data_18400 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RNA structural dynamics are modulated through anti-folding by chaperones ; _BMRB_accession_number 18400 _BMRB_flat_file_name bmr18400.str _Entry_type original _Submission_date 2012-04-15 _Accession_date 2012-04-15 _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 Fuertig Boris . . 2 Doetsch Martina . . 3 Stampfl Sabine . . 4 Kontaxis Georg . . 5 Schroeder Renee . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 270 "13C chemical shifts" 182 "15N chemical shifts" 43 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-31 original author . stop_ _Original_release_date 2012-05-31 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chaperones modulate RNA structural dynamics through anti-folding' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fuertig Boris . . 2 Doetsch Martina . . 3 Stampfl Sabine . . 4 Kontaxis Georg . . 5 Schroeder Renee . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CTD-StpA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CTD-StpA $CTD-StpA 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_CTD-StpA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CTD-StpA _Molecular_mass 5039.755 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 45 _Mol_residue_sequence ; RQPRPAKYKFTDVNGETKTW TGQGRTPKPIAQALAEGKSL DDFLI ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 GLN 3 PRO 4 ARG 5 PRO 6 ALA 7 LYS 8 TYR 9 LYS 10 PHE 11 THR 12 ASP 13 VAL 14 ASN 15 GLY 16 GLU 17 THR 18 LYS 19 THR 20 TRP 21 THR 22 GLY 23 GLN 24 GLY 25 ARG 26 THR 27 PRO 28 LYS 29 PRO 30 ILE 31 ALA 32 GLN 33 ALA 34 LEU 35 ALA 36 GLU 37 GLY 38 LYS 39 SER 40 LEU 41 ASP 42 ASP 43 PHE 44 LEU 45 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 2LRX "Rna Structural Dynamics Are Modulated Through Anti-folding By Chaperones" 100.00 45 100.00 100.00 1.55e-23 DBJ BAA16535 "DNA binding protein, nucleoid-associated [Escherichia coli str. K12 substr. W3110]" 100.00 134 100.00 100.00 4.28e-24 DBJ BAB36953 "DNA-binding protein [Escherichia coli O157:H7 str. Sakai]" 100.00 134 100.00 100.00 4.28e-24 DBJ BAG78446 "DNA-bending protein [Escherichia coli SE11]" 100.00 134 100.00 100.00 4.28e-24 DBJ BAI26931 "DNA binding protein StpA, nucleoid-associated [Escherichia coli O26:H11 str. 11368]" 100.00 134 100.00 100.00 4.28e-24 DBJ BAI31961 "DNA binding protein StpA, nucleoid-associated [Escherichia coli O103:H2 str. 12009]" 100.00 134 100.00 100.00 4.28e-24 EMBL CAA49146 "H-NS-like protein [Escherichia coli K-12]" 100.00 134 100.00 100.00 4.28e-24 EMBL CAP77108 "DNA-binding protein stpA [Escherichia coli LF82]" 100.00 134 97.78 97.78 2.31e-23 EMBL CAQ33006 "H-NS-like DNA-binding protein with RNA chaperone activity [Escherichia coli BL21(DE3)]" 100.00 134 100.00 100.00 4.28e-24 EMBL CAQ87964 "DNA binding protein, nucleoid-associated [Escherichia fergusonii ATCC 35469]" 100.00 133 100.00 100.00 6.28e-24 EMBL CAQ99591 "DNA binding protein, nucleoid-associated [Escherichia coli IAI1]" 100.00 134 100.00 100.00 4.28e-24 GB AAA64940 "H-NSB [Escherichia coli]" 100.00 134 100.00 100.00 4.28e-24 GB AAC75716 "DNA binding protein, nucleoid-associated [Escherichia coli str. K-12 substr. MG1655]" 100.00 134 100.00 100.00 4.28e-24 GB AAG57777 "DNA-binding protein; H-NS-like protein; chaperone activity; RNA splicing [Escherichia coli O157:H7 str. EDL933]" 100.00 134 100.00 100.00 4.28e-24 GB AAN44190 "DNA-binding protein; H-NS-like protein [Shigella flexneri 2a str. 301]" 100.00 134 100.00 100.00 4.28e-24 GB AAN81670 "DNA-binding protein stpA [Escherichia coli CFT073]" 100.00 134 97.78 97.78 2.31e-23 REF NP_311557 "DNA binding protein [Escherichia coli O157:H7 str. Sakai]" 100.00 134 100.00 100.00 4.28e-24 REF NP_417155 "DNA binding protein, nucleoid-associated [Escherichia coli str. K-12 substr. MG1655]" 100.00 134 100.00 100.00 4.28e-24 REF NP_708483 "DNA binding protein, nucleoid-associated [Shigella flexneri 2a str. 301]" 100.00 134 100.00 100.00 4.28e-24 REF WP_000055597 "DNA-binding protein [Escherichia fergusonii]" 100.00 133 100.00 100.00 6.28e-24 REF WP_000115370 "DNA-binding protein, nucleoid-associated [Escherichia coli]" 100.00 134 100.00 100.00 5.08e-24 SP P0ACG1 "RecName: Full=DNA-binding protein StpA; AltName: Full=H-NS homolog StpA" 100.00 134 100.00 100.00 4.28e-24 SP P0ACG2 "RecName: Full=DNA-binding protein StpA; AltName: Full=H-NS homolog StpA" 100.00 134 100.00 100.00 4.28e-24 SP P0ACG3 "RecName: Full=DNA-binding protein StpA; AltName: Full=H-NS homolog StpA" 100.00 134 100.00 100.00 4.28e-24 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CTD-StpA 'E. coli' 562 Bacteria . Escherichia coli 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 $CTD-StpA 'recombinant technology' . Escherichia coli . pTWIN-StpA_CTD 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 $CTD-StpA 1 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ 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_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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Low salt sample, conditions also used in functional assays (50mM KPO4-, 25mM NaCl)' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.075 . M 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 TSP C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0 external direct other 'separate tube (no insert) similar to the experimental sample tube' parallel 1 TSP N 15 'methyl protons' ppm 0 external 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' 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 CTD-StpA _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 ARG HA H 4.046 . 1 2 1 1 ARG HG2 H 1.664 . 2 3 1 1 ARG HG3 H 1.664 . 2 4 1 1 ARG HD2 H 1.921 . 2 5 1 1 ARG HD3 H 1.921 . 2 6 1 1 ARG C C 176.616 . . 7 1 1 ARG CA C 55.659 . 1 8 1 1 ARG CD C 28.335 . 1 9 2 2 GLN H H 8.573 . 1 10 2 2 GLN HA H 4.665 . 1 11 2 2 GLN HB2 H 2.442 . 2 12 2 2 GLN HB3 H 2.120 . 2 13 2 2 GLN HG2 H 2.445 . 2 14 2 2 GLN HG3 H 2.445 . 2 15 2 2 GLN HE21 H 7.571 . 2 16 2 2 GLN HE22 H 6.907 . 2 17 2 2 GLN CA C 53.740 . 1 18 2 2 GLN CB C 28.509 . 1 19 2 2 GLN CG C 33.596 . 1 20 2 2 GLN N N 122.420 . 1 21 2 2 GLN NE2 N 112.896 . . 22 3 3 PRO HA H 4.464 . 1 23 3 3 PRO HB2 H 1.884 . 2 24 3 3 PRO HB3 H 2.308 . 2 25 3 3 PRO HG2 H 1.964 . 2 26 3 3 PRO HG3 H 1.964 . 2 27 3 3 PRO HD2 H 3.680 . 2 28 3 3 PRO HD3 H 3.834 . 2 29 3 3 PRO C C 177.173 . . 30 3 3 PRO CA C 62.946 . 1 31 3 3 PRO CB C 32.109 . 1 32 3 3 PRO CG C 27.207 . 1 33 3 3 PRO CD C 50.873 . 1 34 4 4 ARG H H 8.438 . 1 35 4 4 ARG HA H 4.578 . 1 36 4 4 ARG HB2 H 1.698 . 2 37 4 4 ARG HB3 H 1.871 . 2 38 4 4 ARG HG2 H 1.647 . 2 39 4 4 ARG HG3 H 1.647 . 2 40 4 4 ARG HD3 H 3.189 . 2 41 4 4 ARG CA C 53.646 . 1 42 4 4 ARG CB C 29.634 . 1 43 4 4 ARG CG C 26.823 . 1 44 4 4 ARG N N 122.684 . 1 45 5 5 PRO HA H 4.400 . 1 46 5 5 PRO HB2 H 1.845 . 2 47 5 5 PRO HB3 H 2.252 . 2 48 5 5 PRO HG2 H 1.953 . 2 49 5 5 PRO HG3 H 1.953 . 2 50 5 5 PRO HD2 H 3.597 . 2 51 5 5 PRO HD3 H 3.756 . 2 52 5 5 PRO C C 177.137 . . 53 5 5 PRO CA C 62.490 . 1 54 5 5 PRO CB C 31.928 . 1 55 5 5 PRO CD C 50.694 . 1 56 6 6 ALA H H 8.360 . 1 57 6 6 ALA HA H 3.919 . 1 58 6 6 ALA HB H 1.321 . 1 59 6 6 ALA C C 176.845 . . 60 6 6 ALA CA C 53.270 . 1 61 6 6 ALA CB C 19.045 . 1 62 6 6 ALA N N 123.540 . 1 63 7 7 LYS H H 7.691 . 1 64 7 7 LYS HA H 4.306 . 1 65 7 7 LYS HB2 H 1.217 . 2 66 7 7 LYS HB3 H 1.359 . 2 67 7 7 LYS HG2 H 1.067 . 2 68 7 7 LYS HG3 H 0.652 . 2 69 7 7 LYS HD2 H 1.419 . 2 70 7 7 LYS HD3 H 1.435 . 2 71 7 7 LYS HE2 H 2.810 . 2 72 7 7 LYS HE3 H 2.810 . 2 73 7 7 LYS C C 175.113 . . 74 7 7 LYS CA C 56.621 . 1 75 7 7 LYS CB C 36.158 . 1 76 7 7 LYS CG C 25.770 . 1 77 7 7 LYS CD C 29.263 . 1 78 7 7 LYS CE C 42.079 . 1 79 7 7 LYS N N 121.074 . 1 80 8 8 TYR H H 8.349 . 1 81 8 8 TYR HA H 5.660 . 1 82 8 8 TYR HB2 H 3.009 . 2 83 8 8 TYR HB3 H 3.357 . 2 84 8 8 TYR HD1 H 6.737 . 3 85 8 8 TYR HD2 H 6.737 . 3 86 8 8 TYR HE1 H 6.527 . 3 87 8 8 TYR HE2 H 6.527 . 3 88 8 8 TYR C C 175.278 . . 89 8 8 TYR CA C 56.011 . 1 90 8 8 TYR CB C 42.531 . . 91 8 8 TYR CD1 C 133.139 . . 92 8 8 TYR CD2 C 133.139 . . 93 8 8 TYR CE1 C 118.139 . . 94 8 8 TYR CE2 C 118.139 . . 95 8 8 TYR N N 117.325 . 1 96 9 9 LYS H H 9.648 . 1 97 9 9 LYS HA H 5.647 . 1 98 9 9 LYS HB2 H 1.770 . 2 99 9 9 LYS HB3 H 1.770 . 2 100 9 9 LYS HG2 H 1.410 . 2 101 9 9 LYS HG3 H 1.410 . 2 102 9 9 LYS HD2 H 1.629 . 2 103 9 9 LYS HD3 H 1.629 . 2 104 9 9 LYS HE2 H 2.951 . 2 105 9 9 LYS HE3 H 2.951 . 2 106 9 9 LYS C C 174.978 . . 107 9 9 LYS CA C 54.767 . 1 108 9 9 LYS CB C 36.033 . 1 109 9 9 LYS CG C 23.953 . 1 110 9 9 LYS CE C 42.235 . 1 111 9 9 LYS N N 120.812 . 1 112 10 10 PHE H H 8.890 . 1 113 10 10 PHE HA H 5.220 . 1 114 10 10 PHE HB2 H 3.055 . 2 115 10 10 PHE HB3 H 3.081 . 2 116 10 10 PHE HD1 H 6.800 . 3 117 10 10 PHE HD2 H 6.800 . 3 118 10 10 PHE HE1 H 7.073 . 3 119 10 10 PHE HE2 H 7.017 . 3 120 10 10 PHE HZ H 7.259 . 1 121 10 10 PHE C C 172.698 . . 122 10 10 PHE CA C 55.854 . 1 123 10 10 PHE CB C 40.607 . 1 124 10 10 PHE CD1 C 132.523 . . 125 10 10 PHE CD2 C 132.523 . . 126 10 10 PHE CE1 C 130.325 . 3 127 10 10 PHE N N 118.595 . 1 128 11 11 THR H H 8.904 . 1 129 11 11 THR HA H 4.745 . 1 130 11 11 THR HB H 3.996 . 1 131 11 11 THR HG2 H 1.232 . . 132 11 11 THR C C 175.071 . . 133 11 11 THR CA C 61.667 . 1 134 11 11 THR CB C 69.324 . 1 135 11 11 THR CG2 C 21.757 . 1 136 11 11 THR N N 117.249 . 1 137 12 12 ASP H H 8.993 . 1 138 12 12 ASP HA H 4.903 . 1 139 12 12 ASP HB2 H 2.905 . 2 140 12 12 ASP C C 179.041 . . 141 12 12 ASP CA C 52.773 . 1 142 12 12 ASP CB C 38.879 . 1 143 12 12 ASP N N 127.813 . 1 144 13 13 VAL H H 8.950 . 1 145 13 13 VAL HA H 3.990 . 1 146 13 13 VAL HB H 2.253 . 1 147 13 13 VAL HG1 H 1.010 . 2 148 13 13 VAL HG2 H 1.028 . 2 149 13 13 VAL C C 176.796 . . 150 13 13 VAL CA C 64.349 . 1 151 13 13 VAL CB C 31.652 . 1 152 13 13 VAL CG1 C 20.018 . 2 153 13 13 VAL CG2 C 20.862 . 2 154 13 13 VAL N N 117.388 . 1 155 14 14 ASN H H 8.011 . 1 156 14 14 ASN HA H 4.781 . 1 157 14 14 ASN HB2 H 2.938 . 2 158 14 14 ASN HB3 H 3.090 . 2 159 14 14 ASN HD21 H 7.772 . 2 160 14 14 ASN HD22 H 6.955 . 2 161 14 14 ASN C C 176.606 . . 162 14 14 ASN CB C 38.851 . 1 163 14 14 ASN N N 117.303 . 1 164 14 14 ASN ND2 N 113.224 . . 165 15 15 GLY H H 8.288 . 1 166 15 15 GLY HA2 H 4.253 . 2 167 15 15 GLY HA3 H 3.545 . . 168 15 15 GLY C C 174.799 . . 169 15 15 GLY CA C 45.246 . 1 170 15 15 GLY N N 108.443 . 1 171 16 16 GLU H H 8.045 . 1 172 16 16 GLU HA H 4.373 . 1 173 16 16 GLU HB2 H 2.197 . 2 174 16 16 GLU HB3 H 1.999 . 2 175 16 16 GLU HG2 H 2.139 . 2 176 16 16 GLU HG3 H 2.230 . 2 177 16 16 GLU C C 176.564 . . 178 16 16 GLU CA C 55.798 . 1 179 16 16 GLU CB C 30.932 . 1 180 16 16 GLU CG C 36.175 . 1 181 16 16 GLU N N 122.005 . 1 182 17 17 THR H H 8.758 . 1 183 17 17 THR HA H 4.583 . 1 184 17 17 THR HB H 3.981 . 1 185 17 17 THR HG2 H 1.133 . . 186 17 17 THR C C 174.583 . . 187 17 17 THR CA C 63.471 . 1 188 17 17 THR CB C 69.004 . 1 189 17 17 THR CG2 C 21.865 . 1 190 17 17 THR N N 120.458 . 1 191 18 18 LYS H H 8.848 . 1 192 18 18 LYS HA H 4.581 . 1 193 18 18 LYS HB2 H 0.512 . 2 194 18 18 LYS HB3 H 1.496 . 2 195 18 18 LYS HG2 H 1.152 . 2 196 18 18 LYS HG3 H 1.274 . 2 197 18 18 LYS HD2 H 1.641 . 2 198 18 18 LYS HD3 H 1.763 . 2 199 18 18 LYS HE2 H 2.971 . 2 200 18 18 LYS HE3 H 2.971 . 2 201 18 18 LYS C C 174.995 . . 202 18 18 LYS CB C 36.219 . 1 203 18 18 LYS CG C 24.872 . 1 204 18 18 LYS CD C 28.552 . 1 205 18 18 LYS CE C 42.467 . 1 206 18 18 LYS N N 129.000 . 1 207 19 19 THR H H 8.023 . 1 208 19 19 THR HA H 5.662 . 1 209 19 19 THR HB H 4.370 . 1 210 19 19 THR HG2 H 1.167 . . 211 19 19 THR C C 175.135 . . 212 19 19 THR CA C 59.541 . 1 213 19 19 THR CB C 72.571 . 1 214 19 19 THR CG2 C 21.269 . 1 215 19 19 THR N N 107.308 . 1 216 20 20 TRP H H 9.317 . 1 217 20 20 TRP HA H 5.793 . 1 218 20 20 TRP HB2 H 3.280 . 2 219 20 20 TRP HB3 H 3.380 . 2 220 20 20 TRP HD1 H 8.078 . 1 221 20 20 TRP HE1 H 10.256 . 1 222 20 20 TRP HE3 H 6.988 . 1 223 20 20 TRP HZ2 H 7.058 . 1 224 20 20 TRP HZ3 H 6.548 . 1 225 20 20 TRP HH2 H 7.098 . 1 226 20 20 TRP CA C 55.233 . 1 227 20 20 TRP CB C 33.193 . 1 228 20 20 TRP CD1 C 127.883 . 1 229 20 20 TRP CE3 C 120.426 . 1 230 20 20 TRP CZ2 C 116.139 . 1 231 20 20 TRP CZ3 C 122.341 . 1 232 20 20 TRP CH2 C 126.318 . 1 233 20 20 TRP N N 120.113 . 1 234 20 20 TRP NE1 N 134.205 . 1 235 21 21 THR H H 8.449 . 1 236 21 21 THR HA H 4.280 . 1 237 21 21 THR HB H 4.280 . 1 238 21 21 THR HG2 H 1.315 . . 239 21 21 THR CA C 62.844 . 1 240 21 21 THR CB C 70.918 . 1 241 21 21 THR CG2 C 21.675 . 1 242 22 22 GLY H H 7.928 . 1 243 22 22 GLY HA2 H 3.726 . 2 244 22 22 GLY HA3 H 0.857 . 2 245 22 22 GLY C C 172.841 . . 246 22 22 GLY CA C 44.229 . 1 247 23 23 GLN H H 7.141 . 1 248 23 23 GLN HA H 4.533 . 1 249 23 23 GLN HB2 H 1.761 . 2 250 23 23 GLN HB3 H 2.082 . 2 251 23 23 GLN HG2 H 2.183 . 2 252 23 23 GLN HG3 H 2.183 . 2 253 23 23 GLN HE21 H 7.518 . 2 254 23 23 GLN HE22 H 6.852 . 2 255 23 23 GLN C C 176.979 . . 256 23 23 GLN CA C 54.099 . 1 257 23 23 GLN CB C 30.565 . 1 258 23 23 GLN CG C 33.495 . 1 259 23 23 GLN N N 117.973 . 1 260 23 23 GLN NE2 N 112.938 . . 261 24 24 GLY H H 8.841 . 1 262 24 24 GLY HA2 H 4.284 . . 263 24 24 GLY HA3 H 3.824 . 2 264 24 24 GLY C C 174.510 . . 265 24 24 GLY CA C 44.906 . 1 266 24 24 GLY N N 111.998 . 1 267 25 25 ARG H H 8.444 . 1 268 25 25 ARG HA H 4.179 . 1 269 25 25 ARG HB2 H 1.702 . 2 270 25 25 ARG HB3 H 1.702 . 2 271 25 25 ARG HG2 H 1.551 . 2 272 25 25 ARG HG3 H 1.684 . 2 273 25 25 ARG HD2 H 3.172 . 2 274 25 25 ARG HD3 H 3.172 . 2 275 25 25 ARG C C 177.025 . . 276 25 25 ARG CA C 56.285 . 1 277 25 25 ARG CB C 29.885 . 1 278 25 25 ARG CG C 27.333 . 1 279 25 25 ARG CD C 43.211 . 1 280 25 25 ARG N N 121.958 . 1 281 26 26 THR H H 8.369 . 1 282 26 26 THR HA H 3.226 . 1 283 26 26 THR HB H 3.577 . 1 284 26 26 THR HG2 H 0.633 . . 285 26 26 THR CA C 60.422 . 1 286 26 26 THR CB C 69.088 . 1 287 26 26 THR CG2 C 20.889 . 1 288 26 26 THR N N 122.468 . 1 289 27 27 PRO HA H 3.867 . 1 290 27 27 PRO HB2 H 0.255 . 2 291 27 27 PRO HB3 H 1.705 . 2 292 27 27 PRO HG2 H 0.747 . 2 293 27 27 PRO HG3 H 1.199 . 2 294 27 27 PRO HD2 H 1.297 . 2 295 27 27 PRO C C 177.571 . . 296 27 27 PRO CA C 62.174 . 1 297 27 27 PRO CB C 32.818 . 1 298 27 27 PRO CG C 27.301 . 1 299 28 28 LYS H H 8.903 . 1 300 28 28 LYS HA H 3.925 . 1 301 28 28 LYS HB2 H 1.833 . 2 302 28 28 LYS HB3 H 1.833 . 2 303 28 28 LYS HG2 H 1.339 . 2 304 28 28 LYS HG3 H 1.495 . 2 305 28 28 LYS HD2 H 1.647 . 2 306 28 28 LYS HD3 H 1.647 . 2 307 28 28 LYS CA C 60.815 . 1 308 28 28 LYS CG C 25.133 . 1 309 28 28 LYS CD C 29.487 . 1 310 28 28 LYS N N 126.298 . 1 311 29 29 PRO HA H 4.289 . 1 312 29 29 PRO HB2 H 1.369 . 2 313 29 29 PRO HB3 H 2.563 . 2 314 29 29 PRO HG2 H 2.029 . 2 315 29 29 PRO HG3 H 2.204 . 2 316 29 29 PRO HD2 H 2.784 . 2 317 29 29 PRO HD3 H 3.827 . 2 318 29 29 PRO C C 180.695 . . 319 29 29 PRO CA C 65.875 . 1 320 29 29 PRO CB C 31.770 . 1 321 29 29 PRO CG C 27.342 . . 322 29 29 PRO CD C 50.864 . 1 323 30 30 ILE H H 6.051 . 1 324 30 30 ILE HA H 3.021 . 1 325 30 30 ILE HB H 0.860 . 1 326 30 30 ILE HG12 H -0.637 . 2 327 30 30 ILE HG13 H 0.312 . 2 328 30 30 ILE HG2 H 0.115 . 1 329 30 30 ILE HD1 H 0.159 . 1 330 30 30 ILE C C 176.633 . . 331 30 30 ILE CA C 63.949 . 1 332 30 30 ILE CB C 36.650 . 1 333 30 30 ILE CG2 C 16.469 . 1 334 30 30 ILE CD1 C 12.289 . 1 335 30 30 ILE N N 114.387 . 1 336 31 31 ALA H H 7.922 . 1 337 31 31 ALA HA H 3.720 . 1 338 31 31 ALA HB H 1.190 . 1 339 31 31 ALA C C 181.571 . . 340 31 31 ALA CA C 55.456 . 1 341 31 31 ALA CB C 17.825 . 1 342 31 31 ALA N N 123.060 . 1 343 32 32 GLN H H 8.438 . 1 344 32 32 GLN HA H 3.934 . 1 345 32 32 GLN HB2 H 1.896 . 2 346 32 32 GLN HB3 H 2.050 . 2 347 32 32 GLN HG2 H 2.306 . 2 348 32 32 GLN HG3 H 2.356 . 2 349 32 32 GLN HE21 H 7.702 . 2 350 32 32 GLN HE22 H 6.794 . 2 351 32 32 GLN C C 178.025 . . 352 32 32 GLN CA C 58.424 . 1 353 32 32 GLN CB C 28.285 . 1 354 32 32 GLN CG C 33.658 . 1 355 32 32 GLN N N 117.568 . 1 356 32 32 GLN NE2 N 112.486 . . 357 33 33 ALA H H 7.099 . 1 358 33 33 ALA HA H 4.282 . 1 359 33 33 ALA HB H 1.710 . 1 360 33 33 ALA C C 181.426 . . 361 33 33 ALA CA C 55.082 . 1 362 33 33 ALA CB C 18.720 . 1 363 33 33 ALA N N 121.972 . 1 364 34 34 LEU H H 8.538 . 1 365 34 34 LEU HA H 4.297 . 1 366 34 34 LEU HB2 H 1.565 . 2 367 34 34 LEU HB3 H 1.757 . 2 368 34 34 LEU HG H 1.754 . 1 369 34 34 LEU HD1 H 0.751 . 2 370 34 34 LEU HD1 H 0.753 . . 371 34 34 LEU C C 182.198 . . 372 34 34 LEU CA C 57.310 . 1 373 34 34 LEU CB C 40.490 . 1 374 34 34 LEU CG C 27.207 . 1 375 34 34 LEU CD1 C 24.875 . 2 376 34 34 LEU CD2 C 22.678 . 2 377 34 34 LEU N N 119.898 . 1 378 35 35 ALA H H 7.741 . 1 379 35 35 ALA HA H 4.222 . 1 380 35 35 ALA HB H 1.531 . 1 381 35 35 ALA C C 179.762 . . 382 35 35 ALA CA C 54.226 . 1 383 35 35 ALA CB C 17.744 . 1 384 35 35 ALA N N 122.660 . 1 385 36 36 GLU H H 7.496 . 1 386 36 36 GLU HA H 4.403 . 1 387 36 36 GLU HB2 H 2.201 . 2 388 36 36 GLU HB3 H 2.299 . 2 389 36 36 GLU HG2 H 2.319 . 2 390 36 36 GLU HG3 H 2.540 . 2 391 36 36 GLU C C 177.531 . . 392 36 36 GLU CA C 55.856 . 1 393 36 36 GLU CB C 29.741 . 1 394 36 36 GLU CG C 36.204 . 1 395 36 36 GLU N N 116.640 . 1 396 37 37 GLY H H 7.802 . 1 397 37 37 GLY HA2 H 4.436 . . 398 37 37 GLY HA3 H 3.802 . 2 399 37 37 GLY C C 176.072 . . 400 37 37 GLY CA C 45.369 . 1 401 37 37 GLY N N 106.885 . 1 402 38 38 LYS H H 7.935 . 1 403 38 38 LYS HA H 4.479 . 1 404 38 38 LYS HB2 H 1.559 . 2 405 38 38 LYS HB3 H 2.176 . 2 406 38 38 LYS HG2 H 1.649 . 2 407 38 38 LYS HG3 H 1.522 . 2 408 38 38 LYS HD2 H 1.695 . 2 409 38 38 LYS HD3 H 1.695 . 2 410 38 38 LYS HE2 H 3.030 . 2 411 38 38 LYS HE3 H 3.030 . 2 412 38 38 LYS C C 174.921 . . 413 38 38 LYS CA C 55.927 . 1 414 38 38 LYS CB C 31.850 . 1 415 38 38 LYS CG C 26.012 . 1 416 38 38 LYS CD C 28.405 . 1 417 38 38 LYS CE C 42.412 . 1 418 38 38 LYS N N 120.419 . 1 419 39 39 SER H H 8.579 . 1 420 39 39 SER HA H 4.812 . 1 421 39 39 SER HB2 H 3.813 . 2 422 39 39 SER HB3 H 3.996 . 2 423 39 39 SER C C 176.690 . . 424 39 39 SER CA C 56.473 . 1 425 39 39 SER CB C 65.933 . 1 426 39 39 SER N N 114.172 . 1 427 40 40 LEU H H 9.038 . 1 428 40 40 LEU HA H 4.201 . 1 429 40 40 LEU HB2 H 1.706 . 2 430 40 40 LEU HB3 H 1.769 . 2 431 40 40 LEU HG H 1.737 . 1 432 40 40 LEU HD1 H 0.761 . 2 433 40 40 LEU HD2 H 0.707 . 2 434 40 40 LEU C C 179.329 . . 435 40 40 LEU CA C 58.049 . 1 436 40 40 LEU CB C 41.038 . 1 437 40 40 LEU CD1 C 24.116 . 2 438 40 40 LEU N N 126.212 . 1 439 41 41 ASP H H 8.217 . 1 440 41 41 ASP HA H 4.580 . 1 441 41 41 ASP HB2 H 2.606 . 2 442 41 41 ASP HB3 H 2.774 . 2 443 41 41 ASP C C 179.063 . . 444 41 41 ASP CA C 56.353 . 1 445 41 41 ASP CB C 40.217 . 1 446 41 41 ASP N N 115.700 . 1 447 42 42 ASP H H 7.959 . 1 448 42 42 ASP HA H 4.422 . 1 449 42 42 ASP HB2 H 2.366 . 2 450 42 42 ASP HB3 H 2.709 . 2 451 42 42 ASP C C 177.484 . . 452 42 42 ASP CB C 40.234 . 1 453 42 42 ASP N N 119.466 . 1 454 43 43 PHE H H 8.320 . 1 455 43 43 PHE HA H 4.873 . 1 456 43 43 PHE HB2 H 3.227 . 2 457 43 43 PHE HB3 H 4.185 . 2 458 43 43 PHE HD1 H 7.837 . 3 459 43 43 PHE HD2 H 7.837 . 3 460 43 43 PHE HE1 H 7.271 . 3 461 43 43 PHE HE2 H 7.271 . 3 462 43 43 PHE HZ H 7.125 . 1 463 43 43 PHE C C 175.641 . . 464 43 43 PHE CA C 58.196 . 1 465 43 43 PHE CB C 39.344 . 1 466 43 43 PHE CD1 C 132.938 . . 467 43 43 PHE CD2 C 132.938 . . 468 43 43 PHE CE1 C 130.766 . . 469 43 43 PHE CE2 C 130.766 . . 470 43 43 PHE CZ C 129.276 . 1 471 43 43 PHE N N 117.109 . 1 472 44 44 LEU H H 7.387 . 1 473 44 44 LEU HA H 4.428 . 1 474 44 44 LEU HB2 H 1.621 . 2 475 44 44 LEU HB3 H 1.817 . 2 476 44 44 LEU HG H 1.949 . 1 477 44 44 LEU HD1 H 0.786 . 2 478 44 44 LEU HD2 H 1.016 . 2 479 44 44 LEU C C 178.294 . . 480 44 44 LEU CA C 56.434 . 1 481 44 44 LEU CB C 42.835 . 1 482 44 44 LEU CD1 C 24.251 . 2 483 44 44 LEU CD2 C 24.251 . 2 484 44 44 LEU N N 122.188 . 1 485 45 45 ILE H H 7.727 . 1 486 45 45 ILE HA H 3.736 . 1 487 45 45 ILE HB H 1.444 . 1 488 45 45 ILE HG2 H 0.885 . 1 489 45 45 ILE HD1 H 0.740 . 1 490 45 45 ILE CA C 64.768 . 1 491 45 45 ILE CB C 39.269 . 1 492 45 45 ILE CG1 C 29.379 . 1 493 45 45 ILE CG2 C 17.689 . 1 494 45 45 ILE CD1 C 14.324 . 1 495 45 45 ILE N N 127.639 . 1 stop_ save_