data_15562 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of S. cerevisiae PDCD5-like Protein Ymr074cp ; _BMRB_accession_number 15562 _BMRB_flat_file_name bmr15562.str _Entry_type original _Submission_date 2007-11-25 _Accession_date 2007-11-25 _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 Hong Jingjun . . 2 Zhang Jiahai . . 3 Liu Zhijun . . 4 Shi Yunyu . . 5 Wu Jihui . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 residual_dipolar_couplings 2 S2_parameters 1 T1_relaxation 2 T2_relaxation 2 heteronucl_NOE 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 563 "13C chemical shifts" 466 "15N chemical shifts" 118 "coupling constants" 58 "T1 relaxation values" 175 "T2 relaxation values" 173 "residual dipolar couplings" 161 "order parameters" 43 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-29 update BMRB 'comp_index_ID and comp_ID and other tag values corrected' 2009-08-21 update BMRB 'complete entry citation' 2009-06-17 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of S. cerevisiae PDCD5-like protein and its promoting role in H(2)O(2)-induced apoptosis in yeast.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19469552 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hong Jingjun . . 2 Zhang Jiahai . . 3 Liu Zhijun . . 4 Qin Su . . 5 Wu Jihui . . 6 Shi Yunyu . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 48 _Journal_issue 29 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6824 _Page_last 6834 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ymr074cp (1-116) monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $N116 MSL_1 $entity_MTN MSL_2 $entity_MTN 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_N116 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common N116 _Molecular_mass 12577.217 _Mol_thiol_state 'not available' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; MDPELQAIREARLAQLKNNS GGTNGDRNSGANNGGGENSA PVGAAIANFLEPQALERLSR VALVRRDRAQAVETYLKKLI ATNNVTHKITEAEIVSILNG IAKQQNSQNNSKIIFEAAAL EHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 PRO 4 GLU 5 LEU 6 GLN 7 ALA 8 ILE 9 ARG 10 GLU 11 ALA 12 ARG 13 LEU 14 ALA 15 GLN 16 LEU 17 LYS 18 ASN 19 ASN 20 SER 21 GLY 22 GLY 23 THR 24 ASN 25 GLY 26 ASP 27 ARG 28 ASN 29 SER 30 GLY 31 ALA 32 ASN 33 ASN 34 GLY 35 GLY 36 GLY 37 GLU 38 ASN 39 SER 40 ALA 41 PRO 42 VAL 43 GLY 44 ALA 45 ALA 46 ILE 47 ALA 48 ASN 49 PHE 50 LEU 51 GLU 52 PRO 53 GLN 54 ALA 55 LEU 56 GLU 57 ARG 58 LEU 59 SER 60 ARG 61 VAL 62 ALA 63 LEU 64 VAL 65 ARG 66 ARG 67 ASP 68 ARG 69 ALA 70 GLN 71 ALA 72 VAL 73 GLU 74 THR 75 TYR 76 LEU 77 LYS 78 LYS 79 LEU 80 ILE 81 ALA 82 THR 83 ASN 84 ASN 85 VAL 86 THR 87 HIS 88 LYS 89 ILE 90 THR 91 GLU 92 ALA 93 GLU 94 ILE 95 VAL 96 SER 97 ILE 98 LEU 99 ASN 100 GLY 101 ILE 102 ALA 103 LYS 104 GLN 105 GLN 106 ASN 107 SER 108 GLN 109 ASN 110 ASN 111 SER 112 LYS 113 ILE 114 ILE 115 PHE 116 GLU 117 ALA 118 ALA 119 ALA 120 LEU 121 GLU 122 HIS 123 HIS 124 HIS 125 HIS 126 HIS 127 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2FH0 "Nmr Ensemble Of The Yeast Saccharomyces Cerevisiae Protein Ymr074cp Core Region" 63.78 81 100.00 100.00 3.83e-48 PDB 2JXN "Solution Structure Of S. Cerevisiae Pdcd5-Like Protein Ymr074cp" 100.00 127 98.43 98.43 1.56e-83 DBJ GAA25515 "K7_Ymr074cp [Saccharomyces cerevisiae Kyokai no. 7]" 91.34 145 100.00 100.00 1.01e-75 EMBL CAA88799 "unknown [Saccharomyces cerevisiae]" 91.34 145 100.00 100.00 1.01e-75 EMBL CAY81892 "EC1118_1M3_2399p [Saccharomyces cerevisiae EC1118]" 91.34 145 99.14 99.14 2.87e-74 GB AHY76530 "hypothetical protein H779_YJM993M00217 [Saccharomyces cerevisiae YJM993]" 91.34 145 100.00 100.00 1.01e-75 GB AJP40773 "hypothetical protein F842_YJM1078M00217 [Saccharomyces cerevisiae YJM1078]" 91.34 145 100.00 100.00 1.01e-75 GB AJS61942 "hypothetical protein H747_YJM189M00210 [Saccharomyces cerevisiae YJM189]" 91.34 145 100.00 100.00 1.01e-75 GB AJS62378 "hypothetical protein H748_YJM193M00217 [Saccharomyces cerevisiae YJM193]" 91.34 145 100.00 100.00 1.01e-75 GB AJS62816 "hypothetical protein H749_YJM195M00217 [Saccharomyces cerevisiae YJM195]" 91.34 145 100.00 100.00 1.01e-75 REF NP_013790 "hypothetical protein YMR074C [Saccharomyces cerevisiae S288c]" 91.34 145 100.00 100.00 1.01e-75 SP Q04773 "RecName: Full=Uncharacterized protein YMR074C" 91.34 145 100.00 100.00 1.01e-75 TPG DAA09972 "TPA: hypothetical protein YMR074C [Saccharomyces cerevisiae S288c]" 91.34 145 100.00 100.00 1.01e-75 stop_ save_ ############# # Ligands # ############# save_MTN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate' _BMRB_code MTN _PDB_code MTN _Molecular_mass 264.385 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C12 C12 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H63 H63 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H73 H73 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H93 H93 H . 0 . ? N1 N1 N . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? S1 S1 S . 0 . ? S2 S2 S . 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 O1 N1 ? ? SING N1 C1 ? ? SING N1 C5 ? ? SING C1 C2 ? ? SING C1 C8 ? ? SING C1 C9 ? ? DOUB C2 C3 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 C5 ? ? SING C4 S1 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C6 H63 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C7 H73 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C9 H93 ? ? SING S1 S2 ? ? DOUB S2 O2 ? ? DOUB S2 O3 ? ? SING S2 C12 ? ? SING C12 H4 ? ? SING C12 H1 ? ? SING C12 H3 ? ? 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 _Strain _Gene_mnemonic _Details $N116 . 4932 Eukaryota Fungi SACCHAROMYCES CEREVISIAE S288C YMR074C ; Ymr074cp (1-116) Residues 117-127 represent a his tag ; stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $N116 'recombinant technology' . Escherichia coli BL21(DE3) PET-22B(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'N116 A7C attached MTSL' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N116 0.2 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' D2O 10 % '[U-100% 2H]' H2O 90 % 'natural abundance' '1-oxyl-2, 2, 5, 5-tetramethyl-3-pyrroline-3-methylmethanethiosulfonate' 0.2 mM 'natural abundance' ascorbate 1 mM 'natural abundance' stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution _Details N116 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N116 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' D2O 10 % '[U-100% 2H]' H2O 90 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'N116 A7C attached MTSL' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N116 0.2 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' D2O 10 % '[U-100% 2H]' H2O 90 % 'natural abundance' '1-oxyl-2, 2, 5, 5-tetramethyl-3-pyrroline-3-methylmethanethiosulfonate' 0.2 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details N116 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N116 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' D2O 100 % '[U-100% 2H]' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details N116 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N116 1 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' D2O 10 % '[U-100% 2H]' H2O 90 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type gel _Details 'To provide weak alignment of molecule' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N116 1 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' D2O 10 % '[U-100% 2H]' H2O 90 % 'natural abundance' 'polyacrylamide gel' '7 or 8' % 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details 'N116 A11C attached MTSL' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N116 0.2 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' D2O 10 % '[U-100% 2H]' H2O 90 % 'natural abundance' '1-oxyl-2, 2, 5, 5-tetramethyl-3-pyrroline-3-methylmethanethiosulfonate' 0.2 mM 'natural abundance' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solution _Details 'N116 A11C attached MTSL' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N116 0.2 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' D2O 10 % '[U-100% 2H]' H2O 90 % 'natural abundance' '1-oxyl-2, 2, 5, 5-tetramethyl-3-pyrroline-3-methylmethanethiosulfonate' 0.2 mM 'natural abundance' ascorbate 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.18 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Th' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . 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 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_2D_1H-15N_IPAP_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP HSQC' _Sample_label $sample_5 save_ save_2D_1H-15N_IPAP_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP HSQC' _Sample_label $sample_6 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_C(CO)NH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CBCACO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CBCACO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_15N-edited-NOESY-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited-NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_13C-edited-NOESY-HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited-NOESY-HSQC' _Sample_label $sample_2 save_ save_H-D_exchange_18 _Saveframe_category NMR_applied_experiment _Experiment_name 'H-D exchange' _Sample_label $sample_2 save_ save_NMR_relaxation_19 _Saveframe_category NMR_applied_experiment _Experiment_name 'NMR relaxation' _Sample_label $sample_5 save_ save_NMR_relaxation_20 _Saveframe_category NMR_applied_experiment _Experiment_name 'NMR relaxation' _Sample_label $sample_5 save_ save_2D_1H-15N_HSQC_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_7 save_ save_2D_1H-15N_HSQC_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_8 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.0 . pH pressure 1 . atm stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details 'for H_D exchange experiments' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 295 . K pH 6.0 . 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 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 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 '13C chemical shift error of 0.2 for CO' loop_ _Software_label $NMRPipe $SPARKY stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D CBCANH' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D C(CO)NH-TOCSY' '3D HBHA(CBCACO)NH' '3D H(CCO)NH-TOCSY' '3D 15N-edited-NOESY-HSQC' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D 13C-edited-NOESY-HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.04 0.02 1 2 1 1 MET HB2 H 2.08 0.02 2 3 1 1 MET HG2 H 2.55 0.02 2 4 1 1 MET HG3 H 2.51 0.02 2 5 1 1 MET C C 171.91 0.2 1 6 1 1 MET CA C 54.71 0.1 1 7 1 1 MET CB C 32.99 0.1 1 8 1 1 MET CG C 30.74 0.1 1 9 2 2 ASP H H 8.76 0.02 1 10 2 2 ASP HA H 4.88 0.02 1 11 2 2 ASP HB2 H 2.75 0.02 2 12 2 2 ASP HB3 H 2.55 0.02 2 13 2 2 ASP C C 174.48 0.2 1 14 2 2 ASP CA C 52.73 0.1 1 15 2 2 ASP CB C 41.11 0.1 1 16 2 2 ASP N N 126.02 0.1 1 17 3 3 PRO HA H 4.32 0.02 1 18 3 3 PRO HB2 H 2.29 0.02 2 19 3 3 PRO HB3 H 1.92 0.02 2 20 3 3 PRO HD2 H 3.89 0.02 2 21 3 3 PRO HD3 H 3.81 0.02 2 22 3 3 PRO HG2 H 2.02 0.02 2 23 3 3 PRO C C 178.07 0.2 1 24 3 3 PRO CA C 63.93 0.1 1 25 3 3 PRO CB C 32.17 0.1 1 26 3 3 PRO CD C 50.91 0.1 1 27 3 3 PRO CG C 27.31 0.1 1 28 4 4 GLU H H 8.53 0.02 1 29 4 4 GLU HA H 4.15 0.02 1 30 4 4 GLU HB2 H 1.98 0.02 2 31 4 4 GLU HG2 H 2.26 0.02 2 32 4 4 GLU HG3 H 2.2 0.02 2 33 4 4 GLU C C 177.68 0.2 1 34 4 4 GLU CA C 57.87 0.1 1 35 4 4 GLU CB C 29.64 0.1 1 36 4 4 GLU CG C 36.5 0.1 1 37 4 4 GLU N N 119.97 0.1 1 38 5 5 LEU H H 7.84 0.02 1 39 5 5 LEU HA H 4.17 0.02 1 40 5 5 LEU HB2 H 1.63 0.02 2 41 5 5 LEU HD1 H 0.91 0.02 1 42 5 5 LEU HD2 H 0.85 0.02 1 43 5 5 LEU HG H 1.61 0.02 1 44 5 5 LEU C C 178.73 0.2 1 45 5 5 LEU CA C 56.37 0.1 1 46 5 5 LEU CB C 41.88 0.1 1 47 5 5 LEU CD1 C 24.73 0.1 1 48 5 5 LEU CD2 C 23.27 0.1 1 49 5 5 LEU CG C 27.06 0.1 1 50 5 5 LEU N N 121.44 0.1 1 51 6 6 GLN H H 8.25 0.02 1 52 6 6 GLN HA H 4 0.02 1 53 6 6 GLN HB2 H 2.02 0.02 2 54 6 6 GLN HE21 H 7.61 0.02 2 55 6 6 GLN HG2 H 2.32 0.02 2 56 6 6 GLN C C 177 0.2 1 57 6 6 GLN CA C 58.22 0.1 1 58 6 6 GLN CB C 28.38 0.1 1 59 6 6 GLN CG C 33.2 0.1 1 60 6 6 GLN N N 120.54 0.1 1 61 6 6 GLN NE2 N 112.45 0.1 1 62 7 7 ALA H H 8 0.02 1 63 7 7 ALA HA H 4.15 0.02 1 64 7 7 ALA HB H 1.41 0.02 1 65 7 7 ALA C C 179.97 0.2 1 66 7 7 ALA CA C 54.32 0.1 1 67 7 7 ALA CB C 18.75 0.1 1 68 7 7 ALA N N 121.66 0.1 1 69 8 8 ILE H H 7.68 0.02 1 70 8 8 ILE HA H 3.85 0.02 1 71 8 8 ILE HB H 1.91 0.02 1 72 8 8 ILE HD1 H 0.81 0.02 1 73 8 8 ILE HG12 H 1.6 0.02 2 74 8 8 ILE HG13 H 1.16 0.02 2 75 8 8 ILE HG2 H 0.88 0.02 1 76 8 8 ILE C C 177.74 0.2 1 77 8 8 ILE CA C 63.52 0.1 1 78 8 8 ILE CB C 38.11 0.1 1 79 8 8 ILE CD1 C 13.56 0.1 1 80 8 8 ILE CG1 C 28.41 0.1 1 81 8 8 ILE CG2 C 17.9 0.1 1 82 8 8 ILE N N 119.61 0.1 1 83 9 9 ARG H H 8.05 0.02 1 84 9 9 ARG HA H 4.03 0.02 1 85 9 9 ARG HB2 H 1.85 0.02 2 86 9 9 ARG HD2 H 3.14 0.02 2 87 9 9 ARG HG2 H 1.66 0.02 2 88 9 9 ARG HG3 H 1.52 0.02 2 89 9 9 ARG C C 178.21 0.2 1 90 9 9 ARG CA C 58.65 0.1 1 91 9 9 ARG CB C 30.05 0.1 1 92 9 9 ARG CD C 43.65 0.1 1 93 9 9 ARG CG C 27.42 0.1 1 94 9 9 ARG N N 122.36 0.1 1 95 10 10 GLU H H 8.36 0.02 1 96 10 10 GLU HA H 3.99 0.02 1 97 10 10 GLU HB2 H 1.99 0.02 2 98 10 10 GLU HG2 H 2.37 0.02 2 99 10 10 GLU HG3 H 2.24 0.02 2 100 10 10 GLU C C 178.26 0.2 1 101 10 10 GLU CA C 58.58 0.1 1 102 10 10 GLU CB C 29.53 0.1 1 103 10 10 GLU CG C 36.51 0.1 1 104 10 10 GLU N N 119.21 0.1 1 105 11 11 ALA H H 7.97 0.02 1 106 11 11 ALA HA H 4.18 0.02 1 107 11 11 ALA HB H 1.42 0.02 1 108 11 11 ALA C C 179.45 0.2 1 109 11 11 ALA CA C 54.18 0.1 1 110 11 11 ALA CB C 18.59 0.1 1 111 11 11 ALA N N 123.07 0.1 1 112 12 12 ARG H H 8.03 0.02 1 113 12 12 ARG HA H 4.12 0.02 1 114 12 12 ARG HB2 H 1.85 0.02 2 115 12 12 ARG HD2 H 3.15 0.02 2 116 12 12 ARG HG2 H 1.67 0.02 2 117 12 12 ARG C C 178.11 0.2 1 118 12 12 ARG CA C 58.1 0.1 1 119 12 12 ARG CB C 30.1 0.1 1 120 12 12 ARG CD C 43.25 0.1 1 121 12 12 ARG CG C 26.98 0.1 1 122 12 12 ARG N N 118.95 0.1 1 123 13 13 LEU H H 7.97 0.02 1 124 13 13 LEU HA H 4.11 0.02 1 125 13 13 LEU HB2 H 1.73 0.02 2 126 13 13 LEU HB3 H 1.52 0.02 2 127 13 13 LEU HD1 H 0.86 0.02 1 128 13 13 LEU HD2 H 0.82 0.02 1 129 13 13 LEU HG H 1.67 0.02 1 130 13 13 LEU C C 178.6 0.2 1 131 13 13 LEU CA C 56.83 0.1 1 132 13 13 LEU CB C 41.73 0.1 1 133 13 13 LEU CD1 C 24.94 0.1 1 134 13 13 LEU CD2 C 23 0.1 1 135 13 13 LEU CG C 26.86 0.1 1 136 13 13 LEU N N 120.4 0.1 1 137 14 14 ALA H H 7.92 0.02 1 138 14 14 ALA HA H 4.13 0.02 1 139 14 14 ALA HB H 1.4 0.02 1 140 14 14 ALA C C 178.83 0.2 1 141 14 14 ALA CA C 53.97 0.1 1 142 14 14 ALA CB C 18.8 0.1 1 143 14 14 ALA N N 122.16 0.1 1 144 15 15 GLN H H 7.85 0.02 1 145 15 15 GLN HA H 4.16 0.02 1 146 15 15 GLN HB2 H 2.06 0.02 2 147 15 15 GLN HE22 H 6.81 0.02 2 148 15 15 GLN HG2 H 2.4 0.02 2 149 15 15 GLN C C 176.95 0.2 1 150 15 15 GLN CA C 57.01 0.1 1 151 15 15 GLN CB C 28.79 0.1 1 152 15 15 GLN CG C 33.88 0.1 1 153 15 15 GLN N N 117.54 0.1 1 154 15 15 GLN NE2 N 111.78 0.1 1 155 16 16 LEU H H 7.86 0.02 1 156 16 16 LEU HA H 4.19 0.02 1 157 16 16 LEU HB2 H 1.7 0.02 2 158 16 16 LEU HB3 H 1.55 0.02 2 159 16 16 LEU HD1 H 0.86 0.02 1 160 16 16 LEU HD2 H 0.82 0.02 1 161 16 16 LEU HG H 1.56 0.02 1 162 16 16 LEU C C 177.92 0.2 1 163 16 16 LEU CA C 56.03 0.1 1 164 16 16 LEU CB C 42 0.1 1 165 16 16 LEU CD1 C 24.95 0.1 1 166 16 16 LEU CD2 C 23.19 0.1 1 167 16 16 LEU CG C 27.13 0.1 1 168 16 16 LEU N N 121.06 0.1 1 169 17 17 LYS H H 7.97 0.02 1 170 17 17 LYS HA H 4.19 0.02 1 171 17 17 LYS HB2 H 1.78 0.02 2 172 17 17 LYS HD2 H 1.62 0.02 2 173 17 17 LYS HE2 H 2.92 0.02 2 174 17 17 LYS HG2 H 1.38 0.02 2 175 17 17 LYS C C 176.7 0.2 1 176 17 17 LYS CA C 56.99 0.1 1 177 17 17 LYS CB C 32.73 0.1 1 178 17 17 LYS CD C 28.99 0.1 1 179 17 17 LYS CE C 41.85 0.1 1 180 17 17 LYS CG C 24.72 0.1 1 181 17 17 LYS N N 120.14 0.1 1 182 18 18 ASN H H 8.2 0.02 1 183 18 18 ASN HA H 4.22 0.02 1 184 18 18 ASN C C 175.23 0.2 1 185 18 18 ASN CA C 53.5 0.1 1 186 18 18 ASN CB C 38.85 0.1 1 187 18 18 ASN N N 118.67 0.1 1 188 19 19 ASN H H 8.2 0.02 1 189 19 19 ASN HA H 4.43 0.02 1 190 19 19 ASN C C 174.5 0.2 1 191 19 19 ASN CA C 53.45 0.1 1 192 19 19 ASN CB C 38.94 0.1 1 193 19 19 ASN N N 115.9 0.1 1 194 20 20 SER H H 8.12 0.02 1 195 20 20 SER HA H 4.4 0.02 1 196 20 20 SER HB2 H 3.86 0.02 2 197 20 20 SER CA C 59.03 0.1 1 198 20 20 SER CB C 63.81 0.1 1 199 20 20 SER N N 115.86 0.1 1 200 21 21 GLY H H 8.41 0.02 1 201 21 21 GLY HA2 H 3.95 0.02 2 202 21 21 GLY C C 174.65 0.2 1 203 21 21 GLY CA C 45.49 0.1 1 204 21 21 GLY N N 110.58 0.1 1 205 22 22 GLY H H 8.22 0.02 1 206 22 22 GLY HA2 H 3.98 0.02 2 207 22 22 GLY C C 174.55 0.2 1 208 22 22 GLY CA C 45.13 0.1 1 209 22 22 GLY N N 108.66 0.1 1 210 23 23 THR H H 8.16 0.02 1 211 23 23 THR HA H 4.33 0.02 1 212 23 23 THR HB H 4.22 0.02 1 213 23 23 THR HG2 H 1.13 0.02 1 214 23 23 THR C C 174.6 0.2 1 215 23 23 THR CA C 61.96 0.1 1 216 23 23 THR CB C 69.85 0.1 1 217 23 23 THR CG2 C 21.4 0.1 1 218 23 23 THR N N 113.49 0.1 1 219 24 24 ASN H H 8.52 0.02 1 220 24 24 ASN HA H 4.67 0.02 1 221 24 24 ASN HB2 H 2.78 0.02 2 222 24 24 ASN C C 175.69 0.2 1 223 24 24 ASN CA C 53.63 0.1 1 224 24 24 ASN CB C 38.83 0.1 1 225 24 24 ASN N N 120.66 0.1 1 226 25 25 GLY H H 8.3 0.02 1 227 25 25 GLY HA2 H 3.88 0.02 2 228 25 25 GLY C C 173.9 0.2 1 229 25 25 GLY CA C 45.65 0.1 1 230 25 25 GLY N N 109.19 0.1 1 231 26 26 ASP H H 8.16 0.02 1 232 26 26 ASP HA H 4.54 0.02 1 233 26 26 ASP HB2 H 2.65 0.02 2 234 26 26 ASP HB3 H 2.61 0.02 2 235 26 26 ASP C C 176.65 0.2 1 236 26 26 ASP CA C 54.34 0.1 1 237 26 26 ASP CB C 41.09 0.1 1 238 26 26 ASP N N 120.27 0.1 1 239 27 27 ARG H H 8.29 0.02 1 240 27 27 ARG HA H 4.24 0.02 1 241 27 27 ARG HB2 H 1.82 0.02 2 242 27 27 ARG HB3 H 1.73 0.02 2 243 27 27 ARG HD2 H 3.14 0.02 2 244 27 27 ARG HG2 H 1.57 0.02 2 245 27 27 ARG C C 176.34 0.2 1 246 27 27 ARG CA C 56.64 0.1 1 247 27 27 ARG CB C 30.28 0.1 1 248 27 27 ARG CD C 43.23 0.1 1 249 27 27 ARG CG C 26.94 0.1 1 250 27 27 ARG N N 121.34 0.1 1 251 28 28 ASN H H 8.44 0.02 1 252 28 28 ASN HA H 4.72 0.02 1 253 28 28 ASN HB2 H 2.82 0.02 2 254 28 28 ASN HB3 H 2.75 0.02 2 255 28 28 ASN C C 175.45 0.2 1 256 28 28 ASN CA C 53.44 0.1 1 257 28 28 ASN CB C 38.98 0.1 1 258 28 28 ASN N N 119.1 0.1 1 259 29 29 SER H H 8.27 0.02 1 260 29 29 SER HA H 4.36 0.02 1 261 29 29 SER HB2 H 3.82 0.02 2 262 29 29 SER C C 175.09 0.2 1 263 29 29 SER CA C 59 0.1 1 264 29 29 SER CB C 63.81 0.1 1 265 29 29 SER N N 116.04 0.1 1 266 30 30 GLY H H 8.41 0.02 1 267 30 30 GLY HA2 H 3.91 0.02 2 268 30 30 GLY C C 174 0.2 1 269 30 30 GLY CA C 45.52 0.1 1 270 30 30 GLY N N 110.73 0.1 1 271 31 31 ALA H H 8.05 0.02 1 272 31 31 ALA HA H 4.23 0.02 1 273 31 31 ALA HB H 1.31 0.02 1 274 31 31 ALA C C 177.6 0.2 1 275 31 31 ALA CA C 52.65 0.1 1 276 31 31 ALA CB C 19.23 0.1 1 277 31 31 ALA N N 123.41 0.1 1 278 32 32 ASN H H 8.4 0.02 1 279 32 32 ASN HA H 4.64 0.02 1 280 32 32 ASN HB2 H 2.81 0.02 2 281 32 32 ASN HB3 H 2.71 0.02 2 282 32 32 ASN C C 175.12 0.2 1 283 32 32 ASN CA C 53.21 0.1 1 284 32 32 ASN CB C 38.86 0.1 1 285 32 32 ASN N N 117.47 0.1 1 286 33 33 ASN H H 8.34 0.02 1 287 33 33 ASN HA H 4.68 0.02 1 288 33 33 ASN HB2 H 2.77 0.02 2 289 33 33 ASN C C 175.8 0.2 1 290 33 33 ASN CA C 53.45 0.1 1 291 33 33 ASN CB C 38.8 0.1 1 292 33 33 ASN N N 119.15 0.1 1 293 34 34 GLY H H 8.38 0.02 1 294 34 34 GLY HA2 H 3.93 0.02 2 295 34 34 GLY C C 174.77 0.2 1 296 34 34 GLY CA C 45.51 0.1 1 297 34 34 GLY N N 109.15 0.1 1 298 35 35 GLY H H 8.26 0.02 1 299 35 35 GLY C C 174.26 0.2 1 300 35 35 GLY CA C 45.39 0.1 1 301 35 35 GLY N N 109.26 0.1 1 302 36 36 GLY HA2 H 3.92 0.02 2 303 36 36 GLY C C 174.41 0.2 1 304 36 36 GLY CA C 45.2 0.1 1 305 37 37 GLU H H 8.46 0.02 1 306 37 37 GLU HA H 4.19 0.02 1 307 37 37 GLU HB2 H 1.98 0.02 2 308 37 37 GLU HB3 H 1.88 0.02 2 309 37 37 GLU HG2 H 2.2 0.02 2 310 37 37 GLU C C 176.53 0.2 1 311 37 37 GLU CA C 57.04 0.1 1 312 37 37 GLU CB C 30 0.1 1 313 37 37 GLU CG C 36.16 0.1 1 314 37 37 GLU N N 120.77 0.1 1 315 38 38 ASN H H 8.48 0.02 1 316 38 38 ASN HA H 4.67 0.02 1 317 38 38 ASN HB2 H 2.67 0.02 2 318 38 38 ASN HB3 H 2.71 0.02 2 319 38 38 ASN HD21 H 7.63 0.02 2 320 38 38 ASN C C 175.05 0.2 1 321 38 38 ASN CA C 53.46 0.1 1 322 38 38 ASN CB C 38.9 0.1 1 323 38 38 ASN N N 119.34 0.1 1 324 39 39 SER H H 8.11 0.02 1 325 39 39 SER HA H 4.36 0.02 1 326 39 39 SER HB2 H 3.77 0.02 2 327 39 39 SER C C 173.74 0.2 1 328 39 39 SER CA C 58.21 0.1 1 329 39 39 SER CB C 63.97 0.1 1 330 39 39 SER N N 115.81 0.1 1 331 40 40 ALA H H 8.18 0.02 1 332 40 40 ALA HA H 4.55 0.02 1 333 40 40 ALA HB H 1.29 0.02 1 334 40 40 ALA C C 175.26 0.2 1 335 40 40 ALA CA C 50.63 0.1 1 336 40 40 ALA CB C 18.45 0.1 1 337 40 40 ALA N N 126.39 0.1 1 338 41 41 PRO HA H 4.41 0.02 1 339 41 41 PRO HB2 H 2.22 0.02 2 340 41 41 PRO HB3 H 1.8 0.02 2 341 41 41 PRO HD2 H 3.75 0.02 2 342 41 41 PRO HD3 H 3.53 0.02 2 343 41 41 PRO HG2 H 1.95 0.02 2 344 41 41 PRO C C 177.12 0.2 1 345 41 41 PRO CA C 62.88 0.1 1 346 41 41 PRO CB C 31.96 0.1 1 347 41 41 PRO CD C 50.53 0.1 1 348 41 41 PRO CG C 27.48 0.1 1 349 42 42 VAL H H 8.24 0.02 1 350 42 42 VAL HA H 3.84 0.02 1 351 42 42 VAL HB H 1.79 0.02 1 352 42 42 VAL HG1 H 0.91 0.02 1 353 42 42 VAL HG2 H 0.76 0.02 1 354 42 42 VAL C C 176.13 0.2 1 355 42 42 VAL CA C 63.31 0.1 1 356 42 42 VAL CB C 31.88 0.1 1 357 42 42 VAL CG1 C 21.47 0.1 1 358 42 42 VAL CG2 C 21.47 0.1 1 359 42 42 VAL N N 122.17 0.1 1 360 43 43 GLY H H 9.17 0.02 1 361 43 43 GLY HA2 H 4.02 0.02 2 362 43 43 GLY HA3 H 3.3 0.02 2 363 43 43 GLY C C 174.1 0.2 1 364 43 43 GLY CA C 44.94 0.1 1 365 43 43 GLY N N 114.41 0.1 1 366 44 44 ALA H H 7.78 0.02 1 367 44 44 ALA HA H 3.97 0.02 1 368 44 44 ALA HB H 1.39 0.02 1 369 44 44 ALA C C 180.07 0.2 1 370 44 44 ALA CA C 55.38 0.1 1 371 44 44 ALA CB C 18.99 0.1 1 372 44 44 ALA N N 122.98 0.1 1 373 45 45 ALA H H 8.66 0.02 1 374 45 45 ALA HA H 4.2 0.02 1 375 45 45 ALA HB H 1.39 0.02 1 376 45 45 ALA C C 179.05 0.2 1 377 45 45 ALA CA C 54.06 0.1 1 378 45 45 ALA CB C 18.99 0.1 1 379 45 45 ALA N N 117.34 0.1 1 380 46 46 ILE H H 7.3 0.02 1 381 46 46 ILE HA H 4.63 0.02 1 382 46 46 ILE HB H 2.14 0.02 1 383 46 46 ILE HD1 H 0.79 0.02 1 384 46 46 ILE HG12 H 1.34 0.02 2 385 46 46 ILE HG13 H 1.01 0.02 2 386 46 46 ILE HG2 H 0.75 0.02 1 387 46 46 ILE C C 176.5 0.2 1 388 46 46 ILE CA C 60.57 0.1 1 389 46 46 ILE CB C 38.74 0.1 1 390 46 46 ILE CD1 C 15.89 0.1 1 391 46 46 ILE CG1 C 26.65 0.1 1 392 46 46 ILE CG2 C 18.99 0.1 1 393 46 46 ILE N N 108.32 0.1 1 394 47 47 ALA H H 7.48 0.02 1 395 47 47 ALA HA H 3.8 0.02 1 396 47 47 ALA HB H 1.42 0.02 1 397 47 47 ALA C C 179 0.2 1 398 47 47 ALA CA C 56.11 0.1 1 399 47 47 ALA CB C 19.2 0.1 1 400 47 47 ALA N N 123.82 0.1 1 401 48 48 ASN H H 8.4 0.02 1 402 48 48 ASN HA H 4.42 0.02 1 403 48 48 ASN HB2 H 2.39 0.02 2 404 48 48 ASN HD21 H 7.13 0.02 2 405 48 48 ASN HD22 H 6.68 0.02 2 406 48 48 ASN C C 175.37 0.2 1 407 48 48 ASN CA C 54.91 0.1 1 408 48 48 ASN CB C 37.43 0.1 1 409 48 48 ASN N N 112.04 0.1 1 410 48 48 ASN ND2 N 112.81 0.1 1 411 49 49 PHE H H 8.12 0.02 1 412 49 49 PHE HA H 4.4 0.02 1 413 49 49 PHE HB2 H 3.38 0.02 2 414 49 49 PHE HB3 H 2.79 0.02 2 415 49 49 PHE HD1 H 7.14 0.02 1 416 49 49 PHE HD2 H 7.14 0.02 1 417 49 49 PHE C C 173.39 0.2 1 418 49 49 PHE CA C 58.28 0.1 1 419 49 49 PHE CB C 39.64 0.1 1 420 50 50 LEU H H 7.38 0.02 1 421 50 50 LEU HA H 4.77 0.02 1 422 50 50 LEU HB2 H 1.7 0.02 2 423 50 50 LEU HB3 H 1.56 0.02 2 424 50 50 LEU HD1 H 0.78 0.02 1 425 50 50 LEU HD2 H 0.66 0.02 1 426 50 50 LEU HG H 1.73 0.02 1 427 50 50 LEU C C 176.87 0.2 1 428 50 50 LEU CA C 54.26 0.1 1 429 50 50 LEU CB C 44.46 0.1 1 430 50 50 LEU CD1 C 24.75 0.1 1 431 50 50 LEU CD2 C 24.75 0.1 1 432 50 50 LEU CG C 28.53 0.1 1 433 50 50 LEU N N 120.67 0.1 1 434 51 51 GLU H H 8.86 0.02 1 435 51 51 GLU HA H 4.51 0.02 1 436 51 51 GLU HB2 H 2.35 0.02 2 437 51 51 GLU HB3 H 1.92 0.02 2 438 51 51 GLU HG2 H 2.3 0.02 2 439 51 51 GLU HG3 H 2.17 0.02 2 440 51 51 GLU C C 176.37 0.2 1 441 51 51 GLU CA C 56.04 0.1 1 442 51 51 GLU CB C 28.21 0.1 1 443 51 51 GLU CG C 37.2 0.1 1 444 51 51 GLU N N 121.89 0.1 1 445 52 52 PRO HA H 4.2 0.02 1 446 52 52 PRO HB2 H 2.39 0.02 2 447 52 52 PRO HB3 H 1.97 0.02 2 448 52 52 PRO HD2 H 3.92 0.02 2 449 52 52 PRO HG2 H 2.22 0.02 2 450 52 52 PRO HG3 H 2.07 0.02 2 451 52 52 PRO C C 179.63 0.2 1 452 52 52 PRO CA C 66.57 0.1 1 453 52 52 PRO CB C 31.64 0.1 1 454 52 52 PRO CD C 50.29 0.1 1 455 52 52 PRO CG C 27.91 0.1 1 456 53 53 GLN H H 9.36 0.02 1 457 53 53 GLN HA H 4.07 0.02 1 458 53 53 GLN HB2 H 2.18 0.02 2 459 53 53 GLN HE21 H 7.64 0.02 2 460 53 53 GLN HE22 H 6.86 0.02 2 461 53 53 GLN HG2 H 2.61 0.02 2 462 53 53 GLN HG3 H 2.46 0.02 2 463 53 53 GLN C C 179.06 0.2 1 464 53 53 GLN CA C 59.37 0.1 1 465 53 53 GLN CB C 28.18 0.1 1 466 53 53 GLN CG C 34.5 0.1 1 467 53 53 GLN N N 115.87 0.1 1 468 53 53 GLN NE2 N 112.08 0.1 1 469 54 54 ALA H H 7.4 0.02 1 470 54 54 ALA HA H 3.88 0.02 1 471 54 54 ALA HB H 1.44 0.02 1 472 54 54 ALA C C 178.28 0.2 1 473 54 54 ALA CA C 55.35 0.1 1 474 54 54 ALA CB C 18.99 0.1 1 475 54 54 ALA N N 121.83 0.1 1 476 55 55 LEU H H 7.66 0.02 1 477 55 55 LEU HA H 3.91 0.02 1 478 55 55 LEU HB2 H 1.91 0.02 2 479 55 55 LEU HB3 H 1.46 0.02 2 480 55 55 LEU HD1 H 0.87 0.02 1 481 55 55 LEU HD2 H 0.86 0.02 1 482 55 55 LEU HG H 1.56 0.02 1 483 55 55 LEU C C 179.09 0.2 1 484 55 55 LEU CA C 58.05 0.1 1 485 55 55 LEU CB C 41.27 0.1 1 486 55 55 LEU CD1 C 25.42 0.1 1 487 55 55 LEU CD2 C 23.52 0.1 1 488 55 55 LEU CG C 27.16 0.1 1 489 55 55 LEU N N 119.14 0.1 1 490 56 56 GLU H H 8.2 0.02 1 491 56 56 GLU HA H 3.99 0.02 1 492 56 56 GLU HB2 H 1.99 0.02 2 493 56 56 GLU HG2 H 2.25 0.02 2 494 56 56 GLU HG3 H 2.21 0.02 2 495 56 56 GLU C C 178.73 0.2 1 496 56 56 GLU CA C 59.45 0.1 1 497 56 56 GLU CB C 29.09 0.1 1 498 56 56 GLU CG C 35.87 0.1 1 499 56 56 GLU N N 119.89 0.1 1 500 57 57 ARG H H 7.69 0.02 1 501 57 57 ARG HA H 3.98 0.02 1 502 57 57 ARG HB2 H 2.23 0.02 2 503 57 57 ARG HB3 H 1.98 0.02 2 504 57 57 ARG HD2 H 3.24 0.02 2 505 57 57 ARG HD3 H 3.1 0.02 2 506 57 57 ARG HG2 H 1.56 0.02 2 507 57 57 ARG HG3 H 1.43 0.02 2 508 57 57 ARG C C 177.91 0.2 1 509 57 57 ARG CA C 57.78 0.1 1 510 57 57 ARG CB C 28.89 0.1 1 511 57 57 ARG CD C 41.46 0.1 1 512 57 57 ARG CG C 26.53 0.1 1 513 57 57 ARG N N 119.12 0.1 1 514 58 58 LEU H H 8.09 0.02 1 515 58 58 LEU HA H 3.89 0.02 1 516 58 58 LEU HB2 H 1.88 0.02 2 517 58 58 LEU HB3 H 1.47 0.02 2 518 58 58 LEU HD1 H 0.74 0.02 1 519 58 58 LEU HD2 H 0.9 0.02 1 520 58 58 LEU HG H 1.6 0.02 1 521 58 58 LEU C C 177.95 0.2 1 522 58 58 LEU CA C 57.98 0.1 1 523 58 58 LEU CB C 42.07 0.1 1 524 58 58 LEU CD1 C 25.17 0.1 1 525 58 58 LEU CD2 C 23.72 0.1 1 526 58 58 LEU CG C 26.84 0.1 1 527 58 58 LEU N N 118.95 0.1 1 528 59 59 SER H H 8.37 0.02 1 529 59 59 SER HA H 4.05 0.02 1 530 59 59 SER HB2 H 3.9 0.02 2 531 59 59 SER C C 176.49 0.2 1 532 59 59 SER CA C 61.79 0.1 1 533 59 59 SER CB C 62.81 0.1 1 534 59 59 SER N N 114.47 0.1 1 535 60 60 ARG H H 7.93 0.02 1 536 60 60 ARG HA H 4.05 0.02 1 537 60 60 ARG HB2 H 2 0.02 2 538 60 60 ARG HB3 H 1.87 0.02 2 539 60 60 ARG HD2 H 3.16 0.02 2 540 60 60 ARG HD3 H 3.07 0.02 2 541 60 60 ARG HG2 H 1.84 0.02 2 542 60 60 ARG HG3 H 1.63 0.02 2 543 60 60 ARG C C 180.28 0.2 1 544 60 60 ARG CA C 59.39 0.1 1 545 60 60 ARG CB C 29.91 0.1 1 546 60 60 ARG CD C 43.61 0.1 1 547 60 60 ARG CG C 27.56 0.1 1 548 60 60 ARG N N 121.33 0.1 1 549 61 61 VAL H H 8.1 0.02 1 550 61 61 VAL HA H 3.67 0.02 1 551 61 61 VAL HB H 2.18 0.02 1 552 61 61 VAL HG1 H 1.06 0.02 1 553 61 61 VAL HG2 H 0.91 0.02 1 554 61 61 VAL C C 177.86 0.2 1 555 61 61 VAL CA C 66.01 0.1 1 556 61 61 VAL CB C 31.72 0.1 1 557 61 61 VAL CG1 C 22.8 0.1 1 558 61 61 VAL CG2 C 21.16 0.1 1 559 61 61 VAL N N 120.94 0.1 1 560 62 62 ALA H H 8.15 0.02 1 561 62 62 ALA HA H 3.72 0.02 1 562 62 62 ALA HB H 1.4 0.02 1 563 62 62 ALA C C 177.38 0.2 1 564 62 62 ALA CA C 54.39 0.1 1 565 62 62 ALA CB C 18.61 0.1 1 566 62 62 ALA N N 120.55 0.1 1 567 63 63 LEU H H 7.15 0.02 1 568 63 63 LEU HA H 4.1 0.02 1 569 63 63 LEU HB2 H 1.84 0.02 2 570 63 63 LEU HB3 H 1.59 0.02 2 571 63 63 LEU HD1 H 0.9 0.02 1 572 63 63 LEU HD2 H 0.84 0.02 1 573 63 63 LEU HG H 1.87 0.02 1 574 63 63 LEU C C 177.97 0.2 1 575 63 63 LEU CA C 57.03 0.1 1 576 63 63 LEU CB C 42.48 0.1 1 577 63 63 LEU CD1 C 25.03 0.1 1 578 63 63 LEU CD2 C 23.33 0.1 1 579 63 63 LEU CG C 26.54 0.1 1 580 63 63 LEU N N 114.71 0.1 1 581 64 64 VAL H H 7.24 0.02 1 582 64 64 VAL HA H 4.27 0.02 1 583 64 64 VAL HB H 2.11 0.02 1 584 64 64 VAL HG1 H 0.95 0.02 1 585 64 64 VAL HG2 H 0.97 0.02 1 586 64 64 VAL C C 176.07 0.2 1 587 64 64 VAL CA C 63.21 0.1 1 588 64 64 VAL CB C 33.72 0.1 1 589 64 64 VAL CG1 C 21.75 0.1 1 590 64 64 VAL CG2 C 20.3 0.1 1 591 64 64 VAL N N 114.13 0.1 1 592 65 65 ARG H H 8.72 0.02 1 593 65 65 ARG HA H 4.72 0.02 1 594 65 65 ARG HB2 H 1.8 0.02 2 595 65 65 ARG HB3 H 1.73 0.02 2 596 65 65 ARG HD2 H 3.29 0.02 2 597 65 65 ARG HD3 H 3.26 0.02 2 598 65 65 ARG HG2 H 1.61 0.02 2 599 65 65 ARG HG3 H 1.55 0.02 2 600 65 65 ARG C C 175.28 0.2 1 601 65 65 ARG CA C 52.89 0.1 1 602 65 65 ARG CB C 30.65 0.1 1 603 65 65 ARG CD C 41.86 0.1 1 604 65 65 ARG CG C 26.94 0.1 1 605 65 65 ARG N N 122.43 0.1 1 606 66 66 ARG H H 8.89 0.02 1 607 66 66 ARG HA H 3.87 0.02 1 608 66 66 ARG HB2 H 2.05 0.02 2 609 66 66 ARG HB3 H 1.78 0.02 2 610 66 66 ARG HD2 H 3.18 0.02 2 611 66 66 ARG HG2 H 1.65 0.02 2 612 66 66 ARG C C 177.6 0.2 1 613 66 66 ARG CA C 60.73 0.1 1 614 66 66 ARG CB C 29.65 0.1 1 615 66 66 ARG CD C 43.12 0.1 1 616 66 66 ARG CG C 27.48 0.1 1 617 66 66 ARG N N 127.12 0.1 1 618 67 67 ASP H H 8.85 0.02 1 619 67 67 ASP HA H 4.31 0.02 1 620 67 67 ASP HB2 H 2.78 0.02 2 621 67 67 ASP HB3 H 2.57 0.02 2 622 67 67 ASP C C 179.15 0.2 1 623 67 67 ASP CA C 56.4 0.1 1 624 67 67 ASP CB C 38.81 0.1 1 625 67 67 ASP N N 115.95 0.1 1 626 68 68 ARG H H 7.56 0.02 1 627 68 68 ARG HA H 4.07 0.02 1 628 68 68 ARG HB2 H 1.85 0.02 2 629 68 68 ARG HB3 H 1.64 0.02 2 630 68 68 ARG HD2 H 3.06 0.02 2 631 68 68 ARG HG2 H 1.51 0.02 2 632 68 68 ARG C C 177.65 0.2 1 633 68 68 ARG CA C 58.66 0.1 1 634 68 68 ARG CB C 30 0.1 1 635 68 68 ARG CD C 43.36 0.1 1 636 68 68 ARG CG C 27.41 0.1 1 637 68 68 ARG N N 122.5 0.1 1 638 69 69 ALA H H 7.63 0.02 1 639 69 69 ALA HA H 3.85 0.02 1 640 69 69 ALA HB H 1.43 0.02 1 641 69 69 ALA C C 179.2 0.2 1 642 69 69 ALA CA C 55.58 0.1 1 643 69 69 ALA CB C 18.49 0.1 1 644 69 69 ALA N N 120.33 0.1 1 645 70 70 GLN H H 8.68 0.02 1 646 70 70 GLN HA H 4.06 0.02 1 647 70 70 GLN HB2 H 2.18 0.02 2 648 70 70 GLN HB3 H 2.08 0.02 2 649 70 70 GLN HE21 H 7.45 0.02 2 650 70 70 GLN HE22 H 6.69 0.02 2 651 70 70 GLN HG2 H 2.47 0.02 2 652 70 70 GLN HG3 H 2.37 0.02 2 653 70 70 GLN C C 178.23 0.2 1 654 70 70 GLN CA C 59.02 0.1 1 655 70 70 GLN CB C 28.61 0.1 1 656 70 70 GLN CG C 34.78 0.1 1 657 70 70 GLN N N 117.29 0.1 1 658 71 71 ALA H H 7.76 0.02 1 659 71 71 ALA HA H 4.19 0.02 1 660 71 71 ALA HB H 1.55 0.02 1 661 71 71 ALA C C 181.08 0.2 1 662 71 71 ALA CA C 55.46 0.1 1 663 71 71 ALA CB C 18.27 0.1 1 664 71 71 ALA N N 122.42 0.1 1 665 72 72 VAL H H 7.89 0.02 1 666 72 72 VAL HA H 3.5 0.02 1 667 72 72 VAL HB H 2.34 0.02 1 668 72 72 VAL HG1 H 0.98 0.02 1 669 72 72 VAL HG2 H 0.89 0.02 1 670 72 72 VAL C C 177.14 0.2 1 671 72 72 VAL CA C 66.8 0.1 1 672 72 72 VAL CB C 30.99 0.1 1 673 72 72 VAL CG1 C 23.36 0.1 1 674 72 72 VAL CG2 C 22.16 0.1 1 675 72 72 VAL N N 119.85 0.1 1 676 73 73 GLU H H 8.28 0.02 1 677 73 73 GLU HA H 3.75 0.02 1 678 73 73 GLU HB2 H 2.32 0.02 2 679 73 73 GLU HB3 H 2.01 0.02 2 680 73 73 GLU HG2 H 2.1 0.02 2 681 73 73 GLU HG3 H 2.1 0.02 2 682 73 73 GLU C C 177.77 0.2 1 683 73 73 GLU CA C 61.11 0.1 1 684 73 73 GLU CB C 29.69 0.1 1 685 73 73 GLU CG C 37.46 0.1 1 686 73 73 GLU N N 120.65 0.1 1 687 74 74 THR H H 8.73 0.02 1 688 74 74 THR HA H 3.73 0.02 1 689 74 74 THR HB H 4.23 0.02 1 690 74 74 THR HG2 H 1.21 0.02 1 691 74 74 THR C C 175.81 0.2 1 692 74 74 THR CA C 67.25 0.1 1 693 74 74 THR CB C 69.09 0.1 1 694 74 74 THR CG2 C 21.79 0.1 1 695 74 74 THR N N 116.5 0.1 1 696 75 75 TYR H H 7.8 0.02 1 697 75 75 TYR HA H 4.13 0.02 1 698 75 75 TYR HB2 H 3.19 0.02 2 699 75 75 TYR HB3 H 3.08 0.02 2 700 75 75 TYR HD1 H 6.96 0.02 1 701 75 75 TYR HD2 H 7.11 0.02 1 702 75 75 TYR HE1 H 6.72 0.02 1 703 75 75 TYR HE2 H 6.72 0.02 1 704 75 75 TYR C C 177.86 0.2 1 705 75 75 TYR CA C 61.57 0.1 1 706 75 75 TYR CB C 38.4 0.1 1 707 75 75 TYR N N 122.61 0.1 1 708 76 76 LEU H H 8.69 0.02 1 709 76 76 LEU HA H 3.84 0.02 1 710 76 76 LEU HB2 H 2.03 0.02 2 711 76 76 LEU HB3 H 1.09 0.02 2 712 76 76 LEU HD1 H 0.84 0.02 1 713 76 76 LEU HD2 H 0.77 0.02 1 714 76 76 LEU HG H 0.81 0.02 1 715 76 76 LEU C C 178.58 0.2 1 716 76 76 LEU CA C 57.63 0.1 1 717 76 76 LEU CB C 42.05 0.1 1 718 76 76 LEU CD1 C 23.14 0.1 1 719 76 76 LEU CD2 C 23.14 0.1 1 720 76 76 LEU CG C 27.02 0.1 1 721 76 76 LEU N N 118.76 0.1 1 722 77 77 LYS H H 8.69 0.02 1 723 77 77 LYS HA H 3.65 0.02 1 724 77 77 LYS HB2 H 1.78 0.02 2 725 77 77 LYS HD2 H 1.58 0.02 2 726 77 77 LYS HE2 H 2.81 0.02 2 727 77 77 LYS HG2 H 1.58 0.02 2 728 77 77 LYS HG3 H 1.26 0.02 2 729 77 77 LYS C C 179.32 0.2 1 730 77 77 LYS CA C 60.76 0.1 1 731 77 77 LYS CB C 32.33 0.1 1 732 77 77 LYS CD C 29.95 0.1 1 733 77 77 LYS CE C 41.54 0.1 1 734 77 77 LYS CG C 26.39 0.1 1 735 77 77 LYS N N 118.64 0.1 1 736 78 78 LYS H H 7.36 0.02 1 737 78 78 LYS HA H 3.98 0.02 1 738 78 78 LYS HB2 H 1.79 0.02 2 739 78 78 LYS HD2 H 1.56 0.02 2 740 78 78 LYS HE2 H 2.82 0.02 2 741 78 78 LYS HG2 H 1.45 0.02 2 742 78 78 LYS HG3 H 1.25 0.02 2 743 78 78 LYS C C 178.85 0.2 1 744 78 78 LYS CA C 59.31 0.1 1 745 78 78 LYS CB C 31.71 0.1 1 746 78 78 LYS CD C 29.06 0.1 1 747 78 78 LYS CE C 41.75 0.1 1 748 78 78 LYS CG C 25.03 0.1 1 749 78 78 LYS N N 119.35 0.1 1 750 79 79 LEU H H 7.67 0.02 1 751 79 79 LEU HA H 3.78 0.02 1 752 79 79 LEU HB2 H 1.41 0.02 2 753 79 79 LEU HD1 H 0.68 0.02 1 754 79 79 LEU HD2 H 0.68 0.02 1 755 79 79 LEU HG H 1.3 0.02 1 756 79 79 LEU C C 179.44 0.2 1 757 79 79 LEU CA C 58.04 0.1 1 758 79 79 LEU CB C 42.34 0.1 1 759 79 79 LEU CD1 C 24.41 0.1 1 760 79 79 LEU CD2 C 24.41 0.1 1 761 79 79 LEU CG C 26.45 0.1 1 762 79 79 LEU N N 121.39 0.1 1 763 80 80 ILE H H 8.45 0.02 1 764 80 80 ILE HA H 3.38 0.02 1 765 80 80 ILE HB H 1.42 0.02 1 766 80 80 ILE HD1 H 0.34 0.02 1 767 80 80 ILE HG12 H 1.32 0.02 2 768 80 80 ILE HG13 H 0.2 0.02 2 769 80 80 ILE HG2 H 0.28 0.02 1 770 80 80 ILE C C 178.97 0.2 1 771 80 80 ILE CA C 64.56 0.1 1 772 80 80 ILE CB C 38.47 0.1 1 773 80 80 ILE CD1 C 14.89 0.1 1 774 80 80 ILE CG1 C 29.43 0.1 1 775 80 80 ILE CG2 C 17.22 0.1 1 776 80 80 ILE N N 119.75 0.1 1 777 81 81 ALA H H 7.72 0.02 1 778 81 81 ALA HA H 4.12 0.02 1 779 81 81 ALA HB H 1.45 0.02 1 780 81 81 ALA C C 178.78 0.2 1 781 81 81 ALA CA C 54.25 0.1 1 782 81 81 ALA CB C 18.91 0.1 1 783 81 81 ALA N N 121.14 0.1 1 784 82 82 THR H H 7.37 0.02 1 785 82 82 THR HA H 4.27 0.02 1 786 82 82 THR HB H 4.36 0.02 1 787 82 82 THR HG2 H 1.2 0.02 1 788 82 82 THR C C 174.16 0.2 1 789 82 82 THR CA C 61.92 0.1 1 790 82 82 THR CB C 69.89 0.1 1 791 82 82 THR CG2 C 21.37 0.1 1 792 82 82 THR N N 105.73 0.1 1 793 83 83 ASN H H 7.87 0.02 1 794 83 83 ASN HA H 4.68 0.02 1 795 83 83 ASN HB2 H 2.92 0.02 2 796 83 83 ASN HB3 H 2.76 0.02 2 797 83 83 ASN HD21 H 7.49 0.02 2 798 83 83 ASN HD22 H 6.79 0.02 2 799 83 83 ASN C C 174.46 0.2 1 800 83 83 ASN CA C 54.26 0.1 1 801 83 83 ASN CB C 38.05 0.1 1 802 83 83 ASN N N 116.09 0.1 1 803 83 83 ASN ND2 N 113.17 0.1 1 804 84 84 ASN H H 8.13 0.02 1 805 84 84 ASN HA H 4.8 0.02 1 806 84 84 ASN HB2 H 2.84 0.02 2 807 84 84 ASN HB3 H 2.46 0.02 2 808 84 84 ASN HD21 H 7.36 0.02 2 809 84 84 ASN HD22 H 6.83 0.02 2 810 84 84 ASN C C 174.57 0.2 1 811 84 84 ASN CA C 53.43 0.1 1 812 84 84 ASN CB C 39.75 0.1 1 813 84 84 ASN N N 115.77 0.1 1 814 84 84 ASN ND2 N 112.81 0.1 1 815 85 85 VAL H H 7.92 0.02 1 816 85 85 VAL HA H 4.19 0.02 1 817 85 85 VAL HB H 1.97 0.02 1 818 85 85 VAL HG1 H 0.89 0.02 1 819 85 85 VAL HG2 H 0.66 0.02 1 820 85 85 VAL C C 176.5 0.2 1 821 85 85 VAL CA C 62.55 0.1 1 822 85 85 VAL CB C 32.02 0.1 1 823 85 85 VAL CG1 C 22.06 0.1 1 824 85 85 VAL CG2 C 21.51 0.1 1 825 85 85 VAL N N 120.15 0.1 1 826 86 86 THR H H 8.72 0.02 1 827 86 86 THR HA H 4.39 0.02 1 828 86 86 THR HB H 4.41 0.02 1 829 86 86 THR HG2 H 1.09 0.02 1 830 86 86 THR C C 173.93 0.2 1 831 86 86 THR CA C 61.7 0.1 1 832 86 86 THR CB C 69.78 0.1 1 833 86 86 THR CG2 C 21.89 0.1 1 834 86 86 THR N N 117.06 0.1 1 835 87 87 HIS H H 7.47 0.02 1 836 87 87 HIS HA H 4.81 0.02 1 837 87 87 HIS HB2 H 3.25 0.02 2 838 87 87 HIS HB3 H 3.22 0.02 2 839 87 87 HIS C C 173.19 0.2 1 840 87 87 HIS CA C 54.18 0.1 1 841 87 87 HIS CB C 30.48 0.1 1 842 87 87 HIS N N 117.03 0.1 1 843 88 88 LYS H H 8.62 0.02 1 844 88 88 LYS HA H 4.15 0.02 1 845 88 88 LYS HB2 H 1.8 0.02 2 846 88 88 LYS HB3 H 1.36 0.02 2 847 88 88 LYS HD2 H 1.41 0.02 2 848 88 88 LYS HE2 H 2.85 0.02 2 849 88 88 LYS HG2 H 1.51 0.02 2 850 88 88 LYS HG3 H 1.14 0.02 2 851 88 88 LYS C C 177.03 0.2 1 852 88 88 LYS CA C 57.16 0.1 1 853 88 88 LYS CB C 32.93 0.1 1 854 88 88 LYS CD C 29.13 0.1 1 855 88 88 LYS CE C 41.86 0.1 1 856 88 88 LYS CG C 26.03 0.1 1 857 88 88 LYS N N 119.74 0.1 1 858 89 89 ILE H H 8.9 0.02 1 859 89 89 ILE HA H 4.23 0.02 1 860 89 89 ILE HB H 1.94 0.02 1 861 89 89 ILE HD1 H 0.77 0.02 1 862 89 89 ILE HG12 H 1.53 0.02 2 863 89 89 ILE HG2 H 0.97 0.02 1 864 89 89 ILE C C 176.42 0.2 1 865 89 89 ILE CA C 60.98 0.1 1 866 89 89 ILE CB C 37.11 0.1 1 867 89 89 ILE CD1 C 11.97 0.1 1 868 89 89 ILE CG1 C 27.38 0.1 1 869 89 89 ILE CG2 C 17.9 0.1 1 870 89 89 ILE N N 125.15 0.1 1 871 90 90 THR H H 8.65 0.02 1 872 90 90 THR HA H 4.37 0.02 1 873 90 90 THR HB H 4.71 0.02 1 874 90 90 THR HG2 H 1.36 0.02 1 875 90 90 THR C C 176.09 0.2 1 876 90 90 THR CA C 60.82 0.1 1 877 90 90 THR CB C 72.09 0.1 1 878 90 90 THR CG2 C 22 0.1 1 879 90 90 THR N N 118.27 0.1 1 880 91 91 GLU H H 9.62 0.02 1 881 91 91 GLU HA H 3.61 0.02 1 882 91 91 GLU HB2 H 2.02 0.02 2 883 91 91 GLU HB3 H 1.7 0.02 2 884 91 91 GLU HG2 H 2.23 0.02 2 885 91 91 GLU HG3 H 1.99 0.02 2 886 91 91 GLU C C 177.42 0.2 1 887 91 91 GLU CA C 60.61 0.1 1 888 91 91 GLU CB C 29.01 0.1 1 889 91 91 GLU CG C 36.23 0.1 1 890 91 91 GLU N N 122.83 0.1 1 891 92 92 ALA H H 8.45 0.02 1 892 92 92 ALA HA H 3.97 0.02 1 893 92 92 ALA HB H 1.35 0.02 1 894 92 92 ALA C C 181.18 0.2 1 895 92 92 ALA CA C 54.93 0.1 1 896 92 92 ALA CB C 18.17 0.1 1 897 92 92 ALA N N 119.65 0.1 1 898 93 93 GLU H H 7.7 0.02 1 899 93 93 GLU HA H 4.01 0.02 1 900 93 93 GLU HB2 H 2.52 0.02 2 901 93 93 GLU HB3 H 1.89 0.02 2 902 93 93 GLU HG2 H 2.3 0.02 2 903 93 93 GLU C C 179.27 0.2 1 904 93 93 GLU CA C 59.38 0.1 1 905 93 93 GLU CB C 29.92 0.1 1 906 93 93 GLU CG C 37.94 0.1 1 907 93 93 GLU N N 118.81 0.1 1 908 94 94 ILE H H 8.13 0.02 1 909 94 94 ILE HA H 3.79 0.02 1 910 94 94 ILE HB H 2.31 0.02 1 911 94 94 ILE HD1 H 0.7 0.02 1 912 94 94 ILE HG12 H 1.72 0.02 2 913 94 94 ILE HG13 H 1.44 0.02 2 914 94 94 ILE HG2 H 0.94 0.02 1 915 94 94 ILE C C 177.37 0.2 1 916 94 94 ILE CA C 63.27 0.1 1 917 94 94 ILE CB C 35.84 0.1 1 918 94 94 ILE CD1 C 12.59 0.1 1 919 94 94 ILE CG1 C 28.98 0.1 1 920 94 94 ILE CG2 C 18.08 0.1 1 921 94 94 ILE N N 120.22 0.1 1 922 95 95 VAL H H 8.35 0.02 1 923 95 95 VAL HA H 3.45 0.02 1 924 95 95 VAL HB H 2.1 0.02 1 925 95 95 VAL HG1 H 0.96 0.02 1 926 95 95 VAL HG2 H 0.85 0.02 1 927 95 95 VAL C C 177.75 0.2 1 928 95 95 VAL CA C 67.34 0.1 1 929 95 95 VAL CB C 31.43 0.1 1 930 95 95 VAL CG1 C 23.07 0.1 1 931 95 95 VAL CG2 C 20.97 0.1 1 932 95 95 VAL N N 121.56 0.1 1 933 96 96 SER H H 7.85 0.02 1 934 96 96 SER HA H 4.19 0.02 1 935 96 96 SER HB2 H 3.95 0.02 2 936 96 96 SER C C 177.94 0.2 1 937 96 96 SER CA C 61.93 0.1 1 938 96 96 SER N N 115.19 0.1 1 939 97 97 ILE H H 8.06 0.02 1 940 97 97 ILE HA H 3.56 0.02 1 941 97 97 ILE HB H 1.79 0.02 1 942 97 97 ILE HD1 H 0.81 0.02 1 943 97 97 ILE HG12 H 0.72 0.02 2 944 97 97 ILE HG2 H 0.61 0.02 1 945 97 97 ILE C C 178.73 0.2 1 946 97 97 ILE CA C 65.12 0.1 1 947 97 97 ILE CB C 38.21 0.1 1 948 97 97 ILE CD1 C 14.94 0.1 1 949 97 97 ILE CG1 C 28.82 0.1 1 950 97 97 ILE CG2 C 18.99 0.1 1 951 97 97 ILE N N 123.31 0.1 1 952 98 98 LEU H H 8.59 0.02 1 953 98 98 LEU HA H 3.7 0.02 1 954 98 98 LEU HB2 H 1.85 0.02 2 955 98 98 LEU HB3 H 1.58 0.02 2 956 98 98 LEU HD1 H 0.81 0.02 1 957 98 98 LEU HD2 H 0.81 0.02 1 958 98 98 LEU HG H 1.6 0.02 1 959 98 98 LEU C C 178.94 0.2 1 960 98 98 LEU CA C 58.58 0.1 1 961 98 98 LEU CB C 41.92 0.1 1 962 98 98 LEU CD1 C 25.67 0.1 1 963 98 98 LEU CD2 C 25.67 0.1 1 964 98 98 LEU CG C 27.46 0.1 1 965 98 98 LEU N N 121.55 0.1 1 966 99 99 ASN H H 8.43 0.02 1 967 99 99 ASN HA H 4.42 0.02 1 968 99 99 ASN HB2 H 2.82 0.02 2 969 99 99 ASN HB3 H 2.75 0.02 2 970 99 99 ASN HD21 H 7.5 0.02 2 971 99 99 ASN HD22 H 6.8 0.02 2 972 99 99 ASN C C 177.79 0.2 1 973 99 99 ASN CA C 55.55 0.1 1 974 99 99 ASN CB C 37.72 0.1 1 975 99 99 ASN N N 117.37 0.1 1 976 99 99 ASN ND2 N 112.13 0.1 1 977 100 100 GLY H H 7.92 0.02 1 978 100 100 GLY HA2 H 3.86 0.02 2 979 100 100 GLY C C 176.2 0.2 1 980 100 100 GLY CA C 47.03 0.1 1 981 100 100 GLY N N 108.45 0.1 1 982 101 101 ILE H H 7.95 0.02 1 983 101 101 ILE HA H 3.76 0.02 1 984 101 101 ILE HB H 1.79 0.02 1 985 101 101 ILE HD1 H 0.63 0.02 1 986 101 101 ILE HG12 H 1.47 0.02 2 987 101 101 ILE HG13 H 1.05 0.02 2 988 101 101 ILE HG2 H 0.77 0.02 1 989 101 101 ILE C C 177.63 0.2 1 990 101 101 ILE CA C 63.39 0.1 1 991 101 101 ILE CB C 38.11 0.1 1 992 101 101 ILE CD1 C 14.59 0.1 1 993 101 101 ILE CG1 C 28.7 0.1 1 994 101 101 ILE CG2 C 17.59 0.1 1 995 101 101 ILE N N 122.63 0.1 1 996 102 102 ALA H H 8.08 0.02 1 997 102 102 ALA HA H 4.02 0.02 1 998 102 102 ALA HB H 1.38 0.02 1 999 102 102 ALA C C 178.91 0.2 1 1000 102 102 ALA CA C 54.49 0.1 1 1001 102 102 ALA CB C 18.72 0.1 1 1002 102 102 ALA N N 123 0.1 1 1003 103 103 LYS H H 7.71 0.02 1 1004 103 103 LYS HA H 4.1 0.02 1 1005 103 103 LYS HB2 H 1.84 0.02 2 1006 103 103 LYS HD2 H 1.62 0.02 2 1007 103 103 LYS HE2 H 2.91 0.02 2 1008 103 103 LYS HG2 H 1.49 0.02 2 1009 103 103 LYS HG3 H 1.4 0.02 2 1010 103 103 LYS C C 177.83 0.2 1 1011 103 103 LYS CA C 57.97 0.1 1 1012 103 103 LYS CB C 32.57 0.1 1 1013 103 103 LYS CD C 29.24 0.1 1 1014 103 103 LYS CE C 42.17 0.1 1 1015 103 103 LYS CG C 25.13 0.1 1 1016 103 103 LYS N N 117.37 0.1 1 1017 104 104 GLN H H 7.82 0.02 1 1018 104 104 GLN HA H 4.16 0.02 1 1019 104 104 GLN HB2 H 2.12 0.02 2 1020 104 104 GLN HB3 H 2.05 0.02 2 1021 104 104 GLN HE21 H 7.4 0.02 2 1022 104 104 GLN HE22 H 6.76 0.02 2 1023 104 104 GLN HG2 H 2.38 0.02 2 1024 104 104 GLN HG3 H 2.33 0.02 2 1025 104 104 GLN C C 177.06 0.2 1 1026 104 104 GLN CA C 57.36 0.1 1 1027 104 104 GLN CB C 28.94 0.1 1 1028 104 104 GLN CG C 33.87 0.1 1 1029 104 104 GLN N N 119.34 0.1 1 1030 105 105 GLN H H 8.22 0.02 1 1031 105 105 GLN HA H 4.09 0.02 1 1032 105 105 GLN HB2 H 1.84 0.02 2 1033 105 105 GLN HG2 H 2.15 0.02 2 1034 105 105 GLN C C 176.43 0.2 1 1035 105 105 GLN CA C 56.96 0.1 1 1036 105 105 GLN CB C 30.11 0.1 1 1037 105 105 GLN CG C 36.12 0.1 1 1038 105 105 GLN N N 119.76 0.1 1 1039 106 106 ASN H H 8.27 0.02 1 1040 106 106 ASN HA H 4.42 0.02 1 1041 106 106 ASN HB2 H 2.39 0.02 2 1042 106 106 ASN C C 175.61 0.2 1 1043 106 106 ASN N N 119.1 0.1 1 1044 107 107 SER H H 8.13 0.02 1 1045 107 107 SER HA H 4.37 0.02 1 1046 107 107 SER HB2 H 3.88 0.02 2 1047 107 107 SER C C 174.81 0.2 1 1048 107 107 SER CA C 59.15 0.1 1 1049 107 107 SER CB C 63.88 0.1 1 1050 107 107 SER N N 115.7 0.1 1 1051 108 108 GLN H H 8.27 0.02 1 1052 108 108 GLN HA H 4.26 0.02 1 1053 108 108 GLN HB2 H 2.09 0.02 2 1054 108 108 GLN HB3 H 1.97 0.02 2 1055 108 108 GLN HG2 H 2.32 0.02 2 1056 108 108 GLN C C 175.93 0.2 1 1057 108 108 GLN CA C 56.42 0.1 1 1058 108 108 GLN CB C 28.98 0.1 1 1059 108 108 GLN CG C 33.77 0.1 1 1060 108 108 GLN N N 121.24 0.1 1 1061 109 109 ASN H H 8.28 0.02 1 1062 109 109 ASN HA H 4.62 0.02 1 1063 109 109 ASN HB2 H 2.79 0.02 2 1064 109 109 ASN HD21 H 7.56 0.02 2 1065 109 109 ASN HD22 H 6.88 0.02 2 1066 109 109 ASN C C 175.1 0.2 1 1067 109 109 ASN CA C 53.49 0.1 1 1068 109 109 ASN CB C 38.82 0.1 1 1069 109 109 ASN N N 118.71 0.1 1 1070 109 109 ASN ND2 N 112.57 0.1 1 1071 110 110 ASN H H 8.31 0.02 1 1072 110 110 ASN HA H 4.68 0.02 1 1073 110 110 ASN HB2 H 2.75 0.02 2 1074 110 110 ASN HB3 H 2.73 0.02 2 1075 110 110 ASN C C 175.42 0.2 1 1076 110 110 ASN CA C 53.46 0.1 1 1077 110 110 ASN CB C 38.98 0.1 1 1078 110 110 ASN N N 119.27 0.1 1 1079 111 111 SER H H 8.19 0.02 1 1080 111 111 SER HA H 4.36 0.02 1 1081 111 111 SER HB2 H 3.83 0.02 2 1082 111 111 SER C C 174.51 0.2 1 1083 111 111 SER CA C 59.15 0.1 1 1084 111 111 SER CB C 63.85 0.1 1 1085 111 111 SER N N 116.3 0.1 1 1086 112 112 LYS H H 8.18 0.02 1 1087 112 112 LYS HA H 4.25 0.02 1 1088 112 112 LYS HB2 H 1.8 0.02 2 1089 112 112 LYS HB3 H 1.75 0.02 2 1090 112 112 LYS HD2 H 1.61 0.02 2 1091 112 112 LYS HE2 H 2.92 0.02 2 1092 112 112 LYS HG2 H 1.35 0.02 2 1093 112 112 LYS C C 176.37 0.2 1 1094 112 112 LYS CA C 56.77 0.1 1 1095 112 112 LYS CB C 32.86 0.1 1 1096 112 112 LYS CD C 29.14 0.1 1 1097 112 112 LYS CE C 42.21 0.1 1 1098 112 112 LYS CG C 24.9 0.1 1 1099 112 112 LYS N N 122.87 0.1 1 1100 113 113 ILE H H 7.95 0.02 1 1101 113 113 ILE HA H 3.98 0.02 1 1102 113 113 ILE HB H 1.7 0.02 1 1103 113 113 ILE HD1 H 0.74 0.02 1 1104 113 113 ILE HG12 H 1.38 0.02 2 1105 113 113 ILE HG13 H 1.05 0.02 2 1106 113 113 ILE HG2 H 0.66 0.02 1 1107 113 113 ILE C C 176.02 0.2 1 1108 113 113 ILE CA C 61.56 0.1 1 1109 113 113 ILE CB C 38.32 0.1 1 1110 113 113 ILE CD1 C 13.38 0.1 1 1111 113 113 ILE CG1 C 27.46 0.1 1 1112 113 113 ILE CG2 C 18.07 0.1 1 1113 113 113 ILE N N 121.73 0.1 1 1114 114 114 ILE H H 8.03 0.02 1 1115 114 114 ILE HA H 4.06 0.02 1 1116 114 114 ILE HB H 1.71 0.02 1 1117 114 114 ILE HD1 H 0.73 0.02 1 1118 114 114 ILE HG12 H 1.36 0.02 2 1119 114 114 ILE HG13 H 1.05 0.02 2 1120 114 114 ILE HG2 H 0.72 0.02 1 1121 114 114 ILE C C 175.94 0.2 1 1122 114 114 ILE CA C 61.08 0.1 1 1123 114 114 ILE CB C 38.47 0.1 1 1124 114 114 ILE CD1 C 13.05 0.1 1 1125 114 114 ILE CG1 C 27.27 0.1 1 1126 114 114 ILE CG2 C 17.79 0.1 1 1127 114 114 ILE N N 124.77 0.1 1 1128 115 115 PHE H H 8.21 0.02 1 1129 115 115 PHE HA H 4.5 0.02 1 1130 115 115 PHE HB2 H 3.01 0.02 2 1131 115 115 PHE HB3 H 2.96 0.02 2 1132 115 115 PHE HD1 H 7.15 0.02 1 1133 115 115 PHE HD2 H 7.15 0.02 1 1134 115 115 PHE C C 175.64 0.2 1 1135 115 115 PHE CA C 58.14 0.1 1 1136 115 115 PHE CB C 39.68 0.1 1 1137 115 115 PHE N N 124.4 0.1 1 1138 116 116 GLU H H 8.31 0.02 1 1139 116 116 GLU HA H 4.18 0.02 1 1140 116 116 GLU HB2 H 1.98 0.02 2 1141 116 116 GLU HB3 H 1.87 0.02 2 1142 116 116 GLU HG2 H 2.19 0.02 2 1143 116 116 GLU C C 176.12 0.2 1 1144 116 116 GLU CA C 56.75 0.1 1 1145 116 116 GLU CB C 30.36 0.1 1 1146 116 116 GLU CG C 36.29 0.1 1 1147 116 116 GLU N N 122.83 0.1 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JCC(i+1) 1 MET C 2 ASP C 3 . . . 2 3JCC(i+1) 3 PRO C 4 GLU C 4.8 . . . 3 3JCC(i+1) 4 GLU C 5 LEU C 4.8 . . . 4 3JCC(i+1) 5 LEU C 6 GLN C 3.6 . . . 5 3JCC(i+1) 6 GLN C 7 ALA C 4.8 . . . 6 3JCC(i+1) 7 ALA C 8 ILE C 4.8 . . . 7 3JCC(i+1) 8 ILE C 9 ARG C 4.2 . . . 8 3JCC(i+1) 9 ARG C 10 GLU C 3 . . . 9 3JCC(i+1) 10 GLU C 11 ALA C 3.6 . . . 10 3JCC(i+1) 11 ALA C 12 ARG C 4.8 . . . 11 3JCC(i+1) 13 LEU C 14 ALA C 3.6 . . . 12 3JCC(i+1) 14 ALA C 15 GLN C 5.4 . . . 13 3JCC(i+1) 15 GLN C 16 LEU C 4.8 . . . 14 3JCC(i+1) 17 LYS C 18 ASN C 5.4 . . . 15 3JCC(i+1) 22 GLY C 23 THR C 7.2 . . . 16 3JCC(i+1) 23 THR C 24 ASN C 6.6 . . . 17 3JCC(i+1) 25 GLY C 26 ASP C 6.6 . . . 18 3JCC(i+1) 26 ASP C 27 ARG C 6.6 . . . 19 3JCC(i+1) 27 ARG C 28 ASN C 7.2 . . . 20 3JCC(i+1) 28 ASN C 29 SER C 6 . . . 21 3JCC(i+1) 31 ALA C 32 ASN C 7.2 . . . 22 3JCC(i+1) 32 ASN C 33 ASN C 6.6 . . . 23 3JCC(i+1) 36 GLY C 37 GLU C 5.4 . . . 24 3JCC(i+1) 37 GLU C 38 ASN C 6.6 . . . 25 3JCC(i+1) 39 SER C 40 ALA C 3 . . . 26 3JCC(i+1) 43 GLY C 44 ALA C 2.4 . . . 27 3JCC(i+1) 44 ALA C 45 ALA C 3 . . . 28 3JCC(i+1) 45 ALA C 46 ILE C 4.2 . . . 29 3JCC(i+1) 46 ILE C 47 ALA C 1.8 . . . 30 3JCC(i+1) 47 ALA C 48 ASN C 3.6 . . . 31 3JCC(i+1) 49 PHE C 50 LEU C 4.2 . . . 32 3JCC(i+1) 50 LEU C 51 GLU C 3 . . . 33 3JCC(i+1) 52 PRO C 53 GLN C 2.4 . . . 34 3JCC(i+1) 53 GLN C 54 ALA C 3 . . . 35 3JCC(i+1) 59 SER C 60 ARG C 0.6 . . . 36 3JCC(i+1) 60 ARG C 61 VAL C 2.4 . . . 37 3JCC(i+1) 62 ALA C 63 LEU C 3 . . . 38 3JCC(i+1) 64 VAL C 65 ARG C 3 . . . 39 3JCC(i+1) 66 ARG C 67 ASP C 1.8 . . . 40 3JCC(i+1) 81 ALA C 82 THR C 6.6 . . . 41 3JCC(i+1) 82 THR C 83 ASN C 4.2 . . . 42 3JCC(i+1) 84 ASN C 85 VAL C 4.8 . . . 43 3JCC(i+1) 86 THR C 87 HIS C 3.6 . . . 44 3JCC(i+1) 87 HIS C 88 LYS C 3.6 . . . 45 3JCC(i+1) 88 LYS C 89 ILE C 2.4 . . . 46 3JCC(i+1) 89 ILE C 90 THR C 3 . . . 47 3JCC(i+1) 90 THR C 91 GLU C 1.2 . . . 48 3JCC(i+1) 102 ALA C 103 LYS C 3.6 . . . 49 3JCC(i+1) 103 LYS C 104 GLN C 2.4 . . . 50 3JCC(i+1) 104 GLN C 105 GLN C 3.6 . . . 51 3JCC(i+1) 107 SER C 108 GLN C 6 . . . 52 3JCC(i+1) 108 GLN C 109 ASN C 6 . . . 53 3JCC(i+1) 109 ASN C 110 ASN C 5.4 . . . 54 3JCC(i+1) 110 ASN C 111 SER C 6 . . . 55 3JCC(i+1) 111 SER C 112 LYS C 5.4 . . . 56 3JCC(i+1) 112 LYS C 113 ILE C 5.4 . . . 57 3JCC(i+1) 113 ILE C 114 ILE C 5.4 . . . 58 3JCC(i+1) 114 ILE C 115 PHE C 4.8 . . . stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_5 $sample_6 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value DNH 4 GLU H 4 GLU N -5.68 $NMRPipe ? ? . . DNH 5 LEU H 5 LEU N -4.21 $SPARKY ? ? . . DNH 6 GLN H 6 GLN N -9.33 $SPARKY ? ? . . DNH 8 ILE H 8 ILE N -10.99 $SPARKY ? ? . . DNH 9 ARG H 9 ARG N -10.04 $SPARKY ? ? . . DNH 10 GLU H 10 GLU N -11.45 $SPARKY ? ? . . DNH 11 ALA H 11 ALA N -12.87 $SPARKY ? ? . . DNH 12 ARG H 12 ARG N -9.83 $SPARKY ? ? . . DNH 13 LEU H 13 LEU N -16.12 $SPARKY ? ? . . DNH 14 ALA H 14 ALA N -11.35 $SPARKY ? ? . . DNH 15 GLN H 15 GLN N -7.86 $SPARKY ? ? . . DNH 16 LEU H 16 LEU N -6.04 $SPARKY ? ? . . DNH 18 ASN H 18 ASN N -1.52 $SPARKY ? ? . . DNH 19 ASN H 19 ASN N -1.37 $SPARKY ? ? . . DNH 22 GLY H 22 GLY N 0.41 $SPARKY ? ? . . DNH 23 THR H 23 THR N 3.3 $SPARKY ? ? . . DNH 25 GLY H 25 GLY N 0.82 $SPARKY ? ? . . DNH 26 ASP H 26 ASP N 2.65 $SPARKY ? ? . . DNH 27 ARG H 27 ARG N 1.53 $SPARKY ? ? . . DNH 28 ASN H 28 ASN N 1.93 $SPARKY ? ? . . DNH 29 SER H 29 SER N 1.51 $SPARKY ? ? . . DNH 30 GLY H 30 GLY N 1.67 $SPARKY ? ? . . DNH 32 ASN H 32 ASN N 1.88 $SPARKY ? ? . . DNH 34 GLY H 34 GLY N 0.76 $SPARKY ? ? . . DNH 35 GLY H 35 GLY N 1.78 $SPARKY ? ? . . DNH 37 GLU H 37 GLU N 1.57 $SPARKY ? ? . . DNH 38 ASN H 38 ASN N 5.32 $SPARKY ? ? . . DNH 40 ALA H 40 ALA N 9.32 $SPARKY ? ? . . DNH 42 VAL H 42 VAL N 13.28 $SPARKY ? ? . . DNH 43 GLY H 43 GLY N 2.99 $SPARKY ? ? . . DNH 44 ALA H 44 ALA N -3.85 $SPARKY ? ? . . DNH 45 ALA H 45 ALA N -0.3 $SPARKY ? ? . . DNH 46 ILE H 46 ILE N 12.46 $SPARKY ? ? . . DNH 47 ALA H 47 ALA N -7.2 $SPARKY ? ? . . DNH 48 ASN H 48 ASN N 6.58 $SPARKY ? ? . . DNH 50 LEU H 50 LEU N -12.67 $SPARKY ? ? . . DNH 51 GLU H 51 GLU N -15.26 $SPARKY ? ? . . DNH 53 GLN H 53 GLN N -4.5 $SPARKY ? ? . . DNH 54 ALA H 54 ALA N 0.11 $SPARKY ? ? . . DNH 58 LEU H 58 LEU N -2.59 $SPARKY ? ? . . DNH 59 SER H 59 SER N -5.99 $SPARKY ? ? . . DNH 61 VAL H 61 VAL N 0.96 $SPARKY ? ? . . DNH 62 ALA H 62 ALA N -5.06 $SPARKY ? ? . . DNH 63 LEU H 63 LEU N -3.5 $SPARKY ? ? . . DNH 64 VAL H 64 VAL N -0.1 $SPARKY ? ? . . DNH 65 ARG H 65 ARG N -6.59 $SPARKY ? ? . . DNH 66 ARG H 66 ARG N 2.63 $SPARKY ? ? . . DNH 67 ASP H 67 ASP N 11.51 $SPARKY ? ? . . DNH 68 ARG H 68 ARG N 13.59 $SPARKY ? ? . . DNH 69 ALA H 69 ALA N 4.61 $SPARKY ? ? . . DNH 70 GLN H 70 GLN N 3.14 $SPARKY ? ? . . DNH 71 ALA H 71 ALA N 14.59 $SPARKY ? ? . . DNH 72 VAL H 72 VAL N 14.45 $SPARKY ? ? . . DNH 73 GLU H 73 GLU N 5.94 $SPARKY ? ? . . DNH 74 THR H 74 THR N 8.81 $SPARKY ? ? . . DNH 76 LEU H 76 LEU N 6.54 $SPARKY ? ? . . DNH 78 LYS H 78 LYS N 12.31 $SPARKY ? ? . . DNH 79 LEU H 79 LEU N 14.84 $SPARKY ? ? . . DNH 81 ALA H 81 ALA N 2.18 $SPARKY ? ? . . DNH 82 THR H 82 THR N 18.14 $SPARKY ? ? . . DNH 83 ASN H 83 ASN N -3.39 $SPARKY ? ? . . DNH 84 ASN H 84 ASN N -2.69 $SPARKY ? ? . . DNH 85 VAL H 85 VAL N 2.79 $SPARKY ? ? . . DNH 87 HIS H 87 HIS N -6.59 $SPARKY ? ? . . DNH 88 LYS H 88 LYS N -5.12 $SPARKY ? ? . . DNH 89 ILE H 89 ILE N -0.6 $SPARKY ? ? . . DNH 90 THR H 90 THR N -11.35 $SPARKY ? ? . . DNH 91 GLU H 91 GLU N -7.6 $SPARKY ? ? . . DNH 92 ALA H 92 ALA N -3.85 $SPARKY ? ? . . DNH 95 VAL H 95 VAL N -6.8 $SPARKY ? ? . . DNH 96 SER H 96 SER N -9.33 $SPARKY ? ? . . DNH 97 ILE H 97 ILE N -1.11 $SPARKY ? ? . . DNH 98 LEU H 98 LEU N -10.34 $SPARKY ? ? . . DNH 100 GLY H 100 GLY N -12.06 $SPARKY ? ? . . DNH 102 ALA H 102 ALA N -4.91 $SPARKY ? ? . . DNH 103 LYS H 103 LYS N -4.46 $SPARKY ? ? . . DNH 104 GLN H 104 GLN N -10.19 $SPARKY ? ? . . DNH 106 ASN H 106 ASN N 2.94 $SPARKY ? ? . . DNH 109 ASN H 109 ASN N 0.51 $SPARKY ? ? . . DNH 111 SER H 111 SER N 1.78 $SPARKY ? ? . . DHN 112 LYS H 112 LYS N 1.28 $SPARKY ? ? . . DHN 113 ILE H 113 ILE N 2.69 $SPARKY ? ? . . DHN 114 ILE H 114 ILE N 5.72 $SPARKY ? ? . . DHN 115 PHE H 115 PHE N 4.82 $SPARKY ? ? . . DHN 116 GLU H 116 GLU N 4 $SPARKY ? ? . . stop_ _Details 'Protein sample was weakly aligned in a 7% polyacrylamide gel' _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500.13 _Text_data_format . _Text_data . save_ save_RDC_list_2 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_5 $sample_6 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value DNH 4 GLU H 4 GLU N -7.25 $NMRPipe ? ? . . DNH 5 LEU H 5 LEU N -5.26 $SPARKY ? ? . . DNH 6 GLN H 6 GLN N -11.18 $SPARKY ? ? . . DNH 8 ILE H 8 ILE N -13.07 $SPARKY ? ? . . DNH 9 ARG H 9 ARG N -12.44 $SPARKY ? ? . . DNH 10 GLU H 10 GLU N -13.22 $SPARKY ? ? . . DNH 11 ALA H 11 ALA N -15.85 $SPARKY ? ? . . DNH 12 ARG H 12 ARG N -11.96 $SPARKY ? ? . . DNH 14 ALA H 14 ALA N -14.06 $SPARKY ? ? . . DNH 15 GLN H 15 GLN N -9.76 $SPARKY ? ? . . DNH 16 LEU H 16 LEU N -7.28 $SPARKY ? ? . . DNH 18 ASN H 18 ASN N -2.15 $SPARKY ? ? . . DNH 19 ASN H 19 ASN N -3.27 $SPARKY ? ? . . DNH 22 GLY H 22 GLY N 0.53 $SPARKY ? ? . . DNH 23 THR H 23 THR N 3.82 $SPARKY ? ? . . DNH 25 GLY H 25 GLY N 1.23 $SPARKY ? ? . . DNH 26 ASP H 26 ASP N 3.11 $SPARKY ? ? . . DNH 27 ARG H 27 ARG N 2.23 $SPARKY ? ? . . DNH 28 ASN H 28 ASN N 2.16 $SPARKY ? ? . . DNH 29 SER H 29 SER N 1.23 $SPARKY ? ? . . DNH 30 GLY H 30 GLY N 1.97 $SPARKY ? ? . . DNH 32 ASN H 32 ASN N 2.17 $SPARKY ? ? . . DNH 34 GLY H 34 GLY N 0.97 $SPARKY ? ? . . DNH 35 GLY H 35 GLY N 2.1 $SPARKY ? ? . . DNH 37 GLU H 37 GLU N 1.86 $SPARKY ? ? . . DNH 38 ASN H 38 ASN N 7.03 $SPARKY ? ? . . DNH 40 ALA H 40 ALA N 10.83 $SPARKY ? ? . . DNH 42 VAL H 42 VAL N 15.79 $SPARKY ? ? . . DNH 43 GLY H 43 GLY N 3.1 $SPARKY ? ? . . DNH 44 ALA H 44 ALA N -3.97 $SPARKY ? ? . . DNH 46 ILE H 46 ILE N 13.75 $SPARKY ? ? . . DNH 47 ALA H 47 ALA N -7.51 $SPARKY ? ? . . DNH 48 ASN H 48 ASN N 8.27 $SPARKY ? ? . . DNH 50 LEU H 50 LEU N -12.39 $SPARKY ? ? . . DNH 51 GLU H 51 GLU N -17.76 $SPARKY ? ? . . DNH 53 GLN H 53 GLN N -6.15 $SPARKY ? ? . . DNH 54 ALA H 54 ALA N -1.26 $SPARKY ? ? . . DNH 59 SER H 59 SER N -6.99 $SPARKY ? ? . . DNH 61 VAL H 61 VAL N -0.29 $SPARKY ? ? . . DNH 62 ALA H 62 ALA N -7.18 $SPARKY ? ? . . DNH 63 LEU H 63 LEU N -3.56 $SPARKY ? ? . . DNH 64 VAL H 64 VAL N -0.99 $SPARKY ? ? . . DNH 65 ARG H 65 ARG N -8.74 $SPARKY ? ? . . DNH 66 ARG H 66 ARG N 2.15 $SPARKY ? ? . . DNH 67 ASP H 67 ASP N 12.69 $SPARKY ? ? . . DNH 68 ARG H 68 ARG N 14 $SPARKY ? ? . . DNH 69 ALA H 69 ALA N 6 $SPARKY ? ? . . DNH 70 GLN H 70 GLN N 1.09 $SPARKY ? ? . . DNH 71 ALA H 71 ALA N 18.55 $SPARKY ? ? . . DNH 74 THR H 74 THR N 9.75 $SPARKY ? ? . . DNH 76 LEU H 76 LEU N 5.49 $SPARKY ? ? . . DNH 78 LYS H 78 LYS N 12.92 $SPARKY ? ? . . DNH 79 LEU H 79 LEU N 17.42 $SPARKY ? ? . . DNH 82 THR H 82 THR N 21.65 $SPARKY ? ? . . DNH 83 ASN H 83 ASN N -3.22 $SPARKY ? ? . . DNH 84 ASN H 84 ASN N -2.28 $SPARKY ? ? . . DNH 85 VAL H 85 VAL N 3.64 $SPARKY ? ? . . DNH 87 HIS H 87 HIS N -9.04 $SPARKY ? ? . . DNH 88 LYS H 88 LYS N -6.15 $SPARKY ? ? . . DNH 89 ILE H 89 ILE N 0.05 $SPARKY ? ? . . DNH 91 GLU H 91 GLU N -8.7 $SPARKY ? ? . . DNH 92 ALA H 92 ALA N -6.14 $SPARKY ? ? . . DNH 95 VAL H 95 VAL N -7.8 $SPARKY ? ? . . DNH 96 SER H 96 SER N -10.46 $SPARKY ? ? . . DNH 97 ILE H 97 ILE N -0.86 $SPARKY ? ? . . DNH 100 GLY H 100 GLY N -15.34 $SPARKY ? ? . . DNH 103 LYS H 103 LYS N -5.26 $SPARKY ? ? . . DNH 104 GLN H 104 GLN N -11.35 $SPARKY ? ? . . DNH 106 ASN H 106 ASN N 2.66 $SPARKY ? ? . . DNH 109 ASN H 109 ASN N 0.59 $SPARKY ? ? . . DNH 111 SER H 111 SER N 2.34 $SPARKY ? ? . . DNH 112 LYS H 112 LYS N 1.54 $SPARKY ? ? . . DNH 113 ILE H 113 ILE N 3.11 $SPARKY ? ? . . DNH 114 ILE H 114 ILE N 6.99 $SPARKY ? ? . . DNH 115 PHE H 115 PHE N 5.98 $SPARKY ? ? . . DNH 116 GLU H 116 GLU N 4.81 $SPARKY ? ? . . stop_ _Details 'Protein sample was weakly aligned in a 8% polyacrylamide gel' _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500.13 _Text_data_format . _Text_data . save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $NMRPipe $SPARKY stop_ loop_ _Sample_label $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.13 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 4 GLU N 0.6757 0.00869 2 6 GLN N 0.5659 0.0164 3 7 ALA N 0.5579 0.00734 4 9 ARG N 0.5614 0.0107 5 10 GLU N 0.5519 0.0139 6 11 ALA N 0.5431 0.0126 7 12 ARG N 0.5535 0.0249 8 13 LEU N 0.5748 0.0162 9 15 GLN N 0.582 0.0127 10 18 ASN N 0.5761 0.0442 11 19 ASN N 0.6193 0.0485 12 22 GLY N 0.6782 0.0561 13 23 THR N 0.6711 0.06 14 24 ASN N 0.653 0.0454 15 25 GLY N 0.6297 0.0532 16 26 ASP N 0.6325 0.0297 17 27 ARG N 0.5997 0.0358 18 28 ASN N 0.6003 0.0481 19 29 SER N 0.6364 0.0622 20 30 GLY N 0.6366 0.0553 21 32 ASN N 0.6576 0.0622 22 33 ASN N 0.649 0.0594 23 34 GLY N 0.6633 0.0543 24 35 GLY N 0.6724 0.0464 25 37 GLU N 0.6644 0.0338 26 38 ASN N 0.6532 0.0398 27 39 SER N 0.6324 0.0551 28 40 ALA N 0.7031 0.0226 29 42 VAL N 0.7351 0.00801 30 43 GLY N 0.7296 0.00707 31 45 ALA N 0.7066 0.0234 32 46 ILE N 0.7361 0.00649 33 47 ALA N 0.7305 0.00747 34 48 ASN N 0.6761 0.0192 35 50 LEU N 0.7629 0.00502 36 51 GLU N 0.7351 0.00624 37 53 GLN N 0.6918 0.0137 38 54 ALA N 0.7196 0.0045 39 55 LEU N 0.7263 0.00635 40 56 GLU N 0.7085 0.00626 41 57 ARG N 0.7247 0.00679 42 59 SER N 0.7141 0.00821 43 61 VAL N 0.7252 0.00397 44 62 ALA N 0.702 0.00652 45 63 LEU N 0.7315 0.00446 46 64 VAL N 0.7739 0.00809 47 65 ARG N 0.7318 0.00955 48 66 ARG N 0.6674 0.0264 49 67 ASP N 0.6689 0.0147 50 68 ARG N 0.7198 0.00977 51 69 ALA N 0.6983 0.0133 52 70 GLN N 0.7145 0.00813 53 71 ALA N 0.6959 0.00664 54 72 VAL N 0.7217 0.00623 55 73 GLU N 0.6878 0.00992 56 74 THR N 0.7078 0.0117 57 76 LEU N 0.7075 0.00558 58 78 LYS N 0.7158 0.00557 59 79 LEU N 0.7084 0.00692 60 81 ALA N 0.6994 0.0063 61 82 THR N 0.7264 0.0175 62 83 ASN N 0.7139 0.0124 63 84 ASN N 0.676 0.0384 64 85 VAL N 0.6818 0.00953 65 87 HIS N 0.7059 0.0292 66 88 LYS N 0.7027 0.0127 67 89 ILE N 0.7231 0.0115 68 90 THR N 0.7071 0.0129 69 91 GLU N 0.7043 0.00726 70 92 ALA N 0.6981 0.0102 71 93 GLU N 0.7226 0.0121 72 94 ILE N 0.7218 0.0105 73 95 VAL N 0.6801 0.0109 74 96 SER N 0.7358 0.00803 75 98 LEU N 0.7113 0.006 76 99 ASN N 0.7259 0.0167 77 100 GLY N 0.7297 0.00338 78 102 ALA N 0.6862 0.00512 79 103 LYS N 0.703 0.01 80 104 GLN N 0.6689 0.0142 81 105 GLN N 0.6372 0.0265 82 108 GLN N 0.6139 0.048 83 109 ASN N 0.6084 0.0471 84 112 LYS N 0.6102 0.0273 85 113 ILE N 0.6321 0.00728 86 114 ILE N 0.6332 0.0051 87 115 PHE N 0.6217 0.00889 88 116 GLU N 0.6165 0.0145 stop_ save_ save_heteronuclear_T1_list_2 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $NMRPipe $SPARKY stop_ loop_ _Sample_label $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500.13 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 4 GLU N 0.6435 0.00437 2 6 GLN N 0.53 0.011 3 7 ALA N 0.513 0.00275 4 9 ARG N 0.5349 0.00414 5 10 GLU N 0.533 0.00556 6 11 ALA N 0.5046 0.00376 7 12 ARG N 0.525 0.0096 8 13 LEU N 0.5495 0.00622 9 15 GLN N 0.5471 0.00544 10 18 ASN N 0.5475 0.0122 11 19 ASN N 0.5968 0.0207 12 22 GLY N 0.6692 0.0175 13 23 THR N 0.643 0.0242 14 25 GLY N 0.6485 0.0163 15 26 ASP N 0.6198 0.0101 16 27 ARG N 0.5841 0.0167 17 28 ASN N 0.5884 0.0189 18 29 SER N 0.6307 0.02 19 30 GLY N 0.6393 0.0218 20 31 ALA N 0.6339 0.0121 21 32 ASN N 0.6784 0.0181 22 33 ASN N 0.6252 0.0248 23 34 GLY N 0.6471 0.0231 24 35 GLY N 0.6898 0.0138 25 37 GLU N 0.628 0.0184 26 38 ASN N 0.6105 0.0184 27 39 SER N 0.6167 0.0152 28 40 ALA N 0.6554 0.00805 29 42 VAL N 0.6557 0.00849 30 43 GLY N 0.6211 0.00926 31 45 ALA N 0.5887 0.00752 32 46 ILE N 0.6145 0.00972 33 47 ALA N 0.6287 0.00853 34 48 ASN N 0.5768 0.00754 35 50 LEU N 0.6259 0.00602 36 51 GLU N 0.6374 0.0158 37 53 GLN N 0.5832 0.0128 38 54 ALA N 0.611 0.0081 39 55 LEU N 0.6057 0.00382 40 56 GLU N 0.5893 0.00511 41 57 ARG N 0.6118 0.00729 42 58 LEU N 0.532 0.00391 43 59 SER N 0.5813 0.00666 44 60 ARG N 0.5564 0.0034 45 61 VAL N 0.6165 0.0105 46 63 LEU N 0.6066 0.00981 47 64 VAL N 0.6467 0.0121 48 65 ARG N 0.6161 0.0145 49 66 ARG N 0.5651 0.0256 50 67 ASP N 0.58 0.00614 51 68 ARG N 0.6289 0.00702 52 69 ALA N 0.5777 0.00588 53 70 GLN N 0.5975 0.0104 54 71 ALA N 0.5743 0.00266 55 72 VAL N 0.5756 0.0102 56 73 GLU N 0.5958 0.00838 57 74 THR N 0.5865 0.00601 58 76 LEU N 0.5803 0.0045 59 78 LYS N 0.5998 0.00641 60 79 LEU N 0.5932 0.00844 61 81 ALA N 0.6099 0.0141 62 82 THR N 0.6063 0.00934 63 83 ASN N 0.6243 0.00715 64 84 ASN N 0.6253 0.0113 65 85 VAL N 0.6223 0.0016 66 87 HIS N 0.6305 0.0092 67 88 LYS N 0.6049 0.012 68 89 ILE N 0.6091 0.0158 69 91 GLU N 0.5867 0.0128 70 92 ALA N 0.598 0.00556 71 93 GLU N 0.6063 0.00848 72 94 ILE N 0.5991 0.00992 73 95 VAL N 0.5834 0.0101 74 96 SER N 0.6152 0.00544 75 98 LEU N 0.6017 0.00405 76 100 GLY N 0.6011 0.00495 77 101 ILE N 0.5583 0.00282 78 102 ALA N 0.5922 0.00365 79 103 LYS N 0.611 0.00299 80 104 GLN N 0.5696 0.00362 81 105 GLN N 0.5601 0.00848 82 109 ASN N 0.577 0.0164 83 112 LYS N 0.5854 0.0117 84 113 ILE N 0.5903 0.00207 85 114 ILE N 0.5834 0.00474 86 115 PHE N 0.5679 0.00674 87 116 GLU N 0.5763 0.00597 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details 'CPMG pulse sequence' loop_ _Software_label $NMRPipe $SPARKY stop_ loop_ _Sample_label $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.13 _T2_coherence_type NzHz _T2_value_units s _Mol_system_component_name entity_1 _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 4 GLU N 0.2223 0.00856 . . 2 6 GLN N 0.1514 0.00686 . . 3 7 ALA N 0.1671 0.00651 . . 4 9 ARG N 0.1721 0.00511 . . 5 10 GLU N 0.1509 0.00195 . . 6 11 ALA N 0.1695 0.00234 . . 7 12 ARG N 0.1409 0.00151 . . 8 13 LEU N 0.1792 0.00633 . . 9 15 GLN N 0.1726 0.00217 . . 10 18 ASN N 0.1471 0.00237 . . 11 19 ASN N 0.1277 0.00204 . . 12 22 GLY N 0.1537 0.00182 . . 13 23 THR N 0.1895 0.00482 . . 14 24 ASN N 0.1855 0.00841 . . 15 25 GLY N 0.1896 0.00687 . . 16 26 ASP N 0.2034 0.0097 . . 17 27 ARG N 0.21 0.00583 . . 18 28 ASN N 0.1702 0.00519 . . 19 29 SER N 0.1607 0.00473 . . 20 30 GLY N 0.1907 0.00594 . . 21 32 ASN N 0.1856 0.00481 . . 22 33 ASN N 0.1706 0.00342 . . 23 34 GLY N 0.1927 0.00533 . . 24 35 GLY N 0.1642 0.00285 . . 25 37 GLU N 0.1984 0.0117 . . 26 38 ASN N 0.1552 0.0059 . . 27 39 SER N 0.1695 0.00404 . . 28 40 ALA N 0.1662 0.00529 . . 29 42 VAL N 0.108 0.00245 . . 30 43 GLY N 0.09346 4.88E-4 . . 31 45 ALA N 0.07493 7.26E-4 . . 32 46 ILE N 0.058 4.31E-4 . . 33 47 ALA N 0.07888 8.6E-4 . . 34 48 ASN N 0.08747 0.00147 . . 35 50 LEU N 0.07319 0.00147 . . 36 51 GLU N 0.07696 0.00172 . . 37 53 GLN N 0.07366 2.75E-4 . . 38 54 ALA N 0.07677 0.00251 . . 39 55 LEU N 0.07345 2.87E-4 . . 40 56 GLU N 0.08009 0.00102 . . 41 57 ARG N 0.07202 2.28E-4 . . 42 59 SER N 0.07806 3.13E-4 . . 43 61 VAL N 0.0787 8.37E-4 . . 44 62 ALA N 0.0771 0.00292 . . 45 63 LEU N 0.07311 5.13E-4 . . 46 64 VAL N 0.07773 0.00147 . . 47 65 ARG N 0.08395 0.00102 . . 48 66 ARG N 0.06707 0.00105 . . 49 67 ASP N 0.07501 5.86E-4 . . 50 68 ARG N 0.07958 0.00379 . . 51 69 ALA N 0.06369 0.00141 . . 52 70 GLN N 0.07036 1.79E-4 . . 53 71 ALA N 0.07724 0.00117 . . 54 72 VAL N 0.07036 3.64E-4 . . 55 73 GLU N 0.07715 0.00394 . . 56 74 THR N 0.07354 4.98E-4 . . 57 76 LEU N 0.07524 2.14E-4 . . 58 78 LYS N 0.07584 2.73E-4 . . 59 79 LEU N 0.0715 0.00224 . . 60 81 ALA N 0.07253 8.01E-4 . . 61 82 THR N 0.06845 0.00334 . . 62 83 ASN N 0.06359 4.66E-4 . . 63 84 ASN N 0.1149 0.0024 . . 64 85 VAL N 0.1504 0.00319 . . 65 87 HIS N 0.07811 0.00159 . . 66 88 LYS N 0.08033 6.91E-4 . . 67 89 ILE N 0.07827 0.00137 . . 68 91 GLU N 0.0799 0.00107 . . 69 92 ALA N 0.07941 0.00197 . . 70 93 GLU N 0.07057 4.67E-4 . . 71 94 ILE N 0.07444 0.00159 . . 72 95 VAL N 0.09274 0.00162 . . 73 96 SER N 0.07237 3.87E-4 . . 74 98 LEU N 0.08384 0.00128 . . 75 99 ASN N 0.09184 0.00179 . . 76 100 GLY N 0.07837 0.00111 . . 77 102 ALA N 0.08014 0.00468 . . 78 103 LYS N 0.08153 2.69E-4 . . 79 104 GLN N 0.08844 4.64E-4 . . 80 105 GLN N 0.09545 0.00201 . . 81 108 GLN N 0.1257 0.00268 . . 82 109 ASN N 0.1177 0.00265 . . 83 112 LYS N 0.1156 0.00317 . . 84 113 ILE N 0.1446 0.00222 . . 85 114 ILE N 0.1107 0.00148 . . 86 115 PHE N 0.1052 0.00195 . . 87 116 GLU N 0.1097 0.00122 . . stop_ save_ save_heteronuclear_T2_list_2 _Saveframe_category T2_relaxation _Details 'CPMG pulse sequence' loop_ _Software_label $NMRPipe $SPARKY stop_ loop_ _Sample_label $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500.13 _T2_coherence_type NzHz _T2_value_units s _Mol_system_component_name entity_1 _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 4 GLU N 0.1854 0.00897 . . 2 6 GLN N 0.1206 0.00217 . . 3 7 ALA N 0.1242 0.00271 . . 4 9 ARG N 0.1368 0.00967 . . 5 10 GLU N 0.1372 0.00505 . . 6 11 ALA N 0.1499 0.00489 . . 7 12 ARG N 0.1505 0.00202 . . 8 13 LEU N 0.1327 0.00507 . . 9 15 GLN N 0.194 0.00596 . . 10 18 ASN N 0.138 0.00209 . . 11 19 ASN N 0.1253 0.00233 . . 12 22 GLY N 0.2061 0.00386 . . 13 23 THR N 0.1149 0.00388 . . 14 25 GLY N 0.1807 0.0146 . . 15 26 ASP N 0.1433 0.00778 . . 16 27 ARG N 0.1182 0.00853 . . 17 28 ASN N 0.1521 0.00446 . . 18 29 SER N 0.1561 0.00365 . . 19 30 GLY N 0.1409 0.00929 . . 20 31 ALA N 0.1374 0.0203 . . 21 32 ASN N 0.1754 0.0042 . . 22 33 ASN N 0.1529 0.00269 . . 23 34 GLY N 0.188 0.00885 . . 24 35 GLY N 0.2243 0.00551 . . 25 37 GLU N 0.134 0.00314 . . 26 38 ASN N 0.1541 0.00311 . . 27 39 SER N 0.1676 0.0041 . . 28 40 ALA N 0.1425 0.00472 . . 29 42 VAL N 0.08395 0.0113 . . 30 43 GLY N 0.0935 0.00107 . . 31 45 ALA N 0.07955 9.58E-4 . . 32 46 ILE N 0.07954 0.00286 . . 33 47 ALA N 0.08989 0.00184 . . 34 48 ASN N 0.0748 0.00407 . . 35 50 LEU N 0.06438 0.00121 . . 36 51 GLU N 0.05812 0.00355 . . 37 53 GLN N 0.07947 8.05E-4 . . 38 54 ALA N 0.06664 0.00592 . . 39 55 LEU N 0.07611 5.32E-4 . . 40 56 GLU N 0.08105 0.00191 . . 41 57 ARG N 0.07151 4.74E-4 . . 42 58 LEU N 0.1393 0.00237 . . 43 59 SER N 0.07779 0.00165 . . 44 60 ARG N 0.1185 0.00749 . . 45 61 VAL N 0.0718 0.00126 . . 46 63 LEU N 0.07846 0.00113 . . 47 64 VAL N 0.07494 0.00304 . . 48 65 ARG N 0.06806 0.00441 . . 49 66 ARG N 0.07122 0.00489 . . 50 67 ASP N 0.08201 8.18E-4 . . 51 68 ARG N 0.0821 0.00432 . . 52 69 ALA N 0.06295 9.94E-4 . . 53 70 GLN N 0.07842 0.0013 . . 54 71 ALA N 0.06215 0.0031 . . 55 72 VAL N 0.07326 0.00156 . . 56 73 GLU N 0.0852 0.00128 . . 57 74 THR N 0.08015 0.0014 . . 58 76 LEU N 0.07503 6.61E-4 . . 59 78 LYS N 0.07669 0.00114 . . 60 79 LEU N 0.0643 0.00346 . . 61 81 ALA N 0.06461 0.00194 . . 62 82 THR N 0.08109 0.0077 . . 63 83 ASN N 0.07549 6.04E-4 . . 64 84 ASN N 0.1251 0.00149 . . 65 85 VAL N 0.1271 0.00535 . . 66 87 HIS N 0.09305 0.00249 . . 67 88 LYS N 0.07581 0.00152 . . 68 89 ILE N 0.09137 0.00241 . . 69 91 GLU N 0.06417 0.00337 . . 70 92 ALA N 0.08815 0.00243 . . 71 93 GLU N 0.07092 0.00115 . . 72 94 ILE N 0.07119 0.002 . . 73 95 VAL N 0.06568 0.00468 . . 74 96 SER N 0.07564 8.46E-4 . . 75 98 LEU N 0.06318 0.00239 . . 76 100 GLY N 0.09728 0.00358 . . 77 102 ALA N 0.08539 0.00634 . . 78 103 LYS N 0.09327 0.00157 . . 79 104 GLN N 0.08882 0.00118 . . 80 105 GLN N 0.09655 0.00213 . . 81 109 ASN N 0.1164 0.00101 . . 82 112 LYS N 0.09021 0.0119 . . 83 113 ILE N 0.1051 0.0147 . . 84 114 ILE N 0.1406 0.00293 . . 85 115 PHE N 0.1214 0.00226 . . 86 116 GLU N 0.08825 0.00657 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $NMRPipe $SPARKY stop_ loop_ _Experiment_label 'NMR relaxation' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.13 _Mol_system_component_name entity_1 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 5.00E+06 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 4 GLU -0.02932 0.00335 6 GLN 0.10927 0.00665 7 ALA 0.25403 0.00634 9 ARG 0.36731 0.00763 10 GLU 0.26466 0.00667 11 ALA 0.33697 0.00797 12 ARG 0.3717 0.00863 13 LEU 0.264 0.00535 15 GLN 0.22936 0.00748 18 ASN 0.11115 0.00863 19 ASN 0.21245 0.00818 22 GLY -0.37273 0.00799 23 THR -0.26624 0.00792 24 ASN -0.33775 0.00885 25 GLY -0.44496 0.00987 26 ASP -0.08719 0.00391 27 ARG -0.26414 0.00656 28 ASN -0.12516 0.00609 29 SER -0.33348 0.01115 30 GLY -0.27993 0.00504 32 ASN -0.52827 0.01043 33 ASN -0.53201 0.01004 34 GLY -0.41193 0.00833 35 GLY -0.42193 0.00411 37 GLU -0.05084 0.00364 38 ASN -0.09596 0.00505 39 SER -0.22708 0.00734 40 ALA 0.15812 0.00516 42 VAL 0.3667 0.01314 43 GLY 0.54187 0.02619 45 ALA 0.63628 0.01572 46 ILE 0.67886 0.03265 47 ALA 0.70849 0.02237 48 ASN 0.68366 0.01595 50 LEU 0.71781 0.0183 51 GLU 0.73578 0.03241 53 GLN 0.77028 0.021 54 ALA 0.75067 0.02101 55 LEU 0.77241 0.02426 56 GLU 0.69744 0.01739 57 ARG 0.78283 0.01921 58 LEU 0.7329 0.00761 59 SER 0.73295 0.01715 61 VAL 0.7525 0.01944 62 ALA 0.74752 0.01792 63 LEU 0.71972 0.01887 64 VAL 0.64 0.01885 65 ARG 0.70998 0.02527 66 ARG 0.74596 0.0298 67 ASP 0.79326 0.02504 68 ARG 0.69182 0.0218 69 ALA 0.70263 0.0245 70 GLN 0.73546 0.01987 71 ALA 0.79059 0.02057 72 VAL 0.74724 0.02466 74 THR 0.77907 0.02377 76 LEU 0.76516 0.01397 78 LYS 0.73548 0.01685 79 LEU 0.74415 0.02746 81 ALA 0.75374 0.02091 82 THR 0.70185 0.01849 83 ASN 0.65261 0.01687 84 ASN 0.49382 0.00646 85 VAL 0.19123 0.00386 87 HIS 0.62504 0.01309 88 LYS 0.64762 0.01656 89 ILE 0.71905 0.03754 90 THR 0.7646 0.028 91 GLU 0.75317 0.02494 92 ALA 0.7048 0.01415 93 GLU 0.75548 0.02225 94 ILE 0.74677 0.02282 95 VAL 0.61689 0.01718 96 SER 0.7684 0.0185 98 LEU 0.73172 0.01855 99 ASN 0.59672 0.01281 100 GLY 0.69733 0.01927 101 ILE 0.686 0.00563 102 ALA 0.62412 0.01338 103 LYS 0.60559 0.01553 104 GLN 0.57995 0.01244 105 GLN 0.44303 0.01243 108 GLN 0.21774 0.00773 109 ASN 0.2032 0.00593 112 LYS 0.2381 0.00752 113 ILE 0.1399 0.00475 114 ILE 0.14971 0.00633 115 PHE 0.18718 0.0072 116 GLU 0.1278 0.00582 stop_ save_ save_Heteronuclear_noe_list_2 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $NMRPipe $SPARKY stop_ loop_ _Experiment_label 'NMR relaxation' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500.13 _Mol_system_component_name entity_1 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 5.00E+06 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 4 GLU -0.29144 0.0102 5 LEU -0.08091 0.008 7 ALA 0.26424 0.0106 8 ILE 0.27698 0.01101 9 ARG 0.24267 0.00956 10 GLU 0.20517 0.01113 11 ALA 0.22628 0.01069 12 ARG 0.246 0.0119 13 LEU 0.18 0.00937 14 ALA 0.18 0.00937 15 GLN 0.08773 0.00924 18 ASN -0.21075 0.01615 22 GLY -0.98644 0.02246 23 THR -0.78059 0.02197 24 ASN -0.77876 0.02618 25 GLY -0.80353 0.02209 26 ASP -0.4836 0.01077 27 ARG -0.48417 0.01431 28 ASN -0.41462 0.01693 29 SER -0.58116 0.02159 30 GLY -0.60944 0.01457 31 ALA -0.1979 0.00719 32 ASN -0.6918 0.02091 33 ASN -0.72118 0.01792 34 GLY -0.70501 0.02139 35 GLY -0.8588 0.00948 37 GLU -0.35925 0.01128 38 ASN -0.34938 0.01436 39 SER -0.67949 0.01936 40 ALA -0.06424 0.00897 42 VAL 0.28895 0.02012 43 GLY 0.50306 0.03429 44 ALA 0.61915 0.02631 45 ALA 0.59626 0.02533 46 ILE 0.64287 0.05084 47 ALA 0.64177 0.03542 48 ASN 0.61962 0.02756 50 LEU 0.69374 0.03117 51 GLU 0.71932 0.04246 53 GLN 0.71347 0.02884 54 ALA 0.71326 0.03536 55 LEU 0.73659 0.03475 56 GLU 0.60123 0.02346 57 ARG 0.76838 0.02892 58 LEU 0.71937 0.01164 59 SER 0.68637 0.03013 60 ARG 0.65407 0.01099 61 VAL 0.66037 0.03017 62 ALA 0.67787 0.02736 63 LEU 0.67468 0.02924 64 VAL 0.64794 0.03439 65 ARG 0.65067 0.03693 66 ARG 0.71883 0.03838 67 ASP 0.7204 0.02759 68 ARG 0.63919 0.03488 69 ALA 0.73564 0.03945 70 GLN 0.68387 0.02895 71 ALA 0.73915 0.02928 72 VAL 0.69303 0.03698 74 THR 0.77389 0.03679 76 LEU 0.68304 0.02283 78 LYS 0.73041 0.02888 79 LEU 0.71652 0.0398 81 ALA 0.71452 0.03046 82 THR 0.68777 0.02974 83 ASN 0.60618 0.0262 84 ASN 0.3808 0.00945 85 VAL 0.12372 0.00541 87 HIS 0.54256 0.021 88 LYS 0.60148 0.02982 89 ILE 0.64649 0.04859 90 THR 0.68074 0.0437 91 GLU 0.77488 0.0456 92 ALA 0.61224 0.02241 93 GLU 0.76982 0.03816 94 ILE 0.66633 0.03487 95 VAL 0.56981 0.03278 96 SER 0.7026 0.02798 98 LEU 0.70059 0.03424 99 ASN 0.53198 0.02302 100 GLY 0.64757 0.02852 101 ILE 0.63446 0.00885 102 ALA 0.61964 0.02225 103 LYS 0.58048 0.02131 104 GLN 0.48905 0.01963 105 GLN 0.36435 0.0165 109 ASN 0.10878 0.00918 114 ILE 0.11665 0.01026 115 PHE 0.03635 0.01022 116 GLU 0.04024 0.00963 stop_ save_ save_order_parameters _Saveframe_category S2_parameters _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name entity_1 _Tau_e_value_units ps _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 4 GLU N . 0.281 0.011 . . . . . . . . . . . . 7 ALA N . 0.691 0.002 . . . . . . . . . . . . 8 ILE N . 0.557 0.012 . . . . . . . . . . . . 9 ARG N . 0.502 0.014 . . . . . . . . . . . . 10 GLU N . 0.691 0.005 . . . . . . . . . . . . 11 ALA N . 0.598 0.01 . . . . . . . . . . . . 12 ARG N . 0.582 0.015 . . . . . . . . . . . . 13 LEU N . 0.568 0.015 . . . . . . . . . . . . 14 ALA N . 0.639 0.013 . . . . . . . . . . . . 15 GLN N . 0.44 0.009 . . . . . . . . . . . . 46 ILE N . 1 0.008 . . . . . . . . . . . . 47 ALA N . 0.877 0.008 . . . . . . . . . . . . 48 ASN N . 0.889 0.011 . . . . . . . . . . . . 50 LEU N . 0.896 0.006 . . . . . . . . . . . . 51 GLU N . 0.919 0.009 . . . . . . . . . . . . 53 GLN N . 0.946 0.016 . . . . . . . . . . . . 54 ALA N . 0.899 0.009 . . . . . . . . . . . . 55 LEU N . 0.954 0.005 . . . . . . . . . . . . 56 GLU N . 0.929 0.006 . . . . . . . . . . . . 57 ARG N . 1 0.007 . . . . . . . . . . . . 61 VAL N . 0.918 0.008 . . . . . . . . . . . . 62 ALA N . 0.929 0.01 . . . . . . . . . . . . 63 LEU N . 1 0.01 . . . . . . . . . . . . 64 VAL N . 0.903 0.009 . . . . . . . . . . . . 65 ARG N . 0.861 0.011 . . . . . . . . . . . . 66 ARG N . 1 0.011 . . . . . . . . . . . . 67 ASP N . 0.938 0.009 . . . . . . . . . . . . 68 ARG N . 0.901 0.008 . . . . . . . . . . . . 69 ALA N . 1 0.008 . . . . . . . . . . . . 71 ALA N . 0.983 0.004 . . . . . . . . . . . . 74 THR N . 0.956 0.009 . . . . . . . . . . . . 79 LEU N . 1 0.009 . . . . . . . . . . . . 81 ALA N . 0.89 0.01 . . . . . . . . . . . . 82 THR N . 1 0.01 . . . . . . . . . . . . 87 HIS N . 0.852 0.012 . . . . . . . . . . . . 89 ILE N . 0.9 0.014 . . . . . . . . . . . . 91 GLU N . 0.923 0.014 . . . . . . . . . . . . 92 ALA N . 0.904 0.011 . . . . . . . . . . . . 93 GLU N . 1 0.011 . . . . . . . . . . . . 94 ILE N . 1 0.011 . . . . . . . . . . . . 95 VAL N . 0.826 0.017 . . . . . . . . . . . . 98 LEU N . 0.912 0.006 . . . . . . . . . . . . 100 GLY N . 0.931 0.005 . . . . . . . . . . . . stop_ _Tau_s_value_units ps save_