 ARG CA C 54.071 0.3 1 499 57 57 ARG CB C 34.070 0.3 1 500 57 57 ARG CG C 28.350 0.3 1 501 57 57 ARG CD C 42.982 0.3 1 502 57 57 ARG N N 118.535 0.3 1 503 58 58 VAL H H 8.594 0.020 1 504 58 58 VAL HA H 4.229 0.020 1 505 58 58 VAL HB H 1.833 0.020 1 506 58 58 VAL HG1 H 0.964 0.020 1 507 58 58 VAL HG2 H 0.964 0.020 1 508 58 58 VAL C C 178.859 0.3 1 509 58 58 VAL CA C 62.727 0.3 1 510 58 58 VAL CB C 31.898 0.3 1 511 58 58 VAL CG1 C 21.752 0.3 1 512 58 58 VAL N N 123.786 0.3 1 513 59 59 LEU H H 9.275 0.020 1 514 59 59 LEU HA H 4.255 0.020 1 515 59 59 LEU HB2 H 1.731 0.020 1 516 59 59 LEU HB3 H 1.731 0.020 1 517 59 59 LEU HG H 1.506 0.020 1 518 59 59 LEU HD1 H 1.037 0.020 1 519 59 59 LEU HD2 H 0.961 0.020 1 520 59 59 LEU C C 178.895 0.3 1 521 59 59 LEU CA C 54.012 0.3 1 522 59 59 LEU CB C 38.995 0.3 1 523 59 59 LEU CG C 26.038 0.3 1 524 59 59 LEU CD1 C 24.279 0.3 1 525 59 59 LEU CD2 C 23.334 0.3 1 526 59 59 LEU N N 129.460 0.3 1 527 60 60 PRO HA H 4.270 0.020 1 528 60 60 PRO HB2 H 2.299 0.020 2 529 60 60 PRO HB3 H 1.843 0.020 2 530 60 60 PRO C C 179.442 0.3 1 531 60 60 PRO CA C 65.933 0.3 1 532 61 61 ASN H H 7.248 0.020 1 533 61 61 ASN HA H 4.461 0.020 1 534 61 61 ASN HB2 H 3.146 0.020 2 535 61 61 ASN HB3 H 2.661 0.020 2 536 61 61 ASN HD21 H 6.496 0.020 1 537 61 61 ASN HD22 H 7.360 0.020 1 538 61 61 ASN C C 179.570 0.3 1 539 61 61 ASN CA C 52.242 0.3 1 540 61 61 ASN CB C 37.532 0.3 1 541 61 61 ASN N N 109.938 0.3 1 542 62 62 GLY H H 8.504 0.020 1 543 62 62 GLY HA2 H 4.103 0.020 1 544 62 62 GLY HA3 H 4.103 0.020 1 545 62 62 GLY C C 182.796 0.3 1 546 62 62 GLY CA C 45.530 0.3 1 547 62 62 GLY N N 108.629 0.3 1 548 63 63 SER H H 7.691 0.020 1 549 63 63 SER HA H 4.754 0.020 1 550 63 63 SER HB2 H 3.611 0.020 1 551 63 63 SER HB3 H 3.611 0.020 1 552 63 63 SER C C 184.665 0.3 1 553 63 63 SER CA C 59.488 0.3 1 554 63 63 SER CB C 63.484 0.3 1 555 63 63 SER N N 115.130 0.3 1 556 64 64 LEU H H 8.676 0.020 1 557 64 64 LEU HA H 4.149 0.020 1 558 64 64 LEU HB2 H 1.947 0.020 1 559 64 64 LEU HB3 H 1.947 0.020 1 560 64 64 LEU HG H 1.441 0.020 1 561 64 64 LEU HD1 H 0.794 0.020 1 562 64 64 LEU HD2 H 1.006 0.020 1 563 64 64 LEU CA C 53.611 0.3 1 564 64 64 LEU CB C 41.752 0.3 1 565 64 64 LEU CG C 25.611 0.3 1 566 64 64 LEU CD1 C 24.357 0.3 1 567 64 64 LEU CD2 C 23.806 0.3 1 568 64 64 LEU N N 123.759 0.3 1 569 65 65 PHE H H 8.960 0.020 1 570 65 65 PHE HA H 5.262 0.020 1 571 65 65 PHE HB2 H 2.801 0.020 2 572 65 65 PHE HB3 H 2.612 0.020 2 573 65 65 PHE C C 182.528 0.3 1 574 65 65 PHE CA C 54.231 0.3 1 575 65 65 PHE CB C 42.136 0.3 1 576 65 65 PHE N N 126.342 0.3 1 577 66 66 LEU H H 8.755 0.020 1 578 66 66 LEU HA H 4.437 0.020 1 579 66 66 LEU HB2 H 1.524 0.020 1 580 66 66 LEU HB3 H 1.524 0.020 1 581 66 66 LEU HG H 1.354 0.020 1 582 66 66 LEU HD1 H 1.021 0.020 1 583 66 66 LEU HD2 H 0.930 0.020 1 584 66 66 LEU CA C 52.175 0.3 1 585 66 66 LEU CB C 38.464 0.3 1 586 66 66 LEU CG C 26.001 0.3 1 587 66 66 LEU CD1 C 24.672 0.3 1 588 66 66 LEU CD2 C 23.964 0.3 1 589 66 66 LEU N N 130.155 0.3 1 590 67 67 PRO HA H 3.338 0.020 1 591 67 67 PRO HB2 H 1.932 0.020 2 592 67 67 PRO HB3 H 1.424 0.020 2 593 67 67 PRO C C 179.136 0.3 1 594 67 67 PRO CA C 63.830 0.3 1 595 67 67 PRO CB C 31.922 0.3 1 596 68 68 ALA H H 7.440 0.020 1 597 68 68 ALA HA H 3.517 0.020 1 598 68 68 ALA HB H 0.898 0.020 1 599 68 68 ALA C C 180.587 0.3 1 600 68 68 ALA CA C 51.855 0.3 1 601 68 68 ALA CB C 19.171 0.3 1 602 68 68 ALA N N 116.300 0.3 1 603 69 69 VAL H H 7.993 0.020 1 604 69 69 VAL HA H 3.593 0.020 1 605 69 69 VAL HB H 1.901 0.020 1 606 69 69 VAL HG1 H 1.166 0.020 1 607 69 69 VAL HG2 H 1.249 0.020 1 608 69 69 VAL C C 179.501 0.3 1 609 69 69 VAL CA C 64.178 0.3 1 610 69 69 VAL CB C 32.208 0.3 1 611 69 69 VAL CG1 C 21.431 0.3 1 612 69 69 VAL CG2 C 20.893 0.3 1 613 69 69 VAL N N 125.447 0.3 1 614 70 70 GLY H H 9.822 0.020 1 615 70 70 GLY HA2 H 3.997 0.020 1 616 70 70 GLY HA3 H 3.997 0.020 1 617 70 70 GLY C C 181.353 0.3 1 618 70 70 GLY CA C 43.282 0.3 1 619 70 70 GLY N N 116.929 0.3 1 620 71 71 ILE H H 8.566 0.020 1 621 71 71 ILE HA H 3.696 0.020 1 622 71 71 ILE HB H 1.681 0.020 1 623 71 71 ILE HG12 H 1.401 0.020 2 624 71 71 ILE HG13 H 0.333 0.020 2 625 71 71 ILE HD1 H 0.792 0.020 1 626 71 71 ILE C C 177.839 0.3 1 627 71 71 ILE CA C 64.256 0.3 1 628 71 71 ILE CB C 38.493 0.3 1 629 71 71 ILE CG1 C 27.507 0.3 1 630 71 71 ILE CG2 C 17.350 0.3 1 631 71 71 ILE CD1 C 14.128 0.3 1 632 71 71 ILE N N 118.740 0.3 1 633 72 72 GLN H H 8.640 0.020 1 634 72 72 GLN HA H 4.174 0.020 1 635 72 72 GLN HB2 H 2.188 0.020 1 636 72 72 GLN HB3 H 2.188 0.020 1 637 72 72 GLN HG2 H 2.327 0.020 1 638 72 72 GLN HG3 H 2.327 0.020 1 639 72 72 GLN HE21 H 7.466 0.020 1 640 72 72 GLN HE22 H 7.027 0.020 1 641 72 72 GLN C C 180.690 0.3 1 642 72 72 GLN CA C 57.604 0.3 1 643 72 72 GLN CB C 28.438 0.3 1 644 72 72 GLN CG C 34.279 0.3 1 645 72 72 GLN N N 116.978 0.3 1 646 73 73 ASP H H 7.746 0.020 1 647 73 73 ASP HA H 4.573 0.020 1 648 73 73 ASP HB2 H 2.728 0.020 2 649 73 73 ASP HB3 H 2.588 0.020 2 650 73 73 ASP C C 182.643 0.3 1 651 73 73 ASP CA C 55.949 0.3 1 652 73 73 ASP CB C 41.675 0.3 1 653 73 73 ASP N N 116.362 0.3 1 654 74 74 GLU H H 6.614 0.020 1 655 74 74 GLU HA H 3.975 0.020 1 656 74 74 GLU HB2 H 2.063 0.020 2 657 74 74 GLU HB3 H 1.872 0.020 2 658 74 74 GLU HG2 H 2.464 0.020 1 659 74 74 GLU HG3 H 2.464 0.020 1 660 74 74 GLU C C 178.212 0.3 1 661 74 74 GLU CA C 57.651 0.3 1 662 74 74 GLU CB C 30.734 0.3 1 663 74 74 GLU CG C 36.641 0.3 1 664 74 74 GLU N N 113.012 0.3 1 665 75 75 GLY H H 8.166 0.020 1 666 75 75 GLY HA2 H 4.524 0.020 2 667 75 75 GLY HA3 H 3.720 0.020 2 668 75 75 GLY C C 184.569 0.3 1 669 75 75 GLY CA C 45.160 0.3 1 670 75 75 GLY N N 110.613 0.3 1 671 76 76 ILE H H 7.829 0.020 1 672 76 76 ILE HA H 5.244 0.020 1 673 76 76 ILE HB H 1.553 0.020 1 674 76 76 ILE HG12 H 0.978 0.020 1 675 76 76 ILE HG13 H 0.978 0.020 1 676 76 76 ILE HG2 H 0.900 0.020 1 677 76 76 ILE HD1 H 0.739 0.020 1 678 76 76 ILE C C 181.513 0.3 1 679 76 76 ILE CA C 58.514 0.3 1 680 76 76 ILE CB C 40.511 0.3 1 681 76 76 ILE CG1 C 25.400 0.3 1 682 76 76 ILE CG2 C 19.318 0.3 1 683 76 76 ILE CD1 C 13.064 0.3 1 684 76 76 ILE N N 120.633 0.3 1 685 77 77 PHE H H 9.053 0.020 1 686 77 77 PHE HA H 4.802 0.020 1 687 77 77 PHE HB2 H 2.904 0.020 1 688 77 77 PHE HB3 H 2.904 0.020 1 689 77 77 PHE CA C 56.750 0.3 1 690 77 77 PHE CB C 43.304 0.3 1 691 77 77 PHE N N 124.180 0.3 1 692 78 78 ARG H H 9.882 0.020 1 693 78 78 ARG HA H 4.836 0.020 1 694 78 78 ARG HB2 H 1.768 0.020 1 695 78 78 ARG HB3 H 1.768 0.020 1 696 78 78 ARG HG2 H 1.355 0.020 1 697 78 78 ARG HG3 H 1.355 0.020 1 698 78 78 ARG HD2 H 2.965 0.020 1 699 78 78 ARG HD3 H 2.965 0.020 1 700 78 78 ARG CA C 55.838 0.3 1 701 78 78 ARG CB C 31.898 0.3 1 702 78 78 ARG CG C 28.767 0.3 1 703 78 78 ARG CD C 42.524 0.3 1 704 78 78 ARG N N 123.423 0.3 1 705 79 79 CYS H H 8.875 0.020 1 706 79 79 CYS HA H 4.877 0.020 1 707 79 79 CYS HB2 H 2.812 0.020 1 708 79 79 CYS HB3 H 2.812 0.020 1 709 79 79 CYS C C 179.287 0.3 1 710 79 79 CYS CA C 62.728 0.3 1 711 79 79 CYS CB C 42.731 0.3 1 712 79 79 CYS N N 120.601 0.3 1 713 80 80 GLN H H 8.665 0.020 1 714 80 80 GLN HA H 4.294 0.020 1 715 80 80 GLN HB2 H 1.899 0.020 1 716 80 80 GLN HB3 H 1.899 0.020 1 717 80 80 GLN CA C 55.548 0.3 1 718 80 80 GLN CB C 32.984 0.3 1 719 80 80 GLN N N 128.089 0.3 1 720 81 81 ALA H H 8.369 0.020 1 721 81 81 ALA HA H 4.934 0.020 1 722 81 81 ALA HB H 1.056 0.020 1 723 81 81 ALA C C 178.681 0.3 1 724 81 81 ALA CA C 51.875 0.3 1 725 81 81 ALA CB C 19.787 0.3 1 726 81 81 ALA N N 125.820 0.3 1 727 82 82 MET H H 8.043 0.020 1 728 82 82 MET HA H 4.786 0.020 1 729 82 82 MET HB2 H 1.798 0.020 1 730 82 82 MET HB3 H 1.798 0.020 1 731 82 82 MET HG2 H 2.957 0.020 1 732 82 82 MET HG3 H 2.957 0.020 1 733 82 82 MET C C 179.112 0.3 1 734 82 82 MET CA C 54.228 0.3 1 735 82 82 MET CB C 33.915 0.3 1 736 82 82 MET CG C 32.104 0.3 1 737 82 82 MET N N 119.807 0.3 1 738 83 83 ASN H H 8.399 0.020 1 739 83 83 ASN HA H 4.741 0.020 1 740 83 83 ASN HB2 H 2.858 0.020 1 741 83 83 ASN HB3 H 2.858 0.020 1 742 83 83 ASN HD21 H 6.951 0.020 1 743 83 83 ASN HD22 H 7.572 0.020 1 744 83 83 ASN C C 178.521 0.3 1 745 83 83 ASN CA C 51.530 0.3 1 746 83 83 ASN CB C 38.881 0.3 1 747 83 83 ASN N N 122.813 0.3 1 748 85 85 ASN H H 7.935 0.020 1 749 85 85 ASN HA H 4.652 0.020 1 750 85 85 ASN HB2 H 2.857 0.020 2 751 85 85 ASN HB3 H 2.607 0.020 2 752 85 85 ASN HD21 H 6.754 0.020 1 753 85 85 ASN HD22 H 7.360 0.020 1 754 85 85 ASN C C 180.376 0.3 1 755 85 85 ASN CA C 53.021 0.3 1 756 85 85 ASN CB C 38.881 0.3 1 757 85 85 ASN N N 115.594 0.3 1 758 86 86 GLY H H 7.950 0.020 1 759 86 86 GLY HA2 H 3.617 0.020 1 760 86 86 GLY HA3 H 3.617 0.020 1 761 86 86 GLY C C 182.286 0.3 1 762 86 86 GLY CA C 45.597 0.3 1 763 86 86 GLY N N 107.672 0.3 1 764 87 87 LYS H H 7.664 0.020 1 765 87 87 LYS HA H 4.294 0.020 1 766 87 87 LYS HB2 H 1.555 0.020 1 767 87 87 LYS HB3 H 1.555 0.020 1 768 87 87 LYS HG2 H 1.325 0.020 1 769 87 87 LYS HG3 H 1.325 0.020 1 770 87 87 LYS HD2 H 1.629 0.020 1 771 87 87 LYS HD3 H 1.629 0.020 1 772 87 87 LYS HE2 H 2.889 0.020 1 773 87 87 LYS HE3 H 2.889 0.020 1 774 87 87 LYS C C 179.536 0.3 1 775 87 87 LYS CA C 55.863 0.3 1 776 87 87 LYS CB C 33.527 0.3 1 777 87 87 LYS CG C 24.453 0.3 1 778 87 87 LYS CD C 30.070 0.3 1 779 87 87 LYS CE C 39.919 0.3 1 780 87 87 LYS N N 119.544 0.3 1 781 88 88 GLU H H 8.632 0.020 1 782 88 88 GLU HA H 4.672 0.020 1 783 88 88 GLU HB2 H 1.686 0.020 1 784 88 88 GLU HB3 H 1.686 0.020 1 785 88 88 GLU HG2 H 2.008 0.020 1 786 88 88 GLU HG3 H 2.008 0.020 1 787 88 88 GLU C C 179.305 0.3 1 788 88 88 GLU CA C 56.019 0.3 1 789 88 88 GLU CB C 31.898 0.3 1 790 88 88 GLU N N 125.549 0.3 1 791 89 89 THR H H 9.372 0.020 1 792 89 89 THR HA H 4.437 0.020 1 793 89 89 THR HB H 4.159 0.020 1 794 89 89 THR HG2 H 1.234 0.020 1 795 89 89 THR C C 179.661 0.3 1 796 89 89 THR CA C 61.169 0.3 1 797 89 89 THR CB C 69.228 0.3 1 798 89 89 THR N N 121.868 0.3 1 799 90 90 LYS H H 8.681 0.020 1 800 90 90 LYS HA H 4.754 0.020 1 801 90 90 LYS HB2 H 1.801 0.020 1 802 90 90 LYS HB3 H 1.801 0.020 1 803 90 90 LYS HG2 H 1.325 0.020 1 804 90 90 LYS HG3 H 1.325 0.020 1 805 90 90 LYS HD2 H 1.872 0.020 2 806 90 90 LYS HD3 H 1.598 0.020 2 807 90 90 LYS HE2 H 2.889 0.020 1 808 90 90 LYS HE3 H 2.889 0.020 1 809 90 90 LYS CA C 55.459 0.3 1 810 90 90 LYS CB C 32.625 0.3 1 811 90 90 LYS CG C 24.672 0.3 1 812 90 90 LYS CD C 28.531 0.3 1 813 90 90 LYS CE C 42.074 0.3 1 814 90 90 LYS N N 125.963 0.3 1 815 91 91 SER H H 8.518 0.020 1 816 91 91 SER HA H 4.655 0.020 1 817 91 91 SER HB2 H 3.753 0.020 1 818 91 91 SER HB3 H 3.753 0.020 1 819 91 91 SER C C 181.567 0.3 1 820 91 91 SER CA C 57.117 0.3 1 821 91 91 SER CB C 64.210 0.3 1 822 91 91 SER N N 120.382 0.3 1 823 92 92 ASN H H 8.579 0.020 1 824 92 92 ASN HA H 5.361 0.020 1 825 92 92 ASN HB2 H 2.489 0.020 1 826 92 92 ASN HB3 H 2.489 0.020 1 827 92 92 ASN HD21 H 6.936 0.020 1 828 92 92 ASN HD22 H 7.406 0.020 1 829 92 92 ASN C C 182.065 0.3 1 830 92 92 ASN CA C 53.180 0.3 1 831 92 92 ASN CB C 42.611 0.3 1 832 92 92 ASN N N 122.689 0.3 1 833 93 93 TYR H H 9.583 0.020 1 834 93 93 TYR HA H 5.410 0.020 1 835 93 93 TYR HB2 H 3.080 0.020 1 836 93 93 TYR HB3 H 3.080 0.020 1 837 93 93 TYR C C 181.157 0.3 1 838 93 93 TYR CA C 57.222 0.3 1 839 93 93 TYR N N 122.028 0.3 1 840 94 94 ARG H H 8.892 0.020 1 841 94 94 ARG HA H 5.098 0.020 1 842 94 94 ARG HB2 H 1.965 0.020 2 843 94 94 ARG HB3 H 1.522 0.020 2 844 94 94 ARG HG2 H 1.401 0.020 2 845 94 94 ARG HG3 H 1.710 0.020 2 846 94 94 ARG HD2 H 3.101 0.020 1 847 94 94 ARG HD3 H 3.101 0.020 1 848 94 94 ARG C C 180.712 0.3 1 849 94 94 ARG CA C 55.114 0.3 1 850 94 94 ARG CB C 31.354 0.3 1 851 94 94 ARG CG C 27.415 0.3 1 852 94 94 ARG CD C 43.338 0.3 1 853 94 94 ARG N N 124.484 0.3 1 854 95 95 VAL H H 9.226 0.020 1 855 95 95 VAL HA H 4.639 0.020 1 856 95 95 VAL HB H 2.112 0.020 1 857 95 95 VAL HG1 H 0.458 0.020 1 858 95 95 VAL HG2 H 0.458 0.020 1 859 95 95 VAL C C 179.910 0.3 1 860 95 95 VAL CA C 62.493 0.3 1 861 95 95 VAL CB C 33.993 0.3 1 862 95 95 VAL CG1 C 20.980 0.3 1 863 95 95 VAL N N 128.773 0.3 1 864 96 96 ARG H H 8.792 0.020 1 865 96 96 ARG HA H 4.655 0.020 1 866 96 96 ARG HB2 H 1.686 0.020 1 867 96 96 ARG HB3 H 1.686 0.020 1 868 96 96 ARG HG2 H 1.431 0.020 1 869 96 96 ARG HG3 H 1.431 0.020 1 870 96 96 ARG HD2 H 2.964 0.020 1 871 96 96 ARG HD3 H 2.964 0.020 1 872 96 96 ARG C C 181.086 0.3 1 873 96 96 ARG CA C 54.279 0.3 1 874 96 96 ARG CB C 32.906 0.3 1 875 96 96 ARG CG C 27.139 0.3 1 876 96 96 ARG CD C 42.117 0.3 1 877 96 96 ARG N N 128.436 0.3 1 878 97 97 VAL H H 9.372 0.020 1 879 97 97 VAL HA H 4.754 0.020 1 880 97 97 VAL HB H 1.784 0.020 1 881 97 97 VAL HG1 H 0.839 0.020 1 882 97 97 VAL HG2 H 1.143 0.020 1 883 97 97 VAL C C 179.629 0.3 1 884 97 97 VAL CA C 60.846 0.3 1 885 97 97 VAL CB C 32.972 0.3 1 886 97 97 VAL CG1 C 20.871 0.3 1 887 97 97 VAL CG2 C 20.302 0.3 1 888 97 97 VAL N N 122.021 0.3 1 889 98 98 TYR H H 8.515 0.020 1 890 98 98 TYR HA H 4.458 0.020 1 891 98 98 TYR HB2 H 3.572 0.020 1 892 98 98 TYR HB3 H 3.572 0.020 1 893 98 98 TYR C C 181.555 0.3 1 894 98 98 TYR CA C 57.342 0.3 1 895 98 98 TYR N N 120.266 0.3 1 896 99 99 GLN H H 8.522 0.020 1 897 99 99 GLN HA H 4.261 0.020 1 898 99 99 GLN HB2 H 2.063 0.020 2 899 99 99 GLN HB3 H 1.768 0.020 2 900 99 99 GLN HG2 H 2.312 0.020 1 901 99 99 GLN HG3 H 2.312 0.020 1 902 99 99 GLN HE21 H 7.315 0.020 1 903 99 99 GLN HE22 H 6.845 0.020 1 904 99 99 GLN C C 180.138 0.3 1 905 99 99 GLN CA C 55.758 0.3 1 906 99 99 GLN CB C 29.647 0.3 1 907 99 99 GLN N N 122.414 0.3 1 908 100 100 ILE H H 8.169 0.020 1 909 100 100 ILE HA H 4.270 0.020 1 910 100 100 ILE HB H 1.720 0.020 1 911 100 100 ILE HG12 H 1.386 0.020 2 912 100 100 ILE HG13 H 0.832 0.020 2 913 100 100 ILE HD1 H 0.801 0.020 1 914 100 100 ILE C C 181.174 0.3 1 915 100 100 ILE CA C 59.259 0.3 1 916 100 100 ILE CB C 38.416 0.3 1 917 100 100 ILE CG1 C 27.295 0.3 1 918 100 100 ILE CG2 C 17.534 0.3 1 919 100 100 ILE CD1 C 13.040 0.3 1 920 100 100 ILE N N 122.711 0.3 1 921 101 101 PRO HA H 4.240 0.020 1 922 101 101 PRO HB2 H 2.151 0.020 2 923 101 101 PRO HB3 H 1.798 0.020 2 924 101 101 PRO C C 178.339 0.3 1 925 101 101 PRO CA C 63.620 0.3 1 926 101 101 PRO CB C 32.282 0.3 1 927 102 102 GLY H H 8.370 0.020 1 928 102 102 GLY HA2 H 3.786 0.020 1 929 102 102 GLY HA3 H 3.786 0.020 1 930 102 102 GLY C C 182.083 0.3 1 931 102 102 GLY CA C 45.033 0.3 1 932 102 102 GLY N N 109.441 0.3 1 933 103 103 LYS H H 7.948 0.020 1 934 103 103 LYS HA H 4.468 0.020 1 935 103 103 LYS HB2 H 1.598 0.020 1 936 103 103 LYS HB3 H 1.598 0.020 1 937 103 103 LYS C C 180.854 0.3 1 938 103 103 LYS CA C 54.326 0.3 1 939 103 103 LYS CB C 32.984 0.3 1 940 103 103 LYS N N 122.292 0.3 1 941 104 104 PRO HA H 4.294 0.020 1 942 104 104 PRO HB2 H 2.129 0.020 2 943 104 104 PRO HB3 H 1.833 0.020 2 944 104 104 PRO C C 179.595 0.3 1 945 104 104 PRO CA C 63.629 0.3 1 946 104 104 PRO CB C 31.898 0.3 1 947 105 105 GLU H H 7.937 0.020 1 948 105 105 GLU HA H 3.967 0.020 1 949 105 105 GLU HB2 H 1.762 0.020 1 950 105 105 GLU HB3 H 1.762 0.020 1 951 105 105 GLU HG2 H 2.190 0.020 1 952 105 105 GLU HG3 H 2.190 0.020 1 953 105 105 GLU C C 174.460 0.3 1 954 105 105 GLU CA C 58.319 0.3 1 955 105 105 GLU CB C 31.459 0.3 1 956 105 105 GLU N N 126.247 0.3 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(CA)CO' '3D 1H-13C NOESY aromatic' 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 CEL-PEP _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 1 146 2 GLU H H 8.658 0.020 1 2 146 2 GLU HA H 4.124 0.020 1 3 146 2 GLU HB2 H 1.759 0.020 2 4 146 2 GLU HB3 H 1.695 0.020 2 5 146 2 GLU HG2 H 1.960 0.020 2 6 146 2 GLU HG3 H 2.025 0.020 2 7 147 3 PHE H H 8.243 0.020 1 8 147 3 PHE HA H 4.451 0.020 1 9 147 3 PHE HB2 H 2.968 0.020 2 10 147 3 PHE HB3 H 2.896 0.020 2 11 147 3 PHE HD1 H 7.201 0.020 3 12 147 3 PHE HD2 H 7.189 0.020 3 13 147 3 PHE HE1 H 7.117 0.020 3 14 147 3 PHE HE2 H 7.099 0.020 3 15 147 3 PHE HZ H 7.151 0.020 1 16 148 4 CEL H H 8.008 0.020 1 17 148 4 CEL HA H 4.114 0.020 1 18 148 4 CEL HB2 H 1.618 0.020 1 19 148 4 CEL HD2 H 1.531 0.020 1 20 148 4 CEL HD3 H 1.531 0.020 1 21 148 4 CEL HE1 H 3.977 0.020 1 22 148 4 CEL HE2 H 2.856 0.020 1 23 148 4 CEL HE3 H 2.856 0.020 1 24 148 4 CEL HG2 H 1.217 0.020 1 25 148 4 CEL HG3 H 1.217 0.020 1 26 148 4 CEL HZ11 H 1.732 0.020 1 27 148 4 CEL HZ12 H 1.732 0.020 1 28 148 4 CEL HZ13 H 1.732 0.020 1 29 149 5 ALA H H 8.204 0.020 1 30 149 5 ALA HA H 4.098 0.020 1 31 149 5 ALA HB H 1.237 0.020 1 32 150 6 ASP H H 8.256 0.020 1 33 150 6 ASP HA H 4.435 0.020 1 34 150 6 ASP HB2 H 2.619 0.020 2 35 150 6 ASP HB3 H 2.576 0.020 2 36 151 7 GLU H H 7.714 0.020 1 37 151 7 GLU HA H 4.039 0.020 1 38 151 7 GLU HB2 H 1.930 0.020 2 39 151 7 GLU HB3 H 1.758 0.020 2 40 151 7 GLU HG2 H 2.154 0.020 2 41 151 7 GLU HG3 H 2.185 0.020 2 stop_ save_