data_19922 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments of human TDP-43 RRM2 ; _BMRB_accession_number 19922 _BMRB_flat_file_name bmr19922.str _Entry_type original _Submission_date 2014-04-18 _Accession_date 2014-04-18 _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 Rabdano Sevastyan O. . 2 Podkorytov Ivan S. . 3 Yuwen Tairan . . 4 Groves Adam . . 5 Chamberlain Kyle O. . 6 Yakimov Alexander . . 7 Skrynnikov Nikolai R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 69 "13C chemical shifts" 221 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19290 'human TDP-43 tandem RRMs in complex with UG-rich RNA' stop_ _Original_release_date 2014-05-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone 1H, 13C, and 15N Chemical Shift Assignments of human TDP-43 RRM2' _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 Rabdano Sevastyan O. . 2 Podkorytov Ivan S. . 3 Yuwen Tairan . . 4 Groves Adam . . 5 Chamberlain Kyle O. . 6 Yakimov Alexander . . 7 Skrynnikov Nikolai R. . 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 . loop_ _Keyword TDP-43 RRM2 'NMR assignment' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TDP-43 RRM2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TDP-43 RRM2, 1' $TDP-43_RRM2 'TDP-43 RRM2, 2' $TDP-43_RRM2 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_TDP-43_RRM2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TDP-43_RRM2 _Molecular_mass 8703 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MRKVFVGRCTEDMTEDELRE FFSQYGDVMDVFIPKPFRAF AFVTFADDQIAQSLCGEDLI IKGISVHISNAEPKHN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ARG 3 3 LYS 4 4 VAL 5 5 PHE 6 6 VAL 7 7 GLY 8 8 ARG 9 9 CYS 10 10 THR 11 11 GLU 12 12 ASP 13 13 MET 14 14 THR 15 15 GLU 16 16 ASP 17 17 GLU 18 18 LEU 19 19 ARG 20 20 GLU 21 21 PHE 22 22 PHE 23 23 SER 24 24 GLN 25 25 TYR 26 26 GLY 27 27 ASP 28 28 VAL 29 29 MET 30 30 ASP 31 31 VAL 32 32 PHE 33 33 ILE 34 34 PRO 35 35 LYS 36 36 PRO 37 37 PHE 38 38 ARG 39 39 ALA 40 40 PHE 41 41 ALA 42 42 PHE 43 43 VAL 44 44 THR 45 45 PHE 46 46 ALA 47 47 ASP 48 48 ASP 49 49 GLN 50 50 ILE 51 51 ALA 52 52 GLN 53 53 SER 54 54 LEU 55 55 CYS 56 56 GLY 57 57 GLU 58 58 ASP 59 59 LEU 60 60 ILE 61 61 ILE 62 62 LYS 63 63 GLY 64 64 ILE 65 65 SER 66 66 VAL 67 67 HIS 68 68 ILE 69 69 SER 70 70 ASN 71 71 ALA 72 72 GLU 73 73 PRO 74 74 LYS 75 75 HIS 76 76 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 BMRB 19290 TAR_DNA-BINDING_PROTEIN_43 98.68 174 100.00 100.00 8.74e-47 PDB 1WF0 "Solution Structure Of Rrm Domain In Tar Dna-Binding Protein- 43" 96.05 88 98.63 98.63 3.96e-45 PDB 4BS2 "Nmr Structure Of Human Tdp-43 Tandem Rrms In Complex With Ug-rich Rna" 98.68 174 100.00 100.00 7.60e-47 DBJ BAD96474 "TAR DNA binding protein variant [Homo sapiens]" 98.68 414 98.67 98.67 4.29e-46 DBJ BAE87159 "unnamed protein product [Macaca fascicularis]" 98.68 298 98.67 98.67 9.02e-45 DBJ BAG35326 "unnamed protein product [Homo sapiens]" 98.68 414 100.00 100.00 3.26e-47 DBJ BAG58707 "unnamed protein product [Homo sapiens]" 98.68 298 100.00 100.00 2.67e-48 DBJ BAG61425 "unnamed protein product [Homo sapiens]" 98.68 330 100.00 100.00 5.72e-48 EMBL CAB43367 "hypothetical protein [Homo sapiens]" 98.68 414 100.00 100.00 3.26e-47 EMBL CAG38565 "TARDBP [Homo sapiens]" 98.68 414 100.00 100.00 3.26e-47 EMBL CAH92854 "hypothetical protein [Pongo abelii]" 98.68 414 100.00 100.00 3.26e-47 EMBL CAL37794 "hypothetical protein [synthetic construct]" 98.68 414 100.00 100.00 3.26e-47 GB AAA70033 "TAR DNA-binding protein-43 [Homo sapiens]" 98.68 414 100.00 100.00 3.26e-47 GB AAH71657 "TARDBP protein [Homo sapiens]" 98.68 414 100.00 100.00 3.26e-47 GB AAH95435 "TAR DNA binding protein [Homo sapiens]" 98.68 414 100.00 100.00 3.26e-47 GB ABO32290 "TDP43 [Homo sapiens]" 98.68 416 100.00 100.00 3.38e-47 GB ABO32291 "TDP43 splice variant 1 [Homo sapiens]" 98.68 414 100.00 100.00 3.26e-47 REF NP_001127597 "TAR DNA-binding protein 43 [Pongo abelii]" 98.68 414 100.00 100.00 3.26e-47 REF NP_031401 "TAR DNA-binding protein 43 [Homo sapiens]" 98.68 414 100.00 100.00 3.26e-47 REF XP_001102660 "PREDICTED: TAR DNA-binding protein 43 [Macaca mulatta]" 98.68 414 100.00 100.00 3.26e-47 REF XP_002750326 "PREDICTED: TAR DNA-binding protein 43 [Callithrix jacchus]" 98.68 414 97.33 100.00 4.76e-46 REF XP_003274288 "PREDICTED: TAR DNA-binding protein 43 isoform X1 [Nomascus leucogenys]" 98.68 414 100.00 100.00 3.26e-47 SP Q13148 "RecName: Full=TAR DNA-binding protein 43; Short=TDP-43" 98.68 414 100.00 100.00 3.26e-47 SP Q5R5W2 "RecName: Full=TAR DNA-binding protein 43; Short=TDP-43" 98.68 414 100.00 100.00 3.26e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TDP-43_RRM2 Human 9606 Eukaryota Metazoa Homo sapiens 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 $TDP-43_RRM2 'recombinant technology' . Escherichia coli . pET-15 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 $TDP-43_RRM2 1.5 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] 'sodium phosphate' 20 mM 'natural abundance' DTT 22 mM 'natural abundance' 'sodium azide' 0.2 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.9.0.0 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance-III _Field_strength 500 _Details ; Room temperature TBI probe; NMR studies were performed at the Centre for Magnetic Resonance, St. Petersburg State University ; 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_3D_HN(CO)CACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.7 . pH pressure 1 . atm 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 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.0 DSS C 13 'methyl protons' ppm 0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 DSS N 15 'methyl protons' ppm 0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' HN(CA)CO '3D HN(CO)CA' '3D HN(CO)CACB' '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 'TDP-43 RRM2, 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 1 1 MET C C 172.5 0.1 1 2 1 1 MET CA C 55.2 0.1 1 3 1 1 MET CB C 33.7 0.1 1 4 2 2 ARG H H 8.63 0.01 1 5 2 2 ARG C C 173.2 0.1 1 6 2 2 ARG CA C 55.7 0.1 1 7 2 2 ARG CB C 34.2 0.1 1 8 2 2 ARG N N 122.6 0.1 1 9 3 3 LYS H H 8.80 0.01 1 10 3 3 LYS C C 175.9 0.1 1 11 3 3 LYS CA C 55.1 0.1 1 12 3 3 LYS CB C 35.0 0.1 1 13 3 3 LYS N N 127.6 0.1 1 14 4 4 VAL H H 9.15 0.01 1 15 4 4 VAL C C 173.5 0.1 1 16 4 4 VAL CA C 59.4 0.1 1 17 4 4 VAL CB C 33.7 0.1 1 18 4 4 VAL N N 117.0 0.1 1 19 5 5 PHE H H 9.03 0.01 1 20 5 5 PHE C C 173.9 0.1 1 21 5 5 PHE CA C 57.1 0.1 1 22 5 5 PHE CB C 41.2 0.1 1 23 5 5 PHE N N 123.0 0.1 1 24 6 6 VAL H H 8.89 0.01 1 25 6 6 VAL C C 174.8 0.1 1 26 6 6 VAL CA C 60.9 0.1 1 27 6 6 VAL CB C 32.1 0.1 1 28 6 6 VAL N N 126.7 0.1 1 29 7 7 GLY H H 9.37 0.01 1 30 7 7 GLY C C 173.5 0.1 1 31 7 7 GLY CA C 44.2 0.1 1 32 7 7 GLY N N 113.2 0.1 1 33 8 8 ARG H H 8.31 0.01 1 34 8 8 ARG C C 176.4 0.1 1 35 8 8 ARG CA C 58.2 0.1 1 36 8 8 ARG CB C 28.3 0.1 1 37 8 8 ARG N N 111.4 0.1 1 38 9 9 CYS H H 7.17 0.01 1 39 9 9 CYS C C 174.8 0.1 1 40 9 9 CYS CA C 60.6 0.1 1 41 9 9 CYS CB C 28.4 0.1 1 42 9 9 CYS N N 113.6 0.1 1 43 10 10 THR H H 7.75 0.01 1 44 10 10 THR C C 177.2 0.1 1 45 10 10 THR CA C 60.2 0.1 1 46 10 10 THR CB C 70.6 0.1 1 47 10 10 THR N N 110.0 0.1 1 48 11 11 GLU H H 9.03 0.01 1 49 11 11 GLU C C 175.5 0.1 1 50 11 11 GLU CA C 58.7 0.1 1 51 11 11 GLU CB C 29.3 0.1 1 52 11 11 GLU N N 121.9 0.1 1 53 12 12 ASP H H 8.03 0.01 1 54 12 12 ASP C C 175.9 0.1 1 55 12 12 ASP CA C 53.5 0.1 1 56 12 12 ASP CB C 40.9 0.1 1 57 12 12 ASP N N 113.7 0.1 1 58 13 13 MET H H 7.17 0.01 1 59 13 13 MET C C 175.5 0.1 1 60 13 13 MET CA C 56.4 0.1 1 61 13 13 MET CB C 32.4 0.1 1 62 13 13 MET N N 119.9 0.1 1 63 14 14 THR H H 8.16 0.01 1 64 14 14 THR C C 175.2 0.1 1 65 14 14 THR CA C 59.6 0.1 1 66 14 14 THR CB C 71.6 0.1 1 67 14 14 THR N N 113.5 0.1 1 68 15 15 GLU H H 9.63 0.01 1 69 15 15 GLU C C 178.8 0.1 1 70 15 15 GLU CA C 61.1 0.1 1 71 15 15 GLU CB C 28.9 0.1 1 72 15 15 GLU N N 121.2 0.1 1 73 16 16 ASP H H 8.36 0.01 1 74 16 16 ASP C C 178.9 0.1 1 75 16 16 ASP CA C 57.4 0.1 1 76 16 16 ASP CB C 40.6 0.1 1 77 16 16 ASP N N 117.1 0.1 1 78 17 17 GLU H H 7.87 0.01 1 79 17 17 GLU C C 180.8 0.1 1 80 17 17 GLU CA C 59.1 0.1 1 81 17 17 GLU CB C 29.7 0.1 1 82 17 17 GLU N N 121.0 0.1 1 83 18 18 LEU H H 8.25 0.01 1 84 18 18 LEU C C 178.8 0.1 1 85 18 18 LEU CA C 58.6 0.1 1 86 18 18 LEU CB C 42.4 0.1 1 87 18 18 LEU N N 119.9 0.1 1 88 19 19 ARG H H 8.97 0.01 1 89 19 19 ARG C C 179.0 0.1 1 90 19 19 ARG CA C 60.9 0.1 1 91 19 19 ARG CB C 30.3 0.1 1 92 19 19 ARG N N 121.4 0.1 1 93 20 20 GLU H H 8.44 0.01 1 94 20 20 GLU C C 179.0 0.1 1 95 20 20 GLU CA C 59.6 0.1 1 96 20 20 GLU CB C 29.7 0.1 1 97 20 20 GLU N N 120.2 0.1 1 98 21 21 PHE H H 8.17 0.01 1 99 21 21 PHE C C 178.7 0.1 1 100 21 21 PHE CA C 62.3 0.1 1 101 21 21 PHE CB C 39.5 0.1 1 102 21 21 PHE N N 119.4 0.1 1 103 22 22 PHE H H 8.99 0.01 1 104 22 22 PHE C C 177.5 0.1 1 105 22 22 PHE CA C 63.4 0.1 1 106 22 22 PHE CB C 38.4 0.1 1 107 22 22 PHE N N 115.7 0.1 1 108 23 23 SER H H 8.27 0.01 1 109 23 23 SER C C 175.1 0.1 1 110 23 23 SER CA C 61.3 0.1 1 111 23 23 SER CB C 63.1 0.1 1 112 23 23 SER N N 116.6 0.1 1 113 24 24 GLN H H 7.12 0.01 1 114 24 24 GLN C C 176.4 0.1 1 115 24 24 GLN CA C 57.5 0.1 1 116 24 24 GLN CB C 29.3 0.1 1 117 24 24 GLN N N 117.8 0.1 1 118 25 25 TYR H H 7.88 0.01 1 119 25 25 TYR C C 175.8 0.1 1 120 25 25 TYR CA C 59.6 0.1 1 121 25 25 TYR CB C 39.1 0.1 1 122 25 25 TYR N N 117.3 0.1 1 123 26 26 GLY H H 7.61 0.01 1 124 26 26 GLY C C 170.3 0.1 1 125 26 26 GLY CA C 44.9 0.1 1 126 26 26 GLY N N 104.8 0.1 1 127 27 27 ASP H H 8.15 0.01 1 128 27 27 ASP C C 176.9 0.1 1 129 27 27 ASP CA C 55.8 0.1 1 130 27 27 ASP CB C 40.9 0.1 1 131 27 27 ASP N N 116.4 0.1 1 132 28 28 VAL H H 9.12 0.01 1 133 28 28 VAL C C 176.0 0.1 1 134 28 28 VAL CA C 61.9 0.1 1 135 28 28 VAL CB C 33.5 0.1 1 136 28 28 VAL N N 128.4 0.1 1 137 29 29 MET H H 8.83 0.01 1 138 29 29 MET C C 175.8 0.1 1 139 29 29 MET CA C 55.9 0.1 1 140 29 29 MET CB C 33.9 0.1 1 141 29 29 MET N N 125.1 0.1 1 142 30 30 ASP H H 7.35 0.01 1 143 30 30 ASP C C 173.6 0.1 1 144 30 30 ASP CA C 54.3 0.1 1 145 30 30 ASP CB C 44.4 0.1 1 146 30 30 ASP N N 115.5 0.1 1 147 31 31 VAL H H 8.04 0.01 1 148 31 31 VAL C C 173.2 0.1 1 149 31 31 VAL CA C 62.1 0.1 1 150 31 31 VAL CB C 35.5 0.1 1 151 31 31 VAL N N 121.5 0.1 1 152 32 32 PHE H H 8.99 0.01 1 153 32 32 PHE C C 173.5 0.1 1 154 32 32 PHE CA C 55.9 0.1 1 155 32 32 PHE CB C 42.9 0.1 1 156 32 32 PHE N N 126.7 0.1 1 157 33 33 ILE H H 8.79 0.01 1 158 33 33 ILE C C 172.9 0.1 1 159 33 33 ILE CA C 58.1 0.1 1 160 33 33 ILE CB C 39.3 0.1 1 161 33 33 ILE N N 129.4 0.1 1 162 34 34 PRO C C 174.7 0.1 5 163 34 34 PRO CA C 63.2 0.1 5 164 34 34 PRO CB C 32.1 0.1 5 165 35 35 LYS H H 7.98 0.01 5 166 35 35 LYS C C 175.6 0.1 5 167 35 35 LYS CA C 53.0 0.1 5 168 35 35 LYS CB C 34.3 0.1 5 169 35 35 LYS N N 119.3 0.1 5 170 36 36 PRO C C 175.5 0.1 1 171 36 36 PRO CA C 62.5 0.1 1 172 36 36 PRO CB C 34.5 0.1 1 173 37 37 PHE H H 8.81 0.01 1 174 37 37 PHE C C 176.6 0.1 1 175 37 37 PHE CA C 59.9 0.1 1 176 37 37 PHE CB C 39.5 0.1 1 177 37 37 PHE N N 122.3 0.1 1 178 38 38 ARG H H 8.61 0.01 1 179 38 38 ARG C C 174.5 0.1 1 180 38 38 ARG CA C 54.4 0.1 1 181 38 38 ARG CB C 31.6 0.1 1 182 38 38 ARG N N 127.6 0.1 1 183 39 39 ALA C C 175.0 0.1 1 184 39 39 ALA CA C 53.8 0.1 1 185 39 39 ALA CB C 16.1 0.1 1 186 40 40 PHE H H 6.55 0.01 1 187 40 40 PHE C C 172.3 0.1 1 188 40 40 PHE CA C 55.8 0.1 1 189 40 40 PHE CB C 43.4 0.1 1 190 40 40 PHE N N 111.9 0.1 1 191 41 41 ALA H H 8.34 0.01 1 192 41 41 ALA C C 175.1 0.1 1 193 41 41 ALA CA C 50.1 0.1 1 194 41 41 ALA CB C 24.7 0.1 1 195 41 41 ALA N N 119.3 0.1 1 196 42 42 PHE H H 9.16 0.01 1 197 42 42 PHE C C 175.9 0.1 1 198 42 42 PHE CA C 55.8 0.1 1 199 42 42 PHE CB C 42.3 0.1 1 200 42 42 PHE N N 115.9 0.1 1 201 43 43 VAL H H 8.61 0.01 1 202 43 43 VAL C C 174.1 0.1 1 203 43 43 VAL CA C 61.1 0.1 1 204 43 43 VAL CB C 34.8 0.1 1 205 43 43 VAL N N 123.3 0.1 1 206 44 44 THR H H 8.74 0.01 1 207 44 44 THR C C 174.0 0.1 1 208 44 44 THR CA C 61.6 0.1 1 209 44 44 THR CB C 69.0 0.1 1 210 44 44 THR N N 122.5 0.1 1 211 45 45 PHE H H 8.97 0.01 1 212 45 45 PHE C C 175.2 0.1 1 213 45 45 PHE CA C 57.9 0.1 1 214 45 45 PHE CB C 41.3 0.1 1 215 45 45 PHE N N 127.3 0.1 1 216 46 46 ALA H H 7.84 0.01 1 217 46 46 ALA C C 177.1 0.1 1 218 46 46 ALA CA C 55.0 0.1 1 219 46 46 ALA CB C 19.8 0.1 1 220 46 46 ALA N N 122.9 0.1 1 221 47 47 ASP H H 9.04 0.01 1 222 47 47 ASP C C 176.1 0.1 1 223 47 47 ASP CA C 53.0 0.1 1 224 47 47 ASP CB C 42.7 0.1 1 225 47 47 ASP N N 117.4 0.1 1 226 48 48 ASP H H 8.68 0.01 1 227 48 48 ASP C C 177.9 0.1 1 228 48 48 ASP CA C 57.4 0.1 1 229 48 48 ASP CB C 40.5 0.1 1 230 48 48 ASP N N 126.5 0.1 1 231 49 49 GLN H H 8.43 0.01 1 232 49 49 GLN C C 179.3 0.1 1 233 49 49 GLN CA C 58.4 0.1 1 234 49 49 GLN CB C 28.2 0.1 1 235 49 49 GLN N N 117.1 0.1 1 236 50 50 ILE H H 7.72 0.01 1 237 50 50 ILE C C 178.6 0.1 1 238 50 50 ILE CA C 62.6 0.1 1 239 50 50 ILE CB C 36.1 0.1 1 240 50 50 ILE N N 122.0 0.1 1 241 51 51 ALA H H 6.92 0.01 1 242 51 51 ALA C C 178.8 0.1 1 243 51 51 ALA CA C 55.1 0.1 1 244 51 51 ALA CB C 19.2 0.1 1 245 51 51 ALA N N 120.1 0.1 1 246 52 52 GLN H H 7.90 0.01 1 247 52 52 GLN C C 178.9 0.1 1 248 52 52 GLN CA C 58.9 0.1 1 249 52 52 GLN CB C 28.5 0.1 1 250 52 52 GLN N N 114.4 0.1 1 251 53 53 SER H H 7.86 0.01 1 252 53 53 SER C C 174.6 0.1 1 253 53 53 SER CA C 61.1 0.1 1 254 53 53 SER CB C 63.1 0.1 1 255 53 53 SER N N 114.7 0.1 1 256 54 54 LEU H H 7.02 0.01 1 257 54 54 LEU C C 177.0 0.1 1 258 54 54 LEU CA C 55.0 0.1 1 259 54 54 LEU CB C 44.1 0.1 1 260 54 54 LEU N N 119.9 0.1 1 261 55 55 CYS H H 7.07 0.01 1 262 55 55 CYS C C 175.8 0.1 1 263 55 55 CYS CA C 63.7 0.1 1 264 55 55 CYS CB C 27.1 0.1 1 265 55 55 CYS N N 115.9 0.1 1 266 56 56 GLY H H 9.06 0.01 1 267 56 56 GLY C C 174.0 0.1 1 268 56 56 GLY CA C 45.1 0.1 1 269 56 56 GLY N N 114.0 0.1 1 270 57 57 GLU H H 7.70 0.01 1 271 57 57 GLU C C 175.2 0.1 1 272 57 57 GLU CA C 55.6 0.1 1 273 57 57 GLU CB C 30.8 0.1 1 274 57 57 GLU N N 119.3 0.1 1 275 58 58 ASP H H 8.27 0.01 1 276 58 58 ASP C C 175.9 0.1 1 277 58 58 ASP CA C 53.3 0.1 1 278 58 58 ASP CB C 42.7 0.1 1 279 58 58 ASP N N 119.3 0.1 1 280 59 59 LEU H H 8.72 0.01 1 281 59 59 LEU C C 174.8 0.1 1 282 59 59 LEU CA C 52.9 0.1 1 283 59 59 LEU CB C 46.2 0.1 1 284 59 59 LEU N N 122.8 0.1 1 285 60 60 ILE H H 8.18 0.01 1 286 60 60 ILE C C 175.2 0.1 1 287 60 60 ILE CA C 59.5 0.1 1 288 60 60 ILE CB C 37.6 0.1 1 289 60 60 ILE N N 120.2 0.1 1 290 61 61 ILE H H 8.81 0.01 1 291 61 61 ILE C C 175.2 0.1 1 292 61 61 ILE CA C 60.4 0.1 1 293 61 61 ILE CB C 39.4 0.1 1 294 61 61 ILE N N 127.4 0.1 1 295 62 62 LYS H H 9.05 0.01 1 296 62 62 LYS C C 176.4 0.1 1 297 62 62 LYS CA C 57.1 0.1 1 298 62 62 LYS CB C 31.0 0.1 1 299 62 62 LYS N N 126.0 0.1 1 300 63 63 GLY H H 7.78 0.01 1 301 63 63 GLY C C 173.5 0.1 1 302 63 63 GLY CA C 45.3 0.1 1 303 63 63 GLY N N 101.7 0.1 1 304 64 64 ILE H H 8.15 0.01 1 305 64 64 ILE C C 174.8 0.1 1 306 64 64 ILE CA C 58.2 0.1 1 307 64 64 ILE CB C 37.9 0.1 1 308 64 64 ILE N N 124.6 0.1 1 309 65 65 SER H H 8.23 0.01 1 310 65 65 SER C C 175.4 0.1 1 311 65 65 SER CA C 57.1 0.1 1 312 65 65 SER CB C 62.7 0.1 1 313 65 65 SER N N 119.0 0.1 1 314 66 66 VAL H H 9.46 0.01 1 315 66 66 VAL C C 174.3 0.1 1 316 66 66 VAL CA C 59.7 0.1 1 317 66 66 VAL CB C 33.1 0.1 1 318 66 66 VAL N N 126.0 0.1 1 319 67 67 HIS H H 8.06 0.01 1 320 67 67 HIS C C 174.3 0.1 1 321 67 67 HIS CA C 54.4 0.1 1 322 67 67 HIS CB C 31.9 0.1 1 323 67 67 HIS N N 117.6 0.1 1 324 68 68 ILE H H 8.33 0.01 1 325 68 68 ILE C C 175.7 0.1 1 326 68 68 ILE CA C 58.8 0.1 1 327 68 68 ILE CB C 35.8 0.1 1 328 68 68 ILE N N 129.8 0.1 1 329 69 69 SER H H 9.59 0.01 1 330 69 69 SER C C 173.2 0.1 1 331 69 69 SER CA C 57.0 0.1 1 332 69 69 SER CB C 66.4 0.1 1 333 69 69 SER N N 120.8 0.1 1 334 70 70 ASN H H 8.79 0.01 1 335 70 70 ASN C C 175.1 0.1 1 336 70 70 ASN CA C 54.9 0.1 1 337 70 70 ASN CB C 39.2 0.1 1 338 70 70 ASN N N 119.0 0.1 1 339 71 71 ALA H H 7.97 0.01 1 340 71 71 ALA C C 176.0 0.1 1 341 71 71 ALA CA C 51.3 0.1 1 342 71 71 ALA CB C 20.6 0.1 1 343 71 71 ALA N N 122.9 0.1 1 344 73 73 PRO C C 176.4 0.1 5 345 73 73 PRO CA C 62.9 0.1 5 346 73 73 PRO CB C 32.0 0.1 5 347 74 74 LYS H H 8.25 0.01 5 348 74 74 LYS C C 176.3 0.1 5 349 74 74 LYS CA C 56.3 0.1 5 350 74 74 LYS CB C 33.0 0.1 5 351 74 74 LYS N N 121.2 0.1 5 352 75 75 HIS C C 173.8 0.1 1 353 75 75 HIS CA C 55.4 0.1 1 354 75 75 HIS CB C 30.3 0.1 1 355 76 76 ASN H H 8.14 0.01 1 356 76 76 ASN C C 179.6 0.1 1 357 76 76 ASN CA C 54.7 0.1 1 358 76 76 ASN CB C 40.1 0.1 1 359 76 76 ASN N N 125.5 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 162,344 166,348 163,345 167,349 164,346 168,350 165,347 169,351 stop_ save_