data_18930 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR assignments of the phosphorylation-mimicking mutant of V5 domain from Protein Kinase C alpha, in complex with DPC micelles ; _BMRB_accession_number 18930 _BMRB_flat_file_name bmr18930.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, phosphorylation-mimicking mutant, 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" 52 "13C chemical shifts" 162 "15N chemical shifts" 52 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' 18929 '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' phosphorylation-mimicking PRKCA 'protein kinase C' 'protein kinase C alpha' 'V5 domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'T638E/S657E V5 domain of Protein Kinase C alpha, DPV' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'T638E/S657E V5 domain of Protein Kinase C alpha' $T638E-S657E_V5_domain_residue_606-672 DPV $entity_DPV 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_T638E-S657E_V5_domain_residue_606-672 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common T638E/S657E_V5_domain,_residue_606-672 _Molecular_mass 7666.6 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; ENREIQPPFKPKVSGKGAEN FDKFFTRGQPVLEPPDQLVI ANIDQSDFEGFEYVNPQFVH 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 GLU 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 GLU 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 2015-02-05 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 18927 V5_domain,_residue_606-672 98.53 68 97.01 97.01 7.74e-38 BMRB 18928 T638E/S657E_V5_domain,_residue_606-672 98.53 68 100.00 100.00 4.02e-39 BMRB 18929 V5_domain,_residue_606-672 98.53 68 97.01 97.01 7.74e-38 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 5.19e-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 $T638E-S657E_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 $T638E-S657E_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 $T638E-S657E_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 [U-2H] 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 'T638E/S657E 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 1 607 2 ASN C C 174.842 0 1 2 607 2 ASN CA C 53.327 0.005 1 3 607 2 ASN CB C 38.879 0.04 1 4 608 3 ARG H H 8.579 0.001 1 5 608 3 ARG C C 175.993 0 1 6 608 3 ARG CA C 56.173 0.013 1 7 608 3 ARG CB C 30.885 0.021 1 8 608 3 ARG N N 122.715 0.018 1 9 609 4 GLU H H 8.46 0.002 1 10 609 4 GLU C C 176.288 0 1 11 609 4 GLU CA C 56.481 0.034 1 12 609 4 GLU CB C 30.209 0.054 1 13 609 4 GLU N N 122.246 0.01 1 14 610 5 ILE H H 8.215 0.001 1 15 610 5 ILE C C 176.005 0 1 16 610 5 ILE CA C 60.963 0.023 1 17 610 5 ILE CB C 38.662 0.045 1 18 610 5 ILE N N 122.487 0.014 1 19 611 6 GLN H H 8.441 0.001 1 20 611 6 GLN CA C 53.355 0 1 21 611 6 GLN CB C 28.974 0 1 22 611 6 GLN N N 125.852 0.008 1 23 613 8 PRO C C 176.354 0 1 24 613 8 PRO CA C 63.052 0.016 1 25 613 8 PRO CB C 31.886 0.023 1 26 614 9 PHE H H 8.133 0.001 1 27 614 9 PHE C C 174.972 0 1 28 614 9 PHE CA C 57.545 0.009 1 29 614 9 PHE CB C 39.678 0.022 1 30 614 9 PHE N N 119.847 0.021 1 31 615 10 LYS H H 8.071 0.001 1 32 615 10 LYS CA C 53.66 0 1 33 615 10 LYS CB C 33.074 0 1 34 615 10 LYS N N 125.134 0.016 1 35 616 11 PRO C C 176.564 0 1 36 616 11 PRO CA C 62.902 0.021 1 37 616 11 PRO CB C 32.228 0.018 1 38 617 12 LYS H H 8.472 0.002 1 39 617 12 LYS C C 176.638 0 1 40 617 12 LYS CA C 56.455 0.015 1 41 617 12 LYS CB C 33.049 0.03 1 42 617 12 LYS N N 121.965 0.024 1 43 618 13 VAL H H 8.195 0.001 1 44 618 13 VAL C C 175.908 0 1 45 618 13 VAL CA C 61.968 0.014 1 46 618 13 VAL CB C 33.036 0.023 1 47 618 13 VAL N N 121.086 0.018 1 48 619 14 SER H H 8.446 0.001 1 49 619 14 SER C C 174.88 0 1 50 619 14 SER CA C 58.376 0.037 1 51 619 14 SER CB C 64.204 0.028 1 52 619 14 SER N N 119.608 0.008 1 53 620 15 GLY H H 8.507 0.002 1 54 620 15 GLY C C 174.19 0 1 55 620 15 GLY CA C 45.382 0.012 1 56 620 15 GLY N N 110.967 0.011 1 57 621 16 LYS H H 8.34 0.001 1 58 621 16 LYS C C 177.31 0 1 59 621 16 LYS CA C 56.622 0.006 1 60 621 16 LYS CB C 32.988 0.012 1 61 621 16 LYS N N 120.959 0.01 1 62 622 17 GLY H H 8.624 0.002 1 63 622 17 GLY C C 174.196 0 1 64 622 17 GLY CA C 45.627 0.01 1 65 622 17 GLY N N 110.277 0.008 1 66 623 18 ALA H H 8.301 0.001 1 67 623 18 ALA C C 178.044 0 1 68 623 18 ALA CA C 52.972 0.019 1 69 623 18 ALA CB C 19.168 0.042 1 70 623 18 ALA N N 123.845 0.008 1 71 624 19 GLU H H 8.545 0.002 1 72 624 19 GLU C C 176.647 0 1 73 624 19 GLU CA C 57.322 0.015 1 74 624 19 GLU CB C 29.821 0 1 75 624 19 GLU N N 119.295 0.009 1 76 625 20 ASN H H 8.28 0.001 1 77 625 20 ASN C C 175.584 0 1 78 625 20 ASN CA C 54.007 0.024 1 79 625 20 ASN CB C 39.056 0.01 1 80 625 20 ASN N N 118.09 0.009 1 81 626 21 PHE H H 8.37 0.002 1 82 626 21 PHE C C 175.99 0 1 83 626 21 PHE CA C 59.168 0.015 1 84 626 21 PHE CB C 39.262 0.037 1 85 626 21 PHE N N 119.963 0.021 1 86 627 22 ASP H H 8.288 0.002 1 87 627 22 ASP C C 177.317 0 1 88 627 22 ASP CA C 55.924 0.004 1 89 627 22 ASP CB C 40.689 0.015 1 90 627 22 ASP N N 119.659 0.02 1 91 628 23 LYS H H 7.94 0.002 1 92 628 23 LYS C C 176.945 0 1 93 628 23 LYS CA C 57.316 0.005 1 94 628 23 LYS CB C 32.33 0.008 1 95 628 23 LYS N N 118.797 0.01 1 96 629 24 PHE H H 7.936 0.002 1 97 629 24 PHE C C 175.469 0 1 98 629 24 PHE CA C 59.227 0.002 1 99 629 24 PHE CB C 39.564 0.016 1 100 629 24 PHE N N 118.285 0.012 1 101 630 25 PHE H H 7.906 0.001 1 102 630 25 PHE C C 175.669 0 1 103 630 25 PHE CA C 58.09 0.028 1 104 630 25 PHE CB C 39.635 0.013 1 105 630 25 PHE N N 117.014 0.025 1 106 631 26 THR H H 7.989 0.003 1 107 631 26 THR C C 174.54 0 1 108 631 26 THR CA C 62.264 0.006 1 109 631 26 THR CB C 69.775 0.025 1 110 631 26 THR N N 114.284 0.016 1 111 632 27 ARG H H 8.341 0.001 1 112 632 27 ARG C C 176.682 0 1 113 632 27 ARG CA C 56.43 0.006 1 114 632 27 ARG CB C 30.529 0.021 1 115 632 27 ARG N N 122.823 0.018 1 116 633 28 GLY H H 8.415 0.003 1 117 633 28 GLY C C 173.603 0 1 118 633 28 GLY CA C 45.182 0.017 1 119 633 28 GLY N N 109.215 0.015 1 120 634 29 GLN H H 8.13 0.001 1 121 634 29 GLN CA C 53.754 0 1 122 634 29 GLN CB C 29.049 0 1 123 634 29 GLN N N 120.46 0.009 1 124 635 30 PRO C C 176.482 0 1 125 635 30 PRO CA C 63.176 0 1 126 635 30 PRO CB C 32.121 0 1 127 636 31 VAL H H 8.272 0.001 1 128 636 31 VAL C C 175.727 0 1 129 636 31 VAL CA C 62.571 0.095 1 130 636 31 VAL CB C 32.759 0.021 1 131 636 31 VAL N N 120.345 0.018 1 132 637 32 LEU H H 8.23 0.001 1 133 637 32 LEU C C 176.294 0 1 134 637 32 LEU CA C 54.674 0.01 1 135 637 32 LEU CB C 42.711 0.015 1 136 637 32 LEU N N 125.04 0.012 1 137 638 33 GLU H H 8.234 0.002 1 138 638 33 GLU CA C 53.975 0 1 139 638 33 GLU CB C 30.004 0 1 140 638 33 GLU N N 122.425 0.029 1 141 640 35 PRO C C 176.598 0 1 142 640 35 PRO CA C 63.202 0.012 1 143 640 35 PRO CB C 32.003 0.023 1 144 641 36 ASP H H 8.387 0.002 1 145 641 36 ASP C C 176.437 0 1 146 641 36 ASP CA C 54.943 0.031 1 147 641 36 ASP CB C 41.076 0.018 1 148 641 36 ASP N N 119.337 0.019 1 149 642 37 GLN H H 8.211 0.003 1 150 642 37 GLN C C 175.864 0 1 151 642 37 GLN CA C 56.337 0 1 152 642 37 GLN CB C 29.5 0.015 1 153 642 37 GLN N N 118.645 0.019 1 154 643 38 LEU H H 8.197 0.002 1 155 643 38 LEU C C 176.856 0 1 156 643 38 LEU CA C 55.632 0 1 157 643 38 LEU CB C 42.336 0.029 1 158 643 38 LEU N N 122.213 0.014 1 159 644 39 VAL H H 8.026 0.001 1 160 644 39 VAL C C 176.284 0 1 161 644 39 VAL CA C 62.917 0.044 1 162 644 39 VAL CB C 32.605 0.029 1 163 644 39 VAL N N 121.327 0.035 1 164 645 40 ILE H H 8.152 0.002 1 165 645 40 ILE C C 175.843 0 1 166 645 40 ILE CA C 61.703 0 1 167 645 40 ILE CB C 38.3 0 1 168 645 40 ILE N N 122.962 0.03 1 169 646 41 ALA H H 8.181 0.002 1 170 646 41 ALA C C 177.152 0 1 171 646 41 ALA CA C 52.927 0.012 1 172 646 41 ALA CB C 19.448 0.057 1 173 646 41 ALA N N 124.843 0.03 1 174 647 42 ASN H H 8.201 0.003 1 175 647 42 ASN C C 175.148 0 1 176 647 42 ASN CA C 53.279 0.039 1 177 647 42 ASN CB C 38.997 0.006 1 178 647 42 ASN N N 116.318 0.03 1 179 648 43 ILE H H 7.903 0.002 1 180 648 43 ILE C C 175.181 0 1 181 648 43 ILE CA C 61.469 0.018 1 182 648 43 ILE CB C 38.976 0.005 1 183 648 43 ILE N N 120.425 0.015 1 184 649 44 ASP H H 8.556 0.006 1 185 649 44 ASP C C 176.362 0 1 186 649 44 ASP CA C 53.984 0.016 1 187 649 44 ASP CB C 41.92 0.013 1 188 649 44 ASP N N 124.063 0.015 1 189 650 45 GLN H H 8.55 0.001 1 190 650 45 GLN C C 176.732 0 1 191 650 45 GLN CA C 57.192 0.01 1 192 650 45 GLN CB C 29.029 0.028 1 193 650 45 GLN N N 120.993 0.016 1 194 651 46 SER H H 8.499 0.001 1 195 651 46 SER C C 175.005 0 1 196 651 46 SER CA C 59.887 0.005 1 197 651 46 SER CB C 63.589 0.032 1 198 651 46 SER N N 116.36 0.013 1 199 652 47 ASP H H 8.202 0.003 1 200 652 47 ASP C C 175.803 0 1 201 652 47 ASP CA C 55.06 0.016 1 202 652 47 ASP CB C 40.608 0.036 1 203 652 47 ASP N N 121.55 0.026 1 204 653 48 PHE H H 7.98 0.002 1 205 653 48 PHE C C 175.721 0 1 206 653 48 PHE CA C 57.785 0.003 1 207 653 48 PHE CB C 39.465 0.009 1 208 653 48 PHE N N 118.237 0.027 1 209 654 49 GLU H H 8.099 0.004 1 210 654 49 GLU C C 176.803 0 1 211 654 49 GLU CA C 57.513 0.028 1 212 654 49 GLU CB C 29.875 0.024 1 213 654 49 GLU N N 122.005 0.03 1 214 655 50 GLY H H 8.109 0.004 1 215 655 50 GLY C C 174.287 0 1 216 655 50 GLY CA C 45.674 0.019 1 217 655 50 GLY N N 108.556 0.031 1 218 656 51 PHE H H 8.044 0.002 1 219 656 51 PHE C C 175.916 0 1 220 656 51 PHE CA C 58.429 0.014 1 221 656 51 PHE CB C 39.177 0.054 1 222 656 51 PHE N N 119.527 0.026 1 223 657 52 GLU H H 8.57 0.004 1 224 657 52 GLU C C 176.254 0 1 225 657 52 GLU CA C 57.585 0 1 226 657 52 GLU CB C 29.624 0 1 227 657 52 GLU N N 121.097 0.031 1 228 658 53 TYR H H 7.676 0.002 1 229 658 53 TYR C C 174.972 0 1 230 658 53 TYR CA C 58.786 0.06 1 231 658 53 TYR CB C 38.791 0 1 232 658 53 TYR N N 117.301 0.038 1 233 659 54 VAL H H 7.396 0.002 1 234 659 54 VAL N N 116.063 0.036 1 235 661 56 PRO C C 177.112 0 1 236 661 56 PRO CA C 64.667 0 1 237 661 56 PRO CB C 32.132 0 1 238 662 57 GLN H H 8.371 0.003 1 239 662 57 GLN CA C 58.036 0 1 240 662 57 GLN N N 116.98 0.04 1 241 667 62 ILE C C 177.627 0 1 242 668 63 LEU H H 7.96 0.002 1 243 668 63 LEU C C 178.296 0 1 244 668 63 LEU CA C 57.212 0 1 245 668 63 LEU CB C 41.789 0 1 246 668 63 LEU N N 120.263 0.018 1 247 669 64 GLN H H 8.255 0.001 1 248 669 64 GLN C C 177.797 0 1 249 669 64 GLN CA C 58.315 0.013 1 250 669 64 GLN CB C 28.883 0 1 251 669 64 GLN N N 117.13 0.027 1 252 670 65 SER H H 7.832 0.004 1 253 670 65 SER C C 174.902 0 1 254 670 65 SER CA C 60.474 0.004 1 255 670 65 SER CB C 63.533 0.022 1 256 670 65 SER N N 113.992 0.027 1 257 671 66 ALA H H 7.986 0.003 1 258 671 66 ALA C C 177.455 0 1 259 671 66 ALA CA C 53.9 0.005 1 260 671 66 ALA CB C 19.563 0.021 1 261 671 66 ALA N N 122.706 0.019 1 262 672 67 VAL H H 7.72 0.002 1 263 672 67 VAL C C 175.615 0 1 264 672 67 VAL CA C 62.078 0.035 1 265 672 67 VAL CB C 32.957 0 1 266 672 67 VAL N N 111.148 0.049 1 stop_ save_