data_18929 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR assignments of V5 domain from Protein Kinase C alpha, in complex with DPC micelles ; _BMRB_accession_number 18929 _BMRB_flat_file_name bmr18929.str _Entry_type original _Submission_date 2013-01-02 _Accession_date 2013-01-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'V5 domain from Protein Kinase C alpha, C619S mutation, in complex with DPC micelles' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang Yuan . . 2 Igumenova Tatyana . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 55 "13C chemical shifts" 176 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-14 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18927 'V5 domain of Protein Kinase C alpha' 18928 'T638E/S657E V5 domain of Protein Kinase C alpha' 18930 'T638E/S657E V5 domain of Protein Kinase C alpha, in complex with DPC micelles' stop_ _Original_release_date 2014-02-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The C-terminal V5 domain of Protein Kinase C is intrinsically disordered, with propensity to associate with a membrane mimetic.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23762412 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang Yuan . . 2 Igumenova Tatyana I. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 8 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e65699 _Page_last e65699 _Year 2013 _Details . loop_ _Keyword 'C-terminal domain' 'DPC micelles' PRKCA 'protein kinase C' 'protein kinase C alpha' 'V5 domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'V5 domain of Protein Kinase C alpha' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'V5 domain of Protein Kinase C alpha' $V5_domain_residue_606-672 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_V5_domain_residue_606-672 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common V5_domain,_residue_606-672 _Molecular_mass 7596.5 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; ENREIQPPFKPKVSGKGAEN FDKFFTRGQPVLTPPDQLVI ANIDQSDFEGFSYVNPQFVH PILQSAVX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 606 GLU 2 607 ASN 3 608 ARG 4 609 GLU 5 610 ILE 6 611 GLN 7 612 PRO 8 613 PRO 9 614 PHE 10 615 LYS 11 616 PRO 12 617 LYS 13 618 VAL 14 619 SER 15 620 GLY 16 621 LYS 17 622 GLY 18 623 ALA 19 624 GLU 20 625 ASN 21 626 PHE 22 627 ASP 23 628 LYS 24 629 PHE 25 630 PHE 26 631 THR 27 632 ARG 28 633 GLY 29 634 GLN 30 635 PRO 31 636 VAL 32 637 LEU 33 638 THR 34 639 PRO 35 640 PRO 36 641 ASP 37 642 GLN 38 643 LEU 39 644 VAL 40 645 ILE 41 646 ALA 42 647 ASN 43 648 ILE 44 649 ASP 45 650 GLN 46 651 SER 47 652 ASP 48 653 PHE 49 654 GLU 50 655 GLY 51 656 PHE 52 657 SER 53 658 TYR 54 659 VAL 55 660 ASN 56 661 PRO 57 662 GLN 58 663 PHE 59 664 VAL 60 665 HIS 61 666 PRO 62 667 ILE 63 668 LEU 64 669 GLN 65 670 SER 66 671 ALA 67 672 VAL 68 673 HSL 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 18927 V5_domain,_residue_606-672 98.53 68 100.00 100.00 2.67e-39 BMRB 18928 T638E/S657E_V5_domain,_residue_606-672 98.53 68 97.01 97.01 1.03e-37 BMRB 18930 T638E/S657E_V5_domain,_residue_606-672 98.53 68 97.01 97.01 1.03e-37 PDB 4RA4 "Crystal Structure Of Human Protein Kinase C Alpha In Complex With Compound 28 ((r)-6-((3s,4s)-1,3-dimethyl-piperidin-4-yl)-7-(2" 98.53 355 97.01 97.01 3.81e-36 DBJ BAE27664 "unnamed protein product [Mus musculus]" 98.53 672 98.51 98.51 2.74e-36 DBJ BAE37546 "unnamed protein product [Mus musculus]" 98.53 248 98.51 98.51 3.51e-38 DBJ BAG70072 "protein kinase C alpha type [Homo sapiens]" 98.53 672 98.51 98.51 3.00e-36 DBJ BAG70197 "protein kinase C alpha type [Homo sapiens]" 98.53 672 98.51 98.51 3.00e-36 DBJ BAI45848 "protein kinase C, alpha [synthetic construct]" 98.53 672 98.51 98.51 3.00e-36 EMBL CAA30266 "unnamed protein product [Rattus rattus]" 98.53 672 98.51 98.51 3.04e-36 EMBL CAA36718 "unnamed protein product [Homo sapiens]" 98.53 672 98.51 98.51 3.00e-36 EMBL CAA36907 "protein kinase C [Mus musculus]" 98.53 672 98.51 98.51 2.86e-36 EMBL CAA36908 "protein kinase C [Mus musculus]" 98.53 672 98.51 98.51 2.74e-36 GB AAA30706 "protein kinase C [Bos taurus]" 98.53 672 98.51 98.51 3.65e-36 GB AAA39934 "protein kinase C-alpha [Mus musculus]" 98.53 672 98.51 98.51 3.07e-36 GB AAH96493 "Prkca protein [Mus musculus]" 98.53 672 98.51 98.51 2.74e-36 GB AAI09274 "Protein kinase C, alpha [Homo sapiens]" 98.53 672 98.51 98.51 3.00e-36 GB AAI09275 "Protein kinase C, alpha [Homo sapiens]" 98.53 672 98.51 98.51 3.00e-36 PRF 1602247A "protein kinase C mutant" 98.53 672 98.51 98.51 2.86e-36 REF NP_001099183 "protein kinase C alpha type [Rattus norvegicus]" 98.53 636 98.51 98.51 2.06e-36 REF NP_001247662 "protein kinase C alpha type [Macaca mulatta]" 98.53 672 98.51 98.51 2.88e-36 REF NP_002728 "protein kinase C alpha type [Homo sapiens]" 98.53 672 98.51 98.51 3.00e-36 REF NP_035231 "protein kinase C alpha type [Mus musculus]" 98.53 672 98.51 98.51 2.74e-36 REF NP_776860 "protein kinase C alpha type [Bos taurus]" 98.53 672 98.51 98.51 3.65e-36 SP P04409 "RecName: Full=Protein kinase C alpha type; Short=PKC-A; Short=PKC-alpha" 98.53 672 98.51 98.51 3.65e-36 SP P05696 "RecName: Full=Protein kinase C alpha type; Short=PKC-A; Short=PKC-alpha" 98.53 672 98.51 98.51 3.04e-36 SP P17252 "RecName: Full=Protein kinase C alpha type; Short=PKC-A; Short=PKC-alpha" 98.53 672 98.51 98.51 3.07e-36 SP P20444 "RecName: Full=Protein kinase C alpha type; Short=PKC-A; Short=PKC-alpha" 98.53 672 98.51 98.51 2.91e-36 stop_ save_ ############# # Ligands # ############# save_DPV _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'dodecyl 2-(trimethylammonio)ethyl phosphate' _BMRB_code DPV _PDB_code DPV _Molecular_mass 351.462 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 1 . ? P P P . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? O1P O1P O . -1 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? O4P O4P O . 0 . ? H1 H1 H . 0 . ? H1A H1A H . 0 . ? H2 H2 H . 0 . ? H2A H2A H . 0 . ? H3 H3 H . 0 . ? H3A H3A H . 0 . ? H4 H4 H . 0 . ? H4A H4A H . 0 . ? H5 H5 H . 0 . ? H5A H5A H . 0 . ? H6 H6 H . 0 . ? H6A H6A H . 0 . ? H6B H6B H . 0 . ? H7 H7 H . 0 . ? H7A H7A H . 0 . ? H7B H7B H . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H8B H8B H . 0 . ? H15 H15 H . 0 . ? H15A H15A H . 0 . ? H16 H16 H . 0 . ? H16A H16A H . 0 . ? H17 H17 H . 0 . ? H17A H17A H . 0 . ? H18 H18 H . 0 . ? H18A H18A H . 0 . ? H19 H19 H . 0 . ? H19A H19A H . 0 . ? H20 H20 H . 0 . ? H20A H20A H . 0 . ? H21 H21 H . 0 . ? H21A H21A H . 0 . ? H22 H22 H . 0 . ? H22A H22A H . 0 . ? H23 H23 H . 0 . ? H23A H23A H . 0 . ? H23B H23B H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N C5 ? ? SING N C6 ? ? SING N C7 ? ? SING N C8 ? ? SING P O1P ? ? DOUB P O2P ? ? SING P O3P ? ? SING P O4P ? ? SING C1 C2 ? ? SING C1 O3P ? ? SING C2 C3 ? ? SING C3 C15 ? ? SING C4 C5 ? ? SING C4 O4P ? ? SING C15 C16 ? ? SING C16 C17 ? ? SING C17 C18 ? ? SING C18 C19 ? ? SING C19 C20 ? ? SING C20 C21 ? ? SING C21 C22 ? ? SING C22 C23 ? ? SING C1 H1 ? ? SING C1 H1A ? ? SING C2 H2 ? ? SING C2 H2A ? ? SING C3 H3 ? ? SING C3 H3A ? ? SING C4 H4 ? ? SING C4 H4A ? ? SING C5 H5 ? ? SING C5 H5A ? ? SING C6 H6 ? ? SING C6 H6A ? ? SING C6 H6B ? ? SING C7 H7 ? ? SING C7 H7A ? ? SING C7 H7B ? ? SING C8 H8 ? ? SING C8 H8A ? ? SING C8 H8B ? ? SING C15 H15 ? ? SING C15 H15A ? ? SING C16 H16 ? ? SING C16 H16A ? ? SING C17 H17 ? ? SING C17 H17A ? ? SING C18 H18 ? ? SING C18 H18A ? ? SING C19 H19 ? ? SING C19 H19A ? ? SING C20 H20 ? ? SING C20 H20A ? ? SING C21 H21 ? ? SING C21 H21A ? ? SING C22 H22 ? ? SING C22 H22A ? ? SING C23 H23 ? ? SING C23 H23A ? ? SING C23 H23B ? ? 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 _Gene_mnemonic _Details $V5_domain_residue_606-672 Mouse 10090 Eukaryota Metazoa Mus musculus PRKCA ; In order to accommodate heterologous expression, the DNA sequence which encodes the amino acid sequence of V5 domain was codon optimized base on the codon usage of E. coli. The input amino acid sequence of V5 domain is completely identical among Homo sapiens, Mus musculus and Rattus norvegicus. ; 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 $V5_domain_residue_606-672 'recombinant technology' . Escherichia coli BL21(DE3)pLysS pET31b(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $V5_domain_residue_606-672 0.25 mM '[U-95% 13C; U-95% 15N]' MES 20 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 92 % 'natural abundance' D2O 8 % [U-2H] $entity_DPV 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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 VNMRS _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 . mM pH 6.0 . 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 0.00 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 '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D HNCO' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'V5 domain of Protein Kinase C alpha' _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 1 606 1 GLU C C 177.747 0 1 2 606 1 GLU CA C 59.529 0.013 1 3 606 1 GLU CB C 27.961 0 1 4 607 2 ASN C C 174.488 0 1 5 607 2 ASN CA C 53.305 0.022 1 6 607 2 ASN CB C 38.901 0.031 1 7 607 2 ASN H H 8.591 0.002 1 8 607 2 ASN N N 119.295 0.013 1 9 608 3 ARG C C 175.888 0 1 10 608 3 ARG CA C 56.136 0.009 1 11 608 3 ARG CB C 30.92 0.051 1 12 608 3 ARG H H 8.58 0.001 1 13 608 3 ARG N N 122.725 0.011 1 14 609 4 GLU C C 176.232 0 1 15 609 4 GLU CA C 56.439 0.037 1 16 609 4 GLU CB C 30.294 0.078 1 17 609 4 GLU H H 8.457 0.001 1 18 609 4 GLU N N 122.221 0.014 1 19 610 5 ILE C C 175.865 0 1 20 610 5 ILE CA C 60.917 0.008 1 21 610 5 ILE CB C 38.721 0.04 1 22 610 5 ILE H H 8.22 0.001 1 23 610 5 ILE N N 122.517 0.007 1 24 611 6 GLN CA C 53.336 0 1 25 611 6 GLN CB C 29.09 0 1 26 611 6 GLN H H 8.439 0.001 1 27 611 6 GLN N N 125.827 0.008 1 28 613 8 PRO C C 176.282 0 1 29 613 8 PRO CA C 63.024 0.004 1 30 613 8 PRO CB C 31.931 0.034 1 31 614 9 PHE C C 174.61 0 1 32 614 9 PHE CA C 57.507 0.016 1 33 614 9 PHE CB C 39.71 0.031 1 34 614 9 PHE H H 8.128 0.002 1 35 614 9 PHE N N 119.745 0.015 1 36 615 10 LYS CA C 53.655 0 1 37 615 10 LYS CB C 33.171 0 1 38 615 10 LYS H H 8.071 0.001 1 39 615 10 LYS N N 125.053 0.016 1 40 616 11 PRO C C 176.555 0 1 41 616 11 PRO CA C 62.858 0.002 1 42 616 11 PRO CB C 32.208 0 1 43 617 12 LYS C C 176.659 0 1 44 617 12 LYS CA C 56.412 0.022 1 45 617 12 LYS CB C 33.096 0.016 1 46 617 12 LYS H H 8.475 0.001 1 47 617 12 LYS N N 121.969 0.007 1 48 618 13 VAL C C 175.761 0 1 49 618 13 VAL CA C 61.944 0.008 1 50 618 13 VAL CB C 33.103 0.041 1 51 618 13 VAL H H 8.195 0.001 1 52 618 13 VAL N N 121.056 0.01 1 53 619 14 SER C C 174.525 0 1 54 619 14 SER CA C 58.342 0.018 1 55 619 14 SER CB C 64.17 0.021 1 56 619 14 SER H H 8.444 0.002 1 57 619 14 SER N N 119.584 0.01 1 58 620 15 GLY C C 173.712 0 1 59 620 15 GLY CA C 45.396 0.03 1 60 620 15 GLY H H 8.513 0.002 1 61 620 15 GLY N N 110.971 0.013 1 62 621 16 LYS C C 177.505 0 1 63 621 16 LYS CA C 56.59 0.004 1 64 621 16 LYS CB C 33.023 0.036 1 65 621 16 LYS H H 8.344 0.001 1 66 621 16 LYS N N 120.949 0.01 1 67 622 17 GLY C C 173.726 0 1 68 622 17 GLY CA C 45.666 0.029 1 69 622 17 GLY H H 8.633 0.002 1 70 622 17 GLY N N 110.257 0.011 1 71 623 18 ALA C C 178.405 0 1 72 623 18 ALA CA C 53 0.014 1 73 623 18 ALA CB C 19.243 0.049 1 74 623 18 ALA H H 8.314 0.001 1 75 623 18 ALA N N 123.861 0.009 1 76 624 19 GLU C C 176.769 0 1 77 624 19 GLU CA C 57.332 0.024 1 78 624 19 GLU CB C 29.902 0 1 79 624 19 GLU H H 8.548 0.001 1 80 624 19 GLU N N 119.275 0.01 1 81 625 20 ASN C C 175.496 0 1 82 625 20 ASN CA C 54.092 0.026 1 83 625 20 ASN CB C 39.102 0.039 1 84 625 20 ASN H H 8.282 0.001 1 85 625 20 ASN N N 118.008 0.018 1 86 626 21 PHE C C 175.954 0 1 87 626 21 PHE CA C 59.263 0.007 1 88 626 21 PHE CB C 39.269 0.008 1 89 626 21 PHE H H 8.404 0.002 1 90 626 21 PHE N N 119.904 0.01 1 91 627 22 ASP C C 177.653 0 1 92 627 22 ASP CA C 56.113 0.047 1 93 627 22 ASP CB C 40.689 0.033 1 94 627 22 ASP H H 8.286 0.001 1 95 627 22 ASP N N 119.479 0.013 1 96 628 23 LYS C C 177.16 0 1 97 628 23 LYS CA C 57.368 0.022 1 98 628 23 LYS CB C 32.334 0.057 1 99 628 23 LYS H H 7.932 0.002 1 100 628 23 LYS N N 118.544 0.025 1 101 629 24 PHE C C 175.23 0 1 102 629 24 PHE CA C 59.349 0.009 1 103 629 24 PHE CB C 39.69 0.041 1 104 629 24 PHE H H 7.919 0.002 1 105 629 24 PHE N N 118.183 0.009 1 106 630 25 PHE C C 175.468 0 1 107 630 25 PHE CA C 58.044 0.039 1 108 630 25 PHE CB C 39.674 0.034 1 109 630 25 PHE H H 7.892 0.001 1 110 630 25 PHE N N 116.514 0.013 1 111 631 26 THR C C 174.184 0 1 112 631 26 THR CA C 62.264 0.035 1 113 631 26 THR CB C 69.759 0.025 1 114 631 26 THR H H 7.977 0.003 1 115 631 26 THR N N 114.087 0.02 1 116 632 27 ARG C C 176.734 0 1 117 632 27 ARG CA C 56.443 0.006 1 118 632 27 ARG CB C 30.563 0.034 1 119 632 27 ARG H H 8.349 0.002 1 120 632 27 ARG N N 122.815 0.03 1 121 633 28 GLY C C 172.983 0 1 122 633 28 GLY CA C 45.211 0.05 1 123 633 28 GLY H H 8.416 0.003 1 124 633 28 GLY N N 109.091 0.021 1 125 634 29 GLN CA C 53.784 0 1 126 634 29 GLN CB C 29.139 0 1 127 634 29 GLN H H 8.113 0.002 1 128 634 29 GLN N N 120.351 0.006 1 129 635 30 PRO C C 176.48 0 1 130 635 30 PRO CA C 63.152 0 1 131 635 30 PRO CB C 32.061 0 1 132 636 31 VAL C C 175.639 0 1 133 636 31 VAL CA C 62.684 0.068 1 134 636 31 VAL CB C 32.7 0.094 1 135 636 31 VAL H H 8.316 0.001 1 136 636 31 VAL N N 120.334 0.014 1 137 637 32 LEU C C 176.446 0 1 138 637 32 LEU CA C 54.632 0.008 1 139 637 32 LEU CB C 42.707 0.007 1 140 637 32 LEU H H 8.272 0.002 1 141 637 32 LEU N N 124.507 0.017 1 142 638 33 THR CA C 59.731 0 1 143 638 33 THR CB C 69.837 0 1 144 638 33 THR H H 8.083 0.004 1 145 638 33 THR N N 117.746 0.012 1 146 640 35 PRO C C 176.801 0 1 147 640 35 PRO CA C 63.499 0 1 148 640 35 PRO CB C 32.093 0 1 149 641 36 ASP C C 176.538 0 1 150 641 36 ASP CA C 55.036 0.044 1 151 641 36 ASP CB C 40.885 0.039 1 152 641 36 ASP H H 8.388 0.003 1 153 641 36 ASP N N 118.698 0.024 1 154 642 37 GLN C C 175.793 0 1 155 642 37 GLN CA C 56.312 0.021 1 156 642 37 GLN CB C 29.536 0.058 1 157 642 37 GLN H H 8.154 0.002 1 158 642 37 GLN N N 118.281 0.016 1 159 643 38 LEU C C 176.88 0 1 160 643 38 LEU CA C 55.657 0.041 1 161 643 38 LEU CB C 42.37 0.021 1 162 643 38 LEU H H 8.093 0.003 1 163 643 38 LEU N N 122.02 0.007 1 164 644 39 VAL C C 176.348 0 1 165 644 39 VAL CA C 62.902 0.005 1 166 644 39 VAL CB C 32.719 0.031 1 167 644 39 VAL H H 7.998 0.001 1 168 644 39 VAL N N 121.017 0.026 1 169 645 40 ILE C C 175.744 0 1 170 645 40 ILE CA C 61.746 0.031 1 171 645 40 ILE CB C 38.338 0.027 1 172 645 40 ILE H H 8.135 0.003 1 173 645 40 ILE N N 122.715 0.04 1 174 646 41 ALA C C 177.307 0 1 175 646 41 ALA CA C 52.947 0.023 1 176 646 41 ALA CB C 19.477 0.047 1 177 646 41 ALA H H 8.171 0.003 1 178 646 41 ALA N N 124.632 0.024 1 179 647 42 ASN C C 174.854 0 1 180 647 42 ASN CA C 53.298 0.052 1 181 647 42 ASN CB C 39.062 0.044 1 182 647 42 ASN H H 8.184 0.002 1 183 647 42 ASN N N 116.141 0.015 1 184 648 43 ILE C C 174.896 0 1 185 648 43 ILE CA C 61.488 0.024 1 186 648 43 ILE CB C 39.02 0.061 1 187 648 43 ILE H H 7.891 0.001 1 188 648 43 ILE N N 120.419 0.013 1 189 649 44 ASP C C 176.399 0 1 190 649 44 ASP CA C 53.969 0.025 1 191 649 44 ASP CB C 42.03 0.065 1 192 649 44 ASP H H 8.584 0.003 1 193 649 44 ASP N N 124.056 0.018 1 194 650 45 GLN C C 176.872 0 1 195 650 45 GLN CA C 57.227 0.023 1 196 650 45 GLN CB C 29.087 0.049 1 197 650 45 GLN H H 8.555 0.002 1 198 650 45 GLN N N 120.947 0.027 1 199 651 46 SER C C 174.746 0 1 200 651 46 SER CA C 59.956 0.026 1 201 651 46 SER CB C 63.51 0.025 1 202 651 46 SER H H 8.496 0.003 1 203 651 46 SER N N 116.305 0.017 1 204 652 47 ASP C C 175.84 0 1 205 652 47 ASP CA C 55.074 0.025 1 206 652 47 ASP CB C 40.771 0.049 1 207 652 47 ASP H H 8.196 0.002 1 208 652 47 ASP N N 121.581 0.028 1 209 653 48 PHE C C 175.779 0 1 210 653 48 PHE CA C 57.924 0.007 1 211 653 48 PHE CB C 39.472 0.07 1 212 653 48 PHE H H 7.992 0.002 1 213 653 48 PHE N N 118.394 0.02 1 214 654 49 GLU C C 177.22 0 1 215 654 49 GLU CA C 57.603 0.057 1 216 654 49 GLU CB C 29.914 0.047 1 217 654 49 GLU H H 8.134 0.003 1 218 654 49 GLU N N 122.004 0.017 1 219 655 50 GLY C C 173.683 0 1 220 655 50 GLY CA C 45.775 0.038 1 221 655 50 GLY H H 8.013 0.002 1 222 655 50 GLY N N 108.027 0.025 1 223 656 51 PHE C C 175.679 0 1 224 656 51 PHE CA C 58.451 0.018 1 225 656 51 PHE CB C 39.294 0.03 1 226 656 51 PHE H H 8.046 0.003 1 227 656 51 PHE N N 119.587 0.017 1 228 657 52 SER C C 173.889 0 1 229 657 52 SER CA C 59.146 0.093 1 230 657 52 SER CB C 63.623 0.025 1 231 657 52 SER H H 8.14 0.002 1 232 657 52 SER N N 116.498 0.012 1 233 658 53 TYR C C 174.614 0 1 234 658 53 TYR CA C 59.134 0.057 1 235 658 53 TYR CB C 38.884 0.036 1 236 658 53 TYR H H 7.744 0.002 1 237 658 53 TYR N N 119.55 0.02 1 238 659 54 VAL C C 173.589 0 1 239 659 54 VAL CA C 61.397 0.053 1 240 659 54 VAL CB C 32.453 0.005 1 241 659 54 VAL H H 7.422 0.005 1 242 659 54 VAL N N 115.379 0.051 1 243 660 55 ASN CA C 51.174 0 1 244 660 55 ASN CB C 39.273 0 1 245 660 55 ASN H H 7.989 0.002 1 246 660 55 ASN N N 121.432 0.016 1 247 661 56 PRO C C 177.226 0 1 248 661 56 PRO CA C 64.608 0.009 1 249 661 56 PRO CB C 32.233 0.093 1 250 662 57 GLN C C 177.069 0 1 251 662 57 GLN CA C 57.779 0.047 1 252 662 57 GLN CB C 28.54 0.07 1 253 662 57 GLN H H 8.364 0.003 1 254 662 57 GLN N N 117.015 0.028 1 255 663 58 PHE CA C 58.256 0 1 256 663 58 PHE CB C 39.658 0 1 257 663 58 PHE H H 7.907 0.002 1 258 663 58 PHE N N 117.106 0.028 1 259 667 62 ILE C C 177.82 0 1 260 667 62 ILE CA C 63.925 0 1 261 667 62 ILE CB C 37.835 0 1 262 668 63 LEU C C 178.756 0 1 263 668 63 LEU CA C 57.247 0.034 1 264 668 63 LEU CB C 41.808 0.045 1 265 668 63 LEU H H 7.943 0.004 1 266 668 63 LEU N N 120.09 0.023 1 267 669 64 GLN C C 178.139 0 1 268 669 64 GLN CA C 58.321 0.016 1 269 669 64 GLN CB C 28.845 0.061 1 270 669 64 GLN H H 8.252 0.002 1 271 669 64 GLN N N 117.029 0.019 1 272 670 65 SER C C 174.562 0 1 273 670 65 SER CA C 60.502 0.044 1 274 670 65 SER CB C 63.545 0.046 1 275 670 65 SER H H 7.826 0.004 1 276 670 65 SER N N 113.963 0.034 1 277 671 66 ALA C C 177.633 0 1 278 671 66 ALA CA C 53.95 0.029 1 279 671 66 ALA CB C 19.669 0.052 1 280 671 66 ALA H H 7.974 0.002 1 281 671 66 ALA N N 122.662 0.009 1 282 672 67 VAL C C 175.406 0 1 283 672 67 VAL CA C 62.04 0.017 1 284 672 67 VAL CB C 32.998 0.072 1 285 672 67 VAL H H 7.714 0.003 1 286 672 67 VAL N N 110.991 0.023 1 stop_ save_