data_16496 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PLATELET INTEGRIN ALFAIIB-BETA3 TRANSMEMBRANE- CYTOPLASMIC HETEROCOMPLEX ; _BMRB_accession_number 16496 _BMRB_flat_file_name bmr16496.str _Entry_type original _Submission_date 2009-09-15 _Accession_date 2009-09-15 _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 Yang Jun . . 2 Ma Yan-Qing . . 3 Page Richard C. . 4 Misra Saurav . . 5 Plow Edward F. . 6 Qin Jun . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 684 "13C chemical shifts" 528 "15N chemical shifts" 140 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly name' 2009-12-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of an integrin alphaIIb beta3 transmembrane-cytoplasmic heterocomplex provides insight into integrin activation.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19805198 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang Jun . . 2 Ma Yan-Qing . . 3 Page Richard C. . 4 Misra Saurav . . 5 Plow Edward F. . 6 Qin Jun . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 106 _Journal_issue 42 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17729 _Page_last 17734 _Year 2009 _Details . loop_ _Keyword 'coiled coil' integrin NMR 'protein structure' 'transmembrane signaling' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'integrin alphaIIb beta3 transmembrane-cytoplasmic heterocomplex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $AIIbTMCD entity_2 $B3TMCD stop_ _System_molecular_weight 14000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'cell adhesion' stop_ _Database_query_date . _Details 'heterodimeric protein' save_ ######################## # Monomeric polymers # ######################## save_AIIbTMCD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AIIbTMCD _Molecular_mass 5653.673 _Mol_thiol_state 'not available' loop_ _Biological_function 'cell adhesion' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; GAMGSEERAIPIWWVLVGVL GGLLLLTILVLAMWKVGFFK RNRPPLEEDDEEGE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 SER 6 GLU 7 GLU 8 ARG 9 ALA 10 ILE 11 PRO 12 ILE 13 TRP 14 TRP 15 VAL 16 LEU 17 VAL 18 GLY 19 VAL 20 LEU 21 GLY 22 GLY 23 LEU 24 LEU 25 LEU 26 LEU 27 THR 28 ILE 29 LEU 30 VAL 31 LEU 32 ALA 33 MET 34 TRP 35 LYS 36 VAL 37 GLY 38 PHE 39 PHE 40 LYS 41 ARG 42 ASN 43 ARG 44 PRO 45 PRO 46 LEU 47 GLU 48 GLU 49 ASP 50 ASP 51 GLU 52 GLU 53 GLY 54 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16497 Integrin_aIIb_transmembrane_segment,_b3_complexed 72.22 42 100.00 100.00 1.27e-04 PDB 2K1A "Bicelle-Embedded Integrin Alpha(Iib) Transmembrane Segment" 72.22 42 100.00 100.00 1.27e-04 PDB 2K9J "Integrin Alphaiib-Beta3 Transmembrane Complex" 72.22 42 100.00 100.00 1.27e-04 PDB 2KNC "Platelet Integrin Alfaiib-Beta3 Transmembrane-Cytoplasmic Heterocomplex" 100.00 54 100.00 100.00 5.57e-28 DBJ BAG37735 "unnamed protein product [Homo sapiens]" 90.74 1039 100.00 100.00 4.10e-24 DBJ BAI46167 "integrin, alpha 2b [synthetic construct]" 90.74 1039 100.00 100.00 4.10e-24 EMBL CAA29987 "platelet glycoprotein IIb (648 AA) [Homo sapiens]" 90.74 648 100.00 100.00 7.72e-25 GB AAA52597 "glycoprotein IIb, partial [Homo sapiens]" 90.74 172 100.00 100.00 2.92e-24 GB AAA53150 "platelet Glycoprotein IIb (GPIIb), partial [Homo sapiens]" 90.74 1039 100.00 100.00 3.90e-24 GB AAA60114 "platelet membrane glycoprotein IIb [Homo sapiens]" 90.74 1039 100.00 100.00 4.10e-24 GB AAA65936 "glycoprotein IIb, partial [Papio cynocephalus]" 90.74 604 100.00 100.00 2.68e-25 GB AAI17444 "Integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) [Homo sapiens]" 90.74 1039 100.00 100.00 4.10e-24 PRF 1403305A "protein GPIIb" 92.59 649 98.00 98.00 3.52e-23 REF NP_000410 "integrin alpha-IIb preproprotein [Homo sapiens]" 90.74 1039 100.00 100.00 4.10e-24 REF XP_001114526 "PREDICTED: integrin alpha-IIb [Macaca mulatta]" 90.74 1039 100.00 100.00 1.51e-24 REF XP_001150497 "PREDICTED: integrin alpha-IIb isoform X2 [Pan troglodytes]" 90.74 1108 100.00 100.00 2.53e-24 REF XP_002827479 "PREDICTED: integrin alpha-IIb [Pongo abelii]" 90.74 1039 100.00 100.00 2.57e-24 REF XP_003282434 "PREDICTED: LOW QUALITY PROTEIN: integrin alpha-IIb [Nomascus leucogenys]" 90.74 1040 97.96 100.00 8.32e-24 SP P08514 "RecName: Full=Integrin alpha-IIb; AltName: Full=GPalpha IIb; Short=GPIIb; AltName: Full=Platelet membrane glycoprotein IIb; Alt" 90.74 1039 100.00 100.00 4.10e-24 SP P53711 "RecName: Full=Integrin alpha-IIb; AltName: Full=GPalpha IIb; Short=GPIIb; AltName: Full=Platelet membrane glycoprotein IIb; Alt" 90.74 604 100.00 100.00 2.68e-25 stop_ save_ save_B3TMCD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common B3TMCD _Molecular_mass 8371.900 _Mol_thiol_state 'not available' loop_ _Biological_function 'cell adhesion' stop_ _Details . _Residue_count 79 _Mol_residue_sequence ; GAMGSKGPDILVVLLSVMGA ILLIGLAALLIWKLLITIHD RKEFAKFEEERARAKWDTAN NPLYKEATSTFTNITYRGT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 SER 6 LYS 7 GLY 8 PRO 9 ASP 10 ILE 11 LEU 12 VAL 13 VAL 14 LEU 15 LEU 16 SER 17 VAL 18 MET 19 GLY 20 ALA 21 ILE 22 LEU 23 LEU 24 ILE 25 GLY 26 LEU 27 ALA 28 ALA 29 LEU 30 LEU 31 ILE 32 TRP 33 LYS 34 LEU 35 LEU 36 ILE 37 THR 38 ILE 39 HIS 40 ASP 41 ARG 42 LYS 43 GLU 44 PHE 45 ALA 46 LYS 47 PHE 48 GLU 49 GLU 50 GLU 51 ARG 52 ALA 53 ARG 54 ALA 55 LYS 56 TRP 57 ASP 58 THR 59 ALA 60 ASN 61 ASN 62 PRO 63 LEU 64 TYR 65 LYS 66 GLU 67 ALA 68 THR 69 SER 70 THR 71 PHE 72 THR 73 ASN 74 ILE 75 THR 76 TYR 77 ARG 78 GLY 79 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15552 beta3_integrin 59.49 49 100.00 100.00 5.52e-25 BMRB 16771 beta3 64.56 75 98.04 98.04 2.89e-28 BMRB 17930 entity 59.49 67 97.87 97.87 9.01e-24 BMRB 17932 monophosphorylated_(747pY)_beta3_integrin 59.49 67 97.87 97.87 9.01e-24 PDB 1M8O "Platelet Integrin Alfaiib-Beta3 Cytoplasmic Domain" 59.49 47 100.00 100.00 3.83e-25 PDB 1S4X "Nmr Structure Of The Integrin B3 Cytoplasmic Domain In Dpc Micelles" 59.49 67 100.00 100.00 5.32e-25 PDB 2KNC "Platelet Integrin Alfaiib-Beta3 Transmembrane-Cytoplasmic Heterocomplex" 100.00 79 100.00 100.00 8.68e-49 PDB 2KV9 "Integrin Beta3 Subunit In A Disulfide Linked Alphaiib-Beta3 Cytosolic Domain" 64.56 75 98.04 98.04 2.89e-28 PDB 2LJD "Monophosphorylated (747py) Beta3 Integrin Cytoplasmic Tail Under Membrane Mimetic Conditions" 59.49 67 97.87 97.87 9.01e-24 PDB 2LJF "Monophosphorylated (747py) Beta3 Integrin Cytoplasmic Tail Under Aqueous Conditions" 59.49 67 97.87 97.87 9.01e-24 DBJ BAE34283 "unnamed protein product [Mus musculus]" 93.67 787 98.65 98.65 1.43e-41 DBJ BAG62151 "unnamed protein product [Homo sapiens]" 67.09 751 100.00 100.00 2.98e-26 DBJ BAJ17755 "integrin, beta 3 [synthetic construct]" 93.67 788 100.00 100.00 3.53e-42 EMBL CAD29521 "integrin beta3 subunit [Rattus norvegicus]" 93.67 787 98.65 98.65 1.43e-41 GB AAA35927 "plate glycoprotein IIIa (GPIIIa) [Homo sapiens]" 93.67 788 100.00 100.00 3.53e-42 GB AAA52589 "glycoprotein IIIa precursor [Homo sapiens]" 93.67 788 100.00 100.00 3.53e-42 GB AAA52600 "platelet glycoprotein IIIa, partial [Homo sapiens]" 93.67 761 100.00 100.00 2.85e-42 GB AAA60122 "glycoprotein IIIa [Homo sapiens]" 93.67 788 100.00 100.00 3.53e-42 GB AAB27096 "beta 3 integrin, GPIIIA [rats, Peptide Partial, 723 aa]" 93.67 723 98.65 98.65 8.46e-42 REF NP_000203 "integrin beta-3 precursor [Homo sapiens]" 93.67 788 100.00 100.00 3.53e-42 REF NP_001003162 "integrin beta-3 precursor [Canis lupus familiaris]" 93.67 784 98.65 98.65 1.40e-41 REF NP_001075271 "integrin beta-3 precursor [Equus caballus]" 93.67 784 98.65 98.65 1.40e-41 REF NP_001075535 "integrin beta-3 precursor [Oryctolagus cuniculus]" 93.67 788 97.30 97.30 7.91e-41 REF NP_001193419 "integrin beta-3 precursor [Bos taurus]" 93.67 784 98.65 98.65 1.40e-41 SP O54890 "RecName: Full=Integrin beta-3; AltName: Full=Platelet membrane glycoprotein IIIa; Short=GPIIIa; AltName: CD_antigen=CD61; Flags" 93.67 787 98.65 98.65 1.43e-41 SP P05106 "RecName: Full=Integrin beta-3; AltName: Full=Platelet membrane glycoprotein IIIa; Short=GPIIIa; AltName: CD_antigen=CD61; Flags" 93.67 788 100.00 100.00 3.53e-42 TPG DAA18403 "TPA: integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) [Bos taurus]" 93.67 784 98.65 98.65 1.40e-41 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AIIbTMCD Human 9606 Eukaryota Metazoa Homo sapiens $B3TMCD 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 $AIIbTMCD 'recombinant technology' . Escherichia coli BL21-DE3 pMAL-C2 $B3TMCD 'recombinant technology' . Escherichia coli BL21-DE3 pMAL-C2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'also include 0.1%TFA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AIIbTMCD 0.2 mM '[U-100% 13C; U-100% 15N]' $B3TMCD 0.6 mM 'natural abundance' CD3CN 50 % 'natural abundance' H2O 50 % 'natural abundance' TFA 0.1 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'also include 0.1%TFA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AIIbTMCD 0.2 mM '[U-100% 13C; U-100% 15N]' $B3TMCD 0.6 mM 'natural abundance' CD3CN 50 % 'natural abundance' H2O 50 % 'natural abundance' TFA 0.1 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'also include 0.1%TFA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AIIbTMCD 0.4 mM '[U-100% 2H; U-100% 15N]' $B3TMCD 1.2 mM 'natural abundance' CD3CN 50 % 'natural abundance' H2O 50 % 'natural abundance' TFA 0.1 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'also include 0.1%TFA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AIIbTMCD 0.4 mM '[U-100% 2H; U-100% 15N]' $B3TMCD 1.2 mM 'natural abundance' CD3CN 50 % 'natural abundance' H2O 50 % 'natural abundance' TFA 0.1 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.15.0 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.4 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_PASA _Saveframe_category software _Name PASA _Version . loop_ _Vendor _Address _Electronic_address 'Xu, Wang, Yang, Vaynberg, Qin' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_13C-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-15N NOESY' _Sample_label $sample_1 save_ save_3D_13C-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH not determined' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH . . 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 water C 13 protons ppm . external indirect . . . 0.25144952 water H 1 protons ppm 4.23 internal direct . . . 1.0 water N 15 protons ppm . external indirect . . . 0.10132905 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D 13C-15N NOESY' 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 entity_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 3.733 0.030 1 2 1 1 GLY C C 177.451 0.500 1 3 1 1 GLY CA C 43.092 0.500 1 4 2 2 ALA H H 8.381 0.030 1 5 2 2 ALA HA H 4.273 0.030 1 6 2 2 ALA HB H 1.324 0.030 1 7 2 2 ALA C C 177.228 0.500 1 8 2 2 ALA CA C 52.054 0.500 1 9 2 2 ALA CB C 19.361 0.500 1 10 2 2 ALA N N 122.940 0.250 1 11 3 3 MET H H 8.156 0.030 1 12 3 3 MET HA H 4.370 0.030 1 13 3 3 MET HB2 H 2.030 0.030 1 14 3 3 MET HB3 H 1.936 0.030 1 15 3 3 MET HG2 H 2.548 0.030 1 16 3 3 MET HG3 H 2.475 0.030 1 17 3 3 MET C C 176.149 0.500 1 18 3 3 MET CA C 55.634 0.500 1 19 3 3 MET CB C 31.900 0.500 1 20 3 3 MET N N 118.080 0.250 1 21 4 4 GLY H H 8.065 0.030 1 22 4 4 GLY HA2 H 3.923 0.030 1 23 4 4 GLY HA3 H 3.865 0.030 1 24 4 4 GLY C C 173.947 0.500 1 25 4 4 GLY CA C 45.351 0.500 1 26 4 4 GLY N N 108.570 0.250 1 27 5 5 SER H H 7.913 0.030 1 28 5 5 SER HA H 4.311 0.030 1 29 5 5 SER HB2 H 3.830 0.030 1 30 5 5 SER HB3 H 3.760 0.030 1 31 5 5 SER C C 174.593 0.500 1 32 5 5 SER CA C 58.720 0.500 1 33 5 5 SER CB C 63.735 0.500 1 34 5 5 SER N N 114.520 0.250 1 35 6 6 GLU H H 8.081 0.030 1 36 6 6 GLU HA H 4.253 0.030 1 37 6 6 GLU HB2 H 2.065 0.030 1 38 6 6 GLU HB3 H 1.920 0.030 1 39 6 6 GLU HG2 H 2.380 0.030 1 40 6 6 GLU C C 175.594 0.500 1 41 6 6 GLU CA C 55.997 0.500 1 42 6 6 GLU CB C 28.395 0.500 1 43 6 6 GLU CG C 31.947 0.500 1 44 6 6 GLU N N 120.440 0.250 1 45 7 7 GLU H H 7.878 0.030 1 46 7 7 GLU HA H 4.179 0.030 1 47 7 7 GLU HB2 H 2.004 0.030 1 48 7 7 GLU HB3 H 1.900 0.030 1 49 7 7 GLU HG2 H 2.376 0.030 1 50 7 7 GLU C C 175.505 0.500 1 51 7 7 GLU CA C 56.201 0.500 1 52 7 7 GLU CB C 28.438 0.500 1 53 7 7 GLU CG C 31.483 0.500 1 54 7 7 GLU N N 118.820 0.250 1 55 8 8 ARG H H 7.760 0.030 1 56 8 8 ARG HA H 4.214 0.030 1 57 8 8 ARG HB2 H 1.773 0.030 1 58 8 8 ARG HB3 H 1.648 0.030 1 59 8 8 ARG HD2 H 3.097 0.030 1 60 8 8 ARG HE H 7.117 0.030 1 61 8 8 ARG HG2 H 1.540 0.030 1 62 8 8 ARG C C 174.939 0.500 1 63 8 8 ARG CA C 55.751 0.500 1 64 8 8 ARG CB C 30.692 0.500 1 65 8 8 ARG CD C 43.290 0.500 1 66 8 8 ARG CG C 27.000 0.500 1 67 8 8 ARG N N 119.110 0.250 1 68 8 8 ARG NE N 110.620 0.250 1 69 9 9 ALA H H 7.734 0.030 1 70 9 9 ALA HA H 4.255 0.030 1 71 9 9 ALA HB H 1.271 0.030 1 72 9 9 ALA C C 176.429 0.500 1 73 9 9 ALA CA C 51.387 0.500 1 74 9 9 ALA CB C 19.261 0.500 1 75 9 9 ALA N N 122.290 0.250 1 76 10 10 ILE H H 7.568 0.030 1 77 10 10 ILE HA H 4.250 0.030 1 78 10 10 ILE HB H 1.792 0.030 1 79 10 10 ILE HD1 H 0.785 0.030 1 80 10 10 ILE HG12 H 1.486 0.030 1 81 10 10 ILE HG13 H 1.069 0.030 1 82 10 10 ILE HG2 H 0.865 0.030 1 83 10 10 ILE C C 174.147 0.500 1 84 10 10 ILE CA C 59.300 0.500 1 85 10 10 ILE CB C 38.230 0.500 1 86 10 10 ILE CD1 C 12.600 0.500 1 87 10 10 ILE CG1 C 27.060 0.500 1 88 10 10 ILE CG2 C 17.200 0.500 1 89 10 10 ILE N N 118.620 0.250 1 90 11 11 PRO HA H 4.358 0.030 1 91 11 11 PRO HB2 H 2.134 0.030 1 92 11 11 PRO HB3 H 1.610 0.030 1 93 11 11 PRO HD2 H 3.685 0.030 1 94 11 11 PRO HD3 H 3.345 0.030 1 95 11 11 PRO HG2 H 1.820 0.030 1 96 11 11 PRO C C 177.406 0.500 1 97 11 11 PRO CA C 63.399 0.500 1 98 11 11 PRO CB C 31.425 0.500 1 99 11 11 PRO CD C 50.317 0.500 1 100 11 11 PRO CG C 27.480 0.500 1 101 12 12 ILE H H 7.801 0.030 1 102 12 12 ILE HA H 3.859 0.030 1 103 12 12 ILE HB H 1.824 0.030 1 104 12 12 ILE HD1 H 0.850 0.030 1 105 12 12 ILE HG12 H 1.460 0.030 1 106 12 12 ILE HG13 H 1.200 0.030 1 107 12 12 ILE HG2 H 0.810 0.030 1 108 12 12 ILE C C 176.401 0.500 1 109 12 12 ILE CA C 62.818 0.500 1 110 12 12 ILE CB C 37.880 0.500 1 111 12 12 ILE CD1 C 12.973 0.500 1 112 12 12 ILE CG1 C 28.280 0.500 1 113 12 12 ILE CG2 C 17.350 0.500 1 114 12 12 ILE N N 119.010 0.250 1 115 13 13 TRP H H 7.689 0.030 1 116 13 13 TRP HA H 4.250 0.030 1 117 13 13 TRP HB2 H 3.251 0.030 1 118 13 13 TRP HB3 H 3.140 0.030 1 119 13 13 TRP HD1 H 6.855 0.030 1 120 13 13 TRP HE1 H 9.770 0.030 1 121 13 13 TRP HE3 H 7.240 0.030 1 122 13 13 TRP HH2 H 7.030 0.030 1 123 13 13 TRP HZ2 H 7.320 0.030 1 124 13 13 TRP HZ3 H 6.730 0.030 1 125 13 13 TRP C C 176.673 0.500 1 126 13 13 TRP CA C 59.720 0.500 1 127 13 13 TRP CB C 28.553 0.500 1 128 13 13 TRP N N 119.920 0.250 1 129 13 13 TRP NE1 N 128.510 0.250 1 130 14 14 TRP H H 7.317 0.030 1 131 14 14 TRP HA H 4.146 0.030 1 132 14 14 TRP HB2 H 3.130 0.030 1 133 14 14 TRP HB3 H 3.010 0.030 1 134 14 14 TRP HD1 H 6.930 0.030 1 135 14 14 TRP HE1 H 9.835 0.030 1 136 14 14 TRP HE3 H 7.410 0.030 1 137 14 14 TRP HH2 H 7.150 0.030 1 138 14 14 TRP HZ2 H 7.410 0.030 1 139 14 14 TRP HZ3 H 7.050 0.030 1 140 14 14 TRP C C 177.988 0.500 1 141 14 14 TRP CA C 59.516 0.500 1 142 14 14 TRP CB C 29.018 0.500 1 143 14 14 TRP N N 117.720 0.250 1 144 14 14 TRP NE1 N 127.980 0.250 1 145 15 15 VAL H H 7.429 0.030 1 146 15 15 VAL HA H 3.593 0.030 1 147 15 15 VAL HB H 2.157 0.030 1 148 15 15 VAL HG1 H 0.930 0.030 1 149 15 15 VAL HG2 H 0.850 0.030 1 150 15 15 VAL C C 177.505 0.500 1 151 15 15 VAL CA C 65.596 0.500 1 152 15 15 VAL CB C 31.515 0.500 1 153 15 15 VAL CG1 C 21.980 0.500 1 154 15 15 VAL CG2 C 20.880 0.500 1 155 15 15 VAL N N 118.220 0.250 1 156 16 16 LEU H H 7.825 0.030 1 157 16 16 LEU HA H 3.948 0.030 1 158 16 16 LEU HB2 H 1.718 0.030 1 159 16 16 LEU HB3 H 1.474 0.030 1 160 16 16 LEU HD1 H 0.830 0.030 1 161 16 16 LEU HD2 H 0.785 0.030 1 162 16 16 LEU C C 178.224 0.500 1 163 16 16 LEU CA C 57.660 0.500 1 164 16 16 LEU CB C 41.439 0.500 1 165 16 16 LEU CD1 C 24.586 0.500 1 166 16 16 LEU CD2 C 22.840 0.500 1 167 16 16 LEU N N 118.670 0.250 1 168 17 17 VAL H H 7.915 0.030 1 169 17 17 VAL HA H 3.524 0.030 1 170 17 17 VAL HB H 1.912 0.030 1 171 17 17 VAL HG1 H 0.678 0.030 1 172 17 17 VAL HG2 H 0.770 0.030 1 173 17 17 VAL C C 177.798 0.500 1 174 17 17 VAL CA C 65.910 0.500 1 175 17 17 VAL CB C 31.340 0.500 1 176 17 17 VAL CG1 C 21.750 0.500 1 177 17 17 VAL CG2 C 21.052 0.500 1 178 17 17 VAL N N 116.810 0.250 1 179 18 18 GLY H H 7.730 0.030 1 180 18 18 GLY HA2 H 3.730 0.030 1 181 18 18 GLY C C 175.597 0.500 1 182 18 18 GLY CA C 46.750 0.500 1 183 18 18 GLY N N 107.150 0.250 1 184 19 19 VAL H H 8.074 0.030 1 185 19 19 VAL HA H 3.726 0.030 1 186 19 19 VAL HB H 2.129 0.030 1 187 19 19 VAL HG1 H 0.985 0.030 1 188 19 19 VAL HG2 H 0.870 0.030 1 189 19 19 VAL C C 177.535 0.500 1 190 19 19 VAL CA C 65.659 0.500 1 191 19 19 VAL CB C 31.295 0.500 1 192 19 19 VAL CG1 C 22.050 0.500 1 193 19 19 VAL CG2 C 20.840 0.500 1 194 19 19 VAL N N 121.120 0.250 1 195 20 20 LEU H H 8.220 0.030 1 196 20 20 LEU HA H 4.037 0.030 1 197 20 20 LEU HB2 H 1.765 0.030 1 198 20 20 LEU HB3 H 1.506 0.030 1 199 20 20 LEU HD1 H 0.850 0.030 1 200 20 20 LEU HD2 H 0.820 0.030 1 201 20 20 LEU C C 178.719 0.500 1 202 20 20 LEU CA C 57.403 0.500 1 203 20 20 LEU CB C 41.360 0.500 1 204 20 20 LEU CD1 C 24.360 0.500 1 205 20 20 LEU CD2 C 22.864 0.500 1 206 20 20 LEU N N 119.210 0.250 1 207 21 21 GLY H H 8.320 0.030 1 208 21 21 GLY HA2 H 3.830 0.030 1 209 21 21 GLY HA3 H 3.710 0.030 1 210 21 21 GLY C C 175.511 0.500 1 211 21 21 GLY CA C 46.994 0.500 1 212 21 21 GLY N N 105.880 0.250 1 213 22 22 GLY H H 8.078 0.030 1 214 22 22 GLY HA2 H 3.770 0.030 1 215 22 22 GLY C C 175.184 0.500 1 216 22 22 GLY CA C 46.803 0.500 1 217 22 22 GLY N N 108.530 0.250 1 218 23 23 LEU H H 8.080 0.030 1 219 23 23 LEU HA H 4.070 0.030 1 220 23 23 LEU HB2 H 1.810 0.030 1 221 23 23 LEU HB3 H 1.570 0.030 1 222 23 23 LEU HD1 H 0.850 0.030 1 223 23 23 LEU HD2 H 0.820 0.030 1 224 23 23 LEU C C 179.650 0.500 1 225 23 23 LEU CA C 57.543 0.500 1 226 23 23 LEU CB C 41.523 0.500 1 227 23 23 LEU CD1 C 24.520 0.500 1 228 23 23 LEU CD2 C 23.177 0.500 1 229 23 23 LEU N N 121.210 0.250 1 230 24 24 LEU H H 8.220 0.030 1 231 24 24 LEU HA H 4.040 0.030 1 232 24 24 LEU HB2 H 1.760 0.030 1 233 24 24 LEU HD1 H 0.870 0.030 1 234 24 24 LEU C C 178.095 0.500 1 235 24 24 LEU CA C 58.172 0.500 1 236 24 24 LEU CB C 41.154 0.500 1 237 24 24 LEU CD1 C 23.890 0.500 1 238 24 24 LEU N N 121.990 0.250 1 239 25 25 LEU H H 7.956 0.030 1 240 25 25 LEU HA H 3.970 0.030 1 241 25 25 LEU HB2 H 1.710 0.030 1 242 25 25 LEU HD1 H 0.869 0.030 1 243 25 25 LEU C C 178.339 0.500 1 244 25 25 LEU CA C 58.129 0.500 1 245 25 25 LEU CB C 41.238 0.500 1 246 25 25 LEU CD1 C 23.970 0.500 1 247 25 25 LEU N N 118.770 0.250 1 248 26 26 LEU H H 8.080 0.030 1 249 26 26 LEU HA H 3.980 0.030 1 250 26 26 LEU HB2 H 1.712 0.030 1 251 26 26 LEU HD1 H 0.865 0.030 1 252 26 26 LEU C C 177.848 0.500 1 253 26 26 LEU CA C 58.009 0.500 1 254 26 26 LEU CB C 41.714 0.500 1 255 26 26 LEU CD1 C 24.006 0.500 1 256 26 26 LEU N N 117.680 0.250 1 257 27 27 THR H H 7.953 0.030 1 258 27 27 THR HA H 3.693 0.030 1 259 27 27 THR HG2 H 1.125 0.030 1 260 27 27 THR C C 175.665 0.500 1 261 27 27 THR CA C 67.820 0.500 1 262 27 27 THR CB C 68.840 0.500 1 263 27 27 THR CG2 C 21.059 0.500 1 264 27 27 THR N N 114.560 0.250 1 265 28 28 ILE H H 7.993 0.030 1 266 28 28 ILE HA H 3.590 0.030 1 267 28 28 ILE HB H 2.010 0.030 1 268 28 28 ILE HD1 H 0.800 0.030 1 269 28 28 ILE HG12 H 1.135 0.030 1 270 28 28 ILE HG2 H 0.874 0.030 1 271 28 28 ILE C C 177.566 0.500 1 272 28 28 ILE CA C 65.229 0.500 1 273 28 28 ILE CB C 37.540 0.500 1 274 28 28 ILE CD1 C 13.000 0.500 1 275 28 28 ILE CG1 C 29.069 0.500 1 276 28 28 ILE CG2 C 16.960 0.500 1 277 28 28 ILE N N 120.560 0.250 1 278 29 29 LEU H H 8.067 0.030 1 279 29 29 LEU HA H 4.035 0.030 1 280 29 29 LEU HB2 H 1.807 0.030 1 281 29 29 LEU HB3 H 1.667 0.030 1 282 29 29 LEU HD1 H 0.820 0.030 1 283 29 29 LEU C C 178.627 0.500 1 284 29 29 LEU CA C 58.173 0.500 1 285 29 29 LEU CB C 41.512 0.500 1 286 29 29 LEU CD1 C 23.487 0.500 1 287 29 29 LEU N N 120.040 0.250 1 288 30 30 VAL H H 8.393 0.030 1 289 30 30 VAL HA H 3.610 0.030 1 290 30 30 VAL HB H 2.130 0.030 1 291 30 30 VAL HG1 H 1.030 0.030 1 292 30 30 VAL HG2 H 0.810 0.030 1 293 30 30 VAL C C 178.085 0.500 1 294 30 30 VAL CA C 66.858 0.500 1 295 30 30 VAL CB C 31.350 0.500 1 296 30 30 VAL CG1 C 22.860 0.500 1 297 30 30 VAL CG2 C 21.210 0.500 1 298 30 30 VAL N N 118.880 0.250 1 299 31 31 LEU H H 8.167 0.030 1 300 31 31 LEU HA H 4.110 0.030 1 301 31 31 LEU HB2 H 1.875 0.030 1 302 31 31 LEU HB3 H 1.550 0.030 1 303 31 31 LEU HD1 H 0.850 0.030 1 304 31 31 LEU HD2 H 0.830 0.030 1 305 31 31 LEU C C 179.044 0.500 1 306 31 31 LEU CA C 58.011 0.500 1 307 31 31 LEU CB C 41.346 0.500 1 308 31 31 LEU CD1 C 24.745 0.500 1 309 31 31 LEU CD2 C 23.053 0.500 1 310 31 31 LEU N N 119.410 0.250 1 311 32 32 ALA H H 8.346 0.030 1 312 32 32 ALA HA H 4.069 0.030 1 313 32 32 ALA HB H 1.489 0.030 1 314 32 32 ALA C C 179.633 0.500 1 315 32 32 ALA CA C 54.994 0.500 1 316 32 32 ALA CB C 17.940 0.500 1 317 32 32 ALA N N 121.140 0.250 1 318 33 33 MET H H 8.220 0.030 1 319 33 33 MET HA H 4.080 0.030 1 320 33 33 MET HB2 H 1.895 0.030 1 321 33 33 MET HB3 H 1.980 0.030 1 322 33 33 MET HE H 1.850 0.030 1 323 33 33 MET HG2 H 2.694 0.030 1 324 33 33 MET HG3 H 2.275 0.030 1 325 33 33 MET C C 178.540 0.500 1 326 33 33 MET CA C 58.212 0.500 1 327 33 33 MET CB C 32.400 0.500 1 328 33 33 MET CE C 16.800 0.500 1 329 33 33 MET CG C 32.500 0.500 1 330 33 33 MET N N 116.400 0.250 1 331 34 34 TRP H H 8.505 0.030 1 332 34 34 TRP HA H 4.390 0.030 1 333 34 34 TRP HB2 H 3.508 0.030 1 334 34 34 TRP HB3 H 3.364 0.030 1 335 34 34 TRP HD1 H 7.200 0.030 1 336 34 34 TRP HE1 H 9.784 0.030 1 337 34 34 TRP HE3 H 7.530 0.030 1 338 34 34 TRP HH2 H 7.010 0.030 1 339 34 34 TRP HZ2 H 7.300 0.030 1 340 34 34 TRP HZ3 H 6.930 0.030 1 341 34 34 TRP C C 178.284 0.500 1 342 34 34 TRP CA C 60.080 0.500 1 343 34 34 TRP CB C 28.747 0.500 1 344 34 34 TRP N N 120.880 0.250 1 345 34 34 TRP NE1 N 128.060 0.250 1 346 35 35 LYS H H 8.240 0.030 1 347 35 35 LYS HA H 3.840 0.030 1 348 35 35 LYS HB2 H 1.980 0.030 1 349 35 35 LYS HB3 H 1.910 0.030 1 350 35 35 LYS HD2 H 1.640 0.030 1 351 35 35 LYS HE2 H 2.880 0.030 1 352 35 35 LYS HG2 H 1.420 0.030 1 353 35 35 LYS HG3 H 1.640 0.030 1 354 35 35 LYS C C 177.817 0.500 1 355 35 35 LYS CA C 59.234 0.500 1 356 35 35 LYS CB C 32.400 0.500 1 357 35 35 LYS CD C 29.080 0.500 1 358 35 35 LYS CE C 41.832 0.500 1 359 35 35 LYS CG C 25.320 0.500 1 360 35 35 LYS N N 118.590 0.250 1 361 36 36 VAL H H 7.780 0.030 1 362 36 36 VAL HA H 3.973 0.030 1 363 36 36 VAL HB H 2.226 0.030 1 364 36 36 VAL HG1 H 1.030 0.030 1 365 36 36 VAL HG2 H 0.930 0.030 1 366 36 36 VAL C C 177.051 0.500 1 367 36 36 VAL CA C 63.842 0.500 1 368 36 36 VAL CB C 31.640 0.500 1 369 36 36 VAL CG1 C 21.200 0.500 1 370 36 36 VAL CG2 C 21.200 0.500 1 371 36 36 VAL N N 114.330 0.250 1 372 37 37 GLY H H 7.847 0.030 1 373 37 37 GLY HA2 H 3.828 0.030 1 374 37 37 GLY HA3 H 3.733 0.030 1 375 37 37 GLY C C 175.007 0.500 1 376 37 37 GLY CA C 46.500 0.500 1 377 37 37 GLY N N 107.000 0.250 1 378 38 38 PHE H H 7.932 0.030 1 379 38 38 PHE HA H 4.033 0.030 1 380 38 38 PHE HB2 H 2.646 0.030 1 381 38 38 PHE HD1 H 6.750 0.030 3 382 38 38 PHE HE1 H 7.080 0.030 3 383 38 38 PHE C C 176.128 0.500 1 384 38 38 PHE CA C 60.120 0.500 1 385 38 38 PHE CB C 39.260 0.500 1 386 38 38 PHE N N 119.650 0.250 1 387 39 39 PHE H H 7.814 0.030 1 388 39 39 PHE HA H 4.354 0.030 1 389 39 39 PHE HB2 H 3.194 0.030 1 390 39 39 PHE HB3 H 2.914 0.030 1 391 39 39 PHE HD1 H 7.260 0.030 3 392 39 39 PHE HE1 H 7.340 0.030 3 393 39 39 PHE C C 175.740 0.500 1 394 39 39 PHE CA C 58.724 0.500 1 395 39 39 PHE CB C 38.515 0.500 1 396 39 39 PHE N N 115.850 0.250 1 397 40 40 LYS H H 7.660 0.030 1 398 40 40 LYS HA H 4.110 0.030 1 399 40 40 LYS HB2 H 1.710 0.030 1 400 40 40 LYS HB3 H 1.770 0.030 1 401 40 40 LYS HD2 H 1.583 0.030 1 402 40 40 LYS HE2 H 2.868 0.030 1 403 40 40 LYS HG2 H 1.400 0.030 1 404 40 40 LYS HG3 H 1.320 0.030 1 405 40 40 LYS C C 176.285 0.500 1 406 40 40 LYS CA C 56.857 0.500 1 407 40 40 LYS CB C 32.467 0.500 1 408 40 40 LYS CD C 28.970 0.500 1 409 40 40 LYS CE C 41.856 0.500 1 410 40 40 LYS CG C 24.810 0.500 1 411 40 40 LYS N N 118.850 0.250 1 412 41 41 ARG H H 7.707 0.030 1 413 41 41 ARG HA H 4.183 0.030 1 414 41 41 ARG HB2 H 1.737 0.030 1 415 41 41 ARG HB3 H 1.635 0.030 1 416 41 41 ARG HD2 H 3.054 0.030 1 417 41 41 ARG HE H 7.090 0.030 1 418 41 41 ARG HG2 H 1.540 0.030 1 419 41 41 ARG C C 175.412 0.500 1 420 41 41 ARG CA C 56.109 0.500 1 421 41 41 ARG CB C 30.531 0.500 1 422 41 41 ARG CD C 43.150 0.500 1 423 41 41 ARG CG C 26.498 0.500 1 424 41 41 ARG N N 118.540 0.250 1 425 41 41 ARG NE N 110.620 0.250 1 426 42 42 ASN H H 7.850 0.030 1 427 42 42 ASN HA H 4.568 0.030 1 428 42 42 ASN HB2 H 2.601 0.030 1 429 42 42 ASN HB3 H 2.484 0.030 1 430 42 42 ASN HD21 H 7.120 0.030 1 431 42 42 ASN HD22 H 6.480 0.030 1 432 42 42 ASN C C 173.783 0.500 1 433 42 42 ASN CA C 53.056 0.500 1 434 42 42 ASN CB C 38.930 0.500 1 435 42 42 ASN N N 117.750 0.250 1 436 42 42 ASN ND2 N 111.450 0.250 1 437 43 43 ARG H H 7.712 0.030 1 438 43 43 ARG HA H 4.530 0.030 1 439 43 43 ARG HB2 H 1.722 0.030 1 440 43 43 ARG HB3 H 1.590 0.030 1 441 43 43 ARG HD2 H 3.510 0.030 1 442 43 43 ARG HG2 H 1.540 0.030 1 443 43 43 ARG C C 172.976 0.500 1 444 43 43 ARG CA C 53.480 0.500 1 445 43 43 ARG CB C 30.250 0.500 1 446 43 43 ARG CD C 50.230 0.500 1 447 43 43 ARG CG C 26.400 0.500 1 448 43 43 ARG N N 120.050 0.250 1 449 45 45 PRO HA H 4.314 0.030 1 450 45 45 PRO HB2 H 2.176 0.030 1 451 45 45 PRO HB3 H 1.869 0.030 1 452 45 45 PRO HD2 H 3.703 0.030 1 453 45 45 PRO HD3 H 3.584 0.030 1 454 45 45 PRO HG2 H 1.960 0.030 1 455 45 45 PRO C C 176.223 0.500 1 456 45 45 PRO CA C 63.065 0.500 1 457 45 45 PRO CB C 31.453 0.500 1 458 45 45 PRO CD C 50.140 0.500 1 459 45 45 PRO CG C 27.230 0.500 1 460 46 46 LEU H H 7.741 0.030 1 461 46 46 LEU HA H 4.215 0.030 1 462 46 46 LEU HB2 H 1.563 0.030 1 463 46 46 LEU HB3 H 1.514 0.030 1 464 46 46 LEU HD1 H 0.850 0.030 1 465 46 46 LEU HD2 H 0.830 0.030 1 466 46 46 LEU C C 176.672 0.500 1 467 46 46 LEU CA C 55.201 0.500 1 468 46 46 LEU CB C 42.146 0.500 1 469 46 46 LEU CD1 C 24.742 0.500 1 470 46 46 LEU CD2 C 23.289 0.500 1 471 46 46 LEU N N 119.050 0.250 1 472 47 47 GLU H H 7.823 0.030 1 473 47 47 GLU HA H 4.253 0.030 1 474 47 47 GLU HB2 H 2.040 0.030 1 475 47 47 GLU HB3 H 1.865 0.030 1 476 47 47 GLU HG2 H 2.350 0.030 1 477 47 47 GLU C C 175.476 0.500 1 478 47 47 GLU CA C 55.997 0.500 1 479 47 47 GLU CB C 28.470 0.500 1 480 47 47 GLU CG C 31.947 0.500 1 481 47 47 GLU N N 118.180 0.250 1 482 48 48 GLU H H 7.890 0.030 1 483 48 48 GLU HA H 4.224 0.030 1 484 48 48 GLU HB2 H 2.020 0.030 1 485 48 48 GLU HB3 H 1.890 0.030 1 486 48 48 GLU HG2 H 2.355 0.030 1 487 48 48 GLU C C 175.261 0.500 1 488 48 48 GLU CA C 55.925 0.500 1 489 48 48 GLU CB C 28.380 0.500 1 490 48 48 GLU CG C 31.836 0.500 1 491 48 48 GLU N N 118.880 0.250 1 492 49 49 ASP H H 8.025 0.030 1 493 49 49 ASP HA H 4.616 0.030 1 494 49 49 ASP HB2 H 2.862 0.030 1 495 49 49 ASP HB3 H 2.767 0.030 1 496 49 49 ASP C C 174.358 0.500 1 497 49 49 ASP CA C 52.896 0.500 1 498 49 49 ASP CB C 37.574 0.500 1 499 49 49 ASP N N 117.560 0.250 1 500 50 50 ASP H H 7.985 0.030 1 501 50 50 ASP HA H 4.636 0.030 1 502 50 50 ASP HB2 H 2.850 0.030 1 503 50 50 ASP HB3 H 2.800 0.030 1 504 50 50 ASP C C 174.673 0.500 1 505 50 50 ASP CA C 53.019 0.500 1 506 50 50 ASP CB C 37.595 0.500 1 507 50 50 ASP N N 117.830 0.250 1 508 51 51 GLU H H 7.883 0.030 1 509 51 51 GLU HA H 4.253 0.030 1 510 51 51 GLU HB2 H 2.070 0.030 1 511 51 51 GLU HB3 H 1.908 0.030 1 512 51 51 GLU HG2 H 2.384 0.030 1 513 51 51 GLU C C 175.478 0.500 1 514 51 51 GLU CA C 55.997 0.500 1 515 51 51 GLU CB C 28.195 0.500 1 516 51 51 GLU CG C 31.947 0.500 1 517 51 51 GLU N N 118.500 0.250 1 518 52 52 GLU H H 7.890 0.030 1 519 52 52 GLU HA H 4.239 0.030 1 520 52 52 GLU HB2 H 2.065 0.030 1 521 52 52 GLU HB3 H 1.921 0.030 1 522 52 52 GLU HG2 H 2.395 0.030 1 523 52 52 GLU C C 175.555 0.500 1 524 52 52 GLU CA C 55.980 0.500 1 525 52 52 GLU CB C 28.227 0.500 1 526 52 52 GLU CG C 31.889 0.500 1 527 52 52 GLU N N 118.830 0.250 1 528 53 53 GLY H H 7.970 0.030 1 529 53 53 GLY HA2 H 3.849 0.030 1 530 53 53 GLY C C 173.217 0.500 1 531 53 53 GLY CA C 44.961 0.500 1 532 53 53 GLY N N 107.800 0.250 1 533 54 54 GLU H H 7.757 0.030 1 534 54 54 GLU HA H 4.386 0.030 1 535 54 54 GLU HB2 H 2.118 0.030 1 536 54 54 GLU HB3 H 1.926 0.030 1 537 54 54 GLU HG2 H 2.350 0.030 1 538 54 54 GLU C C 176.759 0.500 1 539 54 54 GLU CA C 54.310 0.500 1 540 54 54 GLU CB C 28.520 0.500 1 541 54 54 GLU N N 117.850 0.250 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D 13C-15N NOESY' 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 entity_2 _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 3.729 0.030 1 2 1 1 GLY CA C 43.093 0.500 1 3 2 2 ALA H H 8.405 0.030 1 4 2 2 ALA HA H 4.268 0.030 1 5 2 2 ALA HB H 1.329 0.030 1 6 2 2 ALA C C 177.271 0.500 1 7 2 2 ALA CA C 52.137 0.500 1 8 2 2 ALA CB C 19.381 0.500 1 9 2 2 ALA N N 123.053 0.250 1 10 3 3 MET H H 8.187 0.030 1 11 3 3 MET HA H 4.367 0.030 1 12 3 3 MET HB2 H 2.040 0.030 1 13 3 3 MET HB3 H 1.947 0.030 1 14 3 3 MET HG2 H 2.547 0.030 1 15 3 3 MET HG3 H 2.500 0.030 1 16 3 3 MET C C 176.020 0.500 1 17 3 3 MET CA C 55.516 0.500 1 18 3 3 MET CB C 32.619 0.500 1 19 3 3 MET CG C 27.183 0.500 1 20 3 3 MET N N 117.882 0.250 1 21 4 4 GLY H H 8.060 0.030 1 22 4 4 GLY HA2 H 3.886 0.030 1 23 4 4 GLY C C 173.727 0.500 1 24 4 4 GLY CA C 45.160 0.500 1 25 4 4 GLY N N 108.464 0.250 1 26 5 5 SER H H 7.904 0.030 1 27 5 5 SER HA H 4.363 0.030 1 28 5 5 SER HB2 H 3.830 0.030 1 29 5 5 SER HB3 H 3.770 0.030 1 30 5 5 SER C C 174.048 0.500 1 31 5 5 SER CA C 58.310 0.500 1 32 5 5 SER CB C 63.909 0.500 1 33 5 5 SER N N 114.637 0.250 1 34 6 6 LYS H H 8.077 0.030 1 35 6 6 LYS HA H 4.347 0.030 1 36 6 6 LYS HB2 H 1.840 0.030 1 37 6 6 LYS HB3 H 1.682 0.030 1 38 6 6 LYS HD2 H 1.595 0.030 1 39 6 6 LYS HG2 H 1.410 0.030 1 40 6 6 LYS HG3 H 1.359 0.030 1 41 6 6 LYS C C 175.977 0.500 1 42 6 6 LYS CA C 55.915 0.500 1 43 6 6 LYS CB C 32.806 0.500 1 44 6 6 LYS CD C 28.210 0.500 1 45 6 6 LYS CE C 41.946 0.500 1 46 6 6 LYS CG C 24.020 0.500 1 47 6 6 LYS N N 121.364 0.250 1 48 7 7 GLY H H 7.911 0.030 1 49 7 7 GLY HA2 H 3.980 0.030 1 50 7 7 GLY C C 179.434 0.500 1 51 7 7 GLY CA C 44.920 0.500 1 52 7 7 GLY N N 107.699 0.250 1 53 8 8 PRO HA H 4.322 0.030 1 54 8 8 PRO HB2 H 2.173 0.030 1 55 8 8 PRO HD2 H 3.562 0.030 1 56 8 8 PRO HD3 H 3.515 0.030 1 57 8 8 PRO HG2 H 1.930 0.030 1 58 8 8 PRO HG3 H 1.830 0.030 1 59 8 8 PRO C C 176.268 0.500 1 60 8 8 PRO CA C 63.066 0.500 1 61 8 8 PRO CB C 31.880 0.500 1 62 8 8 PRO CD C 49.439 0.500 1 63 8 8 PRO CG C 27.603 0.500 1 64 9 9 ASP H H 8.013 0.030 1 65 9 9 ASP HA H 4.594 0.030 1 66 9 9 ASP HB2 H 2.882 0.030 1 67 9 9 ASP C C 175.726 0.500 1 68 9 9 ASP CA C 53.319 0.500 1 69 9 9 ASP CB C 37.456 0.500 1 70 9 9 ASP N N 117.428 0.250 1 71 10 10 ILE H H 7.949 0.030 1 72 10 10 ILE HA H 3.840 0.030 1 73 10 10 ILE HB H 1.875 0.030 1 74 10 10 ILE HG12 H 1.480 0.030 1 75 10 10 ILE HG13 H 1.231 0.030 1 76 10 10 ILE HG2 H 0.890 0.030 1 77 10 10 ILE C C 176.230 0.500 1 78 10 10 ILE CA C 62.964 0.500 1 79 10 10 ILE CB C 37.910 0.500 1 80 10 10 ILE CG1 C 28.270 0.500 1 81 10 10 ILE CG2 C 17.338 0.500 1 82 10 10 ILE N N 120.298 0.250 1 83 11 11 LEU H H 7.675 0.030 1 84 11 11 LEU HA H 4.021 0.030 1 85 11 11 LEU HB2 H 1.620 0.030 1 86 11 11 LEU HD1 H 0.910 0.030 1 87 11 11 LEU HD2 H 0.860 0.030 1 88 11 11 LEU C C 177.876 0.500 1 89 11 11 LEU CA C 57.868 0.500 1 90 11 11 LEU CB C 41.274 0.500 1 91 11 11 LEU CD1 C 23.843 0.500 1 92 11 11 LEU CD2 C 23.860 0.500 1 93 11 11 LEU N N 120.368 0.250 1 94 12 12 VAL H H 7.345 0.030 1 95 12 12 VAL HA H 3.600 0.030 1 96 12 12 VAL HB H 2.125 0.030 1 97 12 12 VAL HG1 H 0.997 0.030 1 98 12 12 VAL HG2 H 0.906 0.030 1 99 12 12 VAL C C 178.267 0.500 1 100 12 12 VAL CA C 66.016 0.500 1 101 12 12 VAL CB C 31.309 0.500 1 102 12 12 VAL CG1 C 22.215 0.500 1 103 12 12 VAL CG2 C 20.940 0.500 1 104 12 12 VAL N N 116.273 0.250 1 105 13 13 VAL H H 7.555 0.030 1 106 13 13 VAL HA H 3.590 0.030 1 107 13 13 VAL HB H 2.165 0.030 1 108 13 13 VAL HG1 H 0.980 0.030 1 109 13 13 VAL HG2 H 0.888 0.030 1 110 13 13 VAL C C 177.695 0.500 1 111 13 13 VAL CA C 66.305 0.500 1 112 13 13 VAL CB C 31.614 0.500 1 113 13 13 VAL CG1 C 22.200 0.500 1 114 13 13 VAL CG2 C 20.920 0.500 1 115 13 13 VAL N N 120.956 0.250 1 116 14 14 LEU H H 8.191 0.030 1 117 14 14 LEU HA H 3.987 0.030 1 118 14 14 LEU HB2 H 1.770 0.030 1 119 14 14 LEU HB3 H 1.590 0.030 1 120 14 14 LEU HD1 H 0.830 0.030 1 121 14 14 LEU C C 178.800 0.500 1 122 14 14 LEU CA C 58.170 0.500 1 123 14 14 LEU CB C 41.610 0.500 1 124 14 14 LEU CD1 C 23.148 0.500 1 125 14 14 LEU N N 119.261 0.250 1 126 15 15 LEU H H 8.340 0.030 1 127 15 15 LEU HA H 4.017 0.030 1 128 15 15 LEU HB2 H 1.830 0.030 1 129 15 15 LEU HB3 H 1.454 0.030 1 130 15 15 LEU HD1 H 0.840 0.030 1 131 15 15 LEU HD2 H 0.830 0.030 1 132 15 15 LEU C C 179.248 0.500 1 133 15 15 LEU CA C 57.822 0.500 1 134 15 15 LEU CB C 41.458 0.500 1 135 15 15 LEU CD1 C 24.800 0.500 1 136 15 15 LEU CD2 C 22.475 0.500 1 137 15 15 LEU N N 117.406 0.250 1 138 16 16 SER H H 7.934 0.030 1 139 16 16 SER HA H 4.210 0.030 1 140 16 16 SER HB2 H 3.860 0.030 1 141 16 16 SER C C 176.130 0.500 1 142 16 16 SER CA C 61.979 0.500 1 143 16 16 SER CB C 65.640 0.500 1 144 16 16 SER N N 115.668 0.250 1 145 17 17 VAL H H 8.130 0.030 1 146 17 17 VAL HA H 3.690 0.030 1 147 17 17 VAL HB H 2.170 0.030 1 148 17 17 VAL HG1 H 1.010 0.030 1 149 17 17 VAL HG2 H 0.905 0.030 1 150 17 17 VAL C C 177.303 0.500 1 151 17 17 VAL CA C 66.118 0.500 1 152 17 17 VAL CB C 31.613 0.500 1 153 17 17 VAL CG1 C 22.330 0.500 1 154 17 17 VAL CG2 C 20.980 0.500 1 155 17 17 VAL N N 122.300 0.250 1 156 18 18 MET H H 8.268 0.030 1 157 18 18 MET HA H 4.100 0.030 1 158 18 18 MET HB2 H 2.140 0.030 1 159 18 18 MET HB3 H 2.030 0.030 1 160 18 18 MET HE H 1.800 0.030 1 161 18 18 MET HG2 H 2.640 0.030 1 162 18 18 MET HG3 H 2.520 0.030 1 163 18 18 MET C C 178.275 0.500 1 164 18 18 MET CA C 58.381 0.500 1 165 18 18 MET CB C 32.320 0.500 1 166 18 18 MET CG C 32.160 0.500 1 167 18 18 MET N N 117.566 0.250 1 168 19 19 GLY H H 8.320 0.030 1 169 19 19 GLY HA2 H 3.820 0.030 1 170 19 19 GLY HA3 H 3.691 0.030 1 171 19 19 GLY C C 174.659 0.500 1 172 19 19 GLY CA C 47.158 0.500 1 173 19 19 GLY N N 105.309 0.250 1 174 20 20 ALA H H 7.848 0.030 1 175 20 20 ALA HA H 4.070 0.030 1 176 20 20 ALA HB H 1.494 0.030 1 177 20 20 ALA C C 179.070 0.500 1 178 20 20 ALA CA C 54.986 0.500 1 179 20 20 ALA CB C 17.787 0.500 1 180 20 20 ALA N N 123.139 0.250 1 181 21 21 ILE H H 8.015 0.030 1 182 21 21 ILE HA H 3.590 0.030 1 183 21 21 ILE HB H 1.950 0.030 1 184 21 21 ILE HD1 H 0.795 0.030 1 185 21 21 ILE HG12 H 1.780 0.030 1 186 21 21 ILE HG13 H 1.100 0.030 1 187 21 21 ILE HG2 H 0.870 0.030 1 188 21 21 ILE C C 178.201 0.500 1 189 21 21 ILE CA C 64.795 0.500 1 190 21 21 ILE CB C 37.540 0.500 1 191 21 21 ILE CD1 C 12.990 0.500 1 192 21 21 ILE CG1 C 29.040 0.500 1 193 21 21 ILE CG2 C 17.150 0.500 1 194 21 21 ILE N N 117.069 0.250 1 195 22 22 LEU H H 8.041 0.030 1 196 22 22 LEU HA H 4.050 0.030 1 197 22 22 LEU HB2 H 1.810 0.030 1 198 22 22 LEU HB3 H 1.630 0.030 1 199 22 22 LEU HD1 H 0.880 0.030 1 200 22 22 LEU HD2 H 0.860 0.030 1 201 22 22 LEU C C 178.590 0.500 1 202 22 22 LEU CA C 58.199 0.500 1 203 22 22 LEU CB C 41.496 0.500 1 204 22 22 LEU CD1 C 24.447 0.500 1 205 22 22 LEU CD2 C 23.148 0.500 1 206 22 22 LEU N N 119.852 0.250 1 207 23 23 LEU H H 7.974 0.030 1 208 23 23 LEU HA H 4.020 0.030 1 209 23 23 LEU HB2 H 1.870 0.030 1 210 23 23 LEU HB3 H 1.593 0.030 1 211 23 23 LEU HD1 H 0.870 0.030 1 212 23 23 LEU HD2 H 0.870 0.030 1 213 23 23 LEU C C 178.805 0.500 1 214 23 23 LEU CA C 58.110 0.500 1 215 23 23 LEU CB C 41.590 0.500 1 216 23 23 LEU CD1 C 24.490 0.500 1 217 23 23 LEU CD2 C 23.050 0.500 1 218 23 23 LEU N N 118.466 0.250 1 219 24 24 ILE H H 8.166 0.030 1 220 24 24 ILE HA H 3.660 0.030 1 221 24 24 ILE HB H 1.940 0.030 1 222 24 24 ILE HD1 H 0.795 0.030 1 223 24 24 ILE HG12 H 1.780 0.030 1 224 24 24 ILE HG13 H 1.090 0.030 1 225 24 24 ILE HG2 H 0.870 0.030 1 226 24 24 ILE C C 177.996 0.500 1 227 24 24 ILE CA C 64.726 0.500 1 228 24 24 ILE CB C 37.470 0.500 1 229 24 24 ILE CD1 C 13.000 0.500 1 230 24 24 ILE CG1 C 29.090 0.500 1 231 24 24 ILE CG2 C 17.000 0.500 1 232 24 24 ILE N N 119.222 0.250 1 233 25 25 GLY H H 8.270 0.030 1 234 25 25 GLY HA2 H 3.750 0.030 1 235 25 25 GLY C C 175.508 0.500 1 236 25 25 GLY CA C 47.137 0.500 1 237 25 25 GLY N N 107.257 0.250 1 238 26 26 LEU H H 8.357 0.030 1 239 26 26 LEU HA H 4.085 0.030 1 240 26 26 LEU HB2 H 1.790 0.030 1 241 26 26 LEU HB3 H 1.640 0.030 1 242 26 26 LEU HD1 H 0.886 0.030 1 243 26 26 LEU C C 178.448 0.500 1 244 26 26 LEU CA C 57.804 0.500 1 245 26 26 LEU CB C 41.589 0.500 1 246 26 26 LEU CD1 C 23.974 0.500 1 247 26 26 LEU N N 121.443 0.250 1 248 27 27 ALA H H 8.200 0.030 1 249 27 27 ALA HA H 3.989 0.030 1 250 27 27 ALA HB H 1.464 0.030 1 251 27 27 ALA C C 179.025 0.500 1 252 27 27 ALA CA C 55.082 0.500 1 253 27 27 ALA CB C 17.900 0.500 1 254 27 27 ALA N N 120.901 0.250 1 255 28 28 ALA H H 8.267 0.030 1 256 28 28 ALA HA H 3.960 0.030 1 257 28 28 ALA HB H 1.455 0.030 1 258 28 28 ALA C C 179.297 0.500 1 259 28 28 ALA CA C 54.932 0.500 1 260 28 28 ALA CB C 17.476 0.500 1 261 28 28 ALA N N 118.822 0.250 1 262 29 29 LEU H H 7.940 0.030 1 263 29 29 LEU HA H 4.000 0.030 1 264 29 29 LEU HB2 H 1.800 0.030 1 265 29 29 LEU HB3 H 1.630 0.030 1 266 29 29 LEU HD1 H 0.874 0.030 1 267 29 29 LEU C C 178.581 0.500 1 268 29 29 LEU CA C 57.958 0.500 1 269 29 29 LEU CB C 41.464 0.500 1 270 29 29 LEU CD1 C 23.761 0.500 1 271 29 29 LEU N N 118.007 0.250 1 272 30 30 LEU H H 7.974 0.030 1 273 30 30 LEU HA H 4.000 0.030 1 274 30 30 LEU HB2 H 1.880 0.030 1 275 30 30 LEU HB3 H 1.620 0.030 1 276 30 30 LEU HD1 H 0.880 0.030 1 277 30 30 LEU C C 179.143 0.500 1 278 30 30 LEU CA C 58.197 0.500 1 279 30 30 LEU CB C 41.326 0.500 1 280 30 30 LEU CD1 C 24.592 0.500 1 281 30 30 LEU CD2 C 23.146 0.500 1 282 30 30 LEU N N 118.466 0.250 1 283 31 31 ILE H H 8.250 0.030 1 284 31 31 ILE HA H 3.665 0.030 1 285 31 31 ILE HB H 1.990 0.030 1 286 31 31 ILE HD1 H 0.796 0.030 1 287 31 31 ILE HG12 H 1.760 0.030 1 288 31 31 ILE HG13 H 1.150 0.030 1 289 31 31 ILE HG2 H 0.867 0.030 1 290 31 31 ILE C C 177.362 0.500 1 291 31 31 ILE CA C 64.638 0.500 1 292 31 31 ILE CB C 37.400 0.500 1 293 31 31 ILE CD1 C 12.950 0.500 1 294 31 31 ILE CG1 C 29.019 0.500 1 295 31 31 ILE CG2 C 17.110 0.500 1 296 31 31 ILE N N 119.428 0.250 1 297 32 32 TRP H H 8.430 0.030 1 298 32 32 TRP HA H 4.260 0.030 1 299 32 32 TRP HB2 H 3.463 0.030 1 300 32 32 TRP HB3 H 3.333 0.030 1 301 32 32 TRP HD1 H 7.090 0.030 1 302 32 32 TRP HE1 H 9.770 0.030 1 303 32 32 TRP HE3 H 7.520 0.030 1 304 32 32 TRP HH2 H 7.070 0.030 1 305 32 32 TRP HZ2 H 7.340 0.030 1 306 32 32 TRP HZ3 H 6.960 0.030 1 307 32 32 TRP C C 177.519 0.500 1 308 32 32 TRP CA C 61.182 0.500 1 309 32 32 TRP CB C 28.811 0.500 1 310 32 32 TRP N N 120.888 0.250 1 311 32 32 TRP NE1 N 127.733 0.250 1 312 33 33 LYS H H 8.420 0.030 1 313 33 33 LYS HA H 3.760 0.030 1 314 33 33 LYS HB2 H 1.970 0.030 1 315 33 33 LYS HB3 H 1.920 0.030 1 316 33 33 LYS HE2 H 2.865 0.030 1 317 33 33 LYS HG2 H 1.640 0.030 1 318 33 33 LYS HG3 H 1.390 0.030 1 319 33 33 LYS C C 179.581 0.500 1 320 33 33 LYS CA C 59.788 0.500 1 321 33 33 LYS CB C 32.089 0.500 1 322 33 33 LYS CE C 41.891 0.500 1 323 33 33 LYS CG C 25.480 0.500 1 324 33 33 LYS N N 116.744 0.250 1 325 34 34 LEU H H 8.260 0.030 1 326 34 34 LEU HA H 4.039 0.030 1 327 34 34 LEU HB2 H 1.880 0.030 1 328 34 34 LEU HB3 H 1.774 0.030 1 329 34 34 LEU HD1 H 0.880 0.030 1 330 34 34 LEU C C 178.190 0.500 1 331 34 34 LEU CA C 58.317 0.500 1 332 34 34 LEU CB C 41.426 0.500 1 333 34 34 LEU CD1 C 24.300 0.500 1 334 34 34 LEU N N 122.494 0.250 1 335 35 35 LEU H H 8.510 0.030 1 336 35 35 LEU HA H 3.904 0.030 1 337 35 35 LEU HB2 H 1.891 0.030 1 338 35 35 LEU HB3 H 1.308 0.030 1 339 35 35 LEU HD1 H 0.750 0.030 1 340 35 35 LEU HD2 H 0.770 0.030 1 341 35 35 LEU C C 179.900 0.500 1 342 35 35 LEU CA C 58.283 0.500 1 343 35 35 LEU CB C 41.300 0.500 1 344 35 35 LEU CD1 C 24.962 0.500 1 345 35 35 LEU CD2 C 22.316 0.500 1 346 35 35 LEU N N 119.180 0.250 1 347 36 36 ILE H H 8.338 0.030 1 348 36 36 ILE HA H 3.609 0.030 1 349 36 36 ILE HB H 1.686 0.030 1 350 36 36 ILE HD1 H 0.475 0.030 1 351 36 36 ILE HG12 H 1.260 0.030 1 352 36 36 ILE HG13 H 0.880 0.030 1 353 36 36 ILE HG2 H 0.726 0.030 1 354 36 36 ILE C C 177.705 0.500 1 355 36 36 ILE CA C 64.220 0.500 1 356 36 36 ILE CB C 37.378 0.500 1 357 36 36 ILE CD1 C 12.070 0.500 1 358 36 36 ILE CG1 C 27.833 0.500 1 359 36 36 ILE CG2 C 17.320 0.500 1 360 36 36 ILE N N 119.804 0.250 1 361 37 37 THR H H 7.951 0.030 1 362 37 37 THR HA H 3.800 0.030 1 363 37 37 THR HB H 4.396 0.030 1 364 37 37 THR HG2 H 1.160 0.030 1 365 37 37 THR C C 176.381 0.500 1 366 37 37 THR CA C 67.563 0.500 1 367 37 37 THR CB C 68.971 0.500 1 368 37 37 THR CG2 C 21.156 0.500 1 369 37 37 THR N N 117.859 0.250 1 370 38 38 ILE H H 8.394 0.030 1 371 38 38 ILE HA H 3.595 0.030 1 372 38 38 ILE HB H 1.860 0.030 1 373 38 38 ILE HD1 H 0.806 0.030 1 374 38 38 ILE HG12 H 1.780 0.030 1 375 38 38 ILE HG13 H 1.080 0.030 1 376 38 38 ILE HG2 H 0.870 0.030 1 377 38 38 ILE C C 177.695 0.500 1 378 38 38 ILE CA C 65.510 0.500 1 379 38 38 ILE CB C 37.900 0.500 1 380 38 38 ILE CD1 C 13.060 0.500 1 381 38 38 ILE CG1 C 28.936 0.500 1 382 38 38 ILE CG2 C 17.160 0.500 1 383 38 38 ILE N N 121.613 0.250 1 384 39 39 HIS H H 8.279 0.030 1 385 39 39 HIS HA H 4.149 0.030 1 386 39 39 HIS HB2 H 3.355 0.030 1 387 39 39 HIS HB3 H 3.254 0.030 1 388 39 39 HIS HD2 H 7.290 0.030 1 389 39 39 HIS HE1 H 8.530 0.030 1 390 39 39 HIS C C 176.557 0.500 1 391 39 39 HIS CA C 59.415 0.500 1 392 39 39 HIS CB C 27.966 0.500 1 393 39 39 HIS N N 118.276 0.250 1 394 40 40 ASP H H 8.810 0.030 1 395 40 40 ASP HA H 4.267 0.030 1 396 40 40 ASP HB2 H 3.095 0.030 1 397 40 40 ASP HB3 H 2.760 0.030 1 398 40 40 ASP C C 176.977 0.500 1 399 40 40 ASP CA C 55.728 0.500 1 400 40 40 ASP CB C 36.860 0.500 1 401 40 40 ASP N N 118.536 0.250 1 402 41 41 ARG H H 8.295 0.030 1 403 41 41 ARG HA H 4.050 0.030 1 404 41 41 ARG HB2 H 1.906 0.030 1 405 41 41 ARG HD2 H 3.074 0.030 1 406 41 41 ARG HE H 7.145 0.030 1 407 41 41 ARG HG2 H 1.835 0.030 1 408 41 41 ARG HG3 H 1.645 0.030 1 409 41 41 ARG C C 178.784 0.500 1 410 41 41 ARG CA C 59.424 0.500 1 411 41 41 ARG CB C 29.638 0.500 1 412 41 41 ARG CD C 43.450 0.500 1 413 41 41 ARG CG C 27.300 0.500 1 414 41 41 ARG N N 120.423 0.250 1 415 41 41 ARG NE N 110.256 0.250 1 416 42 42 LYS H H 8.145 0.030 1 417 42 42 LYS HA H 3.977 0.030 1 418 42 42 LYS HB2 H 1.870 0.030 1 419 42 42 LYS HB3 H 1.760 0.030 1 420 42 42 LYS HD2 H 1.590 0.030 1 421 42 42 LYS HE2 H 2.835 0.030 1 422 42 42 LYS HG2 H 1.580 0.030 1 423 42 42 LYS HG3 H 1.325 0.030 1 424 42 42 LYS C C 178.937 0.500 1 425 42 42 LYS CA C 59.500 0.500 1 426 42 42 LYS CB C 32.000 0.500 1 427 42 42 LYS CD C 29.000 0.500 1 428 42 42 LYS CE C 41.830 0.500 1 429 42 42 LYS CG C 25.400 0.500 1 430 42 42 LYS N N 119.446 0.250 1 431 43 43 GLU H H 8.020 0.030 1 432 43 43 GLU HA H 3.960 0.030 1 433 43 43 GLU HB2 H 1.980 0.030 1 434 43 43 GLU HG2 H 2.230 0.030 1 435 43 43 GLU HG3 H 2.190 0.030 1 436 43 43 GLU C C 177.836 0.500 1 437 43 43 GLU CA C 58.375 0.500 1 438 43 43 GLU CB C 27.600 0.500 1 439 43 43 GLU CG C 32.010 0.500 1 440 43 43 GLU N N 118.408 0.250 1 441 44 44 PHE H H 8.284 0.030 1 442 44 44 PHE HA H 4.310 0.030 1 443 44 44 PHE HB2 H 3.170 0.030 1 444 44 44 PHE HD1 H 7.220 0.030 3 445 44 44 PHE C C 177.124 0.500 1 446 44 44 PHE CA C 60.927 0.500 1 447 44 44 PHE CB C 38.800 0.500 1 448 44 44 PHE N N 119.881 0.250 1 449 45 45 ALA H H 8.110 0.030 1 450 45 45 ALA HA H 4.025 0.030 1 451 45 45 ALA HB H 1.474 0.030 1 452 45 45 ALA C C 179.504 0.500 1 453 45 45 ALA CA C 54.843 0.500 1 454 45 45 ALA CB C 17.920 0.500 1 455 45 45 ALA N N 120.913 0.250 1 456 46 46 LYS H H 7.777 0.030 1 457 46 46 LYS HA H 3.920 0.030 1 458 46 46 LYS HB2 H 1.820 0.030 1 459 46 46 LYS HD2 H 1.580 0.030 1 460 46 46 LYS HE2 H 2.841 0.030 1 461 46 46 LYS HG2 H 1.430 0.030 1 462 46 46 LYS HG3 H 1.280 0.030 1 463 46 46 LYS C C 178.212 0.500 1 464 46 46 LYS CA C 59.155 0.500 1 465 46 46 LYS CB C 31.692 0.500 1 466 46 46 LYS CD C 29.100 0.500 1 467 46 46 LYS CE C 41.769 0.500 1 468 46 46 LYS CG C 24.530 0.500 1 469 46 46 LYS N N 117.980 0.250 1 470 47 47 PHE H H 8.042 0.030 1 471 47 47 PHE HA H 4.201 0.030 1 472 47 47 PHE HB2 H 3.170 0.030 1 473 47 47 PHE HB3 H 3.113 0.030 1 474 47 47 PHE HD1 H 7.113 0.030 3 475 47 47 PHE HE1 H 7.243 0.030 3 476 47 47 PHE C C 177.523 0.500 1 477 47 47 PHE CA C 60.547 0.500 1 478 47 47 PHE CB C 38.600 0.500 1 479 47 47 PHE N N 119.658 0.250 1 480 48 48 GLU H H 8.336 0.030 1 481 48 48 GLU HA H 3.765 0.030 1 482 48 48 GLU HB2 H 1.950 0.030 1 483 48 48 GLU HG2 H 2.230 0.030 1 484 48 48 GLU HG3 H 2.150 0.030 1 485 48 48 GLU C C 178.628 0.500 1 486 48 48 GLU CA C 58.435 0.500 1 487 48 48 GLU CB C 27.760 0.500 1 488 48 48 GLU CG C 32.590 0.500 1 489 48 48 GLU N N 117.838 0.250 1 490 49 49 GLU H H 8.130 0.030 1 491 49 49 GLU HA H 3.958 0.030 1 492 49 49 GLU HB2 H 2.150 0.030 1 493 49 49 GLU HB3 H 2.070 0.030 1 494 49 49 GLU HG2 H 2.550 0.030 1 495 49 49 GLU HG3 H 2.410 0.030 1 496 49 49 GLU C C 178.062 0.500 1 497 49 49 GLU CA C 58.544 0.500 1 498 49 49 GLU CB C 27.580 0.500 1 499 49 49 GLU CG C 32.790 0.500 1 500 49 49 GLU N N 119.175 0.250 1 501 50 50 GLU H H 8.065 0.030 1 502 50 50 GLU HA H 3.940 0.030 1 503 50 50 GLU HB2 H 1.980 0.030 1 504 50 50 GLU HB3 H 2.120 0.030 1 505 50 50 GLU HG2 H 2.570 0.030 1 506 50 50 GLU HG3 H 2.410 0.030 1 507 50 50 GLU C C 178.324 0.500 1 508 50 50 GLU CA C 58.448 0.500 1 509 50 50 GLU CB C 27.600 0.500 1 510 50 50 GLU CG C 32.900 0.500 1 511 50 50 GLU N N 118.550 0.250 1 512 51 51 ARG H H 7.936 0.030 1 513 51 51 ARG HA H 3.854 0.030 1 514 51 51 ARG HB2 H 1.670 0.030 1 515 51 51 ARG HB3 H 1.570 0.030 1 516 51 51 ARG HD2 H 2.910 0.030 1 517 51 51 ARG HD3 H 2.890 0.030 1 518 51 51 ARG HE H 7.030 0.030 1 519 51 51 ARG HG2 H 1.425 0.030 1 520 51 51 ARG HG3 H 1.350 0.030 1 521 51 51 ARG C C 177.760 0.500 1 522 51 51 ARG CA C 58.370 0.500 1 523 51 51 ARG CB C 29.429 0.500 1 524 51 51 ARG CD C 43.020 0.500 1 525 51 51 ARG CG C 26.800 0.500 1 526 51 51 ARG N N 119.127 0.250 1 527 51 51 ARG NE N 110.297 0.250 1 528 52 52 ALA H H 7.850 0.030 1 529 52 52 ALA HA H 4.023 0.030 1 530 52 52 ALA HB H 1.388 0.030 1 531 52 52 ALA C C 179.039 0.500 1 532 52 52 ALA CA C 54.123 0.500 1 533 52 52 ALA CB C 17.810 0.500 1 534 52 52 ALA N N 121.236 0.250 1 535 53 53 ARG H H 7.808 0.030 1 536 53 53 ARG HA H 4.008 0.030 1 537 53 53 ARG HB2 H 1.840 0.030 1 538 53 53 ARG HB3 H 1.770 0.030 1 539 53 53 ARG HD2 H 3.095 0.030 1 540 53 53 ARG HE H 7.070 0.030 1 541 53 53 ARG HG2 H 1.670 0.030 1 542 53 53 ARG HG3 H 1.565 0.030 1 543 53 53 ARG C C 177.104 0.500 1 544 53 53 ARG CA C 57.811 0.500 1 545 53 53 ARG CB C 29.980 0.500 1 546 53 53 ARG CD C 43.240 0.500 1 547 53 53 ARG CG C 27.140 0.500 1 548 53 53 ARG N N 117.240 0.250 1 549 53 53 ARG NE N 110.439 0.250 1 550 54 54 ALA H H 7.770 0.030 1 551 54 54 ALA HA H 4.100 0.030 1 552 54 54 ALA HB H 1.350 0.030 1 553 54 54 ALA C C 178.748 0.500 1 554 54 54 ALA CA C 53.656 0.500 1 555 54 54 ALA CB C 18.070 0.500 1 556 54 54 ALA N N 121.176 0.250 1 557 55 55 LYS H H 7.733 0.030 1 558 55 55 LYS HA H 3.988 0.030 1 559 55 55 LYS HB2 H 1.690 0.030 1 560 55 55 LYS HD2 H 1.510 0.030 1 561 55 55 LYS HE2 H 2.788 0.030 1 562 55 55 LYS HG2 H 1.290 0.030 1 563 55 55 LYS HG3 H 1.195 0.030 1 564 55 55 LYS C C 177.106 0.500 1 565 55 55 LYS CA C 57.725 0.500 1 566 55 55 LYS CB C 32.210 0.500 1 567 55 55 LYS CD C 28.880 0.500 1 568 55 55 LYS CE C 41.802 0.500 1 569 55 55 LYS CG C 24.500 0.500 1 570 55 55 LYS N N 117.713 0.250 1 571 56 56 TRP H H 7.829 0.030 1 572 56 56 TRP HA H 4.412 0.030 1 573 56 56 TRP HB2 H 3.315 0.030 1 574 56 56 TRP HB3 H 3.182 0.030 1 575 56 56 TRP HD1 H 7.180 0.030 1 576 56 56 TRP HE1 H 9.940 0.030 1 577 56 56 TRP HE3 H 7.560 0.030 1 578 56 56 TRP HH2 H 7.120 0.030 1 579 56 56 TRP HZ2 H 7.380 0.030 1 580 56 56 TRP HZ3 H 7.040 0.030 1 581 56 56 TRP C C 176.743 0.500 1 582 56 56 TRP CA C 58.442 0.500 1 583 56 56 TRP CB C 29.321 0.500 1 584 56 56 TRP N N 119.257 0.250 1 585 56 56 TRP NE1 N 128.546 0.250 1 586 57 57 ASP H H 8.182 0.030 1 587 57 57 ASP HA H 4.518 0.030 1 588 57 57 ASP HB2 H 2.800 0.030 1 589 57 57 ASP C C 175.536 0.500 1 590 57 57 ASP CA C 53.622 0.500 1 591 57 57 ASP CB C 37.463 0.500 1 592 57 57 ASP N N 117.776 0.250 1 593 58 58 THR H H 7.711 0.030 1 594 58 58 THR HA H 4.100 0.030 1 595 58 58 THR HB H 3.995 0.030 1 596 58 58 THR HG2 H 1.058 0.030 1 597 58 58 THR C C 174.471 0.500 1 598 58 58 THR CA C 62.854 0.500 1 599 58 58 THR CB C 69.351 0.500 1 600 58 58 THR CG2 C 21.255 0.500 1 601 58 58 THR N N 112.400 0.250 1 602 59 59 ALA H H 7.735 0.030 1 603 59 59 ALA HA H 4.077 0.030 1 604 59 59 ALA HB H 1.261 0.030 1 605 59 59 ALA C C 176.892 0.500 1 606 59 59 ALA CA C 53.150 0.500 1 607 59 59 ALA CB C 18.780 0.500 1 608 59 59 ALA N N 122.887 0.250 1 609 60 60 ASN H H 7.700 0.030 1 610 60 60 ASN HA H 4.548 0.030 1 611 60 60 ASN HB2 H 2.602 0.030 1 612 60 60 ASN HB3 H 2.345 0.030 1 613 60 60 ASN HD21 H 7.005 0.030 1 614 60 60 ASN HD22 H 6.311 0.030 1 615 60 60 ASN C C 173.688 0.500 1 616 60 60 ASN CA C 52.871 0.500 1 617 60 60 ASN CB C 38.875 0.500 1 618 60 60 ASN N N 114.482 0.250 1 619 60 60 ASN ND2 N 111.291 0.250 1 620 61 61 ASN H H 7.663 0.030 1 621 61 61 ASN HA H 4.840 0.030 1 622 61 61 ASN HB2 H 2.890 0.030 1 623 61 61 ASN HB3 H 2.700 0.030 1 624 61 61 ASN HD21 H 7.465 0.030 1 625 61 61 ASN HD22 H 6.511 0.030 1 626 61 61 ASN C C 174.048 0.500 1 627 61 61 ASN CA C 51.020 0.500 1 628 61 61 ASN CB C 39.170 0.500 1 629 61 61 ASN N N 118.981 0.250 1 630 61 61 ASN ND2 N 111.156 0.250 1 631 62 62 PRO HA H 4.261 0.030 1 632 62 62 PRO HB2 H 2.265 0.030 1 633 62 62 PRO HB3 H 1.860 0.030 1 634 62 62 PRO HD2 H 3.820 0.030 1 635 62 62 PRO HD3 H 3.730 0.030 1 636 62 62 PRO HG2 H 1.975 0.030 1 637 62 62 PRO HG3 H 1.925 0.030 1 638 62 62 PRO C C 177.114 0.500 1 639 62 62 PRO CA C 64.291 0.500 1 640 62 62 PRO CB C 31.964 0.500 1 641 62 62 PRO CD C 50.560 0.500 1 642 62 62 PRO CG C 27.040 0.500 1 643 63 63 LEU H H 7.910 0.030 1 644 63 63 LEU HA H 4.069 0.030 1 645 63 63 LEU HB2 H 1.530 0.030 1 646 63 63 LEU HB3 H 1.350 0.030 1 647 63 63 LEU HD1 H 0.864 0.030 1 648 63 63 LEU HD2 H 0.779 0.030 1 649 63 63 LEU HG H 1.530 0.030 1 650 63 63 LEU C C 177.537 0.500 1 651 63 63 LEU CA C 56.356 0.500 1 652 63 63 LEU CB C 41.376 0.500 1 653 63 63 LEU CD1 C 24.569 0.500 1 654 63 63 LEU CD2 C 23.038 0.500 1 655 63 63 LEU CG C 27.030 0.500 1 656 63 63 LEU N N 117.782 0.250 1 657 64 64 TYR H H 7.462 0.030 1 658 64 64 TYR HA H 4.314 0.030 1 659 64 64 TYR HB2 H 3.090 0.030 1 660 64 64 TYR HB3 H 2.903 0.030 1 661 64 64 TYR HD1 H 7.000 0.030 3 662 64 64 TYR HE1 H 6.300 0.030 3 663 64 64 TYR C C 176.447 0.500 1 664 64 64 TYR CA C 58.832 0.500 1 665 64 64 TYR CB C 38.158 0.500 1 666 64 64 TYR N N 117.580 0.250 1 667 65 65 LYS H H 7.695 0.030 1 668 65 65 LYS HA H 4.055 0.030 1 669 65 65 LYS HB2 H 1.754 0.030 1 670 65 65 LYS HD2 H 1.580 0.030 1 671 65 65 LYS HE2 H 2.876 0.030 1 672 65 65 LYS HG2 H 1.380 0.030 1 673 65 65 LYS HG3 H 1.310 0.030 1 674 65 65 LYS C C 176.961 0.500 1 675 65 65 LYS CA C 57.334 0.500 1 676 65 65 LYS CB C 32.422 0.500 1 677 65 65 LYS CD C 29.060 0.500 1 678 65 65 LYS CE C 41.822 0.500 1 679 65 65 LYS CG C 24.700 0.500 1 680 65 65 LYS N N 119.754 0.250 1 681 66 66 GLU H H 7.906 0.030 1 682 66 66 GLU HA H 4.146 0.030 1 683 66 66 GLU HB2 H 2.060 0.030 1 684 66 66 GLU HB3 H 1.980 0.030 1 685 66 66 GLU HG2 H 2.410 0.030 1 686 66 66 GLU C C 176.328 0.500 1 687 66 66 GLU CA C 56.714 0.500 1 688 66 66 GLU CB C 28.300 0.500 1 689 66 66 GLU CG C 32.720 0.500 1 690 66 66 GLU N N 118.709 0.250 1 691 67 67 ALA H H 7.987 0.030 1 692 67 67 ALA HA H 4.213 0.030 1 693 67 67 ALA HB H 1.365 0.030 1 694 67 67 ALA C C 177.758 0.500 1 695 67 67 ALA CA C 53.616 0.500 1 696 67 67 ALA CB C 18.890 0.500 1 697 67 67 ALA N N 122.589 0.250 1 698 68 68 THR H H 7.695 0.030 1 699 68 68 THR HA H 4.178 0.030 1 700 68 68 THR HB H 4.060 0.030 1 701 68 68 THR HG2 H 1.060 0.030 1 702 68 68 THR C C 174.799 0.500 1 703 68 68 THR CA C 62.265 0.500 1 704 68 68 THR CB C 69.323 0.500 1 705 68 68 THR CG2 C 21.409 0.500 1 706 68 68 THR N N 109.543 0.250 1 707 69 69 SER H H 7.822 0.030 1 708 69 69 SER HA H 4.370 0.030 1 709 69 69 SER HB2 H 3.830 0.030 1 710 69 69 SER HB3 H 3.780 0.030 1 711 69 69 SER C C 174.390 0.500 1 712 69 69 SER CA C 58.970 0.500 1 713 69 69 SER CB C 63.743 0.500 1 714 69 69 SER N N 116.584 0.250 1 715 70 70 THR H H 7.749 0.030 1 716 70 70 THR HA H 4.134 0.030 1 717 70 70 THR HB H 4.030 0.030 1 718 70 70 THR HG2 H 1.020 0.030 1 719 70 70 THR C C 174.127 0.500 1 720 70 70 THR CA C 63.000 0.500 1 721 70 70 THR CB C 69.266 0.500 1 722 70 70 THR CG2 C 21.350 0.500 1 723 70 70 THR N N 114.451 0.250 1 724 71 71 PHE H H 7.891 0.030 1 725 71 71 PHE HA H 4.528 0.030 1 726 71 71 PHE HB2 H 3.140 0.030 1 727 71 71 PHE HB3 H 2.975 0.030 1 728 71 71 PHE HD1 H 7.080 0.030 3 729 71 71 PHE C C 175.572 0.500 1 730 71 71 PHE CA C 58.530 0.500 1 731 71 71 PHE CB C 39.046 0.500 1 732 71 71 PHE N N 120.016 0.250 1 733 72 72 THR H H 7.718 0.030 1 734 72 72 THR HA H 4.173 0.030 1 735 72 72 THR HB H 4.140 0.030 1 736 72 72 THR HG2 H 1.101 0.030 1 737 72 72 THR C C 173.753 0.500 1 738 72 72 THR CA C 62.235 0.500 1 739 72 72 THR CB C 69.355 0.500 1 740 72 72 THR CG2 C 21.413 0.500 1 741 72 72 THR N N 112.902 0.250 1 742 73 73 ASN H H 7.980 0.030 1 743 73 73 ASN HA H 4.609 0.030 1 744 73 73 ASN HB2 H 2.740 0.030 1 745 73 73 ASN HB3 H 2.690 0.030 1 746 73 73 ASN HD21 H 6.642 0.030 1 747 73 73 ASN HD22 H 7.339 0.030 1 748 73 73 ASN C C 175.032 0.500 1 749 73 73 ASN CA C 53.662 0.500 1 750 73 73 ASN CB C 38.666 0.500 1 751 73 73 ASN N N 119.715 0.250 1 752 73 73 ASN ND2 N 111.243 0.250 1 753 74 74 ILE H H 7.793 0.030 1 754 74 74 ILE HA H 4.067 0.030 1 755 74 74 ILE HB H 1.818 0.030 1 756 74 74 ILE HD1 H 0.800 0.030 1 757 74 74 ILE HG12 H 1.411 0.030 1 758 74 74 ILE HG13 H 1.122 0.030 1 759 74 74 ILE HG2 H 0.800 0.030 1 760 74 74 ILE C C 175.683 0.500 1 761 74 74 ILE CA C 61.700 0.500 1 762 74 74 ILE CB C 38.420 0.500 1 763 74 74 ILE CD1 C 13.175 0.500 1 764 74 74 ILE CG1 C 27.039 0.500 1 765 74 74 ILE CG2 C 17.410 0.500 1 766 74 74 ILE N N 119.088 0.250 1 767 75 75 THR H H 7.734 0.030 1 768 75 75 THR HA H 4.149 0.030 1 769 75 75 THR HB H 4.020 0.030 1 770 75 75 THR HG2 H 1.005 0.030 1 771 75 75 THR C C 173.959 0.500 1 772 75 75 THR CA C 62.152 0.500 1 773 75 75 THR CB C 69.468 0.500 1 774 75 75 THR CG2 C 21.364 0.500 1 775 75 75 THR N N 115.213 0.250 1 776 76 76 TYR H H 7.799 0.030 1 777 76 76 TYR HA H 4.440 0.030 1 778 76 76 TYR HB2 H 2.971 0.030 1 779 76 76 TYR HB3 H 2.880 0.030 1 780 76 76 TYR HD1 H 7.050 0.030 3 781 76 76 TYR HE1 H 7.340 0.030 3 782 76 76 TYR C C 175.238 0.500 1 783 76 76 TYR CA C 58.381 0.500 1 784 76 76 TYR CB C 38.392 0.500 1 785 76 76 TYR N N 120.917 0.250 1 786 77 77 ARG H H 7.830 0.030 1 787 77 77 ARG HA H 4.204 0.030 1 788 77 77 ARG HB2 H 1.781 0.030 1 789 77 77 ARG HB3 H 1.624 0.030 1 790 77 77 ARG HD2 H 3.079 0.030 1 791 77 77 ARG HG2 H 1.501 0.030 1 792 77 77 ARG C C 175.583 0.500 1 793 77 77 ARG CA C 55.840 0.500 1 794 77 77 ARG CB C 30.527 0.500 1 795 77 77 ARG CD C 43.000 0.500 1 796 77 77 ARG CG C 26.840 0.500 1 797 77 77 ARG N N 121.283 0.250 1 798 78 78 GLY H H 7.623 0.030 1 799 78 78 GLY HA2 H 3.870 0.030 1 800 78 78 GLY C C 173.288 0.500 1 801 78 78 GLY CA C 44.941 0.500 1 802 78 78 GLY N N 107.561 0.250 1 803 79 79 THR H H 7.608 0.030 1 804 79 79 THR HA H 4.390 0.030 1 805 79 79 THR HB H 4.290 0.030 1 806 79 79 THR HG2 H 1.120 0.030 1 807 79 79 THR C C 175.714 0.500 1 808 79 79 THR CA C 60.510 0.500 1 809 79 79 THR CB C 69.810 0.500 1 810 79 79 THR CG2 C 21.650 0.500 1 811 79 79 THR N N 110.698 0.250 1 stop_ save_