data_25065 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; holo structure of the Peptidyl Carrier Protein Domain 7 of the teicoplanin producing Non-ribosomal peptide synthetase ; _BMRB_accession_number 25065 _BMRB_flat_file_name bmr25065.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 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1282 "13C chemical shifts" 196 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-01-26 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 25064 'PCP7T apo 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 holo form' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PCP7T $PCP7T 4'-PHOSPHOPANTETHEINE $entity_PNS 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 25064 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_ ############# # Ligands # ############# save_PNS _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 4'-PHOSPHOPANTETHEINE _BMRB_code PNS _PDB_code PNS _Molecular_mass 358.348 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O23 O23 O . 0 . ? P24 P24 P . 0 . ? O25 O25 O . 0 . ? O26 O26 O . 0 . ? O27 O27 O . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? O33 O33 O . 0 . ? C34 C34 C . 0 . ? O35 O35 O . 0 . ? N36 N36 N . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? O40 O40 O . 0 . ? N41 N41 N . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? S44 S44 S . 0 . ? HOP1 HOP1 H . 0 . ? HOP2 HOP2 H . 0 . ? H282 H282 H . 0 . ? H281 H281 H . 0 . ? H303 H303 H . 0 . ? H302 H302 H . 0 . ? H301 H301 H . 0 . ? H313 H313 H . 0 . ? H312 H312 H . 0 . ? H311 H311 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H36 H36 H . 0 . ? H372 H372 H . 0 . ? H371 H371 H . 0 . ? H382 H382 H . 0 . ? H381 H381 H . 0 . ? H41 H41 H . 0 . ? H422 H422 H . 0 . ? H421 H421 H . 0 . ? H431 H431 H . 0 . ? H432 H432 H . 0 . ? H44 H44 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O23 P24 ? ? SING O23 HOP1 ? ? SING P24 O25 ? ? DOUB P24 O26 ? ? SING P24 O27 ? ? SING O25 HOP2 ? ? SING O27 C28 ? ? SING C28 C29 ? ? SING C28 H282 ? ? SING C28 H281 ? ? SING C29 C30 ? ? SING C29 C31 ? ? SING C29 C32 ? ? SING C30 H303 ? ? SING C30 H302 ? ? SING C30 H301 ? ? SING C31 H313 ? ? SING C31 H312 ? ? SING C31 H311 ? ? SING C32 O33 ? ? SING C32 C34 ? ? SING C32 H32 ? ? SING O33 H33 ? ? DOUB C34 O35 ? ? SING C34 N36 ? ? SING N36 C37 ? ? SING N36 H36 ? ? SING C37 C38 ? ? SING C37 H372 ? ? SING C37 H371 ? ? SING C38 C39 ? ? SING C38 H382 ? ? SING C38 H381 ? ? DOUB C39 O40 ? ? SING C39 N41 ? ? SING N41 C42 ? ? SING N41 H41 ? ? SING C42 C43 ? ? SING C42 H422 ? ? SING C42 H421 ? ? SING C43 S44 ? ? SING C43 H431 ? ? SING C43 H432 ? ? SING S44 H44 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _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 300 500 '[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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PCP7T . uM 350 500 '[U-100% 15N]' TRIS 50 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ save_sample_4 _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 2.2 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 1.1 loop_ _Vendor _Address _Electronic_address 'YASARA Biosciences GmbH' ; YASARA Biosciences GmbH Dr. Elmar Krieger Wagramer Strasse 25/3/45 ; . 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task processing refinement 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_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer 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_ ######################### # 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_3 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCCCONH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCCCONH' _Sample_label $sample_1 save_ save_3D_CBCANH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_3 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 '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 3 3 MET H H 8.447 0.010 1 2 3 3 MET HA H 4.414 0.010 1 3 3 3 MET HB3 H 2.013 0.010 1 4 3 3 MET HE H 2.088 0.003 1 5 3 3 MET CE C 16.768 0.009 1 6 5 5 LYS HA H 4.253 0.01 1 7 5 5 LYS HB2 H 1.728 0.010 1 8 5 5 LYS HB3 H 1.728 0.010 1 9 5 5 LYS HG2 H 1.393 0.021 2 10 5 5 LYS HG3 H 1.428 0.001 2 11 5 5 LYS HD2 H 1.636 0.010 2 12 5 5 LYS HD3 H 1.630 0.006 2 13 5 5 LYS HE2 H 2.965 0.001 1 14 5 5 LYS HE3 H 2.965 0.001 1 15 5 5 LYS CA C 55.810 0.036 1 16 5 5 LYS CG C 24.502 0.007 1 17 5 5 LYS CE C 41.954 0.001 1 18 6 6 ALA H H 8.400 0.001 1 19 6 6 ALA HA H 4.551 0.010 1 20 6 6 ALA HB H 1.353 0.002 1 21 6 6 ALA CB C 17.947 0.038 1 22 7 7 PRO HA H 4.318 0.021 1 23 7 7 PRO HB2 H 2.210 0.009 2 24 7 7 PRO HB3 H 1.777 0.034 2 25 7 7 PRO HG2 H 2.027 0.01 1 26 7 7 PRO HG3 H 2.027 0.01 1 27 7 7 PRO HD2 H 3.369 0.002 2 28 7 7 PRO HD3 H 3.692 0.019 2 29 7 7 PRO CB C 31.974 0.083 1 30 7 7 PRO CG C 27.410 0.036 1 31 7 7 PRO CD C 50.480 0.013 1 32 8 8 GLU H H 8.738 0.013 1 33 8 8 GLU HA H 4.366 0.001 1 34 8 8 GLU HB2 H 1.915 0.010 2 35 8 8 GLU HB3 H 2.011 0.002 2 36 8 8 GLU HG2 H 2.243 0.006 2 37 8 8 GLU HG3 H 2.237 0.012 2 38 8 8 GLU CB C 30.764 0.069 1 39 8 8 GLU CG C 36.372 0.041 1 40 9 9 SER H H 8.724 0.010 1 41 9 9 SER HA H 4.521 0.004 1 42 9 9 SER HB2 H 3.926 0.006 2 43 9 9 SER HB3 H 4.230 0.015 2 44 9 9 SER CB C 65.043 0.063 1 45 10 10 ALA H H 8.547 0.012 1 46 10 10 ALA HA H 4.082 0.018 1 47 10 10 ALA HB H 1.465 0.010 1 48 10 10 ALA CB C 18.166 0.100 1 49 11 11 THR H H 8.186 0.018 1 50 11 11 THR HA H 3.809 0.017 1 51 11 11 THR HB H 4.005 0.022 1 52 11 11 THR HG2 H 1.208 0.011 1 53 11 11 THR CA C 66.711 0.066 1 54 11 11 THR CB C 68.400 0.074 1 55 11 11 THR CG2 C 22.415 0.032 1 56 12 12 GLU H H 8.073 0.010 1 57 12 12 GLU HA H 3.576 0.005 1 58 12 12 GLU HB2 H 1.724 0.003 2 59 12 12 GLU HB3 H 2.270 0.023 2 60 12 12 GLU HG2 H 1.828 0.008 2 61 12 12 GLU HG3 H 2.204 0.016 2 62 12 12 GLU CA C 60.604 0.062 1 63 12 12 GLU CB C 29.805 0.036 1 64 12 12 GLU CG C 38.107 0.026 1 65 13 13 LYS H H 8.180 0.017 1 66 13 13 LYS HA H 3.888 0.005 1 67 13 13 LYS HB2 H 1.907 0.011 2 68 13 13 LYS HB3 H 1.907 0.01 2 69 13 13 LYS HG2 H 1.569 0.013 2 70 13 13 LYS HG3 H 1.377 0.004 2 71 13 13 LYS HD2 H 1.621 0.014 2 72 13 13 LYS HD3 H 1.633 0.024 2 73 13 13 LYS HE2 H 2.915 0.004 2 74 13 13 LYS HE3 H 2.915 0.006 2 75 13 13 LYS CA C 60.352 0.023 1 76 13 13 LYS CB C 32.257 0.03 1 77 13 13 LYS CG C 25.465 0.072 1 78 13 13 LYS CD C 29.511 0.036 1 79 13 13 LYS CE C 41.973 0.037 1 80 14 14 VAL H H 7.760 0.016 1 81 14 14 VAL HA H 3.777 0.011 1 82 14 14 VAL HB H 2.187 0.013 1 83 14 14 VAL HG1 H 0.912 0.008 2 84 14 14 VAL HG2 H 1.108 0.003 2 85 14 14 VAL CA C 66.089 0.109 1 86 14 14 VAL CB C 31.861 0.023 1 87 14 14 VAL CG1 C 20.612 0.096 2 88 14 14 VAL CG2 C 22.352 0.057 2 89 15 15 LEU H H 8.326 0.004 1 90 15 15 LEU HA H 3.972 0.010 1 91 15 15 LEU HB2 H 1.994 0.017 2 92 15 15 LEU HB3 H 1.073 0.005 2 93 15 15 LEU HG H 1.809 0.018 1 94 15 15 LEU HD1 H 0.825 0.011 2 95 15 15 LEU HD2 H 0.880 0.009 2 96 15 15 LEU CB C 42.097 0.062 1 97 15 15 LEU CD1 C 23.371 0.104 2 98 15 15 LEU CD2 C 27.327 0.052 2 99 16 16 CYS H H 8.531 0.010 1 100 16 16 CYS HA H 3.638 0.003 1 101 16 16 CYS HB2 H 2.967 0.005 1 102 16 16 CYS HB3 H 2.967 0.005 1 103 16 16 CYS CA C 65.055 0.100 1 104 16 16 CYS CB C 26.610 0.026 1 105 17 17 ALA H H 7.629 0.004 1 106 17 17 ALA HA H 4.203 0.010 1 107 17 17 ALA HB H 1.588 0.01 1 108 17 17 ALA CA C 55.289 0.100 1 109 17 17 ALA CB C 17.539 0.054 1 110 18 18 LEU H H 8.673 0.008 1 111 18 18 LEU HA H 4.226 0.002 1 112 18 18 LEU HB2 H 1.239 0.015 2 113 18 18 LEU HB3 H 2.065 0.011 2 114 18 18 LEU HG H 2.079 0.003 1 115 18 18 LEU HD1 H 0.836 0.009 2 116 18 18 LEU HD2 H 0.698 0.01 2 117 18 18 LEU CA C 57.699 0.100 1 118 18 18 LEU CB C 42.382 0.09 1 119 18 18 LEU CG C 25.940 0.037 1 120 18 18 LEU CD1 C 23.089 0.053 2 121 18 18 LEU CD2 C 26.054 0.087 2 122 19 19 TYR H H 9.180 0.010 1 123 19 19 TYR HA H 3.976 0.0 1 124 19 19 TYR HB2 H 3.537 0.011 2 125 19 19 TYR HB3 H 2.760 0.005 2 126 19 19 TYR HD1 H 7.121 0.028 3 127 19 19 TYR HD2 H 7.121 0.028 3 128 19 19 TYR HE1 H 6.661 0.010 3 129 19 19 TYR HE2 H 6.661 0.010 3 130 19 19 TYR CB C 39.575 0.075 1 131 20 20 ALA H H 7.772 0.025 1 132 20 20 ALA HA H 3.885 0.005 1 133 20 20 ALA HB H 1.507 0.004 1 134 20 20 ALA CA C 55.942 0.083 1 135 20 20 ALA CB C 17.847 0.069 1 136 21 21 GLU HA H 3.995 0.016 1 137 21 21 GLU HB2 H 2.270 0.007 1 138 21 21 GLU HB3 H 2.270 0.007 1 139 21 21 GLU HG2 H 1.970 0.007 2 140 21 21 GLU HG3 H 2.414 0.007 2 141 21 21 GLU CA C 58.905 0.100 1 142 21 21 GLU CB C 30.342 0.100 1 143 21 21 GLU CG C 35.645 0.103 1 144 22 22 ILE H H 8.299 0.012 1 145 22 22 ILE HA H 3.917 0.025 1 146 22 22 ILE HB H 2.074 0.014 1 147 22 22 ILE HG12 H 1.338 0.008 2 148 22 22 ILE HG13 H 1.731 0.012 2 149 22 22 ILE HG2 H 1.021 0.004 1 150 22 22 ILE HD1 H 0.808 0.004 1 151 22 22 ILE CA C 61.642 0.049 1 152 22 22 ILE CB C 37.107 0.076 1 153 22 22 ILE CG1 C 29.033 0.058 1 154 22 22 ILE CG2 C 19.304 0.041 1 155 22 22 ILE CD1 C 11.125 0.036 1 156 23 23 LEU H H 8.477 0.019 1 157 23 23 LEU HA H 4.134 0.01 1 158 23 23 LEU HB2 H 1.815 0.011 2 159 23 23 LEU HB3 H 1.382 0.01 2 160 23 23 LEU HG H 1.587 0.008 1 161 23 23 LEU HD1 H 0.695 0.012 2 162 23 23 LEU HD2 H 0.246 0.008 2 163 23 23 LEU CA C 55.302 0.100 1 164 23 23 LEU CB C 42.218 0.035 1 165 23 23 LEU CG C 27.186 0.12 1 166 23 23 LEU CD1 C 26.238 0.063 2 167 23 23 LEU CD2 C 21.958 0.046 2 168 24 24 GLY H H 7.853 0.010 1 169 24 24 GLY HA2 H 3.905 0.015 1 170 24 24 GLY HA3 H 3.905 0.015 1 171 24 24 GLY CA C 46.801 0.081 1 172 25 25 VAL H H 7.349 0.007 1 173 25 25 VAL HA H 4.590 0.003 1 174 25 25 VAL HB H 2.147 0.005 1 175 25 25 VAL HG1 H 0.869 0.014 2 176 25 25 VAL HG2 H 0.723 0.007 2 177 25 25 VAL CB C 34.203 0.057 1 178 25 25 VAL CG1 C 21.501 0.072 2 179 25 25 VAL CG2 C 19.731 0.069 2 180 26 26 GLU H H 8.416 0.012 1 181 26 26 GLU HA H 4.029 0.018 1 182 26 26 GLU HB2 H 1.983 0.005 2 183 26 26 GLU HB3 H 1.974 0.010 2 184 26 26 GLU HG2 H 2.199 0.005 2 185 26 26 GLU HG3 H 2.302 0.006 2 186 26 26 GLU CA C 58.870 0.06 1 187 26 26 GLU CB C 30.613 0.022 1 188 26 26 GLU CG C 36.343 0.023 1 189 27 27 ARG H H 7.729 0.015 1 190 27 27 ARG HA H 4.464 0.011 1 191 27 27 ARG HB2 H 1.704 0.013 2 192 27 27 ARG HB3 H 1.682 0.014 2 193 27 27 ARG HG2 H 1.474 0.031 2 194 27 27 ARG HG3 H 1.427 0.003 2 195 27 27 ARG HD2 H 3.133 0.006 2 196 27 27 ARG HD3 H 3.131 0.005 2 197 27 27 ARG CB C 32.007 0.022 1 198 27 27 ARG CG C 26.475 0.031 1 199 27 27 ARG CD C 43.161 0.100 1 200 28 28 VAL H H 8.344 0.015 1 201 28 28 VAL HA H 4.077 0.013 1 202 28 28 VAL HB H 2.011 0.023 1 203 28 28 VAL HG1 H 1.042 0.011 2 204 28 28 VAL HG2 H 0.836 0.006 2 205 28 28 VAL CA C 61.719 0.039 1 206 28 28 VAL CB C 34.774 0.033 1 207 28 28 VAL CG1 C 21.747 0.046 2 208 28 28 VAL CG2 C 21.801 0.081 2 209 29 29 GLY H H 9.223 0.004 1 210 29 29 GLY HA2 H 4.459 0.010 1 211 30 30 VAL H H 8.155 0.014 1 212 30 30 VAL HA H 3.581 0.005 1 213 30 30 VAL HB H 2.015 0.012 1 214 30 30 VAL HG1 H 0.830 0.007 2 215 30 30 VAL HG2 H 0.833 0.006 2 216 30 30 VAL CA C 64.307 0.035 1 217 30 30 VAL CB C 31.617 0.037 1 218 30 30 VAL CG1 C 18.711 0.059 2 219 30 30 VAL CG2 C 21.947 0.043 2 220 31 31 ASP H H 8.149 0.010 1 221 31 31 ASP HA H 5.041 0.011 1 222 31 31 ASP HB2 H 2.957 0.005 2 223 31 31 ASP HB3 H 2.497 0.01 2 224 31 31 ASP CB C 41.177 0.097 1 225 32 32 ASP H H 7.289 0.019 1 226 32 32 ASP HA H 4.622 0.010 1 227 32 32 ASP HB2 H 2.416 0.009 2 228 32 32 ASP HB3 H 2.943 0.004 2 229 32 32 ASP CB C 41.799 0.104 1 230 33 33 ALA H H 8.885 0.010 1 231 33 33 ALA HA H 4.093 0.009 1 232 33 33 ALA HB H 1.350 0.008 1 233 33 33 ALA CA C 51.549 0.100 1 234 33 33 ALA CB C 19.554 0.081 1 235 34 34 PHE H H 8.409 0.006 1 236 34 34 PHE HA H 3.956 0.002 1 237 34 34 PHE HB2 H 2.841 0.004 2 238 34 34 PHE HB3 H 3.288 0.003 2 239 34 34 PHE HD1 H 6.598 0.010 3 240 34 34 PHE HD2 H 6.598 0.010 3 241 34 34 PHE HZ H 6.827 0.010 1 242 34 34 PHE CA C 62.655 0.039 1 243 34 34 PHE CB C 40.196 0.083 1 244 35 35 HIS HB3 H 3.151 0.010 1 245 36 36 ASP HA H 4.494 0.010 1 246 36 36 ASP HB2 H 2.718 0.024 1 247 36 36 ASP HB3 H 2.718 0.024 1 248 36 36 ASP CB C 40.185 0.087 1 249 37 37 LEU H H 7.059 0.021 1 250 37 37 LEU HA H 4.347 0.010 1 251 37 37 LEU HB2 H 1.545 0.023 2 252 37 37 LEU HB3 H 1.768 0.026 2 253 37 37 LEU HG H 1.751 0.024 1 254 37 37 LEU HD1 H 0.942 0.013 2 255 37 37 LEU HD2 H 0.910 0.008 2 256 37 37 LEU CB C 43.535 0.015 1 257 37 37 LEU CG C 26.828 0.100 1 258 37 37 LEU CD1 C 26.685 0.059 2 259 37 37 LEU CD2 C 23.378 0.100 2 260 38 38 GLY H H 7.451 0.010 1 261 38 38 GLY HA2 H 3.635 0.003 2 262 38 38 GLY HA3 H 4.177 0.01 2 263 38 38 GLY CA C 44.575 0.024 1 264 39 39 GLY H H 7.624 0.002 1 265 39 39 GLY HA2 H 2.116 0.01 2 266 39 39 GLY HA3 H 3.026 0.007 2 267 39 39 GLY CA C 46.469 0.087 1 268 40 40 SER H H 6.796 0.016 1 269 40 40 SER HA H 4.936 0.010 1 270 40 40 SER HB2 H 4.403 0.010 2 271 40 40 SER HB3 H 4.012 0.010 2 272 40 40 SER CB C 66.690 0.100 1 273 42 42 ALA HA H 4.194 0.010 1 274 42 42 ALA HB H 1.429 0.010 1 275 42 42 ALA CB C 18.306 0.100 1 276 43 43 LEU HA H 4.163 0.006 1 277 43 43 LEU HB2 H 1.508 0.008 2 278 43 43 LEU HB3 H 1.823 0.017 2 279 43 43 LEU HG H 1.745 0.005 1 280 43 43 LEU HD1 H 0.964 0.019 2 281 43 43 LEU HD2 H 0.921 0.005 2 282 43 43 LEU CB C 41.833 0.122 1 283 43 43 LEU CG C 27.120 0.100 1 284 43 43 LEU CD1 C 25.635 0.031 2 285 43 43 LEU CD2 C 22.864 0.048 2 286 44 44 ALA H H 8.864 0.012 1 287 44 44 ALA HA H 3.612 0.014 1 288 44 44 ALA HB H 1.464 0.013 1 289 44 44 ALA CA C 54.838 0.095 1 290 44 44 ALA CB C 18.153 0.053 1 291 45 45 MET H H 7.669 0.005 1 292 45 45 MET HA H 4.200 0.006 1 293 45 45 MET HB2 H 2.128 0.008 2 294 45 45 MET HB3 H 2.222 0.038 2 295 45 45 MET HG2 H 2.709 0.016 2 296 45 45 MET HG3 H 2.778 0.023 2 297 45 45 MET HE H 2.106 0.017 1 298 45 45 MET CA C 58.019 0.100 1 299 45 45 MET CB C 31.141 0.086 1 300 45 45 MET CG C 31.995 0.092 1 301 45 45 MET CE C 17.391 0.100 1 302 46 46 ARG H H 7.239 0.010 1 303 46 46 ARG HA H 4.187 0.013 1 304 46 46 ARG HB2 H 2.047 0.005 1 305 46 46 ARG HB3 H 2.047 0.005 1 306 46 46 ARG HG2 H 1.853 0.004 2 307 46 46 ARG HG3 H 1.740 0.005 2 308 46 46 ARG HD2 H 3.277 0.004 2 309 46 46 ARG HD3 H 3.203 0.007 2 310 46 46 ARG CB C 29.748 0.055 1 311 46 46 ARG CG C 27.114 0.053 1 312 46 46 ARG CD C 43.476 0.072 1 313 47 47 LEU H H 8.227 0.006 1 314 47 47 LEU HA H 3.914 0.010 1 315 47 47 LEU HB2 H 1.910 0.016 2 316 47 47 LEU HB3 H 1.231 0.02 2 317 47 47 LEU HG H 1.295 0.022 1 318 47 47 LEU HD1 H 0.171 0.007 2 319 47 47 LEU HD2 H 0.765 0.005 2 320 47 47 LEU CB C 41.255 0.032 1 321 47 47 LEU CG C 26.918 0.072 1 322 47 47 LEU CD1 C 26.597 0.074 2 323 47 47 LEU CD2 C 23.535 0.039 2 324 48 48 ILE H H 8.534 0.015 1 325 48 48 ILE HA H 3.552 0.007 1 326 48 48 ILE HB H 1.993 0.01 1 327 48 48 ILE HG12 H 1.284 0.007 2 328 48 48 ILE HG13 H 1.508 0.006 2 329 48 48 ILE HG2 H 1.023 0.016 1 330 48 48 ILE HD1 H 0.733 0.004 1 331 48 48 ILE CA C 65.226 0.053 1 332 48 48 ILE CB C 37.672 0.125 1 333 48 48 ILE CG1 C 29.938 0.107 1 334 48 48 ILE CG2 C 17.442 0.06 1 335 48 48 ILE CD1 C 12.756 0.058 1 336 49 49 ALA H H 7.620 0.001 1 337 49 49 ALA HA H 4.199 0.003 1 338 49 49 ALA HB H 1.558 0.011 1 339 49 49 ALA CB C 17.884 0.094 1 340 50 50 ARG H H 7.973 0.010 1 341 50 50 ARG HA H 4.240 0.005 1 342 50 50 ARG HB2 H 1.929 0.015 2 343 50 50 ARG HB3 H 2.035 0.010 2 344 50 50 ARG HG2 H 0.856 0.003 2 345 50 50 ARG HG3 H 0.728 0.009 2 346 50 50 ARG HD2 H 3.465 0.007 2 347 50 50 ARG HD3 H 3.146 0.012 2 348 50 50 ARG CG C 23.747 0.103 1 349 50 50 ARG CD C 39.816 0.096 1 350 51 51 ILE H H 8.862 0.004 1 351 51 51 ILE HA H 3.368 0.002 1 352 51 51 ILE HB H 1.999 0.004 1 353 51 51 ILE HG12 H 1.933 0.009 2 354 51 51 ILE HG13 H 0.639 0.002 2 355 51 51 ILE HG2 H 0.850 0.002 1 356 51 51 ILE HD1 H 0.652 0.008 1 357 51 51 ILE CA C 66.422 0.034 1 358 51 51 ILE CB C 37.825 0.100 1 359 51 51 ILE CG2 C 17.169 0.100 1 360 51 51 ILE CD1 C 14.484 0.024 1 361 52 52 ARG H H 7.861 0.011 1 362 52 52 ARG HA H 4.061 0.002 1 363 52 52 ARG HB2 H 1.921 0.010 2 364 52 52 ARG HB3 H 2.003 0.010 2 365 52 52 ARG HG2 H 1.482 0.010 2 366 52 52 ARG HG3 H 1.516 0.006 2 367 52 52 ARG HD2 H 3.061 0.011 1 368 52 52 ARG CA C 59.614 0.100 1 369 52 52 ARG CB C 29.519 0.100 1 370 52 52 ARG CG C 27.271 0.054 1 371 52 52 ARG CD C 43.241 0.100 1 372 53 53 GLU H H 7.847 0.002 1 373 53 53 GLU HA H 3.969 0.004 1 374 53 53 GLU HB2 H 2.267 0.004 2 375 53 53 GLU HB3 H 2.076 0.007 2 376 53 53 GLU HG2 H 2.266 0.004 2 377 53 53 GLU HG3 H 2.523 0.003 2 378 53 53 GLU CA C 59.311 0.15 1 379 53 53 GLU CB C 30.277 0.065 1 380 53 53 GLU CG C 36.114 0.092 1 381 54 54 GLU H H 8.514 0.013 1 382 54 54 GLU HA H 4.338 0.01 1 383 54 54 GLU HB2 H 1.781 0.008 2 384 54 54 GLU HB3 H 2.156 0.014 2 385 54 54 GLU HG2 H 2.312 0.014 2 386 54 54 GLU HG3 H 2.547 0.009 2 387 54 54 GLU CB C 30.642 0.058 1 388 54 54 GLU CG C 35.470 0.074 1 389 55 55 LEU H H 8.658 0.012 1 390 55 55 LEU HA H 4.680 0.002 1 391 55 55 LEU HB2 H 1.928 0.005 2 392 55 55 LEU HB3 H 1.592 0.007 2 393 55 55 LEU HG H 1.514 0.001 1 394 55 55 LEU HD1 H 0.901 0.007 2 395 55 55 LEU HD2 H 0.831 0.009 2 396 55 55 LEU CB C 43.328 0.100 1 397 55 55 LEU CD1 C 23.510 0.100 2 398 55 55 LEU CD2 C 25.925 0.068 2 399 56 56 GLY H H 7.693 0.025 1 400 56 56 GLY HA2 H 3.960 0.010 1 401 56 56 GLY HA3 H 3.960 0.010 1 402 56 56 GLY CA C 46.596 0.100 1 403 57 57 VAL H H 6.534 0.002 1 404 57 57 VAL HA H 4.417 0.003 1 405 57 57 VAL HB H 1.680 0.005 1 406 57 57 VAL HG1 H 0.765 0.017 2 407 57 57 VAL HG2 H 0.739 0.005 2 408 57 57 VAL CB C 35.473 0.046 1 409 57 57 VAL CG1 C 21.361 0.062 2 410 57 57 VAL CG2 C 20.021 0.081 2 411 58 58 ASP H H 8.555 0.007 1 412 58 58 ASP HA H 4.675 0.002 1 413 58 58 ASP HB2 H 2.556 0.007 2 414 58 58 ASP HB3 H 2.409 0.002 2 415 58 58 ASP CB C 41.821 0.079 1 416 59 59 LEU H H 8.395 0.002 1 417 59 59 LEU HA H 4.537 0.013 1 418 59 59 LEU HB2 H 1.077 0.018 2 419 59 59 LEU HB3 H 1.746 0.013 2 420 59 59 LEU HG H 1.416 0.009 1 421 59 59 LEU HD1 H 0.640 0.012 2 422 59 59 LEU HD2 H 0.673 0.018 2 423 59 59 LEU CB C 44.310 0.047 1 424 59 59 LEU CG C 26.045 0.100 1 425 59 59 LEU CD1 C 26.878 0.052 2 426 59 59 LEU CD2 C 24.468 0.071 2 427 60 60 PRO HA H 4.418 0.010 1 428 60 60 PRO HB2 H 2.424 0.010 2 429 60 60 PRO HB3 H 1.758 0.010 2 430 60 60 PRO HG2 H 1.947 0.010 2 431 60 60 PRO HG3 H 1.941 0.010 2 432 60 60 PRO HD2 H 3.319 0.003 2 433 60 60 PRO HD3 H 3.846 0.017 2 434 60 60 PRO CB C 32.391 0.100 1 435 60 60 PRO CD C 50.995 0.078 1 436 61 61 ILE H H 8.748 0.0 1 437 61 61 ILE HA H 3.635 0.007 1 438 61 61 ILE HB H 1.751 0.004 1 439 61 61 ILE HG12 H 1.278 0.007 2 440 61 61 ILE HG13 H 1.015 0.010 2 441 61 61 ILE HG2 H 0.913 0.028 1 442 61 61 ILE HD1 H 0.864 0.006 1 443 61 61 ILE CB C 37.572 0.077 1 444 61 61 ILE CG1 C 29.674 0.134 1 445 61 61 ILE CG2 C 16.609 0.024 1 446 61 61 ILE CD1 C 14.384 0.082 1 447 62 62 ARG H H 8.419 0.002 1 448 62 62 ARG HA H 3.995 0.010 1 449 62 62 ARG HB2 H 1.769 0.01 1 450 62 62 ARG HB3 H 1.769 0.01 1 451 62 62 ARG HG2 H 1.600 0.010 1 452 62 62 ARG HG3 H 1.600 0.010 1 453 62 62 ARG HD2 H 3.149 0.001 1 454 62 62 ARG HD3 H 3.149 0.001 1 455 62 62 ARG CB C 29.519 0.055 1 456 62 62 ARG CG C 27.189 0.100 1 457 63 63 GLN H H 7.443 0.007 1 458 63 63 GLN HA H 4.027 0.010 1 459 63 63 GLN HB2 H 2.075 0.001 2 460 63 63 GLN HB3 H 1.955 0.006 2 461 63 63 GLN HG2 H 2.168 0.018 2 462 63 63 GLN HG3 H 2.186 0.005 2 463 63 63 GLN HE21 H 7.741 0.010 1 464 63 63 GLN CB C 28.519 0.048 1 465 63 63 GLN CG C 34.105 0.072 1 466 64 64 LEU H H 7.261 0.012 1 467 64 64 LEU HA H 3.834 0.013 1 468 64 64 LEU HB2 H 1.084 0.031 2 469 64 64 LEU HB3 H 1.616 0.012 2 470 64 64 LEU HG H 1.035 0.026 1 471 64 64 LEU HD1 H 0.405 0.008 2 472 64 64 LEU HD2 H 0.165 0.006 2 473 64 64 LEU CB C 40.786 0.035 1 474 64 64 LEU CG C 27.342 0.057 1 475 64 64 LEU CD1 C 23.726 0.061 2 476 64 64 LEU CD2 C 25.268 0.048 2 477 65 65 PHE H H 7.405 0.010 1 478 65 65 PHE HB2 H 3.188 0.001 2 479 65 65 PHE HB3 H 2.890 0.005 2 480 65 65 PHE CB C 38.158 0.015 1 481 66 66 SER HA H 4.368 0.002 1 482 66 66 SER HB2 H 3.934 0.001 2 483 66 66 SER HB3 H 3.973 0.002 2 484 66 66 SER CB C 63.456 0.043 1 485 67 67 SER H H 7.679 0.006 1 486 67 67 SER HA H 4.801 0.003 1 487 67 67 SER HB3 H 3.827 0.011 1 488 67 67 SER CB C 64.236 0.100 1 489 68 68 PRO HA H 4.982 0.010 1 490 68 68 PRO HB2 H 2.398 0.022 2 491 68 68 PRO HB3 H 2.478 0.035 2 492 68 68 PRO HG2 H 2.278 0.002 1 493 68 68 PRO HG3 H 2.278 0.002 1 494 68 68 PRO HD2 H 3.784 0.003 2 495 68 68 PRO HD3 H 3.422 0.002 2 496 68 68 PRO CB C 32.626 0.100 1 497 68 68 PRO CG C 27.210 0.01 1 498 68 68 PRO CD C 49.429 0.063 1 499 69 69 THR H H 8.253 0.010 1 500 69 69 THR HA H 5.519 0.016 1 501 69 69 THR HB H 4.675 0.005 1 502 69 69 THR HG2 H 1.027 0.006 1 503 69 69 THR CA C 58.316 0.048 1 504 69 69 THR CG2 C 21.214 0.038 1 505 70 70 PRO HA H 3.787 0.019 1 506 70 70 PRO HB2 H 1.597 0.009 2 507 70 70 PRO HB3 H 1.895 0.004 2 508 70 70 PRO HG2 H 2.027 0.018 2 509 70 70 PRO HG3 H 1.995 0.014 2 510 70 70 PRO HD3 H 3.570 0.013 1 511 70 70 PRO CA C 65.995 0.068 1 512 70 70 PRO CB C 32.865 0.026 1 513 70 70 PRO CD C 50.988 0.042 1 514 71 71 ALA H H 8.775 0.014 1 515 71 71 ALA HA H 4.122 0.001 1 516 71 71 ALA HB H 1.314 0.011 1 517 71 71 ALA CA C 55.368 0.100 1 518 71 71 ALA CB C 18.613 0.032 1 519 72 72 GLY H H 8.186 0.003 1 520 72 72 GLY HA2 H 3.972 0.010 1 521 73 73 VAL H H 9.142 0.004 1 522 73 73 VAL HA H 3.565 0.004 1 523 73 73 VAL HB H 2.050 0.018 1 524 73 73 VAL HG1 H 0.816 0.01 2 525 73 73 VAL HG2 H 1.132 0.019 2 526 73 73 VAL CA C 66.671 0.043 1 527 73 73 VAL CB C 31.440 0.101 1 528 73 73 VAL CG1 C 23.265 0.093 2 529 73 73 VAL CG2 C 24.359 0.038 2 530 74 74 ALA H H 8.659 0.003 1 531 74 74 ALA HA H 3.772 0.005 1 532 74 74 ALA HB H 1.426 0.005 1 533 74 74 ALA CA C 55.788 0.063 1 534 74 74 ALA CB C 18.080 0.073 1 535 75 75 ARG H H 7.694 0.001 1 536 75 75 ARG HA H 4.043 0.006 1 537 75 75 ARG HB3 H 1.988 0.006 1 538 75 75 ARG HG2 H 1.577 0.002 2 539 75 75 ARG HG3 H 1.852 0.007 2 540 75 75 ARG HD2 H 3.282 0.001 2 541 75 75 ARG HD3 H 3.140 0.010 2 542 75 75 ARG CA C 59.563 0.007 1 543 75 75 ARG CB C 30.311 0.100 1 544 75 75 ARG CG C 28.111 0.042 1 545 75 75 ARG CD C 43.394 0.01 1 546 76 76 ALA H H 7.877 0.009 1 547 76 76 ALA HA H 4.153 0.005 1 548 76 76 ALA HB H 1.460 0.006 1 549 76 76 ALA CA C 54.796 0.086 1 550 76 76 ALA CB C 17.493 0.091 1 551 77 77 LEU H H 8.484 0.028 1 552 77 77 LEU HA H 3.974 0.005 1 553 77 77 LEU HB2 H 1.835 0.011 2 554 77 77 LEU HB3 H 1.476 0.010 2 555 77 77 LEU HG H 1.956 0.014 1 556 77 77 LEU HD1 H 0.736 0.006 2 557 77 77 LEU HD2 H 0.720 0.017 2 558 77 77 LEU CD1 C 26.305 0.028 2 559 77 77 LEU CD2 C 23.359 0.059 2 560 78 78 ALA HA H 4.192 0.010 1 561 78 78 ALA HB H 1.469 0.008 1 562 78 78 ALA CB C 18.191 0.100 1 563 79 79 ALA H H 7.624 0.010 1 564 79 79 ALA HA H 4.193 0.001 1 565 79 79 ALA HB H 1.433 0.007 1 566 79 79 ALA CA C 53.313 0.100 1 567 79 79 ALA CB C 18.379 0.100 1 568 80 80 LYS H H 7.759 0.010 1 569 80 80 LYS HA H 4.241 0.010 1 570 80 80 LYS HB3 H 1.912 0.010 1 571 80 80 LYS CA C 56.363 0.100 1 572 80 80 LYS CB C 32.340 0.100 1 573 81 81 SER H H 7.888 0.010 1 574 83 83 SER HA H 4.323 0.0 1 575 83 83 SER HB2 H 3.799 0.005 2 576 83 83 SER HB3 H 3.797 0.005 2 577 83 83 SER CA C 58.644 0.100 1 578 83 83 SER CB C 63.434 0.002 1 579 84 84 TRP HA H 4.645 0.010 1 580 84 84 TRP HB2 H 3.253 0.004 1 581 84 84 TRP HB3 H 3.253 0.004 1 582 84 84 TRP HE3 H 7.529 0.010 1 583 84 84 TRP CB C 29.473 0.023 1 584 85 85 SER HA H 4.314 0.005 1 585 85 85 SER HB2 H 3.600 0.010 1 586 85 85 SER HB3 H 3.600 0.010 1 587 85 85 SER CB C 63.726 0.100 1 588 87 87 PRO HA H 4.323 0.002 1 589 87 87 PRO HB2 H 2.200 0.006 2 590 87 87 PRO HB3 H 1.756 0.004 2 591 87 87 PRO HG2 H 1.942 0.002 1 592 87 87 PRO HG3 H 1.942 0.002 1 593 87 87 PRO CB C 31.915 0.009 1 594 87 87 PRO CG C 27.227 0.009 1 595 88 88 GLN HA H 4.242 0.006 1 596 88 88 GLN HB2 H 1.862 0.001 2 597 88 88 GLN HB3 H 1.944 0.003 2 598 88 88 GLN CA C 55.771 0.100 1 599 88 88 GLN CB C 29.293 0.015 1 600 89 89 PHE HA H 4.650 0.004 1 601 89 89 PHE HB2 H 3.179 0.001 2 602 89 89 PHE HB3 H 2.966 0.013 2 603 89 89 PHE CB C 39.577 0.004 1 604 90 90 GLU HA H 4.241 0.010 1 605 90 90 GLU HB3 H 1.857 0.010 1 606 90 90 GLU CA C 56.363 0.100 1 607 90 90 GLU CB C 30.354 0.100 1 608 91 91 LYS H H 7.889 0.001 1 609 91 91 LYS HA H 4.105 0.010 1 610 91 91 LYS HB2 H 1.796 0.010 2 611 91 91 LYS HB3 H 1.696 0.010 2 612 91 91 LYS HG3 H 1.382 0.010 1 613 91 91 LYS CB C 33.527 0.033 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-15N 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 4 4 ALA HA H 4.237 0.010 1 2 5 5 LYS H H 8.257 0.004 1 3 5 5 LYS HA H 4.237 0.010 1 4 5 5 LYS HB2 H 1.716 0.010 1 5 5 5 LYS HB3 H 1.716 0.010 1 6 5 5 LYS N N 122.069 0.01 1 7 6 6 ALA H H 8.399 0.003 1 8 6 6 ALA HA H 4.560 0.010 1 9 6 6 ALA HB H 1.344 0.010 1 10 6 6 ALA N N 128.128 0.002 1 11 7 7 PRO HA H 4.322 0.010 1 12 7 7 PRO HB2 H 2.215 0.010 2 13 7 7 PRO HB3 H 1.802 0.010 2 14 8 8 GLU H H 8.740 0.0 1 15 8 8 GLU HA H 4.322 0.010 1 16 8 8 GLU HB2 H 1.902 0.010 2 17 8 8 GLU HB3 H 2.000 0.010 2 18 8 8 GLU HG2 H 2.215 0.010 1 19 8 8 GLU HG3 H 2.215 0.010 1 20 8 8 GLU N N 121.829 0.007 1 21 9 9 SER H H 8.694 0.010 1 22 9 9 SER HB3 H 4.222 0.010 1 23 9 9 SER N N 118.355 0.10 1 24 10 10 ALA HA H 4.098 0.010 1 25 10 10 ALA HB H 1.473 0.010 1 26 11 11 THR H H 8.180 0.010 1 27 11 11 THR HA H 3.797 0.010 1 28 11 11 THR HB H 3.987 0.010 1 29 11 11 THR HG2 H 1.200 0.010 1 30 11 11 THR N N 114.053 0.10 1 31 12 12 GLU H H 8.068 0.001 1 32 12 12 GLU HA H 3.559 0.010 1 33 12 12 GLU HB2 H 1.707 0.010 2 34 12 12 GLU HB3 H 2.262 0.010 2 35 12 12 GLU HG2 H 1.822 0.010 2 36 12 12 GLU HG3 H 2.189 0.010 2 37 12 12 GLU N N 121.133 0.032 1 38 13 13 LYS H H 8.164 0.001 1 39 13 13 LYS HA H 3.868 0.010 1 40 13 13 LYS HB2 H 1.905 0.010 1 41 13 13 LYS HB3 H 1.905 0.010 1 42 13 13 LYS HG2 H 1.551 0.010 2 43 13 13 LYS HG3 H 1.366 0.010 2 44 13 13 LYS HD2 H 1.614 0.010 1 45 13 13 LYS HD3 H 1.614 0.010 1 46 13 13 LYS HE2 H 2.926 0.010 1 47 13 13 LYS HE3 H 2.926 0.010 1 48 13 13 LYS N N 119.015 0.01 1 49 14 14 VAL H H 7.750 0.0 1 50 14 14 VAL HA H 3.772 0.010 1 51 14 14 VAL HB H 2.171 0.010 1 52 14 14 VAL HG1 H 0.898 0.010 2 53 14 14 VAL HG2 H 1.094 0.010 2 54 14 14 VAL N N 121.009 0.003 1 55 15 15 LEU H H 8.319 0.001 1 56 15 15 LEU HA H 3.953 0.010 1 57 15 15 LEU HB2 H 1.985 0.010 2 58 15 15 LEU HB3 H 1.068 0.010 2 59 15 15 LEU HG H 1.809 0.010 1 60 15 15 LEU HD1 H 0.831 0.010 2 61 15 15 LEU HD2 H 0.890 0.010 2 62 15 15 LEU N N 118.991 0.027 1 63 16 16 CYS H H 8.504 0.002 1 64 16 16 CYS HA H 3.633 0.010 1 65 16 16 CYS HB2 H 2.959 0.010 1 66 16 16 CYS HB3 H 2.959 0.010 1 67 16 16 CYS N N 116.943 0.016 1 68 17 17 ALA H H 7.604 0.001 1 69 17 17 ALA HA H 4.197 0.010 1 70 17 17 ALA HB H 1.577 0.010 1 71 17 17 ALA N N 123.166 0.033 1 72 18 18 LEU H H 8.689 0.002 1 73 18 18 LEU HA H 4.202 0.010 1 74 18 18 LEU HB2 H 1.228 0.010 2 75 18 18 LEU HB3 H 2.056 0.010 2 76 18 18 LEU HG H 2.056 0.010 1 77 18 18 LEU HD1 H 0.811 0.010 2 78 18 18 LEU HD2 H 0.679 0.010 2 79 18 18 LEU N N 120.587 0.027 1 80 19 19 TYR H H 9.155 0.001 1 81 19 19 TYR HA H 3.961 0.010 1 82 19 19 TYR HB2 H 3.517 0.010 2 83 19 19 TYR HB3 H 2.741 0.010 2 84 19 19 TYR HD1 H 7.104 0.010 3 85 19 19 TYR HD2 H 7.104 0.010 3 86 19 19 TYR HE1 H 6.672 0.010 3 87 19 19 TYR HE2 H 6.672 0.010 3 88 19 19 TYR N N 120.683 0.007 1 89 20 20 ALA H H 7.783 0.0 1 90 20 20 ALA HA H 3.869 0.010 1 91 20 20 ALA HB H 1.489 0.010 1 92 20 20 ALA N N 120.120 0.002 1 93 21 21 GLU H H 8.057 0.001 1 94 21 21 GLU HA H 3.978 0.010 1 95 21 21 GLU HB2 H 2.258 0.010 1 96 21 21 GLU HB3 H 2.258 0.010 1 97 21 21 GLU HG2 H 1.938 0.010 2 98 21 21 GLU HG3 H 2.397 0.010 2 99 21 21 GLU N N 118.226 0.017 1 100 22 22 ILE H H 8.296 0.001 1 101 22 22 ILE HA H 3.897 0.010 1 102 22 22 ILE HB H 2.070 0.010 1 103 22 22 ILE HG12 H 1.321 0.010 2 104 22 22 ILE HG13 H 1.712 0.010 2 105 22 22 ILE HG2 H 1.012 0.010 1 106 22 22 ILE N N 118.568 0.015 1 107 23 23 LEU H H 8.468 0.001 1 108 23 23 LEU HA H 4.113 0.010 1 109 23 23 LEU HB2 H 1.816 0.010 2 110 23 23 LEU HB3 H 1.370 0.010 2 111 23 23 LEU HG H 1.574 0.010 1 112 23 23 LEU HD1 H 0.685 0.010 2 113 23 23 LEU HD2 H 0.226 0.010 2 114 23 23 LEU N N 116.502 0.019 1 115 24 24 GLY H H 7.853 0.010 1 116 24 24 GLY HA2 H 3.907 0.010 1 117 24 24 GLY HA3 H 3.907 0.010 1 118 24 24 GLY N N 108.789 0.10 1 119 25 25 VAL H H 7.344 0.001 1 120 25 25 VAL HA H 4.583 0.010 1 121 25 25 VAL HB H 2.141 0.010 1 122 25 25 VAL HG1 H 0.858 0.010 2 123 25 25 VAL HG2 H 0.703 0.010 2 124 25 25 VAL N N 112.534 0.012 1 125 26 26 GLU H H 8.424 0.0 1 126 26 26 GLU HA H 3.999 0.010 1 127 26 26 GLU HB2 H 1.975 0.010 1 128 26 26 GLU HB3 H 1.975 0.010 1 129 26 26 GLU HG3 H 2.283 0.010 1 130 26 26 GLU N N 120.179 0.006 1 131 27 27 ARG H H 7.721 0.002 1 132 27 27 ARG HA H 4.459 0.010 1 133 27 27 ARG HB2 H 1.703 0.010 2 134 27 27 ARG HB3 H 1.650 0.010 2 135 27 27 ARG HG2 H 1.473 0.010 2 136 27 27 ARG HG3 H 1.436 0.010 2 137 27 27 ARG N N 115.511 0.02 1 138 28 28 VAL H H 8.332 0.002 1 139 28 28 VAL HA H 4.067 0.010 1 140 28 28 VAL HB H 2.012 0.010 1 141 28 28 VAL HG1 H 1.019 0.010 2 142 28 28 VAL HG2 H 0.818 0.010 2 143 28 28 VAL N N 123.868 0.029 1 144 29 29 GLY H H 9.207 0.0 1 145 29 29 GLY HA2 H 4.450 0.010 2 146 29 29 GLY HA3 H 3.662 0.010 2 147 29 29 GLY N N 115.445 0.0 1 148 30 30 VAL H H 8.143 0.0 1 149 30 30 VAL HA H 3.570 0.010 1 150 30 30 VAL HB H 1.990 0.010 1 151 30 30 VAL HG1 H 0.814 0.010 1 152 30 30 VAL HG2 H 0.814 0.010 1 153 30 30 VAL N N 112.052 0.011 1 154 31 31 ASP H H 8.133 0.001 1 155 31 31 ASP HA H 5.035 0.010 1 156 31 31 ASP HB2 H 2.947 0.010 2 157 31 31 ASP HB3 H 2.461 0.010 2 158 31 31 ASP N N 116.122 0.005 1 159 32 32 ASP H H 7.277 0.0 1 160 32 32 ASP HA H 4.608 0.010 1 161 32 32 ASP HB2 H 2.414 0.010 2 162 32 32 ASP HB3 H 2.932 0.010 2 163 32 32 ASP N N 122.749 0.003 1 164 33 33 ALA H H 8.889 0.001 1 165 33 33 ALA HA H 4.075 0.010 1 166 33 33 ALA HB H 1.338 0.010 1 167 33 33 ALA N N 123.491 0.006 1 168 34 34 PHE H H 8.386 0.003 1 169 34 34 PHE HA H 3.944 0.010 1 170 34 34 PHE HB2 H 2.820 0.010 2 171 34 34 PHE HB3 H 3.267 0.010 2 172 34 34 PHE HD1 H 6.508 0.010 3 173 34 34 PHE HD2 H 6.508 0.010 3 174 34 34 PHE HE1 H 6.914 0.010 3 175 34 34 PHE HE2 H 6.914 0.010 3 176 34 34 PHE HZ H 6.830 0.010 1 177 34 34 PHE N N 121.105 0.033 1 178 35 35 HIS H H 8.357 0.010 1 179 35 35 HIS HA H 4.306 0.010 1 180 35 35 HIS HD2 H 7.035 0.010 1 181 36 36 ASP H H 6.731 0.0 1 182 36 36 ASP HA H 4.488 0.010 1 183 36 36 ASP HB2 H 2.715 0.010 1 184 36 36 ASP HB3 H 2.715 0.010 1 185 36 36 ASP N N 122.544 0.018 1 186 37 37 LEU H H 7.039 0.0 1 187 37 37 LEU HA H 4.340 0.010 1 188 37 37 LEU HB2 H 1.553 0.010 2 189 37 37 LEU HB3 H 1.776 0.010 2 190 37 37 LEU HG H 1.722 0.010 1 191 37 37 LEU HD1 H 0.898 0.010 1 192 37 37 LEU HD2 H 0.898 0.010 1 193 37 37 LEU N N 118.926 0.019 1 194 38 38 GLY H H 7.444 0.002 1 195 38 38 GLY HA2 H 3.624 0.010 2 196 38 38 GLY HA3 H 4.170 0.010 2 197 38 38 GLY N N 104.806 0.024 1 198 39 39 GLY H H 7.631 0.0 1 199 39 39 GLY HA2 H 2.100 0.010 2 200 39 39 GLY HA3 H 3.011 0.010 2 201 39 39 GLY N N 107.362 0.007 1 202 40 40 SER H H 6.786 0.001 1 203 40 40 SER HA H 4.924 0.010 1 204 40 40 SER HB2 H 4.403 0.010 2 205 40 40 SER HB3 H 3.991 0.010 2 206 40 40 SER N N 116.669 0.034 1 207 42 42 ALA HA H 4.191 0.010 1 208 43 43 LEU H H 7.809 0.001 1 209 43 43 LEU HA H 4.157 0.010 1 210 43 43 LEU HB2 H 1.445 0.010 1 211 43 43 LEU HB3 H 1.763 0.010 1 212 43 43 LEU HG H 1.763 0.010 1 213 43 43 LEU HD1 H 1.007 0.010 2 214 43 43 LEU HD2 H 0.921 0.010 2 215 43 43 LEU N N 118.761 0.019 1 216 44 44 ALA H H 8.850 0.0 1 217 44 44 ALA HA H 3.596 0.010 1 218 44 44 ALA HB H 1.450 0.010 1 219 44 44 ALA N N 123.530 0.001 1 220 45 45 MET H H 7.662 0.002 1 221 45 45 MET HA H 4.191 0.010 1 222 45 45 MET HB2 H 2.123 0.010 2 223 45 45 MET HB3 H 2.222 0.010 2 224 45 45 MET HG2 H 2.706 0.010 2 225 45 45 MET HG3 H 2.783 0.010 2 226 45 45 MET HE H 2.123 0.010 1 227 45 45 MET N N 115.036 0.015 1 228 46 46 ARG H H 7.223 0.001 1 229 46 46 ARG HA H 4.176 0.010 1 230 46 46 ARG HB2 H 2.032 0.010 1 231 46 46 ARG HB3 H 2.032 0.010 1 232 46 46 ARG HG2 H 1.839 0.010 2 233 46 46 ARG HG3 H 1.718 0.010 2 234 46 46 ARG N N 120.039 0.031 1 235 47 47 LEU H H 8.211 0.002 1 236 47 47 LEU HA H 3.884 0.010 1 237 47 47 LEU HB2 H 1.907 0.010 2 238 47 47 LEU HB3 H 1.216 0.010 2 239 47 47 LEU HG H 1.317 0.010 1 240 47 47 LEU HD1 H 0.153 0.010 2 241 47 47 LEU HD2 H 0.779 0.010 2 242 47 47 LEU N N 121.331 0.08 1 243 48 48 ILE H H 8.541 0.001 1 244 48 48 ILE HA H 3.541 0.010 1 245 48 48 ILE HB H 1.973 0.010 1 246 48 48 ILE HG12 H 1.265 0.010 2 247 48 48 ILE HG13 H 1.499 0.010 2 248 48 48 ILE HG2 H 1.005 0.010 1 249 48 48 ILE HD1 H 0.717 0.010 1 250 48 48 ILE N N 119.029 0.014 1 251 49 49 ALA H H 7.599 0.0 1 252 49 49 ALA HA H 4.189 0.010 1 253 49 49 ALA HB H 1.541 0.010 1 254 49 49 ALA N N 123.860 0.05 1 255 50 50 ARG H H 7.961 0.001 1 256 50 50 ARG HA H 4.222 0.010 1 257 50 50 ARG HB2 H 1.907 0.010 2 258 50 50 ARG HB3 H 2.019 0.010 2 259 50 50 ARG HG2 H 0.812 0.010 2 260 50 50 ARG HG3 H 0.748 0.010 2 261 50 50 ARG HD2 H 3.465 0.010 2 262 50 50 ARG HD3 H 3.129 0.010 2 263 50 50 ARG N N 118.716 0.05 1 264 51 51 ILE H H 8.849 0.002 1 265 51 51 ILE HA H 3.346 0.010 1 266 51 51 ILE HB H 1.995 0.010 1 267 51 51 ILE HG12 H 1.916 0.010 2 268 51 51 ILE HG13 H 0.643 0.010 2 269 51 51 ILE HG2 H 0.826 0.010 1 270 51 51 ILE HD1 H 0.643 0.010 1 271 51 51 ILE N N 121.235 0.02 1 272 52 52 ARG H H 7.839 0.0 1 273 52 52 ARG HA H 4.053 0.010 1 274 52 52 ARG HB2 H 1.934 0.010 2 275 52 52 ARG HB3 H 1.995 0.010 2 276 52 52 ARG HG2 H 1.475 0.010 1 277 52 52 ARG HG3 H 1.475 0.010 1 278 52 52 ARG HD2 H 3.059 0.010 1 279 52 52 ARG N N 121.382 0.017 1 280 53 53 GLU H H 7.842 0.001 1 281 53 53 GLU HA H 3.953 0.010 1 282 53 53 GLU HB2 H 2.254 0.010 2 283 53 53 GLU HB3 H 2.069 0.010 2 284 53 53 GLU HG2 H 2.254 0.010 2 285 53 53 GLU HG3 H 2.510 0.010 2 286 53 53 GLU N N 118.986 0.012 1 287 54 54 GLU H H 8.504 0.001 1 288 54 54 GLU HA H 4.339 0.010 1 289 54 54 GLU HB2 H 1.764 0.010 2 290 54 54 GLU HB3 H 2.134 0.010 2 291 54 54 GLU HG2 H 2.332 0.010 2 292 54 54 GLU HG3 H 2.530 0.010 2 293 54 54 GLU N N 114.520 0.006 1 294 55 55 LEU H H 8.636 0.001 1 295 55 55 LEU HA H 4.669 0.010 1 296 55 55 LEU HB2 H 1.921 0.010 2 297 55 55 LEU HB3 H 1.588 0.010 2 298 55 55 LEU HG H 1.498 0.010 1 299 55 55 LEU HD1 H 0.910 0.010 2 300 55 55 LEU HD2 H 0.825 0.010 2 301 55 55 LEU N N 115.706 0.015 1 302 56 56 GLY H H 7.700 0.010 1 303 56 56 GLY HA2 H 3.940 0.010 1 304 56 56 GLY HA3 H 3.940 0.010 1 305 56 56 GLY N N 108.055 0.10 1 306 57 57 VAL H H 6.522 0.001 1 307 57 57 VAL HA H 4.407 0.010 1 308 57 57 VAL HB H 1.667 0.010 1 309 57 57 VAL HG1 H 0.732 0.010 1 310 57 57 VAL HG2 H 0.732 0.010 1 311 57 57 VAL N N 113.314 0.011 1 312 58 58 ASP H H 8.551 0.001 1 313 58 58 ASP HA H 4.679 0.010 1 314 58 58 ASP HB2 H 2.532 0.010 2 315 58 58 ASP HB3 H 2.394 0.010 2 316 58 58 ASP N N 124.593 0.031 1 317 59 59 LEU H H 8.397 0.002 1 318 59 59 LEU HA H 4.524 0.010 1 319 59 59 LEU HB2 H 1.047 0.010 2 320 59 59 LEU HB3 H 1.730 0.010 2 321 59 59 LEU HD1 H 0.640 0.010 2 322 59 59 LEU HD2 H 0.704 0.010 2 323 59 59 LEU N N 127.466 0.069 1 324 60 60 PRO HA H 4.407 0.010 1 325 60 60 PRO HB2 H 2.414 0.010 2 326 60 60 PRO HB3 H 1.753 0.010 2 327 60 60 PRO HG2 H 1.951 0.010 1 328 60 60 PRO HG3 H 1.951 0.010 1 329 61 61 ILE H H 8.746 0.003 1 330 61 61 ILE HA H 3.634 0.010 1 331 61 61 ILE HB H 1.746 0.008 1 332 61 61 ILE HG13 H 0.985 0.010 1 333 61 61 ILE HG2 H 0.869 0.010 1 334 61 61 ILE HD1 H 0.869 0.010 1 335 61 61 ILE N N 126.386 0.029 1 336 62 62 ARG H H 8.382 0.0 1 337 62 62 ARG HA H 3.997 0.010 1 338 62 62 ARG HB3 H 1.753 0.010 1 339 62 62 ARG HG2 H 1.655 0.010 1 340 62 62 ARG HG3 H 1.655 0.010 1 341 62 62 ARG N N 118.312 0.002 1 342 63 63 GLN H H 7.429 0.003 1 343 63 63 GLN HA H 4.004 0.010 1 344 63 63 GLN HB2 H 2.062 0.010 2 345 63 63 GLN HB3 H 1.944 0.010 2 346 63 63 GLN HG2 H 2.165 0.01 1 347 63 63 GLN HG3 H 2.165 0.01 1 348 63 63 GLN HE21 H 7.738 0.003 1 349 63 63 GLN HE22 H 7.070 0.002 1 350 63 63 GLN N N 118.042 0.03 1 351 63 63 GLN NE2 N 114.564 0.017 1 352 64 64 LEU H H 7.246 0.0 1 353 64 64 LEU HA H 3.831 0.010 1 354 64 64 LEU HB2 H 1.052 0.010 2 355 64 64 LEU HB3 H 1.611 0.010 2 356 64 64 LEU HG H 0.998 0.010 1 357 64 64 LEU HD2 H 0.161 0.010 1 358 64 64 LEU N N 119.859 0.015 1 359 65 65 PHE H H 7.414 0.003 1 360 65 65 PHE HA H 4.262 0.010 1 361 65 65 PHE HB2 H 3.179 0.010 2 362 65 65 PHE HB3 H 2.883 0.010 2 363 65 65 PHE HZ H 7.229 0.010 1 364 65 65 PHE N N 112.448 0.045 1 365 66 66 SER H H 7.639 0.002 1 366 66 66 SER HA H 4.361 0.010 1 367 66 66 SER HB2 H 3.961 0.010 1 368 66 66 SER HB3 H 3.961 0.010 1 369 66 66 SER N N 114.044 0.005 1 370 67 67 SER H H 7.678 0.010 1 371 67 67 SER HB2 H 3.665 0.010 1 372 67 67 SER N N 115.358 0.10 1 373 68 68 PRO HA H 4.974 0.010 1 374 68 68 PRO HB2 H 2.359 0.010 2 375 68 68 PRO HB3 H 2.474 0.010 2 376 68 68 PRO HD2 H 3.771 0.010 2 377 68 68 PRO HD3 H 3.421 0.010 2 378 69 69 THR H H 8.241 0.001 1 379 69 69 THR HA H 5.518 0.010 1 380 69 69 THR HB H 4.675 0.010 1 381 69 69 THR HG2 H 1.013 0.010 1 382 69 69 THR N N 119.410 0.01 1 383 70 70 PRO HA H 3.793 0.010 1 384 70 70 PRO HB2 H 1.584 0.010 2 385 70 70 PRO HB3 H 1.865 0.010 2 386 70 70 PRO HG2 H 1.992 0.010 1 387 70 70 PRO HG3 H 1.992 0.010 1 388 70 70 PRO HD3 H 3.567 0.010 1 389 71 71 ALA H H 8.792 0.0 1 390 71 71 ALA HA H 4.111 0.010 1 391 71 71 ALA HB H 1.291 0.010 1 392 71 71 ALA N N 116.083 0.005 1 393 72 72 GLY H H 8.178 0.0 1 394 72 72 GLY HA2 H 3.994 0.010 2 395 72 72 GLY HA3 H 3.708 0.010 2 396 72 72 GLY N N 108.980 0.007 1 397 73 73 VAL H H 9.147 0.002 1 398 73 73 VAL HA H 3.563 0.010 1 399 73 73 VAL HB H 2.039 0.010 1 400 73 73 VAL HG1 H 0.808 0.010 2 401 73 73 VAL HG2 H 1.125 0.010 2 402 73 73 VAL N N 126.432 0.015 1 403 74 74 ALA H H 8.656 0.0 1 404 74 74 ALA HA H 3.762 0.010 1 405 74 74 ALA HB H 1.410 0.010 1 406 74 74 ALA N N 121.459 0.006 1 407 75 75 ARG H H 7.673 0.003 1 408 75 75 ARG HA H 4.028 0.010 1 409 75 75 ARG HB3 H 1.986 0.010 1 410 75 75 ARG HG2 H 1.558 0.010 2 411 75 75 ARG HG3 H 1.851 0.010 2 412 75 75 ARG HD2 H 3.294 0.010 1 413 75 75 ARG N N 118.077 0.047 1 414 76 76 ALA H H 7.864 0.0 1 415 76 76 ALA HA H 4.146 0.010 1 416 76 76 ALA HB H 1.449 0.010 1 417 76 76 ALA N N 123.573 0.006 1 418 77 77 LEU H H 8.448 0.002 1 419 77 77 LEU HA H 3.971 0.010 1 420 77 77 LEU HB2 H 1.829 0.010 2 421 77 77 LEU HB3 H 1.453 0.010 2 422 77 77 LEU HG H 1.947 0.010 1 423 77 77 LEU HD1 H 0.710 0.010 1 424 77 77 LEU HD2 H 0.710 0.010 1 425 77 77 LEU N N 117.932 0.125 1 426 78 78 ALA H H 7.765 0.010 1 427 78 78 ALA HA H 4.149 0.010 1 428 78 78 ALA HB H 1.467 0.010 1 429 78 78 ALA N N 121.744 0.10 1 430 79 79 ALA H H 7.596 0.001 1 431 79 79 ALA HA H 4.198 0.010 1 432 79 79 ALA HB H 1.437 0.010 1 433 79 79 ALA N N 119.991 0.021 1 434 80 80 LYS H H 7.768 0.010 1 435 80 80 LYS HB2 H 1.721 0.010 1 436 80 80 LYS N N 118.173 0.10 1 437 82 82 ALA H H 7.806 0.010 1 438 82 82 ALA N N 121.892 0.10 1 439 84 84 TRP HE1 H 10.104 0.010 1 440 84 84 TRP HZ2 H 7.398 0.010 1 441 84 84 TRP HH2 H 7.158 0.010 1 442 84 84 TRP NE1 N 129.309 0.10 1 443 88 88 GLN HA H 4.224 0.010 1 444 88 88 GLN HG3 H 2.185 0.010 1 445 88 88 GLN HE21 H 6.807 0.010 1 446 88 88 GLN HE22 H 7.417 0.010 1 447 88 88 GLN NE2 N 112.647 0.10 1 448 89 89 PHE H H 8.141 0.010 1 449 89 89 PHE N N 120.627 0.10 1 450 90 90 GLU HA H 4.219 0.010 1 451 90 90 GLU HB2 H 2.003 0.010 1 452 91 91 LYS H H 7.887 0.004 1 453 91 91 LYS HA H 4.092 0.010 1 454 91 91 LYS HB2 H 1.794 0.010 2 455 91 91 LYS HB3 H 1.676 0.010 2 456 91 91 LYS HG2 H 1.355 0.010 1 457 91 91 LYS HG3 H 1.355 0.010 1 458 91 91 LYS HD3 H 1.676 0.010 1 459 91 91 LYS N N 127.403 0.016 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_4 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 2 2 ALA HA H 4.299 0.01 1 2 2 2 ALA HB H 1.312 0.01 1 3 3 3 MET H H 8.445 0.01 1 4 3 3 MET HA H 4.411 0.01 1 5 3 3 MET HB2 H 2.028 0.01 2 6 3 3 MET HB3 H 2.027 0.01 2 7 3 3 MET HG2 H 2.576 0.01 2 8 3 3 MET HG3 H 2.576 0.01 2 9 3 3 MET HE H 2.093 0.01 1 10 4 4 ALA HA H 4.241 0.01 1 11 4 4 ALA HB H 1.312 0.01 1 12 5 5 LYS H H 8.258 0.01 1 13 5 5 LYS HA H 4.241 0.01 1 14 5 5 LYS HB2 H 1.731 0.01 2 15 5 5 LYS HB3 H 1.718 0.01 2 16 5 5 LYS HG2 H 1.388 0.01 2 17 5 5 LYS HG3 H 1.434 0.01 2 18 5 5 LYS HD2 H 1.638 0.01 1 19 5 5 LYS HD3 H 1.638 0.01 1 20 5 5 LYS HE2 H 2.970 0.01 2 21 5 5 LYS HE3 H 2.972 0.01 2 22 6 6 ALA H H 8.401 0.01 1 23 6 6 ALA HA H 4.558 0.01 1 24 6 6 ALA HB H 1.339 0.01 1 25 7 7 PRO HA H 4.316 0.01 1 26 7 7 PRO HB2 H 2.191 0.01 2 27 7 7 PRO HB3 H 1.803 0.01 2 28 7 7 PRO HG2 H 2.007 0.01 1 29 7 7 PRO HG3 H 2.007 0.01 1 30 7 7 PRO HD2 H 3.372 0.01 2 31 7 7 PRO HD3 H 3.699 0.01 2 32 8 8 GLU H H 8.734 0.01 1 33 8 8 GLU HA H 4.378 0.01 1 34 8 8 GLU HB2 H 1.899 0.01 2 35 8 8 GLU HB3 H 2.014 0.01 2 36 8 8 GLU HG2 H 2.243 0.01 2 37 8 8 GLU HG3 H 2.243 0.01 2 38 9 9 SER H H 8.701 0.01 1 39 9 9 SER HA H 4.506 0.01 1 40 9 9 SER HB2 H 3.905 0.01 2 41 9 9 SER HB3 H 4.237 0.01 2 42 10 10 ALA H H 8.577 0.01 1 43 10 10 ALA HA H 4.096 0.01 1 44 10 10 ALA HB H 1.470 0.01 1 45 11 11 THR H H 8.189 0.01 1 46 11 11 THR HA H 3.804 0.01 1 47 11 11 THR HB H 3.987 0.01 1 48 11 11 THR HG2 H 1.203 0.01 1 49 12 12 GLU H H 8.074 0.01 1 50 12 12 GLU HA H 3.572 0.01 1 51 12 12 GLU HB2 H 1.717 0.01 2 52 12 12 GLU HB3 H 2.267 0.01 2 53 12 12 GLU HG2 H 1.826 0.01 2 54 12 12 GLU HG3 H 2.207 0.01 2 55 13 13 LYS H H 8.163 0.01 1 56 13 13 LYS HA H 3.884 0.01 1 57 13 13 LYS HB2 H 1.895 0.01 2 58 13 13 LYS HB3 H 1.895 0.01 2 59 13 13 LYS HG2 H 1.563 0.01 2 60 13 13 LYS HG3 H 1.362 0.01 2 61 13 13 LYS HD2 H 1.621 0.01 2 62 13 13 LYS HD3 H 1.629 0.01 2 63 13 13 LYS HE2 H 2.884 0.01 2 64 13 13 LYS HE3 H 2.884 0.01 2 65 14 14 VAL H H 7.752 0.01 1 66 14 14 VAL HA H 3.769 0.01 1 67 14 14 VAL HB H 2.175 0.01 1 68 14 14 VAL HG1 H 0.905 0.01 2 69 14 14 VAL HG2 H 1.096 0.01 2 70 15 15 LEU H H 8.324 0.01 1 71 15 15 LEU HA H 3.953 0.01 1 72 15 15 LEU HB2 H 2.012 0.01 2 73 15 15 LEU HB3 H 1.068 0.01 2 74 15 15 LEU HG H 1.820 0.01 1 75 15 15 LEU HD1 H 0.813 0.01 2 76 15 15 LEU HD2 H 0.888 0.01 2 77 16 16 CYS H H 8.507 0.01 1 78 16 16 CYS HA H 3.633 0.01 1 79 16 16 CYS HB2 H 2.971 0.01 2 80 16 16 CYS HB3 H 2.969 0.01 2 81 17 17 ALA H H 7.609 0.01 1 82 17 17 ALA HA H 4.188 0.01 1 83 17 17 ALA HB H 1.579 0.01 1 84 18 18 LEU H H 8.687 0.01 1 85 18 18 LEU HA H 4.231 0.01 1 86 18 18 LEU HB2 H 1.255 0.01 2 87 18 18 LEU HB3 H 2.061 0.01 2 88 18 18 LEU HG H 2.079 0.01 1 89 18 18 LEU HD1 H 0.824 0.01 2 90 18 18 LEU HD2 H 0.691 0.01 2 91 19 19 TYR H H 9.158 0.01 1 92 19 19 TYR HA H 3.953 0.01 1 93 19 19 TYR HB2 H 3.538 0.01 2 94 19 19 TYR HB3 H 2.747 0.01 2 95 19 19 TYR HD1 H 7.110 0.01 3 96 19 19 TYR HD2 H 7.110 0.01 3 97 19 19 TYR HE1 H 6.674 0.01 3 98 19 19 TYR HE2 H 6.674 0.01 3 99 20 20 ALA H H 7.786 0.01 1 100 20 20 ALA HA H 3.869 0.01 1 101 20 20 ALA HB H 1.494 0.01 1 102 21 21 GLU H H 8.059 0.01 1 103 21 21 GLU HA H 4.000 0.01 1 104 21 21 GLU HB2 H 2.265 0.01 2 105 21 21 GLU HB3 H 2.266 0.01 2 106 21 21 GLU HG2 H 1.956 0.01 2 107 21 21 GLU HG3 H 2.400 0.01 2 108 22 22 ILE H H 8.296 0.01 1 109 22 22 ILE HA H 3.897 0.01 1 110 22 22 ILE HB H 2.085 0.01 1 111 22 22 ILE HG12 H 1.323 0.01 2 112 22 22 ILE HG13 H 1.723 0.01 2 113 22 22 ILE HG2 H 1.011 0.01 1 114 22 22 ILE HD1 H 0.802 0.01 1 115 23 23 LEU H H 8.472 0.01 1 116 23 23 LEU HA H 4.124 0.01 1 117 23 23 LEU HB2 H 1.822 0.01 2 118 23 23 LEU HB3 H 1.376 0.01 2 119 23 23 LEU HG H 1.582 0.01 1 120 23 23 LEU HD1 H 0.683 0.01 2 121 23 23 LEU HD2 H 0.237 0.01 2 122 24 24 GLY H H 7.856 0.01 1 123 24 24 GLY HA2 H 3.905 0.01 2 124 24 24 GLY HA3 H 3.909 0.01 2 125 25 25 VAL H H 7.345 0.01 1 126 25 25 VAL HA H 4.581 0.01 1 127 25 25 VAL HB H 2.130 0.01 1 128 25 25 VAL HG1 H 0.867 0.01 2 129 25 25 VAL HG2 H 0.713 0.01 2 130 26 26 GLU H H 8.425 0.01 1 131 26 26 GLU HA H 4.015 0.01 1 132 26 26 GLU HB2 H 1.982 0.01 2 133 26 26 GLU HB3 H 1.943 0.01 2 134 26 26 GLU HG2 H 2.200 0.01 2 135 26 26 GLU HG3 H 2.305 0.01 2 136 27 27 ARG H H 7.722 0.01 1 137 27 27 ARG HA H 4.456 0.01 1 138 27 27 ARG HB2 H 1.714 0.01 2 139 27 27 ARG HB3 H 1.650 0.01 2 140 27 27 ARG HG2 H 1.475 0.01 2 141 27 27 ARG HG3 H 1.405 0.01 2 142 27 27 ARG HD2 H 3.116 0.01 2 143 27 27 ARG HD3 H 3.116 0.01 2 144 28 28 VAL H H 8.335 0.01 1 145 28 28 VAL HA H 4.064 0.01 1 146 28 28 VAL HB H 2.013 0.01 1 147 28 28 VAL HG1 H 1.036 0.01 2 148 28 28 VAL HG2 H 0.823 0.01 2 149 29 29 GLY H H 9.213 0.01 1 150 29 29 GLY HA2 H 4.452 0.01 2 151 29 29 GLY HA3 H 3.664 0.01 2 152 30 30 VAL H H 8.145 0.01 1 153 30 30 VAL HA H 3.575 0.01 1 154 30 30 VAL HB H 2.015 0.01 1 155 30 30 VAL HG1 H 0.829 0.01 2 156 30 30 VAL HG2 H 0.832 0.01 2 157 31 31 ASP H H 8.135 0.01 1 158 31 31 ASP HA H 5.035 0.01 1 159 31 31 ASP HB2 H 2.952 0.01 2 160 31 31 ASP HB3 H 2.467 0.01 2 161 32 32 ASP H H 7.282 0.01 1 162 32 32 ASP HA H 4.612 0.01 1 163 32 32 ASP HB2 H 2.399 0.01 2 164 32 32 ASP HB3 H 2.938 0.01 2 165 33 33 ALA H H 8.891 0.01 1 166 33 33 ALA HA H 4.083 0.01 1 167 33 33 ALA HB H 1.355 0.01 1 168 34 34 PHE H H 8.395 0.01 1 169 34 34 PHE HA H 3.934 0.01 1 170 34 34 PHE HB2 H 2.818 0.01 2 171 34 34 PHE HB3 H 3.284 0.01 2 172 34 34 PHE HD1 H 6.499 0.01 3 173 34 34 PHE HD2 H 6.499 0.01 3 174 34 34 PHE HE1 H 6.915 0.01 3 175 34 34 PHE HE2 H 6.915 0.01 3 176 34 34 PHE HZ H 6.851 0.01 1 177 35 35 HIS H H 8.349 0.01 1 178 35 35 HIS HA H 4.298 0.01 1 179 35 35 HIS HB2 H 3.124 0.01 2 180 35 35 HIS HB3 H 3.139 0.01 2 181 35 35 HIS HD2 H 7.006 0.01 1 182 35 35 HIS HE1 H 7.464 0.01 1 183 36 36 ASP H H 6.735 0.01 1 184 36 36 ASP HA H 4.480 0.01 1 185 36 36 ASP HB2 H 2.715 0.01 2 186 36 36 ASP HB3 H 2.715 0.01 2 187 37 37 LEU H H 7.046 0.01 1 188 37 37 LEU HA H 4.343 0.01 1 189 37 37 LEU HB2 H 1.558 0.01 2 190 37 37 LEU HB3 H 1.770 0.01 2 191 37 37 LEU HG H 1.723 0.01 1 192 37 37 LEU HD1 H 0.939 0.01 2 193 37 37 LEU HD2 H 0.915 0.01 2 194 38 38 GLY H H 7.446 0.01 1 195 38 38 GLY HA2 H 3.626 0.01 2 196 38 38 GLY HA3 H 4.171 0.01 2 197 39 39 GLY H H 7.631 0.01 1 198 39 39 GLY HA2 H 2.107 0.01 2 199 39 39 GLY HA3 H 3.020 0.01 2 200 40 40 SER H H 6.784 0.01 1 201 40 40 SER HA H 4.932 0.01 1 202 40 40 SER HB2 H 4.386 0.01 2 203 40 40 SER HB3 H 3.992 0.01 2 204 42 42 ALA HA H 4.195 0.01 1 205 42 42 ALA HB H 1.428 0.01 1 206 43 43 LEU H H 7.810 0.01 1 207 43 43 LEU HA H 4.160 0.01 1 208 43 43 LEU HB2 H 1.500 0.01 2 209 43 43 LEU HB3 H 1.815 0.01 2 210 43 43 LEU HG H 1.723 0.01 1 211 43 43 LEU HD1 H 0.956 0.01 2 212 43 43 LEU HD2 H 0.927 0.01 2 213 44 44 ALA H H 8.855 0.01 1 214 44 44 ALA HA H 3.587 0.01 1 215 44 44 ALA HB H 1.457 0.01 1 216 45 45 MET H H 7.665 0.01 1 217 45 45 MET HA H 4.205 0.01 1 218 45 45 MET HB2 H 2.123 0.01 2 219 45 45 MET HB3 H 2.224 0.01 2 220 45 45 MET HG2 H 2.711 0.01 2 221 45 45 MET HG3 H 2.764 0.01 2 222 45 45 MET HE H 2.106 0.01 1 223 46 46 ARG H H 7.227 0.01 1 224 46 46 ARG HA H 4.187 0.01 1 225 46 46 ARG HB2 H 2.038 0.01 2 226 46 46 ARG HB3 H 2.038 0.01 2 227 46 46 ARG HG2 H 1.851 0.01 2 228 46 46 ARG HG3 H 1.741 0.01 2 229 46 46 ARG HD2 H 3.273 0.01 2 230 46 46 ARG HD3 H 3.206 0.01 2 231 47 47 LEU H H 8.212 0.01 1 232 47 47 LEU HA H 3.891 0.01 1 233 47 47 LEU HB2 H 1.914 0.01 2 234 47 47 LEU HB3 H 1.225 0.01 2 235 47 47 LEU HG H 1.303 0.01 1 236 47 47 LEU HD1 H 0.172 0.01 2 237 47 47 LEU HD2 H 0.765 0.01 2 238 48 48 ILE H H 8.543 0.01 1 239 48 48 ILE HA H 3.542 0.01 1 240 48 48 ILE HB H 1.977 0.01 1 241 48 48 ILE HG12 H 1.269 0.01 2 242 48 48 ILE HG13 H 1.496 0.01 2 243 48 48 ILE HG2 H 1.002 0.01 1 244 48 48 ILE HD1 H 0.717 0.01 1 245 49 49 ALA H H 7.605 0.01 1 246 49 49 ALA HA H 4.191 0.01 1 247 49 49 ALA HB H 1.550 0.01 1 248 50 50 ARG H H 7.964 0.01 1 249 50 50 ARG HA H 4.242 0.01 1 250 50 50 ARG HB2 H 1.925 0.01 2 251 50 50 ARG HB3 H 2.025 0.01 2 252 50 50 ARG HG2 H 0.849 0.01 2 253 50 50 ARG HG3 H 0.737 0.01 2 254 50 50 ARG HD2 H 3.457 0.01 2 255 50 50 ARG HD3 H 3.135 0.01 2 256 51 51 ILE H H 8.851 0.01 1 257 51 51 ILE HA H 3.355 0.01 1 258 51 51 ILE HB H 1.999 0.01 1 259 51 51 ILE HG12 H 1.922 0.01 2 260 51 51 ILE HG13 H 0.650 0.01 2 261 51 51 ILE HG2 H 0.846 0.01 1 262 51 51 ILE HD1 H 0.650 0.01 1 263 52 52 ARG H H 7.845 0.01 1 264 52 52 ARG HA H 4.061 0.01 1 265 52 52 ARG HB2 H 1.950 0.01 2 266 52 52 ARG HB3 H 2.002 0.01 2 267 52 52 ARG HG2 H 1.453 0.01 2 268 52 52 ARG HG3 H 1.500 0.01 2 269 52 52 ARG HD2 H 3.045 0.01 1 270 53 53 GLU H H 7.844 0.01 1 271 53 53 GLU HA H 3.955 0.01 1 272 53 53 GLU HB2 H 2.260 0.01 2 273 53 53 GLU HB3 H 2.069 0.01 2 274 53 53 GLU HG2 H 2.261 0.01 2 275 53 53 GLU HG3 H 2.511 0.01 2 276 54 54 GLU H H 8.509 0.01 1 277 54 54 GLU HA H 4.341 0.01 1 278 54 54 GLU HB2 H 1.770 0.01 2 279 54 54 GLU HB3 H 2.141 0.01 2 280 54 54 GLU HG2 H 2.316 0.01 2 281 54 54 GLU HG3 H 2.542 0.01 2 282 55 55 LEU H H 8.639 0.01 1 283 55 55 LEU HA H 4.667 0.01 1 284 55 55 LEU HB2 H 1.928 0.01 2 285 55 55 LEU HB3 H 1.591 0.01 2 286 55 55 LEU HG H 1.495 0.01 1 287 55 55 LEU HD1 H 0.925 0.01 2 288 55 55 LEU HD2 H 0.820 0.01 2 289 56 56 GLY H H 7.704 0.01 1 290 56 56 GLY HA2 H 3.945 0.01 2 291 56 56 GLY HA3 H 3.948 0.01 2 292 57 57 VAL H H 6.525 0.01 1 293 57 57 VAL HA H 4.409 0.01 1 294 57 57 VAL HB H 1.674 0.01 1 295 57 57 VAL HG1 H 0.761 0.01 2 296 57 57 VAL HG2 H 0.725 0.01 2 297 58 58 ASP H H 8.549 0.01 1 298 58 58 ASP HA H 4.667 0.01 1 299 58 58 ASP HB2 H 2.536 0.01 2 300 58 58 ASP HB3 H 2.405 0.01 2 301 59 59 LEU H H 8.395 0.01 1 302 59 59 LEU HA H 4.537 0.01 1 303 59 59 LEU HB2 H 1.070 0.01 2 304 59 59 LEU HB3 H 1.741 0.01 2 305 59 59 LEU HG H 1.403 0.01 1 306 59 59 LEU HD1 H 0.637 0.01 2 307 59 59 LEU HD2 H 0.680 0.01 2 308 60 60 PRO HA H 4.427 0.01 1 309 60 60 PRO HB2 H 2.399 0.01 2 310 60 60 PRO HB3 H 1.741 0.01 2 311 60 60 PRO HG2 H 1.935 0.01 2 312 60 60 PRO HG3 H 1.936 0.01 2 313 60 60 PRO HD2 H 3.358 0.01 2 314 60 60 PRO HD3 H 3.842 0.01 2 315 61 61 ILE H H 8.738 0.01 1 316 61 61 ILE HA H 3.650 0.01 1 317 61 61 ILE HB H 1.745 0.01 1 318 61 61 ILE HG12 H 1.264 0.01 2 319 61 61 ILE HG13 H 1.006 0.01 2 320 61 61 ILE HG2 H 0.910 0.01 1 321 61 61 ILE HD1 H 0.871 0.01 1 322 62 62 ARG H H 8.384 0.01 1 323 62 62 ARG HA H 4.010 0.01 1 324 62 62 ARG HB2 H 1.778 0.01 2 325 62 62 ARG HB3 H 1.770 0.01 2 326 62 62 ARG HG2 H 1.622 0.01 2 327 62 62 ARG HG3 H 1.623 0.01 2 328 62 62 ARG HD2 H 3.163 0.01 2 329 62 62 ARG HD3 H 3.163 0.01 2 330 63 63 GLN H H 7.433 0.01 1 331 63 63 GLN HA H 4.012 0.01 1 332 63 63 GLN HB2 H 2.068 0.01 2 333 63 63 GLN HB3 H 1.948 0.01 2 334 63 63 GLN HG2 H 2.175 0.01 1 335 63 63 GLN HG3 H 2.175 0.01 1 336 63 63 GLN HE21 H 7.732 0.01 1 337 63 63 GLN HE22 H 7.069 0.01 1 338 64 64 LEU H H 7.250 0.01 1 339 64 64 LEU HA H 3.833 0.01 1 340 64 64 LEU HB2 H 1.078 0.01 2 341 64 64 LEU HB3 H 1.624 0.01 2 342 64 64 LEU HG H 0.989 0.01 1 343 64 64 LEU HD1 H 0.395 0.01 2 344 64 64 LEU HD2 H 0.156 0.01 2 345 65 65 PHE H H 7.415 0.01 1 346 65 65 PHE HA H 4.271 0.01 1 347 65 65 PHE HB2 H 3.181 0.01 2 348 65 65 PHE HB3 H 2.890 0.01 2 349 65 65 PHE HD1 H 7.044 0.01 3 350 65 65 PHE HD2 H 7.044 0.01 3 351 65 65 PHE HE1 H 7.139 0.01 3 352 65 65 PHE HE2 H 7.139 0.01 3 353 65 65 PHE HZ H 7.215 0.01 1 354 66 66 SER H H 7.642 0.01 1 355 66 66 SER HA H 4.363 0.01 1 356 66 66 SER HB2 H 3.939 0.01 2 357 66 66 SER HB3 H 3.979 0.01 2 358 67 67 SER H H 7.678 0.01 1 359 67 67 SER HA H 4.824 0.01 1 360 67 67 SER HB2 H 3.688 0.01 2 361 67 67 SER HB3 H 3.827 0.01 2 362 68 68 PRO HA H 5.003 0.01 1 363 68 68 PRO HB2 H 2.414 0.01 2 364 68 68 PRO HB3 H 2.513 0.01 2 365 68 68 PRO HG2 H 2.288 0.01 2 366 68 68 PRO HG3 H 2.289 0.01 2 367 68 68 PRO HD2 H 3.785 0.01 2 368 68 68 PRO HD3 H 3.433 0.01 2 369 69 69 THR H H 8.242 0.01 1 370 69 69 THR HA H 5.523 0.01 1 371 69 69 THR HB H 4.674 0.01 1 372 69 69 THR HG2 H 1.013 0.01 1 373 70 70 PRO HA H 3.785 0.01 1 374 70 70 PRO HB2 H 1.586 0.01 2 375 70 70 PRO HB3 H 1.885 0.01 2 376 70 70 PRO HG2 H 2.026 0.01 2 377 70 70 PRO HG3 H 1.992 0.01 2 378 70 70 PRO HD3 H 3.569 0.01 1 379 71 71 ALA H H 8.787 0.01 1 380 71 71 ALA HA H 4.117 0.01 1 381 71 71 ALA HB H 1.294 0.01 1 382 72 72 GLY H H 8.180 0.01 1 383 72 72 GLY HA2 H 3.994 0.01 2 384 72 72 GLY HA3 H 3.715 0.01 2 385 73 73 VAL H H 9.146 0.01 1 386 73 73 VAL HA H 3.553 0.01 1 387 73 73 VAL HB H 2.052 0.01 1 388 73 73 VAL HG1 H 0.800 0.01 2 389 73 73 VAL HG2 H 1.128 0.01 2 390 74 74 ALA H H 8.657 0.01 1 391 74 74 ALA HA H 3.766 0.01 1 392 74 74 ALA HB H 1.418 0.01 1 393 75 75 ARG H H 7.676 0.01 1 394 75 75 ARG HA H 4.031 0.01 1 395 75 75 ARG HB2 H 1.916 0.01 2 396 75 75 ARG HB3 H 1.987 0.01 2 397 75 75 ARG HG2 H 1.560 0.01 2 398 75 75 ARG HG3 H 1.844 0.01 2 399 75 75 ARG HD2 H 3.273 0.01 2 400 75 75 ARG HD3 H 3.163 0.01 2 401 76 76 ALA H H 7.867 0.01 1 402 76 76 ALA HA H 4.148 0.01 1 403 76 76 ALA HB H 1.466 0.01 1 404 77 77 LEU H H 8.458 0.01 1 405 77 77 LEU HA H 3.953 0.01 1 406 77 77 LEU HB2 H 1.825 0.01 2 407 77 77 LEU HB3 H 1.495 0.01 2 408 77 77 LEU HG H 1.950 0.01 1 409 77 77 LEU HD1 H 0.717 0.01 2 410 77 77 LEU HD2 H 0.721 0.01 2 411 78 78 ALA H H 7.769 0.01 1 412 78 78 ALA HA H 4.148 0.01 1 413 78 78 ALA HB H 1.466 0.01 1 414 79 79 ALA H H 7.597 0.01 1 415 79 79 ALA HA H 4.195 0.01 1 416 79 79 ALA HB H 1.428 0.01 1 417 80 80 LYS H H 7.764 0.01 1 418 80 80 LYS HA H 4.247 0.01 1 419 80 80 LYS HB2 H 1.737 0.01 2 420 80 80 LYS HB3 H 1.853 0.01 2 421 80 80 LYS HG3 H 2.208 0.01 1 422 80 80 LYS HD2 H 1.883 0.01 2 423 80 80 LYS HD3 H 2.025 0.01 2 424 81 81 SER H H 7.905 0.01 1 425 81 81 SER HA H 4.456 0.01 1 426 81 81 SER HB2 H 3.867 0.01 2 427 81 81 SER HB3 H 3.867 0.01 2 428 82 82 ALA H H 7.801 0.01 1 429 82 82 ALA HB H 1.489 0.01 1 430 83 83 SER HA H 4.312 0.01 1 431 83 83 SER HB2 H 3.785 0.01 2 432 83 83 SER HB3 H 3.785 0.01 2 433 84 84 TRP H H 7.812 0.01 1 434 84 84 TRP HA H 4.636 0.01 1 435 84 84 TRP HB2 H 3.229 0.01 2 436 84 84 TRP HB3 H 3.229 0.01 2 437 84 84 TRP HE3 H 7.488 0.01 1 438 84 84 TRP HZ2 H 7.390 0.01 1 439 84 84 TRP HZ3 H 6.978 0.01 1 440 84 84 TRP HH2 H 7.091 0.01 1 441 85 85 SER H H 7.841 0.01 1 442 85 85 SER HA H 4.303 0.01 1 443 85 85 SER HB2 H 3.612 0.01 2 444 85 85 SER HB3 H 3.614 0.01 2 445 86 86 HIS H H 8.023 0.01 1 446 87 87 PRO HA H 4.314 0.01 1 447 87 87 PRO HB2 H 2.191 0.01 2 448 87 87 PRO HB3 H 1.751 0.01 2 449 87 87 PRO HG2 H 1.929 0.01 1 450 87 87 PRO HG3 H 1.929 0.01 1 451 88 88 GLN H H 8.719 0.01 1 452 88 88 GLN HA H 4.236 0.01 1 453 88 88 GLN HB2 H 1.873 0.01 2 454 88 88 GLN HB3 H 1.949 0.01 2 455 88 88 GLN HG2 H 2.257 0.01 2 456 88 88 GLN HG3 H 2.192 0.01 2 457 88 88 GLN HE21 H 6.810 0.01 1 458 88 88 GLN HE22 H 7.420 0.01 1 459 89 89 PHE H H 8.139 0.01 1 460 89 89 PHE HA H 4.643 0.01 1 461 89 89 PHE HB2 H 3.157 0.01 2 462 89 89 PHE HB3 H 2.961 0.01 2 463 89 89 PHE HD1 H 7.209 0.01 3 464 89 89 PHE HD2 H 7.209 0.01 3 465 89 89 PHE HE1 H 7.266 0.01 3 466 89 89 PHE HE2 H 7.266 0.01 3 467 89 89 PHE HZ H 7.266 0.01 1 468 90 90 GLU H H 8.288 0.01 1 469 90 90 GLU HA H 4.220 0.01 1 470 90 90 GLU HB2 H 2.006 0.01 2 471 90 90 GLU HB3 H 1.867 0.01 2 472 91 91 LYS H H 7.886 0.01 1 473 91 91 LYS HA H 4.090 0.01 1 474 91 91 LYS HB2 H 1.787 0.01 2 475 91 91 LYS HB3 H 1.680 0.01 2 476 91 91 LYS HG2 H 1.372 0.01 2 477 91 91 LYS HG3 H 1.372 0.01 2 478 91 91 LYS HD3 H 1.684 0.01 1 479 91 91 LYS HE2 H 2.986 0.01 2 480 91 91 LYS HE3 H 2.983 0.01 2 stop_ save_