data_15671 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the TAF3 PHD domain in complex with a H3K4me3 peptide ; _BMRB_accession_number 15671 _BMRB_flat_file_name bmr15671.str _Entry_type new _Submission_date 2008-02-22 _Accession_date 2008-02-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'solution structure of the planhomeodomain of TFIID sununit TAF3 with a peptide derived from the N terminal tail of histone H3 trimethylated at K4' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'van Ingen' Hugo . . 2 'van Schaik' Frederik M.A . 3 Wienk Hans . . 4 Timmers Marc . . 5 Boelens Rolf . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 523 "13C chemical shifts" 236 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-12-22 update BMRB 'update chemical shift table' 2008-08-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15670 TAF3-PHD stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Insight into the Recognition of the H3K4me3 Mark by the TFIID Subunit TAF3' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18682226 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'van Ingen' Hugo . . 2 'van Schaik' Frederik M.A. . 3 Wienk Hans . . 4 Ballering Joost . . 5 Rehmann Holger . . 6 Deschesne Annemarie C. . 7 Kruijzer John A.W. . 8 Liskamp Rob M.J. . 9 Timmers 'H. Th. Marc' . . 10 Boelens Rolf . . stop_ _Journal_abbreviation Structure _Journal_name_full Structure _Journal_volume 16 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1245 _Page_last 1256 _Year 2008 _Details . loop_ _Keyword TFIID PHD NMR 'histone modifications' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TAF3-PHD finger' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TAF3_PHD $TAF3_PHD 'ZINC ION_1' $ZN 'ZINC ION_2' $ZN TAF3_PHD $H3K4me3 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_TAF3_PHD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TAF3_PHD _Molecular_mass 8611.966 _Mol_thiol_state 'all other bound' loop_ _Biological_function 'transcription factor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; GSHMAMAYVIRDEWGNQIWI CPGCNKPDDGSPMIGCDDCD DWYHWPCVGIMAAPPEEMQW FCPKCANKIKKDKKH ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 ALA 6 MET 7 ALA 8 TYR 9 VAL 10 ILE 11 ARG 12 ASP 13 GLU 14 TRP 15 GLY 16 ASN 17 GLN 18 ILE 19 TRP 20 ILE 21 CYS 22 PRO 23 GLY 24 CYS 25 ASN 26 LYS 27 PRO 28 ASP 29 ASP 30 GLY 31 SER 32 PRO 33 MET 34 ILE 35 GLY 36 CYS 37 ASP 38 ASP 39 CYS 40 ASP 41 ASP 42 TRP 43 TYR 44 HIS 45 TRP 46 PRO 47 CYS 48 VAL 49 GLY 50 ILE 51 MET 52 ALA 53 ALA 54 PRO 55 PRO 56 GLU 57 GLU 58 MET 59 GLN 60 TRP 61 PHE 62 CYS 63 PRO 64 LYS 65 CYS 66 ALA 67 ASN 68 LYS 69 ILE 70 LYS 71 LYS 72 ASP 73 LYS 74 LYS 75 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15670 TAF3_PHD 100.00 75 100.00 100.00 6.26e-47 PDB 2K16 "Solution Structure Of The Free Taf3 Phd Domain" 100.00 75 100.00 100.00 6.26e-47 PDB 2K17 "Solution Structure Of The Taf3 Phd Domain In Complex With A H3k4me3 Peptide" 100.00 75 100.00 100.00 6.26e-47 DBJ BAE22792 "unnamed protein product [Mus musculus]" 90.67 554 100.00 100.00 7.27e-44 DBJ BAE32543 "unnamed protein product [Mus musculus]" 90.67 932 100.00 100.00 2.74e-44 EMBL CAC34476 "TAFII140 protein [Mus musculus]" 90.67 932 100.00 100.00 2.74e-44 GB AAH89030 "TAF3 RNA polymerase II, TATA box binding protein (TBP)-associated factor, partial [Mus musculus]" 90.67 948 100.00 100.00 2.89e-44 GB AAI37618 "TAF3 RNA polymerase II, TATA box binding protein (TBP)-associated factor [Mus musculus]" 90.67 932 100.00 100.00 2.74e-44 GB AAI37619 "TAF3 RNA polymerase II, TATA box binding protein (TBP)-associated factor [Mus musculus]" 90.67 932 100.00 100.00 2.74e-44 GB AAI72366 "TAF3 RNA polymerase II, TATA box binding protein (TBP)-associated factor, 140kDa [synthetic construct]" 90.67 929 97.06 97.06 2.33e-41 GB EDL08000 "TAF3 RNA polymerase II, TATA box binding protein (TBP)-associated factor [Mus musculus]" 90.67 932 100.00 100.00 2.74e-44 REF NP_001258271 "transcription initiation factor TFIID subunit 3 [Rattus norvegicus]" 90.67 930 100.00 100.00 4.93e-44 REF NP_082024 "transcription initiation factor TFIID subunit 3 [Mus musculus]" 90.67 932 100.00 100.00 2.74e-44 REF NP_114129 "transcription initiation factor TFIID subunit 3 [Homo sapiens]" 90.67 929 97.06 97.06 2.33e-41 REF XP_001157768 "PREDICTED: transcription initiation factor TFIID subunit 3 [Pan troglodytes]" 90.67 931 97.06 97.06 2.49e-41 REF XP_002808540 "PREDICTED: LOW QUALITY PROTEIN: transcription initiation factor TFIID subunit 3-like [Macaca mulatta]" 90.67 1116 98.53 98.53 2.43e-42 SP Q5HZG4 "RecName: Full=Transcription initiation factor TFIID subunit 3; AltName: Full=140 kDa TATA box-binding protein-associated factor" 90.67 932 100.00 100.00 2.74e-44 SP Q5VWG9 "RecName: Full=Transcription initiation factor TFIID subunit 3; AltName: Full=140 kDa TATA box-binding protein-associated factor" 90.67 929 97.06 97.06 2.33e-41 stop_ save_ save_H3K4me3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common H3K4me3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence ARTXQTARKSTGG loop_ _Residue_seq_code _Residue_label 1 ALA 2 ARG 3 THR 4 M3L 5 GLN 6 THR 7 ALA 8 ARG 9 LYS 10 SER 11 THR 12 GLY 13 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 SWS P68431 . . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_M3L _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-TRIMETHYLLYSINE _BMRB_code . _PDB_code M3L _Standard_residue_derivative M3L _Molecular_mass 189.275 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 19:45:28 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N N 0 . ? CA CA C S 0 . ? CB CB C N 0 . ? CG CG C N 0 . ? CD CD C N 0 . ? CE CE C N 0 . ? NZ NZ N N 1 . ? C C C N 0 . ? O O O N 0 . ? OXT OXT O N 0 . ? CM1 CM1 C N 0 . ? CM2 CM2 C N 0 . ? CM3 CM3 C N 0 . ? H H H N 0 . ? H2 H2 H N 0 . ? HA HA H N 0 . ? HB2 HB2 H N 0 . ? HB3 HB3 H N 0 . ? HG2 HG2 H N 0 . ? HG3 HG3 H N 0 . ? HD2 HD2 H N 0 . ? HD3 HD3 H N 0 . ? HE2 HE2 H N 0 . ? HE3 HE3 H N 0 . ? HXT HXT H N 0 . ? HM11 HM11 H N 0 . ? HM12 HM12 H N 0 . ? HM13 HM13 H N 0 . ? HM21 HM21 H N 0 . ? HM22 HM22 H N 0 . ? HM23 HM23 H N 0 . ? HM31 HM31 H N 0 . ? HM32 HM32 H N 0 . ? HM33 HM33 H N 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE NZ ? ? SING CE HE2 ? ? SING CE HE3 ? ? SING NZ CM1 ? ? SING NZ CM2 ? ? SING NZ CM3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CM1 HM11 ? ? SING CM1 HM12 ? ? SING CM1 HM13 ? ? SING CM2 HM21 ? ? SING CM2 HM22 ? ? SING CM2 HM23 ? ? SING CM3 HM31 ? ? SING CM3 HM32 ? ? SING CM3 HM33 ? ? stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 21:22:05 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN N 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TAF3_PHD . 10090 Eukaryota Metazoa Mus musculus $H3K4me3 . 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_type _Vector_name $TAF3_PHD 'recombinant technology' . . . BL21 p 15670 $H3K4me3 'chemical synthesis' . . . . . . 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 $TAF3_PHD 0.4 mM '[U-13C; U-15N]' $H3K4me3 0.4 mM '[U-13C; U-15N]' 'potassium chloride' 150 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' ZnCl2 0.01 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . 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 . loop_ _Vendor _Address _Electronic_address Goddard . . 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 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 temperature 293 . K pH 7 . pH pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'all shifts referenced via 1H water shift and calibrated temperature' loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.751 internal direct . . . 1.000000000 water C 13 protons ppm 0.00 na indirect . . . 0.251449530 water N 15 protons ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H 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 TAF3_PHD _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 1 850 1 GLY HA2 H 3.902 0.002 2 2 850 1 GLY HA3 H 3.902 0.002 2 3 850 1 GLY CA C 43.693 0.001 1 4 851 2 SER HA H 4.523 0.003 1 5 851 2 SER HB2 H 3.865 0.006 2 6 851 2 SER HB3 H 3.865 0.006 2 7 851 2 SER CA C 58.400 0.012 1 8 851 2 SER CB C 63.991 0.000 1 9 852 3 HIS HA H 4.690 0.003 . 10 852 3 HIS HB2 H 3.142 0.004 . 11 852 3 HIS HB3 H 3.209 0.004 . 12 852 3 HIS HD2 H 7.117 0.007 . 13 852 3 HIS HE1 H 8.060 0.005 . 14 852 3 HIS CA C 56.420 0.008 . 15 852 3 HIS CB C 30.354 0.098 . 16 852 3 HIS CD2 C 119.994 0.000 . 17 852 3 HIS CE1 C 138.066 0.000 . 18 853 4 MET H H 8.381 0.000 1 19 853 4 MET HA H 4.446 0.003 1 20 853 4 MET CA C 55.618 0.120 1 21 853 4 MET CB C 32.684 0.000 1 22 853 4 MET N N 122.067 0.009 1 23 854 5 ALA H H 8.389 0.006 1 24 854 5 ALA HA H 4.338 0.004 1 25 854 5 ALA HB H 1.422 0.001 . 26 854 5 ALA CA C 52.657 0.006 1 27 854 5 ALA CB C 19.185 0.110 1 28 854 5 ALA N N 125.650 0.036 1 29 855 6 MET H H 8.325 0.005 1 30 855 6 MET HA H 4.433 0.006 1 31 855 6 MET HB2 H 2.044 0.001 2 32 855 6 MET HB3 H 1.966 0.004 2 33 855 6 MET HG2 H 2.507 0.000 2 34 855 6 MET HG3 H 2.507 0.000 2 35 855 6 MET CA C 55.336 0.078 1 36 855 6 MET CB C 32.906 0.136 1 37 855 6 MET N N 119.690 0.020 1 38 856 7 ALA H H 8.132 0.005 1 39 856 7 ALA HA H 4.285 0.006 1 40 856 7 ALA HB H 1.326 0.001 . 41 856 7 ALA CA C 52.588 0.039 1 42 856 7 ALA CB C 19.739 0.139 1 43 856 7 ALA N N 124.523 0.030 1 44 857 8 TYR H H 8.503 0.005 1 45 857 8 TYR HA H 4.531 0.003 1 46 857 8 TYR HB2 H 2.858 0.004 2 47 857 8 TYR HB3 H 3.654 0.005 2 48 857 8 TYR HD1 H 7.063 0.003 3 49 857 8 TYR HD2 H 7.063 0.003 3 50 857 8 TYR HE1 H 6.853 0.002 3 51 857 8 TYR HE2 H 6.853 0.002 3 52 857 8 TYR CA C 58.131 0.080 1 53 857 8 TYR CB C 37.735 0.070 1 54 857 8 TYR CD1 C 133.206 0.005 3 55 857 8 TYR CE1 C 118.161 0.024 3 56 857 8 TYR N N 118.674 0.022 1 57 858 9 VAL H H 7.320 0.003 1 58 858 9 VAL HA H 4.361 0.005 1 59 858 9 VAL HB H 1.673 0.002 1 60 858 9 VAL HG1 H 0.492 0.001 . 61 858 9 VAL HG2 H 0.365 0.001 . 62 858 9 VAL CA C 61.519 0.115 1 63 858 9 VAL CB C 33.707 0.038 1 64 858 9 VAL CG1 C 20.364 0.008 2 65 858 9 VAL CG2 C 20.558 0.015 2 66 858 9 VAL N N 119.301 0.034 1 67 859 10 ILE H H 8.669 0.004 1 68 859 10 ILE HA H 4.366 0.005 1 69 859 10 ILE HB H 1.849 0.002 1 70 859 10 ILE HD1 H 0.805 0.002 . 71 859 10 ILE HG12 H 1.331 0.004 2 72 859 10 ILE HG13 H 1.037 0.006 2 73 859 10 ILE HG2 H 0.809 0.002 . 74 859 10 ILE CA C 60.094 0.078 1 75 859 10 ILE CB C 40.242 0.115 1 76 859 10 ILE CD1 C 13.278 0.004 1 77 859 10 ILE CG1 C 26.911 0.065 1 78 859 10 ILE CG2 C 17.757 0.031 1 79 859 10 ILE N N 124.599 0.031 1 80 860 11 ARG H H 8.199 0.005 1 81 860 11 ARG HA H 5.160 0.003 1 82 860 11 ARG HB2 H 1.588 0.002 2 83 860 11 ARG HB3 H 1.588 0.002 2 84 860 11 ARG HD2 H 3.038 0.004 2 85 860 11 ARG HD3 H 3.038 0.004 2 86 860 11 ARG HG2 H 1.465 0.006 2 87 860 11 ARG HG3 H 1.390 0.001 2 88 860 11 ARG CA C 54.230 0.084 1 89 860 11 ARG CB C 33.050 0.040 1 90 860 11 ARG CD C 43.329 0.011 1 91 860 11 ARG CG C 27.668 0.027 1 92 860 11 ARG N N 122.178 0.022 1 93 861 12 ASP H H 8.546 0.004 1 94 861 12 ASP HA H 4.613 0.002 1 95 861 12 ASP HB2 H 2.724 0.005 2 96 861 12 ASP HB3 H 3.304 0.002 2 97 861 12 ASP CA C 52.663 0.014 1 98 861 12 ASP CB C 41.515 0.050 1 99 861 12 ASP N N 122.441 0.037 1 100 862 13 GLU H H 8.918 0.004 1 101 862 13 GLU HA H 3.942 0.004 1 102 862 13 GLU HB2 H 1.513 0.002 2 103 862 13 GLU HB3 H 1.412 0.004 2 104 862 13 GLU HG2 H 1.253 0.010 2 105 862 13 GLU HG3 H 1.253 0.010 2 106 862 13 GLU CA C 58.121 0.043 1 107 862 13 GLU CB C 28.675 0.084 1 108 862 13 GLU CG C 34.895 0.022 1 109 862 13 GLU N N 117.521 0.040 1 110 863 14 TRP H H 8.001 0.005 1 111 863 14 TRP HA H 4.760 0.004 1 112 863 14 TRP HB2 H 3.179 0.003 2 113 863 14 TRP HB3 H 3.556 0.002 2 114 863 14 TRP HD1 H 7.257 0.003 1 115 863 14 TRP HE1 H 10.070 0.003 1 116 863 14 TRP HE3 H 7.665 0.003 1 117 863 14 TRP HH2 H 7.220 0.004 1 118 863 14 TRP HZ2 H 7.461 0.006 1 119 863 14 TRP HZ3 H 7.169 0.003 1 120 863 14 TRP CA C 57.033 0.026 1 121 863 14 TRP CB C 29.102 0.079 1 122 863 14 TRP CD1 C 126.963 0.061 1 123 863 14 TRP CE3 C 120.733 0.000 1 124 863 14 TRP CH2 C 124.748 0.000 1 125 863 14 TRP CZ2 C 114.733 0.088 1 126 863 14 TRP CZ3 C 122.149 0.000 1 127 863 14 TRP N N 120.482 0.021 1 128 863 14 TRP NE1 N 129.131 0.009 1 129 864 15 GLY H H 8.114 0.006 1 130 864 15 GLY HA2 H 4.327 0.005 2 131 864 15 GLY HA3 H 3.630 0.001 2 132 864 15 GLY CA C 45.312 0.021 1 133 864 15 GLY N N 107.765 0.022 1 134 865 16 ASN H H 8.840 0.005 1 135 865 16 ASN HA H 4.766 0.005 1 136 865 16 ASN HB2 H 3.031 0.003 2 137 865 16 ASN HB3 H 2.722 0.003 2 138 865 16 ASN HD21 H 8.848 0.001 2 139 865 16 ASN HD22 H 7.281 0.001 2 140 865 16 ASN CA C 53.269 0.027 1 141 865 16 ASN CB C 38.815 0.030 1 142 865 16 ASN N N 121.269 0.024 1 143 865 16 ASN ND2 N 118.532 0.014 1 144 866 17 GLN H H 8.663 0.009 1 145 866 17 GLN HA H 4.565 0.007 1 146 866 17 GLN HB2 H 1.467 0.003 2 147 866 17 GLN HB3 H 1.782 0.004 2 148 866 17 GLN HE21 H 6.804 0.005 2 149 866 17 GLN HE22 H 6.856 0.005 2 150 866 17 GLN HG2 H 1.550 0.008 2 151 866 17 GLN HG3 H 2.061 0.004 2 152 866 17 GLN CA C 56.172 0.086 1 153 866 17 GLN CB C 30.152 0.082 1 154 866 17 GLN CG C 34.373 0.031 1 155 866 17 GLN N N 121.423 0.023 1 156 866 17 GLN NE2 N 111.320 0.024 1 157 867 18 ILE H H 8.560 0.005 1 158 867 18 ILE HA H 4.481 0.003 1 159 867 18 ILE HB H 1.700 0.003 1 160 867 18 ILE HD1 H 0.857 0.004 . 161 867 18 ILE HG12 H 1.435 0.003 2 162 867 18 ILE HG13 H 1.132 0.002 2 163 867 18 ILE HG2 H 0.972 0.002 . 164 867 18 ILE CA C 60.093 0.077 1 165 867 18 ILE CB C 40.590 0.073 1 166 867 18 ILE CD1 C 13.233 0.013 1 167 867 18 ILE CG1 C 27.220 0.010 1 168 867 18 ILE CG2 C 17.644 0.020 1 169 867 18 ILE N N 124.635 0.020 1 170 868 19 TRP H H 8.948 0.004 1 171 868 19 TRP HA H 4.803 0.009 1 172 868 19 TRP HB2 H 2.813 0.004 2 173 868 19 TRP HB3 H 3.046 0.003 2 174 868 19 TRP HD1 H 7.764 0.004 1 175 868 19 TRP HE1 H 10.571 0.004 1 176 868 19 TRP HE3 H 7.865 0.003 1 177 868 19 TRP HH2 H 7.154 0.003 1 178 868 19 TRP HZ2 H 7.456 0.006 1 179 868 19 TRP HZ3 H 7.119 0.004 1 180 868 19 TRP CA C 59.161 0.088 1 181 868 19 TRP CB C 31.670 0.063 1 182 868 19 TRP CD1 C 128.404 0.049 1 183 868 19 TRP CE3 C 122.105 0.000 1 184 868 19 TRP CH2 C 124.440 0.000 1 185 868 19 TRP CZ2 C 114.674 0.063 1 186 868 19 TRP N N 127.871 0.033 1 187 868 19 TRP NE1 N 130.308 0.013 1 188 869 20 ILE H H 8.702 0.004 1 189 869 20 ILE HA H 4.087 0.004 1 190 869 20 ILE HB H 1.794 0.002 1 191 869 20 ILE HD1 H 0.636 0.003 . 192 869 20 ILE HG12 H 1.329 0.003 2 193 869 20 ILE HG13 H 1.086 0.004 2 194 869 20 ILE HG2 H 0.627 0.002 . 195 869 20 ILE CA C 58.467 0.007 1 196 869 20 ILE CB C 39.108 0.007 1 197 869 20 ILE CD1 C 11.278 0.024 1 198 869 20 ILE CG1 C 27.142 0.023 1 199 869 20 ILE CG2 C 17.153 0.020 1 200 869 20 ILE N N 121.947 0.057 1 201 870 21 CYS H H 7.979 0.004 . 202 870 21 CYS HA H 5.252 0.003 . 203 870 21 CYS HB2 H 1.941 0.004 . 204 870 21 CYS HB3 H 3.568 0.004 . 205 870 21 CYS CA C 55.646 0.026 . 206 870 21 CYS CB C 32.443 0.014 . 207 870 21 CYS N N 130.140 0.020 . 208 871 22 PRO HA H 4.208 0.003 1 209 871 22 PRO HB2 H 1.989 0.005 2 210 871 22 PRO HB3 H 1.711 0.004 2 211 871 22 PRO HD2 H 1.518 0.003 2 212 871 22 PRO HD3 H 4.408 0.006 2 213 871 22 PRO HG2 H 1.459 0.005 2 214 871 22 PRO HG3 H 1.101 0.003 2 215 871 22 PRO CA C 63.157 0.086 1 216 871 22 PRO CB C 31.835 0.087 1 217 871 22 PRO CD C 50.768 0.015 1 218 871 22 PRO CG C 27.879 0.002 1 219 872 23 GLY H H 8.790 0.008 1 220 872 23 GLY HA2 H 4.271 0.002 2 221 872 23 GLY HA3 H 3.859 0.003 2 222 872 23 GLY CA C 46.228 0.043 1 223 872 23 GLY N N 108.005 0.013 1 224 873 24 CYS H H 7.686 0.005 . 225 873 24 CYS HA H 5.079 0.004 . 226 873 24 CYS HB2 H 3.224 0.001 . 227 873 24 CYS HB3 H 3.259 0.003 . 228 873 24 CYS CA C 57.457 0.067 . 229 873 24 CYS CB C 32.356 0.079 . 230 873 24 CYS N N 116.674 0.038 . 231 874 25 ASN H H 8.949 0.006 1 232 874 25 ASN HA H 4.413 0.003 1 233 874 25 ASN HB2 H 2.925 0.003 2 234 874 25 ASN HB3 H 3.170 0.003 2 235 874 25 ASN HD21 H 7.502 0.001 2 236 874 25 ASN HD22 H 6.784 0.002 2 237 874 25 ASN CA C 55.424 0.086 1 238 874 25 ASN CB C 37.901 0.070 1 239 874 25 ASN N N 120.353 0.021 1 240 874 25 ASN ND2 N 112.094 0.028 1 241 875 26 LYS H H 8.581 0.005 1 242 875 26 LYS HA H 5.040 0.004 1 243 875 26 LYS HB2 H 2.421 0.005 2 244 875 26 LYS HB3 H 2.093 0.004 2 245 875 26 LYS HD2 H 1.762 0.005 2 246 875 26 LYS HD3 H 1.762 0.005 2 247 875 26 LYS HE2 H 3.079 0.004 2 248 875 26 LYS HE3 H 3.079 0.004 2 249 875 26 LYS HG2 H 1.491 0.007 2 250 875 26 LYS HG3 H 1.668 0.004 2 251 875 26 LYS CA C 53.909 0.021 1 252 875 26 LYS CB C 33.027 0.051 1 253 875 26 LYS CD C 28.988 0.036 1 254 875 26 LYS CE C 42.451 0.049 1 255 875 26 LYS CG C 25.017 0.015 1 256 875 26 LYS N N 119.499 0.020 1 257 876 27 PRO HA H 5.087 0.003 1 258 876 27 PRO HB2 H 2.207 0.004 2 259 876 27 PRO HB3 H 2.047 0.004 2 260 876 27 PRO HD2 H 3.840 0.002 2 261 876 27 PRO HD3 H 3.748 0.002 2 262 876 27 PRO HG2 H 1.978 0.003 2 263 876 27 PRO HG3 H 1.978 0.003 2 264 876 27 PRO CA C 62.288 0.012 1 265 876 27 PRO CB C 33.497 0.044 1 266 876 27 PRO CD C 50.954 0.007 1 267 876 27 PRO CG C 27.200 0.004 1 268 877 28 ASP H H 8.251 0.005 1 269 877 28 ASP HA H 4.559 0.007 1 270 877 28 ASP HB2 H 2.589 0.003 2 271 877 28 ASP HB3 H 3.025 0.009 2 272 877 28 ASP CA C 54.850 0.021 1 273 877 28 ASP CB C 42.555 0.089 1 274 877 28 ASP N N 119.646 0.041 1 275 878 29 ASP H H 9.437 0.005 1 276 878 29 ASP HA H 4.843 0.007 1 277 878 29 ASP HB2 H 3.166 0.003 2 278 878 29 ASP HB3 H 2.596 0.002 2 279 878 29 ASP CA C 52.561 0.049 1 280 878 29 ASP CB C 41.321 0.021 1 281 878 29 ASP N N 130.400 0.039 1 282 879 30 GLY H H 8.731 0.008 1 283 879 30 GLY HA2 H 4.378 0.001 2 284 879 30 GLY HA3 H 3.783 0.003 2 285 879 30 GLY CA C 45.369 0.032 1 286 879 30 GLY N N 110.921 0.005 1 287 880 31 SER H H 8.334 0.004 1 288 880 31 SER HA H 4.594 0.002 1 289 880 31 SER HB2 H 3.955 0.003 2 290 880 31 SER HB3 H 4.068 0.002 2 291 880 31 SER CA C 58.218 0.009 1 292 880 31 SER CB C 61.164 0.032 1 293 880 31 SER N N 118.131 0.042 1 294 881 32 PRO HA H 4.488 0.004 1 295 881 32 PRO HB2 H 0.295 0.002 2 296 881 32 PRO HB3 H -0.158 0.003 2 297 881 32 PRO HD2 H 3.621 0.004 2 298 881 32 PRO HD3 H 3.468 0.005 2 299 881 32 PRO HG2 H 1.308 0.002 2 300 881 32 PRO HG3 H 1.352 0.002 2 301 881 32 PRO CA C 64.383 0.042 1 302 881 32 PRO CB C 30.222 0.040 1 303 881 32 PRO CD C 50.044 0.024 1 304 881 32 PRO CG C 27.680 0.010 1 305 882 33 MET H H 8.637 0.003 1 306 882 33 MET HA H 5.717 0.003 1 307 882 33 MET HB2 H 2.370 0.005 2 308 882 33 MET HB3 H 1.787 0.005 2 309 882 33 MET HE H 1.437 0.001 . 310 882 33 MET HG2 H 1.939 0.004 2 311 882 33 MET HG3 H 2.993 0.002 2 312 882 33 MET CA C 54.753 0.035 1 313 882 33 MET CB C 42.358 0.024 1 314 882 33 MET CE C 17.741 0.005 1 315 882 33 MET CG C 34.667 0.035 1 316 882 33 MET N N 119.268 0.053 1 317 883 34 ILE H H 9.824 0.009 1 318 883 34 ILE HA H 5.199 0.002 1 319 883 34 ILE HB H 1.146 0.003 1 320 883 34 ILE HD1 H -0.399 0.003 . 321 883 34 ILE HG12 H 1.345 0.000 2 322 883 34 ILE HG13 H 0.362 0.003 2 323 883 34 ILE HG2 H -0.274 0.005 . 324 883 34 ILE CA C 59.472 0.126 1 325 883 34 ILE CB C 43.191 0.025 1 326 883 34 ILE CD1 C 14.845 0.011 1 327 883 34 ILE CG1 C 27.352 0.014 1 328 883 34 ILE CG2 C 12.685 0.011 1 329 883 34 ILE N N 125.246 0.048 1 330 884 35 GLY H H 7.558 0.005 1 331 884 35 GLY HA2 H 3.697 0.003 2 332 884 35 GLY HA3 H 1.044 0.003 2 333 884 35 GLY CA C 42.848 0.030 1 334 884 35 GLY N N 115.216 0.048 1 335 885 36 CYS H H 8.724 0.004 . 336 885 36 CYS HA H 4.547 0.004 . 337 885 36 CYS HB2 H 3.526 0.006 . 338 885 36 CYS HB3 H 2.834 0.004 . 339 885 36 CYS CA C 60.279 0.054 . 340 885 36 CYS CB C 31.492 0.114 . 341 885 36 CYS N N 126.228 0.040 . 342 886 37 ASP H H 9.144 0.005 1 343 886 37 ASP HA H 4.739 0.005 1 344 886 37 ASP HB2 H 1.890 0.002 2 345 886 37 ASP HB3 H 2.749 0.003 2 346 886 37 ASP CA C 57.594 0.095 1 347 886 37 ASP CB C 41.263 0.034 1 348 886 37 ASP N N 129.754 0.029 1 349 887 38 ASP H H 9.652 0.006 1 350 887 38 ASP HA H 5.155 0.003 1 351 887 38 ASP HB2 H 2.649 0.007 2 352 887 38 ASP HB3 H 3.795 0.002 2 353 887 38 ASP CA C 56.255 0.127 1 354 887 38 ASP CB C 43.317 0.041 1 355 887 38 ASP N N 123.885 0.019 1 356 888 39 CYS H H 8.257 0.006 . 357 888 39 CYS HA H 4.697 0.005 . 358 888 39 CYS HB2 H 3.298 0.002 . 359 888 39 CYS HB3 H 2.768 0.004 . 360 888 39 CYS CA C 60.392 0.043 . 361 888 39 CYS CB C 32.199 0.053 . 362 888 39 CYS N N 119.447 0.032 . 363 889 40 ASP H H 7.874 0.004 1 364 889 40 ASP HA H 4.973 0.010 1 365 889 40 ASP HB2 H 3.349 0.004 2 366 889 40 ASP HB3 H 2.649 0.007 2 367 889 40 ASP CA C 56.256 0.171 1 368 889 40 ASP CB C 42.159 0.026 1 369 889 40 ASP N N 119.322 0.013 1 370 890 41 ASP H H 8.736 0.004 1 371 890 41 ASP HA H 5.204 0.004 1 372 890 41 ASP HB2 H 2.583 0.005 2 373 890 41 ASP HB3 H 3.054 0.002 2 374 890 41 ASP CA C 56.153 0.136 1 375 890 41 ASP CB C 42.613 0.090 1 376 890 41 ASP N N 120.665 0.025 1 377 891 42 TRP H H 9.211 0.004 1 378 891 42 TRP HA H 5.402 0.003 1 379 891 42 TRP HB2 H 2.846 0.004 2 380 891 42 TRP HB3 H 2.713 0.008 2 381 891 42 TRP HD1 H 7.420 0.004 1 382 891 42 TRP HE1 H 10.001 0.003 1 383 891 42 TRP HE3 H 7.028 0.002 1 384 891 42 TRP HH2 H 6.778 0.005 1 385 891 42 TRP HZ2 H 7.287 0.003 1 386 891 42 TRP HZ3 H 6.557 0.003 1 387 891 42 TRP CA C 56.738 0.022 1 388 891 42 TRP CB C 31.376 0.081 1 389 891 42 TRP CD1 C 128.786 0.064 1 390 891 42 TRP CE3 C 119.012 0.010 1 391 891 42 TRP CH2 C 123.612 0.039 1 392 891 42 TRP CZ2 C 114.588 0.047 1 393 891 42 TRP CZ3 C 121.730 0.024 1 394 891 42 TRP N N 120.295 0.028 1 395 891 42 TRP NE1 N 130.833 0.010 1 396 892 43 TYR H H 9.187 0.006 1 397 892 43 TYR HA H 5.724 0.005 1 398 892 43 TYR HB2 H 2.962 0.005 2 399 892 43 TYR HB3 H 2.683 0.007 2 400 892 43 TYR HD1 H 7.020 0.000 3 401 892 43 TYR HD2 H 7.020 0.000 3 402 892 43 TYR HE1 H 6.851 0.000 3 403 892 43 TYR HE2 H 6.851 0.000 3 404 892 43 TYR CA C 54.706 0.014 1 405 892 43 TYR CB C 43.418 0.098 1 406 892 43 TYR N N 116.363 0.036 1 407 893 44 HIS H H 9.252 0.005 . 408 893 44 HIS HA H 5.046 0.002 . 409 893 44 HIS HB2 H 4.406 0.004 . 410 893 44 HIS HB3 H 3.771 0.006 . 411 893 44 HIS HD2 H 7.570 0.003 . 412 893 44 HIS HE1 H 7.521 0.002 . 413 893 44 HIS HE2 H 10.577 0.004 . 414 893 44 HIS CA C 58.476 0.018 . 415 893 44 HIS CB C 31.256 0.051 . 416 893 44 HIS CD2 C 119.379 0.001 . 417 893 44 HIS CE1 C 139.470 0.010 . 418 893 44 HIS N N 120.765 0.046 . 419 893 44 HIS ND1 N 164.391 0.000 . 420 894 45 TRP H H 8.283 0.005 1 421 894 45 TRP HA H 4.421 0.003 1 422 894 45 TRP HB2 H 3.819 0.003 2 423 894 45 TRP HB3 H 3.186 0.002 2 424 894 45 TRP HD1 H 6.453 0.006 1 425 894 45 TRP HE1 H 8.001 0.002 1 426 894 45 TRP HE3 H 7.303 0.004 1 427 894 45 TRP HH2 H 7.245 0.003 1 428 894 45 TRP HZ2 H 7.168 0.003 1 429 894 45 TRP HZ3 H 7.008 0.003 1 430 894 45 TRP CA C 61.077 0.021 1 431 894 45 TRP CB C 25.480 0.018 1 432 894 45 TRP CD1 C 120.913 0.000 1 433 894 45 TRP CE3 C 121.764 0.011 1 434 894 45 TRP CH2 C 125.900 0.144 1 435 894 45 TRP CZ2 C 112.254 0.069 1 436 894 45 TRP CZ3 C 121.635 0.084 1 437 894 45 TRP N N 122.268 0.037 1 438 894 45 TRP NE1 N 121.998 0.008 1 439 895 46 PRO HA H 4.534 0.004 1 440 895 46 PRO HB2 H 2.081 0.003 2 441 895 46 PRO HB3 H 2.467 0.004 2 442 895 46 PRO HD2 H 4.252 0.003 2 443 895 46 PRO HD3 H 4.028 0.005 2 444 895 46 PRO HG2 H 2.143 0.003 2 445 895 46 PRO HG3 H 2.220 0.004 2 446 895 46 PRO CA C 65.799 0.014 1 447 895 46 PRO CB C 30.719 0.093 1 448 895 46 PRO CD C 50.999 0.012 1 449 895 46 PRO CG C 28.395 0.071 1 450 896 47 CYS H H 7.303 0.006 . 451 896 47 CYS HA H 4.283 0.004 . 452 896 47 CYS HB2 H 3.623 0.003 . 453 896 47 CYS HB3 H 3.281 0.003 . 454 896 47 CYS CA C 62.965 0.044 . 455 896 47 CYS CB C 29.062 0.103 . 456 896 47 CYS N N 117.589 0.028 . 457 897 48 VAL H H 7.589 0.006 1 458 897 48 VAL HA H 4.730 0.004 1 459 897 48 VAL HB H 2.762 0.003 1 460 897 48 VAL HG1 H 0.719 0.002 . 461 897 48 VAL HG2 H 0.721 0.001 . 462 897 48 VAL CA C 60.135 0.065 1 463 897 48 VAL CB C 31.672 0.133 1 464 897 48 VAL CG1 C 23.843 0.013 2 465 897 48 VAL CG2 C 18.168 0.027 2 466 897 48 VAL N N 108.649 0.027 1 467 898 49 GLY H H 7.504 0.008 1 468 898 49 GLY HA2 H 3.998 0.002 2 469 898 49 GLY HA3 H 3.856 0.003 2 470 898 49 GLY CA C 47.008 0.025 1 471 898 49 GLY N N 108.886 0.010 1 472 899 50 ILE H H 7.803 0.006 1 473 899 50 ILE HA H 4.095 0.004 1 474 899 50 ILE HB H 1.359 0.004 1 475 899 50 ILE HD1 H 0.131 0.002 . 476 899 50 ILE HG12 H 0.957 0.004 2 477 899 50 ILE HG13 H 0.768 0.004 2 478 899 50 ILE HG2 H -0.136 0.002 . 479 899 50 ILE CA C 59.671 0.063 1 480 899 50 ILE CB C 37.790 0.063 1 481 899 50 ILE CD1 C 11.016 0.008 1 482 899 50 ILE CG1 C 26.560 0.017 1 483 899 50 ILE CG2 C 16.298 0.010 1 484 899 50 ILE N N 120.019 0.027 1 485 900 51 MET H H 8.755 0.006 1 486 900 51 MET HA H 4.715 0.004 1 487 900 51 MET HB2 H 2.199 0.003 2 488 900 51 MET HB3 H 1.916 0.003 2 489 900 51 MET HG2 H 2.479 0.002 2 490 900 51 MET HG3 H 2.634 0.004 2 491 900 51 MET CA C 54.754 0.031 1 492 900 51 MET CB C 33.662 0.087 1 493 900 51 MET CG C 32.262 0.051 1 494 900 51 MET N N 123.503 0.065 1 495 901 52 ALA H H 7.262 0.010 1 496 901 52 ALA HA H 4.371 0.004 1 497 901 52 ALA HB H 1.252 0.001 . 498 901 52 ALA CA C 50.607 0.047 1 499 901 52 ALA CB C 21.427 0.124 1 500 901 52 ALA N N 121.425 0.032 1 501 902 53 ALA H H 8.562 0.006 1 502 902 53 ALA HA H 3.522 0.004 1 503 902 53 ALA HB H 1.368 0.002 . 504 902 53 ALA CA C 50.709 0.008 1 505 902 53 ALA CB C 17.455 0.009 1 506 902 53 ALA N N 124.289 0.021 1 507 903 54 PRO HA H 4.622 0.002 1 508 903 54 PRO HB2 H 1.603 0.005 2 509 903 54 PRO HB3 H 2.457 0.001 2 510 903 54 PRO HD2 H 3.068 0.004 2 511 903 54 PRO HD3 H 3.168 0.003 2 512 903 54 PRO HG2 H 1.526 0.005 2 513 903 54 PRO HG3 H 1.639 0.007 2 514 903 54 PRO CA C 61.157 0.012 1 515 903 54 PRO CB C 30.282 0.025 1 516 903 54 PRO CD C 49.895 0.012 1 517 903 54 PRO CG C 27.127 0.026 1 518 904 55 PRO HA H 4.403 0.003 1 519 904 55 PRO HB2 H 1.787 0.004 2 520 904 55 PRO HB3 H 2.493 0.002 2 521 904 55 PRO HD2 H 3.838 0.005 2 522 904 55 PRO HD3 H 3.585 0.003 2 523 904 55 PRO HG2 H 2.052 0.004 2 524 904 55 PRO HG3 H 2.136 0.004 2 525 904 55 PRO CA C 63.536 0.079 1 526 904 55 PRO CB C 32.123 0.083 1 527 904 55 PRO CD C 50.455 0.010 1 528 904 55 PRO CG C 28.081 0.061 1 529 905 56 GLU H H 8.845 0.005 1 530 905 56 GLU HA H 3.967 0.004 1 531 905 56 GLU HB2 H 2.101 0.005 2 532 905 56 GLU HB3 H 2.062 0.003 2 533 905 56 GLU HG2 H 2.425 0.007 2 534 905 56 GLU HG3 H 2.386 0.006 2 535 905 56 GLU CA C 60.127 0.041 1 536 905 56 GLU CB C 29.892 0.060 1 537 905 56 GLU CG C 36.588 0.004 1 538 905 56 GLU N N 124.405 0.025 1 539 906 57 GLU H H 9.241 0.004 1 540 906 57 GLU HA H 4.245 0.003 1 541 906 57 GLU HB2 H 2.041 0.004 2 542 906 57 GLU HB3 H 2.133 0.002 2 543 906 57 GLU HG2 H 2.338 0.005 2 544 906 57 GLU HG3 H 2.233 0.005 2 545 906 57 GLU CA C 57.285 0.049 1 546 906 57 GLU CB C 28.748 0.108 1 547 906 57 GLU CG C 36.051 0.022 1 548 906 57 GLU N N 115.138 0.034 1 549 907 58 MET H H 7.633 0.005 1 550 907 58 MET HA H 4.439 0.005 1 551 907 58 MET HB2 H 2.009 0.003 2 552 907 58 MET HB3 H 2.110 0.004 2 553 907 58 MET HG2 H 2.685 0.002 2 554 907 58 MET HG3 H 2.685 0.002 2 555 907 58 MET CA C 55.462 0.091 1 556 907 58 MET CB C 34.392 0.070 1 557 907 58 MET CG C 31.946 0.017 1 558 907 58 MET N N 121.244 0.027 1 559 908 59 GLN H H 8.635 0.003 1 560 908 59 GLN HA H 4.378 0.005 1 561 908 59 GLN HB2 H 1.908 0.003 2 562 908 59 GLN HB3 H 1.722 0.003 2 563 908 59 GLN HE21 H 6.994 0.002 2 564 908 59 GLN HE22 H 7.660 0.003 2 565 908 59 GLN HG2 H 2.432 0.005 2 566 908 59 GLN HG3 H 2.231 0.002 2 567 908 59 GLN CA C 56.224 0.077 1 568 908 59 GLN CB C 31.529 0.068 1 569 908 59 GLN CG C 35.323 0.019 1 570 908 59 GLN N N 125.641 0.023 1 571 908 59 GLN NE2 N 112.467 0.018 1 572 909 60 TRP H H 8.831 0.007 1 573 909 60 TRP HA H 4.363 0.003 1 574 909 60 TRP HB2 H 2.577 0.002 2 575 909 60 TRP HB3 H 3.180 0.004 2 576 909 60 TRP HD1 H 7.138 0.003 1 577 909 60 TRP HE1 H 10.010 0.003 1 578 909 60 TRP HE3 H 7.213 0.002 1 579 909 60 TRP HH2 H 6.177 0.002 1 580 909 60 TRP HZ2 H 6.942 0.002 1 581 909 60 TRP HZ3 H 6.572 0.001 1 582 909 60 TRP CA C 59.309 0.159 1 583 909 60 TRP CB C 31.758 0.033 1 584 909 60 TRP CD1 C 126.094 0.000 1 585 909 60 TRP CE3 C 122.189 0.000 1 586 909 60 TRP CH2 C 122.576 0.001 1 587 909 60 TRP CZ2 C 113.609 0.000 1 588 909 60 TRP CZ3 C 120.058 0.000 1 589 909 60 TRP N N 123.177 0.036 1 590 909 60 TRP NE1 N 128.884 0.009 1 591 910 61 PHE H H 6.678 0.006 1 592 910 61 PHE HA H 5.253 0.003 1 593 910 61 PHE HB2 H 2.547 0.004 2 594 910 61 PHE HB3 H 2.222 0.005 2 595 910 61 PHE HD1 H 7.023 0.003 3 596 910 61 PHE HD2 H 7.023 0.003 3 597 910 61 PHE HE1 H 7.072 0.002 3 598 910 61 PHE HE2 H 7.072 0.002 3 599 910 61 PHE HZ H 7.147 0.000 1 600 910 61 PHE CA C 54.405 0.098 1 601 910 61 PHE CB C 41.554 0.034 1 602 910 61 PHE CD1 C 132.002 0.000 3 603 910 61 PHE CE1 C 131.122 0.000 3 604 910 61 PHE CZ C 129.618 0.000 1 605 910 61 PHE N N 123.023 0.033 1 606 911 62 CYS H H 9.316 0.004 . 607 911 62 CYS HA H 3.678 0.004 . 608 911 62 CYS HB2 H 3.166 0.003 . 609 911 62 CYS HB3 H 2.505 0.005 . 610 911 62 CYS CA C 56.862 0.034 . 611 911 62 CYS CB C 30.054 0.038 . 612 911 62 CYS N N 126.265 0.046 . 613 912 63 PRO HA H 4.121 0.003 1 614 912 63 PRO HB2 H 1.912 0.004 2 615 912 63 PRO HB3 H 2.402 0.004 2 616 912 63 PRO HD2 H 3.319 0.003 2 617 912 63 PRO HD3 H 3.319 0.003 2 618 912 63 PRO HG2 H 1.993 0.003 2 619 912 63 PRO HG3 H 2.112 0.002 2 620 912 63 PRO CA C 65.685 0.038 1 621 912 63 PRO CB C 32.121 0.071 1 622 912 63 PRO CD C 49.557 0.007 1 623 912 63 PRO CG C 27.902 0.040 1 624 913 64 LYS H H 7.974 0.004 1 625 913 64 LYS HA H 4.196 0.004 1 626 913 64 LYS HB2 H 1.983 0.003 2 627 913 64 LYS HB3 H 2.026 0.007 2 628 913 64 LYS HD2 H 1.884 0.003 2 629 913 64 LYS HD3 H 1.800 0.003 2 630 913 64 LYS HE2 H 3.099 0.002 2 631 913 64 LYS HE3 H 3.099 0.002 2 632 913 64 LYS HG2 H 1.438 0.004 2 633 913 64 LYS HG3 H 1.630 0.004 2 634 913 64 LYS CA C 59.319 0.112 1 635 913 64 LYS CB C 32.890 0.095 1 636 913 64 LYS CD C 29.295 0.006 1 637 913 64 LYS CE C 42.363 0.037 1 638 913 64 LYS CG C 25.207 0.034 1 639 913 64 LYS N N 117.227 0.029 1 640 914 65 CYS H H 8.485 0.004 . 641 914 65 CYS HA H 3.934 0.004 . 642 914 65 CYS HB2 H 3.031 0.002 . 643 914 65 CYS HB3 H 2.835 0.004 . 644 914 65 CYS CA C 63.786 0.083 . 645 914 65 CYS CB C 30.060 0.052 . 646 914 65 CYS N N 125.213 0.026 . 647 915 66 ALA H H 8.986 0.004 1 648 915 66 ALA HA H 3.789 0.002 1 649 915 66 ALA HB H 1.192 0.002 . 650 915 66 ALA CA C 54.454 0.077 1 651 915 66 ALA CB C 18.212 0.116 1 652 915 66 ALA N N 121.721 0.027 1 653 916 67 ASN H H 7.519 0.005 1 654 916 67 ASN HA H 4.605 0.002 1 655 916 67 ASN HB2 H 2.746 0.003 2 656 916 67 ASN HB3 H 2.839 0.003 2 657 916 67 ASN HD21 H 7.685 0.002 2 658 916 67 ASN HD22 H 6.941 0.002 2 659 916 67 ASN CA C 54.089 0.140 1 660 916 67 ASN CB C 38.909 0.018 1 661 916 67 ASN N N 114.095 0.018 1 662 916 67 ASN ND2 N 113.490 0.021 1 663 917 68 LYS H H 7.432 0.006 1 664 917 68 LYS HA H 4.121 0.003 1 665 917 68 LYS HB2 H 1.770 0.005 2 666 917 68 LYS HB3 H 1.831 0.001 2 667 917 68 LYS HD2 H 1.680 0.003 2 668 917 68 LYS HD3 H 1.680 0.003 2 669 917 68 LYS HE2 H 2.943 0.004 2 670 917 68 LYS HE3 H 2.943 0.004 2 671 917 68 LYS HG2 H 1.502 0.003 2 672 917 68 LYS HG3 H 1.380 0.002 2 673 917 68 LYS CA C 57.788 0.125 1 674 917 68 LYS CB C 32.826 0.071 1 675 917 68 LYS CD C 29.539 0.018 1 676 917 68 LYS CE C 42.073 0.024 1 677 917 68 LYS CG C 25.018 0.043 1 678 917 68 LYS N N 119.975 0.022 1 679 918 69 ILE H H 7.815 0.007 1 680 918 69 ILE HA H 3.937 0.005 1 681 918 69 ILE HB H 1.747 0.003 1 682 918 69 ILE HD1 H 0.571 0.003 . 683 918 69 ILE HG12 H 1.366 0.003 2 684 918 69 ILE HG13 H 1.038 0.003 2 685 918 69 ILE HG2 H 0.785 0.002 . 686 918 69 ILE CA C 61.939 0.064 1 687 918 69 ILE CB C 38.220 0.106 1 688 918 69 ILE CD1 C 12.633 0.030 1 689 918 69 ILE CG1 C 27.691 0.030 1 690 918 69 ILE CG2 C 17.379 0.028 1 691 918 69 ILE N N 120.156 0.033 1 692 919 70 LYS H H 8.082 0.004 1 693 919 70 LYS HA H 4.246 0.004 1 694 919 70 LYS HB2 H 1.769 0.000 2 695 919 70 LYS HB3 H 1.817 0.000 2 696 919 70 LYS HD2 H 1.657 0.000 2 697 919 70 LYS HD3 H 1.657 0.000 2 698 919 70 LYS HG2 H 1.396 0.000 2 699 919 70 LYS HG3 H 1.396 0.000 2 700 919 70 LYS CA C 56.573 0.055 1 701 919 70 LYS CB C 32.658 0.000 1 702 919 70 LYS N N 124.303 0.029 1 703 920 71 LYS H H 8.231 0.005 1 704 920 71 LYS HA H 4.259 0.001 1 705 920 71 LYS HB2 H 1.758 0.003 2 706 920 71 LYS HB3 H 1.830 0.000 2 707 920 71 LYS HD2 H 1.651 0.002 2 708 920 71 LYS HD3 H 1.651 0.002 2 709 920 71 LYS HE2 H 2.946 0.000 2 710 920 71 LYS HE3 H 2.946 0.000 2 711 920 71 LYS HG2 H 1.413 0.002 2 712 920 71 LYS HG3 H 1.428 0.000 2 713 920 71 LYS CA C 56.642 0.087 1 714 920 71 LYS CB C 32.898 0.100 1 715 920 71 LYS CD C 29.105 0.004 1 716 920 71 LYS N N 122.199 0.024 1 717 921 72 ASP H H 8.324 0.005 1 718 921 72 ASP HA H 4.580 0.004 1 719 921 72 ASP HB2 H 2.631 0.003 2 720 921 72 ASP HB3 H 2.696 0.002 2 721 921 72 ASP CA C 54.474 0.047 1 722 921 72 ASP CB C 41.286 0.023 1 723 921 72 ASP N N 121.108 0.037 1 724 922 73 LYS H H 8.172 0.006 1 725 922 73 LYS HA H 4.301 0.002 1 726 922 73 LYS HB2 H 1.749 0.000 2 727 922 73 LYS HB3 H 1.839 0.000 2 728 922 73 LYS HG2 H 1.420 0.000 2 729 922 73 LYS HG3 H 1.420 0.000 2 730 922 73 LYS CA C 56.301 0.087 1 731 922 73 LYS CB C 32.889 0.000 1 732 922 73 LYS N N 121.367 0.028 1 733 923 74 LYS H H 8.353 0.006 1 734 923 74 LYS HA H 4.269 0.007 1 735 923 74 LYS HB2 H 1.757 0.006 2 736 923 74 LYS HB3 H 1.827 0.000 2 737 923 74 LYS HG2 H 1.426 0.000 2 738 923 74 LYS HG3 H 1.426 0.000 2 739 923 74 LYS CA C 56.487 0.092 1 740 923 74 LYS CB C 32.904 0.076 1 741 923 74 LYS N N 122.924 0.019 1 742 924 75 HIS H H 8.013 0.005 . 743 924 75 HIS HA H 4.457 0.002 . 744 924 75 HIS HB2 H 3.066 0.002 . 745 924 75 HIS HB3 H 3.220 0.003 . 746 924 75 HIS HD2 H 7.148 0.006 . 747 924 75 HIS HE1 H 8.259 0.006 . 748 924 75 HIS CA C 57.306 0.017 . 749 924 75 HIS CB C 30.681 0.046 . 750 924 75 HIS CD2 C 120.069 0.000 . 751 924 75 HIS CE1 C 136.973 0.000 . 752 924 75 HIS N N 125.131 0.048 . stop_ save_ save_assigned_chem_shift_list_1_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H 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 TAF3_PHD _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 ALA H H 10.497 0.007 1 2 1 1 ALA HA H 4.337 0.002 1 3 1 1 ALA HB H 1.481 0.003 . 4 2 2 ARG H H 8.465 0.000 1 5 2 2 ARG HA H 4.724 0.001 1 6 2 2 ARG HB2 H 1.794 0.001 2 7 2 2 ARG HB3 H 1.764 0.006 2 8 2 2 ARG HD2 H 3.332 0.002 2 9 2 2 ARG HD3 H 3.332 0.002 2 10 2 2 ARG HE H 6.944 0.002 1 11 2 2 ARG HG2 H 1.836 0.004 2 12 2 2 ARG HG3 H 1.836 0.004 2 13 3 3 THR H H 8.441 0.004 1 14 3 3 THR HA H 5.763 0.005 1 15 3 3 THR HB H 4.701 0.002 1 16 3 3 THR HG2 H 1.239 0.003 . 17 4 4 M3L H H 8.482 0.004 . 18 4 4 M3L HA H 4.756 0.004 . 19 4 4 M3L HB2 H 1.558 0.005 . 20 4 4 M3L HB3 H 1.438 0.006 . 21 4 4 M3L HD2 H 0.750 0.001 . 22 4 4 M3L HD3 H 0.814 0.003 . 23 4 4 M3L HE2 H 1.737 0.000 . 24 4 4 M3L HE3 H 1.165 0.000 . 25 4 4 M3L HG2 H 1.123 0.000 . 26 4 4 M3L HG3 H 0.976 0.002 . 27 4 4 M3L HM11 H 1.338 0.004 . 28 4 4 M3L HM12 H 1.338 0.004 . 29 4 4 M3L HM13 H 1.338 0.004 . 30 4 4 M3L HM21 H 1.338 0.004 . 31 4 4 M3L HM22 H 1.338 0.004 . 32 4 4 M3L HM23 H 1.338 0.004 . 33 4 4 M3L HM31 H 1.338 0.004 . 34 4 4 M3L HM32 H 1.338 0.004 . 35 4 4 M3L HM33 H 1.338 0.004 . 36 5 5 GLN H H 8.271 0.003 1 37 5 5 GLN HA H 4.187 0.003 1 38 5 5 GLN HB2 H 1.984 0.002 2 39 5 5 GLN HB3 H 1.834 0.001 2 40 5 5 GLN HE21 H 6.924 0.002 2 41 5 5 GLN HE22 H 7.531 0.004 2 42 5 5 GLN HG2 H 2.091 0.002 2 43 5 5 GLN HG3 H 2.091 0.002 2 44 6 6 THR H H 9.051 0.003 1 45 6 6 THR HA H 4.198 0.005 1 46 6 6 THR HB H 4.128 0.010 1 47 6 6 THR HG2 H 1.179 0.003 . 48 7 7 ALA H H 8.480 0.006 1 49 7 7 ALA HA H 4.316 0.005 1 50 7 7 ALA HB H 1.370 0.003 . 51 8 8 ARG H H 8.364 0.010 1 52 8 8 ARG HA H 4.314 0.004 1 53 8 8 ARG HB2 H 1.745 0.004 2 54 8 8 ARG HB3 H 1.837 0.002 2 55 8 8 ARG HD2 H 3.190 0.007 2 56 8 8 ARG HD3 H 3.190 0.007 2 57 8 8 ARG HE H 7.207 0.000 1 58 8 8 ARG HG2 H 1.634 0.007 2 59 8 8 ARG HG3 H 1.634 0.007 2 60 9 9 LYS H H 8.484 0.000 1 61 9 9 LYS HA H 4.352 0.000 1 62 9 9 LYS HB2 H 1.739 0.003 2 63 9 9 LYS HB3 H 1.845 0.005 2 64 9 9 LYS HD2 H 1.689 0.009 2 65 9 9 LYS HD3 H 1.689 0.009 2 66 9 9 LYS HE2 H 2.988 0.002 2 67 9 9 LYS HE3 H 2.988 0.002 2 68 9 9 LYS HG2 H 1.447 0.000 2 69 9 9 LYS HG3 H 1.447 0.000 2 70 10 10 SER H H 8.526 0.000 1 71 10 10 SER HA H 4.541 0.008 1 72 10 10 SER HB2 H 3.877 0.003 2 73 10 10 SER HB3 H 3.938 0.005 2 74 11 11 THR H H 8.323 0.000 1 75 11 11 THR HA H 4.410 0.000 1 76 11 11 THR HB H 4.324 0.000 1 77 11 11 THR HG2 H 1.232 0.001 . 78 12 12 GLY H H 8.489 0.001 1 79 12 12 GLY HA2 H 4.035 0.000 2 80 12 12 GLY HA3 H 4.000 0.000 2 81 13 13 GLY H H 8.369 0.000 1 82 13 13 GLY HA2 H 3.939 0.000 2 83 13 13 GLY HA3 H 3.939 0.000 2 stop_ save_