data_25064 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; apo structure of the Peptidyl Carrier Protein Domain 7 of the teicoplanin producing Non-ribosomal peptide synthetase ; _BMRB_accession_number 25064 _BMRB_flat_file_name bmr25064.str _Entry_type original _Submission_date 2014-07-02 _Accession_date 2014-07-02 _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 Haslinger Kristina . . 2 Maximowitsch Egle . . 3 Redfield Christina . . 4 Cryle Max J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1322 "13C chemical shifts" 156 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-01-26 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 25065 'PCP7T holo form' stop_ _Original_release_date 2015-01-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the terminal PCP domain of the non-ribosomal peptide synthetase in teicoplanin biosynthesis' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25586301 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Haslinger Kristina . . 2 Maximowitsch Egle . . 3 Brieke Clara . . 4 Koch Alexa . . 5 Redfield Christina . . 6 Cryle Max J. . stop_ _Journal_abbreviation Proteins _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PCP7T _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PCP7T $PCP7T stop_ _System_molecular_weight 9677.0656 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PCP7T _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PCP7T _Molecular_mass 9677.0656 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; GAMAKAPESATEKVLCALYA EILGVERVGVDDAFHDLGGS SALAMRLIARIREELGVDLP IRQLFSSPTPAGVARALAAK SASWSHPQFEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 MET 4 4 ALA 5 5 LYS 6 6 ALA 7 7 PRO 8 8 GLU 9 9 SER 10 10 ALA 11 11 THR 12 12 GLU 13 13 LYS 14 14 VAL 15 15 LEU 16 16 CYS 17 17 ALA 18 18 LEU 19 19 TYR 20 20 ALA 21 21 GLU 22 22 ILE 23 23 LEU 24 24 GLY 25 25 VAL 26 26 GLU 27 27 ARG 28 28 VAL 29 29 GLY 30 30 VAL 31 31 ASP 32 32 ASP 33 33 ALA 34 34 PHE 35 35 HIS 36 36 ASP 37 37 LEU 38 38 GLY 39 39 GLY 40 40 SER 41 41 SER 42 42 ALA 43 43 LEU 44 44 ALA 45 45 MET 46 46 ARG 47 47 LEU 48 48 ILE 49 49 ALA 50 50 ARG 51 51 ILE 52 52 ARG 53 53 GLU 54 54 GLU 55 55 LEU 56 56 GLY 57 57 VAL 58 58 ASP 59 59 LEU 60 60 PRO 61 61 ILE 62 62 ARG 63 63 GLN 64 64 LEU 65 65 PHE 66 66 SER 67 67 SER 68 68 PRO 69 69 THR 70 70 PRO 71 71 ALA 72 72 GLY 73 73 VAL 74 74 ALA 75 75 ARG 76 76 ALA 77 77 LEU 78 78 ALA 79 79 ALA 80 80 LYS 81 81 SER 82 82 ALA 83 83 SER 84 84 TRP 85 85 SER 86 86 HIS 87 87 PRO 88 88 GLN 89 89 PHE 90 90 GLU 91 91 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-04 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 25065 PCP7T 100.00 91 100.00 100.00 4.09e-57 PDB 2MR7 "Apo Structure Of The Peptidyl Carrier Protein Domain 7 Of The Teicoplanin Producing Non-ribosomal Peptide Synthetase" 100.00 91 100.00 100.00 4.09e-57 PDB 2MR8 "Holo Structure Of The Peptidyl Carrier Protein Domain 7 Of The Teicoplanin Producing Non-ribosomal Peptide Synthetase" 100.00 91 100.00 100.00 4.09e-57 EMBL CAE53353 "non-ribosomal peptide synthetase [Actinoplanes teichomyceticus]" 87.91 1865 98.75 98.75 4.67e-40 EMBL CAG15012 "peptide synthetase, module 7 [Actinoplanes teichomyceticus]" 87.91 1860 98.75 98.75 4.57e-40 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic _Details $PCP7T 'high GC Gram+' 1867 Bacteria . Actinoplanes teichomyceticus 1867 tcp12 'amino acids 977-1044' 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 $PCP7T 'recombinant technology' . Escherichia coli 'BL21gold (DE3)' pETGB1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PCP7T . uM 350 500 '[U-100% 13C; U-100% 15N]' TRIS 50 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PCP7T 500 uM 'natural abundance' TRIS 50 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PCP7T 500 uM 'natural abundance' TRIS 50 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.3.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_YASARA _Saveframe_category software _Name YASARA _Version 2 loop_ _Vendor _Address _Electronic_address 'YASARA Biosciences GmbH' ; YASARA Biosciences GmbH Dr. Elmar Krieger Wagramer Strasse 25/3/45 1220 Vienna Austria / Europe VAT-Number: ATU65614837 ; . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing refinement stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_WhatIF _Saveframe_category software _Name WhatIF _Version . loop_ _Vendor _Address _Electronic_address Vriend . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Bruker _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer home-built _Model home-built _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer home-built _Model home-built _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCCCONH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCCCONH' _Sample_label $sample_1 save_ save_3D_CBCANH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 . K pH 7.4 . pH pressure 1 . atm 'ionic strength' 0.1 . M 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PCP7T _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 3 3 MET HB2 H 2.039 0.01 1 2 3 3 MET HB3 H 2.039 0.01 1 3 3 3 MET HG2 H 2.590 0.0 1 4 3 3 MET HG3 H 2.590 0.0 1 5 3 3 MET HE H 2.075 0.01 1 6 4 4 ALA HA H 4.260 0.01 1 7 4 4 ALA HB H 1.329 0.01 1 8 4 4 ALA HB H 1.329 0.01 1 9 5 5 LYS HG2 H 1.418 0.01 1 10 5 5 LYS HE2 H 2.943 0.01 1 11 5 5 LYS HE3 H 2.943 0.01 1 12 6 6 ALA HA H 4.574 0.006 1 13 6 6 ALA HB H 1.354 0.001 1 14 7 7 PRO HA H 4.332 0.001 1 15 7 7 PRO HB2 H 2.207 0.0 2 16 7 7 PRO HB3 H 1.825 0.001 2 17 8 8 GLU HA H 4.364 0.021 1 18 8 8 GLU HB2 H 2.018 0.008 2 19 8 8 GLU HB3 H 1.914 0.01 2 20 9 9 SER HA H 4.518 0.001 1 21 9 9 SER HB2 H 3.920 0.001 2 22 9 9 SER HB3 H 4.250 0.0 2 23 10 10 ALA HA H 4.109 0.0 1 24 10 10 ALA HB H 1.484 0.0 1 25 11 11 THR HA H 3.817 0.003 1 26 11 11 THR HB H 4.005 0.0 1 27 11 11 THR HG2 H 1.219 0.0 1 28 12 12 GLU HA H 3.558 0.01 1 29 12 12 GLU HG3 H 2.193 0.01 1 30 13 13 LYS HA H 3.886 0.01 1 31 13 13 LYS HB2 H 1.925 0.01 1 32 13 13 LYS HB3 H 1.925 0.01 1 33 14 14 VAL HA H 3.778 0.001 1 34 14 14 VAL HB H 2.185 0.002 1 35 14 14 VAL HG1 H 0.915 0.001 2 36 14 14 VAL HG2 H 1.109 0.0 2 37 15 15 LEU HA H 3.971 0.01 1 38 15 15 LEU HB2 H 1.071 0.01 2 39 15 15 LEU HB3 H 2.017 0.01 2 40 15 15 LEU HG H 1.830 0.01 1 41 15 15 LEU HD1 H 0.828 0.01 1 42 17 17 ALA HA H 4.204 0.01 1 43 17 17 ALA HB H 1.594 0.01 1 44 18 18 LEU HA H 4.174 0.01 1 45 18 18 LEU HB2 H 2.077 0.001 2 46 18 18 LEU HB3 H 1.232 0.018 2 47 18 18 LEU HD1 H 0.700 0.01 2 48 18 18 LEU HD2 H 0.830 0.01 1 49 19 19 TYR HA H 3.976 0.01 1 50 19 19 TYR HB2 H 3.525 0.01 2 51 19 19 TYR HB3 H 2.752 0.01 2 52 19 19 TYR HD1 H 7.119 0.001 3 53 19 19 TYR HD2 H 7.119 0.001 3 54 19 19 TYR HE1 H 6.693 0.001 3 55 19 19 TYR HE2 H 6.693 0.001 3 56 20 20 ALA HA H 3.878 0.001 1 57 20 20 ALA HB H 1.505 0.0 1 58 21 21 GLU HA H 3.984 0.01 1 59 21 21 GLU HG2 H 2.410 0.001 2 60 21 21 GLU HG3 H 1.957 0.0 2 61 22 22 ILE HA H 3.902 0.002 1 62 22 22 ILE HB H 2.077 0.002 1 63 22 22 ILE HG12 H 1.347 0.001 2 64 22 22 ILE HG13 H 1.685 0.01 2 65 22 22 ILE HG2 H 1.022 0.005 1 66 22 22 ILE HD1 H 0.792 0.013 1 67 23 23 LEU HA H 4.129 0.001 1 68 23 23 LEU HB2 H 1.394 0.001 2 69 23 23 LEU HB3 H 1.818 0.009 2 70 23 23 LEU HG H 1.594 0.006 1 71 23 23 LEU HD1 H 0.271 0.001 2 72 23 23 LEU HD2 H 0.675 0.01 1 73 24 24 GLY HA2 H 3.898 0.01 1 74 24 24 GLY HA3 H 3.898 0.01 1 75 25 25 VAL HA H 4.598 0.0 1 76 25 25 VAL HB H 2.147 0.002 1 77 25 25 VAL HG1 H 0.877 0.001 2 78 25 25 VAL HG2 H 0.719 0.001 2 79 26 26 GLU HA H 4.016 0.01 1 80 26 26 GLU HG2 H 2.293 0.01 1 81 27 27 ARG HA H 4.471 0.0 1 82 27 27 ARG HB2 H 1.731 0.01 2 83 27 27 ARG HB3 H 1.664 0.01 2 84 27 27 ARG HG2 H 1.485 0.011 2 85 27 27 ARG HG3 H 1.434 0.016 2 86 27 27 ARG HD2 H 3.128 0.002 1 87 27 27 ARG HD3 H 3.128 0.002 1 88 28 28 VAL HA H 4.090 0.004 1 89 28 28 VAL HB H 2.028 0.006 1 90 28 28 VAL HG1 H 1.054 0.001 2 91 28 28 VAL HG2 H 0.837 0.003 2 92 30 30 VAL HA H 3.570 0.01 1 93 30 30 VAL HB H 2.002 0.01 1 94 30 30 VAL HG1 H 0.827 0.01 1 95 30 30 VAL HG2 H 0.827 0.01 1 96 31 31 ASP HA H 5.046 0.002 1 97 31 31 ASP HB2 H 2.952 0.006 2 98 31 31 ASP HB3 H 2.471 0.02 2 99 32 32 ASP HA H 4.615 0.006 1 100 32 32 ASP HB2 H 2.428 0.012 2 101 32 32 ASP HB3 H 2.947 0.002 2 102 33 33 ALA HA H 4.101 0.01 1 103 33 33 ALA HB H 1.351 0.01 1 104 34 34 PHE HA H 3.973 0.01 1 105 34 34 PHE HB2 H 2.847 0.01 2 106 34 34 PHE HB3 H 3.278 0.01 2 107 34 34 PHE HD1 H 6.539 0.001 3 108 34 34 PHE HD2 H 6.539 0.001 3 109 34 34 PHE HE1 H 6.933 0.001 3 110 34 34 PHE HE2 H 6.933 0.001 3 111 34 34 PHE HZ H 6.899 0.01 1 112 35 35 HIS HA H 4.297 0.0 1 113 35 35 HIS HB2 H 3.139 0.01 2 114 35 35 HIS HB3 H 3.139 0.0 2 115 35 35 HIS HD2 H 7.015 0.001 1 116 35 35 HIS HE1 H 7.486 0.01 1 117 36 36 ASP HA H 4.515 0.0 1 118 36 36 ASP HB2 H 2.706 0.004 1 119 36 36 ASP HB3 H 2.706 0.004 1 120 37 37 LEU H H 7.119 0.01 1 121 37 37 LEU HA H 4.353 0.002 1 122 37 37 LEU HB2 H 1.767 0.007 2 123 37 37 LEU HB3 H 1.577 0.002 2 124 37 37 LEU HG H 1.701 0.01 1 125 37 37 LEU HD1 H 0.917 0.01 2 126 37 37 LEU HD2 H 0.931 0.003 2 127 40 40 SER HB2 H 4.333 0.01 2 128 40 40 SER HB3 H 4.005 0.01 2 129 42 42 ALA HA H 4.210 0.0 1 130 42 42 ALA HB H 1.437 0.0 1 131 43 43 LEU HA H 4.139 0.01 1 132 43 43 LEU HB3 H 1.823 0.01 1 133 43 43 LEU HG H 1.754 0.01 1 134 43 43 LEU HD1 H 0.964 0.0 2 135 43 43 LEU HD2 H 0.930 0.01 2 136 44 44 ALA HA H 3.604 0.005 1 137 44 44 ALA HB H 1.447 0.001 1 138 45 45 MET HA H 4.171 0.002 1 139 45 45 MET HB2 H 2.124 0.004 2 140 45 45 MET HB3 H 2.226 0.004 2 141 45 45 MET HG2 H 2.790 0.004 2 142 45 45 MET HG3 H 2.706 0.006 2 143 45 45 MET HE H 2.124 0.004 1 144 46 46 ARG HA H 4.177 0.003 1 145 46 46 ARG HB2 H 2.040 0.0 1 146 46 46 ARG HB3 H 2.040 0.0 1 147 46 46 ARG HG2 H 1.730 0.01 1 148 46 46 ARG HD2 H 3.281 0.006 1 149 47 47 LEU HA H 3.886 0.01 1 150 47 47 LEU HB2 H 1.925 0.01 2 151 47 47 LEU HB3 H 1.225 0.01 2 152 47 47 LEU HG H 1.310 0.005 1 153 47 47 LEU HD1 H 0.185 0.001 2 154 47 47 LEU HD2 H 0.755 0.001 2 155 48 48 ILE HA H 3.557 0.002 1 156 48 48 ILE HG12 H 1.292 0.001 2 157 48 48 ILE HG13 H 1.503 0.001 2 158 48 48 ILE HG2 H 1.009 0.001 1 159 48 48 ILE HD1 H 0.722 0.002 1 160 49 49 ALA HA H 4.202 0.003 1 161 49 49 ALA HB H 1.530 0.029 1 162 51 51 ILE HA H 3.373 0.002 1 163 51 51 ILE HB H 2.011 0.001 1 164 51 51 ILE HG12 H 0.662 0.0 2 165 51 51 ILE HG13 H 1.939 0.001 2 166 51 51 ILE HG2 H 0.841 0.009 1 167 51 51 ILE HD1 H 0.662 0.0 1 168 52 52 ARG HA H 4.070 0.01 1 169 52 52 ARG HB2 H 1.924 0.01 2 170 52 52 ARG HB3 H 2.019 0.01 2 171 52 52 ARG HG2 H 1.517 0.004 2 172 52 52 ARG HG3 H 1.460 0.01 2 173 52 52 ARG HD2 H 3.057 0.0 1 174 53 53 GLU HA H 3.969 0.01 1 175 53 53 GLU HB2 H 2.271 0.01 2 176 53 53 GLU HB3 H 2.066 0.01 2 177 53 53 GLU HG2 H 2.271 0.0 2 178 53 53 GLU HG3 H 2.526 0.007 2 179 54 54 GLU HA H 4.362 0.002 1 180 54 54 GLU HB2 H 2.159 0.003 2 181 54 54 GLU HB3 H 1.783 0.002 2 182 54 54 GLU HG2 H 2.551 0.001 2 183 54 54 GLU HG3 H 2.328 0.001 2 184 55 55 LEU HA H 4.682 0.002 1 185 55 55 LEU HB2 H 1.609 0.002 2 186 55 55 LEU HB3 H 1.943 0.001 2 187 55 55 LEU HG H 1.508 0.006 1 188 55 55 LEU HD1 H 0.946 0.008 2 189 55 55 LEU HD2 H 0.833 0.002 2 190 57 57 VAL HA H 4.417 0.0 1 191 57 57 VAL HB H 1.685 0.001 1 192 57 57 VAL HG1 H 0.762 0.015 2 193 57 57 VAL HG2 H 0.741 0.002 2 194 58 58 ASP HA H 4.686 0.004 1 195 58 58 ASP HB2 H 2.401 0.011 2 196 58 58 ASP HB3 H 2.556 0.006 2 197 59 59 LEU HA H 4.501 0.001 1 198 59 59 LEU HB2 H 1.069 0.001 2 199 59 59 LEU HB3 H 1.743 0.002 2 200 59 59 LEU HG H 1.396 0.002 1 201 59 59 LEU HD1 H 0.721 0.01 2 202 59 59 LEU HD2 H 0.642 0.019 2 203 60 60 PRO HA H 4.412 0.001 1 204 60 60 PRO HB2 H 2.402 0.001 2 205 60 60 PRO HB3 H 1.762 0.001 2 206 60 60 PRO HD2 H 3.283 0.01 1 207 61 61 ILE HB H 1.713 0.003 1 208 61 61 ILE HG12 H 0.996 0.007 2 209 61 61 ILE HG13 H 1.213 0.004 2 210 61 61 ILE HG2 H 0.879 0.003 1 211 61 61 ILE HD1 H 0.879 0.003 1 212 62 62 ARG HA H 4.059 0.01 1 213 62 62 ARG HB3 H 1.741 0.01 1 214 63 63 GLN HA H 4.023 0.004 1 215 63 63 GLN HB3 H 2.073 0.01 1 216 63 63 GLN HG2 H 2.185 0.01 1 217 63 63 GLN HG3 H 2.185 0.01 1 218 64 64 LEU H H 7.215 0.01 1 219 64 64 LEU HA H 3.862 0.001 1 220 64 64 LEU HB2 H 1.606 0.001 2 221 64 64 LEU HB3 H 1.063 0.009 2 222 64 64 LEU HG H 1.061 0.009 1 223 64 64 LEU HD1 H 0.434 0.0 2 224 64 64 LEU HD2 H 0.191 0.01 1 225 65 65 PHE HA H 4.368 0.002 1 226 65 65 PHE HB2 H 2.958 0.003 2 227 65 65 PHE HB3 H 3.211 0.01 2 228 65 65 PHE HD1 H 7.090 0.003 3 229 65 65 PHE HD2 H 7.090 0.003 3 230 65 65 PHE HE1 H 7.169 0.005 3 231 65 65 PHE HE2 H 7.169 0.005 3 232 65 65 PHE HZ H 7.214 0.001 1 233 66 66 SER HA H 4.372 0.0 1 234 66 66 SER HB2 H 3.970 0.01 2 235 66 66 SER HB3 H 3.937 0.01 2 236 68 68 PRO HA H 5.007 0.0 1 237 68 68 PRO HB2 H 2.362 0.021 2 238 68 68 PRO HB3 H 2.544 0.006 2 239 69 69 THR HA H 5.524 0.01 1 240 69 69 THR HB H 4.692 0.004 1 241 69 69 THR HG2 H 1.030 0.0 1 242 70 70 PRO HA H 3.814 0.01 1 243 70 70 PRO HB2 H 1.596 0.012 2 244 70 70 PRO HB3 H 1.870 0.01 2 245 71 71 ALA HA H 4.129 0.01 1 246 71 71 ALA HB H 1.309 0.01 1 247 73 73 VAL HA H 3.567 0.001 1 248 73 73 VAL HB H 2.072 0.001 1 249 73 73 VAL HG1 H 0.817 0.001 2 250 73 73 VAL HG2 H 1.142 0.001 2 251 74 74 ALA HA H 3.777 0.002 1 252 74 74 ALA HB H 1.430 0.001 1 253 75 75 ARG HA H 4.047 0.001 1 254 75 75 ARG HB2 H 1.867 0.002 1 255 75 75 ARG HG2 H 1.589 0.01 1 256 75 75 ARG HD2 H 3.290 0.001 2 257 75 75 ARG HD3 H 3.154 0.01 2 258 77 77 LEU HA H 3.980 0.001 1 259 77 77 LEU HB2 H 1.844 0.01 2 260 77 77 LEU HB3 H 1.503 0.01 2 261 77 77 LEU HG H 1.958 0.01 1 262 77 77 LEU HD1 H 0.734 0.003 1 263 78 78 ALA HA H 4.169 0.0 1 264 78 78 ALA HB H 1.479 0.001 1 265 83 83 SER HA H 4.319 0.01 1 266 83 83 SER HB2 H 3.812 0.01 1 267 83 83 SER HB3 H 3.812 0.01 1 268 84 84 TRP HA H 4.678 0.01 1 269 84 84 TRP HB2 H 3.257 0.003 1 270 84 84 TRP HB3 H 3.257 0.003 1 271 84 84 TRP HE3 H 7.511 0.001 1 272 84 84 TRP HZ2 H 7.405 0.002 1 273 84 84 TRP HZ3 H 6.999 0.002 1 274 84 84 TRP HH2 H 7.108 0.002 1 275 86 86 HIS HD2 H 6.997 0.01 1 276 87 87 PRO HA H 4.329 0.01 1 277 87 87 PRO HB2 H 2.210 0.01 2 278 87 87 PRO HB3 H 1.763 0.001 2 279 87 87 PRO HG2 H 1.940 0.0 1 280 87 87 PRO HG3 H 1.940 0.0 1 281 89 89 PHE HA H 4.716 0.01 1 282 89 89 PHE HB2 H 3.165 0.01 2 283 89 89 PHE HB3 H 2.960 0.004 2 284 89 89 PHE HD1 H 7.226 0.003 3 285 89 89 PHE HD2 H 7.226 0.003 3 286 89 89 PHE HE1 H 7.285 0.002 3 287 89 89 PHE HE2 H 7.285 0.002 3 288 89 89 PHE HZ H 7.281 0.01 1 289 91 91 LYS HA H 4.105 0.003 1 290 91 91 LYS HB2 H 1.800 0.01 1 291 91 91 LYS HG2 H 1.348 0.0 1 292 91 91 LYS HD3 H 1.665 0.01 1 293 91 91 LYS HE3 H 2.967 0.01 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '3D 1H-13C NOESY' 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 PCP7T _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 5 5 LYS HA H 4.242 0.004 1 2 5 5 LYS HB2 H 1.693 0.004 1 3 5 5 LYS HB3 H 1.693 0.004 1 4 5 5 LYS HG2 H 1.410 0.003 2 5 5 5 LYS HG3 H 1.401 0.007 2 6 5 5 LYS HD2 H 1.623 0.004 1 7 5 5 LYS HD3 H 1.623 0.004 1 8 5 5 LYS HE2 H 2.948 0.005 1 9 5 5 LYS CA C 55.976 0.043 1 10 5 5 LYS CB C 33.178 0.085 1 11 5 5 LYS CG C 24.472 0.013 1 12 5 5 LYS CD C 28.974 0.017 1 13 7 7 PRO HA H 4.334 0.01 1 14 7 7 PRO HB3 H 1.824 0.01 1 15 7 7 PRO CB C 32.053 0.10 1 16 8 8 GLU H H 8.713 0.01 1 17 8 8 GLU HA H 4.368 0.01 1 18 9 9 SER HA H 4.502 0.01 1 19 9 9 SER HB2 H 3.925 0.006 2 20 9 9 SER HB3 H 4.243 0.004 2 21 9 9 SER CB C 64.943 0.026 1 22 11 11 THR H H 8.174 0.01 1 23 11 11 THR HA H 3.803 0.007 1 24 11 11 THR HB H 4.004 0.0 1 25 11 11 THR HG2 H 1.207 0.003 1 26 11 11 THR CA C 66.738 0.10 1 27 11 11 THR CB C 68.152 0.10 1 28 11 11 THR CG2 C 22.331 0.021 1 29 12 12 GLU HA H 3.563 0.01 1 30 12 12 GLU HB2 H 1.719 0.003 2 31 12 12 GLU HB3 H 2.275 0.009 2 32 12 12 GLU HG2 H 1.827 0.0 2 33 12 12 GLU HG3 H 2.202 0.001 2 34 12 12 GLU CB C 29.873 0.01 1 35 12 12 GLU CG C 38.081 0.001 1 36 13 13 LYS H H 8.151 0.007 1 37 13 13 LYS HA H 3.884 0.003 1 38 13 13 LYS HB2 H 1.913 0.011 2 39 13 13 LYS HB3 H 1.903 0.007 2 40 13 13 LYS HG2 H 1.375 0.008 2 41 13 13 LYS HG3 H 1.560 0.001 2 42 13 13 LYS HD2 H 1.599 0.012 2 43 13 13 LYS HD3 H 1.614 0.003 2 44 13 13 LYS HE2 H 2.907 0.001 1 45 13 13 LYS HE3 H 2.907 0.001 1 46 13 13 LYS CA C 60.230 0.019 1 47 13 13 LYS CB C 32.324 0.059 1 48 13 13 LYS CG C 25.572 0.021 1 49 13 13 LYS CD C 29.443 0.033 1 50 13 13 LYS CE C 41.967 0.065 1 51 14 14 VAL H H 7.751 0.002 1 52 14 14 VAL HA H 3.776 0.008 1 53 14 14 VAL HB H 2.181 0.003 1 54 14 14 VAL HG1 H 0.902 0.004 2 55 14 14 VAL HG2 H 1.104 0.001 2 56 14 14 VAL CA C 66.085 0.074 1 57 14 14 VAL CB C 31.857 0.027 1 58 14 14 VAL CG2 C 22.340 0.019 1 59 15 15 LEU H H 8.320 0.01 1 60 15 15 LEU HA H 3.970 0.005 1 61 15 15 LEU HB2 H 1.074 0.001 2 62 15 15 LEU HB3 H 2.000 0.003 2 63 15 15 LEU HG H 1.817 0.01 1 64 15 15 LEU HD1 H 0.814 0.002 1 65 15 15 LEU CA C 58.524 0.10 1 66 15 15 LEU CB C 42.096 0.032 1 67 15 15 LEU CD1 C 23.377 0.006 1 68 16 16 CYS H H 8.520 0.01 1 69 16 16 CYS HA H 3.640 0.01 1 70 16 16 CYS HB3 H 2.972 0.004 1 71 16 16 CYS CB C 26.636 0.036 1 72 17 17 ALA H H 7.621 0.01 1 73 17 17 ALA HA H 4.200 0.01 1 74 17 17 ALA HB H 1.589 0.01 1 75 17 17 ALA CA C 55.224 0.10 1 76 18 18 LEU H H 8.662 0.001 1 77 18 18 LEU HA H 4.222 0.005 1 78 18 18 LEU HB2 H 2.061 0.006 2 79 18 18 LEU HB3 H 1.244 0.003 2 80 18 18 LEU HD1 H 0.698 0.003 2 81 18 18 LEU HD2 H 0.821 0.003 2 82 18 18 LEU CB C 42.269 0.033 1 83 18 18 LEU CD1 C 26.019 0.043 2 84 18 18 LEU CD2 C 23.125 0.089 2 85 19 19 TYR HA H 3.996 0.009 1 86 19 19 TYR HB2 H 2.728 0.009 2 87 19 19 TYR HB3 H 3.512 0.004 2 88 19 19 TYR HD1 H 7.097 0.01 3 89 19 19 TYR HD2 H 7.097 0.01 3 90 19 19 TYR CA C 61.900 0.10 1 91 19 19 TYR CB C 39.408 0.031 1 92 20 20 ALA H H 7.801 0.01 1 93 20 20 ALA HA H 3.867 0.001 1 94 20 20 ALA HB H 1.497 0.01 1 95 20 20 ALA CA C 55.880 0.031 1 96 21 21 GLU H H 8.057 0.005 1 97 21 21 GLU HA H 3.983 0.002 1 98 21 21 GLU HB2 H 2.251 0.01 2 99 21 21 GLU HB3 H 2.288 0.01 2 100 21 21 GLU HG2 H 2.415 0.0 2 101 21 21 GLU HG3 H 1.959 0.005 2 102 21 21 GLU CA C 58.678 0.10 1 103 21 21 GLU CB C 30.357 0.035 1 104 21 21 GLU CG C 35.557 0.025 1 105 22 22 ILE H H 8.287 0.002 1 106 22 22 ILE HA H 3.901 0.01 1 107 22 22 ILE HB H 2.066 0.003 1 108 22 22 ILE HG12 H 1.361 0.01 1 109 22 22 ILE HD1 H 0.810 0.01 1 110 22 22 ILE CB C 37.134 0.037 1 111 22 22 ILE CG1 C 29.008 0.10 1 112 23 23 LEU H H 8.487 0.003 1 113 23 23 LEU HA H 4.119 0.007 1 114 23 23 LEU HB2 H 1.383 0.004 2 115 23 23 LEU HB3 H 1.810 0.008 2 116 23 23 LEU HG H 1.584 0.004 1 117 23 23 LEU HD1 H 0.269 0.006 2 118 23 23 LEU HD2 H 0.668 0.008 2 119 23 23 LEU CA C 55.255 0.10 1 120 23 23 LEU CB C 42.149 0.07 1 121 23 23 LEU CG C 27.114 0.031 1 122 23 23 LEU CD1 C 21.989 0.036 2 123 23 23 LEU CD2 C 26.203 0.031 2 124 24 24 GLY H H 7.853 0.01 1 125 24 24 GLY HA3 H 3.920 0.01 1 126 24 24 GLY CA C 46.727 0.10 1 127 25 25 VAL H H 7.367 0.01 1 128 25 25 VAL HA H 4.597 0.003 1 129 25 25 VAL HB H 2.149 0.001 1 130 25 25 VAL HG1 H 0.871 0.004 2 131 25 25 VAL HG2 H 0.707 0.01 2 132 25 25 VAL CB C 34.194 0.007 1 133 25 25 VAL CG1 C 21.456 0.025 1 134 26 26 GLU H H 8.426 0.01 1 135 26 26 GLU HA H 4.011 0.004 1 136 26 26 GLU HB2 H 1.981 0.001 2 137 26 26 GLU HB3 H 1.982 0.002 2 138 26 26 GLU HG2 H 2.296 0.01 1 139 26 26 GLU CA C 58.797 0.10 1 140 26 26 GLU CB C 30.466 0.028 1 141 26 26 GLU CG C 36.255 0.10 1 142 27 27 ARG H H 7.733 0.01 1 143 27 27 ARG HB2 H 1.712 0.027 2 144 27 27 ARG HB3 H 1.661 0.004 2 145 27 27 ARG HG2 H 1.472 0.01 2 146 27 27 ARG HG3 H 1.444 0.016 2 147 27 27 ARG HD2 H 3.142 0.01 2 148 27 27 ARG HD3 H 3.123 0.005 2 149 27 27 ARG CB C 32.212 0.061 1 150 27 27 ARG CG C 26.464 0.032 1 151 27 27 ARG CD C 43.015 0.10 1 152 28 28 VAL H H 8.345 0.01 1 153 28 28 VAL HA H 4.087 0.01 1 154 28 28 VAL HB H 2.022 0.003 1 155 28 28 VAL HG1 H 1.040 0.002 2 156 28 28 VAL HG2 H 0.826 0.003 2 157 28 28 VAL CA C 61.640 0.10 1 158 28 28 VAL CB C 34.777 0.028 1 159 28 28 VAL CG1 C 21.821 0.035 2 160 28 28 VAL CG2 C 21.847 0.10 2 161 29 29 GLY H H 9.183 0.01 1 162 30 30 VAL H H 8.144 0.001 1 163 30 30 VAL HA H 3.577 0.002 1 164 30 30 VAL HB H 2.019 0.007 1 165 30 30 VAL HG1 H 0.829 0.0 2 166 30 30 VAL HG2 H 0.821 0.01 2 167 30 30 VAL CB C 31.591 0.098 1 168 30 30 VAL CG1 C 21.933 0.018 1 169 31 31 ASP H H 8.145 0.002 1 170 31 31 ASP HA H 5.049 0.01 1 171 31 31 ASP HB2 H 2.951 0.005 2 172 31 31 ASP HB3 H 2.474 0.007 2 173 31 31 ASP CB C 41.192 0.054 1 174 32 32 ASP H H 7.281 0.01 1 175 32 32 ASP HB2 H 2.423 0.01 2 176 32 32 ASP HB3 H 2.950 0.01 2 177 32 32 ASP CB C 41.578 0.10 1 178 33 33 ALA HA H 4.097 0.01 1 179 33 33 ALA HB H 1.328 0.01 1 180 33 33 ALA CA C 51.310 0.10 1 181 34 34 PHE H H 8.388 0.01 1 182 34 34 PHE HA H 3.983 0.01 1 183 34 34 PHE HB2 H 3.254 0.0 2 184 34 34 PHE HB3 H 2.849 0.001 2 185 34 34 PHE CB C 40.037 0.042 1 186 35 35 HIS HA H 4.299 0.006 1 187 35 35 HIS HB2 H 3.142 0.003 1 188 35 35 HIS HB3 H 3.142 0.003 1 189 35 35 HIS CA C 58.645 0.10 1 190 35 35 HIS CB C 29.617 0.10 1 191 37 37 LEU H H 7.107 0.01 1 192 37 37 LEU HA H 4.349 0.01 1 193 37 37 LEU HB2 H 1.766 0.001 2 194 37 37 LEU HB3 H 1.566 0.005 2 195 37 37 LEU HG H 1.703 0.01 1 196 37 37 LEU HD1 H 0.923 0.01 1 197 37 37 LEU HD2 H 0.923 0.01 1 198 37 37 LEU CA C 54.326 0.10 1 199 37 37 LEU CB C 43.336 0.092 1 200 37 37 LEU CD2 C 26.700 0.10 1 201 39 39 GLY HA2 H 2.255 0.01 2 202 39 39 GLY HA3 H 3.093 0.01 2 203 39 39 GLY CA C 46.444 0.10 1 204 40 40 SER H H 6.909 0.01 1 205 41 41 SER HA H 4.797 0.01 1 206 41 41 SER HB2 H 4.319 0.01 2 207 41 41 SER HB3 H 4.015 0.001 2 208 41 41 SER CB C 62.279 0.002 1 209 43 43 LEU H H 7.797 0.002 1 210 43 43 LEU HA H 4.144 0.002 1 211 43 43 LEU HB2 H 1.490 0.004 2 212 43 43 LEU HB3 H 1.823 0.014 2 213 43 43 LEU HG H 1.753 0.01 1 214 43 43 LEU HD1 H 0.957 0.004 2 215 43 43 LEU HD2 H 0.920 0.011 2 216 43 43 LEU CA C 57.248 0.001 1 217 43 43 LEU CB C 41.600 0.059 1 218 43 43 LEU CG C 27.205 0.011 1 219 43 43 LEU CD1 C 25.651 0.054 1 220 44 44 ALA HB H 1.430 0.01 1 221 45 45 MET H H 7.740 0.002 1 222 45 45 MET HA H 4.178 0.004 1 223 45 45 MET HB2 H 2.120 0.008 2 224 45 45 MET HB3 H 2.224 0.01 2 225 45 45 MET HG2 H 2.783 0.017 2 226 45 45 MET HG3 H 2.697 0.012 2 227 45 45 MET HE H 2.110 0.001 1 228 45 45 MET CB C 31.315 0.045 1 229 45 45 MET CG C 31.927 0.012 1 230 46 46 ARG H H 7.289 0.008 1 231 46 46 ARG HA H 4.170 0.005 1 232 46 46 ARG HB2 H 2.030 0.009 2 233 46 46 ARG HB3 H 2.032 0.008 2 234 46 46 ARG HG2 H 1.728 0.003 2 235 46 46 ARG HG3 H 1.854 0.002 2 236 46 46 ARG HD2 H 3.278 0.004 2 237 46 46 ARG HD3 H 3.187 0.014 2 238 46 46 ARG CA C 58.700 0.10 1 239 46 46 ARG CB C 29.842 0.04 1 240 46 46 ARG CG C 27.132 0.06 1 241 46 46 ARG CD C 43.482 0.068 1 242 47 47 LEU H H 8.237 0.003 1 243 47 47 LEU HA H 3.892 0.003 1 244 47 47 LEU HB2 H 1.904 0.005 2 245 47 47 LEU HB3 H 1.232 0.015 2 246 47 47 LEU HG H 1.299 0.01 1 247 47 47 LEU HD1 H 0.174 0.003 2 248 47 47 LEU HD2 H 0.746 0.007 2 249 47 47 LEU CA C 58.206 0.045 1 250 47 47 LEU CB C 41.201 0.058 1 251 47 47 LEU CG C 26.769 0.10 1 252 47 47 LEU CD1 C 26.533 0.038 2 253 47 47 LEU CD2 C 23.433 0.007 2 254 48 48 ILE H H 8.476 0.01 1 255 48 48 ILE HA H 3.552 0.004 1 256 48 48 ILE HB H 1.986 0.005 1 257 48 48 ILE HG12 H 1.289 0.011 2 258 48 48 ILE HG13 H 1.498 0.006 2 259 48 48 ILE HG2 H 1.017 0.004 1 260 48 48 ILE HD1 H 0.713 0.01 1 261 48 48 ILE CA C 65.123 0.068 1 262 48 48 ILE CB C 37.697 0.072 1 263 48 48 ILE CG1 C 29.708 0.055 1 264 49 49 ALA HA H 4.200 0.01 1 265 49 49 ALA HB H 1.566 0.01 1 266 49 49 ALA CA C 55.319 0.10 1 267 50 50 ARG HA H 4.261 0.002 1 268 50 50 ARG HB2 H 2.029 0.01 2 269 50 50 ARG HB3 H 1.899 0.01 2 270 50 50 ARG HD2 H 3.454 0.001 2 271 50 50 ARG HD3 H 3.126 0.012 2 272 50 50 ARG CB C 28.438 0.10 1 273 50 50 ARG CD C 39.755 0.048 1 274 51 51 ILE H H 8.841 0.003 1 275 51 51 ILE HA H 3.368 0.003 1 276 51 51 ILE HB H 2.005 0.003 1 277 51 51 ILE HG12 H 0.657 0.012 2 278 51 51 ILE HG13 H 1.928 0.006 2 279 51 51 ILE HG2 H 0.839 0.005 1 280 51 51 ILE HD1 H 0.651 0.01 1 281 51 51 ILE CA C 66.396 0.039 1 282 51 51 ILE CB C 37.819 0.05 1 283 51 51 ILE CG1 C 30.406 0.047 1 284 52 52 ARG H H 7.837 0.007 1 285 52 52 ARG HA H 4.058 0.008 1 286 52 52 ARG HB2 H 1.930 0.014 2 287 52 52 ARG HB3 H 2.010 0.004 2 288 52 52 ARG HG2 H 1.520 0.01 2 289 52 52 ARG HG3 H 1.481 0.01 2 290 52 52 ARG HD2 H 3.063 0.002 1 291 52 52 ARG CA C 59.511 0.015 1 292 52 52 ARG CB C 29.554 0.077 1 293 52 52 ARG CG C 27.173 0.054 1 294 52 52 ARG CD C 42.952 0.065 1 295 53 53 GLU H H 7.860 0.007 1 296 53 53 GLU HA H 3.969 0.004 1 297 53 53 GLU HB2 H 2.263 0.002 2 298 53 53 GLU HB3 H 2.072 0.004 2 299 53 53 GLU HG2 H 2.270 0.007 2 300 53 53 GLU HG3 H 2.509 0.006 2 301 53 53 GLU CA C 59.098 0.09 1 302 53 53 GLU CB C 30.212 0.065 1 303 53 53 GLU CG C 36.028 0.088 1 304 54 54 GLU H H 8.525 0.004 1 305 54 54 GLU HA H 4.353 0.0 1 306 54 54 GLU HB2 H 2.149 0.004 2 307 54 54 GLU HB3 H 1.782 0.007 2 308 54 54 GLU HG2 H 2.545 0.009 2 309 54 54 GLU HG3 H 2.308 0.006 2 310 54 54 GLU CB C 30.658 0.046 1 311 54 54 GLU CG C 35.453 0.054 1 312 55 55 LEU H H 8.623 0.002 1 313 55 55 LEU HA H 4.679 0.001 1 314 55 55 LEU HB2 H 1.602 0.013 2 315 55 55 LEU HB3 H 1.935 0.002 2 316 55 55 LEU HG H 1.505 0.007 1 317 55 55 LEU HD1 H 0.930 0.013 2 318 55 55 LEU HD2 H 0.827 0.004 2 319 55 55 LEU CB C 43.309 0.048 1 320 55 55 LEU CG C 27.538 0.002 1 321 55 55 LEU CD1 C 23.288 0.015 2 322 55 55 LEU CD2 C 25.850 0.083 2 323 56 56 GLY H H 7.709 0.01 1 324 56 56 GLY HA2 H 3.959 0.01 2 325 56 56 GLY HA3 H 3.953 0.01 2 326 56 56 GLY CA C 46.520 0.10 1 327 57 57 VAL H H 6.536 0.002 1 328 57 57 VAL HA H 4.407 0.001 1 329 57 57 VAL HB H 1.678 0.006 1 330 57 57 VAL HG1 H 0.770 0.01 1 331 57 57 VAL HG2 H 0.770 0.01 1 332 57 57 VAL CB C 35.391 0.043 1 333 57 57 VAL CG1 C 21.338 0.038 1 334 58 58 ASP H H 8.564 0.002 1 335 58 58 ASP HA H 4.671 0.006 1 336 58 58 ASP HB2 H 2.405 0.003 2 337 58 58 ASP HB3 H 2.553 0.001 2 338 58 58 ASP CB C 41.754 0.054 1 339 59 59 LEU H H 8.411 0.001 1 340 59 59 LEU HA H 4.518 0.01 1 341 59 59 LEU HB2 H 1.071 0.005 2 342 59 59 LEU HB3 H 1.731 0.004 2 343 59 59 LEU HG H 1.402 0.004 1 344 59 59 LEU HD1 H 0.657 0.014 1 345 59 59 LEU HD2 H 0.657 0.014 1 346 59 59 LEU CB C 44.218 0.043 1 347 59 59 LEU CG C 26.149 0.10 1 348 59 59 LEU CD2 C 24.571 0.044 1 349 60 60 PRO HA H 4.413 0.01 1 350 60 60 PRO HB2 H 2.406 0.001 2 351 60 60 PRO HB3 H 1.762 0.003 2 352 60 60 PRO HD2 H 3.306 0.01 2 353 60 60 PRO HD3 H 3.846 0.01 2 354 60 60 PRO CB C 32.351 0.016 1 355 60 60 PRO CD C 50.575 0.10 1 356 61 61 ILE H H 8.691 0.001 1 357 61 61 ILE HA H 3.604 0.005 1 358 61 61 ILE HB H 1.719 0.004 1 359 61 61 ILE HG12 H 0.996 0.011 2 360 61 61 ILE HG13 H 1.207 0.003 2 361 61 61 ILE HG2 H 0.837 0.008 1 362 61 61 ILE HD1 H 0.832 0.0 1 363 61 61 ILE CA C 64.898 0.10 1 364 61 61 ILE CB C 37.550 0.055 1 365 61 61 ILE CG1 C 29.207 0.037 1 366 62 62 ARG H H 8.322 0.003 1 367 62 62 ARG HA H 4.054 0.004 1 368 62 62 ARG HB2 H 1.605 0.01 2 369 62 62 ARG HB3 H 1.763 0.03 2 370 62 62 ARG HG2 H 1.627 0.003 1 371 62 62 ARG HG3 H 1.627 0.003 1 372 62 62 ARG HD2 H 3.156 0.005 2 373 62 62 ARG HD3 H 3.156 0.005 2 374 62 62 ARG CA C 58.503 0.015 1 375 62 62 ARG CB C 29.425 0.062 1 376 62 62 ARG CG C 27.179 0.065 1 377 62 62 ARG CD C 43.159 0.0 1 378 63 63 GLN H H 7.482 0.007 1 379 63 63 GLN HA H 4.028 0.012 1 380 63 63 GLN HB2 H 1.943 0.002 2 381 63 63 GLN HB3 H 2.077 0.001 2 382 63 63 GLN HG2 H 2.150 0.01 1 383 63 63 GLN HG3 H 2.150 0.01 1 384 63 63 GLN CA C 57.753 0.10 1 385 63 63 GLN CB C 28.440 0.061 1 386 63 63 GLN CG C 34.100 0.10 1 387 64 64 LEU H H 7.229 0.004 1 388 64 64 LEU HA H 3.857 0.006 1 389 64 64 LEU HB2 H 1.597 0.004 2 390 64 64 LEU HB3 H 1.080 0.002 2 391 64 64 LEU HG H 1.056 0.007 1 392 64 64 LEU HD1 H 0.193 0.003 2 393 64 64 LEU HD2 H 0.432 0.005 2 394 64 64 LEU CA C 57.167 0.065 1 395 64 64 LEU CB C 40.770 0.024 1 396 64 64 LEU CG C 27.208 0.034 1 397 64 64 LEU CD1 C 25.241 0.056 2 398 64 64 LEU CD2 C 23.720 0.038 2 399 65 65 PHE H H 7.408 0.01 1 400 65 65 PHE HA H 4.366 0.003 1 401 65 65 PHE HB2 H 2.952 0.001 2 402 65 65 PHE HB3 H 3.208 0.003 2 403 65 65 PHE HD1 H 7.056 0.01 3 404 65 65 PHE HD2 H 7.056 0.01 3 405 65 65 PHE CB C 37.986 0.027 1 406 66 66 SER H H 7.670 0.01 1 407 66 66 SER HB3 H 3.939 0.01 1 408 66 66 SER CB C 63.406 0.10 1 409 67 67 SER H H 7.744 0.01 1 410 67 67 SER HA H 4.796 0.01 1 411 67 67 SER HB2 H 3.822 0.01 1 412 67 67 SER CB C 64.362 0.10 1 413 68 68 PRO HA H 5.040 0.01 1 414 69 69 THR HA H 5.502 0.01 1 415 69 69 THR HB H 4.674 0.01 1 416 69 69 THR HG2 H 1.023 0.001 1 417 69 69 THR CG2 C 21.236 0.017 1 418 70 70 PRO HA H 3.806 0.01 1 419 70 70 PRO HB2 H 1.596 0.001 2 420 70 70 PRO HB3 H 1.876 0.01 2 421 70 70 PRO HD3 H 3.576 0.002 1 422 70 70 PRO CB C 32.791 0.057 1 423 71 71 ALA H H 8.795 0.01 1 424 71 71 ALA HA H 4.209 0.01 1 425 71 71 ALA HB H 1.300 0.01 1 426 71 71 ALA CA C 55.088 0.10 1 427 72 72 GLY H H 8.186 0.01 1 428 72 72 GLY HA2 H 3.720 0.01 2 429 72 72 GLY HA3 H 4.021 0.003 2 430 72 72 GLY CA C 46.748 0.065 1 431 73 73 VAL H H 9.123 0.005 1 432 73 73 VAL HA H 3.564 0.003 1 433 73 73 VAL HB H 2.062 0.001 1 434 73 73 VAL HG1 H 0.807 0.01 2 435 73 73 VAL HG2 H 1.124 0.01 2 436 73 73 VAL CA C 66.695 0.052 1 437 73 73 VAL CB C 31.346 0.10 1 438 74 74 ALA HA H 3.766 0.01 1 439 74 74 ALA HB H 1.424 0.01 1 440 74 74 ALA CA C 55.776 0.10 1 441 75 75 ARG H H 7.700 0.008 1 442 75 75 ARG HA H 4.043 0.01 1 443 75 75 ARG HB2 H 1.840 0.01 2 444 75 75 ARG HB3 H 1.989 0.005 2 445 75 75 ARG HG2 H 1.580 0.004 2 446 75 75 ARG HG3 H 1.857 0.011 2 447 75 75 ARG HD2 H 3.283 0.003 2 448 75 75 ARG HD3 H 3.154 0.001 2 449 75 75 ARG CA C 59.513 0.067 1 450 75 75 ARG CB C 30.402 0.10 1 451 75 75 ARG CG C 28.097 0.053 1 452 75 75 ARG CD C 43.369 0.089 1 453 77 77 LEU H H 8.461 0.008 1 454 77 77 LEU HA H 3.978 0.01 1 455 77 77 LEU HB2 H 1.839 0.007 2 456 77 77 LEU HB3 H 1.489 0.01 2 457 77 77 LEU HG H 1.945 0.005 1 458 77 77 LEU HD1 H 0.727 0.004 2 459 77 77 LEU HD2 H 0.815 0.01 2 460 77 77 LEU CA C 57.061 0.025 1 461 77 77 LEU CB C 41.236 0.064 1 462 77 77 LEU CG C 26.279 0.025 1 463 77 77 LEU CD1 C 26.293 0.017 2 464 77 77 LEU CD2 C 23.350 0.02 2 465 78 78 ALA H H 7.762 0.01 1 466 78 78 ALA HA H 4.164 0.01 1 467 78 78 ALA CA C 53.840 0.10 1 468 79 79 ALA HA H 4.201 0.01 1 469 79 79 ALA HB H 1.440 0.01 1 470 79 79 ALA CA C 53.377 0.10 1 471 80 80 LYS H H 7.782 0.01 1 472 80 80 LYS HA H 4.235 0.01 1 473 80 80 LYS HB2 H 1.803 0.004 1 474 80 80 LYS HB3 H 1.803 0.004 1 475 80 80 LYS CB C 32.406 0.048 1 476 83 83 SER HA H 4.321 0.01 1 477 83 83 SER HB2 H 3.789 0.01 1 478 83 83 SER HB3 H 3.789 0.01 1 479 83 83 SER CA C 58.791 0.10 1 480 84 84 TRP HA H 4.663 0.01 1 481 84 84 TRP HB2 H 3.241 0.0 1 482 84 84 TRP HB3 H 3.241 0.0 1 483 84 84 TRP HE3 H 7.535 0.01 1 484 84 84 TRP CB C 29.472 0.003 1 485 87 87 PRO HA H 4.324 0.01 1 486 87 87 PRO HB2 H 2.205 0.002 2 487 87 87 PRO HB3 H 1.786 0.03 2 488 87 87 PRO HG2 H 1.977 0.027 1 489 87 87 PRO HG3 H 1.977 0.027 1 490 87 87 PRO CB C 31.951 0.052 1 491 87 87 PRO CG C 27.255 0.10 1 492 88 88 GLN HA H 4.235 0.01 1 493 88 88 GLN HB3 H 1.857 0.01 1 494 88 88 GLN CA C 55.850 0.10 1 495 89 89 PHE HB2 H 3.176 0.01 1 496 89 89 PHE HD1 H 7.227 0.01 3 497 89 89 PHE HD2 H 7.227 0.01 3 498 89 89 PHE CB C 39.433 0.10 1 499 91 91 LYS HB2 H 1.793 0.01 1 500 91 91 LYS HB3 H 1.793 0.01 1 501 91 91 LYS HG3 H 1.391 0.01 1 502 91 91 LYS CB C 33.484 0.10 1 stop_ save_ save_assigned_chem_shift_list_1_2_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PCP7T _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 5 5 LYS HA H 4.232 0.01 1 2 6 6 ALA H H 8.401 0.01 1 3 8 8 GLU H H 8.737 0.01 1 4 8 8 GLU HB3 H 1.909 0.01 1 5 9 9 SER HA H 4.513 0.0 1 6 9 9 SER HB2 H 3.925 0.01 2 7 9 9 SER HB3 H 4.252 0.01 2 8 10 10 ALA HA H 4.091 0.01 1 9 10 10 ALA HB H 1.472 0.01 1 10 11 11 THR HA H 3.795 0.01 1 11 11 11 THR HB H 3.995 0.01 1 12 11 11 THR HG2 H 1.197 0.01 1 13 12 12 GLU H H 8.093 0.001 1 14 12 12 GLU HB2 H 1.719 0.01 2 15 12 12 GLU HB3 H 2.293 0.01 2 16 12 12 GLU HG2 H 1.826 0.01 2 17 12 12 GLU HG3 H 2.206 0.01 2 18 13 13 LYS H H 8.174 0.01 1 19 13 13 LYS HA H 3.873 0.01 1 20 13 13 LYS HB2 H 1.911 0.006 2 21 13 13 LYS HB3 H 1.916 0.01 2 22 13 13 LYS HG2 H 1.379 0.01 1 23 13 13 LYS HE2 H 2.907 0.0 1 24 13 13 LYS HE3 H 2.907 0.0 1 25 14 14 VAL H H 7.761 0.0 1 26 14 14 VAL HA H 3.773 0.01 1 27 14 14 VAL HB H 2.181 0.001 1 28 14 14 VAL HG1 H 0.910 0.0 2 29 14 14 VAL HG2 H 1.108 0.0 2 30 15 15 LEU H H 8.340 0.003 1 31 15 15 LEU HA H 3.971 0.01 1 32 15 15 LEU HB2 H 1.088 0.01 2 33 15 15 LEU HB3 H 2.017 0.01 2 34 15 15 LEU HG H 1.819 0.01 1 35 15 15 LEU HD1 H 0.826 0.01 1 36 16 16 CYS H H 8.535 0.01 1 37 16 16 CYS HB3 H 2.985 0.01 1 38 17 17 ALA H H 7.622 0.002 1 39 17 17 ALA HA H 4.204 0.0 1 40 17 17 ALA HB H 1.591 0.01 1 41 18 18 LEU H H 8.683 0.003 1 42 18 18 LEU HA H 4.192 0.01 1 43 18 18 LEU HB2 H 2.069 0.0 2 44 18 18 LEU HB3 H 1.244 0.01 2 45 18 18 LEU HD1 H 0.700 0.01 2 46 18 18 LEU HD2 H 0.824 0.01 2 47 19 19 TYR H H 9.163 0.01 1 48 19 19 TYR HA H 3.974 0.001 1 49 19 19 TYR HB2 H 2.727 0.0 2 50 19 19 TYR HB3 H 3.493 0.01 2 51 19 19 TYR HD1 H 7.111 0.001 3 52 19 19 TYR HD2 H 7.111 0.001 3 53 19 19 TYR HE1 H 6.684 0.001 3 54 19 19 TYR HE2 H 6.684 0.001 3 55 20 20 ALA H H 7.804 0.001 1 56 20 20 ALA HA H 3.872 0.0 1 57 20 20 ALA HB H 1.499 0.001 1 58 22 22 ILE H H 8.305 0.01 1 59 22 22 ILE HA H 3.878 0.01 1 60 22 22 ILE HB H 2.049 0.01 1 61 22 22 ILE HG13 H 1.694 0.01 1 62 22 22 ILE HG2 H 1.010 0.01 1 63 22 22 ILE HD1 H 0.801 0.01 1 64 23 23 LEU H H 8.490 0.001 1 65 23 23 LEU HA H 4.132 0.002 1 66 23 23 LEU HB2 H 1.388 0.001 2 67 23 23 LEU HB3 H 1.821 0.01 2 68 23 23 LEU HG H 1.586 0.001 1 69 23 23 LEU HD1 H 0.267 0.001 2 70 23 23 LEU HD2 H 0.670 0.005 2 71 24 24 GLY H H 7.844 0.01 1 72 24 24 GLY HA2 H 3.878 0.01 2 73 24 24 GLY HA3 H 3.908 0.01 2 74 25 25 VAL H H 7.378 0.002 1 75 25 25 VAL HA H 4.601 0.001 1 76 25 25 VAL HB H 2.148 0.001 1 77 25 25 VAL HG1 H 0.873 0.001 2 78 25 25 VAL HG2 H 0.712 0.001 2 79 26 26 GLU H H 8.422 0.0 1 80 26 26 GLU HA H 4.017 0.01 1 81 26 26 GLU HB2 H 1.986 0.01 2 82 26 26 GLU HB3 H 1.985 0.001 2 83 27 27 ARG HA H 4.473 0.002 1 84 27 27 ARG HB2 H 1.721 0.01 2 85 27 27 ARG HB3 H 1.673 0.01 2 86 27 27 ARG HG2 H 1.470 0.002 2 87 27 27 ARG HG3 H 1.426 0.006 2 88 27 27 ARG HD2 H 3.130 0.0 1 89 27 27 ARG HD3 H 3.130 0.0 1 90 28 28 VAL H H 8.347 0.003 1 91 28 28 VAL HA H 4.091 0.01 1 92 28 28 VAL HG1 H 1.048 0.01 2 93 28 28 VAL HG2 H 0.830 0.01 2 94 29 29 GLY H H 9.182 0.01 1 95 29 29 GLY HA3 H 4.448 0.01 1 96 30 30 VAL H H 8.159 0.0 1 97 30 30 VAL HA H 3.540 0.01 1 98 30 30 VAL HB H 2.015 0.01 1 99 30 30 VAL HG1 H 0.828 0.0 1 100 30 30 VAL HG2 H 0.828 0.0 1 101 31 31 ASP H H 8.155 0.002 1 102 31 31 ASP HA H 5.051 0.003 1 103 31 31 ASP HB2 H 2.956 0.007 2 104 31 31 ASP HB3 H 2.486 0.0 2 105 32 32 ASP H H 7.295 0.0 1 106 32 32 ASP HB2 H 2.425 0.01 2 107 32 32 ASP HB3 H 2.945 0.01 2 108 33 33 ALA HA H 4.080 0.01 1 109 33 33 ALA HB H 1.325 0.01 1 110 34 34 PHE H H 8.395 0.0 1 111 34 34 PHE HA H 3.980 0.01 1 112 34 34 PHE HB2 H 3.262 0.003 2 113 34 34 PHE HB3 H 2.851 0.001 2 114 34 34 PHE HD1 H 6.541 0.001 3 115 34 34 PHE HD2 H 6.541 0.001 3 116 34 34 PHE HE1 H 6.929 0.001 3 117 34 34 PHE HE2 H 6.929 0.001 3 118 34 34 PHE HZ H 6.877 0.01 1 119 35 35 HIS HA H 4.295 0.001 1 120 35 35 HIS HB2 H 3.141 0.0 2 121 35 35 HIS HB3 H 3.141 0.01 2 122 35 35 HIS HD2 H 7.014 0.0 1 123 36 36 ASP H H 6.888 0.002 1 124 36 36 ASP HA H 4.519 0.001 1 125 36 36 ASP HB2 H 2.749 0.001 2 126 36 36 ASP HB3 H 2.713 0.01 2 127 37 37 LEU H H 7.155 0.01 1 128 37 37 LEU HD2 H 0.911 0.01 1 129 38 38 GLY HA3 H 4.116 0.01 1 130 39 39 GLY H H 7.644 0.0 1 131 39 39 GLY HA2 H 2.246 0.01 2 132 39 39 GLY HA3 H 3.085 0.01 2 133 42 42 ALA HA H 4.196 0.01 1 134 42 42 ALA HB H 1.424 0.01 1 135 43 43 LEU H H 7.806 0.001 1 136 43 43 LEU HA H 4.149 0.01 1 137 43 43 LEU HB2 H 1.439 0.01 2 138 43 43 LEU HB3 H 1.818 0.01 2 139 43 43 LEU HD1 H 0.962 0.004 2 140 43 43 LEU HD2 H 0.909 0.01 2 141 44 44 ALA HB H 1.428 0.01 1 142 45 45 MET H H 7.744 0.0 1 143 45 45 MET HA H 4.163 0.001 1 144 45 45 MET HB2 H 2.124 0.0 2 145 45 45 MET HB3 H 2.231 0.001 2 146 45 45 MET HG2 H 2.787 0.004 2 147 45 45 MET HG3 H 2.708 0.004 2 148 45 45 MET HE H 2.124 0.0 1 149 46 46 ARG H H 7.295 0.01 1 150 46 46 ARG HA H 4.170 0.01 1 151 46 46 ARG HB2 H 2.021 0.01 1 152 46 46 ARG HB3 H 2.021 0.01 1 153 47 47 LEU H H 8.257 0.001 1 154 47 47 LEU HA H 3.894 0.001 1 155 47 47 LEU HB2 H 1.906 0.01 2 156 47 47 LEU HB3 H 1.219 0.01 2 157 47 47 LEU HG H 1.300 0.01 1 158 47 47 LEU HD1 H 0.177 0.001 2 159 47 47 LEU HD2 H 0.798 0.01 2 160 48 48 ILE H H 8.486 0.002 1 161 48 48 ILE HA H 3.552 0.01 1 162 48 48 ILE HB H 1.970 0.01 1 163 48 48 ILE HG12 H 1.298 0.01 2 164 48 48 ILE HG13 H 1.494 0.01 2 165 48 48 ILE HG2 H 1.009 0.01 1 166 48 48 ILE HD1 H 0.727 0.01 1 167 49 49 ALA H H 7.645 0.0 1 168 49 49 ALA HA H 4.198 0.01 1 169 49 49 ALA HB H 1.557 0.01 1 170 50 50 ARG H H 8.030 0.001 1 171 50 50 ARG HA H 4.262 0.01 1 172 50 50 ARG HB2 H 2.031 0.01 2 173 50 50 ARG HB3 H 1.926 0.01 2 174 51 51 ILE H H 8.853 0.002 1 175 51 51 ILE HA H 3.370 0.002 1 176 51 51 ILE HB H 2.006 0.0 1 177 51 51 ILE HG12 H 0.664 0.017 2 178 51 51 ILE HG13 H 1.932 0.006 2 179 51 51 ILE HG2 H 0.843 0.012 1 180 51 51 ILE HD1 H 0.655 0.002 1 181 52 52 ARG H H 7.821 0.01 1 182 52 52 ARG HA H 4.066 0.002 1 183 52 52 ARG HB2 H 1.922 0.01 1 184 52 52 ARG HG2 H 1.514 0.01 2 185 52 52 ARG HG3 H 1.464 0.01 2 186 52 52 ARG HD2 H 3.062 0.002 1 187 53 53 GLU H H 7.866 0.001 1 188 53 53 GLU HA H 3.953 0.01 1 189 53 53 GLU HB2 H 2.263 0.01 1 190 53 53 GLU HG2 H 2.263 0.01 2 191 53 53 GLU HG3 H 2.514 0.01 2 192 54 54 GLU H H 8.524 0.001 1 193 54 54 GLU HA H 4.356 0.01 1 194 54 54 GLU HB3 H 1.781 0.01 1 195 54 54 GLU HG3 H 2.327 0.01 1 196 55 55 LEU H H 8.639 0.001 1 197 55 55 LEU HA H 4.681 0.0 1 198 55 55 LEU HB3 H 1.938 0.01 1 199 55 55 LEU HG H 1.510 0.01 1 200 55 55 LEU HD1 H 0.939 0.003 2 201 55 55 LEU HD2 H 0.836 0.01 2 202 56 56 GLY H H 7.711 0.0 1 203 56 56 GLY HA2 H 3.957 0.01 2 204 56 56 GLY HA3 H 3.951 0.0 2 205 57 57 VAL H H 6.537 0.003 1 206 57 57 VAL HA H 4.419 0.01 1 207 57 57 VAL HB H 1.680 0.01 1 208 57 57 VAL HG1 H 0.740 0.01 1 209 57 57 VAL HG2 H 0.740 0.01 1 210 58 58 ASP H H 8.573 0.0 1 211 58 58 ASP HA H 4.688 0.01 1 212 58 58 ASP HB2 H 2.389 0.01 2 213 58 58 ASP HB3 H 2.552 0.01 2 214 59 59 LEU H H 8.433 0.001 1 215 59 59 LEU HA H 4.512 0.01 1 216 59 59 LEU HB2 H 1.070 0.01 2 217 59 59 LEU HB3 H 1.739 0.01 2 218 59 59 LEU HD1 H 0.701 0.01 2 219 59 59 LEU HD2 H 0.608 0.01 2 220 60 60 PRO HA H 4.401 0.01 1 221 60 60 PRO HB2 H 2.382 0.01 1 222 60 60 PRO HD2 H 3.291 0.01 1 223 61 61 ILE H H 8.697 0.004 1 224 61 61 ILE HB H 1.725 0.01 1 225 61 61 ILE HG12 H 0.993 0.01 1 226 61 61 ILE HG2 H 0.874 0.001 1 227 61 61 ILE HD1 H 0.874 0.001 1 228 62 62 ARG H H 8.334 0.002 1 229 62 62 ARG HA H 4.061 0.01 1 230 62 62 ARG HB2 H 1.618 0.019 2 231 62 62 ARG HB3 H 1.744 0.01 2 232 62 62 ARG HG2 H 1.650 0.005 1 233 62 62 ARG HG3 H 1.650 0.005 1 234 62 62 ARG HD2 H 3.152 0.001 1 235 62 62 ARG HD3 H 3.152 0.001 1 236 63 63 GLN H H 7.482 0.0 1 237 63 63 GLN HA H 4.032 0.01 1 238 63 63 GLN HB2 H 1.985 0.01 2 239 63 63 GLN HB3 H 2.073 0.01 2 240 63 63 GLN HE21 H 7.737 0.01 1 241 64 64 LEU H H 7.243 0.001 1 242 64 64 LEU HA H 3.861 0.002 1 243 64 64 LEU HB2 H 1.601 0.01 2 244 64 64 LEU HB3 H 1.075 0.01 2 245 64 64 LEU HG H 1.030 0.01 1 246 64 64 LEU HD1 H 0.189 0.01 2 247 64 64 LEU HD2 H 0.434 0.01 2 248 65 65 PHE H H 7.414 0.0 1 249 65 65 PHE HA H 4.366 0.001 1 250 65 65 PHE HB2 H 2.956 0.002 2 251 65 65 PHE HB3 H 3.217 0.01 2 252 65 65 PHE HD1 H 7.091 0.01 3 253 65 65 PHE HD2 H 7.091 0.01 3 254 65 65 PHE HE1 H 7.168 0.005 3 255 65 65 PHE HE2 H 7.168 0.005 3 256 65 65 PHE HZ H 7.211 0.01 1 257 66 66 SER H H 7.663 0.0 1 258 66 66 SER HA H 4.370 0.01 1 259 66 66 SER HB2 H 3.970 0.01 1 260 67 67 SER H H 7.745 0.01 1 261 68 68 PRO HB2 H 2.369 0.01 2 262 68 68 PRO HB3 H 2.523 0.01 2 263 68 68 PRO HD3 H 3.792 0.01 1 264 69 69 THR H H 8.244 0.001 1 265 69 69 THR HA H 5.514 0.003 1 266 69 69 THR HB H 4.686 0.001 1 267 69 69 THR HG2 H 1.011 0.01 1 268 70 70 PRO HB2 H 1.585 0.01 2 269 70 70 PRO HB3 H 1.850 0.01 2 270 70 70 PRO HG2 H 2.000 0.01 1 271 70 70 PRO HG3 H 2.000 0.01 1 272 70 70 PRO HD2 H 3.540 0.01 1 273 70 70 PRO HD3 H 3.540 0.01 1 274 71 71 ALA H H 8.809 0.0 1 275 71 71 ALA HA H 4.129 0.01 1 276 71 71 ALA HB H 1.307 0.0 1 277 72 72 GLY H H 8.192 0.01 1 278 72 72 GLY HA3 H 4.029 0.01 1 279 73 73 VAL H H 9.124 0.01 1 280 73 73 VAL HG2 H 1.121 0.01 1 281 74 74 ALA H H 8.667 0.01 1 282 74 74 ALA HB H 1.425 0.01 1 283 75 75 ARG H H 7.698 0.0 1 284 75 75 ARG HA H 4.043 0.01 1 285 75 75 ARG HB3 H 1.999 0.01 1 286 75 75 ARG HG2 H 1.587 0.006 2 287 75 75 ARG HG3 H 1.864 0.01 2 288 75 75 ARG HD2 H 3.287 0.005 2 289 75 75 ARG HD3 H 3.152 0.01 2 290 76 76 ALA H H 7.877 0.01 1 291 76 76 ALA HA H 4.152 0.01 1 292 76 76 ALA HB H 1.469 0.01 1 293 77 77 LEU H H 8.469 0.002 1 294 77 77 LEU HB2 H 1.843 0.01 2 295 77 77 LEU HB3 H 1.477 0.01 2 296 77 77 LEU HG H 1.961 0.01 1 297 77 77 LEU HD1 H 0.728 0.01 1 298 78 78 ALA H H 7.776 0.0 1 299 78 78 ALA HA H 4.167 0.01 1 300 78 78 ALA HB H 1.482 0.01 1 301 80 80 LYS HA H 4.225 0.01 1 302 81 81 SER H H 7.890 0.01 1 303 82 82 ALA H H 7.805 0.01 1 304 82 82 ALA HB H 1.500 0.01 1 305 84 84 TRP H H 7.790 0.01 1 306 84 84 TRP HA H 4.675 0.01 1 307 84 84 TRP HB2 H 3.257 0.003 1 308 84 84 TRP HB3 H 3.257 0.003 1 309 84 84 TRP HE3 H 7.414 0.01 1 310 84 84 TRP HH2 H 7.170 0.01 1 311 89 89 PHE HA H 4.645 0.01 1 312 89 89 PHE HD1 H 7.228 0.002 3 313 89 89 PHE HD2 H 7.228 0.002 3 314 89 89 PHE HE1 H 7.284 0.01 3 315 89 89 PHE HE2 H 7.284 0.01 3 316 89 89 PHE HZ H 7.284 0.01 1 stop_ save_ save_assigned_chem_shift_list_1_2_3_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '3D 1H-15N NOESY' 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 PCP7T _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 4 4 ALA HA H 4.246 0.01 1 2 5 5 LYS H H 8.266 0.01 1 3 5 5 LYS HA H 4.230 0.01 1 4 5 5 LYS HD2 H 1.648 0.01 1 5 5 5 LYS HD3 H 1.648 0.01 1 6 5 5 LYS N N 121.859 0.10 1 7 6 6 ALA H H 8.403 0.01 1 8 6 6 ALA HB H 1.349 0.01 1 9 6 6 ALA N N 128.007 0.10 1 10 7 7 PRO HA H 4.333 0.01 1 11 7 7 PRO HB2 H 2.190 0.01 2 12 7 7 PRO HB3 H 1.837 0.01 2 13 8 8 GLU H H 8.724 0.002 1 14 8 8 GLU HA H 4.377 0.01 1 15 8 8 GLU HB2 H 2.009 0.01 2 16 8 8 GLU HB3 H 1.903 0.01 2 17 8 8 GLU N N 121.734 0.042 1 18 9 9 SER H H 8.709 0.01 1 19 9 9 SER HB2 H 3.927 0.01 1 20 9 9 SER N N 118.068 0.10 1 21 10 10 ALA HA H 4.103 0.01 1 22 11 11 THR HA H 3.788 0.01 1 23 11 11 THR HB H 4.019 0.01 1 24 11 11 THR HG2 H 1.194 0.01 1 25 12 12 GLU H H 8.085 0.001 1 26 12 12 GLU HA H 3.564 0.01 1 27 12 12 GLU HB2 H 1.713 0.01 2 28 12 12 GLU HB3 H 2.284 0.01 2 29 12 12 GLU HG2 H 1.826 0.01 2 30 12 12 GLU HG3 H 2.186 0.01 2 31 12 12 GLU N N 121.145 0.038 1 32 13 13 LYS H H 8.155 0.001 1 33 13 13 LYS HA H 3.877 0.01 1 34 13 13 LYS HB2 H 1.903 0.01 1 35 13 13 LYS HB3 H 1.903 0.01 1 36 13 13 LYS HG2 H 1.372 0.01 2 37 13 13 LYS HG3 H 1.561 0.01 2 38 13 13 LYS HD2 H 1.589 0.01 1 39 13 13 LYS HD3 H 1.589 0.01 1 40 13 13 LYS N N 118.947 0.009 1 41 14 14 VAL H H 7.751 0.0 1 42 14 14 VAL HA H 3.770 0.01 1 43 14 14 VAL HB H 2.172 0.01 1 44 14 14 VAL HG1 H 0.895 0.01 2 45 14 14 VAL HG2 H 1.095 0.01 2 46 14 14 VAL N N 120.951 0.012 1 47 15 15 LEU H H 8.330 0.001 1 48 15 15 LEU HA H 3.957 0.01 1 49 15 15 LEU HB2 H 1.093 0.01 2 50 15 15 LEU HB3 H 1.994 0.01 2 51 15 15 LEU HG H 1.813 0.01 1 52 15 15 LEU HD1 H 0.826 0.01 1 53 15 15 LEU N N 118.960 0.018 1 54 16 16 CYS H H 8.520 0.0 1 55 16 16 CYS HA H 3.632 0.01 1 56 16 16 CYS HB3 H 2.964 0.01 1 57 16 16 CYS N N 116.895 0.012 1 58 17 17 ALA H H 7.608 0.0 1 59 17 17 ALA HA H 4.191 0.01 1 60 17 17 ALA HB H 1.581 0.01 1 61 17 17 ALA N N 123.072 0.011 1 62 18 18 LEU H H 8.672 0.001 1 63 18 18 LEU HA H 4.198 0.01 1 64 18 18 LEU HB2 H 2.058 0.01 2 65 18 18 LEU HB3 H 1.238 0.01 2 66 18 18 LEU HD1 H 0.687 0.01 2 67 18 18 LEU HD2 H 0.815 0.01 2 68 18 18 LEU N N 120.535 0.016 1 69 19 19 TYR H H 9.148 0.003 1 70 19 19 TYR HA H 3.959 0.01 1 71 19 19 TYR HB2 H 2.730 0.01 2 72 19 19 TYR HB3 H 3.504 0.01 2 73 19 19 TYR HD1 H 7.095 0.01 3 74 19 19 TYR HD2 H 7.095 0.01 3 75 19 19 TYR N N 120.622 0.019 1 76 20 20 ALA H H 7.795 0.0 1 77 20 20 ALA HA H 3.870 0.01 1 78 20 20 ALA HB H 1.488 0.01 1 79 20 20 ALA N N 120.017 0.001 1 80 21 21 GLU H H 8.052 0.001 1 81 21 21 GLU HA H 3.980 0.01 1 82 21 21 GLU HB2 H 2.261 0.01 1 83 21 21 GLU HB3 H 2.261 0.01 1 84 21 21 GLU HG2 H 2.404 0.01 2 85 21 21 GLU HG3 H 1.952 0.01 2 86 21 21 GLU N N 118.168 0.019 1 87 22 22 ILE H H 8.295 0.001 1 88 22 22 ILE HA H 3.890 0.01 1 89 22 22 ILE HB H 2.059 0.01 1 90 22 22 ILE HG12 H 1.337 0.01 2 91 22 22 ILE HG13 H 1.681 0.01 2 92 22 22 ILE HG2 H 0.990 0.01 1 93 22 22 ILE HD1 H 0.790 0.01 1 94 22 22 ILE N N 118.484 0.01 1 95 23 23 LEU H H 8.482 0.001 1 96 23 23 LEU HA H 4.119 0.01 1 97 23 23 LEU HB2 H 1.364 0.01 2 98 23 23 LEU HB3 H 1.807 0.01 2 99 23 23 LEU HG H 1.574 0.01 1 100 23 23 LEU HD1 H 0.255 0.01 2 101 23 23 LEU HD2 H 0.664 0.01 2 102 23 23 LEU N N 116.505 0.016 1 103 24 24 GLY H H 7.851 0.01 1 104 24 24 GLY HA2 H 3.909 0.01 1 105 24 24 GLY HA3 H 3.909 0.01 1 106 24 24 GLY N N 108.673 0.10 1 107 25 25 VAL H H 7.367 0.001 1 108 25 25 VAL HA H 4.593 0.01 1 109 25 25 VAL HB H 2.133 0.01 1 110 25 25 VAL HG1 H 0.860 0.01 2 111 25 25 VAL HG2 H 0.703 0.01 2 112 25 25 VAL N N 112.454 0.013 1 113 26 26 GLU H H 8.416 0.001 1 114 26 26 GLU HA H 3.998 0.01 1 115 26 26 GLU HB2 H 1.977 0.01 1 116 26 26 GLU HB3 H 1.977 0.01 1 117 26 26 GLU HG2 H 2.290 0.01 1 118 26 26 GLU N N 120.059 0.033 1 119 27 27 ARG H H 7.719 0.0 1 120 27 27 ARG HA H 4.461 0.01 1 121 27 27 ARG HB2 H 1.718 0.01 2 122 27 27 ARG HB3 H 1.655 0.01 2 123 27 27 ARG HG2 H 1.489 0.01 2 124 27 27 ARG HG3 H 1.468 0.01 2 125 27 27 ARG N N 115.474 0.029 1 126 28 28 VAL H H 8.339 0.001 1 127 28 28 VAL HA H 4.073 0.01 1 128 28 28 VAL HB H 2.019 0.01 1 129 28 28 VAL HG1 H 1.026 0.01 2 130 28 28 VAL HG2 H 0.846 0.024 2 131 28 28 VAL N N 123.758 0.048 1 132 29 29 GLY H H 9.184 0.0 1 133 29 29 GLY HA2 H 3.669 0.01 2 134 29 29 GLY HA3 H 4.455 0.01 2 135 29 29 GLY N N 115.346 0.006 1 136 30 30 VAL H H 8.143 0.001 1 137 30 30 VAL HA H 3.574 0.01 1 138 30 30 VAL HB H 2.005 0.01 1 139 30 30 VAL HG1 H 0.820 0.01 1 140 30 30 VAL HG2 H 0.820 0.01 1 141 30 30 VAL N N 112.020 0.013 1 142 31 31 ASP H H 8.139 0.001 1 143 31 31 ASP HA H 5.035 0.01 1 144 31 31 ASP HB2 H 2.948 0.01 2 145 31 31 ASP HB3 H 2.474 0.01 2 146 31 31 ASP N N 116.073 0.021 1 147 32 32 ASP H H 7.286 0.001 1 148 32 32 ASP HA H 4.610 0.01 1 149 32 32 ASP HB2 H 2.419 0.01 2 150 32 32 ASP HB3 H 2.938 0.01 2 151 32 32 ASP N N 122.708 0.007 1 152 33 33 ALA H H 8.814 0.001 1 153 33 33 ALA HA H 4.035 0.01 1 154 33 33 ALA HB H 1.330 0.01 1 155 33 33 ALA N N 123.419 0.054 1 156 34 34 PHE H H 8.390 0.001 1 157 34 34 PHE HA H 3.970 0.01 1 158 34 34 PHE HB2 H 3.257 0.01 2 159 34 34 PHE HB3 H 2.833 0.01 2 160 34 34 PHE HD1 H 6.579 0.01 3 161 34 34 PHE HD2 H 6.579 0.01 3 162 34 34 PHE HZ H 6.883 0.01 1 163 34 34 PHE N N 121.124 0.016 1 164 35 35 HIS H H 8.186 0.01 1 165 35 35 HIS N N 113.891 0.10 1 166 36 36 ASP H H 6.870 0.01 1 167 36 36 ASP HA H 4.520 0.01 1 168 36 36 ASP HB2 H 2.709 0.01 1 169 36 36 ASP HB3 H 2.709 0.01 1 170 37 37 LEU H H 7.117 0.004 1 171 37 37 LEU HA H 4.351 0.01 1 172 37 37 LEU HB2 H 1.755 0.01 2 173 37 37 LEU HB3 H 1.562 0.01 2 174 37 37 LEU HG H 1.692 0.01 1 175 37 37 LEU HD1 H 0.902 0.01 2 176 37 37 LEU HD2 H 0.899 0.01 2 177 37 37 LEU N N 119.054 0.046 1 178 38 38 GLY H H 7.496 0.0 1 179 38 38 GLY HA2 H 3.648 0.01 2 180 38 38 GLY HA3 H 4.138 0.01 2 181 38 38 GLY N N 104.907 0.016 1 182 39 39 GLY H H 7.636 0.003 1 183 39 39 GLY HA2 H 2.237 0.01 2 184 39 39 GLY HA3 H 3.074 0.01 2 185 39 39 GLY N N 107.221 0.017 1 186 40 40 SER H H 6.865 0.01 1 187 40 40 SER N N 116.728 0.10 1 188 41 41 SER HA H 4.796 0.01 1 189 41 41 SER HB2 H 4.322 0.01 1 190 42 42 ALA HB H 1.443 0.01 1 191 43 43 LEU H H 7.794 0.0 1 192 43 43 LEU HA H 4.147 0.01 1 193 43 43 LEU HB2 H 1.443 0.01 2 194 43 43 LEU HB3 H 1.760 0.01 2 195 43 43 LEU HG H 1.770 0.01 1 196 43 43 LEU HD1 H 0.929 0.01 1 197 43 43 LEU HD2 H 0.929 0.01 1 198 43 43 LEU N N 118.525 0.012 1 199 44 44 ALA H H 8.802 0.001 1 200 44 44 ALA HA H 3.598 0.01 1 201 44 44 ALA HB H 1.438 0.01 1 202 44 44 ALA N N 123.546 0.007 1 203 45 45 MET H H 7.733 0.001 1 204 45 45 MET HA H 4.162 0.01 1 205 45 45 MET HB2 H 2.120 0.01 2 206 45 45 MET HB3 H 2.223 0.01 2 207 45 45 MET HG2 H 2.785 0.01 2 208 45 45 MET HG3 H 2.687 0.01 2 209 45 45 MET HE H 2.120 0.01 1 210 45 45 MET N N 114.876 0.023 1 211 46 46 ARG H H 7.286 0.001 1 212 46 46 ARG HA H 4.162 0.01 1 213 46 46 ARG HB2 H 2.024 0.01 1 214 46 46 ARG HB3 H 2.024 0.01 1 215 46 46 ARG HG2 H 1.719 0.01 2 216 46 46 ARG HG3 H 1.842 0.01 2 217 46 46 ARG HD2 H 3.281 0.01 1 218 46 46 ARG N N 120.157 0.021 1 219 47 47 LEU H H 8.242 0.001 1 220 47 47 LEU HA H 3.878 0.01 1 221 47 47 LEU HB2 H 1.894 0.01 2 222 47 47 LEU HB3 H 1.209 0.01 2 223 47 47 LEU HG H 1.289 0.01 1 224 47 47 LEU HD1 H 0.165 0.01 2 225 47 47 LEU HD2 H 0.763 0.01 2 226 47 47 LEU N N 121.213 0.025 1 227 48 48 ILE H H 8.473 0.001 1 228 48 48 ILE HA H 3.559 0.01 1 229 48 48 ILE HB H 2.010 0.01 1 230 48 48 ILE HG12 H 1.285 0.01 2 231 48 48 ILE HG13 H 1.494 0.01 2 232 48 48 ILE HG2 H 1.000 0.01 1 233 48 48 ILE HD1 H 0.703 0.01 1 234 48 48 ILE N N 118.829 0.052 1 235 49 49 ALA H H 7.633 0.0 1 236 49 49 ALA HA H 4.182 0.01 1 237 49 49 ALA HB H 1.548 0.01 1 238 49 49 ALA N N 123.861 0.006 1 239 50 50 ARG H H 8.022 0.002 1 240 50 50 ARG HA H 4.222 0.01 1 241 50 50 ARG HB2 H 2.013 0.01 2 242 50 50 ARG HB3 H 1.906 0.01 2 243 50 50 ARG HD2 H 3.463 0.01 2 244 50 50 ARG HD3 H 3.110 0.01 2 245 50 50 ARG N N 118.738 0.035 1 246 51 51 ILE H H 8.842 0.002 1 247 51 51 ILE HA H 3.362 0.01 1 248 51 51 ILE HB H 1.957 0.054 1 249 51 51 ILE HG12 H 0.648 0.01 2 250 51 51 ILE HG13 H 1.903 0.01 2 251 51 51 ILE HG2 H 0.827 0.01 1 252 51 51 ILE HD1 H 0.648 0.01 1 253 51 51 ILE N N 121.144 0.035 1 254 52 52 ARG H H 7.828 0.002 1 255 52 52 ARG HA H 4.060 0.01 1 256 52 52 ARG HB2 H 1.927 0.01 2 257 52 52 ARG HB3 H 2.011 0.01 2 258 52 52 ARG HG2 H 1.496 0.01 1 259 52 52 ARG HG3 H 1.496 0.01 1 260 52 52 ARG HD2 H 3.050 0.01 1 261 52 52 ARG N N 121.295 0.062 1 262 53 53 GLU H H 7.862 0.001 1 263 53 53 GLU HA H 3.956 0.01 1 264 53 53 GLU HB2 H 2.254 0.01 2 265 53 53 GLU HB3 H 2.041 0.01 2 266 53 53 GLU HG2 H 2.254 0.01 2 267 53 53 GLU HG3 H 2.509 0.01 2 268 53 53 GLU N N 118.954 0.007 1 269 54 54 GLU H H 8.513 0.001 1 270 54 54 GLU HA H 4.344 0.01 1 271 54 54 GLU HB2 H 2.129 0.01 2 272 54 54 GLU HB3 H 1.772 0.01 2 273 54 54 GLU HG2 H 2.549 0.01 2 274 54 54 GLU HG3 H 2.319 0.01 2 275 54 54 GLU N N 114.503 0.03 1 276 55 55 LEU H H 8.627 0.002 1 277 55 55 LEU HA H 4.673 0.01 1 278 55 55 LEU HB2 H 1.591 0.01 2 279 55 55 LEU HB3 H 1.933 0.01 2 280 55 55 LEU HG H 1.500 0.01 1 281 55 55 LEU HD1 H 0.929 0.01 2 282 55 55 LEU HD2 H 0.822 0.01 2 283 55 55 LEU N N 115.669 0.013 1 284 56 56 GLY H H 7.702 0.01 1 285 56 56 GLY HA2 H 3.946 0.01 1 286 56 56 GLY HA3 H 3.946 0.01 1 287 56 56 GLY N N 107.969 0.10 1 288 57 57 VAL H H 6.525 0.0 1 289 57 57 VAL HA H 4.403 0.01 1 290 57 57 VAL HB H 1.667 0.01 1 291 57 57 VAL HG1 H 0.757 0.01 2 292 57 57 VAL HG2 H 0.734 0.01 2 293 57 57 VAL N N 113.303 0.006 1 294 58 58 ASP H H 8.558 0.001 1 295 58 58 ASP HA H 4.674 0.01 1 296 58 58 ASP HB2 H 2.398 0.01 2 297 58 58 ASP HB3 H 2.546 0.01 2 298 58 58 ASP N N 124.650 0.015 1 299 59 59 LEU H H 8.419 0.002 1 300 59 59 LEU HA H 4.513 0.01 1 301 59 59 LEU HB2 H 1.039 0.01 2 302 59 59 LEU HB3 H 1.727 0.01 2 303 59 59 LEU HG H 1.373 0.01 1 304 59 59 LEU HD1 H 0.673 0.01 2 305 59 59 LEU HD2 H 0.648 0.01 2 306 59 59 LEU N N 127.500 0.06 1 307 60 60 PRO HA H 4.375 0.01 1 308 60 60 PRO HB2 H 2.403 0.01 2 309 60 60 PRO HB3 H 1.758 0.01 2 310 60 60 PRO HD3 H 3.845 0.01 1 311 61 61 ILE H H 8.683 0.005 1 312 61 61 ILE HA H 3.603 0.01 1 313 61 61 ILE HB H 1.718 0.01 1 314 61 61 ILE HG12 H 0.974 0.01 2 315 61 61 ILE HG13 H 1.203 0.01 2 316 61 61 ILE HG2 H 0.860 0.01 1 317 61 61 ILE HD1 H 0.860 0.01 1 318 61 61 ILE N N 126.306 0.082 1 319 62 62 ARG H H 8.320 0.001 1 320 62 62 ARG HA H 4.051 0.01 1 321 62 62 ARG HB2 H 1.611 0.01 2 322 62 62 ARG HB3 H 1.758 0.01 2 323 62 62 ARG HG2 H 1.611 0.01 1 324 62 62 ARG HG3 H 1.611 0.01 1 325 62 62 ARG HD2 H 3.140 0.01 1 326 62 62 ARG HD3 H 3.140 0.01 1 327 62 62 ARG N N 118.155 0.02 1 328 63 63 GLN H H 7.471 0.001 1 329 63 63 GLN HA H 4.025 0.01 1 330 63 63 GLN HB2 H 1.941 0.01 2 331 63 63 GLN HB3 H 2.071 0.01 2 332 63 63 GLN HG2 H 2.162 0.014 1 333 63 63 GLN HG3 H 2.162 0.014 1 334 63 63 GLN HE21 H 7.740 0.01 1 335 63 63 GLN HE22 H 7.072 0.001 1 336 63 63 GLN N N 118.017 0.032 1 337 63 63 GLN NE2 N 114.605 0.01 1 338 64 64 LEU H H 7.232 0.0 1 339 64 64 LEU HA H 3.845 0.01 1 340 64 64 LEU HB2 H 1.592 0.01 2 341 64 64 LEU HB3 H 1.058 0.01 2 342 64 64 LEU HG H 1.058 0.01 1 343 64 64 LEU HD1 H 0.178 0.01 1 344 64 64 LEU N N 119.771 0.06 1 345 65 65 PHE H H 7.405 0.002 1 346 65 65 PHE HA H 4.358 0.01 1 347 65 65 PHE HB2 H 2.947 0.01 2 348 65 65 PHE HB3 H 3.199 0.01 2 349 65 65 PHE HD1 H 7.096 0.01 3 350 65 65 PHE HD2 H 7.096 0.01 3 351 65 65 PHE N N 112.397 0.017 1 352 66 66 SER H H 7.648 0.001 1 353 66 66 SER HA H 4.362 0.01 1 354 66 66 SER HB2 H 3.950 0.01 1 355 66 66 SER HB3 H 3.950 0.01 1 356 66 66 SER N N 113.908 0.01 1 357 67 67 SER H H 7.737 0.008 1 358 67 67 SER HA H 4.798 0.01 1 359 67 67 SER HB2 H 3.810 0.01 2 360 67 67 SER HB3 H 3.650 0.01 2 361 67 67 SER N N 115.338 0.042 1 362 68 68 PRO HA H 4.997 0.01 1 363 68 68 PRO HB2 H 2.361 0.01 2 364 68 68 PRO HB3 H 2.533 0.01 2 365 68 68 PRO HD2 H 3.422 0.01 2 366 68 68 PRO HD3 H 3.810 0.01 2 367 69 69 THR H H 8.227 0.001 1 368 69 69 THR HA H 5.501 0.01 1 369 69 69 THR HB H 4.676 0.01 1 370 69 69 THR HG2 H 1.016 0.01 1 371 69 69 THR N N 119.015 0.019 1 372 70 70 PRO HA H 3.763 0.01 1 373 70 70 PRO HB2 H 1.568 0.01 2 374 70 70 PRO HB3 H 1.857 0.01 2 375 70 70 PRO HG2 H 1.997 0.01 1 376 70 70 PRO HG3 H 1.997 0.01 1 377 70 70 PRO HD2 H 3.540 0.01 2 378 70 70 PRO HD3 H 3.577 0.01 2 379 71 71 ALA H H 8.792 0.0 1 380 71 71 ALA HA H 4.109 0.01 1 381 71 71 ALA HB H 1.295 0.01 1 382 71 71 ALA N N 116.012 0.0 1 383 72 72 GLY H H 8.180 0.001 1 384 72 72 GLY HA2 H 3.715 0.01 2 385 72 72 GLY HA3 H 4.022 0.01 2 386 72 72 GLY N N 108.888 0.002 1 387 73 73 VAL H H 9.120 0.001 1 388 73 73 VAL HA H 3.558 0.01 1 389 73 73 VAL HB H 2.065 0.01 1 390 73 73 VAL HG1 H 0.807 0.01 2 391 73 73 VAL HG2 H 1.125 0.01 2 392 73 73 VAL N N 126.348 0.02 1 393 74 74 ALA H H 8.651 0.0 1 394 74 74 ALA HA H 3.763 0.01 1 395 74 74 ALA HB H 1.414 0.01 1 396 74 74 ALA N N 121.416 0.004 1 397 75 75 ARG H H 7.684 0.0 1 398 75 75 ARG HA H 4.031 0.01 1 399 75 75 ARG HB2 H 1.856 0.01 2 400 75 75 ARG HB3 H 1.986 0.01 2 401 75 75 ARG HG2 H 1.580 0.01 2 402 75 75 ARG HG3 H 1.837 0.01 2 403 75 75 ARG N N 117.984 0.027 1 404 76 76 ALA H H 7.867 0.001 1 405 76 76 ALA HA H 4.152 0.01 1 406 76 76 ALA HB H 1.455 0.01 1 407 76 76 ALA N N 123.500 0.007 1 408 77 77 LEU H H 8.456 0.001 1 409 77 77 LEU HA H 3.964 0.01 1 410 77 77 LEU HB2 H 1.831 0.01 2 411 77 77 LEU HB3 H 1.493 0.01 2 412 77 77 LEU HG H 1.943 0.01 1 413 77 77 LEU HD1 H 0.717 0.01 2 414 77 77 LEU HD2 H 0.815 0.01 2 415 77 77 LEU N N 117.805 0.016 1 416 78 78 ALA H H 7.763 0.0 1 417 78 78 ALA HA H 4.157 0.01 1 418 78 78 ALA HB H 1.472 0.01 1 419 78 78 ALA N N 121.595 0.012 1 420 79 79 ALA H H 7.594 0.001 1 421 79 79 ALA HA H 4.183 0.01 1 422 79 79 ALA HB H 1.440 0.01 1 423 79 79 ALA N N 120.077 0.032 1 424 80 80 LYS H H 7.781 0.01 1 425 80 80 LYS HA H 4.222 0.01 1 426 80 80 LYS N N 118.073 0.10 1 427 88 88 GLN HA H 4.224 0.01 1 428 89 89 PHE H H 8.138 0.01 1 429 89 89 PHE N N 120.564 0.10 1 430 90 90 GLU HA H 4.223 0.01 1 431 90 90 GLU HB3 H 1.999 0.01 1 432 91 91 LYS H H 7.886 0.005 1 433 91 91 LYS HA H 4.101 0.01 1 434 91 91 LYS HB2 H 1.791 0.01 1 435 91 91 LYS HG2 H 1.344 0.01 1 436 91 91 LYS HD3 H 1.679 0.01 1 437 91 91 LYS N N 127.347 0.116 1 stop_ save_