data_6131 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of oxidized bovine microsomal cytochrome B5 Mutant V45H ; _BMRB_accession_number 6131 _BMRB_flat_file_name bmr6131.str _Entry_type original _Submission_date 2004-03-04 _Accession_date 2004-03-04 _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 Wu H. . . 2 Zhang Q. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 396 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-03-03 original author . stop_ _Original_release_date 2005-03-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The comparative study on the solution structures of the oxidized boving microsomal cytochrome b5 and mutant V45H' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu H. . . 2 Zhang Q. . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 13 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2161 _Page_last 2169 _Year 2004 _Details . loop_ _Keyword 'FIVE HELIX' 'FIVE SHEET' 'HEME RING' stop_ save_ ################################## # Molecular system description # ################################## save_B5 _Saveframe_category molecular_system _Mol_system_name 'Cytochrome b5' _Abbreviation_common B5 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cytochrome b5' $TB5 HEM_ox $HEM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TB5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Cytochrome b5 Mutant V45H' _Abbreviation_common TB5 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; AVKYYTLEEIQKHNNSKSTW LILHYKVYDLTKFLEEHPGG EEHLREQAGGDATENFEDVG HSTDARELSKTFIIGELHPD DR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 ALA 2 1 VAL 3 2 LYS 4 3 TYR 5 4 TYR 6 5 THR 7 6 LEU 8 7 GLU 9 8 GLU 10 9 ILE 11 10 GLN 12 11 LYS 13 12 HIS 14 13 ASN 15 14 ASN 16 15 SER 17 16 LYS 18 17 SER 19 18 THR 20 19 TRP 21 20 LEU 22 21 ILE 23 22 LEU 24 23 HIS 25 24 TYR 26 25 LYS 27 26 VAL 28 27 TYR 29 28 ASP 30 29 LEU 31 30 THR 32 31 LYS 33 32 PHE 34 33 LEU 35 34 GLU 36 35 GLU 37 36 HIS 38 37 PRO 39 38 GLY 40 39 GLY 41 40 GLU 42 41 GLU 43 42 HIS 44 43 LEU 45 44 ARG 46 45 GLU 47 46 GLN 48 47 ALA 49 48 GLY 50 49 GLY 51 50 ASP 52 51 ALA 53 52 THR 54 53 GLU 55 54 ASN 56 55 PHE 57 56 GLU 58 57 ASP 59 58 VAL 60 59 GLY 61 60 HIS 62 61 SER 63 62 THR 64 63 ASP 65 64 ALA 66 65 ARG 67 66 GLU 68 67 LEU 69 68 SER 70 69 LYS 71 70 THR 72 71 PHE 73 72 ILE 74 73 ILE 75 74 GLY 76 75 GLU 77 76 LEU 78 77 HIS 79 78 PRO 80 79 ASP 81 80 ASP 82 81 ARG stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT P00171 'Cytochrome b5' 100.00 134 98.78 98.78 1.32e-40 REF NP_776458 'CYB5 protein [Bos taurus]' 100.00 134 98.78 98.78 1.32e-40 PRF 1803548B 'cytochrome b5' 100.00 134 98.78 98.78 1.32e-40 PRF 1106188A 'cytochrome b5' 100.00 97 98.78 98.78 1.83e-40 GenBank AAI08114 'CYB5 protein [Bos taurus]' 100.00 134 98.78 98.78 1.32e-40 GenBank AAC14455 'cytochrome b-5 [Bos taurus]' 100.00 98 98.78 98.78 1.47e-40 EMBL CAA31949 'unnamed protein product [Bos taurus]' 100.00 134 98.78 98.78 1.32e-40 PDB 1SH4 'Solution Structure Of Oxidized Bovine Microsomal Cytochrome B5 Mutant V45h' 98.78 82 100.00 100.00 3.33e-40 PDB 1NX7 'Solution Structure Of Oxidized Bovine Microsomal Cytochrome B5' 98.78 82 98.77 98.77 3.59e-39 PDB 1LR6 'Crystal Structure Of V45y Mutant Of Cytochrome B5' 100.00 82 98.78 100.00 2.12e-40 PDB 1LQX 'Crystal Structure Of V45e Mutant Of Cytochrome B5' 100.00 82 98.78 98.78 4.00e-40 PDB 1HKO 'Nmr Structure Of Bovine Cytochrome B5' 100.00 104 98.78 98.78 1.35e-40 PDB 1EHB 'Crystal Structure Of Recombinant Trypsin-Solubilized Fragment Of Cytochrome B5' 100.00 82 98.78 98.78 6.12e-40 PDB 1CYO 'Bovine Cytochrome B(5)' 100.00 93 98.78 98.78 2.47e-40 BMRB 5745 'Cytochrome b5' 100.00 104 98.78 98.78 1.22e-40 BMRB 4810 'ferric cytochrome b5' 100.00 82 98.78 98.78 6.12e-40 BMRB 4806 'ferric cytochrome b5' 100.00 82 98.78 98.78 6.12e-40 BMRB 4803 'ferrous cytochrome b5' 100.00 82 98.78 98.78 6.12e-40 BMRB 294 'cytochrome b5' 100.00 82 98.78 98.78 6.12e-40 BMRB 1324 'cytochrome b5' 100.00 82 98.78 98.78 6.12e-40 BMRB 1323 'cytochrome b5' 100.00 82 98.78 98.78 6.12e-40 stop_ save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type non-polymer _Name_common "HEM (PROTOPORPHYRIN IX CONTAINING FE)" _BMRB_code . _PDB_code HEM _Molecular_mass 616.487 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 14:15:40 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 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 . ? 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 . ? 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 . ? 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 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? FE FE FE . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA HMA H . 0 . ? HMAA HMAA H . 0 . ? HMAB HMAB H . 0 . ? HAA HAA H . 0 . ? HAAA HAAA H . 0 . ? HBA HBA H . 0 . ? HBAA HBAA H . 0 . ? HMB HMB H . 0 . ? HMBA HMBA H . 0 . ? HMBB HMBB H . 0 . ? HAB HAB H . 0 . ? HBB HBB H . 0 . ? HBBA HBBA H . 0 . ? HMC HMC H . 0 . ? HMCA HMCA H . 0 . ? HMCB HMCB H . 0 . ? HAC HAC H . 0 . ? HBC HBC H . 0 . ? HBCA HBCA H . 0 . ? HMD HMD H . 0 . ? HMDA HMDA H . 0 . ? HMDB HMDB H . 0 . ? HAD HAD H . 0 . ? HADA HADA H . 0 . ? HBD HBD H . 0 . ? HBDA HBDA H . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HHA HHA 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 CHA C1A ? ? DOUB CHA C4D ? ? SING CHA HHA ? ? SING CHB C4A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? SING CHC C4B ? ? DOUB CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? DOUB C1A C2A ? ? SING C1A NA ? ? SING C2A C3A ? ? SING C2A CAA ? ? DOUB C3A C4A ? ? SING C3A CMA ? ? SING C4A NA ? ? SING CMA HMA ? ? SING CMA HMAA ? ? SING CMA HMAB ? ? SING CAA CBA ? ? SING CAA HAA ? ? SING CAA HAAA ? ? SING CBA CGA ? ? SING CBA HBA ? ? SING CBA HBAA ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING C1B C2B ? ? SING C1B NB ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? DOUB C4B NB ? ? SING CMB HMB ? ? SING CMB HMBA ? ? SING CMB HMBB ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB ? ? SING CBB HBBA ? ? SING C1C C2C ? ? SING C1C NC ? ? DOUB C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C4C NC ? ? SING CMC HMC ? ? SING CMC HMCA ? ? SING CMC HMCB ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC ? ? SING CBC HBCA ? ? SING C1D C2D ? ? DOUB C1D ND ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING C4D ND ? ? SING CMD HMD ? ? SING CMD HMDA ? ? SING CMD HMDB ? ? SING CAD CBD ? ? SING CAD HAD ? ? SING CAD HADA ? ? SING CBD CGD ? ? SING CBD HBD ? ? SING CBD HBDA ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2A H2A ? ? SING O2D H2D ? ? SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? stop_ _Mol_thiol_state 'not present' _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 $TB5 'E. coli' 562 Bacteria . Escherichia coli 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 $TB5 'recombinant technology' . . . . . 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 $TB5 3.0 mM . $HEM 3.0 mM . H2O 90 % . D2O 10 % . 'Phosphate buffer' 25 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TB5 3.0 mM . $HEM 3.0 mM . D2O 100 % . 'Phosphate buffer' 25 mM . stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details 'Peter Guntert' save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Task collection stop_ _Details 'Mike Carlisle' save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Task 'data analysis' stop_ _Details 'Tai-he Xia and Chrisrian Bartel' save_ save_AMBER _Saveframe_category software _Name AMBER _Version 6.0 loop_ _Task refinement stop_ _Details 'Peter Kollman' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer UNITY _Model Varian _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.00 0.01 pH temperature 293 0.1 K 'ionic strength' 25 0.1 mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation 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_nmr_parameters _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Cytochrome b5' _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 2 VAL H H 7.946 0.001 1 2 1 2 VAL HA H 3.788 0.003 1 3 1 2 VAL HB H 1.552 0.005 1 4 1 2 VAL HG1 H 0.644 0.005 1 5 1 2 VAL HG2 H 0.236 0.003 1 6 2 3 LYS H H 8.029 0.004 1 7 2 3 LYS HA H 4.028 0.006 1 8 2 3 LYS HD2 H 2.676 0.004 1 9 2 3 LYS HB2 H 1.563 0.009 2 10 2 3 LYS HG2 H 1.190 0.008 1 11 2 3 LYS HG3 H 1.017 0.006 1 12 2 3 LYS HD3 H 2.834 0.010 1 13 3 4 TYR H H 8.135 0.005 1 14 3 4 TYR HA H 5.602 0.006 1 15 3 4 TYR HB2 H 2.741 0.006 1 16 3 4 TYR HB3 H 2.573 0.007 1 17 3 4 TYR HD1 H 6.757 0.004 1 18 3 4 TYR HE1 H 6.484 0.001 1 19 4 5 TYR H H 8.652 0.006 1 20 4 5 TYR HA H 5.062 0.004 1 21 4 5 TYR HB2 H 3.080 0.007 1 22 4 5 TYR HB3 H 2.370 0.007 1 23 4 5 TYR HD1 H 6.804 0.006 2 24 4 5 TYR HE1 H 6.433 0.008 1 25 5 6 THR H H 9.170 0.005 1 26 5 6 THR HA H 4.495 0.003 1 27 5 6 THR HB H 4.772 0.007 1 28 5 6 THR HG2 H 1.127 0.003 1 29 6 7 LEU H H 9.493 0.002 1 30 6 7 LEU HA H 3.913 0.006 1 31 6 7 LEU HB2 H 1.630 0.002 1 32 6 7 LEU HB3 H 1.485 0.006 1 33 6 7 LEU HG H 1.604 0.002 1 34 6 7 LEU HD1 H 0.894 0.002 1 35 6 7 LEU HD2 H 0.859 0.001 1 36 7 8 GLU H H 8.360 0.001 1 37 7 8 GLU HA H 3.828 0.002 1 38 7 8 GLU HG2 H 2.060 0.005 1 39 7 8 GLU HB2 H 1.961 0.003 1 40 7 8 GLU HB3 H 1.863 0.006 1 41 7 8 GLU HG3 H 2.213 0.009 1 42 8 9 GLU H H 7.609 0.001 1 43 8 9 GLU HA H 3.986 0.003 1 44 8 9 GLU HB2 H 2.334 0.003 1 45 8 9 GLU HB3 H 2.205 0.007 1 46 8 9 GLU HG2 H 2.632 0.009 2 47 9 10 ILE H H 8.448 0.004 1 48 9 10 ILE HA H 3.510 0.005 1 49 9 10 ILE HB H 1.773 0.006 1 50 9 10 ILE HG2 H 0.673 0.005 1 51 10 11 GLN H H 8.169 0.004 1 52 10 11 GLN HA H 4.266 0.005 1 53 10 11 GLN HB2 H 2.049 0.005 1 54 10 11 GLN HB3 H 1.874 0.009 1 55 10 11 GLN HG2 H 2.539 0.007 1 56 11 12 LYS H H 7.101 0.003 1 57 11 12 LYS HA H 3.891 0.006 1 58 11 12 LYS HB2 H 1.343 0.005 1 59 11 12 LYS HB3 H 1.261 0.004 1 60 11 12 LYS HG2 H 1.236 0.008 1 61 11 12 LYS HE2 H 2.817 0.004 1 62 12 13 HIS H H 7.763 0.005 1 63 12 13 HIS HA H 4.004 0.007 1 64 12 13 HIS HB2 H 2.315 0.005 1 65 12 13 HIS HB3 H 1.902 0.006 1 66 12 13 HIS HD2 H 6.789 0.005 1 67 12 13 HIS HE1 H 7.817 0.003 1 68 13 14 ASN H H 7.263 0.004 1 69 13 14 ASN HA H 4.653 0.006 1 70 13 14 ASN HB2 H 2.884 0.005 1 71 13 14 ASN HB3 H 2.227 0.006 1 72 13 14 ASN HD21 H 7.419 0.002 1 73 13 14 ASN HD22 H 6.515 0.003 1 74 14 15 ASN H H 8.028 0.002 1 75 14 15 ASN HA H 4.986 0.002 1 76 14 15 ASN HB2 H 3.102 0.007 1 77 14 15 ASN HB3 H 2.680 0.003 1 78 14 15 ASN HD22 H 7.415 0.003 1 79 15 16 SER H H 7.237 0.004 1 80 15 16 SER HA H 4.206 0.001 1 81 15 16 SER HB2 H 3.536 0.001 2 82 16 17 LYS H H 7.857 0.003 1 83 16 17 LYS HA H 4.205 0.003 1 84 16 17 LYS HG2 H 1.442 0.004 1 85 16 17 LYS HB2 H 1.811 0.006 1 86 16 17 LYS HB3 H 1.753 0.006 1 87 16 17 LYS HG3 H 1.354 0.003 1 88 16 17 LYS HD2 H 1.621 0.006 1 89 16 17 LYS HE2 H 3.112 0.003 1 90 17 18 SER H H 7.246 0.008 1 91 17 18 SER HA H 4.858 0.008 1 92 17 18 SER HB2 H 3.861 0.002 1 93 17 18 SER HB3 H 3.614 0.004 1 94 18 19 THR H H 8.955 0.009 1 95 18 19 THR HA H 4.380 0.009 1 96 18 19 THR HB H 3.678 0.007 1 97 18 19 THR HG2 H 0.757 0.004 1 98 19 20 TRP H H 8.778 0.006 1 99 19 20 TRP HA H 6.107 0.004 1 100 19 20 TRP HD1 H 6.737 0.005 1 101 19 20 TRP HB2 H 2.835 0.007 1 102 19 20 TRP HB3 H 2.655 0.006 1 103 19 20 TRP HE3 H 6.570 0.003 1 104 19 20 TRP HE1 H 8.640 0.005 1 105 19 20 TRP HZ3 H 5.646 0.005 1 106 19 20 TRP HZ2 H 6.485 0.003 1 107 19 20 TRP HH2 H 6.278 0.004 1 108 20 21 LEU H H 8.317 0.005 1 109 20 21 LEU HA H 4.388 0.007 1 110 20 21 LEU HB2 H 1.261 0.007 1 111 20 21 LEU HB3 H 0.625 0.008 1 112 20 21 LEU HD1 H -0.732 0.005 1 113 20 21 LEU HD2 H -0.842 0.003 1 114 20 21 LEU HG H 0.756 0.005 1 115 21 22 ILE H H 8.020 0.010 1 116 21 22 ILE HA H 4.932 0.004 1 117 21 22 ILE HB H 1.214 0.003 1 118 21 22 ILE HG2 H 0.553 0.004 1 119 21 22 ILE HG12 H 0.763 0.004 1 120 21 22 ILE HG13 H 0.500 0.002 1 121 22 23 LEU H H 8.341 0.008 1 122 22 23 LEU HA H 4.357 0.007 1 123 22 23 LEU HB2 H 1.245 0.008 1 124 22 23 LEU HB3 H 0.138 0.005 1 125 22 23 LEU HG H -0.232 0.004 1 126 22 23 LEU HD1 H -2.160 0.002 1 127 22 23 LEU HD2 H -0.840 0.003 1 128 23 24 HIS H H 9.206 0.005 1 129 23 24 HIS HA H 3.730 0.006 1 130 23 24 HIS HD2 H 7.053 0.003 1 131 23 24 HIS HB2 H 3.094 0.005 2 132 23 24 HIS HE1 H 7.976 0.000 1 133 24 25 TYR H H 8.212 0.005 1 134 24 25 TYR HA H 3.732 0.008 1 135 24 25 TYR HB2 H 3.423 0.005 1 136 24 25 TYR HB3 H 3.189 0.004 1 137 24 25 TYR HD1 H 6.994 0.003 1 138 24 25 TYR HE1 H 6.909 0.004 1 139 25 26 LYS H H 8.245 0.005 1 140 25 26 LYS HA H 4.644 0.002 1 141 25 26 LYS HD2 H 1.493 0.002 1 142 25 26 LYS HB2 H 2.077 0.008 2 143 25 26 LYS HG2 H 1.705 0.002 1 144 25 26 LYS HG3 H 1.560 0.003 1 145 25 26 LYS HD3 H 1.262 0.004 1 146 26 27 VAL H H 8.287 0.007 1 147 26 27 VAL HA H 3.998 0.003 1 148 26 27 VAL HB H 0.937 0.003 1 149 26 27 VAL HG1 H -0.033 0.004 1 150 26 27 VAL HG2 H 0.578 0.008 1 151 27 28 TYR H H 8.774 0.006 1 152 27 28 TYR HA H 4.374 0.004 1 153 27 28 TYR HB2 H 2.063 0.005 1 154 27 28 TYR HB3 H 1.705 0.008 1 155 27 28 TYR HD1 H 6.455 0.005 2 156 27 28 TYR HE1 H 6.299 0.006 1 157 28 29 ASP H H 8.042 0.007 1 158 28 29 ASP HA H 4.919 0.005 1 159 28 29 ASP HB2 H 1.714 0.006 1 160 28 29 ASP HB3 H 2.815 0.004 1 161 29 30 LEU H H 8.288 0.005 1 162 29 30 LEU HA H 4.123 0.003 1 163 29 30 LEU HB2 H 0.902 0.004 1 164 29 30 LEU HB3 H 1.534 0.002 1 165 29 30 LEU HG H 0.787 0.005 1 166 29 30 LEU HD1 H -0.315 0.003 1 167 29 30 LEU HD2 H -0.744 0.007 1 168 30 31 THR H H 8.617 0.008 1 169 30 31 THR HA H 3.689 0.008 1 170 30 31 THR HB H 4.320 0.006 1 171 30 31 THR HG2 H 1.352 0.002 1 172 31 32 LYS H H 8.850 0.006 1 173 31 32 LYS HA H 4.536 0.006 1 174 31 32 LYS HB2 H 1.929 0.008 1 175 31 32 LYS HB3 H 1.831 0.006 1 176 31 32 LYS HD2 H 2.162 0.006 2 177 31 32 LYS HG2 H 1.671 0.001 1 178 31 32 LYS HG3 H 1.595 0.003 1 179 31 32 LYS HE2 H 3.189 0.004 1 180 32 33 PHE H H 8.056 0.007 1 181 32 33 PHE HA H 5.116 0.005 1 182 32 33 PHE HB2 H 2.903 0.002 1 183 32 33 PHE HB3 H 2.539 0.006 1 184 32 33 PHE HD1 H 7.438 0.003 1 185 32 33 PHE HE1 H 8.466 0.005 1 186 32 33 PHE HZ H 7.720 0.002 1 187 33 34 LEU H H 7.828 0.002 1 188 33 34 LEU HA H 4.907 0.004 1 189 33 34 LEU HB2 H 2.372 0.009 1 190 33 34 LEU HB3 H 2.157 0.006 1 191 33 34 LEU HG H 2.438 0.005 1 192 33 34 LEU HD1 H 1.262 0.003 1 193 33 34 LEU HD2 H 1.190 0.004 1 194 34 35 GLU H H 8.640 0.006 1 195 34 35 GLU HA H 4.911 0.004 1 196 34 35 GLU HB2 H 2.518 0.005 1 197 34 35 GLU HB3 H 2.342 0.006 1 198 34 35 GLU HG2 H 2.683 0.003 1 199 35 36 GLU HA H 4.806 0.004 1 200 35 36 GLU HB2 H 2.379 0.011 1 201 35 36 GLU HB3 H 2.506 0.005 1 202 35 36 GLU HG2 H 2.663 0.003 1 203 35 36 GLU HG3 H 2.577 0.002 1 204 35 36 GLU H H 8.234 0.007 1 205 36 37 HIS H H 8.862 0.007 1 206 36 37 HIS HA H 6.757 0.003 1 207 36 37 HIS HB2 H 7.415 0.005 1 208 37 38 PRO HA H 3.934 0.002 1 209 37 38 PRO HB2 H 0.657 0.002 1 210 37 38 PRO HB3 H 0.737 0.000 1 211 37 38 PRO HG2 H -0.387 0.005 1 212 37 38 PRO HG3 H 1.226 0.004 1 213 38 39 GLY H H 8.055 0.001 1 214 38 39 GLY HA2 H 4.542 0.003 1 215 38 39 GLY HA3 H 4.250 0.002 1 216 39 40 GLY H H 10.455 0.007 1 217 39 40 GLY HA2 H 5.622 0.009 1 218 39 40 GLY HA3 H 6.087 0.069 1 219 40 41 GLU H H 10.177 0.003 1 220 40 41 GLU HA H 5.984 0.009 1 221 40 41 GLU HB2 H 2.990 0.008 1 222 40 41 GLU HB3 H 2.942 0.005 1 223 41 42 GLU H H 9.990 0.003 1 224 41 42 GLU HA H 4.248 0.005 1 225 41 42 GLU HB2 H 2.389 0.004 1 226 41 42 GLU HB3 H 2.319 0.005 1 227 42 43 HIS H H 9.394 0.007 1 228 42 43 HIS HA H 4.806 0.003 1 229 42 43 HIS HB2 H 2.163 0.006 2 230 43 44 LEU H H 7.912 0.004 1 231 43 44 LEU HA H 2.975 0.004 1 232 43 44 LEU HB2 H 2.629 0.009 2 233 43 44 LEU HG H 0.762 0.010 1 234 43 44 LEU HD1 H 1.190 0.003 1 235 44 45 ARG H H 8.318 0.007 1 236 44 45 ARG HA H 3.881 0.003 1 237 44 45 ARG HB2 H 1.982 0.010 1 238 44 45 ARG HB3 H 1.901 0.003 1 239 44 45 ARG HG2 H 1.713 0.006 2 240 44 45 ARG HD2 H 3.318 0.003 1 241 45 46 GLU H H 8.024 0.005 1 242 45 46 GLU HA H 3.932 0.003 1 243 45 46 GLU HB2 H 1.864 0.004 1 244 45 46 GLU HB3 H 1.960 0.006 1 245 45 46 GLU HG2 H 2.210 0.000 1 246 45 46 GLU HG3 H 2.295 0.004 1 247 46 47 GLN H H 6.684 0.005 1 248 46 47 GLN HA H 4.080 0.004 1 249 46 47 GLN HB2 H 1.352 0.005 1 250 46 47 GLN HB3 H 0.783 0.003 1 251 46 47 GLN HG2 H 1.941 0.006 1 252 46 47 GLN HG3 H 1.696 0.004 1 253 47 48 ALA H H 6.771 0.003 1 254 47 48 ALA HA H 3.672 0.007 1 255 47 48 ALA HB H 1.408 0.009 1 256 48 49 GLY H H 9.305 0.006 1 257 48 49 GLY HA2 H 3.476 0.008 1 258 48 49 GLY HA3 H 3.944 0.009 1 259 49 50 GLY H H 7.366 0.004 1 260 49 50 GLY HA2 H 3.476 0.007 1 261 49 50 GLY HA3 H 4.160 0.009 1 262 50 51 ASP H H 8.212 0.003 1 263 50 51 ASP HA H 4.350 0.007 1 264 50 51 ASP HB2 H 2.155 0.000 1 265 50 51 ASP HB3 H 2.683 0.004 1 266 51 52 ALA H H 8.145 0.007 1 267 51 52 ALA HA H 4.378 0.007 1 268 51 52 ALA HB H 0.048 0.003 1 269 52 53 THR H H 8.028 0.003 1 270 52 53 THR HA H 2.893 0.006 1 271 52 53 THR HB H 3.785 0.005 1 272 52 53 THR HG2 H 0.387 0.002 1 273 53 54 GLU H H 8.460 0.003 1 274 53 54 GLU HA H 3.936 0.005 1 275 53 54 GLU HB2 H 1.870 0.004 1 276 53 54 GLU HB3 H 2.232 0.004 1 277 53 54 GLU HG2 H 2.160 0.002 1 278 54 55 ASN H H 7.678 0.003 1 279 54 55 ASN HA H 4.264 0.003 1 280 54 55 ASN HB2 H 2.162 0.006 1 281 54 55 ASN HB3 H 1.711 0.006 1 282 55 56 PHE H H 7.977 0.005 1 283 55 56 PHE HB2 H 7.979 0.000 1 284 55 56 PHE HD1 H 7.038 0.003 1 285 55 56 PHE HE1 H 6.793 0.004 1 286 55 56 PHE HZ H 7.274 0.000 1 287 56 57 GLU H H 8.730 0.007 1 288 56 57 GLU HA H 5.628 0.005 1 289 56 57 GLU HB2 H 2.653 0.003 1 290 57 58 ASP H H 8.935 0.007 1 291 57 58 ASP HA H 4.810 0.005 1 292 57 58 ASP HB2 H 2.837 0.009 1 293 57 58 ASP HB3 H 2.952 0.009 1 294 58 59 VAL H H 8.024 0.006 1 295 58 59 VAL HA H 4.329 0.002 1 296 59 60 GLY H H 9.128 0.004 1 297 59 60 GLY HA2 H 5.277 0.003 1 298 59 60 GLY HA3 H 4.977 0.002 1 299 60 61 HIS H H 11.652 0.003 1 300 60 61 HIS HA H 7.437 0.000 1 301 60 61 HIS HB3 H 9.746 0.000 1 302 61 62 SER H H 11.931 0.003 1 303 61 62 SER HA H 5.023 0.000 1 304 61 62 SER HB2 H 4.585 0.005 1 305 61 62 SER HB3 H 4.260 0.006 1 306 62 63 THR H H 9.290 0.002 1 307 62 63 THR HA H 4.494 0.002 1 308 62 63 THR HB H 1.559 0.005 1 309 63 64 ASP H H 8.224 0.005 1 310 63 64 ASP HA H 4.436 0.008 1 311 63 64 ASP HB2 H 2.567 0.011 1 312 63 64 ASP HB3 H 2.490 0.002 1 313 64 65 ALA H H 8.932 0.004 1 314 64 65 ALA HA H 3.995 0.004 1 315 64 65 ALA HB H 2.458 0.004 1 316 65 66 ARG H H 9.297 0.004 1 317 65 66 ARG HA H 4.375 0.006 1 318 65 66 ARG HB2 H 2.584 0.009 1 319 65 66 ARG HB3 H 2.667 0.009 1 320 65 66 ARG HD2 H 3.249 0.011 1 321 65 66 ARG HG2 H 3.927 0.002 1 322 65 66 ARG HG3 H 2.927 0.023 1 323 65 66 ARG HD3 H 4.184 0.005 1 324 66 67 GLU H H 9.026 0.005 1 325 66 67 GLU HA H 4.185 0.007 1 326 66 67 GLU HB2 H 2.225 0.005 1 327 66 67 GLU HB3 H 2.114 0.006 1 328 66 67 GLU HG2 H 2.525 0.007 1 329 66 67 GLU HG3 H 2.384 0.009 1 330 67 68 LEU H H 8.330 0.007 1 331 67 68 LEU HA H 4.167 0.009 1 332 67 68 LEU HB2 H 1.710 0.005 1 333 67 68 LEU HB3 H 2.059 0.006 1 334 67 68 LEU HG H 1.352 0.003 1 335 67 68 LEU HD1 H 0.928 0.004 1 336 67 68 LEU HD2 H 1.005 0.006 1 337 68 69 SER H H 8.445 0.005 1 338 68 69 SER HA H 3.868 0.008 1 339 68 69 SER HB2 H 3.516 0.005 1 340 69 70 LYS H H 7.092 0.006 1 341 69 70 LYS HA H 4.046 0.008 1 342 69 70 LYS HB2 H 1.859 0.005 2 343 69 70 LYS HG2 H 1.551 0.009 1 344 69 70 LYS HG3 H 1.702 0.002 1 345 70 71 THR H H 7.508 0.003 1 346 70 71 THR HA H 3.934 0.009 1 347 70 71 THR HB H 3.681 0.007 1 348 70 71 THR HG2 H 1.008 0.001 1 349 71 72 PHE H H 7.199 0.006 1 350 71 72 PHE HA H 4.725 0.005 1 351 71 72 PHE HB2 H 3.607 0.007 1 352 71 72 PHE HD1 H 6.816 0.006 1 353 71 72 PHE HE1 H 6.563 0.005 1 354 71 72 PHE HZ H 6.958 0.004 1 355 72 73 ILE H H 6.717 0.005 1 356 72 73 ILE HA H 3.362 0.006 1 357 72 73 ILE HB H 1.346 0.005 1 358 72 73 ILE HG2 H 0.651 0.008 1 359 72 73 ILE HG12 H 1.216 0.005 1 360 72 73 ILE HG13 H 0.743 0.008 1 361 72 73 ILE HD1 H -0.033 0.003 1 362 73 74 ILE H H 8.582 0.004 1 363 73 74 ILE HA H 4.473 0.007 1 364 73 74 ILE HB H 1.697 0.009 1 365 73 74 ILE HG2 H 0.630 0.013 1 366 73 74 ILE HG12 H -0.181 0.005 1 367 73 74 ILE HG13 H 0.077 0.005 1 368 73 74 ILE HD1 H -1.259 0.003 1 369 74 75 GLY H H 7.259 0.004 1 370 74 75 GLY HA2 H 4.331 0.006 1 371 74 75 GLY HA3 H 3.991 0.007 1 372 75 76 GLU H H 8.961 0.009 1 373 75 76 GLU HA H 5.139 0.007 1 374 75 76 GLU HB2 H 2.064 0.007 1 375 75 76 GLU HB3 H 1.603 0.009 1 376 75 76 GLU HG2 H 2.213 0.005 1 377 76 77 LEU HA H 4.540 0.007 1 378 76 77 LEU H H 8.858 0.004 1 379 76 77 LEU HB2 H 1.700 0.007 2 380 76 77 LEU HG H 1.803 0.003 1 381 76 77 LEU HD1 H 1.007 0.002 1 382 76 77 LEU HD2 H 0.928 0.003 1 383 77 78 HIS H H 9.017 0.005 1 384 77 78 HIS HA H 3.674 0.005 1 385 77 78 HIS HB2 H 2.534 0.010 1 386 77 78 HIS HB3 H 2.826 0.004 1 387 77 78 HIS HD2 H 6.902 0.003 1 388 77 78 HIS HE1 H 7.474 0.002 1 389 78 79 PRO HA H 3.552 0.003 1 390 78 79 PRO HB2 H 2.050 0.003 1 391 78 79 PRO HB3 H 1.626 0.003 1 392 78 79 PRO HG2 H 1.392 0.005 1 393 79 80 ASP H H 11.126 0.002 1 394 79 80 ASP HA H 4.374 0.007 1 395 79 80 ASP HB2 H 2.556 0.006 1 396 79 80 ASP HB3 H 2.656 0.008 1 stop_ save_