data_17271 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Co-ordinates and 1H, 13C and 15N chemical shift assignments for the complex of GPS2 53-90 and SMRT 167-207 ; _BMRB_accession_number 17271 _BMRB_flat_file_name bmr17271.str _Entry_type original _Submission_date 2010-11-01 _Accession_date 2010-11-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'GPS2/SMRT complex' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oberoi Jasmeen . . 2 Yang Ji-Chun . . 3 Neuhaus David . . 4 Schwabe John W.R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 490 "13C chemical shifts" 232 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-02-04 update BMRB 'update entry citation' 2011-01-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for the assembly of the SMRT/NCoR core transcriptional repression machinery.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21240272 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oberoi Jasmeen . . 2 Fairall Louise . . 3 Watson Peter J. . 4 Yang Ji-Chun . . 5 Czimmerer Zsolt . . 6 Kampmann Thorsten . . 7 Goult Benjamin T. . 8 Greenwood Jacquie A. . 9 Gooch John T. . 10 Kallenberger Bettina C. . 11 Nagy Laszlo . . 12 Neuhaus David . . 13 Schwabe John W.R. . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full 'Nature structural & molecular biology' _Journal_volume 18 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 177 _Page_last 184 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'complex of GPS2 53-90 and SMRT 167-207' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GPS2_53-90 $GPS2_53-90 SMRT_167-207 $SMRT_167-207 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GPS2_53-90 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GPS2_53-90 _Molecular_mass 4692.534 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 38 _Mol_residue_sequence ; KKEMEERMSLEETKEQILKL EEKLLALQEEKHQLFLQL ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 LYS 3 GLU 4 MET 5 GLU 6 GLU 7 ARG 8 MET 9 SER 10 LEU 11 GLU 12 GLU 13 THR 14 LYS 15 GLU 16 GLN 17 ILE 18 LEU 19 LYS 20 LEU 21 GLU 22 GLU 23 LYS 24 LEU 25 LEU 26 ALA 27 LEU 28 GLN 29 GLU 30 GLU 31 LYS 32 HIS 33 GLN 34 LEU 35 PHE 36 LEU 37 GLN 38 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 PDB 2L5G "Co-Ordinates And 1h, 13c And 15n Chemical Shift Assignments For The Complex Of Gps2 53-90 And Smrt 167-207" 100.00 38 100.00 100.00 8.76e-13 DBJ BAG63313 "unnamed protein product [Homo sapiens]" 100.00 303 100.00 100.00 3.21e-13 EMBL CAB59255 "hypothetical protein [Homo sapiens]" 100.00 327 100.00 100.00 4.09e-13 EMBL CAG46524 "GPS2 [Homo sapiens]" 100.00 327 100.00 100.00 4.09e-13 EMBL CAG46550 "GPS2 [Homo sapiens]" 100.00 327 100.00 100.00 4.09e-13 GB AAB60432 "Gps2 [Homo sapiens]" 100.00 327 100.00 100.00 4.09e-13 GB AAH13652 "G protein pathway suppressor 2 [Homo sapiens]" 100.00 327 100.00 100.00 4.09e-13 GB AAI03902 "G protein pathway suppressor 2 [Homo sapiens]" 100.00 327 100.00 100.00 4.09e-13 GB AAI03903 "GPS2 protein [Homo sapiens]" 100.00 129 100.00 100.00 7.28e-13 GB AAI03904 "G protein pathway suppressor 2 [Homo sapiens]" 100.00 327 100.00 100.00 4.09e-13 REF NP_001069242 "G protein pathway suppressor 2 [Bos taurus]" 100.00 327 97.37 100.00 1.11e-12 REF NP_004480 "G protein pathway suppressor 2 [Homo sapiens]" 100.00 327 100.00 100.00 4.09e-13 REF XP_001365129 "PREDICTED: G protein pathway suppressor 2 isoform X1 [Monodelphis domestica]" 100.00 325 97.37 100.00 1.24e-12 REF XP_002718857 "PREDICTED: G protein pathway suppressor 2 isoform X2 [Oryctolagus cuniculus]" 100.00 327 97.37 100.00 1.13e-12 REF XP_002748019 "PREDICTED: G protein pathway suppressor 2 isoform X2 [Callithrix jacchus]" 100.00 327 97.37 100.00 1.09e-12 SP Q13227 "RecName: Full=G protein pathway suppressor 2; Short=GPS-2" 100.00 327 100.00 100.00 4.09e-13 TPG DAA18863 "TPA: G protein pathway suppressor 2 [Bos taurus]" 100.00 327 97.37 100.00 1.11e-12 stop_ save_ save_SMRT_167-207 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SMRT_167-207 _Molecular_mass 4948.712 _Mol_thiol_state 'not present' _Details . _Residue_count 42 _Mol_residue_sequence ; GLSKEELIQNMDRVDREITM VEQQISKLKKKQQQLEEEAA KP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 SER 4 LYS 5 GLU 6 GLU 7 LEU 8 ILE 9 GLN 10 ASN 11 MET 12 ASP 13 ARG 14 VAL 15 ASP 16 ARG 17 GLU 18 ILE 19 THR 20 MET 21 VAL 22 GLU 23 GLN 24 GLN 25 ILE 26 SER 27 LYS 28 LEU 29 LYS 30 LYS 31 LYS 32 GLN 33 GLN 34 GLN 35 LEU 36 GLU 37 GLU 38 GLU 39 ALA 40 ALA 41 LYS 42 PRO 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 PDB 2L5G "Co-Ordinates And 1h, 13c And 15n Chemical Shift Assignments For The Complex Of Gps2 53-90 And Smrt 167-207" 100.00 42 100.00 100.00 1.09e-18 DBJ BAD92326 "nuclear receptor co-repressor 2 variant [Homo sapiens]" 97.62 1469 100.00 100.00 5.85e-16 DBJ BAG72661 "nuclear receptor co-repressor 2 [synthetic construct]" 97.62 2450 100.00 100.00 2.62e-16 EMBL CAJ82276 "nuclear receptor co-repressor 2 [Xenopus (Silurana) tropicalis]" 97.62 481 97.56 97.56 9.10e-15 GB AAD20944 "silencing mediator of retinoic acid and thyroid hormone receptor alpha [Mus musculus]" 97.62 2473 100.00 100.00 2.89e-16 GB AAD20946 "silencing mediator of retinoic acid and thyroid hormone receptor alpha [Homo sapiens]" 97.62 2517 100.00 100.00 2.76e-16 GB AAD22973 "silencing mediator of retinoic acid and thyroid hormone receptor extended isoform [Homo sapiens]" 97.62 2507 100.00 100.00 2.68e-16 GB AAI29557 "Unknown (protein for IMAGE:8463635) [Xenopus laevis]" 97.62 507 97.56 97.56 8.74e-15 GB AAI56550 "Nuclear receptor co-repressor 2, partial [synthetic construct]" 97.62 2507 100.00 100.00 3.07e-16 REF NP_001007033 "nuclear receptor corepressor 2 [Danio rerio]" 97.62 2315 97.56 100.00 9.58e-16 REF NP_001038041 "nuclear receptor corepressor 2 [Sus scrofa]" 97.62 2471 100.00 100.00 2.95e-16 REF NP_001070729 "nuclear receptor corepressor 2 isoform 2 [Homo sapiens]" 97.62 2458 100.00 100.00 2.67e-16 REF NP_001084492 "nuclear receptor corepressor 2 [Xenopus laevis]" 97.62 2457 97.56 97.56 6.53e-15 REF NP_001101804 "nuclear receptor corepressor 2 [Rattus norvegicus]" 97.62 2472 100.00 100.00 3.18e-16 SP Q9WU42 "RecName: Full=Nuclear receptor corepressor 2; Short=N-CoR2; AltName: Full=Silencing mediator of retinoic acid and thyroid hormo" 97.62 2472 100.00 100.00 3.00e-16 SP Q9Y618 "RecName: Full=Nuclear receptor corepressor 2; Short=N-CoR2; AltName: Full=CTG repeat protein 26; AltName: Full=SMAP270; AltName" 97.62 2525 100.00 100.00 2.79e-16 TPG DAA20733 "TPA: nuclear receptor co-repressor 2-like [Bos taurus]" 97.62 2766 100.00 100.00 1.78e-13 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GPS2_53-90 Human 9606 Eukaryota Metazoa Homo sapiens $SMRT_167-207 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 $GPS2_53-90 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET13a $SMRT_167-207 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET41 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM deuterated Tris pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GPS2_53-90 0.4 mM '[U-98% 13C; U-98% 15N]' $SMRT_167-207 0.4 mM '[U-98% 13C; U-98% 15N]' Tris 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20 mM deuterated Tris pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GPS2_53-90 0.4 mM '[U-98% 13C; U-98% 15N]' $SMRT_167-207 0.4 mM 'natural abundance' Tris 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '20 mM deuterated Tris pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GPS2_53-90 0.4 mM '[U-98% 13C; U-98% 15N]' $SMRT_167-207 0.4 mM 'natural abundance' Tris 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.19 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version 1.0.15 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_CT_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC CT aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_CT_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC CT aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_(filtered_to_remove_15N-coupled_signals_in_F1_and_F2)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY (filtered to remove 15N-coupled signals in F1 and F2)' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_filtered_to_retain_only_interchain_cross-peaks_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY filtered to retain only interchain cross-peaks' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aliphatic_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_filtered_to_retain_only_interchain_cross-peaks_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY filtered to retain only interchain cross-peaks' _Sample_label $sample_3 save_ save_3D_HNHAHB_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHAHB' _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' 20 . mM pH 6.5 . pH pressure 1 . atm temperature 285 . 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 TSP C 13 'methyl protons' ppm 0.0 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 TSP H 1 'methyl protons' ppm 0.0 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.0 TSP N 15 'methyl protons' ppm 0.0 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_GPS2_assignments_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC CT aliphatic' '2D 1H-13C HSQC CT aromatic' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HCCH-COSY' '3D CCH-TOCSY' '3D C(CO)NH' '3D HNHAHB' 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 GPS2_53-90 _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 LYS HA H 4.240 0.01 1 2 1 1 LYS HB2 H 1.714 0.01 2 3 1 1 LYS HB3 H 1.674 0.01 2 4 1 1 LYS HD2 H 1.573 0.01 1 5 1 1 LYS HD3 H 1.573 0.01 1 6 1 1 LYS HE2 H 2.881 0.01 1 7 1 1 LYS HE3 H 2.881 0.01 1 8 1 1 LYS HG2 H 1.321 0.01 1 9 1 1 LYS HG3 H 1.321 0.01 1 10 1 1 LYS CA C 56.874 0.2 1 11 1 1 LYS CB C 33.499 0.2 1 12 1 1 LYS CD C 29.579 0.2 1 13 1 1 LYS CE C 42.457 0.2 1 14 1 1 LYS CG C 25.019 0.2 1 15 2 2 LYS H H 8.548 0.01 1 16 2 2 LYS HA H 4.161 0.01 1 17 2 2 LYS HB2 H 1.690 0.01 2 18 2 2 LYS HB3 H 1.681 0.01 2 19 2 2 LYS HD2 H 1.569 0.01 1 20 2 2 LYS HD3 H 1.569 0.01 1 21 2 2 LYS HE2 H 2.891 0.01 1 22 2 2 LYS HE3 H 2.891 0.01 1 23 2 2 LYS HG2 H 1.312 0.01 1 24 2 2 LYS HG3 H 1.325 0.01 1 25 2 2 LYS CA C 57.124 0.2 1 26 2 2 LYS CB C 33.352 0.2 1 27 2 2 LYS CD C 29.515 0.2 1 28 2 2 LYS CE C 42.504 0.2 1 29 2 2 LYS CG C 25.068 0.2 1 30 2 2 LYS N N 124.329 0.2 1 31 3 3 GLU H H 8.628 0.01 1 32 3 3 GLU HA H 4.141 0.01 1 33 3 3 GLU HB2 H 1.853 0.01 2 34 3 3 GLU HB3 H 1.954 0.01 2 35 3 3 GLU HG2 H 2.185 0.01 1 36 3 3 GLU HG3 H 2.185 0.01 1 37 3 3 GLU CA C 57.446 0.2 1 38 3 3 GLU N N 121.759 0.2 1 39 4 4 MET H H 8.280 0.01 1 40 4 4 MET HA H 4.308 0.01 1 41 4 4 MET HB2 H 1.929 0.01 2 42 4 4 MET HB3 H 1.993 0.01 2 43 4 4 MET HG2 H 2.427 0.01 2 44 4 4 MET HG3 H 2.501 0.01 2 45 4 4 MET CA C 56.172 0.2 1 46 4 4 MET CB C 32.993 0.2 1 47 4 4 MET CG C 32.385 0.2 1 48 4 4 MET N N 120.126 0.2 1 49 5 5 GLU H H 8.305 0.01 1 50 5 5 GLU HA H 4.110 0.01 1 51 5 5 GLU HB2 H 1.881 0.01 2 52 5 5 GLU HB3 H 1.953 0.01 2 53 5 5 GLU HG2 H 2.152 0.01 1 54 5 5 GLU HG3 H 2.152 0.01 1 55 5 5 GLU CA C 57.409 0.2 1 56 5 5 GLU CB C 30.574 0.2 1 57 5 5 GLU N N 121.625 0.2 1 58 6 6 GLU H H 8.395 0.01 1 59 6 6 GLU HA H 4.106 0.01 1 60 6 6 GLU HB2 H 1.867 0.01 2 61 6 6 GLU HB3 H 1.940 0.01 2 62 6 6 GLU HG2 H 2.151 0.01 2 63 6 6 GLU HG3 H 2.203 0.01 2 64 6 6 GLU CA C 57.331 0.2 1 65 6 6 GLU CB C 30.344 0.2 1 66 6 6 GLU N N 121.342 0.2 1 67 7 7 ARG H H 8.258 0.01 1 68 7 7 ARG HA H 4.226 0.01 1 69 7 7 ARG HB2 H 1.676 0.01 2 70 7 7 ARG HB3 H 1.762 0.01 2 71 7 7 ARG HD2 H 3.085 0.01 1 72 7 7 ARG HD3 H 3.086 0.01 1 73 7 7 ARG HE H 7.183 0.01 1 74 7 7 ARG HG2 H 1.514 0.01 1 75 7 7 ARG HG3 H 1.514 0.01 1 76 7 7 ARG CA C 56.622 0.2 1 77 7 7 ARG CB C 31.008 0.2 1 78 7 7 ARG CD C 43.755 0.2 1 79 7 7 ARG CG C 27.158 0.2 1 80 7 7 ARG N N 121.883 0.2 1 81 7 7 ARG NE N 88.150 0.2 1 82 8 8 MET H H 8.035 0.01 1 83 8 8 MET HA H 4.413 0.01 1 84 8 8 MET HB2 H 1.856 0.01 2 85 8 8 MET HB3 H 1.943 0.01 2 86 8 8 MET HG2 H 2.438 0.01 1 87 8 8 MET HG3 H 2.476 0.01 1 88 8 8 MET CA C 56.447 0.2 1 89 8 8 MET CB C 35.092 0.2 1 90 8 8 MET CG C 32.261 0.2 1 91 8 8 MET N N 121.939 0.2 1 92 9 9 SER H H 8.741 0.01 1 93 9 9 SER HA H 4.434 0.01 1 94 9 9 SER HB2 H 3.927 0.01 2 95 9 9 SER HB3 H 4.247 0.01 2 96 9 9 SER CA C 57.900 0.2 1 97 9 9 SER CB C 65.709 0.2 1 98 9 9 SER N N 117.544 0.2 1 99 10 10 LEU H H 9.193 0.01 1 100 10 10 LEU HA H 3.917 0.01 1 101 10 10 LEU HB2 H 1.517 0.01 2 102 10 10 LEU HB3 H 1.819 0.01 2 103 10 10 LEU HD1 H 0.878 0.01 2 104 10 10 LEU HD2 H 0.959 0.01 2 105 10 10 LEU CA C 59.182 0.2 1 106 10 10 LEU CB C 41.696 0.2 1 107 10 10 LEU CD1 C 26.289 0.2 2 108 10 10 LEU CD2 C 24.574 0.2 2 109 10 10 LEU N N 125.516 0.2 1 110 11 11 GLU H H 8.767 0.01 1 111 11 11 GLU HA H 3.836 0.01 1 112 11 11 GLU HB2 H 1.942 0.01 1 113 11 11 GLU HB3 H 1.946 0.01 1 114 11 11 GLU HG2 H 2.253 0.01 2 115 11 11 GLU HG3 H 2.335 0.01 2 116 11 11 GLU CA C 60.707 0.2 1 117 11 11 GLU CB C 29.144 0.2 1 118 11 11 GLU N N 118.542 0.2 1 119 12 12 GLU H H 7.981 0.01 1 120 12 12 GLU HA H 3.970 0.01 1 121 12 12 GLU HB2 H 1.932 0.01 2 122 12 12 GLU HB3 H 2.091 0.01 2 123 12 12 GLU HG2 H 2.248 0.01 1 124 12 12 GLU HG3 H 2.248 0.01 1 125 12 12 GLU CA C 59.446 0.2 1 126 12 12 GLU CB C 30.150 0.2 1 127 12 12 GLU N N 119.559 0.2 1 128 13 13 THR H H 8.170 0.01 1 129 13 13 THR HA H 3.701 0.01 1 130 13 13 THR HB H 4.226 0.01 1 131 13 13 THR HG2 H 1.074 0.01 1 132 13 13 THR CA C 68.240 0.2 1 133 13 13 THR CB C 68.672 0.2 1 134 13 13 THR CG2 C 22.274 0.2 1 135 13 13 THR N N 117.621 0.2 1 136 14 14 LYS H H 8.001 0.01 1 137 14 14 LYS HA H 3.719 0.01 1 138 14 14 LYS HB2 H 1.773 0.01 1 139 14 14 LYS HB3 H 1.773 0.01 1 140 14 14 LYS HD2 H 1.538 0.01 1 141 14 14 LYS HD3 H 1.538 0.01 1 142 14 14 LYS HE2 H 2.692 0.01 2 143 14 14 LYS HE3 H 2.769 0.01 2 144 14 14 LYS HG2 H 1.202 0.01 2 145 14 14 LYS HG3 H 1.501 0.01 2 146 14 14 LYS CA C 60.996 0.2 1 147 14 14 LYS CB C 32.742 0.2 1 148 14 14 LYS CD C 30.263 0.2 1 149 14 14 LYS CE C 42.418 0.2 1 150 14 14 LYS CG C 26.360 0.2 1 151 14 14 LYS N N 119.569 0.2 1 152 15 15 GLU H H 7.845 0.01 1 153 15 15 GLU HA H 3.962 0.01 1 154 15 15 GLU HB2 H 2.050 0.01 1 155 15 15 GLU HB3 H 2.050 0.01 1 156 15 15 GLU HG2 H 2.184 0.01 2 157 15 15 GLU HG3 H 2.321 0.01 2 158 15 15 GLU CA C 59.720 0.2 1 159 15 15 GLU CB C 29.733 0.2 1 160 15 15 GLU N N 119.342 0.2 1 161 16 16 GLN H H 8.151 0.01 1 162 16 16 GLN HA H 3.980 0.01 1 163 16 16 GLN HB2 H 2.032 0.01 2 164 16 16 GLN HB3 H 2.121 0.01 2 165 16 16 GLN HE21 H 7.398 0.01 1 166 16 16 GLN HE22 H 6.764 0.01 1 167 16 16 GLN HG2 H 2.402 0.01 1 168 16 16 GLN HG3 H 2.402 0.01 1 169 16 16 GLN CA C 59.334 0.2 1 170 16 16 GLN CB C 28.586 0.2 1 171 16 16 GLN N N 118.963 0.2 1 172 16 16 GLN NE2 N 111.155 0.2 1 173 17 17 ILE H H 8.145 0.01 1 174 17 17 ILE HA H 3.389 0.01 1 175 17 17 ILE HB H 1.792 0.01 1 176 17 17 ILE HD1 H 0.691 0.01 1 177 17 17 ILE HG2 H 0.789 0.01 1 178 17 17 ILE CA C 67.356 0.2 1 179 17 17 ILE CB C 38.621 0.2 1 180 17 17 ILE CD1 C 14.871 0.2 1 181 17 17 ILE CG2 C 18.103 0.2 1 182 17 17 ILE N N 119.893 0.2 1 183 18 18 LEU H H 7.594 0.01 1 184 18 18 LEU HA H 4.053 0.01 1 185 18 18 LEU HB2 H 1.584 0.01 2 186 18 18 LEU HB3 H 1.775 0.01 2 187 18 18 LEU HD1 H 0.809 0.01 2 188 18 18 LEU HD2 H 0.833 0.01 2 189 18 18 LEU CA C 58.853 0.2 1 190 18 18 LEU CB C 41.991 0.2 1 191 18 18 LEU CD1 C 24.263 0.2 2 192 18 18 LEU CD2 C 25.451 0.2 2 193 18 18 LEU N N 118.906 0.2 1 194 19 19 LYS H H 7.780 0.01 1 195 19 19 LYS HA H 4.015 0.01 1 196 19 19 LYS HB2 H 1.774 0.01 2 197 19 19 LYS HB3 H 1.881 0.01 2 198 19 19 LYS HD2 H 1.572 0.01 1 199 19 19 LYS HD3 H 1.572 0.01 1 200 19 19 LYS HE2 H 2.876 0.01 1 201 19 19 LYS HE3 H 2.878 0.01 1 202 19 19 LYS HG2 H 1.436 0.01 1 203 19 19 LYS HG3 H 1.436 0.01 1 204 19 19 LYS CA C 59.359 0.2 1 205 19 19 LYS CB C 32.528 0.2 1 206 19 19 LYS N N 118.001 0.2 1 207 20 20 LEU H H 8.154 0.01 1 208 20 20 LEU HA H 4.060 0.01 1 209 20 20 LEU HB2 H 1.250 0.01 2 210 20 20 LEU HB3 H 1.883 0.01 2 211 20 20 LEU HD1 H 0.771 0.01 2 212 20 20 LEU HD2 H 0.836 0.01 2 213 20 20 LEU HG H 1.786 0.01 1 214 20 20 LEU CA C 58.194 0.2 1 215 20 20 LEU CB C 42.587 0.2 1 216 20 20 LEU CD1 C 27.474 0.2 2 217 20 20 LEU CD2 C 23.073 0.2 2 218 20 20 LEU N N 121.782 0.2 1 219 21 21 GLU H H 8.915 0.01 1 220 21 21 GLU HA H 3.873 0.01 1 221 21 21 GLU HB2 H 1.878 0.01 2 222 21 21 GLU HB3 H 2.221 0.01 2 223 21 21 GLU HG2 H 2.140 0.01 2 224 21 21 GLU HG3 H 2.525 0.01 2 225 21 21 GLU CA C 60.413 0.2 1 226 21 21 GLU CB C 29.191 0.2 1 227 21 21 GLU N N 120.513 0.2 1 228 22 22 GLU H H 7.859 0.01 1 229 22 22 GLU HA H 3.995 0.01 1 230 22 22 GLU HB2 H 2.041 0.01 2 231 22 22 GLU HB3 H 2.164 0.01 2 232 22 22 GLU HG2 H 2.438 0.01 1 233 22 22 GLU HG3 H 2.438 0.01 1 234 22 22 GLU CA C 59.992 0.2 1 235 22 22 GLU CB C 29.819 0.2 1 236 22 22 GLU N N 119.993 0.2 1 237 23 23 LYS H H 7.727 0.01 1 238 23 23 LYS HA H 4.121 0.01 1 239 23 23 LYS HB2 H 1.905 0.01 2 240 23 23 LYS HB3 H 2.091 0.01 2 241 23 23 LYS HE2 H 2.829 0.01 1 242 23 23 LYS HE3 H 2.829 0.01 1 243 23 23 LYS CA C 59.468 0.2 1 244 23 23 LYS CB C 32.323 0.2 1 245 23 23 LYS N N 122.634 0.2 1 246 24 24 LEU H H 8.761 0.01 1 247 24 24 LEU HA H 3.960 0.01 1 248 24 24 LEU HB2 H 1.526 0.01 2 249 24 24 LEU HB3 H 1.951 0.01 2 250 24 24 LEU HD1 H 0.871 0.01 2 251 24 24 LEU HD2 H 0.943 0.01 2 252 24 24 LEU CA C 58.611 0.2 1 253 24 24 LEU CB C 41.981 0.2 1 254 24 24 LEU CD1 C 26.638 0.2 2 255 24 24 LEU CD2 C 25.193 0.2 2 256 24 24 LEU N N 120.216 0.2 1 257 25 25 LEU H H 7.632 0.01 1 258 25 25 LEU HA H 4.061 0.01 1 259 25 25 LEU HB2 H 1.560 0.01 2 260 25 25 LEU HB3 H 1.760 0.01 2 261 25 25 LEU HD1 H 0.803 0.01 2 262 25 25 LEU HD2 H 0.852 0.01 2 263 25 25 LEU CA C 58.454 0.2 1 264 25 25 LEU CB C 42.076 0.2 1 265 25 25 LEU CD1 C 24.095 0.2 2 266 25 25 LEU CD2 C 25.264 0.2 2 267 25 25 LEU N N 117.901 0.2 1 268 26 26 ALA H H 7.637 0.01 1 269 26 26 ALA HA H 4.138 0.01 1 270 26 26 ALA HB H 1.500 0.01 1 271 26 26 ALA CA C 55.585 0.2 1 272 26 26 ALA CB C 18.080 0.2 1 273 26 26 ALA N N 121.976 0.2 1 274 27 27 LEU H H 8.645 0.01 1 275 27 27 LEU HA H 4.136 0.01 1 276 27 27 LEU HB2 H 1.293 0.01 2 277 27 27 LEU HB3 H 2.048 0.01 2 278 27 27 LEU HD1 H 0.757 0.01 2 279 27 27 LEU HD2 H 0.934 0.01 2 280 27 27 LEU CA C 58.227 0.2 1 281 27 27 LEU CB C 43.400 0.2 1 282 27 27 LEU CD1 C 27.238 0.2 2 283 27 27 LEU CD2 C 23.400 0.2 2 284 27 27 LEU N N 122.132 0.2 1 285 28 28 GLN H H 8.608 0.01 1 286 28 28 GLN HA H 3.894 0.01 1 287 28 28 GLN HB2 H 1.877 0.01 2 288 28 28 GLN HB3 H 2.280 0.01 2 289 28 28 GLN HE21 H 7.094 0.01 1 290 28 28 GLN HE22 H 6.701 0.01 1 291 28 28 GLN HG2 H 2.342 0.01 2 292 28 28 GLN HG3 H 2.543 0.01 2 293 28 28 GLN CA C 59.638 0.2 1 294 28 28 GLN CB C 27.807 0.2 1 295 28 28 GLN N N 118.226 0.2 1 296 28 28 GLN NE2 N 109.497 0.2 1 297 29 29 GLU H H 8.073 0.01 1 298 29 29 GLU HA H 4.348 0.01 1 299 29 29 GLU HB2 H 2.023 0.01 2 300 29 29 GLU HB3 H 2.121 0.01 2 301 29 29 GLU CA C 59.160 0.2 1 302 29 29 GLU CB C 28.901 0.2 1 303 29 29 GLU N N 121.832 0.2 1 304 30 30 GLU H H 8.207 0.01 1 305 30 30 GLU HA H 3.922 0.01 1 306 30 30 GLU HB2 H 2.082 0.01 2 307 30 30 GLU HB3 H 2.237 0.01 2 308 30 30 GLU HG2 H 2.004 0.01 2 309 30 30 GLU HG3 H 2.318 0.01 2 310 30 30 GLU CA C 60.206 0.2 1 311 30 30 GLU CB C 29.574 0.2 1 312 30 30 GLU N N 123.110 0.2 1 313 31 31 LYS H H 8.641 0.01 1 314 31 31 LYS HA H 3.798 0.01 1 315 31 31 LYS HB2 H 1.826 0.01 2 316 31 31 LYS HB3 H 2.036 0.01 2 317 31 31 LYS HD2 H 1.523 0.01 2 318 31 31 LYS HD3 H 1.603 0.01 2 319 31 31 LYS HE2 H 2.838 0.01 1 320 31 31 LYS HE3 H 2.838 0.01 1 321 31 31 LYS CA C 60.500 0.2 1 322 31 31 LYS CB C 32.765 0.2 1 323 31 31 LYS N N 118.723 0.2 1 324 32 32 HIS H H 8.056 0.01 1 325 32 32 HIS HA H 4.474 0.01 1 326 32 32 HIS HB2 H 3.225 0.01 2 327 32 32 HIS HB3 H 3.492 0.01 2 328 32 32 HIS HD2 H 7.259 0.01 1 329 32 32 HIS HE1 H 8.534 0.01 1 330 32 32 HIS CA C 59.269 0.2 1 331 32 32 HIS CB C 28.806 0.2 1 332 32 32 HIS CD2 C 120.298 0.2 1 333 32 32 HIS CE1 C 136.752 0.2 1 334 32 32 HIS N N 117.559 0.2 1 335 33 33 GLN H H 8.329 0.01 1 336 33 33 GLN HA H 3.766 0.01 1 337 33 33 GLN HB2 H 2.103 0.01 1 338 33 33 GLN HB3 H 2.101 0.01 1 339 33 33 GLN HE21 H 7.839 0.01 1 340 33 33 GLN HE22 H 6.782 0.01 1 341 33 33 GLN HG2 H 2.500 0.01 1 342 33 33 GLN HG3 H 2.504 0.01 1 343 33 33 GLN CA C 58.899 0.2 1 344 33 33 GLN CB C 28.219 0.2 1 345 33 33 GLN N N 115.859 0.2 1 346 33 33 GLN NE2 N 113.065 0.2 1 347 34 34 LEU H H 7.833 0.01 1 348 34 34 LEU HA H 3.976 0.01 1 349 34 34 LEU HB2 H 1.179 0.01 1 350 34 34 LEU HB3 H 1.179 0.01 1 351 34 34 LEU HD1 H 0.713 0.01 2 352 34 34 LEU HD2 H 0.767 0.01 2 353 34 34 LEU CA C 58.562 0.2 1 354 34 34 LEU CB C 42.865 0.2 1 355 34 34 LEU CD1 C 26.814 0.2 2 356 34 34 LEU CD2 C 23.498 0.2 2 357 34 34 LEU N N 120.472 0.2 1 358 35 35 PHE H H 8.385 0.01 1 359 35 35 PHE HA H 3.946 0.01 1 360 35 35 PHE HB2 H 3.182 0.01 1 361 35 35 PHE HB3 H 3.185 0.01 1 362 35 35 PHE HD1 H 7.035 0.01 3 363 35 35 PHE HD2 H 7.035 0.01 3 364 35 35 PHE HE1 H 7.240 0.01 3 365 35 35 PHE HE2 H 7.240 0.01 3 366 35 35 PHE HZ H 7.194 0.01 1 367 35 35 PHE CA C 61.575 0.2 1 368 35 35 PHE CB C 39.498 0.2 1 369 35 35 PHE CD1 C 132.035 0.2 3 370 35 35 PHE CD2 C 132.035 0.2 3 371 35 35 PHE CE1 C 132.203 0.2 3 372 35 35 PHE CE2 C 132.203 0.2 3 373 35 35 PHE CZ C 130.578 0.2 1 374 35 35 PHE N N 119.765 0.2 1 375 36 36 LEU H H 7.686 0.01 1 376 36 36 LEU HA H 3.796 0.01 1 377 36 36 LEU HB2 H 1.379 0.01 2 378 36 36 LEU HB3 H 1.653 0.01 2 379 36 36 LEU HD1 H 0.638 0.01 2 380 36 36 LEU HD2 H 0.777 0.01 2 381 36 36 LEU CA C 56.780 0.2 1 382 36 36 LEU CB C 42.667 0.2 1 383 36 36 LEU CD1 C 25.660 0.2 2 384 36 36 LEU CD2 C 22.599 0.2 2 385 36 36 LEU N N 116.132 0.2 1 386 37 37 GLN H H 7.561 0.01 1 387 37 37 GLN HA H 4.118 0.01 1 388 37 37 GLN HB2 H 2.087 0.01 2 389 37 37 GLN HB3 H 2.249 0.01 2 390 37 37 GLN HE21 H 7.068 0.01 1 391 37 37 GLN HE22 H 6.781 0.01 1 392 37 37 GLN CA C 56.431 0.2 1 393 37 37 GLN CB C 31.176 0.2 1 394 37 37 GLN N N 116.696 0.2 1 395 37 37 GLN NE2 N 111.677 0.2 1 396 38 38 LEU H H 7.066 0.01 1 397 38 38 LEU HA H 3.783 0.01 1 398 38 38 LEU HB2 H 1.291 0.01 2 399 38 38 LEU HB3 H 1.419 0.01 2 400 38 38 LEU HD1 H 0.730 0.01 2 401 38 38 LEU HD2 H 0.734 0.01 2 402 38 38 LEU HG H 1.538 0.01 1 403 38 38 LEU CA C 57.829 0.2 1 404 38 38 LEU CB C 43.205 0.2 1 405 38 38 LEU CD1 C 26.239 0.2 2 406 38 38 LEU CD2 C 24.419 0.2 2 407 38 38 LEU N N 125.892 0.2 1 stop_ save_ save_GPS2_assignments_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC CT aliphatic' '2D 1H-13C HSQC CT aromatic' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HCCH-COSY' '3D CCH-TOCSY' '3D C(CO)NH' '3D HNHAHB' 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 SMRT_167-207 _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 3.748 0.01 1 2 1 1 GLY HA3 H 3.750 0.01 1 3 1 1 GLY CA C 43.499 0.2 1 4 2 2 LEU H H 8.563 0.01 1 5 2 2 LEU HA H 4.373 0.01 1 6 2 2 LEU HB2 H 1.396 0.01 2 7 2 2 LEU HB3 H 1.464 0.01 2 8 2 2 LEU HD1 H 0.712 0.01 2 9 2 2 LEU HD2 H 0.726 0.01 2 10 2 2 LEU CA C 55.261 0.2 1 11 2 2 LEU CB C 43.465 0.2 1 12 2 2 LEU CD1 C 23.558 0.2 2 13 2 2 LEU CD2 C 25.867 0.2 2 14 2 2 LEU N N 121.505 0.2 1 15 3 3 SER H H 8.944 0.01 1 16 3 3 SER HA H 4.361 0.01 1 17 3 3 SER HB2 H 3.970 0.01 2 18 3 3 SER HB3 H 4.260 0.01 2 19 3 3 SER CA C 57.703 0.2 1 20 3 3 SER CB C 65.418 0.2 1 21 3 3 SER N N 118.554 0.2 1 22 4 4 LYS H H 8.819 0.01 1 23 4 4 LYS HA H 3.869 0.01 1 24 4 4 LYS HB2 H 1.717 0.01 2 25 4 4 LYS HB3 H 1.842 0.01 2 26 4 4 LYS HD2 H 1.616 0.01 1 27 4 4 LYS HD3 H 1.616 0.01 1 28 4 4 LYS HE2 H 2.897 0.01 1 29 4 4 LYS HE3 H 2.897 0.01 1 30 4 4 LYS HG2 H 1.375 0.01 2 31 4 4 LYS HG3 H 1.442 0.01 2 32 4 4 LYS CA C 60.329 0.2 1 33 4 4 LYS CB C 32.025 0.2 1 34 4 4 LYS CG C 25.221 0.2 1 35 4 4 LYS N N 121.597 0.2 1 36 5 5 GLU H H 8.552 0.01 1 37 5 5 GLU HA H 3.855 0.01 1 38 5 5 GLU HB2 H 1.823 0.01 2 39 5 5 GLU HB3 H 1.971 0.01 2 40 5 5 GLU CA C 60.828 0.2 1 41 5 5 GLU CB C 29.307 0.2 1 42 5 5 GLU N N 116.111 0.2 1 43 6 6 GLU H H 7.734 0.01 1 44 6 6 GLU HA H 3.962 0.01 1 45 6 6 GLU HB2 H 1.886 0.01 2 46 6 6 GLU HB3 H 2.198 0.01 2 47 6 6 GLU CA C 59.298 0.2 1 48 6 6 GLU CB C 30.789 0.2 1 49 6 6 GLU N N 119.762 0.2 1 50 7 7 LEU H H 8.575 0.01 1 51 7 7 LEU HA H 3.870 0.01 1 52 7 7 LEU HB2 H 1.302 0.01 2 53 7 7 LEU HB3 H 1.949 0.01 2 54 7 7 LEU HD1 H 0.689 0.01 2 55 7 7 LEU HD2 H 0.759 0.01 2 56 7 7 LEU CA C 59.386 0.2 1 57 7 7 LEU CB C 42.421 0.2 1 58 7 7 LEU CD1 C 26.417 0.2 2 59 7 7 LEU CD2 C 25.222 0.2 2 60 7 7 LEU N N 123.723 0.2 1 61 8 8 ILE H H 8.129 0.01 1 62 8 8 ILE HA H 3.588 0.01 1 63 8 8 ILE HB H 1.823 0.01 1 64 8 8 ILE HD1 H 0.747 0.01 1 65 8 8 ILE HG12 H 1.146 0.01 2 66 8 8 ILE HG13 H 1.625 0.01 2 67 8 8 ILE HG2 H 0.835 0.01 1 68 8 8 ILE CA C 65.353 0.2 1 69 8 8 ILE CB C 38.100 0.2 1 70 8 8 ILE CD1 C 13.149 0.2 1 71 8 8 ILE CG1 C 29.627 0.2 1 72 8 8 ILE CG2 C 17.458 0.2 1 73 8 8 ILE N N 119.504 0.2 1 74 9 9 GLN H H 7.881 0.01 1 75 9 9 GLN HA H 4.092 0.01 1 76 9 9 GLN HB2 H 2.055 0.01 2 77 9 9 GLN HB3 H 2.146 0.01 2 78 9 9 GLN HE21 H 7.443 0.01 1 79 9 9 GLN HE22 H 6.758 0.01 1 80 9 9 GLN HG2 H 2.358 0.01 2 81 9 9 GLN HG3 H 2.489 0.01 2 82 9 9 GLN CA C 59.483 0.2 1 83 9 9 GLN CB C 28.662 0.2 1 84 9 9 GLN N N 118.754 0.2 1 85 9 9 GLN NE2 N 111.146 0.2 1 86 10 10 ASN H H 8.301 0.01 1 87 10 10 ASN HA H 4.436 0.01 1 88 10 10 ASN HB2 H 2.584 0.01 2 89 10 10 ASN HB3 H 2.874 0.01 2 90 10 10 ASN HD21 H 7.431 0.01 1 91 10 10 ASN HD22 H 7.180 0.01 1 92 10 10 ASN CA C 56.957 0.2 1 93 10 10 ASN CB C 39.757 0.2 1 94 10 10 ASN N N 119.030 0.2 1 95 10 10 ASN ND2 N 113.404 0.2 1 96 11 11 MET H H 8.728 0.01 1 97 11 11 MET HA H 3.807 0.01 1 98 11 11 MET HB2 H 2.116 0.01 2 99 11 11 MET HB3 H 2.249 0.01 2 100 11 11 MET HE H 2.000 0.01 1 101 11 11 MET HG2 H 2.345 0.01 2 102 11 11 MET HG3 H 2.678 0.01 2 103 11 11 MET CA C 60.399 0.2 1 104 11 11 MET CB C 32.923 0.2 1 105 11 11 MET CG C 34.102 0.2 1 106 11 11 MET N N 121.627 0.2 1 107 12 12 ASP H H 8.202 0.01 1 108 12 12 ASP HA H 4.320 0.01 1 109 12 12 ASP HB2 H 2.606 0.01 2 110 12 12 ASP HB3 H 2.737 0.01 2 111 12 12 ASP CA C 57.842 0.2 1 112 12 12 ASP CB C 40.850 0.2 1 113 12 12 ASP N N 118.897 0.2 1 114 13 13 ARG H H 7.720 0.01 1 115 13 13 ARG HA H 3.879 0.01 1 116 13 13 ARG HB2 H 1.822 0.01 2 117 13 13 ARG HB3 H 2.157 0.01 2 118 13 13 ARG HD2 H 3.057 0.01 2 119 13 13 ARG HD3 H 3.243 0.01 2 120 13 13 ARG HE H 7.003 0.01 1 121 13 13 ARG HG2 H 1.474 0.01 2 122 13 13 ARG HG3 H 1.599 0.01 2 123 13 13 ARG CA C 60.188 0.2 1 124 13 13 ARG CB C 29.597 0.2 1 125 13 13 ARG CD C 43.052 0.2 1 126 13 13 ARG N N 120.285 0.2 1 127 13 13 ARG NE N 117.780 0.2 1 128 14 14 VAL H H 8.278 0.01 1 129 14 14 VAL HA H 3.520 0.01 1 130 14 14 VAL HB H 1.981 0.01 1 131 14 14 VAL HG1 H 0.889 0.01 2 132 14 14 VAL HG2 H 0.936 0.01 2 133 14 14 VAL CA C 67.219 0.2 1 134 14 14 VAL CB C 31.812 0.2 1 135 14 14 VAL CG1 C 23.965 0.2 2 136 14 14 VAL CG2 C 23.316 0.2 2 137 14 14 VAL N N 120.666 0.2 1 138 15 15 ASP H H 8.525 0.01 1 139 15 15 ASP HA H 4.422 0.01 1 140 15 15 ASP HB2 H 2.526 0.01 2 141 15 15 ASP HB3 H 2.807 0.01 2 142 15 15 ASP CA C 58.280 0.2 1 143 15 15 ASP CB C 40.577 0.2 1 144 15 15 ASP N N 120.196 0.2 1 145 16 16 ARG H H 7.899 0.01 1 146 16 16 ARG HA H 4.024 0.01 1 147 16 16 ARG HB2 H 2.015 0.01 2 148 16 16 ARG HB3 H 2.320 0.01 2 149 16 16 ARG HD2 H 3.064 0.01 2 150 16 16 ARG HD3 H 3.192 0.01 2 151 16 16 ARG HE H 7.376 0.01 1 152 16 16 ARG CA C 60.116 0.2 1 153 16 16 ARG CB C 30.374 0.2 1 154 16 16 ARG CD C 43.898 0.2 1 155 16 16 ARG N N 119.614 0.2 1 156 17 17 GLU H H 8.080 0.01 1 157 17 17 GLU HA H 3.990 0.01 1 158 17 17 GLU HB2 H 2.080 0.01 2 159 17 17 GLU HB3 H 2.183 0.01 2 160 17 17 GLU HG2 H 2.186 0.01 2 161 17 17 GLU HG3 H 2.391 0.01 2 162 17 17 GLU CA C 60.040 0.2 1 163 17 17 GLU CB C 29.872 0.2 1 164 17 17 GLU CG C 36.959 0.2 1 165 17 17 GLU N N 121.832 0.2 1 166 18 18 ILE H H 8.966 0.01 1 167 18 18 ILE HA H 3.356 0.01 1 168 18 18 ILE HB H 2.030 0.01 1 169 18 18 ILE HD1 H 0.736 0.01 1 170 18 18 ILE HG2 H 0.763 0.01 1 171 18 18 ILE CA C 67.131 0.2 1 172 18 18 ILE CB C 38.266 0.2 1 173 18 18 ILE CD1 C 14.073 0.2 1 174 18 18 ILE CG2 C 16.981 0.2 1 175 18 18 ILE N N 121.141 0.2 1 176 19 19 THR H H 7.973 0.01 1 177 19 19 THR HA H 3.945 0.01 1 178 19 19 THR HB H 4.136 0.01 1 179 19 19 THR HG2 H 1.169 0.01 1 180 19 19 THR CA C 67.114 0.2 1 181 19 19 THR CB C 69.116 0.2 1 182 19 19 THR CG2 C 22.138 0.2 1 183 19 19 THR N N 115.431 0.2 1 184 20 20 MET H H 7.679 0.01 1 185 20 20 MET HA H 4.110 0.01 1 186 20 20 MET HB2 H 2.154 0.01 1 187 20 20 MET HB3 H 2.154 0.01 1 188 20 20 MET HG2 H 2.474 0.01 2 189 20 20 MET HG3 H 2.636 0.01 2 190 20 20 MET CA C 59.417 0.2 1 191 20 20 MET CB C 32.773 0.2 1 192 20 20 MET CG C 32.289 0.2 1 193 20 20 MET N N 119.663 0.2 1 194 21 21 VAL H H 8.442 0.01 1 195 21 21 VAL HA H 3.726 0.01 1 196 21 21 VAL HB H 2.101 0.01 1 197 21 21 VAL HG1 H 0.955 0.01 2 198 21 21 VAL HG2 H 0.976 0.01 2 199 21 21 VAL CA C 67.284 0.2 1 200 21 21 VAL CB C 31.740 0.2 1 201 21 21 VAL CG1 C 24.192 0.2 2 202 21 21 VAL CG2 C 24.425 0.2 2 203 21 21 VAL N N 122.123 0.2 1 204 22 22 GLU H H 8.991 0.01 1 205 22 22 GLU HA H 3.861 0.01 1 206 22 22 GLU HB2 H 1.841 0.01 2 207 22 22 GLU HB3 H 2.283 0.01 2 208 22 22 GLU HG2 H 2.076 0.01 2 209 22 22 GLU HG3 H 2.568 0.01 2 210 22 22 GLU CA C 60.826 0.2 1 211 22 22 GLU CB C 29.833 0.2 1 212 22 22 GLU CG C 38.195 0.2 1 213 22 22 GLU N N 119.441 0.2 1 214 23 23 GLN H H 8.136 0.01 1 215 23 23 GLN HA H 4.053 0.01 1 216 23 23 GLN HB2 H 2.060 0.01 2 217 23 23 GLN HB3 H 2.242 0.01 2 218 23 23 GLN HE21 H 7.426 0.01 1 219 23 23 GLN HE22 H 6.779 0.01 1 220 23 23 GLN HG2 H 2.366 0.01 2 221 23 23 GLN HG3 H 2.602 0.01 2 222 23 23 GLN CA C 59.363 0.2 1 223 23 23 GLN CB C 28.540 0.2 1 224 23 23 GLN N N 118.797 0.2 1 225 23 23 GLN NE2 N 111.425 0.2 1 226 24 24 GLN H H 8.046 0.01 1 227 24 24 GLN HA H 4.054 0.01 1 228 24 24 GLN HE21 H 7.106 0.01 1 229 24 24 GLN HE22 H 6.720 0.01 1 230 24 24 GLN HG2 H 2.342 0.01 2 231 24 24 GLN HG3 H 2.499 0.01 2 232 24 24 GLN CA C 59.468 0.2 1 233 24 24 GLN CB C 29.360 0.2 1 234 24 24 GLN CG C 34.598 0.2 1 235 24 24 GLN N N 121.123 0.2 1 236 24 24 GLN NE2 N 109.416 0.2 1 237 25 25 ILE H H 8.762 0.01 1 238 25 25 ILE HA H 3.395 0.01 1 239 25 25 ILE HB H 1.846 0.01 1 240 25 25 ILE HD1 H 0.719 0.01 1 241 25 25 ILE HG2 H 0.846 0.01 1 242 25 25 ILE CA C 67.319 0.2 1 243 25 25 ILE CB C 38.651 0.2 1 244 25 25 ILE CD1 C 15.044 0.2 1 245 25 25 ILE CG2 C 18.192 0.2 1 246 25 25 ILE N N 120.189 0.2 1 247 26 26 SER H H 8.033 0.01 1 248 26 26 SER HA H 4.024 0.01 1 249 26 26 SER HB2 H 3.891 0.01 2 250 26 26 SER HB3 H 3.906 0.01 2 251 26 26 SER CA C 62.260 0.2 1 252 26 26 SER CB C 63.000 0.2 1 253 26 26 SER N N 113.771 0.2 1 254 27 27 LYS H H 7.764 0.01 1 255 27 27 LYS HA H 3.942 0.01 1 256 27 27 LYS HB2 H 1.858 0.01 1 257 27 27 LYS HB3 H 1.858 0.01 1 258 27 27 LYS HE2 H 2.874 0.01 1 259 27 27 LYS HE3 H 2.874 0.01 1 260 27 27 LYS CA C 60.212 0.2 1 261 27 27 LYS CB C 32.952 0.2 1 262 27 27 LYS N N 120.484 0.2 1 263 28 28 LEU H H 8.081 0.01 1 264 28 28 LEU HA H 4.018 0.01 1 265 28 28 LEU HD1 H 0.783 0.01 2 266 28 28 LEU HD2 H 0.824 0.01 2 267 28 28 LEU CA C 58.338 0.2 1 268 28 28 LEU CB C 42.655 0.2 1 269 28 28 LEU CD1 C 27.380 0.2 2 270 28 28 LEU CD2 C 23.567 0.2 2 271 28 28 LEU N N 120.941 0.2 1 272 29 29 LYS H H 8.910 0.01 1 273 29 29 LYS HA H 3.891 0.01 1 274 29 29 LYS HB2 H 1.720 0.01 2 275 29 29 LYS HB3 H 1.905 0.01 2 276 29 29 LYS HD2 H 1.566 0.01 1 277 29 29 LYS HD3 H 1.566 0.01 1 278 29 29 LYS HE2 H 2.737 0.01 1 279 29 29 LYS HE3 H 2.737 0.01 1 280 29 29 LYS CA C 60.457 0.2 1 281 29 29 LYS CB C 32.542 0.2 1 282 29 29 LYS N N 120.373 0.2 1 283 30 30 LYS H H 7.552 0.01 1 284 30 30 LYS HA H 4.084 0.01 1 285 30 30 LYS HB2 H 1.870 0.01 1 286 30 30 LYS HB3 H 1.870 0.01 1 287 30 30 LYS CA C 59.528 0.2 1 288 30 30 LYS CB C 32.164 0.2 1 289 30 30 LYS N N 120.142 0.2 1 290 31 31 LYS H H 7.555 0.01 1 291 31 31 LYS HA H 4.093 0.01 1 292 31 31 LYS HB2 H 1.893 0.01 2 293 31 31 LYS HB3 H 2.016 0.01 2 294 31 31 LYS HD2 H 1.648 0.01 1 295 31 31 LYS HD3 H 1.648 0.01 1 296 31 31 LYS HE2 H 2.868 0.01 1 297 31 31 LYS HE3 H 2.865 0.01 1 298 31 31 LYS HG2 H 1.438 0.01 1 299 31 31 LYS HG3 H 1.438 0.01 1 300 31 31 LYS CA C 59.210 0.2 1 301 31 31 LYS CB C 31.810 0.2 1 302 31 31 LYS CE C 42.157 0.2 1 303 31 31 LYS N N 121.179 0.2 1 304 32 32 GLN H H 8.874 0.01 1 305 32 32 GLN HA H 3.615 0.01 1 306 32 32 GLN HB2 H 2.069 0.01 1 307 32 32 GLN HB3 H 2.069 0.01 1 308 32 32 GLN HE21 H 7.674 0.01 1 309 32 32 GLN HE22 H 6.390 0.01 1 310 32 32 GLN CA C 59.318 0.2 1 311 32 32 GLN CB C 28.211 0.2 1 312 32 32 GLN N N 119.471 0.2 1 313 32 32 GLN NE2 N 108.410 0.2 1 314 33 33 GLN H H 7.746 0.01 1 315 33 33 GLN HA H 4.015 0.01 1 316 33 33 GLN HB2 H 2.104 0.01 1 317 33 33 GLN HB3 H 2.104 0.01 1 318 33 33 GLN HE21 H 7.617 0.01 1 319 33 33 GLN HE22 H 6.735 0.01 1 320 33 33 GLN CB C 28.434 0.2 1 321 33 33 GLN N N 117.254 0.2 1 322 33 33 GLN NE2 N 111.930 0.2 1 323 34 34 GLN H H 7.749 0.01 1 324 34 34 GLN HA H 4.001 0.01 1 325 34 34 GLN HB2 H 2.166 0.01 1 326 34 34 GLN HB3 H 2.166 0.01 1 327 34 34 GLN HE21 H 7.620 0.01 1 328 34 34 GLN HE22 H 6.766 0.01 1 329 34 34 GLN CA C 59.501 0.2 1 330 34 34 GLN CB C 28.465 0.2 1 331 34 34 GLN N N 118.996 0.2 1 332 34 34 GLN NE2 N 111.847 0.2 1 333 35 35 LEU H H 8.370 0.01 1 334 35 35 LEU HA H 4.015 0.01 1 335 35 35 LEU HB2 H 1.346 0.01 2 336 35 35 LEU HB3 H 1.999 0.01 2 337 35 35 LEU HD1 H 0.667 0.01 2 338 35 35 LEU HD2 H 0.821 0.01 2 339 35 35 LEU CA C 58.067 0.2 1 340 35 35 LEU CB C 43.134 0.2 1 341 35 35 LEU CD1 C 26.219 0.2 2 342 35 35 LEU CD2 C 22.868 0.2 2 343 35 35 LEU N N 119.707 0.2 1 344 36 36 GLU H H 8.566 0.01 1 345 36 36 GLU HA H 3.902 0.01 1 346 36 36 GLU HB2 H 1.879 0.01 2 347 36 36 GLU HB3 H 2.182 0.01 2 348 36 36 GLU HG2 H 2.148 0.01 2 349 36 36 GLU HG3 H 2.521 0.01 2 350 36 36 GLU CA C 59.711 0.2 1 351 36 36 GLU CB C 29.795 0.2 1 352 36 36 GLU CG C 38.143 0.2 1 353 36 36 GLU N N 120.297 0.2 1 354 37 37 GLU H H 8.073 0.01 1 355 37 37 GLU HA H 3.999 0.01 1 356 37 37 GLU HB2 H 2.006 0.01 2 357 37 37 GLU HB3 H 2.128 0.01 2 358 37 37 GLU CA C 59.373 0.2 1 359 37 37 GLU CB C 29.705 0.2 1 360 37 37 GLU N N 120.008 0.2 1 361 38 38 GLU H H 7.963 0.01 1 362 38 38 GLU HA H 3.996 0.01 1 363 38 38 GLU HB2 H 2.011 0.01 1 364 38 38 GLU HB3 H 2.011 0.01 1 365 38 38 GLU CA C 58.664 0.2 1 366 38 38 GLU CB C 30.091 0.2 1 367 38 38 GLU N N 118.833 0.2 1 368 39 39 ALA H H 7.643 0.01 1 369 39 39 ALA HA H 4.162 0.01 1 370 39 39 ALA HB H 1.369 0.01 1 371 39 39 ALA CA C 53.501 0.2 1 372 39 39 ALA CB C 18.990 0.2 1 373 39 39 ALA N N 120.844 0.2 1 374 40 40 ALA H H 7.540 0.01 1 375 40 40 ALA HA H 4.204 0.01 1 376 40 40 ALA HB H 1.330 0.01 1 377 40 40 ALA CA C 52.671 0.2 1 378 40 40 ALA CB C 19.386 0.2 1 379 40 40 ALA N N 120.375 0.2 1 380 41 41 LYS H H 7.739 0.01 1 381 41 41 LYS HA H 4.468 0.01 1 382 41 41 LYS HB2 H 1.696 0.01 2 383 41 41 LYS HB3 H 1.791 0.01 2 384 41 41 LYS HD2 H 1.612 0.01 1 385 41 41 LYS HD3 H 1.612 0.01 1 386 41 41 LYS HE2 H 2.901 0.01 1 387 41 41 LYS HE3 H 2.901 0.01 1 388 41 41 LYS HG2 H 1.400 0.01 2 389 41 41 LYS HG3 H 1.489 0.01 2 390 41 41 LYS CA C 54.481 0.2 1 391 41 41 LYS CB C 32.594 0.2 1 392 41 41 LYS CD C 29.614 0.2 1 393 41 41 LYS CG C 24.929 0.2 1 394 41 41 LYS N N 121.833 0.2 1 395 42 42 PRO HA H 4.145 0.01 1 396 42 42 PRO HB2 H 1.786 0.01 2 397 42 42 PRO HB3 H 2.128 0.01 2 398 42 42 PRO HD2 H 3.532 0.01 2 399 42 42 PRO HD3 H 3.696 0.01 2 400 42 42 PRO HG2 H 1.880 0.01 1 401 42 42 PRO HG3 H 1.880 0.01 1 402 42 42 PRO CA C 65.039 0.2 1 403 42 42 PRO CB C 32.379 0.2 1 404 42 42 PRO CD C 50.641 0.2 1 405 42 42 PRO CG C 27.598 0.2 1 stop_ save_