data_18840 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The ZZ domain of cytoplasmic polyadenylation element binding protein 1 (CPEB1) ; _BMRB_accession_number 18840 _BMRB_flat_file_name bmr18840.str _Entry_type original _Submission_date 2012-11-14 _Accession_date 2012-11-14 _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 Lee Brian M. . 2 Merkel Daniel J. . 3 Wells Sarah B. . 4 Hilburn Bryce C. . 5 Elazzouzi Fatima . . 6 Perez-Alvarado Gabriela C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 394 "13C chemical shifts" 283 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-05-21 update BMRB 'update entry citation' 2013-04-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The C-Terminal Region of Cytoplasmic Polyadenylation Element Binding Protein Is a ZZ Domain with Potential for Protein-Protein Interactions.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23500490 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Merkel Daniel J. . 2 Wells Sarah B. . 3 Hilburn Bryce C. . 4 Elazzouzi Fatima . . 5 Perez-Alvarado Gabriela C. . 6 Lee Brian M. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 425 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2015 _Page_last 2026 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CPEB1-ZZ_G-P-504-566 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CPEB1-ZZ_G-P-504-566 $CPEB1-ZZ_G-P-504-566 '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_CPEB1-ZZ_G-P-504-566 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CPEB1-ZZ_G-P-504-566 _Molecular_mass 7768.881 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 65 _Mol_residue_sequence ; GPVQIDPYLEDSLCHICSSQ PGPFFCRDQVCFKYFCRSCW HWRHSMEGLRHHSPLMRNQK NRDSS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 502 GLY 2 503 PRO 3 504 VAL 4 505 GLN 5 506 ILE 6 507 ASP 7 508 PRO 8 509 TYR 9 510 LEU 10 511 GLU 11 512 ASP 12 513 SER 13 514 LEU 14 515 CYS 15 516 HIS 16 517 ILE 17 518 CYS 18 519 SER 19 520 SER 20 521 GLN 21 522 PRO 22 523 GLY 23 524 PRO 24 525 PHE 25 526 PHE 26 527 CYS 27 528 ARG 28 529 ASP 29 530 GLN 30 531 VAL 31 532 CYS 32 533 PHE 33 534 LYS 34 535 TYR 35 536 PHE 36 537 CYS 37 538 ARG 38 539 SER 39 540 CYS 40 541 TRP 41 542 HIS 42 543 TRP 43 544 ARG 44 545 HIS 45 546 SER 46 547 MET 47 548 GLU 48 549 GLY 49 550 LEU 50 551 ARG 51 552 HIS 52 553 HIS 53 554 SER 54 555 PRO 55 556 LEU 56 557 MET 57 558 ARG 58 559 ASN 59 560 GLN 60 561 LYS 61 562 ASN 62 563 ARG 63 564 ASP 64 565 SER 65 566 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 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 19771 CPEB1ZZ 93.85 61 100.00 100.00 7.01e-37 PDB 2M13 "The Zz Domain Of Cytoplasmic Polyadenylation Element Binding Protein 1 (cpeb1)" 100.00 65 100.00 100.00 3.67e-40 PDB 2MKE "Solution Structure Of Cpeb1 Zz Domain In The Free State" 93.85 61 100.00 100.00 7.01e-37 DBJ BAB14496 "unnamed protein product [Homo sapiens]" 96.92 486 100.00 100.00 1.67e-37 DBJ BAB33089 "hypothetical protein [Macaca fascicularis]" 96.92 186 100.00 100.00 1.24e-39 DBJ BAC37017 "unnamed protein product [Mus musculus]" 90.77 140 98.31 98.31 2.83e-36 DBJ BAG63194 "unnamed protein product [Homo sapiens]" 96.92 335 100.00 100.00 4.33e-38 DBJ BAH11723 "unnamed protein product [Homo sapiens]" 96.92 564 100.00 100.00 2.50e-37 EMBL CAA69588 "cytoplasmic polyadenylation element-binding protein (CPEB) [Mus musculus]" 90.77 561 98.31 98.31 7.47e-34 EMBL CAH92427 "hypothetical protein [Pongo abelii]" 96.92 486 100.00 100.00 1.54e-37 GB AAH35348 "Cytoplasmic polyadenylation element binding protein 1 [Homo sapiens]" 96.92 486 100.00 100.00 1.60e-37 GB AAH50629 "Cytoplasmic polyadenylation element binding protein 1 [Homo sapiens]" 96.92 561 100.00 100.00 2.11e-37 GB AAI25477 "Cytoplasmic polyadenylation element binding protein 1 [Mus musculus]" 90.77 562 98.31 98.31 6.80e-34 GB AAK01239 "cytoplasmic polyadenylation element-binding protein long form [Homo sapiens]" 96.92 566 100.00 100.00 2.06e-37 GB AAK01240 "cytoplasmic polyadenylation element-binding protein short form [Homo sapiens]" 96.92 491 100.00 100.00 1.65e-37 REF NP_001073001 "cytoplasmic polyadenylation element-binding protein 1 isoform 2 [Homo sapiens]" 96.92 491 100.00 100.00 1.65e-37 REF NP_001073002 "cytoplasmic polyadenylation element-binding protein 1 isoform 3 [Homo sapiens]" 96.92 486 100.00 100.00 1.60e-37 REF NP_001073003 "cytoplasmic polyadenylation element-binding protein 1 isoform 3 [Homo sapiens]" 96.92 486 100.00 100.00 1.60e-37 REF NP_001099746 "cytoplasmic polyadenylation element-binding protein 1 [Rattus norvegicus]" 90.77 561 98.31 98.31 7.47e-34 REF NP_001126432 "cytoplasmic polyadenylation element-binding protein 1 [Pongo abelii]" 96.92 486 100.00 100.00 1.54e-37 SP P0C279 "RecName: Full=Cytoplasmic polyadenylation element-binding protein 1; Short=CPE-BP1; Short=CPE-binding protein 1; Short=CPEB; Sh" 90.77 561 98.31 98.31 7.47e-34 SP P70166 "RecName: Full=Cytoplasmic polyadenylation element-binding protein 1; Short=CPE-BP1; Short=CPE-binding protein 1; Short=mCPEB; S" 90.77 561 98.31 98.31 7.47e-34 SP Q5R733 "RecName: Full=Cytoplasmic polyadenylation element-binding protein 1; Short=CPE-BP1; Short=CPE-binding protein 1; Short=CPEB-1" 96.92 486 100.00 100.00 1.54e-37 SP Q9BZB8 "RecName: Full=Cytoplasmic polyadenylation element-binding protein 1; Short=CPE-BP1; Short=CPE-binding protein 1; Short=h-CPEB; " 96.92 566 100.00 100.00 2.06e-37 TPG DAA17635 "TPA: cytoplasmic polyadenylation element binding protein 1-like [Bos taurus]" 96.92 486 98.41 100.00 4.22e-37 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 '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 _Gene_mnemonic _Details $CPEB1-ZZ_G-P-504-566 Humans 9606 Eukaryota Metazoa Homo sapiens CPEB1 'human adult brain cDNA clone #BC035348' 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 _Details $CPEB1-ZZ_G-P-504-566 'recombinant technology' . Escherichia coli Rosetta2 pMal 'pMal MBP fusion with HRV 3C protease site' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_ZZ-504 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CPEB1-ZZ_G-P-504-566 0.3 mM '[U-100% 13C; U-100% 15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_ZZ-498 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CPEB1-ZZ_G-P-504-566 0.3 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'potassium chloride' 200 mM 'natural abundance' DTT 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 10 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.5 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TALOS_plus _Saveframe_category software _Name TALOS_plus _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Delaglio, Cornilescu and Bax' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 8.0.3 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details SIUC save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 600 _Details 'Washington University, Dept of Chemistry' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $ZZ-504 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $ZZ-498 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $ZZ-504 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $ZZ-498 save_ save_2D_1H-13C_ct-HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C ct-HSQC aliphatic' _Sample_label $ZZ-504 save_ save_2D_1H-13C_ct-HSQC_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C ct-HSQC aliphatic' _Sample_label $ZZ-498 save_ save_2D_1H-13C_HMQC_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC aromatic' _Sample_label $ZZ-504 save_ save_2D_1H-13C_HMQC_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC aromatic' _Sample_label $ZZ-498 save_ save_2D_1H-15N_HMQC_2JNH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HMQC 2JNH' _Sample_label $ZZ-498 save_ save_2D_(HB)CB(CGCD)HD_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $ZZ-504 save_ save_3D_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $ZZ-504 save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $ZZ-498 save_ save_3D_HNCA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $ZZ-504 save_ save_3D_HNCA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $ZZ-498 save_ save_3D_HNCACB_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $ZZ-504 save_ save_3D_CBCA(CO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $ZZ-504 save_ save_3D_CBCA(CO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $ZZ-498 save_ save_3D_HCCH-COSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $ZZ-504 save_ save_3D_HCCH-COSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $ZZ-498 save_ save_3D_1H-15N/13C_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N/13C NOESY' _Sample_label $ZZ-504 save_ save_3D_1H-15N/13C_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N/13C NOESY' _Sample_label $ZZ-498 save_ save_3D_HCCH-TOCSY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $ZZ-504 save_ save_3D_C(CO)NH_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $ZZ-504 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' 200 . mM pH 7.0 . pH pressure 1 . atm temperature 273 . 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 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C ct-HSQC aliphatic' '2D 1H-13C HMQC aromatic' '2D 1H-15N HMQC 2JNH' '3D HNCO' stop_ loop_ _Sample_label $ZZ-504 $ZZ-498 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CPEB1-ZZ_G-P-504-566 _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 1 502 1 GLY HA2 H 3.9855 0.008 2 2 502 1 GLY HA3 H 3.9855 0.008 2 3 502 1 GLY CA C 43.5129 0.08 1 4 503 2 PRO HA H 4.5328 0.008 1 5 503 2 PRO HB2 H 2.3229 0.008 2 6 503 2 PRO HB3 H 1.9433 0.008 2 7 503 2 PRO HG2 H 2.0237 0.008 2 8 503 2 PRO HG3 H 2.0237 0.008 2 9 503 2 PRO HD2 H 3.5881 0.008 2 10 503 2 PRO HD3 H 3.5881 0.008 2 11 503 2 PRO C C 176.7773 0.08 1 12 503 2 PRO CA C 62.9618 0.08 1 13 503 2 PRO CB C 32.4029 0.08 1 14 503 2 PRO CG C 27.0937 0.08 1 15 503 2 PRO CD C 49.6986 0.08 1 16 504 3 VAL H H 8.2896 0.008 1 17 504 3 VAL HA H 4.1020 0.008 1 18 504 3 VAL HB H 2.0403 0.008 1 19 504 3 VAL HG1 H 0.9746 0.008 1 20 504 3 VAL HG2 H 0.9362 0.008 1 21 504 3 VAL C C 175.8869 0.08 1 22 504 3 VAL CA C 62.4835 0.08 1 23 504 3 VAL CB C 32.8644 0.08 1 24 504 3 VAL CG1 C 20.9128 0.08 2 25 504 3 VAL CG2 C 21.2366 0.08 2 26 504 3 VAL N N 120.7335 0.3 1 27 505 4 GLN H H 8.4503 0.008 1 28 505 4 GLN HA H 4.4299 0.008 1 29 505 4 GLN HB2 H 2.0610 0.008 2 30 505 4 GLN HB3 H 1.9731 0.008 2 31 505 4 GLN HG2 H 2.3412 0.008 2 32 505 4 GLN HG3 H 2.3412 0.008 2 33 505 4 GLN HE21 H 7.5506 0.008 2 34 505 4 GLN HE22 H 6.8861 0.008 2 35 505 4 GLN C C 175.2066 0.08 1 36 505 4 GLN CA C 55.4759 0.08 1 37 505 4 GLN CB C 29.9180 0.08 1 38 505 4 GLN CG C 33.8764 0.08 1 39 505 4 GLN CD C 180.2809 0.08 1 40 505 4 GLN N N 125.0689 0.3 1 41 505 4 GLN NE2 N 112.5973 0.3 1 42 506 5 ILE H H 8.2586 0.008 1 43 506 5 ILE HA H 4.3034 0.008 1 44 506 5 ILE HB H 1.8335 0.008 1 45 506 5 ILE HG12 H 1.4546 0.008 2 46 506 5 ILE HG13 H 1.2039 0.008 2 47 506 5 ILE HG2 H 0.8561 0.008 1 48 506 5 ILE HD1 H 0.8219 0.008 1 49 506 5 ILE C C 175.6074 0.08 1 50 506 5 ILE CA C 60.3459 0.08 1 51 506 5 ILE CB C 39.0458 0.08 1 52 506 5 ILE CG1 C 27.3258 0.08 1 53 506 5 ILE CG2 C 17.5484 0.08 1 54 506 5 ILE CD1 C 12.7992 0.08 1 55 506 5 ILE N N 123.1205 0.3 1 56 507 6 ASP H H 8.4194 0.008 1 57 507 6 ASP HA H 4.9092 0.008 1 58 507 6 ASP HB2 H 2.7417 0.008 2 59 507 6 ASP HB3 H 2.5287 0.008 2 60 507 6 ASP CA C 51.9293 0.08 1 61 507 6 ASP CB C 41.7116 0.08 1 62 507 6 ASP N N 126.2582 0.3 1 63 508 7 PRO HA H 4.3043 0.008 1 64 508 7 PRO HB2 H 2.0530 0.008 2 65 508 7 PRO HB3 H 1.5474 0.008 2 66 508 7 PRO HG2 H 1.8527 0.008 2 67 508 7 PRO HG3 H 1.6238 0.008 2 68 508 7 PRO HD2 H 3.8273 0.008 2 69 508 7 PRO HD3 H 3.7185 0.008 2 70 508 7 PRO C C 176.5392 0.08 1 71 508 7 PRO CA C 63.2710 0.08 1 72 508 7 PRO CB C 32.1174 0.08 1 73 508 7 PRO CG C 26.8027 0.08 1 74 508 7 PRO CD C 50.7779 0.08 1 75 509 8 TYR H H 8.2177 0.008 1 76 509 8 TYR HA H 4.4860 0.008 1 77 509 8 TYR HB2 H 3.0867 0.008 2 78 509 8 TYR HB3 H 2.8802 0.008 2 79 509 8 TYR HD1 H 7.1112 0.008 3 80 509 8 TYR HE1 H 6.8026 0.008 3 81 509 8 TYR C C 175.8139 0.5 1 82 509 8 TYR CA C 57.9447 0.5 1 83 509 8 TYR CB C 37.7230 0.5 1 84 509 8 TYR CD1 C 133.0883 0.5 1 85 509 8 TYR CE1 C 118.2298 0.5 1 86 509 8 TYR N N 119.2783 0.3 1 87 510 9 LEU H H 7.6547 0.008 1 88 510 9 LEU HA H 4.2537 0.008 1 89 510 9 LEU HB2 H 1.5820 0.008 2 90 510 9 LEU HB3 H 1.5072 0.008 2 91 510 9 LEU HG H 1.5669 0.008 1 92 510 9 LEU HD1 H 0.8565 0.008 1 93 510 9 LEU HD2 H 0.6703 0.008 1 94 510 9 LEU C C 176.6886 0.08 1 95 510 9 LEU CA C 54.9340 0.08 1 96 510 9 LEU CB C 42.6466 0.08 1 97 510 9 LEU CG C 26.6300 0.08 1 98 510 9 LEU CD1 C 25.3772 0.08 2 99 510 9 LEU CD2 C 23.1935 0.08 2 100 510 9 LEU N N 122.8272 0.3 1 101 511 10 GLU H H 8.2230 0.008 1 102 511 10 GLU HA H 4.2344 0.008 1 103 511 10 GLU HB2 H 1.9619 0.008 2 104 511 10 GLU HB3 H 1.8191 0.008 2 105 511 10 GLU HG2 H 2.1939 0.008 2 106 511 10 GLU HG3 H 2.1939 0.008 2 107 511 10 GLU CA C 55.9117 0.08 1 108 511 10 GLU CB C 31.3976 0.08 1 109 511 10 GLU CG C 36.1984 0.08 1 110 511 10 GLU N N 120.1100 0.3 1 111 512 11 ASP H H 8.2582 0.008 1 112 512 11 ASP HA H 4.4385 0.008 1 113 512 11 ASP HB2 H 2.5709 0.008 2 114 512 11 ASP HB3 H 2.5162 0.008 2 115 512 11 ASP C C 175.7422 0.08 1 116 512 11 ASP CA C 54.4054 0.08 1 117 512 11 ASP CB C 40.9765 0.08 1 118 512 11 ASP N N 120.4295 0.3 1 119 513 12 SER H H 8.0040 0.008 1 120 513 12 SER HA H 4.2819 0.008 1 121 513 12 SER HB2 H 3.0676 0.008 2 122 513 12 SER HB3 H 3.0207 0.008 2 123 513 12 SER C C 174.6281 0.08 1 124 513 12 SER CA C 57.7827 0.08 1 125 513 12 SER CB C 64.4812 0.08 1 126 513 12 SER N N 116.7119 0.3 1 127 514 13 LEU H H 8.2481 0.008 1 128 514 13 LEU HA H 4.3600 0.008 1 129 514 13 LEU HB2 H 1.6638 0.008 2 130 514 13 LEU HB3 H 1.2128 0.008 2 131 514 13 LEU HG H 1.6100 0.008 1 132 514 13 LEU HD1 H 0.7693 0.008 1 133 514 13 LEU HD2 H 0.5867 0.008 1 134 514 13 LEU C C 176.4215 0.08 1 135 514 13 LEU CA C 54.8956 0.08 1 136 514 13 LEU CB C 43.7107 0.08 1 137 514 13 LEU CG C 26.9000 0.08 1 138 514 13 LEU CD1 C 25.1148 0.08 2 139 514 13 LEU CD2 C 22.7734 0.08 2 140 514 13 LEU N N 124.2911 0.3 1 141 515 14 CYS H H 8.4175 0.008 1 142 515 14 CYS HA H 3.8178 0.008 1 143 515 14 CYS HB2 H 3.4604 0.008 2 144 515 14 CYS HB3 H 2.8368 0.008 2 145 515 14 CYS C C 177.4176 0.08 1 146 515 14 CYS CA C 60.5417 0.08 1 147 515 14 CYS CB C 31.8594 0.08 1 148 515 14 CYS N N 121.8018 0.3 1 149 516 15 HIS H H 9.1488 0.008 1 150 516 15 HIS HA H 4.4971 0.008 1 151 516 15 HIS HB2 H 3.2500 0.008 2 152 516 15 HIS HB3 H 3.1000 0.008 2 153 516 15 HIS HD2 H 7.0955 0.008 1 154 516 15 HIS HE1 H 7.7661 0.008 1 155 516 15 HIS C C 175.8449 0.08 1 156 516 15 HIS CA C 58.6719 0.08 1 157 516 15 HIS CB C 31.9100 0.08 1 158 516 15 HIS CD2 C 120.3116 0.5 1 159 516 15 HIS CE1 C 138.6110 0.5 1 160 516 15 HIS N N 129.6714 0.3 1 161 516 15 HIS ND1 N 223.2412 0.4 1 162 516 15 HIS NE2 N 184.2948 0.4 1 163 517 16 ILE H H 9.3474 0.008 1 164 517 16 ILE HA H 4.1704 0.008 1 165 517 16 ILE HB H 2.9220 0.008 1 166 517 16 ILE HG12 H 1.5693 0.008 2 167 517 16 ILE HG13 H 1.5693 0.008 2 168 517 16 ILE HG2 H 0.9062 0.008 1 169 517 16 ILE HD1 H 0.8407 0.008 1 170 517 16 ILE C C 177.4484 0.08 1 171 517 16 ILE CA C 61.9000 0.08 1 172 517 16 ILE CB C 35.2560 0.08 1 173 517 16 ILE CG1 C 28.4749 0.08 1 174 517 16 ILE CG2 C 18.2719 0.08 1 175 517 16 ILE CD1 C 9.8824 0.08 1 176 517 16 ILE N N 121.7662 0.3 1 177 518 17 CYS H H 8.5637 0.008 1 178 518 17 CYS HA H 4.7721 0.008 1 179 518 17 CYS HB2 H 3.2139 0.008 2 180 518 17 CYS HB3 H 2.8107 0.008 2 181 518 17 CYS C C 176.8826 0.08 1 182 518 17 CYS CA C 59.3092 0.08 1 183 518 17 CYS CB C 31.9941 0.08 1 184 518 17 CYS N N 118.7737 0.3 1 185 519 18 SER H H 7.6186 0.008 1 186 519 18 SER HA H 4.4028 0.008 1 187 519 18 SER HB2 H 4.0949 0.008 2 188 519 18 SER HB3 H 3.9684 0.008 2 189 519 18 SER C C 174.2580 0.08 1 190 519 18 SER CA C 60.2364 0.08 1 191 519 18 SER CB C 62.7268 0.08 1 192 519 18 SER N N 116.3618 0.3 1 193 520 19 SER H H 8.3283 0.008 1 194 520 19 SER HA H 4.8318 0.008 1 195 520 19 SER HB2 H 4.0076 0.008 2 196 520 19 SER HB3 H 3.9205 0.008 2 197 520 19 SER C C 172.9526 0.08 1 198 520 19 SER CA C 58.8492 0.08 1 199 520 19 SER CB C 65.7011 0.08 1 200 520 19 SER N N 113.5060 0.3 1 201 521 20 GLN H H 7.4164 0.008 1 202 521 20 GLN HA H 4.9319 0.008 1 203 521 20 GLN HB2 H 2.3700 0.008 2 204 521 20 GLN HB3 H 1.9250 0.008 2 205 521 20 GLN HG2 H 2.5566 0.008 2 206 521 20 GLN HG3 H 2.4724 0.008 2 207 521 20 GLN HE21 H 7.8156 0.008 2 208 521 20 GLN HE22 H 6.9869 0.008 2 209 521 20 GLN CA C 52.8453 0.08 1 210 521 20 GLN CB C 30.6058 0.08 1 211 521 20 GLN CG C 33.2984 0.08 1 212 521 20 GLN CD C 180.7422 0.08 1 213 521 20 GLN N N 118.6521 0.3 1 214 521 20 GLN NE2 N 114.1771 0.3 1 215 522 21 PRO HA H 4.4145 0.008 1 216 522 21 PRO HB2 H 2.4078 0.008 2 217 522 21 PRO HB3 H 1.7724 0.008 2 218 522 21 PRO HG2 H 2.1637 0.008 2 219 522 21 PRO HG3 H 1.9743 0.008 2 220 522 21 PRO HD2 H 3.8974 0.008 2 221 522 21 PRO HD3 H 3.7200 0.008 2 222 522 21 PRO C C 175.0864 0.08 1 223 522 21 PRO CA C 63.7817 0.08 1 224 522 21 PRO CB C 32.5356 0.08 1 225 522 21 PRO CG C 27.9408 0.08 1 226 522 21 PRO CD C 50.8677 0.08 1 227 523 22 GLY H H 8.9093 0.008 1 228 523 22 GLY HA2 H 4.8200 0.008 2 229 523 22 GLY HA3 H 2.7924 0.008 2 230 523 22 GLY CA C 46.0948 0.08 1 231 523 22 GLY N N 110.2167 0.3 1 232 524 23 PRO HA H 4.4565 0.008 1 233 524 23 PRO HB2 H 2.1645 0.008 2 234 524 23 PRO HB3 H 1.3191 0.008 2 235 524 23 PRO HG2 H 1.7356 0.008 2 236 524 23 PRO HG3 H 1.3497 0.008 2 237 524 23 PRO HD2 H 3.8628 0.008 2 238 524 23 PRO HD3 H 3.5740 0.008 2 239 524 23 PRO C C 176.0401 0.08 1 240 524 23 PRO CA C 63.1146 0.08 1 241 524 23 PRO CB C 32.8300 0.08 1 242 524 23 PRO CG C 26.5128 0.08 1 243 524 23 PRO CD C 51.2732 0.08 1 244 525 24 PHE H H 8.1479 0.008 1 245 525 24 PHE HA H 5.0392 0.008 1 246 525 24 PHE HB2 H 3.5400 0.008 2 247 525 24 PHE HB3 H 2.5977 0.008 2 248 525 24 PHE HD2 H 6.9853 0.008 3 249 525 24 PHE HE2 H 7.2819 0.008 3 250 525 24 PHE HZ H 6.9824 0.008 1 251 525 24 PHE C C 174.4366 0.08 1 252 525 24 PHE CA C 56.0800 0.08 1 253 525 24 PHE CB C 39.7800 0.08 1 254 525 24 PHE CD2 C 130.5049 0.5 1 255 525 24 PHE CE2 C 129.5035 0.5 1 256 525 24 PHE CZ C 131.1656 0.5 1 257 525 24 PHE N N 116.2226 0.3 1 258 526 25 PHE H H 9.5224 0.008 1 259 526 25 PHE HA H 5.1018 0.008 1 260 526 25 PHE HB2 H 2.7830 0.008 2 261 526 25 PHE HB3 H 2.7830 0.008 2 262 526 25 PHE HD1 H 5.7905 0.008 3 263 526 25 PHE HE1 H 6.3744 0.008 3 264 526 25 PHE HZ H 5.4172 0.008 1 265 526 25 PHE C C 175.2215 0.08 1 266 526 25 PHE CA C 56.8647 0.08 1 267 526 25 PHE CB C 41.6607 0.08 1 268 526 25 PHE CD1 C 131.1583 0.5 1 269 526 25 PHE CE1 C 129.8601 0.5 1 270 526 25 PHE CZ C 128.5164 0.5 1 271 526 25 PHE N N 125.8605 0.3 1 272 527 26 CYS H H 7.7227 0.008 1 273 527 26 CYS HA H 4.9309 0.008 1 274 527 26 CYS HB2 H 3.1737 0.008 2 275 527 26 CYS HB3 H 3.0197 0.008 2 276 527 26 CYS C C 174.0523 0.08 1 277 527 26 CYS CA C 58.2674 0.08 1 278 527 26 CYS CB C 31.0754 0.08 1 279 527 26 CYS N N 128.6630 0.3 1 280 528 27 ARG H H 8.8656 0.008 1 281 528 27 ARG HA H 4.1477 0.008 1 282 528 27 ARG HB2 H 2.1052 0.008 2 283 528 27 ARG HB3 H 1.8983 0.008 2 284 528 27 ARG HG2 H 2.0853 0.008 2 285 528 27 ARG HG3 H 1.7682 0.008 2 286 528 27 ARG HD2 H 3.3076 0.008 2 287 528 27 ARG HD3 H 3.3076 0.008 2 288 528 27 ARG C C 175.4057 0.08 1 289 528 27 ARG CA C 55.9712 0.08 1 290 528 27 ARG CB C 31.1647 0.08 1 291 528 27 ARG CG C 27.0981 0.08 1 292 528 27 ARG CD C 44.1514 0.08 1 293 528 27 ARG N N 125.3543 0.3 1 294 529 28 ASP H H 8.1976 0.008 1 295 529 28 ASP HA H 4.2031 0.008 1 296 529 28 ASP HB2 H 1.9885 0.008 2 297 529 28 ASP HB3 H 1.5259 0.008 2 298 529 28 ASP C C 178.1045 0.08 1 299 529 28 ASP CA C 56.2881 0.08 1 300 529 28 ASP CB C 43.5744 0.08 1 301 529 28 ASP N N 124.0012 0.3 1 302 530 29 GLN H H 8.7462 0.008 1 303 530 29 GLN HA H 3.8943 0.008 1 304 530 29 GLN HB2 H 2.1089 0.008 2 305 530 29 GLN HB3 H 2.0576 0.008 2 306 530 29 GLN HG2 H 2.3792 0.008 2 307 530 29 GLN HG3 H 2.3792 0.008 2 308 530 29 GLN HE21 H 7.5150 0.008 2 309 530 29 GLN HE22 H 6.6967 0.008 2 310 530 29 GLN C C 177.4713 0.08 1 311 530 29 GLN CA C 59.1588 0.08 1 312 530 29 GLN CB C 28.7308 0.08 1 313 530 29 GLN CG C 33.7682 0.08 1 314 530 29 GLN CD C 180.1019 0.08 1 315 530 29 GLN N N 125.3722 0.3 1 316 530 29 GLN NE2 N 112.2291 0.3 1 317 531 30 VAL H H 8.6587 0.008 1 318 531 30 VAL HA H 4.2821 0.008 1 319 531 30 VAL HB H 2.4026 0.008 1 320 531 30 VAL HG1 H 1.2093 0.008 1 321 531 30 VAL HG2 H 1.0565 0.008 1 322 531 30 VAL C C 176.2950 0.08 1 323 531 30 VAL CA C 63.3239 0.08 1 324 531 30 VAL CB C 31.4567 0.08 1 325 531 30 VAL CG1 C 20.5869 0.08 2 326 531 30 VAL CG2 C 21.4519 0.08 2 327 531 30 VAL N N 113.1368 0.3 1 328 532 31 CYS H H 8.0225 0.008 1 329 532 31 CYS HA H 4.5682 0.008 1 330 532 31 CYS HB2 H 3.4273 0.008 2 331 532 31 CYS HB3 H 3.1544 0.008 2 332 532 31 CYS C C 172.9939 0.08 1 333 532 31 CYS CA C 60.4367 0.08 1 334 532 31 CYS CB C 31.8558 0.08 1 335 532 31 CYS N N 121.0340 0.3 1 336 533 32 PHE H H 7.9285 0.008 1 337 533 32 PHE HA H 4.1969 0.008 1 338 533 32 PHE HB2 H 3.7049 0.008 2 339 533 32 PHE HB3 H 2.6019 0.008 2 340 533 32 PHE HD2 H 7.3358 0.008 3 341 533 32 PHE HE2 H 7.4647 0.008 3 342 533 32 PHE C C 174.8303 0.08 1 343 533 32 PHE CA C 59.7544 0.08 1 344 533 32 PHE CB C 38.2598 0.08 1 345 533 32 PHE CD2 C 132.3386 0.5 1 346 533 32 PHE CE2 C 131.2132 0.5 1 347 533 32 PHE N N 129.3891 0.3 1 348 534 33 LYS H H 6.4304 0.008 1 349 534 33 LYS HA H 4.4662 0.008 1 350 534 33 LYS HB2 H 1.5555 0.008 2 351 534 33 LYS HB3 H 1.1050 0.008 2 352 534 33 LYS HG2 H 1.1486 0.008 2 353 534 33 LYS HG3 H 1.1486 0.008 2 354 534 33 LYS HD2 H 1.3388 0.008 2 355 534 33 LYS HD3 H 1.3388 0.008 2 356 534 33 LYS HE2 H 2.9216 0.008 2 357 534 33 LYS HE3 H 2.9216 0.008 2 358 534 33 LYS C C 173.0547 0.08 1 359 534 33 LYS CA C 54.0681 0.08 1 360 534 33 LYS CB C 37.7996 0.08 1 361 534 33 LYS CG C 24.5174 0.08 1 362 534 33 LYS CD C 29.2600 0.08 1 363 534 33 LYS CE C 42.2562 0.08 1 364 534 33 LYS N N 113.6763 0.3 1 365 535 34 TYR H H 7.1454 0.008 1 366 535 34 TYR HA H 5.1655 0.008 1 367 535 34 TYR HB2 H 3.3457 0.008 1 368 535 34 TYR HB3 H 2.3675 0.008 1 369 535 34 TYR HD1 H 7.2054 0.008 3 370 535 34 TYR HE1 H 6.7181 0.008 3 371 535 34 TYR C C 175.8880 0.08 1 372 535 34 TYR CA C 58.5934 0.08 1 373 535 34 TYR CB C 40.0200 0.08 1 374 535 34 TYR CD1 C 133.7124 0.5 1 375 535 34 TYR CE1 C 118.6852 0.5 1 376 535 34 TYR N N 117.6857 0.3 1 377 536 35 PHE H H 9.6077 0.008 1 378 536 35 PHE HA H 6.3987 0.008 1 379 536 35 PHE HB2 H 3.9504 0.008 2 380 536 35 PHE HB3 H 3.5162 0.008 2 381 536 35 PHE HD2 H 7.5215 0.008 3 382 536 35 PHE HE2 H 7.0655 0.008 3 383 536 35 PHE HZ H 7.1160 0.008 1 384 536 35 PHE C C 177.1275 0.08 1 385 536 35 PHE CA C 57.0563 0.08 1 386 536 35 PHE CB C 45.2173 0.08 1 387 536 35 PHE CD2 C 133.3363 0.5 1 388 536 35 PHE CE2 C 130.8285 0.5 1 389 536 35 PHE CZ C 128.4825 0.5 1 390 536 35 PHE N N 117.4970 0.3 1 391 537 36 CYS H H 9.7765 0.008 1 392 537 36 CYS HA H 5.4989 0.008 1 393 537 36 CYS HB2 H 3.6148 0.008 2 394 537 36 CYS HB3 H 3.3458 0.008 2 395 537 36 CYS C C 176.1283 0.08 1 396 537 36 CYS CA C 58.0967 0.08 1 397 537 36 CYS CB C 32.3065 0.08 1 398 537 36 CYS N N 119.6238 0.3 1 399 538 37 ARG H H 9.3748 0.008 1 400 538 37 ARG HA H 3.7906 0.008 1 401 538 37 ARG HB2 H 2.0673 0.008 2 402 538 37 ARG HB3 H 2.0673 0.008 2 403 538 37 ARG HG2 H 1.6442 0.008 2 404 538 37 ARG HG3 H 1.6442 0.008 2 405 538 37 ARG HD2 H 3.2467 0.008 2 406 538 37 ARG HD3 H 3.2467 0.008 2 407 538 37 ARG C C 178.4034 0.08 1 408 538 37 ARG CA C 60.9372 0.08 1 409 538 37 ARG CB C 30.3923 0.08 1 410 538 37 ARG CG C 27.3437 0.08 1 411 538 37 ARG CD C 43.3099 0.08 1 412 538 37 ARG N N 120.5726 0.3 1 413 539 38 SER H H 8.5489 0.008 1 414 539 38 SER HA H 4.4907 0.008 1 415 539 38 SER HB2 H 4.1470 0.008 2 416 539 38 SER HB3 H 4.1470 0.008 2 417 539 38 SER C C 178.6097 0.08 1 418 539 38 SER CA C 62.1589 0.08 1 419 539 38 SER CB C 62.9341 0.08 1 420 539 38 SER N N 114.5619 0.3 1 421 540 39 CYS H H 9.5338 0.008 1 422 540 39 CYS HA H 4.4543 0.008 1 423 540 39 CYS HB2 H 3.5296 0.008 2 424 540 39 CYS HB3 H 3.2944 0.008 2 425 540 39 CYS C C 178.5463 0.08 1 426 540 39 CYS CA C 65.0242 0.08 1 427 540 39 CYS CB C 30.7475 0.08 1 428 540 39 CYS N N 126.9896 0.3 1 429 541 40 TRP H H 9.6323 0.008 1 430 541 40 TRP HA H 3.3193 0.008 1 431 541 40 TRP HB2 H 3.4785 0.008 2 432 541 40 TRP HB3 H 3.3076 0.008 2 433 541 40 TRP HD1 H 6.3944 0.008 1 434 541 40 TRP HE1 H 10.3925 0.008 1 435 541 40 TRP HE3 H 7.2981 0.008 1 436 541 40 TRP HZ2 H 6.3324 0.008 1 437 541 40 TRP HZ3 H 6.6883 0.008 1 438 541 40 TRP HH2 H 6.6631 0.008 1 439 541 40 TRP C C 179.6707 0.08 1 440 541 40 TRP CA C 62.7833 0.08 1 441 541 40 TRP CB C 27.7471 0.08 1 442 541 40 TRP CD1 C 127.1650 0.5 1 443 541 40 TRP CE3 C 118.6360 0.5 1 444 541 40 TRP CZ2 C 113.2232 0.5 1 445 541 40 TRP CZ3 C 121.0820 0.5 1 446 541 40 TRP CH2 C 124.3790 0.5 1 447 541 40 TRP N N 121.0367 0.3 1 448 541 40 TRP NE1 N 132.0997 0.4 1 449 542 41 HIS H H 8.0735 0.008 1 450 542 41 HIS HA H 4.3305 0.008 1 451 542 41 HIS HB2 H 3.3614 0.008 2 452 542 41 HIS HB3 H 3.3382 0.008 2 453 542 41 HIS HD2 H 7.2741 0.008 1 454 542 41 HIS HE1 H 7.9880 0.008 1 455 542 41 HIS C C 177.2912 0.08 1 456 542 41 HIS CA C 59.9087 0.08 1 457 542 41 HIS CB C 30.5938 0.08 1 458 542 41 HIS CD2 C 120.0432 0.5 1 459 542 41 HIS CE1 C 138.7623 0.5 1 460 542 41 HIS N N 119.2506 0.3 1 461 542 41 HIS ND1 N 240.1526 0.4 1 462 542 41 HIS NE2 N 176.9073 0.4 1 463 543 42 TRP H H 8.1997 0.008 1 464 543 42 TRP HA H 4.2309 0.008 1 465 543 42 TRP HB2 H 3.4633 0.008 2 466 543 42 TRP HB3 H 3.4391 0.008 2 467 543 42 TRP HD1 H 7.2954 0.008 1 468 543 42 TRP HE1 H 10.1390 0.008 1 469 543 42 TRP HE3 H 7.6660 0.008 1 470 543 42 TRP HZ2 H 7.4868 0.008 1 471 543 42 TRP HZ3 H 7.1012 0.008 1 472 543 42 TRP HH2 H 7.2274 0.008 1 473 543 42 TRP C C 178.2558 0.08 1 474 543 42 TRP CA C 60.9590 0.08 1 475 543 42 TRP CB C 28.5933 0.08 1 476 543 42 TRP CD1 C 127.5691 0.5 1 477 543 42 TRP CE3 C 120.1712 0.5 1 478 543 42 TRP CZ2 C 114.8442 0.5 1 479 543 42 TRP CZ3 C 121.7463 0.5 1 480 543 42 TRP CH2 C 124.2932 0.5 1 481 543 42 TRP N N 121.2118 0.3 1 482 543 42 TRP NE1 N 130.3442 0.4 1 483 544 43 ARG H H 8.1943 0.008 1 484 544 43 ARG HA H 3.1992 0.008 1 485 544 43 ARG HB2 H 1.6371 0.008 2 486 544 43 ARG HB3 H 1.0248 0.008 2 487 544 43 ARG HG2 H 0.9059 0.008 2 488 544 43 ARG HG3 H 0.0742 0.008 2 489 544 43 ARG HD2 H 2.9178 0.008 2 490 544 43 ARG HD3 H 2.7188 0.008 2 491 544 43 ARG C C 176.0930 0.08 1 492 544 43 ARG CA C 57.1486 0.08 1 493 544 43 ARG CB C 29.9425 0.08 1 494 544 43 ARG CG C 24.8749 0.08 1 495 544 43 ARG CD C 42.6173 0.08 1 496 544 43 ARG N N 118.0442 0.3 1 497 545 44 HIS H H 7.4105 0.008 1 498 545 44 HIS HA H 3.7815 0.008 1 499 545 44 HIS HB2 H 3.2985 0.008 2 500 545 44 HIS HB3 H 2.1441 0.008 2 501 545 44 HIS HD1 H 8.8447 0.008 1 502 545 44 HIS HD2 H 6.7752 0.008 1 503 545 44 HIS HE1 H 7.7347 0.008 1 504 545 44 HIS C C 173.2471 0.08 1 505 545 44 HIS CA C 58.8483 0.08 1 506 545 44 HIS CB C 25.3136 0.08 1 507 545 44 HIS CD2 C 125.9995 0.5 1 508 545 44 HIS CE1 C 139.7806 0.5 1 509 545 44 HIS N N 109.0488 0.3 1 510 545 44 HIS ND1 N 168.9887 0.4 1 511 545 44 HIS NE2 N 217.5811 0.4 1 512 546 45 SER H H 6.9481 0.008 1 513 546 45 SER HA H 4.3356 0.008 1 514 546 45 SER HB2 H 3.7971 0.008 2 515 546 45 SER HB3 H 3.7971 0.008 2 516 546 45 SER C C 174.7142 0.08 1 517 546 45 SER CA C 59.0418 0.08 1 518 546 45 SER CB C 63.4641 0.08 1 519 546 45 SER N N 112.3533 0.3 1 520 547 46 MET H H 6.8208 0.008 1 521 547 46 MET HA H 4.1880 0.008 1 522 547 46 MET HB2 H 1.8088 0.008 2 523 547 46 MET HB3 H 1.8088 0.008 2 524 547 46 MET HG2 H 2.4252 0.008 2 525 547 46 MET HG3 H 2.2917 0.008 2 526 547 46 MET HE H 1.7209 0.008 1 527 547 46 MET C C 175.4211 0.08 1 528 547 46 MET CA C 55.5042 0.08 1 529 547 46 MET CB C 33.3184 0.08 1 530 547 46 MET CG C 32.2266 0.08 1 531 547 46 MET N N 121.3664 0.3 1 532 548 47 GLU H H 8.5151 0.008 1 533 548 47 GLU HA H 3.8070 0.008 1 534 548 47 GLU HB2 H 1.9953 0.008 2 535 548 47 GLU HB3 H 1.9214 0.008 2 536 548 47 GLU HG2 H 2.2756 0.008 2 537 548 47 GLU HG3 H 2.2756 0.008 2 538 548 47 GLU C C 176.9177 0.08 1 539 548 47 GLU CA C 58.7463 0.08 1 540 548 47 GLU CB C 29.5047 0.08 1 541 548 47 GLU CG C 35.8726 0.08 1 542 548 47 GLU N N 122.8982 0.3 1 543 549 48 GLY H H 8.9498 0.008 1 544 549 48 GLY HA2 H 4.2679 0.008 2 545 549 48 GLY HA3 H 3.8243 0.008 2 546 549 48 GLY C C 174.6455 0.08 1 547 549 48 GLY CA C 45.4115 0.08 1 548 549 48 GLY N N 112.8979 0.3 1 549 550 49 LEU H H 7.7022 0.008 1 550 550 49 LEU HA H 3.9276 0.008 1 551 550 49 LEU HB2 H 1.2180 0.008 2 552 550 49 LEU HB3 H 0.8858 0.008 2 553 550 49 LEU HG H 1.1226 0.008 1 554 550 49 LEU HD1 H 0.4596 0.008 1 555 550 49 LEU HD2 H 0.4542 0.008 1 556 550 49 LEU C C 177.0300 0.08 1 557 550 49 LEU CA C 54.2909 0.08 1 558 550 49 LEU CB C 42.9680 0.08 1 559 550 49 LEU CG C 27.5119 0.08 1 560 550 49 LEU CD1 C 24.6732 0.08 2 561 550 49 LEU CD2 C 25.4162 0.08 2 562 550 49 LEU N N 118.1638 0.3 1 563 551 50 ARG H H 7.2986 0.008 1 564 551 50 ARG HA H 4.4046 0.008 1 565 551 50 ARG HB2 H 1.9279 0.008 2 566 551 50 ARG HB3 H 1.7916 0.008 2 567 551 50 ARG HG2 H 1.6894 0.008 2 568 551 50 ARG HG3 H 1.6894 0.008 2 569 551 50 ARG HD2 H 3.1623 0.008 2 570 551 50 ARG HD3 H 3.1623 0.008 2 571 551 50 ARG C C 177.2058 0.08 1 572 551 50 ARG CA C 58.4060 0.08 1 573 551 50 ARG CB C 30.3601 0.08 1 574 551 50 ARG CG C 27.7084 0.08 1 575 551 50 ARG CD C 43.7289 0.08 1 576 551 50 ARG N N 115.9144 0.3 1 577 552 51 HIS H H 8.4805 0.008 1 578 552 51 HIS HA H 4.6919 0.008 1 579 552 51 HIS HB2 H 3.3389 0.008 2 580 552 51 HIS HB3 H 2.9810 0.008 2 581 552 51 HIS HD2 H 7.1398 0.008 1 582 552 51 HIS HE1 H 8.0896 0.008 1 583 552 51 HIS C C 175.9589 0.08 1 584 552 51 HIS CA C 56.2226 0.08 1 585 552 51 HIS CB C 30.2281 0.08 1 586 552 51 HIS CD2 C 118.1093 0.5 1 587 552 51 HIS CE1 C 140.1783 0.5 1 588 552 51 HIS N N 113.7657 0.3 1 589 552 51 HIS ND1 N 242.4434 0.4 1 590 552 51 HIS NE2 N 169.9914 0.4 1 591 553 52 HIS H H 6.9542 0.008 1 592 553 52 HIS HA H 4.4586 0.008 1 593 553 52 HIS HB2 H 3.3706 0.008 2 594 553 52 HIS HB3 H 2.6965 0.008 2 595 553 52 HIS HD2 H 5.3679 0.008 1 596 553 52 HIS HE1 H 7.7290 0.008 1 597 553 52 HIS C C 174.8203 0.08 1 598 553 52 HIS CA C 55.5528 0.08 1 599 553 52 HIS CB C 31.3200 0.08 1 600 553 52 HIS CD2 C 116.5161 0.5 1 601 553 52 HIS CE1 C 139.8261 0.5 1 602 553 52 HIS N N 122.5020 0.3 1 603 553 52 HIS ND1 N 217.4398 0.4 1 604 553 52 HIS NE2 N 168.4932 0.4 1 605 554 53 SER H H 8.6678 0.008 1 606 554 53 SER HA H 5.1279 0.008 1 607 554 53 SER HB2 H 3.8561 0.008 2 608 554 53 SER HB3 H 3.7917 0.008 2 609 554 53 SER CA C 55.1986 0.08 1 610 554 53 SER CB C 64.8326 0.08 1 611 554 53 SER N N 117.5861 0.3 1 612 555 54 PRO HA H 4.2957 0.008 1 613 555 54 PRO HB2 H 1.1767 0.008 2 614 555 54 PRO HB3 H 0.1890 0.008 2 615 555 54 PRO HG2 H 1.4801 0.008 2 616 555 54 PRO HG3 H 0.6601 0.008 2 617 555 54 PRO HD2 H 3.5294 0.008 2 618 555 54 PRO HD3 H 3.1658 0.008 2 619 555 54 PRO C C 176.4475 0.08 1 620 555 54 PRO CA C 63.0292 0.08 1 621 555 54 PRO CB C 31.7786 0.08 1 622 555 54 PRO CG C 25.8094 0.08 1 623 555 54 PRO CD C 50.3782 0.08 1 624 556 55 LEU H H 8.8020 0.008 1 625 556 55 LEU HA H 4.7877 0.008 1 626 556 55 LEU HB2 H 1.8002 0.008 2 627 556 55 LEU HB3 H 1.8002 0.008 2 628 556 55 LEU HG H 1.7718 0.008 1 629 556 55 LEU HD1 H 1.0441 0.008 1 630 556 55 LEU HD2 H 0.9494 0.008 1 631 556 55 LEU C C 176.1756 0.08 1 632 556 55 LEU CA C 54.2474 0.08 1 633 556 55 LEU CB C 44.2369 0.08 1 634 556 55 LEU CG C 27.3233 0.08 1 635 556 55 LEU CD1 C 25.3311 0.08 2 636 556 55 LEU CD2 C 24.8433 0.08 2 637 556 55 LEU N N 123.4686 0.3 1 638 557 56 MET H H 8.6245 0.008 1 639 557 56 MET HA H 4.9832 0.008 1 640 557 56 MET HB2 H 2.0824 0.008 2 641 557 56 MET HB3 H 1.9400 0.008 2 642 557 56 MET HG2 H 2.4535 0.008 2 643 557 56 MET HG3 H 2.4535 0.008 2 644 557 56 MET HE H 1.8567 0.008 1 645 557 56 MET C C 175.9829 0.08 1 646 557 56 MET CA C 54.6405 0.08 1 647 557 56 MET CB C 34.1814 0.08 1 648 557 56 MET CG C 32.0453 0.08 1 649 557 56 MET CE C 16.9309 0.08 1 650 557 56 MET N N 122.3619 0.3 1 651 558 57 ARG H H 8.9013 0.008 1 652 558 57 ARG HA H 4.3023 0.008 1 653 558 57 ARG HB2 H 1.7863 0.008 2 654 558 57 ARG HB3 H 1.7863 0.008 2 655 558 57 ARG HG2 H 1.5873 0.008 2 656 558 57 ARG HG3 H 1.5873 0.008 2 657 558 57 ARG HD2 H 3.0249 0.008 2 658 558 57 ARG HD3 H 3.0249 0.008 2 659 558 57 ARG CA C 56.5453 0.08 1 660 558 57 ARG CB C 31.1388 0.08 1 661 558 57 ARG CG C 27.3165 0.08 1 662 558 57 ARG CD C 43.5041 0.08 1 663 558 57 ARG N N 123.4496 0.3 1 664 559 58 ASN HA H 4.6422 0.008 1 665 559 58 ASN HB2 H 2.8598 0.008 2 666 559 58 ASN HB3 H 2.7852 0.008 2 667 559 58 ASN HD21 H 7.5888 0.008 2 668 559 58 ASN HD22 H 6.8831 0.008 2 669 559 58 ASN CA C 53.2856 0.08 1 670 559 58 ASN CB C 38.8767 0.08 1 671 559 58 ASN CG C 176.8562 0.08 1 672 559 58 ASN ND2 N 112.6437 0.3 1 673 560 59 GLN H H 8.2839 0.008 1 674 560 59 GLN HA H 4.3080 0.008 1 675 560 59 GLN HB2 H 2.1155 0.008 2 676 560 59 GLN HB3 H 1.9831 0.008 2 677 560 59 GLN HG2 H 2.3420 0.008 2 678 560 59 GLN HG3 H 2.3420 0.008 2 679 560 59 GLN HE21 H 7.5659 0.008 2 680 560 59 GLN HE22 H 6.8700 0.008 2 681 560 59 GLN C C 175.8831 0.08 1 682 560 59 GLN CA C 56.0227 0.08 1 683 560 59 GLN CB C 29.7018 0.08 1 684 560 59 GLN CG C 33.8691 0.08 1 685 560 59 GLN CD C 180.4703 0.08 1 686 560 59 GLN N N 121.1730 0.3 1 687 560 59 GLN NE2 N 112.5091 0.3 1 688 561 60 LYS H H 8.3502 0.008 1 689 561 60 LYS HA H 4.2671 0.008 1 690 561 60 LYS HB2 H 1.8144 0.008 2 691 561 60 LYS HB3 H 1.7579 0.008 2 692 561 60 LYS HG2 H 1.4124 0.008 2 693 561 60 LYS HG3 H 1.4124 0.008 2 694 561 60 LYS HD2 H 1.6618 0.008 2 695 561 60 LYS HD3 H 1.6618 0.008 2 696 561 60 LYS HE2 H 2.9697 0.008 2 697 561 60 LYS HE3 H 2.9697 0.008 2 698 561 60 LYS C C 176.3487 0.08 1 699 561 60 LYS CA C 56.6588 0.08 1 700 561 60 LYS CB C 32.9657 0.08 1 701 561 60 LYS CG C 24.7615 0.08 1 702 561 60 LYS CD C 29.0929 0.08 1 703 561 60 LYS CE C 42.1536 0.08 1 704 561 60 LYS N N 122.2230 0.3 1 705 562 61 ASN H H 8.4403 0.008 1 706 562 61 ASN HA H 4.6806 0.008 1 707 562 61 ASN HB2 H 2.8401 0.008 2 708 562 61 ASN HB3 H 2.7824 0.008 2 709 562 61 ASN HD21 H 7.6236 0.008 2 710 562 61 ASN HD22 H 6.9542 0.008 2 711 562 61 ASN C C 175.2976 0.08 1 712 562 61 ASN CA C 53.3746 0.08 1 713 562 61 ASN CB C 38.9202 0.08 1 714 562 61 ASN CG C 176.9256 0.08 1 715 562 61 ASN N N 119.6830 0.3 1 716 562 61 ASN ND2 N 112.9393 0.3 1 717 563 62 ARG H H 8.3327 0.008 1 718 563 62 ARG HA H 4.3146 0.008 1 719 563 62 ARG HB2 H 1.8960 0.008 2 720 563 62 ARG HB3 H 1.7845 0.008 2 721 563 62 ARG HG2 H 1.6386 0.008 2 722 563 62 ARG HG3 H 1.6386 0.008 2 723 563 62 ARG HD2 H 3.1973 0.008 2 724 563 62 ARG HD3 H 3.1973 0.008 2 725 563 62 ARG C C 176.0876 0.08 1 726 563 62 ARG CA C 56.4894 0.08 1 727 563 62 ARG CB C 30.7748 0.08 1 728 563 62 ARG CG C 27.0005 0.08 1 729 563 62 ARG CD C 43.4108 0.08 1 730 563 62 ARG N N 121.4054 0.3 1 731 564 63 ASP H H 8.3866 0.008 1 732 564 63 ASP HA H 4.6672 0.008 1 733 564 63 ASP HB2 H 2.7627 0.008 2 734 564 63 ASP HB3 H 2.6768 0.008 2 735 564 63 ASP C C 176.1476 0.08 1 736 564 63 ASP CA C 54.5969 0.08 1 737 564 63 ASP CB C 41.2486 0.08 1 738 564 63 ASP N N 121.2025 0.3 1 739 565 64 SER H H 8.1862 0.008 1 740 565 64 SER HA H 4.5282 0.008 1 741 565 64 SER HB2 H 3.9386 0.008 2 742 565 64 SER HB3 H 3.8957 0.008 2 743 565 64 SER C C 173.7550 0.08 1 744 565 64 SER CA C 58.2657 0.08 1 745 565 64 SER CB C 64.0769 0.08 1 746 565 64 SER N N 116.0584 0.3 1 747 566 65 SER H H 8.0484 0.008 1 748 566 65 SER HA H 4.2808 0.008 1 749 566 65 SER HB2 H 3.8802 0.008 2 750 566 65 SER HB3 H 3.8802 0.008 2 751 566 65 SER CA C 60.3066 0.08 1 752 566 65 SER CB C 64.8257 0.08 1 753 566 65 SER N N 123.3152 0.3 1 stop_ save_