data_4426 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Holo-biotinyl Domain from Acetyl Coenzyme A Carboxylase of Escherichia coli Determined by Triple-Resonance NMR Spectroscopy ; _BMRB_accession_number 4426 _BMRB_flat_file_name bmr4426.str _Entry_type original _Submission_date 1999-09-29 _Accession_date 1999-09-30 _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 Roberts E. L. . 2 Shu N. . . 3 Howard M. J. . 4 Broadhurst R. W. . 5 Chapman-smith A. . . 6 Wallace J. C. . 7 Morris T. . . 8 Cronan J. E. . 9 Perham R. N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 441 "13C chemical shifts" 269 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-06-12 original BMRB . stop_ _Original_release_date 1999-09-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of Apo- and Holo-biotinyl Domain from Acetyl Coenzyme A Carboxylase of Escherichia coli Determined by Triple-Resonance NMR Spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99230195 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Roberts E. L. . 2 Shu N. . . 3 Howard M. J. . 4 Broadhurst R. W. . 5 Chapman-smith A. . . 6 Wallace J. C. . 7 Morris T. . . 8 Cronan J. E. . 9 Perham R. N. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 38 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5045 _Page_last 5053 _Year 1999 _Details . loop_ _Keyword 'acetyl coa carboxylase' biotin 'biotinyl domain' 'nmr spectroscopy' 'protein structure' 'swinging arm' stop_ save_ ################################## # Molecular system description # ################################## save_system_acc _Saveframe_category molecular_system _Mol_system_name 'ACETYL-COA CARBOXYLASE' _Abbreviation_common acc _Enzyme_commission_number 6.4.1.2 loop_ _Mol_system_component_name _Mol_label 'acc biotinyl domain' $acc btn $BTN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_acc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'ACETYL-COA CARBOXYLASE' _Name_variant none _Abbreviation_common acc _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; AAEISGHIVRSPMVGTFYRT PSPDAKAFIEVGQKVNVGDT LCIVEAMKMMNQIEADKSGT VKAILVESGQPVEFDEPLVV IE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 75 ALA 2 76 ALA 3 77 GLU 4 78 ILE 5 79 SER 6 80 GLY 7 81 HIS 8 82 ILE 9 83 VAL 10 84 ARG 11 85 SER 12 86 PRO 13 87 MET 14 88 VAL 15 89 GLY 16 90 THR 17 91 PHE 18 92 TYR 19 93 ARG 20 94 THR 21 95 PRO 22 96 SER 23 97 PRO 24 98 ASP 25 99 ALA 26 100 LYS 27 101 ALA 28 102 PHE 29 103 ILE 30 104 GLU 31 105 VAL 32 106 GLY 33 107 GLN 34 108 LYS 35 109 VAL 36 110 ASN 37 111 VAL 38 112 GLY 39 113 ASP 40 114 THR 41 115 LEU 42 116 CYS 43 117 ILE 44 118 VAL 45 119 GLU 46 120 ALA 47 121 MET 48 122 LYS 49 123 MET 50 124 MET 51 125 ASN 52 126 GLN 53 127 ILE 54 128 GLU 55 129 ALA 56 130 ASP 57 131 LYS 58 132 SER 59 133 GLY 60 134 THR 61 135 VAL 62 136 LYS 63 137 ALA 64 138 ILE 65 139 LEU 66 140 VAL 67 141 GLU 68 142 SER 69 143 GLY 70 144 GLN 71 145 PRO 72 146 VAL 73 147 GLU 74 148 PHE 75 149 ASP 76 150 GLU 77 151 PRO 78 152 LEU 79 153 VAL 80 154 VAL 81 155 ILE 82 156 GLU 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 BMRB 4425 'ACETYL-COA CARBOXYLASE' 100.00 82 100.00 100.00 4.24e-40 PDB 1A6X ; Structure Of The Apo-Biotin Carboxyl Carrier Protein (Apo- Bccp87) Of Escherichia Coli Acetyl-Coa Carboxylase, Nmr, 49 Structures ; 100.00 87 100.00 100.00 3.62e-40 PDB 1BDO 'Structure Of The Biotinyl Domain Of Acetyl-Coenzyme A Carboxylase Determined By Mad Phasing' 97.56 80 100.00 100.00 4.97e-39 PDB 2BDO ; Solution Structure Of Holo-Biotinyl Domain From Acetyl Coenzyme A Carboxylase Of Escherichia Coli Determined By Triple-Resonance Nmr Spectroscopy ; 97.56 80 100.00 100.00 4.97e-39 PDB 3BDO ; Solution Structure Of Apo-Biotinyl Domain From Acetyl Coenzyme A Carboxylase Of Escherichia Coli Determined By Triple-Resonance Nmr Spectroscopy ; 98.78 82 100.00 100.00 1.41e-39 DBJ BAB37550 'acetylCoA carboxylase BCCP subunit [Escherichia coli O157:H7 str. Sakai]' 100.00 156 100.00 100.00 7.93e-41 DBJ BAE77296 'acetyl CoA carboxylase, BCCP subunit [Escherichia coli W3110]' 100.00 156 100.00 100.00 7.93e-41 EMBL CAA32933 'unnamed protein product [Escherichia coli]' 100.00 156 100.00 100.00 7.93e-41 EMBL CAD07894 'biotin carboxyl carrier protein [Salmonella enterica subsp. enterica serovar Typhi]' 100.00 156 98.78 100.00 2.10e-40 GenBank AAA23408 'biotin carboxyl carrier protein' 100.00 156 100.00 100.00 7.93e-41 GenBank AAA23744 'biotin carboxyl carrier protein (fabE)' 100.00 156 100.00 100.00 7.93e-41 GenBank AAA23745 'biotin carboxyl carrier protein' 100.00 156 100.00 100.00 7.93e-41 GenBank AAA58058 'biotin carboxyl carrier protein [Escherichia coli]' 100.00 156 100.00 100.00 7.93e-41 GenBank AAC76287 'acetyl CoA carboxylase, BCCP subunit [Escherichia coli str. K-12 substr. MG1655]' 100.00 156 100.00 100.00 7.93e-41 PIR AH0912 'biotin carboxyl carrier protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)' 100.00 156 98.78 100.00 2.10e-40 REF AP_003795 'acetyl CoA carboxylase, BCCP subunit [Escherichia coli W3110]' 100.00 156 100.00 100.00 7.93e-41 REF NP_289823 'acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Escherichia coli O157:H7 EDL933]' 100.00 156 100.00 100.00 7.93e-41 REF NP_312154 'acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Escherichia coli O157:H7 str. Sakai]' 100.00 156 100.00 100.00 7.93e-41 REF NP_417721 'acetyl CoA carboxylase, BCCP subunit [Escherichia coli str. K-12 substr. MG1655]' 100.00 156 100.00 100.00 7.93e-41 REF NP_457755 'acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Salmonella enterica subsp. enterica serovar Typhi str. CT18]' 100.00 156 98.78 100.00 2.10e-40 SWISS-PROT P0ABD8 'Biotin carboxyl carrier protein of acetyl-CoA carboxylase (BCCP)' 100.00 156 100.00 100.00 7.93e-41 SWISS-PROT P0ABD9 'Biotin carboxyl carrier protein of acetyl-CoA carboxylase (BCCP)' 100.00 156 100.00 100.00 7.93e-41 SWISS-PROT P0ABE0 'Biotin carboxyl carrier protein of acetyl-CoA carboxylase (BCCP)' 100.00 156 100.00 100.00 7.93e-41 SWISS-PROT P0ABE1 'Biotin carboxyl carrier protein of acetyl-CoA carboxylase (BCCP)' 100.00 156 100.00 100.00 7.93e-41 stop_ save_ ############# # Ligands # ############# save_BTN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common BIOTIN _BMRB_code BTN _PDB_code BTN _Molecular_mass 244.311 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C11 C11 C . 0 . ? O11 O11 O . 0 . ? O12 O12 O . 0 . ? C10 C10 C . 0 . ? C9 C9 C . 0 . ? C8 C8 C . 0 . ? C7 C7 C . 0 . ? C2 C2 C . 0 . ? S1 S1 S . 0 . ? C6 C6 C . 0 . ? C5 C5 C . 0 . ? N1 N1 N . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? N2 N2 N . 0 . ? C4 C4 C . 0 . ? HO2 HO2 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H2 H2 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H5 H5 H . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? H4 H4 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 C11 O11 ? ? SING C11 O12 ? ? SING C11 C10 ? ? SING O12 HO2 ? ? SING C10 C9 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C9 C8 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C8 C7 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C7 C2 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C2 S1 ? ? SING C2 C4 ? ? SING C2 H2 ? ? SING S1 C6 ? ? SING C6 C5 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C5 N1 ? ? SING C5 C4 ? ? SING C5 H5 ? ? SING N1 C3 ? ? SING N1 HN1 ? ? DOUB C3 O3 ? ? SING C3 N2 ? ? SING N2 C4 ? ? SING N2 HN2 ? ? SING C4 H4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Plasmid $acc 'E. coli' 562 Eubacteria . Escherichia coli BL21(DE3) PTM53 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 $acc 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $system_acc 3.0 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_two _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_one save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_one save_ save_15N-1H-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-1H-HSQC _Sample_label $sample_one save_ save_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_one save_ save_HNHB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label $sample_one save_ save_15N-NOESY-HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY-HMQC _Sample_label $sample_one save_ save_15N-TOCSY-HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-TOCSY-HMQC _Sample_label $sample_one save_ save_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_one save_ save_13C-NOESY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-NOESY-HSQC _Sample_label $sample_one save_ save_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 6.8 0.2 na pressure 1 . atm temperature 303 1 K 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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label DQF-COSY NOESY 15N-1H-HSQC HNHA HNHB 15N-NOESY-HMQC 15N-TOCSY-HMQC HNCACB 13C-NOESY-HSQC HCCH-TOCSY stop_ loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'acc biotinyl domain' _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 H H 8.282 0.01 1 2 . 1 ALA HA H 4.336 0.01 1 3 . 1 ALA HB H 1.454 0.01 1 4 . 1 ALA CA C 52.747 0.15 1 5 . 1 ALA CB C 19.311 0.15 1 6 . 1 ALA N N 122.795 0.2 1 7 . 2 ALA H H 8.211 0.01 1 8 . 2 ALA HA H 4.301 0.01 1 9 . 2 ALA HB H 1.435 0.01 1 10 . 2 ALA CA C 52.848 0.15 1 11 . 2 ALA CB C 19.496 0.15 1 12 . 2 ALA N N 121.975 0.2 1 13 . 3 GLU H H 8.298 0.01 1 14 . 3 GLU HA H 4.368 0.01 1 15 . 3 GLU CA C 56.416 0.15 1 16 . 3 GLU N N 118.968 0.2 1 17 . 4 ILE H H 8.066 0.01 1 18 . 4 ILE HA H 4.226 0.01 1 19 . 4 ILE HB H 1.894 0.01 1 20 . 4 ILE HG12 H 1.538 0.01 2 21 . 4 ILE HG13 H 1.192 0.01 2 22 . 4 ILE HG2 H 0.911 0.01 1 23 . 4 ILE HD1 H 0.868 0.01 1 24 . 4 ILE CA C 61.461 0.15 1 25 . 4 ILE CB C 39.109 0.15 1 26 . 4 ILE CG1 C 27.466 0.15 1 27 . 4 ILE CG2 C 17.884 0.15 1 28 . 4 ILE CD1 C 13.403 0.15 1 29 . 4 ILE N N 121.217 0.2 1 30 . 5 SER H H 8.294 0.01 1 31 . 5 SER HA H 4.577 0.01 1 32 . 5 SER HB2 H 3.917 0.01 1 33 . 5 SER HB3 H 3.917 0.01 1 34 . 5 SER CA C 58.284 0.15 1 35 . 5 SER CB C 64.256 0.15 1 36 . 5 SER N N 119.332 0.2 1 37 . 6 GLY H H 8.111 0.01 1 38 . 6 GLY HA2 H 4.071 0.01 2 39 . 6 GLY HA3 H 4.005 0.01 2 40 . 6 GLY CA C 44.492 0.15 1 41 . 6 GLY N N 108.669 0.2 1 42 . 7 HIS H H 8.845 0.01 1 43 . 7 HIS HA H 4.860 0.01 1 44 . 7 HIS HB2 H 3.490 0.01 2 45 . 7 HIS HB3 H 3.176 0.01 2 46 . 7 HIS HD2 H 6.695 0.01 1 47 . 7 HIS HE1 H 8.644 0.01 1 48 . 7 HIS CA C 55.513 0.15 1 49 . 7 HIS CB C 29.326 0.15 1 50 . 7 HIS CD2 C 119.155 0.15 1 51 . 7 HIS CE1 C 137.527 0.15 1 52 . 7 HIS N N 119.071 0.2 1 53 . 8 ILE H H 8.517 0.01 1 54 . 8 ILE HA H 4.450 0.01 1 55 . 8 ILE HB H 1.690 0.01 1 56 . 8 ILE HG12 H 1.629 0.01 2 57 . 8 ILE HG13 H 0.941 0.01 2 58 . 8 ILE HG2 H 0.660 0.01 1 59 . 8 ILE HD1 H 0.799 0.01 1 60 . 8 ILE CA C 60.823 0.15 1 61 . 8 ILE CB C 39.367 0.15 1 62 . 8 ILE CG1 C 28.409 0.15 1 63 . 8 ILE CG2 C 18.701 0.15 1 64 . 8 ILE CD1 C 13.413 0.15 1 65 . 8 ILE N N 127.561 0.2 1 66 . 9 VAL H H 9.014 0.01 1 67 . 9 VAL HA H 4.108 0.01 1 68 . 9 VAL HB H 1.953 0.01 1 69 . 9 VAL HG1 H 1.038 0.01 2 70 . 9 VAL CA C 62.465 0.15 1 71 . 9 VAL CB C 32.768 0.15 1 72 . 9 VAL CG1 C 20.921 0.15 2 73 . 9 VAL CG2 C 20.656 0.15 2 74 . 9 VAL N N 128.028 0.2 1 75 . 10 ARG H H 8.861 0.01 1 76 . 10 ARG HA H 4.827 0.01 1 77 . 10 ARG HB2 H 1.414 0.01 2 78 . 10 ARG HB3 H 1.131 0.01 2 79 . 10 ARG HG2 H 1.408 0.01 2 80 . 10 ARG HG3 H 0.940 0.01 2 81 . 10 ARG HD2 H 3.021 0.01 2 82 . 10 ARG HD3 H 2.956 0.01 2 83 . 10 ARG CA C 54.226 0.15 1 84 . 10 ARG CB C 33.129 0.15 1 85 . 10 ARG CG C 29.915 0.15 1 86 . 10 ARG CD C 42.957 0.15 1 87 . 10 ARG N N 128.205 0.2 1 88 . 11 SER H H 8.496 0.01 1 89 . 11 SER HA H 4.537 0.01 1 90 . 11 SER HB2 H 4.543 0.01 2 91 . 11 SER HB3 H 3.854 0.01 2 92 . 11 SER CA C 56.336 0.15 1 93 . 11 SER CB C 64.786 0.15 1 94 . 11 SER N N 112.613 0.2 1 95 . 12 PRO HA H 4.885 0.01 1 96 . 12 PRO HB2 H 2.385 0.01 2 97 . 12 PRO HB3 H 2.313 0.01 2 98 . 12 PRO HG2 H 2.265 0.01 2 99 . 12 PRO HG3 H 1.878 0.01 2 100 . 12 PRO HD2 H 4.131 0.01 2 101 . 12 PRO HD3 H 3.821 0.01 2 102 . 12 PRO CA C 63.555 0.15 1 103 . 12 PRO CB C 32.139 0.15 1 104 . 12 PRO CG C 26.673 0.15 1 105 . 12 PRO CD C 50.896 0.15 1 106 . 13 MET H H 7.869 0.01 1 107 . 13 MET HA H 4.995 0.01 1 108 . 13 MET HB2 H 2.279 0.01 2 109 . 13 MET HB3 H 2.112 0.01 2 110 . 13 MET HG2 H 2.277 0.01 2 111 . 13 MET HG3 H 2.145 0.01 2 112 . 13 MET CA C 55.462 0.15 1 113 . 13 MET CB C 34.818 0.15 1 114 . 13 MET CG C 30.346 0.15 1 115 . 13 MET N N 114.391 0.2 1 116 . 14 VAL H H 8.144 0.01 1 117 . 14 VAL HA H 4.403 0.01 1 118 . 14 VAL HB H 2.051 0.01 1 119 . 14 VAL HG1 H 1.252 0.01 2 120 . 14 VAL CA C 61.890 0.15 1 121 . 14 VAL CB C 32.942 0.15 1 122 . 14 VAL CG1 C 23.088 0.15 2 123 . 14 VAL CG2 C 21.478 0.15 2 124 . 14 VAL N N 120.561 0.2 1 125 . 15 GLY H H 7.958 0.01 1 126 . 15 GLY HA2 H 4.210 0.01 1 127 . 15 GLY HA3 H 4.210 0.01 1 128 . 15 GLY CA C 46.394 0.15 1 129 . 15 GLY N N 112.031 0.2 1 130 . 16 THR H H 9.441 0.01 1 131 . 16 THR HA H 4.758 0.01 1 132 . 16 THR HB H 4.151 0.01 1 133 . 16 THR HG2 H 0.826 0.01 1 134 . 16 THR CA C 63.159 0.15 1 135 . 16 THR CB C 70.326 0.15 1 136 . 16 THR CG2 C 21.532 0.15 1 137 . 16 THR N N 120.056 0.2 1 138 . 17 PHE H H 8.814 0.01 1 139 . 17 PHE HA H 4.996 0.01 1 140 . 17 PHE HB2 H 3.149 0.01 2 141 . 17 PHE HB3 H 3.010 0.01 2 142 . 17 PHE HD1 H 7.046 0.01 1 143 . 17 PHE HD2 H 7.046 0.01 1 144 . 17 PHE HE1 H 7.317 0.01 1 145 . 17 PHE HE2 H 7.317 0.01 1 146 . 17 PHE HZ H 6.878 0.01 1 147 . 17 PHE CA C 58.126 0.15 1 148 . 17 PHE CB C 42.291 0.15 1 149 . 17 PHE CD1 C 131.769 0.15 1 150 . 17 PHE CD2 C 131.769 0.15 1 151 . 17 PHE CE1 C 131.735 0.15 1 152 . 17 PHE CE2 C 131.735 0.15 1 153 . 17 PHE CZ C 127.276 0.15 1 154 . 17 PHE N N 129.130 0.2 1 155 . 18 TYR H H 9.065 0.01 1 156 . 18 TYR HA H 4.867 0.01 1 157 . 18 TYR HB2 H 3.144 0.01 2 158 . 18 TYR HB3 H 2.521 0.01 2 159 . 18 TYR HD1 H 7.060 0.01 1 160 . 18 TYR HD2 H 7.060 0.01 1 161 . 18 TYR HE1 H 6.812 0.01 1 162 . 18 TYR HE2 H 6.812 0.01 1 163 . 18 TYR CA C 58.399 0.15 1 164 . 18 TYR CB C 43.706 0.15 1 165 . 18 TYR CD1 C 133.247 0.15 1 166 . 18 TYR CD2 C 133.247 0.15 1 167 . 18 TYR CE1 C 117.787 0.15 1 168 . 18 TYR CE2 C 117.787 0.15 1 169 . 18 TYR N N 121.658 0.2 1 170 . 19 ARG H H 8.644 0.01 1 171 . 19 ARG HA H 4.286 0.01 1 172 . 19 ARG HB2 H 2.277 0.01 2 173 . 19 ARG HB3 H 2.123 0.01 2 174 . 19 ARG HG2 H 2.365 0.01 2 175 . 19 ARG HG3 H 1.821 0.01 2 176 . 19 ARG HD2 H 3.894 0.01 2 177 . 19 ARG HD3 H 3.497 0.01 2 178 . 19 ARG CA C 55.474 0.15 1 179 . 19 ARG CB C 31.751 0.15 1 180 . 19 ARG CG C 27.088 0.15 1 181 . 19 ARG CD C 41.903 0.15 1 182 . 19 ARG N N 117.266 0.2 1 183 . 20 THR H H 7.585 0.01 1 184 . 20 THR HA H 4.347 0.01 1 185 . 20 THR HB H 4.317 0.01 1 186 . 20 THR HG2 H 1.052 0.01 1 187 . 20 THR CA C 57.332 0.15 1 188 . 20 THR CB C 70.264 0.15 1 189 . 20 THR CG2 C 23.128 0.15 1 190 . 20 THR N N 107.175 0.2 1 191 . 21 PRO HA H 4.305 0.01 1 192 . 21 PRO HB2 H 2.305 0.01 2 193 . 21 PRO HB3 H 1.977 0.01 2 194 . 21 PRO HG2 H 1.772 0.01 2 195 . 21 PRO HG3 H 1.701 0.01 2 196 . 21 PRO HD2 H 3.468 0.01 2 197 . 21 PRO HD3 H 1.970 0.01 2 198 . 21 PRO CA C 63.785 0.15 1 199 . 21 PRO CB C 31.427 0.15 1 200 . 21 PRO CG C 26.563 0.15 1 201 . 21 PRO CD C 50.184 0.15 1 202 . 22 SER H H 7.140 0.01 1 203 . 22 SER HA H 4.756 0.01 1 204 . 22 SER HB2 H 3.980 0.01 2 205 . 22 SER HB3 H 3.858 0.01 2 206 . 22 SER CA C 56.692 0.15 1 207 . 22 SER CB C 62.579 0.15 1 208 . 22 SER N N 110.326 0.2 1 209 . 23 PRO HA H 4.334 0.01 1 210 . 23 PRO HB2 H 2.412 0.01 2 211 . 23 PRO HB3 H 1.880 0.01 2 212 . 23 PRO HG2 H 2.080 0.01 2 213 . 23 PRO HG3 H 1.970 0.01 2 214 . 23 PRO CA C 65.702 0.15 1 215 . 23 PRO CB C 32.145 0.15 1 216 . 23 PRO CG C 27.660 0.15 1 217 . 24 ASP H H 8.447 0.01 1 218 . 24 ASP HA H 4.656 0.01 1 219 . 24 ASP HB2 H 2.782 0.01 1 220 . 24 ASP HB3 H 2.782 0.01 1 221 . 24 ASP CA C 53.921 0.15 1 222 . 24 ASP CB C 40.437 0.15 1 223 . 24 ASP N N 114.169 0.2 1 224 . 25 ALA H H 7.276 0.01 1 225 . 25 ALA HA H 4.533 0.01 1 226 . 25 ALA HB H 1.361 0.01 1 227 . 25 ALA CA C 51.058 0.15 1 228 . 25 ALA CB C 22.778 0.15 1 229 . 25 ALA N N 122.335 0.2 1 230 . 26 LYS H H 7.999 0.01 1 231 . 26 LYS HA H 4.205 0.01 1 232 . 26 LYS HG2 H 1.574 0.01 1 233 . 26 LYS HG3 H 1.574 0.01 1 234 . 26 LYS HD2 H 1.759 0.01 1 235 . 26 LYS HD3 H 1.759 0.01 1 236 . 26 LYS HE2 H 3.097 0.01 1 237 . 26 LYS HE3 H 3.097 0.01 1 238 . 26 LYS CA C 56.102 0.15 1 239 . 26 LYS CG C 24.840 0.15 1 240 . 26 LYS CD C 29.264 0.15 1 241 . 26 LYS CE C 42.329 0.15 1 242 . 26 LYS N N 117.788 0.2 1 243 . 27 ALA H H 8.489 0.01 1 244 . 27 ALA HA H 4.020 0.01 1 245 . 27 ALA HB H 1.548 0.01 1 246 . 27 ALA CA C 52.620 0.15 1 247 . 27 ALA CB C 19.532 0.15 1 248 . 27 ALA N N 122.926 0.2 1 249 . 28 PHE H H 7.781 0.01 1 250 . 28 PHE HA H 4.255 0.01 1 251 . 28 PHE HB2 H 3.440 0.01 2 252 . 28 PHE HB3 H 2.697 0.01 2 253 . 28 PHE HD1 H 7.199 0.01 1 254 . 28 PHE HD2 H 7.199 0.01 1 255 . 28 PHE HE1 H 7.117 0.01 1 256 . 28 PHE HE2 H 7.117 0.01 1 257 . 28 PHE CA C 62.090 0.15 1 258 . 28 PHE CB C 40.589 0.15 1 259 . 28 PHE CD1 C 132.309 0.15 1 260 . 28 PHE CD2 C 132.309 0.15 1 261 . 28 PHE CE1 C 130.593 0.15 1 262 . 28 PHE CE2 C 130.593 0.15 1 263 . 28 PHE N N 116.770 0.2 1 264 . 29 ILE H H 7.725 0.01 1 265 . 29 ILE HA H 5.241 0.01 1 266 . 29 ILE HB H 1.780 0.01 1 267 . 29 ILE HG12 H 1.700 0.01 2 268 . 29 ILE HG13 H 1.594 0.01 2 269 . 29 ILE HG2 H 1.126 0.01 1 270 . 29 ILE HD1 H 1.008 0.01 1 271 . 29 ILE CA C 58.514 0.15 1 272 . 29 ILE CB C 44.563 0.15 1 273 . 29 ILE CG1 C 25.908 0.15 1 274 . 29 ILE CG2 C 20.117 0.15 1 275 . 29 ILE CD1 C 16.455 0.15 1 276 . 29 ILE N N 105.302 0.2 1 277 . 30 GLU H H 7.352 0.01 1 278 . 30 GLU HA H 4.603 0.01 1 279 . 30 GLU HB2 H 2.192 0.01 2 280 . 30 GLU HB3 H 1.761 0.01 2 281 . 30 GLU HG2 H 2.443 0.01 2 282 . 30 GLU HG3 H 2.371 0.01 2 283 . 30 GLU CA C 53.797 0.15 1 284 . 30 GLU CB C 33.385 0.15 1 285 . 30 GLU CG C 34.633 0.15 1 286 . 30 GLU N N 116.345 0.2 1 287 . 31 VAL H H 9.062 0.01 1 288 . 31 VAL HA H 3.459 0.01 1 289 . 31 VAL HB H 2.057 0.01 1 290 . 31 VAL HG1 H 1.082 0.01 2 291 . 31 VAL CA C 66.214 0.15 1 292 . 31 VAL CB C 31.566 0.15 1 293 . 31 VAL CG1 C 23.121 0.15 2 294 . 31 VAL CG2 C 21.707 0.15 2 295 . 31 VAL N N 121.436 0.2 1 296 . 32 GLY H H 9.331 0.01 1 297 . 32 GLY HA2 H 4.528 0.01 2 298 . 32 GLY HA3 H 3.623 0.01 2 299 . 32 GLY CA C 44.909 0.15 1 300 . 32 GLY N N 115.731 0.2 1 301 . 33 GLN H H 7.900 0.01 1 302 . 33 GLN HA H 4.455 0.01 1 303 . 33 GLN HB2 H 2.452 0.01 2 304 . 33 GLN HB3 H 2.135 0.01 2 305 . 33 GLN HG2 H 2.675 0.01 2 306 . 33 GLN HG3 H 2.497 0.01 2 307 . 33 GLN HE21 H 7.765 0.01 2 308 . 33 GLN HE22 H 7.109 0.01 2 309 . 33 GLN CA C 56.386 0.15 1 310 . 33 GLN CB C 31.554 0.15 1 311 . 33 GLN CG C 33.902 0.15 1 312 . 33 GLN N N 120.838 0.2 1 313 . 33 GLN NE2 N 111.785 0.2 1 314 . 34 LYS H H 8.756 0.01 1 315 . 34 LYS HA H 5.006 0.01 1 316 . 34 LYS HB2 H 1.882 0.01 2 317 . 34 LYS HB3 H 1.729 0.01 2 318 . 34 LYS HG2 H 1.565 0.01 2 319 . 34 LYS HG3 H 1.500 0.01 2 320 . 34 LYS HD2 H 1.729 0.01 1 321 . 34 LYS HD3 H 1.729 0.01 1 322 . 34 LYS HE2 H 3.048 0.01 1 323 . 34 LYS HE3 H 3.048 0.01 1 324 . 34 LYS CA C 56.390 0.15 1 325 . 34 LYS CB C 32.927 0.15 1 326 . 34 LYS CG C 25.351 0.15 1 327 . 34 LYS CD C 29.175 0.15 1 328 . 34 LYS CE C 42.443 0.15 1 329 . 34 LYS N N 124.620 0.2 1 330 . 35 VAL H H 9.255 0.01 1 331 . 35 VAL HA H 4.874 0.01 1 332 . 35 VAL HB H 2.202 0.01 1 333 . 35 VAL HG1 H 0.949 0.01 2 334 . 35 VAL CA C 59.165 0.15 1 335 . 35 VAL CB C 35.692 0.15 1 336 . 35 VAL CG1 C 22.612 0.15 2 337 . 35 VAL CG2 C 18.814 0.15 2 338 . 35 VAL N N 116.904 0.2 1 339 . 36 ASN H H 9.074 0.01 1 340 . 36 ASN HA H 5.098 0.01 1 341 . 36 ASN HB2 H 2.725 0.01 2 342 . 36 ASN HB3 H 2.659 0.01 2 343 . 36 ASN HD21 H 8.082 0.01 2 344 . 36 ASN HD22 H 6.984 0.01 2 345 . 36 ASN CA C 51.043 0.15 1 346 . 36 ASN CB C 41.802 0.15 1 347 . 36 ASN N N 121.915 0.2 1 348 . 36 ASN ND2 N 115.095 0.2 1 349 . 37 VAL H H 8.114 0.01 1 350 . 37 VAL HA H 3.199 0.01 1 351 . 37 VAL HB H 1.848 0.01 1 352 . 37 VAL HG1 H 0.923 0.01 2 353 . 37 VAL CA C 65.194 0.15 1 354 . 37 VAL CB C 31.470 0.15 1 355 . 37 VAL CG1 C 21.036 0.15 1 356 . 37 VAL CG2 C 22.400 0.15 1 357 . 37 VAL N N 119.536 0.2 1 358 . 38 GLY H H 8.965 0.01 1 359 . 38 GLY HA2 H 4.513 0.01 2 360 . 38 GLY HA3 H 3.696 0.01 2 361 . 38 GLY CA C 44.743 0.15 1 362 . 38 GLY N N 115.487 0.2 1 363 . 39 ASP H H 8.206 0.01 1 364 . 39 ASP HA H 4.656 0.01 1 365 . 39 ASP HB2 H 2.806 0.01 2 366 . 39 ASP HB3 H 2.693 0.01 2 367 . 39 ASP CA C 55.057 0.15 1 368 . 39 ASP CB C 40.828 0.15 1 369 . 39 ASP N N 121.614 0.2 1 370 . 40 THR H H 8.811 0.01 1 371 . 40 THR HA H 3.908 0.01 1 372 . 40 THR HB H 3.548 0.01 1 373 . 40 THR HG2 H 0.093 0.01 1 374 . 40 THR CA C 65.302 0.15 1 375 . 40 THR CB C 69.029 0.15 1 376 . 40 THR CG2 C 22.199 0.15 1 377 . 40 THR N N 119.803 0.2 1 378 . 41 LEU H H 9.232 0.01 1 379 . 41 LEU HA H 4.504 0.01 1 380 . 41 LEU HB2 H 1.835 0.01 2 381 . 41 LEU HG H 2.010 0.01 1 382 . 41 LEU HD1 H 0.920 0.01 2 383 . 41 LEU HD2 H 0.854 0.01 2 384 . 41 LEU CA C 55.245 0.15 1 385 . 41 LEU CB C 45.052 0.15 1 386 . 41 LEU CG C 26.837 0.15 1 387 . 41 LEU CD1 C 23.696 0.15 2 388 . 41 LEU CD2 C 27.117 0.15 2 389 . 41 LEU N N 121.918 0.2 1 390 . 42 CYS H H 7.426 0.01 1 391 . 42 CYS HA H 4.636 0.01 1 392 . 42 CYS HB2 H 3.210 0.01 2 393 . 42 CYS HB3 H 2.607 0.01 2 394 . 42 CYS CA C 56.185 0.15 1 395 . 42 CYS CB C 29.582 0.15 1 396 . 42 CYS N N 107.966 0.2 1 397 . 43 ILE H H 8.544 0.01 1 398 . 43 ILE HA H 5.130 0.01 1 399 . 43 ILE HB H 1.624 0.01 1 400 . 43 ILE HG12 H 1.630 0.01 2 401 . 43 ILE HG13 H 1.040 0.01 2 402 . 43 ILE HG2 H 0.946 0.01 1 403 . 43 ILE HD1 H 1.093 0.01 1 404 . 43 ILE CA C 58.994 0.15 1 405 . 43 ILE CB C 43.908 0.15 1 406 . 43 ILE CG1 C 29.528 0.15 1 407 . 43 ILE CG2 C 18.196 0.15 1 408 . 43 ILE CD1 C 14.775 0.15 1 409 . 43 ILE N N 118.339 0.2 1 410 . 44 VAL H H 8.782 0.01 1 411 . 44 VAL HA H 4.795 0.01 1 412 . 44 VAL HB H 1.944 0.01 1 413 . 44 VAL HG1 H 1.064 0.01 2 414 . 44 VAL CA C 62.659 0.15 1 415 . 44 VAL CB C 34.030 0.15 1 416 . 44 VAL CG1 C 21.952 0.15 2 417 . 44 VAL CG2 C 21.468 0.15 2 418 . 44 VAL N N 124.073 0.2 1 419 . 45 GLU H H 9.885 0.01 1 420 . 45 GLU HA H 5.336 0.01 1 421 . 45 GLU HB2 H 2.510 0.01 2 422 . 45 GLU HB3 H 2.068 0.01 2 423 . 45 GLU CA C 54.846 0.15 1 424 . 45 GLU CB C 31.490 0.15 1 425 . 45 GLU N N 131.441 0.2 1 426 . 46 ALA H H 8.658 0.01 1 427 . 46 ALA HA H 4.854 0.01 1 428 . 46 ALA HB H 1.582 0.01 1 429 . 46 ALA CA C 52.531 0.15 1 430 . 46 ALA CB C 21.798 0.15 1 431 . 46 ALA N N 129.448 0.2 1 432 . 47 MET H H 9.581 0.01 1 433 . 47 MET HA H 4.164 0.01 1 434 . 47 MET HB2 H 2.716 0.01 2 435 . 47 MET HB3 H 2.638 0.01 2 436 . 47 MET CA C 56.915 0.15 1 437 . 47 MET CB C 32.899 0.15 1 438 . 47 MET N N 123.765 0.2 1 439 . 48 LYS H H 9.262 0.01 1 440 . 48 LYS HA H 3.845 0.01 1 441 . 48 LYS HB2 H 2.217 0.01 2 442 . 48 LYS HB3 H 2.032 0.01 2 443 . 48 LYS HG2 H 1.299 0.01 2 444 . 48 LYS HD2 H 1.521 0.01 2 445 . 48 LYS HD3 H 1.346 0.01 2 446 . 48 LYS HE2 H 3.138 0.01 1 447 . 48 LYS HE3 H 3.138 0.01 1 448 . 48 LYS HZ H 8.064 0.01 1 449 . 48 LYS CA C 56.612 0.15 1 450 . 48 LYS CB C 29.178 0.15 1 451 . 48 LYS CG C 24.581 0.15 1 452 . 48 LYS CD C 30.099 0.15 1 453 . 48 LYS CE C 42.614 0.15 1 454 . 48 LYS N N 110.260 0.2 1 455 . 48 LYS NZ N 131.04 0.2 1 456 . 49 MET H H 8.225 0.01 1 457 . 49 MET HA H 4.741 0.01 1 458 . 49 MET HB2 H 2.330 0.01 2 459 . 49 MET HB3 H 2.219 0.01 2 460 . 49 MET HG2 H 2.654 0.01 1 461 . 49 MET HG3 H 2.654 0.01 1 462 . 49 MET HE H 2.031 0.01 1 463 . 49 MET CA C 54.761 0.15 1 464 . 49 MET CB C 33.058 0.15 1 465 . 49 MET CG C 32.431 0.15 1 466 . 49 MET CE C 17.379 0.15 1 467 . 49 MET N N 119.398 0.2 1 468 . 50 MET H H 8.856 0.01 1 469 . 50 MET HA H 4.421 0.01 1 470 . 50 MET HB2 H 2.348 0.01 2 471 . 50 MET HB3 H 1.721 0.01 2 472 . 50 MET HG2 H 2.822 0.01 2 473 . 50 MET HG3 H 2.471 0.01 2 474 . 50 MET HE H 2.050 0.01 1 475 . 50 MET CA C 54.052 0.15 1 476 . 50 MET CB C 31.522 0.15 1 477 . 50 MET CG C 32.639 0.15 1 478 . 50 MET CE C 18.684 0.15 1 479 . 50 MET N N 122.866 0.2 1 480 . 51 ASN H H 7.943 0.01 1 481 . 51 ASN HA H 4.791 0.01 1 482 . 51 ASN HB2 H 3.281 0.01 2 483 . 51 ASN HB3 H 2.591 0.01 2 484 . 51 ASN HD21 H 7.281 0.01 2 485 . 51 ASN HD22 H 7.094 0.01 2 486 . 51 ASN CA C 53.722 0.15 1 487 . 51 ASN CB C 39.833 0.15 1 488 . 51 ASN N N 122.062 0.2 1 489 . 51 ASN ND2 N 113.815 0.2 1 490 . 52 GLN H H 9.018 0.01 1 491 . 52 GLN HA H 4.363 0.01 1 492 . 52 GLN HB2 H 2.063 0.01 2 493 . 52 GLN HB3 H 1.940 0.01 2 494 . 52 GLN HG2 H 2.492 0.01 2 495 . 52 GLN HG3 H 2.048 0.01 2 496 . 52 GLN HE21 H 7.545 0.01 2 497 . 52 GLN HE22 H 6.925 0.01 2 498 . 52 GLN CA C 56.511 0.15 1 499 . 52 GLN CB C 28.882 0.15 1 500 . 52 GLN CG C 34.916 0.15 1 501 . 52 GLN N N 124.165 0.2 1 502 . 52 GLN NE2 N 110.785 0.2 1 503 . 53 ILE H H 8.343 0.01 1 504 . 53 ILE HA H 4.314 0.01 1 505 . 53 ILE HB H 2.304 0.01 1 506 . 53 ILE HG12 H 1.473 0.01 2 507 . 53 ILE HG13 H 1.116 0.01 2 508 . 53 ILE HG2 H 0.763 0.01 1 509 . 53 ILE HD1 H 0.675 0.01 1 510 . 53 ILE CA C 59.206 0.15 1 511 . 53 ILE CB C 35.917 0.15 1 512 . 53 ILE CG1 C 28.630 0.15 1 513 . 53 ILE CG2 C 17.668 0.15 1 514 . 53 ILE CD1 C 11.245 0.15 1 515 . 53 ILE N N 126.012 0.2 1 516 . 54 GLU H H 8.813 0.01 1 517 . 54 GLU HA H 5.055 0.01 1 518 . 54 GLU HB2 H 1.870 0.01 2 519 . 54 GLU HB3 H 1.640 0.01 2 520 . 54 GLU HG2 H 2.252 0.01 1 521 . 54 GLU HG3 H 2.252 0.01 1 522 . 54 GLU CA C 53.750 0.15 1 523 . 54 GLU CB C 31.367 0.15 1 524 . 54 GLU CG C 33.638 0.15 1 525 . 54 GLU N N 125.933 0.2 1 526 . 55 ALA H H 9.033 0.01 1 527 . 55 ALA HA H 4.038 0.01 1 528 . 55 ALA HB H 1.599 0.01 1 529 . 55 ALA CA C 53.932 0.15 1 530 . 55 ALA CB C 18.622 0.15 1 531 . 55 ALA N N 121.770 0.2 1 532 . 56 ASP H H 8.719 0.01 1 533 . 56 ASP HA H 4.714 0.01 1 534 . 56 ASP HB2 H 3.071 0.01 2 535 . 56 ASP HB3 H 2.800 0.01 2 536 . 56 ASP CA C 53.088 0.15 1 537 . 56 ASP CB C 39.726 0.15 1 538 . 56 ASP N N 121.461 0.2 1 539 . 57 LYS H H 7.335 0.01 1 540 . 57 LYS HA H 4.231 0.01 1 541 . 57 LYS HB2 H 1.181 0.01 1 542 . 57 LYS HB3 H 1.181 0.01 1 543 . 57 LYS HG2 H 1.270 0.01 2 544 . 57 LYS HG3 H 1.153 0.01 2 545 . 57 LYS HD2 H 1.239 0.01 1 546 . 57 LYS HD3 H 1.239 0.01 1 547 . 57 LYS HE2 H 2.923 0.01 1 548 . 57 LYS HE3 H 2.923 0.01 1 549 . 57 LYS CA C 55.205 0.15 1 550 . 57 LYS CB C 36.451 0.15 1 551 . 57 LYS CG C 24.401 0.15 1 552 . 57 LYS CD C 29.186 0.15 1 553 . 57 LYS CE C 42.296 0.15 1 554 . 57 LYS N N 119.554 0.2 1 555 . 58 SER H H 8.348 0.01 1 556 . 58 SER HA H 4.893 0.01 1 557 . 58 SER HB2 H 4.105 0.01 1 558 . 58 SER HB3 H 4.105 0.01 1 559 . 58 SER CA C 56.826 0.15 1 560 . 58 SER CB C 64.551 0.15 1 561 . 58 SER N N 116.683 0.2 1 562 . 59 GLY H H 8.395 0.01 1 563 . 59 GLY HA2 H 4.333 0.01 2 564 . 59 GLY HA3 H 3.991 0.01 2 565 . 59 GLY CA C 45.943 0.15 1 566 . 59 GLY N N 109.322 0.2 1 567 . 60 THR H H 9.183 0.01 1 568 . 60 THR HA H 4.969 0.01 1 569 . 60 THR HB H 3.967 0.01 1 570 . 60 THR HG2 H 1.091 0.01 1 571 . 60 THR CA C 62.068 0.15 1 572 . 60 THR CB C 70.747 0.15 1 573 . 60 THR CG2 C 21.677 0.15 1 574 . 60 THR N N 118.700 0.2 1 575 . 61 VAL H H 9.133 0.01 1 576 . 61 VAL HA H 4.000 0.01 1 577 . 61 VAL HB H 2.503 0.01 1 578 . 61 VAL HG1 H 1.079 0.01 2 579 . 61 VAL CA C 64.710 0.15 1 580 . 61 VAL CB C 31.497 0.15 1 581 . 61 VAL CG1 C 22.794 0.15 2 582 . 61 VAL CG2 C 22.273 0.15 2 583 . 61 VAL N N 125.752 0.2 1 584 . 62 LYS H H 9.309 0.01 1 585 . 62 LYS HA H 4.544 0.01 1 586 . 62 LYS HB2 H 1.708 0.01 1 587 . 62 LYS HB3 H 1.708 0.01 1 588 . 62 LYS HG2 H 1.514 0.01 1 589 . 62 LYS HG3 H 1.514 0.01 1 590 . 62 LYS HD2 H 1.702 0.01 1 591 . 62 LYS HD3 H 1.702 0.01 1 592 . 62 LYS HE2 H 3.025 0.01 1 593 . 62 LYS HE3 H 3.025 0.01 1 594 . 62 LYS CA C 56.178 0.15 1 595 . 62 LYS CB C 34.558 0.15 1 596 . 62 LYS CG C 24.629 0.15 1 597 . 62 LYS CD C 28.781 0.15 1 598 . 62 LYS CE C 42.064 0.15 1 599 . 62 LYS N N 132.530 0.2 1 600 . 63 ALA H H 7.677 0.01 1 601 . 63 ALA HA H 4.581 0.01 1 602 . 63 ALA HB H 1.314 0.01 1 603 . 63 ALA CA C 52.455 0.15 1 604 . 63 ALA CB C 22.423 0.15 1 605 . 63 ALA N N 116.523 0.2 1 606 . 64 ILE H H 8.898 0.01 1 607 . 64 ILE HA H 4.477 0.01 1 608 . 64 ILE HB H 1.855 0.01 1 609 . 64 ILE HG12 H 1.543 0.01 2 610 . 64 ILE HG13 H 0.979 0.01 2 611 . 64 ILE HG2 H 1.266 0.01 1 612 . 64 ILE HD1 H 0.945 0.01 1 613 . 64 ILE CA C 62.613 0.15 1 614 . 64 ILE CB C 39.785 0.15 1 615 . 64 ILE CG1 C 28.358 0.15 1 616 . 64 ILE CG2 C 18.362 0.15 1 617 . 64 ILE CD1 C 14.566 0.15 1 618 . 64 ILE N N 122.388 0.2 1 619 . 65 LEU H H 8.373 0.01 1 620 . 65 LEU HA H 4.199 0.01 1 621 . 65 LEU HB2 H 1.664 0.01 2 622 . 65 LEU HB3 H 1.470 0.01 2 623 . 65 LEU HG H 1.251 0.01 1 624 . 65 LEU HD1 H 0.744 0.01 2 625 . 65 LEU HD2 H 0.622 0.01 2 626 . 65 LEU CA C 56.997 0.15 1 627 . 65 LEU CB C 42.499 0.15 1 628 . 65 LEU CG C 27.729 0.15 1 629 . 65 LEU CD1 C 22.612 0.15 2 630 . 65 LEU CD2 C 25.764 0.15 2 631 . 65 LEU N N 123.675 0.2 1 632 . 66 VAL H H 6.727 0.01 1 633 . 66 VAL HA H 4.174 0.01 1 634 . 66 VAL HB H 0.405 0.01 1 635 . 66 VAL HG1 H 0.718 0.01 2 636 . 66 VAL CA C 60.134 0.15 1 637 . 66 VAL CB C 34.982 0.15 1 638 . 66 VAL CG1 C 22.750 0.15 2 639 . 66 VAL CG2 C 21.133 0.15 2 640 . 66 VAL N N 115.544 0.2 1 641 . 67 GLU H H 8.144 0.01 1 642 . 67 GLU HA H 4.598 0.01 1 643 . 67 GLU HB2 H 2.210 0.01 2 644 . 67 GLU HB3 H 1.905 0.01 2 645 . 67 GLU HG2 H 2.502 0.01 2 646 . 67 GLU HG3 H 2.408 0.01 2 647 . 67 GLU CA C 55.204 0.15 1 648 . 67 GLU CB C 31.139 0.15 1 649 . 67 GLU CG C 35.709 0.15 1 650 . 67 GLU N N 122.983 0.2 1 651 . 68 SER H H 8.994 0.01 1 652 . 68 SER HA H 4.436 0.01 1 653 . 68 SER HB2 H 4.255 0.01 2 654 . 68 SER HB3 H 4.032 0.01 2 655 . 68 SER CA C 61.222 0.15 1 656 . 68 SER CB C 63.971 0.15 1 657 . 68 SER N N 115.658 0.2 1 658 . 69 GLY H H 9.653 0.01 1 659 . 69 GLY HA2 H 4.413 0.01 2 660 . 69 GLY HA3 H 3.130 0.01 2 661 . 69 GLY CA C 45.203 0.15 1 662 . 69 GLY N N 114.373 0.2 1 663 . 70 GLN H H 7.761 0.01 1 664 . 70 GLN HA H 4.799 0.01 1 665 . 70 GLN HB2 H 2.264 0.01 2 666 . 70 GLN HB3 H 2.170 0.01 2 667 . 70 GLN HG2 H 2.560 0.01 2 668 . 70 GLN HG3 H 2.408 0.01 2 669 . 70 GLN HE21 H 7.760 0.01 2 670 . 70 GLN HE22 H 7.032 0.01 2 671 . 70 GLN CA C 53.693 0.15 1 672 . 70 GLN CB C 29.567 0.15 1 673 . 70 GLN CG C 34.432 0.15 1 674 . 70 GLN N N 120.160 0.2 1 675 . 70 GLN NE2 N 113.605 0.2 1 676 . 71 PRO HA H 5.128 0.01 1 677 . 71 PRO HB2 H 2.431 0.01 2 678 . 71 PRO HB3 H 2.071 0.01 2 679 . 71 PRO HG2 H 2.242 0.01 2 680 . 71 PRO HG3 H 2.136 0.01 2 681 . 71 PRO HD2 H 4.013 0.01 2 682 . 71 PRO HD3 H 3.842 0.01 2 683 . 71 PRO CA C 62.875 0.15 1 684 . 71 PRO CB C 32.664 0.15 1 685 . 71 PRO CG C 27.608 0.15 1 686 . 71 PRO CD C 51.065 0.15 1 687 . 72 VAL H H 9.244 0.01 1 688 . 72 VAL HA H 5.090 0.01 1 689 . 72 VAL HB H 2.055 0.01 1 690 . 72 VAL HG1 H 0.927 0.01 2 691 . 72 VAL CA C 58.735 0.15 1 692 . 72 VAL CB C 36.455 0.15 1 693 . 72 VAL CG1 C 19.326 0.15 2 694 . 72 VAL CG2 C 24.373 0.15 2 695 . 72 VAL N N 113.462 0.2 1 696 . 73 GLU H H 8.145 0.01 1 697 . 73 GLU HA H 4.726 0.01 1 698 . 73 GLU N N 119.486 0.2 1 699 . 74 PHE H H 8.267 0.01 1 700 . 74 PHE HA H 3.719 0.01 1 701 . 74 PHE HB2 H 3.080 0.01 2 702 . 74 PHE HB3 H 2.933 0.01 2 703 . 74 PHE HD1 H 7.077 0.01 1 704 . 74 PHE HD2 H 7.077 0.01 1 705 . 74 PHE HE1 H 7.415 0.01 1 706 . 74 PHE HE2 H 7.415 0.01 1 707 . 74 PHE HZ H 7.376 0.01 1 708 . 74 PHE CA C 60.219 0.15 1 709 . 74 PHE CB C 39.250 0.15 1 710 . 74 PHE CD1 C 131.545 0.15 1 711 . 74 PHE CD2 C 131.545 0.15 1 712 . 74 PHE CE1 C 131.725 0.15 1 713 . 74 PHE CE2 C 131.725 0.15 1 714 . 74 PHE CZ C 130.452 0.15 1 715 . 74 PHE N N 120.120 0.2 1 716 . 75 ASP H H 8.556 0.01 1 717 . 75 ASP HA H 3.998 0.01 1 718 . 75 ASP HB2 H 2.844 0.01 2 719 . 75 ASP HB3 H 2.093 0.01 2 720 . 75 ASP CA C 55.208 0.15 1 721 . 75 ASP CB C 40.044 0.15 1 722 . 75 ASP N N 124.654 0.2 1 723 . 76 GLU H H 7.706 0.01 1 724 . 76 GLU HA H 4.404 0.01 1 725 . 76 GLU HB2 H 2.173 0.01 2 726 . 76 GLU HB3 H 1.860 0.01 2 727 . 76 GLU CA C 54.966 0.15 1 728 . 76 GLU CB C 31.140 0.15 1 729 . 76 GLU N N 121.640 0.2 1 730 . 77 PRO HA H 4.472 0.01 1 731 . 77 PRO HB2 H 2.358 0.01 2 732 . 77 PRO HB3 H 1.965 0.01 2 733 . 77 PRO HG2 H 2.091 0.01 1 734 . 77 PRO HG3 H 2.091 0.01 1 735 . 77 PRO HD2 H 3.871 0.01 2 736 . 77 PRO HD3 H 3.708 0.01 2 737 . 77 PRO CA C 63.290 0.15 1 738 . 77 PRO CB C 32.218 0.15 1 739 . 77 PRO CG C 27.606 0.15 1 740 . 77 PRO CD C 50.676 0.15 1 741 . 78 LEU H H 8.973 0.01 1 742 . 78 LEU HA H 4.608 0.01 1 743 . 78 LEU HB2 H 1.853 0.01 2 744 . 78 LEU HB3 H 1.421 0.01 2 745 . 78 LEU HG H 2.037 0.01 1 746 . 78 LEU HD1 H 0.904 0.01 2 747 . 78 LEU HD2 H 0.711 0.01 2 748 . 78 LEU CA C 56.462 0.15 1 749 . 78 LEU CB C 45.675 0.15 1 750 . 78 LEU CG C 26.462 0.15 1 751 . 78 LEU CD1 C 25.897 0.15 2 752 . 78 LEU CD2 C 23.435 0.15 2 753 . 78 LEU N N 120.064 0.2 1 754 . 79 VAL H H 7.392 0.01 1 755 . 79 VAL HA H 4.835 0.01 1 756 . 79 VAL HB H 1.840 0.01 1 757 . 79 VAL HG1 H 1.135 0.01 2 758 . 79 VAL CA C 60.286 0.15 1 759 . 79 VAL CB C 38.373 0.15 1 760 . 79 VAL CG1 C 22.854 0.15 2 761 . 79 VAL N N 115.027 0.2 1 762 . 80 VAL H H 8.695 0.01 1 763 . 80 VAL HA H 4.922 0.01 1 764 . 80 VAL HB H 1.892 0.01 1 765 . 80 VAL HG1 H 0.892 0.01 2 766 . 80 VAL CA C 61.466 0.15 1 767 . 80 VAL CB C 33.735 0.15 1 768 . 80 VAL CG1 C 21.292 0.15 2 769 . 80 VAL CG2 C 21.537 0.15 2 770 . 80 VAL N N 125.092 0.2 1 771 . 81 ILE H H 9.482 0.01 1 772 . 81 ILE HA H 4.815 0.01 1 773 . 81 ILE HB H 1.600 0.01 1 774 . 81 ILE HG12 H 1.690 0.01 2 775 . 81 ILE HG13 H 0.918 0.01 2 776 . 81 ILE HG2 H 0.680 0.01 1 777 . 81 ILE HD1 H 0.948 0.01 1 778 . 81 ILE CA C 60.116 0.15 1 779 . 81 ILE CB C 42.114 0.15 1 780 . 81 ILE CG1 C 28.432 0.15 1 781 . 81 ILE CG2 C 16.837 0.15 1 782 . 81 ILE CD1 C 14.208 0.15 1 783 . 81 ILE N N 129.544 0.2 1 784 . 82 GLU H H 9.278 0.01 1 785 . 82 GLU HA H 4.558 0.01 1 786 . 82 GLU HB2 H 2.053 0.01 2 787 . 82 GLU HB3 H 1.962 0.01 2 788 . 82 GLU HG2 H 2.368 0.01 2 789 . 82 GLU HG3 H 2.322 0.01 2 790 . 82 GLU CA C 58.034 0.15 1 791 . 82 GLU CB C 33.153 0.15 1 792 . 82 GLU CG C 36.409 0.15 1 793 . 82 GLU N N 132.483 0.2 1 stop_ save_