data_16635 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the N-terminal domain of Bacillus subtilis delta subunit of RNA polymerase ; _BMRB_accession_number 16635 _BMRB_flat_file_name bmr16635.str _Entry_type original _Submission_date 2009-12-16 _Accession_date 2009-12-16 _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 Motackova Veronika . . 2 Sanderova Hana . . 3 Zidek Lukas . . 4 Novacek Jiri . . 5 Padrta Petr . . 6 Svenkova Alzbeta . . 7 Jonak Jiri . . 8 Krasny Libor . . 9 Sklenar Vladimir . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 residual_dipolar_couplings 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 609 "13C chemical shifts" 452 "15N chemical shifts" 105 "coupling constants" 87 "residual dipolar couplings" 346 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-05 original author . stop_ _Original_release_date 2010-05-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the N-terminal domain of Bacillus subtilis delta subunit of RNA polymerase and its classification based on structural homologs.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20310067 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Motackova Veronika . . 2 Sanderova Hana . . 3 Zidek Lukas . . 4 Novacek Jiri . . 5 Padrta Petr . . 6 Svenkova Alzbeta . . 7 Korelusova Jana . . 8 Jonak Jiri . . 9 Krasny Libor . . 10 Sklenar Vladimir . . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 78 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1807 _Page_last 1810 _Year 2010 _Details . loop_ _Keyword 'delta subunit' 'gram-positive bacteria' 'nuclear magnetic resonance' 'RNA polymerase' 'structural homologues' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name N_delta _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label N_delta $N_delta stop_ _System_molecular_weight 11753 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_N_delta _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common N_delta _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; GIKQYSQEELKEMALVEIAH ELFEEHKKPVPFQELLNEIA SLLGVKKEELGDRIAQFYTD LNIDGRFLALSDQTWGLRSW YPYDQLDEETQLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 GLY 2 3 ILE 3 4 LYS 4 5 GLN 5 6 TYR 6 7 SER 7 8 GLN 8 9 GLU 9 10 GLU 10 11 LEU 11 12 LYS 12 13 GLU 13 14 MET 14 15 ALA 15 16 LEU 16 17 VAL 17 18 GLU 18 19 ILE 19 20 ALA 20 21 HIS 21 22 GLU 22 23 LEU 23 24 PHE 24 25 GLU 25 26 GLU 26 27 HIS 27 28 LYS 28 29 LYS 29 30 PRO 30 31 VAL 31 32 PRO 32 33 PHE 33 34 GLN 34 35 GLU 35 36 LEU 36 37 LEU 37 38 ASN 38 39 GLU 39 40 ILE 40 41 ALA 41 42 SER 42 43 LEU 43 44 LEU 44 45 GLY 45 46 VAL 46 47 LYS 47 48 LYS 48 49 GLU 49 50 GLU 50 51 LEU 51 52 GLY 52 53 ASP 53 54 ARG 54 55 ILE 55 56 ALA 56 57 GLN 57 58 PHE 58 59 TYR 59 60 THR 60 61 ASP 61 62 LEU 62 63 ASN 63 64 ILE 64 65 ASP 65 66 GLY 66 67 ARG 67 68 PHE 68 69 LEU 69 70 ALA 70 71 LEU 71 72 SER 72 73 ASP 73 74 GLN 74 75 THR 75 76 TRP 76 77 GLY 77 78 LEU 78 79 ARG 79 80 SER 80 81 TRP 81 82 TYR 82 83 PRO 83 84 TYR 84 85 ASP 85 86 GLN 86 87 LEU 87 88 ASP 88 89 GLU 89 90 GLU 90 91 THR 91 92 GLN 92 93 LEU 93 94 GLU 94 95 HIS 95 96 HIS 96 97 HIS 97 98 HIS 98 99 HIS 99 100 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 16912 delta 91.92 172 100.00 100.00 9.96e-59 BMRB 18903 delta 91.92 172 100.00 100.00 9.96e-59 BMRB 19284 delta 91.92 172 100.00 100.00 9.96e-59 PDB 2KRC "Solution Structure Of The N-Terminal Domain Of Bacillus Subtilis Delta Subunit Of Rna Polymerase" 100.00 99 100.00 100.00 2.65e-64 PDB 2M4K "Solution Structure Of The Delta Subunit Of Rna Polymerase From Bacillus Subtilis" 80.81 81 100.00 100.00 2.36e-49 PDB 4NC7 "N-terminal Domain Of Delta-subunit Of Rna Polymerase Complexed With I3c And Nickel Ions" 100.00 99 100.00 100.00 2.65e-64 PDB 4NC8 "N-terminal Domain Of Delta-subunit Of Rna Polymerase Complexed With Nickel Ions" 100.00 99 100.00 100.00 2.65e-64 DBJ BAM55799 "DNA-directed RNA polymerase subunit delta [Bacillus subtilis BEST7613]" 91.92 173 100.00 100.00 8.45e-59 DBJ BAM59811 "DNA-directed RNA polymerase subunit delta [Bacillus subtilis BEST7003]" 91.92 173 100.00 100.00 8.45e-59 DBJ BAO93636 "hypothetical protein BSNT_10373 [Bacillus subtilis subsp. natto BEST195]" 91.92 168 100.00 100.00 8.34e-59 DBJ GAK81030 "DNA-directed RNA polymerase subunit delta [Bacillus subtilis Miyagi-4]" 91.92 168 100.00 100.00 8.34e-59 EMBL CAA89869 "RNA polymerase delta subunit [Bacillus subtilis subsp. subtilis str. 168]" 91.92 173 100.00 100.00 8.45e-59 EMBL CAB15744 "RNA polymerase (delta subunit) [Bacillus subtilis subsp. subtilis str. 168]" 91.92 173 100.00 100.00 8.45e-59 EMBL CCU60814 "DNA-directed RNA polymerase delta subunit [Bacillus subtilis E1]" 91.92 173 100.00 100.00 9.02e-59 EMBL CEI59524 "DNA-directed RNA polymerase subunit delta [Bacillus subtilis]" 91.92 173 100.00 100.00 8.45e-59 EMBL CEJ79381 "DNA-directed RNA polymerase subunit delta [Bacillus sp.]" 91.92 173 100.00 100.00 8.45e-59 GB AAA22710 "rpoE protein (ttg start codon) [Bacillus subtilis]" 91.92 173 100.00 100.00 8.45e-59 GB ADM39706 "DNA-directed RNA polymerase subunit delta [Bacillus subtilis subsp. spizizenii str. W23]" 91.92 173 98.90 98.90 4.65e-58 GB ADV94526 "DNA-directed RNA polymerase subunit delta [Bacillus subtilis BSn5]" 91.92 173 100.00 100.00 8.82e-59 GB AEP88664 "DNA-directed RNA polymerase, delta subunit [Bacillus subtilis subsp. spizizenii TU-B-10]" 91.92 139 98.90 98.90 1.48e-57 GB AEP92774 "hypothetical protein I33_3861 [Bacillus subtilis subsp. subtilis str. RO-NN-1]" 91.92 173 98.90 98.90 4.22e-58 REF NP_391597 "DNA-directed RNA polymerase subunit delta [Bacillus subtilis subsp. subtilis str. 168]" 91.92 173 100.00 100.00 8.45e-59 REF WP_003221959 "MULTISPECIES: DNA-directed RNA polymerase subunit delta [Bacillus]" 91.92 173 98.90 98.90 4.65e-58 REF WP_003227609 "MULTISPECIES: DNA-directed RNA polymerase subunit delta [Bacillus]" 91.92 173 100.00 100.00 9.02e-59 REF WP_003235832 "DNA-directed RNA polymerase subunit delta [Bacillus subtilis]" 91.92 173 98.90 98.90 6.10e-58 REF WP_003243661 "MULTISPECIES: DNA-directed RNA polymerase subunit delta [Bacillus]" 91.92 173 100.00 100.00 8.45e-59 SP P12464 "RecName: Full=DNA-directed RNA polymerase subunit delta; AltName: Full=RNAP delta factor" 91.92 173 100.00 100.00 8.45e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $N_delta 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $N_delta 'recombinant technology' . Escherichia coli BL21 DE3 pET22b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N_delta . mM . 'sodium chloride' 10 mM 'natural abundance' 'sodium azide' 50 uM 'natural abundance' 'phosphate buffer' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'filamentous phage' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N_delta . mM . 'sodium chloride' 10 mM 'natural abundance' 'sodium azide' 50 uM 'natural abundance' 'phosphate buffer' 20 mM 'natural abundance' 'filamentous Pf1 bacteriophage' 14.29 mg/ml 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type gel _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N_delta . mM . 'sodium chloride' 10 mM 'natural abundance' 'sodium azide' 50 uM 'natural abundance' 'phosphate buffer' 20 mM 'natural abundance' 'polyacrylamide gel' 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.111 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'NOE assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version TENSO loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task refinement stop_ _Details . save_ save_S3EPY _Saveframe_category software _Name S3EPY _Version . loop_ _Vendor _Address _Electronic_address 'Petr Novak' . . stop_ loop_ _Task 'dipolar coupling determination' 'peak picking' stop_ _Details http://www.ncbr.chemi.muni.cz/s3epy save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_(HB)CB(CGCD)HD_12 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $sample_1 save_ save_2D_1H-15N_IPAP_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP' _Sample_label $sample_2 save_ save_2D_HN[C]-S3E_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HN[C]-S3E' _Sample_label $sample_2 save_ save_2D_(H)CACO-IPAP_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (H)CACO-IPAP' _Sample_label $sample_2 save_ save_2D_13C-coupled_1H-13C_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-coupled 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_IPAP_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP' _Sample_label $sample_3 save_ save_2D_HN[C]-S3E_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HN[C]-S3E' _Sample_label $sample_3 save_ save_2D_(H)CACO-IPAP_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (H)CACO-IPAP' _Sample_label $sample_3 save_ save_2D_13C-coupled_1H-13C_HSQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-coupled 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_13C-detected_CON_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-detected CON' _Sample_label $sample_1 save_ save_2D_13C-detected_CON_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-detected CON' _Sample_label $sample_2 save_ save_2D_1H-15N_IPAP_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP' _Sample_label $sample_1 save_ save_2D_HN[C]-S3E_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HN[C]-S3E' _Sample_label $sample_1 save_ save_2D_(H)CACO-IPAP_25 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (H)CACO-IPAP' _Sample_label $sample_1 save_ save_2D_13C-coupled_1H-13C_HSQC_26 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-coupled 1H-13C HSQC' _Sample_label $sample_1 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' 10 . mM pH 6.6 . pH pressure 1 . atm temperature 301 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl carbons' ppm 0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 na direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $NMRDraw $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name N_delta _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 2 1 GLY HA2 H 3.934 0.004 2 2 2 1 GLY HA3 H 3.968 0.000 2 3 2 1 GLY C C 171.698 0.000 1 4 2 1 GLY CA C 43.680 0.014 1 5 3 2 ILE H H 8.983 0.002 1 6 3 2 ILE HA H 4.103 0.004 1 7 3 2 ILE HB H 1.830 0.001 1 8 3 2 ILE HD1 H 0.860 0.001 . 9 3 2 ILE HG12 H 1.505 0.002 2 10 3 2 ILE HG13 H 1.298 0.001 2 11 3 2 ILE HG2 H 0.913 0.001 . 12 3 2 ILE C C 176.333 0.000 1 13 3 2 ILE CA C 61.603 0.010 1 14 3 2 ILE CB C 39.019 0.044 1 15 3 2 ILE CD1 C 14.143 0.010 1 16 3 2 ILE CG1 C 28.256 0.016 1 17 3 2 ILE CG2 C 18.580 0.009 1 18 3 2 ILE N N 121.345 0.018 1 19 4 3 LYS H H 8.422 0.002 1 20 4 3 LYS HA H 4.143 0.006 1 21 4 3 LYS HB2 H 1.795 0.002 2 22 4 3 LYS HB3 H 1.696 0.002 2 23 4 3 LYS HD2 H 1.632 0.002 2 24 4 3 LYS HD3 H 1.632 0.002 2 25 4 3 LYS HE2 H 2.929 0.003 2 26 4 3 LYS HE3 H 2.929 0.003 2 27 4 3 LYS HG2 H 1.449 0.002 2 28 4 3 LYS HG3 H 1.356 0.010 2 29 4 3 LYS C C 176.771 0.000 1 30 4 3 LYS CA C 57.599 0.024 1 31 4 3 LYS CB C 31.533 0.010 1 32 4 3 LYS CD C 28.956 0.003 1 33 4 3 LYS CE C 42.091 0.005 1 34 4 3 LYS CG C 25.537 0.017 1 35 4 3 LYS N N 119.692 0.017 1 36 5 4 GLN H H 7.824 0.002 1 37 5 4 GLN HA H 4.192 0.002 1 38 5 4 GLN HB2 H 1.895 0.003 2 39 5 4 GLN HB3 H 1.895 0.003 2 40 5 4 GLN HE21 H 7.296 0.000 2 41 5 4 GLN HE22 H 6.745 0.000 2 42 5 4 GLN HG2 H 2.113 0.002 2 43 5 4 GLN HG3 H 1.802 0.004 2 44 5 4 GLN C C 175.902 0.000 1 45 5 4 GLN CA C 56.389 0.007 1 46 5 4 GLN CB C 28.628 0.014 1 47 5 4 GLN CG C 34.005 0.032 1 48 5 4 GLN N N 117.063 0.014 1 49 5 4 GLN NE2 N 112.816 0.021 1 50 6 5 TYR H H 7.274 0.002 1 51 6 5 TYR HA H 4.747 0.000 1 52 6 5 TYR HB2 H 3.099 0.001 2 53 6 5 TYR HB3 H 2.723 0.004 2 54 6 5 TYR HD1 H 7.105 0.001 3 55 6 5 TYR HD2 H 7.105 0.001 3 56 6 5 TYR HE1 H 6.702 0.002 3 57 6 5 TYR HE2 H 6.702 0.002 3 58 6 5 TYR C C 176.234 0.000 1 59 6 5 TYR CA C 57.449 0.011 1 60 6 5 TYR CB C 39.779 0.067 1 61 6 5 TYR CD1 C 133.104 0.018 . 62 6 5 TYR CD2 C 133.104 0.018 . 63 6 5 TYR CE1 C 118.166 0.012 . 64 6 5 TYR CE2 C 118.166 0.012 . 65 6 5 TYR N N 119.740 0.014 1 66 7 6 SER H H 9.328 0.001 1 67 7 6 SER HA H 4.587 0.003 1 68 7 6 SER HB2 H 4.475 0.083 2 69 7 6 SER HB3 H 4.078 0.000 2 70 7 6 SER C C 175.150 0.000 1 71 7 6 SER CA C 57.086 0.057 1 72 7 6 SER CB C 65.456 0.009 1 73 7 6 SER N N 118.940 0.024 1 74 8 7 GLN H H 9.045 0.002 1 75 8 7 GLN HA H 3.943 0.004 1 76 8 7 GLN HB2 H 2.142 0.002 2 77 8 7 GLN HB3 H 2.071 0.005 2 78 8 7 GLN HE21 H 7.372 0.000 2 79 8 7 GLN HE22 H 6.963 0.000 2 80 8 7 GLN HG2 H 2.521 0.004 2 81 8 7 GLN HG3 H 2.341 0.008 2 82 8 7 GLN C C 178.141 0.000 1 83 8 7 GLN CA C 59.960 0.044 1 84 8 7 GLN CB C 28.764 0.040 1 85 8 7 GLN CG C 34.545 0.028 1 86 8 7 GLN N N 121.362 0.011 1 87 8 7 GLN NE2 N 111.666 0.003 1 88 9 8 GLU H H 8.559 0.001 1 89 9 8 GLU HA H 3.889 0.003 1 90 9 8 GLU HB2 H 2.018 0.002 2 91 9 8 GLU HB3 H 1.950 0.005 2 92 9 8 GLU HG2 H 2.394 0.005 2 93 9 8 GLU HG3 H 2.278 0.003 2 94 9 8 GLU C C 179.176 0.000 1 95 9 8 GLU CA C 60.175 0.013 1 96 9 8 GLU CB C 28.685 0.052 1 97 9 8 GLU CG C 37.010 0.024 1 98 9 8 GLU N N 117.075 0.016 1 99 10 9 GLU H H 7.669 0.001 1 100 10 9 GLU HA H 3.962 0.003 1 101 10 9 GLU HB2 H 2.419 0.004 2 102 10 9 GLU HB3 H 1.911 0.004 2 103 10 9 GLU HG2 H 2.293 0.003 2 104 10 9 GLU HG3 H 2.293 0.003 2 105 10 9 GLU C C 180.130 0.000 1 106 10 9 GLU CA C 58.987 0.045 1 107 10 9 GLU CB C 30.082 0.052 1 108 10 9 GLU CG C 37.607 0.004 1 109 10 9 GLU N N 119.186 0.026 1 110 11 10 LEU H H 8.176 0.001 1 111 11 10 LEU HA H 3.897 0.003 1 112 11 10 LEU HB2 H 1.844 0.006 2 113 11 10 LEU HB3 H 1.228 0.001 2 114 11 10 LEU HD1 H 0.812 0.002 2 115 11 10 LEU HD2 H 0.752 0.004 2 116 11 10 LEU HG H 1.694 0.008 1 117 11 10 LEU C C 178.919 0.000 1 118 11 10 LEU CA C 57.910 0.033 1 119 11 10 LEU CB C 42.253 0.069 1 120 11 10 LEU CD1 C 26.358 0.014 2 121 11 10 LEU CD2 C 24.194 0.055 2 122 11 10 LEU CG C 26.908 0.063 1 123 11 10 LEU N N 120.130 0.017 1 124 12 11 LYS H H 7.643 0.002 1 125 12 11 LYS HA H 3.846 0.002 1 126 12 11 LYS HB2 H 1.893 0.003 2 127 12 11 LYS HB3 H 1.854 0.002 2 128 12 11 LYS HD2 H 1.656 0.004 2 129 12 11 LYS HD3 H 1.656 0.004 2 130 12 11 LYS HE2 H 2.930 0.001 2 131 12 11 LYS HE3 H 2.930 0.001 2 132 12 11 LYS HG2 H 1.640 0.002 2 133 12 11 LYS HG3 H 1.440 0.004 2 134 12 11 LYS C C 177.277 0.000 1 135 12 11 LYS CA C 59.012 0.014 1 136 12 11 LYS CB C 32.663 0.062 1 137 12 11 LYS CD C 29.682 0.027 1 138 12 11 LYS CE C 42.191 0.014 1 139 12 11 LYS CG C 25.963 0.020 1 140 12 11 LYS N N 115.085 0.019 1 141 13 12 GLU H H 7.073 0.002 1 142 13 12 GLU HA H 4.354 0.001 1 143 13 12 GLU HB2 H 2.228 0.002 2 144 13 12 GLU HB3 H 1.813 0.011 2 145 13 12 GLU HG2 H 2.348 0.006 2 146 13 12 GLU HG3 H 2.221 0.001 2 147 13 12 GLU C C 176.501 0.000 1 148 13 12 GLU CA C 55.504 0.023 1 149 13 12 GLU CB C 30.382 0.074 1 150 13 12 GLU CG C 35.864 0.028 1 151 13 12 GLU N N 115.043 0.009 1 152 14 13 MET H H 7.293 0.001 1 153 14 13 MET HA H 4.163 0.004 1 154 14 13 MET HB2 H 1.919 0.003 2 155 14 13 MET HB3 H 1.919 0.003 2 156 14 13 MET HE H 1.452 0.000 1 157 14 13 MET HG2 H 2.554 0.001 2 158 14 13 MET HG3 H 2.399 0.003 2 159 14 13 MET C C 175.466 0.000 1 160 14 13 MET CA C 56.048 0.023 1 161 14 13 MET CB C 34.625 0.023 1 162 14 13 MET CE C 15.781 0.000 1 163 14 13 MET CG C 32.183 0.018 1 164 14 13 MET N N 120.384 0.028 1 165 15 14 ALA H H 8.642 0.001 1 166 15 14 ALA HA H 4.263 0.006 1 167 15 14 ALA HB H 1.507 0.003 1 168 15 14 ALA C C 179.511 0.000 1 169 15 14 ALA CA C 51.871 0.082 1 170 15 14 ALA CB C 18.764 0.047 1 171 15 14 ALA N N 124.835 0.011 1 172 16 15 LEU H H 8.485 0.002 1 173 16 15 LEU HA H 3.645 0.001 1 174 16 15 LEU HB2 H 1.405 0.001 2 175 16 15 LEU HB3 H 0.331 0.004 2 176 16 15 LEU HD1 H 0.547 0.006 2 177 16 15 LEU HD2 H 0.505 0.004 2 178 16 15 LEU HG H 1.644 0.003 1 179 16 15 LEU C C 179.329 0.000 1 180 16 15 LEU CA C 58.946 0.022 1 181 16 15 LEU CB C 39.864 0.028 1 182 16 15 LEU CD1 C 25.117 0.030 2 183 16 15 LEU CD2 C 22.746 0.038 2 184 16 15 LEU CG C 27.349 0.023 1 185 16 15 LEU N N 123.065 0.038 1 186 17 16 VAL H H 8.885 0.002 1 187 17 16 VAL HA H 3.910 0.002 1 188 17 16 VAL HB H 2.263 0.001 1 189 17 16 VAL HG1 H 1.005 0.004 . 190 17 16 VAL HG2 H 1.005 0.004 . 191 17 16 VAL C C 176.597 0.000 1 192 17 16 VAL CA C 65.700 0.006 1 193 17 16 VAL CB C 31.709 0.054 1 194 17 16 VAL CG1 C 21.579 0.030 . 195 17 16 VAL CG2 C 21.579 0.030 . 196 17 16 VAL N N 113.897 0.015 1 197 18 17 GLU H H 7.083 0.002 1 198 18 17 GLU HA H 4.468 0.003 1 199 18 17 GLU HB2 H 2.191 0.010 2 200 18 17 GLU HB3 H 2.081 0.000 2 201 18 17 GLU HG2 H 2.529 0.002 2 202 18 17 GLU HG3 H 2.320 0.003 2 203 18 17 GLU C C 179.610 0.000 1 204 18 17 GLU CA C 57.706 0.009 1 205 18 17 GLU CB C 28.597 0.026 1 206 18 17 GLU CG C 35.921 0.007 1 207 18 17 GLU N N 119.792 0.015 1 208 19 18 ILE H H 7.529 0.002 1 209 19 18 ILE HA H 3.413 0.000 1 210 19 18 ILE HB H 1.783 0.006 1 211 19 18 ILE HD1 H 0.775 0.004 . 212 19 18 ILE HG12 H 1.638 0.004 2 213 19 18 ILE HG13 H 0.773 0.002 2 214 19 18 ILE HG2 H 0.734 0.003 . 215 19 18 ILE C C 178.057 0.000 1 216 19 18 ILE CA C 65.960 0.083 1 217 19 18 ILE CB C 37.779 0.023 1 218 19 18 ILE CD1 C 13.800 0.006 1 219 19 18 ILE CG1 C 28.821 0.008 1 220 19 18 ILE CG2 C 18.423 0.009 1 221 19 18 ILE N N 120.036 0.017 1 222 20 19 ALA H H 8.602 0.001 1 223 20 19 ALA HA H 3.765 0.003 1 224 20 19 ALA HB H 1.529 0.003 1 225 20 19 ALA C C 177.882 0.000 1 226 20 19 ALA CA C 55.352 0.032 1 227 20 19 ALA CB C 17.975 0.025 1 228 20 19 ALA N N 119.118 0.020 1 229 21 20 HIS H H 8.498 0.002 1 230 21 20 HIS HA H 4.129 0.001 1 231 21 20 HIS HB2 H 3.537 0.002 2 232 21 20 HIS HB3 H 3.455 0.002 2 233 21 20 HIS HD2 H 6.220 0.005 1 234 21 20 HIS HE1 H 7.896 0.007 1 235 21 20 HIS C C 176.740 0.000 1 236 21 20 HIS CA C 63.148 0.009 1 237 21 20 HIS CB C 28.749 0.061 1 238 21 20 HIS CD2 C 123.279 0.015 1 239 21 20 HIS CE1 C 138.187 0.024 1 240 21 20 HIS N N 115.835 0.028 1 241 22 21 GLU H H 7.819 0.002 1 242 22 21 GLU HA H 4.211 0.003 1 243 22 21 GLU HB2 H 2.166 0.003 2 244 22 21 GLU HB3 H 2.166 0.003 2 245 22 21 GLU HG2 H 2.606 0.001 2 246 22 21 GLU HG3 H 2.373 0.006 2 247 22 21 GLU C C 180.209 0.000 1 248 22 21 GLU CA C 59.188 0.023 1 249 22 21 GLU CB C 29.511 0.035 1 250 22 21 GLU CG C 36.020 0.010 1 251 22 21 GLU N N 116.408 0.009 1 252 23 22 LEU H H 8.526 0.001 1 253 23 22 LEU HA H 4.016 0.008 1 254 23 22 LEU HB2 H 1.848 0.004 2 255 23 22 LEU HB3 H 1.315 0.002 2 256 23 22 LEU HD1 H 0.799 0.002 2 257 23 22 LEU HD2 H 0.693 0.005 2 258 23 22 LEU HG H 1.690 0.010 1 259 23 22 LEU C C 179.842 0.000 1 260 23 22 LEU CA C 58.181 0.047 1 261 23 22 LEU CB C 41.741 0.149 1 262 23 22 LEU CD1 C 23.056 0.038 2 263 23 22 LEU CD2 C 26.331 0.050 2 264 23 22 LEU CG C 26.665 0.073 1 265 23 22 LEU N N 121.681 0.033 1 266 24 23 PHE H H 8.718 0.001 1 267 24 23 PHE HA H 4.768 0.000 1 268 24 23 PHE HB2 H 3.234 0.009 2 269 24 23 PHE HB3 H 3.113 0.004 2 270 24 23 PHE HD1 H 7.468 0.005 3 271 24 23 PHE HD2 H 7.468 0.005 3 272 24 23 PHE HE1 H 7.068 0.003 3 273 24 23 PHE HE2 H 7.068 0.003 3 274 24 23 PHE HZ H 7.266 0.002 1 275 24 23 PHE C C 179.263 0.000 1 276 24 23 PHE CA C 61.747 0.002 1 277 24 23 PHE CB C 38.397 0.051 1 278 24 23 PHE CD1 C 129.246 0.046 . 279 24 23 PHE CD2 C 129.246 0.046 . 280 24 23 PHE CE1 C 130.530 0.090 . 281 24 23 PHE CE2 C 130.530 0.090 . 282 24 23 PHE CZ C 129.720 0.099 1 283 24 23 PHE N N 119.068 0.023 1 284 25 24 GLU H H 8.143 0.002 1 285 25 24 GLU HA H 4.416 0.002 1 286 25 24 GLU HB2 H 2.082 0.005 2 287 25 24 GLU HB3 H 2.082 0.005 2 288 25 24 GLU HG2 H 2.292 0.002 2 289 25 24 GLU HG3 H 2.292 0.002 2 290 25 24 GLU C C 178.052 0.000 1 291 25 24 GLU CA C 59.351 0.026 1 292 25 24 GLU CB C 29.545 0.007 1 293 25 24 GLU CG C 36.459 0.000 1 294 25 24 GLU N N 118.350 0.012 1 295 26 25 GLU H H 7.686 0.000 1 296 26 25 GLU HA H 4.211 0.004 1 297 26 25 GLU HB2 H 2.067 0.003 2 298 26 25 GLU HB3 H 1.941 0.003 2 299 26 25 GLU HG2 H 2.151 0.001 2 300 26 25 GLU HG3 H 2.151 0.001 2 301 26 25 GLU C C 178.055 0.000 1 302 26 25 GLU CA C 58.382 0.032 1 303 26 25 GLU CB C 30.122 0.016 1 304 26 25 GLU CG C 36.023 0.000 1 305 26 25 GLU N N 117.485 0.013 1 306 27 26 HIS H H 8.550 0.001 1 307 27 26 HIS HA H 4.627 0.001 1 308 27 26 HIS HB2 H 3.531 0.003 2 309 27 26 HIS HB3 H 3.253 0.010 2 310 27 26 HIS HD2 H 7.090 0.000 1 311 27 26 HIS HE1 H 8.265 0.001 1 312 27 26 HIS C C 176.461 0.000 1 313 27 26 HIS CA C 57.500 0.010 1 314 27 26 HIS CB C 30.678 0.050 1 315 27 26 HIS CD2 C 82.597 53.394 1 316 27 26 HIS CE1 C 137.643 0.000 1 317 27 26 HIS N N 116.341 0.034 1 318 28 27 LYS H H 8.893 0.001 1 319 28 27 LYS HA H 3.753 0.001 1 320 28 27 LYS HB2 H 1.725 0.004 2 321 28 27 LYS HB3 H 1.559 0.002 2 322 28 27 LYS HD2 H 1.628 0.003 2 323 28 27 LYS HD3 H 1.482 0.004 2 324 28 27 LYS HE2 H 2.991 0.002 2 325 28 27 LYS HE3 H 2.991 0.002 2 326 28 27 LYS HG2 H 1.201 0.003 2 327 28 27 LYS HG3 H 1.201 0.003 2 328 28 27 LYS C C 173.834 0.000 1 329 28 27 LYS CA C 57.445 0.025 1 330 28 27 LYS CB C 29.937 0.064 1 331 28 27 LYS CD C 29.408 0.004 1 332 28 27 LYS CE C 42.517 0.003 1 333 28 27 LYS CG C 25.340 0.023 1 334 28 27 LYS N N 113.278 0.012 1 335 29 28 LYS H H 7.460 0.001 1 336 29 28 LYS HA H 4.623 0.002 1 337 29 28 LYS HB2 H 1.804 0.003 2 338 29 28 LYS HB3 H 1.659 0.003 2 339 29 28 LYS HD2 H 1.651 0.001 2 340 29 28 LYS HD3 H 1.651 0.001 2 341 29 28 LYS HE2 H 2.980 0.005 2 342 29 28 LYS HE3 H 2.980 0.005 2 343 29 28 LYS HG2 H 1.381 0.003 2 344 29 28 LYS HG3 H 1.381 0.003 2 345 29 28 LYS CA C 53.221 0.008 1 346 29 28 LYS CB C 34.338 0.054 1 347 29 28 LYS CD C 29.387 0.010 1 348 29 28 LYS CE C 42.255 0.000 1 349 29 28 LYS CG C 23.701 0.027 1 350 29 28 LYS N N 117.529 0.021 1 351 30 29 PRO HA H 5.502 0.001 1 352 30 29 PRO HB2 H 2.285 0.002 2 353 30 29 PRO HB3 H 1.902 0.003 2 354 30 29 PRO HD2 H 3.844 0.003 2 355 30 29 PRO HD3 H 3.762 0.002 2 356 30 29 PRO HG2 H 2.210 0.000 2 357 30 29 PRO HG3 H 2.168 0.003 2 358 30 29 PRO C C 177.377 0.000 1 359 30 29 PRO CA C 63.250 0.020 1 360 30 29 PRO CB C 33.228 0.040 1 361 30 29 PRO CD C 51.012 0.000 1 362 30 29 PRO CG C 28.128 0.015 1 363 31 30 VAL H H 8.976 0.002 1 364 31 30 VAL HA H 5.093 0.002 1 365 31 30 VAL HB H 2.192 0.003 1 366 31 30 VAL HG1 H 1.084 0.001 2 367 31 30 VAL HG2 H 1.039 0.004 2 368 31 30 VAL CA C 58.879 0.007 1 369 31 30 VAL CB C 36.330 0.034 1 370 31 30 VAL CG1 C 22.153 0.021 2 371 31 30 VAL CG2 C 20.328 0.010 2 372 31 30 VAL N N 117.420 0.014 1 373 32 31 PRO HA H 5.103 0.002 1 374 32 31 PRO HB2 H 2.751 0.001 2 375 32 31 PRO HB3 H 2.111 0.003 2 376 32 31 PRO HD2 H 4.013 0.001 2 377 32 31 PRO HD3 H 3.844 0.001 2 378 32 31 PRO HG2 H 2.211 0.005 2 379 32 31 PRO HG3 H 2.121 0.003 2 380 32 31 PRO C C 177.538 0.000 1 381 32 31 PRO CA C 62.753 0.022 1 382 32 31 PRO CB C 33.025 0.020 1 383 32 31 PRO CD C 51.744 0.026 1 384 32 31 PRO CG C 28.086 0.003 1 385 33 32 PHE H H 9.700 0.002 1 386 33 32 PHE HA H 4.144 0.003 1 387 33 32 PHE HB2 H 3.598 0.003 2 388 33 32 PHE HB3 H 3.204 0.003 2 389 33 32 PHE HD1 H 6.854 0.007 3 390 33 32 PHE HD2 H 6.854 0.007 3 391 33 32 PHE HE1 H 6.751 0.002 3 392 33 32 PHE HE2 H 6.751 0.002 3 393 33 32 PHE HZ H 7.124 0.010 1 394 33 32 PHE C C 176.679 0.000 1 395 33 32 PHE CA C 62.830 0.030 1 396 33 32 PHE CB C 40.110 0.018 1 397 33 32 PHE CD1 C 131.358 0.009 . 398 33 32 PHE CD2 C 131.358 0.009 . 399 33 32 PHE CE1 C 131.574 0.025 . 400 33 32 PHE CE2 C 131.574 0.025 . 401 33 32 PHE CZ C 129.157 0.004 1 402 33 32 PHE N N 124.807 0.011 1 403 34 33 GLN H H 9.317 0.001 1 404 34 33 GLN HA H 3.748 0.000 1 405 34 33 GLN HB2 H 2.118 0.004 2 406 34 33 GLN HB3 H 2.118 0.004 2 407 34 33 GLN HE21 H 7.724 0.000 2 408 34 33 GLN HE22 H 6.928 0.000 2 409 34 33 GLN HG2 H 2.588 0.003 2 410 34 33 GLN HG3 H 2.547 0.005 2 411 34 33 GLN C C 178.230 0.000 1 412 34 33 GLN CA C 59.121 0.025 1 413 34 33 GLN CB C 27.848 0.004 1 414 34 33 GLN CG C 33.760 0.097 1 415 34 33 GLN N N 114.052 0.013 1 416 34 33 GLN NE2 N 112.485 0.014 1 417 35 34 GLU H H 6.979 0.002 1 418 35 34 GLU HA H 4.204 0.001 1 419 35 34 GLU HB2 H 2.098 0.000 2 420 35 34 GLU HB3 H 2.098 0.000 2 421 35 34 GLU HG2 H 2.351 0.000 2 422 35 34 GLU HG3 H 2.315 0.000 2 423 35 34 GLU C C 178.723 0.000 1 424 35 34 GLU CA C 58.736 0.025 1 425 35 34 GLU CB C 29.347 0.000 1 426 35 34 GLU N N 117.748 0.022 1 427 36 35 LEU H H 7.911 0.002 1 428 36 35 LEU HA H 3.989 0.004 1 429 36 35 LEU HB2 H 1.851 0.006 2 430 36 35 LEU HB3 H 1.564 0.006 2 431 36 35 LEU HD1 H 0.718 0.012 . 432 36 35 LEU HD2 H 0.718 0.012 . 433 36 35 LEU HG H 1.476 0.004 1 434 36 35 LEU C C 178.240 0.000 1 435 36 35 LEU CA C 57.857 0.067 1 436 36 35 LEU CB C 42.051 0.026 1 437 36 35 LEU CD1 C 23.248 0.024 . 438 36 35 LEU CD2 C 23.248 0.024 . 439 36 35 LEU CG C 26.663 0.075 1 440 36 35 LEU N N 122.675 0.014 1 441 37 36 LEU H H 7.992 0.001 1 442 37 36 LEU HA H 3.635 0.006 1 443 37 36 LEU HB2 H 1.343 0.002 2 444 37 36 LEU HB3 H 1.234 0.005 2 445 37 36 LEU HD1 H 0.673 0.003 . 446 37 36 LEU HD2 H 0.673 0.003 . 447 37 36 LEU HG H 1.845 0.002 1 448 37 36 LEU C C 178.312 0.000 1 449 37 36 LEU CA C 57.661 0.016 1 450 37 36 LEU CB C 41.881 0.064 1 451 37 36 LEU CD1 C 24.625 0.022 . 452 37 36 LEU CD2 C 24.625 0.022 . 453 37 36 LEU CG C 26.600 0.000 1 454 37 36 LEU N N 116.639 0.022 1 455 38 37 ASN H H 7.778 0.002 1 456 38 37 ASN HA H 4.298 0.002 1 457 38 37 ASN HB2 H 2.968 0.002 2 458 38 37 ASN HB3 H 2.861 0.002 2 459 38 37 ASN HD22 H 7.293 0.361 2 460 38 37 ASN C C 178.263 0.000 1 461 38 37 ASN CA C 56.200 0.005 1 462 38 37 ASN CB C 37.805 0.036 1 463 38 37 ASN N N 116.921 0.013 1 464 38 37 ASN ND2 N 112.275 0.028 1 465 39 38 GLU H H 8.147 0.003 1 466 39 38 GLU HA H 4.036 0.004 1 467 39 38 GLU HB2 H 2.063 0.028 2 468 39 38 GLU HB3 H 2.063 0.028 2 469 39 38 GLU HG2 H 2.465 0.001 2 470 39 38 GLU HG3 H 2.252 0.002 2 471 39 38 GLU C C 179.346 0.000 1 472 39 38 GLU CA C 59.645 0.061 1 473 39 38 GLU CB C 29.352 0.036 1 474 39 38 GLU CG C 36.065 0.022 1 475 39 38 GLU N N 121.572 0.032 1 476 40 39 ILE H H 8.295 0.002 1 477 40 39 ILE HA H 3.350 0.002 1 478 40 39 ILE HB H 1.632 0.001 1 479 40 39 ILE HD1 H 0.375 0.002 . 480 40 39 ILE HG12 H 1.733 0.002 2 481 40 39 ILE HG13 H 0.588 0.003 2 482 40 39 ILE HG2 H 0.592 0.000 . 483 40 39 ILE C C 176.931 0.000 1 484 40 39 ILE CA C 66.327 0.021 1 485 40 39 ILE CB C 38.040 0.046 1 486 40 39 ILE CD1 C 14.517 0.007 1 487 40 39 ILE CG1 C 30.117 0.016 1 488 40 39 ILE CG2 C 17.456 0.016 1 489 40 39 ILE N N 120.657 0.018 1 490 41 40 ALA H H 8.514 0.001 1 491 41 40 ALA HA H 3.709 0.003 1 492 41 40 ALA HB H 1.359 0.001 1 493 41 40 ALA C C 179.178 0.000 1 494 41 40 ALA CA C 55.797 0.017 1 495 41 40 ALA CB C 16.645 0.059 1 496 41 40 ALA N N 120.951 0.015 1 497 42 41 SER H H 7.785 0.002 1 498 42 41 SER HA H 4.233 0.003 1 499 42 41 SER HB2 H 3.984 0.003 2 500 42 41 SER HB3 H 3.984 0.003 2 501 42 41 SER C C 177.970 0.000 1 502 42 41 SER CA C 61.549 0.015 1 503 42 41 SER CB C 62.952 0.069 1 504 42 41 SER N N 111.172 0.012 1 505 43 42 LEU H H 7.928 0.001 1 506 43 42 LEU HA H 4.087 0.004 1 507 43 42 LEU HB2 H 1.918 0.005 2 508 43 42 LEU HB3 H 1.529 0.004 2 509 43 42 LEU HD1 H 0.837 0.009 . 510 43 42 LEU HD2 H 0.837 0.009 . 511 43 42 LEU HG H 1.804 0.008 1 512 43 42 LEU C C 178.764 0.000 1 513 43 42 LEU CA C 57.699 0.012 1 514 43 42 LEU CB C 42.180 0.028 1 515 43 42 LEU CD1 C 25.977 0.015 . 516 43 42 LEU CD2 C 25.977 0.015 . 517 43 42 LEU CG C 26.778 0.022 1 518 43 42 LEU N N 123.266 0.012 1 519 44 43 LEU H H 7.880 0.002 1 520 44 43 LEU HA H 4.073 0.002 1 521 44 43 LEU HB2 H 1.743 0.003 2 522 44 43 LEU HB3 H 1.490 0.006 2 523 44 43 LEU HD1 H 0.644 0.004 . 524 44 43 LEU HD2 H 0.644 0.004 . 525 44 43 LEU HG H 1.700 0.006 1 526 44 43 LEU C C 177.012 0.000 1 527 44 43 LEU CA C 55.948 0.790 1 528 44 43 LEU CB C 43.085 0.051 1 529 44 43 LEU CD1 C 22.910 0.022 . 530 44 43 LEU CD2 C 22.910 0.022 . 531 44 43 LEU CG C 27.182 0.029 1 532 44 43 LEU N N 116.405 0.018 1 533 45 44 GLY H H 7.906 0.001 1 534 45 44 GLY HA2 H 3.936 0.003 2 535 45 44 GLY HA3 H 3.849 0.002 2 536 45 44 GLY C C 174.950 0.000 1 537 45 44 GLY CA C 46.280 0.023 1 538 45 44 GLY N N 108.122 0.002 1 539 46 45 VAL H H 7.763 0.001 1 540 46 45 VAL HA H 4.686 0.001 1 541 46 45 VAL HB H 2.206 0.001 1 542 46 45 VAL HG1 H 0.751 0.001 2 543 46 45 VAL HG2 H 0.594 0.003 2 544 46 45 VAL C C 175.374 0.000 1 545 46 45 VAL CA C 58.451 0.003 1 546 46 45 VAL CB C 34.943 0.079 1 547 46 45 VAL CG1 C 21.301 0.011 2 548 46 45 VAL CG2 C 17.832 0.002 2 549 46 45 VAL N N 112.120 0.007 1 550 47 46 LYS H H 8.438 0.001 1 551 47 46 LYS HA H 4.386 0.004 1 552 47 46 LYS HB2 H 2.080 0.003 2 553 47 46 LYS HB3 H 1.638 0.003 2 554 47 46 LYS HD2 H 1.681 0.002 2 555 47 46 LYS HD3 H 1.681 0.002 2 556 47 46 LYS HE2 H 2.981 0.004 2 557 47 46 LYS HE3 H 2.981 0.004 2 558 47 46 LYS HG2 H 1.559 0.004 2 559 47 46 LYS HG3 H 1.490 0.006 2 560 47 46 LYS C C 179.263 0.000 1 561 47 46 LYS CA C 55.482 0.028 1 562 47 46 LYS CB C 32.926 0.023 1 563 47 46 LYS CD C 28.922 0.013 1 564 47 46 LYS CE C 42.194 0.014 1 565 47 46 LYS CG C 25.143 0.008 1 566 47 46 LYS N N 120.084 0.031 1 567 48 47 LYS H H 9.035 0.002 1 568 48 47 LYS HA H 3.633 0.004 1 569 48 47 LYS HB2 H 1.752 0.004 2 570 48 47 LYS HB3 H 1.692 0.001 2 571 48 47 LYS HD2 H 1.668 0.002 2 572 48 47 LYS HD3 H 1.668 0.002 2 573 48 47 LYS HE2 H 2.981 0.003 2 574 48 47 LYS HE3 H 2.981 0.003 2 575 48 47 LYS HG2 H 1.354 0.003 2 576 48 47 LYS HG3 H 1.354 0.003 2 577 48 47 LYS C C 178.379 0.000 1 578 48 47 LYS CA C 60.706 0.009 1 579 48 47 LYS CB C 31.645 0.028 1 580 48 47 LYS CD C 29.690 0.000 1 581 48 47 LYS CE C 41.940 0.000 1 582 48 47 LYS CG C 24.445 0.035 1 583 48 47 LYS N N 123.193 0.015 1 584 49 48 GLU H H 9.379 0.001 1 585 49 48 GLU HA H 4.052 0.001 1 586 49 48 GLU HB2 H 2.017 0.001 2 587 49 48 GLU HB3 H 2.017 0.001 2 588 49 48 GLU HG2 H 2.397 0.002 2 589 49 48 GLU HG3 H 2.282 0.000 2 590 49 48 GLU C C 179.176 0.000 1 591 49 48 GLU CA C 59.861 0.127 1 592 49 48 GLU CB C 28.290 0.119 1 593 49 48 GLU CG C 36.959 0.022 1 594 49 48 GLU N N 116.806 0.015 1 595 50 49 GLU H H 7.905 0.001 1 596 50 49 GLU HA H 4.202 0.011 1 597 50 49 GLU HB2 H 2.036 0.001 2 598 50 49 GLU HB3 H 2.036 0.001 2 599 50 49 GLU HG2 H 2.260 0.001 2 600 50 49 GLU HG3 H 2.226 0.002 2 601 50 49 GLU C C 177.967 0.000 1 602 50 49 GLU CA C 57.590 0.004 1 603 50 49 GLU CB C 29.449 0.082 1 604 50 49 GLU CG C 36.329 0.020 1 605 50 49 GLU N N 118.471 0.013 1 606 51 50 LEU H H 7.673 0.001 1 607 51 50 LEU HA H 4.251 0.003 1 608 51 50 LEU HB2 H 1.991 0.008 2 609 51 50 LEU HB3 H 1.327 0.004 2 610 51 50 LEU HD1 H 0.658 0.009 . 611 51 50 LEU HD2 H 0.658 0.009 . 612 51 50 LEU HG H 1.587 0.008 1 613 51 50 LEU C C 178.609 0.000 1 614 51 50 LEU CA C 55.781 0.105 1 615 51 50 LEU CB C 41.974 0.061 1 616 51 50 LEU CD1 C 22.794 0.017 . 617 51 50 LEU CD2 C 22.794 0.017 . 618 51 50 LEU CG C 26.857 0.073 1 619 51 50 LEU N N 118.314 0.013 1 620 52 51 GLY H H 7.588 0.002 1 621 52 51 GLY HA2 H 4.000 0.003 2 622 52 51 GLY HA3 H 3.788 0.003 2 623 52 51 GLY C C 176.052 0.000 1 624 52 51 GLY CA C 47.717 0.037 1 625 52 51 GLY N N 105.811 0.009 1 626 53 52 ASP H H 8.993 0.002 1 627 53 52 ASP HA H 4.569 0.005 1 628 53 52 ASP HB2 H 2.792 0.003 2 629 53 52 ASP HB3 H 2.762 0.002 2 630 53 52 ASP C C 177.183 0.000 1 631 53 52 ASP CA C 56.217 0.010 1 632 53 52 ASP CB C 40.084 0.018 1 633 53 52 ASP N N 124.458 0.042 1 634 54 53 ARG H H 8.220 0.002 1 635 54 53 ARG HA H 4.344 0.002 1 636 54 53 ARG HB2 H 1.988 0.003 2 637 54 53 ARG HB3 H 1.789 0.003 2 638 54 53 ARG HD2 H 3.210 0.001 2 639 54 53 ARG HD3 H 3.148 0.002 2 640 54 53 ARG HE H 7.244 0.001 1 641 54 53 ARG HG2 H 1.903 0.003 2 642 54 53 ARG HG3 H 1.746 0.003 2 643 54 53 ARG C C 178.781 0.000 1 644 54 53 ARG CA C 57.899 0.021 1 645 54 53 ARG CB C 31.614 0.026 1 646 54 53 ARG CD C 44.350 0.001 1 647 54 53 ARG CG C 27.180 0.041 1 648 54 53 ARG N N 117.684 0.017 1 649 54 53 ARG NE N 83.996 0.003 1 650 55 54 ILE H H 7.649 0.002 1 651 55 54 ILE HA H 3.696 0.001 1 652 55 54 ILE HB H 1.982 0.001 1 653 55 54 ILE HD1 H 0.984 0.003 . 654 55 54 ILE HG12 H 1.749 0.002 2 655 55 54 ILE HG13 H 0.981 0.001 2 656 55 54 ILE HG2 H 1.095 0.004 . 657 55 54 ILE C C 176.685 0.000 1 658 55 54 ILE CA C 66.595 0.016 1 659 55 54 ILE CB C 37.830 0.029 1 660 55 54 ILE CD1 C 13.261 0.009 1 661 55 54 ILE CG1 C 29.436 0.023 1 662 55 54 ILE CG2 C 17.703 0.006 1 663 55 54 ILE N N 119.706 0.016 1 664 56 55 ALA H H 8.092 0.002 1 665 56 55 ALA HA H 4.191 0.002 1 666 56 55 ALA HB H 1.480 0.004 1 667 56 55 ALA C C 180.741 0.000 1 668 56 55 ALA CA C 55.459 0.056 1 669 56 55 ALA CB C 17.925 0.066 1 670 56 55 ALA N N 122.791 0.030 1 671 57 56 GLN H H 7.834 0.002 1 672 57 56 GLN HA H 3.986 0.003 1 673 57 56 GLN HB2 H 2.197 0.002 2 674 57 56 GLN HB3 H 2.085 0.001 2 675 57 56 GLN HE21 H 8.026 0.000 2 676 57 56 GLN HE22 H 6.860 0.000 2 677 57 56 GLN HG2 H 2.525 0.004 2 678 57 56 GLN HG3 H 2.456 0.005 2 679 57 56 GLN C C 176.673 0.000 1 680 57 56 GLN CA C 57.471 1.035 1 681 57 56 GLN CB C 28.667 0.039 1 682 57 56 GLN CG C 33.430 0.000 1 683 57 56 GLN N N 117.500 0.020 1 684 57 56 GLN NE2 N 115.571 0.002 1 685 58 57 PHE H H 7.974 0.002 1 686 58 57 PHE HA H 4.888 0.002 1 687 58 57 PHE HB2 H 3.435 0.002 2 688 58 57 PHE HB3 H 3.400 0.001 2 689 58 57 PHE HD1 H 7.095 0.002 3 690 58 57 PHE HD2 H 7.095 0.002 3 691 58 57 PHE HE1 H 6.578 0.003 3 692 58 57 PHE HE2 H 6.578 0.003 3 693 58 57 PHE HZ H 6.603 0.000 1 694 58 57 PHE C C 175.992 0.000 1 695 58 57 PHE CA C 58.211 0.004 1 696 58 57 PHE CB C 39.326 0.022 1 697 58 57 PHE CD1 C 131.716 0.024 . 698 58 57 PHE CD2 C 131.716 0.024 . 699 58 57 PHE CE1 C 129.834 0.044 . 700 58 57 PHE CE2 C 129.834 0.044 . 701 58 57 PHE CZ C 128.484 0.000 1 702 58 57 PHE N N 120.296 0.022 1 703 59 58 TYR H H 8.360 0.002 1 704 59 58 TYR HA H 3.341 0.004 1 705 59 58 TYR HB2 H 2.935 0.001 2 706 59 58 TYR HB3 H 2.731 0.003 2 707 59 58 TYR HD1 H 6.324 0.001 3 708 59 58 TYR HD2 H 6.324 0.001 3 709 59 58 TYR HE1 H 6.624 0.003 3 710 59 58 TYR HE2 H 6.624 0.003 3 711 59 58 TYR C C 177.976 0.000 1 712 59 58 TYR CA C 62.215 0.091 1 713 59 58 TYR CB C 37.814 0.022 1 714 59 58 TYR CD1 C 132.812 0.029 . 715 59 58 TYR CD2 C 132.812 0.029 . 716 59 58 TYR CE1 C 118.002 0.018 . 717 59 58 TYR CE2 C 118.002 0.018 . 718 59 58 TYR N N 118.266 0.017 1 719 60 59 THR H H 7.896 0.004 1 720 60 59 THR HA H 3.728 0.003 1 721 60 59 THR HB H 4.346 0.002 1 722 60 59 THR HG2 H 1.229 0.002 . 723 60 59 THR C C 175.942 0.000 1 724 60 59 THR CA C 66.987 0.107 1 725 60 59 THR CB C 68.644 0.062 1 726 60 59 THR CG2 C 21.964 0.007 1 727 60 59 THR N N 116.582 0.027 1 728 61 60 ASP H H 8.715 0.002 1 729 61 60 ASP HA H 4.356 0.001 1 730 61 60 ASP HB2 H 2.869 0.003 2 731 61 60 ASP HB3 H 2.499 0.002 2 732 61 60 ASP C C 178.811 0.000 1 733 61 60 ASP CA C 57.805 0.048 1 734 61 60 ASP CB C 40.340 0.057 1 735 61 60 ASP N N 122.777 0.025 1 736 62 61 LEU H H 8.076 0.001 1 737 62 61 LEU HA H 3.253 0.001 1 738 62 61 LEU HB2 H 0.595 0.003 2 739 62 61 LEU HB3 H -0.101 0.004 2 740 62 61 LEU HD1 H -0.768 0.002 2 741 62 61 LEU HD2 H -0.797 0.002 2 742 62 61 LEU HG H 0.351 0.002 1 743 62 61 LEU C C 177.552 0.000 1 744 62 61 LEU CA C 57.623 0.012 1 745 62 61 LEU CB C 40.960 0.045 1 746 62 61 LEU CD1 C 21.612 0.024 2 747 62 61 LEU CD2 C 23.678 0.014 2 748 62 61 LEU CG C 25.124 0.031 1 749 62 61 LEU N N 120.072 0.026 1 750 63 62 ASN H H 7.018 0.002 1 751 63 62 ASN HA H 4.453 0.002 1 752 63 62 ASN HB2 H 2.830 0.000 2 753 63 62 ASN HB3 H 2.594 0.001 2 754 63 62 ASN HD21 H 7.091 0.000 2 755 63 62 ASN HD22 H 5.373 0.000 2 756 63 62 ASN C C 176.779 0.000 1 757 63 62 ASN CA C 56.052 0.001 1 758 63 62 ASN CB C 44.349 6.768 1 759 63 62 ASN N N 112.417 0.004 1 760 63 62 ASN ND2 N 112.678 0.008 1 761 64 63 ILE H H 7.743 0.001 1 762 64 63 ILE HA H 4.388 0.002 1 763 64 63 ILE HB H 2.025 0.003 1 764 64 63 ILE HD1 H 0.834 0.003 . 765 64 63 ILE HG12 H 1.427 0.007 . 766 64 63 ILE HG13 H 1.427 0.007 . 767 64 63 ILE HG2 H 0.921 0.002 . 768 64 63 ILE C C 176.550 0.000 1 769 64 63 ILE CA C 61.752 0.004 1 770 64 63 ILE CB C 39.490 0.019 1 771 64 63 ILE CD1 C 13.584 0.003 1 772 64 63 ILE CG1 C 27.030 0.019 1 773 64 63 ILE CG2 C 17.492 0.015 1 774 64 63 ILE N N 113.809 0.010 1 775 65 64 ASP H H 8.020 0.002 1 776 65 64 ASP HA H 4.438 0.003 1 777 65 64 ASP HB2 H 3.136 0.000 2 778 65 64 ASP HB3 H 2.893 0.000 2 779 65 64 ASP CA C 56.309 0.020 1 780 65 64 ASP CB C 43.267 0.063 1 781 65 64 ASP N N 124.195 0.052 1 782 66 65 GLY H H 8.783 0.000 1 783 66 65 GLY HA2 H 4.186 0.000 2 784 66 65 GLY HA3 H 3.958 0.000 2 785 66 65 GLY C C 176.049 0.000 1 786 66 65 GLY CA C 46.093 0.000 1 787 66 65 GLY N N 110.323 0.000 1 788 67 66 ARG H H 9.066 0.002 1 789 67 66 ARG HA H 4.077 0.001 1 790 67 66 ARG HB2 H 1.692 0.001 2 791 67 66 ARG HB3 H 1.632 0.000 2 792 67 66 ARG HD2 H 2.984 0.003 2 793 67 66 ARG HD3 H 2.934 0.004 2 794 67 66 ARG HG2 H 1.691 0.000 2 795 67 66 ARG HG3 H 1.546 0.000 2 796 67 66 ARG C C 177.797 0.000 1 797 67 66 ARG CA C 57.841 0.044 1 798 67 66 ARG CB C 30.120 0.020 1 799 67 66 ARG CD C 41.946 0.000 1 800 67 66 ARG CG C 26.165 0.002 1 801 67 66 ARG N N 118.022 0.014 1 802 68 67 PHE H H 8.232 0.001 1 803 68 67 PHE HA H 5.101 0.002 1 804 68 67 PHE HB2 H 3.478 0.003 2 805 68 67 PHE HB3 H 3.297 0.003 2 806 68 67 PHE HD1 H 7.235 0.003 3 807 68 67 PHE HD2 H 7.235 0.003 3 808 68 67 PHE HE1 H 7.065 0.001 3 809 68 67 PHE HE2 H 7.065 0.001 3 810 68 67 PHE HZ H 7.488 0.015 1 811 68 67 PHE C C 174.089 0.000 1 812 68 67 PHE CA C 56.912 0.010 1 813 68 67 PHE CB C 41.553 0.024 1 814 68 67 PHE CD1 C 132.862 0.021 . 815 68 67 PHE CD2 C 132.862 0.021 . 816 68 67 PHE CE1 C 130.403 0.026 . 817 68 67 PHE CE2 C 130.403 0.026 . 818 68 67 PHE CZ C 131.051 0.006 1 819 68 67 PHE N N 119.054 0.052 1 820 69 68 LEU H H 8.712 0.001 1 821 69 68 LEU HA H 4.612 0.001 1 822 69 68 LEU HB2 H 1.253 0.004 2 823 69 68 LEU HB3 H 1.027 0.003 2 824 69 68 LEU HD1 H 0.757 0.001 2 825 69 68 LEU HD2 H 0.549 0.004 2 826 69 68 LEU HG H 1.092 0.003 1 827 69 68 LEU C C 172.966 0.000 1 828 69 68 LEU CA C 54.014 0.034 1 829 69 68 LEU CB C 46.641 0.077 1 830 69 68 LEU CD1 C 24.070 0.013 2 831 69 68 LEU CD2 C 25.927 0.019 2 832 69 68 LEU CG C 26.953 0.021 1 833 69 68 LEU N N 122.527 0.011 1 834 70 69 ALA H H 8.113 0.002 1 835 70 69 ALA HA H 3.551 0.003 1 836 70 69 ALA HB H 0.322 0.002 1 837 70 69 ALA C C 177.105 0.000 1 838 70 69 ALA CA C 50.882 0.008 1 839 70 69 ALA CB C 17.208 0.038 1 840 70 69 ALA N N 128.807 0.012 1 841 71 70 LEU H H 8.180 0.002 1 842 71 70 LEU HA H 4.221 0.003 1 843 71 70 LEU HB2 H 1.633 0.000 2 844 71 70 LEU HB3 H 1.421 0.003 2 845 71 70 LEU HD1 H 0.708 0.006 2 846 71 70 LEU HD2 H 0.474 0.002 2 847 71 70 LEU HG H 1.319 0.005 1 848 71 70 LEU C C 178.664 0.000 1 849 71 70 LEU CA C 54.431 0.023 1 850 71 70 LEU CB C 42.202 0.022 1 851 71 70 LEU CD1 C 24.687 0.018 2 852 71 70 LEU CD2 C 23.331 0.013 2 853 71 70 LEU CG C 28.133 0.006 1 854 71 70 LEU N N 125.523 0.032 1 855 72 71 SER H H 8.268 0.002 1 856 72 71 SER HA H 4.119 0.002 1 857 72 71 SER HB2 H 3.916 0.004 2 858 72 71 SER HB3 H 3.859 0.002 2 859 72 71 SER C C 174.035 0.000 1 860 72 71 SER CA C 60.015 0.050 1 861 72 71 SER CB C 63.289 0.035 1 862 72 71 SER N N 114.850 0.017 1 863 73 72 ASP H H 8.125 0.002 1 864 73 72 ASP HA H 4.439 0.003 1 865 73 72 ASP HB2 H 2.871 0.007 2 866 73 72 ASP HB3 H 2.575 0.006 2 867 73 72 ASP C C 176.012 0.000 1 868 73 72 ASP CA C 54.089 0.040 1 869 73 72 ASP CB C 39.529 0.037 1 870 73 72 ASP N N 119.733 0.038 1 871 74 73 GLN H H 8.166 0.002 1 872 74 73 GLN HA H 3.991 0.001 1 873 74 73 GLN HB2 H 2.435 0.005 2 874 74 73 GLN HB3 H 2.435 0.005 2 875 74 73 GLN HE21 H 7.506 0.000 2 876 74 73 GLN HE22 H 6.789 0.000 2 877 74 73 GLN HG2 H 2.335 0.001 2 878 74 73 GLN HG3 H 2.335 0.001 2 879 74 73 GLN C C 175.526 0.000 1 880 74 73 GLN CA C 57.293 0.001 1 881 74 73 GLN CB C 26.737 0.077 1 882 74 73 GLN CG C 34.514 0.016 1 883 74 73 GLN N N 110.862 0.004 1 884 74 73 GLN NE2 N 112.832 0.006 1 885 75 74 THR H H 7.224 0.001 1 886 75 74 THR HA H 4.638 0.002 1 887 75 74 THR HB H 3.881 0.005 1 888 75 74 THR HG2 H 1.064 0.005 . 889 75 74 THR C C 172.624 0.000 1 890 75 74 THR CA C 61.802 0.024 1 891 75 74 THR CB C 71.451 0.026 1 892 75 74 THR CG2 C 22.020 0.000 1 893 75 74 THR N N 110.291 0.016 1 894 76 75 TRP H H 8.588 0.001 1 895 76 75 TRP HA H 5.218 0.003 1 896 76 75 TRP HB2 H 3.323 0.001 2 897 76 75 TRP HB3 H 3.323 0.001 2 898 76 75 TRP HD1 H 7.181 0.003 1 899 76 75 TRP HE1 H 9.885 0.003 1 900 76 75 TRP HE3 H 7.347 0.002 1 901 76 75 TRP HH2 H 6.709 0.001 1 902 76 75 TRP HZ2 H 6.983 0.006 1 903 76 75 TRP HZ3 H 6.741 0.004 1 904 76 75 TRP C C 174.701 0.000 1 905 76 75 TRP CA C 57.036 0.086 1 906 76 75 TRP CB C 33.551 0.075 1 907 76 75 TRP CD1 C 124.337 0.002 1 908 76 75 TRP CE3 C 119.676 0.098 1 909 76 75 TRP CH2 C 124.451 0.029 1 910 76 75 TRP CZ2 C 113.898 0.009 1 911 76 75 TRP CZ3 C 122.334 0.018 1 912 76 75 TRP N N 121.650 0.027 1 913 76 75 TRP NE1 N 126.499 0.000 1 914 77 76 GLY H H 8.558 0.002 1 915 77 76 GLY HA2 H 3.821 0.005 2 916 77 76 GLY HA3 H 3.434 0.003 2 917 77 76 GLY C C 171.649 0.000 1 918 77 76 GLY CA C 44.290 0.053 1 919 77 76 GLY N N 104.321 0.007 1 920 78 77 LEU H H 4.067 0.004 1 921 78 77 LEU HA H 4.398 0.002 1 922 78 77 LEU HB2 H 0.754 0.002 2 923 78 77 LEU HB3 H -0.739 0.002 2 924 78 77 LEU HD1 H 0.481 0.003 2 925 78 77 LEU HD2 H 0.177 0.004 2 926 78 77 LEU HG H 0.352 0.002 1 927 78 77 LEU C C 176.837 0.000 1 928 78 77 LEU CA C 52.481 0.009 1 929 78 77 LEU CB C 40.134 0.025 1 930 78 77 LEU CD1 C 24.498 0.023 2 931 78 77 LEU CD2 C 23.974 0.013 2 932 78 77 LEU CG C 25.990 0.004 1 933 78 77 LEU N N 115.960 0.005 1 934 79 78 ARG H H 8.112 0.002 1 935 79 78 ARG HA H 3.793 0.001 1 936 79 78 ARG HB2 H 1.667 0.002 2 937 79 78 ARG HB3 H 1.463 0.001 2 938 79 78 ARG HD2 H 3.266 0.003 2 939 79 78 ARG HD3 H 3.156 0.005 2 940 79 78 ARG HE H 7.098 0.000 1 941 79 78 ARG HG2 H 1.626 0.002 2 942 79 78 ARG HG3 H 1.474 0.003 2 943 79 78 ARG C C 178.120 0.000 1 944 79 78 ARG CA C 59.164 0.029 1 945 79 78 ARG CB C 30.191 0.043 1 946 79 78 ARG CD C 43.173 0.019 1 947 79 78 ARG CG C 27.850 0.065 1 948 79 78 ARG N N 122.556 0.011 1 949 79 78 ARG NE N 83.672 0.012 1 950 80 79 SER H H 8.165 0.002 1 951 80 79 SER HA H 4.118 0.001 1 952 80 79 SER HB2 H 3.985 0.004 2 953 80 79 SER HB3 H 3.716 0.006 2 954 80 79 SER C C 175.474 0.000 1 955 80 79 SER CA C 59.880 0.012 1 956 80 79 SER CB C 62.472 0.026 1 957 80 79 SER N N 111.914 0.013 1 958 81 80 TRP H H 7.214 0.002 1 959 81 80 TRP HA H 4.576 0.000 1 960 81 80 TRP HB2 H 2.955 0.009 2 961 81 80 TRP HB3 H 2.538 0.003 2 962 81 80 TRP HD1 H 6.903 0.001 1 963 81 80 TRP HE1 H 10.458 0.015 1 964 81 80 TRP HE3 H 7.683 0.002 1 965 81 80 TRP HH2 H 7.218 0.001 1 966 81 80 TRP HZ2 H 7.575 0.006 1 967 81 80 TRP HZ3 H 6.742 0.001 1 968 81 80 TRP C C 175.829 0.000 1 969 81 80 TRP CA C 55.358 0.038 1 970 81 80 TRP CB C 28.685 0.051 1 971 81 80 TRP CD1 C 124.806 0.037 1 972 81 80 TRP CE3 C 120.372 0.062 1 973 81 80 TRP CH2 C 124.694 0.006 1 974 81 80 TRP CZ2 C 115.126 0.012 1 975 81 80 TRP CZ3 C 120.544 0.000 1 976 81 80 TRP N N 120.941 0.018 1 977 81 80 TRP NE1 N 129.723 0.000 1 978 82 81 TYR H H 7.613 0.001 1 979 82 81 TYR HA H 4.931 0.002 1 980 82 81 TYR HB2 H 3.024 0.001 2 981 82 81 TYR HB3 H 2.632 0.002 2 982 82 81 TYR HD1 H 7.119 0.006 3 983 82 81 TYR HD2 H 7.119 0.006 3 984 82 81 TYR HE1 H 6.791 0.000 3 985 82 81 TYR HE2 H 6.791 0.000 3 986 82 81 TYR CA C 55.411 0.013 1 987 82 81 TYR CB C 39.126 0.019 1 988 82 81 TYR CD1 C 134.472 0.015 . 989 82 81 TYR CD2 C 134.472 0.015 . 990 82 81 TYR CE1 C 118.208 0.014 . 991 82 81 TYR CE2 C 118.208 0.014 . 992 82 81 TYR N N 117.670 0.014 1 993 83 82 PRO HA H 4.416 0.002 1 994 83 82 PRO HB2 H 2.179 0.001 2 995 83 82 PRO HB3 H 1.836 0.006 2 996 83 82 PRO HD2 H 3.641 0.001 2 997 83 82 PRO HD3 H 3.641 0.001 2 998 83 82 PRO HG2 H 1.952 0.003 2 999 83 82 PRO HG3 H 1.870 0.001 2 1000 83 82 PRO C C 177.108 0.000 1 1001 83 82 PRO CA C 63.391 0.041 1 1002 83 82 PRO CB C 31.801 0.047 1 1003 83 82 PRO CD C 50.472 0.021 1 1004 83 82 PRO CG C 27.253 0.000 1 1005 84 83 TYR H H 8.269 0.002 1 1006 84 83 TYR HA H 4.558 0.001 1 1007 84 83 TYR HB2 H 3.090 0.001 2 1008 84 83 TYR HB3 H 2.934 0.003 2 1009 84 83 TYR HD1 H 7.114 0.002 3 1010 84 83 TYR HD2 H 7.114 0.002 3 1011 84 83 TYR HE1 H 6.771 0.012 3 1012 84 83 TYR HE2 H 6.771 0.012 3 1013 84 83 TYR C C 175.660 0.000 1 1014 84 83 TYR CA C 57.857 0.026 1 1015 84 83 TYR CB C 38.619 0.035 1 1016 84 83 TYR CD1 C 133.330 0.009 . 1017 84 83 TYR CD2 C 133.330 0.009 . 1018 84 83 TYR CE1 C 118.717 0.083 . 1019 84 83 TYR CE2 C 118.717 0.083 . 1020 84 83 TYR N N 120.399 0.056 1 1021 85 84 ASP H H 8.242 0.002 1 1022 85 84 ASP HA H 4.548 0.002 1 1023 85 84 ASP HB2 H 2.609 0.001 2 1024 85 84 ASP HB3 H 2.609 0.001 2 1025 85 84 ASP C C 175.839 0.000 1 1026 85 84 ASP CA C 54.496 0.059 1 1027 85 84 ASP CB C 41.055 0.055 1 1028 85 84 ASP N N 121.020 0.008 1 1029 86 85 GLN H H 8.102 0.002 1 1030 86 85 GLN HA H 4.257 0.004 1 1031 86 85 GLN HB2 H 2.095 0.004 2 1032 86 85 GLN HB3 H 1.960 0.003 2 1033 86 85 GLN HE21 H 7.561 0.000 2 1034 86 85 GLN HE22 H 6.761 0.000 2 1035 86 85 GLN HG2 H 2.326 0.002 2 1036 86 85 GLN HG3 H 2.283 0.001 2 1037 86 85 GLN C C 175.756 0.000 1 1038 86 85 GLN CA C 55.985 0.041 1 1039 86 85 GLN CB C 29.364 0.023 1 1040 86 85 GLN CG C 33.994 0.000 1 1041 86 85 GLN N N 119.880 0.015 1 1042 86 85 GLN NE2 N 112.560 0.028 1 1043 87 86 LEU H H 8.220 0.002 1 1044 87 86 LEU HA H 4.299 0.001 1 1045 87 86 LEU HB2 H 1.607 0.004 2 1046 87 86 LEU HB3 H 1.534 0.002 2 1047 87 86 LEU HD1 H 0.856 0.002 2 1048 87 86 LEU HD2 H 0.798 0.003 2 1049 87 86 LEU HG H 1.571 0.004 1 1050 87 86 LEU C C 177.181 0.000 1 1051 87 86 LEU CA C 55.267 0.016 1 1052 87 86 LEU CB C 42.365 0.023 1 1053 87 86 LEU CD1 C 24.941 0.006 2 1054 87 86 LEU CD2 C 23.417 0.044 2 1055 87 86 LEU CG C 26.982 0.007 1 1056 87 86 LEU N N 122.941 0.023 1 1057 88 87 ASP H H 8.270 0.001 1 1058 88 87 ASP HA H 4.565 0.003 1 1059 88 87 ASP HB2 H 2.691 0.009 2 1060 88 87 ASP HB3 H 2.691 0.009 2 1061 88 87 ASP C C 176.443 0.000 1 1062 88 87 ASP CA C 54.486 0.014 1 1063 88 87 ASP CB C 41.032 0.020 1 1064 88 87 ASP N N 121.223 0.025 1 1065 89 88 GLU H H 8.392 0.002 1 1066 89 88 GLU HA H 4.163 0.000 1 1067 89 88 GLU HB2 H 2.039 0.001 2 1068 89 88 GLU HB3 H 1.942 0.000 2 1069 89 88 GLU HG2 H 2.236 0.003 2 1070 89 88 GLU HG3 H 2.236 0.003 2 1071 89 88 GLU C C 177.185 0.000 1 1072 89 88 GLU CA C 57.516 0.012 1 1073 89 88 GLU CB C 30.183 0.025 1 1074 89 88 GLU CG C 36.369 0.018 1 1075 89 88 GLU N N 121.262 0.021 1 1076 90 89 GLU H H 8.439 0.001 1 1077 90 89 GLU HA H 4.176 0.005 1 1078 90 89 GLU HB2 H 2.019 0.001 2 1079 90 89 GLU HB3 H 2.019 0.001 2 1080 90 89 GLU HG2 H 2.249 0.007 2 1081 90 89 GLU HG3 H 2.249 0.007 2 1082 90 89 GLU C C 177.378 0.000 1 1083 90 89 GLU CA C 57.608 0.002 1 1084 90 89 GLU CB C 30.007 0.007 1 1085 90 89 GLU CG C 36.600 0.000 1 1086 90 89 GLU N N 120.588 0.027 1 1087 91 90 THR H H 8.044 0.002 1 1088 91 90 THR HA H 4.206 0.003 1 1089 91 90 THR HB H 4.202 0.007 1 1090 91 90 THR HG2 H 1.177 0.003 . 1091 91 90 THR C C 175.053 0.000 1 1092 91 90 THR CA C 62.911 0.059 1 1093 91 90 THR CB C 69.477 0.059 1 1094 91 90 THR CG2 C 21.734 0.017 1 1095 91 90 THR N N 114.166 0.018 1 1096 92 91 GLN H H 8.234 0.002 1 1097 92 91 GLN HA H 4.257 0.002 1 1098 92 91 GLN HB2 H 2.097 0.002 2 1099 92 91 GLN HB3 H 1.958 0.004 2 1100 92 91 GLN HE21 H 7.463 0.000 2 1101 92 91 GLN HE22 H 6.796 0.000 2 1102 92 91 GLN HG2 H 2.302 0.004 2 1103 92 91 GLN HG3 H 2.302 0.004 2 1104 92 91 GLN C C 176.258 0.000 1 1105 92 91 GLN CA C 56.360 0.038 1 1106 92 91 GLN CB C 28.709 0.092 1 1107 92 91 GLN CG C 33.851 0.004 1 1108 92 91 GLN N N 121.628 0.036 1 1109 92 91 GLN NE2 N 112.435 0.006 1 1110 93 92 LEU H H 8.065 0.002 1 1111 93 92 LEU HA H 4.198 0.001 1 1112 93 92 LEU HB2 H 1.569 0.000 2 1113 93 92 LEU HB3 H 1.472 0.001 2 1114 93 92 LEU HD1 H 0.859 0.001 2 1115 93 92 LEU HD2 H 0.805 0.001 2 1116 93 92 LEU HG H 1.575 0.000 1 1117 93 92 LEU C C 177.627 0.000 1 1118 93 92 LEU CA C 55.765 0.011 1 1119 93 92 LEU CB C 42.346 0.029 1 1120 93 92 LEU CD1 C 24.892 0.000 2 1121 93 92 LEU CD2 C 23.366 0.000 2 1122 93 92 LEU CG C 26.930 0.000 1 1123 93 92 LEU N N 121.990 0.019 1 1124 94 93 GLU H H 8.206 0.002 1 1125 94 93 GLU HA H 4.119 0.002 1 1126 94 93 GLU HB2 H 1.884 0.005 2 1127 94 93 GLU HB3 H 1.884 0.005 2 1128 94 93 GLU HG2 H 2.172 0.002 2 1129 94 93 GLU HG3 H 2.110 0.002 2 1130 94 93 GLU C C 176.502 0.000 1 1131 94 93 GLU CA C 56.981 0.022 1 1132 94 93 GLU CB C 30.065 0.037 1 1133 94 93 GLU CG C 36.083 0.000 1 1134 94 93 GLU N N 120.008 0.018 1 1135 95 94 HIS H H 8.189 0.002 1 1136 95 94 HIS HA H 4.745 0.001 1 1137 95 94 HIS HB2 H 3.057 0.002 2 1138 95 94 HIS HB3 H 2.994 0.001 2 1139 95 94 HIS HD2 H 6.983 0.004 1 1140 95 94 HIS HE1 H 8.058 0.001 1 1141 95 94 HIS C C 173.908 0.000 1 1142 95 94 HIS CA C 55.939 0.032 1 1143 95 94 HIS CB C 29.650 0.168 1 1144 95 94 HIS CD2 C 119.704 0.031 1 1145 95 94 HIS CE1 C 137.604 0.000 1 1146 95 94 HIS N N 118.737 0.058 1 1147 96 95 HIS H H 8.115 0.002 1 1148 96 95 HIS HA H 4.405 0.003 1 1149 96 95 HIS HB2 H 3.169 0.003 2 1150 96 95 HIS HB3 H 3.045 0.001 2 1151 96 95 HIS HD2 H 7.081 0.004 1 1152 96 95 HIS HE1 H 8.262 0.000 1 1153 96 95 HIS C C 176.162 0.000 1 1154 96 95 HIS CA C 57.265 0.011 1 1155 96 95 HIS CB C 30.208 0.074 1 1156 96 95 HIS CD2 C 120.304 0.031 1 1157 96 95 HIS CE1 C 136.646 0.000 1 1158 96 95 HIS N N 125.289 0.020 1 1159 97 96 HIS H H 8.787 0.003 1 1160 97 96 HIS HD2 H 7.087 0.002 1 1161 97 96 HIS HE1 H 8.140 0.000 1 1162 97 96 HIS CA C 57.140 0.000 1 1163 97 96 HIS CB C 30.191 0.000 1 1164 97 96 HIS CD2 C 119.816 0.049 1 1165 97 96 HIS CE1 C 137.422 0.000 1 1166 97 96 HIS N N 114.149 0.038 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D HNHA' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.153 _Mol_system_component_name N_delta _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 LYS H 3 LYS HA 4.3 . . . 2 3JHNHA 4 GLN H 4 GLN HA 4.9 . . . 3 3JHNHA 5 TYR H 5 TYR HA 6.1 . . . 4 3JHNHA 6 SER H 6 SER HA 7.1 . . . 5 3JHNHA 7 GLN H 7 GLN HA 6.5 . . . 6 3JHNHA 8 GLU H 8 GLU HA 3.2 . . . 7 3JHNHA 9 GLU H 9 GLU HA 4.3 . . . 8 3JHNHA 10 LEU H 10 LEU HA 5.7 . . . 9 3JHNHA 11 LYS H 11 LYS HA 3.9 . . . 10 3JHNHA 12 GLU H 12 GLU HA 4.2 . . . 11 3JHNHA 13 MET H 13 MET HA 8.6 . . . 12 3JHNHA 14 ALA H 14 ALA HA 6.5 . . . 13 3JHNHA 15 LEU H 15 LEU HA 4.7 . . . 14 3JHNHA 16 VAL H 16 VAL HA 3.0 . . . 15 3JHNHA 17 GLU H 17 GLU HA 3.1 . . . 16 3JHNHA 18 ILE H 18 ILE HA 7.6 . . . 17 3JHNHA 19 ALA H 19 ALA HA 6.1 . . . 18 3JHNHA 20 HIS H 20 HIS HA 3.1 . . . 19 3JHNHA 21 GLU H 21 GLU HA 2.8 . . . 20 3JHNHA 22 LEU H 22 LEU HA 5.7 . . . 21 3JHNHA 23 PHE H 23 PHE HA 4.5 . . . 22 3JHNHA 24 GLU H 24 GLU HA 4.3 . . . 23 3JHNHA 25 GLU H 25 GLU HA 4.5 . . . 24 3JHNHA 26 HIS H 26 HIS HA 6.5 . . . 25 3JHNHA 27 LYS H 27 LYS HA 6.7 . . . 26 3JHNHA 28 LYS H 28 LYS HA 5.7 . . . 27 3JHNHA 30 VAL H 30 VAL HA 7.7 . . . 28 3JHNHA 32 PHE H 32 PHE HA 8.9 . . . 29 3JHNHA 33 GLN H 33 GLN HA 2.0 . . . 30 3JHNHA 34 GLU H 34 GLU HA 3.3 . . . 31 3JHNHA 35 LEU H 35 LEU HA 7.7 . . . 32 3JHNHA 36 LEU H 36 LEU HA 4.3 . . . 33 3JHNHA 37 ASN H 37 ASN HA 3.8 . . . 34 3JHNHA 38 GLU H 38 GLU HA 3.9 . . . 35 3JHNHA 39 ILE H 39 ILE HA 4.6 . . . 36 3JHNHA 40 ALA H 40 ALA HA 3.4 . . . 37 3JHNHA 41 SER H 41 SER HA 3.1 . . . 38 3JHNHA 42 LEU H 42 LEU HA 4.1 . . . 39 3JHNHA 43 LEU H 43 LEU HA 4.7 . . . 40 3JHNHA 45 VAL H 45 VAL HA 5.4 . . . 41 3JHNHA 46 LYS H 46 LYS HA 9.4 . . . 42 3JHNHA 47 LYS H 47 LYS HA 4.2 . . . 43 3JHNHA 48 GLU H 48 GLU HA 2.0 . . . 44 3JHNHA 49 GLU H 49 GLU HA 3.4 . . . 45 3JHNHA 50 LEU H 50 LEU HA 7.2 . . . 46 3JHNHA 52 ASP H 52 ASP HA 6.6 . . . 47 3JHNHA 53 ARG H 53 ARG HA 5.0 . . . 48 3JHNHA 54 ILE H 54 ILE HA 6.5 . . . 49 3JHNHA 55 ALA H 55 ALA HA 4.4 . . . 50 3JHNHA 56 GLN H 56 GLN HA 4.0 . . . 51 3JHNHA 57 PHE H 57 PHE HA 3.8 . . . 52 3JHNHA 58 TYR H 58 TYR HA 4.3 . . . 53 3JHNHA 59 THR H 59 THR HA 3.6 . . . 54 3JHNHA 60 ASP H 60 ASP HA 3.6 . . . 55 3JHNHA 61 LEU H 61 LEU HA 3.2 . . . 56 3JHNHA 62 ASN H 62 ASN HA 3.2 . . . 57 3JHNHA 63 ILE H 63 ILE HA 6.2 . . . 58 3JHNHA 64 ASP H 64 ASP HA 8.4 . . . 59 3JHNHA 66 ARG H 66 ARG HA 4.6 . . . 60 3JHNHA 67 PHE H 67 PHE HA 6.5 . . . 61 3JHNHA 68 LEU H 68 LEU HA 9.6 . . . 62 3JHNHA 69 ALA H 69 ALA HA 6.6 . . . 63 3JHNHA 70 LEU H 70 LEU HA 7.5 . . . 64 3JHNHA 71 SER H 71 SER HA 8.2 . . . 65 3JHNHA 72 ASP H 72 ASP HA 4.0 . . . 66 3JHNHA 73 GLN H 73 GLN HA 3.9 . . . 67 3JHNHA 74 THR H 74 THR HA 7.6 . . . 68 3JHNHA 75 TRP H 75 TRP HA 8.9 . . . 69 3JHNHA 78 ARG H 78 ARG HA 8.3 . . . 70 3JHNHA 79 SER H 79 SER HA 2.5 . . . 71 3JHNHA 80 TRP H 80 TRP HA 3.6 . . . 72 3JHNHA 81 TYR H 81 TYR HA 5.8 . . . 73 3JHNHA 83 TYR H 83 TYR HA 9.6 . . . 74 3JHNHA 84 ASP H 84 ASP HA 6.3 . . . 75 3JHNHA 85 GLN H 85 GLN HA 6.7 . . . 76 3JHNHA 86 LEU H 86 LEU HA 6.8 . . . 77 3JHNHA 87 ASP H 87 ASP HA 7.2 . . . 78 3JHNHA 88 GLU H 88 GLU HA 6.4 . . . 79 3JHNHA 89 GLU H 89 GLU HA 5.8 . . . 80 3JHNHA 90 THR H 90 THR HA 5.7 . . . 81 3JHNHA 91 GLN H 91 GLN HA 6.5 . . . 82 3JHNHA 92 LEU H 92 LEU HA 5.9 . . . 83 3JHNHA 93 GLU H 93 GLU HA 6.8 . . . 84 3JHNHA 94 HIS H 94 HIS HA 6.0 . . . 85 3JHNHA 95 HIS H 95 HIS HA 6.4 . . . 86 3JHNHA 96 HIS H 96 HIS HA 7.8 . . . 87 3JHNHA 97 HIS H 97 HIS HA 6.2 . . . stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_2 $sample_2 $sample_2 $sample_2 $sample_1 $sample_1 $sample_1 $sample_1 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value DNH 6 SER N 6 SER H -21.105 $SPARKY ? ? . . DNH 7 GLN N 7 GLN H -4.379 $S3EPY ? ? . . DNH 8 GLU N 8 GLU H -5.474 $S3EPY ? ? . . DNH 9 GLU N 9 GLU H -21.410 $S3EPY ? ? . . DNH 11 LYS N 11 LYS H 7.541 $S3EPY ? ? . . DNH 12 GLU N 12 GLU H -8.697 $S3EPY ? ? . . DNH 14 ALA N 14 ALA H -12.955 $S3EPY ? ? . . DNH 15 LEU N 15 LEU H -6.751 $S3EPY ? ? . . DNH 16 VAL N 16 VAL H -15.570 $S3EPY ? ? . . DNH 17 GLU N 17 GLU H 21.469 $S3EPY ? ? . . DNH 18 ILE N 18 ILE H -4.866 $S3EPY ? ? . . DNH 19 ALA N 19 ALA H -12.407 $S3EPY ? ? . . DNH 20 HIS N 20 HIS H -0.304 $S3EPY ? ? . . DNH 21 GLU N 21 GLU H 9.306 $S3EPY ? ? . . DNH 23 PHE N 23 PHE H -15.691 $S3EPY ? ? . . DNH 24 GLU N 24 GLU H 5.580 $S3EPY ? ? . . DNH 26 HIS N 26 HIS H -17.577 $S3EPY ? ? . . DNH 28 LYS N 28 LYS H 30.106 $S3EPY ? ? . . DNH 30 VAL N 30 VAL H -28.950 $S3EPY ? ? . . DNH 32 PHE N 32 PHE H 23.720 $S3EPY ? ? . . DNH 33 GLN N 33 GLN H 22.442 $S3EPY ? ? . . DNH 34 GLU N 34 GLU H 32.357 $S3EPY ? ? . . DNH 36 LEU N 36 LEU H 20.679 $S3EPY ? ? . . DNH 38 GLU N 38 GLU H 31.383 $S3EPY ? ? . . DNH 41 SER N 41 SER H 34.971 $S3EPY ? ? . . DNH 42 LEU N 42 LEU H 25.605 $S3EPY ? ? . . DNH 45 VAL N 45 VAL H 30.593 $S3EPY ? ? . . DNH 47 LYS N 47 LYS H -19.584 $S3EPY ? ? . . DNH 48 GLU N 48 GLU H -22.868 $S3EPY ? ? . . DNH 49 GLU N 49 GLU H -17.881 $S3EPY ? ? . . DNH 51 GLY N 51 GLY H -13.623 $S3EPY ? ? . . DNH 52 ASP N 52 ASP H 23.416 $S3EPY ? ? . . DNH 53 ARG N 53 ARG H 1.885 $S3EPY ? ? . . DNH 58 TYR N 58 TYR H 13.989 $S3EPY ? ? . . DNH 60 ASP N 60 ASP H 19.037 $S3EPY ? ? . . DNH 69 ALA N 69 ALA H -19.280 $S3EPY ? ? . . DNH 70 LEU N 70 LEU H 24.632 $S3EPY ? ? . . DNH 73 GLN N 73 GLN H 0.430 $S3EPY ? ? . . DNH 74 THR N 74 THR H 32.782 $S3EPY ? ? . . DNH 76 GLY N 76 GLY H -14.961 $S3EPY ? ? . . DNH 77 LEU N 77 LEU H -21.774 $S3EPY ? ? . . DNC 5 TYR N 4 GLN C -11.459 $S3EPY ? ? . . DNC 7 GLN N 6 SER C 0.132 $S3EPY ? ? . . DNC 8 GLU N 7 GLN C 10.606 $S3EPY ? ? . . DNC 9 GLU N 8 GLU C 7.909 $S3EPY ? ? . . DNC 11 LYS N 10 LEU C 28.766 $S3EPY ? ? . . DNC 12 GLU N 11 LYS C -11.119 $S3EPY ? ? . . DNC 15 LEU N 14 ALA C -12.915 $S3EPY ? ? . . DNC 16 VAL N 15 LEU C -9.547 $S3EPY ? ? . . DNC 17 GLU N 16 VAL C 16.828 $S3EPY ? ? . . DNC 19 ALA N 18 ILE C 2.424 $S3EPY ? ? . . DNC 20 HIS N 19 ALA C -21.759 $S3EPY ? ? . . DNC 23 PHE N 22 LEU C 1.688 $S3EPY ? ? . . DNC 24 GLU N 23 PHE C -1.026 $S3EPY ? ? . . DNC 25 GLU N 24 GLU C 14.379 $S3EPY ? ? . . DNC 27 LYS N 26 HIS C -12.162 $S3EPY ? ? . . DNC 28 LYS N 27 LYS C -6.279 $S3EPY ? ? . . DNC 30 VAL N 29 PRO C 2.714 $S3EPY ? ? . . DNC 32 PHE N 31 PRO C -17.225 $S3EPY ? ? . . DNC 33 GLN N 32 PHE C -19.500 $S3EPY ? ? . . DNC 34 GLU N 33 GLN C 6.412 $S3EPY ? ? . . DNC 35 LEU N 34 GLU C -6.329 $S3EPY ? ? . . DNC 38 GLU N 37 ASN C 7.694 $S3EPY ? ? . . DNC 41 SER N 40 ALA C -6.453 $S3EPY ? ? . . DNC 42 LEU N 41 SER C -3.822 $S3EPY ? ? . . DNC 44 GLY N 43 LEU C -23.902 $S3EPY ? ? . . DNC 48 GLU N 47 LYS C -2.275 $S3EPY ? ? . . DNC 49 GLU N 48 GLU C 3.301 $S3EPY ? ? . . DNC 51 GLY N 50 LEU C -10.979 $S3EPY ? ? . . DNC 53 ARG N 52 ASP C -6.337 $S3EPY ? ? . . DNC 54 ILE N 53 ARG C -12.278 $S3EPY ? ? . . DNC 57 PHE N 56 GLN C -21.089 $S3EPY ? ? . . DNC 58 TYR N 57 PHE C -6.834 $S3EPY ? ? . . DNC 69 ALA N 68 LEU C -8.836 $S3EPY ? ? . . DNC 70 LEU N 69 ALA C -28.857 $S3EPY ? ? . . DNC 73 GLN N 72 ASP C -18.052 $S3EPY ? ? . . DNC 74 THR N 73 GLN C -1.456 $S3EPY ? ? . . DNC 75 TRP N 74 THR C 7.661 $S3EPY ? ? . . DNC 76 GLY N 75 TRP C -10.193 $S3EPY ? ? . . DNC 77 LEU N 76 GLY C -2.548 $S3EPY ? ? . . DHC 7 GLN H 6 SER C -0.716 $S3EPY ? ? . . DHC 8 GLU H 7 GLN C 10.250 $S3EPY ? ? . . DHC 9 GLU H 8 GLU C -7.102 $S3EPY ? ? . . DHC 11 LYS H 10 LEU C 30.103 $S3EPY ? ? . . DHC 12 GLU H 11 LYS C -6.935 $S3EPY ? ? . . DHC 15 LEU H 14 ALA C -10.548 $S3EPY ? ? . . DHC 16 VAL H 15 LEU C -23.785 $S3EPY ? ? . . DHC 17 GLU H 16 VAL C 26.285 $S3EPY ? ? . . DHC 20 HIS H 19 ALA C -20.864 $S3EPY ? ? . . DHC 23 PHE H 22 LEU C -25.491 $S3EPY ? ? . . DHC 24 GLU H 23 PHE C 4.572 $S3EPY ? ? . . DHC 25 GLU H 24 GLU C 14.664 $S3EPY ? ? . . DHC 27 LYS H 26 HIS C -21.692 $S3EPY ? ? . . DHC 30 VAL H 29 PRO C -12.887 $S3EPY ? ? . . DHC 32 PHE H 31 PRO C -8.176 $S3EPY ? ? . . DHC 33 GLN H 32 PHE C -5.077 $S3EPY ? ? . . DHC 35 LEU H 34 GLU C 8.780 $S3EPY ? ? . . DHC 38 GLU H 37 ASN C 27.392 $S3EPY ? ? . . DHC 41 SER H 40 ALA C 20.225 $S3EPY ? ? . . DHC 42 LEU H 41 SER C 13.733 $S3EPY ? ? . . DHC 44 GLY H 43 LEU C -4.683 $S3EPY ? ? . . DHC 47 LYS H 46 LYS C 13.029 $S3EPY ? ? . . DHC 48 GLU H 47 LYS C -11.423 $S3EPY ? ? . . DHC 49 GLU H 48 GLU C -8.191 $S3EPY ? ? . . DHC 51 GLY H 50 LEU C -12.412 $S3EPY ? ? . . DHC 53 ARG H 52 ASP C -2.751 $S3EPY ? ? . . DHC 54 ILE H 53 ARG C -11.956 $S3EPY ? ? . . DHC 57 PHE H 56 GLN C -8.659 $S3EPY ? ? . . DHC 58 TYR H 57 PHE C -10.303 $S3EPY ? ? . . DHC 63 ILE H 62 ASN C 28.484 $S3EPY ? ? . . DHC 69 ALA H 68 LEU C -9.763 $S3EPY ? ? . . DHC 70 LEU H 69 ALA C -13.895 $S3EPY ? ? . . DHC 74 THR H 73 GLN C 17.157 $S3EPY ? ? . . DHC 75 TRP H 74 THR C 22.070 $S3EPY ? ? . . DHC 76 GLY H 75 TRP C -14.642 $S3EPY ? ? . . DHC 77 LEU H 76 GLY C -8.253 $S3EPY ? ? . . DHC 86 LEU H 85 GLN C -3.933 $S3EPY ? ? . . DHC 87 ASP H 86 LEU C -0.809 $S3EPY ? ? . . DCC 6 SER CA 6 SER C -14.474 $S3EPY ? ? . . DCC 8 GLU CA 8 GLU C 8.532 $S3EPY ? ? . . DCC 13 MET CA 13 MET C 1.336 $S3EPY ? ? . . DCC 14 ALA CA 14 ALA C -14.776 $S3EPY ? ? . . DCC 18 ILE CA 18 ILE C 27.532 $S3EPY ? ? . . DCC 19 ALA CA 19 ALA C 9.202 $S3EPY ? ? . . DCC 23 PHE CA 23 PHE C -8.678 $S3EPY ? ? . . DCC 32 PHE CA 32 PHE C 23.742 $S3EPY ? ? . . DCC 40 ALA CA 40 ALA C 7.675 $S3EPY ? ? . . DCC 45 VAL CA 45 VAL C 8.799 $S3EPY ? ? . . DCC 50 LEU CA 50 LEU C -15.124 $S3EPY ? ? . . DCC 51 GLY CA 51 GLY C -2.585 $S3EPY ? ? . . DCC 52 ASP CA 52 ASP C 0.766 $S3EPY ? ? . . DCC 55 ALA CA 55 ALA C -19.710 $S3EPY ? ? . . DCC 58 TYR CA 58 TYR C -15.507 $S3EPY ? ? . . DCC 59 THR CA 59 THR C -11.541 $S3EPY ? ? . . DCC 72 ASP CA 72 ASP C 39.763 $S3EPY ? ? . . DCC 73 GLN CA 73 GLN C 3.185 $S3EPY ? ? . . DCC 74 THR CA 74 THR C -29.180 $S3EPY ? ? . . DCC 75 TRP CA 75 TRP C -14.801 $S3EPY ? ? . . DCC 83 TYR CA 83 TYR C 11.228 $S3EPY ? ? . . DCC 84 ASP CA 84 ASP C -6.360 $S3EPY ? ? . . DCH 2 ILE CA 2 ILE HA -20.924 $S3EPY ? ? . . DCH 8 GLU CA 8 GLU HA -5.978 $S3EPY ? ? . . DCH 10 LEU CA 10 LEU HA 9.266 $S3EPY ? ? . . DCH 14 ALA CA 14 ALA HA 4.783 $S3EPY ? ? . . DCH 15 LEU CA 15 LEU HA 2.092 $S3EPY ? ? . . DCH 16 VAL CA 16 VAL HA -10.163 $S3EPY ? ? . . DCH 18 ILE CA 18 ILE HA -4.484 $S3EPY ? ? . . DCH 27 LYS CA 27 LYS HA -0.897 $S3EPY ? ? . . DCH 29 PRO CA 29 PRO HA -23.615 $S3EPY ? ? . . DCH 30 VAL CA 30 VAL HA -21.223 $S3EPY ? ? . . DCH 31 PRO CA 31 PRO HA 17.936 $S3EPY ? ? . . DCH 36 LEU CA 36 LEU HA -17.337 $S3EPY ? ? . . DCH 39 ILE CA 39 ILE HA -14.946 $S3EPY ? ? . . DCH 40 ALA CA 40 ALA HA -8.968 $S3EPY ? ? . . DCH 41 SER CA 41 SER HA 25.707 $S3EPY ? ? . . DCH 47 LYS CA 47 LYS HA -15.544 $S3EPY ? ? . . DCH 54 ILE CA 54 ILE HA -12.853 $S3EPY ? ? . . DCH 59 THR CA 59 THR HA 33.479 $S3EPY ? ? . . DCH 61 LEU CA 61 LEU HA -12.555 $S3EPY ? ? . . DCH 63 ILE CA 63 ILE HA 40.055 $S3EPY ? ? . . DCH 67 PHE CA 67 PHE HA -23.615 $S3EPY ? ? . . DCH 75 TRP CA 75 TRP HA 4.484 $S3EPY ? ? . . DCH 82 PRO CA 82 PRO HA -2.092 $S3EPY ? ? . . DCH 83 TYR CA 83 TYR HA 1.196 $S3EPY ? ? . . DCH 84 ASP CA 84 ASP HA -1.196 $S3EPY ? ? . . DCH 87 ASP CA 87 ASP HA 5.680 $S3EPY ? ? . . DCH 90 THR CA 90 THR HA 3.288 $S3EPY ? ? . . DCH 93 GLU CA 93 GLU HA 2.989 $S3EPY ? ? . . DCH 95 HIS CA 95 HIS HA -1.794 $S3EPY ? ? . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.153 _Text_data_format . _Text_data . save_ save_RDC_list_2 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_3 $sample_3 $sample_3 $sample_3 $sample_1 $sample_1 $sample_1 $sample_1 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value DNH 6 SER N 6 SER H -8.560 $SPARKY ? ? . . DNH 7 GLN N 7 GLN H -0.056 $S3EPY ? ? . . DNH 8 GLU N 8 GLU H -6.249 $S3EPY ? ? . . DNH 12 GLU N 12 GLU H -7.306 $S3EPY ? ? . . DNH 14 ALA N 14 ALA H -4.237 $S3EPY ? ? . . DNH 15 LEU N 15 LEU H -2.538 $S3EPY ? ? . . DNH 16 VAL N 16 VAL H -7.731 $S3EPY ? ? . . DNH 17 GLU N 17 GLU H 12.601 $S3EPY ? ? . . DNH 18 ILE N 18 ILE H -3.966 $S3EPY ? ? . . DNH 19 ALA N 19 ALA H -6.662 $S3EPY ? ? . . DNH 20 HIS N 20 HIS H -2.841 $S3EPY ? ? . . DNH 21 GLU N 21 GLU H 5.066 $S3EPY ? ? . . DNH 23 PHE N 23 PHE H -8.460 $S3EPY ? ? . . DNH 26 HIS N 26 HIS H -8.799 $S3EPY ? ? . . DNH 27 LYS N 27 LYS H -5.949 $S3EPY ? ? . . DNH 28 LYS N 28 LYS H 14.021 $S3EPY ? ? . . DNH 30 VAL N 30 VAL H -11.101 $S3EPY ? ? . . DNH 32 PHE N 32 PHE H 8.063 $S3EPY ? ? . . DNH 33 GLN N 33 GLN H 5.916 $S3EPY ? ? . . DNH 35 LEU N 35 LEU H 7.417 $S3EPY ? ? . . DNH 36 LEU N 36 LEU H 3.931 $S3EPY ? ? . . DNH 38 GLU N 38 GLU H 15.464 $S3EPY ? ? . . DNH 41 SER N 41 SER H 15.111 $S3EPY ? ? . . DNH 42 LEU N 42 LEU H 11.133 $S3EPY ? ? . . DNH 47 LYS N 47 LYS H -10.184 $S3EPY ? ? . . DNH 48 GLU N 48 GLU H -8.210 $S3EPY ? ? . . DNH 49 GLU N 49 GLU H -9.016 $S3EPY ? ? . . DNH 50 LEU N 50 LEU H -7.402 $S3EPY ? ? . . DNH 52 ASP N 52 ASP H 15.063 $S3EPY ? ? . . DNH 53 ARG N 53 ARG H 8.051 $S3EPY ? ? . . DNH 57 PHE N 57 PHE H 13.580 $S3EPY ? ? . . DNH 58 TYR N 58 TYR H 13.363 $S3EPY ? ? . . DNH 64 ASP N 64 ASP H -2.120 $S3EPY ? ? . . DNH 69 ALA N 69 ALA H -6.554 $S3EPY ? ? . . DNH 70 LEU N 70 LEU H 17.412 $S3EPY ? ? . . DNH 71 SER N 71 SER H 9.101 $S3EPY ? ? . . DNH 75 TRP N 75 TRP H 7.584 $S3EPY ? ? . . DNH 76 GLY N 76 GLY H -6.841 $S3EPY ? ? . . DNH 86 LEU N 86 LEU H -1.176 $S3EPY ? ? . . DNH 88 GLU N 88 GLU H -0.170 $S3EPY ? ? . . DNH 90 THR N 90 THR H -0.700 $S3EPY ? ? . . DNH 92 LEU N 92 LEU H -1.225 $S3EPY ? ? . . DNC 5 TYR N 4 GLN C -7.562 $S3EPY ? ? . . DNC 7 GLN N 6 SER C 6.610 $S3EPY ? ? . . DNC 8 GLU N 7 GLN C -2.019 $S3EPY ? ? . . DNC 9 GLU N 8 GLU C 6.172 $S3EPY ? ? . . DNC 12 GLU N 11 LYS C -4.013 $S3EPY ? ? . . DNC 14 ALA N 13 MET C 8.894 $S3EPY ? ? . . DNC 15 LEU N 14 ALA C -8.381 $S3EPY ? ? . . DNC 16 VAL N 15 LEU C 0.174 $S3EPY ? ? . . DNC 17 GLU N 16 VAL C 1.406 $S3EPY ? ? . . DNC 18 ILE N 17 GLU C 7.669 $S3EPY ? ? . . DNC 19 ALA N 18 ILE C -3.293 $S3EPY ? ? . . DNC 20 HIS N 19 ALA C -8.282 $S3EPY ? ? . . DNC 23 PHE N 22 LEU C 2.283 $S3EPY ? ? . . DNC 24 GLU N 23 PHE C -8.406 $S3EPY ? ? . . DNC 25 GLU N 24 GLU C 11.748 $S3EPY ? ? . . DNC 27 LYS N 26 HIS C -0.405 $S3EPY ? ? . . DNC 28 LYS N 27 LYS C -1.779 $S3EPY ? ? . . DNC 30 VAL N 29 PRO C 0.786 $S3EPY ? ? . . DNC 32 PHE N 31 PRO C -11.847 $S3EPY ? ? . . DNC 33 GLN N 32 PHE C -10.615 $S3EPY ? ? . . DNC 34 GLU N 33 GLN C 4.319 $S3EPY ? ? . . DNC 38 GLU N 37 ASN C 10.036 $S3EPY ? ? . . DNC 41 SER N 40 ALA C -3.516 $S3EPY ? ? . . DNC 42 LEU N 41 SER C 4.674 $S3EPY ? ? . . DNC 44 GLY N 43 LEU C -12.567 $S3EPY ? ? . . DNC 48 GLU N 47 LYS C 4.104 $S3EPY ? ? . . DNC 49 GLU N 48 GLU C -4.021 $S3EPY ? ? . . DNC 50 LEU N 49 GLU C 16.530 $S3EPY ? ? . . DNC 51 GLY N 50 LEU C -6.329 $S3EPY ? ? . . DNC 52 ASP N 51 GLY C -6.048 $S3EPY ? ? . . DNC 53 ARG N 52 ASP C -5.775 $S3EPY ? ? . . DNC 57 PHE N 56 GLN C -8.207 $S3EPY ? ? . . DNC 58 TYR N 57 PHE C -10.433 $S3EPY ? ? . . DNC 64 ASP N 63 ILE C -4.401 $S3EPY ? ? . . DNC 66 ARG N 65 GLY C 9.804 $S3EPY ? ? . . DNC 69 ALA N 68 LEU C -7.901 $S3EPY ? ? . . DNC 70 LEU N 69 ALA C -12.178 $S3EPY ? ? . . DNC 74 THR N 73 GLN C 2.019 $S3EPY ? ? . . DNC 75 TRP N 74 THR C -0.993 $S3EPY ? ? . . DNC 76 GLY N 75 TRP C 2.523 $S3EPY ? ? . . DNC 77 LEU N 76 GLY C -6.346 $S3EPY ? ? . . DNC 79 SER N 78 ARG C -0.753 $S3EPY ? ? . . DNC 80 TRP N 79 SER C -7.322 $S3EPY ? ? . . DNC 92 LEU N 91 GLN C -1.051 $S3EPY ? ? . . DCC 2 ILE H 1 GLY C -5.034 $S3EPY ? ? . . DCC 5 TYR H 4 GLN C -5.421 $S3EPY ? ? . . DCC 6 SER H 5 TYR C -1.613 $S3EPY ? ? . . DCC 7 GLN H 6 SER C 7.437 $S3EPY ? ? . . DCC 8 GLU H 7 GLN C -0.226 $S3EPY ? ? . . DCC 9 GLU H 8 GLU C -4.702 $S3EPY ? ? . . DCC 12 GLU H 11 LYS C -5.338 $S3EPY ? ? . . DCC 13 MET H 12 GLU C -7.245 $S3EPY ? ? . . DCC 14 ALA H 13 MET C 8.945 $S3EPY ? ? . . DCC 15 LEU H 14 ALA C -6.622 $S3EPY ? ? . . DCC 16 VAL H 15 LEU C -8.824 $S3EPY ? ? . . DCC 17 GLU H 16 VAL C 9.534 $S3EPY ? ? . . DCC 18 ILE H 17 GLU C 4.398 $S3EPY ? ? . . DCC 20 HIS H 19 ALA C -9.233 $S3EPY ? ? . . DCC 24 GLU H 23 PHE C -4.302 $S3EPY ? ? . . DCC 25 GLU H 24 GLU C 12.117 $S3EPY ? ? . . DCC 26 HIS H 25 GLU C -9.621 $S3EPY ? ? . . DCC 28 LYS H 27 LYS C 8.954 $S3EPY ? ? . . DCC 30 VAL H 29 PRO C -7.422 $S3EPY ? ? . . DCC 32 PHE H 31 PRO C -6.014 $S3EPY ? ? . . DCC 33 GLN H 32 PHE C -7.515 $S3EPY ? ? . . DCC 34 GLU H 33 GLN C 16.162 $S3EPY ? ? . . DCC 35 LEU H 34 GLU C 8.830 $S3EPY ? ? . . DCC 36 LEU H 35 LEU C -5.269 $S3EPY ? ? . . DCC 38 GLU H 37 ASN C 18.938 $S3EPY ? ? . . DCC 41 SER H 40 ALA C 5.601 $S3EPY ? ? . . DCC 42 LEU H 41 SER C 13.479 $S3EPY ? ? . . DCC 44 GLY H 43 LEU C -4.144 $S3EPY ? ? . . DCC 47 LYS H 46 LYS C 3.393 $S3EPY ? ? . . DCC 48 GLU H 47 LYS C 1.706 $S3EPY ? ? . . DCC 49 GLU H 48 GLU C -7.338 $S3EPY ? ? . . DCC 52 ASP H 51 GLY C 0.651 $S3EPY ? ? . . DCC 53 ARG H 52 ASP C -1.830 $S3EPY ? ? . . DCC 54 ILE H 53 ARG C -2.013 $S3EPY ? ? . . DCC 57 PHE H 56 GLN C 3.309 $S3EPY ? ? . . DCC 58 TYR H 57 PHE C -3.232 $S3EPY ? ? . . DCC 66 ARG H 65 GLY C 17.058 $S3EPY ? ? . . DCC 69 ALA H 68 LEU C -7.316 $S3EPY ? ? . . DCC 70 LEU H 69 ALA C -1.895 $S3EPY ? ? . . DCC 76 GLY H 75 TRP C 0.813 $S3EPY ? ? . . DCC 77 LEU H 76 GLY C -7.093 $S3EPY ? ? . . DCC 79 SER H 78 ARG C 9.736 $S3EPY ? ? . . DCC 86 LEU H 85 GLN C -4.457 $S3EPY ? ? . . DCC 87 ASP H 86 LEU C -1.027 $S3EPY ? ? . . DCC 1 GLY CA 1 GLY C 14.393 $S3EPY ? ? . . DCC 4 GLN CA 4 GLN C 3.966 $S3EPY ? ? . . DCC 7 GLN CA 7 GLN C -12.715 $S3EPY ? ? . . DCC 11 LYS CA 11 LYS C -13.325 $S3EPY ? ? . . DCC 13 MET CA 13 MET C -7.363 $S3EPY ? ? . . DCC 14 ALA CA 14 ALA C -11.450 $S3EPY ? ? . . DCC 16 VAL CA 16 VAL C -9.112 $S3EPY ? ? . . DCC 18 ILE CA 18 ILE C 8.996 $S3EPY ? ? . . DCC 19 ALA CA 19 ALA C 9.737 $S3EPY ? ? . . DCC 25 GLU CA 25 GLU C -6.128 $S3EPY ? ? . . DCC 27 LYS CA 27 LYS C -3.639 $S3EPY ? ? . . DCC 31 PRO CA 31 PRO C 6.955 $S3EPY ? ? . . DCC 33 GLN CA 33 GLN C -8.663 $S3EPY ? ? . . DCC 37 ASN CA 37 ASN C -10.523 $S3EPY ? ? . . DCC 38 GLU CA 38 GLU C -4.984 $S3EPY ? ? . . DCC 44 GLY CA 44 GLY C -8.517 $S3EPY ? ? . . DCC 47 LYS CA 47 LYS C -10.009 $S3EPY ? ? . . DCC 50 LEU CA 50 LEU C -11.934 $S3EPY ? ? . . DCC 51 GLY CA 51 GLY C 3.830 $S3EPY ? ? . . DCC 52 ASP CA 52 ASP C 5.478 $S3EPY ? ? . . DCC 54 ILE CA 54 ILE C 9.051 $S3EPY ? ? . . DCC 58 TYR CA 58 TYR C -0.963 $S3EPY ? ? . . DCC 70 LEU CA 70 LEU C -5.287 $S3EPY ? ? . . DCC 71 SER CA 71 SER C 1.371 $S3EPY ? ? . . DCC 73 GLN CA 73 GLN C -5.271 $S3EPY ? ? . . DCC 82 PRO CA 82 PRO C 1.169 $S3EPY ? ? . . DCC 84 ASP CA 84 ASP C -1.965 $S3EPY ? ? . . DCC 87 ASP CA 87 ASP C -0.086 $S3EPY ? ? . . DCC 88 GLU CA 88 GLU C 2.676 $S3EPY ? ? . . DCC 93 GLU CA 93 GLU C 0.338 $S3EPY ? ? . . DCH 2 ILE CA 2 ILE HA -8.967 $S3EPY ? ? . . DCH 14 ALA CA 14 ALA HA 4.484 $S3EPY ? ? . . DCH 15 LEU CA 15 LEU HA -5.680 $S3EPY ? ? . . DCH 16 VAL CA 16 VAL HA -6.875 $S3EPY ? ? . . DCH 29 PRO CA 29 PRO HA -11.957 $S3EPY ? ? . . DCH 30 VAL CA 30 VAL HA -11.957 $S3EPY ? ? . . DCH 31 PRO CA 31 PRO HA 6.577 $S3EPY ? ? . . DCH 36 LEU CA 36 LEU HA -13.153 $S3EPY ? ? . . DCH 39 ILE CA 39 ILE HA -8.370 $S3EPY ? ? . . DCH 41 SER CA 41 SER HA 17.337 $S3EPY ? ? . . DCH 47 LYS CA 47 LYS HA -5.680 $S3EPY ? ? . . DCH 61 LEU CA 61 LEU HA -10.462 $S3EPY ? ? . . DCH 67 PHE CA 67 PHE HA -8.370 $S3EPY ? ? . . DCH 69 ALA CA 69 ALA HA -2.691 $S3EPY ? ? . . DCH 75 TRP CA 75 TRP HA 3.587 $S3EPY ? ? . . DCH 82 PRO CA 82 PRO HA -6.278 $S3EPY ? ? . . DCH 90 THR CA 90 THR HA -2.092 $S3EPY ? ? . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.153 _Text_data_format . _Text_data . save_