data_34079 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of hnRNP A1 RRM1 in complex with 5'-UUAGGUC-3' RNA ; _BMRB_accession_number 34079 _BMRB_flat_file_name bmr34079.str _Entry_type original _Submission_date 2016-12-16 _Accession_date 2017-11-28 _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 Barraud P. . . 2 Allain F. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 551 "13C chemical shifts" 293 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-29 original BMRB . stop_ _Original_release_date 2017-11-28 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Tandem hnRNP A1 RNA recognition motifs act in concert to repress the splicing of survival motor neuron exon 7 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28650318 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Beusch Irene . . 2 Barraud Pierre . . 3 Moursy Ahmed . . 4 Clery Antoine . . 5 Allain 'Frederic Hai-Trieu' H. . stop_ _Journal_abbreviation Elife _Journal_volume 6 _Journal_issue . _Journal_ISSN 2050-084X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e25736 _Page_last e25736 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Heterogeneous nuclear ribonucleoprotein A1/RNA Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 11003.271 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; ASKSESPKEPEQLRKLFIGG LSFETTDESLRSHFEQWGTL TDCVVMRDPNTKRSRGFGFV TYATVEEVDAAMNARPHKVD GRVVEPKRAVSREDSQR ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 SER 3 LYS 4 SER 5 GLU 6 SER 7 PRO 8 LYS 9 GLU 10 PRO 11 GLU 12 GLN 13 LEU 14 ARG 15 LYS 16 LEU 17 PHE 18 ILE 19 GLY 20 GLY 21 LEU 22 SER 23 PHE 24 GLU 25 THR 26 THR 27 ASP 28 GLU 29 SER 30 LEU 31 ARG 32 SER 33 HIS 34 PHE 35 GLU 36 GLN 37 TRP 38 GLY 39 THR 40 LEU 41 THR 42 ASP 43 CYS 44 VAL 45 VAL 46 MET 47 ARG 48 ASP 49 PRO 50 ASN 51 THR 52 LYS 53 ARG 54 SER 55 ARG 56 GLY 57 PHE 58 GLY 59 PHE 60 VAL 61 THR 62 TYR 63 ALA 64 THR 65 VAL 66 GLU 67 GLU 68 VAL 69 ASP 70 ALA 71 ALA 72 MET 73 ASN 74 ALA 75 ARG 76 PRO 77 HIS 78 LYS 79 VAL 80 ASP 81 GLY 82 ARG 83 VAL 84 VAL 85 GLU 86 PRO 87 LYS 88 ARG 89 ALA 90 VAL 91 SER 92 ARG 93 GLU 94 ASP 95 SER 96 GLN 97 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common entity_2 _Molecular_mass 2198.339 _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; UUAGGUC ; loop_ _Residue_seq_code _Residue_label 1 U 2 U 3 A 4 G 5 G 6 U 7 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa . . 'HNRNPA1, HNRPA1' $entity_2 . . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-99% 15N]' $entity_2 1.0 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-99% 13C; U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-99% 13C; U-99% 15N]' $entity_2 1.0 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-99% 15N]' $entity_2 1.0 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-99% 13C; U-99% 15N] hnRNP A1 RRM1, 1.0 mM RNA UUAGGUC, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-99% 13C; U-99% 15N]' $entity_2 1.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_5 _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 750 _Details . save_ save_NMR_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_4 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HCc(CO)NH_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCc(CO)NH TOCSY' _Sample_label $sample_2 save_ save_3D_hCC(CO)NH_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCC(CO)NH TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_F1eF3f_13C-filtered/edited_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D F1eF3f 13C-filtered/edited NOESY' _Sample_label $sample_4 save_ save_2D_F1fF2f_13C-filtered_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D F1fF2f 13C-filtered NOESY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 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 6.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCc(CO)NH TOCSY' '3D hCC(CO)NH TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D F1eF3f 13C-filtered/edited NOESY' '2D F1fF2f 13C-filtered NOESY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_4 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 8 8 LYS H H 8.440 0.020 1 2 8 8 LYS HA H 4.278 0.020 1 3 8 8 LYS HB2 H 1.825 0.020 2 4 8 8 LYS HB3 H 1.754 0.020 2 5 8 8 LYS HD2 H 1.648 0.020 2 6 8 8 LYS HD3 H 1.648 0.020 2 7 8 8 LYS HE2 H 2.997 0.020 2 8 8 8 LYS HE3 H 2.997 0.020 2 9 8 8 LYS CA C 56.508 0.300 1 10 8 8 LYS CB C 33.365 0.300 1 11 8 8 LYS CD C 29.039 0.300 1 12 8 8 LYS CE C 42.218 0.300 1 13 8 8 LYS N N 121.721 0.300 1 14 9 9 GLU H H 8.289 0.020 1 15 9 9 GLU HA H 4.719 0.020 1 16 9 9 GLU CA C 54.601 0.300 1 17 9 9 GLU N N 120.991 0.300 1 18 10 10 PRO HA H 4.343 0.020 1 19 10 10 PRO HB2 H 1.918 0.020 1 20 10 10 PRO HB3 H 2.419 0.020 1 21 10 10 PRO HG2 H 2.079 0.020 2 22 10 10 PRO HG3 H 1.892 0.020 2 23 10 10 PRO HD2 H 3.598 0.020 2 24 10 10 PRO HD3 H 3.864 0.020 2 25 10 10 PRO CA C 63.561 0.300 1 26 10 10 PRO CB C 32.230 0.300 1 27 10 10 PRO CG C 27.421 0.300 1 28 10 10 PRO CD C 51.019 0.300 1 29 11 11 GLU H H 8.676 0.020 1 30 11 11 GLU HA H 3.720 0.020 1 31 11 11 GLU HB2 H 2.023 0.020 2 32 11 11 GLU HB3 H 2.023 0.020 2 33 11 11 GLU HG2 H 2.215 0.020 2 34 11 11 GLU HG3 H 2.215 0.020 2 35 11 11 GLU CA C 59.648 0.300 1 36 11 11 GLU CB C 29.921 0.300 1 37 11 11 GLU CG C 36.691 0.300 1 38 11 11 GLU N N 123.066 0.300 1 39 12 12 GLN H H 8.496 0.020 1 40 12 12 GLN HA H 3.905 0.020 1 41 12 12 GLN HB2 H 1.994 0.020 1 42 12 12 GLN HB3 H 2.205 0.020 1 43 12 12 GLN HG2 H 2.521 0.020 1 44 12 12 GLN HG3 H 2.452 0.020 1 45 12 12 GLN HE21 H 7.169 0.020 2 46 12 12 GLN HE22 H 7.368 0.020 2 47 12 12 GLN CA C 58.361 0.300 1 48 12 12 GLN CB C 28.561 0.300 1 49 12 12 GLN CG C 33.766 0.300 1 50 12 12 GLN N N 116.481 0.300 1 51 12 12 GLN NE2 N 112.631 0.300 1 52 13 13 LEU H H 7.371 0.020 1 53 13 13 LEU HA H 4.263 0.020 1 54 13 13 LEU HB2 H 1.703 0.020 2 55 13 13 LEU HB3 H 1.703 0.020 2 56 13 13 LEU HG H 1.654 0.020 1 57 13 13 LEU HD1 H 0.980 0.020 2 58 13 13 LEU HD2 H 0.920 0.020 2 59 13 13 LEU CA C 56.301 0.300 1 60 13 13 LEU CB C 42.412 0.300 1 61 13 13 LEU CG C 27.132 0.300 1 62 13 13 LEU CD1 C 25.268 0.300 1 63 13 13 LEU CD2 C 22.921 0.300 1 64 13 13 LEU N N 115.075 0.300 1 65 14 14 ARG H H 7.633 0.020 1 66 14 14 ARG HA H 4.445 0.020 1 67 14 14 ARG HB2 H 1.608 0.020 1 68 14 14 ARG HB3 H 2.561 0.020 1 69 14 14 ARG HG2 H 1.082 0.020 2 70 14 14 ARG HG3 H 1.459 0.020 2 71 14 14 ARG HD2 H 3.124 0.020 2 72 14 14 ARG HD3 H 3.124 0.020 2 73 14 14 ARG HE H 6.944 0.020 1 74 14 14 ARG CA C 56.011 0.300 1 75 14 14 ARG CB C 31.092 0.300 1 76 14 14 ARG CG C 29.977 0.300 1 77 14 14 ARG CD C 43.506 0.300 1 78 14 14 ARG N N 117.100 0.300 1 79 14 14 ARG NE N 85.367 0.300 1 80 15 15 LYS H H 7.149 0.020 1 81 15 15 LYS HA H 5.270 0.020 1 82 15 15 LYS HB2 H 1.730 0.020 2 83 15 15 LYS HB3 H 1.849 0.020 2 84 15 15 LYS HG2 H 1.489 0.020 2 85 15 15 LYS HG3 H 1.150 0.020 2 86 15 15 LYS HD2 H 1.358 0.020 2 87 15 15 LYS HD3 H 1.358 0.020 2 88 15 15 LYS HE2 H 2.496 0.020 2 89 15 15 LYS HE3 H 2.646 0.020 2 90 15 15 LYS CA C 55.342 0.300 1 91 15 15 LYS CB C 37.116 0.300 1 92 15 15 LYS CG C 24.880 0.300 1 93 15 15 LYS CD C 30.399 0.300 1 94 15 15 LYS CE C 41.186 0.300 1 95 15 15 LYS N N 121.004 0.300 1 96 16 16 LEU H H 9.597 0.020 1 97 16 16 LEU HA H 5.073 0.020 1 98 16 16 LEU HB2 H 1.064 0.020 1 99 16 16 LEU HB3 H 1.500 0.020 1 100 16 16 LEU HD1 H 0.708 0.020 2 101 16 16 LEU HD2 H 0.789 0.020 2 102 16 16 LEU CA C 53.235 0.300 1 103 16 16 LEU CB C 45.030 0.300 1 104 16 16 LEU CD1 C 25.082 0.300 1 105 16 16 LEU CD2 C 24.281 0.300 1 106 16 16 LEU N N 125.584 0.300 1 107 17 17 PHE H H 8.955 0.020 1 108 17 17 PHE HA H 4.117 0.020 1 109 17 17 PHE HB2 H 2.561 0.020 1 110 17 17 PHE HB3 H 2.203 0.020 1 111 17 17 PHE HD1 H 6.111 0.020 1 112 17 17 PHE HD2 H 6.111 0.020 1 113 17 17 PHE HE1 H 6.533 0.020 1 114 17 17 PHE HE2 H 6.533 0.020 1 115 17 17 PHE HZ H 7.280 0.020 1 116 17 17 PHE CA C 56.626 0.300 1 117 17 17 PHE CB C 40.331 0.300 1 118 17 17 PHE CD1 C 130.363 0.300 1 119 17 17 PHE CD2 C 130.363 0.300 1 120 17 17 PHE CE1 C 130.600 0.300 1 121 17 17 PHE CE2 C 130.705 0.300 1 122 17 17 PHE CZ C 128.867 0.300 1 123 17 17 PHE N N 123.800 0.300 1 124 18 18 ILE H H 8.109 0.020 1 125 18 18 ILE HA H 3.887 0.020 1 126 18 18 ILE HB H 1.354 0.020 1 127 18 18 ILE HG12 H 0.612 0.020 1 128 18 18 ILE HG13 H 0.903 0.020 1 129 18 18 ILE HG2 H 0.425 0.020 1 130 18 18 ILE HD1 H 0.008 0.020 1 131 18 18 ILE CA C 58.346 0.300 1 132 18 18 ILE CB C 35.986 0.300 1 133 18 18 ILE CG1 C 25.849 0.300 1 134 18 18 ILE CG2 C 19.160 0.300 1 135 18 18 ILE CD1 C 11.278 0.300 1 136 18 18 ILE N N 127.145 0.300 1 137 19 19 GLY H H 7.935 0.020 1 138 19 19 GLY HA2 H 3.281 0.020 1 139 19 19 GLY HA3 H 4.022 0.020 1 140 19 19 GLY CA C 43.849 0.300 1 141 19 19 GLY N N 111.987 0.300 1 142 20 20 GLY H H 7.336 0.020 1 143 20 20 GLY HA2 H 3.746 0.020 1 144 20 20 GLY HA3 H 3.796 0.020 1 145 20 20 GLY CA C 47.108 0.300 1 146 20 20 GLY N N 108.808 0.300 1 147 21 21 LEU H H 7.371 0.020 1 148 21 21 LEU HA H 3.937 0.020 1 149 21 21 LEU HB2 H 0.914 0.020 1 150 21 21 LEU HB3 H 1.220 0.020 1 151 21 21 LEU HG H 1.152 0.020 1 152 21 21 LEU HD1 H 0.509 0.020 2 153 21 21 LEU HD2 H 0.368 0.020 2 154 21 21 LEU CA C 54.066 0.300 1 155 21 21 LEU CB C 43.149 0.300 1 156 21 21 LEU CG C 26.914 0.300 1 157 21 21 LEU CD1 C 23.723 0.300 1 158 21 21 LEU CD2 C 26.848 0.300 1 159 21 21 LEU N N 115.075 0.300 1 160 22 22 SER H H 9.183 0.020 1 161 22 22 SER HA H 4.157 0.020 1 162 22 22 SER CA C 57.598 0.300 1 163 22 22 SER N N 115.131 0.300 1 164 23 23 PHE H H 8.888 0.020 1 165 23 23 PHE HA H 4.404 0.020 1 166 23 23 PHE HB2 H 3.141 0.020 2 167 23 23 PHE HB3 H 3.262 0.020 2 168 23 23 PHE HD1 H 7.203 0.020 1 169 23 23 PHE HD2 H 7.203 0.020 1 170 23 23 PHE HE1 H 7.243 0.020 1 171 23 23 PHE HE2 H 7.243 0.020 1 172 23 23 PHE HZ H 7.233 0.020 1 173 23 23 PHE CA C 59.511 0.300 1 174 23 23 PHE CB C 37.683 0.300 1 175 23 23 PHE CD1 C 130.976 0.300 1 176 23 23 PHE CD2 C 130.976 0.300 1 177 23 23 PHE CE1 C 131.521 0.300 1 178 23 23 PHE CE2 C 131.521 0.300 1 179 23 23 PHE CZ C 130.233 0.300 1 180 23 23 PHE N N 127.784 0.300 1 181 24 24 GLU H H 8.220 0.020 1 182 24 24 GLU HA H 4.181 0.020 1 183 24 24 GLU HB2 H 1.763 0.020 2 184 24 24 GLU HB3 H 1.763 0.020 2 185 24 24 GLU HG2 H 2.104 0.020 1 186 24 24 GLU HG3 H 2.040 0.020 1 187 24 24 GLU CA C 56.651 0.300 1 188 24 24 GLU CB C 29.969 0.300 1 189 24 24 GLU CG C 36.629 0.300 1 190 24 24 GLU N N 116.139 0.300 1 191 25 25 THR H H 7.338 0.020 1 192 25 25 THR HA H 4.047 0.020 1 193 25 25 THR HB H 3.933 0.020 1 194 25 25 THR HG2 H 1.124 0.020 1 195 25 25 THR CA C 64.810 0.300 1 196 25 25 THR CB C 68.427 0.300 1 197 25 25 THR CG2 C 23.592 0.300 1 198 25 25 THR N N 118.946 0.300 1 199 26 26 THR H H 8.399 0.020 1 200 26 26 THR HA H 4.492 0.020 1 201 26 26 THR HG2 H 1.261 0.020 1 202 26 26 THR CA C 59.199 0.300 1 203 26 26 THR CG2 C 21.677 0.300 1 204 26 26 THR N N 119.092 0.300 1 205 27 27 ASP H H 8.783 0.020 1 206 27 27 ASP HA H 3.897 0.020 1 207 27 27 ASP HB2 H 2.603 0.020 2 208 27 27 ASP HB3 H 2.697 0.020 2 209 27 27 ASP CA C 58.253 0.300 1 210 27 27 ASP CB C 40.107 0.300 1 211 27 27 ASP N N 120.300 0.300 1 212 28 28 GLU H H 8.371 0.020 1 213 28 28 GLU HA H 3.990 0.020 1 214 28 28 GLU HB2 H 2.059 0.020 1 215 28 28 GLU HB3 H 1.930 0.020 1 216 28 28 GLU HG2 H 2.264 0.020 1 217 28 28 GLU HG3 H 2.399 0.020 1 218 28 28 GLU CA C 60.121 0.300 1 219 28 28 GLU CB C 29.310 0.300 1 220 28 28 GLU CG C 37.013 0.300 1 221 28 28 GLU N N 116.536 0.300 1 222 29 29 SER H H 8.328 0.020 1 223 29 29 SER HA H 4.334 0.020 1 224 29 29 SER CA C 61.524 0.300 1 225 29 29 SER N N 120.517 0.300 1 226 30 30 LEU H H 8.579 0.020 1 227 30 30 LEU HA H 4.076 0.020 1 228 30 30 LEU HB2 H 1.664 0.020 1 229 30 30 LEU HB3 H 1.090 0.020 1 230 30 30 LEU HG H 2.198 0.020 1 231 30 30 LEU HD1 H 0.487 0.020 2 232 30 30 LEU HD2 H 0.855 0.020 2 233 30 30 LEU CA C 57.961 0.300 1 234 30 30 LEU CB C 42.513 0.300 1 235 30 30 LEU CG C 26.457 0.300 1 236 30 30 LEU CD1 C 26.201 0.300 1 237 30 30 LEU CD2 C 25.100 0.300 1 238 30 30 LEU N N 127.053 0.300 1 239 31 31 ARG H H 7.938 0.020 1 240 31 31 ARG HA H 3.838 0.020 1 241 31 31 ARG HB2 H 1.895 0.020 1 242 31 31 ARG HB3 H 2.229 0.020 1 243 31 31 ARG HG2 H 1.397 0.020 2 244 31 31 ARG HG3 H 1.397 0.020 2 245 31 31 ARG HD2 H 3.392 0.020 2 246 31 31 ARG HD3 H 3.059 0.020 2 247 31 31 ARG HE H 7.678 0.020 1 248 31 31 ARG CA C 59.617 0.300 1 249 31 31 ARG CB C 30.590 0.300 1 250 31 31 ARG CG C 27.909 0.300 1 251 31 31 ARG CD C 43.494 0.300 1 252 31 31 ARG N N 120.869 0.300 1 253 31 31 ARG NE N 84.354 0.300 1 254 32 32 SER H H 8.282 0.020 1 255 32 32 SER HA H 4.102 0.020 1 256 32 32 SER HB2 H 3.935 0.020 2 257 32 32 SER HB3 H 3.935 0.020 2 258 32 32 SER CA C 61.427 0.300 1 259 32 32 SER CB C 62.976 0.300 1 260 32 32 SER N N 112.706 0.300 1 261 33 33 HIS H H 7.423 0.020 1 262 33 33 HIS HA H 4.331 0.020 1 263 33 33 HIS HB2 H 3.073 0.020 2 264 33 33 HIS HB3 H 3.073 0.020 2 265 33 33 HIS CA C 60.472 0.300 1 266 33 33 HIS CB C 30.796 0.300 1 267 33 33 HIS N N 115.850 0.300 1 268 34 34 PHE H H 8.248 0.020 1 269 34 34 PHE HA H 4.519 0.020 1 270 34 34 PHE HB2 H 2.784 0.020 1 271 34 34 PHE HB3 H 3.632 0.020 1 272 34 34 PHE HD1 H 7.770 0.020 1 273 34 34 PHE HD2 H 7.770 0.020 1 274 34 34 PHE HE1 H 6.362 0.020 1 275 34 34 PHE HE2 H 6.362 0.020 1 276 34 34 PHE HZ H 6.360 0.020 1 277 34 34 PHE CA C 64.144 0.300 1 278 34 34 PHE CB C 38.359 0.300 1 279 34 34 PHE CD1 C 132.363 0.300 1 280 34 34 PHE CD2 C 132.363 0.300 1 281 34 34 PHE CE1 C 130.480 0.300 1 282 34 34 PHE CE2 C 130.480 0.300 1 283 34 34 PHE CZ C 128.283 0.300 1 284 34 34 PHE N N 113.604 0.300 1 285 35 35 GLU H H 9.218 0.020 1 286 35 35 GLU HA H 4.980 0.020 1 287 35 35 GLU HB2 H 2.131 0.020 2 288 35 35 GLU HB3 H 2.131 0.020 2 289 35 35 GLU HG2 H 2.415 0.020 1 290 35 35 GLU HG3 H 2.547 0.020 1 291 35 35 GLU CA C 57.958 0.300 1 292 35 35 GLU CB C 28.693 0.300 1 293 35 35 GLU CG C 37.130 0.300 1 294 35 35 GLU N N 124.454 0.300 1 295 36 36 GLN H H 7.033 0.020 1 296 36 36 GLN HA H 3.711 0.020 1 297 36 36 GLN HB2 H 0.500 0.020 1 298 36 36 GLN HB3 H 0.718 0.020 1 299 36 36 GLN HG2 H 1.592 0.020 1 300 36 36 GLN HG3 H 2.075 0.020 1 301 36 36 GLN HE21 H 6.605 0.020 1 302 36 36 GLN HE22 H 7.033 0.020 1 303 36 36 GLN CA C 58.224 0.300 1 304 36 36 GLN CB C 27.727 0.300 1 305 36 36 GLN CG C 34.959 0.300 1 306 36 36 GLN N N 116.636 0.300 1 307 36 36 GLN NE2 N 111.921 0.300 1 308 37 37 TRP H H 7.067 0.020 1 309 37 37 TRP HA H 4.462 0.020 1 310 37 37 TRP HB2 H 3.553 0.020 1 311 37 37 TRP HB3 H 3.030 0.020 1 312 37 37 TRP HD1 H 7.113 0.020 1 313 37 37 TRP HE1 H 10.062 0.020 1 314 37 37 TRP HE3 H 7.555 0.020 1 315 37 37 TRP HZ2 H 7.314 0.020 1 316 37 37 TRP HZ3 H 6.072 0.020 1 317 37 37 TRP HH2 H 6.806 0.020 1 318 37 37 TRP CA C 61.623 0.300 1 319 37 37 TRP CB C 29.090 0.300 1 320 37 37 TRP CD1 C 126.104 0.300 1 321 37 37 TRP CE3 C 119.181 0.300 1 322 37 37 TRP CZ2 C 115.120 0.300 1 323 37 37 TRP CZ3 C 123.200 0.300 1 324 37 37 TRP CH2 C 124.279 0.300 1 325 37 37 TRP N N 115.021 0.300 1 326 37 37 TRP NE1 N 130.835 0.300 1 327 38 38 GLY H H 7.306 0.020 1 328 38 38 GLY HA2 H 4.580 0.020 2 329 38 38 GLY HA3 H 3.832 0.020 2 330 38 38 GLY CA C 45.575 0.300 1 331 38 38 GLY N N 105.126 0.300 1 332 39 39 THR H H 8.756 0.020 1 333 39 39 THR HA H 4.249 0.020 1 334 39 39 THR HB H 4.180 0.020 1 335 39 39 THR HG2 H 1.139 0.020 1 336 39 39 THR CA C 62.838 0.300 1 337 39 39 THR CB C 69.862 0.300 1 338 39 39 THR CG2 C 21.526 0.300 1 339 39 39 THR N N 117.128 0.300 1 340 40 40 LEU H H 8.833 0.020 1 341 40 40 LEU HA H 5.017 0.020 1 342 40 40 LEU HB2 H 1.671 0.020 1 343 40 40 LEU HB3 H 1.145 0.020 1 344 40 40 LEU HG H 1.503 0.020 1 345 40 40 LEU HD1 H 0.810 0.020 2 346 40 40 LEU HD2 H 0.115 0.020 2 347 40 40 LEU CA C 53.052 0.300 1 348 40 40 LEU CB C 41.978 0.300 1 349 40 40 LEU CG C 26.880 0.300 1 350 40 40 LEU CD1 C 28.020 0.300 1 351 40 40 LEU CD2 C 24.494 0.300 1 352 40 40 LEU N N 126.491 0.300 1 353 41 41 THR H H 9.003 0.020 1 354 41 41 THR HA H 4.242 0.020 1 355 41 41 THR HB H 4.251 0.020 1 356 41 41 THR HG2 H 0.992 0.020 1 357 41 41 THR CA C 62.358 0.300 1 358 41 41 THR CB C 67.661 0.300 1 359 41 41 THR CG2 C 21.472 0.300 1 360 41 41 THR N N 116.574 0.300 1 361 42 42 ASP H H 7.542 0.020 1 362 42 42 ASP HA H 4.630 0.020 1 363 42 42 ASP HB2 H 2.858 0.020 1 364 42 42 ASP HB3 H 2.373 0.020 1 365 42 42 ASP CA C 54.371 0.300 1 366 42 42 ASP CB C 43.837 0.300 1 367 42 42 ASP N N 118.857 0.300 1 368 43 43 CYS H H 8.093 0.020 1 369 43 43 CYS HA H 4.976 0.020 1 370 43 43 CYS HB2 H 2.726 0.020 2 371 43 43 CYS HB3 H 2.767 0.020 2 372 43 43 CYS CA C 59.139 0.300 1 373 43 43 CYS CB C 26.613 0.300 1 374 43 43 CYS N N 124.120 0.300 1 375 44 44 VAL H H 8.888 0.020 1 376 44 44 VAL HA H 4.620 0.020 1 377 44 44 VAL HB H 2.083 0.020 1 378 44 44 VAL HG1 H 0.622 0.020 2 379 44 44 VAL HG2 H 0.829 0.020 2 380 44 44 VAL CA C 59.830 0.300 1 381 44 44 VAL CB C 35.712 0.300 1 382 44 44 VAL CG1 C 19.387 0.300 1 383 44 44 VAL CG2 C 21.463 0.300 1 384 44 44 VAL N N 127.784 0.300 1 385 45 45 VAL H H 8.197 0.020 1 386 45 45 VAL HA H 3.544 0.020 1 387 45 45 VAL HB H 1.722 0.020 1 388 45 45 VAL HG1 H 0.593 0.020 2 389 45 45 VAL HG2 H 0.447 0.020 2 390 45 45 VAL CA C 62.454 0.300 1 391 45 45 VAL CB C 33.059 0.300 1 392 45 45 VAL CG1 C 20.258 0.300 1 393 45 45 VAL CG2 C 22.836 0.300 1 394 45 45 VAL N N 126.113 0.300 1 395 46 46 MET H H 8.089 0.020 1 396 46 46 MET HA H 4.316 0.020 1 397 46 46 MET HB2 H 0.493 0.020 1 398 46 46 MET HB3 H 1.158 0.020 1 399 46 46 MET HG2 H 2.321 0.020 2 400 46 46 MET HG3 H 1.961 0.020 2 401 46 46 MET HE H 1.898 0.020 1 402 46 46 MET CA C 54.756 0.300 1 403 46 46 MET CB C 29.975 0.300 1 404 46 46 MET CG C 34.311 0.300 1 405 46 46 MET CE C 17.365 0.300 1 406 46 46 MET N N 127.417 0.300 1 407 47 47 ARG H H 8.387 0.020 1 408 47 47 ARG HA H 4.794 0.020 1 409 47 47 ARG HB2 H 1.175 0.020 1 410 47 47 ARG HB3 H 1.381 0.020 1 411 47 47 ARG HG2 H 1.415 0.020 2 412 47 47 ARG HG3 H 1.157 0.020 2 413 47 47 ARG HD2 H 3.025 0.020 2 414 47 47 ARG HD3 H 3.025 0.020 2 415 47 47 ARG CA C 54.301 0.300 1 416 47 47 ARG CB C 34.204 0.300 1 417 47 47 ARG CG C 27.765 0.300 1 418 47 47 ARG CD C 42.691 0.300 1 419 47 47 ARG N N 119.723 0.300 1 420 48 48 ASP H H 8.627 0.020 1 421 48 48 ASP HA H 4.747 0.020 1 422 48 48 ASP HB2 H 2.558 0.020 1 423 48 48 ASP HB3 H 2.964 0.020 1 424 48 48 ASP CA C 51.956 0.300 1 425 48 48 ASP CB C 42.988 0.300 1 426 48 48 ASP N N 125.403 0.300 1 427 49 49 PRO HA H 4.330 0.020 1 428 49 49 PRO HB2 H 2.345 0.020 2 429 49 49 PRO HB3 H 2.345 0.020 2 430 49 49 PRO HG2 H 1.988 0.020 1 431 49 49 PRO HG3 H 2.103 0.020 1 432 49 49 PRO HD2 H 3.952 0.020 2 433 49 49 PRO HD3 H 3.952 0.020 2 434 49 49 PRO CA C 64.611 0.300 1 435 49 49 PRO CB C 31.998 0.300 1 436 49 49 PRO CG C 27.210 0.300 1 437 49 49 PRO CD C 51.058 0.300 1 438 50 50 ASN H H 8.552 0.020 1 439 50 50 ASN HA H 4.746 0.020 1 440 50 50 ASN HB2 H 2.807 0.020 1 441 50 50 ASN HB3 H 2.960 0.020 1 442 50 50 ASN HD21 H 7.931 0.020 1 443 50 50 ASN HD22 H 7.067 0.020 1 444 50 50 ASN CA C 55.322 0.300 1 445 50 50 ASN CB C 39.621 0.300 1 446 50 50 ASN N N 115.419 0.300 1 447 50 50 ASN ND2 N 115.059 0.300 1 448 51 51 THR H H 8.393 0.020 1 449 51 51 THR HA H 4.263 0.020 1 450 51 51 THR HB H 4.312 0.020 1 451 51 51 THR HG2 H 1.191 0.020 1 452 51 51 THR CA C 62.167 0.300 1 453 51 51 THR CB C 70.799 0.300 1 454 51 51 THR CG2 C 21.011 0.300 1 455 51 51 THR N N 108.952 0.300 1 456 52 52 LYS H H 8.121 0.020 1 457 52 52 LYS HA H 3.940 0.020 1 458 52 52 LYS HB2 H 1.523 0.020 2 459 52 52 LYS HB3 H 1.523 0.020 2 460 52 52 LYS HG2 H 1.363 0.020 2 461 52 52 LYS HG3 H 1.231 0.020 2 462 52 52 LYS HD2 H 2.216 0.020 2 463 52 52 LYS HD3 H 1.994 0.020 2 464 52 52 LYS HE2 H 2.959 0.020 2 465 52 52 LYS HE3 H 2.959 0.020 2 466 52 52 LYS CA C 57.660 0.300 1 467 52 52 LYS CB C 29.464 0.300 1 468 52 52 LYS CG C 25.063 0.300 1 469 52 52 LYS CD C 28.746 0.300 1 470 52 52 LYS CE C 42.580 0.300 1 471 52 52 LYS N N 114.666 0.300 1 472 53 53 ARG H H 7.860 0.020 1 473 53 53 ARG HA H 4.151 0.020 1 474 53 53 ARG HB2 H 1.748 0.020 2 475 53 53 ARG HB3 H 1.748 0.020 2 476 53 53 ARG HD2 H 3.119 0.020 2 477 53 53 ARG HD3 H 3.119 0.020 2 478 53 53 ARG CA C 56.184 0.300 1 479 53 53 ARG CB C 30.915 0.300 1 480 53 53 ARG CD C 43.296 0.300 1 481 53 53 ARG N N 120.466 0.300 1 482 54 54 SER H H 8.668 0.020 1 483 54 54 SER HA H 4.121 0.020 1 484 54 54 SER HB2 H 3.683 0.020 2 485 54 54 SER HB3 H 3.683 0.020 2 486 54 54 SER CA C 58.714 0.300 1 487 54 54 SER CB C 63.725 0.300 1 488 54 54 SER N N 116.729 0.300 1 489 55 55 ARG H H 8.849 0.020 1 490 55 55 ARG HA H 4.343 0.020 1 491 55 55 ARG HB2 H 2.498 0.020 1 492 55 55 ARG HB3 H 0.878 0.020 1 493 55 55 ARG HG2 H 1.532 0.020 2 494 55 55 ARG HG3 H 1.439 0.020 2 495 55 55 ARG HD2 H 2.684 0.020 2 496 55 55 ARG HD3 H 3.221 0.020 2 497 55 55 ARG CA C 56.350 0.300 1 498 55 55 ARG CB C 32.043 0.300 1 499 55 55 ARG CG C 27.683 0.300 1 500 55 55 ARG CD C 44.661 0.300 1 501 55 55 ARG N N 123.532 0.300 1 502 56 56 GLY H H 9.173 0.020 1 503 56 56 GLY HA2 H 4.358 0.020 1 504 56 56 GLY HA3 H 3.390 0.020 1 505 56 56 GLY CA C 46.063 0.300 1 506 56 56 GLY N N 106.586 0.300 1 507 57 57 PHE H H 7.063 0.020 1 508 57 57 PHE HA H 5.114 0.020 1 509 57 57 PHE HB2 H 2.082 0.020 2 510 57 57 PHE HB3 H 2.595 0.020 2 511 57 57 PHE HD1 H 6.533 0.020 1 512 57 57 PHE HD2 H 6.533 0.020 1 513 57 57 PHE HE1 H 7.195 0.020 1 514 57 57 PHE HE2 H 7.195 0.020 1 515 57 57 PHE CA C 54.551 0.300 1 516 57 57 PHE CB C 41.953 0.300 1 517 57 57 PHE CD1 C 128.268 0.300 1 518 57 57 PHE CD2 C 128.268 0.300 1 519 57 57 PHE CE1 C 131.056 0.300 1 520 57 57 PHE CE2 C 131.056 0.300 1 521 57 57 PHE N N 113.100 0.300 1 522 58 58 GLY H H 7.799 0.020 1 523 58 58 GLY HA2 H 3.740 0.020 2 524 58 58 GLY HA3 H 3.800 0.020 2 525 58 58 GLY CA C 44.679 0.300 1 526 58 58 GLY N N 106.544 0.300 1 527 59 59 PHE H H 8.597 0.020 1 528 59 59 PHE HA H 5.565 0.020 1 529 59 59 PHE HB2 H 2.712 0.020 1 530 59 59 PHE HB3 H 2.267 0.020 1 531 59 59 PHE HD1 H 6.707 0.020 1 532 59 59 PHE HD2 H 6.707 0.020 1 533 59 59 PHE HE1 H 7.012 0.020 1 534 59 59 PHE HE2 H 7.012 0.020 1 535 59 59 PHE HZ H 6.731 0.020 1 536 59 59 PHE CA C 56.474 0.300 1 537 59 59 PHE CB C 44.662 0.300 1 538 59 59 PHE CD1 C 131.360 0.300 1 539 59 59 PHE CD2 C 131.360 0.300 1 540 59 59 PHE CE1 C 130.814 0.300 1 541 59 59 PHE CE2 C 130.752 0.300 1 542 59 59 PHE CZ C 128.225 0.300 1 543 59 59 PHE N N 114.103 0.300 1 544 60 60 VAL H H 8.440 0.020 1 545 60 60 VAL HA H 4.512 0.020 1 546 60 60 VAL HB H 1.658 0.020 1 547 60 60 VAL HG1 H 0.247 0.020 2 548 60 60 VAL HG2 H 0.482 0.020 2 549 60 60 VAL CA C 59.475 0.300 1 550 60 60 VAL CB C 34.530 0.300 1 551 60 60 VAL CG1 C 19.751 0.300 1 552 60 60 VAL CG2 C 22.147 0.300 1 553 60 60 VAL N N 114.127 0.300 1 554 61 61 THR H H 8.074 0.020 1 555 61 61 THR HA H 5.115 0.020 1 556 61 61 THR HB H 3.735 0.020 1 557 61 61 THR HG2 H 1.080 0.020 1 558 61 61 THR CA C 61.055 0.300 1 559 61 61 THR CB C 70.119 0.300 1 560 61 61 THR CG2 C 22.525 0.300 1 561 61 61 THR N N 119.640 0.300 1 562 62 62 TYR HA H 5.395 0.020 1 563 62 62 TYR HB2 H 2.799 0.020 1 564 62 62 TYR HB3 H 3.749 0.020 1 565 62 62 TYR HD1 H 6.925 0.020 1 566 62 62 TYR HD2 H 6.925 0.020 1 567 62 62 TYR HE1 H 6.444 0.020 1 568 62 62 TYR HE2 H 6.444 0.020 1 569 62 62 TYR CA C 58.215 0.300 1 570 62 62 TYR CB C 42.279 0.300 1 571 62 62 TYR CD1 C 133.132 0.300 1 572 62 62 TYR CD2 C 133.132 0.300 1 573 62 62 TYR CE1 C 117.846 0.300 1 574 62 62 TYR CE2 C 117.846 0.300 1 575 63 63 ALA H H 8.742 0.020 1 576 63 63 ALA HA H 4.078 0.020 1 577 63 63 ALA HB H 1.669 0.020 1 578 63 63 ALA CA C 55.223 0.300 1 579 63 63 ALA CB C 19.091 0.300 1 580 63 63 ALA N N 121.462 0.300 1 581 64 64 THR H H 7.974 0.020 1 582 64 64 THR HA H 4.923 0.020 1 583 64 64 THR HB H 4.706 0.020 1 584 64 64 THR HG2 H 1.215 0.020 1 585 64 64 THR CA C 59.177 0.300 1 586 64 64 THR CB C 73.198 0.300 1 587 64 64 THR CG2 C 21.758 0.300 1 588 64 64 THR N N 105.145 0.300 1 589 65 65 VAL H H 8.956 0.020 1 590 65 65 VAL HA H 3.721 0.020 1 591 65 65 VAL HB H 2.047 0.020 1 592 65 65 VAL HG1 H 0.939 0.020 2 593 65 65 VAL CA C 65.424 0.300 1 594 65 65 VAL CB C 31.553 0.300 1 595 65 65 VAL CG1 C 22.461 0.300 1 596 65 65 VAL CG2 C 21.760 0.300 1 597 65 65 VAL N N 120.802 0.300 1 598 66 66 GLU H H 8.672 0.020 1 599 66 66 GLU HA H 4.059 0.020 1 600 66 66 GLU HB2 H 1.960 0.020 2 601 66 66 GLU HB3 H 2.105 0.020 2 602 66 66 GLU HG2 H 2.321 0.020 2 603 66 66 GLU HG3 H 2.417 0.020 2 604 66 66 GLU CA C 60.435 0.300 1 605 66 66 GLU CB C 28.828 0.300 1 606 66 66 GLU CG C 37.165 0.300 1 607 66 66 GLU N N 120.869 0.300 1 608 67 67 GLU H H 7.515 0.020 1 609 67 67 GLU HA H 3.849 0.020 1 610 67 67 GLU HB2 H 1.777 0.020 2 611 67 67 GLU HB3 H 1.777 0.020 2 612 67 67 GLU HG2 H 2.285 0.020 1 613 67 67 GLU HG3 H 2.658 0.020 1 614 67 67 GLU CA C 59.446 0.300 1 615 67 67 GLU CB C 29.539 0.300 1 616 67 67 GLU CG C 38.035 0.300 1 617 67 67 GLU N N 120.916 0.300 1 618 68 68 VAL H H 6.887 0.020 1 619 68 68 VAL HA H 3.205 0.020 1 620 68 68 VAL HB H 2.399 0.020 1 621 68 68 VAL HG1 H 1.240 0.020 2 622 68 68 VAL HG2 H 1.016 0.020 2 623 68 68 VAL CA C 66.353 0.300 1 624 68 68 VAL CB C 31.126 0.300 1 625 68 68 VAL CG1 C 24.521 0.300 1 626 68 68 VAL CG2 C 21.836 0.300 1 627 68 68 VAL N N 118.418 0.300 1 628 69 69 ASP H H 8.074 0.020 1 629 69 69 ASP HA H 4.178 0.020 1 630 69 69 ASP HB2 H 2.699 0.020 2 631 69 69 ASP HB3 H 2.509 0.020 2 632 69 69 ASP CA C 57.389 0.300 1 633 69 69 ASP CB C 39.960 0.300 1 634 69 69 ASP N N 119.640 0.300 1 635 70 70 ALA H H 7.740 0.020 1 636 70 70 ALA HA H 4.078 0.020 1 637 70 70 ALA HB H 1.711 0.020 1 638 70 70 ALA CA C 55.223 0.300 1 639 70 70 ALA CB C 18.078 0.300 1 640 70 70 ALA N N 123.070 0.300 1 641 71 71 ALA H H 8.095 0.020 1 642 71 71 ALA HA H 3.045 0.020 1 643 71 71 ALA HB H 1.384 0.020 1 644 71 71 ALA CA C 55.300 0.300 1 645 71 71 ALA CB C 17.870 0.300 1 646 71 71 ALA N N 121.446 0.300 1 647 72 72 MET H H 8.718 0.020 1 648 72 72 MET HA H 4.324 0.020 1 649 72 72 MET HB2 H 1.992 0.020 1 650 72 72 MET HB3 H 2.240 0.020 1 651 72 72 MET HG2 H 2.572 0.020 1 652 72 72 MET HG3 H 2.454 0.020 1 653 72 72 MET HE H 2.008 0.020 1 654 72 72 MET CA C 56.913 0.300 1 655 72 72 MET CB C 31.216 0.300 1 656 72 72 MET CG C 33.524 0.300 1 657 72 72 MET CE C 16.423 0.300 1 658 72 72 MET N N 118.450 0.300 1 659 73 73 ASN H H 8.140 0.020 1 660 73 73 ASN HA H 4.541 0.020 1 661 73 73 ASN HB2 H 2.784 0.020 2 662 73 73 ASN HB3 H 2.864 0.020 2 663 73 73 ASN HD21 H 6.862 0.020 2 664 73 73 ASN HD22 H 7.507 0.020 2 665 73 73 ASN CA C 54.848 0.300 1 666 73 73 ASN CB C 38.448 0.300 1 667 73 73 ASN N N 119.035 0.300 1 668 73 73 ASN ND2 N 112.734 0.300 1 669 74 74 ALA H H 6.990 0.020 1 670 74 74 ALA HA H 4.302 0.020 1 671 74 74 ALA HB H 0.882 0.020 1 672 74 74 ALA CA C 51.257 0.300 1 673 74 74 ALA CB C 18.848 0.300 1 674 74 74 ALA N N 122.267 0.300 1 675 75 75 ARG H H 6.754 0.020 1 676 75 75 ARG HA H 3.600 0.020 1 677 75 75 ARG CA C 55.232 0.300 1 678 75 75 ARG N N 116.831 0.300 1 679 76 76 PRO HA H 4.462 0.020 1 680 76 76 PRO HB2 H 2.379 0.020 1 681 76 76 PRO HB3 H 1.852 0.020 1 682 76 76 PRO HD2 H 3.559 0.020 2 683 76 76 PRO HD3 H 3.445 0.020 2 684 76 76 PRO CA C 61.623 0.300 1 685 76 76 PRO CB C 35.002 0.300 1 686 76 76 PRO CD C 50.556 0.300 1 687 77 77 HIS H H 9.444 0.020 1 688 77 77 HIS HA H 4.506 0.020 1 689 77 77 HIS HB2 H 2.767 0.020 1 690 77 77 HIS HB3 H 2.345 0.020 1 691 77 77 HIS HD2 H 6.707 0.020 1 692 77 77 HIS HE1 H 8.178 0.020 1 693 77 77 HIS CA C 56.355 0.300 1 694 77 77 HIS CB C 33.055 0.300 1 695 77 77 HIS CD2 C 115.818 0.300 1 696 77 77 HIS CE1 C 138.654 0.300 1 697 77 77 HIS N N 122.063 0.300 1 698 78 78 LYS H H 8.503 0.020 1 699 78 78 LYS HA H 4.845 0.020 1 700 78 78 LYS HB2 H 1.411 0.020 2 701 78 78 LYS HB3 H 1.608 0.020 2 702 78 78 LYS HG2 H 0.977 0.020 2 703 78 78 LYS HG3 H 0.977 0.020 2 704 78 78 LYS HD2 H 1.526 0.020 2 705 78 78 LYS HD3 H 1.526 0.020 2 706 78 78 LYS HE2 H 2.773 0.020 2 707 78 78 LYS HE3 H 2.773 0.020 2 708 78 78 LYS CA C 54.740 0.300 1 709 78 78 LYS CB C 33.421 0.300 1 710 78 78 LYS CG C 25.230 0.300 1 711 78 78 LYS CD C 29.470 0.300 1 712 78 78 LYS CE C 41.704 0.300 1 713 78 78 LYS N N 125.556 0.300 1 714 79 79 VAL H H 8.542 0.020 1 715 79 79 VAL HA H 3.920 0.020 1 716 79 79 VAL HB H 1.688 0.020 1 717 79 79 VAL HG1 H 0.636 0.020 2 718 79 79 VAL HG2 H 0.013 0.020 2 719 79 79 VAL CA C 60.736 0.300 1 720 79 79 VAL CB C 32.999 0.300 1 721 79 79 VAL CG1 C 21.149 0.300 1 722 79 79 VAL CG2 C 20.470 0.300 1 723 79 79 VAL N N 124.898 0.300 1 724 80 80 ASP H H 9.520 0.020 1 725 80 80 ASP HA H 4.191 0.020 1 726 80 80 ASP HB2 H 2.699 0.020 1 727 80 80 ASP HB3 H 2.439 0.020 1 728 80 80 ASP CA C 55.862 0.300 1 729 80 80 ASP CB C 39.662 0.300 1 730 80 80 ASP N N 128.304 0.300 1 731 81 81 GLY H H 8.457 0.020 1 732 81 81 GLY HA2 H 3.420 0.020 1 733 81 81 GLY HA3 H 4.132 0.020 1 734 81 81 GLY CA C 45.483 0.300 1 735 81 81 GLY N N 101.552 0.300 1 736 82 82 ARG H H 7.515 0.020 1 737 82 82 ARG HA H 4.614 0.020 1 738 82 82 ARG HB2 H 1.740 0.020 2 739 82 82 ARG HB3 H 1.740 0.020 2 740 82 82 ARG HG2 H 1.582 0.020 1 741 82 82 ARG HG3 H 1.451 0.020 1 742 82 82 ARG HD2 H 3.128 0.020 2 743 82 82 ARG HD3 H 3.128 0.020 2 744 82 82 ARG CA C 53.383 0.300 1 745 82 82 ARG CB C 32.948 0.300 1 746 82 82 ARG CG C 26.358 0.300 1 747 82 82 ARG CD C 42.687 0.300 1 748 82 82 ARG N N 120.916 0.300 1 749 83 83 VAL H H 8.627 0.020 1 750 83 83 VAL HA H 4.435 0.020 1 751 83 83 VAL HB H 1.950 0.020 1 752 83 83 VAL HG1 H 0.896 0.020 2 753 83 83 VAL HG2 H 0.944 0.020 2 754 83 83 VAL CA C 63.256 0.300 1 755 83 83 VAL CB C 30.803 0.300 1 756 83 83 VAL CG1 C 21.998 0.300 1 757 83 83 VAL CG2 C 21.589 0.300 1 758 83 83 VAL N N 125.403 0.300 1 759 84 84 VAL H H 8.214 0.020 1 760 84 84 VAL HA H 4.577 0.020 1 761 84 84 VAL HB H 2.003 0.020 1 762 84 84 VAL HG1 H 0.610 0.020 2 763 84 84 VAL HG2 H 0.733 0.020 2 764 84 84 VAL CA C 59.367 0.300 1 765 84 84 VAL CB C 32.708 0.300 1 766 84 84 VAL CG1 C 18.812 0.300 1 767 84 84 VAL CG2 C 22.308 0.300 1 768 84 84 VAL N N 122.845 0.300 1 769 85 85 GLU H H 8.776 0.020 1 770 85 85 GLU HA H 5.017 0.020 1 771 85 85 GLU CA C 53.052 0.300 1 772 85 85 GLU N N 121.627 0.300 1 773 86 86 PRO HA H 5.479 0.020 1 774 86 86 PRO HB2 H 1.816 0.020 1 775 86 86 PRO HB3 H 2.031 0.020 1 776 86 86 PRO HG2 H 1.683 0.020 1 777 86 86 PRO HG3 H 2.176 0.020 1 778 86 86 PRO HD2 H 3.877 0.020 2 779 86 86 PRO HD3 H 3.877 0.020 2 780 86 86 PRO CA C 61.036 0.300 1 781 86 86 PRO CB C 32.247 0.300 1 782 86 86 PRO CG C 27.882 0.300 1 783 86 86 PRO CD C 50.868 0.300 1 784 87 87 LYS H H 9.766 0.020 1 785 87 87 LYS HA H 4.700 0.020 1 786 87 87 LYS HB2 H 1.730 0.020 2 787 87 87 LYS HB3 H 2.003 0.020 2 788 87 87 LYS HG2 H 1.492 0.020 2 789 87 87 LYS HG3 H 1.492 0.020 2 790 87 87 LYS HE2 H 3.094 0.020 2 791 87 87 LYS HE3 H 2.906 0.020 2 792 87 87 LYS CA C 54.733 0.300 1 793 87 87 LYS CB C 37.183 0.300 1 794 87 87 LYS CG C 25.372 0.300 1 795 87 87 LYS CE C 42.423 0.300 1 796 87 87 LYS N N 121.634 0.300 1 797 88 88 ARG H H 8.825 0.020 1 798 88 88 ARG HA H 4.302 0.020 1 799 88 88 ARG HB2 H 1.734 0.020 1 800 88 88 ARG HB3 H 1.823 0.020 1 801 88 88 ARG HG2 H 1.519 0.020 2 802 88 88 ARG HG3 H 1.590 0.020 2 803 88 88 ARG HD2 H 3.175 0.020 1 804 88 88 ARG HD3 H 3.261 0.020 1 805 88 88 ARG CA C 57.692 0.300 1 806 88 88 ARG CB C 28.623 0.300 1 807 88 88 ARG CG C 28.500 0.300 1 808 88 88 ARG CD C 42.444 0.300 1 809 88 88 ARG N N 121.765 0.300 1 810 89 89 ALA H H 8.217 0.020 1 811 89 89 ALA HA H 5.431 0.020 1 812 89 89 ALA HB H 1.573 0.020 1 813 89 89 ALA CA C 52.544 0.300 1 814 89 89 ALA CB C 18.915 0.300 1 815 89 89 ALA N N 126.721 0.300 1 816 90 90 VAL H H 9.717 0.020 1 817 90 90 VAL HA H 4.267 0.020 1 818 90 90 VAL HB H 1.486 0.020 1 819 90 90 VAL HG1 H 0.755 0.020 2 820 90 90 VAL HG2 H 0.803 0.020 2 821 90 90 VAL CA C 61.145 0.300 1 822 90 90 VAL CB C 33.270 0.300 1 823 90 90 VAL CG1 C 20.422 0.300 1 824 90 90 VAL CG2 C 21.208 0.300 1 825 90 90 VAL N N 126.610 0.300 1 826 91 91 SER H H 9.002 0.020 1 827 91 91 SER HA H 4.273 0.020 1 828 91 91 SER HB2 H 3.970 0.020 2 829 91 91 SER HB3 H 3.970 0.020 2 830 91 91 SER CA C 58.772 0.300 1 831 91 91 SER CB C 64.101 0.300 1 832 91 91 SER N N 123.676 0.300 1 833 92 92 ARG H H 8.796 0.020 1 834 92 92 ARG HA H 4.079 0.020 1 835 92 92 ARG HB2 H 1.526 0.020 2 836 92 92 ARG HB3 H 1.526 0.020 2 837 92 92 ARG HG2 H 1.409 0.020 2 838 92 92 ARG HG3 H 1.683 0.020 2 839 92 92 ARG HD2 H 3.029 0.020 2 840 92 92 ARG HD3 H 3.029 0.020 2 841 92 92 ARG CA C 58.426 0.300 1 842 92 92 ARG CB C 30.472 0.300 1 843 92 92 ARG CG C 27.890 0.300 1 844 92 92 ARG CD C 43.476 0.300 1 845 92 92 ARG N N 124.222 0.300 1 846 93 93 GLU H H 8.630 0.020 1 847 93 93 GLU HA H 4.046 0.020 1 848 93 93 GLU HB2 H 1.930 0.020 2 849 93 93 GLU HB3 H 1.867 0.020 2 850 93 93 GLU HG2 H 2.231 0.020 2 851 93 93 GLU HG3 H 2.231 0.020 2 852 93 93 GLU CA C 58.079 0.300 1 853 93 93 GLU CB C 29.573 0.300 1 854 93 93 GLU CG C 36.527 0.300 1 855 93 93 GLU N N 120.282 0.300 1 856 94 94 ASP H H 7.938 0.020 1 857 94 94 ASP HA H 4.541 0.020 1 858 94 94 ASP HB2 H 2.620 0.020 1 859 94 94 ASP HB3 H 2.558 0.020 1 860 94 94 ASP CA C 54.848 0.300 1 861 94 94 ASP CB C 41.139 0.300 1 862 94 94 ASP N N 120.869 0.300 1 863 95 95 SER H H 7.891 0.020 1 864 95 95 SER HA H 4.242 0.020 1 865 95 95 SER HB2 H 3.883 0.020 2 866 95 95 SER HB3 H 3.883 0.020 2 867 95 95 SER CA C 58.897 0.300 1 868 95 95 SER CB C 63.880 0.300 1 869 95 95 SER N N 115.604 0.300 1 870 96 96 GLN H H 7.981 0.020 1 871 96 96 GLN HA H 4.263 0.020 1 872 96 96 GLN HB2 H 2.035 0.020 2 873 96 96 GLN HB3 H 1.927 0.020 2 874 96 96 GLN HG2 H 2.301 0.020 2 875 96 96 GLN HG3 H 2.301 0.020 2 876 96 96 GLN HE21 H 6.751 0.020 2 877 96 96 GLN HE22 H 7.507 0.020 2 878 96 96 GLN CA C 55.864 0.300 1 879 96 96 GLN CB C 29.106 0.300 1 880 96 96 GLN CG C 33.867 0.300 1 881 96 96 GLN N N 121.523 0.300 1 882 96 96 GLN NE2 N 112.591 0.300 1 883 97 97 ARG H H 7.803 0.020 1 884 97 97 ARG HA H 4.118 0.020 1 885 97 97 ARG CA C 57.409 0.300 1 886 97 97 ARG N N 127.484 0.300 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCc(CO)NH TOCSY' '3D hCC(CO)NH TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D F1eF3f 13C-filtered/edited NOESY' '2D F1fF2f 13C-filtered NOESY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_4 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 U H1' H 5.899 0.020 1 2 1 1 U H2' H 4.481 0.020 1 3 1 1 U H3' H 4.688 0.020 1 4 1 1 U H4' H 4.325 0.020 1 5 1 1 U H5 H 5.800 0.020 1 6 1 1 U H5' H 3.844 0.020 2 7 1 1 U H5'' H 3.908 0.020 2 8 1 1 U H6 H 7.833 0.020 1 9 2 2 U H1' H 6.338 0.020 1 10 2 2 U H2' H 4.517 0.020 1 11 2 2 U H3' H 4.944 0.020 1 12 2 2 U H4' H 4.234 0.020 1 13 2 2 U H5 H 6.064 0.020 1 14 2 2 U H5' H 4.155 0.020 2 15 2 2 U H5'' H 4.333 0.020 2 16 2 2 U H6 H 8.043 0.020 1 17 3 3 A H1' H 6.168 0.020 1 18 3 3 A H2 H 8.440 0.020 1 19 3 3 A H2' H 4.864 0.020 1 20 3 3 A H3' H 4.718 0.020 1 21 3 3 A H4' H 4.242 0.020 1 22 3 3 A H5' H 3.551 0.020 2 23 3 3 A H5'' H 3.663 0.020 2 24 3 3 A H8 H 7.903 0.020 1 25 4 4 G H1 H 11.120 0.020 1 26 4 4 G H1' H 5.988 0.020 1 27 4 4 G H2' H 5.093 0.020 1 28 4 4 G H3' H 4.761 0.020 1 29 4 4 G H4' H 4.591 0.020 1 30 4 4 G H8 H 8.001 0.020 1 31 5 5 G H1' H 5.913 0.020 1 32 5 5 G H2' H 4.779 0.020 1 33 5 5 G H3' H 4.602 0.020 1 34 5 5 G H4' H 4.424 0.020 1 35 5 5 G H5' H 4.350 0.020 2 36 5 5 G H5'' H 4.158 0.020 2 37 5 5 G H8 H 8.073 0.020 1 38 6 6 U H1' H 5.843 0.020 1 39 6 6 U H2' H 4.338 0.020 1 40 6 6 U H3' H 4.559 0.020 1 41 6 6 U H4' H 4.418 0.020 1 42 6 6 U H5 H 5.660 0.020 1 43 6 6 U H5' H 4.089 0.020 2 44 6 6 U H5'' H 4.226 0.020 2 45 6 6 U H6 H 7.767 0.020 1 46 7 7 C H1' H 5.890 0.020 1 47 7 7 C H2' H 4.173 0.020 1 48 7 7 C H3' H 4.232 0.020 1 49 7 7 C H4' H 4.191 0.020 1 50 7 7 C H5 H 5.989 0.020 1 51 7 7 C H6 H 7.850 0.020 1 stop_ save_