data_15520 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF ENGRAILED HOMEODOMAIN L16A MUTANT ; _BMRB_accession_number 15520 _BMRB_flat_file_name bmr15520.str _Entry_type original _Submission_date 2007-10-12 _Accession_date 2007-10-12 _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 Religa Tomasz L. . 2 Markson Joseph S. . 3 Mayor Ugo . . 4 Freund Stefan M.V. . 5 Fersht Alan R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 408 "13C chemical shifts" 163 "15N chemical shifts" 58 "coupling constants" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-10-16 original author . stop_ _Original_release_date 2007-10-16 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of a Protein Denatured State and Folding Intermediate.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16222301 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Religa Tomasz L. . 2 Markson Joseph S. . 3 Mayor Ugo . . 4 Freund Stefan M.V. . 5 Fersht Alan R. . stop_ _Journal_abbreviation Nature _Journal_volume 437 _Journal_issue 7061 _Journal_ASTM NATUAS _Journal_ISSN 0028-0836 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1053 _Page_last 1056 _Year 2005 _Details . loop_ _Keyword 'DENATURED STATE' 'ENGRAILED HOMEODOMAIN' 'FOLDING INTERMEDIATE' MUTANT 'PROTEIN FOLDING' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'EnHD L16A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SEGMENTATION POLARITY HOMEOBOX PROTEIN ENGRAILED' $SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED 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_SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED _Molecular_mass 7337.3 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; GDEKRPRTAFSSEQLARAKR EFNENRYLTERRRQQLSSEL GLNEAQIKIWFQNKRAKIKK S ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 ASP 3 1 GLU 4 2 LYS 5 3 ARG 6 4 PRO 7 5 ARG 8 6 THR 9 7 ALA 10 8 PHE 11 9 SER 12 10 SER 13 11 GLU 14 12 GLN 15 13 LEU 16 14 ALA 17 15 ARG 18 16 ALA 19 17 LYS 20 18 ARG 21 19 GLU 22 20 PHE 23 21 ASN 24 22 GLU 25 23 ASN 26 24 ARG 27 25 TYR 28 26 LEU 29 27 THR 30 28 GLU 31 29 ARG 32 30 ARG 33 31 ARG 34 32 GLN 35 33 GLN 36 34 LEU 37 35 SER 38 36 SER 39 37 GLU 40 38 LEU 41 39 GLY 42 40 LEU 43 41 ASN 44 42 GLU 45 43 ALA 46 44 GLN 47 45 ILE 48 46 LYS 49 47 ILE 50 48 TRP 51 49 PHE 52 50 GLN 53 51 ASN 54 52 LYS 55 53 ARG 56 54 ALA 57 55 LYS 58 56 ILE 59 57 LYS 60 58 LYS 61 59 SER 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 BMRB 15536 EnHD 98.36 61 98.33 98.33 6.07e-32 PDB 1ENH "Structural Studies Of The Engrailed Homeodomain" 88.52 54 98.15 98.15 1.07e-27 PDB 1HDD "Crystal Structure Of An Engrailed Homeodomain-Dna Complex At 2.8 Angstroms Resolution: A Framework For Understanding Homeodomai" 98.36 61 98.33 98.33 6.07e-32 PDB 2JWT "Solution Structure Of Engrailed Homeodomain Wt" 98.36 61 98.33 98.33 6.07e-32 PDB 2P81 "Engrailed Homeodomain Helix-Turn-Helix Motif" 72.13 44 100.00 100.00 1.10e-20 PDB 3HDD "Engrailed Homeodomain Dna Complex" 96.72 60 98.31 98.31 7.68e-31 DBJ BAN82729 "Engrailed [Drosophila melanogaster]" 98.36 547 98.33 98.33 6.58e-31 DBJ BAN82730 "engrailed [Drosophila melanogaster]" 98.36 552 98.33 98.33 5.91e-31 DBJ BAN82731 "engrailed [Drosophila melanogaster]" 98.36 552 98.33 98.33 5.97e-31 EMBL CAA28436 "en-gene product [Drosophila virilis]" 98.36 584 98.33 98.33 6.42e-31 GB AAA65478 "engrailed protein [Drosophila melanogaster]" 98.36 552 98.33 98.33 6.16e-31 GB AAF58639 "engrailed, isoform A [Drosophila melanogaster]" 98.36 552 98.33 98.33 5.97e-31 GB AAL39593 "LD16125p [Drosophila melanogaster]" 98.36 552 98.33 98.33 5.97e-31 GB AAM68711 "engrailed, isoform B [Drosophila melanogaster]" 98.36 552 98.33 98.33 5.97e-31 GB ACL84189 "en-PA, partial [synthetic construct]" 98.36 552 98.33 98.33 5.97e-31 REF NP_523700 "engrailed, isoform A [Drosophila melanogaster]" 98.36 552 98.33 98.33 5.97e-31 REF NP_725059 "engrailed, isoform B [Drosophila melanogaster]" 98.36 552 98.33 98.33 5.97e-31 REF XP_001958778 "GF12393 [Drosophila ananassae]" 98.36 562 98.33 98.33 5.87e-31 REF XP_001976053 "GG22644 [Drosophila erecta]" 98.36 553 98.33 98.33 5.73e-31 REF XP_002006437 "GI21047 [Drosophila mojavensis]" 98.36 596 98.33 98.33 7.40e-31 SP P02836 "RecName: Full=Segmentation polarity homeobox protein engrailed" 98.36 552 98.33 98.33 5.97e-31 SP P09145 "RecName: Full=Segmentation polarity homeobox protein engrailed" 98.36 584 98.33 98.33 6.42e-31 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED 'FRUIT FLY' 7227 Eukaryota Metazoa DROSOPHILA MELANOGASTER EN stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED 'recombinant technology' BACTERIA ESCHERICHIA COLI C41 PLASMID PRSET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N _Saveframe_category sample _Sample_type solution _Details 'U-15N, 50MM D-ACETATE, 100MM NACL, 7% D2O;' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED 500 uM [U-15N] D-ACETATE 50 mM . NACL 100 mM . D2O 7 % . H2O 93 % . stop_ save_ save_15N_PheTyr-H _Saveframe_category sample _Sample_type solution _Details 'U-15N, 100%D, PHE, TYR- BACKPROTONATED, 50MM D- ACETATE, 100MM NACL, 7% D2O;' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED 500 uM '[U-15N; U-2H] [U-15N; U-1H]-Phe,Trp' D-ACETATE 50 mM . NACL 100 mM . D2O 7 % . H2O 93 % . stop_ save_ save_15N_U-D _Saveframe_category sample _Sample_type solution _Details 'U-15N, 100%D, 50MM D-ACETATE, 100MM NACL, 7% D2O;' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED 500 uM '[U-15N; U-2H]' D-ACETATE 50 mM . NACL 100 mM . D2O 7 % . H2O 93 % . stop_ save_ save_13C15N _Saveframe_category sample _Sample_type solution _Details 'U-13C,U-15N, 50MM D-ACETATE, 100MM NACL, 7% D2O;' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED 500 uM '[U-13C; U-15N]' D-ACETATE 50 mM . NACL 100 mM . D2O 7 % . H2O 93 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE_2004-04-12 _Saveframe_category software _Name 'NMRPIPE 2004-04-12' _Version 2004-04-12 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.106 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $15N save_ save_3D_15N-SEPARATED__NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_15N-SEPARATED_ NOESY' _Sample_label $15N_PheTyr-H save_ save_HSQC-NOESY-HSQC,_600MS_MIXING_TIME_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC-NOESY-HSQC, 600MS MIXING TIME' _Sample_label $15N_U-D save_ save_3D_13C-SEPARATED__NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C-SEPARATED_ NOESY' _Sample_label $13C15N save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $15N 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' 150 . mM pH 5.7 . pH pressure 1 . atm temperature 278 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details '1H referenced to TSP, 13C to DSS, 15N indirectly with the ratio of 0.101329118' 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 TSP 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 $SPARKY stop_ loop_ _Experiment_label '2D NOESY' stop_ loop_ _Sample_label $15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SEGMENTATION POLARITY HOMEOBOX PROTEIN ENGRAILED' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 -1 1 GLY HA2 H 3.876 0.02 1 2 -1 1 GLY HA3 H 3.876 0.02 1 3 0 2 ASP H H 8.800 0.02 1 4 0 2 ASP HA H 4.662 0.02 1 5 0 2 ASP HB2 H 2.743 0.02 2 6 0 2 ASP HB3 H 2.599 0.02 2 7 1 3 GLU H H 8.868 0.02 1 8 1 3 GLU HA H 4.252 0.02 1 9 1 3 GLU HB2 H 2.072 0.02 2 10 1 3 GLU HB3 H 1.965 0.02 2 11 1 3 GLU HG2 H 2.283 0.02 2 12 1 3 GLU HG3 H 2.342 0.02 2 13 1 3 GLU C C 176.800 0.10 1 14 1 3 GLU CA C 56.984 0.10 1 15 1 3 GLU CB C 29.651 0.10 1 16 1 3 GLU N N 122.124 0.10 1 17 2 4 LYS H H 8.581 0.02 1 18 2 4 LYS HA H 4.312 0.02 1 19 2 4 LYS HB2 H 1.779 0.02 2 20 2 4 LYS HB3 H 1.835 0.02 2 21 2 4 LYS HD2 H 1.691 0.02 2 22 2 4 LYS HD3 H 1.691 0.02 2 23 2 4 LYS HE2 H 3.011 0.02 2 24 2 4 LYS HE3 H 3.011 0.02 2 25 2 4 LYS HG2 H 1.479 0.02 2 26 2 4 LYS HG3 H 1.414 0.02 2 27 2 4 LYS C C 176.697 0.10 1 28 2 4 LYS CA C 56.242 0.10 1 29 2 4 LYS CB C 32.661 0.10 1 30 2 4 LYS N N 122.643 0.10 1 31 3 5 ARG H H 8.419 0.02 1 32 3 5 ARG HA H 4.622 0.02 1 33 3 5 ARG HB2 H 1.838 0.02 2 34 3 5 ARG HB3 H 1.740 0.02 2 35 3 5 ARG HD2 H 3.207 0.02 2 36 3 5 ARG HD3 H 3.207 0.02 2 37 3 5 ARG HE H 7.293 0.02 1 38 3 5 ARG HG2 H 1.675 0.02 2 39 3 5 ARG HG3 H 1.675 0.02 2 40 3 5 ARG C C 174.329 0.10 1 41 3 5 ARG CA C 53.974 0.10 1 42 3 5 ARG N N 123.525 0.10 1 43 4 6 PRO HA H 4.441 0.02 1 44 4 6 PRO HB2 H 2.314 0.02 2 45 4 6 PRO HB3 H 1.903 0.02 2 46 4 6 PRO HD2 H 3.811 0.02 2 47 4 6 PRO HD3 H 3.629 0.02 2 48 4 6 PRO HG2 H 2.017 0.02 2 49 4 6 PRO HG3 H 2.017 0.02 2 50 4 6 PRO C C 177.140 0.10 1 51 4 6 PRO CA C 63.011 0.10 1 52 4 6 PRO CB C 32.277 0.10 1 53 5 7 ARG H H 8.712 0.02 1 54 5 7 ARG HA H 4.332 0.02 1 55 5 7 ARG HB2 H 1.796 0.02 2 56 5 7 ARG HB3 H 1.853 0.02 2 57 5 7 ARG HD2 H 3.200 0.02 2 58 5 7 ARG HD3 H 3.200 0.02 2 59 5 7 ARG HE H 7.271 0.02 1 60 5 7 ARG HG2 H 1.697 0.02 2 61 5 7 ARG HG3 H 1.647 0.02 2 62 5 7 ARG C C 176.920 0.10 1 63 5 7 ARG CA C 56.387 0.10 1 64 5 7 ARG CB C 30.759 0.10 1 65 5 7 ARG N N 122.218 0.10 1 66 6 8 THR H H 8.281 0.02 1 67 6 8 THR HA H 4.275 0.02 1 68 6 8 THR HB H 4.171 0.02 1 69 6 8 THR HG2 H 1.173 0.02 1 70 6 8 THR C C 174.291 0.10 1 71 6 8 THR CA C 61.703 0.10 1 72 6 8 THR CB C 70.136 0.10 1 73 6 8 THR N N 115.712 0.10 1 74 7 9 ALA H H 8.474 0.02 1 75 7 9 ALA HA H 4.286 0.02 1 76 7 9 ALA HB H 1.316 0.02 1 77 7 9 ALA C C 177.679 0.10 1 78 7 9 ALA CA C 52.549 0.10 1 79 7 9 ALA CB C 19.248 0.10 1 80 7 9 ALA N N 126.733 0.10 1 81 8 10 PHE H H 8.338 0.02 1 82 8 10 PHE HA H 4.735 0.02 1 83 8 10 PHE HB2 H 3.138 0.02 2 84 8 10 PHE HB3 H 2.970 0.02 2 85 8 10 PHE HD1 H 7.222 0.02 3 86 8 10 PHE HD2 H 7.222 0.02 3 87 8 10 PHE HE1 H 7.284 0.02 3 88 8 10 PHE HE2 H 7.284 0.02 3 89 8 10 PHE HZ H 7.250 0.02 1 90 8 10 PHE C C 176.475 0.10 1 91 8 10 PHE CA C 57.579 0.10 1 92 8 10 PHE CB C 40.078 0.10 1 93 8 10 PHE N N 119.857 0.10 1 94 9 11 SER H H 8.806 0.02 1 95 9 11 SER HA H 4.522 0.02 1 96 9 11 SER HB2 H 4.274 0.02 2 97 9 11 SER HB3 H 3.983 0.02 2 98 9 11 SER C C 175.498 0.10 1 99 9 11 SER CA C 57.819 0.10 1 100 9 11 SER CB C 64.667 0.10 1 101 9 11 SER N N 118.344 0.10 1 102 10 12 SER H H 9.008 0.02 1 103 10 12 SER HA H 4.244 0.02 1 104 10 12 SER HB2 H 3.977 0.02 2 105 10 12 SER HB3 H 3.977 0.02 2 106 10 12 SER C C 177.245 0.10 1 107 10 12 SER CA C 61.305 0.10 1 108 10 12 SER CB C 62.808 0.10 1 109 10 12 SER N N 118.030 0.10 1 110 11 13 GLU H H 8.714 0.02 1 111 11 13 GLU HA H 4.188 0.02 1 112 11 13 GLU HB2 H 2.003 0.02 2 113 11 13 GLU HB3 H 2.093 0.02 2 114 11 13 GLU HG2 H 2.347 0.02 2 115 11 13 GLU HG3 H 2.347 0.02 2 116 11 13 GLU C C 178.914 0.10 1 117 11 13 GLU CA C 59.164 0.10 1 118 11 13 GLU CB C 29.203 0.10 1 119 11 13 GLU N N 123.129 0.10 1 120 12 14 GLN H H 8.105 0.02 1 121 12 14 GLN HA H 4.003 0.02 1 122 12 14 GLN HB2 H 2.260 0.02 2 123 12 14 GLN HB3 H 1.978 0.02 2 124 12 14 GLN HE21 H 6.993 0.02 2 125 12 14 GLN HE22 H 7.629 0.02 2 126 12 14 GLN HG2 H 2.365 0.02 2 127 12 14 GLN HG3 H 2.417 0.02 2 128 12 14 GLN C C 179.066 0.10 1 129 12 14 GLN CA C 58.618 0.10 1 130 12 14 GLN CB C 28.576 0.10 1 131 12 14 GLN N N 120.562 0.10 1 132 13 15 LEU H H 8.347 0.02 1 133 13 15 LEU HA H 4.073 0.02 1 134 13 15 LEU HB2 H 1.786 0.02 2 135 13 15 LEU HB3 H 1.617 0.02 2 136 13 15 LEU HD1 H 0.920 0.02 2 137 13 15 LEU HD2 H 0.872 0.02 2 138 13 15 LEU HG H 1.697 0.02 1 139 13 15 LEU C C 179.052 0.10 1 140 13 15 LEU CA C 57.535 0.10 1 141 13 15 LEU CB C 41.739 0.10 1 142 13 15 LEU N N 121.378 0.10 1 143 14 16 ALA H H 8.106 0.02 1 144 14 16 ALA HA H 4.136 0.02 1 145 14 16 ALA HB H 1.503 0.02 1 146 14 16 ALA C C 180.709 0.10 1 147 14 16 ALA CA C 54.835 0.10 1 148 14 16 ALA CB C 18.187 0.10 1 149 14 16 ALA N N 122.131 0.10 1 150 15 17 ARG H H 8.103 0.02 1 151 15 17 ARG HA H 4.038 0.02 1 152 15 17 ARG HB2 H 1.909 0.02 2 153 15 17 ARG HB3 H 1.909 0.02 2 154 15 17 ARG HD2 H 3.207 0.02 2 155 15 17 ARG HD3 H 3.207 0.02 2 156 15 17 ARG HE H 7.558 0.02 1 157 15 17 ARG HG2 H 1.736 0.02 2 158 15 17 ARG HG3 H 1.736 0.02 2 159 15 17 ARG C C 178.131 0.10 1 160 15 17 ARG CA C 58.923 0.10 1 161 15 17 ARG CB C 30.115 0.10 1 162 15 17 ARG N N 119.580 0.10 1 163 16 18 ALA H H 8.106 0.02 1 164 16 18 ALA HA H 4.166 0.02 1 165 16 18 ALA HB H 1.405 0.02 1 166 16 18 ALA C C 179.885 0.10 1 167 16 18 ALA CA C 54.710 0.10 1 168 16 18 ALA CB C 18.186 0.10 1 169 16 18 ALA N N 122.383 0.10 1 170 17 19 LYS H H 8.149 0.02 1 171 17 19 LYS HA H 4.093 0.02 1 172 17 19 LYS HB2 H 1.873 0.02 2 173 17 19 LYS HB3 H 1.924 0.02 2 174 17 19 LYS HD2 H 1.665 0.02 2 175 17 19 LYS HD3 H 1.665 0.02 2 176 17 19 LYS HE2 H 2.919 0.02 2 177 17 19 LYS HE3 H 2.919 0.02 2 178 17 19 LYS HG2 H 1.546 0.02 2 179 17 19 LYS HG3 H 1.405 0.02 2 180 17 19 LYS C C 178.371 0.10 1 181 17 19 LYS CA C 59.031 0.10 1 182 17 19 LYS CB C 32.649 0.10 1 183 17 19 LYS N N 119.046 0.10 1 184 18 20 ARG H H 7.965 0.02 1 185 18 20 ARG HA H 4.202 0.02 1 186 18 20 ARG HB2 H 1.943 0.02 2 187 18 20 ARG HB3 H 1.943 0.02 2 188 18 20 ARG HD2 H 3.239 0.02 2 189 18 20 ARG HD3 H 3.239 0.02 2 190 18 20 ARG HE H 7.462 0.02 1 191 18 20 ARG HG2 H 1.605 0.02 2 192 18 20 ARG HG3 H 1.790 0.02 2 193 18 20 ARG C C 178.583 0.10 1 194 18 20 ARG CA C 59.093 0.10 1 195 18 20 ARG CB C 30.354 0.10 1 196 18 20 ARG N N 120.031 0.10 1 197 19 21 GLU H H 8.377 0.02 1 198 19 21 GLU HA H 4.112 0.02 1 199 19 21 GLU HB2 H 2.086 0.02 2 200 19 21 GLU HB3 H 2.268 0.02 2 201 19 21 GLU HG2 H 2.346 0.02 2 202 19 21 GLU HG3 H 2.441 0.02 2 203 19 21 GLU C C 178.216 0.10 1 204 19 21 GLU CA C 58.532 0.10 1 205 19 21 GLU CB C 29.419 0.10 1 206 19 21 GLU N N 119.653 0.10 1 207 20 22 PHE H H 8.372 0.02 1 208 20 22 PHE HA H 4.305 0.02 1 209 20 22 PHE HB2 H 3.172 0.02 2 210 20 22 PHE HB3 H 3.172 0.02 2 211 20 22 PHE HD1 H 7.181 0.02 3 212 20 22 PHE HD2 H 7.181 0.02 3 213 20 22 PHE HE1 H 7.239 0.02 3 214 20 22 PHE HE2 H 7.239 0.02 3 215 20 22 PHE HZ H 7.344 0.02 1 216 20 22 PHE C C 177.319 0.10 1 217 20 22 PHE CA C 60.367 0.10 1 218 20 22 PHE CB C 39.444 0.10 1 219 20 22 PHE N N 120.469 0.10 1 220 21 23 ASN H H 8.622 0.02 1 221 21 23 ASN HA H 4.809 0.02 1 222 21 23 ASN HB2 H 2.845 0.02 2 223 21 23 ASN HB3 H 2.928 0.02 2 224 21 23 ASN HD21 H 7.081 0.02 2 225 21 23 ASN HD22 H 7.779 0.02 2 226 21 23 ASN CA C 55.052 0.10 1 227 21 23 ASN CB C 39.072 0.10 1 228 21 23 ASN N N 118.506 0.10 1 229 22 24 GLU H H 8.431 0.02 1 230 22 24 GLU HA H 4.182 0.02 1 231 22 24 GLU HB2 H 2.096 0.02 2 232 22 24 GLU HB3 H 2.096 0.02 2 233 22 24 GLU HG2 H 2.442 0.02 2 234 22 24 GLU HG3 H 2.348 0.02 2 235 22 24 GLU CA C 58.130 0.10 1 236 22 24 GLU CB C 29.593 0.10 1 237 22 24 GLU N N 120.648 0.10 1 238 23 25 ASN H H 8.552 0.02 1 239 23 25 ASN HA H 4.912 0.02 1 240 23 25 ASN HB2 H 2.820 0.02 2 241 23 25 ASN HB3 H 2.820 0.02 2 242 23 25 ASN HD21 H 7.084 0.02 2 243 23 25 ASN HD22 H 7.772 0.02 2 244 23 25 ASN CA C 55.017 0.10 1 245 23 25 ASN CB C 38.900 0.10 1 246 23 25 ASN N N 117.913 0.10 1 247 24 26 ARG H H 8.206 0.02 1 248 24 26 ARG HA H 4.017 0.02 1 249 24 26 ARG HB2 H 1.615 0.02 2 250 24 26 ARG HB3 H 1.667 0.02 2 251 24 26 ARG HD2 H 3.052 0.02 2 252 24 26 ARG HD3 H 3.070 0.02 2 253 24 26 ARG HE H 7.233 0.02 1 254 24 26 ARG HG2 H 1.407 0.02 2 255 24 26 ARG HG3 H 1.407 0.02 2 256 24 26 ARG CA C 58.067 0.10 1 257 24 26 ARG CB C 30.038 0.10 1 258 24 26 ARG N N 121.639 0.10 1 259 25 27 TYR H H 8.100 0.02 1 260 25 27 TYR HA H 4.500 0.02 1 261 25 27 TYR HB2 H 3.000 0.02 2 262 25 27 TYR HB3 H 3.140 0.02 2 263 25 27 TYR HD1 H 7.131 0.02 3 264 25 27 TYR HD2 H 7.131 0.02 3 265 25 27 TYR HE1 H 6.818 0.02 3 266 25 27 TYR HE2 H 6.818 0.02 3 267 25 27 TYR CA C 58.904 0.10 1 268 25 27 TYR N N 119.251 0.10 1 269 26 28 LEU H H 8.098 0.02 1 270 26 28 LEU HA H 4.191 0.02 1 271 26 28 LEU HB2 H 1.617 0.02 2 272 26 28 LEU HB3 H 1.617 0.02 2 273 26 28 LEU HD1 H 0.869 0.02 2 274 26 28 LEU HD2 H 0.854 0.02 2 275 26 28 LEU HG H 1.526 0.02 1 276 26 28 LEU C C 178.702 0.10 1 277 26 28 LEU CA C 56.048 0.10 1 278 26 28 LEU N N 121.836 0.10 1 279 27 29 THR H H 8.102 0.02 1 280 27 29 THR HA H 4.172 0.02 1 281 27 29 THR HB H 4.465 0.02 1 282 27 29 THR HG2 H 1.285 0.02 1 283 27 29 THR CA C 63.414 0.10 1 284 27 29 THR CB C 69.804 0.10 1 285 27 29 THR N N 114.915 0.10 1 286 28 30 GLU H H 8.384 0.02 1 287 28 30 GLU HA H 4.109 0.02 1 288 28 30 GLU HB2 H 2.040 0.02 2 289 28 30 GLU HB3 H 2.103 0.02 2 290 28 30 GLU CB C 28.959 0.10 1 291 28 30 GLU N N 122.700 0.10 1 292 29 31 ARG H H 8.375 0.02 1 293 29 31 ARG HA H 4.090 0.02 1 294 29 31 ARG HB2 H 1.790 0.02 2 295 29 31 ARG HB3 H 1.790 0.02 2 296 29 31 ARG HD2 H 3.167 0.02 2 297 29 31 ARG HD3 H 3.134 0.02 2 298 29 31 ARG HG2 H 1.617 0.02 2 299 29 31 ARG HG3 H 1.617 0.02 2 300 29 31 ARG CA C 58.706 0.10 1 301 29 31 ARG CB C 29.967 0.10 1 302 29 31 ARG N N 119.600 0.10 1 303 30 32 ARG H H 8.045 0.02 1 304 30 32 ARG HA H 4.197 0.02 1 305 30 32 ARG HB2 H 1.739 0.02 2 306 30 32 ARG HB3 H 1.913 0.02 2 307 30 32 ARG HD2 H 3.169 0.02 2 308 30 32 ARG HD3 H 3.169 0.02 2 309 30 32 ARG HG2 H 1.621 0.02 2 310 30 32 ARG HG3 H 1.621 0.02 2 311 30 32 ARG CA C 57.991 0.10 1 312 30 32 ARG CB C 29.587 0.10 1 313 30 32 ARG N N 120.400 0.10 1 314 31 33 ARG H H 8.469 0.02 1 315 31 33 ARG HA H 3.926 0.02 1 316 31 33 ARG HB2 H 1.893 0.02 2 317 31 33 ARG HB3 H 1.952 0.02 2 318 31 33 ARG HD2 H 3.162 0.02 2 319 31 33 ARG HD3 H 3.162 0.02 2 320 31 33 ARG HG2 H 1.539 0.02 2 321 31 33 ARG C C 178.697 0.10 1 322 31 33 ARG CA C 59.694 0.10 1 323 31 33 ARG CB C 30.577 0.10 1 324 31 33 ARG N N 120.489 0.10 1 325 32 34 GLN H H 8.274 0.02 1 326 32 34 GLN HA H 4.089 0.02 1 327 32 34 GLN HB2 H 2.168 0.02 2 328 32 34 GLN HB3 H 2.168 0.02 2 329 32 34 GLN HE21 H 7.719 0.02 2 330 32 34 GLN HE22 H 6.915 0.02 2 331 32 34 GLN HG2 H 2.544 0.02 2 332 32 34 GLN HG3 H 2.423 0.02 2 333 32 34 GLN C C 178.392 0.10 1 334 32 34 GLN CA C 58.385 0.10 1 335 32 34 GLN CB C 28.407 0.10 1 336 32 34 GLN N N 119.221 0.10 1 337 33 35 GLN H H 8.167 0.02 1 338 33 35 GLN HA H 4.132 0.02 1 339 33 35 GLN HB2 H 2.179 0.02 2 340 33 35 GLN HB3 H 2.179 0.02 2 341 33 35 GLN HE21 H 7.717 0.02 2 342 33 35 GLN HE22 H 6.834 0.02 2 343 33 35 GLN HG2 H 2.508 0.02 2 344 33 35 GLN HG3 H 2.327 0.02 2 345 33 35 GLN C C 178.284 0.10 1 346 33 35 GLN CA C 58.370 0.10 1 347 33 35 GLN CB C 28.593 0.10 1 348 33 35 GLN N N 120.974 0.10 1 349 34 36 LEU H H 8.453 0.02 1 350 34 36 LEU HA H 4.072 0.02 1 351 34 36 LEU HB2 H 1.771 0.02 2 352 34 36 LEU HB3 H 1.374 0.02 2 353 34 36 LEU HD1 H 0.682 0.02 2 354 34 36 LEU HD2 H 0.630 0.02 2 355 34 36 LEU HG H 1.616 0.02 1 356 34 36 LEU C C 178.846 0.10 1 357 34 36 LEU CA C 57.130 0.10 1 358 34 36 LEU CB C 42.244 0.10 1 359 34 36 LEU N N 120.766 0.10 1 360 35 37 SER H H 8.273 0.02 1 361 35 37 SER HA H 4.168 0.02 1 362 35 37 SER HB2 H 3.955 0.02 2 363 35 37 SER HB3 H 3.908 0.02 2 364 35 37 SER C C 176.686 0.10 1 365 35 37 SER CA C 60.931 0.10 1 366 35 37 SER CB C 63.232 0.10 1 367 35 37 SER N N 114.154 0.10 1 368 36 38 SER H H 8.155 0.02 1 369 36 38 SER HA H 4.343 0.02 1 370 36 38 SER HB2 H 3.965 0.02 2 371 36 38 SER HB3 H 3.995 0.02 2 372 36 38 SER C C 176.402 0.10 1 373 36 38 SER CA C 60.478 0.10 1 374 36 38 SER CB C 63.414 0.10 1 375 36 38 SER N N 116.362 0.10 1 376 37 39 GLU H H 8.370 0.02 1 377 37 39 GLU HA H 4.159 0.02 1 378 37 39 GLU HB2 H 2.058 0.02 2 379 37 39 GLU HB3 H 2.015 0.02 2 380 37 39 GLU HG2 H 2.347 0.02 2 381 37 39 GLU HG3 H 2.188 0.02 2 382 37 39 GLU C C 177.817 0.10 1 383 37 39 GLU CA C 57.965 0.10 1 384 37 39 GLU CB C 29.471 0.10 1 385 37 39 GLU N N 121.649 0.10 1 386 38 40 LEU H H 7.896 0.02 1 387 38 40 LEU HA H 4.299 0.02 1 388 38 40 LEU HB2 H 1.691 0.02 2 389 38 40 LEU HB3 H 1.466 0.02 2 390 38 40 LEU HD1 H 0.653 0.02 2 391 38 40 LEU HD2 H 0.774 0.02 2 392 38 40 LEU HG H 1.608 0.02 1 393 38 40 LEU C C 177.993 0.10 1 394 38 40 LEU CA C 55.330 0.10 1 395 38 40 LEU CB C 42.515 0.10 1 396 38 40 LEU N N 117.573 0.10 1 397 39 41 GLY H H 7.888 0.02 1 398 39 41 GLY HA2 H 3.918 0.02 2 399 39 41 GLY HA3 H 3.918 0.02 2 400 39 41 GLY C C 174.831 0.10 1 401 39 41 GLY CA C 46.229 0.10 1 402 39 41 GLY N N 108.639 0.10 1 403 40 42 LEU H H 7.695 0.02 1 404 40 42 LEU HA H 4.429 0.02 1 405 40 42 LEU HB2 H 1.464 0.02 2 406 40 42 LEU HB3 H 1.464 0.02 2 407 40 42 LEU HD1 H 0.578 0.02 2 408 40 42 LEU HD2 H 0.685 0.02 2 409 40 42 LEU C C 177.234 0.10 1 410 40 42 LEU CA C 54.536 0.10 1 411 40 42 LEU CB C 43.214 0.10 1 412 40 42 LEU N N 119.377 0.10 1 413 41 43 ASN H H 8.942 0.02 1 414 41 43 ASN HA H 5.016 0.02 1 415 41 43 ASN HB2 H 2.885 0.02 2 416 41 43 ASN HB3 H 3.140 0.02 2 417 41 43 ASN HD21 H 7.617 0.02 2 418 41 43 ASN HD22 H 7.006 0.02 2 419 41 43 ASN C C 175.728 0.10 1 420 41 43 ASN CA C 52.413 0.10 1 421 41 43 ASN CB C 39.108 0.10 1 422 41 43 ASN N N 119.548 0.10 1 423 42 44 GLU H H 8.618 0.02 1 424 42 44 GLU HA H 3.969 0.02 1 425 42 44 GLU HB2 H 2.055 0.02 2 426 42 44 GLU HB3 H 2.055 0.02 2 427 42 44 GLU HG2 H 2.316 0.02 2 428 42 44 GLU HG3 H 2.387 0.02 2 429 42 44 GLU C C 178.211 0.10 1 430 42 44 GLU CA C 59.610 0.10 1 431 42 44 GLU CB C 29.440 0.10 1 432 42 44 GLU N N 119.116 0.10 1 433 43 45 ALA H H 8.335 0.02 1 434 43 45 ALA HA H 4.154 0.02 1 435 43 45 ALA HB H 1.473 0.02 1 436 43 45 ALA C C 180.628 0.10 1 437 43 45 ALA CA C 54.905 0.10 1 438 43 45 ALA CB C 18.242 0.10 1 439 43 45 ALA N N 122.636 0.10 1 440 44 46 GLN H H 8.417 0.02 1 441 44 46 GLN HA H 4.083 0.02 1 442 44 46 GLN HB2 H 2.258 0.02 2 443 44 46 GLN HB3 H 1.997 0.02 2 444 44 46 GLN HE21 H 6.916 0.02 2 445 44 46 GLN HE22 H 7.554 0.02 2 446 44 46 GLN HG2 H 2.565 0.02 2 447 44 46 GLN HG3 H 2.368 0.02 2 448 44 46 GLN C C 179.095 0.10 1 449 44 46 GLN CA C 57.976 0.10 1 450 44 46 GLN CB C 29.031 0.10 1 451 44 46 GLN N N 117.803 0.10 1 452 45 47 ILE H H 8.421 0.02 1 453 45 47 ILE HA H 3.798 0.02 1 454 45 47 ILE HB H 1.930 0.02 1 455 45 47 ILE HD1 H 0.722 0.02 1 456 45 47 ILE HG12 H 1.618 0.02 1 457 45 47 ILE HG13 H 0.976 0.02 1 458 45 47 ILE HG2 H 0.977 0.02 1 459 45 47 ILE C C 177.354 0.10 1 460 45 47 ILE CA C 64.342 0.10 1 461 45 47 ILE CB C 37.813 0.10 1 462 45 47 ILE N N 122.319 0.10 1 463 46 48 LYS H H 7.965 0.02 1 464 46 48 LYS HA H 4.199 0.02 1 465 46 48 LYS HB2 H 1.928 0.02 2 466 46 48 LYS HB3 H 1.928 0.02 2 467 46 48 LYS HD2 H 1.703 0.02 2 468 46 48 LYS HD3 H 1.703 0.02 2 469 46 48 LYS HE2 H 2.956 0.02 2 470 46 48 LYS HE3 H 2.956 0.02 2 471 46 48 LYS HG2 H 1.401 0.02 2 472 46 48 LYS HG3 H 1.611 0.02 2 473 46 48 LYS C C 179.230 0.10 1 474 46 48 LYS CA C 59.514 0.10 1 475 46 48 LYS CB C 32.543 0.10 1 476 46 48 LYS N N 120.678 0.10 1 477 47 49 ILE H H 7.629 0.02 1 478 47 49 ILE HA H 3.887 0.02 1 479 47 49 ILE HB H 1.928 0.02 1 480 47 49 ILE HD1 H 0.874 0.02 1 481 47 49 ILE HG12 H 1.249 0.02 1 482 47 49 ILE HG13 H 1.636 0.02 1 483 47 49 ILE HG2 H 0.918 0.02 1 484 47 49 ILE C C 177.621 0.10 1 485 47 49 ILE CA C 63.685 0.10 1 486 47 49 ILE CB C 38.250 0.10 1 487 47 49 ILE N N 119.532 0.10 1 488 48 50 TRP H H 8.317 0.02 1 489 48 50 TRP HA H 4.258 0.02 1 490 48 50 TRP HB2 H 3.357 0.02 2 491 48 50 TRP HB3 H 3.205 0.02 2 492 48 50 TRP HD1 H 6.897 0.02 1 493 48 50 TRP HE1 H 10.087 0.02 1 494 48 50 TRP HE3 H 7.162 0.02 1 495 48 50 TRP HH2 H 7.046 0.02 1 496 48 50 TRP HZ2 H 7.347 0.02 1 497 48 50 TRP HZ3 H 6.813 0.02 1 498 48 50 TRP C C 178.668 0.10 1 499 48 50 TRP CA C 60.559 0.10 1 500 48 50 TRP CB C 29.274 0.10 1 501 48 50 TRP N N 122.900 0.10 1 502 49 51 PHE H H 8.507 0.02 1 503 49 51 PHE HA H 4.258 0.02 1 504 49 51 PHE HB2 H 3.219 0.02 2 505 49 51 PHE HB3 H 3.169 0.02 2 506 49 51 PHE HD1 H 7.421 0.02 3 507 49 51 PHE HD2 H 7.421 0.02 3 508 49 51 PHE HE1 H 7.342 0.02 3 509 49 51 PHE HE2 H 7.342 0.02 3 510 49 51 PHE HZ H 7.255 0.02 1 511 49 51 PHE C C 177.625 0.10 1 512 49 51 PHE CA C 60.586 0.10 1 513 49 51 PHE CB C 39.435 0.10 1 514 49 51 PHE N N 117.838 0.10 1 515 50 52 GLN H H 8.188 0.02 1 516 50 52 GLN HA H 4.089 0.02 1 517 50 52 GLN HB2 H 2.202 0.02 2 518 50 52 GLN HB3 H 2.146 0.02 2 519 50 52 GLN HE21 H 7.007 0.02 2 520 50 52 GLN HE22 H 7.658 0.02 2 521 50 52 GLN HG2 H 2.431 0.02 2 522 50 52 GLN HG3 H 2.500 0.02 2 523 50 52 GLN C C 177.599 0.10 1 524 50 52 GLN CA C 57.855 0.10 1 525 50 52 GLN CB C 28.817 0.10 1 526 50 52 GLN N N 120.112 0.10 1 527 51 53 ASN H H 8.686 0.02 1 528 51 53 ASN HA H 4.845 0.02 1 529 51 53 ASN HB2 H 2.764 0.02 2 530 51 53 ASN HB3 H 2.764 0.02 2 531 51 53 ASN HD21 H 7.021 0.02 2 532 51 53 ASN HD22 H 7.675 0.02 2 533 51 53 ASN C C 176.434 0.10 1 534 51 53 ASN CA C 54.599 0.10 1 535 51 53 ASN CB C 38.668 0.10 1 536 51 53 ASN N N 118.685 0.10 1 537 52 54 LYS H H 7.978 0.02 1 538 52 54 LYS HA H 4.037 0.02 1 539 52 54 LYS HB2 H 1.650 0.02 2 540 52 54 LYS HB3 H 1.497 0.02 2 541 52 54 LYS HD2 H 1.404 0.02 2 542 52 54 LYS HD3 H 1.404 0.02 2 543 52 54 LYS HE2 H 2.768 0.02 2 544 52 54 LYS HE3 H 2.704 0.02 2 545 52 54 LYS HG2 H 1.120 0.02 2 546 52 54 LYS HG3 H 1.120 0.02 2 547 52 54 LYS C C 177.610 0.10 1 548 52 54 LYS CA C 57.130 0.10 1 549 52 54 LYS CB C 32.356 0.10 1 550 52 54 LYS N N 120.948 0.10 1 551 53 55 ARG H H 8.063 0.02 1 552 53 55 ARG HA H 4.183 0.02 1 553 53 55 ARG HB2 H 1.766 0.02 2 554 53 55 ARG HB3 H 1.833 0.02 2 555 53 55 ARG HD2 H 3.132 0.02 2 556 53 55 ARG HD3 H 3.132 0.02 2 557 53 55 ARG HE H 7.288 0.02 1 558 53 55 ARG HG2 H 1.680 0.02 2 559 53 55 ARG HG3 H 1.574 0.02 2 560 53 55 ARG C C 176.790 0.10 1 561 53 55 ARG CA C 56.782 0.10 1 562 53 55 ARG CB C 30.594 0.10 1 563 53 55 ARG N N 120.362 0.10 1 564 54 56 ALA H H 8.073 0.02 1 565 54 56 ALA HA H 4.234 0.02 1 566 54 56 ALA HB H 1.407 0.02 1 567 54 56 ALA C C 178.063 0.10 1 568 54 56 ALA CA C 52.841 0.10 1 569 54 56 ALA CB C 19.189 0.10 1 570 54 56 ALA N N 123.975 0.10 1 571 55 57 LYS H H 8.195 0.02 1 572 55 57 LYS HA H 4.258 0.02 1 573 55 57 LYS HB2 H 1.834 0.02 2 574 55 57 LYS HB3 H 1.755 0.02 2 575 55 57 LYS HD2 H 1.673 0.02 2 576 55 57 LYS HD3 H 1.673 0.02 2 577 55 57 LYS HE2 H 2.986 0.02 2 578 55 57 LYS HE3 H 2.986 0.02 2 579 55 57 LYS HG2 H 1.410 0.02 2 580 55 57 LYS HG3 H 1.482 0.02 2 581 55 57 LYS C C 176.900 0.10 1 582 55 57 LYS CA C 56.409 0.10 1 583 55 57 LYS CB C 32.883 0.10 1 584 55 57 LYS N N 120.409 0.10 1 585 56 58 ILE H H 8.147 0.02 1 586 56 58 ILE HA H 4.097 0.02 1 587 56 58 ILE HB H 1.840 0.02 1 588 56 58 ILE HD1 H 0.860 0.02 1 589 56 58 ILE HG12 H 1.506 0.02 1 590 56 58 ILE HG13 H 1.203 0.02 1 591 56 58 ILE HG2 H 0.901 0.02 1 592 56 58 ILE C C 176.348 0.10 1 593 56 58 ILE CA C 61.153 0.10 1 594 56 58 ILE CB C 38.660 0.10 1 595 56 58 ILE N N 122.618 0.10 1 596 57 59 LYS H H 8.526 0.02 1 597 57 59 LYS HA H 4.323 0.02 1 598 57 59 LYS HB2 H 1.836 0.02 2 599 57 59 LYS HB3 H 1.774 0.02 2 600 57 59 LYS HE2 H 3.004 0.02 2 601 57 59 LYS HE3 H 3.004 0.02 2 602 57 59 LYS HG2 H 1.468 0.02 2 603 57 59 LYS HG3 H 1.421 0.02 2 604 57 59 LYS C C 176.420 0.10 1 605 57 59 LYS CA C 56.347 0.10 1 606 57 59 LYS CB C 33.234 0.10 1 607 57 59 LYS N N 126.915 0.10 1 608 58 60 LYS H H 8.601 0.02 1 609 58 60 LYS HA H 4.323 0.02 1 610 58 60 LYS HB2 H 1.889 0.02 2 611 58 60 LYS HB3 H 1.782 0.02 2 612 58 60 LYS HD2 H 1.697 0.02 2 613 58 60 LYS HD3 H 1.697 0.02 2 614 58 60 LYS HE2 H 3.005 0.02 2 615 58 60 LYS HE3 H 3.005 0.02 2 616 58 60 LYS HG2 H 1.473 0.02 2 617 58 60 LYS HG3 H 1.473 0.02 2 618 58 60 LYS C C 176.023 0.10 1 619 58 60 LYS CA C 56.501 0.10 1 620 58 60 LYS CB C 33.219 0.10 1 621 58 60 LYS N N 124.999 0.10 1 622 59 61 SER H H 8.153 0.02 1 623 59 61 SER HA H 4.261 0.02 1 624 59 61 SER HB2 H 3.860 0.02 2 625 59 61 SER HB3 H 3.860 0.02 2 626 59 61 SER C C 178.833 0.10 1 627 59 61 SER CA C 60.043 0.10 1 628 59 61 SER CB C 64.696 0.10 1 629 59 61 SER N N 123.497 0.10 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D HNHA' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'SEGMENTATION POLARITY HOMEOBOX PROTEIN ENGRAILED' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 ASP H 2 ASP HA 7.6 . . 0.5 2 3JHNHA 3 GLU H 3 GLU HA 6.2 . . 0.5 3 3JHNHA 4 LYS H 4 LYS HA 7.8 . . 0.5 4 3JHNHA 5 ARG H 5 ARG HA 7.3 . . 0.5 5 3JHNHA 7 ARG H 7 ARG HA 6.8 . . 0.5 6 3JHNHA 8 THR H 8 THR HA 8.2 . . 0.5 7 3JHNHA 9 ALA H 9 ALA HA 6.8 . . 0.5 8 3JHNHA 10 PHE H 10 PHE HA 6.8 . . 0.5 9 3JHNHA 11 SER H 11 SER HA 6.8 . . 0.5 10 3JHNHA 12 SER H 12 SER HA 4.0 . . 0.5 11 3JHNHA 13 GLU H 13 GLU HA 5.0 . . 0.5 12 3JHNHA 14 GLN H 14 GLN HA 5.8 . . 0.5 13 3JHNHA 15 LEU H 15 LEU HA 5.1 . . 0.5 14 3JHNHA 16 ALA H 16 ALA HA 4.8 . . 0.5 15 3JHNHA 17 ARG H 17 ARG HA 5.8 . . 0.5 16 3JHNHA 19 LYS H 19 LYS HA 4.9 . . 0.5 17 3JHNHA 20 ARG H 20 ARG HA 5.6 . . 0.5 18 3JHNHA 22 PHE H 22 PHE HA 5.7 . . 0.5 19 3JHNHA 23 ASN H 23 ASN HA 6.0 . . 0.5 20 3JHNHA 25 ASN H 25 ASN HA 6.1 . . 0.5 21 3JHNHA 26 ARG H 26 ARG HA 6.2 . . 0.5 22 3JHNHA 27 TYR H 27 TYR HA 6.2 . . 0.5 23 3JHNHA 28 LEU H 28 LEU HA 6.7 . . 0.5 24 3JHNHA 29 THR H 29 THR HA 6.4 . . 0.5 25 3JHNHA 34 GLN H 34 GLN HA 5.4 . . 0.5 26 3JHNHA 35 GLN H 35 GLN HA 5.9 . . 0.5 27 3JHNHA 37 SER H 37 SER HA 5.2 . . 0.5 28 3JHNHA 38 SER H 38 SER HA 6.2 . . 0.5 29 3JHNHA 39 GLU H 39 GLU HA 7.0 . . 0.5 30 3JHNHA 40 LEU H 40 LEU HA 7.3 . . 0.5 31 3JHNHA 41 GLY H 41 GLY HA 7.8 . . 0.5 32 3JHNHA 42 LEU H 42 LEU HA 7.1 . . 0.5 33 3JHNHA 43 ASN H 43 ASN HA 8.5 . . 0.5 34 3JHNHA 44 GLU H 44 GLU HA 3.3 . . 0.5 35 3JHNHA 45 ALA H 45 ALA HA 5.2 . . 0.5 36 3JHNHA 46 GLN H 46 GLN HA 5.7 . . 0.5 37 3JHNHA 47 ILE H 47 ILE HA 5.4 . . 0.5 38 3JHNHA 48 LYS H 48 LYS HA 4.7 . . 0.5 39 3JHNHA 49 ILE H 49 ILE HA 6.2 . . 0.5 40 3JHNHA 50 TRP H 50 TRP HA 4.3 . . 0.5 41 3JHNHA 51 PHE H 51 PHE HA 5.7 . . 0.5 42 3JHNHA 52 GLN H 52 GLN HA 6.4 . . 0.5 43 3JHNHA 53 ASN H 53 ASN HA 6.5 . . 0.5 44 3JHNHA 54 LYS H 54 LYS HA 6.8 . . 0.5 45 3JHNHA 55 ARG H 55 ARG HA 6.7 . . 0.5 46 3JHNHA 56 ALA H 56 ALA HA 5.9 . . 0.5 47 3JHNHA 57 LYS H 57 LYS HA 7.9 . . 0.5 48 3JHNHA 58 ILE H 58 ILE HA 8.5 . . 0.5 49 3JHNHA 59 LYS H 59 LYS HA 7.5 . . 0.5 50 3JHNHA 60 LYS H 60 LYS HA 7.6 . . 0.5 51 3JHNHA 61 SER H 61 SER HA 8.5 . . 0.5 stop_ save_