data_16485 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the THAP zinc finger of THAP1 in complex with its DNA target ; _BMRB_accession_number 16485 _BMRB_flat_file_name bmr16485.str _Entry_type original _Submission_date 2009-09-08 _Accession_date 2009-09-08 _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 Campagne Sebastien . . 2 Gervais Virginie . . 3 Saurel Olivier . . 4 Milon Alain . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count residual_dipolar_couplings 1 assigned_chemical_shifts 2 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 834 "13C chemical shifts" 351 "15N chemical shifts" 84 "T1 relaxation values" 73 "T2 relaxation values" 73 "residual dipolar couplings" 53 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-16 update BMRB 'update residue numbers, etc. in data loops' 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 2010-06-09 update BMRB 'complete entry citation' 2010-02-17 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15300 'NMR assignment of free THAP domain of THAP1' stop_ _Original_release_date 2009-09-08 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural determinants of specific DNA-recognition by the THAP zinc finger. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20144952 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Campagne Sebastien . . 2 Saurel Olivier . . 3 Gervais Virginie . . 4 Milon Alain . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 38 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3466 _Page_last 3476 _Year 2010 _Details . loop_ _Keyword 'DNA binding domain' 'Protein-DNA complex' 'transcription factor' 'zinc finger' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'THAP RRM1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label THAP_domain $THAP_domain RRM1 $RRM1 ZN $ZN stop_ _System_molecular_weight 20000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'THAP zinc finger of THAP1 in complex with its DNA target' save_ ######################## # Monomeric polymers # ######################## save_THAP_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common THAP_domain _Molecular_mass . _Mol_thiol_state 'free and other bound' loop_ _Biological_function 'transcription factor, endogenous modulator of pRb/E2F cell cycle target genes' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; MVQSCSAYGCKNRYDKDKPV SFHKFPLTRPSLCKEWEAAV RRKNFKPTKYSSICSEHFTP DSFKRESNNKLLKENAVPTI FLELVPR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 GLN 4 SER 5 CYS 6 SER 7 ALA 8 TYR 9 GLY 10 CYS 11 LYS 12 ASN 13 ARG 14 TYR 15 ASP 16 LYS 17 ASP 18 LYS 19 PRO 20 VAL 21 SER 22 PHE 23 HIS 24 LYS 25 PHE 26 PRO 27 LEU 28 THR 29 ARG 30 PRO 31 SER 32 LEU 33 CYS 34 LYS 35 GLU 36 TRP 37 GLU 38 ALA 39 ALA 40 VAL 41 ARG 42 ARG 43 LYS 44 ASN 45 PHE 46 LYS 47 PRO 48 THR 49 LYS 50 TYR 51 SER 52 SER 53 ILE 54 CYS 55 SER 56 GLU 57 HIS 58 PHE 59 THR 60 PRO 61 ASP 62 SER 63 PHE 64 LYS 65 ARG 66 GLU 67 SER 68 ASN 69 ASN 70 LYS 71 LEU 72 LEU 73 LYS 74 GLU 75 ASN 76 ALA 77 VAL 78 PRO 79 THR 80 ILE 81 PHE 82 LEU 83 GLU 84 LEU 85 VAL 86 PRO 87 ARG 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 EMBL CAG33537 'THAP1 [Homo sapiens]' . . . . . stop_ save_ save_RRM1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common RRM1 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'RRM1 gene encodes for Ribonucleotide Reductase M1 subunit essential for S-phase DNA synthesis' stop_ _Details 'Specific THAP1 binding sequence element found in the RRM1 gene promoter' _Residue_count 32 _Mol_residue_sequence ; GCTTGTGTGGGCAGCGCGCT GCCCACACAAGC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 88 DG 2 89 DC 3 90 DT 4 91 DT 5 92 DG 6 93 DT 7 94 DG 8 95 DT 9 96 DG 10 97 DG 11 98 DG 12 99 DC 13 100 DA 14 101 DG 15 102 DC 16 103 DG 17 104 DC 18 105 DG 19 106 DC 20 107 DT 21 108 DG 22 109 DC 23 110 DC 24 111 DC 25 112 DA 26 113 DC 27 114 DA 28 115 DC 29 116 DA 30 117 DA 31 118 DG 32 119 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 Tue Jun 9 16:52:42 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 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 $THAP_domain 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 _Variant _Vector_name $THAP_domain 'recombinant technology' . Escherichia coli BL21 DE3 pET26 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N13C uniformly labelled THAP domain and unlabelled DNA (protein:DNA 1:1 at 1mM)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $THAP_domain 1 mM '[U-100% 13C; U-100% 15N]' $RRM1 1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' NaCl 30 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Unlabelled DNA and protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $THAP_domain 1 mM 'natural abundance' $RRM1 1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' NaCl 30 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details CARA save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . 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 950 _Details 'EU NMR (Frankfort)' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_IPAP_15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP 15N HSQC' _Sample_label $sample_1 save_ save_2D_15N_HSQC_T1_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N HSQC T1' _Sample_label $sample_1 save_ save_2D_15N_HSQC_T2_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N HSQC T2' _Sample_label $sample_1 save_ save_2D_15N_HSQC_Heteronuclear_NOE_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N HSQC Heteronuclear NOE' _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' 0.03 . M pH 6.8 . pH pressure 1 . atm temperature 296 . 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 protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D 1H-15N TOCSY' '3D H(CCO)NH' 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 THAP_domain _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.909 0.04 1 2 1 1 MET HA H 4.160 0.04 1 3 1 1 MET HB2 H 2.159 0.04 2 4 1 1 MET HB3 H 2.159 0.04 2 5 1 1 MET HE H 1.013 0.04 1 6 1 1 MET HG2 H 2.473 0.04 2 7 1 1 MET HG3 H 2.473 0.04 2 8 1 1 MET CE C 17.579 0.4 1 9 1 1 MET CG C 32.770 0.4 1 10 1 1 MET N N 116.766 0.1 1 11 2 2 VAL HA H 4.708 0.04 1 12 2 2 VAL HB H 2.354 0.04 1 13 2 2 VAL HG1 H 0.981 0.04 2 14 2 2 VAL C C 175.216 0.4 1 15 2 2 VAL CA C 63.204 0.4 1 16 2 2 VAL CB C 34.561 0.4 1 17 2 2 VAL CG1 C 20.774 0.4 1 18 3 3 GLN H H 8.118 0.04 1 19 3 3 GLN HA H 3.928 0.04 1 20 3 3 GLN HB2 H 1.675 0.04 1 21 3 3 GLN HB3 H 1.126 0.04 1 22 3 3 GLN HG2 H 2.363 0.04 1 23 3 3 GLN HG3 H 2.112 0.04 1 24 3 3 GLN C C 173.737 0.4 1 25 3 3 GLN CA C 58.081 0.4 1 26 3 3 GLN CB C 31.480 0.4 1 27 3 3 GLN CG C 36.354 0.4 1 28 3 3 GLN N N 125.394 0.1 1 29 4 4 SER H H 8.226 0.04 1 30 4 4 SER HA H 5.157 0.04 1 31 4 4 SER HB2 H 3.575 0.04 1 32 4 4 SER HB3 H 4.274 0.04 1 33 4 4 SER C C 172.463 0.4 1 34 4 4 SER CA C 57.064 0.4 1 35 4 4 SER CB C 67.020 0.4 1 36 4 4 SER N N 112.988 0.1 1 37 5 5 CYS H H 8.293 0.04 1 38 5 5 CYS HA H 4.660 0.04 1 39 5 5 CYS HB2 H 3.257 0.04 1 40 5 5 CYS HB3 H 3.050 0.04 1 41 5 5 CYS C C 177.607 0.4 1 42 5 5 CYS CA C 60.877 0.4 1 43 5 5 CYS CB C 32.266 0.4 1 44 5 5 CYS N N 122.026 0.1 1 45 6 6 SER H H 9.610 0.04 1 46 6 6 SER HA H 4.846 0.04 1 47 6 6 SER HB2 H 4.175 0.04 1 48 6 6 SER HB3 H 4.131 0.04 1 49 6 6 SER C C 173.737 0.4 1 50 6 6 SER CA C 61.657 0.4 1 51 6 6 SER CB C 64.973 0.4 1 52 6 6 SER N N 124.574 0.1 1 53 7 7 ALA H H 9.574 0.04 1 54 7 7 ALA HA H 3.914 0.04 1 55 7 7 ALA HB H 1.135 0.04 1 56 7 7 ALA C C 177.772 0.4 1 57 7 7 ALA CA C 53.734 0.4 1 58 7 7 ALA CB C 18.739 0.4 1 59 7 7 ALA N N 126.896 0.1 1 60 8 8 TYR H H 8.764 0.04 1 61 8 8 TYR HA H 4.169 0.04 1 62 8 8 TYR HB2 H 2.818 0.04 1 63 8 8 TYR HB3 H 2.892 0.04 1 64 8 8 TYR HD1 H 7.030 0.04 3 65 8 8 TYR HD2 H 7.030 0.04 3 66 8 8 TYR HE1 H 6.822 0.04 3 67 8 8 TYR HE2 H 6.822 0.04 3 68 8 8 TYR C C 176.954 0.4 1 69 8 8 TYR CA C 60.370 0.4 1 70 8 8 TYR CB C 38.646 0.4 1 71 8 8 TYR CD1 C 133.466 0.4 3 72 8 8 TYR CE1 C 118.573 0.4 3 73 8 8 TYR N N 124.177 0.1 1 74 9 9 GLY H H 8.550 0.04 1 75 9 9 GLY HA2 H 3.766 0.04 1 76 9 9 GLY HA3 H 3.295 0.04 1 77 9 9 GLY C C 172.857 0.4 1 78 9 9 GLY CA C 45.557 0.4 1 79 9 9 GLY N N 115.548 0.1 1 80 10 10 CYS H H 7.605 0.04 1 81 10 10 CYS HA H 4.409 0.04 1 82 10 10 CYS HB2 H 3.198 0.04 1 83 10 10 CYS HB3 H 2.756 0.04 1 84 10 10 CYS CA C 60.681 0.4 1 85 10 10 CYS CB C 31.746 0.4 1 86 10 10 CYS N N 122.861 0.1 1 87 11 11 LYS H H 8.969 0.04 1 88 11 11 LYS HA H 4.568 0.04 1 89 11 11 LYS HB2 H 2.143 0.04 1 90 11 11 LYS HB3 H 1.902 0.04 1 91 11 11 LYS C C 176.983 0.4 1 92 11 11 LYS CA C 55.511 0.4 1 93 11 11 LYS CB C 32.038 0.4 1 94 12 12 ASN H H 8.819 0.04 1 95 12 12 ASN HA H 4.734 0.04 1 96 12 12 ASN HB2 H 3.148 0.04 1 97 12 12 ASN HB3 H 2.697 0.04 1 98 12 12 ASN HD21 H 8.641 0.04 2 99 12 12 ASN HD22 H 8.641 0.04 2 100 12 12 ASN C C 176.198 0.4 1 101 12 12 ASN CA C 55.382 0.4 1 102 12 12 ASN CB C 38.261 0.4 1 103 12 12 ASN N N 122.558 0.1 1 104 13 13 ARG H H 8.389 0.04 1 105 13 13 ARG HA H 4.983 0.04 1 106 13 13 ARG HB2 H 1.747 0.04 1 107 13 13 ARG HB3 H 1.524 0.04 1 108 13 13 ARG HD2 H 3.485 0.04 1 109 13 13 ARG HD3 H 3.006 0.04 1 110 13 13 ARG HE H 6.961 0.04 1 111 13 13 ARG HG2 H 1.874 0.04 2 112 13 13 ARG HG3 H 1.874 0.04 2 113 13 13 ARG C C 176.479 0.4 1 114 13 13 ARG CA C 54.472 0.4 1 115 13 13 ARG CB C 33.909 0.4 1 116 13 13 ARG CD C 43.778 0.4 1 117 13 13 ARG CG C 28.800 0.4 1 118 13 13 ARG N N 119.820 0.1 1 119 14 14 TYR H H 8.361 0.04 1 120 14 14 TYR HA H 3.785 0.04 1 121 14 14 TYR HB2 H 2.376 0.04 1 122 14 14 TYR HB3 H 2.169 0.04 1 123 14 14 TYR HD1 H 6.972 0.04 3 124 14 14 TYR HD2 H 6.972 0.04 3 125 14 14 TYR HE1 H 7.227 0.04 3 126 14 14 TYR HE2 H 7.227 0.04 3 127 14 14 TYR C C 173.947 0.4 1 128 14 14 TYR CA C 61.847 0.4 1 129 14 14 TYR CB C 38.631 0.4 1 130 14 14 TYR N N 124.643 0.1 1 131 15 15 ASP H H 7.265 0.04 1 132 15 15 ASP HA H 4.113 0.04 1 133 15 15 ASP HB2 H 2.491 0.04 2 134 15 15 ASP HB3 H 2.491 0.04 2 135 15 15 ASP C C 176.264 0.4 1 136 15 15 ASP CA C 53.237 0.4 1 137 15 15 ASP CB C 43.610 0.4 1 138 15 15 ASP N N 127.443 0.1 1 139 16 16 LYS H H 8.969 0.04 1 140 16 16 LYS HA H 4.070 0.04 1 141 16 16 LYS HB2 H 2.150 0.04 1 142 16 16 LYS HB3 H 1.893 0.04 1 143 16 16 LYS HD2 H 1.832 0.04 2 144 16 16 LYS HD3 H 1.832 0.04 2 145 16 16 LYS HE2 H 3.057 0.04 2 146 16 16 LYS HE3 H 3.057 0.04 2 147 16 16 LYS HG2 H 1.518 0.04 1 148 16 16 LYS HG3 H 1.464 0.04 1 149 16 16 LYS C C 176.735 0.4 1 150 16 16 LYS CA C 59.095 0.4 1 151 16 16 LYS CB C 32.534 0.4 1 152 16 16 LYS CD C 29.718 0.4 1 153 16 16 LYS CE C 42.503 0.4 1 154 16 16 LYS CG C 24.148 0.4 1 155 16 16 LYS N N 129.006 0.1 1 156 17 17 ASP H H 8.535 0.04 1 157 17 17 ASP HA H 4.678 0.04 1 158 17 17 ASP HB2 H 2.784 0.04 1 159 17 17 ASP HB3 H 2.544 0.04 1 160 17 17 ASP C C 175.996 0.4 1 161 17 17 ASP CA C 55.014 0.4 1 162 17 17 ASP CB C 41.522 0.4 1 163 17 17 ASP N N 117.298 0.1 1 164 18 18 LYS H H 7.996 0.04 1 165 18 18 LYS HA H 4.835 0.04 1 166 18 18 LYS HB2 H 1.880 0.04 1 167 18 18 LYS HB3 H 1.753 0.04 1 168 18 18 LYS HD2 H 1.741 0.04 2 169 18 18 LYS HD3 H 1.741 0.04 2 170 18 18 LYS HE2 H 2.965 0.04 2 171 18 18 LYS HE3 H 2.965 0.04 2 172 18 18 LYS HG2 H 1.393 0.04 1 173 18 18 LYS HG3 H 1.285 0.04 1 174 18 18 LYS CA C 53.000 0.4 1 175 18 18 LYS CB C 34.311 0.4 1 176 18 18 LYS CD C 29.436 0.4 1 177 18 18 LYS CG C 25.354 0.4 1 178 18 18 LYS N N 120.555 0.1 1 179 19 19 PRO HA H 4.724 0.04 1 180 19 19 PRO HB2 H 2.317 0.04 1 181 19 19 PRO HB3 H 1.809 0.04 1 182 19 19 PRO HD2 H 3.645 0.04 2 183 19 19 PRO HD3 H 3.645 0.04 2 184 19 19 PRO HG2 H 1.806 0.04 2 185 19 19 PRO HG3 H 1.806 0.04 2 186 19 19 PRO C C 175.265 0.4 1 187 19 19 PRO CA C 63.207 0.4 1 188 19 19 PRO CB C 28.496 0.4 1 189 19 19 PRO CD C 50.469 0.4 1 190 19 19 PRO CG C 27.398 0.4 1 191 20 20 VAL H H 7.915 0.04 1 192 20 20 VAL HA H 3.947 0.04 1 193 20 20 VAL HB H 1.886 0.04 1 194 20 20 VAL HG1 H 0.770 0.04 2 195 20 20 VAL HG2 H 0.794 0.04 2 196 20 20 VAL C C 175.169 0.4 1 197 20 20 VAL CA C 62.734 0.4 1 198 20 20 VAL CB C 34.536 0.4 1 199 20 20 VAL CG1 C 21.786 0.4 1 200 20 20 VAL CG2 C 22.845 0.4 1 201 20 20 VAL N N 124.133 0.1 1 202 21 21 SER H H 8.585 0.04 1 203 21 21 SER HA H 4.962 0.04 1 204 21 21 SER HB2 H 3.867 0.04 1 205 21 21 SER HB3 H 3.699 0.04 1 206 21 21 SER C C 172.167 0.4 1 207 21 21 SER CA C 57.308 0.4 1 208 21 21 SER CB C 64.791 0.4 1 209 21 21 SER N N 123.805 0.1 1 210 22 22 PHE H H 8.948 0.04 1 211 22 22 PHE HA H 4.110 0.04 1 212 22 22 PHE HB2 H 2.861 0.04 2 213 22 22 PHE HB3 H 2.861 0.04 2 214 22 22 PHE HD1 H 6.583 0.04 3 215 22 22 PHE HD2 H 6.583 0.04 3 216 22 22 PHE HE1 H 7.111 0.04 3 217 22 22 PHE HE2 H 7.111 0.04 3 218 22 22 PHE C C 175.320 0.4 1 219 22 22 PHE CA C 59.345 0.4 1 220 22 22 PHE CB C 42.489 0.4 1 221 22 22 PHE CD1 C 128.661 0.4 3 222 22 22 PHE N N 120.524 0.1 1 223 23 23 HIS H H 8.040 0.04 1 224 23 23 HIS HA H 4.719 0.04 1 225 23 23 HIS HB2 H 3.491 0.04 1 226 23 23 HIS HB3 H 3.384 0.04 1 227 23 23 HIS HE1 H 7.827 0.04 1 228 23 23 HIS C C 174.830 0.4 1 229 23 23 HIS CA C 56.823 0.4 1 230 23 23 HIS CB C 30.533 0.4 1 231 23 23 HIS CE1 C 133.172 0.4 1 232 23 23 HIS N N 123.883 0.1 1 233 24 24 LYS H H 9.682 0.04 1 234 24 24 LYS HA H 4.827 0.04 1 235 24 24 LYS HB2 H 1.921 0.04 1 236 24 24 LYS HB3 H 1.868 0.04 1 237 24 24 LYS C C 177.275 0.4 1 238 24 24 LYS CA C 54.751 0.4 1 239 24 24 LYS CB C 24.884 0.4 1 240 24 24 LYS N N 123.401 0.1 1 241 25 25 PHE H H 8.595 0.04 1 242 25 25 PHE HA H 4.052 0.04 1 243 25 25 PHE HB2 H 3.076 0.04 1 244 25 25 PHE HB3 H 2.600 0.04 1 245 25 25 PHE HD1 H 7.619 0.04 3 246 25 25 PHE HD2 H 7.619 0.04 3 247 25 25 PHE HE1 H 7.374 0.04 3 248 25 25 PHE HE2 H 7.374 0.04 3 249 25 25 PHE CA C 56.313 0.4 1 250 25 25 PHE CB C 38.438 0.4 1 251 25 25 PHE CD1 C 132.952 0.4 3 252 25 25 PHE CE1 C 131.375 0.4 3 253 25 25 PHE N N 117.761 0.1 1 254 26 26 PRO HA H 4.747 0.04 1 255 26 26 PRO HB2 H 2.069 0.04 2 256 26 26 PRO HB3 H 2.069 0.04 2 257 26 26 PRO HD2 H 2.234 0.04 1 258 26 26 PRO HD3 H 1.212 0.04 1 259 26 26 PRO HG2 H 1.052 0.04 1 260 26 26 PRO HG3 H 0.836 0.04 1 261 26 26 PRO C C 176.484 0.4 1 262 26 26 PRO CA C 61.127 0.4 1 263 26 26 PRO CB C 27.659 0.4 1 264 26 26 PRO CD C 49.128 0.4 1 265 26 26 PRO CG C 26.926 0.4 1 266 27 27 LEU H H 8.082 0.04 1 267 27 27 LEU HA H 3.862 0.04 1 268 27 27 LEU HB2 H 1.744 0.04 1 269 27 27 LEU HB3 H 1.413 0.04 1 270 27 27 LEU HD1 H 0.690 0.04 2 271 27 27 LEU HD2 H 0.645 0.04 2 272 27 27 LEU HG H 1.556 0.04 1 273 27 27 LEU C C 179.096 0.4 1 274 27 27 LEU CA C 58.323 0.4 1 275 27 27 LEU CB C 42.498 0.4 1 276 27 27 LEU CD1 C 25.135 0.4 1 277 27 27 LEU CD2 C 23.569 0.4 1 278 27 27 LEU CG C 27.431 0.4 1 279 27 27 LEU N N 122.381 0.1 1 280 28 28 THR H H 7.839 0.04 1 281 28 28 THR HA H 4.283 0.04 1 282 28 28 THR HB H 4.577 0.04 1 283 28 28 THR HG2 H 1.287 0.04 1 284 28 28 THR C C 174.189 0.4 1 285 28 28 THR CA C 62.152 0.4 1 286 28 28 THR CB C 69.290 0.4 1 287 28 28 THR CG2 C 22.303 0.4 1 288 28 28 THR N N 104.724 0.1 1 289 29 29 ARG H H 7.740 0.04 1 290 29 29 ARG HA H 4.910 0.04 1 291 29 29 ARG HB2 H 1.933 0.04 1 292 29 29 ARG HB3 H 1.833 0.04 1 293 29 29 ARG HD2 H 3.260 0.04 1 294 29 29 ARG HD3 H 3.133 0.04 1 295 29 29 ARG HE H 6.998 0.04 1 296 29 29 ARG HG2 H 1.663 0.04 1 297 29 29 ARG HG3 H 1.478 0.04 1 298 29 29 ARG HH11 H 6.689 0.04 2 299 29 29 ARG HH12 H 6.689 0.04 2 300 29 29 ARG CA C 53.960 0.4 1 301 29 29 ARG CB C 31.131 0.4 1 302 29 29 ARG CD C 44.273 0.4 1 303 29 29 ARG CG C 26.677 0.4 1 304 29 29 ARG N N 123.351 0.1 1 305 29 29 ARG NH1 N 109.273 0.1 2 306 30 30 PRO HA H 4.095 0.04 1 307 30 30 PRO HB2 H 2.407 0.04 1 308 30 30 PRO HB3 H 1.994 0.04 1 309 30 30 PRO HD2 H 3.774 0.04 1 310 30 30 PRO HD3 H 3.574 0.04 1 311 30 30 PRO HG2 H 2.120 0.04 1 312 30 30 PRO HG3 H 1.975 0.04 1 313 30 30 PRO C C 178.948 0.4 1 314 30 30 PRO CA C 66.495 0.4 1 315 30 30 PRO CB C 32.510 0.4 1 316 30 30 PRO CD C 50.665 0.4 1 317 30 30 PRO CG C 27.671 0.4 1 318 31 31 SER H H 8.621 0.04 1 319 31 31 SER HA H 3.937 0.04 1 320 31 31 SER HB2 H 4.217 0.04 2 321 31 31 SER HB3 H 4.217 0.04 2 322 31 31 SER C C 176.486 0.4 1 323 31 31 SER CA C 62.170 0.4 1 324 31 31 SER CB C 62.160 0.4 1 325 31 31 SER N N 113.203 0.1 1 326 32 32 LEU H H 7.305 0.04 1 327 32 32 LEU HA H 4.446 0.04 1 328 32 32 LEU HB2 H 1.881 0.04 1 329 32 32 LEU HB3 H 1.615 0.04 1 330 32 32 LEU HD1 H 1.089 0.04 2 331 32 32 LEU HD2 H 1.084 0.04 2 332 32 32 LEU C C 178.884 0.4 1 333 32 32 LEU CA C 57.162 0.4 1 334 32 32 LEU CB C 43.012 0.4 1 335 32 32 LEU CD1 C 26.429 0.4 1 336 32 32 LEU CD2 C 24.087 0.4 1 337 32 32 LEU N N 125.093 0.1 1 338 33 33 CYS H H 8.926 0.04 1 339 33 33 CYS HA H 3.668 0.04 1 340 33 33 CYS HB2 H 3.138 0.04 1 341 33 33 CYS HB3 H 2.836 0.04 1 342 33 33 CYS C C 177.283 0.4 1 343 33 33 CYS CA C 64.720 0.4 1 344 33 33 CYS CB C 26.391 0.4 1 345 33 33 CYS N N 120.213 0.1 1 346 34 34 LYS H H 8.139 0.04 1 347 34 34 LYS HA H 4.172 0.04 1 348 34 34 LYS HB2 H 2.039 0.04 1 349 34 34 LYS HB3 H 1.975 0.04 1 350 34 34 LYS HD2 H 1.722 0.04 1 351 34 34 LYS HD3 H 1.612 0.04 1 352 34 34 LYS HE2 H 2.995 0.04 2 353 34 34 LYS HE3 H 2.995 0.04 2 354 34 34 LYS HG2 H 1.623 0.04 1 355 34 34 LYS HG3 H 1.567 0.04 1 356 34 34 LYS C C 179.653 0.4 1 357 34 34 LYS CA C 59.836 0.4 1 358 34 34 LYS CB C 32.251 0.4 1 359 34 34 LYS CD C 29.220 0.4 1 360 34 34 LYS CE C 42.449 0.4 1 361 34 34 LYS CG C 25.091 0.4 1 362 34 34 LYS N N 117.260 0.1 1 363 35 35 GLU H H 7.586 0.04 1 364 35 35 GLU HA H 4.362 0.04 1 365 35 35 GLU HB2 H 2.614 0.04 1 366 35 35 GLU HB3 H 2.358 0.04 1 367 35 35 GLU HG2 H 2.664 0.04 1 368 35 35 GLU HG3 H 2.391 0.04 1 369 35 35 GLU C C 180.504 0.4 1 370 35 35 GLU CA C 59.909 0.4 1 371 35 35 GLU CB C 29.981 0.4 1 372 35 35 GLU CG C 36.618 0.4 1 373 35 35 GLU N N 119.345 0.1 1 374 36 36 TRP H H 8.556 0.04 1 375 36 36 TRP HA H 4.163 0.04 1 376 36 36 TRP HB2 H 3.775 0.04 1 377 36 36 TRP HB3 H 3.151 0.04 1 378 36 36 TRP HD1 H 7.396 0.04 1 379 36 36 TRP HE1 H 10.573 0.04 1 380 36 36 TRP HE3 H 6.079 0.04 1 381 36 36 TRP HH2 H 7.105 0.04 1 382 36 36 TRP HZ2 H 7.347 0.04 1 383 36 36 TRP HZ3 H 6.707 0.04 1 384 36 36 TRP C C 178.338 0.4 1 385 36 36 TRP CA C 62.423 0.4 1 386 36 36 TRP CB C 28.817 0.4 1 387 36 36 TRP CD1 C 123.925 0.4 1 388 36 36 TRP CE3 C 119.992 0.4 1 389 36 36 TRP CH2 C 127.862 0.4 1 390 36 36 TRP CZ2 C 114.217 0.4 1 391 36 36 TRP CZ3 C 123.801 0.4 1 392 36 36 TRP N N 122.177 0.1 1 393 36 36 TRP NE1 N 128.426 0.1 1 394 37 37 GLU H H 9.139 0.04 1 395 37 37 GLU HA H 4.118 0.04 1 396 37 37 GLU HB2 H 2.402 0.04 1 397 37 37 GLU HB3 H 2.365 0.04 1 398 37 37 GLU HG2 H 2.875 0.04 1 399 37 37 GLU HG3 H 2.212 0.04 1 400 37 37 GLU C C 179.338 0.4 1 401 37 37 GLU CA C 60.909 0.4 1 402 37 37 GLU CB C 30.476 0.4 1 403 37 37 GLU CG C 38.836 0.4 1 404 37 37 GLU N N 117.833 0.1 1 405 38 38 ALA H H 8.071 0.04 1 406 38 38 ALA HA H 4.199 0.04 1 407 38 38 ALA HB H 1.545 0.04 1 408 38 38 ALA C C 179.157 0.4 1 409 38 38 ALA CA C 54.669 0.4 1 410 38 38 ALA CB C 18.451 0.4 1 411 38 38 ALA N N 121.446 0.1 1 412 39 39 ALA H H 7.499 0.04 1 413 39 39 ALA HA H 3.834 0.04 1 414 39 39 ALA HB H 1.395 0.04 1 415 39 39 ALA C C 177.705 0.4 1 416 39 39 ALA CA C 53.711 0.4 1 417 39 39 ALA CB C 19.484 0.4 1 418 39 39 ALA N N 119.293 0.1 1 419 40 40 VAL H H 7.437 0.04 1 420 40 40 VAL HA H 3.238 0.04 1 421 40 40 VAL HB H 2.205 0.04 1 422 40 40 VAL HG1 H 0.704 0.04 2 423 40 40 VAL HG2 H 0.938 0.04 2 424 40 40 VAL C C 175.897 0.4 1 425 40 40 VAL CA C 64.201 0.4 1 426 40 40 VAL CB C 32.543 0.4 1 427 40 40 VAL CG1 C 21.558 0.4 1 428 40 40 VAL CG2 C 22.565 0.4 1 429 40 40 VAL N N 113.983 0.1 1 430 41 41 ARG H H 7.353 0.04 1 431 41 41 ARG HA H 3.759 0.04 1 432 41 41 ARG HB2 H 1.654 0.04 1 433 41 41 ARG HB3 H 1.800 0.04 1 434 41 41 ARG HD2 H 2.917 0.04 1 435 41 41 ARG HD3 H 2.856 0.04 1 436 41 41 ARG HE H 6.952 0.04 1 437 41 41 ARG HG2 H 1.427 0.04 2 438 41 41 ARG HG3 H 1.427 0.04 2 439 41 41 ARG C C 174.867 0.4 1 440 41 41 ARG CA C 57.357 0.4 1 441 41 41 ARG CB C 28.318 0.4 1 442 41 41 ARG CD C 44.025 0.4 1 443 41 41 ARG CG C 27.592 0.4 1 444 41 41 ARG N N 114.227 0.1 1 445 42 42 ARG H H 8.269 0.04 1 446 42 42 ARG HA H 4.502 0.04 1 447 42 42 ARG HB2 H 1.878 0.04 1 448 42 42 ARG HB3 H 1.440 0.04 1 449 42 42 ARG HD2 H 2.994 0.04 2 450 42 42 ARG HD3 H 2.994 0.04 2 451 42 42 ARG HE H 7.172 0.04 1 452 42 42 ARG HG2 H 1.663 0.04 2 453 42 42 ARG HG3 H 1.663 0.04 2 454 42 42 ARG C C 176.160 0.4 1 455 42 42 ARG CA C 55.251 0.4 1 456 42 42 ARG CB C 33.696 0.4 1 457 42 42 ARG CD C 39.897 0.4 1 458 42 42 ARG CG C 27.413 0.4 1 459 42 42 ARG N N 118.239 0.1 1 460 43 43 LYS H H 8.590 0.04 1 461 43 43 LYS HA H 4.142 0.04 1 462 43 43 LYS HB2 H 1.749 0.04 2 463 43 43 LYS HB3 H 1.749 0.04 2 464 43 43 LYS HD2 H 1.665 0.04 2 465 43 43 LYS HD3 H 1.665 0.04 2 466 43 43 LYS HE2 H 2.972 0.04 2 467 43 43 LYS HE3 H 2.972 0.04 2 468 43 43 LYS HG2 H 1.449 0.04 1 469 43 43 LYS HG3 H 1.387 0.04 1 470 43 43 LYS C C 177.035 0.4 1 471 43 43 LYS CA C 57.562 0.4 1 472 43 43 LYS CB C 32.897 0.4 1 473 43 43 LYS CD C 29.404 0.4 1 474 43 43 LYS CE C 42.221 0.4 1 475 43 43 LYS CG C 25.005 0.4 1 476 43 43 LYS N N 124.413 0.1 1 477 44 44 ASN H H 8.994 0.04 1 478 44 44 ASN HA H 4.456 0.04 1 479 44 44 ASN HB2 H 2.971 0.04 1 480 44 44 ASN HB3 H 2.897 0.04 1 481 44 44 ASN HD21 H 7.677 0.04 1 482 44 44 ASN HD22 H 6.976 0.04 1 483 44 44 ASN C C 173.844 0.4 1 484 44 44 ASN CA C 54.103 0.4 1 485 44 44 ASN CB C 37.668 0.4 1 486 44 44 ASN N N 118.472 0.1 1 487 44 44 ASN ND2 N 112.673 0.1 1 488 45 45 PHE H H 7.774 0.04 1 489 45 45 PHE HA H 4.684 0.04 1 490 45 45 PHE HB2 H 2.949 0.04 1 491 45 45 PHE HB3 H 2.802 0.04 1 492 45 45 PHE HD1 H 7.234 0.04 3 493 45 45 PHE HD2 H 7.234 0.04 3 494 45 45 PHE HE1 H 6.973 0.04 3 495 45 45 PHE HE2 H 6.973 0.04 3 496 45 45 PHE C C 174.163 0.4 1 497 45 45 PHE CA C 57.839 0.4 1 498 45 45 PHE CB C 41.979 0.4 1 499 45 45 PHE CD1 C 131.852 0.4 3 500 45 45 PHE N N 119.627 0.1 1 501 46 46 LYS H H 7.702 0.04 1 502 46 46 LYS HA H 4.328 0.04 1 503 46 46 LYS HB2 H 1.418 0.04 1 504 46 46 LYS HB3 H 1.493 0.04 1 505 46 46 LYS HD2 H 1.576 0.04 2 506 46 46 LYS HD3 H 1.576 0.04 2 507 46 46 LYS HE2 H 2.901 0.04 2 508 46 46 LYS HE3 H 2.901 0.04 2 509 46 46 LYS HG2 H 1.253 0.04 1 510 46 46 LYS HG3 H 1.176 0.04 1 511 46 46 LYS CA C 52.180 0.4 1 512 46 46 LYS CB C 34.109 0.4 1 513 46 46 LYS CD C 29.205 0.4 1 514 46 46 LYS CE C 42.241 0.4 1 515 46 46 LYS CG C 24.101 0.4 1 516 46 46 LYS N N 129.692 0.1 1 517 47 47 PRO HA H 3.870 0.04 1 518 47 47 PRO HB2 H 1.165 0.04 1 519 47 47 PRO HB3 H 0.707 0.04 1 520 47 47 PRO HD2 H 3.411 0.04 1 521 47 47 PRO HD3 H 2.890 0.04 1 522 47 47 PRO HG2 H 1.558 0.04 2 523 47 47 PRO HG3 H 1.558 0.04 2 524 47 47 PRO C C 175.811 0.4 1 525 47 47 PRO CA C 61.914 0.4 1 526 47 47 PRO CB C 31.495 0.4 1 527 47 47 PRO CD C 50.428 0.4 1 528 47 47 PRO CG C 27.417 0.4 1 529 48 48 THR H H 8.892 0.04 1 530 48 48 THR HA H 4.562 0.04 1 531 48 48 THR HB H 4.631 0.04 1 532 48 48 THR HG2 H 1.313 0.04 1 533 48 48 THR C C 176.401 0.4 1 534 48 48 THR CA C 59.351 0.4 1 535 48 48 THR CB C 73.218 0.4 1 536 48 48 THR CG2 C 21.398 0.4 1 537 48 48 THR N N 112.059 0.1 1 538 49 49 LYS H H 8.822 0.04 1 539 49 49 LYS HA H 4.131 0.04 1 540 49 49 LYS HB2 H 1.659 0.04 1 541 49 49 LYS HB3 H 1.350 0.04 1 542 49 49 LYS HD2 H 1.419 0.04 2 543 49 49 LYS HD3 H 1.419 0.04 2 544 49 49 LYS HE2 H 2.763 0.04 2 545 49 49 LYS HE3 H 2.763 0.04 2 546 49 49 LYS HG2 H 0.079 0.04 1 547 49 49 LYS HG3 H 0.872 0.04 1 548 49 49 LYS C C 174.879 0.4 1 549 49 49 LYS CA C 58.033 0.4 1 550 49 49 LYS CB C 31.501 0.4 1 551 49 49 LYS CD C 29.462 0.4 1 552 49 49 LYS CE C 41.982 0.4 1 553 49 49 LYS CG C 22.814 0.4 1 554 49 49 LYS N N 117.950 0.1 1 555 50 50 TYR H H 8.095 0.04 1 556 50 50 TYR HA H 4.498 0.04 1 557 50 50 TYR HB2 H 3.226 0.04 1 558 50 50 TYR HB3 H 2.876 0.04 1 559 50 50 TYR HD1 H 7.219 0.04 3 560 50 50 TYR HD2 H 7.219 0.04 3 561 50 50 TYR HE1 H 6.940 0.04 3 562 50 50 TYR HE2 H 6.940 0.04 3 563 50 50 TYR C C 176.710 0.4 1 564 50 50 TYR CA C 57.841 0.4 1 565 50 50 TYR CB C 38.135 0.4 1 566 50 50 TYR CD1 C 133.649 0.4 3 567 50 50 TYR CE1 C 120.334 0.4 3 568 50 50 TYR N N 116.512 0.1 1 569 51 51 SER H H 7.619 0.04 1 570 51 51 SER HA H 4.691 0.04 1 571 51 51 SER HB2 H 3.873 0.04 2 572 51 51 SER HB3 H 3.873 0.04 2 573 51 51 SER C C 172.878 0.4 1 574 51 51 SER CA C 59.655 0.4 1 575 51 51 SER CB C 64.614 0.4 1 576 51 51 SER N N 117.621 0.1 1 577 52 52 SER H H 9.979 0.04 1 578 52 52 SER HA H 5.794 0.04 1 579 52 52 SER HB2 H 3.906 0.04 1 580 52 52 SER HB3 H 3.801 0.04 1 581 52 52 SER C C 172.994 0.4 1 582 52 52 SER CA C 58.840 0.4 1 583 52 52 SER CB C 67.772 0.4 1 584 52 52 SER N N 118.631 0.1 1 585 53 53 ILE H H 9.579 0.04 1 586 53 53 ILE HA H 5.309 0.04 1 587 53 53 ILE HB H 1.880 0.04 1 588 53 53 ILE HD1 H 0.699 0.04 1 589 53 53 ILE HG12 H 1.353 0.04 1 590 53 53 ILE HG13 H 1.209 0.04 1 591 53 53 ILE HG2 H 0.848 0.04 1 592 53 53 ILE C C 176.275 0.4 1 593 53 53 ILE CA C 58.849 0.4 1 594 53 53 ILE CB C 39.904 0.4 1 595 53 53 ILE CD1 C 12.670 0.4 1 596 53 53 ILE CG1 C 27.918 0.4 1 597 53 53 ILE CG2 C 18.997 0.4 1 598 53 53 ILE N N 121.255 0.1 1 599 54 54 CYS H H 10.368 0.04 1 600 54 54 CYS HA H 5.410 0.04 1 601 54 54 CYS HB2 H 2.418 0.04 1 602 54 54 CYS HB3 H 2.595 0.04 1 603 54 54 CYS C C 176.837 0.4 1 604 54 54 CYS CA C 59.266 0.4 1 605 54 54 CYS CB C 30.453 0.4 1 606 54 54 CYS N N 132.316 0.1 1 607 55 55 SER H H 8.878 0.04 1 608 55 55 SER HA H 4.426 0.04 1 609 55 55 SER HB2 H 4.590 0.04 1 610 55 55 SER HB3 H 4.104 0.04 1 611 55 55 SER C C 176.525 0.4 1 612 55 55 SER CA C 61.801 0.4 1 613 55 55 SER CB C 63.637 0.4 1 614 55 55 SER N N 110.672 0.1 1 615 56 56 GLU H H 8.261 0.04 1 616 56 56 GLU HA H 4.077 0.04 1 617 56 56 GLU HB2 H 1.695 0.04 1 618 56 56 GLU HB3 H 1.418 0.04 1 619 56 56 GLU HG2 H 2.059 0.04 1 620 56 56 GLU HG3 H 2.218 0.04 1 621 56 56 GLU C C 176.733 0.4 1 622 56 56 GLU CA C 58.776 0.4 1 623 56 56 GLU CB C 29.197 0.4 1 624 56 56 GLU CG C 37.872 0.4 1 625 56 56 GLU N N 120.196 0.1 1 626 57 57 HIS H H 6.961 0.04 1 627 57 57 HIS HA H 4.962 0.04 1 628 57 57 HIS HB2 H 1.917 0.04 2 629 57 57 HIS HB3 H 1.917 0.04 2 630 57 57 HIS HD2 H 6.981 0.04 1 631 57 57 HIS HE1 H 7.895 0.04 1 632 57 57 HIS C C 173.510 0.4 1 633 57 57 HIS CA C 54.749 0.4 1 634 57 57 HIS CB C 28.905 0.4 1 635 57 57 HIS CE1 C 138.711 0.4 1 636 57 57 HIS N N 113.232 0.1 1 637 58 58 PHE H H 7.559 0.04 1 638 58 58 PHE HA H 4.976 0.04 1 639 58 58 PHE HB2 H 2.743 0.04 1 640 58 58 PHE HB3 H 2.677 0.04 1 641 58 58 PHE HD1 H 6.847 0.04 3 642 58 58 PHE HD2 H 6.847 0.04 3 643 58 58 PHE C C 175.733 0.4 1 644 58 58 PHE CA C 56.278 0.4 1 645 58 58 PHE CB C 41.520 0.4 1 646 58 58 PHE N N 118.377 0.1 1 647 59 59 THR H H 8.418 0.04 1 648 59 59 THR HA H 4.348 0.04 1 649 59 59 THR HB H 4.559 0.04 1 650 59 59 THR HG2 H 1.275 0.04 1 651 59 59 THR CA C 60.346 0.4 1 652 59 59 THR CB C 67.807 0.4 1 653 59 59 THR CG2 C 23.325 0.4 1 654 59 59 THR N N 113.051 0.1 1 655 60 60 PRO HA H 4.533 0.04 1 656 60 60 PRO HB2 H 2.462 0.04 1 657 60 60 PRO HB3 H 2.049 0.04 1 658 60 60 PRO HD2 H 3.883 0.04 1 659 60 60 PRO HD3 H 3.840 0.04 1 660 60 60 PRO HG2 H 2.180 0.04 1 661 60 60 PRO HG3 H 2.114 0.04 1 662 60 60 PRO C C 178.396 0.4 1 663 60 60 PRO CA C 66.245 0.4 1 664 60 60 PRO CB C 31.993 0.4 1 665 60 60 PRO CD C 50.668 0.4 1 666 60 60 PRO CG C 28.114 0.4 1 667 61 61 ASP H H 8.182 0.04 1 668 61 61 ASP HA H 4.670 0.04 1 669 61 61 ASP HB2 H 2.797 0.04 1 670 61 61 ASP HB3 H 2.674 0.04 1 671 61 61 ASP CA C 54.886 0.4 1 672 61 61 ASP CB C 39.934 0.4 1 673 61 61 ASP N N 113.916 0.1 1 674 62 62 SER H H 8.208 0.04 1 675 62 62 SER HA H 4.228 0.04 1 676 62 62 SER HB2 H 3.498 0.04 1 677 62 62 SER HB3 H 3.373 0.04 1 678 62 62 SER C C 171.496 0.4 1 679 62 62 SER CA C 60.642 0.4 1 680 62 62 SER CB C 63.698 0.4 1 681 62 62 SER N N 114.308 0.1 1 682 63 63 PHE H H 6.982 0.04 1 683 63 63 PHE HA H 4.724 0.04 1 684 63 63 PHE HB2 H 3.158 0.04 1 685 63 63 PHE HB3 H 2.677 0.04 1 686 63 63 PHE HD1 H 6.991 0.04 3 687 63 63 PHE HD2 H 6.991 0.04 3 688 63 63 PHE HE1 H 7.027 0.04 3 689 63 63 PHE HE2 H 7.027 0.04 3 690 63 63 PHE C C 176.258 0.4 1 691 63 63 PHE CA C 57.796 0.4 1 692 63 63 PHE CB C 40.940 0.4 1 693 63 63 PHE N N 115.815 0.1 1 694 64 64 LYS H H 8.851 0.04 1 695 64 64 LYS HA H 4.144 0.04 1 696 64 64 LYS HB2 H 1.888 0.04 1 697 64 64 LYS HB3 H 1.675 0.04 1 698 64 64 LYS HE2 H 2.960 0.04 2 699 64 64 LYS HE3 H 2.960 0.04 2 700 64 64 LYS HG2 H 1.264 0.04 2 701 64 64 LYS HG3 H 1.264 0.04 2 702 64 64 LYS C C 177.416 0.4 1 703 64 64 LYS CA C 57.669 0.4 1 704 64 64 LYS CB C 33.290 0.4 1 705 64 64 LYS CD C 27.457 0.4 1 706 64 64 LYS CE C 42.265 0.4 1 707 64 64 LYS CG C 26.291 0.4 1 708 64 64 LYS N N 122.163 0.1 1 709 65 65 ARG H H 8.576 0.04 1 710 65 65 ARG HA H 4.321 0.04 1 711 65 65 ARG HB2 H 1.932 0.04 1 712 65 65 ARG HB3 H 1.837 0.04 1 713 65 65 ARG HD2 H 3.238 0.04 2 714 65 65 ARG HD3 H 3.238 0.04 2 715 65 65 ARG HE H 7.211 0.04 1 716 65 65 ARG HG2 H 1.733 0.04 1 717 65 65 ARG HG3 H 1.676 0.04 1 718 65 65 ARG HH11 H 6.998 0.04 2 719 65 65 ARG HH12 H 6.998 0.04 2 720 65 65 ARG C C 176.745 0.4 1 721 65 65 ARG CA C 57.311 0.4 1 722 65 65 ARG CB C 30.962 0.4 1 723 65 65 ARG CD C 43.516 0.4 1 724 65 65 ARG CG C 27.655 0.4 1 725 65 65 ARG N N 122.995 0.1 1 726 65 65 ARG NH1 N 100.904 0.1 2 727 66 66 GLU H H 8.756 0.04 1 728 66 66 GLU HA H 4.242 0.04 1 729 66 66 GLU HB2 H 2.169 0.04 1 730 66 66 GLU HB3 H 2.019 0.04 1 731 66 66 GLU HG2 H 2.250 0.04 2 732 66 66 GLU HG3 H 2.250 0.04 2 733 66 66 GLU C C 175.746 0.4 1 734 66 66 GLU CA C 57.357 0.4 1 735 66 66 GLU CB C 29.027 0.4 1 736 66 66 GLU CG C 36.591 0.4 1 737 66 66 GLU N N 117.737 0.1 1 738 67 67 SER H H 7.677 0.04 1 739 67 67 SER HA H 4.571 0.04 1 740 67 67 SER HB2 H 3.977 0.04 1 741 67 67 SER HB3 H 3.875 0.04 1 742 67 67 SER C C 174.151 0.4 1 743 67 67 SER CA C 58.067 0.4 1 744 67 67 SER CB C 64.971 0.4 1 745 67 67 SER N N 114.129 0.1 1 746 68 68 ASN H H 9.096 0.04 1 747 68 68 ASN HA H 4.605 0.04 1 748 68 68 ASN HB2 H 2.818 0.04 1 749 68 68 ASN HB3 H 2.772 0.04 1 750 68 68 ASN HD21 H 7.815 0.04 1 751 68 68 ASN HD22 H 6.996 0.04 1 752 68 68 ASN C C 176.012 0.4 1 753 68 68 ASN CA C 55.596 0.4 1 754 68 68 ASN CB C 39.407 0.4 1 755 68 68 ASN N N 122.485 0.1 1 756 68 68 ASN ND2 N 114.112 0.1 1 757 69 69 ASN H H 8.476 0.04 1 758 69 69 ASN HA H 4.503 0.04 1 759 69 69 ASN HB2 H 3.023 0.04 1 760 69 69 ASN HB3 H 2.895 0.04 1 761 69 69 ASN HD21 H 7.676 0.04 1 762 69 69 ASN HD22 H 6.972 0.04 1 763 69 69 ASN CA C 58.783 0.4 1 764 69 69 ASN N N 119.744 0.1 1 765 69 69 ASN ND2 N 113.619 0.1 1 766 70 70 LYS H H 7.619 0.04 1 767 70 70 LYS HA H 4.245 0.04 1 768 70 70 LYS HB2 H 1.508 0.04 1 769 70 70 LYS HB3 H 1.407 0.04 1 770 70 70 LYS CA C 55.778 0.4 1 771 70 70 LYS CB C 28.218 0.4 1 772 70 70 LYS N N 129.276 0.1 1 773 71 71 LEU H H 9.164 0.04 1 774 71 71 LEU HA H 4.863 0.04 1 775 71 71 LEU HB2 H 1.588 0.04 1 776 71 71 LEU HB3 H 1.526 0.04 1 777 71 71 LEU HD1 H 0.988 0.04 2 778 71 71 LEU HD2 H 0.975 0.04 2 779 71 71 LEU HG H 1.407 0.04 1 780 71 71 LEU C C 177.093 0.4 1 781 71 71 LEU CA C 53.064 0.4 1 782 71 71 LEU CB C 45.306 0.4 1 783 71 71 LEU CD1 C 26.118 0.4 1 784 71 71 LEU CD2 C 24.097 0.4 1 785 71 71 LEU CG C 25.279 0.4 1 786 71 71 LEU N N 121.151 0.1 1 787 72 72 LEU H H 9.493 0.04 1 788 72 72 LEU HA H 4.085 0.04 1 789 72 72 LEU HB2 H 1.610 0.04 1 790 72 72 LEU HB3 H 1.078 0.04 1 791 72 72 LEU HD1 H 0.308 0.04 2 792 72 72 LEU HD2 H -1.279 0.04 2 793 72 72 LEU HG H 0.611 0.04 1 794 72 72 LEU C C 178.631 0.4 1 795 72 72 LEU CA C 53.764 0.4 1 796 72 72 LEU CB C 43.023 0.4 1 797 72 72 LEU CD1 C 27.330 0.4 1 798 72 72 LEU CD2 C 22.291 0.4 1 799 72 72 LEU CG C 26.646 0.4 1 800 72 72 LEU N N 123.934 0.1 1 801 73 73 LYS H H 8.355 0.04 1 802 73 73 LYS HA H 3.956 0.04 1 803 73 73 LYS HB2 H 1.900 0.04 1 804 73 73 LYS HB3 H 1.521 0.04 1 805 73 73 LYS HD2 H 1.294 0.04 1 806 73 73 LYS HD3 H 1.101 0.04 1 807 73 73 LYS HE2 H 2.953 0.04 2 808 73 73 LYS HE3 H 2.953 0.04 2 809 73 73 LYS HG2 H 1.637 0.04 2 810 73 73 LYS HG3 H 1.637 0.04 2 811 73 73 LYS C C 177.671 0.4 1 812 73 73 LYS CA C 57.450 0.4 1 813 73 73 LYS CB C 34.183 0.4 1 814 73 73 LYS CD C 26.912 0.4 1 815 73 73 LYS CE C 42.492 0.4 1 816 73 73 LYS CG C 30.213 0.4 1 817 73 73 LYS N N 119.785 0.1 1 818 74 74 GLU H H 8.841 0.04 1 819 74 74 GLU HA H 4.041 0.04 1 820 74 74 GLU HB2 H 2.023 0.04 1 821 74 74 GLU HB3 H 1.945 0.04 1 822 74 74 GLU HG2 H 2.295 0.04 2 823 74 74 GLU HG3 H 2.295 0.04 2 824 74 74 GLU C C 176.425 0.4 1 825 74 74 GLU CA C 59.101 0.4 1 826 74 74 GLU CB C 29.702 0.4 1 827 74 74 GLU CG C 36.359 0.4 1 828 74 74 GLU N N 120.511 0.1 1 829 75 75 ASN H H 8.244 0.04 1 830 75 75 ASN HA H 4.804 0.04 1 831 75 75 ASN HB2 H 3.005 0.04 1 832 75 75 ASN HB3 H 2.873 0.04 1 833 75 75 ASN HD21 H 7.567 0.04 1 834 75 75 ASN HD22 H 6.882 0.04 1 835 75 75 ASN C C 174.646 0.4 1 836 75 75 ASN CA C 52.701 0.4 1 837 75 75 ASN CB C 38.000 0.4 1 838 75 75 ASN N N 114.684 0.1 1 839 75 75 ASN ND2 N 112.473 0.1 1 840 76 76 ALA H H 7.460 0.04 1 841 76 76 ALA HA H 4.332 0.04 1 842 76 76 ALA HB H 1.438 0.04 1 843 76 76 ALA C C 177.138 0.4 1 844 76 76 ALA CA C 53.814 0.4 1 845 76 76 ALA CB C 21.071 0.4 1 846 76 76 ALA N N 122.053 0.1 1 847 77 77 VAL H H 8.125 0.04 1 848 77 77 VAL HA H 4.295 0.04 1 849 77 77 VAL HB H 1.846 0.04 1 850 77 77 VAL HG1 H 1.041 0.04 2 851 77 77 VAL HG2 H 0.939 0.04 2 852 77 77 VAL CA C 58.514 0.4 1 853 77 77 VAL CB C 36.910 0.4 1 854 77 77 VAL CG1 C 21.796 0.4 1 855 77 77 VAL CG2 C 21.301 0.4 1 856 77 77 VAL N N 118.239 0.1 1 857 78 78 PRO HA H 3.183 0.04 1 858 78 78 PRO HB2 H 1.125 0.04 1 859 78 78 PRO HB3 H -0.079 0.04 1 860 78 78 PRO HD2 H 2.682 0.04 1 861 78 78 PRO HD3 H 1.478 0.04 1 862 78 78 PRO HG2 H 0.751 0.04 1 863 78 78 PRO HG3 H 0.751 0.04 1 864 78 78 PRO C C 175.367 0.4 1 865 78 78 PRO CA C 62.679 0.4 1 866 78 78 PRO CB C 30.934 0.4 1 867 78 78 PRO CD C 48.084 0.4 1 868 78 78 PRO CG C 25.984 0.4 1 869 79 79 THR H H 7.504 0.04 1 870 79 79 THR HA H 4.515 0.04 1 871 79 79 THR HB H 4.288 0.04 1 872 79 79 THR HG2 H 1.072 0.04 1 873 79 79 THR C C 175.960 0.4 1 874 79 79 THR CA C 61.657 0.4 1 875 79 79 THR CB C 72.021 0.4 1 876 79 79 THR CG2 C 22.049 0.4 1 877 79 79 THR N N 108.769 0.1 1 878 80 80 ILE H H 8.003 0.04 1 879 80 80 ILE HA H 4.085 0.04 1 880 80 80 ILE HB H 1.486 0.04 1 881 80 80 ILE HD1 H 0.559 0.04 1 882 80 80 ILE HG12 H 1.266 0.04 1 883 80 80 ILE HG13 H 0.750 0.04 1 884 80 80 ILE HG2 H 0.696 0.04 1 885 80 80 ILE C C 176.470 0.4 1 886 80 80 ILE CA C 61.470 0.4 1 887 80 80 ILE CB C 38.400 0.4 1 888 80 80 ILE CD1 C 13.465 0.4 1 889 80 80 ILE CG1 C 26.631 0.4 1 890 80 80 ILE CG2 C 17.499 0.4 1 891 80 80 ILE N N 125.984 0.1 1 892 81 81 PHE H H 8.332 0.04 1 893 81 81 PHE HA H 4.902 0.04 1 894 81 81 PHE HB2 H 3.270 0.04 1 895 81 81 PHE HB3 H 2.724 0.04 1 896 81 81 PHE HD1 H 7.088 0.04 3 897 81 81 PHE HD2 H 7.088 0.04 3 898 81 81 PHE HE1 H 6.701 0.04 3 899 81 81 PHE HE2 H 6.701 0.04 3 900 81 81 PHE HZ H 6.525 0.04 1 901 81 81 PHE CA C 56.791 0.4 1 902 81 81 PHE CB C 41.976 0.4 1 903 81 81 PHE CD1 C 132.622 0.4 3 904 81 81 PHE CE1 C 130.421 0.4 3 905 81 81 PHE N N 124.776 0.1 1 906 82 82 LEU H H 8.994 0.04 1 907 82 82 LEU HA H 4.317 0.04 1 908 82 82 LEU HB2 H 1.700 0.04 1 909 82 82 LEU HB3 H 1.610 0.04 1 910 82 82 LEU HD1 H 0.913 0.04 2 911 82 82 LEU HD2 H 0.866 0.04 2 912 82 82 LEU C C 177.299 0.4 1 913 82 82 LEU CA C 55.709 0.4 1 914 82 82 LEU CB C 42.686 0.4 1 915 82 82 LEU CD1 C 25.116 0.4 1 916 82 82 LEU CD2 C 23.857 0.4 1 917 83 83 GLU H H 8.504 0.04 1 918 83 83 GLU HA H 4.354 0.04 1 919 83 83 GLU HB2 H 2.050 0.04 1 920 83 83 GLU HB3 H 1.955 0.04 1 921 83 83 GLU HG2 H 2.293 0.04 2 922 83 83 GLU HG3 H 2.293 0.04 2 923 83 83 GLU C C 176.039 0.4 1 924 83 83 GLU CA C 56.536 0.4 1 925 83 83 GLU CB C 30.527 0.4 1 926 83 83 GLU CG C 36.353 0.4 1 927 83 83 GLU N N 121.489 0.1 1 928 84 84 LEU H H 8.239 0.04 1 929 84 84 LEU HA H 4.345 0.04 1 930 84 84 LEU HB2 H 1.608 0.04 1 931 84 84 LEU HB3 H 1.560 0.04 1 932 84 84 LEU HD1 H 0.808 0.04 2 933 84 84 LEU HD2 H 0.866 0.04 2 934 84 84 LEU HG H 1.076 0.04 1 935 84 84 LEU C C 176.811 0.4 1 936 84 84 LEU CA C 55.413 0.4 1 937 84 84 LEU CB C 42.730 0.4 1 938 84 84 LEU CD1 C 23.875 0.4 1 939 84 84 LEU CD2 C 25.183 0.4 1 940 84 84 LEU N N 123.388 0.1 1 941 85 85 VAL H H 8.027 0.04 1 942 85 85 VAL HA H 4.365 0.04 1 943 85 85 VAL HB H 2.033 0.04 1 944 85 85 VAL HG1 H 0.904 0.04 2 945 85 85 VAL HG2 H 0.904 0.04 2 946 85 85 VAL CA C 59.854 0.4 1 947 85 85 VAL CB C 33.021 0.4 1 948 85 85 VAL CG1 C 20.691 0.4 2 949 85 85 VAL N N 122.651 0.1 1 950 86 86 PRO HA H 4.365 0.04 1 951 86 86 PRO HB2 H 2.037 0.04 1 952 86 86 PRO HB3 H 1.923 0.04 1 953 86 86 PRO HD2 H 3.829 0.04 1 954 86 86 PRO HD3 H 3.631 0.04 1 955 86 86 PRO HG2 H 2.250 0.04 2 956 86 86 PRO HG3 H 2.250 0.04 2 957 86 86 PRO C C 175.966 0.4 1 958 86 86 PRO CA C 63.602 0.4 1 959 86 86 PRO CB C 27.688 0.4 1 960 86 86 PRO CD C 51.394 0.4 1 961 86 86 PRO CG C 32.273 0.4 1 962 87 87 ARG H H 7.968 0.04 1 963 87 87 ARG HA H 4.130 0.04 1 964 87 87 ARG HB2 H 1.820 0.04 1 965 87 87 ARG HB3 H 1.688 0.04 1 966 87 87 ARG HD2 H 3.163 0.04 2 967 87 87 ARG HD3 H 3.163 0.04 2 968 87 87 ARG HG2 H 1.615 0.04 2 969 87 87 ARG HG3 H 1.615 0.04 2 970 87 87 ARG CA C 68.037 0.4 1 971 87 87 ARG CB C 31.781 0.4 1 972 87 87 ARG CD C 43.769 0.4 1 973 87 87 ARG CG C 27.416 0.4 1 974 87 87 ARG N N 126.915 0.1 1 stop_ save_ save_Assigned_chem_shifts_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RRM1 _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 88 1 DG H1' H 5.972 0.04 1 2 88 1 DG H2' H 2.632 0.04 1 3 88 1 DG H2'' H 2.749 0.04 1 4 88 1 DG H3' H 4.812 0.04 1 5 88 1 DG H4' H 4.218 0.04 1 6 88 1 DG H5' H 3.708 0.04 1 7 88 1 DG H5'' H 3.711 0.04 1 8 88 1 DG H8 H 7.945 0.04 1 9 89 2 DC H1' H 6.092 0.04 1 10 89 2 DC H2' H 2.158 0.04 1 11 89 2 DC H2'' H 2.551 0.04 1 12 89 2 DC H3' H 4.808 0.04 1 13 89 2 DC H4' H 4.256 0.04 1 14 89 2 DC H5 H 5.345 0.04 1 15 89 2 DC H5' H 4.132 0.04 1 16 89 2 DC H5'' H 4.166 0.04 1 17 89 2 DC H6 H 7.513 0.04 1 18 89 2 DC H41 H 6.635 0.04 1 19 89 2 DC H42 H 8.229 0.04 1 20 90 3 DT H1' H 6.048 0.04 1 21 90 3 DT H2' H 2.142 0.04 1 22 90 3 DT H2'' H 2.556 0.04 1 23 90 3 DT H3 H 14.072 0.04 1 24 90 3 DT H3' H 4.850 0.04 1 25 90 3 DT H4' H 4.174 0.04 1 26 90 3 DT H5' H 4.092 0.04 1 27 90 3 DT H5'' H 4.134 0.04 1 28 90 3 DT H6 H 7.421 0.04 1 29 90 3 DT H71 H 1.590 0.04 2 30 90 3 DT H72 H 1.590 0.04 2 31 90 3 DT H73 H 1.590 0.04 2 32 91 4 DT H1' H 5.804 0.04 1 33 91 4 DT H2' H 2.160 0.04 1 34 91 4 DT H2'' H 2.496 0.04 1 35 91 4 DT H3 H 13.671 0.04 1 36 91 4 DT H4' H 4.857 0.04 1 37 91 4 DT H6 H 7.344 0.04 1 38 91 4 DT H71 H 1.663 0.04 2 39 91 4 DT H72 H 1.663 0.04 2 40 91 4 DT H73 H 1.663 0.04 2 41 92 5 DG H1 H 12.370 0.04 1 42 92 5 DG H1' H 5.891 0.04 1 43 92 5 DG H2' H 2.559 0.04 1 44 92 5 DG H2'' H 2.738 0.04 1 45 92 5 DG H3' H 4.896 0.04 1 46 92 5 DG H4' H 4.349 0.04 1 47 92 5 DG H5' H 4.089 0.04 1 48 92 5 DG H5'' H 4.126 0.04 1 49 92 5 DG H8 H 7.821 0.04 1 50 93 6 DT H1' H 5.805 0.04 1 51 93 6 DT H2' H 2.065 0.04 1 52 93 6 DT H2'' H 2.429 0.04 1 53 93 6 DT H3 H 13.358 0.04 1 54 93 6 DT H3' H 4.764 0.04 1 55 93 6 DT H4' H 4.338 0.04 1 56 93 6 DT H5' H 4.089 0.04 1 57 93 6 DT H5'' H 4.134 0.04 1 58 93 6 DT H6 H 7.094 0.04 1 59 93 6 DT H71 H 1.336 0.04 2 60 93 6 DT H72 H 1.336 0.04 2 61 93 6 DT H73 H 1.336 0.04 2 62 94 7 DG H1 H 12.434 0.04 1 63 94 7 DG H1' H 5.879 0.04 1 64 94 7 DG H2' H 2.515 0.04 1 65 94 7 DG H2'' H 2.689 0.04 1 66 94 7 DG H3' H 4.892 0.04 1 67 94 7 DG H4' H 4.294 0.04 1 68 94 7 DG H5' H 4.162 0.04 1 69 94 7 DG H5'' H 4.098 0.04 1 70 94 7 DG H8 H 7.763 0.04 1 71 95 8 DT H1' H 5.694 0.04 1 72 95 8 DT H2' H 2.296 0.04 1 73 95 8 DT H2'' H 1.883 0.04 1 74 95 8 DT H3 H 13.556 0.04 1 75 95 8 DT H3' H 4.889 0.04 1 76 95 8 DT H4' H 4.297 0.04 1 77 95 8 DT H5' H 4.105 0.04 1 78 95 8 DT H5'' H 4.156 0.04 1 79 95 8 DT H6 H 7.062 0.04 1 80 95 8 DT H71 H 1.315 0.04 2 81 95 8 DT H72 H 1.315 0.04 2 82 95 8 DT H73 H 1.315 0.04 2 83 96 9 DG H1 H 12.778 0.04 1 84 96 9 DG H1' H 5.545 0.04 1 85 96 9 DG H2' H 2.579 0.04 1 86 96 9 DG H2'' H 2.691 0.04 1 87 96 9 DG H8 H 7.767 0.04 1 88 98 11 DG H1' H 5.760 0.04 1 89 98 11 DG H2' H 2.392 0.04 1 90 98 11 DG H2'' H 2.622 0.04 1 91 98 11 DG H3' H 4.890 0.04 1 92 98 11 DG H4' H 4.308 0.04 1 93 98 11 DG H5' H 4.113 0.04 1 94 98 11 DG H5'' H 4.126 0.04 1 95 98 11 DG H8 H 7.576 0.04 1 96 99 12 DC H1' H 5.487 0.04 1 97 99 12 DC H2' H 1.895 0.04 1 98 99 12 DC H2'' H 2.278 0.04 1 99 99 12 DC H3' H 4.784 0.04 1 100 99 12 DC H4' H 4.326 0.04 1 101 99 12 DC H5 H 5.237 0.04 1 102 99 12 DC H5' H 4.072 0.04 1 103 99 12 DC H5'' H 4.115 0.04 1 104 99 12 DC H6 H 7.243 0.04 1 105 99 12 DC H41 H 6.328 0.04 1 106 99 12 DC H42 H 8.300 0.04 1 107 100 13 DA H1' H 5.954 0.04 1 108 100 13 DA H2 H 7.602 0.04 1 109 100 13 DA H2' H 2.679 0.04 1 110 100 13 DA H2'' H 2.838 0.04 1 111 100 13 DA H3' H 4.997 0.04 1 112 100 13 DA H4' H 4.339 0.04 1 113 100 13 DA H5' H 3.970 0.04 1 114 100 13 DA H5'' H 4.077 0.04 1 115 100 13 DA H8 H 8.150 0.04 1 116 101 14 DG H1 H 12.771 0.04 1 117 101 14 DG H1' H 5.706 0.04 1 118 101 14 DG H2' H 2.466 0.04 1 119 101 14 DG H2'' H 2.588 0.04 1 120 101 14 DG H3' H 4.932 0.04 1 121 101 14 DG H4' H 4.332 0.04 1 122 101 14 DG H5' H 4.078 0.04 1 123 101 14 DG H5'' H 4.142 0.04 1 124 101 14 DG H8 H 7.664 0.04 1 125 102 15 DC H1' H 5.712 0.04 1 126 102 15 DC H2' H 1.838 0.04 1 127 102 15 DC H2'' H 2.293 0.04 1 128 102 15 DC H3' H 4.934 0.04 1 129 102 15 DC H4' H 4.331 0.04 1 130 102 15 DC H5 H 5.318 0.04 1 131 102 15 DC H5' H 4.071 0.04 1 132 102 15 DC H5'' H 4.116 0.04 1 133 102 15 DC H6 H 7.255 0.04 1 134 102 15 DC H41 H 6.469 0.04 1 135 102 15 DC H42 H 8.317 0.04 1 136 103 16 DG H1' H 6.118 0.04 1 137 103 16 DG H2' H 2.332 0.04 1 138 103 16 DG H2'' H 2.567 0.04 1 139 103 16 DG H3' H 4.637 0.04 1 140 103 16 DG H4' H 4.137 0.04 1 141 103 16 DG H5' H 4.102 0.04 1 142 103 16 DG H5'' H 4.034 0.04 1 143 103 16 DG H8 H 7.893 0.04 1 144 104 17 DC H1' H 5.738 0.04 1 145 104 17 DC H2' H 1.946 0.04 1 146 104 17 DC H2'' H 2.397 0.04 1 147 104 17 DC H3' H 4.682 0.04 1 148 104 17 DC H4' H 4.039 0.04 1 149 104 17 DC H5 H 5.872 0.04 1 150 104 17 DC H5' H 3.699 0.04 1 151 104 17 DC H5'' H 3.699 0.04 1 152 104 17 DC H6 H 7.603 0.04 1 153 105 18 DG H1 H 12.999 0.04 1 154 105 18 DG H1' H 5.899 0.04 1 155 105 18 DG H2' H 2.665 0.04 1 156 105 18 DG H2'' H 2.705 0.04 1 157 105 18 DG H3' H 4.951 0.04 1 158 105 18 DG H4' H 4.338 0.04 1 159 105 18 DG H5' H 3.966 0.04 1 160 105 18 DG H5'' H 4.073 0.04 1 161 105 18 DG H8 H 7.942 0.04 1 162 106 19 DC H1' H 5.985 0.04 1 163 106 19 DC H2' H 2.012 0.04 1 164 106 19 DC H2'' H 2.492 0.04 1 165 106 19 DC H3' H 4.950 0.04 1 166 106 19 DC H4' H 4.338 0.04 1 167 106 19 DC H5 H 5.331 0.04 1 168 106 19 DC H5' H 4.129 0.04 1 169 106 19 DC H5'' H 4.222 0.04 1 170 106 19 DC H6 H 7.405 0.04 1 171 106 19 DC H41 H 6.520 0.04 1 172 106 19 DC H42 H 8.199 0.04 1 173 107 20 DT H1' H 5.731 0.04 1 174 107 20 DT H2' H 2.036 0.04 1 175 107 20 DT H2'' H 2.416 0.04 1 176 107 20 DT H3 H 13.906 0.04 1 177 107 20 DT H3' H 4.838 0.04 1 178 107 20 DT H4' H 4.217 0.04 1 179 107 20 DT H5' H 4.043 0.04 1 180 107 20 DT H5'' H 4.217 0.04 1 181 107 20 DT H6 H 7.271 0.04 1 182 107 20 DT H71 H 1.608 0.04 2 183 107 20 DT H72 H 1.608 0.04 2 184 107 20 DT H73 H 1.608 0.04 2 185 108 21 DG H1 H 12.717 0.04 1 186 108 21 DG H1' H 5.797 0.04 1 187 108 21 DG H2' H 2.625 0.04 1 188 108 21 DG H2'' H 2.634 0.04 1 189 108 21 DG H3' H 4.941 0.04 1 190 108 21 DG H4' H 4.346 0.04 1 191 108 21 DG H5' H 4.039 0.04 1 192 108 21 DG H5'' H 4.106 0.04 1 193 108 21 DG H8 H 7.857 0.04 1 194 109 22 DC H1' H 5.895 0.04 1 195 109 22 DC H2' H 2.132 0.04 1 196 109 22 DC H2'' H 2.427 0.04 1 197 109 22 DC H5 H 5.838 0.04 1 198 109 22 DC H6 H 7.366 0.04 1 199 109 22 DC H41 H 6.442 0.04 1 200 109 22 DC H42 H 8.083 0.04 1 201 110 23 DC H1' H 5.834 0.04 1 202 110 23 DC H2' H 2.121 0.04 1 203 110 23 DC H2'' H 2.409 0.04 1 204 110 23 DC H4' H 4.088 0.04 1 205 110 23 DC H5 H 5.429 0.04 1 206 110 23 DC H5' H 4.042 0.04 1 207 110 23 DC H5'' H 4.006 0.04 1 208 110 23 DC H6 H 7.423 0.04 1 209 110 23 DC H41 H 6.592 0.04 1 210 110 23 DC H42 H 8.310 0.04 1 211 111 24 DC H1' H 5.360 0.04 1 212 111 24 DC H2' H 2.007 0.04 1 213 111 24 DC H2'' H 2.306 0.04 1 214 111 24 DC H5 H 5.611 0.04 1 215 111 24 DC H6 H 7.454 0.04 1 216 111 24 DC H41 H 6.744 0.04 1 217 111 24 DC H42 H 8.458 0.04 1 218 112 25 DA H1' H 6.133 0.04 1 219 112 25 DA H2 H 7.600 0.04 1 220 112 25 DA H2' H 2.657 0.04 1 221 112 25 DA H2'' H 2.829 0.04 1 222 112 25 DA H3' H 4.975 0.04 1 223 112 25 DA H4' H 4.359 0.04 1 224 112 25 DA H5' H 3.990 0.04 1 225 112 25 DA H5'' H 4.081 0.04 1 226 112 25 DA H8 H 8.213 0.04 1 227 113 26 DC H1' H 5.412 0.04 1 228 113 26 DC H2' H 1.887 0.04 1 229 113 26 DC H2'' H 2.268 0.04 1 230 113 26 DC H3' H 4.967 0.04 1 231 113 26 DC H4' H 4.359 0.04 1 232 113 26 DC H5 H 5.295 0.04 1 233 113 26 DC H5' H 4.079 0.04 1 234 113 26 DC H5'' H 4.182 0.04 1 235 113 26 DC H6 H 7.224 0.04 1 236 113 26 DC H41 H 6.482 0.04 1 237 113 26 DC H42 H 8.126 0.04 1 238 114 27 DA H1' H 6.090 0.04 1 239 114 27 DA H2 H 7.482 0.04 1 240 114 27 DA H2' H 2.583 0.04 1 241 114 27 DA H2'' H 2.808 0.04 1 242 114 27 DA H3' H 4.953 0.04 1 243 114 27 DA H4' H 4.333 0.04 1 244 114 27 DA H5' H 4.004 0.04 1 245 114 27 DA H5'' H 4.090 0.04 1 246 114 27 DA H8 H 8.135 0.04 1 247 115 28 DC H1' H 5.332 0.04 1 248 115 28 DC H2' H 1.810 0.04 1 249 115 28 DC H2'' H 2.178 0.04 1 250 115 28 DC H3' H 4.952 0.04 1 251 115 28 DC H4' H 4.335 0.04 1 252 115 28 DC H5 H 5.231 0.04 1 253 115 28 DC H5' H 4.147 0.04 1 254 115 28 DC H5'' H 4.057 0.04 1 255 115 28 DC H6 H 7.153 0.04 1 256 115 28 DC H41 H 6.370 0.04 1 257 115 28 DC H42 H 8.124 0.04 1 258 116 29 DA H1' H 5.757 0.04 1 259 116 29 DA H2 H 7.095 0.04 1 260 116 29 DA H2' H 2.616 0.04 1 261 116 29 DA H2'' H 2.811 0.04 1 262 116 29 DA H3' H 4.976 0.04 1 263 116 29 DA H4' H 4.292 0.04 1 264 116 29 DA H5' H 3.944 0.04 1 265 116 29 DA H5'' H 4.036 0.04 1 266 116 29 DA H8 H 8.098 0.04 1 267 117 30 DA H1' H 5.907 0.04 1 268 117 30 DA H2 H 7.509 0.04 1 269 117 30 DA H2' H 2.559 0.04 1 270 117 30 DA H2'' H 2.754 0.04 1 271 117 30 DA H3' H 4.985 0.04 1 272 117 30 DA H4' H 4.336 0.04 1 273 117 30 DA H5' H 4.290 0.04 1 274 117 30 DA H5'' H 4.151 0.04 1 275 117 30 DA H8 H 8.008 0.04 1 276 118 31 DG H1 H 12.888 0.04 1 277 118 31 DG H1' H 5.742 0.04 1 278 118 31 DG H2' H 2.373 0.04 1 279 118 31 DG H2'' H 2.564 0.04 1 280 118 31 DG H3' H 4.857 0.04 1 281 118 31 DG H4' H 4.282 0.04 1 282 118 31 DG H5' H 4.130 0.04 1 283 118 31 DG H5'' H 4.167 0.04 1 284 118 31 DG H8 H 7.537 0.04 1 285 119 32 DC H1' H 6.094 0.04 1 286 119 32 DC H2' H 2.083 0.04 1 287 119 32 DC H2'' H 2.152 0.04 1 288 119 32 DC H3' H 4.422 0.04 1 289 119 32 DC H4' H 4.286 0.04 1 290 119 32 DC H5 H 5.290 0.04 1 291 119 32 DC H5' H 4.001 0.04 1 292 119 32 DC H5'' H 3.998 0.04 1 293 119 32 DC H6 H 7.348 0.04 1 294 119 32 DC H41 H 6.529 0.04 1 295 119 32 DC H42 H 8.083 0.04 1 stop_ save_ save_RDC_DHNN _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $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 DHN 3 GLN N 3 GLN H -3.832 $NMRView ? ? . . DHN 4 SER N 4 SER H -5.477 $NMRView ? ? . . DHN 5 CYS N 5 CYS H 4.344 $NMRView ? ? . . DHN 7 ALA N 7 ALA H -23.99 $NMRView ? ? . . DHN 8 TYR N 8 TYR H -8.473 $NMRView ? ? . . DHN 9 GLY N 9 GLY H 1.986 $NMRView ? ? . . DHN 10 CYS N 10 CYS H -10.355 $NMRView ? ? . . DHN 12 ASN N 12 ASN H -15.273 $NMRView ? ? . . DHN 15 ASP N 15 ASP H 3.286 $NMRView ? ? . . DHN 16 LYS N 16 LYS H 4.537 $NMRView ? ? . . DHN 17 ASP N 17 ASP H 17.594 $NMRView ? ? . . DHN 18 LYS N 18 LYS H -3.428 $NMRView ? ? . . DHN 20 VAL N 20 VAL H -8.205 $NMRView ? ? . . DHN 21 SER N 21 SER H -10.857 $NMRView ? ? . . DHN 27 LEU N 27 LEU H -28.897 $NMRView ? ? . . DHN 28 THR N 28 THR H -25.158 $NMRView ? ? . . DHN 29 ARG N 29 ARG H 14.901 $NMRView ? ? . . DHN 32 LEU N 32 LEU H 16.008 $NMRView ? ? . . DHN 33 CYS N 33 CYS H 11.434 $NMRView ? ? . . DHN 34 LYS N 34 LYS H 24.733 $NMRView ? ? . . DHN 35 GLU N 35 GLU H 24.717 $NMRView ? ? . . DHN 36 TRP N 36 TRP H 24.042 $NMRView ? ? . . DHN 37 GLU N 37 GLU H 23.677 $NMRView ? ? . . DHN 38 ALA N 38 ALA H 30.442 $NMRView ? ? . . DHN 39 ALA N 39 ALA H 21.588 $NMRView ? ? . . DHN 40 VAL N 40 VAL H 8.813 $NMRView ? ? . . DHN 41 ARG N 41 ARG H 11.36 $NMRView ? ? . . DHN 42 ARG N 42 ARG H 24.176 $NMRView ? ? . . DHN 43 LYS N 43 LYS H 15.585 $NMRView ? ? . . DHN 44 ASN N 44 ASN H -7.369 $NMRView ? ? . . DHN 45 PHE N 45 PHE H -3.898 $NMRView ? ? . . DHN 46 LYS N 46 LYS H 1.435 $NMRView ? ? . . DHN 48 THR N 48 THR H -5.738 $NMRView ? ? . . DHN 49 LYS N 49 LYS H -8.069 $NMRView ? ? . . DHN 50 TYR N 50 TYR H -7.396 $NMRView ? ? . . DHN 51 SER N 51 SER H -12.692 $NMRView ? ? . . DHN 52 SER N 52 SER H 29.734 $NMRView ? ? . . DHN 53 ILE N 53 ILE H 25.433 $NMRView ? ? . . DHN 54 CYS N 54 CYS H 25.77 $NMRView ? ? . . DHN 55 SER N 55 SER H -22.355 $NMRView ? ? . . DHN 56 GLU N 56 GLU H 5.38 $NMRView ? ? . . DHN 59 THR N 59 THR H -22.223 $NMRView ? ? . . DHN 61 ASP N 61 ASP H 7.257 $NMRView ? ? . . DHN 63 PHE N 63 PHE H 0.596 $NMRView ? ? . . DHN 64 LYS N 64 LYS H 1.238 $NMRView ? ? . . DHN 67 SER N 67 SER H 3.245 $NMRView ? ? . . DHN 68 ASN N 68 ASN H 3.909 $NMRView ? ? . . DHN 69 ASN N 69 ASN H 15.043 $NMRView ? ? . . DHN 72 LEU N 72 LEU H -6.353 $NMRView ? ? . . DHN 74 GLU N 74 GLU H 22.93 $NMRView ? ? . . DHN 76 ALA N 76 ALA H 0.89 $NMRView ? ? . . DHN 77 VAL N 77 VAL H -1.098 $NMRView ? ? . . DHN 79 THR N 79 THR H -18.573 $NMRView ? ? . . stop_ _Details 'measured in medium containing bacteriophage Pf1 at 15 mg/ml' _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_ save_R1_15N _Saveframe_category T1_relaxation _Details . loop_ _Software_label $NMRView stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name THAP_domain _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 GLN N 1.231 0.115 2 4 SER N 1.915 0.089 3 5 CYS N 1.900 0.086 4 6 SER N 1.449 0.058 5 7 ALA N 1.620 0.045 6 8 TYR N 1.585 0.100 7 9 GLY N 1.579 0.050 8 10 CYS N 1.554 0.042 9 12 ASN N 1.566 0.053 10 13 ARG N 1.585 0.042 11 14 TYR N 1.833 0.115 12 15 ASP N 1.723 0.053 13 16 LYS N 1.430 0.031 14 17 ASP N 1.392 0.039 15 18 LYS N 1.403 0.040 16 20 VAL N 1.206 0.097 17 21 SER N 1.860 0.133 18 22 PHE N 1.625 0.081 19 23 HIS N 1.648 0.138 20 24 LYS N 1.734 0.101 21 25 PHE N 1.815 0.172 22 27 LEU N 1.504 0.037 23 28 THR N 1.563 0.043 24 29 ARG N 1.418 0.039 25 31 SER N 2.388 0.603 26 32 LEU N 1.479 0.035 27 33 CYS N 1.523 0.043 28 34 LYS N 1.421 0.052 29 35 GLU N 1.364 0.041 30 36 TRP N 1.524 0.057 31 37 GLU N 1.422 0.034 32 38 ALA N 1.349 0.033 33 39 ALA N 1.393 0.044 34 40 VAL N 1.530 0.057 35 41 ARG N 1.559 0.073 36 42 ARG N 1.237 0.087 37 43 LYS N 1.640 0.197 38 44 ASN N 1.469 0.122 39 45 PHE N 1.244 0.070 40 46 LYS N 1.240 0.069 41 48 THR N 1.570 0.045 42 49 LYS N 1.717 0.053 43 50 TYR N 1.724 0.068 44 51 SER N 1.634 0.041 45 52 SER N 1.545 0.083 46 53 ILE N 1.446 0.071 47 54 CYS N 1.405 0.049 48 55 SER N 1.717 0.085 49 56 GLU N 1.715 0.056 50 58 PHE N 1.637 0.050 51 59 THR N 1.646 0.047 52 61 ASP N 1.662 0.058 53 62 SER N 1.582 0.073 54 63 PHE N 1.790 0.073 55 64 LYS N 1.490 0.058 56 65 ARG N 1.588 0.079 57 66 GLU N 1.541 0.071 58 67 SER N 1.227 0.086 59 68 ASN N 1.446 0.312 60 69 ASN N 1.381 0.083 61 72 LEU N 1.616 0.054 62 73 LYS N 1.517 0.040 63 74 GLU N 1.393 0.048 64 75 ASN N 1.511 0.050 65 76 ALA N 1.434 0.046 66 77 VAL N 1.375 0.057 67 79 THR N 1.612 0.090 68 80 ILE N 1.467 0.192 69 81 PHE N 1.774 0.295 70 83 GLU N 1.712 0.046 71 84 LEU N 1.745 0.059 72 85 VAL N 1.505 0.066 73 87 ARG N 1.094 0.100 stop_ save_ save_R2_15N _Saveframe_category T2_relaxation _Details . loop_ _Software_label $NMRView stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nx _T2_value_units s-1 _Mol_system_component_name THAP_domain _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 GLN N 13.640 2.569 . . 2 4 SER N 21.692 3.101 . . 3 5 CYS N 20.448 3.270 . . 4 6 SER N 21.696 3.419 . . 5 7 ALA N 18.209 2.890 . . 6 8 TYR N 19.351 3.436 . . 7 9 GLY N 16.548 2.486 . . 8 10 CYS N 16.736 2.400 . . 9 12 ASN N 19.454 3.132 . . 10 13 ARG N 21.057 3.514 . . 11 14 TYR N 17.578 2.868 . . 12 15 ASP N 17.963 2.974 . . 13 16 LYS N 18.931 3.004 . . 14 17 ASP N 18.757 2.626 . . 15 18 LYS N 15.332 1.924 . . 16 20 VAL N 13.568 1.973 . . 17 21 SER N 23.568 4.473 . . 18 22 PHE N 19.882 2.993 . . 19 23 HIS N 27.706 7.254 . . 20 24 LYS N 21.120 3.950 . . 21 25 PHE N 18.008 3.026 . . 22 27 LEU N 17.511 2.462 . . 23 28 THR N 14.523 2.048 . . 24 29 ARG N 18.212 3.087 . . 25 31 SER N 21.107 3.173 . . 26 32 LEU N 17.015 2.336 . . 27 33 CYS N 18.844 3.326 . . 28 34 LYS N 19.262 3.481 . . 29 35 GLU N 19.612 3.505 . . 30 36 TRP N 18.597 2.885 . . 31 37 GLU N 19.563 3.093 . . 32 38 ALA N 19.440 2.778 . . 33 39 ALA N 19.588 3.550 . . 34 40 VAL N 22.835 4.654 . . 35 41 ARG N 26.069 4.886 . . 36 42 ARG N 17.531 2.292 . . 37 43 LYS N 16.765 2.988 . . 38 44 ASN N 16.583 2.142 . . 39 45 PHE N 13.907 2.170 . . 40 46 LYS N 15.603 1.911 . . 41 48 THR N 15.293 2.217 . . 42 49 LYS N 16.917 2.318 . . 43 50 TYR N 18.006 2.539 . . 44 51 SER N 17.074 2.554 . . 45 52 SER N 19.771 2.704 . . 46 53 ILE N 18.598 2.713 . . 47 54 CYS N 17.154 2.795 . . 48 55 SER N 17.923 2.509 . . 49 56 GLU N 23.274 4.354 . . 50 58 PHE N 18.828 2.432 . . 51 59 THR N 16.075 2.077 . . 52 61 ASP N 17.957 3.140 . . 53 62 SER N 17.805 2.775 . . 54 63 PHE N 17.857 2.819 . . 55 64 LYS N 18.146 2.866 . . 56 65 ARG N 32.472 8.066 . . 57 66 GLU N 18.719 3.268 . . 58 67 SER N 13.161 1.598 . . 59 68 ASN N 24.832 5.505 . . 60 69 ASN N 30.962 7.886 . . 61 72 LEU N 17.047 2.521 . . 62 73 LYS N 18.453 2.834 . . 63 74 GLU N 17.561 2.332 . . 64 75 ASN N 17.747 3.088 . . 65 76 ALA N 19.042 3.176 . . 66 77 VAL N 16.564 2.780 . . 67 79 THR N 15.450 2.316 . . 68 80 ILE N 35.023 9.842 . . 69 81 PHE N 32.310 8.017 . . 70 83 GLU N 15.502 2.140 . . 71 84 LEU N 7.164 1.934 . . 72 85 VAL N 5.987 1.891 . . 73 87 ARG N 4.054 2.109 . . stop_ save_ save_heteronuclear_noe _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 15N HSQC Heteronuclear NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name THAP_domain _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 GLN 0.604 0.090 4 SER 0.837 0.086 5 CYS 0.721 0.088 6 SER 0.794 0.089 7 ALA 0.842 0.083 8 TYR 0.880 0.013 9 GLY 0.702 0.084 10 CYS 0.711 0.085 12 ASN 0.789 0.084 13 ARG 0.796 0.084 14 TYR 0.824 0.085 15 ASP 0.812 0.083 16 LYS 0.760 0.084 17 ASP 0.763 0.082 18 LYS 0.770 0.082 20 VAL 0.637 0.082 21 SER 0.842 0.086 22 PHE 0.783 0.086 23 HIS 0.810 0.012 24 LYS 0.815 0.088 25 PHE 0.764 0.086 27 LEU 0.797 0.083 28 THR 0.780 0.082 29 ARG 0.756 0.082 31 SER 0.737 0.014 32 LEU 0.753 0.083 33 CYS 0.820 0.084 34 LYS 0.791 0.083 35 GLU 0.792 0.084 36 TRP 0.816 0.085 37 GLU 0.777 0.085 38 ALA 0.793 0.085 39 ALA 0.822 0.083 40 VAL 0.777 0.087 41 ARG 0.775 0.088 42 ARG 0.616 0.086 43 LYS 0.570 0.086 44 ASN 0.612 0.090 45 PHE 0.565 0.082 46 LYS 0.620 0.084 48 THR 0.811 0.086 49 LYS 0.790 0.084 50 TYR 0.758 0.083 51 SER 0.782 0.083 52 SER 0.786 0.090 53 ILE 0.846 0.088 54 CYS 0.851 0.087 55 SER 0.826 0.085 56 GLU 0.893 0.084 58 PHE 0.841 0.083 59 THR 0.772 0.083 61 ASP 0.771 0.082 62 SER 0.796 0.083 63 PHE 0.816 0.082 64 LYS 0.761 0.086 65 ARG 0.620 0.012 66 GLU 0.577 0.085 67 SER 0.376 0.084 68 ASN 0.547 0.026 69 ASN 0.546 0.087 72 LEU 0.777 0.086 73 LYS 0.786 0.083 74 GLU 0.801 0.083 75 ASN 0.783 0.086 76 ALA 0.794 0.082 77 VAL 0.746 0.085 79 THR 0.744 0.015 80 ILE 0.934 0.017 81 PHE 0.773 0.014 83 GLU 0.480 0.084 84 LEU 0.286 0.081 85 VAL 0.038 0.081 87 ARG -0.404 0.000 stop_ save_