data_15163 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for LARG PDZ domain in complex with C-terminal octa-peptide of Plexin B1 ; _BMRB_accession_number 15163 _BMRB_flat_file_name bmr15163.str _Entry_type new _Submission_date 2007-03-07 _Accession_date 2007-03-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu J. . . 2 Huang H. . . 3 Yang Y. . . 4 Wu Jihui . . 5 Shi Yunyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 488 "13C chemical shifts" 251 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-27 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15168 'LARG PDZ domain' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_title 'Conformational change upon ligand binding and dynamics of the PDZ domain from leukemia-associated Rho guanine nucleotide exchange factor' _Citation_status published _Citation_type journal _PubMed_ID 18411422 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Jiangxin . . 2 Zhang Jiahai . . 3 Yang Yinshan . . 4 Huang Hongda . . 5 Shen Weiqun . . 6 Hu Qi . . 7 Wang Xingsheng . . 8 Wu Jihui . . 9 Shi Yunyu . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 17 _Journal_issue 6 _Journal_CSD 0353 _Page_first 1003 _Page_last 1014 _Year 2008 save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'LARG PDZ domain complex' loop_ _Mol_system_component_name _Mol_label 'LARG PDZ domain' $LARG_PDZ_domain 'C-terminal sequence of Plexin B1' $C-terminal_peptide_of_Plexin-B1 stop_ _System_physical_state native _System_oligomer_state ? _System_paramagnetic no save_ ######################## # Monomeric polymers # ######################## save_LARG_PDZ_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rho_guanine_nucleotide_exchange_factor_12 _Mol_thiol_state 'all free' ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; GSHMGLVQRCVIIQKDDNGF GLTVSGDNPVFVQSVKEDGA AMRAGVQTGDRIIKVNGTLV THSNHLEVVKLIKSGSYVAL TVQGRPPGS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 GLY 6 LEU 7 VAL 8 GLN 9 ARG 10 CYS 11 VAL 12 ILE 13 ILE 14 GLN 15 LYS 16 ASP 17 ASP 18 ASN 19 GLY 20 PHE 21 GLY 22 LEU 23 THR 24 VAL 25 SER 26 GLY 27 ASP 28 ASN 29 PRO 30 VAL 31 PHE 32 VAL 33 GLN 34 SER 35 VAL 36 LYS 37 GLU 38 ASP 39 GLY 40 ALA 41 ALA 42 MET 43 ARG 44 ALA 45 GLY 46 VAL 47 GLN 48 THR 49 GLY 50 ASP 51 ARG 52 ILE 53 ILE 54 LYS 55 VAL 56 ASN 57 GLY 58 THR 59 LEU 60 VAL 61 THR 62 HIS 63 SER 64 ASN 65 HIS 66 LEU 67 GLU 68 VAL 69 VAL 70 LYS 71 LEU 72 ILE 73 LYS 74 SER 75 GLY 76 SER 77 TYR 78 VAL 79 ALA 80 LEU 81 THR 82 VAL 83 GLN 84 GLY 85 ARG 86 PRO 87 PRO 88 GLY 89 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 15168 LARG_PDZ_domain 100.00 89 100.00 100.00 3.69e-56 PDB 2OMJ "Solution Structure Of Larg Pdz Domain" 100.00 89 100.00 100.00 3.69e-56 PDB 2OS6 "Solution Structure Of Larg Pdz Domain In Complex With C- Terminal Octa-Peptide Of Plexin B1" 100.00 89 100.00 100.00 3.69e-56 DBJ BAA20836 "KIAA0382 protein [Homo sapiens]" 56.18 1443 100.00 100.00 5.66e-23 DBJ BAC65549 "mKIAA0382 protein [Mus musculus]" 95.51 1553 98.82 100.00 4.74e-48 DBJ BAD89994 "guanine nucleotide exchange factor [Bos taurus]" 95.51 1544 100.00 100.00 3.45e-48 DBJ BAG57923 "unnamed protein product [Homo sapiens]" 53.93 1078 100.00 100.00 6.44e-22 DBJ BAG65168 "unnamed protein product [Homo sapiens]" 95.51 1278 100.00 100.00 2.44e-48 GB AAF36817 "guanine nucleotide exchange factor [Homo sapiens]" 95.51 1544 100.00 100.00 3.45e-48 GB AAH63117 "ARHGEF12 protein, partial [Homo sapiens]" 95.51 573 100.00 100.00 1.46e-49 GB AAI52901 "Rho guanine nucleotide exchange factor (GEF) 12, partial [synthetic construct]" 95.51 1544 100.00 100.00 3.45e-48 GB AAI56559 "Rho guanine nucleotide exchange factor (GEF) 12, partial [synthetic construct]" 95.51 1544 98.82 100.00 4.71e-48 GB AAL87100 "guanine nucleotide exchange factor [Mus musculus]" 95.51 1543 98.82 100.00 4.70e-48 REF NP_001013264 "rho guanine nucleotide exchange factor 12 [Rattus norvegicus]" 95.51 1546 98.82 100.00 4.95e-48 REF NP_001116505 "rho guanine nucleotide exchange factor 12 [Bos taurus]" 95.51 1544 100.00 100.00 3.45e-48 REF NP_001185594 "rho guanine nucleotide exchange factor 12 isoform 2 [Homo sapiens]" 95.51 1525 100.00 100.00 3.40e-48 REF NP_001288013 "rho guanine nucleotide exchange factor 12 isoform 3 [Homo sapiens]" 53.93 1441 100.00 100.00 8.20e-22 REF NP_056128 "rho guanine nucleotide exchange factor 12 isoform 1 [Homo sapiens]" 95.51 1544 100.00 100.00 3.45e-48 SP Q8R4H2 "RecName: Full=Rho guanine nucleotide exchange factor 12; AltName: Full=Leukemia-associated RhoGEF" 95.51 1543 98.82 100.00 4.70e-48 SP Q9NZN5 "RecName: Full=Rho guanine nucleotide exchange factor 12; AltName: Full=Leukemia-associated RhoGEF" 95.51 1544 100.00 100.00 3.45e-48 TPG DAA22316 "TPA: Rho guanine nucleotide exchange factor (GEF) 12-like [Bos taurus]" 95.51 1543 100.00 100.00 3.62e-48 stop_ save_ save_C-terminal_peptide_of_Plexin-B1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C-terminal_peptide_of_Plexin-B1 _Mol_thiol_state 'all free' _Residue_count 8 _Mol_residue_sequence VENKVTDL loop_ _Residue_seq_code _Residue_label 1 VAL 2 GLU 3 ASN 4 LYS 5 VAL 6 THR 7 ASP 8 LEU stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $LARG_PDZ_domain Human 9606 Eukaryota Metazoa Homo sapiens $C-terminal_peptide_of_Plexin-B1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $LARG_PDZ_domain 'recombinant technology' bacteria . . 'BL21 (DE3)' 'pET15b (+)' $C-terminal_peptide_of_Plexin-B1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.8mM 15N, 13C-labeled LARG PDZ domain, 5mM EDTA, 1mM DTT, 7.6mM synthetic peptide, 50mM phosphate buffer, 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LARG_PDZ_domain 0.8 mM '[U-100% 13C; U-100% 15N]' $C-terminal_peptide_of_Plexin-B1 7.6 mM 'natural abundance' 'phosphate buffer' 50 mM 'natural abundance' EDTA 5 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.8mM 15N, 13C-labeled LARG PDZ domain, 5mM EDTA, 1mM DTT, 7.6mM synthetic peptide, 50mM phosphate buffer, 99.9% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LARG_PDZ_domain 0.8 mM '[U-100% 13C; U-100% 15N]' $C-terminal_peptide_of_Plexin-B1 7.6 mM 'natural abundance' D2O 99.9 % '[U-100% 2H]' DTT 1 mM 'natural abundance' EDTA 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 'Cns 1.1' loop_ _Vendor _Address _Electronic_address 'Brunger A. T. etall' . . stop_ loop_ _Task 'structure solution' stop_ save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 'Nmrpipe 2.2' loop_ _Vendor _Address _Electronic_address F.Delaglio . . stop_ loop_ _Task processing stop_ save_ save_Sparky_3 _Saveframe_category software _Name Sparky_3 _Version 'Sparky 3' loop_ _Vendor _Address _Electronic_address 'T.D.Goddard and D.G.Kneller' . . stop_ loop_ _Task 'data analysis' stop_ save_ save_Molmol_2k.2 _Saveframe_category software _Name Molmol_2k.2 _Version 'Molmol 2k.2' loop_ _Vendor _Address _Electronic_address Koradi . . stop_ loop_ _Task processing stop_ save_ save_Csi_1.0 _Saveframe_category software _Name Csi_1.0 _Version 'Csi 1.0' loop_ _Vendor _Address _Electronic_address 'David S. Wishart' . . stop_ loop_ _Task refinement stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 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_HBHA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D,_13C,_15N-filtered,_13C-edited_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D, 13C, 15N-filtered, 13C-edited NOESY' _Sample_label $sample_2 save_ save_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_2 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.0 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference 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 H 1 'methyl protons' ppm 0 internal direct ? ? ? 1.0 DSS C 13 'methyl carbons' ppm 0 . indirect ? ? ? 0.251449530 DSS N 15 nitrogen ppm 0 . 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_1 _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label '3D CBCA(CO)NH' '3D HBHA(CO)NH' '2D, 13C, 15N-filtered, 13C-edited NOESY' DQF-COSY '3D C(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'LARG PDZ domain' 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 3 3 HIS HA H 4.604 0.01 1 2 3 3 HIS HB2 H 3.133 0.01 1 3 3 3 HIS HB3 H 3.047 0.01 1 4 3 3 HIS CA C 55.496 0.1 1 5 3 3 HIS CB C 29.185 0.1 1 6 4 4 MET H H 8.49 0.01 1 7 4 4 MET HA H 4.346 0.01 1 8 4 4 MET HB2 H 1.876 0.01 1 9 4 4 MET HB3 H 1.972 0.01 1 10 4 4 MET HG2 H 2.467 0.01 1 11 4 4 MET HG3 H 2.379 0.01 1 12 4 4 MET CA C 55.628 0.1 1 13 4 4 MET CB C 32.523 0.1 1 14 4 4 MET CG C 31.604 0.1 1 15 4 4 MET N N 121.661 0.1 1 16 5 5 GLY H H 8.471 0.01 1 17 5 5 GLY HA2 H 3.792 0.01 1 18 5 5 GLY HA3 H 3.792 0.01 1 19 5 5 GLY CA C 45.236 0.1 1 20 5 5 GLY N N 110.024 0.1 1 21 6 6 LEU H H 8.031 0.01 1 22 6 6 LEU HA H 4.349 0.01 1 23 6 6 LEU HB2 H 1.242 0.01 1 24 6 6 LEU HB3 H 1.531 0.01 1 25 6 6 LEU HG H 1.474 0.01 1 26 6 6 LEU HD1 H 0.721 0.01 1 27 6 6 LEU HD2 H 0.643 0.01 1 28 6 6 LEU CA C 54.386 0.1 1 29 6 6 LEU CB C 42.895 0.1 1 30 6 6 LEU CG C 26.685 0.1 1 31 6 6 LEU CD1 C 24.983 0.1 1 32 6 6 LEU CD2 C 22.777 0.1 1 33 6 6 LEU N N 120.212 0.1 1 34 7 7 VAL H H 8.654 0.01 1 35 7 7 VAL HA H 4.242 0.01 1 36 7 7 VAL HB H 1.928 0.01 1 37 7 7 VAL HG1 H 0.801 0.01 1 38 7 7 VAL HG2 H 0.801 0.01 1 39 7 7 VAL CA C 61.059 0.1 1 40 7 7 VAL CB C 34.077 0.1 1 41 7 7 VAL CG1 C 21.475 0.1 1 42 7 7 VAL CG2 C 21.475 0.1 1 43 7 7 VAL N N 119.589 0.1 1 44 8 8 GLN H H 8.617 0.01 1 45 8 8 GLN HA H 5.226 0.01 1 46 8 8 GLN HB2 H 1.795 0.01 1 47 8 8 GLN HB3 H 1.795 0.01 1 48 8 8 GLN HG2 H 2.12 0.01 1 49 8 8 GLN HG3 H 1.984 0.01 1 50 8 8 GLN CA C 54.65 0.1 1 51 8 8 GLN CB C 30.799 0.1 1 52 8 8 GLN CG C 34.806 0.1 1 53 8 8 GLN N N 124.812 0.1 1 54 9 9 ARG H H 9.018 0.01 1 55 9 9 ARG HA H 4.636 0.01 1 56 9 9 ARG HB2 H 1.547 0.01 1 57 9 9 ARG HB3 H 1.547 0.01 1 58 9 9 ARG HG2 H 1.204 0.01 1 59 9 9 ARG HG3 H 1.453 0.01 1 60 9 9 ARG HD2 H 2.921 0.01 1 61 9 9 ARG HD3 H 3.015 0.01 1 62 9 9 ARG CA C 54.397 0.1 1 63 9 9 ARG CB C 32.734 0.1 1 64 9 9 ARG CG C 27.479 0.1 1 65 9 9 ARG CD C 42.838 0.1 1 66 9 9 ARG N N 122.417 0.1 1 67 10 10 CYS H H 8.779 0.01 1 68 10 10 CYS HA H 5.246 0.01 1 69 10 10 CYS HB2 H 2.603 0.01 1 70 10 10 CYS HB3 H 2.757 0.01 1 71 10 10 CYS CA C 57.418 0.1 1 72 10 10 CYS CB C 28.124 0.1 1 73 10 10 CYS N N 121.645 0.1 1 74 11 11 VAL H H 9.077 0.01 1 75 11 11 VAL HA H 4.495 0.01 1 76 11 11 VAL HB H 1.865 0.01 1 77 11 11 VAL HG1 H 0.646 0.01 1 78 11 11 VAL HG2 H 0.683 0.01 1 79 11 11 VAL CA C 59.698 0.1 1 80 11 11 VAL CB C 34.762 0.1 1 81 11 11 VAL CG1 C 19.893 0.1 1 82 11 11 VAL CG2 C 22.009 0.1 1 83 11 11 VAL N N 124.924 0.1 1 84 12 12 ILE H H 8.691 0.01 1 85 12 12 ILE HA H 4.907 0.01 1 86 12 12 ILE HB H 1.695 0.01 1 87 12 12 ILE HG12 H 1.392 0.01 1 88 12 12 ILE HG13 H 1.008 0.01 1 89 12 12 ILE HG2 H 0.659 0.01 1 90 12 12 ILE HD1 H 0.685 0.01 1 91 12 12 ILE CA C 59.653 0.1 1 92 12 12 ILE CB C 38.562 0.1 1 93 12 12 ILE CG1 C 27.974 0.1 1 94 12 12 ILE CG2 C 17.673 0.1 1 95 12 12 ILE CD1 C 12.979 0.1 1 96 12 12 ILE N N 126.127 0.1 1 97 13 13 ILE H H 9.082 0.01 1 98 13 13 ILE HA H 4.287 0.01 1 99 13 13 ILE HB H 1.723 0.01 1 100 13 13 ILE HG12 H 1.455 0.01 1 101 13 13 ILE HG13 H 1.455 0.01 1 102 13 13 ILE HG2 H 0.863 0.01 1 103 13 13 ILE HD1 H 0.547 0.01 1 104 13 13 ILE CA C 60.146 0.1 1 105 13 13 ILE CB C 40.156 0.1 1 106 13 13 ILE CG1 C 26.378 0.1 1 107 13 13 ILE CG2 C 20.307 0.1 1 108 13 13 ILE CD1 C 15.187 0.1 1 109 13 13 ILE N N 125.054 0.1 1 110 14 14 GLN H H 8.693 0.01 1 111 14 14 GLN HA H 4.614 0.01 1 112 14 14 GLN HB2 H 1.76 0.01 1 113 14 14 GLN HB3 H 1.927 0.01 1 114 14 14 GLN HG2 H 1.939 0.01 1 115 14 14 GLN HG3 H 2.157 0.01 1 116 14 14 GLN CA C 54.035 0.1 1 117 14 14 GLN CB C 29.453 0.1 1 118 14 14 GLN CG C 32.924 0.1 1 119 14 14 GLN N N 127.999 0.1 1 120 15 15 LYS H H 8.069 0.01 1 121 15 15 LYS HA H 3.288 0.01 1 122 15 15 LYS HB2 H 0.64 0.01 1 123 15 15 LYS HB3 H 0.83 0.01 1 124 15 15 LYS HG2 H 0.32 0.01 1 125 15 15 LYS HG3 H 0.32 0.01 1 126 15 15 LYS HD2 H 1.203 0.01 1 127 15 15 LYS HD3 H 1.156 0.01 1 128 15 15 LYS HE2 H 2.633 0.01 1 129 15 15 LYS HE3 H 2.633 0.01 1 130 15 15 LYS CA C 57.278 0.1 1 131 15 15 LYS CB C 32.141 0.1 1 132 15 15 LYS CG C 23.266 0.1 1 133 15 15 LYS CD C 29.584 0.1 1 134 15 15 LYS CE C 41.583 0.1 1 135 15 15 LYS N N 124.991 0.1 1 136 16 16 ASP H H 7.698 0.01 1 137 16 16 ASP HA H 4.798 0.01 1 138 16 16 ASP HB2 H 2.614 0.01 1 139 16 16 ASP HB3 H 3.105 0.01 1 140 16 16 ASP CA C 52.285 0.1 1 141 16 16 ASP CB C 41.813 0.1 1 142 16 16 ASP N N 123.764 0.1 1 143 17 17 ASP H H 8.577 0.01 1 144 17 17 ASP HA H 4.195 0.01 1 145 17 17 ASP HB2 H 2.573 0.01 1 146 17 17 ASP HB3 H 2.433 0.01 1 147 17 17 ASP CA C 57.105 0.1 1 148 17 17 ASP CB C 40.077 0.1 1 149 17 17 ASP N N 118.993 0.01 1 150 18 18 ASN H H 8.703 0.01 1 151 18 18 ASN HA H 4.761 0.01 1 152 18 18 ASN HB2 H 2.748 0.01 1 153 18 18 ASN HB3 H 2.68 0.01 1 154 18 18 ASN CA C 52.782 0.1 1 155 18 18 ASN CB C 39.146 0.1 1 156 18 18 ASN N N 115.468 0.1 1 157 19 19 GLY H H 7.881 0.01 1 158 19 19 GLY HA2 H 3.264 0.01 1 159 19 19 GLY HA3 H 4.468 0.01 1 160 19 19 GLY CA C 44.71 0.1 1 161 19 19 GLY N N 108.75 0.1 1 162 20 20 PHE H H 11.473 0.01 1 163 20 20 PHE HA H 4.177 0.01 1 164 20 20 PHE HB2 H 2.639 0.01 1 165 20 20 PHE HB3 H 2.564 0.01 1 166 20 20 PHE HD1 H 6.955 0.01 1 167 20 20 PHE HD2 H 6.955 0.01 1 168 20 20 PHE HE1 H 7.109 0.01 1 169 20 20 PHE HE2 H 7.109 0.01 1 170 20 20 PHE CA C 61.048 0.1 1 171 20 20 PHE CB C 39.684 0.1 1 172 20 20 PHE N N 125.137 0.1 1 173 21 21 GLY H H 9.251 0.01 1 174 21 21 GLY HA2 H 3.882 0.01 1 175 21 21 GLY HA3 H 4.049 0.01 1 176 21 21 GLY CA C 47.055 0.1 1 177 21 21 GLY N N 108.237 0.1 1 178 22 22 LEU H H 8.161 0.01 1 179 22 22 LEU HA H 4.986 0.01 1 180 22 22 LEU HB2 H 1.721 0.01 1 181 22 22 LEU HB3 H 1.251 0.01 1 182 22 22 LEU HG H 1.373 0.01 1 183 22 22 LEU HD1 H 0.58 0.01 1 184 22 22 LEU HD2 H 0.485 0.01 1 185 22 22 LEU CA C 54.937 0.1 1 186 22 22 LEU CB C 44.647 0.1 1 187 22 22 LEU CG C 26.782 0.1 1 188 22 22 LEU N N 121.72 0.1 1 189 23 23 THR H H 8.518 0.01 1 190 23 23 THR HA H 5.224 0.01 1 191 23 23 THR HB H 3.743 0.01 1 192 23 23 THR HG2 H 0.974 0.01 1 193 23 23 THR CA C 61.733 0.1 1 194 23 23 THR CB C 70.326 0.1 1 195 23 23 THR CG2 C 21.75 0.1 1 196 23 23 THR N N 118.683 0.1 1 197 24 24 VAL H H 8.983 0.01 1 198 24 24 VAL HA H 5.219 0.01 1 199 24 24 VAL HB H 1.86 0.01 1 200 24 24 VAL HG1 H 0.566 0.01 1 201 24 24 VAL HG2 H 0.483 0.01 1 202 24 24 VAL CA C 57.902 0.1 1 203 24 24 VAL CB C 33.325 0.1 1 204 24 24 VAL CG1 C 18.394 0.1 1 205 24 24 VAL CG2 C 22.207 0.1 1 206 24 24 VAL N N 118.667 0.1 1 207 25 25 SER H H 9.254 0.01 1 208 25 25 SER HA H 5.547 0.01 1 209 25 25 SER HB2 H 2.923 0.01 1 210 25 25 SER HB3 H 3.303 0.01 1 211 25 25 SER CA C 55.232 0.1 1 212 25 25 SER CB C 66.37 0.1 1 213 25 25 SER N N 116.044 0.1 1 214 26 26 GLY H H 8.739 0.01 1 215 26 26 GLY HA2 H 3.826 0.01 1 216 26 26 GLY HA3 H 4.289 0.01 1 217 26 26 GLY CA C 45.139 0.1 1 218 26 26 GLY N N 109.422 0.1 1 219 27 27 ASP H H 7.764 0.01 1 220 27 27 ASP HA H 4.245 0.01 1 221 27 27 ASP HB2 H 2.87 0.01 1 222 27 27 ASP HB3 H 3.058 0.01 1 223 27 27 ASP CA C 53.647 0.1 1 224 27 27 ASP CB C 42.179 0.1 1 225 27 27 ASP N N 111.977 0.1 1 226 28 28 ASN H H 9.581 0.01 1 227 28 28 ASN HA H 4.468 0.01 1 228 28 28 ASN HB2 H 2.849 0.01 1 229 28 28 ASN HB3 H 2.745 0.01 1 230 28 28 ASN CA C 53.425 0.1 1 231 28 28 ASN CB C 38.448 0.1 1 232 28 28 ASN N N 113.206 0.1 1 233 29 29 PRO HA H 4.604 0.01 1 234 29 29 PRO HB2 H 1.941 0.01 1 235 29 29 PRO HB3 H 1.941 0.01 1 236 29 29 PRO HG2 H 1.574 0.01 1 237 29 29 PRO HG3 H 1.574 0.01 1 238 29 29 PRO CA C 63.563 0.1 1 239 29 29 PRO CB C 34.084 0.1 1 240 29 29 PRO CG C 23.557 0.1 1 241 29 29 PRO CD C 50.353 0.1 1 242 30 30 VAL H H 9.373 0.01 1 243 30 30 VAL HA H 3.82 0.01 1 244 30 30 VAL HB H 1.774 0.01 1 245 30 30 VAL HG1 H 1.1 0.01 1 246 30 30 VAL HG2 H 0.643 0.01 1 247 30 30 VAL CA C 62.813 0.1 1 248 30 30 VAL CB C 31.688 0.1 1 249 30 30 VAL CG1 C 23.129 0.1 1 250 30 30 VAL CG2 C 23.129 0.1 1 251 30 30 VAL N N 119.333 0.1 1 252 31 31 PHE H H 8.701 0.01 1 253 31 31 PHE HA H 5.382 0.01 1 254 31 31 PHE HB2 H 2.643 0.01 1 255 31 31 PHE HB3 H 2.804 0.01 1 256 31 31 PHE HD1 H 7.023 0.01 1 257 31 31 PHE HD2 H 7.023 0.01 1 258 31 31 PHE HE1 H 7.183 0.01 1 259 31 31 PHE HE2 H 7.183 0.01 1 260 31 31 PHE CA C 55.37 0.1 1 261 31 31 PHE CB C 43.3 0.1 1 262 31 31 PHE N N 123.478 0.1 1 263 32 32 VAL H H 9.157 0.01 1 264 32 32 VAL HA H 3.92 0.01 1 265 32 32 VAL HB H 2.23 0.01 1 266 32 32 VAL HG1 H 0.631 0.01 1 267 32 32 VAL HG2 H 0.631 0.01 1 268 32 32 VAL CA C 62.904 0.1 1 269 32 32 VAL CB C 31.047 0.1 1 270 32 32 VAL CG1 C 21.119 0.1 1 271 32 32 VAL CG2 C 21.119 0.1 1 272 32 32 VAL N N 119.678 0.1 1 273 33 33 GLN H H 8.93 0.01 1 274 33 33 GLN HA H 4.174 0.01 1 275 33 33 GLN HB2 H 1.802 0.01 1 276 33 33 GLN HB3 H 1.499 0.01 1 277 33 33 GLN HG2 H 2.227 0.01 1 278 33 33 GLN HG3 H 2.146 0.01 1 279 33 33 GLN CA C 57.36 0.1 1 280 33 33 GLN CB C 30.602 0.1 1 281 33 33 GLN CG C 33.805 0.1 1 282 33 33 GLN N N 132.942 0.1 1 283 34 34 SER H H 7.714 0.01 1 284 34 34 SER HA H 4.541 0.01 1 285 34 34 SER HB2 H 3.638 0.01 1 286 34 34 SER HB3 H 3.638 0.01 1 287 34 34 SER CA C 57.424 0.1 1 288 34 34 SER CB C 64.436 0.1 1 289 34 34 SER N N 108.794 0.1 1 290 35 35 VAL H H 7.987 0.01 1 291 35 35 VAL HA H 4.362 0.01 1 292 35 35 VAL HB H 1.805 0.01 1 293 35 35 VAL HG1 H 0.601 0.01 1 294 35 35 VAL HG2 H 0.671 0.01 1 295 35 35 VAL CA C 60.383 0.1 1 296 35 35 VAL CB C 34.401 0.1 1 297 35 35 VAL CG1 C 20.669 0.1 1 298 35 35 VAL CG2 C 22.241 0.1 1 299 35 35 VAL N N 117.781 0.1 1 300 36 36 LYS H H 7.626 0.01 1 301 36 36 LYS HA H 4.008 0.01 1 302 36 36 LYS HB2 H 1.534 0.01 1 303 36 36 LYS HB3 H 1.616 0.01 1 304 36 36 LYS HG2 H 1.32 0.01 1 305 36 36 LYS HG3 H 1.32 0.01 1 306 36 36 LYS HD2 H 1.549 0.01 1 307 36 36 LYS HD3 H 1.549 0.01 1 308 36 36 LYS HE2 H 2.841 0.01 1 309 36 36 LYS HE3 H 2.841 0.01 1 310 36 36 LYS CA C 56.294 0.1 1 311 36 36 LYS CB C 32.925 0.1 1 312 36 36 LYS CG C 24.305 0.1 1 313 36 36 LYS CD C 28.653 0.1 1 314 36 36 LYS CE C 42.049 0.1 1 315 36 36 LYS N N 125.805 0.1 1 316 37 37 GLU H H 9.254 0.01 1 317 37 37 GLU HA H 3.953 0.01 1 318 37 37 GLU HB2 H 1.853 0.01 1 319 37 37 GLU HB3 H 1.911 0.01 1 320 37 37 GLU HG2 H 2.204 0.01 1 321 37 37 GLU HG3 H 2.204 0.01 1 322 37 37 GLU CA C 58.752 0.1 1 323 37 37 GLU CB C 29.079 0.1 1 324 37 37 GLU CG C 35.523 0.1 1 325 37 37 GLU N N 129.001 0.1 1 326 38 38 ASP H H 8.644 0.01 1 327 38 38 ASP HA H 4.402 0.01 1 328 38 38 ASP HB2 H 2.815 0.01 1 329 38 38 ASP HB3 H 2.648 0.01 1 330 38 38 ASP CA C 55.162 0.1 1 331 38 38 ASP CB C 40.168 0.1 1 332 38 38 ASP N N 121.922 0.1 1 333 39 39 GLY H H 7.559 0.01 1 334 39 39 GLY HA2 H 3.857 0.01 1 335 39 39 GLY HA3 H 4.332 0.01 1 336 39 39 GLY CA C 44.881 0.1 1 337 39 39 GLY N N 105.167 0.1 1 338 40 40 ALA H H 8.755 0.01 1 339 40 40 ALA HA H 3.826 0.01 1 340 40 40 ALA HB H 1.412 0.01 1 341 40 40 ALA CA C 55.754 0.1 1 342 40 40 ALA CB C 18.91 0.1 1 343 40 40 ALA N N 120.701 0.1 1 344 41 41 ALA H H 8.266 0.01 1 345 41 41 ALA HA H 3.884 0.01 1 346 41 41 ALA HB H 1.262 0.01 1 347 41 41 ALA CA C 55.347 0.1 1 348 41 41 ALA CB C 18.73 0.1 1 349 41 41 ALA N N 121.532 0.1 1 350 42 42 MET H H 9.302 0.01 1 351 42 42 MET HA H 3.994 0.01 1 352 42 42 MET HB2 H 2.591 0.01 1 353 42 42 MET HB3 H 2.591 0.01 1 354 42 42 MET HG2 H 2.625 0.01 1 355 42 42 MET HG3 H 2.625 0.01 1 356 42 42 MET CA C 59.085 0.1 1 357 42 42 MET CB C 31.705 0.1 1 358 42 42 MET CG C 35.271 0.1 1 359 42 42 MET N N 121.567 0.1 1 360 43 43 ARG H H 8.22 0.01 1 361 43 43 ARG HA H 3.931 0.01 1 362 43 43 ARG HB2 H 1.804 0.01 1 363 43 43 ARG HB3 H 1.804 0.01 1 364 43 43 ARG HG2 H 1.775 0.01 1 365 43 43 ARG HG3 H 1.775 0.01 1 366 43 43 ARG HD2 H 2.997 0.01 1 367 43 43 ARG HD3 H 3.184 0.01 1 368 43 43 ARG CA C 59.531 0.1 1 369 43 43 ARG CB C 30.314 0.1 1 370 43 43 ARG CG C 28.961 0.1 1 371 43 43 ARG CD C 43.532 0.1 1 372 43 43 ARG N N 119.675 0.1 1 373 44 44 ALA H H 7.782 0.01 1 374 44 44 ALA HA H 4.302 0.01 1 375 44 44 ALA HB H 1.463 0.01 1 376 44 44 ALA CA C 52.751 0.1 1 377 44 44 ALA CB C 20.885 0.1 1 378 44 44 ALA N N 118.897 0.1 1 379 45 45 GLY H H 7.656 0.01 1 380 45 45 GLY HA2 H 3.691 0.01 1 381 45 45 GLY HA3 H 4.303 0.01 1 382 45 45 GLY CA C 45.222 0.1 1 383 45 45 GLY N N 103.25 0.1 1 384 46 46 VAL H H 7.94 0.01 1 385 46 46 VAL HA H 3.453 0.01 1 386 46 46 VAL HB H 1.509 0.01 1 387 46 46 VAL HG1 H 0.815 0.01 1 388 46 46 VAL HG2 H 0.815 0.01 1 389 46 46 VAL CA C 64.171 0.1 1 390 46 46 VAL CB C 31.244 0.1 1 391 46 46 VAL CG1 C 23.464 0.1 1 392 46 46 VAL CG2 C 23.464 0.1 1 393 46 46 VAL N N 122.703 0.1 1 394 47 47 GLN H H 8.777 0.01 1 395 47 47 GLN HA H 4.564 0.01 1 396 47 47 GLN HB2 H 1.897 0.01 1 397 47 47 GLN HB3 H 1.897 0.01 1 398 47 47 GLN HG2 H 2.195 0.01 1 399 47 47 GLN HG3 H 2.195 0.01 1 400 47 47 GLN CA C 53.691 0.1 1 401 47 47 GLN CB C 31.745 0.1 1 402 47 47 GLN CG C 33.747 0.1 1 403 47 47 GLN N N 125.857 0.1 1 404 48 48 THR H H 8.539 0.01 1 405 48 48 THR HA H 3.895 0.01 1 406 48 48 THR HB H 3.339 0.01 1 407 48 48 THR HG2 H 1.122 0.01 1 408 48 48 THR CA C 65.632 0.1 1 409 48 48 THR CB C 68.295 0.1 1 410 48 48 THR CG2 C 22.361 0.1 1 411 48 48 THR N N 118.119 0.1 1 412 49 49 GLY H H 9.181 0.01 1 413 49 49 GLY HA2 H 3.59 0.01 1 414 49 49 GLY HA3 H 3.59 0.01 1 415 49 49 GLY CA C 44.978 0.1 1 416 49 49 GLY N N 116.34 0.1 1 417 50 50 ASP H H 7.939 0.01 1 418 50 50 ASP HA H 4.608 0.01 1 419 50 50 ASP HB2 H 2.519 0.01 1 420 50 50 ASP HB3 H 2.075 0.01 1 421 50 50 ASP CA C 55.914 0.1 1 422 50 50 ASP CB C 40.926 0.1 1 423 50 50 ASP N N 122.332 0.1 1 424 51 51 ARG H H 8.964 0.01 1 425 51 51 ARG HA H 4.525 0.01 1 426 51 51 ARG HB2 H 1.552 0.01 1 427 51 51 ARG HB3 H 1.552 0.01 1 428 51 51 ARG HG2 H 1.438 0.01 1 429 51 51 ARG HG3 H 1.438 0.01 1 430 51 51 ARG HD2 H 2.946 0.01 1 431 51 51 ARG HD3 H 3.111 0.01 1 432 51 51 ARG CA C 54.745 0.1 1 433 51 51 ARG CB C 32.172 0.1 1 434 51 51 ARG CD C 43.669 0.1 1 435 51 51 ARG N N 120.884 0.1 1 436 52 52 ILE H H 8.674 0.01 1 437 52 52 ILE HA H 3.723 0.01 1 438 52 52 ILE HB H 1.537 0.01 1 439 52 52 ILE HG12 H 1.329 0.01 1 440 52 52 ILE HG13 H 1.828 0.01 1 441 52 52 ILE HG2 H 0.387 0.01 1 442 52 52 ILE HD1 H 0.352 0.01 1 443 52 52 ILE CA C 62.87 0.1 1 444 52 52 ILE CB C 37 0.1 1 445 52 52 ILE CG1 C 29.142 0.1 1 446 52 52 ILE CG2 C 18.625 0.1 1 447 52 52 ILE CD1 C 13.443 0.1 1 448 52 52 ILE N N 122.435 0.1 1 449 53 53 ILE H H 8.88 0.01 1 450 53 53 ILE HA H 4.069 0.01 1 451 53 53 ILE HB H 1.509 0.01 1 452 53 53 ILE HG12 H 1.305 0.01 1 453 53 53 ILE HG13 H 1.005 0.01 1 454 53 53 ILE HG2 H 0.684 0.01 1 455 53 53 ILE HD1 H 0.375 0.01 1 456 53 53 ILE CA C 59.805 0.1 1 457 53 53 ILE CB C 37.642 0.1 1 458 53 53 ILE CG1 C 26.901 0.1 1 459 53 53 ILE CG2 C 16.942 0.1 1 460 53 53 ILE CD1 C 9.573 0.1 1 461 53 53 ILE N N 127.232 0.1 1 462 54 54 LYS H H 7.72 0.01 1 463 54 54 LYS HA H 5.346 0.01 1 464 54 54 LYS HB2 H 1.218 0.01 1 465 54 54 LYS HB3 H 1.536 0.01 1 466 54 54 LYS HG2 H 1.07 0.01 1 467 54 54 LYS HG3 H 1.07 0.01 1 468 54 54 LYS HD2 H 1.377 0.01 1 469 54 54 LYS HD3 H 1.377 0.01 1 470 54 54 LYS HE2 H 2.676 0.01 1 471 54 54 LYS HE3 H 2.676 0.01 1 472 54 54 LYS CA C 54.48 0.1 1 473 54 54 LYS CB C 38.048 0.1 1 474 54 54 LYS CG C 25.696 0.1 1 475 54 54 LYS CD C 29.783 0.1 1 476 54 54 LYS CE C 42.168 0.1 1 477 54 54 LYS N N 113.829 0.1 1 478 55 55 VAL H H 8.42 0.01 1 479 55 55 VAL HA H 4.153 0.01 1 480 55 55 VAL HB H 1.676 0.01 1 481 55 55 VAL HG1 H 0.506 0.01 1 482 55 55 VAL HG2 H 0.59 0.01 1 483 55 55 VAL CA C 61.144 0.1 1 484 55 55 VAL CB C 33.403 0.1 1 485 55 55 VAL CG1 C 22.347 0.1 1 486 55 55 VAL CG2 C 22.347 0.1 1 487 55 55 VAL N N 119.222 0.1 1 488 56 56 ASN H H 9.808 0.01 1 489 56 56 ASN HA H 4.336 0.01 1 490 56 56 ASN HB2 H 2.909 0.01 1 491 56 56 ASN HB3 H 2.909 0.01 1 492 56 56 ASN CA C 54.37 0.1 1 493 56 56 ASN CB C 36.897 0.1 1 494 56 56 ASN N N 125.715 0.1 1 495 57 57 GLY H H 8.294 0.01 1 496 57 57 GLY HA2 H 3.403 0.01 1 497 57 57 GLY HA3 H 4.195 0.01 1 498 57 57 GLY CA C 45.322 0.1 1 499 57 57 GLY N N 102.83 0.1 1 500 58 58 THR H H 8.202 0.01 1 501 58 58 THR HA H 4.092 0.01 1 502 58 58 THR HB H 4.086 0.01 1 503 58 58 THR HG2 H 1.035 0.01 1 504 58 58 THR CA C 62.375 0.1 1 505 58 58 THR CB C 69.59 0.1 1 506 58 58 THR CG2 C 21.539 0.1 1 507 58 58 THR N N 120.563 0.1 1 508 59 59 LEU H H 8.972 0.01 1 509 59 59 LEU HA H 4.334 0.01 1 510 59 59 LEU HB2 H 1.807 0.01 1 511 59 59 LEU HB3 H 1.464 0.01 1 512 59 59 LEU HG H 1.528 0.01 1 513 59 59 LEU HD1 H 0.937 0.01 1 514 59 59 LEU HD2 H 0.861 0.01 1 515 59 59 LEU CA C 56.471 0.1 1 516 59 59 LEU CB C 42.635 0.1 1 517 59 59 LEU CG C 27.519 0.1 1 518 59 59 LEU CD1 C 24.227 0.1 1 519 59 59 LEU CD2 C 25.348 0.1 1 520 59 59 LEU N N 129.999 0.1 1 521 60 60 VAL H H 8.503 0.01 1 522 60 60 VAL HA H 5.024 0.01 1 523 60 60 VAL HB H 2.539 0.01 1 524 60 60 VAL HG1 H 0.67 0.01 1 525 60 60 VAL HG2 H 0.35 0.01 1 526 60 60 VAL CA C 60.261 0.1 1 527 60 60 VAL CB C 31.299 0.1 1 528 60 60 VAL CG1 C 20.377 0.1 1 529 60 60 VAL CG2 C 20.377 0.1 1 530 60 60 VAL N N 117.54 0.1 1 531 61 61 THR H H 7.462 0.01 1 532 61 61 THR HA H 3.817 0.01 1 533 61 61 THR HB H 3.826 0.01 1 534 61 61 THR HG2 H 1.231 0.01 1 535 61 61 THR CA C 64.62 0.1 1 536 61 61 THR CB C 67.866 0.1 1 537 61 61 THR CG2 C 25.178 0.1 1 538 61 61 THR N N 116.097 0.1 1 539 62 62 HIS H H 8.545 0.01 1 540 62 62 HIS HA H 5.166 0.01 1 541 62 62 HIS HB2 H 2.767 0.01 1 542 62 62 HIS HB3 H 3.4 0.01 1 543 62 62 HIS CA C 53.731 0.1 1 544 62 62 HIS CB C 28.785 0.1 1 545 62 62 HIS N N 115.922 0.1 1 546 63 63 SER H H 6.974 0.01 1 547 63 63 SER HA H 4.446 0.01 1 548 63 63 SER HB2 H 3.308 0.01 1 549 63 63 SER HB3 H 3.798 0.01 1 550 63 63 SER CA C 58.887 0.1 1 551 63 63 SER CB C 64.394 0.1 1 552 63 63 SER N N 117.197 0.1 1 553 64 64 ASN H H 8.934 0.01 1 554 64 64 ASN HA H 4.46 0.01 1 555 64 64 ASN HB2 H 2.85 0.01 1 556 64 64 ASN HB3 H 2.75 0.01 1 557 64 64 ASN CA C 53.219 0.1 1 558 64 64 ASN CB C 39.503 0.1 1 559 64 64 ASN N N 120.986 0.1 1 560 65 65 HIS H H 9.714 0.01 1 561 65 65 HIS HA H 3.692 0.01 1 562 65 65 HIS HB2 H 3.116 0.01 1 563 65 65 HIS HB3 H 3.032 0.01 1 564 65 65 HIS HD2 H 7.529 0.01 1 565 65 65 HIS HE1 H 6.509 0.01 1 566 65 65 HIS CA C 61.248 0.1 1 567 65 65 HIS CB C 29.453 0.1 1 568 65 65 HIS N N 122.281 0.1 1 569 66 66 LEU H H 8.48 0.01 1 570 66 66 LEU HA H 3.883 0.01 1 571 66 66 LEU HB2 H 1.499 0.01 1 572 66 66 LEU HB3 H 1.705 0.01 1 573 66 66 LEU HG H 1.651 0.01 1 574 66 66 LEU HD1 H 0.89 0.01 1 575 66 66 LEU HD2 H 0.89 0.01 1 576 66 66 LEU CA C 57.82 0.1 1 577 66 66 LEU CB C 41.576 0.1 1 578 66 66 LEU CD1 C 27.304 0.1 1 579 66 66 LEU CD2 C 24.043 0.1 1 580 66 66 LEU N N 115.496 0.1 1 581 67 67 GLU H H 7.646 0.01 1 582 67 67 GLU HA H 3.923 0.01 1 583 67 67 GLU HB2 H 1.966 0.01 1 584 67 67 GLU HB3 H 2.144 0.01 1 585 67 67 GLU HG2 H 2.253 0.01 1 586 67 67 GLU HG3 H 2.253 0.01 1 587 67 67 GLU CA C 58.659 0.1 1 588 67 67 GLU CB C 29.335 0.1 1 589 67 67 GLU CG C 36.018 0.1 1 590 67 67 GLU N N 119.207 0.1 1 591 68 68 VAL H H 7.627 0.01 1 592 68 68 VAL HA H 3.268 0.01 1 593 68 68 VAL HB H 1.959 0.01 1 594 68 68 VAL HG1 H 0.834 0.01 1 595 68 68 VAL HG2 H 0.604 0.01 1 596 68 68 VAL CA C 67.616 0.1 1 597 68 68 VAL CB C 30.875 0.1 1 598 68 68 VAL CG1 C 23.939 0.1 1 599 68 68 VAL N N 119.661 0.1 1 600 69 69 VAL H H 7.976 0.01 1 601 69 69 VAL HA H 3.067 0.01 1 602 69 69 VAL HB H 1.982 0.01 1 603 69 69 VAL HG1 H 0.805 0.01 1 604 69 69 VAL HG2 H 0.58 0.01 1 605 69 69 VAL CA C 67.559 0.1 1 606 69 69 VAL CB C 31.67 0.1 1 607 69 69 VAL CG1 C 22.545 0.1 1 608 69 69 VAL CG2 C 22.545 0.1 1 609 69 69 VAL N N 119.088 0.1 1 610 70 70 LYS H H 7.878 0.01 1 611 70 70 LYS HA H 3.701 0.01 1 612 70 70 LYS HB2 H 1.777 0.01 1 613 70 70 LYS HB3 H 1.777 0.01 1 614 70 70 LYS HG2 H 1.22 0.01 1 615 70 70 LYS HG3 H 1.476 0.01 1 616 70 70 LYS HD2 H 1.543 0.01 1 617 70 70 LYS HD3 H 1.543 0.01 1 618 70 70 LYS HE2 H 2.801 0.01 1 619 70 70 LYS HE3 H 2.801 0.01 1 620 70 70 LYS CA C 59.829 0.1 1 621 70 70 LYS CB C 32.398 0.1 1 622 70 70 LYS CG C 25.19 0.1 1 623 70 70 LYS CD C 29.51 0.1 1 624 70 70 LYS CE C 42 0.1 1 625 70 70 LYS N N 117.924 0.1 1 626 71 71 LEU H H 7.744 0.01 1 627 71 71 LEU HA H 3.901 0.01 1 628 71 71 LEU HB2 H 1.789 0.01 1 629 71 71 LEU HB3 H 1.22 0.01 1 630 71 71 LEU HG H 1.771 0.01 1 631 71 71 LEU HD1 H 0.735 0.01 1 632 71 71 LEU HD2 H 0.735 0.01 1 633 71 71 LEU CA C 57.903 0.1 1 634 71 71 LEU CB C 42.412 0.1 1 635 71 71 LEU CD1 C 25.751 0.1 1 636 71 71 LEU CD2 C 22.44 0.1 1 637 71 71 LEU N N 118.422 0.1 1 638 72 72 ILE H H 8.204 0.01 1 639 72 72 ILE HA H 3.177 0.01 1 640 72 72 ILE HB H 1.632 0.01 1 641 72 72 ILE HG2 H 0.121 0.01 1 642 72 72 ILE HD1 H 0.353 0.01 1 643 72 72 ILE CA C 65.715 0.1 1 644 72 72 ILE CB C 37.467 0.1 1 645 72 72 ILE CG1 C 29.798 0.1 1 646 72 72 ILE CG2 C 16.627 0.1 1 647 72 72 ILE CD1 C 13.293 0.1 1 648 72 72 ILE N N 120.486 0.1 1 649 73 73 LYS H H 7.882 0.01 1 650 73 73 LYS HA H 4.239 0.01 1 651 73 73 LYS HB2 H 1.652 0.01 1 652 73 73 LYS HB3 H 1.987 0.01 1 653 73 73 LYS HG2 H 1.555 0.01 1 654 73 73 LYS HG3 H 1.555 0.01 1 655 73 73 LYS HD2 H 1.629 0.01 1 656 73 73 LYS HD3 H 1.629 0.01 1 657 73 73 LYS HE2 H 2.841 0.01 1 658 73 73 LYS HE3 H 2.903 0.01 1 659 73 73 LYS CA C 57.709 0.1 1 660 73 73 LYS CB C 32.392 0.1 1 661 73 73 LYS CG C 25.82 0.1 1 662 73 73 LYS CD C 29.776 0.1 1 663 73 73 LYS CE C 41.648 0.1 1 664 73 73 LYS N N 113.036 0.1 1 665 74 74 SER H H 7.364 0.01 1 666 74 74 SER HA H 4.089 0.01 1 667 74 74 SER HB2 H 3.934 0.01 1 668 74 74 SER HB3 H 3.934 0.01 1 669 74 74 SER CA C 61.114 0.1 1 670 74 74 SER CB C 63.392 0.1 1 671 74 74 SER N N 114.837 0.1 1 672 75 75 GLY H H 7.682 0.01 1 673 75 75 GLY HA2 H 3.831 0.01 1 674 75 75 GLY HA3 H 4.538 0.01 1 675 75 75 GLY CA C 44.337 0.1 1 676 75 75 GLY N N 109.336 0.1 1 677 76 76 SER H H 8.68 0.01 1 678 76 76 SER HA H 4.141 0.01 1 679 76 76 SER HB2 H 3.812 0.01 1 680 76 76 SER HB3 H 3.889 0.01 1 681 76 76 SER CA C 59.782 0.1 1 682 76 76 SER CB C 63.395 0.1 1 683 76 76 SER N N 113.822 0.1 1 684 77 77 TYR H H 7.65 0.01 1 685 77 77 TYR HA H 5.557 0.01 1 686 77 77 TYR HB2 H 2.73 0.01 1 687 77 77 TYR HB3 H 2.856 0.01 1 688 77 77 TYR HD1 H 6.823 0.01 1 689 77 77 TYR HD2 H 6.823 0.01 1 690 77 77 TYR HE1 H 7.098 0.01 1 691 77 77 TYR HE2 H 7.098 0.01 1 692 77 77 TYR CA C 55.174 0.1 1 693 77 77 TYR CB C 41.04 0.1 1 694 77 77 TYR N N 116.728 0.1 1 695 78 78 VAL H H 9.199 0.01 1 696 78 78 VAL HA H 4.681 0.01 1 697 78 78 VAL HB H 1.72 0.01 1 698 78 78 VAL HG1 H 0.726 0.01 1 699 78 78 VAL HG2 H 0.416 0.01 1 700 78 78 VAL CA C 59.119 0.1 1 701 78 78 VAL CB C 34.784 0.1 1 702 78 78 VAL CG1 C 24.015 0.1 1 703 78 78 VAL CG2 C 20.053 0.1 1 704 78 78 VAL N N 121.198 0.1 1 705 79 79 ALA H H 8.55 0.01 1 706 79 79 ALA HA H 5.057 0.01 1 707 79 79 ALA HB H 1.183 0.01 1 708 79 79 ALA CA C 49.834 0.1 1 709 79 79 ALA CB C 19.577 0.1 1 710 79 79 ALA N N 130.102 0.1 1 711 80 80 LEU H H 9.443 0.01 1 712 80 80 LEU HA H 4.935 0.01 1 713 80 80 LEU HB2 H 1.303 0.01 1 714 80 80 LEU HB3 H 1.428 0.01 1 715 80 80 LEU HD1 H 0.574 0.01 1 716 80 80 LEU HD2 H 0.478 0.01 1 717 80 80 LEU CA C 53.056 0.1 1 718 80 80 LEU CB C 44.977 0.1 1 719 80 80 LEU CG C 25.179 0.1 1 720 80 80 LEU N N 127.648 0.1 1 721 81 81 THR H H 8.677 0.01 1 722 81 81 THR HA H 5.076 0.01 1 723 81 81 THR HB H 3.735 0.01 1 724 81 81 THR HG2 H 0.95 0.01 1 725 81 81 THR CA C 62.709 0.1 1 726 81 81 THR CB C 67.947 0.1 1 727 81 81 THR CG2 C 21.049 0.1 1 728 81 81 THR N N 121.975 0.1 1 729 82 82 VAL H H 9.342 0.01 1 730 82 82 VAL HA H 5.473 0.01 1 731 82 82 VAL HB H 1.841 0.01 1 732 82 82 VAL HG1 H 0.661 0.01 1 733 82 82 VAL HG2 H 0.598 0.01 1 734 82 82 VAL CA C 57.751 0.1 1 735 82 82 VAL CB C 36.203 0.1 1 736 82 82 VAL CG1 C 17.629 0.1 1 737 82 82 VAL CG2 C 21.908 0.1 1 738 82 82 VAL N N 120.492 0.1 1 739 83 83 GLN H H 8.772 0.01 1 740 83 83 GLN HA H 5.065 0.01 1 741 83 83 GLN HB2 H 1.651 0.01 1 742 83 83 GLN HB3 H 1.849 0.01 1 743 83 83 GLN HG2 H 2.078 0.01 1 744 83 83 GLN HG3 H 2.078 0.01 1 745 83 83 GLN CA C 53.9 0.1 1 746 83 83 GLN CB C 32.798 0.1 1 747 83 83 GLN CG C 34.053 0.1 1 748 83 83 GLN N N 119.208 0.1 1 749 84 84 GLY H H 8.665 0.01 1 750 84 84 GLY HA2 H 4.037 0.01 1 751 84 84 GLY HA3 H 4.348 0.01 1 752 84 84 GLY CA C 45.314 0.1 1 753 84 84 GLY N N 112.607 0.1 1 754 85 85 ARG H H 8.579 0.01 1 755 85 85 ARG HA H 4.451 0.01 1 756 85 85 ARG HB2 H 1.894 0.01 1 757 85 85 ARG HB3 H 1.894 0.01 1 758 85 85 ARG HG2 H 1.571 0.01 1 759 85 85 ARG HG3 H 1.571 0.01 1 760 85 85 ARG HD2 H 3.511 0.01 1 761 85 85 ARG HD3 H 3.788 0.01 1 762 85 85 ARG CA C 54.434 0.1 1 763 85 85 ARG CB C 29.781 0.1 1 764 85 85 ARG N N 121.3 0.1 1 765 87 87 PRO HA H 4.306 0.01 1 766 87 87 PRO HB2 H 1.842 0.01 1 767 87 87 PRO HB3 H 2.167 0.01 1 768 87 87 PRO HG2 H 1.853 0.01 1 769 87 87 PRO HG3 H 1.978 0.01 1 770 87 87 PRO HD2 H 3.596 0.01 1 771 87 87 PRO HD3 H 3.596 0.01 1 772 87 87 PRO CA C 63.336 0.1 1 773 87 87 PRO CB C 31.979 0.1 1 774 87 87 PRO CG C 27.625 0.1 1 775 87 87 PRO CD C 50.542 0.1 1 776 88 88 GLY H H 8.617 0.01 1 777 88 88 GLY HA2 H 3.774 0.01 1 778 88 88 GLY HA3 H 3.949 0.01 1 779 88 88 GLY CA C 45.335 0.1 1 780 88 88 GLY N N 110.922 0.1 1 781 89 89 SER H H 7.824 0.01 1 782 89 89 SER CA C 59.894 0.1 1 783 89 89 SER CB C 65.154 0.1 1 784 89 89 SER N N 121.215 0.1 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label '3D CBCA(CO)NH' '3D HBHA(CO)NH' '2D, 13C, 15N-filtered, 13C-edited NOESY' DQF-COSY '3D C(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'C-terminal sequence of Plexin B1' 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 1 1 VAL HA H 3.729 0.01 1 2 1 1 VAL HB H 2.12 0.01 1 3 1 1 VAL HG1 H 0.93 0.01 1 4 1 1 VAL HG2 H 0.93 0.01 1 5 2 2 GLU HA H 4.298 0.01 1 6 2 2 GLU HB2 H 2.175 0.01 1 7 2 2 GLU HB3 H 1.952 0.01 1 8 3 3 ASN HA H 4.597 0.01 1 9 3 3 ASN HB2 H 2.639 0.01 1 10 3 3 ASN HB3 H 2.639 0.01 1 11 4 4 LYS H H 7.369 0.01 1 12 4 4 LYS HA H 4.279 0.01 1 13 4 4 LYS HB2 H 1.731 0.01 1 14 4 4 LYS HB3 H 1.581 0.01 1 15 4 4 LYS HG2 H 1.313 0.01 1 16 4 4 LYS HG3 H 1.313 0.01 1 17 4 4 LYS HD2 H 1.62 0.01 1 18 4 4 LYS HD3 H 1.62 0.01 1 19 4 4 LYS HE2 H 2.885 0.01 1 20 4 4 LYS HE3 H 2.885 0.01 1 21 5 5 VAL HA H 4.075 0.01 1 22 5 5 VAL HB H 2.023 0.01 1 23 5 5 VAL HG1 H 0.864 0.01 1 24 5 5 VAL HG2 H 0.864 0.01 1 25 6 6 THR H H 8.153 0.01 1 26 6 6 THR HA H 4.281 0.01 1 27 6 6 THR HB H 4.132 0.01 1 28 6 6 THR HG2 H 1.103 0.01 1 29 7 7 ASP HA H 4.539 0.01 1 30 7 7 ASP HB2 H 2.651 0.01 1 31 7 7 ASP HB3 H 2.509 0.01 1 32 8 8 LEU H H 7.804 0.01 1 33 8 8 LEU HA H 4.074 0.01 1 34 8 8 LEU HB2 H 1.494 0.01 1 35 8 8 LEU HB3 H 1.494 0.01 1 36 8 8 LEU HG H 1.494 0.01 1 37 8 8 LEU HD1 H 0.813 0.01 1 38 8 8 LEU HD2 H 0.771 0.01 1 stop_ save_