data_17883 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the Lin28-ZnF domains bound to AGGAGAU of pre-let-7 miRNA ; _BMRB_accession_number 17883 _BMRB_flat_file_name bmr17883.str _Entry_type original _Submission_date 2011-08-25 _Accession_date 2011-08-25 _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 Allain F. H.-T. . 2 Loughlin F. E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 418 "13C chemical shifts" 191 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-04-12 update BMRB 'update entry citation' 2011-12-08 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis of pre-let-7 miRNA recognition by the zinc knuckles of pluripotency factor Lin28.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22157959 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Loughlin Fionna E. . 2 Gebert Luca F.R. . 3 Towbin Harry . . 4 Brunschweiger Andreas . . 5 Hall Jonathan . . 6 Allain 'Frederic H-T' . . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full 'Nature structural & molecular biology' _Journal_volume 19 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 84 _Page_last 89 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Lin28-ZnF domains bound to AGGAGAU of pre-let-7 miRNA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Lin-28 homolog A' $Lin-28_homolog_A 'hsa-pre-let-7g miRNA' $AGGAGAU 'ZINC ION' $ZN 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_Lin-28_homolog_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Lin28-ZnF _Molecular_mass 8033.417 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; SSGLVPRGSHMPKGKSMQKR RSKGDRCYNCGGLDHHAKEC KLPPQPKKCHFCQSISHMVA SCPLKAQQGPSAQG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 113 SER 2 114 SER 3 115 GLY 4 116 LEU 5 117 VAL 6 118 PRO 7 119 ARG 8 120 GLY 9 121 SER 10 122 HIS 11 123 MET 12 124 PRO 13 125 LYS 14 126 GLY 15 127 LYS 16 128 SER 17 129 MET 18 130 GLN 19 131 LYS 20 132 ARG 21 133 ARG 22 134 SER 23 135 LYS 24 136 GLY 25 137 ASP 26 138 ARG 27 139 CYS 28 140 TYR 29 141 ASN 30 142 CYS 31 143 GLY 32 144 GLY 33 145 LEU 34 146 ASP 35 147 HIS 36 148 HIS 37 149 ALA 38 150 LYS 39 151 GLU 40 152 CYS 41 153 LYS 42 154 LEU 43 155 PRO 44 156 PRO 45 157 GLN 46 158 PRO 47 159 LYS 48 160 LYS 49 161 CYS 50 162 HIS 51 163 PHE 52 164 CYS 53 165 GLN 54 166 SER 55 167 ILE 56 168 SER 57 169 HIS 58 170 MET 59 171 VAL 60 172 ALA 61 173 SER 62 174 CYS 63 175 PRO 64 176 LEU 65 177 LYS 66 178 ALA 67 179 GLN 68 180 GLN 69 181 GLY 70 182 PRO 71 183 SER 72 184 ALA 73 185 GLN 74 186 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 2CQF "Solution Structure Of The Zinc-Finger Domain In Lin-28" 71.62 63 98.11 98.11 7.97e-29 PDB 2LI8 "The Solution Structure Of The Lin28-Znf Domains Bound To Aggagau Of Pre-Let-7 Mirna" 100.00 74 100.00 100.00 1.27e-44 DBJ BAB14075 "unnamed protein product [Homo sapiens]" 85.14 209 100.00 100.00 1.19e-36 DBJ BAI46599 "lin-28 homolog [synthetic construct]" 85.14 209 100.00 100.00 1.19e-36 GB AAH28566 "LIN28 protein [Homo sapiens]" 85.14 209 100.00 100.00 1.19e-36 GB AAM77751 "RNA-binding protein LIN-28 [Homo sapiens]" 85.14 209 100.00 100.00 1.19e-36 GB ABM84324 "lin-28 homolog (C. elegans) [synthetic construct]" 85.14 209 100.00 100.00 1.19e-36 GB ABM87718 "lin-28 homolog (C. elegans) [synthetic construct]" 85.14 209 100.00 100.00 1.19e-36 GB AIC52303 "LIN28A, partial [synthetic construct]" 85.14 209 100.00 100.00 1.19e-36 REF NP_001102739 "protein lin-28 homolog A [Rattus norvegicus]" 85.14 209 98.41 100.00 3.96e-36 REF NP_078950 "protein lin-28 homolog A [Homo sapiens]" 85.14 209 100.00 100.00 1.19e-36 REF XP_001114640 "PREDICTED: protein lin-28 homolog A-like [Macaca mulatta]" 85.14 143 98.41 100.00 9.08e-37 REF XP_002716148 "PREDICTED: protein lin-28 homolog A [Oryctolagus cuniculus]" 85.14 209 98.41 98.41 7.15e-36 REF XP_002720890 "PREDICTED: protein lin-28 homolog A [Oryctolagus cuniculus]" 85.14 209 98.41 98.41 7.15e-36 SP Q9H9Z2 "RecName: Full=Protein lin-28 homolog A; Short=Lin-28A; AltName: Full=Zinc finger CCHC domain-containing protein 1" 85.14 209 100.00 100.00 1.19e-36 stop_ save_ save_AGGAGAU _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common AGGAGAU _Molecular_mass 2284.459 _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence AGGAGAU loop_ _Residue_seq_code _Residue_label 1 A 2 G 3 G 4 A 5 G 6 A 7 U stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 23 15:25:51 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single coordination 'Lin-28 homolog A' 27 CYS SG 'ZINC ION' 1 ZN ZN single coordination 'Lin-28 homolog A' 30 CYS SG 'ZINC ION' 1 ZN ZN single coordination 'Lin-28 homolog A' 40 CYS SG 'ZINC ION' 1 ZN ZN single coordination 'Lin-28 homolog A' 49 CYS SG 'ZINC ION' 1 ZN ZN single coordination 'Lin-28 homolog A' 52 CYS SG 'ZINC ION' 1 ZN ZN single coordination 'Lin-28 homolog A' 62 CYS SG 'ZINC ION' 1 ZN ZN stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Lin-28_homolog_A Human 9606 Eukaryota Metazoa Homo sapiens Lin-28a 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 $Lin-28_homolog_A 'recombinant technology' . . . 'BL21(DE3)Codon Plus' pET28a $AGGAGAU 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mM sodium-acetate pH 5.6, 1.5 mM beta-mercaptoethanol, 0.15 mM ZnCl2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium acetate' 10 mM '[U-99% 2H]' beta-mercaptoethanol 1.5 mM 'natural abundance' $ZN 1.6 mM 'natural abundance' $Lin-28_homolog_A 0.8 mM '[U-99% 13C; U-99% 15N]' $AGGAGAU 0.8 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '10 mM sodium-acetate pH 5.6, 1.5 mM beta-mercaptoethanol, 0.15 mM ZnCl2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium acetate' 10 mM '[U-99% 2H]' beta-mercaptoethanol 1.5 mM 'natural abundance' $ZN 1.6 mM 'natural abundance' $Lin-28_homolog_A 0.8 mM '[U-99% 13C; U-99% 15N]' $AGGAGAU 0.8 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_Sample_3 _Saveframe_category sample _Sample_type solution _Details '10 mM sodium-acetate pH 5.6, 1.5 mM beta-mercaptoethanol, 0.15 mM ZnCl2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium acetate' 10 mM '[U-99% 2H]' beta-mercaptoethanol 1.5 mM 'natural abundance' $ZN 1.6 mM 'natural abundance' $Lin-28_homolog_A 0.8 mM '[U-99% 15N]' $AGGAGAU 0.8 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_Sample_4 _Saveframe_category sample _Sample_type solution _Details '10 mM sodium-acetate pH 5.6, 1.5 mM beta-mercaptoethanol, 0.15 mM ZnCl2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium acetate' 10 mM '[U-99% 2H]' beta-mercaptoethanol 1.5 mM 'natural abundance' $ZN 1.6 mM 'natural abundance' $Lin-28_homolog_A 0.8 mM '[U-10% 13C; U-99% 15N]' $AGGAGAU 0.8 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV-III _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV-III _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV-III _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_15N-separated_NOESY 3D_13C-separated_NOESY' _Sample_label $Sample_3 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D-F1f-F2f-NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-F1f-F2f-NOESY _Sample_label $sample_2 save_ save_2D-F2f-NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-F2f-NOESY _Sample_label $sample_2 save_ save_3D-F3f-NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-F3f-NOESY _Sample_label $sample_2 save_ save_2D_1H-15N_HMQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HMQC' _Sample_label $Sample_3 save_ save_2D_1H-1H_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Sample_3 save_ save_2D_1H-1H_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Sample_3 save_ save_2D_1H-13C_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $Sample_4 save_ save_3D-F3fe-NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-F3fe-NOESY _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Sample_3 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' 10 . mM pH 5.6 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 5.6 . pH pressure 1 . atm temperature 283 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D_15N-separated_NOESY 3D_13C-separated_NOESY' '3D 1H-13C NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $Sample_3 $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Lin-28 homolog A' _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 1 124 12 PRO HA H 4.752 0.005 1 2 124 12 PRO HB2 H 2.010 0.002 2 3 124 12 PRO HB3 H 2.010 0.002 2 4 124 12 PRO HD2 H 3.789 0.002 2 5 124 12 PRO HD3 H 3.638 0.002 2 6 124 12 PRO CD C 50.771 0.013 1 7 125 13 LYS HA H 4.282 0.002 1 8 126 14 GLY H H 8.386 0.005 1 9 126 14 GLY HA2 H 3.966 0.001 2 10 126 14 GLY HA3 H 3.966 0.001 2 11 126 14 GLY CA C 45.303 0.016 1 12 126 14 GLY N N 110.154 0.002 1 13 127 15 LYS H H 8.206 0.001 1 14 127 15 LYS HA H 4.336 0.007 1 15 127 15 LYS HB2 H 1.848 0.003 2 16 127 15 LYS HB3 H 1.732 0.001 2 17 127 15 LYS HG2 H 1.460 0.008 2 18 127 15 LYS HG3 H 1.400 0.004 2 19 127 15 LYS HD2 H 1.666 0.006 2 20 127 15 LYS HD3 H 1.666 0.004 2 21 127 15 LYS HE2 H 3.097 0.002 2 22 127 15 LYS HE3 H 3.097 0.002 2 23 127 15 LYS CA C 56.291 0.010 1 24 127 15 LYS CB C 33.260 0.003 1 25 127 15 LYS CG C 24.861 0.007 1 26 127 15 LYS CD C 29.146 0.009 1 27 127 15 LYS N N 121.023 0.005 1 28 128 16 SER H H 8.355 0.017 1 29 128 16 SER HA H 4.444 0.009 1 30 128 16 SER HB2 H 3.871 0.013 2 31 128 16 SER HB3 H 3.871 0.013 2 32 128 16 SER CA C 58.391 0.052 1 33 128 16 SER CB C 63.923 0.005 1 34 128 16 SER N N 116.873 0.001 1 35 129 17 MET H H 8.418 0.004 1 36 129 17 MET HA H 4.484 0.005 1 37 129 17 MET HB2 H 2.087 0.002 2 38 129 17 MET HB3 H 1.981 0.001 2 39 129 17 MET HG2 H 2.588 0.002 2 40 129 17 MET HG3 H 2.508 0.002 2 41 129 17 MET HE H 2.076 0.000 1 42 129 17 MET CA C 55.516 0.044 1 43 129 17 MET CB C 32.804 0.034 1 44 129 17 MET CG C 32.138 0.009 1 45 129 17 MET CE C 17.170 0.000 1 46 129 17 MET N N 122.532 0.004 1 47 130 18 GLN H H 8.289 0.005 1 48 130 18 GLN HA H 4.294 0.002 1 49 130 18 GLN HB2 H 2.055 0.004 2 50 130 18 GLN HB3 H 1.954 0.005 2 51 130 18 GLN HG2 H 2.343 0.003 2 52 130 18 GLN HG3 H 2.343 0.003 2 53 130 18 GLN HE21 H 6.857 0.001 2 54 130 18 GLN HE22 H 7.502 0.001 2 55 130 18 GLN CA C 56.059 0.010 1 56 130 18 GLN CB C 29.580 0.018 1 57 130 18 GLN CG C 33.871 0.009 1 58 130 18 GLN N N 121.620 0.006 1 59 130 18 GLN NE2 N 112.445 0.001 1 60 131 19 LYS H H 8.353 0.004 1 61 131 19 LYS HA H 4.280 0.006 1 62 131 19 LYS HB2 H 1.792 0.013 2 63 131 19 LYS HB3 H 1.729 0.010 2 64 131 19 LYS HG2 H 1.430 0.003 2 65 131 19 LYS HG3 H 1.430 0.003 2 66 131 19 LYS HD2 H 1.668 0.015 2 67 131 19 LYS HD3 H 1.668 0.015 2 68 131 19 LYS HE2 H 2.980 0.004 2 69 131 19 LYS HE3 H 2.980 0.004 2 70 131 19 LYS CA C 56.241 0.040 1 71 131 19 LYS CB C 33.091 0.004 1 72 131 19 LYS CG C 24.856 0.050 1 73 131 19 LYS CD C 29.135 0.040 1 74 131 19 LYS CE C 42.222 0.000 1 75 131 19 LYS N N 123.143 0.018 1 76 132 20 ARG H H 8.345 0.005 1 77 132 20 ARG HA H 4.300 0.006 1 78 132 20 ARG HB2 H 1.799 0.001 2 79 132 20 ARG HB3 H 1.722 0.001 2 80 132 20 ARG HG2 H 1.585 0.005 2 81 132 20 ARG HG3 H 1.585 0.005 2 82 132 20 ARG HD2 H 3.128 0.006 2 83 132 20 ARG HD3 H 3.128 0.006 2 84 132 20 ARG CA C 56.221 0.022 1 85 132 20 ARG CB C 30.995 0.034 1 86 132 20 ARG CG C 27.191 0.009 1 87 132 20 ARG CD C 43.420 0.006 1 88 132 20 ARG N N 122.850 0.012 1 89 133 21 ARG H H 8.448 0.002 1 90 133 21 ARG HA H 4.309 0.010 1 91 133 21 ARG HB2 H 1.794 0.010 2 92 133 21 ARG HB3 H 1.722 0.004 2 93 133 21 ARG HG2 H 1.579 0.004 2 94 133 21 ARG HG3 H 1.579 0.004 2 95 133 21 ARG HD2 H 3.100 0.009 2 96 133 21 ARG HD3 H 3.100 0.009 2 97 133 21 ARG CA C 56.193 0.004 1 98 133 21 ARG CB C 30.974 0.018 1 99 133 21 ARG CG C 27.123 0.011 1 100 133 21 ARG CD C 43.381 0.004 1 101 133 21 ARG N N 123.180 0.004 1 102 134 22 SER H H 8.374 0.002 1 103 134 22 SER HA H 4.399 0.004 1 104 134 22 SER HB2 H 3.798 0.005 2 105 134 22 SER HB3 H 3.798 0.005 2 106 134 22 SER CA C 58.330 0.023 1 107 134 22 SER CB C 63.938 0.033 1 108 134 22 SER N N 117.456 0.010 1 109 135 23 LYS H H 8.217 0.011 1 110 135 23 LYS HA H 4.234 0.005 1 111 135 23 LYS HB2 H 1.822 0.005 2 112 135 23 LYS HB3 H 1.753 0.003 2 113 135 23 LYS HG2 H 1.419 0.005 2 114 135 23 LYS HG3 H 1.419 0.005 2 115 135 23 LYS HD2 H 1.653 0.005 2 116 135 23 LYS HD3 H 1.653 0.005 2 117 135 23 LYS HE2 H 2.979 0.001 2 118 135 23 LYS HE3 H 2.979 0.001 2 119 135 23 LYS CA C 57.019 0.018 1 120 135 23 LYS CB C 32.780 0.034 1 121 135 23 LYS CG C 24.865 0.009 1 122 135 23 LYS CE C 42.059 0.011 1 123 135 23 LYS N N 123.370 0.023 1 124 136 24 GLY H H 8.767 0.014 1 125 136 24 GLY HA2 H 4.054 0.003 2 126 136 24 GLY HA3 H 3.825 0.009 2 127 136 24 GLY CA C 45.264 0.035 1 128 136 24 GLY N N 111.029 0.000 1 129 137 25 ASP H H 8.086 0.008 1 130 137 25 ASP HA H 4.570 0.004 1 131 137 25 ASP HB2 H 2.603 0.004 2 132 137 25 ASP HB3 H 2.603 0.004 2 133 137 25 ASP CA C 54.137 0.011 1 134 137 25 ASP CB C 41.218 0.026 1 135 137 25 ASP N N 120.870 0.020 1 136 138 26 ARG H H 8.333 0.005 1 137 138 26 ARG HA H 4.734 0.006 1 138 138 26 ARG HB2 H 1.603 0.007 2 139 138 26 ARG HB3 H 1.501 0.004 2 140 138 26 ARG HG2 H 1.547 0.005 2 141 138 26 ARG HG3 H 1.421 0.003 2 142 138 26 ARG HD2 H 3.179 0.007 2 143 138 26 ARG HD3 H 3.125 0.005 2 144 138 26 ARG HE H 7.289 0.002 1 145 138 26 ARG CA C 54.176 0.000 1 146 138 26 ARG CB C 32.736 0.031 1 147 138 26 ARG CG C 27.838 0.016 1 148 138 26 ARG CD C 43.342 0.036 1 149 138 26 ARG N N 118.980 0.022 1 150 139 27 CYS HB2 H 2.708 0.005 2 151 139 27 CYS HB3 H 1.689 0.006 2 152 139 27 CYS CA C 59.748 0.019 1 153 139 27 CYS CB C 29.858 0.043 1 154 139 27 CYS N N 127.458 0.053 1 155 140 28 TYR H H 9.104 0.005 1 156 140 28 TYR HA H 4.745 0.013 1 157 140 28 TYR HB2 H 3.104 0.009 2 158 140 28 TYR HB3 H 2.076 0.009 2 159 140 28 TYR HD1 H 6.364 0.008 3 160 140 28 TYR HD2 H 6.364 0.008 3 161 140 28 TYR HE1 H 6.028 0.014 3 162 140 28 TYR HE2 H 6.028 0.014 3 163 140 28 TYR CA C 56.913 0.020 1 164 140 28 TYR CB C 37.385 0.020 1 165 140 28 TYR CD1 C 130.612 0.069 3 166 140 28 TYR CE2 C 117.288 0.044 3 167 140 28 TYR N N 130.460 0.019 1 168 141 29 ASN H H 9.876 0.004 1 169 141 29 ASN HA H 5.087 0.009 1 170 141 29 ASN HB2 H 3.358 0.008 2 171 141 29 ASN HB3 H 2.716 0.007 2 172 141 29 ASN HD21 H 6.833 0.006 2 173 141 29 ASN HD22 H 8.537 0.006 2 174 141 29 ASN CA C 56.485 0.033 1 175 141 29 ASN CB C 40.457 0.037 1 176 141 29 ASN N N 120.993 0.039 1 177 141 29 ASN ND2 N 118.181 0.044 1 178 142 30 CYS HB2 H 3.379 0.006 2 179 142 30 CYS HB3 H 2.594 0.007 2 180 142 30 CYS H H 8.902 0.006 1 181 142 30 CYS CA C 58.871 0.035 1 182 142 30 CYS CB C 34.421 0.038 1 183 143 31 GLY H H 8.163 0.005 1 184 143 31 GLY HA2 H 4.359 0.006 2 185 143 31 GLY HA3 H 3.872 0.010 2 186 143 31 GLY CA C 46.119 0.034 1 187 143 31 GLY N N 113.706 0.009 1 188 144 32 GLY H H 9.424 0.005 1 189 144 32 GLY HA2 H 4.143 0.007 2 190 144 32 GLY HA3 H 3.696 0.006 2 191 144 32 GLY CA C 43.976 0.037 1 192 144 32 GLY N N 113.433 0.044 1 193 145 33 LEU H H 8.344 0.007 1 194 145 33 LEU HA H 4.573 0.005 1 195 145 33 LEU HB2 H 1.612 0.007 2 196 145 33 LEU HB3 H 1.540 0.008 2 197 145 33 LEU HG H 1.654 0.006 1 198 145 33 LEU HD1 H 0.902 0.006 1 199 145 33 LEU HD2 H 0.798 0.005 1 200 145 33 LEU CA C 55.618 0.014 1 201 145 33 LEU CB C 43.767 0.019 1 202 145 33 LEU CG C 27.623 0.030 1 203 145 33 LEU CD1 C 25.260 0.014 1 204 145 33 LEU CD2 C 23.596 0.031 1 205 145 33 LEU N N 119.128 0.023 1 206 146 34 ASP H H 8.496 0.006 1 207 146 34 ASP HA H 4.430 0.007 1 208 146 34 ASP HB2 H 2.990 0.008 2 209 146 34 ASP HB3 H 2.775 0.008 2 210 146 34 ASP CA C 55.090 0.039 1 211 146 34 ASP CB C 39.633 0.055 1 212 146 34 ASP N N 113.621 0.031 1 213 147 35 HIS H H 7.096 0.005 1 214 147 35 HIS HA H 4.484 0.010 1 215 147 35 HIS HB2 H 3.200 0.010 2 216 147 35 HIS HB3 H 3.128 0.009 2 217 147 35 HIS HD1 H 11.533 0.011 1 218 147 35 HIS HD2 H 6.973 0.009 1 219 147 35 HIS HE1 H 7.623 0.005 1 220 147 35 HIS CA C 56.242 0.037 1 221 147 35 HIS CB C 29.991 0.036 1 222 147 35 HIS CD2 C 127.983 0.131 1 223 147 35 HIS CE1 C 138.200 0.021 1 224 147 35 HIS N N 111.576 0.024 1 225 147 35 HIS ND1 N 171.875 0.007 1 226 148 36 HIS H H 8.647 0.011 1 227 148 36 HIS HA H 4.815 0.008 1 228 148 36 HIS HB2 H 3.001 0.012 2 229 148 36 HIS HB3 H 2.849 0.009 2 230 148 36 HIS HD2 H 6.131 0.009 1 231 148 36 HIS CA C 51.357 0.049 1 232 148 36 HIS CB C 32.707 0.063 1 233 148 36 HIS CD2 C 115.312 0.014 1 234 148 36 HIS N N 115.980 0.025 1 235 149 37 ALA H H 9.235 0.006 1 236 149 37 ALA HA H 4.577 0.006 1 237 149 37 ALA HB H 1.331 0.007 1 238 149 37 ALA CA C 56.707 0.039 1 239 149 37 ALA CB C 18.465 0.038 1 240 149 37 ALA N N 124.605 0.032 1 241 150 38 LYS H H 9.124 0.005 1 242 150 38 LYS HA H 4.278 0.005 1 243 150 38 LYS HB2 H 1.964 0.007 2 244 150 38 LYS HB3 H 1.900 0.005 2 245 150 38 LYS HG2 H 1.546 0.007 2 246 150 38 LYS HG3 H 1.546 0.007 2 247 150 38 LYS HD2 H 1.809 0.004 2 248 150 38 LYS HD3 H 1.809 0.004 2 249 150 38 LYS HE2 H 3.102 0.010 2 250 150 38 LYS HE3 H 3.102 0.010 2 251 150 38 LYS CA C 58.776 0.039 1 252 150 38 LYS CB C 31.750 0.010 1 253 150 38 LYS CG C 24.766 0.036 1 254 150 38 LYS CD C 29.193 0.083 1 255 150 38 LYS CE C 42.005 0.030 1 256 150 38 LYS N N 118.194 0.045 1 257 151 39 GLU H H 7.885 0.006 1 258 151 39 GLU HA H 4.524 0.011 1 259 151 39 GLU HB2 H 2.213 0.006 2 260 151 39 GLU HB3 H 2.213 0.006 2 261 151 39 GLU HG2 H 2.393 0.006 2 262 151 39 GLU HG3 H 2.185 0.006 2 263 151 39 GLU CA C 55.362 0.021 1 264 151 39 GLU CB C 30.105 0.059 1 265 151 39 GLU CG C 36.445 0.038 1 266 151 39 GLU N N 116.342 0.054 1 267 152 40 CYS HB2 H 3.393 0.007 2 268 152 40 CYS HB3 H 3.114 0.005 2 269 152 40 CYS CA C 62.850 0.022 1 270 152 40 CYS CB C 30.530 0.039 1 271 152 40 CYS N N 124.889 0.037 1 272 153 41 LYS H H 8.616 0.005 1 273 153 41 LYS HA H 4.372 0.006 1 274 153 41 LYS HB2 H 1.987 0.006 2 275 153 41 LYS HB3 H 1.987 0.006 2 276 153 41 LYS HG2 H 1.450 0.012 2 277 153 41 LYS HG3 H 1.385 0.005 2 278 153 41 LYS HD2 H 1.659 0.008 2 279 153 41 LYS HD3 H 1.659 0.008 2 280 153 41 LYS HE2 H 2.968 0.007 2 281 153 41 LYS HE3 H 2.968 0.007 2 282 153 41 LYS CA C 56.348 0.010 1 283 153 41 LYS CB C 32.582 0.009 1 284 153 41 LYS CG C 24.871 0.074 1 285 153 41 LYS CD C 29.037 0.013 1 286 153 41 LYS N N 127.339 0.039 1 287 154 42 LEU H H 8.346 0.004 1 288 154 42 LEU HA H 4.658 0.004 1 289 154 42 LEU HB2 H 1.729 0.005 2 290 154 42 LEU HB3 H 1.606 0.005 2 291 154 42 LEU HG H 1.741 0.004 1 292 154 42 LEU HD1 H 0.947 0.005 2 293 154 42 LEU HD2 H 0.915 0.006 2 294 154 42 LEU CA C 53.634 0.013 1 295 154 42 LEU CB C 41.617 0.040 1 296 154 42 LEU CG C 27.899 0.021 1 297 154 42 LEU CD1 C 25.365 0.007 2 298 154 42 LEU CD2 C 23.512 0.029 2 299 154 42 LEU N N 124.669 0.031 1 300 155 43 PRO HA H 4.679 0.008 1 301 155 43 PRO HB2 H 2.423 0.006 2 302 155 43 PRO HB3 H 1.804 0.007 2 303 155 43 PRO HG2 H 2.040 0.003 2 304 155 43 PRO HG3 H 1.939 0.010 2 305 155 43 PRO HD2 H 3.844 0.007 2 306 155 43 PRO HD3 H 3.493 0.005 2 307 155 43 PRO CA C 61.632 0.024 1 308 155 43 PRO CB C 30.367 0.017 1 309 155 43 PRO CG C 27.518 0.063 1 310 155 43 PRO CD C 50.269 0.033 1 311 156 44 PRO HA H 4.578 0.010 1 312 156 44 PRO HB2 H 2.302 0.006 2 313 156 44 PRO HB3 H 1.857 0.007 2 314 156 44 PRO HG2 H 2.127 0.004 2 315 156 44 PRO HG3 H 2.042 0.006 2 316 156 44 PRO HD2 H 3.826 0.005 2 317 156 44 PRO HD3 H 3.575 0.007 2 318 156 44 PRO CA C 63.930 0.026 1 319 156 44 PRO CB C 31.742 0.065 1 320 156 44 PRO CG C 27.827 0.024 1 321 156 44 PRO CD C 50.401 0.020 1 322 157 45 GLN H H 9.106 0.006 1 323 157 45 GLN HA H 4.671 0.009 1 324 157 45 GLN HB2 H 2.193 0.006 2 325 157 45 GLN HB3 H 1.989 0.010 2 326 157 45 GLN HG2 H 2.530 0.008 2 327 157 45 GLN HG3 H 2.271 0.007 2 328 157 45 GLN HE21 H 7.196 0.006 2 329 157 45 GLN HE22 H 7.499 0.005 2 330 157 45 GLN CA C 52.297 0.037 1 331 157 45 GLN CB C 29.793 0.086 1 332 157 45 GLN CG C 33.775 0.081 1 333 157 45 GLN N N 125.254 0.020 1 334 157 45 GLN NE2 N 115.422 0.054 1 335 158 46 PRO HA H 4.444 0.009 1 336 158 46 PRO HB2 H 2.314 0.011 2 337 158 46 PRO HB3 H 1.761 0.005 2 338 158 46 PRO HG2 H 2.016 0.009 2 339 158 46 PRO HG3 H 2.016 0.009 2 340 158 46 PRO HD2 H 3.780 0.007 2 341 158 46 PRO HD3 H 3.595 0.007 2 342 158 46 PRO CA C 62.739 0.020 1 343 158 46 PRO CB C 32.040 0.031 1 344 158 46 PRO CG C 27.470 0.037 1 345 158 46 PRO CD C 50.390 0.058 1 346 159 47 LYS H H 8.383 0.005 1 347 159 47 LYS HA H 4.024 0.005 1 348 159 47 LYS HB2 H 1.477 0.006 2 349 159 47 LYS HB3 H 1.356 0.006 2 350 159 47 LYS HG2 H 1.478 0.002 2 351 159 47 LYS HG3 H 1.425 0.004 2 352 159 47 LYS HD2 H 1.461 0.004 2 353 159 47 LYS HD3 H 1.461 0.004 2 354 159 47 LYS HE2 H 2.864 0.006 2 355 159 47 LYS HE3 H 2.864 0.006 2 356 159 47 LYS CA C 57.770 0.015 1 357 159 47 LYS CB C 33.241 0.016 1 358 159 47 LYS CG C 25.720 0.036 1 359 159 47 LYS CD C 29.866 0.018 1 360 159 47 LYS CE C 42.197 0.023 1 361 159 47 LYS N N 122.637 0.010 1 362 160 48 LYS H H 8.116 0.007 1 363 160 48 LYS HA H 4.504 0.006 1 364 160 48 LYS HB2 H 1.472 0.005 2 365 160 48 LYS HB3 H 1.275 0.006 2 366 160 48 LYS HG2 H 1.146 0.008 2 367 160 48 LYS HG3 H 1.146 0.008 2 368 160 48 LYS HD2 H 1.717 0.004 2 369 160 48 LYS HD3 H 1.609 0.004 2 370 160 48 LYS HE2 H 2.939 0.005 2 371 160 48 LYS HE3 H 2.939 0.005 2 372 160 48 LYS CA C 54.243 0.038 1 373 160 48 LYS CB C 35.359 0.025 1 374 160 48 LYS CG C 25.209 0.047 1 375 160 48 LYS CD C 29.367 0.029 1 376 160 48 LYS CE C 42.189 0.032 1 377 160 48 LYS N N 121.549 0.025 1 378 161 49 CYS HB2 H 2.862 0.006 2 379 161 49 CYS HB3 H 2.795 0.004 2 380 161 49 CYS CA C 60.262 0.030 1 381 161 49 CYS CB C 29.707 0.052 1 382 161 49 CYS N N 128.764 0.017 1 383 162 50 HIS H H 8.420 0.007 1 384 162 50 HIS HA H 4.698 0.011 1 385 162 50 HIS HB2 H 3.115 0.007 2 386 162 50 HIS HB3 H 2.401 0.011 2 387 162 50 HIS HD2 H 5.986 0.008 1 388 162 50 HIS HE1 H 7.415 0.010 1 389 162 50 HIS CA C 58.626 0.029 1 390 162 50 HIS CB C 31.866 0.052 1 391 162 50 HIS CD2 C 117.229 0.052 1 392 162 50 HIS CE1 C 139.208 0.023 1 393 162 50 HIS N N 127.527 0.029 1 394 163 51 PHE H H 9.692 0.005 1 395 163 51 PHE HA H 4.776 0.008 1 396 163 51 PHE HB2 H 3.703 0.007 2 397 163 51 PHE HB3 H 3.177 0.007 2 398 163 51 PHE HD1 H 7.389 0.006 3 399 163 51 PHE HD2 H 7.389 0.006 3 400 163 51 PHE HE1 H 7.288 0.007 3 401 163 51 PHE HE2 H 7.288 0.007 3 402 163 51 PHE HZ H 7.289 0.002 1 403 163 51 PHE CA C 60.975 0.047 1 404 163 51 PHE CB C 40.608 0.042 1 405 163 51 PHE CD1 C 132.003 0.188 3 406 163 51 PHE CE1 C 131.781 0.070 3 407 163 51 PHE CZ C 130.243 0.081 1 408 163 51 PHE N N 121.900 0.024 1 409 164 52 CYS HB2 H 3.390 0.009 2 410 164 52 CYS HB3 H 2.676 0.006 2 411 164 52 CYS CA C 59.009 0.025 1 412 164 52 CYS CB C 33.385 0.025 1 413 164 52 CYS N N 118.605 0.044 1 414 165 53 GLN H H 8.225 0.007 1 415 165 53 GLN HA H 4.039 0.003 1 416 165 53 GLN HB2 H 2.498 0.006 2 417 165 53 GLN HB3 H 2.332 0.007 2 418 165 53 GLN HG2 H 2.279 0.002 2 419 165 53 GLN HG3 H 2.196 0.007 2 420 165 53 GLN HE21 H 6.601 0.007 2 421 165 53 GLN HE22 H 7.181 0.005 2 422 165 53 GLN CA C 58.276 0.035 1 423 165 53 GLN CB C 25.647 0.034 1 424 165 53 GLN CG C 34.171 0.053 1 425 165 53 GLN N N 116.100 0.022 1 426 165 53 GLN NE2 N 113.322 0.020 1 427 166 54 SER H H 8.174 0.005 1 428 166 54 SER HA H 4.369 0.004 1 429 166 54 SER HB2 H 4.134 0.004 2 430 166 54 SER HB3 H 2.779 0.006 2 431 166 54 SER CA C 58.842 0.023 1 432 166 54 SER CB C 64.983 0.014 1 433 166 54 SER N N 115.531 0.015 1 434 167 55 ILE H H 8.180 0.009 1 435 167 55 ILE HA H 4.648 0.004 1 436 167 55 ILE HB H 2.098 0.005 1 437 167 55 ILE HG12 H 1.256 0.006 1 438 167 55 ILE HG13 H 1.256 0.006 1 439 167 55 ILE HG2 H 0.928 0.005 1 440 167 55 ILE HD1 H 0.850 0.005 1 441 167 55 ILE CA C 61.699 0.035 1 442 167 55 ILE CB C 38.855 0.047 1 443 167 55 ILE CG1 C 26.518 0.007 1 444 167 55 ILE CG2 C 18.355 0.017 1 445 167 55 ILE CD1 C 14.452 0.025 1 446 167 55 ILE N N 119.139 0.016 1 447 168 56 SER H H 8.578 0.010 1 448 168 56 SER HA H 4.378 0.007 1 449 168 56 SER HB2 H 3.933 0.004 2 450 168 56 SER HB3 H 3.907 0.011 2 451 168 56 SER CA C 59.220 0.014 1 452 168 56 SER CB C 64.575 0.015 1 453 168 56 SER N N 115.414 0.033 1 454 169 57 HIS H H 6.895 0.004 1 455 169 57 HIS HA H 4.662 0.007 1 456 169 57 HIS HB2 H 3.233 0.006 2 457 169 57 HIS HB3 H 3.167 0.008 2 458 169 57 HIS HD1 H 12.061 0.015 1 459 169 57 HIS HD2 H 6.980 0.010 1 460 169 57 HIS HE1 H 7.837 0.005 1 461 169 57 HIS CA C 55.945 0.040 1 462 169 57 HIS CB C 30.037 0.050 1 463 169 57 HIS CD2 C 128.261 0.073 1 464 169 57 HIS CE1 C 137.882 0.015 1 465 169 57 HIS N N 113.925 0.014 1 466 169 57 HIS ND1 N 174.547 0.040 1 467 170 58 MET H H 8.205 0.005 1 468 170 58 MET HA H 4.628 0.015 1 469 170 58 MET HB2 H 2.126 0.009 2 470 170 58 MET HB3 H 1.776 0.008 2 471 170 58 MET HG2 H 2.198 0.006 2 472 170 58 MET HG3 H 1.749 0.012 2 473 170 58 MET HE H 1.574 0.005 1 474 170 58 MET CA C 53.864 0.039 1 475 170 58 MET CB C 35.509 0.048 1 476 170 58 MET CG C 32.992 0.017 1 477 170 58 MET CE C 17.999 0.035 1 478 170 58 MET N N 116.287 0.044 1 479 171 59 VAL H H 9.582 0.007 1 480 171 59 VAL HA H 4.690 0.007 1 481 171 59 VAL HB H 2.518 0.009 1 482 171 59 VAL HG1 H 1.170 0.005 1 483 171 59 VAL HG2 H 1.179 0.004 1 484 171 59 VAL CA C 66.011 0.033 1 485 171 59 VAL CB C 32.225 0.018 1 486 171 59 VAL CG1 C 19.954 0.012 1 487 171 59 VAL CG2 C 23.455 0.015 1 488 171 59 VAL N N 121.390 0.040 1 489 172 60 ALA H H 9.104 0.010 1 490 172 60 ALA HA H 4.192 0.002 1 491 172 60 ALA HB H 1.438 0.006 1 492 172 60 ALA CA C 54.765 0.044 1 493 172 60 ALA CB C 18.619 0.008 1 494 172 60 ALA N N 125.175 0.014 1 495 173 61 SER H H 8.036 0.005 1 496 173 61 SER HA H 4.678 0.007 1 497 173 61 SER HB2 H 3.977 0.007 2 498 173 61 SER HB3 H 3.769 0.004 2 499 173 61 SER CA C 56.177 0.052 1 500 173 61 SER CB C 64.001 0.022 1 501 173 61 SER N N 110.752 0.025 1 502 174 62 CYS HB2 H 3.416 0.007 2 503 174 62 CYS HB3 H 2.915 0.006 2 504 174 62 CYS CA C 57.849 0.026 1 505 174 62 CYS CB C 31.223 0.022 1 506 174 62 CYS N N 125.853 0.052 1 507 175 63 PRO HA H 4.410 0.007 1 508 175 63 PRO HB2 H 2.265 0.008 2 509 175 63 PRO HB3 H 1.943 0.011 2 510 175 63 PRO HG2 H 1.921 0.008 2 511 175 63 PRO HG3 H 1.921 0.008 2 512 175 63 PRO HD2 H 3.528 0.008 2 513 175 63 PRO HD3 H 3.294 0.006 2 514 175 63 PRO CA C 64.116 0.033 1 515 175 63 PRO CB C 32.170 0.028 1 516 175 63 PRO CG C 26.804 0.010 1 517 175 63 PRO CD C 50.516 0.039 1 518 176 64 LEU H H 8.448 0.005 1 519 176 64 LEU HA H 4.293 0.006 1 520 176 64 LEU HB2 H 1.958 0.009 2 521 176 64 LEU HB3 H 1.793 0.008 2 522 176 64 LEU HG H 1.753 0.008 1 523 176 64 LEU HD1 H 1.046 0.008 1 524 176 64 LEU HD2 H 0.928 0.007 1 525 176 64 LEU CA C 56.651 0.061 1 526 176 64 LEU CB C 41.777 0.011 1 527 176 64 LEU CG C 27.908 0.016 1 528 176 64 LEU CD1 C 25.162 0.044 1 529 176 64 LEU CD2 C 23.407 0.041 1 530 176 64 LEU N N 121.682 0.050 1 531 177 65 LYS H H 7.434 0.006 1 532 177 65 LYS HA H 3.292 0.005 1 533 177 65 LYS HB2 H 1.513 0.007 2 534 177 65 LYS HB3 H 1.237 0.004 2 535 177 65 LYS HG2 H 1.067 0.006 2 536 177 65 LYS HG3 H 0.940 0.004 2 537 177 65 LYS HD2 H 1.365 0.007 2 538 177 65 LYS HD3 H 1.365 0.007 2 539 177 65 LYS HE2 H 2.834 0.008 2 540 177 65 LYS HE3 H 2.834 0.008 2 541 177 65 LYS CA C 57.528 0.019 1 542 177 65 LYS CB C 32.203 0.025 1 543 177 65 LYS CG C 24.282 0.024 1 544 177 65 LYS CD C 28.968 0.024 1 545 177 65 LYS CE C 42.025 0.010 1 546 177 65 LYS N N 121.630 0.015 1 547 178 66 ALA H H 7.454 0.004 1 548 178 66 ALA HA H 4.151 0.006 1 549 178 66 ALA HB H 1.360 0.005 1 550 178 66 ALA CA C 53.257 0.033 1 551 178 66 ALA CB C 18.722 0.025 1 552 178 66 ALA N N 121.311 0.035 1 553 179 67 GLN H H 7.724 0.003 1 554 179 67 GLN HA H 4.260 0.004 1 555 179 67 GLN HB2 H 2.179 0.002 2 556 179 67 GLN HB3 H 2.044 0.003 2 557 179 67 GLN HG2 H 2.433 0.008 2 558 179 67 GLN HG3 H 2.433 0.008 2 559 179 67 GLN HE21 H 6.809 0.002 2 560 179 67 GLN HE22 H 7.438 0.005 2 561 179 67 GLN CA C 56.266 0.008 1 562 179 67 GLN CB C 29.347 0.035 1 563 179 67 GLN CG C 33.922 0.007 1 564 179 67 GLN N N 117.386 0.006 1 565 179 67 GLN NE2 N 111.880 0.025 1 566 180 68 GLN H H 7.990 0.003 1 567 180 68 GLN HA H 4.336 0.003 1 568 180 68 GLN HB2 H 2.166 0.007 2 569 180 68 GLN HB3 H 1.998 0.004 2 570 180 68 GLN HG2 H 2.397 0.003 2 571 180 68 GLN HG3 H 2.397 0.003 2 572 180 68 GLN HE21 H 6.873 0.002 2 573 180 68 GLN HE22 H 7.485 0.001 2 574 180 68 GLN CA C 56.104 0.021 1 575 180 68 GLN CB C 29.695 0.024 1 576 180 68 GLN CG C 33.971 0.020 1 577 180 68 GLN N N 119.845 0.003 1 578 180 68 GLN NE2 N 112.241 0.002 1 579 181 69 GLY H H 8.140 0.002 1 580 181 69 GLY HA2 H 4.124 0.009 2 581 181 69 GLY HA3 H 4.098 0.011 2 582 181 69 GLY CA C 44.760 0.013 1 583 181 69 GLY N N 109.618 0.025 1 584 182 70 PRO HA H 4.447 0.005 1 585 182 70 PRO HB2 H 2.293 0.003 2 586 182 70 PRO HB3 H 2.268 0.000 2 587 182 70 PRO HG2 H 2.021 0.001 2 588 182 70 PRO HG3 H 2.021 0.001 2 589 182 70 PRO HD2 H 3.642 0.004 2 590 182 70 PRO HD3 H 3.642 0.004 2 591 182 70 PRO CA C 63.400 0.064 1 592 182 70 PRO CB C 32.210 0.054 1 593 182 70 PRO CG C 27.137 0.073 1 594 182 70 PRO CD C 49.914 0.006 1 595 183 71 SER H H 8.374 0.003 1 596 183 71 SER HA H 4.451 0.002 1 597 183 71 SER HB2 H 3.885 0.004 2 598 183 71 SER HB3 H 3.885 0.004 2 599 183 71 SER CA C 58.321 0.022 1 600 183 71 SER CB C 63.840 0.028 1 601 183 71 SER N N 115.904 0.007 1 602 184 72 ALA H H 8.264 0.002 1 603 184 72 ALA HA H 4.342 0.001 1 604 184 72 ALA HB H 1.395 0.005 1 605 184 72 ALA CA C 52.672 0.007 1 606 184 72 ALA CB C 19.335 0.006 1 607 184 72 ALA N N 126.051 0.003 1 608 185 73 GLN H H 8.239 0.002 1 609 185 73 GLN HA H 4.348 0.003 1 610 185 73 GLN HB2 H 2.158 0.005 2 611 185 73 GLN HB3 H 1.964 0.004 2 612 185 73 GLN HG2 H 2.360 0.004 2 613 185 73 GLN HG3 H 2.360 0.004 2 614 185 73 GLN HE21 H 6.806 0.000 2 615 185 73 GLN HE22 H 7.519 0.000 2 616 185 73 GLN CA C 55.791 0.000 1 617 185 73 GLN CB C 29.672 0.032 1 618 185 73 GLN CG C 33.941 0.005 1 619 185 73 GLN N N 119.425 0.014 1 620 185 73 GLN NE2 N 112.564 0.001 1 621 186 74 GLY H H 7.963 0.002 1 622 186 74 GLY HA2 H 3.763 0.001 2 623 186 74 GLY HA3 H 3.763 0.001 2 624 186 74 GLY CA C 46.232 0.018 1 625 186 74 GLY N N 116.415 0.002 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D_15N-separated_NOESY 3D_13C-separated_NOESY' '3D 1H-13C NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $Sample_3 $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'hsa-pre-let-7g miRNA' _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 A H1' H 6.024 0.002 1 2 1 1 A H2 H 8.096 0.000 1 3 1 1 A H2' H 4.619 0.004 1 4 1 1 A H3' H 4.750 0.008 1 5 1 1 A H4' H 4.429 0.001 1 6 1 1 A H5' H 3.798 0.003 1 7 1 1 A H8 H 8.277 0.001 1 8 2 2 G H1' H 5.583 0.003 1 9 2 2 G H2' H 4.635 0.005 1 10 2 2 G H3' H 4.721 0.013 1 11 2 2 G H8 H 8.098 0.001 1 12 3 3 G H1' H 5.775 0.003 1 13 3 3 G H2' H 4.843 0.002 1 14 3 3 G H3' H 4.270 0.017 1 15 3 3 G H4' H 4.170 0.008 1 16 3 3 G H5' H 3.939 0.009 2 17 3 3 G H5'' H 3.882 0.007 2 18 3 3 G H8 H 7.934 0.001 1 19 4 4 A H1' H 6.130 0.004 1 20 4 4 A H2 H 8.248 0.000 1 21 4 4 A H2' H 4.770 0.002 1 22 4 4 A H3' H 4.947 0.002 1 23 4 4 A H4' H 4.568 0.000 1 24 4 4 A H5' H 4.190 0.005 2 25 4 4 A H8 H 8.473 0.002 1 26 5 5 G H1' H 5.843 0.003 1 27 5 5 G H2' H 4.850 0.001 1 28 5 5 G H3' H 4.741 0.004 1 29 5 5 G H4' H 4.444 0.003 1 30 5 5 G H5' H 4.181 0.001 2 31 5 5 G H5'' H 4.091 0.003 2 32 5 5 G H8 H 8.253 0.002 1 33 6 6 A H1' H 6.099 0.003 1 34 6 6 A H2 H 8.163 0.001 1 35 6 6 A H2' H 4.923 0.002 1 36 6 6 A H3' H 4.831 0.002 1 37 6 6 A H4' H 4.578 0.003 1 38 6 6 A H5' H 4.304 0.007 2 39 6 6 A H5'' H 4.274 0.006 2 40 6 6 A H8 H 8.428 0.002 1 41 7 7 U H1' H 5.842 0.001 1 42 7 7 U H2' H 4.271 0.004 1 43 7 7 U H3' H 4.291 0.003 1 44 7 7 U H4' H 4.254 0.003 1 45 7 7 U H5 H 5.705 0.002 1 46 7 7 U H5' H 4.297 0.000 2 47 7 7 U H5'' H 4.163 0.004 2 48 7 7 U H6 H 7.766 0.001 1 stop_ save_