data_19771 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of CPEB1 ZZ domain in the free state ; _BMRB_accession_number 19771 _BMRB_flat_file_name bmr19771.str _Entry_type original _Submission_date 2014-02-06 _Accession_date 2014-02-06 _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 Afroz Tariq . . 2 Skrisovska Lenka . . 3 Belloc Eulalia . . 4 Boixet Jordina G. . 5 Mendez Raul . . 6 Allain Frederic H.-T . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 306 "13C chemical shifts" 173 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-07-21 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19775 CPEB1RRM12 19776 'CPEB4RRM12 in complex with RNA' 19777 'CPEB4RRM12 in free state' 19778 'CPEB1RRM12 in complex with RNA' stop_ _Original_release_date 2014-07-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A fly trap mechanism provides sequence-specific RNA recognition by CPEB proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24990967 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Afroz Tariq . . 2 Skrisovska Lenka . . 3 Belloc Eulalia . . 4 Boixet Jordina G. . 5 Mendez Raul . . 6 Allain Frederic H.-T . stop_ _Journal_abbreviation 'Genes Dev.' _Journal_volume 28 _Journal_issue 13 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1498 _Page_last 1514 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CPEB1ZZ _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CPEB1ZZ $CPEB1ZZ '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_CPEB1ZZ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CPEB1ZZ _Molecular_mass 7387.450 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; IDPYLEDSLCHICSSQPGPF FCRDQVCFKYFCRSCWHWRH SMEGLRHHSPLMRNQKNRDS S ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 426 ILE 2 427 ASP 3 428 PRO 4 429 TYR 5 430 LEU 6 431 GLU 7 432 ASP 8 433 SER 9 434 LEU 10 435 CYS 11 436 HIS 12 437 ILE 13 438 CYS 14 439 SER 15 440 SER 16 441 GLN 17 442 PRO 18 443 GLY 19 444 PRO 20 445 PHE 21 446 PHE 22 447 CYS 23 448 ARG 24 449 ASP 25 450 GLN 26 451 VAL 27 452 CYS 28 453 PHE 29 454 LYS 30 455 TYR 31 456 PHE 32 457 CYS 33 458 ARG 34 459 SER 35 460 CYS 36 461 TRP 37 462 HIS 38 463 TRP 39 464 ARG 40 465 HIS 41 466 SER 42 467 MET 43 468 GLU 44 469 GLY 45 470 LEU 46 471 ARG 47 472 HIS 48 473 HIS 49 474 SER 50 475 PRO 51 476 LEU 52 477 MET 53 478 ARG 54 479 ASN 55 480 GLN 56 481 LYS 57 482 ASN 58 483 ARG 59 484 ASP 60 485 SER 61 486 SER 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 18840 CPEB1-ZZ_G-P-504-566 100.00 65 100.00 100.00 6.38e-37 PDB 2M13 "The Zz Domain Of Cytoplasmic Polyadenylation Element Binding Protein 1 (cpeb1)" 100.00 65 100.00 100.00 6.38e-37 PDB 2MKE "Solution Structure Of Cpeb1 Zz Domain In The Free State" 100.00 61 100.00 100.00 6.87e-37 DBJ BAB14496 "unnamed protein product [Homo sapiens]" 100.00 486 100.00 100.00 2.98e-36 DBJ BAB33089 "hypothetical protein [Macaca fascicularis]" 100.00 186 100.00 100.00 3.10e-38 DBJ BAC37017 "unnamed protein product [Mus musculus]" 93.44 140 98.25 98.25 6.88e-35 DBJ BAG63194 "unnamed protein product [Homo sapiens]" 100.00 335 100.00 100.00 8.96e-37 DBJ BAH11723 "unnamed protein product [Homo sapiens]" 100.00 564 100.00 100.00 4.09e-36 EMBL CAA69588 "cytoplasmic polyadenylation element-binding protein (CPEB) [Mus musculus]" 93.44 561 98.25 98.25 1.47e-32 EMBL CAH92427 "hypothetical protein [Pongo abelii]" 100.00 486 100.00 100.00 2.73e-36 GB AAH35348 "Cytoplasmic polyadenylation element binding protein 1 [Homo sapiens]" 100.00 486 100.00 100.00 3.01e-36 GB AAH50629 "Cytoplasmic polyadenylation element binding protein 1 [Homo sapiens]" 100.00 561 100.00 100.00 4.41e-36 GB AAI25477 "Cytoplasmic polyadenylation element binding protein 1 [Mus musculus]" 93.44 562 98.25 98.25 1.38e-32 GB AAK01239 "cytoplasmic polyadenylation element-binding protein long form [Homo sapiens]" 100.00 566 100.00 100.00 3.82e-36 GB AAK01240 "cytoplasmic polyadenylation element-binding protein short form [Homo sapiens]" 100.00 491 100.00 100.00 2.66e-36 REF NP_001073001 "cytoplasmic polyadenylation element-binding protein 1 isoform 2 [Homo sapiens]" 100.00 491 100.00 100.00 2.66e-36 REF NP_001073002 "cytoplasmic polyadenylation element-binding protein 1 isoform 3 [Homo sapiens]" 100.00 486 100.00 100.00 3.01e-36 REF NP_001073003 "cytoplasmic polyadenylation element-binding protein 1 isoform 3 [Homo sapiens]" 100.00 486 100.00 100.00 3.01e-36 REF NP_001099746 "cytoplasmic polyadenylation element-binding protein 1 [Rattus norvegicus]" 93.44 561 98.25 98.25 1.58e-32 REF NP_001126432 "cytoplasmic polyadenylation element-binding protein 1 [Pongo abelii]" 100.00 486 100.00 100.00 2.73e-36 SP P0C279 "RecName: Full=Cytoplasmic polyadenylation element-binding protein 1; Short=CPE-BP1; Short=CPE-binding protein 1; Short=CPEB; Sh" 93.44 561 98.25 98.25 1.58e-32 SP P70166 "RecName: Full=Cytoplasmic polyadenylation element-binding protein 1; Short=CPE-BP1; Short=CPE-binding protein 1; Short=mCPEB; S" 93.44 561 98.25 98.25 1.47e-32 SP Q5R733 "RecName: Full=Cytoplasmic polyadenylation element-binding protein 1; Short=CPE-BP1; Short=CPE-binding protein 1; Short=CPEB-1" 100.00 486 100.00 100.00 2.73e-36 SP Q9BZB8 "RecName: Full=Cytoplasmic polyadenylation element-binding protein 1; Short=CPE-BP1; Short=CPE-binding protein 1; Short=h-CPEB; " 100.00 566 100.00 100.00 3.82e-36 TPG DAA17635 "TPA: cytoplasmic polyadenylation element binding protein 1-like [Bos taurus]" 100.00 486 98.36 100.00 6.81e-36 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 . _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 . _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 $CPEB1ZZ 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 $CPEB1ZZ 'recombinant technology' . Escherichia coli . pET28A(+) 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CPEB1ZZ . mM 0.4 0.6 '[U-100% 13C; U-100% 15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' 'sodium phosphate' 50 mM . . 'natural abundance' NaCl 100 mM . . 'natural abundance' Arg 50 mM . . 'natural abundance' Glu 50 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CPEB1ZZ . mM 0.4 0.6 '[U-100% 15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' 'sodium phosphate' 50 mM . . 'natural abundance' NaCl 100 mM . . 'natural abundance' Arg 50 mM . . 'natural abundance' Glu 50 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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' 0.15 . M pH 6.5 . pH pressure 1 . atm temperature 303 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '2D 1H-1H TOCSY' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CPEB1ZZ _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 1 426 1 ILE HA H 4.253 0.006 1 2 426 1 ILE HB H 1.805 0.005 1 3 426 1 ILE HG2 H 0.803 0.003 1 4 426 1 ILE HD1 H 0.777 0.010 1 5 426 1 ILE H H 8.090 0.012 1 6 426 1 ILE CA C 60.729 0.001 1 7 426 1 ILE CB C 39.039 0.025 1 8 426 1 ILE CG2 C 17.559 0.006 1 9 426 1 ILE CD1 C 12.995 0.040 1 10 426 1 ILE N N 121.884 0.048 1 11 427 2 ASP H H 8.293 0.008 1 12 427 2 ASP HA H 4.829 0.006 1 13 427 2 ASP HB2 H 2.673 0.005 1 14 427 2 ASP HB3 H 2.471 0.005 1 15 427 2 ASP CA C 52.150 0.000 1 16 427 2 ASP CB C 41.537 0.024 1 17 427 2 ASP N N 125.779 0.033 1 18 428 3 PRO HA H 4.229 0.006 1 19 428 3 PRO HB2 H 1.990 0.004 1 20 428 3 PRO HB3 H 1.490 0.007 1 21 428 3 PRO HG2 H 1.793 0.004 1 22 428 3 PRO HG3 H 1.793 0.004 1 23 428 3 PRO HD2 H 3.732 0.001 1 24 428 3 PRO HD3 H 3.732 0.001 1 25 428 3 PRO CA C 63.337 0.037 1 26 428 3 PRO CB C 32.019 0.017 1 27 428 3 PRO CG C 26.851 0.000 1 28 428 3 PRO CD C 50.580 0.000 1 29 429 4 TYR H H 8.136 0.010 1 30 429 4 TYR HA H 4.421 0.005 1 31 429 4 TYR HB2 H 3.005 0.011 1 32 429 4 TYR HB3 H 2.858 0.006 1 33 429 4 TYR HD1 H 7.040 0.007 1 34 429 4 TYR HE1 H 6.735 0.003 1 35 429 4 TYR CA C 57.961 0.030 1 36 429 4 TYR CB C 37.968 0.031 1 37 429 4 TYR CD1 C 133.053 0.013 1 38 429 4 TYR CE1 C 118.225 0.023 1 39 429 4 TYR N N 119.152 0.024 1 40 430 5 LEU H H 7.596 0.009 1 41 430 5 LEU HA H 4.205 0.004 1 42 430 5 LEU HB2 H 1.530 0.010 1 43 430 5 LEU HB3 H 1.440 0.009 1 44 430 5 LEU HG H 1.547 0.001 1 45 430 5 LEU HD1 H 0.787 0.005 1 46 430 5 LEU HD2 H 0.628 0.004 1 47 430 5 LEU CA C 54.950 0.037 1 48 430 5 LEU CB C 42.474 0.034 1 49 430 5 LEU CG C 24.492 0.000 1 50 430 5 LEU CD1 C 25.384 0.035 1 51 430 5 LEU CD2 C 23.217 0.036 1 52 430 5 LEU N N 122.733 0.029 1 53 431 6 GLU H H 8.157 0.000 1 54 431 6 GLU N N 120.614 0.020 1 55 432 7 ASP HA H 4.387 0.006 1 56 432 7 ASP HB2 H 2.472 0.019 1 57 432 7 ASP HB3 H 2.472 0.019 1 58 432 7 ASP CA C 54.365 0.028 1 59 432 7 ASP CB C 41.027 0.037 1 60 433 8 SER H H 7.926 0.009 1 61 433 8 SER HA H 4.222 0.010 1 62 433 8 SER HB2 H 3.031 0.020 1 63 433 8 SER HB3 H 2.991 0.019 1 64 433 8 SER CA C 57.811 0.019 1 65 433 8 SER CB C 64.342 0.041 1 66 433 8 SER N N 116.511 0.078 1 67 434 9 LEU H H 8.161 0.006 1 68 434 9 LEU HA H 4.301 0.014 1 69 434 9 LEU HB2 H 1.597 0.003 1 70 434 9 LEU HB3 H 1.155 0.002 1 71 434 9 LEU HG H 1.553 0.007 1 72 434 9 LEU HD1 H 0.521 0.006 1 73 434 9 LEU HD2 H 0.709 0.005 1 74 434 9 LEU CA C 54.780 0.025 1 75 434 9 LEU CB C 43.682 0.018 1 76 434 9 LEU CG C 26.816 0.026 1 77 434 9 LEU CD1 C 22.714 0.014 1 78 434 9 LEU CD2 C 25.086 0.000 1 79 434 9 LEU N N 124.239 0.026 1 80 435 10 CYS H H 8.341 0.005 1 81 435 10 CYS HA H 3.767 0.009 1 82 435 10 CYS HB2 H 3.389 0.006 1 83 435 10 CYS HB3 H 2.766 0.006 1 84 435 10 CYS CA C 60.505 0.028 1 85 435 10 CYS CB C 31.833 0.029 1 86 435 10 CYS N N 121.658 0.051 1 87 436 11 HIS H H 9.087 0.007 1 88 436 11 HIS HA H 4.436 0.008 1 89 436 11 HIS HB2 H 3.176 0.018 1 90 436 11 HIS HB3 H 3.053 0.020 1 91 436 11 HIS HD2 H 7.248 0.005 1 92 436 11 HIS HE1 H 7.937 0.006 1 93 436 11 HIS CA C 58.775 0.025 1 94 436 11 HIS CB C 32.431 0.017 1 95 436 11 HIS CD2 C 118.737 0.042 1 96 436 11 HIS CE1 C 138.900 0.000 1 97 436 11 HIS N N 129.654 0.039 1 98 437 12 ILE H H 9.294 0.010 1 99 437 12 ILE HA H 4.122 0.006 1 100 437 12 ILE HB H 2.864 0.003 1 101 437 12 ILE HG12 H 1.534 0.012 1 102 437 12 ILE HG13 H 1.534 0.012 1 103 437 12 ILE HG2 H 0.838 0.024 1 104 437 12 ILE HD1 H 0.783 0.011 1 105 437 12 ILE CA C 61.632 0.038 1 106 437 12 ILE CB C 35.149 0.049 1 107 437 12 ILE CG1 C 28.344 0.011 1 108 437 12 ILE CG2 C 18.264 0.028 1 109 437 12 ILE CD1 C 9.917 0.038 1 110 437 12 ILE N N 121.647 0.053 1 111 438 13 CYS H H 8.503 0.008 1 112 438 13 CYS HA H 4.719 0.004 1 113 438 13 CYS HB2 H 3.155 0.003 1 114 438 13 CYS HB3 H 2.762 0.006 1 115 438 13 CYS CB C 31.931 0.030 1 116 438 13 CYS N N 118.756 0.033 1 117 439 14 SER H H 7.561 0.010 1 118 439 14 SER HA H 4.348 0.010 1 119 439 14 SER HB2 H 4.050 0.003 1 120 439 14 SER HB3 H 3.901 0.005 1 121 439 14 SER CA C 60.131 0.015 1 122 439 14 SER CB C 62.642 0.023 1 123 439 14 SER N N 116.341 0.027 1 124 440 15 SER H H 8.272 0.007 1 125 440 15 SER HA H 4.777 0.007 1 126 440 15 SER HB2 H 3.948 0.013 1 127 440 15 SER HB3 H 3.877 0.012 1 128 440 15 SER CA C 58.703 0.036 1 129 440 15 SER CB C 65.681 0.027 1 130 440 15 SER N N 113.455 0.040 1 131 441 16 GLN H H 7.355 0.008 1 132 441 16 GLN HA H 4.865 0.012 1 133 441 16 GLN HB2 H 2.314 0.008 1 134 441 16 GLN HB3 H 1.875 0.005 1 135 441 16 GLN HG2 H 2.475 0.031 1 136 441 16 GLN HG3 H 2.414 0.030 1 137 441 16 GLN HE21 H 7.738 0.006 1 138 441 16 GLN HE22 H 6.925 0.001 1 139 441 16 GLN CA C 52.802 0.025 1 140 441 16 GLN CB C 30.560 0.043 1 141 441 16 GLN CG C 33.310 0.038 1 142 441 16 GLN N N 118.674 0.055 1 143 441 16 GLN NE2 N 114.095 0.012 1 144 442 17 PRO HA H 4.349 0.009 1 145 442 17 PRO HB2 H 2.334 0.005 1 146 442 17 PRO HB3 H 2.334 0.005 1 147 442 17 PRO HG2 H 2.104 0.006 1 148 442 17 PRO HG3 H 1.901 0.005 1 149 442 17 PRO HD2 H 3.823 0.005 1 150 442 17 PRO HD3 H 3.658 0.004 1 151 442 17 PRO CA C 63.693 0.046 1 152 442 17 PRO CB C 32.549 0.036 1 153 442 17 PRO CG C 27.850 0.022 1 154 442 17 PRO CD C 50.788 0.018 1 155 443 18 GLY H H 8.819 0.005 1 156 443 18 GLY HA2 H 2.752 0.012 1 157 443 18 GLY HA3 H 2.752 0.012 1 158 443 18 GLY CA C 46.097 0.039 1 159 443 18 GLY N N 110.126 0.036 1 160 444 19 PRO HA H 4.387 0.008 1 161 444 19 PRO HB2 H 2.088 0.010 1 162 444 19 PRO HB3 H 1.244 0.004 1 163 444 19 PRO HG2 H 1.665 0.010 1 164 444 19 PRO HG3 H 1.257 0.007 1 165 444 19 PRO HD2 H 3.787 0.008 1 166 444 19 PRO HD3 H 3.517 0.009 1 167 444 19 PRO CA C 63.025 0.024 1 168 444 19 PRO CB C 32.737 0.048 1 169 444 19 PRO CG C 26.360 0.022 1 170 444 19 PRO CD C 51.261 0.020 1 171 445 20 PHE H H 8.066 0.008 1 172 445 20 PHE HA H 4.962 0.015 1 173 445 20 PHE HB2 H 3.470 0.010 1 174 445 20 PHE HB3 H 2.548 0.007 1 175 445 20 PHE HD2 H 6.940 0.007 1 176 445 20 PHE HE2 H 7.205 0.007 1 177 445 20 PHE HZ H 7.212 0.001 1 178 445 20 PHE CA C 56.014 0.025 1 179 445 20 PHE CB C 40.028 0.025 1 180 445 20 PHE CD2 C 131.030 0.078 1 181 445 20 PHE CE2 C 131.066 0.047 1 182 445 20 PHE CZ C 129.694 0.000 1 183 445 20 PHE N N 116.262 0.030 1 184 446 21 PHE H H 9.446 0.011 1 185 446 21 PHE HA H 5.050 0.006 1 186 446 21 PHE HB2 H 2.748 0.016 1 187 446 21 PHE HB3 H 2.748 0.016 1 188 446 21 PHE HD2 H 5.746 0.008 1 189 446 21 PHE HE2 H 6.321 0.014 1 190 446 21 PHE HZ H 5.388 0.004 1 191 446 21 PHE CA C 56.775 0.102 1 192 446 21 PHE CB C 41.731 0.033 1 193 446 21 PHE CD2 C 131.184 0.053 1 194 446 21 PHE CE2 C 129.959 0.040 1 195 446 21 PHE CZ C 128.944 0.000 1 196 446 21 PHE N N 126.081 0.055 1 197 447 22 CYS H H 7.729 0.014 1 198 447 22 CYS HA H 4.874 0.008 1 199 447 22 CYS HB2 H 3.110 0.007 1 200 447 22 CYS HB3 H 2.960 0.006 1 201 447 22 CYS CA C 58.263 0.020 1 202 447 22 CYS CB C 30.994 0.040 1 203 447 22 CYS N N 128.746 0.061 1 204 448 23 ARG H H 8.783 0.013 1 205 448 23 ARG HA H 4.080 0.005 1 206 448 23 ARG HB2 H 1.820 0.000 1 207 448 23 ARG HB3 H 1.820 0.000 1 208 448 23 ARG HG2 H 1.993 0.013 1 209 448 23 ARG HG3 H 1.993 0.013 1 210 448 23 ARG HD2 H 3.240 0.002 1 211 448 23 ARG HD3 H 3.240 0.002 1 212 448 23 ARG CA C 55.854 0.045 1 213 448 23 ARG CB C 31.200 0.000 1 214 448 23 ARG CG C 26.972 0.041 1 215 448 23 ARG CD C 44.020 0.037 1 216 448 23 ARG N N 125.530 0.054 1 217 449 24 ASP H H 8.117 0.013 1 218 449 24 ASP HA H 4.155 0.007 1 219 449 24 ASP HB2 H 1.924 0.007 1 220 449 24 ASP HB3 H 1.468 0.017 1 221 449 24 ASP CA C 56.118 0.065 1 222 449 24 ASP CB C 43.634 0.019 1 223 449 24 ASP N N 123.969 0.042 1 224 450 25 GLN H H 8.670 0.021 1 225 450 25 GLN HA H 3.832 0.003 1 226 450 25 GLN HB2 H 2.034 0.015 1 227 450 25 GLN HB3 H 1.997 0.019 1 228 450 25 GLN HG2 H 2.338 0.019 1 229 450 25 GLN HG3 H 2.320 0.015 1 230 450 25 GLN HE21 H 7.448 0.002 1 231 450 25 GLN HE22 H 6.766 0.305 1 232 450 25 GLN CA C 59.127 0.026 1 233 450 25 GLN CB C 28.699 0.024 1 234 450 25 GLN CG C 33.697 0.020 1 235 450 25 GLN N N 125.410 0.027 1 236 450 25 GLN NE2 N 112.091 0.007 1 237 451 26 VAL H H 8.591 0.005 1 238 451 26 VAL HA H 4.240 0.005 1 239 451 26 VAL HB H 2.333 0.010 1 240 451 26 VAL HG1 H 1.000 0.002 1 241 451 26 VAL HG2 H 1.143 0.007 1 242 451 26 VAL CA C 63.199 0.037 1 243 451 26 VAL CB C 31.439 0.034 1 244 451 26 VAL CG1 C 21.421 0.020 1 245 451 26 VAL CG2 C 20.608 0.012 1 246 451 26 VAL N N 113.164 0.024 1 247 452 27 CYS H H 7.963 0.008 1 248 452 27 CYS HA H 4.502 0.007 1 249 452 27 CYS HB2 H 3.385 0.013 1 250 452 27 CYS HB3 H 3.095 0.005 1 251 452 27 CYS CA C 60.474 0.033 1 252 452 27 CYS CB C 31.715 0.024 1 253 452 27 CYS N N 120.986 0.076 1 254 453 28 PHE H H 7.880 0.013 1 255 453 28 PHE HA H 4.121 0.008 1 256 453 28 PHE HB2 H 3.679 0.010 1 257 453 28 PHE HB3 H 2.573 0.006 1 258 453 28 PHE HD2 H 7.269 0.005 1 259 453 28 PHE HE2 H 7.369 0.003 1 260 453 28 PHE CA C 59.700 0.029 1 261 453 28 PHE CB C 38.328 0.032 1 262 453 28 PHE CD2 C 132.356 0.036 1 263 453 28 PHE CE2 C 131.505 0.000 1 264 453 28 PHE N N 129.406 0.042 1 265 454 29 LYS H H 6.384 0.006 1 266 454 29 LYS HA H 4.423 0.011 1 267 454 29 LYS HB2 H 1.484 0.007 1 268 454 29 LYS HB3 H 1.062 0.027 1 269 454 29 LYS HG2 H 1.091 0.013 1 270 454 29 LYS HG3 H 1.091 0.013 1 271 454 29 LYS HE2 H 2.859 0.008 1 272 454 29 LYS HE3 H 2.859 0.008 1 273 454 29 LYS CA C 54.050 0.000 1 274 454 29 LYS CB C 37.833 0.030 1 275 454 29 LYS CG C 24.353 0.005 1 276 454 29 LYS CE C 42.625 0.000 1 277 454 29 LYS N N 113.628 0.020 1 278 455 30 TYR H H 7.100 0.011 1 279 455 30 TYR HA H 5.111 0.012 1 280 455 30 TYR HB2 H 3.285 0.007 1 281 455 30 TYR HB3 H 2.348 0.007 1 282 455 30 TYR HD2 H 7.134 0.008 1 283 455 30 TYR HE2 H 6.672 0.015 1 284 455 30 TYR CA C 58.616 0.031 1 285 455 30 TYR CB C 39.956 0.033 1 286 455 30 TYR CD2 C 133.665 0.023 1 287 455 30 TYR CE2 C 118.590 0.052 1 288 455 30 TYR N N 117.756 0.044 1 289 456 31 PHE H H 9.527 0.009 1 290 456 31 PHE HA H 6.342 0.004 1 291 456 31 PHE HB2 H 3.907 0.005 1 292 456 31 PHE HB3 H 3.476 0.008 1 293 456 31 PHE HD2 H 7.465 0.009 1 294 456 31 PHE HE2 H 7.009 0.008 1 295 456 31 PHE HZ H 7.046 0.005 1 296 456 31 PHE CA C 57.017 0.012 1 297 456 31 PHE CB C 45.138 0.073 1 298 456 31 PHE CD2 C 133.487 0.049 1 299 456 31 PHE CE2 C 130.938 0.050 1 300 456 31 PHE CZ C 128.494 0.061 1 301 456 31 PHE N N 117.529 0.050 1 302 457 32 CYS H H 9.710 0.016 1 303 457 32 CYS HA H 5.435 0.007 1 304 457 32 CYS HB2 H 3.532 0.022 1 305 457 32 CYS HB3 H 3.263 0.011 1 306 457 32 CYS CA C 58.044 0.035 1 307 457 32 CYS CB C 32.277 0.023 1 308 457 32 CYS N N 119.575 0.028 1 309 458 33 ARG H H 9.300 0.005 1 310 458 33 ARG HA H 3.750 0.010 1 311 458 33 ARG HB2 H 2.010 0.005 1 312 458 33 ARG HB3 H 2.010 0.005 1 313 458 33 ARG HG2 H 1.585 0.009 1 314 458 33 ARG HG3 H 1.585 0.009 1 315 458 33 ARG CA C 60.863 0.032 1 316 458 33 ARG CB C 30.407 0.014 1 317 458 33 ARG CG C 27.303 0.037 1 318 458 33 ARG N N 120.479 0.049 1 319 459 34 SER H H 8.482 0.004 1 320 459 34 SER HA H 4.424 0.004 1 321 459 34 SER HB2 H 4.110 0.015 1 322 459 34 SER HB3 H 4.071 0.011 1 323 459 34 SER CA C 62.116 0.066 1 324 459 34 SER CB C 62.828 0.036 1 325 459 34 SER N N 114.502 0.081 1 326 460 35 CYS H H 9.474 0.016 1 327 460 35 CYS HA H 4.402 0.008 1 328 460 35 CYS HB2 H 3.448 0.059 1 329 460 35 CYS HB3 H 3.231 0.024 1 330 460 35 CYS CA C 65.041 0.022 1 331 460 35 CYS CB C 30.694 0.042 1 332 460 35 CYS N N 126.957 0.043 1 333 461 36 TRP H H 9.553 0.009 1 334 461 36 TRP HA H 3.259 0.005 1 335 461 36 TRP HB2 H 3.424 0.012 1 336 461 36 TRP HB3 H 3.258 0.015 1 337 461 36 TRP HD1 H 6.337 0.020 1 338 461 36 TRP HE1 H 10.308 0.006 1 339 461 36 TRP HE3 H 7.239 0.005 1 340 461 36 TRP HZ2 H 6.288 0.005 1 341 461 36 TRP HZ3 H 6.631 0.011 1 342 461 36 TRP HH2 H 6.618 0.018 1 343 461 36 TRP CA C 62.794 0.017 1 344 461 36 TRP CB C 27.672 0.023 1 345 461 36 TRP CD1 C 127.237 0.005 1 346 461 36 TRP CE3 C 120.260 0.067 1 347 461 36 TRP CZ2 C 113.115 0.026 1 348 461 36 TRP CZ3 C 121.033 0.068 1 349 461 36 TRP CH2 C 124.230 0.030 1 350 461 36 TRP N N 121.032 0.044 1 351 461 36 TRP NE1 N 132.058 0.045 1 352 462 37 HIS H H 8.007 0.008 1 353 462 37 HIS HA H 4.280 0.006 1 354 462 37 HIS HB2 H 3.282 0.008 1 355 462 37 HIS HB3 H 3.282 0.008 1 356 462 37 HIS HD2 H 7.041 0.008 1 357 462 37 HIS HE1 H 7.729 0.001 1 358 462 37 HIS HE2 H 8.795 0.000 1 359 462 37 HIS CA C 59.828 0.044 1 360 462 37 HIS CB C 30.330 0.016 1 361 462 37 HIS CD2 C 120.720 0.034 1 362 462 37 HIS CE1 C 138.637 0.000 1 363 462 37 HIS N N 119.358 0.048 1 364 462 37 HIS NE2 N 170.100 0.000 1 365 463 38 TRP H H 8.146 0.005 1 366 463 38 TRP HA H 4.179 0.005 1 367 463 38 TRP HB2 H 3.365 0.006 1 368 463 38 TRP HB3 H 3.365 0.006 1 369 463 38 TRP HD1 H 7.197 0.007 1 370 463 38 TRP HE1 H 10.082 0.005 1 371 463 38 TRP HE3 H 7.030 0.001 1 372 463 38 TRP HZ2 H 7.402 0.005 1 373 463 38 TRP HZ3 H 7.574 0.009 1 374 463 38 TRP HH2 H 7.156 0.005 1 375 463 38 TRP CA C 60.915 0.012 1 376 463 38 TRP CB C 28.556 0.041 1 377 463 38 TRP CD1 C 127.523 0.037 1 378 463 38 TRP CE3 C 121.830 0.050 1 379 463 38 TRP CZ2 C 114.878 0.019 1 380 463 38 TRP CZ3 C 120.263 0.040 1 381 463 38 TRP CH2 C 124.261 0.024 1 382 463 38 TRP N N 121.005 0.064 1 383 463 38 TRP NE1 N 130.359 0.004 1 384 464 39 ARG H H 8.136 0.008 1 385 464 39 ARG HA H 3.160 0.013 1 386 464 39 ARG HB2 H 1.523 0.167 1 387 464 39 ARG HB3 H 0.960 0.012 1 388 464 39 ARG HG2 H 0.032 0.002 1 389 464 39 ARG HG3 H 0.032 0.002 1 390 464 39 ARG HD2 H 2.861 0.007 1 391 464 39 ARG HD3 H 2.651 0.007 1 392 464 39 ARG CA C 57.153 0.032 1 393 464 39 ARG CB C 29.998 0.005 1 394 464 39 ARG CG C 24.868 0.000 1 395 464 39 ARG CD C 42.482 0.031 1 396 464 39 ARG N N 117.937 0.043 1 397 465 40 HIS H H 7.359 0.007 1 398 465 40 HIS HA H 3.729 0.007 1 399 465 40 HIS HB2 H 3.243 0.018 1 400 465 40 HIS HB3 H 2.095 0.005 1 401 465 40 HIS HD1 H 8.804 0.007 1 402 465 40 HIS HD2 H 6.726 0.012 1 403 465 40 HIS HE1 H 7.672 0.007 1 404 465 40 HIS CA C 58.797 0.036 1 405 465 40 HIS CB C 25.377 0.027 1 406 465 40 HIS CD2 C 126.140 0.017 1 407 465 40 HIS CE1 C 139.945 0.001 1 408 465 40 HIS N N 109.139 0.014 1 409 465 40 HIS ND1 N 170.100 0.000 1 410 466 41 SER H H 6.897 0.004 1 411 466 41 SER HA H 4.273 0.008 1 412 466 41 SER HB2 H 3.740 0.006 1 413 466 41 SER HB3 H 3.740 0.006 1 414 466 41 SER CA C 58.999 0.018 1 415 466 41 SER CB C 63.431 0.023 1 416 466 41 SER N N 112.123 0.045 1 417 467 42 MET H H 6.766 0.008 1 418 467 42 MET HA H 4.133 0.008 1 419 467 42 MET HB2 H 1.749 0.003 1 420 467 42 MET HB3 H 1.749 0.003 1 421 467 42 MET HG2 H 2.366 0.007 1 422 467 42 MET HG3 H 2.227 0.003 1 423 467 42 MET HE H 1.661 0.017 1 424 467 42 MET CA C 55.435 0.027 1 425 467 42 MET CB C 33.206 0.032 1 426 467 42 MET CG C 32.172 0.028 1 427 467 42 MET CE C 17.022 0.000 1 428 467 42 MET N N 121.282 0.041 1 429 468 43 GLU H H 8.455 0.009 1 430 468 43 GLU HA H 3.754 0.005 1 431 468 43 GLU HB2 H 1.913 0.013 1 432 468 43 GLU HB3 H 1.885 0.022 1 433 468 43 GLU HG2 H 2.215 0.003 1 434 468 43 GLU HG3 H 2.215 0.003 1 435 468 43 GLU CA C 58.708 0.042 1 436 468 43 GLU CB C 29.457 0.024 1 437 468 43 GLU CG C 35.806 0.025 1 438 468 43 GLU N N 122.864 0.046 1 439 469 44 GLY H H 8.893 0.016 1 440 469 44 GLY HA2 H 4.197 0.004 1 441 469 44 GLY HA3 H 4.197 0.004 1 442 469 44 GLY CA C 45.398 0.020 1 443 469 44 GLY N N 112.643 0.056 1 444 470 45 LEU H H 7.642 0.008 1 445 470 45 LEU HA H 3.862 0.008 1 446 470 45 LEU HB2 H 1.151 0.014 1 447 470 45 LEU HB3 H 0.838 0.011 1 448 470 45 LEU HG H 1.113 0.009 1 449 470 45 LEU HD1 H 0.394 0.007 1 450 470 45 LEU CA C 54.284 0.022 1 451 470 45 LEU CB C 42.923 0.036 1 452 470 45 LEU CG C 27.464 0.000 1 453 470 45 LEU CD1 C 24.834 0.041 1 454 470 45 LEU N N 118.167 0.024 1 455 471 46 ARG H H 7.256 0.004 1 456 471 46 ARG HA H 4.328 0.010 1 457 471 46 ARG HB2 H 1.729 0.007 1 458 471 46 ARG HB3 H 1.729 0.007 1 459 471 46 ARG HG2 H 1.610 0.017 1 460 471 46 ARG HG3 H 1.610 0.017 1 461 471 46 ARG HD2 H 3.101 0.012 1 462 471 46 ARG HD3 H 3.101 0.012 1 463 471 46 ARG CA C 58.357 0.013 1 464 471 46 ARG CB C 30.183 0.027 1 465 471 46 ARG CG C 27.475 0.035 1 466 471 46 ARG CD C 43.700 0.018 1 467 471 46 ARG N N 115.958 0.039 1 468 472 47 HIS H H 8.410 0.008 1 469 472 47 HIS HA H 4.635 0.001 1 470 472 47 HIS HB2 H 3.276 0.006 1 471 472 47 HIS HB3 H 2.936 0.014 1 472 472 47 HIS HD2 H 7.076 0.001 1 473 472 47 HIS HE1 H 8.034 0.003 1 474 472 47 HIS CA C 56.199 0.011 1 475 472 47 HIS CB C 30.157 0.013 1 476 472 47 HIS CD2 C 118.229 0.002 1 477 472 47 HIS CE1 C 140.137 0.000 1 478 472 47 HIS N N 113.710 0.044 1 479 473 48 HIS H H 6.899 0.010 1 480 473 48 HIS HA H 4.418 0.008 1 481 473 48 HIS HB2 H 3.321 0.007 1 482 473 48 HIS HB3 H 2.647 0.007 1 483 473 48 HIS HD2 H 5.347 0.012 1 484 473 48 HIS HE1 H 7.677 0.006 1 485 473 48 HIS CA C 55.485 0.025 1 486 473 48 HIS CB C 31.291 0.037 1 487 473 48 HIS CD2 C 116.625 0.035 1 488 473 48 HIS CE1 C 139.946 0.000 1 489 473 48 HIS N N 122.456 0.040 1 490 474 49 SER H H 8.600 0.006 1 491 474 49 SER HA H 5.065 0.007 1 492 474 49 SER HB2 H 3.799 0.011 1 493 474 49 SER HB3 H 3.736 0.005 1 494 474 49 SER CA C 55.164 0.041 1 495 474 49 SER CB C 64.749 0.047 1 496 474 49 SER N N 117.590 0.055 1 497 475 50 PRO HA H 4.258 0.008 1 498 475 50 PRO HB2 H 1.134 0.003 1 499 475 50 PRO HB3 H 0.136 0.004 1 500 475 50 PRO HG2 H 1.438 0.003 1 501 475 50 PRO HG3 H 0.608 0.018 1 502 475 50 PRO HD2 H 3.476 0.008 1 503 475 50 PRO HD3 H 3.100 0.006 1 504 475 50 PRO CA C 62.975 0.033 1 505 475 50 PRO CB C 31.696 0.026 1 506 475 50 PRO CG C 25.717 0.028 1 507 475 50 PRO CD C 50.321 0.018 1 508 476 51 LEU H H 8.843 0.015 1 509 476 51 LEU HB2 H 1.736 0.004 1 510 476 51 LEU HB3 H 1.736 0.004 1 511 476 51 LEU HD1 H 0.908 0.029 1 512 476 51 LEU HD2 H 0.975 0.011 1 513 476 51 LEU CB C 44.146 0.028 1 514 476 51 LEU CD1 C 24.728 0.054 1 515 476 51 LEU CD2 C 25.325 0.039 1 516 476 51 LEU N N 123.672 0.034 1 517 477 52 MET H H 8.564 0.004 1 518 477 52 MET HA H 4.918 0.006 1 519 477 52 MET HB2 H 2.042 0.009 1 520 477 52 MET HB3 H 1.887 0.004 1 521 477 52 MET CA C 54.604 0.021 1 522 477 52 MET CB C 34.225 0.029 1 523 477 52 MET N N 122.428 0.005 1 524 478 53 ARG H H 8.825 0.006 1 525 478 53 ARG HB2 H 2.389 0.000 1 526 478 53 ARG HB3 H 2.389 0.000 1 527 478 53 ARG CB C 32.024 0.000 1 528 478 53 ARG N N 123.419 0.019 1 529 481 56 LYS H H 8.284 0.005 1 530 481 56 LYS N N 122.000 0.000 1 531 482 57 ASN H H 8.379 0.007 1 532 482 57 ASN N N 119.466 0.000 1 533 483 58 ARG H H 8.302 0.008 1 534 483 58 ARG N N 121.400 0.000 1 535 485 60 SER H H 8.112 0.005 1 536 485 60 SER N N 115.800 0.000 1 537 486 61 SER H H 7.975 0.000 1 538 486 61 SER N N 123.283 0.000 1 stop_ save_