data_18520 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of a S72-S107 peptide of 18.5kDa murine myelin basic protein (MBP) in association with dodecylphosphocholine micelles ; _BMRB_accession_number 18520 _BMRB_flat_file_name bmr18520.str _Entry_type original _Submission_date 2012-06-13 _Accession_date 2012-06-13 _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 Ahmed Mumdooh 'A. M.' . 2 'De Avila' Miguel . . 3 Polverini Eugenia . . 4 Bessonov Kyrylo . . 5 Bamm Vladimir V. . 6 Harauz George . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 163 "13C chemical shifts" 141 "15N chemical shifts" 36 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-20 update BMRB 'update entry citation' 2012-09-17 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15131 'intrinsically disordered protein under physiological conditions' 6100 'murine myelin basic protein (MBP) apo form' 6857 'immunodominant epitope of myelin basic protein (MBP)' 7358 'golli myelin basic protein (MBP) isoform BG21' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Nuclear Magnetic Resonance Structure and Molecular Dynamics Simulations of a Murine 18.5 kDa Myelin Basic Protein Segment (S72-S107) in Association with Dodecylphosphocholine Micelles.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22947219 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ahmed Mumdooh A.M. . 2 'De Avila' Miguel . . 3 Polverini Eugenia . . 4 Bessonov Kyrylo . . 5 Bamm Vladimir V. . 6 Harauz George . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 51 _Journal_issue 38 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7475 _Page_last 7487 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'S72-S107 peptide of 18.5kDa murine MBP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S72-S107 peptide of 18.5kDa murine MBP' $murine_MBP 'dodecyl 2-(trimethylammonio)ethyl phosphate' $entity_DPV stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_murine_MBP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'S72-S107 peptide of 18.5kDa murine MBP' _Molecular_mass 3977.468 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; SQHGRTQDENPVVHFFKNIV TPRTPPPSQGKGRGLS ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLN 3 HIS 4 GLY 5 ARG 6 THR 7 GLN 8 ASP 9 GLU 10 ASN 11 PRO 12 VAL 13 VAL 14 HIS 15 PHE 16 PHE 17 LYS 18 ASN 19 ILE 20 VAL 21 THR 22 PRO 23 ARG 24 THR 25 PRO 26 PRO 27 PRO 28 SER 29 GLN 30 GLY 31 LYS 32 GLY 33 ARG 34 GLY 35 LEU 36 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 15131 MBP 100.00 176 100.00 100.00 5.79e-16 BMRB 19186 S72-S107 100.00 36 100.00 100.00 2.13e-16 PDB 1FV1 "Structural Basis For The Binding Of An Immunodominant Peptide From Myelin Basic Protein In Different Registers By Two Hla-Dr2 A" 55.56 20 100.00 100.00 4.92e-04 PDB 2LUG "Solution Nmr Structure Of A S72-s107 Peptide Of 18.5kda Murine Myelin Basic Protein (mbp) In Association With Dodecylphosphocho" 100.00 36 100.00 100.00 2.13e-16 DBJ BAB23830 "unnamed protein product [Mus musculus]" 100.00 128 100.00 100.00 3.21e-16 DBJ BAC37705 "unnamed protein product [Mus musculus]" 100.00 154 100.00 100.00 6.43e-16 DBJ BAE28256 "unnamed protein product [Mus musculus]" 100.00 128 100.00 100.00 3.21e-16 DBJ BAE87162 "unnamed protein product [Macaca fascicularis]" 83.33 160 100.00 100.00 3.80e-12 DBJ BAE87443 "unnamed protein product [Macaca fascicularis]" 94.44 140 100.00 100.00 1.09e-14 EMBL CAA10804 "myelin basic protein [Rattus norvegicus]" 88.89 128 100.00 100.00 3.83e-13 EMBL CAA10805 "myelin basic protein [Rattus norvegicus]" 88.89 154 100.00 100.00 6.31e-13 EMBL CAA10806 "myelin basic protein [Rattus norvegicus]" 88.89 169 100.00 100.00 3.73e-13 EMBL CAA10807 "myelin basic protein [Rattus norvegicus]" 88.89 195 100.00 100.00 5.69e-13 EMBL CAA35179 "myelin basic protein [Homo sapiens]" 94.44 197 100.00 100.00 1.90e-14 GB AAA37720 "alternate [Mus musculus]" 88.89 250 100.00 100.00 2.40e-13 GB AAA39496 "18.5 kd myelin basic protein, partial [Mus musculus]" 100.00 169 100.00 100.00 3.84e-16 GB AAA39497 "14 kd myelin basic protein, partial [Mus musculus]" 100.00 128 100.00 100.00 3.21e-16 GB AAA39499 "14 kd myelin basic protein [Mus musculus]" 100.00 128 100.00 100.00 3.21e-16 GB AAA39500 "17 kd myelin basic protein [Mus musculus]" 100.00 154 100.00 100.00 6.43e-16 REF NP_001020252 "myelin basic protein isoform 1 [Homo sapiens]" 94.44 197 100.00 100.00 1.90e-14 REF NP_001020261 "myelin basic protein isoform 3 [Homo sapiens]" 94.44 171 100.00 100.00 1.01e-14 REF NP_001020263 "myelin basic protein isoform 4 [Homo sapiens]" 83.33 160 100.00 100.00 4.21e-12 REF NP_001020272 "Golli-MBP isoform 1 [Homo sapiens]" 94.44 304 100.00 100.00 8.84e-15 REF NP_001020422 "myelin basic protein isoform 1 [Mus musculus]" 100.00 195 100.00 100.00 7.16e-16 SP P02686 "RecName: Full=Myelin basic protein; Short=MBP; AltName: Full=Myelin A1 protein; AltName: Full=Myelin membrane encephalitogenic " 94.44 304 100.00 100.00 8.84e-15 SP P02688 "RecName: Full=Myelin basic protein; Short=MBP" 88.89 195 100.00 100.00 5.52e-13 SP P04370 "RecName: Full=Myelin basic protein; Short=MBP; AltName: Full=Myelin A1 protein" 88.89 250 100.00 100.00 2.40e-13 SP P06906 "RecName: Full=Myelin basic protein; Short=MBP" 88.89 171 100.00 100.00 4.39e-13 stop_ save_ ############# # Ligands # ############# save_DPV _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'dodecyl 2-(trimethylammonio)ethyl phosphate' _BMRB_code DPV _PDB_code DPV _Molecular_mass 351.462 _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 N N N . 1 . ? P P P . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? O1P O1P O . -1 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? O4P O4P O . 0 . ? H1 H1 H . 0 . ? H1A H1A H . 0 . ? H2 H2 H . 0 . ? H2A H2A H . 0 . ? H3 H3 H . 0 . ? H3A H3A H . 0 . ? H4 H4 H . 0 . ? H4A H4A H . 0 . ? H5 H5 H . 0 . ? H5A H5A H . 0 . ? H6 H6 H . 0 . ? H6A H6A H . 0 . ? H6B H6B H . 0 . ? H7 H7 H . 0 . ? H7A H7A H . 0 . ? H7B H7B H . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H8B H8B H . 0 . ? H15 H15 H . 0 . ? H15A H15A H . 0 . ? H16 H16 H . 0 . ? H16A H16A H . 0 . ? H17 H17 H . 0 . ? H17A H17A H . 0 . ? H18 H18 H . 0 . ? H18A H18A H . 0 . ? H19 H19 H . 0 . ? H19A H19A H . 0 . ? H20 H20 H . 0 . ? H20A H20A H . 0 . ? H21 H21 H . 0 . ? H21A H21A H . 0 . ? H22 H22 H . 0 . ? H22A H22A H . 0 . ? H23 H23 H . 0 . ? H23A H23A H . 0 . ? H23B H23B 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 N C5 ? ? SING N C6 ? ? SING N C7 ? ? SING N C8 ? ? SING P O1P ? ? DOUB P O2P ? ? SING P O3P ? ? SING P O4P ? ? SING C1 C2 ? ? SING C1 O3P ? ? SING C2 C3 ? ? SING C3 C15 ? ? SING C4 C5 ? ? SING C4 O4P ? ? SING C15 C16 ? ? SING C16 C17 ? ? SING C17 C18 ? ? SING C18 C19 ? ? SING C19 C20 ? ? SING C20 C21 ? ? SING C21 C22 ? ? SING C22 C23 ? ? SING C1 H1 ? ? SING C1 H1A ? ? SING C2 H2 ? ? SING C2 H2A ? ? SING C3 H3 ? ? SING C3 H3A ? ? SING C4 H4 ? ? SING C4 H4A ? ? SING C5 H5 ? ? SING C5 H5A ? ? SING C6 H6 ? ? SING C6 H6A ? ? SING C6 H6B ? ? SING C7 H7 ? ? SING C7 H7A ? ? SING C7 H7B ? ? SING C8 H8 ? ? SING C8 H8A ? ? SING C8 H8B ? ? SING C15 H15 ? ? SING C15 H15A ? ? SING C16 H16 ? ? SING C16 H16A ? ? SING C17 H17 ? ? SING C17 H17A ? ? SING C18 H18 ? ? SING C18 H18A ? ? SING C19 H19 ? ? SING C19 H19A ? ? SING C20 H20 ? ? SING C20 H20A ? ? SING C21 H21 ? ? SING C21 H21A ? ? SING C22 H22 ? ? SING C22 H22A ? ? SING C23 H23 ? ? SING C23 H23A ? ? SING C23 H23B ? ? 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 $murine_MBP Mouse 10090 Eukaryota Metazoa Mus musculus 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 $murine_MBP 'recombinant technology' . Escherichia coli . 'pET-SUMO vector' 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 $murine_MBP 1.47 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' $entity_DPV 100 mM Deuterated D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'Backbone phi/psi torsion angle prediction' 'structure solution' stop_ _Details . save_ save_CS-ROSETTA _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Lange, Delaglio, Rossi, Aramini, Liu, Eletsky, Wu, Singarapu, Lemak, ... and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HACAN_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACAN' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 285 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D CBCA(CO)NH' '3D HACAN' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'S72-S107 peptide of 18.5kDa murine MBP' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 SER HA H 4.20 0.02 1 2 1 1 SER HB2 H 3.72 0.02 1 3 1 1 SER H H 8.28 0.02 1 4 1 1 SER CA C 58.1 0.1 1 5 1 1 SER CB C 63.3 0.1 1 6 1 1 SER N N 115.9 0.1 1 7 2 2 GLN H H 8.34 0.02 1 8 2 2 GLN HA H 4.12 0.02 1 9 2 2 GLN HB2 H 1.78 0.02 2 10 2 2 GLN HB3 H 1.74 0.02 2 11 2 2 GLN HG2 H 2.10 0.02 1 12 2 2 GLN C C 175.73 0.1 1 13 2 2 GLN CA C 55.7 0.1 1 14 2 2 GLN CB C 29.2 0.1 1 15 2 2 GLN CG C 33.3 0.1 1 16 2 2 GLN N N 122.1 0.1 1 17 3 3 HIS H H 8.44 0.02 1 18 3 3 HIS HA H 4.49 0.02 1 19 3 3 HIS HB2 H 3.03 0.02 2 20 3 3 HIS HB3 H 2.92 0.02 2 21 3 3 HIS C C 175.54 0.1 1 22 3 3 HIS CA C 55.7 0.1 1 23 3 3 HIS CB C 29.8 0.1 1 24 3 3 HIS N N 120.3 0.1 1 25 4 4 GLY H H 8.37 0.02 1 26 4 4 GLY HA2 H 3.76 0.02 1 27 4 4 GLY C C 174.05 0.1 1 28 4 4 GLY CA C 45.0 0.1 1 29 4 4 GLY N N 110.3 0.1 1 30 5 5 ARG H H 8.24 0.02 1 31 5 5 ARG HA H 4.24 0.02 1 32 5 5 ARG HB2 H 1.69 0.02 2 33 5 5 ARG HB3 H 1.57 0.02 2 34 5 5 ARG HG2 H 1.44 0.02 1 35 5 5 ARG HD2 H 3.00 0.02 1 36 5 5 ARG C C 176.86 0.1 1 37 5 5 ARG CA C 55.8 0.1 1 38 5 5 ARG CB C 30.5 0.1 1 39 5 5 ARG CG C 26.7 0.1 1 40 5 5 ARG CD C 43.0 0.1 1 41 5 5 ARG N N 120.8 0.1 1 42 6 6 THR H H 8.24 0.02 1 43 6 6 THR HA H 4.12 0.02 1 44 6 6 THR HB H 4.03 0.02 1 45 6 6 THR HG1 H 4.33 0.02 1 46 6 6 THR HG2 H 1.01 0.02 1 47 6 6 THR C C 174.77 0.1 1 48 6 6 THR CA C 61.9 0.1 1 49 6 6 THR CB C 69.5 0.1 1 50 6 6 THR CG2 C 21.5 0.1 1 51 6 6 THR N N 116.1 0.1 1 52 7 7 GLN H H 8.39 0.02 1 53 7 7 GLN HA H 4.12 0.02 1 54 7 7 GLN HB2 H 1.83 0.02 2 55 7 7 GLN HB3 H 1.79 0.02 2 56 7 7 GLN HG2 H 2.14 0.02 1 57 7 7 GLN C C 175.58 0.1 1 58 7 7 GLN CA C 55.8 0.1 1 59 7 7 GLN CB C 29.3 0.1 1 60 7 7 GLN CG C 33.4 0.1 1 61 7 7 GLN N N 122.0 0.1 1 62 8 8 ASP H H 8.18 0.02 1 63 8 8 ASP HA H 4.38 0.02 1 64 8 8 ASP HB2 H 2.48 0.02 2 65 8 8 ASP HB3 H 2.38 0.02 2 66 8 8 ASP C C 175.89 0.1 1 67 8 8 ASP CA C 54.3 0.1 1 68 8 8 ASP CB C 40.8 0.1 1 69 8 8 ASP N N 121.4 0.1 1 70 9 9 GLU H H 8.05 0.02 1 71 9 9 GLU HA H 4.14 0.02 1 72 9 9 GLU HB2 H 1.81 0.02 2 73 9 9 GLU HB3 H 1.74 0.02 2 74 9 9 GLU HG2 H 2.10 0.02 2 75 9 9 GLU HG3 H 2.07 0.02 2 76 9 9 GLU C C 175.9 0.1 1 77 9 9 GLU CA C 55.6 0.1 1 78 9 9 GLU CB C 30.8 0.1 1 79 9 9 GLU CG C 36.1 0.1 1 80 9 9 GLU N N 120.6 0.1 1 81 10 10 ASN H H 8.95 0.02 1 82 10 10 ASN HA H 4.68 0.02 1 83 10 10 ASN HB2 H 2.85 0.02 2 84 10 10 ASN HB3 H 2.56 0.02 2 85 10 10 ASN C C 174.52 0.1 1 86 10 10 ASN CA C 51.9 0.1 1 87 10 10 ASN CB C 39.4 0.1 1 88 10 10 ASN N N 124.1 0.1 1 89 11 11 PRO HA H 4.25 0.02 1 90 11 11 PRO HB3 H 2.32 0.02 1 91 11 11 PRO HG2 H 2.01 0.02 1 92 11 11 PRO HD2 H 3.82 0.02 2 93 11 11 PRO HD3 H 3.60 0.02 2 94 11 11 PRO CA C 65.0 0.1 1 95 11 11 PRO CB C 32.4 0.1 1 96 11 11 PRO CG C 27.6 0.1 1 97 11 11 PRO CD C 51.0 0.1 1 98 11 11 PRO N N 136.8 0.1 1 99 12 12 VAL H H 8.19 0.02 1 100 12 12 VAL HA H 3.60 0.02 1 101 12 12 VAL HB H 2.17 0.02 1 102 12 12 VAL HG1 H 0.89 0.02 1 103 12 12 VAL HG2 H 0.91 0.02 1 104 12 12 VAL C C 177.42 0.1 1 105 12 12 VAL CA C 66.3 0.1 1 106 12 12 VAL CB C 31.1 0.1 1 107 12 12 VAL CG1 C 22.7 0.1 1 108 12 12 VAL CG2 C 21.8 0.1 1 109 12 12 VAL N N 119.1 0.1 1 110 13 13 VAL H H 7.43 0.02 1 111 13 13 VAL HA H 3.47 0.02 1 112 13 13 VAL HB H 2.12 0.02 1 113 13 13 VAL HG1 H 0.93 0.02 1 114 13 13 VAL HG2 H 0.86 0.02 1 115 13 13 VAL C C 177.52 0.1 1 116 13 13 VAL CA C 66.8 0.1 1 117 13 13 VAL CB C 31.5 0.1 1 118 13 13 VAL CG1 C 22.6 0.1 1 119 13 13 VAL CG2 C 21.2 0.1 1 120 13 13 VAL N N 120.0 0.1 1 121 14 14 HIS H H 8.32 0.02 1 122 14 14 HIS HA H 3.92 0.02 1 123 14 14 HIS HB2 H 3.08 0.02 2 124 14 14 HIS HB3 H 2.99 0.02 2 125 14 14 HIS C C 176.53 0.1 1 126 14 14 HIS CA C 59.7 0.1 1 127 14 14 HIS CB C 29.3 0.1 1 128 14 14 HIS N N 116.9 0.1 1 129 15 15 PHE H H 7.77 0.02 1 130 15 15 PHE HA H 3.97 0.02 1 131 15 15 PHE HB2 H 3.09 0.02 2 132 15 15 PHE HB3 H 3.02 0.02 2 133 15 15 PHE C C 177.33 0.1 1 134 15 15 PHE CA C 61.2 0.1 1 135 15 15 PHE CB C 39.0 0.1 1 136 15 15 PHE N N 118.6 0.1 1 137 16 16 PHE H H 7.89 0.02 1 138 16 16 PHE HA H 3.92 0.02 1 139 16 16 PHE HB2 H 2.96 0.02 2 140 16 16 PHE HB3 H 2.88 0.02 2 141 16 16 PHE C C 177.63 0.1 1 142 16 16 PHE CA C 61.7 0.1 1 143 16 16 PHE CB C 39.2 0.1 1 144 16 16 PHE N N 116.5 0.1 1 145 17 17 LYS H H 8.43 0.02 1 146 17 17 LYS HA H 3.70 0.02 1 147 17 17 LYS HB2 H 1.62 0.02 1 148 17 17 LYS HG2 H 1.16 0.02 1 149 17 17 LYS HD2 H 1.49 0.02 1 150 17 17 LYS HE2 H 2.74 0.02 2 151 17 17 LYS HE3 H 2.64 0.02 2 152 17 17 LYS C C 178.03 0.1 1 153 17 17 LYS CA C 59.7 0.1 1 154 17 17 LYS CB C 32.3 0.1 1 155 17 17 LYS CG C 25.9 0.1 1 156 17 17 LYS CD C 29.4 0.1 1 157 17 17 LYS CE C 41.6 0.1 1 158 17 17 LYS N N 117.9 0.1 1 159 18 18 ASN H H 7.46 0.02 1 160 18 18 ASN HA H 4.27 0.02 1 161 18 18 ASN HB2 H 2.47 0.02 2 162 18 18 ASN HB3 H 2.34 0.02 2 163 18 18 ASN C C 176.03 0.1 1 164 18 18 ASN CA C 54.5 0.1 1 165 18 18 ASN CB C 38.5 0.1 1 166 18 18 ASN N N 115.2 0.1 1 167 19 19 ILE H H 7.17 0.02 1 168 19 19 ILE HA H 3.68 0.02 1 169 19 19 ILE HB H 1.61 0.02 1 170 19 19 ILE HG12 H 1.19 0.02 2 171 19 19 ILE HG13 H 0.83 0.02 2 172 19 19 ILE HG2 H 0.62 0.02 1 173 19 19 ILE HD1 H 0.43 0.02 1 174 19 19 ILE C C 175.93 0.1 1 175 19 19 ILE CA C 62.9 0.1 1 176 19 19 ILE CB C 37.8 0.1 1 177 19 19 ILE CG1 C 27.9 0.1 1 178 19 19 ILE CG2 C 17.5 0.1 1 179 19 19 ILE CD1 C 13.2 0.1 1 180 19 19 ILE N N 117.6 0.1 1 181 20 20 VAL H H 7.21 0.02 1 182 20 20 VAL HA H 3.94 0.02 1 183 20 20 VAL HB H 2.01 0.02 1 184 20 20 VAL HG1 H 0.72 0.02 1 185 20 20 VAL HG2 H 0.72 0.02 1 186 20 20 VAL C C 175.53 0.1 1 187 20 20 VAL CA C 62.2 0.1 1 188 20 20 VAL CB C 32.0 0.1 1 189 20 20 VAL CG1 C 21.5 0.1 1 190 20 20 VAL CG2 C 20.3 0.1 1 191 20 20 VAL N N 113.3 0.1 1 192 21 21 THR H H 7.60 0.02 1 193 21 21 THR HA H 4.32 0.02 1 194 21 21 THR HB H 3.95 0.02 1 195 21 21 THR HG2 H 0.95 0.02 1 196 21 21 THR C C 182.23 0.1 1 197 21 21 THR CA C 58.2 0.1 1 198 21 21 THR CB C 69.5 0.1 1 199 21 21 THR CG2 C 20.8 0.1 1 200 21 21 THR N N 117.3 0.1 1 201 22 22 PRO HA H 4.24 0.02 1 202 22 22 PRO HB3 H 2.12 0.02 1 203 22 22 PRO HG2 H 1.79 0.02 1 204 22 22 PRO HD2 H 3.71 0.02 2 205 22 22 PRO HD3 H 3.53 0.02 2 206 22 22 PRO C C 176.93 0.1 1 207 22 22 PRO CA C 62.8 0.1 1 208 22 22 PRO CB C 31.7 0.1 1 209 22 22 PRO CG C 27.0 0.1 1 210 22 22 PRO CD C 50.5 0.1 1 211 22 22 PRO N N 138.6 0.1 1 212 23 23 ARG H H 8.44 0.02 1 213 23 23 ARG HA H 4.16 0.02 1 214 23 23 ARG HB2 H 1.69 0.02 2 215 23 23 ARG HB3 H 1.57 0.02 2 216 23 23 ARG HG2 H 1.45 0.02 1 217 23 23 ARG HD2 H 3.00 0.02 1 218 23 23 ARG C C 176.33 0.1 1 219 23 23 ARG CA C 55.8 0.1 1 220 23 23 ARG CB C 30.6 0.1 1 221 23 23 ARG CG C 26.9 0.1 1 222 23 23 ARG CD C 42.7 0.1 1 223 23 23 ARG N N 121.5 0.1 1 224 24 24 THR H H 8.15 0.02 1 225 24 24 THR HA H 4.36 0.02 1 226 24 24 THR HB H 3.91 0.02 1 227 24 24 THR HG2 H 1.05 0.02 1 228 24 24 THR C C 182.34 0.1 1 229 24 24 THR CA C 59.7 0.1 1 230 24 24 THR CB C 69.6 0.1 1 231 24 24 THR CG2 C 21.1 0.1 1 232 24 24 THR N N 118.5 0.1 1 233 25 25 PRO HA H 4.49 0.02 1 234 25 25 PRO HB2 H 1.69 0.02 1 235 25 25 PRO HG2 H 1.84 0.02 1 236 25 25 PRO HD2 H 3.70 0.02 2 237 25 25 PRO HD3 H 3.50 0.02 2 238 25 25 PRO CA C 61.2 0.1 1 239 25 25 PRO CB C 30.5 0.1 1 240 25 25 PRO CG C 27.0 0.1 1 241 25 25 PRO CD C 50.8 0.1 1 242 25 25 PRO N N 140.5 0.1 1 243 26 26 PRO HA H 4.52 0.02 1 244 26 26 PRO HB3 H 1.71 0.02 1 245 26 26 PRO HG2 H 1.85 0.02 1 246 26 26 PRO HD2 H 3.63 0.02 2 247 26 26 PRO HD3 H 3.43 0.02 2 248 26 26 PRO CA C 61.1 0.1 1 249 26 26 PRO CB C 30.5 0.1 1 250 26 26 PRO CG C 27.1 0.1 1 251 26 26 PRO CD C 50.1 0.1 1 252 26 26 PRO N N 136.7 0.1 1 253 27 27 PRO HA H 4.25 0.02 1 254 27 27 PRO HB3 H 1.73 0.02 1 255 27 27 PRO HG2 H 1.84 0.02 1 256 27 27 PRO HD2 H 3.63 0.02 2 257 27 27 PRO HD3 H 3.46 0.02 2 258 27 27 PRO C C 177.38 0.1 1 259 27 27 PRO CA C 62.8 0.1 1 260 27 27 PRO CB C 31.7 0.1 1 261 27 27 PRO CG C 27.2 0.1 1 262 27 27 PRO CD C 50.3 0.1 1 263 27 27 PRO N N 135.3 0.1 1 264 28 28 SER H H 8.30 0.02 1 265 28 28 SER HA H 4.21 0.02 1 266 28 28 SER HB2 H 3.66 0.02 2 267 28 28 SER HB3 H 3.70 0.02 2 268 28 28 SER C C 174.74 0.1 1 269 28 28 SER CA C 58.1 0.1 1 270 28 28 SER CB C 63.4 0.1 1 271 28 28 SER N N 115.8 0.1 1 272 29 29 GLN H H 8.36 0.02 1 273 29 29 GLN HA H 4.18 0.02 1 274 29 29 GLN HB2 H 1.96 0.02 2 275 29 29 GLN HB3 H 1.90 0.02 2 276 29 29 GLN HG2 H 2.19 0.02 1 277 29 29 GLN C C 176.34 0.1 1 278 29 29 GLN CA C 55.7 0.1 1 279 29 29 GLN CB C 29.1 0.1 1 280 29 29 GLN CG C 33.5 0.1 1 281 29 29 GLN N N 122.0 0.1 1 282 30 30 GLY H H 8.31 0.02 1 283 30 30 GLY C C 174.41 0.1 1 284 30 30 GLY CA C 45.0 0.1 1 285 30 30 GLY N N 109.9 0.1 1 286 31 31 LYS H H 8.18 0.02 1 287 31 31 LYS HA H 4.14 0.02 1 288 31 31 LYS HB2 H 1.67 0.02 2 289 31 31 LYS HB3 H 1.57 0.02 2 290 31 31 LYS HG2 H 1.26 0.02 2 291 31 31 LYS HG3 H 1.22 0.02 2 292 31 31 LYS HD2 H 1.48 0.02 1 293 31 31 LYS HE2 H 2.79 0.02 1 294 31 31 LYS C C 177.24 0.1 1 295 31 31 LYS CA C 56.1 0.1 1 296 31 31 LYS CB C 32.7 0.1 1 297 31 31 LYS CG C 24.4 0.1 1 298 31 31 LYS CD C 28.7 0.1 1 299 31 31 LYS CE C 41.8 0.1 1 300 31 31 LYS N N 120.8 0.1 1 301 32 32 GLY H H 8.39 0.02 1 302 32 32 GLY C C 174.04 0.1 1 303 32 32 GLY CA C 45.0 0.1 1 304 32 32 GLY N N 109.9 0.1 1 305 33 33 ARG H H 8.19 0.02 1 306 33 33 ARG HA H 4.14 0.02 1 307 33 33 ARG HB2 H 1.69 0.02 2 308 33 33 ARG HB3 H 1.57 0.02 2 309 33 33 ARG HG2 H 1.44 0.02 1 310 33 33 ARG HD2 H 3.01 0.02 1 311 33 33 ARG C C 176.94 0.1 1 312 33 33 ARG CA C 55.9 0.1 1 313 33 33 ARG CB C 30.3 0.1 1 314 33 33 ARG CG C 26.7 0.1 1 315 33 33 ARG CD C 42.9 0.1 1 316 33 33 ARG N N 120.6 0.1 1 317 34 34 GLY H H 8.40 0.02 1 318 34 34 GLY C C 174.05 0.1 1 319 34 34 GLY CA C 45.0 0.1 1 320 34 34 GLY N N 110.0 0.1 1 321 35 35 LEU H H 8.05 0.02 1 322 35 35 LEU HA H 4.23 0.02 1 323 35 35 LEU HB2 H 1.45 0.02 1 324 35 35 LEU HG H 1.43 0.02 1 325 35 35 LEU HD1 H 0.73 0.02 1 326 35 35 LEU HD2 H 0.68 0.02 1 327 35 35 LEU C C 176.75 0.1 1 328 35 35 LEU CA C 54.8 0.1 1 329 35 35 LEU CB C 42.2 0.1 1 330 35 35 LEU CG C 26.7 0.1 1 331 35 35 LEU CD1 C 24.7 0.1 1 332 35 35 LEU CD2 C 22.8 0.1 1 333 35 35 LEU N N 121.8 0.1 1 334 36 36 SER H H 7.78 0.02 1 335 36 36 SER HA H 4.07 0.02 1 336 36 36 SER HB2 H 3.65 0.02 1 337 36 36 SER C C 178.55 0.1 1 338 36 36 SER CA C 59.7 0.1 1 339 36 36 SER CB C 64.6 0.1 1 340 36 36 SER N N 121.3 0.1 1 stop_ save_