data_15678 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift assignment of SeR13 from Staphylococcus Epidermidis, North East Structural Genomics Consortium Target SeR13 ; _BMRB_accession_number 15678 _BMRB_flat_file_name bmr15678.str _Entry_type original _Submission_date 2008-03-05 _Accession_date 2008-03-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The oligomeric states of the SeR13 were verified by pulsed-field-gradient diffusion, dynamic light scattering, sedimentation equilibrium, and concentration dependent studies. The results indicated that the SeR13 self-associates weakly at protein concentration below 1 mM. Using the residual dipolar couplings as well as chemical shift perturbations on dilution, we constructed dimeric models for SeR13. Possible inter-subunit NOEs were identified based on these models. In cases where corresponding NOEs were observed, they were eliminated as constraints and the protein structure recalculated. The absence of structural variation and the failure to observed other predicted inter-subunit NOEs validated use of all NOEs as intra-subunit constraints.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Hsiau-Wei . . 2 Wylie Greg . . 3 Bansal Sonal . . 4 Wang Xu . . 5 Shastry Ritu . . 6 Jiang Mei . . 7 Cunningham Kellie . . 8 Ma Li-Chung . . 9 Xiao Rong . . 10 Liu Jinfeng . . 11 Baran Michael C. . 12 Swapna GVT . . 13 Acton Thomas B. . 14 Rost Burkhard . . 15 Montelione Gaetano T. . 16 Prestegard James H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 424 "13C chemical shifts" 345 "15N chemical shifts" 85 "residual dipolar couplings" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-19 update BMRB 'update entry citation' 2010-06-02 update BMRB 'edit assembly name' 2009-02-05 update BMRB 'Update the RDC table' 2008-03-17 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Three-dimensional structure of the weakly associated protein homodimer SeR13 using RDCs and paramagnetic surface mapping.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20589905 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Hsiau-Wei . . 2 Wylie Greg . . 3 Bansal Sonal . . 4 Wang Xu . . 5 Barb Adam W. . 6 Macnaughtan Megan A. . 7 Ertekin Asli . . 8 Montelione Gaetano T. . 9 Prestegard James H. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 19 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1673 _Page_last 1685 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SeR13 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SeR13 $SeR13 stop_ _System_molecular_weight 9.82 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SeR13 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SeR13 _Molecular_mass 10138.311 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; MEIIAISETPNHNTMKVSLS EPRQDNSFTTYTAAQEGQPE FINRLFEIEGVKSIFYVLDF ISIDKEDNANWNELLPQIEN TFAKSNLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 ILE 4 ILE 5 ALA 6 ILE 7 SER 8 GLU 9 THR 10 PRO 11 ASN 12 HIS 13 ASN 14 THR 15 MET 16 LYS 17 VAL 18 SER 19 LEU 20 SER 21 GLU 22 PRO 23 ARG 24 GLN 25 ASP 26 ASN 27 SER 28 PHE 29 THR 30 THR 31 TYR 32 THR 33 ALA 34 ALA 35 GLN 36 GLU 37 GLY 38 GLN 39 PRO 40 GLU 41 PHE 42 ILE 43 ASN 44 ARG 45 LEU 46 PHE 47 GLU 48 ILE 49 GLU 50 GLY 51 VAL 52 LYS 53 SER 54 ILE 55 PHE 56 TYR 57 VAL 58 LEU 59 ASP 60 PHE 61 ILE 62 SER 63 ILE 64 ASP 65 LYS 66 GLU 67 ASP 68 ASN 69 ALA 70 ASN 71 TRP 72 ASN 73 GLU 74 LEU 75 LEU 76 PRO 77 GLN 78 ILE 79 GLU 80 ASN 81 THR 82 PHE 83 ALA 84 LYS 85 SER 86 ASN 87 LEU 88 GLU 89 HIS 90 HIS 91 HIS 92 HIS 93 HIS 94 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 2K1H "Solution Nmr Structure Of Ser13 From Staphylococcus Epidermidis. Northeast Structural Genomics Consortium Target Ser13" 100.00 94 100.00 100.00 2.37e-61 EMBL CDM13704 "hypothetical protein SEB_01149 [Staphylococcus epidermidis PM221]" 91.49 86 98.84 98.84 1.09e-53 GB AAO04721 "conserved hypothetical protein [Staphylococcus epidermidis ATCC 12228]" 91.49 86 98.84 98.84 1.09e-53 GB AAW54376 "conserved hypothetical protein [Staphylococcus epidermidis RP62A]" 91.49 86 98.84 98.84 1.09e-53 GB AIR82327 "hypothetical protein DP17_90 [Staphylococcus epidermidis]" 91.49 86 98.84 98.84 1.09e-53 GB AJP24693 "scaffolding protein [Staphylococcus epidermidis]" 91.49 86 98.84 98.84 1.09e-53 GB EES36166 "Scaffold protein Nfu/NifU N terminal domain protein [Staphylococcus epidermidis W23144]" 91.49 86 98.84 98.84 1.09e-53 REF NP_764679 "hypothetical protein SE1124 [Staphylococcus epidermidis ATCC 12228]" 91.49 86 98.84 98.84 1.09e-53 REF WP_001831110 "MULTISPECIES: hypothetical protein [Bacteria]" 91.49 86 98.84 98.84 1.09e-53 REF WP_002489988 "hypothetical protein [Staphylococcus epidermidis]" 91.49 86 97.67 97.67 1.13e-52 REF WP_002493609 "hypothetical protein [Staphylococcus epidermidis]" 91.49 86 97.67 98.84 6.12e-53 REF WP_047500344 "scaffolding protein [Staphylococcus epidermidis]" 91.49 86 97.67 97.67 4.97e-53 stop_ 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 $SeR13 'Staphylococcus epidermidis' 1282 Bacteria . Staphylococcus epidermidis 'ATCC 12228' SE_1124 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 $SeR13 'recombinant technology' . Staphylococcus epidermidis . pET21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SeR13 1.07 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 0.2 % 'natural abundance' DTT 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' MES 20 mM 'natural abundance' stop_ save_ save_GEL_s _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SeR13 0.86 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 0.2 % 'natural abundance' DTT 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' MES 20 mM 'natural abundance' 'Negative Charged Poly Acrylamide Compressed Gel' 7 % 'natural abundance' stop_ save_ save_Bicelle_s _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SeR13 0.60 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 0.2 % 'natural abundance' DTT 100 mM 'natural abundance' CaCl2 5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' MES 20 mM 'natural abundance' 'DMPS/DHPC Mixture' 7.5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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 refinement 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_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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC-TROSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC-TROSY' _Sample_label $GEL_s save_ save_2D_1H-15N_HSQC-TROSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC-TROSY' _Sample_label $Bicelle_s 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' 100 . mM pH 6.5 . 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-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SeR13 _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 3.833 . 1 2 1 1 MET C C 171.118 . 1 3 1 1 MET CA C 55.046 . 1 4 1 1 MET CB C 33.052 . 1 5 1 1 MET CG C 30.962 . 1 6 2 2 GLU H H 8.600 . 1 7 2 2 GLU HA H 4.690 . 1 8 2 2 GLU HB2 H 1.696 . 2 9 2 2 GLU HB3 H 1.696 . 2 10 2 2 GLU C C 174.681 . 1 11 2 2 GLU CA C 54.499 . 1 12 2 2 GLU CB C 32.932 . 1 13 2 2 GLU CG C 35.910 . 1 14 2 2 GLU N N 123.472 . 1 15 3 3 ILE H H 8.423 . 1 16 3 3 ILE HA H 3.734 . 1 17 3 3 ILE HB H 1.380 . 1 18 3 3 ILE HD1 H 0.523 . 1 19 3 3 ILE HG12 H 0.683 . 2 20 3 3 ILE HG13 H -0.066 . 2 21 3 3 ILE HG2 H 0.476 . 1 22 3 3 ILE C C 176.653 . 1 23 3 3 ILE CA C 61.865 . 1 24 3 3 ILE CB C 38.915 . 1 25 3 3 ILE CD1 C 14.043 . 1 26 3 3 ILE CG1 C 26.739 . 1 27 3 3 ILE CG2 C 17.045 . 1 28 3 3 ILE N N 120.155 . 1 29 4 4 ILE H H 8.771 . 1 30 4 4 ILE HA H 4.168 . 1 31 4 4 ILE HB H 1.599 . 1 32 4 4 ILE HG12 H 0.797 . 2 33 4 4 ILE HG2 H 0.692 . 1 34 4 4 ILE C C 175.770 . 1 35 4 4 ILE CA C 60.367 . 1 36 4 4 ILE CB C 37.573 . 1 37 4 4 ILE CG1 C 26.233 . 1 38 4 4 ILE CG2 C 16.740 . 1 39 4 4 ILE N N 125.095 . 1 40 5 5 ALA H H 7.345 . 1 41 5 5 ALA HA H 4.399 . 1 42 5 5 ALA HB H 1.262 . 1 43 5 5 ALA C C 174.653 . 1 44 5 5 ALA CA C 52.266 . 1 45 5 5 ALA CB C 21.840 . 1 46 5 5 ALA N N 120.560 . 1 47 6 6 ILE H H 8.334 . 1 48 6 6 ILE HA H 4.750 . 1 49 6 6 ILE HB H 1.535 . 1 50 6 6 ILE HG12 H 0.839 . 1 51 6 6 ILE HG13 H 0.839 . 1 52 6 6 ILE HG2 H 0.475 . 1 53 6 6 ILE C C 175.443 . 1 54 6 6 ILE CA C 61.130 . 1 55 6 6 ILE CB C 40.099 . 1 56 6 6 ILE CD1 C 13.245 . 1 57 6 6 ILE CG1 C 28.037 . 1 58 6 6 ILE CG2 C 17.348 . 1 59 6 6 ILE N N 120.885 . 1 60 7 7 SER H H 9.218 . 1 61 7 7 SER HA H 4.774 . 1 62 7 7 SER HB2 H 3.700 . 2 63 7 7 SER HB3 H 3.557 . 2 64 7 7 SER C C 172.514 . 1 65 7 7 SER CA C 56.859 . 1 66 7 7 SER CB C 65.920 . 1 67 7 7 SER N N 121.117 . 1 68 8 8 GLU H H 8.508 . 1 69 8 8 GLU HA H 4.566 . 1 70 8 8 GLU HB2 H 2.040 . 2 71 8 8 GLU HB3 H 1.868 . 2 72 8 8 GLU HG2 H 2.158 . 2 73 8 8 GLU HG3 H 2.158 . 2 74 8 8 GLU C C 176.191 . 1 75 8 8 GLU CA C 56.668 . 1 76 8 8 GLU CB C 30.810 . 1 77 8 8 GLU CG C 36.681 . 1 78 8 8 GLU N N 122.583 . 1 79 9 9 THR H H 8.579 . 1 80 9 9 THR HA H 4.894 . 1 81 9 9 THR HB H 4.430 . 1 82 9 9 THR HG2 H 1.064 . 1 83 9 9 THR CA C 60.305 . 1 84 9 9 THR CB C 69.397 . 1 85 9 9 THR N N 112.311 . 1 86 10 10 PRO HA H 4.343 . 1 87 10 10 PRO HB2 H 2.389 . 2 88 10 10 PRO HB3 H 1.765 . 2 89 10 10 PRO C C 175.905 . 1 90 10 10 PRO CA C 64.295 . 1 91 10 10 PRO CB C 31.964 . 1 92 10 10 PRO CD C 51.210 . 1 93 10 10 PRO CG C 27.813 . 1 94 11 11 ASN H H 7.617 . 1 95 11 11 ASN HA H 4.901 . 1 96 11 11 ASN HB2 H 2.794 . 2 97 11 11 ASN HB3 H 2.581 . 2 98 11 11 ASN C C 177.082 . 1 99 11 11 ASN CA C 51.609 . 1 100 11 11 ASN CB C 39.973 . 1 101 11 11 ASN N N 114.954 . 1 102 12 12 HIS H H 7.631 . 1 103 12 12 HIS HA H 4.741 . 1 104 12 12 HIS C C 175.918 . 1 105 12 12 HIS CA C 58.513 . 1 106 12 12 HIS CB C 28.690 . 1 107 12 12 HIS N N 113.167 . 1 108 13 13 ASN H H 8.487 . 1 109 13 13 ASN HA H 5.036 . 1 110 13 13 ASN HB2 H 3.301 . 2 111 13 13 ASN HB3 H 2.733 . 2 112 13 13 ASN C C 174.353 . 1 113 13 13 ASN CA C 53.618 . 1 114 13 13 ASN CB C 38.791 . 1 115 13 13 ASN N N 115.930 . 1 116 14 14 THR H H 8.207 . 1 117 14 14 THR HA H 6.045 . 1 118 14 14 THR HB H 3.741 . 1 119 14 14 THR HG2 H 1.167 . 1 120 14 14 THR C C 174.265 . 1 121 14 14 THR CA C 62.679 . 1 122 14 14 THR CB C 71.613 . 1 123 14 14 THR CG2 C 22.295 . 1 124 14 14 THR N N 117.646 . 1 125 15 15 MET H H 8.924 . 1 126 15 15 MET HA H 4.770 . 1 127 15 15 MET HB2 H 1.113 . 2 128 15 15 MET HB3 H 1.113 . 2 129 15 15 MET C C 173.529 . 1 130 15 15 MET CA C 53.327 . 1 131 15 15 MET CB C 35.044 . 1 132 15 15 MET CG C 31.572 . 1 133 15 15 MET N N 127.665 . 1 134 16 16 LYS H H 8.727 . 1 135 16 16 LYS HA H 4.991 . 1 136 16 16 LYS HB2 H 1.634 . 2 137 16 16 LYS HB3 H 1.306 . 2 138 16 16 LYS HG2 H 1.054 . 2 139 16 16 LYS HG3 H 0.908 . 2 140 16 16 LYS C C 174.929 . 1 141 16 16 LYS CA C 55.426 . 1 142 16 16 LYS CB C 34.777 . 1 143 16 16 LYS CD C 29.576 . 1 144 16 16 LYS CE C 41.006 . 1 145 16 16 LYS CG C 25.452 . 1 146 16 16 LYS N N 124.273 . 1 147 17 17 VAL H H 9.672 . 1 148 17 17 VAL HA H 4.632 . 1 149 17 17 VAL HB H 2.211 . 1 150 17 17 VAL HG1 H 0.780 . 1 151 17 17 VAL HG2 H 0.606 . 1 152 17 17 VAL C C 175.142 . 1 153 17 17 VAL CA C 61.435 . 1 154 17 17 VAL CB C 32.737 . 1 155 17 17 VAL CG1 C 21.953 . 2 156 17 17 VAL CG2 C 20.114 . 2 157 17 17 VAL N N 130.088 . 1 158 18 18 SER H H 9.027 . 1 159 18 18 SER HA H 4.930 . 1 160 18 18 SER HB2 H 3.977 . 2 161 18 18 SER HB3 H 3.676 . 2 162 18 18 SER C C 174.048 . 1 163 18 18 SER CA C 59.003 . 1 164 18 18 SER CB C 63.599 . 1 165 18 18 SER N N 123.228 . 1 166 19 19 LEU H H 9.252 . 1 167 19 19 LEU HA H 4.986 . 1 168 19 19 LEU HB2 H 1.614 . 2 169 19 19 LEU HB3 H 1.614 . 2 170 19 19 LEU HD1 H 0.297 . 1 171 19 19 LEU HG H 0.782 . 1 172 19 19 LEU C C 178.091 . 1 173 19 19 LEU CA C 53.505 . 1 174 19 19 LEU CB C 45.142 . 1 175 19 19 LEU CD1 C 23.319 . 2 176 19 19 LEU CG C 26.090 . 1 177 19 19 LEU N N 125.233 . 1 178 20 20 SER H H 8.209 . 1 179 20 20 SER HA H 3.582 . 1 180 20 20 SER HB2 H 4.037 . 2 181 20 20 SER HB3 H 3.601 . 2 182 20 20 SER C C 173.521 . 1 183 20 20 SER CA C 60.032 . 1 184 20 20 SER CB C 63.018 . 1 185 20 20 SER N N 111.537 . 1 186 21 21 GLU H H 7.019 . 1 187 21 21 GLU HA H 4.994 . 1 188 21 21 GLU HB2 H 1.640 . 2 189 21 21 GLU HB3 H 1.640 . 2 190 21 21 GLU HG2 H 2.090 . 2 191 21 21 GLU HG3 H 2.090 . 2 192 21 21 GLU CA C 52.972 . 1 193 21 21 GLU CB C 32.098 . 1 194 21 21 GLU N N 118.252 . 1 195 22 22 PRO C C 177.048 . 1 196 22 22 PRO CA C 61.123 . 1 197 22 22 PRO CB C 32.051 . 1 198 22 22 PRO CD C 50.240 . 1 199 22 22 PRO CG C 26.284 . 1 200 23 23 ARG H H 8.429 . 1 201 23 23 ARG HA H 4.186 . 1 202 23 23 ARG HD2 H 2.662 . 2 203 23 23 ARG HD3 H 2.662 . 2 204 23 23 ARG C C 177.882 . 1 205 23 23 ARG CA C 57.211 . 1 206 23 23 ARG CB C 30.892 . 1 207 23 23 ARG CD C 42.280 . 1 208 23 23 ARG CG C 26.719 . 1 209 23 23 ARG N N 120.494 . 1 210 24 24 GLN H H 8.831 . 1 211 24 24 GLN HA H 4.211 . 1 212 24 24 GLN HG2 H 2.336 . 2 213 24 24 GLN HG3 H 2.336 . 2 214 24 24 GLN C C 175.287 . 1 215 24 24 GLN CA C 56.877 . 1 216 24 24 GLN CB C 28.990 . 1 217 24 24 GLN CG C 33.857 . 1 218 24 24 GLN N N 121.959 . 1 219 25 25 ASP H H 7.744 . 1 220 25 25 ASP HA H 4.505 . 1 221 25 25 ASP HB2 H 2.891 . 2 222 25 25 ASP HB3 H 2.564 . 2 223 25 25 ASP C C 175.999 . 1 224 25 25 ASP CA C 52.847 . 1 225 25 25 ASP CB C 41.068 . 1 226 25 25 ASP N N 116.784 . 1 227 26 26 ASN H H 8.286 . 1 228 26 26 ASN HA H 4.740 . 1 229 26 26 ASN HB2 H 2.950 . 2 230 26 26 ASN HB3 H 2.693 . 2 231 26 26 ASN C C 174.690 . 1 232 26 26 ASN CA C 53.461 . 1 233 26 26 ASN CB C 37.952 . 1 234 26 26 ASN N N 116.196 . 1 235 27 27 SER H H 7.550 . 1 236 27 27 SER HA H 4.455 . 1 237 27 27 SER HB2 H 3.453 . 2 238 27 27 SER HB3 H 3.453 . 2 239 27 27 SER C C 172.433 . 1 240 27 27 SER CA C 57.292 . 1 241 27 27 SER CB C 64.596 . 1 242 27 27 SER N N 113.126 . 1 243 28 28 PHE H H 7.667 . 1 244 28 28 PHE HA H 5.217 . 1 245 28 28 PHE HB2 H 2.716 . 2 246 28 28 PHE HB3 H 2.716 . 2 247 28 28 PHE HD1 H 7.035 . 3 248 28 28 PHE HD2 H 7.035 . 3 249 28 28 PHE C C 174.783 . 1 250 28 28 PHE CA C 54.683 . 1 251 28 28 PHE CB C 41.380 . 1 252 28 28 PHE CD1 C 129.289 . 3 253 28 28 PHE N N 117.393 . 1 254 29 29 THR H H 7.837 . 1 255 29 29 THR HA H 4.365 . 1 256 29 29 THR HB H 3.313 . 1 257 29 29 THR HG2 H 0.741 . 1 258 29 29 THR C C 171.762 . 1 259 29 29 THR CA C 61.971 . 1 260 29 29 THR CB C 72.905 . 1 261 29 29 THR CG2 C 23.001 . 1 262 29 29 THR N N 115.460 . 1 263 30 30 THR H H 8.326 . 1 264 30 30 THR HA H 5.170 . 1 265 30 30 THR HB H 3.969 . 1 266 30 30 THR HG2 H 1.195 . 1 267 30 30 THR C C 173.243 . 1 268 30 30 THR CA C 62.222 . 1 269 30 30 THR CB C 69.615 . 1 270 30 30 THR CG2 C 21.625 . 1 271 30 30 THR N N 121.078 . 1 272 31 31 TYR H H 9.914 . 1 273 31 31 TYR HA H 5.012 . 1 274 31 31 TYR HB2 H 2.962 . 2 275 31 31 TYR HB3 H 2.962 . 2 276 31 31 TYR HD1 H 7.069 . 3 277 31 31 TYR HD2 H 7.069 . 3 278 31 31 TYR C C 175.946 . 1 279 31 31 TYR CA C 56.440 . 1 280 31 31 TYR CB C 41.929 . 1 281 31 31 TYR CD1 C 130.490 . 3 282 31 31 TYR N N 126.795 . 1 283 32 32 THR H H 8.825 . 1 284 32 32 THR HA H 4.662 . 1 285 32 32 THR HB H 3.150 . 1 286 32 32 THR HG2 H 1.155 . 1 287 32 32 THR C C 172.185 . 1 288 32 32 THR CA C 61.335 . 1 289 32 32 THR CB C 70.088 . 1 290 32 32 THR CG2 C 21.724 . 1 291 32 32 THR N N 110.890 . 1 292 33 33 ALA H H 7.295 . 1 293 33 33 ALA HA H 3.211 . 1 294 33 33 ALA HB H 1.112 . 1 295 33 33 ALA C C 175.141 . 1 296 33 33 ALA CA C 50.808 . 1 297 33 33 ALA CB C 21.586 . 1 298 33 33 ALA N N 124.136 . 1 299 34 34 ALA H H 8.271 . 1 300 34 34 ALA HA H 4.122 . 1 301 34 34 ALA HB H 1.163 . 1 302 34 34 ALA C C 176.994 . 1 303 34 34 ALA CA C 52.066 . 1 304 34 34 ALA CB C 18.892 . 1 305 34 34 ALA N N 121.645 . 1 306 35 35 GLN H H 7.637 . 1 307 35 35 GLN HA H 4.415 . 1 308 35 35 GLN HB2 H 1.877 . 2 309 35 35 GLN HB3 H 1.594 . 2 310 35 35 GLN HG2 H 2.176 . 2 311 35 35 GLN HG3 H 2.176 . 2 312 35 35 GLN C C 175.575 . 1 313 35 35 GLN CA C 54.914 . 1 314 35 35 GLN CB C 33.020 . 1 315 35 35 GLN N N 119.661 . 1 316 36 36 GLU H H 8.871 . 1 317 36 36 GLU HA H 4.092 . 1 318 36 36 GLU HB2 H 1.942 . 2 319 36 36 GLU HB3 H 1.942 . 2 320 36 36 GLU HG2 H 2.240 . 2 321 36 36 GLU HG3 H 2.240 . 2 322 36 36 GLU C C 177.135 . 1 323 36 36 GLU CA C 57.893 . 1 324 36 36 GLU CB C 29.338 . 1 325 36 36 GLU CG C 35.804 . 1 326 36 36 GLU N N 125.963 . 1 327 37 37 GLY H H 9.099 . 1 328 37 37 GLY HA2 H 4.333 . 2 329 37 37 GLY HA3 H 3.645 . 2 330 37 37 GLY C C 175.054 . 1 331 37 37 GLY CA C 45.004 . 1 332 37 37 GLY N N 113.741 . 1 333 38 38 GLN H H 7.191 . 1 334 38 38 GLN HA H 4.603 . 1 335 38 38 GLN HB2 H 2.516 . 2 336 38 38 GLN HB3 H 2.091 . 2 337 38 38 GLN CA C 54.180 . 1 338 38 38 GLN CB C 26.055 . 1 339 38 38 GLN N N 118.051 . 1 340 39 39 PRO HA H 4.304 . 1 341 39 39 PRO C C 177.743 . 1 342 39 39 PRO CA C 62.979 . 1 343 39 39 PRO CB C 32.019 . 1 344 39 39 PRO CD C 50.151 . 1 345 39 39 PRO CG C 27.881 . 1 346 40 40 GLU H H 9.027 . 1 347 40 40 GLU HA H 3.889 . 1 348 40 40 GLU HB2 H 2.100 . 2 349 40 40 GLU HB3 H 2.100 . 2 350 40 40 GLU HG2 H 2.322 . 2 351 40 40 GLU HG3 H 2.322 . 2 352 40 40 GLU C C 178.753 . 1 353 40 40 GLU CA C 60.222 . 1 354 40 40 GLU CB C 28.974 . 1 355 40 40 GLU CG C 35.864 . 1 356 40 40 GLU N N 126.958 . 1 357 41 41 PHE H H 8.002 . 1 358 41 41 PHE HA H 3.954 . 1 359 41 41 PHE HB2 H 2.843 . 2 360 41 41 PHE HB3 H 2.632 . 2 361 41 41 PHE HD1 H 7.007 . 3 362 41 41 PHE HD2 H 7.007 . 3 363 41 41 PHE C C 175.758 . 1 364 41 41 PHE CA C 59.710 . 1 365 41 41 PHE CB C 36.676 . 1 366 41 41 PHE N N 113.466 . 1 367 42 42 ILE H H 5.768 . 1 368 42 42 ILE HA H 3.139 . 1 369 42 42 ILE HB H 1.475 . 1 370 42 42 ILE HD1 H 0.010 . 1 371 42 42 ILE HG12 H 0.053 . 1 372 42 42 ILE HG13 H 0.053 . 1 373 42 42 ILE HG2 H 0.028 . 1 374 42 42 ILE C C 176.683 . 1 375 42 42 ILE CA C 60.658 . 1 376 42 42 ILE CB C 35.040 . 1 377 42 42 ILE CG1 C 25.255 . 1 378 42 42 ILE CG2 C 15.790 . 1 379 42 42 ILE N N 120.624 . 1 380 43 43 ASN H H 7.181 . 1 381 43 43 ASN HA H 4.346 . 1 382 43 43 ASN HB2 H 2.747 . 2 383 43 43 ASN HB3 H 2.747 . 2 384 43 43 ASN HD21 H 6.575 . 2 385 43 43 ASN HD22 H 7.567 . 2 386 43 43 ASN C C 179.014 . 1 387 43 43 ASN CA C 55.866 . 1 388 43 43 ASN CB C 36.647 . 1 389 43 43 ASN N N 117.715 . 1 390 43 43 ASN ND2 N 110.152 . 1 391 44 44 ARG H H 8.104 . 1 392 44 44 ARG HA H 3.950 . 1 393 44 44 ARG HB2 H 1.624 . 2 394 44 44 ARG HB3 H 1.624 . 2 395 44 44 ARG HD2 H 3.065 . 2 396 44 44 ARG HD3 H 3.065 . 2 397 44 44 ARG HG2 H 1.707 . 2 398 44 44 ARG HG3 H 1.593 . 2 399 44 44 ARG C C 179.954 . 1 400 44 44 ARG CA C 58.720 . 1 401 44 44 ARG CB C 30.399 . 1 402 44 44 ARG CD C 43.227 . 1 403 44 44 ARG CG C 27.485 . 1 404 44 44 ARG N N 117.153 . 1 405 45 45 LEU H H 7.418 . 1 406 45 45 LEU HA H 3.926 . 1 407 45 45 LEU HB2 H 1.837 . 2 408 45 45 LEU HB3 H 1.837 . 2 409 45 45 LEU HD1 H 0.827 . 1 410 45 45 LEU HG H 0.772 . 1 411 45 45 LEU C C 177.728 . 1 412 45 45 LEU CA C 57.639 . 1 413 45 45 LEU CB C 41.542 . 1 414 45 45 LEU CD1 C 25.207 . 2 415 45 45 LEU CG C 27.111 . 1 416 45 45 LEU N N 121.239 . 1 417 46 46 PHE H H 7.089 . 1 418 46 46 PHE HA H 4.236 . 1 419 46 46 PHE HB2 H 3.434 . 2 420 46 46 PHE HB3 H 2.625 . 2 421 46 46 PHE C C 176.383 . 1 422 46 46 PHE CA C 61.502 . 1 423 46 46 PHE CB C 39.087 . 1 424 46 46 PHE N N 112.649 . 1 425 47 47 GLU H H 7.308 . 1 426 47 47 GLU HA H 4.202 . 1 427 47 47 GLU HB2 H 2.206 . 2 428 47 47 GLU HB3 H 1.990 . 2 429 47 47 GLU HG2 H 2.459 . 2 430 47 47 GLU HG3 H 2.459 . 2 431 47 47 GLU C C 176.265 . 1 432 47 47 GLU CA C 57.046 . 1 433 47 47 GLU CB C 29.335 . 1 434 47 47 GLU CG C 36.585 . 1 435 47 47 GLU N N 117.703 . 1 436 48 48 ILE H H 7.348 . 1 437 48 48 ILE HA H 3.814 . 1 438 48 48 ILE HB H 2.047 . 1 439 48 48 ILE HD1 H 0.720 . 1 440 48 48 ILE HG12 H 1.558 . 1 441 48 48 ILE HG13 H 1.558 . 1 442 48 48 ILE HG2 H 0.675 . 1 443 48 48 ILE C C 175.559 . 1 444 48 48 ILE CA C 60.937 . 1 445 48 48 ILE CB C 37.515 . 1 446 48 48 ILE CD1 C 14.499 . 1 447 48 48 ILE CG1 C 27.116 . 1 448 48 48 ILE CG2 C 17.047 . 1 449 48 48 ILE N N 121.669 . 1 450 49 49 GLU H H 8.682 . 1 451 49 49 GLU HA H 4.017 . 1 452 49 49 GLU HB2 H 1.955 . 2 453 49 49 GLU HB3 H 1.955 . 2 454 49 49 GLU HG2 H 2.207 . 2 455 49 49 GLU HG3 H 2.207 . 2 456 49 49 GLU C C 176.607 . 1 457 49 49 GLU CA C 57.934 . 1 458 49 49 GLU CB C 29.197 . 1 459 49 49 GLU CG C 35.905 . 1 460 49 49 GLU N N 130.656 . 1 461 50 50 GLY H H 8.888 . 1 462 50 50 GLY HA2 H 4.274 . 2 463 50 50 GLY HA3 H 3.419 . 2 464 50 50 GLY C C 174.001 . 1 465 50 50 GLY CA C 44.804 . 1 466 50 50 GLY N N 113.851 . 1 467 51 51 VAL H H 7.318 . 1 468 51 51 VAL HA H 3.568 . 1 469 51 51 VAL HB H 2.027 . 1 470 51 51 VAL HG1 H 0.701 . 1 471 51 51 VAL HG2 H 0.268 . 1 472 51 51 VAL C C 174.683 . 1 473 51 51 VAL CA C 64.701 . 1 474 51 51 VAL CB C 31.347 . 1 475 51 51 VAL CG1 C 22.077 . 2 476 51 51 VAL CG2 C 20.354 . 2 477 51 51 VAL N N 120.558 . 1 478 52 52 LYS H H 9.071 . 1 479 52 52 LYS HA H 4.526 . 1 480 52 52 LYS HB2 H 1.464 . 2 481 52 52 LYS HB3 H 1.464 . 2 482 52 52 LYS HE2 H 2.943 . 2 483 52 52 LYS HE3 H 2.943 . 2 484 52 52 LYS HG2 H 1.410 . 2 485 52 52 LYS HG3 H 1.191 . 2 486 52 52 LYS C C 175.607 . 1 487 52 52 LYS CA C 57.735 . 1 488 52 52 LYS CB C 35.848 . 1 489 52 52 LYS CD C 29.784 . 1 490 52 52 LYS CE C 41.817 . 1 491 52 52 LYS CG C 24.790 . 1 492 52 52 LYS N N 130.785 . 1 493 53 53 SER H H 7.778 . 1 494 53 53 SER HA H 5.190 . 1 495 53 53 SER HB2 H 3.900 . 2 496 53 53 SER HB3 H 3.900 . 2 497 53 53 SER C C 172.338 . 1 498 53 53 SER CA C 57.796 . 1 499 53 53 SER CB C 64.534 . 1 500 53 53 SER N N 109.614 . 1 501 54 54 ILE H H 9.048 . 1 502 54 54 ILE HA H 5.169 . 1 503 54 54 ILE HB H 1.731 . 1 504 54 54 ILE HG12 H 1.281 . 2 505 54 54 ILE HG13 H 0.849 . 2 506 54 54 ILE HG2 H 0.860 . 1 507 54 54 ILE C C 173.301 . 1 508 54 54 ILE CA C 60.818 . 1 509 54 54 ILE CB C 43.567 . 1 510 54 54 ILE CD1 C 15.209 . 1 511 54 54 ILE CG1 C 28.266 . 1 512 54 54 ILE CG2 C 18.331 . 1 513 54 54 ILE N N 121.089 . 1 514 55 55 PHE H H 9.186 . 1 515 55 55 PHE HA H 5.670 . 1 516 55 55 PHE HB2 H 3.192 . 2 517 55 55 PHE HB3 H 3.192 . 2 518 55 55 PHE C C 173.658 . 1 519 55 55 PHE CA C 56.053 . 1 520 55 55 PHE CB C 41.660 . 1 521 55 55 PHE N N 129.754 . 1 522 56 56 TYR H H 8.704 . 1 523 56 56 TYR HA H 5.691 . 1 524 56 56 TYR HB2 H 3.243 . 2 525 56 56 TYR HB3 H 2.866 . 2 526 56 56 TYR HD1 H 7.453 . 3 527 56 56 TYR HD2 H 7.453 . 3 528 56 56 TYR HE1 H 6.759 . 3 529 56 56 TYR HE2 H 6.759 . 3 530 56 56 TYR C C 172.941 . 1 531 56 56 TYR CA C 53.313 . 1 532 56 56 TYR CB C 42.232 . 1 533 56 56 TYR CD1 C 129.373 . 3 534 56 56 TYR N N 128.135 . 1 535 57 57 VAL H H 8.269 . 1 536 57 57 VAL HA H 3.959 . 1 537 57 57 VAL HB H 1.491 . 1 538 57 57 VAL HG1 H 0.869 . 1 539 57 57 VAL HG2 H 0.364 . 1 540 57 57 VAL C C 169.379 . 1 541 57 57 VAL CA C 60.144 . 1 542 57 57 VAL CB C 34.017 . 1 543 57 57 VAL CG1 C 22.238 . 2 544 57 57 VAL CG2 C 21.016 . 2 545 57 57 VAL N N 129.474 . 1 546 58 58 LEU H H 8.807 . 1 547 58 58 LEU HA H 3.714 . 1 548 58 58 LEU HB2 H 1.761 . 2 549 58 58 LEU HB3 H 1.610 . 2 550 58 58 LEU HD1 H 0.984 . 1 551 58 58 LEU HD2 H 0.931 . 1 552 58 58 LEU HG H 1.702 . 1 553 58 58 LEU C C 174.433 . 1 554 58 58 LEU CA C 56.753 . 1 555 58 58 LEU CB C 41.098 . 1 556 58 58 LEU CD1 C 25.191 . 2 557 58 58 LEU CD2 C 23.636 . 2 558 58 58 LEU CG C 27.279 . 1 559 58 58 LEU N N 121.980 . 1 560 59 59 ASP H H 8.549 . 1 561 59 59 ASP HA H 4.875 . 1 562 59 59 ASP HB2 H 3.238 . 2 563 59 59 ASP HB3 H 2.037 . 2 564 59 59 ASP C C 174.191 . 1 565 59 59 ASP CA C 51.853 . 1 566 59 59 ASP CB C 40.239 . 1 567 59 59 ASP N N 121.379 . 1 568 60 60 PHE H H 9.034 . 1 569 60 60 PHE HA H 5.693 . 1 570 60 60 PHE HB2 H 3.130 . 2 571 60 60 PHE HB3 H 2.899 . 2 572 60 60 PHE HD1 H 7.187 . 3 573 60 60 PHE HD2 H 7.187 . 3 574 60 60 PHE C C 172.951 . 1 575 60 60 PHE CA C 57.072 . 1 576 60 60 PHE CB C 42.169 . 1 577 60 60 PHE CD1 C 129.578 . 3 578 60 60 PHE N N 116.831 . 1 579 61 61 ILE H H 8.757 . 1 580 61 61 ILE HA H 5.814 . 1 581 61 61 ILE HB H 1.737 . 1 582 61 61 ILE HD1 H 0.871 . 1 583 61 61 ILE HG12 H 1.806 . 2 584 61 61 ILE HG13 H 1.219 . 2 585 61 61 ILE HG2 H 0.847 . 1 586 61 61 ILE C C 175.626 . 1 587 61 61 ILE CA C 58.111 . 1 588 61 61 ILE CB C 41.143 . 1 589 61 61 ILE CD1 C 14.464 . 1 590 61 61 ILE CG1 C 26.186 . 1 591 61 61 ILE CG2 C 18.760 . 1 592 61 61 ILE N N 109.598 . 1 593 62 62 SER H H 9.728 . 1 594 62 62 SER HA H 5.496 . 1 595 62 62 SER HB2 H 3.871 . 2 596 62 62 SER HB3 H 3.871 . 2 597 62 62 SER C C 174.703 . 1 598 62 62 SER CA C 56.703 . 1 599 62 62 SER CB C 64.316 . 1 600 62 62 SER N N 119.961 . 1 601 63 63 ILE H H 9.463 . 1 602 63 63 ILE HA H 4.732 . 1 603 63 63 ILE HB H 1.902 . 1 604 63 63 ILE HG2 H 0.983 . 1 605 63 63 ILE C C 173.944 . 1 606 63 63 ILE CA C 60.654 . 1 607 63 63 ILE CB C 41.392 . 1 608 63 63 ILE CD1 C 15.120 . 1 609 63 63 ILE CG1 C 27.440 . 1 610 63 63 ILE CG2 C 17.349 . 1 611 63 63 ILE N N 127.610 . 1 612 64 64 ASP H H 9.264 . 1 613 64 64 ASP HA H 6.139 . 1 614 64 64 ASP HB2 H 2.813 . 2 615 64 64 ASP HB3 H 2.421 . 2 616 64 64 ASP C C 176.265 . 1 617 64 64 ASP CA C 52.087 . 1 618 64 64 ASP CB C 41.563 . 1 619 64 64 ASP N N 127.540 . 1 620 65 65 LYS H H 9.026 . 1 621 65 65 LYS HA H 5.154 . 1 622 65 65 LYS HB2 H 0.958 . 2 623 65 65 LYS HB3 H 0.958 . 2 624 65 65 LYS HG2 H 0.424 . 2 625 65 65 LYS HG3 H 0.424 . 2 626 65 65 LYS C C 175.955 . 1 627 65 65 LYS CA C 52.694 . 1 628 65 65 LYS CB C 35.768 . 1 629 65 65 LYS N N 120.570 . 1 630 66 66 GLU H H 8.105 . 1 631 66 66 GLU HA H 4.198 . 1 632 66 66 GLU HB2 H 2.048 . 2 633 66 66 GLU HB3 H 2.048 . 2 634 66 66 GLU HG2 H 2.339 . 2 635 66 66 GLU HG3 H 2.339 . 2 636 66 66 GLU C C 178.596 . 1 637 66 66 GLU CA C 55.757 . 1 638 66 66 GLU CB C 30.317 . 1 639 66 66 GLU CG C 35.188 . 1 640 66 66 GLU N N 118.563 . 1 641 67 67 ASP H H 8.947 . 1 642 67 67 ASP HA H 4.742 . 1 643 67 67 ASP HB2 H 2.589 . 2 644 67 67 ASP HB3 H 2.589 . 2 645 67 67 ASP C C 177.242 . 1 646 67 67 ASP CA C 57.874 . 1 647 67 67 ASP CB C 40.998 . 1 648 67 67 ASP N N 123.378 . 1 649 68 68 ASN H H 8.174 . 1 650 68 68 ASN HA H 4.551 . 1 651 68 68 ASN HB2 H 2.810 . 2 652 68 68 ASN HB3 H 2.616 . 2 653 68 68 ASN C C 175.246 . 1 654 68 68 ASN CA C 53.013 . 1 655 68 68 ASN CB C 37.929 . 1 656 68 68 ASN N N 111.133 . 1 657 69 69 ALA H H 7.204 . 1 658 69 69 ALA HA H 4.430 . 1 659 69 69 ALA HB H 1.273 . 1 660 69 69 ALA C C 175.802 . 1 661 69 69 ALA CA C 50.954 . 1 662 69 69 ALA CB C 20.234 . 1 663 69 69 ALA N N 122.453 . 1 664 70 70 ASN H H 9.005 . 1 665 70 70 ASN HA H 5.008 . 1 666 70 70 ASN HB2 H 2.846 . 2 667 70 70 ASN HB3 H 2.700 . 2 668 70 70 ASN HD21 H 6.988 . 2 669 70 70 ASN HD22 H 7.711 . 2 670 70 70 ASN C C 176.841 . 1 671 70 70 ASN CA C 51.406 . 1 672 70 70 ASN CB C 41.539 . 1 673 70 70 ASN N N 119.024 . 1 674 70 70 ASN ND2 N 112.888 . 1 675 71 71 TRP H H 9.499 . 1 676 71 71 TRP HA H 4.747 . 1 677 71 71 TRP HB2 H 3.276 . 2 678 71 71 TRP HB3 H 3.276 . 2 679 71 71 TRP HD1 H 7.418 . 1 680 71 71 TRP HE1 H 9.910 . 1 681 71 71 TRP HZ2 H 7.492 . 1 682 71 71 TRP C C 177.470 . 1 683 71 71 TRP CA C 61.027 . 1 684 71 71 TRP CB C 29.770 . 1 685 71 71 TRP CD1 C 124.962 . 1 686 71 71 TRP CZ2 C 112.301 . 1 687 71 71 TRP N N 126.397 . 1 688 72 72 ASN H H 8.937 . 1 689 72 72 ASN HA H 4.511 . 1 690 72 72 ASN HB2 H 2.834 . 2 691 72 72 ASN HB3 H 2.834 . 2 692 72 72 ASN C C 176.805 . 1 693 72 72 ASN CA C 56.024 . 1 694 72 72 ASN CB C 37.365 . 1 695 72 72 ASN N N 115.692 . 1 696 73 73 GLU H H 7.357 . 1 697 73 73 GLU HA H 4.391 . 1 698 73 73 GLU HB2 H 2.263 . 2 699 73 73 GLU HB3 H 2.263 . 2 700 73 73 GLU HG2 H 2.252 . 2 701 73 73 GLU HG3 H 2.252 . 2 702 73 73 GLU C C 179.215 . 1 703 73 73 GLU CA C 57.157 . 1 704 73 73 GLU CB C 30.612 . 1 705 73 73 GLU CG C 36.608 . 1 706 73 73 GLU N N 116.213 . 1 707 74 74 LEU H H 7.984 . 1 708 74 74 LEU HA H 4.188 . 1 709 74 74 LEU HB2 H 1.830 . 2 710 74 74 LEU HB3 H 1.467 . 2 711 74 74 LEU HD1 H 0.412 . 1 712 74 74 LEU HG H 1.546 . 1 713 74 74 LEU C C 179.245 . 1 714 74 74 LEU CA C 58.085 . 1 715 74 74 LEU CB C 44.123 . 1 716 74 74 LEU CD1 C 25.812 . 2 717 74 74 LEU CD2 C 24.657 . 2 718 74 74 LEU CG C 27.242 . 1 719 74 74 LEU N N 121.127 . 1 720 75 75 LEU H H 9.207 . 1 721 75 75 LEU HA H 4.570 . 1 722 75 75 LEU HB2 H 2.080 . 2 723 75 75 LEU HB3 H 1.647 . 2 724 75 75 LEU CA C 60.668 . 1 725 75 75 LEU CB C 39.050 . 1 726 75 75 LEU N N 119.425 . 1 727 76 76 PRO HA H 4.409 . 1 728 76 76 PRO HB2 H 2.356 . 2 729 76 76 PRO HB3 H 1.791 . 2 730 76 76 PRO HD2 H 3.617 . 2 731 76 76 PRO HD3 H 3.501 . 2 732 76 76 PRO HG2 H 2.116 . 2 733 76 76 PRO HG3 H 2.004 . 2 734 76 76 PRO C C 179.797 . 1 735 76 76 PRO CA C 65.933 . 1 736 76 76 PRO CB C 31.047 . 1 737 76 76 PRO CD C 50.399 . 1 738 76 76 PRO CG C 28.514 . 1 739 77 77 GLN H H 6.754 . 1 740 77 77 GLN HA H 4.204 . 1 741 77 77 GLN HB2 H 2.224 . 2 742 77 77 GLN HB3 H 2.224 . 2 743 77 77 GLN HG2 H 2.562 . 2 744 77 77 GLN HG3 H 2.562 . 2 745 77 77 GLN C C 179.293 . 1 746 77 77 GLN CA C 58.629 . 1 747 77 77 GLN CB C 30.569 . 1 748 77 77 GLN CG C 35.216 . 1 749 77 77 GLN N N 113.763 . 1 750 78 78 ILE H H 8.495 . 1 751 78 78 ILE HA H 3.411 . 1 752 78 78 ILE HB H 1.892 . 1 753 78 78 ILE HG2 H 0.873 . 1 754 78 78 ILE C C 178.185 . 1 755 78 78 ILE CA C 65.848 . 1 756 78 78 ILE CB C 38.221 . 1 757 78 78 ILE CG1 C 29.387 . 1 758 78 78 ILE CG2 C 15.641 . 1 759 78 78 ILE N N 123.926 . 1 760 79 79 GLU H H 8.752 . 1 761 79 79 GLU HA H 3.917 . 1 762 79 79 GLU HB2 H 2.043 . 2 763 79 79 GLU HB3 H 2.043 . 2 764 79 79 GLU HG2 H 2.363 . 2 765 79 79 GLU HG3 H 2.363 . 2 766 79 79 GLU C C 179.921 . 1 767 79 79 GLU CA C 60.407 . 1 768 79 79 GLU CB C 29.681 . 1 769 79 79 GLU CG C 36.734 . 1 770 79 79 GLU N N 119.033 . 1 771 80 80 ASN H H 8.064 . 1 772 80 80 ASN HA H 4.547 . 1 773 80 80 ASN HB2 H 2.879 . 2 774 80 80 ASN HB3 H 2.879 . 2 775 80 80 ASN C C 177.064 . 1 776 80 80 ASN CA C 55.810 . 1 777 80 80 ASN CB C 38.614 . 1 778 80 80 ASN N N 117.149 . 1 779 81 81 THR H H 7.889 . 1 780 81 81 THR HA H 3.869 . 1 781 81 81 THR HB H 4.130 . 1 782 81 81 THR HG2 H 0.902 . 1 783 81 81 THR C C 175.771 . 1 784 81 81 THR CA C 66.522 . 1 785 81 81 THR CB C 68.487 . 1 786 81 81 THR CG2 C 21.639 . 1 787 81 81 THR N N 115.042 . 1 788 82 82 PHE H H 7.510 . 1 789 82 82 PHE HA H 4.259 . 1 790 82 82 PHE HB2 H 3.252 . 2 791 82 82 PHE HB3 H 2.853 . 2 792 82 82 PHE HD1 H 7.245 . 3 793 82 82 PHE HD2 H 7.245 . 3 794 82 82 PHE C C 176.596 . 1 795 82 82 PHE CA C 60.309 . 1 796 82 82 PHE CB C 39.645 . 1 797 82 82 PHE N N 119.325 . 1 798 83 83 ALA H H 7.809 . 1 799 83 83 ALA HA H 4.283 . 1 800 83 83 ALA HB H 1.496 . 1 801 83 83 ALA C C 178.843 . 1 802 83 83 ALA CA C 54.045 . 1 803 83 83 ALA CB C 18.895 . 1 804 83 83 ALA N N 122.718 . 1 805 84 84 LYS H H 8.154 . 1 806 84 84 LYS HA H 4.209 . 1 807 84 84 LYS HB2 H 1.810 . 2 808 84 84 LYS HB3 H 1.810 . 2 809 84 84 LYS HE2 H 2.899 . 2 810 84 84 LYS HE3 H 2.899 . 2 811 84 84 LYS HG2 H 1.443 . 2 812 84 84 LYS C C 177.359 . 1 813 84 84 LYS CA C 57.244 . 1 814 84 84 LYS CB C 32.663 . 1 815 84 84 LYS CD C 28.980 . 1 816 84 84 LYS CE C 41.938 . 1 817 84 84 LYS CG C 25.017 . 1 818 84 84 LYS N N 118.786 . 1 819 85 85 SER H H 8.008 . 1 820 85 85 SER HA H 4.346 . 1 821 85 85 SER HB2 H 3.845 . 2 822 85 85 SER HB3 H 3.845 . 2 823 85 85 SER C C 174.538 . 1 824 85 85 SER CA C 59.102 . 1 825 85 85 SER CB C 63.579 . 1 826 85 85 SER N N 115.315 . 1 827 86 86 ASN H H 8.219 . 1 828 86 86 ASN HA H 4.713 . 1 829 86 86 ASN HB2 H 2.795 . 2 830 86 86 ASN HB3 H 2.795 . 2 831 86 86 ASN C C 175.351 . 1 832 86 86 ASN CA C 53.706 . 1 833 86 86 ASN CB C 38.902 . 1 834 86 86 ASN N N 120.040 . 1 835 87 87 LEU H H 8.011 . 1 836 87 87 LEU HA H 4.206 . 1 837 87 87 LEU HB2 H 1.561 . 2 838 87 87 LEU HB3 H 1.561 . 2 839 87 87 LEU C C 177.488 . 1 840 87 87 LEU CA C 55.714 . 1 841 87 87 LEU CB C 42.211 . 1 842 87 87 LEU CD1 C 24.843 . 2 843 87 87 LEU CD2 C 23.253 . 2 844 87 87 LEU CG C 26.638 . 1 845 87 87 LEU N N 121.439 . 1 846 88 88 GLU H H 8.154 . 1 847 88 88 GLU HA H 4.738 . 1 848 88 88 GLU HB2 H 1.858 . 2 849 88 88 GLU HB3 H 1.858 . 2 850 88 88 GLU HG2 H 2.146 . 2 851 88 88 GLU HG3 H 2.146 . 2 852 88 88 GLU CA C 56.651 . 1 853 88 88 GLU CB C 30.196 . 1 854 88 88 GLU N N 120.073 . 1 stop_ save_ save_GEL _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $GEL_s stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value DHN 3 ILE N 3 ILE H 1.728 $SPARKY ? ? . . DHN 4 ILE N 4 ILE H -5.168 $SPARKY ? ? . . DHN 7 SER N 7 SER H 5.61 $SPARKY ? ? . . DHN 8 GLU N 8 GLU H 5.18 $SPARKY ? ? . . DHN 13 ASN N 13 ASN H -14.152 $SPARKY ? ? . . DHN 14 THR N 14 THR H -6.102 $SPARKY ? ? . . DHN 15 MET N 15 MET H 2.618 $SPARKY ? ? . . DHN 16 LYS N 16 LYS H 3.684 $SPARKY ? ? . . DHN 17 VAL N 17 VAL H 3.512 $SPARKY ? ? . . DHN 18 SER N 18 SER H 4.83 $SPARKY ? ? . . DHN 19 LEU N 19 LEU H -6.612 $SPARKY ? ? . . DHN 28 PHE N 28 PHE H -0.382 $SPARKY ? ? . . DHN 29 THR N 29 THR H 2.016 $SPARKY ? ? . . DHN 32 THR N 32 THR H 3.18 $SPARKY ? ? . . DHN 35 GLN N 35 GLN H 8.212 $SPARKY ? ? . . DHN 36 GLU N 36 GLU H 9.242 $SPARKY ? ? . . DHN 38 GLN N 38 GLN H 9.322 $SPARKY ? ? . . DHN 40 GLU N 40 GLU H 4.466 $SPARKY ? ? . . DHN 43 ASN N 43 ASN H 5.604 $SPARKY ? ? . . DHN 45 LEU N 45 LEU H 11.474 $SPARKY ? ? . . DHN 46 PHE N 46 PHE H 4.928 $SPARKY ? ? . . DHN 47 GLU N 47 GLU H 9.004 $SPARKY ? ? . . DHN 48 ILE N 48 ILE H 8.252 $SPARKY ? ? . . DHN 50 GLY N 50 GLY H 4.604 $SPARKY ? ? . . DHN 52 LYS N 52 LYS H 4.558 $SPARKY ? ? . . DHN 53 SER N 53 SER H 4.92 $SPARKY ? ? . . DHN 54 ILE N 54 ILE H 4.918 $SPARKY ? ? . . DHN 55 PHE N 55 PHE H 4.682 $SPARKY ? ? . . DHN 56 TYR N 56 TYR H 2.946 $SPARKY ? ? . . DHN 57 VAL N 57 VAL H 3.204 $SPARKY ? ? . . DHN 59 ASP N 59 ASP H -9.698 $SPARKY ? ? . . DHN 60 PHE N 60 PHE H -0.432 $SPARKY ? ? . . DHN 61 ILE N 61 ILE H 3.216 $SPARKY ? ? . . DHN 62 SER N 62 SER H 5.362 $SPARKY ? ? . . DHN 63 ILE N 63 ILE H 5.872 $SPARKY ? ? . . DHN 64 ASP N 64 ASP H 1.518 $SPARKY ? ? . . DHN 67 ASP N 67 ASP H 0.594 $SPARKY ? ? . . DHN 68 ASN N 68 ASN H 4.15 $SPARKY ? ? . . DHN 69 ALA N 69 ALA H -0.114 $SPARKY ? ? . . DHN 70 ASN N 70 ASN H -10.742 $SPARKY ? ? . . DHN 71 TRP N 71 TRP H -15.004 $SPARKY ? ? . . DHN 72 ASN N 72 ASN H -9.62 $SPARKY ? ? . . DHN 73 GLU N 73 GLU H -15.85 $SPARKY ? ? . . DHN 74 LEU N 74 LEU H -16.52 $SPARKY ? ? . . DHN 75 LEU N 75 LEU H -5.644 $SPARKY ? ? . . DHN 77 GLN N 77 GLN H -14.012 $SPARKY ? ? . . DHN 78 ILE N 78 ILE H -5.986 $SPARKY ? ? . . DHN 79 GLU N 79 GLU H 1.518 $SPARKY ? ? . . DHN 82 PHE N 82 PHE H -2.354 $SPARKY ? ? . . DHN 83 ALA N 83 ALA H 2.836 $SPARKY ? ? . . DHN 84 LYS N 84 LYS H -3.432 $SPARKY ? ? . . DHN 85 SER N 85 SER H -4.67 $SPARKY ? ? . . DHN 86 ASN N 86 ASN H 1.998 $SPARKY ? ? . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_ save_Bicelle _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $Bicelle_s stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value DHN 2 GLU N 2 GLU H 0.408 $SPARKY ? ? . . DHN 3 ILE N 3 ILE H 3 $SPARKY ? ? . . DHN 7 SER N 7 SER H 7.704 $SPARKY ? ? . . DHN 8 GLU N 8 GLU H 9.884 $SPARKY ? ? . . DHN 9 THR N 9 THR H 3.782 $SPARKY ? ? . . DHN 11 ASN N 11 ASN H -6.69 $SPARKY ? ? . . DHN 13 ASN N 13 ASN H -7.69 $SPARKY ? ? . . DHN 14 THR N 14 THR H -4.062 $SPARKY ? ? . . DHN 15 MET N 15 MET H 3.588 $SPARKY ? ? . . DHN 16 LYS N 16 LYS H 5.454 $SPARKY ? ? . . DHN 17 VAL N 17 VAL H 8.628 $SPARKY ? ? . . DHN 18 SER N 18 SER H 4.956 $SPARKY ? ? . . DHN 19 LEU N 19 LEU H -2.356 $SPARKY ? ? . . DHN 20 SER N 20 SER H -0.72 $SPARKY ? ? . . DHN 25 ASP N 25 ASP H 0.912 $SPARKY ? ? . . DHN 26 ASN N 26 ASN H 3.884 $SPARKY ? ? . . DHN 29 THR N 29 THR H 8.078 $SPARKY ? ? . . DHN 34 ALA N 34 ALA H 2.046 $SPARKY ? ? . . DHN 35 GLN N 35 GLN H 10.138 $SPARKY ? ? . . DHN 36 GLU N 36 GLU H 9.232 $SPARKY ? ? . . DHN 38 GLN N 38 GLN H 2.118 $SPARKY ? ? . . DHN 40 GLU N 40 GLU H -3.136 $SPARKY ? ? . . DHN 43 ASN N 43 ASN H -1.972 $SPARKY ? ? . . DHN 45 LEU N 45 LEU H 1.428 $SPARKY ? ? . . DHN 46 PHE N 46 PHE H -3.758 $SPARKY ? ? . . DHN 47 GLU N 47 GLU H 5.214 $SPARKY ? ? . . DHN 48 ILE N 48 ILE H 0.09 $SPARKY ? ? . . DHN 50 GLY N 50 GLY H 9.618 $SPARKY ? ? . . DHN 52 LYS N 52 LYS H 6.324 $SPARKY ? ? . . DHN 53 SER N 53 SER H 8.63 $SPARKY ? ? . . DHN 54 ILE N 54 ILE H 8.612 $SPARKY ? ? . . DHN 55 PHE N 55 PHE H 6.554 $SPARKY ? ? . . DHN 56 TYR N 56 TYR H 9.562 $SPARKY ? ? . . DHN 57 VAL N 57 VAL H 6.21 $SPARKY ? ? . . DHN 59 ASP N 59 ASP H -8.786 $SPARKY ? ? . . DHN 60 PHE N 60 PHE H 4.384 $SPARKY ? ? . . DHN 61 ILE N 61 ILE H 7.256 $SPARKY ? ? . . DHN 62 SER N 62 SER H 7.186 $SPARKY ? ? . . DHN 63 ILE N 63 ILE H 9.256 $SPARKY ? ? . . DHN 64 ASP N 64 ASP H 0.998 $SPARKY ? ? . . DHN 66 GLU N 66 GLU H -4.508 $SPARKY ? ? . . DHN 67 ASP N 67 ASP H 8.108 $SPARKY ? ? . . DHN 68 ASN N 68 ASN H 8.168 $SPARKY ? ? . . DHN 72 ASN N 72 ASN H -8.89 $SPARKY ? ? . . DHN 73 GLU N 73 GLU H -7.488 $SPARKY ? ? . . DHN 74 LEU N 74 LEU H -11.78 $SPARKY ? ? . . DHN 75 LEU N 75 LEU H -7.592 $SPARKY ? ? . . DHN 77 GLN N 77 GLN H -11.22 $SPARKY ? ? . . DHN 78 ILE N 78 ILE H -7.508 $SPARKY ? ? . . DHN 79 GLU N 79 GLU H -4.842 $SPARKY ? ? . . DHN 82 PHE N 82 PHE H -5.328 $SPARKY ? ? . . DHN 83 ALA N 83 ALA H -1.98 $SPARKY ? ? . . DHN 85 SER N 85 SER H -3.912 $SPARKY ? ? . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_