data_15536 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Engrailed homeodomain WT ; _BMRB_accession_number 15536 _BMRB_flat_file_name bmr15536.str _Entry_type original _Submission_date 2007-10-24 _Accession_date 2007-10-24 _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. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 417 "13C chemical shifts" 199 "15N chemical shifts" 69 "coupling constants" 45 "order parameters" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-29 update BMRB 'values for Atom_ID, Atom_type, and Isotope added to order parameter save frame' 2010-05-26 update BMRB 'update entity name' 2009-02-05 update BMRB 'correct residue number in S2 table' 2008-07-07 update BMRB 'complete entry citation' 2008-02-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Comparison of multiple crystal structures with NMR data for engrailed homeodomain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18274703 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Religa Tomasz L. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 40 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 189 _Page_last 202 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name EnHD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label EnHD $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EnHD _Molecular_mass 7470.631 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; MDEKRPRTAFSSEQLARLKR EFNENRYLTERRRQQLSSEL GLNEAQIKIWFQNKRAKIKK S ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 MET 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 LEU 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 15520 SEGMENTATION_POLARITY_HOMEOBOX_PROTEIN_ENGRAILED 98.36 61 98.33 98.33 6.07e-32 PDB 1DU0 "Engrailed Homeodomain Q50a Variant Dna Complex" 93.44 57 98.25 98.25 1.41e-29 PDB 1ENH "Structural Studies Of The Engrailed Homeodomain" 88.52 54 100.00 100.00 1.65e-28 PDB 1HDD "Crystal Structure Of An Engrailed Homeodomain-Dna Complex At 2.8 Angstroms Resolution: A Framework For Understanding Homeodomai" 100.00 61 100.00 100.00 8.33e-34 PDB 1P7I "Crystal Structure Of Engrailed Homeodomain Mutant K52a" 96.72 59 98.31 98.31 5.91e-31 PDB 1P7J "Crystal Structure Of Engrailed Homeodomain Mutant K52e" 96.72 59 98.31 100.00 5.36e-31 PDB 2JWT "Solution Structure Of Engrailed Homeodomain Wt" 100.00 61 100.00 100.00 8.33e-34 PDB 2P81 "Engrailed Homeodomain Helix-Turn-Helix Motif" 70.49 44 100.00 100.00 4.76e-20 PDB 3HDD "Engrailed Homeodomain Dna Complex" 96.72 60 100.00 100.00 1.03e-31 DBJ BAN82729 "Engrailed [Drosophila melanogaster]" 98.36 547 100.00 100.00 5.08e-32 DBJ BAN82730 "engrailed [Drosophila melanogaster]" 98.36 552 100.00 100.00 4.64e-32 DBJ BAN82731 "engrailed [Drosophila melanogaster]" 98.36 552 100.00 100.00 5.08e-32 EMBL CAA25906 "put. 48A homeo-box [Drosophila melanogaster]" 96.72 60 98.31 100.00 3.92e-31 EMBL CAA28436 "en-gene product [Drosophila virilis]" 98.36 584 100.00 100.00 4.53e-32 GB AAA65478 "engrailed protein [Drosophila melanogaster]" 98.36 552 100.00 100.00 4.78e-32 GB AAF58639 "engrailed, isoform A [Drosophila melanogaster]" 98.36 552 100.00 100.00 4.37e-32 GB AAL39593 "LD16125p [Drosophila melanogaster]" 98.36 552 100.00 100.00 4.37e-32 GB AAM68711 "engrailed, isoform B [Drosophila melanogaster]" 98.36 552 100.00 100.00 4.37e-32 GB ACL84189 "en-PA, partial [synthetic construct]" 98.36 552 100.00 100.00 4.37e-32 PRF 1102248B "homeo box gene 48A" 98.36 74 98.33 100.00 4.84e-32 REF NP_523700 "engrailed, isoform A [Drosophila melanogaster]" 98.36 552 100.00 100.00 4.37e-32 REF NP_725059 "engrailed, isoform B [Drosophila melanogaster]" 98.36 552 100.00 100.00 4.37e-32 REF XP_001360552 "en [Drosophila pseudoobscura pseudoobscura]" 98.36 576 98.33 98.33 1.60e-31 REF XP_001958778 "GF12393 [Drosophila ananassae]" 98.36 562 100.00 100.00 3.93e-32 REF XP_001976053 "GG22644 [Drosophila erecta]" 98.36 553 100.00 100.00 4.68e-32 SP P02836 "RecName: Full=Segmentation polarity homeobox protein engrailed" 98.36 552 100.00 100.00 4.37e-32 SP P09145 "RecName: Full=Segmentation polarity homeobox protein engrailed" 98.36 584 100.00 100.00 4.53e-32 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 $entity '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_name $entity 'recombinant technology' . Escherichia coli C41 pSEA100 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_U-15N _Saveframe_category sample _Sample_type solution _Details '500uM engrailed, 50mM d-acetate, 100 mM NaCl, pH 5.7, 93%H2O / 7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM [U-15N] 'd-sodium acetate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_U-D13C15N _Saveframe_category sample _Sample_type solution _Details '500uM engrailed, 50mM d-acetate, 100 mM NaCl, pH 5.7, 93%H2O / 7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-13C; U-15N; ~70%-2H]' 'd-sodium acetate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Tensor _Saveframe_category software _Name Tensor _Version 2 loop_ _Vendor _Address _Electronic_address 'Dosset, P.; Hus, J-C; Blackledge, M.; Marion' . . stop_ loop_ _Task 'backbone dynamics data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX500 _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $U-15N save_ save_3D_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $U-15N save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $U-D13C15N save_ save_Sidechain_relaxation_experiments_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'Sidechain relaxation experiments' _Sample_label $U-D13C15N save_ save_Backbone_relaxation_experiments_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'Backbone relaxation experiments' _Sample_label $U-D13C15N save_ ####################### # Sample conditions # ####################### save_278K _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 145 . mM pH 5.7 . pH pressure 1 . atm temperature 278 . K stop_ save_ save_298K _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 145 . mM pH 5.7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $U-15N $U-D13C15N stop_ _Sample_conditions_label $278K _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name EnHD _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 4.152 0.02 1 2 -1 1 MET HB2 H 2.176 0.02 2 3 -1 1 MET HB3 H 2.176 0.02 2 4 -1 1 MET HG2 H 2.632 0.02 2 5 -1 1 MET HG3 H 2.587 0.02 2 6 0 2 ASP H H 8.953 0.02 1 7 0 2 ASP HA H 4.657 0.02 1 8 0 2 ASP HB2 H 2.759 0.02 2 9 0 2 ASP HB3 H 2.610 0.02 2 10 0 2 ASP CB C 40.999 0.10 1 11 0 2 ASP N N 123.847 0.10 1 12 1 3 GLU H H 8.780 0.02 1 13 1 3 GLU HA H 4.253 0.02 1 14 1 3 GLU HB2 H 1.949 0.02 2 15 1 3 GLU HB3 H 2.057 0.02 2 16 1 3 GLU HG2 H 2.317 0.02 2 17 1 3 GLU HG3 H 2.317 0.02 2 18 1 3 GLU C C 176.839 0.10 1 19 1 3 GLU CA C 56.847 0.10 1 20 1 3 GLU CB C 29.872 0.10 1 21 1 3 GLU N N 122.811 0.10 1 22 2 4 LYS H H 8.607 0.02 1 23 2 4 LYS HA H 4.299 0.02 1 24 2 4 LYS HB2 H 1.808 0.02 2 25 2 4 LYS HB3 H 1.808 0.02 2 26 2 4 LYS HD2 H 1.699 0.02 2 27 2 4 LYS HD3 H 1.699 0.02 2 28 2 4 LYS HE2 H 3.010 0.02 2 29 2 4 LYS HE3 H 3.010 0.02 2 30 2 4 LYS HG2 H 1.470 0.02 2 31 2 4 LYS HG3 H 1.404 0.02 2 32 2 4 LYS C C 176.829 0.10 1 33 2 4 LYS CA C 56.424 0.10 1 34 2 4 LYS CB C 32.446 0.10 1 35 2 4 LYS N N 122.714 0.10 1 36 3 5 ARG H H 8.396 0.02 1 37 3 5 ARG HA H 4.634 0.02 1 38 3 5 ARG HB2 H 1.835 0.02 2 39 3 5 ARG HB3 H 1.731 0.02 2 40 3 5 ARG HD2 H 3.218 0.02 2 41 3 5 ARG HD3 H 3.218 0.02 2 42 3 5 ARG HG2 H 1.669 0.02 2 43 3 5 ARG HG3 H 1.669 0.02 2 44 3 5 ARG N N 123.399 0.10 1 45 4 6 PRO HA H 4.445 0.02 1 46 4 6 PRO HB2 H 2.315 0.02 2 47 4 6 PRO HB3 H 1.898 0.02 2 48 4 6 PRO HD2 H 3.812 0.02 2 49 4 6 PRO HD3 H 3.631 0.02 2 50 4 6 PRO HG2 H 2.017 0.02 2 51 4 6 PRO HG3 H 2.017 0.02 2 52 4 6 PRO C C 177.222 0.10 1 53 4 6 PRO CA C 63.085 0.10 1 54 4 6 PRO CB C 32.048 0.10 1 55 4 6 PRO CD C 50.712 0.10 1 56 5 7 ARG H H 8.700 0.02 1 57 5 7 ARG HA H 4.361 0.02 1 58 5 7 ARG HB2 H 1.891 0.02 2 59 5 7 ARG HB3 H 1.799 0.02 2 60 5 7 ARG HD2 H 3.228 0.02 2 61 5 7 ARG HD3 H 3.228 0.02 2 62 5 7 ARG HE H 7.293 0.02 1 63 5 7 ARG HG2 H 1.711 0.02 2 64 5 7 ARG HG3 H 1.655 0.02 2 65 5 7 ARG C C 176.946 0.10 1 66 5 7 ARG CA C 56.316 0.10 1 67 5 7 ARG CB C 30.638 0.10 1 68 5 7 ARG N N 122.303 0.10 1 69 6 8 THR H H 8.310 0.02 1 70 6 8 THR HA H 4.263 0.02 1 71 6 8 THR HB H 4.105 0.02 1 72 6 8 THR HG2 H 1.140 0.02 2 73 6 8 THR C C 174.078 0.10 1 74 6 8 THR CA C 61.801 0.10 1 75 6 8 THR CB C 70.133 0.10 1 76 6 8 THR CG2 C 21.720 0.10 1 77 6 8 THR N N 116.133 0.10 1 78 7 9 ALA H H 8.347 0.02 1 79 7 9 ALA HA H 4.303 0.02 1 80 7 9 ALA HB H 1.276 0.02 2 81 7 9 ALA C C 177.528 0.10 1 82 7 9 ALA CA C 52.109 0.10 1 83 7 9 ALA CB C 19.494 0.10 1 84 7 9 ALA N N 127.319 0.10 1 85 8 10 PHE H H 8.251 0.02 1 86 8 10 PHE HA H 5.004 0.02 1 87 8 10 PHE HB2 H 2.853 0.02 2 88 8 10 PHE HB3 H 3.198 0.02 2 89 8 10 PHE HD1 H 7.038 0.02 3 90 8 10 PHE HD2 H 7.038 0.02 3 91 8 10 PHE HE1 H 7.165 0.02 3 92 8 10 PHE HE2 H 7.165 0.02 3 93 8 10 PHE HZ H 7.257 0.02 1 94 8 10 PHE C C 176.686 0.10 1 95 8 10 PHE CA C 55.506 0.10 1 96 8 10 PHE CB C 39.870 0.10 1 97 8 10 PHE N N 119.722 0.10 1 98 9 11 SER H H 9.349 0.02 1 99 9 11 SER HA H 4.630 0.02 1 100 9 11 SER HB2 H 4.504 0.02 2 101 9 11 SER HB3 H 3.990 0.02 2 102 9 11 SER C C 175.438 0.10 1 103 9 11 SER CA C 56.991 0.10 1 104 9 11 SER CB C 65.848 0.10 1 105 9 11 SER N N 119.199 0.10 1 106 10 12 SER H H 9.343 0.02 1 107 10 12 SER HB2 H 4.178 0.02 2 108 10 12 SER HB3 H 3.969 0.02 2 109 10 12 SER C C 178.098 0.10 1 110 10 12 SER CB C 62.481 0.10 1 111 10 12 SER N N 117.192 0.10 1 112 11 13 GLU H H 8.843 0.02 1 113 11 13 GLU HA H 4.151 0.02 1 114 11 13 GLU HB2 H 2.074 0.02 2 115 11 13 GLU HB3 H 1.936 0.02 2 116 11 13 GLU HG2 H 2.387 0.02 2 117 11 13 GLU HG3 H 2.321 0.02 2 118 11 13 GLU C C 180.063 0.10 1 119 11 13 GLU CA C 59.953 0.10 1 120 11 13 GLU CB C 28.873 0.10 1 121 11 13 GLU N N 122.296 0.10 1 122 12 14 GLN H H 7.960 0.02 1 123 12 14 GLN HA H 3.809 0.02 1 124 12 14 GLN HB2 H 2.604 0.02 2 125 12 14 GLN HB3 H 2.656 0.02 2 126 12 14 GLN HE21 H 6.902 0.02 2 127 12 14 GLN HE22 H 7.618 0.02 2 128 12 14 GLN HG2 H 2.304 0.02 2 129 12 14 GLN HG3 H 1.457 0.02 2 130 12 14 GLN C C 178.150 0.10 1 131 12 14 GLN CA C 59.172 0.10 1 132 12 14 GLN CB C 27.717 0.10 1 133 12 14 GLN N N 120.394 0.10 1 134 12 14 GLN NE2 N 111.409 0.10 1 135 13 15 LEU H H 8.503 0.02 1 136 13 15 LEU HA H 3.653 0.02 1 137 13 15 LEU HB2 H 1.572 0.02 2 138 13 15 LEU HB3 H 1.736 0.02 2 139 13 15 LEU HD1 H 0.976 0.02 2 140 13 15 LEU HD2 H 0.940 0.02 2 141 13 15 LEU HG H 1.648 0.02 1 142 13 15 LEU C C 178.803 0.10 1 143 13 15 LEU CA C 57.961 0.10 1 144 13 15 LEU CB C 41.647 0.10 1 145 13 15 LEU CD1 C 24.701 0.10 1 146 13 15 LEU CD2 C 24.259 0.10 1 147 13 15 LEU N N 118.026 0.10 1 148 14 16 ALA H H 8.123 0.02 1 149 14 16 ALA HA H 4.047 0.02 1 150 14 16 ALA HB H 1.481 0.02 2 151 14 16 ALA C C 181.443 0.10 1 152 14 16 ALA CA C 55.395 0.10 1 153 14 16 ALA CB C 17.880 0.10 1 154 14 16 ALA N N 120.182 0.10 1 155 15 17 ARG H H 7.604 0.02 1 156 15 17 ARG HA H 4.134 0.02 1 157 15 17 ARG HB2 H 1.927 0.02 2 158 15 17 ARG HB3 H 1.927 0.02 2 159 15 17 ARG HD2 H 3.252 0.02 2 160 15 17 ARG HD3 H 3.252 0.02 2 161 15 17 ARG C C 179.008 0.10 1 162 15 17 ARG CA C 57.875 0.10 1 163 15 17 ARG CB C 28.601 0.10 1 164 15 17 ARG N N 118.428 0.10 1 165 16 18 LEU H H 8.219 0.02 1 166 16 18 LEU HA H 3.623 0.02 1 167 16 18 LEU HB2 H 0.754 0.02 2 168 16 18 LEU HB3 H 0.754 0.02 2 169 16 18 LEU HD1 H -0.479 0.02 2 170 16 18 LEU HD2 H 0.480 0.02 2 171 16 18 LEU HG H 1.217 0.02 1 172 16 18 LEU C C 178.355 0.10 1 173 16 18 LEU CA C 58.483 0.10 1 174 16 18 LEU CB C 38.174 0.10 1 175 16 18 LEU CD1 C 24.576 0.10 1 176 16 18 LEU CD2 C 22.721 0.10 1 177 16 18 LEU N N 121.555 0.10 1 178 17 19 LYS H H 8.317 0.02 1 179 17 19 LYS HA H 4.004 0.02 1 180 17 19 LYS HB2 H 1.892 0.02 2 181 17 19 LYS HB3 H 1.800 0.02 2 182 17 19 LYS HD2 H 1.951 0.02 2 183 17 19 LYS HD3 H 1.951 0.02 2 184 17 19 LYS HE2 H 2.934 0.02 2 185 17 19 LYS HE3 H 2.934 0.02 2 186 17 19 LYS HG2 H 1.464 0.02 2 187 17 19 LYS HG3 H 1.464 0.02 2 188 17 19 LYS C C 179.506 0.10 1 189 17 19 LYS CA C 60.675 0.10 1 190 17 19 LYS CB C 32.423 0.10 1 191 17 19 LYS N N 117.890 0.10 1 192 18 20 ARG H H 7.686 0.02 1 193 18 20 ARG HA H 4.146 0.02 1 194 18 20 ARG HB2 H 2.025 0.02 2 195 18 20 ARG HB3 H 1.872 0.02 2 196 18 20 ARG HD2 H 3.241 0.02 2 197 18 20 ARG HD3 H 3.241 0.02 2 198 18 20 ARG HE H 7.422 0.02 1 199 18 20 ARG HG2 H 1.647 0.02 2 200 18 20 ARG HG3 H 1.647 0.02 2 201 18 20 ARG C C 179.821 0.10 1 202 18 20 ARG CA C 59.912 0.10 1 203 18 20 ARG CB C 30.023 0.10 1 204 18 20 ARG N N 119.470 0.10 1 205 19 21 GLU H H 8.378 0.02 1 206 19 21 GLU HA H 4.065 0.02 1 207 19 21 GLU HB2 H 2.321 0.02 2 208 19 21 GLU HB3 H 2.398 0.02 2 209 19 21 GLU HG2 H 2.574 0.02 2 210 19 21 GLU HG3 H 2.574 0.02 2 211 19 21 GLU C C 179.124 0.10 1 212 19 21 GLU CA C 59.201 0.10 1 213 19 21 GLU CB C 28.273 0.10 1 214 19 21 GLU N N 119.660 0.10 1 215 20 22 PHE H H 8.982 0.02 1 216 20 22 PHE HA H 4.367 0.02 1 217 20 22 PHE HB2 H 3.134 0.02 2 218 20 22 PHE HB3 H 2.993 0.02 2 219 20 22 PHE HD1 H 6.936 0.02 3 220 20 22 PHE HD2 H 6.936 0.02 3 221 20 22 PHE HE1 H 7.215 0.02 3 222 20 22 PHE HE2 H 7.215 0.02 3 223 20 22 PHE HZ H 6.819 0.02 1 224 20 22 PHE C C 176.515 0.10 1 225 20 22 PHE CA C 60.961 0.10 1 226 20 22 PHE CB C 39.299 0.10 1 227 20 22 PHE N N 121.715 0.10 1 228 21 23 ASN H H 7.918 0.02 1 229 21 23 ASN HA H 4.409 0.02 1 230 21 23 ASN HB2 H 2.961 0.02 2 231 21 23 ASN HB3 H 2.918 0.02 2 232 21 23 ASN HD21 H 7.016 0.02 2 233 21 23 ASN HD22 H 7.799 0.02 2 234 21 23 ASN C C 177.312 0.10 1 235 21 23 ASN CA C 55.293 0.10 1 236 21 23 ASN CB C 38.419 0.10 1 237 21 23 ASN N N 114.382 0.10 1 238 21 23 ASN ND2 N 113.085 0.10 1 239 22 24 GLU H H 7.652 0.02 1 240 22 24 GLU HA H 4.196 0.02 1 241 22 24 GLU HB2 H 2.184 0.02 2 242 22 24 GLU HB3 H 2.184 0.02 2 243 22 24 GLU HG2 H 2.516 0.02 2 244 22 24 GLU HG3 H 2.373 0.02 2 245 22 24 GLU C C 177.269 0.10 1 246 22 24 GLU CA C 58.256 0.10 1 247 22 24 GLU CB C 29.707 0.10 1 248 22 24 GLU N N 119.042 0.10 1 249 23 25 ASN H H 8.268 0.02 1 250 23 25 ASN HA H 4.675 0.02 1 251 23 25 ASN HB2 H 2.943 0.02 2 252 23 25 ASN HB3 H 2.876 0.02 2 253 23 25 ASN HD21 H 7.977 0.02 2 254 23 25 ASN HD22 H 7.090 0.02 2 255 23 25 ASN C C 173.730 0.10 1 256 23 25 ASN CA C 53.434 0.10 1 257 23 25 ASN CB C 40.287 0.10 1 258 23 25 ASN N N 117.173 0.10 1 259 23 25 ASN ND2 N 113.662 0.10 1 260 24 26 ARG H H 8.425 0.02 1 261 24 26 ARG HA H 3.679 0.02 1 262 24 26 ARG HB2 H 1.389 0.02 2 263 24 26 ARG HB3 H 1.147 0.02 2 264 24 26 ARG HD2 H 2.871 0.02 2 265 24 26 ARG HD3 H 3.013 0.02 2 266 24 26 ARG HE H 7.240 0.02 1 267 24 26 ARG HG2 H 1.262 0.02 2 268 24 26 ARG HG3 H 0.828 0.02 2 269 24 26 ARG C C 174.819 0.10 1 270 24 26 ARG CA C 57.239 0.10 1 271 24 26 ARG CB C 30.098 0.10 1 272 24 26 ARG N N 122.594 0.10 1 273 25 27 TYR H H 7.941 0.02 1 274 25 27 TYR HA H 4.667 0.02 1 275 25 27 TYR HB2 H 2.941 0.02 2 276 25 27 TYR HB3 H 2.740 0.02 2 277 25 27 TYR HD1 H 7.171 0.02 3 278 25 27 TYR HD2 H 7.171 0.02 3 279 25 27 TYR HE1 H 6.811 0.02 3 280 25 27 TYR HE2 H 6.811 0.02 3 281 25 27 TYR C C 175.555 0.10 1 282 25 27 TYR CA C 56.764 0.10 1 283 25 27 TYR CB C 40.449 0.10 1 284 25 27 TYR N N 115.608 0.10 1 285 26 28 LEU H H 8.538 0.02 1 286 26 28 LEU HA H 4.504 0.02 1 287 26 28 LEU HB2 H 1.391 0.02 2 288 26 28 LEU HB3 H 1.276 0.02 2 289 26 28 LEU HD1 H 0.291 0.02 2 290 26 28 LEU HD2 H 0.438 0.02 2 291 26 28 LEU HG H 0.798 0.02 1 292 26 28 LEU C C 178.129 0.10 1 293 26 28 LEU CA C 53.490 0.10 1 294 26 28 LEU CB C 43.472 0.10 1 295 26 28 LEU CD1 C 26.012 0.10 1 296 26 28 LEU CD2 C 24.066 0.10 1 297 26 28 LEU N N 123.054 0.10 1 298 27 29 THR H H 7.590 0.02 1 299 27 29 THR HA H 4.426 0.02 1 300 27 29 THR HB H 4.684 0.02 1 301 27 29 THR HG2 H 1.354 0.02 2 302 27 29 THR C C 175.241 0.10 1 303 27 29 THR CA C 60.564 0.10 1 304 27 29 THR CB C 71.300 0.10 1 305 27 29 THR CG2 C 22.175 0.10 1 306 27 29 THR N N 113.126 0.10 1 307 28 30 GLU H H 9.029 0.02 1 308 28 30 GLU HA H 3.933 0.02 1 309 28 30 GLU HB2 H 2.015 0.02 2 310 28 30 GLU HB3 H 2.127 0.02 2 311 28 30 GLU HG2 H 2.329 0.02 2 312 28 30 GLU HG3 H 2.329 0.02 2 313 28 30 GLU C C 178.818 0.10 1 314 28 30 GLU CA C 59.879 0.10 1 315 28 30 GLU CB C 28.336 0.10 1 316 28 30 GLU N N 122.414 0.10 1 317 29 31 ARG H H 8.527 0.02 1 318 29 31 ARG HA H 4.094 0.02 1 319 29 31 ARG HB2 H 1.877 0.02 2 320 29 31 ARG HB3 H 1.721 0.02 2 321 29 31 ARG HD2 H 3.227 0.02 2 322 29 31 ARG HD3 H 3.227 0.02 2 323 29 31 ARG HG2 H 1.649 0.02 2 324 29 31 ARG HG3 H 1.649 0.02 2 325 29 31 ARG C C 179.152 0.10 1 326 29 31 ARG CA C 58.870 0.10 1 327 29 31 ARG CB C 29.611 0.10 1 328 29 31 ARG N N 118.009 0.10 1 329 30 32 ARG H H 7.883 0.02 1 330 30 32 ARG HA H 4.182 0.02 1 331 30 32 ARG HB2 H 1.721 0.02 2 332 30 32 ARG HB3 H 1.823 0.02 2 333 30 32 ARG HD2 H 3.128 0.02 2 334 30 32 ARG HD3 H 3.422 0.02 2 335 30 32 ARG HE H 7.750 0.02 1 336 30 32 ARG HG2 H 1.612 0.02 2 337 30 32 ARG HG3 H 1.612 0.02 2 338 30 32 ARG C C 178.602 0.10 1 339 30 32 ARG CA C 58.009 0.10 1 340 30 32 ARG CB C 29.800 0.10 1 341 30 32 ARG N N 120.213 0.10 1 342 31 33 ARG H H 8.615 0.02 1 343 31 33 ARG HA H 3.684 0.02 1 344 31 33 ARG HB2 H 1.747 0.02 2 345 31 33 ARG HB3 H 2.045 0.02 2 346 31 33 ARG HD2 H 3.385 0.02 2 347 31 33 ARG HD3 H 3.385 0.02 2 348 31 33 ARG HE H 7.796 0.02 1 349 31 33 ARG HG2 H 1.517 0.02 2 350 31 33 ARG HG3 H 1.517 0.02 2 351 31 33 ARG C C 178.725 0.10 1 352 31 33 ARG CA C 60.742 0.10 1 353 31 33 ARG CB C 29.743 0.10 1 354 31 33 ARG N N 120.240 0.10 1 355 32 34 GLN H H 8.310 0.02 1 356 32 34 GLN HA H 3.926 0.02 1 357 32 34 GLN HB2 H 2.294 0.02 2 358 32 34 GLN HB3 H 2.146 0.02 2 359 32 34 GLN HE21 H 6.851 0.02 2 360 32 34 GLN HE22 H 7.761 0.02 2 361 32 34 GLN HG2 H 2.651 0.02 2 362 32 34 GLN HG3 H 2.431 0.02 2 363 32 34 GLN C C 179.383 0.10 1 364 32 34 GLN CA C 59.534 0.10 1 365 32 34 GLN CB C 27.808 0.10 1 366 32 34 GLN N N 119.168 0.10 1 367 32 34 GLN NE2 N 111.896 0.10 1 368 33 35 GLN H H 8.179 0.02 1 369 33 35 GLN HA H 4.072 0.02 1 370 33 35 GLN HB2 H 2.104 0.02 2 371 33 35 GLN HB3 H 2.276 0.02 2 372 33 35 GLN HE21 H 6.867 0.02 2 373 33 35 GLN HE22 H 7.806 0.02 2 374 33 35 GLN HG2 H 2.565 0.02 2 375 33 35 GLN HG3 H 2.322 0.02 2 376 33 35 GLN C C 179.171 0.10 1 377 33 35 GLN CA C 59.078 0.10 1 378 33 35 GLN CB C 28.097 0.10 1 379 33 35 GLN N N 121.183 0.10 1 380 33 35 GLN NE2 N 112.196 0.10 1 381 34 36 LEU H H 8.750 0.02 1 382 34 36 LEU HA H 3.999 0.02 1 383 34 36 LEU HB2 H 1.794 0.02 2 384 34 36 LEU HB3 H 1.725 0.02 2 385 34 36 LEU HD1 H 0.767 0.02 2 386 34 36 LEU HD2 H 0.756 0.02 2 387 34 36 LEU HG H 1.280 0.02 1 388 34 36 LEU C C 178.988 0.10 1 389 34 36 LEU CA C 57.819 0.10 1 390 34 36 LEU CB C 42.237 0.10 1 391 34 36 LEU CD1 C 25.749 0.10 1 392 34 36 LEU CD2 C 23.502 0.10 1 393 34 36 LEU N N 119.450 0.10 1 394 35 37 SER H H 8.166 0.02 1 395 35 37 SER HA H 4.191 0.02 1 396 35 37 SER HB2 H 4.055 0.02 2 397 35 37 SER HB3 H 3.950 0.02 2 398 35 37 SER C C 177.900 0.10 1 399 35 37 SER CA C 61.353 0.10 1 400 35 37 SER CB C 63.481 0.10 1 401 35 37 SER N N 114.425 0.10 1 402 36 38 SER H H 7.873 0.02 1 403 36 38 SER HA H 4.276 0.02 1 404 36 38 SER HB2 H 4.043 0.02 2 405 36 38 SER HB3 H 4.043 0.02 2 406 36 38 SER C C 177.476 0.10 1 407 36 38 SER CA C 60.892 0.10 1 408 36 38 SER CB C 63.235 0.10 1 409 36 38 SER N N 115.483 0.10 1 410 37 39 GLU H H 8.419 0.02 1 411 37 39 GLU HA H 4.087 0.02 1 412 37 39 GLU HB2 H 2.264 0.02 2 413 37 39 GLU HB3 H 2.079 0.02 2 414 37 39 GLU HG2 H 2.579 0.02 2 415 37 39 GLU HG3 H 2.579 0.02 2 416 37 39 GLU C C 179.123 0.10 1 417 37 39 GLU CA C 59.161 0.10 1 418 37 39 GLU CB C 30.009 0.10 1 419 37 39 GLU N N 120.255 0.10 1 420 38 40 LEU H H 8.422 0.02 1 421 38 40 LEU HA H 4.442 0.02 1 422 38 40 LEU HB2 H 1.809 0.02 2 423 38 40 LEU HB3 H 1.809 0.02 2 424 38 40 LEU HD1 H 0.708 0.02 2 425 38 40 LEU HD2 H 0.817 0.02 2 426 38 40 LEU HG H 1.382 0.02 1 427 38 40 LEU C C 177.985 0.10 1 428 38 40 LEU CA C 54.923 0.10 1 429 38 40 LEU CB C 43.064 0.10 1 430 38 40 LEU CD1 C 26.020 0.10 1 431 38 40 LEU CD2 C 23.062 0.10 1 432 38 40 LEU N N 113.904 0.10 1 433 39 41 GLY H H 7.899 0.02 1 434 39 41 GLY HA2 H 3.941 0.02 2 435 39 41 GLY HA3 H 3.941 0.02 2 436 39 41 GLY C C 174.738 0.10 1 437 39 41 GLY CA C 46.819 0.10 1 438 39 41 GLY N N 109.551 0.10 1 439 40 42 LEU H H 7.292 0.02 1 440 40 42 LEU HA H 4.759 0.02 1 441 40 42 LEU HB2 H 1.361 0.02 2 442 40 42 LEU HB3 H 1.231 0.02 2 443 40 42 LEU HD1 H 0.360 0.02 2 444 40 42 LEU HD2 H 0.750 0.02 2 445 40 42 LEU C C 176.154 0.10 1 446 40 42 LEU CA C 52.100 0.10 1 447 40 42 LEU CB C 46.273 0.10 1 448 40 42 LEU CD1 C 25.697 0.10 1 449 40 42 LEU CD2 C 23.454 0.10 1 450 40 42 LEU N N 118.231 0.10 1 451 41 43 ASN H H 9.022 0.02 1 452 41 43 ASN HA H 4.720 0.02 1 453 41 43 ASN HB2 H 3.078 0.02 2 454 41 43 ASN HB3 H 2.856 0.02 2 455 41 43 ASN HD21 H 7.153 0.02 2 456 41 43 ASN HD22 H 7.806 0.02 2 457 41 43 ASN C C 176.631 0.10 1 458 41 43 ASN CA C 52.909 0.10 1 459 41 43 ASN CB C 39.364 0.10 1 460 41 43 ASN N N 120.115 0.10 1 461 41 43 ASN ND2 N 113.934 0.10 1 462 42 44 GLU H H 9.232 0.02 1 463 42 44 GLU HA H 3.780 0.02 1 464 42 44 GLU HB2 H 2.075 0.02 2 465 42 44 GLU HB3 H 2.075 0.02 2 466 42 44 GLU HG2 H 2.565 0.02 2 467 42 44 GLU HG3 H 2.208 0.02 2 468 42 44 GLU C C 178.343 0.10 1 469 42 44 GLU CA C 61.066 0.10 1 470 42 44 GLU CB C 29.601 0.10 1 471 42 44 GLU N N 122.470 0.10 1 472 43 45 ALA H H 8.681 0.02 1 473 43 45 ALA HA H 4.129 0.02 1 474 43 45 ALA HB H 1.504 0.02 2 475 43 45 ALA C C 180.822 0.10 1 476 43 45 ALA CA C 55.608 0.10 1 477 43 45 ALA CB C 18.000 0.10 1 478 43 45 ALA N N 121.749 0.10 1 479 44 46 GLN H H 8.034 0.02 1 480 44 46 GLN HA H 4.199 0.02 1 481 44 46 GLN HB2 H 2.525 0.02 2 482 44 46 GLN HB3 H 2.180 0.02 2 483 44 46 GLN HE21 H 7.069 0.02 2 484 44 46 GLN HE22 H 7.622 0.02 2 485 44 46 GLN HG2 H 2.662 0.02 2 486 44 46 GLN HG3 H 2.662 0.02 2 487 44 46 GLN C C 180.018 0.10 1 488 44 46 GLN CA C 59.907 0.10 1 489 44 46 GLN CB C 29.456 0.10 1 490 44 46 GLN N N 115.886 0.10 1 491 44 46 GLN NE2 N 113.237 0.10 1 492 45 47 ILE H H 7.552 0.02 1 493 45 47 ILE HA H 3.801 0.02 1 494 45 47 ILE HB H 1.963 0.02 1 495 45 47 ILE HD1 H 0.730 0.02 2 496 45 47 ILE HG12 H 0.905 0.02 1 497 45 47 ILE HG13 H 0.905 0.02 1 498 45 47 ILE HG2 H 0.965 0.02 2 499 45 47 ILE C C 177.478 0.10 1 500 45 47 ILE CA C 65.741 0.10 1 501 45 47 ILE CB C 38.049 0.10 1 502 45 47 ILE CD1 C 13.602 0.10 1 503 45 47 ILE CG2 C 18.649 0.10 1 504 45 47 ILE N N 119.852 0.10 1 505 46 48 LYS H H 8.460 0.02 1 506 46 48 LYS HA H 4.339 0.02 1 507 46 48 LYS HB2 H 2.096 0.02 2 508 46 48 LYS HB3 H 1.891 0.02 2 509 46 48 LYS HD2 H 1.655 0.02 2 510 46 48 LYS HD3 H 1.655 0.02 2 511 46 48 LYS HE2 H 2.970 0.02 2 512 46 48 LYS HE3 H 2.970 0.02 2 513 46 48 LYS HG2 H 1.484 0.02 2 514 46 48 LYS HG3 H 1.484 0.02 2 515 46 48 LYS C C 180.195 0.10 1 516 46 48 LYS CA C 60.366 0.10 1 517 46 48 LYS CB C 32.990 0.10 1 518 46 48 LYS N N 120.393 0.10 1 519 47 49 ILE H H 8.252 0.02 1 520 47 49 ILE HA H 3.879 0.02 1 521 47 49 ILE HB H 2.005 0.02 1 522 47 49 ILE HD1 H 0.904 0.02 2 523 47 49 ILE HG12 H 1.309 0.02 1 524 47 49 ILE HG13 H 1.757 0.02 1 525 47 49 ILE HG2 H 1.029 0.02 2 526 47 49 ILE C C 177.642 0.10 1 527 47 49 ILE CA C 64.661 0.10 1 528 47 49 ILE CB C 38.331 0.10 1 529 47 49 ILE CD1 C 13.042 0.10 1 530 47 49 ILE CG1 C 29.938 0.10 1 531 47 49 ILE CG2 C 17.777 0.10 1 532 47 49 ILE N N 119.784 0.10 1 533 48 50 TRP H H 8.177 0.02 1 534 48 50 TRP HA H 4.096 0.02 1 535 48 50 TRP HB2 H 3.467 0.02 2 536 48 50 TRP HB3 H 3.631 0.02 2 537 48 50 TRP HD1 H 7.074 0.02 1 538 48 50 TRP HE1 H 9.556 0.02 1 539 48 50 TRP HE3 H 7.109 0.02 1 540 48 50 TRP HH2 H 6.307 0.02 1 541 48 50 TRP HZ2 H 7.078 0.02 1 542 48 50 TRP HZ3 H 5.884 0.02 1 543 48 50 TRP C C 180.070 0.10 1 544 48 50 TRP CA C 63.201 0.10 1 545 48 50 TRP CB C 29.295 0.10 1 546 48 50 TRP N N 122.175 0.10 1 547 48 50 TRP NE1 N 128.800 0.10 1 548 49 51 PHE H H 8.880 0.02 1 549 49 51 PHE HA H 3.811 0.02 1 550 49 51 PHE HB2 H 3.601 0.02 2 551 49 51 PHE HB3 H 3.275 0.02 2 552 49 51 PHE HD1 H 7.849 0.02 3 553 49 51 PHE HD2 H 7.849 0.02 3 554 49 51 PHE HE1 H 7.504 0.02 3 555 49 51 PHE HE2 H 7.504 0.02 3 556 49 51 PHE HZ H 7.210 0.02 1 557 49 51 PHE C C 178.369 0.10 1 558 49 51 PHE CA C 63.141 0.10 1 559 49 51 PHE CB C 39.886 0.10 1 560 49 51 PHE N N 118.807 0.10 1 561 50 52 GLN H H 8.356 0.02 1 562 50 52 GLN HA H 3.940 0.02 1 563 50 52 GLN HB2 H 2.316 0.02 2 564 50 52 GLN HB3 H 2.174 0.02 2 565 50 52 GLN HE21 H 7.022 0.02 2 566 50 52 GLN HE22 H 7.695 0.02 2 567 50 52 GLN HG2 H 2.570 0.02 2 568 50 52 GLN HG3 H 2.482 0.02 2 569 50 52 GLN C C 179.537 0.10 1 570 50 52 GLN CA C 59.540 0.10 1 571 50 52 GLN CB C 28.412 0.10 1 572 50 52 GLN N N 118.413 0.10 1 573 50 52 GLN NE2 N 111.894 0.10 1 574 51 53 ASN H H 8.623 0.02 1 575 51 53 ASN HA H 4.345 0.02 1 576 51 53 ASN HB2 H 2.743 0.02 2 577 51 53 ASN HB3 H 2.535 0.02 2 578 51 53 ASN HD21 H 7.635 0.02 2 579 51 53 ASN HD22 H 6.966 0.02 2 580 51 53 ASN C C 177.883 0.10 1 581 51 53 ASN CA C 55.469 0.10 1 582 51 53 ASN CB C 37.559 0.10 1 583 51 53 ASN N N 118.977 0.10 1 584 51 53 ASN ND2 N 112.733 0.10 1 585 52 54 LYS H H 7.731 0.02 1 586 52 54 LYS HA H 3.466 0.02 1 587 52 54 LYS HB2 H 0.552 0.02 2 588 52 54 LYS HB3 H 0.283 0.02 2 589 52 54 LYS HD2 H 0.368 0.02 2 590 52 54 LYS HD3 H 0.730 0.02 2 591 52 54 LYS HE2 H 2.122 0.02 2 592 52 54 LYS HE3 H 2.172 0.02 2 593 52 54 LYS HG2 H -0.354 0.02 2 594 52 54 LYS HG3 H -0.481 0.02 2 595 52 54 LYS C C 179.530 0.10 1 596 52 54 LYS CA C 57.259 0.10 1 597 52 54 LYS CB C 30.504 0.10 1 598 52 54 LYS CD C 27.285 0.10 1 599 52 54 LYS CG C 22.096 0.10 1 600 52 54 LYS N N 121.817 0.10 1 601 53 55 ARG H H 8.046 0.02 1 602 53 55 ARG HA H 4.109 0.02 1 603 53 55 ARG HB2 H 2.093 0.02 2 604 53 55 ARG HB3 H 1.849 0.02 2 605 53 55 ARG HD2 H 3.279 0.02 2 606 53 55 ARG HD3 H 3.184 0.02 2 607 53 55 ARG HE H 8.409 0.02 1 608 53 55 ARG HG2 H 1.426 0.02 2 609 53 55 ARG HG3 H 1.426 0.02 2 610 53 55 ARG C C 178.354 0.10 1 611 53 55 ARG CA C 58.944 0.10 1 612 53 55 ARG CB C 31.093 0.10 1 613 53 55 ARG N N 117.662 0.10 1 614 54 56 ALA H H 7.556 0.02 1 615 54 56 ALA HA H 4.198 0.02 1 616 54 56 ALA HB H 1.483 0.02 2 617 54 56 ALA C C 178.727 0.10 1 618 54 56 ALA CA C 53.751 0.10 1 619 54 56 ALA CB C 18.540 0.10 1 620 54 56 ALA N N 120.123 0.10 1 621 55 57 LYS H H 7.556 0.02 1 622 55 57 LYS HA H 4.195 0.02 1 623 55 57 LYS HB2 H 1.737 0.02 2 624 55 57 LYS HB3 H 1.849 0.02 2 625 55 57 LYS HD2 H 1.587 0.02 2 626 55 57 LYS HD3 H 1.587 0.02 2 627 55 57 LYS HE2 H 2.913 0.02 2 628 55 57 LYS HE3 H 2.913 0.02 2 629 55 57 LYS HG2 H 1.416 0.02 2 630 55 57 LYS HG3 H 1.416 0.02 2 631 55 57 LYS C C 177.329 0.10 1 632 55 57 LYS CA C 56.659 0.10 1 633 55 57 LYS CB C 32.563 0.10 1 634 55 57 LYS CG C 24.911 0.10 1 635 55 57 LYS N N 117.833 0.10 1 636 56 58 ILE H H 7.802 0.02 1 637 56 58 ILE HA H 4.098 0.02 1 638 56 58 ILE HB H 1.932 0.02 1 639 56 58 ILE HD1 H 0.907 0.02 2 640 56 58 ILE HG12 H 1.287 0.02 1 641 56 58 ILE HG13 H 1.558 0.02 1 642 56 58 ILE HG2 H 0.940 0.02 2 643 56 58 ILE C C 176.473 0.10 1 644 56 58 ILE CA C 61.046 0.10 1 645 56 58 ILE CB C 38.230 0.10 1 646 56 58 ILE CD1 C 13.099 0.10 1 647 56 58 ILE CG1 C 27.518 0.10 1 648 56 58 ILE CG2 C 17.450 0.10 1 649 56 58 ILE N N 120.989 0.10 1 650 57 59 LYS H H 8.353 0.02 1 651 57 59 LYS HA H 4.308 0.02 1 652 57 59 LYS HB2 H 1.807 0.02 2 653 57 59 LYS HB3 H 1.860 0.02 2 654 57 59 LYS HD2 H 1.697 0.02 2 655 57 59 LYS HD3 H 1.697 0.02 2 656 57 59 LYS HE2 H 3.016 0.02 2 657 57 59 LYS HE3 H 3.016 0.02 2 658 57 59 LYS HG2 H 1.464 0.02 2 659 57 59 LYS HG3 H 1.464 0.02 2 660 57 59 LYS C C 176.713 0.10 1 661 57 59 LYS CA C 56.564 0.10 1 662 57 59 LYS CB C 32.954 0.10 1 663 57 59 LYS CG C 24.873 0.10 1 664 57 59 LYS N N 126.380 0.10 1 665 58 60 LYS H H 8.531 0.02 1 666 58 60 LYS HA H 4.364 0.02 1 667 58 60 LYS HB2 H 1.795 0.02 2 668 58 60 LYS HB3 H 1.795 0.02 2 669 58 60 LYS HD2 H 1.708 0.02 2 670 58 60 LYS HD3 H 1.708 0.02 2 671 58 60 LYS HE2 H 3.027 0.02 2 672 58 60 LYS HE3 H 3.027 0.02 2 673 58 60 LYS HG2 H 1.487 0.02 2 674 58 60 LYS HG3 H 1.487 0.02 2 675 58 60 LYS C C 176.128 0.10 1 676 58 60 LYS CA C 56.621 0.10 1 677 58 60 LYS CB C 33.002 0.10 1 678 58 60 LYS CG C 24.787 0.10 1 679 58 60 LYS N N 124.453 0.10 1 680 59 61 SER H H 8.155 0.02 1 681 59 61 SER HA H 4.276 0.02 1 682 59 61 SER HB2 H 3.870 0.02 2 683 59 61 SER HB3 H 3.870 0.02 2 684 59 61 SER CB C 64.754 0.10 1 685 59 61 SER N N 123.606 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 $278K _Spectrometer_frequency_1H 500 _Mol_system_component_name EnHD _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 12 SER H 12 SER HA 2.9 . . 0.5 2 3JHNHA 13 GLU H 13 GLU HA 4.6 . . 0.5 3 3JHNHA 14 GLN H 14 GLN HA 5.6 . . 0.5 4 3JHNHA 15 LEU H 15 LEU HA 4.6 . . 0.5 5 3JHNHA 16 ALA H 16 ALA HA 4.1 . . 0.5 6 3JHNHA 17 ARG H 17 ARG HA 4.9 . . 0.5 7 3JHNHA 18 LEU H 18 LEU HA 4.6 . . 0.5 8 3JHNHA 19 LYS H 19 LYS HA 4.0 . . 0.5 9 3JHNHA 20 ARG H 20 ARG HA 4.7 . . 0.5 10 3JHNHA 21 GLU H 21 GLU HA 5.1 . . 0.5 11 3JHNHA 22 PHE H 22 PHE HA 4.3 . . 0.5 12 3JHNHA 23 ASN H 23 ASN HA 5.0 . . 0.5 13 3JHNHA 24 GLU H 24 GLU HA 7.8 . . 0.5 14 3JHNHA 25 ASN H 25 ASN HA 6.8 . . 0.5 15 3JHNHA 26 ARG H 26 ARG HA 5.4 . . 0.5 16 3JHNHA 27 TYR H 27 TYR HA 9.4 . . 0.5 17 3JHNHA 28 LEU H 28 LEU HA 8.7 . . 0.5 18 3JHNHA 29 THR H 29 THR HA 8.1 . . 0.5 19 3JHNHA 30 GLU H 30 GLU HA 3.2 . . 0.5 20 3JHNHA 31 ARG H 31 ARG HA 3.5 . . 0.5 21 3JHNHA 32 ARG H 32 ARG HA 5.5 . . 0.5 22 3JHNHA 33 ARG H 33 ARG HA 4.2 . . 0.5 23 3JHNHA 34 GLN H 34 GLN HA 4.6 . . 0.5 24 3JHNHA 35 GLN H 35 GLN HA 5.6 . . 0.5 25 3JHNHA 36 LEU H 36 LEU HA 4.4 . . 0.5 26 3JHNHA 37 SER H 37 SER HA 3.7 . . 0.5 27 3JHNHA 38 SER H 38 SER HA 4.8 . . 0.5 28 3JHNHA 39 GLU H 39 GLU HA 5.0 . . 0.5 29 3JHNHA 40 LEU H 40 LEU HA 8.1 . . 0.5 30 3JHNHA 41 GLY H 41 GLY HA 7.6 . . 0.5 31 3JHNHA 42 LEU H 42 LEU HA 9.6 . . 0.5 32 3JHNHA 43 ASN H 43 ASN HA 6.8 . . 0.5 33 3JHNHA 44 GLU H 44 GLU HA 2.9 . . 0.5 34 3JHNHA 45 ALA H 45 ALA HA 4.3 . . 0.5 35 3JHNHA 46 GLN H 46 GLN HA 6.0 . . 0.5 36 3JHNHA 47 ILE H 47 ILE HA 5.2 . . 0.5 37 3JHNHA 48 LYS H 48 LYS HA 3.5 . . 0.5 38 3JHNHA 50 TRP H 50 TRP HA 4.7 . . 0.5 39 3JHNHA 51 PHE H 51 PHE HA 5.2 . . 0.5 40 3JHNHA 52 GLN H 52 GLN HA 4.1 . . 0.5 41 3JHNHA 53 ASN H 53 ASN HA 5.2 . . 0.5 42 3JHNHA 54 LYS H 54 LYS HA 5.5 . . 0.5 43 3JHNHA 55 ARG H 55 ARG HA 5.1 . . 0.5 44 3JHNHA 56 ALA H 56 ALA HA 5.0 . . 0.5 45 3JHNHA 57 LYS H 57 LYS HA 6.6 . . 0.5 stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details . loop_ _Software_label $Tensor stop_ loop_ _Sample_label $U-D13C15N stop_ _Sample_conditions_label $298K _Mol_system_component_name EnHD _Tau_e_value_units . _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 3 GLU N . 0.1809 0.0352 . . . . . . . . . . . . 5 ARG N . 0.2097 0.0311 . . . . . . . . . . . . 6 PRO N . 0.3124 0.0892 . . . . . . . . . . . . 7 ARG N . 0.2578 0.1302 . . . . . . . . . . . . 8 THR N . 0.3889 0.0240 . . . . . . . . . . . . 9 ALA N . 0.2387 0.1185 . . . . . . . . . . . . 10 PHE N . 0.5521 0.0245 . . . . . . . . . . . . 11 SER N . 0.7955 0.0212 . . . . . . . . . . . . 12 SER N . 0.8229 0.0303 . . . . . . . . . . . . 13 GLU N . 0.8397 0.0172 . . . . . . . . . . . . 14 GLN N . 0.8217 0.0235 . . . . . . . . . . . . 15 LEU N . 0.8952 0.0190 . . . . . . . . . . . . 16 ALA N . 0.8594 0.0235 . . . . . . . . . . . . 17 ARG N . 0.8343 0.0236 . . . . . . . . . . . . 18 LEU N . 0.8687 0.0203 . . . . . . . . . . . . 19 LYS N . 0.8982 0.0186 . . . . . . . . . . . . 20 ARG N . 0.8783 0.0260 . . . . . . . . . . . . 21 GLU N . 0.8492 0.0185 . . . . . . . . . . . . 22 PHE N . 0.9261 0.0290 . . . . . . . . . . . . 23 ASN N . 0.8295 0.0912 . . . . . . . . . . . . 24 GLU N . 0.8877 0.0332 . . . . . . . . . . . . 25 ASN N . 0.8159 0.0223 . . . . . . . . . . . . 26 ARG N . 0.7839 0.0610 . . . . . . . . . . . . 27 TYR N . 0.8429 0.1161 . . . . . . . . . . . . 28 LEU N . 0.7857 0.0330 . . . . . . . . . . . . 29 THR N . 0.6911 0.0265 . . . . . . . . . . . . 30 GLU N . 0.8292 0.0275 . . . . . . . . . . . . 31 ARG N . 0.9043 0.0228 . . . . . . . . . . . . 32 ARG N . 0.8186 0.0199 . . . . . . . . . . . . 33 ARG N . 0.8433 0.0253 . . . . . . . . . . . . 34 GLN N . 0.8408 0.0191 . . . . . . . . . . . . 35 GLN N . 0.8656 0.0235 . . . . . . . . . . . . 36 LEU N . 0.8982 0.0336 . . . . . . . . . . . . 37 SER N . 0.8094 0.0186 . . . . . . . . . . . . 38 SER N . 0.8187 0.0342 . . . . . . . . . . . . 39 GLU N . 0.8520 0.0250 . . . . . . . . . . . . 40 LEU N . 0.8423 0.0956 . . . . . . . . . . . . 41 GLY N . 0.8161 0.0189 . . . . . . . . . . . . 42 LEU N . 0.7590 0.0311 . . . . . . . . . . . . 43 ASN N . 0.6895 0.0148 . . . . . . . . . . . . 44 GLU N . 0.8924 0.0220 . . . . . . . . . . . . 45 ALA N . 0.8119 0.0386 . . . . . . . . . . . . 46 GLN N . 0.8357 0.0302 . . . . . . . . . . . . 47 ILE N . 0.8529 0.0295 . . . . . . . . . . . . 48 LYS N . 0.8495 0.0120 . . . . . . . . . . . . 49 ILE N . 0.8540 0.0189 . . . . . . . . . . . . 50 TRP N . 0.8606 0.0166 . . . . . . . . . . . . 51 PHE N . 0.8939 0.0313 . . . . . . . . . . . . 52 GLN N . 0.8831 0.0264 . . . . . . . . . . . . 53 ASN N . 0.8606 0.0186 . . . . . . . . . . . . 54 LYS N . 0.7986 0.0235 . . . . . . . . . . . . 55 ARG N . 0.8950 0.0198 . . . . . . . . . . . . 56 ALA N . 0.7790 0.0434 . . . . . . . . . . . . 57 LYS N . 0.7108 0.0238 . . . . . . . . . . . . 58 ILE N . 0.5117 0.0946 . . . . . . . . . . . . 59 LYS N . 0.4414 0.0324 . . . . . . . . . . . . 60 LYS N . 0.1722 0.1309 . . . . . . . . . . . . 61 SER N . 0.1685 0.0387 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_