data_4767 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1Ha and 13Ca, 13Cb shifts of apocytochrome b562 at pH 5.1 (temperature 293 K) ; _BMRB_accession_number 4767 _BMRB_flat_file_name bmr4767.str _Entry_type original _Submission_date 2000-06-20 _Accession_date 2000-06-20 _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 D'Amelio Nicola . . 2 Bonvin Alexandre . . 3 Czisch Michael . . 4 Barker Paul . . 5 Kaptein Rob . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 108 "13C chemical shifts" 303 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-09-23 original author . stop_ _Original_release_date 2002-09-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The C terminus of apocytochrome b562 undergoes fast motions and slow exchange among ordered conformations resembling the folded state ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21966000 _PubMed_ID 11969411 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 D'Amelio Nicola . . 2 Bonvin Alexandre . . 3 Czisch Michael . . 4 Barker Paul . . 5 Kaptein Rob . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 41 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5505 _Page_last 5514 _Year 2002 _Details . loop_ _Keyword 'Chemical shift Index' 'cytochrome b562' stop_ save_ ################################## # Molecular system description # ################################## save_system_apo_b562 _Saveframe_category molecular_system _Mol_system_name 'apocytochrome b562' _Abbreviation_common 'apo b562' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'apo b562' $apo_b562 stop_ _System_molecular_weight . _System_physical_state denatured _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'electron transfer' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_apo_b562 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'apocytochrome b562' _Abbreviation_common 'apo b562' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; ADLEDNMETLNDNLKVIEKA DNAAQVKDALTKMRAAALDA QKATPPKLEDKSPDSPEMKD FRHGFDILVGQIDDALKLAN EGKVKEAQAAAEQLKTTRNA YHQKYR ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 LEU 4 GLU 5 ASP 6 ASN 7 MET 8 GLU 9 THR 10 LEU 11 ASN 12 ASP 13 ASN 14 LEU 15 LYS 16 VAL 17 ILE 18 GLU 19 LYS 20 ALA 21 ASP 22 ASN 23 ALA 24 ALA 25 GLN 26 VAL 27 LYS 28 ASP 29 ALA 30 LEU 31 THR 32 LYS 33 MET 34 ARG 35 ALA 36 ALA 37 ALA 38 LEU 39 ASP 40 ALA 41 GLN 42 LYS 43 ALA 44 THR 45 PRO 46 PRO 47 LYS 48 LEU 49 GLU 50 ASP 51 LYS 52 SER 53 PRO 54 ASP 55 SER 56 PRO 57 GLU 58 MET 59 LYS 60 ASP 61 PHE 62 ARG 63 HIS 64 GLY 65 PHE 66 ASP 67 ILE 68 LEU 69 VAL 70 GLY 71 GLN 72 ILE 73 ASP 74 ASP 75 ALA 76 LEU 77 LYS 78 LEU 79 ALA 80 ASN 81 GLU 82 GLY 83 LYS 84 VAL 85 LYS 86 GLU 87 ALA 88 GLN 89 ALA 90 ALA 91 ALA 92 GLU 93 GLN 94 LEU 95 LYS 96 THR 97 THR 98 ARG 99 ASN 100 ALA 101 TYR 102 HIS 103 GLN 104 LYS 105 TYR 106 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 1672 "cytochrome b562" 100.00 106 100.00 100.00 2.05e-68 BMRB 4759 cyt_b562 100.00 106 100.00 100.00 2.05e-68 PDB 1APC "Solution Structure Of Apocytochrome B562" 100.00 106 100.00 100.00 2.05e-68 PDB 1LM3 "A Multi-Generation Analysis Of Cytochrome B562 Redox Variants: Evolutionary Strategies For Modulating Redox Potential Revealed " 99.06 106 98.10 99.05 5.16e-66 PDB 1M6T "Crystal Structure Of B562ril, A Redesigned Four Helix Bundle" 99.06 106 98.10 98.10 5.32e-65 PDB 1QPU "Solution Structure Of Oxidized Escherichia Coli Cytochrome B562" 100.00 106 100.00 100.00 2.05e-68 PDB 1QQ3 "The Solution Structure Of The Heme Binding Variant Arg98cys Of Oxidized Escherichia Coli Cytochrome B562" 100.00 106 99.06 99.06 3.34e-67 PDB 256B "Improvement Of The 2.5 Angstroms Resolution Model Of Cytochrome B562 By Redetermining The Primary Structure And Using Molecular" 100.00 106 100.00 100.00 2.05e-68 PDB 2BC5 "Crystal Structure Of E. Coli Cytochrome B562 With Engineered C-Type Heme Linkages" 100.00 106 97.17 97.17 2.80e-65 PDB 3U8P "Cytochrome B562 Integral Fusion With Egfp" 100.00 347 100.00 100.00 1.68e-65 PDB 4EA3 "Structure Of The NOFQ OPIOID RECEPTOR IN COMPLEX WITH A PEPTIDE Mimetic" 99.06 434 98.10 98.10 2.03e-64 PDB 4EIY "Crystal Structure Of The Chimeric Protein Of A2aar-Bril In Complex With Zm241385 At 1.8a Resolution" 99.06 447 98.10 98.10 2.74e-64 PDB 4IAQ "Crystal Structure Of The Chimeric Protein Of 5-ht1b-bril In Complex With Dihydroergotamine (psi Community Target)" 99.06 403 98.10 98.10 9.65e-65 PDB 4IAR "Crystal Structure Of The Chimeric Protein Of 5-ht1b-bril In Complex With Ergotamine (psi Community Target)" 99.06 401 98.10 98.10 9.18e-65 PDB 4IB4 "Crystal Structure Of The Chimeric Protein Of 5-ht2b-bril In Complex With Ergotamine" 99.06 430 98.10 98.10 5.39e-63 PDB 4JKV "Structure Of The Human Smoothened 7tm Receptor In Complex With An Antitumor Agent" 99.06 475 98.10 98.10 5.10e-64 PDB 4L6R "Structure Of The Class B Human Glucagon G Protein Coupled Receptor" 99.06 425 98.10 98.10 2.31e-64 PDB 4N4W "Structure Of The Human Smoothened Receptor In Complex With Sant-1" 99.06 475 98.10 98.10 5.10e-64 PDB 4N6H "1.8 A Structure Of The Human Delta Opioid 7tm Receptor (psi Community Target)" 99.06 414 98.10 98.10 1.26e-64 PDB 4NC3 "Crystal Structure Of The 5-ht2b Receptor Solved Using Serial Femtosecond Crystallography In Lipidic Cubic Phase" 99.06 430 98.10 98.10 5.39e-63 PDB 4NTJ "Structure Of The Human P2y12 Receptor In Complex With An Antithrombotic Drug" 99.06 466 98.10 98.10 4.35e-63 PDB 4O9R "Human Smoothened Receptor Structure In Complex With Cyclopamine" 99.06 468 98.10 98.10 4.38e-64 PDB 4OR2 "Human Class C G Protein-coupled Metabotropic Glutamate Receptor 1 In Complex With A Negative Allosteric Modulator" 99.06 389 98.10 98.10 6.81e-65 PDB 4PXZ "Crystal Structure Of P2y12 Receptor In Complex With 2mesadp" 99.06 466 98.10 98.10 4.35e-63 PDB 4PY0 "Crystal Structure Of P2y12 Receptor In Complex With 2mesatp" 99.06 466 98.10 98.10 4.35e-63 PDB 4QIM "Structure Of The Human Smoothened Receptor In Complex With Anta Xv" 99.06 468 98.10 98.10 4.38e-64 PDB 4QIN "Structure Of The Human Smoothened Receptor In Complex With Sag1.5" 99.06 468 98.10 98.10 4.38e-64 PDB 4RWA "Synchrotron Structure Of The Human Delta Opioid Receptor In Complex With A Bifunctional Peptide (psi Community Target)" 99.06 411 98.10 98.10 1.17e-64 PDB 4RWD "Xfel Structure Of The Human Delta Opioid Receptor In Complex With A Bifunctional Peptide" 99.06 411 98.10 98.10 1.17e-64 DBJ BAB38636 "cytochrome b(562) [Escherichia coli O157:H7 str. Sakai]" 94.34 100 97.00 100.00 4.92e-63 DBJ BAG80065 "cytochrome b562 [Escherichia coli SE11]" 100.00 128 100.00 100.00 4.66e-69 DBJ BAI28542 "cytochrome b562 [Escherichia coli O26:H11 str. 11368]" 98.11 130 99.04 99.04 7.30e-66 DBJ BAI33713 "cytochrome b562 [Escherichia coli O103:H2 str. 12009]" 100.00 128 99.06 99.06 2.73e-68 DBJ BAI38842 "cytochrome b562 [Escherichia coli O111:H- str. 11128]" 100.00 128 100.00 100.00 4.66e-69 EMBL CAA47706 "cytochrome b562 [Escherichia coli]" 100.00 128 100.00 100.00 4.66e-69 EMBL CAP78754 "Soluble cytochrome b562 [Escherichia coli LF82]" 100.00 128 97.17 98.11 2.23e-67 EMBL CAQ34585 "cytochrome b562 (soluble) [Escherichia coli BL21(DE3)]" 94.34 100 100.00 100.00 2.95e-64 EMBL CAQ91733 "soluble cytochrome b562 [Escherichia fergusonii ATCC 35469]" 100.00 128 98.11 99.06 6.38e-68 EMBL CAR01210 "soluble cytochrome b562 [Escherichia coli IAI1]" 100.00 128 100.00 100.00 4.66e-69 GB AAA97133 "cytochrome b562 [Escherichia coli str. K-12 substr. MG1655]" 94.34 100 97.00 100.00 4.92e-63 GB AAB20782 "cytochrome b562 [Escherichia coli]" 100.00 128 100.00 100.00 4.66e-69 GB AAG59433 "cytochrome b (562) [Escherichia coli O157:H7 str. EDL933]" 94.34 100 97.00 100.00 4.92e-63 GB AAN45672 "Soluble cytochrome B562 precursor [Shigella flexneri 2a str. 301]" 80.19 114 98.82 98.82 4.11e-51 GB AAN83756 "Soluble cytochrome b562 precursor [Escherichia coli CFT073]" 100.00 128 97.17 98.11 2.23e-67 PIR E86121 "cytochrome b (562) [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" 94.34 100 97.00 100.00 4.92e-63 PIR E91280 "cytochrome b(562) [imported] - Escherichia coli (strain O157:H7, substrain RIMD 0509952)" 94.34 100 97.00 100.00 4.92e-63 REF NP_290867 "cytochrome b562 [Escherichia coli O157:H7 str. EDL933]" 94.34 100 97.00 100.00 4.92e-63 REF NP_313240 "cytochrome b(562) [Escherichia coli O157:H7 str. Sakai]" 100.00 128 97.17 100.00 8.94e-68 REF NP_709965 "soluble cytochrome B562 [Shigella flexneri 2a str. 301]" 80.19 114 98.82 98.82 4.11e-51 REF NP_757182 "soluble cytochrome b562 [Escherichia coli CFT073]" 100.00 128 97.17 98.11 2.23e-67 REF WP_000112424 "cytochrome b562, partial [Escherichia coli]" 96.23 102 100.00 100.00 9.58e-66 SP P0ABE7 "RecName: Full=Soluble cytochrome b562; Short=Cytochrome b-562; Flags: Precursor [Escherichia coli]" 100.00 128 100.00 100.00 4.66e-69 SP P0ABE8 "RecName: Full=Soluble cytochrome b562; Short=Cytochrome b-562; Flags: Precursor [Escherichia coli O157:H7]" 100.00 128 97.17 100.00 8.94e-68 SP Q8CVG7 "RecName: Full=Soluble cytochrome b562; Short=Cytochrome b-562; Flags: Precursor [Escherichia coli CFT073]" 100.00 128 97.17 98.11 2.23e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $apo_b562 'E. coli' 562 Eubacteria . 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 $apo_b562 '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 $apo_b562 1 mM '[U-15N; U-13C]' stop_ save_ ############################ # Computer software used # ############################ save_REGINE _Saveframe_category software _Name REGINE _Version . _Details 'In-house developed software for assignment' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HBHA(CBCACO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label . save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_1H-15N_TOCSY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.1 0.1 n/a temperature 293 1 K 'ionic strength' 0.2 . M 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 _Reference_correction_type TSP H 1 'methyl protons' ppm 0.00 internal direct cylindrical internal parallel_to_Bo 1.00000000 . TSP N 15 'methyl protons' ppm 0.00 internal indirect cylindrical internal parallel_to_Bo 0.10132900 pH TSP C 13 'methyl protons' ppm 0.00 internal indirect cylindrical internal parallel_to_Bo 0.25144954 pH 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_shifts_assigned _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HNCO HBHA(CBCACO)NH HNCACB CBCA(CO)NH '1H-15N TOCSY-HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'apo b562' _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 ALA HA H 4.19 0.05 1 2 . 1 ALA CA C 51.3 0.5 1 3 . 1 ALA CB C 19.1 0.5 1 4 . 1 ALA C C 173.4 0.5 1 5 . 2 ASP HA H 4.69 0.05 1 6 . 2 ASP CA C 53.1 0.5 1 7 . 2 ASP CB C 40.6 0.5 1 8 . 2 ASP C C 176.1 0.5 1 9 . 3 LEU HA H 4.10 0.05 1 10 . 3 LEU CA C 58.8 0.5 1 11 . 3 LEU CB C 41.8 0.5 1 12 . 3 LEU C C 178.4 0.5 1 13 . 4 GLU HA H 4.11 0.05 1 14 . 4 GLU CA C 59.1 0.5 1 15 . 4 GLU CB C 28.4 0.5 1 16 . 4 GLU C C 179.0 0.5 1 17 . 5 ASP HA H 4.53 0.05 1 18 . 5 ASP CA C 57.3 0.5 1 19 . 5 ASP CB C 40.0 0.5 1 20 . 5 ASP C C 179.0 0.5 1 21 . 6 ASN HA H 4.62 0.05 1 22 . 6 ASN CA C 56.8 0.5 1 23 . 6 ASN CB C 39.4 0.5 1 24 . 6 ASN C C 177.7 0.5 1 25 . 7 MET HA H 4.56 0.05 1 26 . 7 MET CA C 57.5 0.5 1 27 . 7 MET CB C 30.4 0.5 1 28 . 7 MET C C 179.4 0.5 1 29 . 8 GLU HA H 4.29 0.05 1 30 . 8 GLU CA C 58.8 0.5 1 31 . 8 GLU CB C 28.2 0.5 1 32 . 8 GLU C C 178.4 0.5 1 33 . 9 THR HA H 4.13 0.05 1 34 . 9 THR CA C 66.5 0.5 1 35 . 9 THR CB C 68.0 0.5 1 36 . 9 THR C C 178.3 0.5 1 37 . 10 LEU HA H 4.07 0.05 1 38 . 10 LEU CA C 59.9 0.5 1 39 . 10 LEU CB C 41.5 0.5 1 40 . 10 LEU C C 177.5 0.5 1 41 . 11 ASN HA H 4.47 0.05 1 42 . 11 ASN CA C 56.3 0.5 1 43 . 11 ASN CB C 38.7 0.5 1 44 . 11 ASN C C 178.1 0.5 1 45 . 12 ASP HA H 4.44 0.05 1 46 . 12 ASP CA C 57.4 0.5 1 47 . 12 ASP CB C 39.8 0.5 1 48 . 12 ASP C C 179.6 0.5 1 49 . 13 ASN HA H 4.59 0.05 1 50 . 13 ASN CA C 57.3 0.5 1 51 . 13 ASN CB C 40.5 0.5 1 52 . 13 ASN C C 177.0 0.5 1 53 . 14 LEU HA H 4.16 0.05 1 54 . 14 LEU CA C 58.5 0.5 1 55 . 14 LEU CB C 41.2 0.5 1 56 . 14 LEU C C 179.0 0.5 1 57 . 15 LYS HA H 4.18 0.05 1 58 . 15 LYS CA C 59.2 0.5 1 59 . 15 LYS CB C 31.7 0.5 1 60 . 15 LYS C C 179.3 0.5 1 61 . 16 VAL HA H 3.61 0.05 1 62 . 16 VAL CA C 66.4 0.5 1 63 . 16 VAL CB C 31.3 0.5 1 64 . 16 VAL C C 179.1 0.5 1 65 . 17 ILE HA H 3.44 0.05 1 66 . 17 ILE CA C 66.3 0.5 1 67 . 17 ILE CB C 38.2 0.5 1 68 . 17 ILE C C 177.8 0.5 1 69 . 18 GLU HA H 3.99 0.05 1 70 . 18 GLU CA C 58.5 0.5 1 71 . 18 GLU CB C 28.9 0.5 1 72 . 18 GLU C C 177.6 0.5 1 73 . 19 LYS HA H 4.49 0.05 1 74 . 19 LYS CA C 54.8 0.5 1 75 . 19 LYS CB C 33.0 0.5 1 76 . 19 LYS C C 175.9 0.5 1 77 . 20 ALA HA H 4.21 0.05 1 78 . 20 ALA CA C 53.1 0.5 1 79 . 20 ALA CB C 20.9 0.5 1 80 . 20 ALA C C 177.0 0.5 1 81 . 21 ASP HA H 4.86 0.05 1 82 . 21 ASP CA C 53.3 0.5 1 83 . 21 ASP CB C 42.7 0.5 1 84 . 21 ASP C C 176.1 0.5 1 85 . 22 ASN HA H 5.02 0.05 1 86 . 22 ASN CA C 51.9 0.5 1 87 . 22 ASN CB C 41.2 0.5 1 88 . 22 ASN C C 174.3 0.5 1 89 . 23 ALA HA H 3.84 0.05 1 90 . 23 ALA CA C 55.0 0.5 1 91 . 23 ALA CB C 18.3 0.5 1 92 . 23 ALA C C 178.4 0.5 1 93 . 24 ALA HA H 4.10 0.05 1 94 . 24 ALA CA C 55.5 0.5 1 95 . 24 ALA CB C 17.5 0.5 1 96 . 24 ALA C C 180.6 0.5 1 97 . 25 GLN HA H 4.20 0.05 1 98 . 25 GLN CA C 58.3 0.5 1 99 . 25 GLN CB C 29.6 0.5 1 100 . 25 GLN C C 179.7 0.5 1 101 . 26 VAL HA H 3.56 0.05 1 102 . 26 VAL CA C 66.8 0.5 1 103 . 26 VAL CB C 31.7 0.5 1 104 . 26 VAL C C 176.8 0.5 1 105 . 27 LYS HA H 3.79 0.05 1 106 . 27 LYS CA C 60.4 0.5 1 107 . 27 LYS CB C 32.3 0.5 1 108 . 27 LYS C C 179.0 0.5 1 109 . 28 ASP HA H 4.41 0.05 1 110 . 28 ASP CA C 57.5 0.5 1 111 . 28 ASP CB C 41.2 0.5 1 112 . 28 ASP C C 177.9 0.5 1 113 . 29 ALA HA H 4.26 0.05 1 114 . 29 ALA CA C 54.8 0.5 1 115 . 29 ALA CB C 19.5 0.5 1 116 . 29 ALA C C 180.5 0.5 1 117 . 30 LEU HA H 4.19 0.05 1 118 . 30 LEU CA C 57.6 0.5 1 119 . 30 LEU CB C 42.4 0.5 1 120 . 30 LEU C C 179.1 0.5 1 121 . 31 THR HA H 3.83 0.05 1 122 . 31 THR CA C 67.6 0.5 1 123 . 31 THR CB C 68.1 0.5 1 124 . 31 THR C C 177.5 0.5 1 125 . 32 LYS HA H 4.16 0.05 1 126 . 32 LYS CA C 59.4 0.5 1 127 . 32 LYS CB C 32.4 0.5 1 128 . 32 LYS C C 180.6 0.5 1 129 . 33 MET HA H 3.79 0.05 1 130 . 33 MET CA C 59.9 0.5 1 131 . 33 MET CB C 33.6 0.5 1 132 . 33 MET C C 176.7 0.5 1 133 . 34 ARG HA H 3.71 0.05 1 134 . 34 ARG CA C 60.2 0.5 1 135 . 34 ARG CB C 30.5 0.5 1 136 . 34 ARG C C 177.2 0.5 1 137 . 35 ALA HA H 4.14 0.05 1 138 . 35 ALA CA C 54.6 0.5 1 139 . 35 ALA CB C 17.8 0.5 1 140 . 35 ALA C C 180.5 0.5 1 141 . 36 ALA HA H 4.21 0.05 1 142 . 36 ALA CA C 54.6 0.5 1 143 . 36 ALA CB C 18.1 0.5 1 144 . 36 ALA C C 179.2 0.5 1 145 . 37 ALA HA H 3.93 0.05 1 146 . 37 ALA CA C 55.0 0.5 1 147 . 37 ALA CB C 18.6 0.5 1 148 . 37 ALA C C 178.5 0.5 1 149 . 38 LEU HA H 3.99 0.05 1 150 . 38 LEU CA C 57.3 0.5 1 151 . 38 LEU CB C 42.0 0.5 1 152 . 38 LEU C C 179.9 0.5 1 153 . 39 ASP HA H 4.43 0.05 1 154 . 39 ASP CA C 57.2 0.5 1 155 . 39 ASP CB C 41.2 0.5 1 156 . 39 ASP C C 179.3 0.5 1 157 . 40 ALA HA H 3.83 0.05 1 158 . 40 ALA CA C 54.6 0.5 1 159 . 40 ALA CB C 18.2 0.5 1 160 . 40 ALA C C 177.8 0.5 1 161 . 41 GLN HA H 3.37 0.05 1 162 . 41 GLN CA C 57.5 0.5 1 163 . 41 GLN CB C 29.1 0.5 1 164 . 41 GLN C C 175.6 0.5 1 165 . 42 LYS HA H 4.34 0.05 1 166 . 42 LYS CA C 55.9 0.5 1 167 . 42 LYS CB C 32.9 0.5 1 168 . 42 LYS C C 176.7 0.5 1 169 . 43 ALA HA H 4.46 0.05 1 170 . 43 ALA CA C 51.5 0.5 1 171 . 43 ALA CB C 20.4 0.5 1 172 . 43 ALA C C 175.8 0.5 1 173 . 44 THR HA H 4.45 0.05 1 174 . 44 THR CA C 59.2 0.5 1 175 . 44 THR CB C 70.0 0.5 1 176 . 46 PRO HA H 4.38 0.05 1 177 . 46 PRO CA C 64.7 0.5 1 178 . 46 PRO CB C 31.9 0.5 1 179 . 46 PRO C C 178.7 0.5 1 180 . 47 LYS HA H 4.24 0.05 1 181 . 47 LYS CA C 57.6 0.5 1 182 . 47 LYS CB C 31.9 0.5 1 183 . 47 LYS C C 176.9 0.5 1 184 . 48 LEU HA H 4.56 0.05 1 185 . 48 LEU CA C 53.5 0.5 1 186 . 48 LEU CB C 41.7 0.5 1 187 . 49 GLU HA H 3.99 0.05 1 188 . 49 GLU CA C 58.6 0.5 1 189 . 49 GLU CB C 29.0 0.5 1 190 . 49 GLU C C 176.3 0.5 1 191 . 50 ASP HA H 4.71 0.05 1 192 . 50 ASP CA C 53.5 0.5 1 193 . 50 ASP CB C 39.9 0.5 1 194 . 50 ASP C C 176.1 0.5 1 195 . 51 LYS HA H 4.56 0.05 1 196 . 51 LYS CA C 53.7 0.5 1 197 . 51 LYS CB C 32.6 0.5 1 198 . 51 LYS C C 176.8 0.5 1 199 . 52 SER HA H 4.80 0.05 1 200 . 52 SER CA C 56.5 0.5 1 201 . 52 SER CB C 62.7 0.5 1 202 . 53 PRO HA H 4.42 0.05 1 203 . 53 PRO CA C 65.0 0.5 1 204 . 53 PRO CB C 31.7 0.5 1 205 . 53 PRO C C 175.9 0.5 1 206 . 54 ASP HA H 4.79 0.05 1 207 . 54 ASP CA C 52.8 0.5 1 208 . 54 ASP CB C 40.6 0.5 1 209 . 54 ASP C C 175.6 0.5 1 210 . 55 SER HA H 4.60 0.05 1 211 . 55 SER CA C 56.7 0.5 1 212 . 55 SER CB C 62.8 0.5 1 213 . 56 PRO HA H 4.27 0.05 1 214 . 56 PRO CA C 65.5 0.5 1 215 . 56 PRO CB C 31.6 0.5 1 216 . 56 PRO C C 179.5 0.5 1 217 . 57 GLU HA H 4.23 0.05 1 218 . 57 GLU CA C 60.1 0.5 1 219 . 57 GLU CB C 29.4 0.5 1 220 . 57 GLU C C 179.9 0.5 1 221 . 58 MET HA H 4.27 0.05 1 222 . 58 MET CA C 56.2 0.5 1 223 . 58 MET CB C 30.3 0.5 1 224 . 58 MET C C 179.4 0.5 1 225 . 59 LYS HA H 4.12 0.05 1 226 . 59 LYS CA C 60.5 0.5 1 227 . 59 LYS CB C 32.0 0.5 1 228 . 59 LYS C C 180.3 0.5 1 229 . 60 ASP HA H 4.65 0.05 1 230 . 60 ASP CA C 57.5 0.5 1 231 . 60 ASP CB C 41.0 0.5 1 232 . 60 ASP C C 178.3 0.5 1 233 . 61 PHE HA H 4.44 0.05 1 234 . 61 PHE CA C 61.5 0.5 1 235 . 61 PHE CB C 39.0 0.5 1 236 . 61 PHE C C 178.5 0.5 1 237 . 62 ARG HA H 4.06 0.05 1 238 . 62 ARG CA C 61.1 0.5 1 239 . 62 ARG CB C 30.4 0.5 1 240 . 62 ARG C C 176.8 0.5 1 241 . 63 HIS HA H 4.72 0.05 1 242 . 63 HIS CA C 58.4 0.5 1 243 . 63 HIS CB C 28.0 0.5 1 244 . 63 HIS C C 177.2 0.5 1 245 . 64 GLY HA2 H 3.62 0.05 2 246 . 64 GLY HA3 H 3.29 0.05 2 247 . 64 GLY CA C 47.0 0.5 1 248 . 64 GLY C C 176.7 0.5 1 249 . 65 PHE HA H 4.21 0.05 1 250 . 65 PHE CA C 62.4 0.5 1 251 . 65 PHE CB C 39.2 0.5 1 252 . 65 PHE C C 176.9 0.5 1 253 . 66 ASP HA H 4.51 0.05 1 254 . 66 ASP CA C 57.9 0.5 1 255 . 66 ASP CB C 39.8 0.5 1 256 . 66 ASP C C 179.9 0.5 1 257 . 67 ILE HA H 3.70 0.05 1 258 . 67 ILE CA C 63.5 0.5 1 259 . 67 ILE CB C 36.7 0.5 1 260 . 67 ILE C C 179 0.5 1 261 . 68 LEU HA H 4.27 0.05 1 262 . 68 LEU CA C 58.4 0.5 1 263 . 68 LEU CB C 42.4 0.5 1 264 . 68 LEU C C 178.6 0.5 1 265 . 69 VAL HA H 3.49 0.05 1 266 . 69 VAL CA C 68.0 0.5 1 267 . 69 VAL CB C 31.4 0.5 1 268 . 69 VAL C C 177.4 0.5 1 269 . 70 GLY HA2 H 3.99 0.05 1 270 . 70 GLY HA3 H 3.99 0.05 1 271 . 70 GLY CA C 47.8 0.5 1 272 . 70 GLY C C 176.5 0.5 1 273 . 71 GLN HA H 4.24 0.05 1 274 . 71 GLN CA C 59.2 0.5 1 275 . 71 GLN CB C 29.1 0.5 1 276 . 71 GLN C C 180.4 0.5 1 277 . 72 ILE HA H 3.57 0.05 1 278 . 72 ILE CA C 65.7 0.5 1 279 . 72 ILE CB C 37.9 0.5 1 280 . 72 ILE C C 177.5 0.5 1 281 . 73 ASP HA H 4.66 0.05 1 282 . 73 ASP CA C 59.9 0.5 1 283 . 73 ASP CB C 39.2 0.5 1 284 . 73 ASP C C 179.0 0.5 1 285 . 74 ASP HA H 4.54 0.05 1 286 . 74 ASP CA C 57.6 0.5 1 287 . 74 ASP CB C 39.9 0.5 1 288 . 74 ASP C C 178.8 0.5 1 289 . 75 ALA HA H 4.14 0.05 1 290 . 75 ALA CA C 55.2 0.5 1 291 . 75 ALA CB C 17.8 0.5 1 292 . 75 ALA C C 179.1 0.5 1 293 . 76 LEU HA H 3.89 0.05 1 294 . 76 LEU CA C 57.7 0.5 1 295 . 76 LEU CB C 42.1 0.5 1 296 . 76 LEU C C 178.6 0.5 1 297 . 77 LYS HA H 4.10 0.05 1 298 . 77 LYS CA C 60.0 0.5 1 299 . 77 LYS CB C 32.1 0.5 1 300 . 77 LYS C C 179.2 0.5 1 301 . 78 LEU HA H 4.16 0.05 1 302 . 78 LEU CA C 58.0 0.5 1 303 . 78 LEU CB C 41.5 0.5 1 304 . 78 LEU C C 179.4 0.5 1 305 . 79 ALA HA H 3.74 0.05 1 306 . 79 ALA CA C 55.6 0.5 1 307 . 79 ALA CB C 17.1 0.5 1 308 . 79 ALA C C 180.9 0.5 1 309 . 80 ASN HA H 4.53 0.05 1 310 . 80 ASN CA C 55.8 0.5 1 311 . 80 ASN CB C 38.2 0.5 1 312 . 80 ASN C C 177.0 0.5 1 313 . 81 GLU HA H 4.49 0.05 1 314 . 81 GLU CA C 56.3 0.5 1 315 . 81 GLU CB C 29.7 0.5 1 316 . 81 GLU C C 176.4 0.5 1 317 . 82 GLY HA2 H 4.35 0.05 2 318 . 82 GLY HA3 H 3.61 0.05 2 319 . 82 GLY CA C 45.4 0.5 1 320 . 82 GLY C C 174.7 0.5 1 321 . 83 LYS HA H 4.56 0.05 1 322 . 83 LYS CA C 54.5 0.5 1 323 . 83 LYS CB C 30.4 0.5 1 324 . 83 LYS C C 175.8 0.5 1 325 . 84 VAL HA H 3.29 0.05 1 326 . 84 VAL CA C 67.7 0.5 1 327 . 84 VAL CB C 31.7 0.5 1 328 . 84 VAL C C 176.0 0.5 1 329 . 85 LYS HA H 4.52 0.05 1 330 . 85 LYS CA C 58.9 0.5 1 331 . 85 LYS CB C 31.2 0.5 1 332 . 85 LYS C C 180.7 0.5 1 333 . 86 GLU HA H 4.11 0.05 1 334 . 86 GLU CA C 60.3 0.5 1 335 . 86 GLU CB C 28.5 0.5 1 336 . 86 GLU C C 179.8 0.5 1 337 . 87 ALA HA H 4.13 0.05 1 338 . 87 ALA CA C 55.4 0.5 1 339 . 87 ALA CB C 18.4 0.5 1 340 . 87 ALA C C 179.4 0.5 1 341 . 88 GLN HA H 3.79 0.05 1 342 . 88 GLN CA C 57.8 0.5 1 343 . 88 GLN CB C 28.7 0.5 1 344 . 88 GLN C C 179.1 0.5 1 345 . 89 ALA HA H 4.24 0.05 1 346 . 89 ALA CA C 55.5 0.5 1 347 . 89 ALA CB C 17.5 0.5 1 348 . 89 ALA C C 180.8 0.5 1 349 . 90 ALA HA H 4.21 0.05 1 350 . 90 ALA CA C 54.9 0.5 1 351 . 90 ALA CB C 17.5 0.5 1 352 . 90 ALA C C 181.0 0.5 1 353 . 91 ALA HA H 4.01 0.05 1 354 . 91 ALA CA C 54.4 0.5 1 355 . 91 ALA CB C 18.0 0.5 1 356 . 91 ALA C C 178.4 0.5 1 357 . 92 GLU HA H 4.15 0.05 1 358 . 92 GLU CA C 58.3 0.5 1 359 . 92 GLU CB C 28.6 0.5 1 360 . 92 GLU C C 179.2 0.5 1 361 . 93 GLN HA H 4.26 0.05 1 362 . 93 GLN CA C 57.1 0.5 1 363 . 93 GLN CB C 28.3 0.5 1 364 . 93 GLN C C 177.7 0.5 1 365 . 94 LEU HA H 4.17 0.05 1 366 . 94 LEU CA C 56.9 0.5 1 367 . 94 LEU CB C 41.2 0.5 1 368 . 95 LYS HA H 4.01 0.05 1 369 . 95 LYS CA C 58.8 0.5 1 370 . 95 LYS CB C 32.5 0.5 1 371 . 95 LYS C C 177.9 0.5 1 372 . 96 THR HA H 4.23 0.05 1 373 . 96 THR CA C 63.4 0.5 1 374 . 96 THR CB C 68.8 0.5 1 375 . 97 THR HA H 4.13 0.05 1 376 . 97 THR CA C 63.8 0.5 1 377 . 97 THR CB C 68.8 0.5 1 378 . 97 THR C C 175.3 0.5 1 379 . 98 ARG HA H 4.13 0.05 1 380 . 98 ARG CA C 58.0 0.5 1 381 . 98 ARG CB C 29.7 0.5 1 382 . 98 ARG C C 177.6 0.5 1 383 . 99 ASN HA H 4.59 0.05 1 384 . 99 ASN CA C 54.7 0.5 1 385 . 99 ASN CB C 38.2 0.5 1 386 . 99 ASN C C 176.5 0.5 1 387 . 100 ALA HA H 4.15 0.05 1 388 . 100 ALA CA C 54.2 0.5 1 389 . 100 ALA CB C 18.0 0.5 1 390 . 100 ALA C C 179.2 0.5 1 391 . 101 TYR HA H 4.40 0.05 1 392 . 101 TYR CA C 59.9 0.5 1 393 . 101 TYR CB C 38.1 0.5 1 394 . 101 TYR C C 176.6 0.5 1 395 . 102 HIS HA H 4.57 0.05 1 396 . 102 HIS CA C 56.7 0.5 1 397 . 102 HIS CB C 29.3 0.5 1 398 . 102 HIS C C 175.5 0.5 1 399 . 103 GLN HA H 4.15 0.05 1 400 . 103 GLN CA C 56.9 0.5 1 401 . 103 GLN CB C 28.1 0.5 1 402 . 103 GLN C C 176.4 0.5 1 403 . 104 LYS HA H 4.09 0.05 1 404 . 104 LYS CA C 57.0 0.5 1 405 . 104 LYS CB C 40.8 0.5 1 406 . 104 LYS C C 176.8 0.5 1 407 . 105 TYR HA H 4.70 0.05 1 408 . 105 TYR C C 174.3 0.5 1 409 . 106 ARG HA H 4.17 0.05 1 410 . 106 ARG CA C 57.3 0.5 1 411 . 106 ARG CB C 30.9 0.5 1 stop_ save_