data_17301 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of an Archaeal DNA Binding Protein Sso7c4 ; _BMRB_accession_number 17301 _BMRB_flat_file_name bmr17301.str _Entry_type original _Submission_date 2010-11-16 _Accession_date 2010-11-16 _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 Hsu Chun-Hua . . 2 Wang Andrew H.J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 347 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-13 update BMRB 'update entry citation' 2011-06-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The DNA-recognition fold of Sso7c4 suggests a new member of SpoVT-AbrB superfamily from archaea.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21546550 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hsu Chun-Hua . . 2 Wang 'Andrew H-J' . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 39 _Journal_issue 15 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6764 _Page_last 6774 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Sso7c4 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Sso7c4, Subunit 1' $Sso7c4 'Sso7c4, Subunit 2' $Sso7c4 stop_ _System_molecular_weight 12284 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details homodimer save_ ######################## # Monomeric polymers # ######################## save_Sso7c4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sso7c4 _Molecular_mass 6142 _Mol_thiol_state 'not present' loop_ _Biological_function 'DNA Binding Protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; AVEEIVKVSRNYQVTIPAKV RQKFQIKEGDLVKVTFDESE GVVKIQLLKEPWK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ALA 2 3 VAL 3 4 GLU 4 5 GLU 5 6 ILE 6 7 VAL 7 8 LYS 8 9 VAL 9 10 SER 10 11 ARG 11 12 ASN 12 13 TYR 13 14 GLN 14 15 VAL 15 16 THR 16 17 ILE 17 18 PRO 18 19 ALA 19 20 LYS 20 21 VAL 21 22 ARG 22 23 GLN 23 24 LYS 24 25 PHE 25 26 GLN 26 27 ILE 27 28 LYS 28 29 GLU 29 30 GLY 30 31 ASP 31 32 LEU 32 33 VAL 33 34 LYS 34 35 VAL 35 36 THR 36 37 PHE 37 38 ASP 38 39 GLU 39 40 SER 40 41 GLU 41 42 GLY 42 43 VAL 43 44 VAL 44 45 LYS 45 46 ILE 46 47 GLN 47 48 LEU 48 49 LEU 49 50 LYS 50 51 GLU 51 52 PRO 52 53 TRP 53 54 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 2L66 "The Dna-Recognition Fold Of Sso7c4 Suggests A New Member Of Spovt-Abrb Superfamily From Archaea" 100.00 53 100.00 100.00 2.64e-27 GB ACP36221 "transcriptional regulator, AbrB family [Sulfolobus islandicus L.S.2.15]" 100.00 54 98.11 100.00 5.33e-27 GB ACP38810 "transcriptional regulator, AbrB family [Sulfolobus islandicus M.14.25]" 100.00 54 98.11 100.00 5.33e-27 GB ACP46446 "transcriptional regulator, AbrB family [Sulfolobus islandicus Y.G.57.14]" 100.00 54 98.11 100.00 5.33e-27 GB ACP47847 "transcriptional regulator, AbrB family [Sulfolobus islandicus Y.N.15.51]" 100.00 54 98.11 100.00 5.33e-27 GB ACP56015 "transcriptional regulator, AbrB family [Sulfolobus islandicus M.16.27]" 100.00 54 98.11 100.00 5.33e-27 REF WP_012712036 "AbrB family transcriptional regulator [Sulfolobus islandicus]" 100.00 54 98.11 100.00 5.33e-27 REF WP_014511480 "AbrB family transcriptional regulator [Sulfolobus solfataricus]" 100.00 54 100.00 100.00 2.17e-27 REF WP_029552626 "AbrB family transcriptional regulator [Sulfolobus solfataricus]" 92.45 49 97.96 100.00 2.35e-24 SP P81552 "RecName: Full=Repressor-like protein SSo7c4" 90.57 56 97.92 97.92 2.31e-22 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Sso7c4 'Sulfolobus solfataricus' 2287 Archaea . Sulfolobus solfataricus 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 $Sso7c4 'recombinant technology' . Escherichia coli BL21(DE3) pET-30 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 $Sso7c4 1.5 mM '[U-99% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sso7c4 1 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.2 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 5.0 . pH pressure 1 . atm temperature 310 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 $entry_citation $entry_citation 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_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Sso7c4, Subunit 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 2 VAL H H 8.665 0.02 1 2 3 2 VAL HA H 4.207 0.02 1 3 3 2 VAL HB H 2.163 0.02 1 4 3 2 VAL HG1 H 1.039 0.02 1 5 3 2 VAL HG2 H 0.918 0.02 1 6 3 2 VAL N N 120.951 0.2 1 7 4 3 GLU H H 8.246 0.02 1 8 4 3 GLU HA H 5.317 0.02 1 9 4 3 GLU HB2 H 1.937 0.02 1 10 4 3 GLU HB3 H 1.811 0.02 1 11 4 3 GLU HG2 H 2.075 0.02 1 12 4 3 GLU HG3 H 2.075 0.02 1 13 4 3 GLU N N 124.001 0.02 1 14 5 4 GLU H H 8.717 0.02 1 15 5 4 GLU HA H 4.603 0.02 1 16 5 4 GLU HB2 H 1.904 0.02 1 17 5 4 GLU HB3 H 1.904 0.02 1 18 5 4 GLU HG2 H 2.216 0.02 1 19 5 4 GLU HG3 H 2.216 0.02 1 20 5 4 GLU N N 121.111 0.2 1 21 6 5 ILE H H 8.479 0.02 1 22 6 5 ILE HA H 4.957 0.02 1 23 6 5 ILE HB H 1.750 0.02 1 24 6 5 ILE HG12 H 1.019 0.02 1 25 6 5 ILE HG13 H 1.515 0.02 1 26 6 5 ILE HG2 H 0.876 0.02 1 27 6 5 ILE HD1 H 0.807 0.02 1 28 6 5 ILE N N 124.243 0.2 1 29 7 6 VAL H H 9.112 0.02 1 30 7 6 VAL HA H 4.558 0.02 1 31 7 6 VAL HB H 2.073 0.02 1 32 7 6 VAL HG1 H 1.006 0.02 1 33 7 6 VAL HG2 H 0.876 0.02 1 34 7 6 VAL N N 125.037 0.2 1 35 8 7 LYS H H 8.203 0.02 1 36 8 7 LYS HA H 5.086 0.02 1 37 8 7 LYS HB2 H 2.116 0.02 1 38 8 7 LYS HB3 H 2.116 0.02 1 39 8 7 LYS HG2 H 1.292 0.02 1 40 8 7 LYS HG3 H 1.292 0.02 1 41 8 7 LYS HD2 H 1.589 0.02 1 42 8 7 LYS HD3 H 1.589 0.02 1 43 8 7 LYS HE2 H 2.659 0.02 1 44 8 7 LYS HE3 H 2.659 0.02 1 45 8 7 LYS N N 122.105 0.2 1 46 9 8 VAL H H 9.201 0.02 1 47 9 8 VAL HA H 3.790 0.02 1 48 9 8 VAL HB H 2.201 0.02 1 49 9 8 VAL HG1 H 0.911 0.02 1 50 9 8 VAL HG2 H 0.911 0.02 1 51 9 8 VAL N N 127.509 0.2 1 52 10 9 SER H H 8.906 0.02 1 53 10 9 SER HA H 4.660 0.02 1 54 10 9 SER HB2 H 4.052 0.02 1 55 10 9 SER HB3 H 4.052 0.02 1 56 10 9 SER N N 126.405 0.2 1 57 11 10 ARG H H 8.169 0.02 1 58 11 10 ARG HA H 3.762 0.02 1 59 11 10 ARG HB2 H 1.745 0.02 1 60 11 10 ARG HB3 H 1.632 0.02 1 61 11 10 ARG HG2 H 1.544 0.02 1 62 11 10 ARG HG3 H 1.523 0.02 1 63 11 10 ARG HD2 H 3.135 0.02 1 64 11 10 ARG HD3 H 3.135 0.02 1 65 11 10 ARG N N 119.047 0.2 1 66 12 11 ASN H H 8.656 0.02 1 67 12 11 ASN HA H 4.222 0.02 1 68 12 11 ASN HB2 H 2.934 0.02 1 69 12 11 ASN HB3 H 2.747 0.02 1 70 12 11 ASN HD21 H 7.448 0.02 1 71 12 11 ASN HD22 H 6.780 0.02 1 72 12 11 ASN ND2 N 112.791 0.2 1 73 13 12 TYR H H 7.678 0.02 1 74 13 12 TYR HA H 3.466 0.02 1 75 13 12 TYR HB2 H 3.315 0.02 1 76 13 12 TYR HB3 H 2.917 0.02 1 77 13 12 TYR HD1 H 6.708 0.02 1 78 13 12 TYR HD2 H 6.708 0.02 1 79 13 12 TYR HE1 H 6.910 0.02 1 80 13 12 TYR HE2 H 6.327 0.02 1 81 13 12 TYR N N 111.197 0.2 1 82 14 13 GLN H H 6.856 0.02 1 83 14 13 GLN HA H 5.081 0.02 1 84 14 13 GLN HB2 H 1.814 0.02 1 85 14 13 GLN HB3 H 1.542 0.02 1 86 14 13 GLN HG2 H 2.247 0.02 1 87 14 13 GLN HG3 H 2.053 0.02 1 88 14 13 GLN HE21 H 7.130 0.02 1 89 14 13 GLN HE22 H 6.606 0.02 1 90 14 13 GLN N N 113.607 0.2 1 91 14 13 GLN NE2 N 110.694 0.2 1 92 15 14 VAL H H 8.621 0.02 1 93 15 14 VAL HA H 4.440 0.02 1 94 15 14 VAL HB H 1.850 0.02 1 95 15 14 VAL HG1 H 0.822 0.02 1 96 15 14 VAL HG2 H 0.784 0.02 1 97 15 14 VAL N N 119.437 0.2 1 98 16 15 THR H H 8.190 0.02 1 99 16 15 THR HA H 5.302 0.02 1 100 16 15 THR HB H 3.936 0.02 1 101 16 15 THR HG2 H 1.114 0.02 1 102 16 15 THR N N 124.322 0.2 1 103 17 16 ILE H H 8.350 0.02 1 104 17 16 ILE HA H 4.450 0.02 1 105 17 16 ILE HB H 2.189 0.02 1 106 17 16 ILE HG12 H 0.880 0.02 1 107 17 16 ILE HG13 H 0.859 0.02 1 108 17 16 ILE HG2 H 0.855 0.02 1 109 17 16 ILE HD1 H 0.660 0.02 1 110 17 16 ILE N N 125.335 0.2 1 111 18 17 PRO HA H 4.407 0.02 1 112 18 17 PRO HB2 H 2.369 0.02 1 113 18 17 PRO HB3 H 2.014 0.02 1 114 18 17 PRO HG2 H 1.806 0.02 1 115 18 17 PRO HG3 H 1.727 0.02 1 116 18 17 PRO HD2 H 4.509 0.02 1 117 18 17 PRO HD3 H 4.206 0.02 1 118 19 18 ALA H H 6.793 0.02 1 119 19 18 ALA HA H 3.608 0.02 1 120 19 18 ALA HB H 1.378 0.02 1 121 19 18 ALA N N 125.454 0.2 1 122 20 19 LYS H H 9.178 0.02 1 123 20 19 LYS HA H 3.974 0.02 1 124 20 19 LYS HB2 H 1.799 0.02 1 125 20 19 LYS HB3 H 1.654 0.02 1 126 20 19 LYS HG2 H 1.386 0.02 1 127 20 19 LYS HG3 H 1.386 0.02 1 128 20 19 LYS HD2 H 1.486 0.02 1 129 20 19 LYS HD3 H 1.486 0.02 1 130 20 19 LYS HE2 H 3.014 0.02 1 131 20 19 LYS HE3 H 3.014 0.02 1 132 20 19 LYS N N 116.398 0.2 1 133 21 20 VAL H H 6.952 0.02 1 134 21 20 VAL HA H 3.497 0.02 1 135 21 20 VAL HB H 1.983 0.02 1 136 21 20 VAL HG1 H 0.822 0.02 1 137 21 20 VAL HG2 H 0.710 0.02 1 138 21 20 VAL N N 117.177 0.2 1 139 22 21 ARG H H 7.961 0.02 1 140 22 21 ARG HA H 4.368 0.02 1 141 22 21 ARG HB2 H 1.819 0.02 1 142 22 21 ARG HB3 H 1.729 0.02 1 143 22 21 ARG HG2 H 1.356 0.02 1 144 22 21 ARG HG3 H 1.356 0.02 1 145 22 21 ARG HD2 H 2.659 0.02 1 146 22 21 ARG HD3 H 2.564 0.02 1 147 22 21 ARG HE H 6.523 0.02 1 148 22 21 ARG N N 119.066 0.2 1 149 23 22 GLN H H 7.090 0.02 1 150 23 22 GLN HA H 3.907 0.02 1 151 23 22 GLN HB2 H 1.965 0.02 1 152 23 22 GLN HB3 H 1.965 0.02 1 153 23 22 GLN HG2 H 2.483 0.02 1 154 23 22 GLN HG3 H 2.337 0.02 1 155 23 22 GLN HE21 H 7.375 0.02 1 156 23 22 GLN HE22 H 6.773 0.02 1 157 23 22 GLN N N 116.313 0.2 1 158 23 22 GLN NE2 N 111.495 0.2 1 159 24 23 LYS H H 6.992 0.02 1 160 24 23 LYS HA H 4.188 0.02 1 161 24 23 LYS HB2 H 1.607 0.02 1 162 24 23 LYS HB3 H 1.519 0.02 1 163 24 23 LYS HG2 H 1.068 0.02 1 164 24 23 LYS HG3 H 1.018 0.02 1 165 24 23 LYS HD2 H 1.046 0.02 1 166 24 23 LYS HD3 H 1.046 0.02 1 167 24 23 LYS HE2 H 2.959 0.02 1 168 24 23 LYS HE3 H 2.959 0.02 1 169 24 23 LYS N N 114.168 0.2 1 170 25 24 PHE H H 7.674 0.02 1 171 25 24 PHE HA H 4.436 0.02 1 172 25 24 PHE HB2 H 2.711 0.02 1 173 25 24 PHE HB3 H 2.087 0.02 1 174 25 24 PHE HD1 H 7.082 0.02 1 175 25 24 PHE HD2 H 7.082 0.02 1 176 25 24 PHE HE1 H 7.216 0.02 1 177 25 24 PHE HE2 H 7.216 0.02 1 178 25 24 PHE HZ H 6.898 0.02 1 179 25 24 PHE N N 123.476 0.2 1 180 26 25 GLN H H 7.709 0.02 1 181 26 25 GLN HA H 4.166 0.02 1 182 26 25 GLN HB2 H 1.813 0.02 1 183 26 25 GLN HB3 H 1.813 0.02 1 184 26 25 GLN HG2 H 2.164 0.02 1 185 26 25 GLN HG3 H 2.164 0.02 1 186 26 25 GLN HE21 H 7.224 0.02 1 187 26 25 GLN HE22 H 6.656 0.02 1 188 26 25 GLN N N 121.953 0.2 1 189 26 25 GLN NE2 N 111.287 0.2 1 190 27 26 ILE H H 7.470 0.02 1 191 27 26 ILE HA H 4.485 0.02 1 192 27 26 ILE HB H 2.897 0.02 1 193 27 26 ILE HG12 H 1.686 0.02 1 194 27 26 ILE HG13 H 1.582 0.02 1 195 27 26 ILE HG2 H 1.164 0.02 1 196 27 26 ILE HD1 H 0.538 0.02 1 197 27 26 ILE N N 118.035 0.2 1 198 28 27 LYS H H 8.724 0.02 1 199 28 27 LYS HA H 4.717 0.02 1 200 28 27 LYS HB2 H 2.227 0.02 1 201 28 27 LYS HB3 H 2.227 0.02 1 202 28 27 LYS HG2 H 1.903 0.02 1 203 28 27 LYS HG3 H 1.842 0.02 1 204 28 27 LYS HD2 H 1.760 0.02 1 205 28 27 LYS HD3 H 1.760 0.02 1 206 28 27 LYS HE2 H 2.995 0.02 1 207 28 27 LYS HE3 H 2.995 0.02 1 208 28 27 LYS N N 121.505 0.2 1 209 29 28 GLU H H 8.295 0.02 1 210 29 28 GLU HA H 3.390 0.02 1 211 29 28 GLU HB2 H 1.578 0.02 1 212 29 28 GLU HB3 H 1.435 0.02 1 213 29 28 GLU HG2 H 1.772 0.02 1 214 29 28 GLU HG3 H 1.772 0.02 1 215 29 28 GLU N N 120.400 0.2 1 216 30 29 GLY H H 8.647 0.02 1 217 30 29 GLY HA2 H 4.404 0.02 1 218 30 29 GLY HA3 H 3.438 0.02 1 219 30 29 GLY N N 114.389 0.2 1 220 31 30 ASP H H 7.852 0.02 1 221 31 30 ASP HA H 4.563 0.02 1 222 31 30 ASP HB2 H 2.724 0.02 1 223 31 30 ASP HB3 H 2.455 0.02 1 224 31 30 ASP N N 120.946 0.2 1 225 32 31 LEU H H 8.291 0.02 1 226 32 31 LEU HA H 5.053 0.02 1 227 32 31 LEU HB2 H 1.765 0.02 1 228 32 31 LEU HB3 H 1.765 0.02 1 229 32 31 LEU HG H 1.178 0.02 1 230 32 31 LEU HD1 H 0.739 0.02 1 231 32 31 LEU N N 119.508 0.2 1 232 33 32 VAL H H 9.071 0.02 1 233 33 32 VAL HA H 4.850 0.02 1 234 33 32 VAL HB H 1.786 0.02 1 235 33 32 VAL HG1 H 0.864 0.02 1 236 33 32 VAL HG2 H 0.726 0.02 1 237 33 32 VAL N N 121.727 0.2 1 238 34 33 LYS H H 9.028 0.02 1 239 34 33 LYS HA H 4.823 0.02 1 240 34 33 LYS HB2 H 1.678 0.02 1 241 34 33 LYS HB3 H 1.573 0.02 1 242 34 33 LYS HG2 H 1.248 0.02 1 243 34 33 LYS HG3 H 1.014 0.02 1 244 34 33 LYS HD2 H 1.448 0.02 1 245 34 33 LYS HD3 H 1.448 0.02 1 246 34 33 LYS HE2 H 2.794 0.02 1 247 34 33 LYS HE3 H 2.794 0.02 1 248 34 33 LYS N N 121.797 0.2 1 249 35 34 VAL H H 9.104 0.02 1 250 35 34 VAL HA H 4.838 0.02 1 251 35 34 VAL HB H 1.988 0.02 1 252 35 34 VAL HG1 H 1.005 0.02 1 253 35 34 VAL HG2 H 0.885 0.02 1 254 35 34 VAL N N 128.433 0.2 1 255 36 35 THR H H 8.997 0.02 1 256 36 35 THR HA H 5.199 0.02 1 257 36 35 THR HB H 3.913 0.02 1 258 36 35 THR HG2 H 1.119 0.02 1 259 36 35 THR N N 119.705 0.2 1 260 37 36 PHE H H 8.588 0.02 1 261 37 36 PHE HA H 4.891 0.02 1 262 37 36 PHE HB2 H 2.961 0.02 1 263 37 36 PHE HB3 H 2.791 0.02 1 264 37 36 PHE HD1 H 6.882 0.02 1 265 37 36 PHE HD2 H 6.882 0.02 1 266 37 36 PHE HE1 H 7.183 0.02 1 267 37 36 PHE HE2 H 7.183 0.02 1 268 37 36 PHE HZ H 7.385 0.02 1 269 37 36 PHE N N 122.774 0.2 1 270 38 37 ASP H H 8.199 0.02 1 271 38 37 ASP HA H 4.605 0.02 1 272 38 37 ASP HB2 H 2.647 0.02 1 273 38 37 ASP HB3 H 2.111 0.02 1 274 38 37 ASP N N 129.206 0.2 1 275 39 38 GLU H H 8.743 0.02 1 276 39 38 GLU HA H 3.748 0.02 1 277 39 38 GLU HB2 H 2.104 0.02 1 278 39 38 GLU HB3 H 1.987 0.02 1 279 39 38 GLU HG2 H 2.408 0.02 1 280 39 38 GLU HG3 H 2.362 0.02 1 281 39 38 GLU N N 125.822 0.2 1 282 40 39 SER H H 8.245 0.02 1 283 40 39 SER HA H 4.263 0.02 1 284 40 39 SER HB2 H 3.915 0.02 1 285 40 39 SER HB3 H 3.915 0.02 1 286 40 39 SER N N 115.522 0.2 1 287 41 40 GLU H H 7.575 0.02 1 288 41 40 GLU HA H 4.268 0.02 1 289 41 40 GLU HB2 H 1.932 0.02 1 290 41 40 GLU HB3 H 1.627 0.02 1 291 41 40 GLU HG2 H 2.229 0.02 1 292 41 40 GLU HG3 H 2.123 0.02 1 293 41 40 GLU N N 119.161 0.2 1 294 42 41 GLY H H 8.181 0.02 1 295 42 41 GLY HA2 H 4.048 0.02 1 296 42 41 GLY HA3 H 3.717 0.02 1 297 42 41 GLY N N 108.749 0.2 1 298 43 42 VAL H H 6.669 0.02 1 299 43 42 VAL HA H 4.855 0.02 1 300 43 42 VAL HB H 2.064 0.02 1 301 43 42 VAL HG1 H 0.843 0.02 1 302 43 42 VAL HG2 H 0.575 0.02 1 303 43 42 VAL N N 108.920 0.2 1 304 44 43 VAL H H 7.828 0.02 1 305 44 43 VAL HA H 4.637 0.02 1 306 44 43 VAL HB H 1.366 0.02 1 307 44 43 VAL HG1 H 0.647 0.02 1 308 44 43 VAL HG2 H 0.084 0.02 1 309 44 43 VAL N N 121.598 0.2 1 310 45 44 LYS H H 9.034 0.02 1 311 45 44 LYS HA H 5.328 0.02 1 312 45 44 LYS HB2 H 1.576 0.02 1 313 45 44 LYS HB3 H 1.576 0.02 1 314 45 44 LYS HG2 H 1.237 0.02 1 315 45 44 LYS HG3 H 1.009 0.02 1 316 45 44 LYS HD2 H 1.439 0.02 1 317 45 44 LYS HD3 H 1.439 0.02 1 318 45 44 LYS HE2 H 2.594 0.02 1 319 45 44 LYS HE3 H 2.594 0.02 1 320 45 44 LYS N N 125.796 0.2 1 321 46 45 ILE H H 9.155 0.02 1 322 46 45 ILE HA H 5.066 0.02 1 323 46 45 ILE HB H 1.569 0.02 1 324 46 45 ILE HG12 H 0.985 0.02 1 325 46 45 ILE HG13 H 0.985 0.02 1 326 46 45 ILE HG2 H 0.855 0.02 1 327 46 45 ILE HD1 H 0.638 0.02 1 328 46 45 ILE N N 121.923 0.2 1 329 47 46 GLN H H 8.752 0.02 1 330 47 46 GLN HA H 5.153 0.02 1 331 47 46 GLN HB2 H 2.099 0.02 1 332 47 46 GLN HB3 H 1.975 0.02 1 333 47 46 GLN HG2 H 2.374 0.02 1 334 47 46 GLN HG3 H 2.374 0.02 1 335 47 46 GLN HE21 H 7.444 0.02 1 336 47 46 GLN HE22 H 6.891 0.02 1 337 47 46 GLN N N 124.304 0.2 1 338 47 46 GLN NE2 N 111.574 0.2 1 339 48 47 LEU H H 8.966 0.02 1 340 48 47 LEU HA H 4.394 0.02 1 341 48 47 LEU HB2 H 1.550 0.02 1 342 48 47 LEU HB3 H 1.482 0.02 1 343 48 47 LEU HG H 0.806 0.02 1 344 48 47 LEU HD1 H 0.702 0.02 1 345 48 47 LEU HD2 H 0.531 0.02 1 346 48 47 LEU N N 125.439 0.2 1 347 49 48 LEU H H 9.070 0.02 1 348 49 48 LEU HA H 5.023 0.02 1 349 49 48 LEU HB2 H 1.686 0.02 1 350 49 48 LEU HB3 H 1.686 0.02 1 351 49 48 LEU HG H 1.469 0.02 1 352 49 48 LEU HD1 H 1.239 0.02 1 353 49 48 LEU HD2 H 1.117 0.02 1 354 49 48 LEU N N 113.491 0.2 1 355 50 49 LYS H H 8.288 0.02 1 356 50 49 LYS HA H 4.398 0.02 1 357 50 49 LYS HB2 H 1.802 0.02 1 358 50 49 LYS HB3 H 1.777 0.02 1 359 50 49 LYS HG2 H 1.178 0.02 1 360 50 49 LYS HG3 H 1.178 0.02 1 361 50 49 LYS HD2 H 1.579 0.02 1 362 50 49 LYS HD3 H 1.446 0.02 1 363 50 49 LYS HE2 H 2.995 0.02 1 364 50 49 LYS HE3 H 2.995 0.02 1 365 50 49 LYS N N 125.014 0.2 1 366 51 50 GLU H H 7.989 0.02 1 367 51 50 GLU HA H 4.416 0.02 1 368 51 50 GLU HB2 H 1.404 0.02 1 369 51 50 GLU HB3 H 1.404 0.02 1 370 51 50 GLU HG2 H 1.821 0.02 1 371 51 50 GLU HG3 H 1.679 0.02 1 372 51 50 GLU N N 122.864 0.2 1 373 52 51 PRO HA H 4.311 0.02 1 374 52 51 PRO HB2 H 2.153 0.02 1 375 52 51 PRO HB3 H 1.795 0.02 1 376 52 51 PRO HG2 H 1.919 0.02 1 377 52 51 PRO HG3 H 1.919 0.02 1 378 52 51 PRO HD2 H 3.667 0.02 1 379 52 51 PRO HD3 H 3.524 0.02 1 380 53 52 TRP H H 7.599 0.02 1 381 53 52 TRP HA H 4.669 0.02 1 382 53 52 TRP HB2 H 3.288 0.02 1 383 53 52 TRP HB3 H 3.288 0.02 1 384 53 52 TRP HD1 H 7.215 0.02 1 385 53 52 TRP HE1 H 10.163 0.02 1 386 53 52 TRP HE3 H 7.645 0.02 1 387 53 52 TRP HZ2 H 7.493 0.02 1 388 53 52 TRP HZ3 H 7.137 0.02 1 389 53 52 TRP HH2 H 7.224 0.02 1 390 53 52 TRP N N 119.344 0.2 1 391 53 52 TRP NE1 N 129.777 0.2 1 392 54 53 LYS H H 7.350 0.02 1 393 54 53 LYS HA H 4.063 0.02 1 394 54 53 LYS HB2 H 1.696 0.02 1 395 54 53 LYS HB3 H 1.696 0.02 1 396 54 53 LYS HG2 H 1.415 0.02 1 397 54 53 LYS HG3 H 1.415 0.02 1 398 54 53 LYS HD2 H 1.150 0.02 1 399 54 53 LYS HD3 H 1.150 0.02 1 400 54 53 LYS HE2 H 3.020 0.02 1 401 54 53 LYS HE3 H 3.020 0.02 1 402 54 53 LYS N N 127.575 0.2 1 stop_ save_