data_18828 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Assignment of Arabidopsis thaliana cytochrome c in its reduced state ; _BMRB_accession_number 18828 _BMRB_flat_file_name bmr18828.str _Entry_type original _Submission_date 2012-11-07 _Accession_date 2012-11-07 _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 Moreno-Beltran Blas . . 2 Diaz-Moreno Irene . . 3 Diaz-Quintana Antonio J. . 4 'De la Rosa' Miguel A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 122 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-14 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18829 'TIA-1 protein' stop_ _Original_release_date 2014-02-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Communication between (L)-galactono-1,4-lactone dehydrogenase and cytochrome c.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23438074 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hervas Manuel . . 2 Bashir Qamar . . 3 Leferink Nicole G.H. . 4 Ferreira Patricia . . 5 Moreno-Beltran Blas . . 6 Westphal Adrie H. . 7 Diaz-Moreno Irene . . 8 Medina Milagros . . 9 'de la Rosa' Miguel A. . 10 Ubbink Marcellus . . 11 Navarro Jose A. . 12 'van Berkel' Willem J.H. . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS journal' _Journal_volume 280 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1830 _Page_last 1840 _Year 2013 _Details . loop_ _Keyword 'cytochrome c' 'electron transfer' flavoprotein 'L galactono-1,4 lactone dehydrogenase' NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'holocytochrome c' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cytochrome c' $cytochrome_c_peptide HEC $entity_HEC stop_ _System_molecular_weight 12876.3 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cytochrome_c_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cytochrome_c_peptide _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; ASFDEAPPGNPKAGEKIFRT KCAQCHTVEKGAGHKQGPNL NGLFGRQSGTTPGYSYSAAN KSMAVNWEEKTLYDYLLNPK KYIPGTKMVFPGLKKPQDRA DLIAYLKEGTA ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 SER 3 PHE 4 ASP 5 GLU 6 ALA 7 PRO 8 PRO 9 GLY 10 ASN 11 PRO 12 LYS 13 ALA 14 GLY 15 GLU 16 LYS 17 ILE 18 PHE 19 ARG 20 THR 21 LYS 22 CYS 23 ALA 24 GLN 25 CYS 26 HIS 27 THR 28 VAL 29 GLU 30 LYS 31 GLY 32 ALA 33 GLY 34 HIS 35 LYS 36 GLN 37 GLY 38 PRO 39 ASN 40 LEU 41 ASN 42 GLY 43 LEU 44 PHE 45 GLY 46 ARG 47 GLN 48 SER 49 GLY 50 THR 51 THR 52 PRO 53 GLY 54 TYR 55 SER 56 TYR 57 SER 58 ALA 59 ALA 60 ASN 61 LYS 62 SER 63 MET 64 ALA 65 VAL 66 ASN 67 TRP 68 GLU 69 GLU 70 LYS 71 THR 72 LEU 73 TYR 74 ASP 75 TYR 76 LEU 77 LEU 78 ASN 79 PRO 80 LYS 81 LYS 82 TYR 83 ILE 84 PRO 85 GLY 86 THR 87 LYS 88 MET 89 VAL 90 PHE 91 PRO 92 GLY 93 LEU 94 LYS 95 LYS 96 PRO 97 GLN 98 ASP 99 ARG 100 ALA 101 ASP 102 LEU 103 ILE 104 ALA 105 TYR 106 LEU 107 LYS 108 GLU 109 GLY 110 THR 111 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 EMBL CAB39628 "cytochrome c [Arabidopsis thaliana]" 100.00 112 100.00 100.00 1.33e-75 EMBL CAB78127 "cytochrome c [Arabidopsis thaliana]" 100.00 112 100.00 100.00 1.33e-75 EMBL CDX90744 "BnaA03g24240D [Brassica napus]" 100.00 112 97.30 99.10 2.39e-73 GB AAK76618 "putative cytochrome c protein [Arabidopsis thaliana]" 100.00 112 100.00 100.00 1.33e-75 GB AAL85104 "putative cytochrome c protein [Arabidopsis thaliana]" 100.00 112 100.00 100.00 1.33e-75 GB AAM64617 "cytochrome c [Arabidopsis thaliana]" 100.00 112 100.00 100.00 1.33e-75 GB AEE82832 "cytochrome c-2 [Arabidopsis thaliana]" 100.00 112 100.00 100.00 1.33e-75 GB EFH48744 "cytochrome C-2 [Arabidopsis lyrata subsp. lyrata]" 100.00 112 100.00 100.00 1.33e-75 REF NP_192742 "cytochrome c-2 [Arabidopsis thaliana]" 100.00 112 100.00 100.00 1.33e-75 REF XP_002872485 "cytochrome C-2 [Arabidopsis lyrata subsp. lyrata]" 100.00 112 100.00 100.00 1.33e-75 REF XP_006288926 "hypothetical protein CARUB_v10002289mg [Capsella rubella]" 100.00 112 100.00 100.00 1.33e-75 REF XP_006397109 "hypothetical protein EUTSA_v10029081mg [Eutrema salsugineum]" 100.00 112 97.30 99.10 2.39e-73 REF XP_009134179 "PREDICTED: probable cytochrome c At4g10040 [Brassica rapa]" 100.00 112 97.30 99.10 2.39e-73 SP Q9T0G2 "RecName: Full=Cytochrome c-2; AltName: Full=Cytochrome c At4g10040" 100.00 112 100.00 100.00 1.33e-75 stop_ save_ ############# # Ligands # ############# save_HEC _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'HEME C' _BMRB_code HEC _PDB_code HEC _Molecular_mass 618.503 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? NA NA N . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? NB NB N . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? NC NC N . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? ND ND N . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? HHA HHA H . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? H2A H2A H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HAB HAB H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBB3 HBB3 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HAC HAC H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBC3 HBC3 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 0 . ? H2D H2D 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 FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? DOUB CHB C4A ? ? SING CHB C1B ? ? SING CHB HHB ? ? DOUB CHC C4B ? ? SING CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? SING NA C1A ? ? SING NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? SING NB C1B ? ? SING NB C4B ? ? DOUB C1B C2B ? ? SING C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? DOUB C3B CAB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? SING CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING CBB HBB3 ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? DOUB C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? SING CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING CBC HBC3 ? ? SING ND C1D ? ? SING ND C4D ? ? DOUB C1D C2D ? ? SING C2D C3D ? ? SING C2D CMD ? ? DOUB C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? 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 $cytochrome_c_peptide 'thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana 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 $cytochrome_c_peptide 'recombinant technology' . Escherichia coli . pBTR_AtCc stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_AtCc_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 2 mM '[U-99% 15N]' 'sodium phosphate' 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 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' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $AtCc_sample save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $AtCc_sample save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $AtCc_sample save_ ####################### # Sample conditions # ####################### save_AtCc_cond _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _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 0.0 internal indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 internal 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 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $AtCc_sample stop_ _Sample_conditions_label $AtCc_cond _Chem_shift_reference_set_label $DSS _Mol_system_component_name 'cytochrome c' _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 PHE H H 8.823 0.001 1 2 3 3 PHE N N 121.960 0.001 1 3 4 4 ASP H H 7.889 0.001 1 4 4 4 ASP N N 118.261 0.001 1 5 5 5 GLU H H 7.343 0.001 1 6 5 5 GLU N N 116.346 0.001 1 7 6 6 ALA H H 7.301 0.001 1 8 6 6 ALA N N 125.155 0.001 1 9 9 9 GLY H H 8.592 0.001 1 10 9 9 GLY N N 110.759 0.001 1 11 10 10 ASN H H 10.166 0.001 1 12 10 10 ASN HD21 H 7.104 0.001 1 13 10 10 ASN HD22 H 7.903 0.001 1 14 10 10 ASN N N 124.108 0.001 1 15 10 10 ASN ND2 N 114.007 0.005 1 16 12 12 LYS H H 7.839 0.001 1 17 12 12 LYS N N 119.662 0.001 1 18 13 13 ALA H H 7.098 0.001 1 19 13 13 ALA N N 122.999 0.001 1 20 14 14 GLY H H 8.518 0.001 1 21 14 14 GLY N N 106.441 0.001 1 22 15 15 GLU H H 7.988 0.001 1 23 15 15 GLU N N 124.686 0.001 1 24 16 16 LYS H H 6.744 0.001 1 25 16 16 LYS N N 117.355 0.001 1 26 17 17 ILE H H 7.468 0.001 1 27 17 17 ILE N N 120.342 0.001 1 28 18 18 PHE H H 8.789 0.001 1 29 18 18 PHE N N 121.409 0.001 1 30 19 19 ARG H H 8.667 0.001 1 31 19 19 ARG N N 118.614 0.001 1 32 20 20 THR H H 7.736 0.001 1 33 20 20 THR N N 108.909 0.001 1 34 21 21 LYS H H 8.840 0.001 1 35 21 21 LYS N N 117.805 0.001 1 36 22 22 CYS H H 8.013 0.001 1 37 22 22 CYS N N 115.392 0.001 1 38 23 23 ALA H H 7.291 0.001 1 39 23 23 ALA N N 120.944 0.001 1 40 24 24 GLN H H 8.818 0.001 1 41 24 24 GLN HE21 H 6.937 0.001 1 42 24 24 GLN HE22 H 7.578 0.001 1 43 24 24 GLN N N 115.860 0.001 1 44 24 24 GLN NE2 N 111.441 0.004 1 45 25 25 CYS H H 6.789 0.001 1 46 25 25 CYS N N 113.172 0.001 1 47 26 26 HIS H H 6.256 0.001 1 48 26 26 HIS HD1 H 9.492 0.001 1 49 26 26 HIS N N 113.816 0.001 1 50 26 26 HIS ND1 N 129.797 0.001 1 51 27 27 THR H H 7.234 0.001 1 52 27 27 THR N N 109.480 0.001 1 53 28 28 VAL H H 7.763 0.001 1 54 28 28 VAL N N 111.233 0.001 1 55 29 29 GLU H H 8.107 0.001 1 56 29 29 GLU N N 120.358 0.001 1 57 30 30 LYS H H 8.924 0.001 1 58 30 30 LYS N N 127.085 0.001 1 59 31 31 GLY H H 9.057 0.001 1 60 31 31 GLY N N 115.424 0.001 1 61 32 32 ALA H H 7.084 0.001 1 62 32 32 ALA N N 120.697 0.001 1 63 33 33 GLY H H 8.085 0.001 1 64 33 33 GLY N N 105.141 0.001 1 65 34 34 HIS H H 8.198 0.001 1 66 34 34 HIS N N 119.674 0.001 1 67 35 35 LYS H H 7.556 0.001 1 68 35 35 LYS N N 125.179 0.001 1 69 36 36 GLN H H 8.272 0.001 1 70 36 36 GLN HE21 H 7.155 0.001 1 71 36 36 GLN HE22 H 7.724 0.001 1 72 36 36 GLN N N 122.946 0.001 1 73 36 36 GLN NE2 N 111.240 0.001 1 74 37 37 GLY H H 7.647 0.001 1 75 37 37 GLY N N 104.501 0.001 1 76 39 39 ASN H H 10.862 0.001 1 77 39 39 ASN HD21 H 7.101 0.001 1 78 39 39 ASN HD22 H 7.671 0.001 1 79 39 39 ASN N N 124.542 0.001 1 80 39 39 ASN ND2 N 115.206 0.004 1 81 40 40 LEU H H 8.080 0.001 1 82 40 40 LEU N N 122.870 0.001 1 83 41 41 ASN H H 7.750 0.001 1 84 41 41 ASN HD21 H 6.858 0.001 1 85 41 41 ASN HD22 H 7.742 0.001 1 86 41 41 ASN N N 119.715 0.001 1 87 41 41 ASN ND2 N 112.930 0.008 1 88 42 42 GLY H H 9.763 0.001 1 89 42 42 GLY N N 115.383 0.001 1 90 43 43 LEU H H 7.055 0.001 1 91 43 43 LEU N N 117.700 0.001 1 92 44 44 PHE H H 8.287 0.001 1 93 44 44 PHE N N 113.030 0.001 1 94 45 45 GLY H H 9.374 0.001 1 95 45 45 GLY N N 114.443 0.001 1 96 46 46 ARG H H 8.191 0.001 1 97 46 46 ARG HE H 6.954 0.001 1 98 46 46 ARG N N 123.275 0.001 1 99 46 46 ARG NE N 121.139 0.001 1 100 47 47 GLN H H 8.419 0.001 1 101 47 47 GLN HE21 H 6.813 0.001 1 102 47 47 GLN HE22 H 7.714 0.001 1 103 47 47 GLN N N 123.859 0.001 1 104 47 47 GLN NE2 N 113.813 0.004 1 105 48 48 SER H H 8.608 0.001 1 106 48 48 SER N N 129.167 0.001 1 107 49 49 GLY H H 7.671 0.001 1 108 49 49 GLY N N 103.843 0.001 1 109 50 50 THR H H 7.534 0.001 1 110 50 50 THR N N 113.113 0.001 1 111 51 51 THR H H 7.891 0.001 1 112 51 51 THR N N 123.899 0.001 1 113 53 53 GLY H H 8.947 0.001 1 114 53 53 GLY N N 110.195 0.001 1 115 54 54 TYR H H 6.988 0.001 1 116 54 54 TYR N N 119.351 0.001 1 117 55 55 SER H H 7.144 0.001 1 118 55 55 SER N N 123.280 0.001 1 119 56 56 TYR H H 8.088 0.001 1 120 56 56 TYR N N 125.725 0.001 1 121 57 57 SER H H 10.898 0.001 1 122 57 57 SER N N 118.911 0.001 1 123 58 58 ALA H H 8.842 0.001 1 124 58 58 ALA N N 123.986 0.001 1 125 59 59 ALA H H 8.028 0.001 1 126 59 59 ALA N N 119.436 0.001 1 127 60 60 ASN H H 8.346 0.001 1 128 60 60 ASN HD21 H 7.455 0.001 1 129 60 60 ASN HD22 H 8.695 0.001 1 130 60 60 ASN N N 118.629 0.001 1 131 60 60 ASN ND2 N 107.218 0.001 1 132 61 61 LYS H H 7.765 0.001 1 133 61 61 LYS N N 117.955 0.001 1 134 62 62 SER H H 8.599 0.001 1 135 62 62 SER N N 113.957 0.001 1 136 63 63 MET H H 7.513 0.001 1 137 63 63 MET N N 120.042 0.001 1 138 64 64 ALA H H 6.949 0.001 1 139 64 64 ALA N N 118.102 0.001 1 140 65 65 VAL H H 7.732 0.001 1 141 65 65 VAL N N 117.485 0.001 1 142 66 66 ASN H H 8.479 0.001 1 143 66 66 ASN HD21 H 6.718 0.001 1 144 66 66 ASN HD22 H 7.278 0.001 1 145 66 66 ASN N N 125.014 0.001 1 146 66 66 ASN ND2 N 112.162 0.003 1 147 67 67 TRP H H 9.826 0.001 1 148 67 67 TRP HE1 H 9.619 0.001 1 149 67 67 TRP N N 128.100 0.001 1 150 67 67 TRP NE1 N 125.481 0.001 1 151 68 68 GLU H H 7.986 0.001 1 152 68 68 GLU N N 118.330 0.001 1 153 69 69 GLU H H 10.624 0.001 1 154 69 69 GLU N N 122.306 0.001 1 155 70 70 LYS H H 8.750 0.001 1 156 70 70 LYS N N 113.872 0.001 1 157 71 71 THR H H 7.318 0.001 1 158 71 71 THR N N 108.998 0.001 1 159 72 72 LEU H H 8.775 0.001 1 160 72 72 LEU N N 121.861 0.001 1 161 73 73 TYR H H 8.297 0.001 1 162 73 73 TYR N N 119.521 0.001 1 163 74 74 ASP H H 6.946 0.001 1 164 74 74 ASP N N 117.056 0.001 1 165 75 75 TYR H H 8.181 0.001 1 166 75 75 TYR N N 122.818 0.001 1 167 76 76 LEU H H 8.066 0.001 1 168 76 76 LEU N N 110.802 0.001 1 169 77 77 LEU H H 6.478 0.001 1 170 77 77 LEU N N 119.352 0.001 1 171 78 78 ASN H H 5.995 0.001 1 172 78 78 ASN HD21 H 6.613 0.001 1 173 78 78 ASN HD22 H 7.484 0.001 1 174 78 78 ASN N N 105.159 0.001 1 175 78 78 ASN ND2 N 111.316 0.002 1 176 80 80 LYS H H 7.497 0.001 1 177 80 80 LYS N N 113.179 0.001 1 178 81 81 LYS H H 6.871 0.001 1 179 81 81 LYS N N 117.569 0.001 1 180 82 82 TYR H H 7.416 0.001 1 181 82 82 TYR N N 120.650 0.001 1 182 83 83 ILE H H 7.956 0.001 1 183 83 83 ILE N N 112.869 0.001 1 184 85 85 GLY H H 8.570 0.001 1 185 85 85 GLY N N 110.965 0.001 1 186 86 86 THR H H 8.153 0.001 1 187 86 86 THR N N 115.546 0.001 1 188 87 87 LYS H H 8.083 0.001 1 189 87 87 LYS N N 121.928 0.001 1 190 88 88 MET H H 7.266 0.001 1 191 88 88 MET N N 123.253 0.001 1 192 89 89 VAL H H 7.339 0.001 1 193 89 89 VAL N N 128.097 0.001 1 194 90 90 PHE H H 6.561 0.001 1 195 90 90 PHE N N 123.897 0.001 1 196 93 93 LEU H H 8.266 0.001 1 197 93 93 LEU N N 123.664 0.001 1 198 94 94 LYS H H 8.305 0.001 1 199 94 94 LYS N N 122.207 0.001 1 200 95 95 LYS H H 9.210 0.001 1 201 95 95 LYS N N 121.897 0.001 1 202 97 97 GLN H H 8.758 0.001 1 203 97 97 GLN HE21 H 6.852 0.001 1 204 97 97 GLN HE22 H 8.627 0.001 1 205 97 97 GLN N N 114.402 0.001 1 206 97 97 GLN NE2 N 119.296 0.007 1 207 98 98 ASP H H 6.553 0.001 1 208 98 98 ASP N N 115.633 0.001 1 209 99 99 ARG H H 7.420 0.001 1 210 99 99 ARG N N 116.756 0.001 1 211 100 100 ALA H H 9.078 0.001 1 212 100 100 ALA N N 121.633 0.001 1 213 101 101 ASP H H 9.014 0.001 1 214 101 101 ASP N N 121.739 0.001 1 215 102 102 LEU H H 8.379 0.001 1 216 102 102 LEU N N 121.426 0.001 1 217 103 103 ILE H H 8.924 0.001 1 218 103 103 ILE N N 120.687 0.001 1 219 104 104 ALA H H 8.113 0.001 1 220 104 104 ALA N N 121.585 0.001 1 221 105 105 TYR H H 8.221 0.001 1 222 105 105 TYR N N 117.374 0.001 1 223 106 106 LEU H H 9.226 0.001 1 224 106 106 LEU N N 120.278 0.001 1 225 107 107 LYS H H 8.501 0.001 1 226 107 107 LYS N N 123.078 0.001 1 227 108 108 GLU H H 6.746 0.001 1 228 108 108 GLU N N 115.299 0.001 1 229 109 109 GLY H H 8.885 0.001 1 230 109 109 GLY N N 106.157 0.001 1 231 110 110 THR H H 7.513 0.001 1 232 110 110 THR N N 106.151 0.001 1 233 111 111 ALA H H 6.597 0.001 1 234 111 111 ALA N N 129.851 0.001 1 stop_ save_