data_18778 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of LIMD2 ; _BMRB_accession_number 18778 _BMRB_flat_file_name bmr18778.str _Entry_type original _Submission_date 2012-10-10 _Accession_date 2012-10-10 _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 'Talebzadeh Farooji' Mehdi . . 2 Peng Hongzhuang . . 3 Rauscher Frank J. . 4 Borden Katherine KL . 5 Osborne Michael J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 317 "13C chemical shifts" 161 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-14 original author . stop_ _Original_release_date 2014-04-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of LIMD2' _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 'Talebzadeh Farooji' Mehdi . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name LIMD2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LIMD2 $LIMD2 'ZINC ION_1' $entity_ZN 'ZINC ION_2' $entity_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_LIMD2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LIMD2 _Molecular_mass 8318.710 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; RAQVKETCAACQKTVYPMER LVADKLIFHNSCFCCKHCHT KLSLGSYAALHGEFYCKPHF QQLFKSKGNYDE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 36 ARG 2 37 ALA 3 38 GLN 4 39 VAL 5 40 LYS 6 41 GLU 7 42 THR 8 43 CYS 9 44 ALA 10 45 ALA 11 46 CYS 12 47 GLN 13 48 LYS 14 49 THR 15 50 VAL 16 51 TYR 17 52 PRO 18 53 MET 19 54 GLU 20 55 ARG 21 56 LEU 22 57 VAL 23 58 ALA 24 59 ASP 25 60 LYS 26 61 LEU 27 62 ILE 28 63 PHE 29 64 HIS 30 65 ASN 31 66 SER 32 67 CYS 33 68 PHE 34 69 CYS 35 70 CYS 36 71 LYS 37 72 HIS 38 73 CYS 39 74 HIS 40 75 THR 41 76 LYS 42 77 LEU 43 78 SER 44 79 LEU 45 80 GLY 46 81 SER 47 82 TYR 48 83 ALA 49 84 ALA 50 85 LEU 51 86 HIS 52 87 GLY 53 88 GLU 54 89 PHE 55 90 TYR 56 91 CYS 57 92 LYS 58 93 PRO 59 94 HIS 60 95 PHE 61 96 GLN 62 97 GLN 63 98 LEU 64 99 PHE 65 100 LYS 66 101 SER 67 102 LYS 68 103 GLY 69 104 ASN 70 105 TYR 71 106 ASP 72 107 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2LZU "Solution Structure Of Limd2" 100.00 72 100.00 100.00 5.21e-45 DBJ BAC03855 "unnamed protein product [Homo sapiens]" 100.00 127 100.00 100.00 1.55e-45 DBJ BAC25371 "unnamed protein product [Mus musculus]" 100.00 128 97.22 100.00 2.46e-45 DBJ BAC27866 "unnamed protein product [Mus musculus]" 100.00 128 97.22 100.00 2.46e-45 DBJ BAC33928 "unnamed protein product [Mus musculus]" 100.00 128 97.22 100.00 2.46e-45 DBJ BAE39448 "unnamed protein product [Mus musculus]" 100.00 128 97.22 100.00 2.46e-45 GB AAH04400 "LIM domain containing 2 [Homo sapiens]" 100.00 127 100.00 100.00 1.55e-45 GB AAH51812 "LIMD2 protein [Homo sapiens]" 100.00 127 100.00 100.00 1.55e-45 GB AAH68130 "LIM domain containing 2 [Mus musculus]" 100.00 128 97.22 100.00 2.46e-45 GB AAH98855 "LIM domain containing 2 [Rattus norvegicus]" 100.00 128 98.61 100.00 1.37e-45 GB AAI16117 "LIMD2 protein [Bos taurus]" 100.00 128 98.61 100.00 5.94e-45 REF NP_001020886 "LIM domain-containing protein 2 [Rattus norvegicus]" 100.00 128 98.61 100.00 1.37e-45 REF NP_001035602 "LIM domain-containing protein 2 [Bos taurus]" 100.00 128 98.61 100.00 5.94e-45 REF NP_001231640 "LIM domain-containing protein 2 [Sus scrofa]" 100.00 128 98.61 98.61 3.45e-45 REF NP_001247518 "LIM domain-containing protein 2 [Macaca mulatta]" 100.00 127 100.00 100.00 1.55e-45 REF NP_085053 "LIM domain-containing protein 2 [Homo sapiens]" 100.00 127 100.00 100.00 1.55e-45 SP Q1LZA7 "RecName: Full=LIM domain-containing protein 2" 100.00 128 98.61 100.00 5.94e-45 SP Q4KM31 "RecName: Full=LIM domain-containing protein 2" 100.00 128 98.61 100.00 1.37e-45 SP Q8BGB5 "RecName: Full=LIM domain-containing protein 2" 100.00 128 97.22 100.00 2.46e-45 SP Q9BT23 "RecName: Full=LIM domain-containing protein 2" 100.00 127 100.00 100.00 1.55e-45 TPG DAA18353 "TPA: LIM domain-containing protein 2 [Bos taurus]" 100.00 128 98.61 100.00 5.94e-45 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details . 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 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $LIMD2 Humans 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 $LIMD2 'recombinant technology' . Escherichia coli . pET47b+ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_LIMD2-1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $LIMD2 . uM 300 500 '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' TCEP 1 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_LIMD2-2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $LIMD2 . uM 300 500 '[U-99% 15N]' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' TCEP 1 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_LIMD2-3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $LIMD2 . uM 300 500 'natural abundance' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' TCEP 1 mM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ save_LIMD2-4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $LIMD2 . uM 300 500 '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' TCEP 1 mM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'Automated chemical shift asignment' 'structure solution' stop_ _Details . save_ save_CNS _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_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task Visualization stop_ _Details . save_ save_pyMol _Saveframe_category software _Name PyMol _Version . loop_ _Vendor _Address _Electronic_address 'Warren Delano' . . stop_ loop_ _Task Visualization stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $LIMD2-1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $LIMD2-2 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $LIMD2-1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $LIMD2-3 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $LIMD2-3 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $LIMD2-3 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $LIMD2-4 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $LIMD2-2 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $LIMD2-4 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $LIMD2-1 save_ save_3D_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $LIMD2-1 save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $LIMD2-1 save_ save_3D_HNHB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $LIMD2-2 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' 0.1 . M pH 7.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal direct . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $LIMD2-3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name LIMD2 _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 36 1 ARG CA C 56.229 0.000 1 2 36 1 ARG CB C 30.637 0.000 1 3 36 1 ARG CG C 27.090 0.000 1 4 36 1 ARG CD C 43.264 0.000 1 5 37 2 ALA H H 8.190 0.001 1 6 37 2 ALA N N 125.801 0.000 1 7 38 3 GLN CA C 55.637 0.000 1 8 38 3 GLN CG C 33.720 0.000 1 9 39 4 VAL H H 8.134 0.002 1 10 39 4 VAL CA C 62.310 0.000 1 11 39 4 VAL CB C 32.791 0.000 1 12 39 4 VAL CG1 C 20.671 0.000 1 13 39 4 VAL N N 123.340 0.000 1 14 40 5 LYS H H 8.364 0.003 1 15 40 5 LYS CA C 56.017 0.000 1 16 40 5 LYS CB C 33.171 0.000 1 17 40 5 LYS CG C 24.683 0.000 1 18 40 5 LYS CD C 29.075 0.000 1 19 40 5 LYS CE C 41.955 0.000 1 20 40 5 LYS N N 126.589 0.000 1 21 41 6 GLU H H 8.452 0.001 1 22 41 6 GLU HA H 4.311 0.000 1 23 41 6 GLU HG2 H 2.238 0.000 1 24 41 6 GLU CA C 55.806 0.000 1 25 41 6 GLU CG C 36.507 0.000 1 26 41 6 GLU N N 124.630 0.000 1 27 42 7 THR H H 8.081 0.002 1 28 42 7 THR HA H 4.288 0.001 1 29 42 7 THR HB H 3.540 0.000 1 30 42 7 THR HG2 H 0.843 0.000 1 31 42 7 THR CA C 60.072 0.000 1 32 42 7 THR CB C 71.178 0.000 1 33 42 7 THR CG2 C 21.516 0.000 1 34 42 7 THR N N 115.502 0.000 1 35 43 8 CYS H H 7.945 0.001 1 36 43 8 CYS HA H 4.027 0.001 1 37 43 8 CYS HB2 H 3.332 0.000 1 38 43 8 CYS HB3 H 2.198 0.000 1 39 43 8 CYS CB C 31.661 0.000 1 40 43 8 CYS N N 125.576 0.000 1 41 44 9 ALA H H 9.118 0.000 1 42 44 9 ALA HA H 3.950 0.000 1 43 44 9 ALA HB H 0.848 0.000 1 44 44 9 ALA CA C 54.296 0.000 1 45 44 9 ALA CB C 18.401 0.000 1 46 44 9 ALA N N 132.6 0.070 1 47 45 10 ALA H H 8.866 0.003 1 48 45 10 ALA HA H 4.902 0.000 1 49 45 10 ALA HB H 1.851 0.000 1 50 45 10 ALA CB C 20.893 0.000 1 51 45 10 ALA N N 121.634 0.000 1 52 46 11 CYS H H 8.273 0.000 1 53 46 11 CYS HA H 5.000 0.000 1 54 46 11 CYS HB2 H 3.348 0.000 1 55 46 11 CYS HB3 H 3.002 0.000 1 56 46 11 CYS CB C 31.577 0.000 1 57 46 11 CYS N N 117.587 0.000 1 58 47 12 GLN H H 8.100 0.000 1 59 47 12 GLN HA H 4.023 0.001 1 60 47 12 GLN HB2 H 2.409 0.000 1 61 47 12 GLN HB3 H 2.341 0.000 1 62 47 12 GLN HG2 H 2.255 0.000 1 63 47 12 GLN HG3 H 2.205 0.000 1 64 47 12 GLN CA C 57.970 0.000 1 65 47 12 GLN CB C 25.749 0.000 1 66 47 12 GLN CG C 34.195 0.000 1 67 47 12 GLN N N 116.202 0.000 1 68 48 13 LYS H H 8.192 0.000 1 69 48 13 LYS CA C 55.268 0.000 1 70 48 13 LYS CB C 34.279 0.000 1 71 48 13 LYS CG C 25.496 0.000 1 72 48 13 LYS CD C 28.747 0.000 1 73 48 13 LYS CE C 42.261 0.000 1 74 48 13 LYS N N 120.195 0.000 1 75 49 14 THR H H 8.445 0.001 1 76 49 14 THR HA H 4.059 0.000 1 77 49 14 THR HB H 3.765 0.000 1 78 49 14 THR HG2 H 0.706 0.000 1 79 49 14 THR CA C 64.391 0.000 1 80 49 14 THR CB C 69.416 0.000 1 81 49 14 THR CG2 C 22.203 0.000 1 82 49 14 THR N N 118.501 0.000 1 83 50 15 VAL H H 8.226 0.001 1 84 50 15 VAL HA H 3.863 0.000 1 85 50 15 VAL HB H 1.250 0.000 1 86 50 15 VAL HG1 H 0.504 0.000 1 87 50 15 VAL HG2 H -0.078 0.000 1 88 50 15 VAL CA C 60.632 0.000 1 89 50 15 VAL CB C 33.099 0.000 1 90 50 15 VAL CG1 C 20.556 0.000 1 91 50 15 VAL N N 129.304 0.000 1 92 51 16 TYR H H 9.396 0.001 1 93 51 16 TYR HB2 H 3.346 0.000 1 94 51 16 TYR HB3 H 2.789 0.000 1 95 51 16 TYR HD1 H 7.284 0.002 1 96 51 16 TYR HD2 H 7.284 0.002 1 97 51 16 TYR HE1 H 6.834 0.002 1 98 51 16 TYR HE2 H 6.834 0.002 1 99 51 16 TYR N N 131.92 0.030 1 100 52 17 PRO HA H 4.066 0.002 1 101 52 17 PRO HB2 H 2.371 0.000 1 102 52 17 PRO HB3 H 1.952 0.000 1 103 52 17 PRO HG2 H 2.208 0.000 1 104 52 17 PRO HG3 H 2.091 0.000 1 105 52 17 PRO CA C 66.713 0.000 1 106 52 17 PRO CB C 32.254 0.000 1 107 52 17 PRO CG C 27.820 0.000 1 108 52 17 PRO CD C 50.328 0.000 1 109 53 18 MET H H 8.645 0.001 1 110 53 18 MET HA H 4.386 0.000 1 111 53 18 MET HB2 H 2.183 0.000 1 112 53 18 MET HB3 H 2.183 0.000 1 113 53 18 MET HG2 H 2.712 0.000 1 114 53 18 MET HG3 H 2.609 0.000 1 115 53 18 MET CA C 57.761 0.042 1 116 53 18 MET CG C 32.507 0.000 1 117 53 18 MET N N 114.735 0.000 1 118 54 19 GLU H H 7.902 0.001 1 119 54 19 GLU HA H 4.653 0.002 1 120 54 19 GLU HB2 H 2.483 0.000 1 121 54 19 GLU HB3 H 2.383 0.000 1 122 54 19 GLU HG2 H 2.491 0.000 1 123 54 19 GLU HG3 H 2.334 0.000 1 124 54 19 GLU CA C 55.438 0.000 1 125 54 19 GLU CG C 36.857 0.000 1 126 54 19 GLU N N 118.093 0.000 1 127 55 20 ARG H H 6.904 0.002 1 128 55 20 ARG HA H 3.950 0.001 1 129 55 20 ARG HB2 H 1.668 0.000 1 130 55 20 ARG HB3 H 1.603 0.000 1 131 55 20 ARG HG2 H 1.321 0.000 1 132 55 20 ARG HG3 H 1.174 0.000 1 133 55 20 ARG CB C 32.465 0.000 1 134 55 20 ARG CG C 27.482 0.000 1 135 55 20 ARG CD C 43.656 0.000 1 136 55 20 ARG N N 121.445 0.000 1 137 56 21 LEU H H 8.895 0.001 1 138 56 21 LEU HA H 4.403 0.000 1 139 56 21 LEU HB2 H 1.415 0.001 1 140 56 21 LEU HB3 H 1.250 0.000 1 141 56 21 LEU HG H 1.250 0.000 1 142 56 21 LEU HD1 H 0.624 0.003 1 143 56 21 LEU HD2 H 0.021 0.001 1 144 56 21 LEU CA C 54.862 0.000 1 145 56 21 LEU CB C 44.558 0.000 1 146 56 21 LEU CG C 27.624 0.000 1 147 56 21 LEU CD1 C 26.062 0.000 1 148 56 21 LEU CD2 C 24.668 0.000 1 149 56 21 LEU N N 131.74 0.080 1 150 57 22 VAL H H 8.198 0.002 1 151 57 22 VAL HA H 4.710 0.000 1 152 57 22 VAL HB H 1.788 0.000 1 153 57 22 VAL HG1 H 0.750 0.003 1 154 57 22 VAL HG2 H 0.706 0.003 1 155 57 22 VAL CA C 60.808 0.000 1 156 57 22 VAL CB C 32.641 0.000 1 157 57 22 VAL CG1 C 20.734 0.000 1 158 57 22 VAL N N 126.394 0.000 1 159 58 23 ALA H H 8.744 0.001 1 160 58 23 ALA HA H 4.383 0.000 1 161 58 23 ALA HB H 0.481 0.000 1 162 58 23 ALA CB C 20.859 0.000 1 163 58 23 ALA N N 132.2 0.060 1 164 59 24 ASP H H 8.831 0.000 1 165 59 24 ASP HA H 4.143 0.001 1 166 59 24 ASP HB2 H 3.036 0.000 1 167 59 24 ASP HB3 H 2.823 0.000 1 168 59 24 ASP CA C 56.247 0.000 1 169 59 24 ASP CB C 39.397 0.000 1 170 59 24 ASP N N 123.799 0.000 1 171 60 25 LYS H H 8.162 0.001 1 172 60 25 LYS HA H 3.770 0.004 1 173 60 25 LYS HB2 H 2.071 0.000 1 174 60 25 LYS HB3 H 1.960 0.000 1 175 60 25 LYS HG2 H 1.392 0.000 1 176 60 25 LYS HG3 H 1.332 0.000 1 177 60 25 LYS CA C 57.936 0.000 1 178 60 25 LYS CB C 31.036 0.000 1 179 60 25 LYS CG C 25.377 0.000 1 180 60 25 LYS CD C 29.009 0.000 1 181 60 25 LYS CE C 42.058 0.000 1 182 60 25 LYS N N 112.795 0.000 1 183 61 26 LEU H H 8.150 0.001 1 184 61 26 LEU HA H 4.379 0.002 1 185 61 26 LEU HB2 H 2.101 0.002 1 186 61 26 LEU HB3 H 0.897 0.010 1 187 61 26 LEU HG H 1.771 0.001 1 188 61 26 LEU HD1 H 1.138 0.000 1 189 61 26 LEU HD2 H 0.869 0.000 1 190 61 26 LEU CA C 54.093 0.000 1 191 61 26 LEU CB C 44.212 0.000 1 192 61 26 LEU CD1 C 26.095 0.000 1 193 61 26 LEU CD2 C 22.759 0.000 1 194 61 26 LEU N N 124.167 0.000 1 195 62 27 ILE H H 7.811 0.000 1 196 62 27 ILE HA H 4.459 0.001 1 197 62 27 ILE HB H 1.597 0.000 1 198 62 27 ILE HG12 H 1.225 0.000 1 199 62 27 ILE HG13 H 1.088 0.003 1 200 62 27 ILE HG2 H 0.531 0.002 1 201 62 27 ILE HD1 H 0.627 0.002 1 202 62 27 ILE CA C 59.330 0.000 1 203 62 27 ILE CB C 38.004 0.000 1 204 62 27 ILE CG1 C 27.911 0.000 1 205 62 27 ILE CG2 C 18.409 0.000 1 206 62 27 ILE CD1 C 12.582 0.000 1 207 62 27 ILE N N 121.164 0.000 1 208 63 28 PHE H H 9.064 0.000 1 209 63 28 PHE HA H 5.604 0.001 1 210 63 28 PHE HB2 H 3.272 0.001 1 211 63 28 PHE HB3 H 2.203 0.002 1 212 63 28 PHE HD1 H 6.723 0.002 1 213 63 28 PHE HD2 H 6.723 0.002 1 214 63 28 PHE HE1 H 6.793 0.003 1 215 63 28 PHE HE2 H 6.793 0.003 1 216 63 28 PHE HZ H 6.604 0.001 1 217 63 28 PHE CA C 56.096 0.000 1 218 63 28 PHE CB C 43.512 0.000 1 219 63 28 PHE N N 123.178 0.000 1 220 64 29 HIS H H 8.387 0.000 1 221 64 29 HIS HB2 H 3.694 0.000 1 222 64 29 HIS HB3 H 3.534 0.000 1 223 64 29 HIS HD2 H 7.528 0.001 1 224 64 29 HIS HE1 H 7.192 0.000 1 225 64 29 HIS CB C 30.716 0.000 1 226 64 29 HIS N N 118.003 0.000 1 227 65 30 ASN H H 9.420 0.000 1 228 65 30 ASN HA H 4.191 0.000 1 229 65 30 ASN HB2 H 2.855 0.000 1 230 65 30 ASN HB3 H 2.798 0.000 1 231 65 30 ASN CA C 57.786 0.000 1 232 65 30 ASN CB C 37.980 0.000 1 233 65 30 ASN N N 126.211 0.000 1 234 66 31 SER H H 8.623 0.001 1 235 66 31 SER HA H 4.152 0.000 1 236 66 31 SER HB2 H 4.008 0.000 1 237 66 31 SER HB3 H 3.893 0.000 1 238 66 31 SER CA C 60.277 0.000 1 239 66 31 SER CB C 63.022 0.000 1 240 66 31 SER N N 111.576 0.000 1 241 67 32 CYS H H 7.819 0.001 1 242 67 32 CYS HA H 4.409 0.001 1 243 67 32 CYS HB2 H 3.456 0.000 1 244 67 32 CYS HB3 H 3.258 0.000 1 245 67 32 CYS CB C 31.609 0.000 1 246 67 32 CYS N N 119.147 0.000 1 247 68 33 PHE H H 7.298 0.000 1 248 68 33 PHE HA H 4.103 0.001 1 249 68 33 PHE HB2 H 2.955 0.002 1 250 68 33 PHE HB3 H 2.006 0.000 1 251 68 33 PHE HD1 H 5.653 0.002 1 252 68 33 PHE HD2 H 5.653 0.002 1 253 68 33 PHE HE1 H 5.616 0.000 1 254 68 33 PHE HE2 H 5.616 0.000 1 255 68 33 PHE HZ H 5.460 0.001 1 256 68 33 PHE CA C 56.018 0.000 1 257 68 33 PHE CB C 37.141 0.000 1 258 68 33 PHE N N 125.267 0.000 1 259 69 34 CYS H H 7.264 0.000 1 260 69 34 CYS HA H 4.995 0.003 1 261 69 34 CYS HB2 H 2.354 0.000 1 262 69 34 CYS HB3 H 2.277 0.000 1 263 69 34 CYS CB C 32.242 0.000 1 264 69 34 CYS N N 120.880 0.000 1 265 70 35 CYS H H 8.390 0.000 1 266 70 35 CYS HA H 4.187 0.002 1 267 70 35 CYS HB2 H 3.533 0.000 1 268 70 35 CYS HB3 H 2.936 0.000 1 269 70 35 CYS CB C 32.284 0.000 1 270 70 35 CYS N N 123.138 0.000 1 271 71 36 LYS H H 9.464 0.000 1 272 71 36 LYS HA H 3.994 0.001 1 273 71 36 LYS HB2 H 1.922 0.000 1 274 71 36 LYS HB3 H 1.288 0.000 1 275 71 36 LYS HG2 H 1.451 0.000 1 276 71 36 LYS HG3 H 1.416 0.000 1 277 71 36 LYS HD2 H 1.789 0.000 1 278 71 36 LYS HD3 H 1.672 0.000 1 279 71 36 LYS HE2 H 3.050 0.001 1 280 71 36 LYS HE3 H 3.050 0.001 1 281 71 36 LYS CA C 58.678 0.000 1 282 71 36 LYS CB C 32.327 0.000 1 283 71 36 LYS CG C 24.768 0.000 1 284 71 36 LYS CD C 28.948 0.000 1 285 71 36 LYS CE C 42.504 0.000 1 286 71 36 LYS N N 134.14 0.030 1 287 72 37 HIS H H 8.785 0.002 1 288 72 37 HIS HA H 4.524 0.000 1 289 72 37 HIS HB2 H 2.970 0.001 1 290 72 37 HIS HB3 H 2.970 0.001 1 291 72 37 HIS HD2 H 5.281 0.000 1 292 72 37 HIS HE1 H 7.591 0.000 1 293 72 37 HIS CB C 32.833 0.000 1 294 72 37 HIS N N 118.692 0.000 1 295 73 38 CYS H H 8.300 0.000 1 296 73 38 CYS HA H 4.687 0.001 1 297 73 38 CYS HB2 H 3.502 0.000 1 298 73 38 CYS HB3 H 2.643 0.000 1 299 73 38 CYS N N 116.896 0.000 1 300 74 39 HIS HA H 4.360 0.000 1 301 74 39 HIS HB2 H 3.458 0.001 1 302 74 39 HIS HB3 H 3.458 0.001 1 303 74 39 HIS HD2 H 7.033 0.000 1 304 74 39 HIS CB C 27.307 0.000 1 305 75 40 THR H H 8.325 0.000 1 306 75 40 THR HA H 4.326 0.000 1 307 75 40 THR HB H 4.340 0.000 1 308 75 40 THR HG2 H 1.159 0.000 1 309 75 40 THR CA C 63.444 0.000 1 310 75 40 THR CB C 69.307 0.000 1 311 75 40 THR CG2 C 21.044 0.000 1 312 75 40 THR N N 119.003 0.000 1 313 76 41 LYS H H 8.417 0.000 1 314 76 41 LYS CA C 57.795 0.000 1 315 76 41 LYS CB C 32.162 0.000 1 316 76 41 LYS CG C 24.687 0.000 1 317 76 41 LYS CD C 29.037 0.000 1 318 76 41 LYS CE C 41.959 0.000 1 319 76 41 LYS N N 128.128 0.000 1 320 77 42 LEU H H 8.090 0.002 1 321 77 42 LEU HA H 4.318 0.005 1 322 77 42 LEU HB2 H 0.484 0.000 1 323 77 42 LEU HB3 H 0.130 0.000 1 324 77 42 LEU HG H 0.962 0.001 1 325 77 42 LEU HD1 H -0.260 0.001 1 326 77 42 LEU HD2 H 0.605 0.002 1 327 77 42 LEU CA C 53.276 0.000 1 328 77 42 LEU CB C 42.128 0.000 1 329 77 42 LEU CD1 C 25.034 0.000 1 330 77 42 LEU CD2 C 21.900 0.000 1 331 77 42 LEU N N 126.747 0.000 1 332 78 43 SER H H 7.923 0.002 1 333 78 43 SER HA H 4.816 0.000 1 334 78 43 SER HB2 H 3.925 0.000 1 335 78 43 SER HB3 H 3.872 0.000 1 336 78 43 SER CA C 56.359 0.000 1 337 78 43 SER CB C 65.819 0.000 1 338 78 43 SER N N 113.597 0.000 1 339 79 44 LEU H H 8.924 0.002 1 340 79 44 LEU HA H 4.325 0.001 1 341 79 44 LEU HB2 H 1.816 0.000 1 342 79 44 LEU HB3 H 1.696 0.000 1 343 79 44 LEU HG H 1.810 0.000 1 344 79 44 LEU HD1 H 1.028 0.000 1 345 79 44 LEU HD2 H 0.909 0.000 1 346 79 44 LEU N N 124.199 0.000 1 347 80 45 GLY CA C 45.591 0.000 1 348 81 46 SER H H 7.969 0.000 1 349 81 46 SER HA H 4.766 0.001 1 350 81 46 SER HB2 H 3.939 0.000 1 351 81 46 SER HB3 H 3.874 0.000 1 352 81 46 SER CA C 57.260 0.000 1 353 81 46 SER CB C 64.228 0.000 1 354 81 46 SER N N 114.960 0.000 1 355 82 47 TYR H H 7.745 0.000 1 356 82 47 TYR HA H 5.364 0.001 1 357 82 47 TYR HB2 H 3.021 0.000 1 358 82 47 TYR HB3 H 2.820 0.001 1 359 82 47 TYR HD1 H 7.198 0.001 1 360 82 47 TYR HD2 H 7.198 0.001 1 361 82 47 TYR HE1 H 7.010 0.000 1 362 82 47 TYR HE2 H 7.010 0.000 1 363 82 47 TYR CA C 55.866 0.000 1 364 82 47 TYR CB C 42.986 0.000 1 365 82 47 TYR N N 121.102 0.000 1 366 83 48 ALA H H 9.204 0.001 1 367 83 48 ALA HA H 4.209 0.000 1 368 83 48 ALA HB H 0.443 0.000 1 369 83 48 ALA CB C 21.995 0.000 1 370 83 48 ALA N N 124.926 0.000 1 371 84 49 ALA H H 8.260 0.000 1 372 84 49 ALA HA H 5.359 0.000 1 373 84 49 ALA HB H 1.078 0.000 1 374 84 49 ALA CB C 22.713 0.000 1 375 84 49 ALA N N 124.697 0.000 1 376 85 50 LEU H H 8.897 0.000 1 377 85 50 LEU HA H 4.365 0.001 1 378 85 50 LEU HB2 H 1.595 0.000 1 379 85 50 LEU HB3 H 1.346 0.000 1 380 85 50 LEU HG H 0.850 0.001 1 381 85 50 LEU HD1 H 0.608 0.001 1 382 85 50 LEU HD2 H 0.282 0.000 1 383 85 50 LEU N N 123.000 0.000 1 384 86 51 HIS HA H 4.372 0.000 1 385 86 51 HIS HB2 H 3.260 0.003 1 386 86 51 HIS HB3 H 3.260 0.003 1 387 86 51 HIS HD2 H 6.979 0.001 1 388 86 51 HIS HE1 H 7.953 0.002 1 389 86 51 HIS CB C 28.245 0.000 1 390 87 52 GLY H H 8.710 0.000 1 391 87 52 GLY HA2 H 4.099 0.000 1 392 87 52 GLY HA3 H 3.522 0.000 1 393 87 52 GLY CA C 45.559 0.000 1 394 87 52 GLY N N 106.0 0.050 1 395 88 53 GLU H H 7.547 0.000 1 396 88 53 GLU HA H 4.638 0.001 1 397 88 53 GLU HB2 H 2.158 0.000 1 398 88 53 GLU HB3 H 1.799 0.000 1 399 88 53 GLU HG2 H 2.403 0.000 1 400 88 53 GLU HG3 H 2.207 0.000 1 401 88 53 GLU CA C 54.005 0.000 1 402 88 53 GLU CB C 32.425 0.000 1 403 88 53 GLU CG C 36.226 0.000 1 404 88 53 GLU N N 119.539 0.000 1 405 89 54 PHE H H 8.649 0.001 1 406 89 54 PHE HA H 4.957 0.001 1 407 89 54 PHE HB2 H 2.611 0.001 1 408 89 54 PHE HB3 H 2.386 0.001 1 409 89 54 PHE HD1 H 7.196 0.002 1 410 89 54 PHE HD2 H 7.196 0.002 1 411 89 54 PHE HE1 H 7.289 0.000 1 412 89 54 PHE HE2 H 7.289 0.000 1 413 89 54 PHE HZ H 7.249 0.000 1 414 89 54 PHE CA C 58.101 0.000 1 415 89 54 PHE CB C 41.674 0.000 1 416 89 54 PHE N N 120.550 0.000 1 417 90 55 TYR H H 8.948 0.001 1 418 90 55 TYR HA H 5.746 0.000 1 419 90 55 TYR HB2 H 3.639 0.001 1 420 90 55 TYR HB3 H 2.723 0.000 1 421 90 55 TYR HD1 H 7.167 0.000 1 422 90 55 TYR HD2 H 7.167 0.000 1 423 90 55 TYR HE1 H 6.768 0.000 1 424 90 55 TYR HE2 H 6.768 0.000 1 425 90 55 TYR CA C 56.881 0.000 1 426 90 55 TYR CB C 44.677 0.000 1 427 90 55 TYR N N 117.710 0.000 1 428 91 56 CYS H H 9.496 0.000 1 429 91 56 CYS HA H 4.921 0.000 1 430 91 56 CYS HB2 H 3.336 0.000 1 431 91 56 CYS HB3 H 2.904 0.000 1 432 91 56 CYS CB C 29.770 0.000 1 433 91 56 CYS N N 120.369 0.000 1 434 92 57 LYS H H 8.732 0.000 1 435 92 57 LYS HA H 4.043 0.002 1 436 92 57 LYS HB2 H 1.864 0.000 1 437 92 57 LYS HB3 H 1.864 0.000 1 438 92 57 LYS HG2 H 1.333 0.000 1 439 92 57 LYS HG3 H 1.149 0.005 1 440 92 57 LYS N N 122.315 0.000 1 441 93 58 PRO HA H 4.250 0.001 1 442 93 58 PRO HB2 H 2.163 0.000 1 443 93 58 PRO HB3 H 1.294 0.000 1 444 93 58 PRO HG3 H 1.850 0.000 1 445 93 58 PRO HD3 H 3.702 0.000 1 446 93 58 PRO CA C 66.214 0.000 1 447 93 58 PRO CB C 31.459 0.000 1 448 93 58 PRO CG C 28.503 0.000 1 449 93 58 PRO CD C 50.378 0.000 1 450 94 59 HIS H H 8.006 0.002 1 451 94 59 HIS HA H 4.447 0.006 1 452 94 59 HIS HB2 H 3.652 0.002 1 453 94 59 HIS HB3 H 2.979 0.001 1 454 94 59 HIS HD2 H 7.095 0.001 1 455 94 59 HIS HE1 H 8.053 0.000 1 456 94 59 HIS CB C 29.558 0.000 1 457 94 59 HIS N N 117.656 0.000 1 458 95 60 PHE H H 9.069 0.000 1 459 95 60 PHE HA H 3.822 0.001 1 460 95 60 PHE HB2 H 3.219 0.001 1 461 95 60 PHE HB3 H 3.036 0.000 1 462 95 60 PHE HD1 H 6.885 0.000 1 463 95 60 PHE HD2 H 6.885 0.000 1 464 95 60 PHE HE1 H 7.044 0.000 1 465 95 60 PHE HE2 H 7.044 0.000 1 466 95 60 PHE CA C 61.653 0.000 1 467 95 60 PHE CB C 39.651 0.000 1 468 95 60 PHE N N 124.143 0.000 1 469 96 61 GLN H H 8.211 0.001 1 470 96 61 GLN HA H 3.768 0.002 1 471 96 61 GLN HB2 H 2.161 0.000 1 472 96 61 GLN HG3 H 2.420 0.000 1 473 96 61 GLN CA C 58.570 0.000 1 474 96 61 GLN CG C 33.950 0.000 1 475 96 61 GLN N N 117.097 0.000 1 476 97 62 GLN H H 7.595 0.002 1 477 97 62 GLN HA H 3.913 0.001 1 478 97 62 GLN HB2 H 2.072 0.000 1 479 97 62 GLN HB3 H 1.971 0.000 1 480 97 62 GLN HG2 H 2.434 0.000 1 481 97 62 GLN HG3 H 2.202 0.000 1 482 97 62 GLN CA C 58.203 0.000 1 483 97 62 GLN CG C 33.498 0.000 1 484 97 62 GLN N N 117.687 0.000 1 485 98 63 LEU H H 7.715 0.002 1 486 98 63 LEU HA H 3.782 0.000 1 487 98 63 LEU HB2 H 0.920 0.001 1 488 98 63 LEU HB3 H 0.411 0.000 1 489 98 63 LEU HG H 1.260 0.001 1 490 98 63 LEU HD1 H 0.225 0.000 1 491 98 63 LEU HD2 H 0.410 0.000 1 492 98 63 LEU CA C 56.556 0.000 1 493 98 63 LEU CB C 41.649 0.000 1 494 98 63 LEU CG C 27.079 0.000 1 495 98 63 LEU CD1 C 24.672 0.000 1 496 98 63 LEU CD2 C 22.265 0.000 1 497 98 63 LEU N N 118.588 0.000 1 498 99 64 PHE H H 7.534 0.001 1 499 99 64 PHE HA H 4.367 0.000 1 500 99 64 PHE HB2 H 2.713 0.001 1 501 99 64 PHE HB3 H 2.084 0.000 1 502 99 64 PHE HD1 H 6.731 0.000 1 503 99 64 PHE HD2 H 6.731 0.000 1 504 99 64 PHE HE1 H 6.712 0.000 1 505 99 64 PHE HE2 H 6.712 0.000 1 506 99 64 PHE HZ H 6.805 0.000 1 507 99 64 PHE CA C 58.245 0.000 1 508 99 64 PHE CB C 39.073 0.000 1 509 99 64 PHE N N 117.499 0.000 1 510 100 65 LYS H H 7.552 0.003 1 511 100 65 LYS CA C 56.514 0.000 1 512 100 65 LYS CB C 32.443 0.000 1 513 100 65 LYS CG C 24.461 0.000 1 514 100 65 LYS CD C 28.895 0.000 1 515 100 65 LYS CE C 42.029 0.000 1 516 100 65 LYS N N 120.606 0.000 1 517 101 66 SER H H 8.036 0.001 1 518 101 66 SER N N 116.402 0.000 1 519 102 67 LYS CA C 56.471 0.000 1 520 102 67 LYS CB C 32.654 0.000 1 521 102 67 LYS CG C 24.672 0.000 1 522 102 67 LYS CD C 28.938 0.000 1 523 102 67 LYS CE C 42.324 0.000 1 524 103 68 GLY H H 8.238 0.001 1 525 103 68 GLY CA C 45.154 0.000 1 526 103 68 GLY N N 109.982 0.000 1 527 104 69 ASN H H 8.167 0.000 1 528 104 69 ASN CA C 53.051 0.000 1 529 104 69 ASN CB C 38.862 0.000 1 530 104 69 ASN N N 119.450 0.000 1 531 105 70 TYR H H 8.167 0.000 1 532 105 70 TYR CA C 58.110 0.000 1 533 105 70 TYR CB C 38.684 0.000 1 534 105 70 TYR N N 121.896 0.000 1 535 106 71 ASP H H 8.213 0.001 1 536 106 71 ASP CA C 54.267 0.000 1 537 106 71 ASP CB C 41.345 0.000 1 538 106 71 ASP N N 123.139 0.000 1 539 107 72 GLU H H 8.351 0.001 1 540 107 72 GLU CA C 57.223 0.000 1 541 107 72 GLU CG C 36.319 0.000 1 542 107 72 GLU N N 122.849 0.000 1 stop_ save_