data_18122 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N resonance assignments of Photoactive Yellow Protein ; _BMRB_accession_number 18122 _BMRB_flat_file_name bmr18122.str _Entry_type original _Submission_date 2011-12-08 _Accession_date 2011-12-08 _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 Pool Trijntje J. . 2 Oktaviani Nur A. . 3 Kamikubo Hironari . . 4 Kataoka Mikio . . 5 Mulder Frans A.A . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 597 "13C chemical shifts" 544 "15N chemical shifts" 132 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-25 update BMRB 'update entry citation' 2011-12-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6321 'PYP delta25' 6322 'PYP delta25' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C, and (15)N resonance assignment of photoactive yellow protein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22528767 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pool Trijntje J. . 2 Oktaviani 'Nur Alia' . . 3 Kamikubo Hironari . . 4 Kataoka Mikio . . 5 Mulder Frans A.A. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 97 _Page_last 100 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Photoactive Yellow Protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PYP $PYP chromophore $HC4 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PYP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PYP _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; MEHVAFGSEDIENTLAKMDD GQLDGLAFGAIQLDGDGNIL QYNAAEGDITGRDPKQVIGK NFFKDVAPCTDSPEFYGKFK EGVASGNLNTMFEYTFDYQM TPTKVKVHMKKALSGDSYWV FVKRV ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 HIS 4 VAL 5 ALA 6 PHE 7 GLY 8 SER 9 GLU 10 ASP 11 ILE 12 GLU 13 ASN 14 THR 15 LEU 16 ALA 17 LYS 18 MET 19 ASP 20 ASP 21 GLY 22 GLN 23 LEU 24 ASP 25 GLY 26 LEU 27 ALA 28 PHE 29 GLY 30 ALA 31 ILE 32 GLN 33 LEU 34 ASP 35 GLY 36 ASP 37 GLY 38 ASN 39 ILE 40 LEU 41 GLN 42 TYR 43 ASN 44 ALA 45 ALA 46 GLU 47 GLY 48 ASP 49 ILE 50 THR 51 GLY 52 ARG 53 ASP 54 PRO 55 LYS 56 GLN 57 VAL 58 ILE 59 GLY 60 LYS 61 ASN 62 PHE 63 PHE 64 LYS 65 ASP 66 VAL 67 ALA 68 PRO 69 CYS 70 THR 71 ASP 72 SER 73 PRO 74 GLU 75 PHE 76 TYR 77 GLY 78 LYS 79 PHE 80 LYS 81 GLU 82 GLY 83 VAL 84 ALA 85 SER 86 GLY 87 ASN 88 LEU 89 ASN 90 THR 91 MET 92 PHE 93 GLU 94 TYR 95 THR 96 PHE 97 ASP 98 TYR 99 GLN 100 MET 101 THR 102 PRO 103 THR 104 LYS 105 VAL 106 LYS 107 VAL 108 HIS 109 MET 110 LYS 111 LYS 112 ALA 113 LEU 114 SER 115 GLY 116 ASP 117 SER 118 TYR 119 TRP 120 VAL 121 PHE 122 VAL 123 LYS 124 ARG 125 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 PDB 1D7E "Crystal Structure Of The P65 Crystal Form Of Photoactive Yellow Protein" 97.60 122 100.00 100.00 1.65e-83 PDB 1F98 "Crystal Structure Of The Photoactive Yellow Protein Mutant T50v" 100.00 125 99.20 99.20 1.15e-85 PDB 1F9I "Crystal Structure Of The Photoactive Yellow Protein Mutant Y42f" 100.00 125 99.20 100.00 9.22e-86 PDB 1GSV "Crystal Structure Of The P65 Crystal Form Of Photoactive Yellow Protein G47s Mutant" 100.00 125 99.20 99.20 1.06e-85 PDB 1GSW "Crystal Structure Of The P65 Crystal Form Of Photoactive Yellow Protein G51s Mutant" 100.00 125 99.20 99.20 1.06e-85 PDB 1GSX "Crystal Structure Of The P65 Crystal Form Of Photoactive Yellow Protein G47sG51S MUTANT" 100.00 125 98.40 98.40 4.80e-85 PDB 1KOU "Crystal Structure Of The Photoactive Yellow Protein Reconstituted With Caffeic Acid At 1.16 A Resolution" 100.00 125 100.00 100.00 2.21e-86 PDB 1NWZ "Pyp Ultra-High Resolution Structure Of A Bacterial Photoreceptor" 100.00 125 100.00 100.00 2.21e-86 PDB 1ODV "Photoactive Yellow Protein 1-25 Deletion Mutant" 80.00 100 100.00 100.00 7.70e-67 PDB 1OT6 "Cryotrapped Crystal Structure Of The E46q Mutant Of Photoactive Yellow Protein Under Continuous Illumination At 110k" 100.00 125 99.20 100.00 7.49e-86 PDB 1OT9 "Cryotrapped State In Wild Type Photoactive Yellow Protein, Induced With Continuous Illumination At 110k" 100.00 125 100.00 100.00 2.21e-86 PDB 1OTA "E46q Mutant Of Photoactive Yellow Protein, P63 At 295k" 100.00 125 99.20 100.00 7.49e-86 PDB 1OTB "Wild Type Photoactive Yellow Protein, P63 At 295k" 100.00 125 100.00 100.00 2.21e-86 PDB 1OTE "E46q Mutant Of Photoactive Yellow Protein, P65 At 110k" 100.00 125 99.20 100.00 7.49e-86 PDB 1OTI "E46q Mutant Of Photoactive Yellow Protein, P65 At 295k" 100.00 125 99.20 100.00 7.49e-86 PDB 1S1Y "Photoactivated Chromophore Conformation In Photoactive Yellow Protein (E46q Mutant) From 10 Microseconds To 3 Milliseconds" 100.00 125 99.20 100.00 7.49e-86 PDB 1S1Z "Photoactivated Chromophore Conformation In Photoactive Yellow Protein (E46q Mutant) From 10 To 500 Nanoseconds" 100.00 125 99.20 100.00 7.49e-86 PDB 1S4R "Structure Of A Reaction Intermediate In The Photocycle Of Pyp Extracted By A Svd-Driven Analysis" 100.00 125 100.00 100.00 2.21e-86 PDB 1S4S "Reaction Intermediate In The Photocycle Of Pyp, Intermediate Occupied Between 100 Micro-Seconds To 5 Milli- Seconds" 100.00 125 100.00 100.00 2.21e-86 PDB 1T18 "Early Intermediate Ie1 From Time-resolved Crystallography Of The E46q Mutant Of Pyp" 100.00 125 99.20 100.00 7.49e-86 PDB 1T19 "Early Intermediate Ie2 From Time-resolved Crystallography Of The E46q Mutant Of Pyp" 100.00 125 99.20 100.00 7.49e-86 PDB 1T1A "Late Intermediate Il1 From Time-resolved Crystallography Of The E46q Mutant Of Pyp" 100.00 125 99.20 100.00 7.49e-86 PDB 1T1B "Late Intermediate Il2 From Time-resolved Crystallography Of The E46q Mutant Of Pyp" 100.00 125 99.20 100.00 7.49e-86 PDB 1T1C "Late Intermediate Il3 From Time-resolved Crystallography Of The E46q Mutant Of Pyp" 100.00 125 99.20 100.00 7.49e-86 PDB 1TS0 "Structure Of The Pb1 Intermediate From Time-resolved Laue Crystallography" 100.00 125 100.00 100.00 2.21e-86 PDB 1TS6 "Structure Of The Pb2 Intermediate From Time-resolved Laue Crystallography" 100.00 125 100.00 100.00 2.21e-86 PDB 1TS7 "Structure Of The Pr Cis Wobble And Pr E46q Intermediates From Time- Resolved Laue Crystallography" 100.00 125 100.00 100.00 2.21e-86 PDB 1TS8 "Structure Of The Pr Cis Planar Intermediate From Time-resolved Laue Crystallography" 100.00 125 100.00 100.00 2.21e-86 PDB 1UGU "Crystal Structure Of Pyp E46q Mutant" 100.00 125 99.20 100.00 7.49e-86 PDB 1XFN "Nmr Structure Of The Ground State Of The Photoactive Yellow Protein Lacking The N-Terminal Part" 81.60 113 99.02 99.02 1.15e-67 PDB 1XFQ "Structure Of The Blue Shifted Intermediate State Of The Photoactive Yellow Protein Lacking The N-Terminal Part" 81.60 113 99.02 99.02 1.15e-67 PDB 2D01 "Wild Type Photoactive Yellow Protein, P65 Form" 100.00 125 100.00 100.00 2.21e-86 PDB 2D02 "R52q Mutant Of Photoactive Yellow Protein, P65 Form" 100.00 125 99.20 100.00 1.46e-85 PDB 2I9V "Structural Role Of Y98 In Pyp: Effects On Fluorescence, Gateway And Photocycle Recovery" 100.00 125 99.20 99.20 2.52e-85 PDB 2KX6 "Signaling State Of Photoactive Yellow Protein" 100.00 130 100.00 100.00 3.16e-86 PDB 2PHY "Photoactive Yellow Protein, Dark State (Unbleached)" 100.00 125 100.00 100.00 2.21e-86 PDB 2PYP "Photoactive Yellow Protein, Photostationary State, 50% Ground State, 50% Bleached" 100.00 125 100.00 100.00 2.21e-86 PDB 2PYR "Photoactive Yellow Protein, 1 Nanosecond Intermediate (287k)" 100.00 125 100.00 100.00 2.21e-86 PDB 2QJ5 "Pyp Ultra-High Resolution Of A Bacterial Photoreceptor" 100.00 125 100.00 100.00 2.21e-86 PDB 2QJ7 "Pyp Ultra-High Resolution Of A Bacterial Photoreceptor" 100.00 125 100.00 100.00 2.21e-86 PDB 2QWS "Neutron And X-Ray Structural Studies Of Short Hydrogen Bonds In Photoactive Yellow Protein (Pyp)" 99.20 125 100.00 100.00 1.84e-85 PDB 2ZOH "X-Ray Crystal Structure Of Photoactive Yellow Protein, Wild Type, At 295k" 100.00 125 100.00 100.00 2.21e-86 PDB 2ZOI "Neutron Crystal Structure Of Photoactive Yellow Protein, Wild Type, At 295k" 100.00 125 100.00 100.00 2.21e-86 PDB 3PHY "Photoactive Yellow Protein, Dark State (Unbleached), Solution Structure, Nmr, 26 Structures" 100.00 125 100.00 100.00 2.21e-86 PDB 3PYP "Photoactive Yellow Protein, Cryotrapped Early Light Cycle Intermediate" 100.00 125 100.00 100.00 2.21e-86 PDB 3UMD "Structure Of Pb Intermediate Of Photoactive Yellow Protein (Pyp) At Ph 4." 100.00 125 100.00 100.00 2.21e-86 PDB 3UME "Structure Of Pb Intermediate Of Photoactive Yellow Protein (Pyp) At Ph 7" 100.00 125 100.00 100.00 2.21e-86 PDB 3VE3 "Structure Of Ict Intermediate From Time-resolved Laue Crystallography" 100.00 125 100.00 100.00 2.21e-86 PDB 3VE4 "Structures Of Ict And Pr1 Intermediates From Time-resolved Laue Crystallography" 100.00 125 100.00 100.00 2.21e-86 PDB 4B9O "The Pr0 Photocycle Intermediate Of Photoactive Yellow Protein" 100.00 125 100.00 100.00 2.21e-86 PDB 4BBT "The Pr1 Photocycle Intermediate Of Photoactive Yellow Protein" 100.00 125 100.00 100.00 2.21e-86 PDB 4BBU "The Pr2 Photocycle Intermediate Of Photoactive Yellow Protein" 100.00 125 100.00 100.00 2.21e-86 PDB 4BBV "The Pb0 Photocycle Intermediate Of Photoactive Yellow Protein" 100.00 125 100.00 100.00 2.21e-86 PDB 4HY8 "Structures Of Pr1 And Pr2 Intermediates From Time-resolved Laue Crystallography" 100.00 125 100.00 100.00 2.21e-86 PDB 4I38 "Structures Of It Intermediates From Time-resolved Laue Crystallography Collected At 14id-b, Aps" 100.00 125 100.00 100.00 2.21e-86 PDB 4I39 "Structures Of Ict And Pr1 Intermediates From Time-resolved Laue Crystallography Collected At 14id-b, Aps" 100.00 125 100.00 100.00 2.21e-86 PDB 4I3A "Structures Of Pr1 And Pr2 Intermediates From Time-resolved Laue Crystallography Collected At 14id-b, Aps" 100.00 125 100.00 100.00 2.21e-86 PDB 4I3I "Structures Of It Intermediate Of Photoactive Yellow Prtein E46q Muntant From Time-resolved Laue Crystallography Collected At 14" 100.00 125 99.20 100.00 7.49e-86 PDB 4I3J "Structures Of Pr1 Intermediate Of Photoactive Yellow Prtein E46q Muntant From Time-resolved Laue Crystallography Collected At 1" 100.00 125 99.20 100.00 7.49e-86 PDB 4WL9 "Time Resolved Serial Femtosecond Crystallography Captures High Resolution Intermediates Of Pyp" 100.00 125 100.00 100.00 2.21e-86 PDB 4WLA "Time Resolved Serial Femtosecond Crystallography Captures High Resolution Intermediates Of Pyp" 100.00 125 100.00 100.00 2.21e-86 EMBL CAA67391 "photoactive yellow protein [Halorhodospira halophila]" 100.00 125 100.00 100.00 2.21e-86 GB AAA61735 "photoactive yellow protein [Halorhodospira halophila]" 100.00 125 100.00 100.00 2.21e-86 GB AAB28014 "photoactive yellow protein, PYP [Ectothiorhodospira halophila, Peptide, 125 aa]" 100.00 125 99.20 100.00 8.09e-86 SP P16113 "RecName: Full=Photoactive yellow protein; Short=PYP" 100.00 125 100.00 100.00 2.21e-86 stop_ save_ ############# # Ligands # ############# save_HC4 _Saveframe_category ligand _Mol_type non-polymer _Name_common "HC4 (4'-HYDROXYCINNAMIC ACID)" _BMRB_code . _PDB_code HC4 _Molecular_mass 164.158 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Dec 8 15:15:05 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? C4' C4' C . 0 . ? C5' C5' C . 0 . ? C6' C6' C . 0 . ? O4' O4' O . 0 . ? HO2 HO2 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H2' H2' H . 0 . ? H3' H3' H . 0 . ? H5' H5' H . 0 . ? H6' H6' H . 0 . ? HO4' HO4' 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 DOUB C1 O1 ? ? SING C1 O2 ? ? SING C1 C2 ? ? SING O2 HO2 ? ? DOUB C2 C3 ? ? SING C2 H2 ? ? SING C3 C1' ? ? SING C3 H3 ? ? DOUB C1' C2' ? ? SING C1' C6' ? ? SING C2' C3' ? ? SING C2' H2' ? ? DOUB C3' C4' ? ? SING C3' H3' ? ? SING C4' C5' ? ? SING C4' O4' ? ? DOUB C5' C6' ? ? SING C5' H5' ? ? SING C6' H6' ? ? SING O4' HO4' ? ? 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 $PYP 'Halorhodospira halophila' 1053 Bacteria . Halorhodospira halophila 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 $PYP 'recombinant technology' . Escherichia coli . pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PYP 1 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH TOCSY' _Sample_label $sample_1 save_ save_3D_(H)C(CO)NH_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CO)NH TOCSY' _Sample_label $sample_1 save_ save_2D_CG(CB)HB_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CG(CB)HB aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_cross_polarization_HSQC_Aro_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D cross polarization HSQC Aro' _Sample_label $sample_1 save_ save_2D_(HBGCBG)CO(CBGCABCON)H_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HBGCBG)CO(CBGCABCON)H' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_H2CAN_Lys,_Arg_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H2CAN Lys, Arg' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_CB(CGCD)HD_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_CB(CGCDCE)HE_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CB(CGCDCE)HE' _Sample_label $sample_1 save_ save_2D_H2(C)CO_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H2(C)CO' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 5.8 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D H(CCO)NH TOCSY' '3D (H)C(CO)NH TOCSY' '2D CG(CB)HB aromatic' '2D 1H-13C HSQC aromatic' '2D cross polarization HSQC Aro' '2D (HBGCBG)CO(CBGCABCON)H' '2D 1H-13C HSQC aliphatic' '2D H2CAN Lys, Arg' '3D HN(CA)CO' '2D CB(CGCD)HD' '2D CB(CGCDCE)HE' '2D H2(C)CO' 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 PYP _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 1 1 MET HA H 4.121 0 1 2 1 1 MET HB2 H 2.111 0 2 3 1 1 MET HB3 H 2.111 0 2 4 1 1 MET HG2 H 2.563 0 2 5 1 1 MET HG3 H 2.5 0 2 6 1 1 MET C C 172.228 0 1 7 1 1 MET CA C 55.028 0.04 1 8 1 1 MET CB C 32.918 0.081 1 9 1 1 MET CG C 30.717 0 1 10 2 2 GLU H H 8.789 0.003 1 11 2 2 GLU HA H 4.321 0 1 12 2 2 GLU HB2 H 1.966 0 2 13 2 2 GLU HB3 H 1.827 0 2 14 2 2 GLU HG2 H 2.272 0.024 2 15 2 2 GLU HG3 H 2.218 0 2 16 2 2 GLU C C 175.813 0.006 1 17 2 2 GLU CA C 56.004 0.043 1 18 2 2 GLU CB C 30.512 0.066 1 19 2 2 GLU CG C 35.921 0 1 20 2 2 GLU CD C 182.88 0 1 21 2 2 GLU N N 123.942 0.02 1 22 3 3 HIS H H 8.776 0.005 1 23 3 3 HIS HA H 4.666 0 1 24 3 3 HIS HB2 H 3.18 0.008 2 25 3 3 HIS HB3 H 3.126 0.01 2 26 3 3 HIS HD2 H 7.227 0 1 27 3 3 HIS HE1 H 8.422 0 1 28 3 3 HIS C C 174.276 0.019 1 29 3 3 HIS CA C 55.592 0.052 1 30 3 3 HIS CB C 29.378 0.027 1 31 3 3 HIS CG C 132.101 0.029 1 32 3 3 HIS CD2 C 120.088 0 1 33 3 3 HIS CE1 C 136.916 0 1 34 3 3 HIS N N 120.518 0.041 1 35 4 4 VAL H H 8.008 0.004 1 36 4 4 VAL HA H 4.021 0 1 37 4 4 VAL HB H 1.909 0 1 38 4 4 VAL HG1 H 0.819 0.005 2 39 4 4 VAL C C 174.32 0.014 1 40 4 4 VAL CA C 62.048 0.054 1 41 4 4 VAL CB C 32.897 0.029 1 42 4 4 VAL CG1 C 21.429 0.009 2 43 4 4 VAL CG2 C 21.438 0 2 44 4 4 VAL N N 123.205 0.04 1 45 5 5 ALA H H 8.4 0.003 1 46 5 5 ALA HA H 4.592 0 1 47 5 5 ALA HB H 1.301 0.002 1 48 5 5 ALA C C 176.836 0.008 1 49 5 5 ALA CA C 50.769 0.039 1 50 5 5 ALA CB C 20.379 0.032 1 51 5 5 ALA N N 129.145 0.018 1 52 6 6 PHE H H 8.567 0.003 1 53 6 6 PHE CA C 59.601 0 1 54 6 6 PHE CB C 38.838 0 1 55 6 6 PHE N N 124.315 0.034 1 56 7 7 GLY HA2 H 3.523 0.006 2 57 7 7 GLY HA3 H 2.881 0.02 2 58 7 7 GLY C C 173.702 0.005 1 59 7 7 GLY CA C 44.459 0.048 1 60 8 8 SER H H 7.347 0.007 1 61 8 8 SER HA H 4.15 0 1 62 8 8 SER HB2 H 3.867 0 2 63 8 8 SER C C 176.261 0.007 1 64 8 8 SER CA C 59.138 0.034 1 65 8 8 SER CB C 63.895 0.056 1 66 8 8 SER N N 114.815 0.049 1 67 9 9 GLU H H 9.032 0.004 1 68 9 9 GLU HG2 H 2.03 0 2 69 9 9 GLU C C 175.636 0 1 70 9 9 GLU CA C 59.01 0 1 71 9 9 GLU CB C 29.658 0 1 72 9 9 GLU CD C 183.414 0 1 73 9 9 GLU N N 124.801 0.045 1 74 10 10 ASP H H 8.308 0 1 75 10 10 ASP HB2 H 2.865 0 2 76 10 10 ASP HB3 H 2.619 0 2 77 10 10 ASP CA C 52.555 0.001 1 78 10 10 ASP CB C 40.509 0 1 79 10 10 ASP CG C 181.412 0.004 1 80 10 10 ASP N N 116.062 0 1 81 11 11 ILE H H 7.084 0.005 1 82 11 11 ILE HB H 1.823 0 1 83 11 11 ILE HG2 H 0.718 0 1 84 11 11 ILE HD1 H 0.214 0 1 85 11 11 ILE CA C 63.726 0 1 86 11 11 ILE CB C 38.017 0.055 1 87 11 11 ILE CG2 C 17.243 0 1 88 11 11 ILE CD1 C 14.19 0 1 89 11 11 ILE N N 120.241 0.013 1 90 12 12 GLU HG2 H 2.592 0 2 91 12 12 GLU HG3 H 2.287 0.004 2 92 12 12 GLU CA C 58.713 0.05 1 93 12 12 GLU CG C 35.445 0.011 1 94 12 12 GLU CD C 183.437 0.018 1 95 13 13 ASN H H 7.916 0.005 1 96 13 13 ASN HA H 4.603 0 1 97 13 13 ASN HB2 H 2.921 0.004 2 98 13 13 ASN C C 176.997 0.019 1 99 13 13 ASN CA C 55.872 0.04 1 100 13 13 ASN CB C 38.654 0.026 1 101 13 13 ASN CG C 175.598 0 1 102 13 13 ASN N N 122.503 0.034 1 103 14 14 THR H H 7.776 0.004 1 104 14 14 THR HA H 3.825 0 1 105 14 14 THR HB H 4.104 0.01 1 106 14 14 THR HG2 H 1.13 0.003 1 107 14 14 THR C C 176.831 0.011 1 108 14 14 THR CA C 65.848 0.091 1 109 14 14 THR CB C 68.238 0.026 1 110 14 14 THR CG2 C 22.989 0.016 1 111 14 14 THR N N 117.292 0.043 1 112 15 15 LEU H H 8.081 0.004 1 113 15 15 LEU HA H 4.085 0.004 1 114 15 15 LEU HB2 H 1.543 0 2 115 15 15 LEU HG H 1.438 0 1 116 15 15 LEU HD1 H 0.322 0.004 2 117 15 15 LEU HD2 H 0.248 0.005 2 118 15 15 LEU C C 178.981 0.005 1 119 15 15 LEU CA C 56.983 0.07 1 120 15 15 LEU CB C 40.55 0.025 1 121 15 15 LEU CG C 28.175 0 1 122 15 15 LEU CD1 C 24.715 0.013 2 123 15 15 LEU CD2 C 23.683 0.012 2 124 15 15 LEU N N 120.152 0.027 1 125 16 16 ALA H H 7.316 0.009 1 126 16 16 ALA HA H 4.345 0 1 127 16 16 ALA HB H 1.671 0.001 1 128 16 16 ALA C C 178.427 0.008 1 129 16 16 ALA CA C 54.583 0.052 1 130 16 16 ALA CB C 19.45 0.053 1 131 16 16 ALA N N 120.094 0.039 1 132 17 17 LYS H H 7.367 0.006 1 133 17 17 LYS HA H 4.425 0.005 1 134 17 17 LYS HB2 H 1.781 0.005 2 135 17 17 LYS HG2 H 1.537 0 2 136 17 17 LYS HG3 H 1.447 0.014 2 137 17 17 LYS HD2 H 2.069 0.001 2 138 17 17 LYS HD3 H 1.697 0 2 139 17 17 LYS HE2 H 2.995 0.003 2 140 17 17 LYS C C 176.515 0.007 1 141 17 17 LYS CA C 55.6 0.036 1 142 17 17 LYS CB C 32.772 0.074 1 143 17 17 LYS CG C 24.965 0.006 1 144 17 17 LYS CD C 29.095 0.007 1 145 17 17 LYS CE C 42.138 0 1 146 17 17 LYS N N 114.477 0.026 1 147 17 17 LYS NZ N 32.569 0 1 148 18 18 MET H H 7.516 0.006 1 149 18 18 MET HA H 4.461 0 1 150 18 18 MET HB2 H 2.084 0 2 151 18 18 MET HG2 H 2.756 0.001 2 152 18 18 MET HG3 H 2.385 0.006 2 153 18 18 MET C C 176.02 0.009 1 154 18 18 MET CA C 56.755 0.052 1 155 18 18 MET CB C 33.967 0.088 1 156 18 18 MET CG C 33.458 0.059 1 157 18 18 MET N N 119.654 0.014 1 158 19 19 ASP H H 8.339 0.003 1 159 19 19 ASP HA H 4.773 0 1 160 19 19 ASP HB2 H 2.958 0.005 2 161 19 19 ASP HB3 H 2.803 0.018 2 162 19 19 ASP C C 176.28 0.004 1 163 19 19 ASP CA C 52.807 0.024 1 164 19 19 ASP CB C 41.546 0.042 1 165 19 19 ASP CG C 179.795 0.021 1 166 19 19 ASP N N 121.727 0.025 1 167 20 20 ASP H H 8.599 0.003 1 168 20 20 ASP HA H 4.383 0 1 169 20 20 ASP HB2 H 2.835 0.007 2 170 20 20 ASP HB3 H 2.722 0.015 2 171 20 20 ASP C C 177.932 0.003 1 172 20 20 ASP CA C 56.872 0.043 1 173 20 20 ASP CB C 40.248 0.058 1 174 20 20 ASP CG C 179.843 0.005 1 175 20 20 ASP N N 119.012 0.011 1 176 21 21 GLY H H 8.466 0.003 1 177 21 21 GLY HA2 H 4.072 0.001 2 178 21 21 GLY HA3 H 3.979 0.002 2 179 21 21 GLY C C 176.981 0.006 1 180 21 21 GLY CA C 46.599 0.054 1 181 21 21 GLY N N 109.16 0.022 1 182 22 22 GLN H H 8.207 0.003 1 183 22 22 GLN HA H 4.178 0 1 184 22 22 GLN HB2 H 2.227 0 2 185 22 22 GLN HG2 H 2.595 0.006 2 186 22 22 GLN HG3 H 2.387 0.002 2 187 22 22 GLN C C 179.473 0.003 1 188 22 22 GLN CA C 58.522 0.045 1 189 22 22 GLN CB C 29.123 0.058 1 190 22 22 GLN CG C 35.131 0.011 1 191 22 22 GLN CD C 180.361 0.006 1 192 22 22 GLN N N 121.115 0.012 1 193 23 23 LEU H H 8.568 0.003 1 194 23 23 LEU HA H 4.039 0 1 195 23 23 LEU HB2 H 1.934 0.006 2 196 23 23 LEU HB3 H 1.791 0.004 2 197 23 23 LEU HG H 1.864 0 1 198 23 23 LEU HD1 H 1.001 0 2 199 23 23 LEU C C 180.118 0.002 1 200 23 23 LEU CA C 57.696 0.035 1 201 23 23 LEU CB C 41.95 0.025 1 202 23 23 LEU CG C 27.401 0 1 203 23 23 LEU CD1 C 25.074 0 2 204 23 23 LEU CD2 C 25.074 0 2 205 23 23 LEU N N 122.461 0.021 1 206 24 24 ASP H H 7.983 0.004 1 207 24 24 ASP HA H 4.975 0 1 208 24 24 ASP HB2 H 2.899 0.003 2 209 24 24 ASP C C 177.392 0.006 1 210 24 24 ASP CA C 56.672 0.034 1 211 24 24 ASP CB C 40.366 0.036 1 212 24 24 ASP CG C 179.935 0.006 1 213 24 24 ASP N N 117.639 0.031 1 214 25 25 GLY H H 8.017 0.003 1 215 25 25 GLY HA2 H 4.328 0.002 2 216 25 25 GLY HA3 H 3.788 0.003 2 217 25 25 GLY C C 174.625 0.005 1 218 25 25 GLY CA C 44.89 0.053 1 219 25 25 GLY N N 108.502 0.018 1 220 26 26 LEU H H 7.074 0.004 1 221 26 26 LEU HA H 4.135 0 1 222 26 26 LEU HB2 H 1.418 0.001 2 223 26 26 LEU HB3 H 0.534 0.001 2 224 26 26 LEU HG H 1.692 0 1 225 26 26 LEU HD1 H 0.63 0.003 2 226 26 26 LEU HD2 H 0.574 0.004 2 227 26 26 LEU C C 177.174 0.005 1 228 26 26 LEU CA C 54.799 0.028 1 229 26 26 LEU CB C 43.065 0.048 1 230 26 26 LEU CG C 26.498 0 1 231 26 26 LEU CD1 C 25.718 0.013 2 232 26 26 LEU CD2 C 23.015 0.028 2 233 26 26 LEU N N 120.082 0.022 1 234 27 27 ALA H H 8.625 0.004 1 235 27 27 ALA HA H 4.378 0 1 236 27 27 ALA HB H 1.574 0.002 1 237 27 27 ALA C C 176.137 0.006 1 238 27 27 ALA CA C 52.216 0.074 1 239 27 27 ALA CB C 19.077 0.043 1 240 27 27 ALA N N 121.911 0.024 1 241 28 28 PHE H H 6.658 0.005 1 242 28 28 PHE HA H 5.07 0 1 243 28 28 PHE HB2 H 3.767 0.008 2 244 28 28 PHE HB3 H 3.11 0.001 2 245 28 28 PHE HD1 H 7.465 0 3 246 28 28 PHE C C 173.661 0.003 1 247 28 28 PHE CA C 53.812 0.072 1 248 28 28 PHE CB C 39.619 0.052 1 249 28 28 PHE CG C 137.673 0.011 1 250 28 28 PHE N N 114.268 0.014 1 251 29 29 GLY H H 9.562 0.004 1 252 29 29 GLY HA2 H 4.607 0.009 2 253 29 29 GLY HA3 H 4.423 0.002 2 254 29 29 GLY C C 173.403 0.009 1 255 29 29 GLY CA C 45.653 0.025 1 256 29 29 GLY N N 108.649 0.017 1 257 30 30 ALA H H 8.237 0.004 1 258 30 30 ALA HA H 5.466 0 1 259 30 30 ALA HB H 1.433 0.003 1 260 30 30 ALA C C 174.242 0.004 1 261 30 30 ALA CA C 51.839 0.09 1 262 30 30 ALA CB C 22.309 0.032 1 263 30 30 ALA N N 123.666 0.022 1 264 31 31 ILE H H 8.974 0.007 1 265 31 31 ILE HA H 4.6 0 1 266 31 31 ILE HB H 1.496 0 1 267 31 31 ILE HG12 H 0.766 0 2 268 31 31 ILE HG2 H 0.766 0 1 269 31 31 ILE HD1 H 0.56 0.002 1 270 31 31 ILE C C 174.582 0.004 1 271 31 31 ILE CA C 59.239 0.053 1 272 31 31 ILE CB C 42.673 0.044 1 273 31 31 ILE CG1 C 26.319 0 1 274 31 31 ILE CG2 C 18.865 0 1 275 31 31 ILE CD1 C 14.748 0.012 1 276 31 31 ILE N N 122.365 0.032 1 277 32 32 GLN H H 8.481 0.006 1 278 32 32 GLN HA H 4.617 0 1 279 32 32 GLN HB2 H 1.614 0 2 280 32 32 GLN HG2 H 1.491 0.001 2 281 32 32 GLN HG3 H 0.666 0.004 2 282 32 32 GLN C C 174.2 0.012 1 283 32 32 GLN CA C 53.564 0.038 1 284 32 32 GLN CB C 31.273 0.024 1 285 32 32 GLN CG C 33.962 0.026 1 286 32 32 GLN CD C 178.048 0.007 1 287 32 32 GLN N N 126.884 0.023 1 288 33 33 LEU H H 9.604 0.004 1 289 33 33 LEU HA H 5.59 0 1 290 33 33 LEU HB2 H 1.846 0 2 291 33 33 LEU HB3 H 1.64 0 2 292 33 33 LEU HG H 1.242 0 1 293 33 33 LEU HD1 H 0.196 0.003 2 294 33 33 LEU HD2 H 0.36 0.002 2 295 33 33 LEU C C 177.781 0.003 1 296 33 33 LEU CA C 52.987 0.05 1 297 33 33 LEU CB C 46.652 0.059 1 298 33 33 LEU CG C 26.848 0 1 299 33 33 LEU CD1 C 26.874 0.027 2 300 33 33 LEU CD2 C 25.819 0.03 2 301 33 33 LEU N N 128.052 0.037 1 302 34 34 ASP H H 8.347 0.006 1 303 34 34 ASP HA H 5.088 0 1 304 34 34 ASP HB2 H 3.553 0.013 2 305 34 34 ASP HB3 H 2.793 0.001 2 306 34 34 ASP C C 178.441 0.005 1 307 34 34 ASP CA C 52.514 0.058 1 308 34 34 ASP CB C 41.34 0.056 1 309 34 34 ASP CG C 180.244 0.005 1 310 34 34 ASP N N 118.796 0.02 1 311 35 35 GLY H H 8.876 0.007 1 312 35 35 GLY HA2 H 3.915 0.005 2 313 35 35 GLY HA3 H 3.921 0 2 314 35 35 GLY C C 173.956 0.008 1 315 35 35 GLY CA C 47.486 0.024 1 316 35 35 GLY N N 103.593 0.02 1 317 36 36 ASP H H 7.978 0.004 1 318 36 36 ASP HA H 5.074 0 1 319 36 36 ASP HB2 H 2.867 0.004 2 320 36 36 ASP HB3 H 2.627 0.001 2 321 36 36 ASP C C 177.511 0.004 1 322 36 36 ASP CA C 54.057 0.089 1 323 36 36 ASP CB C 42.663 0.064 1 324 36 36 ASP CG C 180.711 0.002 1 325 36 36 ASP N N 116.523 0.018 1 326 37 37 GLY H H 8.716 0.003 1 327 37 37 GLY HA2 H 4.5 0.004 2 328 37 37 GLY HA3 H 3.592 0.004 2 329 37 37 GLY C C 173.21 0.009 1 330 37 37 GLY CA C 45.791 0.028 1 331 37 37 GLY N N 108.888 0.012 1 332 38 38 ASN H H 9.17 0.004 1 333 38 38 ASN HA H 4.959 0 1 334 38 38 ASN HB2 H 2.898 0.006 2 335 38 38 ASN HB3 H 2.2 0.008 2 336 38 38 ASN C C 175.719 0.004 1 337 38 38 ASN CA C 53.748 0.042 1 338 38 38 ASN CB C 38.49 0.037 1 339 38 38 ASN CG C 176.925 0.025 1 340 38 38 ASN N N 122.415 0.02 1 341 39 39 ILE H H 8.731 0.005 1 342 39 39 ILE HA H 3.989 0 1 343 39 39 ILE HB H 2.085 0.004 1 344 39 39 ILE HG12 H 0.97 0.002 2 345 39 39 ILE HG2 H 0.921 0.002 1 346 39 39 ILE HD1 H 0.859 0.005 1 347 39 39 ILE C C 176.466 0.003 1 348 39 39 ILE CA C 63.186 0.057 1 349 39 39 ILE CB C 38.307 0.055 1 350 39 39 ILE CG1 C 29.196 0.013 1 351 39 39 ILE CG2 C 19.486 0.017 1 352 39 39 ILE CD1 C 14.471 0.004 1 353 39 39 ILE N N 120.208 0.035 1 354 40 40 LEU H H 9.755 0.004 1 355 40 40 LEU HA H 4.419 0 1 356 40 40 LEU HB2 H 1.464 0 2 357 40 40 LEU HG H 1.667 0 1 358 40 40 LEU HD1 H 0.677 0.003 2 359 40 40 LEU HD2 H 0.762 0.002 2 360 40 40 LEU C C 177.538 0.002 1 361 40 40 LEU CA C 55.697 0.051 1 362 40 40 LEU CB C 43.052 0.024 1 363 40 40 LEU CG C 26.718 0 1 364 40 40 LEU CD1 C 25.308 0.007 2 365 40 40 LEU CD2 C 21.865 0.004 2 366 40 40 LEU N N 130.731 0.021 1 367 41 41 GLN H H 7.648 0.005 1 368 41 41 GLN HA H 4.576 0 1 369 41 41 GLN HB2 H 2.183 0 2 370 41 41 GLN HB3 H 1.682 0.017 2 371 41 41 GLN HG2 H 2.333 0.003 2 372 41 41 GLN C C 173.842 0.006 1 373 41 41 GLN CA C 55.347 0.045 1 374 41 41 GLN CB C 34.702 0.095 1 375 41 41 GLN CG C 34.577 0 1 376 41 41 GLN CD C 179.73 0 1 377 41 41 GLN N N 113.332 0.02 1 378 42 42 TYR H H 9.017 0.003 1 379 42 42 TYR HA H 4.832 0 1 380 42 42 TYR HB2 H 3.07 0.002 2 381 42 42 TYR HB3 H 2.511 0.002 2 382 42 42 TYR HD1 H 6.855 0.019 3 383 42 42 TYR HE1 H 6.568 0.014 3 384 42 42 TYR C C 174.033 0.006 1 385 42 42 TYR CA C 58.977 0.047 1 386 42 42 TYR CB C 41.587 0.061 1 387 42 42 TYR CG C 128.469 0.014 1 388 42 42 TYR CD1 C 133.525 0.04 3 389 42 42 TYR CE1 C 118.619 0.024 3 390 42 42 TYR CZ C 160.659 0 1 391 42 42 TYR N N 126.722 0.032 1 392 43 43 ASN H H 8.316 0.004 1 393 43 43 ASN HA H 5.012 0 1 394 43 43 ASN HB2 H 3.602 0.004 2 395 43 43 ASN HB3 H 2.853 0.007 2 396 43 43 ASN C C 174.641 0.006 1 397 43 43 ASN CA C 52.325 0.061 1 398 43 43 ASN CB C 40.793 0.015 1 399 43 43 ASN CG C 177.985 0.007 1 400 43 43 ASN N N 125.829 0.02 1 401 44 44 ALA H H 8.524 0.005 1 402 44 44 ALA HA H 4.086 0 1 403 44 44 ALA HB H 1.493 0.003 1 404 44 44 ALA C C 180.784 0.005 1 405 44 44 ALA CA C 54.889 0.053 1 406 44 44 ALA CB C 18.137 0.06 1 407 44 44 ALA N N 120.769 0.024 1 408 45 45 ALA H H 8.144 0.003 1 409 45 45 ALA HA H 4.117 0.005 1 410 45 45 ALA HB H 1.219 0.002 1 411 45 45 ALA C C 180.32 0.005 1 412 45 45 ALA CA C 54.921 0.044 1 413 45 45 ALA CB C 17.336 0.01 1 414 45 45 ALA N N 118.915 0.02 1 415 46 46 GLU H H 7.755 0.004 1 416 46 46 GLU HA H 4.362 0 1 417 46 46 GLU HB2 H 1.761 0 2 418 46 46 GLU HB3 H 1.599 0 2 419 46 46 GLU HG2 H 2.505 0 2 420 46 46 GLU C C 179.233 0.005 1 421 46 46 GLU CA C 58.302 0.06 1 422 46 46 GLU CB C 26.601 0.045 1 423 46 46 GLU CG C 31.999 0 1 424 46 46 GLU CD C 175.589 0 1 425 46 46 GLU N N 119.515 0.033 1 426 47 47 GLY H H 7.758 0.006 1 427 47 47 GLY HA2 H 4.36 0 2 428 47 47 GLY HA3 H 4.069 0.004 2 429 47 47 GLY C C 176.305 0.006 1 430 47 47 GLY CA C 48.032 0.033 1 431 47 47 GLY N N 106.442 0.036 1 432 48 48 ASP H H 8.201 0.004 1 433 48 48 ASP HA H 4.555 0 1 434 48 48 ASP HB2 H 2.8 0.007 2 435 48 48 ASP C C 178.57 0.004 1 436 48 48 ASP CA C 56.932 0.057 1 437 48 48 ASP CB C 41.066 0.029 1 438 48 48 ASP CG C 179.214 0.006 1 439 48 48 ASP N N 121.101 0.02 1 440 49 49 ILE H H 7.789 0.005 1 441 49 49 ILE HA H 3.806 0.003 1 442 49 49 ILE HB H 2.1 0 1 443 49 49 ILE HG12 H 0.97 0.019 2 444 49 49 ILE HG13 H 0.823 0.009 2 445 49 49 ILE HG2 H 0.812 0.004 1 446 49 49 ILE HD1 H 0.948 0.003 1 447 49 49 ILE C C 178.165 0.007 1 448 49 49 ILE CA C 65.485 0.072 1 449 49 49 ILE CB C 38.636 0.039 1 450 49 49 ILE CG1 C 29.549 0.082 1 451 49 49 ILE CG2 C 16.935 0.016 1 452 49 49 ILE CD1 C 13.35 0.007 1 453 49 49 ILE N N 119.251 0.026 1 454 50 50 THR H H 8.083 0.005 1 455 50 50 THR HA H 4.34 0.003 1 456 50 50 THR HB H 4.014 0.003 1 457 50 50 THR HG2 H 0.99 0.003 1 458 50 50 THR C C 176.633 0.004 1 459 50 50 THR CA C 62.4 0.053 1 460 50 50 THR CB C 70.665 0.057 1 461 50 50 THR CG2 C 20.851 0.008 1 462 50 50 THR N N 106.655 0.025 1 463 51 51 GLY H H 8.797 0.005 1 464 51 51 GLY HA2 H 4.2 0.011 2 465 51 51 GLY HA3 H 3.938 0.005 2 466 51 51 GLY C C 174.315 0.01 1 467 51 51 GLY CA C 46.031 0.049 1 468 51 51 GLY N N 113.968 0.03 1 469 52 52 ARG H H 7.614 0.004 1 470 52 52 ARG HA H 4.309 0 1 471 52 52 ARG HB2 H 2.372 0 2 472 52 52 ARG HB3 H 1.536 0 2 473 52 52 ARG HG2 H 1.871 0 2 474 52 52 ARG HG3 H 1.754 0 2 475 52 52 ARG HD2 H 3.083 0.003 2 476 52 52 ARG HD3 H 3.086 0 2 477 52 52 ARG HE H 7.425 0.005 1 478 52 52 ARG C C 175.154 0.005 1 479 52 52 ARG CA C 56.14 0.052 1 480 52 52 ARG CB C 30.947 0.063 1 481 52 52 ARG CG C 30.779 0 1 482 52 52 ARG CD C 42.795 0 1 483 52 52 ARG CZ C 159.487 0 1 484 52 52 ARG N N 122.264 0.015 1 485 52 52 ARG NE N 86.731 0.011 1 486 53 53 ASP H H 8.518 0.003 1 487 53 53 ASP C C 175.949 0 1 488 53 53 ASP CA C 50.402 0 1 489 53 53 ASP CB C 42.104 0 1 490 53 53 ASP N N 121.423 0.023 1 491 54 54 PRO HA H 3.969 0 1 492 54 54 PRO HB2 H 2.311 0 2 493 54 54 PRO HB3 H 2.083 0.002 2 494 54 54 PRO HG2 H 2.003 0 2 495 54 54 PRO HG3 H 1.427 0 2 496 54 54 PRO HD2 H 4.553 0.029 2 497 54 54 PRO HD3 H 2.937 0 2 498 54 54 PRO C C 177.969 0.005 1 499 54 54 PRO CA C 65.264 0.041 1 500 54 54 PRO CB C 33.528 0.019 1 501 54 54 PRO CG C 27.932 0 1 502 54 54 PRO CD C 51.328 0.002 1 503 55 55 LYS H H 8.039 0.004 1 504 55 55 LYS HA H 4.069 0.001 1 505 55 55 LYS HB2 H 1.901 0 2 506 55 55 LYS HB3 H 1.862 0 2 507 55 55 LYS HG2 H 1.558 0.004 2 508 55 55 LYS HD2 H 1.742 0 2 509 55 55 LYS HE2 H 3.069 0.002 2 510 55 55 LYS C C 179.244 0.007 1 511 55 55 LYS CA C 57.932 0.038 1 512 55 55 LYS CB C 32.057 0.057 1 513 55 55 LYS CG C 25.241 0.022 1 514 55 55 LYS CD C 28.797 0 1 515 55 55 LYS CE C 42.058 0 1 516 55 55 LYS N N 110.889 0.028 1 517 55 55 LYS NZ N 32.2 0 1 518 56 56 GLN H H 8.004 0.004 1 519 56 56 GLN HA H 4.287 0.005 1 520 56 56 GLN HB2 H 2.064 0 2 521 56 56 GLN HG2 H 2.468 0.003 2 522 56 56 GLN HG3 H 2.298 0.003 2 523 56 56 GLN C C 177.268 0.006 1 524 56 56 GLN CA C 56.519 0.035 1 525 56 56 GLN CB C 29.699 0.039 1 526 56 56 GLN CG C 34.042 0.016 1 527 56 56 GLN CD C 180.067 0.009 1 528 56 56 GLN N N 115.686 0.011 1 529 57 57 VAL H H 7.013 0.004 1 530 57 57 VAL HA H 4.139 0.003 1 531 57 57 VAL HB H 1.895 0 1 532 57 57 VAL HG1 H 0.579 0.003 2 533 57 57 VAL HG2 H -0.053 0.003 2 534 57 57 VAL C C 175.449 0.006 1 535 57 57 VAL CA C 61.662 0.08 1 536 57 57 VAL CB C 32.012 0.063 1 537 57 57 VAL CG1 C 21.574 0.016 2 538 57 57 VAL CG2 C 17.133 0.017 2 539 57 57 VAL N N 108.764 0.022 1 540 58 58 ILE H H 6.928 0.005 1 541 58 58 ILE HA H 3.406 0.002 1 542 58 58 ILE HB H 1.763 0.002 1 543 58 58 ILE HG12 H 1.314 0.011 2 544 58 58 ILE HG2 H 0.887 0.003 1 545 58 58 ILE HD1 H 0.841 0.003 1 546 58 58 ILE C C 177.576 0.002 1 547 58 58 ILE CA C 63.013 0.052 1 548 58 58 ILE CB C 36.656 0.017 1 549 58 58 ILE CG1 C 28.716 0.039 1 550 58 58 ILE CG2 C 17.503 0.008 1 551 58 58 ILE CD1 C 12.043 0.026 1 552 58 58 ILE N N 120.435 0.021 1 553 59 59 GLY H H 9.117 0.003 1 554 59 59 GLY HA2 H 4.336 0.01 2 555 59 59 GLY HA3 H 3.668 0.004 2 556 59 59 GLY C C 174.621 0.005 1 557 59 59 GLY CA C 44.901 0.05 1 558 59 59 GLY N N 116.169 0.015 1 559 60 60 LYS H H 7.848 0.004 1 560 60 60 LYS HA H 4.464 0.003 1 561 60 60 LYS HB2 H 1.893 0 2 562 60 60 LYS HB3 H 1.674 0 2 563 60 60 LYS HG2 H 1.335 0 2 564 60 60 LYS HG3 H 1.25 0 2 565 60 60 LYS HD2 H 1.531 0 2 566 60 60 LYS HE2 H 2.971 0.003 2 567 60 60 LYS C C 174.916 0.005 1 568 60 60 LYS CA C 54.835 0.04 1 569 60 60 LYS CB C 33.645 0.021 1 570 60 60 LYS CG C 25.793 0 1 571 60 60 LYS CD C 28.807 0 1 572 60 60 LYS CE C 42.353 0 1 573 60 60 LYS N N 119.121 0.017 1 574 60 60 LYS NZ N 32.145 0 1 575 61 61 ASN H H 9.613 0.003 1 576 61 61 ASN HA H 4.829 0 1 577 61 61 ASN HB2 H 2.702 0.008 2 578 61 61 ASN HB3 H 2.545 0.006 2 579 61 61 ASN C C 176.655 0.005 1 580 61 61 ASN CA C 54.852 0.041 1 581 61 61 ASN CB C 41.441 0.063 1 582 61 61 ASN CG C 176.666 0.016 1 583 61 61 ASN N N 119.706 0.017 1 584 62 62 PHE H H 9.447 0.004 1 585 62 62 PHE HA H 3.606 0 1 586 62 62 PHE HB2 H 2.678 0.001 2 587 62 62 PHE HB3 H 1.841 0.008 2 588 62 62 PHE HD1 H 6.963 0 3 589 62 62 PHE C C 173.374 0.005 1 590 62 62 PHE CA C 62.458 0.025 1 591 62 62 PHE CB C 40.746 0.065 1 592 62 62 PHE CG C 135.771 0.003 1 593 62 62 PHE N N 130.502 0.026 1 594 63 63 PHE H H 6.275 0.006 1 595 63 63 PHE HA H 3.416 0.006 1 596 63 63 PHE HB2 H 2.162 0.003 2 597 63 63 PHE HD1 H 7.289 0.004 3 598 63 63 PHE HE1 H 7.3 0 3 599 63 63 PHE C C 175.594 0.008 1 600 63 63 PHE CA C 59.703 0.059 1 601 63 63 PHE CB C 39.182 0.049 1 602 63 63 PHE CG C 140.622 0 1 603 63 63 PHE CD1 C 132.117 0 3 604 63 63 PHE N N 112.87 0.03 1 605 64 64 LYS H H 7.945 0.004 1 606 64 64 LYS HA H 4.186 0.003 1 607 64 64 LYS HB2 H 1.714 0.001 2 608 64 64 LYS HB3 H 1.392 0.003 2 609 64 64 LYS HG2 H 1.285 0.004 2 610 64 64 LYS HG3 H 1.208 0.008 2 611 64 64 LYS HD2 H 1.505 0.004 2 612 64 64 LYS HD3 H 1.442 0.002 2 613 64 64 LYS HE2 H 2.89 0.006 2 614 64 64 LYS HE3 H 2.764 0.008 2 615 64 64 LYS C C 176.871 0.013 1 616 64 64 LYS CA C 55.779 0.057 1 617 64 64 LYS CB C 33.608 0.03 1 618 64 64 LYS CG C 24.627 0.005 1 619 64 64 LYS CD C 28.388 0.004 1 620 64 64 LYS CE C 42.019 0.028 1 621 64 64 LYS N N 111.371 0.053 1 622 64 64 LYS NZ N 32.938 0.005 1 623 65 65 ASP H H 7.385 0.006 1 624 65 65 ASP HA H 4.751 0 1 625 65 65 ASP HB2 H 2.85 0.004 2 626 65 65 ASP C C 175.968 0.009 1 627 65 65 ASP CA C 55.539 0.07 1 628 65 65 ASP CB C 43.473 0.03 1 629 65 65 ASP CG C 178.736 0.006 1 630 65 65 ASP N N 114.546 0.018 1 631 66 66 VAL H H 7.002 0.004 1 632 66 66 VAL HA H 3.691 0.003 1 633 66 66 VAL HB H 1.588 0 1 634 66 66 VAL HG1 H 0.782 0.002 2 635 66 66 VAL HG2 H 0.737 0 2 636 66 66 VAL C C 174.438 0.007 1 637 66 66 VAL CA C 64.741 0.039 1 638 66 66 VAL CB C 33.579 0.055 1 639 66 66 VAL CG1 C 22.588 0.006 2 640 66 66 VAL CG2 C 21.258 0 2 641 66 66 VAL N N 118.441 0.017 1 642 67 67 ALA H H 7.919 0.005 1 643 67 67 ALA C C 174.446 0 1 644 67 67 ALA CA C 48.522 0 1 645 67 67 ALA CB C 19.004 0 1 646 67 67 ALA N N 119.021 0.018 1 647 68 68 PRO HA H 4.329 0.003 1 648 68 68 PRO HB2 H 1.864 0 2 649 68 68 PRO HB3 H 1.733 0 2 650 68 68 PRO HG2 H 1.101 0 2 651 68 68 PRO HG3 H 1.037 0 2 652 68 68 PRO HD2 H 3.32 0.009 2 653 68 68 PRO HD3 H 2.713 0.006 2 654 68 68 PRO C C 178.567 0 1 655 68 68 PRO CA C 64.558 0.035 1 656 68 68 PRO CB C 30.73 0.071 1 657 68 68 PRO CG C 26.773 0 1 658 68 68 PRO CD C 50.406 0.007 1 659 69 69 CYS H H 8.504 0.004 1 660 69 69 CYS HA H 4.895 0 1 661 69 69 CYS HB2 H 3.876 0.001 2 662 69 69 CYS C C 175.715 0.005 1 663 69 69 CYS CA C 60.249 0.045 1 664 69 69 CYS CB C 32.216 0.029 1 665 69 69 CYS N N 118.049 0.019 1 666 70 70 THR H H 8.307 0.005 1 667 70 70 THR HA H 4.195 0.005 1 668 70 70 THR HB H 3.355 0.005 1 669 70 70 THR HG2 H 0.578 0 1 670 70 70 THR C C 173.881 0.005 1 671 70 70 THR CA C 63.381 0.044 1 672 70 70 THR CB C 68.297 0.057 1 673 70 70 THR CG2 C 23.259 0 1 674 70 70 THR N N 116.062 0.014 1 675 71 71 ASP H H 7.602 0.004 1 676 71 71 ASP HA H 4.719 0 1 677 71 71 ASP HB2 H 3.132 0.006 2 678 71 71 ASP HB3 H 2.564 0.005 2 679 71 71 ASP C C 173.506 0.004 1 680 71 71 ASP CA C 53.539 0.036 1 681 71 71 ASP CB C 37.902 0.059 1 682 71 71 ASP CG C 179.438 0.004 1 683 71 71 ASP N N 124.367 0.023 1 684 72 72 SER H H 8.389 0.006 1 685 72 72 SER C C 174.219 0 1 686 72 72 SER CA C 55.455 0 1 687 72 72 SER CB C 65.219 0 1 688 72 72 SER N N 119.967 0.033 1 689 73 73 PRO HA H 4.305 0.006 1 690 73 73 PRO HB2 H 2.458 0.004 2 691 73 73 PRO HB3 H 1.976 0 2 692 73 73 PRO HG2 H 2.265 0.001 2 693 73 73 PRO HG3 H 2.051 0.005 2 694 73 73 PRO HD2 H 4.074 0 2 695 73 73 PRO HD3 H 4.005 0.001 2 696 73 73 PRO C C 177.824 0.004 1 697 73 73 PRO CA C 65.245 0.046 1 698 73 73 PRO CB C 32.201 0.04 1 699 73 73 PRO CG C 27.872 0.008 1 700 73 73 PRO CD C 51.124 0.013 1 701 74 74 GLU H H 8.503 0.003 1 702 74 74 GLU HA H 3.967 0.002 1 703 74 74 GLU HB2 H 2.22 0 2 704 74 74 GLU HB3 H 2.144 0.001 2 705 74 74 GLU HG2 H 2.52 0.003 2 706 74 74 GLU HG3 H 2.367 0.005 2 707 74 74 GLU C C 174.09 0.006 1 708 74 74 GLU CA C 58.428 0.042 1 709 74 74 GLU CB C 29.962 0.018 1 710 74 74 GLU CG C 37.023 0.007 1 711 74 74 GLU CD C 183.88 0.004 1 712 74 74 GLU N N 113.186 0.024 1 713 75 75 PHE H H 7.599 0.005 1 714 75 75 PHE HA H 4.814 0 1 715 75 75 PHE HB2 H 4.292 0.007 2 716 75 75 PHE HB3 H 2.413 0.003 2 717 75 75 PHE C C 175.697 0.004 1 718 75 75 PHE CA C 56.987 0.082 1 719 75 75 PHE CB C 39.42 0.028 1 720 75 75 PHE CG C 141.469 0.004 1 721 75 75 PHE N N 117.849 0.022 1 722 76 76 TYR H H 8.73 0.004 1 723 76 76 TYR HA H 4.06 0 1 724 76 76 TYR HB2 H 3.415 0.009 2 725 76 76 TYR HB3 H 3.074 0.008 2 726 76 76 TYR HD1 H 6.072 0.011 3 727 76 76 TYR HE1 H 6.46 0.009 3 728 76 76 TYR C C 176.913 0.012 1 729 76 76 TYR CA C 59.587 0.065 1 730 76 76 TYR CB C 38.584 0.058 1 731 76 76 TYR CG C 127.775 0.003 1 732 76 76 TYR CD1 C 132.531 0.009 3 733 76 76 TYR CE1 C 117.128 0.008 3 734 76 76 TYR CZ C 157.087 0 1 735 76 76 TYR N N 123.299 0.026 1 736 77 77 GLY H H 8.902 0.005 1 737 77 77 GLY HA2 H 4.067 0.003 2 738 77 77 GLY HA3 H 3.458 0.005 2 739 77 77 GLY C C 176.628 0.01 1 740 77 77 GLY CA C 48.032 0.035 1 741 77 77 GLY N N 104.088 0.027 1 742 78 78 LYS H H 6.551 0.005 1 743 78 78 LYS HA H 4.075 0 1 744 78 78 LYS HB2 H 1.771 0 2 745 78 78 LYS HB3 H 1.645 0 2 746 78 78 LYS HG2 H 1.358 0 2 747 78 78 LYS HG3 H 1.358 0 2 748 78 78 LYS HD2 H 1.527 0 2 749 78 78 LYS HE2 H 3.18 0.025 2 750 78 78 LYS HE3 H 2.849 0.008 2 751 78 78 LYS C C 179.414 0.003 1 752 78 78 LYS CA C 58.401 0.041 1 753 78 78 LYS CB C 32.496 0.03 1 754 78 78 LYS CG C 25.299 0 1 755 78 78 LYS CD C 28.863 0 1 756 78 78 LYS CE C 42.142 0 1 757 78 78 LYS N N 120.602 0.017 1 758 78 78 LYS NZ N 32.164 0.005 1 759 79 79 PHE H H 8.216 0.005 1 760 79 79 PHE HA H 4.077 0 1 761 79 79 PHE HB2 H 3.33 0.018 2 762 79 79 PHE HB3 H 3.08 0.029 2 763 79 79 PHE HD1 H 6.971 0 3 764 79 79 PHE HE1 H 6.448 0 3 765 79 79 PHE C C 175.626 0.005 1 766 79 79 PHE CA C 61.655 0.023 1 767 79 79 PHE CB C 38.886 0.046 1 768 79 79 PHE CG C 139.099 0.001 1 769 79 79 PHE N N 122.519 0.024 1 770 80 80 LYS H H 8.542 0.004 1 771 80 80 LYS HA H 3.468 0.003 1 772 80 80 LYS HB2 H 1.482 0.006 2 773 80 80 LYS HG2 H 1.14 0 2 774 80 80 LYS HG3 H 1.077 0.006 2 775 80 80 LYS HD2 H 1.337 0 2 776 80 80 LYS HE2 H 2.59 0.009 2 777 80 80 LYS HE3 H 2.264 0.011 2 778 80 80 LYS C C 180.014 0.003 1 779 80 80 LYS CA C 59.243 0.042 1 780 80 80 LYS CB C 31.72 0.024 1 781 80 80 LYS CG C 24.794 0.002 1 782 80 80 LYS CD C 28.795 0 1 783 80 80 LYS CE C 41.319 0.009 1 784 80 80 LYS N N 118.028 0.017 1 785 80 80 LYS NZ N 32.996 0.006 1 786 81 81 GLU H H 7.755 0.004 1 787 81 81 GLU HA H 4.005 0.005 1 788 81 81 GLU HB2 H 2.034 0 2 789 81 81 GLU HG2 H 2.356 0.006 2 790 81 81 GLU HG3 H 2.21 0.003 2 791 81 81 GLU C C 179.071 0.005 1 792 81 81 GLU CA C 59.034 0.051 1 793 81 81 GLU CB C 29.793 0.015 1 794 81 81 GLU CG C 36.037 0.033 1 795 81 81 GLU CD C 183.418 0.005 1 796 81 81 GLU N N 118.902 0.017 1 797 82 82 GLY H H 7.928 0.003 1 798 82 82 GLY HA2 H 4.124 0.005 2 799 82 82 GLY HA3 H 3.54 0.004 2 800 82 82 GLY C C 175.873 0.011 1 801 82 82 GLY CA C 46.921 0.038 1 802 82 82 GLY N N 109.046 0.032 1 803 83 83 VAL H H 8.302 0.004 1 804 83 83 VAL HA H 3.29 0.005 1 805 83 83 VAL HB H 1.503 0 1 806 83 83 VAL HG1 H 0.654 0 2 807 83 83 VAL HG2 H -0.609 0.007 2 808 83 83 VAL C C 179.493 0.01 1 809 83 83 VAL CA C 65.875 0.034 1 810 83 83 VAL CB C 31.837 0.063 1 811 83 83 VAL CG1 C 20.49 0 2 812 83 83 VAL CG2 C 20.499 0.009 2 813 83 83 VAL N N 124.194 0.014 1 814 84 84 ALA H H 7.636 0.005 1 815 84 84 ALA HA H 4.074 0 1 816 84 84 ALA HB H 1.425 0.003 1 817 84 84 ALA C C 179.792 0.004 1 818 84 84 ALA CA C 54.787 0.053 1 819 84 84 ALA CB C 18.358 0.019 1 820 84 84 ALA N N 120.39 0.026 1 821 85 85 SER H H 8.131 0.004 1 822 85 85 SER HA H 4.387 0.001 1 823 85 85 SER HB2 H 4.079 0.004 2 824 85 85 SER HB3 H 4.012 0.005 2 825 85 85 SER C C 175.835 0.006 1 826 85 85 SER CA C 59.244 0.042 1 827 85 85 SER CB C 64.339 0.052 1 828 85 85 SER N N 110.81 0.013 1 829 86 86 GLY H H 7.856 0.004 1 830 86 86 GLY HA2 H 4.248 0.003 2 831 86 86 GLY HA3 H 3.982 0.01 2 832 86 86 GLY C C 173.467 0.022 1 833 86 86 GLY CA C 45.935 0.027 1 834 86 86 GLY N N 110.852 0.024 1 835 87 87 ASN H H 8.139 0.004 1 836 87 87 ASN HA H 4.967 0 1 837 87 87 ASN HB2 H 2.74 0.004 2 838 87 87 ASN HB3 H 2.744 0 2 839 87 87 ASN C C 173.521 0.01 1 840 87 87 ASN CA C 52.013 0.035 1 841 87 87 ASN CB C 39.741 0.038 1 842 87 87 ASN CG C 177.551 0.004 1 843 87 87 ASN N N 118.287 0.019 1 844 88 88 LEU H H 7.997 0.003 1 845 88 88 LEU HA H 4.404 0 1 846 88 88 LEU HB2 H 1.889 0.005 2 847 88 88 LEU HB3 H 1.405 0.007 2 848 88 88 LEU HG H 0.966 0.004 1 849 88 88 LEU HD1 H 1.04 0.001 2 850 88 88 LEU C C 175.16 0.004 1 851 88 88 LEU CA C 55.391 0.029 1 852 88 88 LEU CB C 43.581 0.044 1 853 88 88 LEU CG C 27.693 0.003 1 854 88 88 LEU CD1 C 23.398 0 2 855 88 88 LEU CD2 C 23.398 0 2 856 88 88 LEU N N 121.965 0.014 1 857 89 89 ASN H H 9.007 0.003 1 858 89 89 ASN HA H 5.605 0 1 859 89 89 ASN HB2 H 3.339 0.004 2 860 89 89 ASN HB3 H 3.033 0.005 2 861 89 89 ASN C C 173.986 0.006 1 862 89 89 ASN CA C 53.796 0.063 1 863 89 89 ASN CB C 36.391 0.013 1 864 89 89 ASN CG C 178.399 0.026 1 865 89 89 ASN N N 125.801 0.023 1 866 90 90 THR H H 9.197 0.007 1 867 90 90 THR HA H 5.049 0 1 868 90 90 THR HB H 4.282 0.002 1 869 90 90 THR HG2 H 1.327 0.004 1 870 90 90 THR C C 171.033 0.009 1 871 90 90 THR CA C 60.877 0.091 1 872 90 90 THR CB C 69.732 0.062 1 873 90 90 THR CG2 C 20.084 0.003 1 874 90 90 THR N N 119.66 0.035 1 875 91 91 MET H H 8.394 0.004 1 876 91 91 MET HA H 6.128 0 1 877 91 91 MET HB2 H 1.95 0.002 2 878 91 91 MET HG2 H 2.478 0.003 2 879 91 91 MET HG3 H 2.365 0.003 2 880 91 91 MET C C 175.295 0.001 1 881 91 91 MET CA C 54.481 0.048 1 882 91 91 MET CB C 36.969 0.029 1 883 91 91 MET CG C 31.821 0.004 1 884 91 91 MET N N 127.413 0.024 1 885 92 92 PHE H H 8.869 0.004 1 886 92 92 PHE HA H 5.026 0 1 887 92 92 PHE HB2 H 3.514 0.001 2 888 92 92 PHE HB3 H 3.32 0.001 2 889 92 92 PHE HD1 H 7.123 0.013 3 890 92 92 PHE C C 172.663 0.006 1 891 92 92 PHE CA C 56.525 0.026 1 892 92 92 PHE CB C 39.399 0.053 1 893 92 92 PHE CG C 137.618 0.005 1 894 92 92 PHE CD1 C 132.632 0 3 895 92 92 PHE N N 120.806 0.013 1 896 93 93 GLU H H 8.833 0.002 1 897 93 93 GLU HA H 5.333 0 1 898 93 93 GLU HB2 H 2.115 0.004 2 899 93 93 GLU HB3 H 2.027 0 2 900 93 93 GLU HG2 H 2.368 0.003 2 901 93 93 GLU HG3 H 2.194 0.003 2 902 93 93 GLU C C 175.611 0.003 1 903 93 93 GLU CA C 55.422 0.038 1 904 93 93 GLU CB C 32.301 0.04 1 905 93 93 GLU CG C 37.713 0.006 1 906 93 93 GLU CD C 183.193 0.004 1 907 93 93 GLU N N 119.154 0.018 1 908 94 94 TYR H H 9.343 0.005 1 909 94 94 TYR HA H 4.711 0 1 910 94 94 TYR HB2 H 3.03 0.003 2 911 94 94 TYR HB3 H 2.572 0.009 2 912 94 94 TYR HD1 H 7.615 0 3 913 94 94 TYR HE1 H 7.067 0 3 914 94 94 TYR C C 173.04 0.004 1 915 94 94 TYR CA C 58.648 0.053 1 916 94 94 TYR CB C 45.865 0.038 1 917 94 94 TYR CG C 132.506 0.001 1 918 94 94 TYR CZ C 158.271 0 1 919 94 94 TYR N N 125.495 0.016 1 920 95 95 THR H H 7.476 0.002 1 921 95 95 THR HA H 4.925 0 1 922 95 95 THR HB H 3.822 0.006 1 923 95 95 THR HG2 H 0.944 0.002 1 924 95 95 THR C C 173.481 0.008 1 925 95 95 THR CA C 62.086 0.044 1 926 95 95 THR CB C 69.851 0.042 1 927 95 95 THR CG2 C 21.438 0.004 1 928 95 95 THR N N 117.624 0.018 1 929 96 96 PHE H H 8.873 0.004 1 930 96 96 PHE HA H 5.563 0 1 931 96 96 PHE HB2 H 3.612 0.01 2 932 96 96 PHE HB3 H 3.267 0.003 2 933 96 96 PHE HD1 H 7.168 0.011 3 934 96 96 PHE HE1 H 6.87 0 3 935 96 96 PHE C C 176.6 0.003 1 936 96 96 PHE CA C 52.644 0.018 1 937 96 96 PHE CB C 38.09 0.039 1 938 96 96 PHE CG C 139.747 0.003 1 939 96 96 PHE CD1 C 131.085 0 3 940 96 96 PHE N N 126.675 0.024 1 941 97 97 ASP H H 7.801 0.005 1 942 97 97 ASP HA H 4.483 0 1 943 97 97 ASP HB2 H 3.173 0.002 2 944 97 97 ASP HB3 H 2.203 0.004 2 945 97 97 ASP C C 173.922 0.004 1 946 97 97 ASP CA C 53.181 0.068 1 947 97 97 ASP CB C 40.915 0.038 1 948 97 97 ASP CG C 179.964 0.005 1 949 97 97 ASP N N 120.871 0.023 1 950 98 98 TYR H H 6.338 0.005 1 951 98 98 TYR HA H 4.967 0 1 952 98 98 TYR HB2 H 3.16 0 2 953 98 98 TYR HB3 H 2.729 0.004 2 954 98 98 TYR HD1 H 7.227 0.012 3 955 98 98 TYR HE1 H 6.845 0.006 3 956 98 98 TYR C C 174.722 0.001 1 957 98 98 TYR CA C 56.11 0.053 1 958 98 98 TYR CB C 40.214 0.057 1 959 98 98 TYR CG C 129.53 0.019 1 960 98 98 TYR CD1 C 133.215 0.008 3 961 98 98 TYR CE1 C 118.593 0.022 3 962 98 98 TYR CZ C 157.755 0.004 1 963 98 98 TYR N N 117.828 0.019 1 964 99 99 GLN H H 9.44 0.002 1 965 99 99 GLN HA H 3.666 0.003 1 966 99 99 GLN HB2 H 1.869 0.002 2 967 99 99 GLN HB3 H 1.688 0 2 968 99 99 GLN HG2 H 1.606 0.004 2 969 99 99 GLN HG3 H 1.049 0.002 2 970 99 99 GLN C C 173.502 0.004 1 971 99 99 GLN CA C 56.311 0.061 1 972 99 99 GLN CB C 25.405 0.065 1 973 99 99 GLN CG C 32.758 0.009 1 974 99 99 GLN CD C 180.405 0.002 1 975 99 99 GLN N N 127.388 0.015 1 976 100 100 MET H H 7.094 0.005 1 977 100 100 MET HA H 4.566 0 1 978 100 100 MET HB2 H 2.165 0 2 979 100 100 MET HB3 H 1.988 0 2 980 100 100 MET HG2 H 1.983 0.005 2 981 100 100 MET C C 173.943 0.005 1 982 100 100 MET CA C 54.237 0.046 1 983 100 100 MET CB C 35.443 0.049 1 984 100 100 MET CG C 28.383 0.022 1 985 100 100 MET N N 109.899 0.024 1 986 101 101 THR H H 8.603 0.003 1 987 101 101 THR C C 172.66 0 1 988 101 101 THR CA C 61.287 0 1 989 101 101 THR CB C 69.877 0 1 990 101 101 THR N N 119.765 0.013 1 991 102 102 PRO HA H 4.516 0 1 992 102 102 PRO HB2 H 2.157 0.006 2 993 102 102 PRO HB3 H 2.019 0.004 2 994 102 102 PRO HG2 H 2.295 0.003 2 995 102 102 PRO HG3 H 2.023 0 2 996 102 102 PRO HD2 H 3.7 0.004 2 997 102 102 PRO C C 177.322 0.005 1 998 102 102 PRO CA C 64.164 0.049 1 999 102 102 PRO CB C 31.476 0.042 1 1000 102 102 PRO CG C 28.458 0.011 1 1001 102 102 PRO CD C 51.062 0 1 1002 103 103 THR H H 8.838 0.003 1 1003 103 103 THR HA H 4.555 0.001 1 1004 103 103 THR HB H 4.036 0.002 1 1005 103 103 THR HG2 H 1.123 0.003 1 1006 103 103 THR C C 172.223 0.007 1 1007 103 103 THR CA C 62.218 0.039 1 1008 103 103 THR CB C 72.608 0.051 1 1009 103 103 THR CG2 C 19.706 0.016 1 1010 103 103 THR N N 123.508 0.015 1 1011 104 104 LYS H H 8.938 0.002 1 1012 104 104 LYS HA H 4.703 0 1 1013 104 104 LYS HB2 H 1.837 0.002 2 1014 104 104 LYS HB3 H 1.706 0.002 2 1015 104 104 LYS HG2 H 1.39 0.006 2 1016 104 104 LYS HD2 H 1.702 0 2 1017 104 104 LYS HD3 H 1.645 0 2 1018 104 104 LYS HE2 H 2.882 0.005 2 1019 104 104 LYS C C 176.106 0.007 1 1020 104 104 LYS CA C 56.662 0.033 1 1021 104 104 LYS CB C 32.281 0.067 1 1022 104 104 LYS CG C 24.968 0.003 1 1023 104 104 LYS CD C 29.049 0 1 1024 104 104 LYS CE C 41.92 0 1 1025 104 104 LYS N N 130.222 0.016 1 1026 104 104 LYS NZ N 32.659 0 1 1027 105 105 VAL H H 9.148 0.003 1 1028 105 105 VAL HA H 5.106 0 1 1029 105 105 VAL HB H 1.897 0.004 1 1030 105 105 VAL HG1 H 0.442 0.005 2 1031 105 105 VAL HG2 H -0.123 0.003 2 1032 105 105 VAL C C 174.456 0.006 1 1033 105 105 VAL CA C 59.005 0.043 1 1034 105 105 VAL CB C 35.551 0.023 1 1035 105 105 VAL CG1 C 21.045 0.013 2 1036 105 105 VAL CG2 C 16.659 0.006 2 1037 105 105 VAL N N 119.068 0.019 1 1038 106 106 LYS H H 9.154 0.003 1 1039 106 106 LYS HA H 4.627 0.02 1 1040 106 106 LYS HB2 H 1.559 0.001 2 1041 106 106 LYS HB3 H 1.342 0.001 2 1042 106 106 LYS HG2 H 1.343 0 2 1043 106 106 LYS HG3 H 1.258 0.009 2 1044 106 106 LYS HD2 H 1.557 0.003 2 1045 106 106 LYS HE2 H 2.887 0.002 2 1046 106 106 LYS C C 173.744 0.005 1 1047 106 106 LYS CA C 55.155 0.048 1 1048 106 106 LYS CB C 34.605 0.025 1 1049 106 106 LYS CG C 25.57 0.025 1 1050 106 106 LYS CD C 29.57 0.023 1 1051 106 106 LYS CE C 42.063 0 1 1052 106 106 LYS N N 121.478 0.019 1 1053 106 106 LYS NZ N 32.923 0 1 1054 107 107 VAL H H 8.881 0.004 1 1055 107 107 VAL HA H 5.177 0 1 1056 107 107 VAL HB H 0.437 0.004 1 1057 107 107 VAL HG1 H 0.627 0 2 1058 107 107 VAL HG2 H 0.518 0 2 1059 107 107 VAL C C 174.576 0.002 1 1060 107 107 VAL CA C 59.883 0.041 1 1061 107 107 VAL CB C 33.735 0.027 1 1062 107 107 VAL CG1 C 22.221 0 2 1063 107 107 VAL CG2 C 22.221 0 2 1064 107 107 VAL N N 123.763 0.024 1 1065 108 108 HIS H H 9.393 0.005 1 1066 108 108 HIS HA H 5.769 0 1 1067 108 108 HIS HB2 H 3.095 0 2 1068 108 108 HIS HB3 H 2.542 0 2 1069 108 108 HIS HD2 H 7.131 0 1 1070 108 108 HIS HE1 H 7.724 0 1 1071 108 108 HIS C C 174.571 0.006 1 1072 108 108 HIS CA C 51.976 0.051 1 1073 108 108 HIS CB C 36.075 0.042 1 1074 108 108 HIS CD2 C 117.169 0 1 1075 108 108 HIS CE1 C 137.43 0 1 1076 108 108 HIS N N 126.152 0.042 1 1077 109 109 MET H H 9.246 0.006 1 1078 109 109 MET HA H 5.785 0 1 1079 109 109 MET HB2 H 2.159 0.003 2 1080 109 109 MET HB3 H 2.052 0.005 2 1081 109 109 MET HG2 H 2.606 0.004 2 1082 109 109 MET C C 174.696 0.011 1 1083 109 109 MET CA C 53.941 0.031 1 1084 109 109 MET CB C 37.282 0.034 1 1085 109 109 MET CG C 32.891 0.005 1 1086 109 109 MET N N 124.452 0.037 1 1087 110 110 LYS H H 8.981 0.004 1 1088 110 110 LYS HA H 5.011 0 1 1089 110 110 LYS HB2 H 1.539 0 2 1090 110 110 LYS HG2 H 1.207 0 2 1091 110 110 LYS HD2 H 1.747 0.009 2 1092 110 110 LYS HE2 H 3.029 0.004 2 1093 110 110 LYS C C 174.919 0.008 1 1094 110 110 LYS CA C 54.623 0.018 1 1095 110 110 LYS CB C 38.071 0.085 1 1096 110 110 LYS CG C 25.53 0 1 1097 110 110 LYS CD C 30.122 0.037 1 1098 110 110 LYS CE C 42.133 0 1 1099 110 110 LYS N N 122.008 0.022 1 1100 110 110 LYS NZ N 32.597 0 1 1101 111 111 LYS H H 8.139 0.004 1 1102 111 111 LYS HA H 4.29 0 1 1103 111 111 LYS HB2 H 2.095 0 2 1104 111 111 LYS HB3 H 1.838 0 2 1105 111 111 LYS HG2 H 1.961 0.004 2 1106 111 111 LYS HG3 H 1.788 0 2 1107 111 111 LYS HD2 H 1.725 0 2 1108 111 111 LYS HD3 H 1.378 0 2 1109 111 111 LYS HE2 H 3.146 0.008 2 1110 111 111 LYS HE3 H 3.072 0.008 2 1111 111 111 LYS C C 174.777 0.006 1 1112 111 111 LYS CA C 58.001 0.018 1 1113 111 111 LYS CB C 33.682 0.02 1 1114 111 111 LYS CG C 23.956 0.007 1 1115 111 111 LYS CD C 29.607 0 1 1116 111 111 LYS CE C 42.16 0 1 1117 111 111 LYS N N 126.716 0.042 1 1118 111 111 LYS NZ N 32.493 0.009 1 1119 112 112 ALA H H 8.121 0.006 1 1120 112 112 ALA HA H 4.478 0 1 1121 112 112 ALA HB H 1.199 0 1 1122 112 112 ALA C C 178.189 0.008 1 1123 112 112 ALA CA C 52.292 0.005 1 1124 112 112 ALA CB C 19.918 0.08 1 1125 112 112 ALA N N 125.635 0.05 1 1126 113 113 LEU H H 8.801 0.005 1 1127 113 113 LEU HA H 4.119 0.003 1 1128 113 113 LEU HB2 H 1.771 0.002 2 1129 113 113 LEU HB3 H 1.513 0.004 2 1130 113 113 LEU HG H 1.651 0.001 1 1131 113 113 LEU HD1 H 1.006 0 2 1132 113 113 LEU HD2 H 0.956 0.002 2 1133 113 113 LEU C C 177.93 0.006 1 1134 113 113 LEU CA C 57.673 0.036 1 1135 113 113 LEU CB C 42.607 0.059 1 1136 113 113 LEU CG C 27.04 0.034 1 1137 113 113 LEU CD1 C 25.325 0.006 2 1138 113 113 LEU CD2 C 24.284 0 2 1139 113 113 LEU N N 121.581 0.021 1 1140 114 114 SER H H 7.788 0.002 1 1141 114 114 SER HA H 4.401 0.004 1 1142 114 114 SER HB2 H 3.934 0 2 1143 114 114 SER HB3 H 3.823 0 2 1144 114 114 SER C C 175.295 0.004 1 1145 114 114 SER CA C 58.266 0.051 1 1146 114 114 SER CB C 63.844 0.048 1 1147 114 114 SER N N 109.598 0.016 1 1148 115 115 GLY H H 8.081 0.004 1 1149 115 115 GLY HA2 H 4.135 0.003 2 1150 115 115 GLY HA3 H 3.65 0.005 2 1151 115 115 GLY C C 173.086 0.005 1 1152 115 115 GLY CA C 45.672 0.023 1 1153 115 115 GLY N N 108.741 0.02 1 1154 116 116 ASP H H 8.213 0.004 1 1155 116 116 ASP HA H 4.676 0 1 1156 116 116 ASP HB2 H 2.728 0.004 2 1157 116 116 ASP C C 174.495 0.006 1 1158 116 116 ASP CA C 53.192 0.029 1 1159 116 116 ASP CB C 40.38 0.046 1 1160 116 116 ASP CG C 180.708 0.003 1 1161 116 116 ASP N N 118.715 0.025 1 1162 117 117 SER H H 7.112 0.004 1 1163 117 117 SER HA H 4.648 0 1 1164 117 117 SER HB2 H 3.483 0.004 2 1165 117 117 SER HB3 H 3.381 0.001 2 1166 117 117 SER C C 171.917 0.007 1 1167 117 117 SER CA C 57.376 0.041 1 1168 117 117 SER CB C 64.9 0.028 1 1169 117 117 SER N N 111.719 0.04 1 1170 118 118 TYR H H 8.939 0.004 1 1171 118 118 TYR HA H 4.543 0.03 1 1172 118 118 TYR HB2 H 2.783 0.002 2 1173 118 118 TYR HB3 H 2.622 0.006 2 1174 118 118 TYR HD1 H 6.706 0.023 3 1175 118 118 TYR HE1 H 6.463 0.008 3 1176 118 118 TYR C C 172.86 0.005 1 1177 118 118 TYR CA C 58.305 0.035 1 1178 118 118 TYR CB C 42.82 0.031 1 1179 118 118 TYR CG C 129.918 0.008 1 1180 118 118 TYR CD1 C 133.529 0.014 3 1181 118 118 TYR CE1 C 117.139 0.013 3 1182 118 118 TYR CZ C 158.142 0 1 1183 118 118 TYR N N 117.282 0.036 1 1184 119 119 TRP H H 9.219 0.004 1 1185 119 119 TRP HA H 5.14 0 1 1186 119 119 TRP HB2 H 2.565 0 2 1187 119 119 TRP HB3 H 1.86 0 2 1188 119 119 TRP HD1 H 6.74 0.016 1 1189 119 119 TRP HE1 H 10.361 0 1 1190 119 119 TRP HE3 H 6.744 0.005 1 1191 119 119 TRP HZ2 H 7.284 0.002 1 1192 119 119 TRP HH2 H 7.077 0 1 1193 119 119 TRP C C 175.581 0.007 1 1194 119 119 TRP CA C 55.899 0.049 1 1195 119 119 TRP CB C 33.502 0.043 1 1196 119 119 TRP CD1 C 124.621 0.005 1 1197 119 119 TRP CE3 C 118.66 0 1 1198 119 119 TRP CZ2 C 114.572 0.009 1 1199 119 119 TRP CH2 C 124.861 0 1 1200 119 119 TRP N N 122.896 0.018 1 1201 119 119 TRP NE1 N 126.676 0 1 1202 120 120 VAL H H 9.166 0.004 1 1203 120 120 VAL HA H 4.168 0 1 1204 120 120 VAL HB H 1.754 0 1 1205 120 120 VAL HG1 H 0.627 0 2 1206 120 120 VAL HG2 H 0.804 0 2 1207 120 120 VAL C C 173.71 0.007 1 1208 120 120 VAL CA C 62.067 0.084 1 1209 120 120 VAL CB C 33.877 0.058 1 1210 120 120 VAL CG1 C 21.717 0 2 1211 120 120 VAL CG2 C 20.723 0 2 1212 120 120 VAL N N 120.936 0.018 1 1213 121 121 PHE H H 9.437 0.006 1 1214 121 121 PHE HA H 6.188 0 1 1215 121 121 PHE HB2 H 3.396 0.012 2 1216 121 121 PHE HB3 H 3.088 0.003 2 1217 121 121 PHE HD1 H 7.262 0 3 1218 121 121 PHE HE1 H 6.851 0 3 1219 121 121 PHE C C 176.16 0.005 1 1220 121 121 PHE CA C 55.143 0.031 1 1221 121 121 PHE CB C 41.56 0.031 1 1222 121 121 PHE CG C 139.166 0.044 1 1223 121 121 PHE N N 125.501 0.018 1 1224 122 122 VAL H H 9.047 0.004 1 1225 122 122 VAL HA H 5.183 0 1 1226 122 122 VAL HB H 2.586 0.002 1 1227 122 122 VAL HG1 H 1.02 0.004 2 1228 122 122 VAL HG2 H 1.161 0.002 2 1229 122 122 VAL C C 174.436 0.007 1 1230 122 122 VAL CA C 61.522 0.031 1 1231 122 122 VAL CB C 36.649 0.024 1 1232 122 122 VAL CG1 C 22.582 0 2 1233 122 122 VAL CG2 C 21.09 0.011 2 1234 122 122 VAL N N 123.072 0.019 1 1235 123 123 LYS H H 8.7 0.004 1 1236 123 123 LYS HA H 4.88 0 1 1237 123 123 LYS HB2 H 1.059 0 2 1238 123 123 LYS HB3 H 0.839 0 2 1239 123 123 LYS HG2 H 0.996 0.004 2 1240 123 123 LYS HG3 H 0.932 0 2 1241 123 123 LYS HD2 H 0.676 0 2 1242 123 123 LYS HE2 H 2.618 0.003 2 1243 123 123 LYS C C 175.435 0.005 1 1244 123 123 LYS CA C 53.942 0.023 1 1245 123 123 LYS CB C 35.829 0.061 1 1246 123 123 LYS CG C 23.724 0.008 1 1247 123 123 LYS CD C 29.45 0 1 1248 123 123 LYS CE C 41.813 0 1 1249 123 123 LYS N N 124.175 0.028 1 1250 123 123 LYS NZ N 32.478 0 1 1251 124 124 ARG H H 8.918 0.002 1 1252 124 124 ARG HA H 4.247 0.004 1 1253 124 124 ARG HB2 H 1.964 0 2 1254 124 124 ARG HB3 H 1.662 0 2 1255 124 124 ARG HG2 H 1.729 0 2 1256 124 124 ARG HG3 H 1.496 0 2 1257 124 124 ARG HD2 H 3.322 0.009 2 1258 124 124 ARG HD3 H 3.233 0.009 2 1259 124 124 ARG HE H 7.468 0.008 1 1260 124 124 ARG C C 176.561 0.005 1 1261 124 124 ARG CA C 58.281 0.037 1 1262 124 124 ARG CB C 30.819 0.023 1 1263 124 124 ARG CG C 28.945 0 1 1264 124 124 ARG CD C 43.618 0.009 1 1265 124 124 ARG CZ C 159.541 0 1 1266 124 124 ARG N N 123.098 0.017 1 1267 124 124 ARG NE N 84.367 0.038 1 1268 125 125 VAL H H 7.506 0.005 1 1269 125 125 VAL HA H 3.858 0 1 1270 125 125 VAL C C 180.885 0.004 1 1271 125 125 VAL CA C 64.529 0 1 1272 125 125 VAL CB C 32.658 0 1 1273 125 125 VAL N N 125.259 0.03 1 stop_ save_