data_18106 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; MARCKS MH2 Domain free and mAb 3C3 bounded ; _BMRB_accession_number 18106 _BMRB_flat_file_name bmr18106.str _Entry_type original _Submission_date 2011-11-28 _Accession_date 2011-11-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The S25p and S25up (1.2 mM) NMR samples were prepared in 10 mM phosphate buffer saline (PBS) pH 7.2 and pH 5.0 with 10% of D2O. For the peptide-antibody interaction studies, mAb 3C3 was added directly on the NMR samples for a final concentration of 3.6 M (300:1 molar ratio peptide-antibody). NMR experiments were carried out on Varian Inova 600 MHz or on Bruker Avance DRX 600 MHz at 5 oC or 25 oC. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tinoco Luzineide W. . 2 Fraga Jully L. . 3 AnoBom Cristiane D. . 4 Zolessi Flavio . . 5 Obal Gonzalo . . 6 Toledo Andrea . . 7 Pritsch Otto . . 8 Arruti Cristina . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 186 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-14 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18104 'S25p (un-phosphorylated)' 18105 'S25p (phosphorylated)' stop_ _Original_release_date 2014-03-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural characterization of a neuroblast-specific phosphorylated region of MARCKS' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24590112 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tinoco Luzineide W. . 2 Fraga Jully L. . 3 AnoBom Cristiane D. . 4 Zolessi Flavio . . 5 Obal Gonzalo . . 6 Toledo Andrea . . 7 Pritsch Otto . . 8 Arruti Cristina . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics' _Journal_volume 1844 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 837 _Page_last 849 _Year 2014 _Details . loop_ _Keyword 'MH2 domain' neuroblast peptide-antibody phophorylation stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name S25p-mAb3c3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label S25p-3C3 $MARCKS_peptides mAb3c3 $3C3 stop_ _System_molecular_weight 172000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'S25p (phosphorylated MARCKS peptide) interacting wiht the monoclonal antibody 3C3' save_ ######################## # Monomeric polymers # ######################## save_MARCKS_peptides _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MARCKS_peptides _Molecular_mass 1941 _Mol_thiol_state 'not present' loop_ _Biological_function 'regions of MARCKS phosphorylated isoform specific for neuroblasts and some types of neurons' stop_ _Details P16527 ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; EKPGEAVAAXPSKANGQENG ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 LYS 3 PRO 4 GLY 5 GLU 6 ALA 7 VAL 8 ALA 9 ALA 10 SEP 11 PRO 12 SER 13 LYS 14 ALA 15 ASN 16 GLY 17 GLN 18 GLU 19 ASN 20 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 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 18105 MARCKS_peptides 100.00 20 100.00 100.00 2.26e-02 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code . _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jan 19 15:28:59 2012 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 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 CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? stop_ save_ ############# # Ligands # ############# save_3C3 _Saveframe_category ligand _Mol_type non-polymer _Name_common "3C3 (4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYDRO-1,2,5-OXADIAZOL-3-AMINE))" _BMRB_code . _PDB_code 3C3 _Molecular_mass 281.275 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jan 19 15:51:01 2012 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N16 N16 N . 0 . ? C8 C8 C . 0 . ? N10 N10 N . 0 . ? O14 O14 O . 0 . ? N12 N12 N . 0 . ? C4 C4 C . 0 . ? C1 C1 C . 0 . ? N3 N3 N . 0 . ? N7 N7 N . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? N5 N5 N . 0 . ? C2 C2 C . 0 . ? C6 C6 C . 0 . ? N13 N13 N . 0 . ? O15 O15 O . 0 . ? N11 N11 N . 0 . ? C9 C9 C . 0 . ? N17 N17 N . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H10 H10 H . 0 . ? H12 H12 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H201 H201 H . 0 . ? H202 H202 H . 0 . ? H203 H203 H . 0 . ? H13 H13 H . 0 . ? H11 H11 H . 0 . ? H171 H171 H . 0 . ? H172 H172 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 N16 C8 ? ? SING N16 H161 ? ? SING N16 H162 ? ? SING C8 N10 ? ? DOUB C8 C4 ? ? SING N10 O14 ? ? SING N10 H10 ? ? SING O14 N12 ? ? SING N12 C4 ? ? SING N12 H12 ? ? SING C4 C1 ? ? DOUB C1 N3 ? ? SING C1 N7 ? ? SING N3 C2 ? ? SING N7 C18 ? ? SING N7 N5 ? ? SING C18 C19 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C19 C20 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C20 H201 ? ? SING C20 H202 ? ? SING C20 H203 ? ? DOUB N5 C2 ? ? SING C2 C6 ? ? SING C6 N13 ? ? DOUB C6 C9 ? ? SING N13 O15 ? ? SING N13 H13 ? ? SING O15 N11 ? ? SING N11 C9 ? ? SING N11 H11 ? ? SING C9 N17 ? ? SING N17 H171 ? ? SING N17 H172 ? ? 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 $MARCKS_peptides chicken 9031 Eukaryota Metazoa Gallus gallus 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 $MARCKS_peptides 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_S25p-mAb3c3 _Saveframe_category sample _Sample_type solution _Details 'MARCKS peptide phosphorylated at serine 25 in the presence of monoclonal antibody 3C3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MARCKS_peptides 1.2 mM 'natural abundance' $3C3 360 mM 'natural abundance' 'sodium phosphate' 10 mM '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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_S25p-mAb3c3 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_S25p-mAb3c3 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_S25p-mAb3c3 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_S25p-mAb3c3 save_ save_2D_1H-1H_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H-1H_TOCSY _BMRB_pulse_sequence_accession_number . _Details ; Water suppression was achieved using WATERGATE pulse sequence. TOCSY spectra were acquired using MLEV-17 for spin lock, using a mixing time of 70 ms and the spectra were collected with 256 data points in F1 and 2048 points in F2 with 32 transients/t1. ; save_ save_2D_1H-1H_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H-1H_NOESY _BMRB_pulse_sequence_accession_number . _Details 'For NOESY spectra, an optimal mixing time of 300 ms was used, observed in a range of 150-500 ms.' save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 13.7 . mM pH 7.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 13.7 . mM pH 7.2 . pH pressure 1 . atm temperature 278 . 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 water H 1 protons ppm 4.7 internal direct . . . 1.0 stop_ save_ save_chemical_shift_reference_2 _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 water H 1 protons ppm 4.96 internal direct . . . 1.0 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_S25p-mAb3c3-25 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_S25p-mAb3c3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name S25p-3C3 _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 2 2 LYS HA H 4.562 . 1 2 2 2 LYS HB2 H 1.739 . 2 3 2 2 LYS HG2 H 1.366 . 2 4 2 2 LYS HG3 H 1.372 . 2 5 2 2 LYS HD2 H 1.603 . 2 6 2 2 LYS HE2 H 2.899 . 2 7 3 3 PRO HA H 4.360 . 1 8 3 3 PRO HB2 H 2.225 . 2 9 3 3 PRO HG2 H 1.940 . 2 10 3 3 PRO HD2 H 3.880 . 2 11 4 4 GLY H H 8.471 . 1 12 4 4 GLY HA2 H 3.803 . 2 13 4 4 GLY HA3 H 3.884 . 2 14 5 5 GLU H H 8.516 . 1 15 5 5 GLU HA H 4.164 . 1 16 5 5 GLU HB2 H 1.936 . 2 17 5 5 GLU HB3 H 1.851 . 2 18 5 5 GLU HG2 H 2.156 . 2 19 6 6 ALA H H 8.248 . 1 20 6 6 ALA HA H 4.237 . 1 21 6 6 ALA HB H 1.291 . 1 22 6 6 ALA HB H 1.270 . 1 23 7 7 VAL H H 7.993 . 1 24 7 7 VAL HA H 3.975 . 1 25 7 7 VAL HB H 1.944 . 1 26 7 7 VAL HG2 H 0.833 . 2 27 8 8 ALA H H 8.268 . 1 28 8 8 ALA HA H 4.215 . 1 29 8 8 ALA HB H 1.266 . 1 30 9 9 ALA H H 8.152 . 1 31 9 9 ALA HA H 4.237 . 1 32 9 9 ALA HB H 1.270 . 1 33 10 10 SEP H H 8.479 . 1 34 10 10 SEP HA H 4.698 . 1 35 10 10 SEP HB2 H 3.854 . 2 36 10 10 SEP HB3 H 3.994 . 2 37 11 11 PRO HA H 4.317 . 1 38 11 11 PRO HB2 H 2.232 . 2 39 11 11 PRO HB3 H 1.976 . 2 40 11 11 PRO HG2 H 1.928 . 2 41 11 11 PRO HG3 H 1.845 . 2 42 11 11 PRO HD2 H 3.778 . 2 43 11 11 PRO HD3 H 3.565 . 2 44 12 12 SER H H 8.286 . 1 45 12 12 SER HA H 4.656 . 1 46 12 12 SER HB2 H 3.874 . 2 47 12 12 SER HB3 H 3.793 . 2 48 13 13 LYS H H 8.051 . 1 49 13 13 LYS HA H 4.250 . 1 50 13 13 LYS HB3 H 1.809 . 2 51 13 13 LYS HG2 H 1.335 . 2 52 13 13 LYS HG3 H 1.374 . 2 53 13 13 LYS HD2 H 1.569 . 2 54 13 13 LYS HD3 H 1.657 . 2 55 13 13 LYS HE2 H 2.901 . 2 56 13 13 LYS HE3 H 3.055 . 2 57 14 14 ALA H H 7.973 . 1 58 14 14 ALA HA H 4.188 . 1 59 14 14 ALA HB H 1.274 . 1 60 15 15 ASN H H 8.285 . 1 61 15 15 ASN HA H 4.654 . 1 62 15 15 ASN HB2 H 2.692 . 2 63 15 15 ASN HB3 H 2.750 . 1 64 15 15 ASN HD21 H 7.012 . 2 65 15 15 ASN HD22 H 7.509 . 2 66 16 16 GLY H H 8.289 . 1 67 16 16 GLY HA2 H 3.763 . 2 68 16 16 GLY HA3 H 3.822 . 2 69 17 17 GLN H H 8.124 . 1 70 17 17 GLN HA H 4.238 . 1 71 17 17 GLN HB2 H 2.031 . 2 72 17 17 GLN HB3 H 1.874 . 2 73 17 17 GLN HG2 H 2.242 . 2 74 18 18 GLU H H 7.968 . 1 75 18 18 GLU HA H 4.188 . 1 76 18 18 GLU HB2 H 1.944 . 2 77 18 18 GLU HB3 H 1.837 . 2 78 18 18 GLU HG2 H 2.136 . 2 79 18 18 GLU HG3 H 2.214 . 2 80 19 19 ASN H H 8.469 . 1 81 19 19 ASN HA H 4.594 . 1 82 19 19 ASN HB2 H 2.682 . 2 stop_ save_ save_S25p-mAb3Cc3-5 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_S25p-mAb3c3 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_2 _Mol_system_component_name S25p-3C3 _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 2 2 LYS H H 8.294 . 1 2 2 2 LYS HA H 4.610 . 1 3 2 2 LYS HB2 H 1.773 . 2 4 2 2 LYS HB3 H 1.843 . 2 5 2 2 LYS HG2 H 1.415 . 2 6 2 2 LYS HG3 H 1.372 . 2 7 2 2 LYS HD2 H 1.649 . 2 8 2 2 LYS HE2 H 2.927 . 2 9 2 2 LYS HE3 H 2.835 . 2 10 3 3 PRO HA H 4.360 . 1 11 3 3 PRO HB2 H 2.275 . 2 12 3 3 PRO HB3 H 2.249 . 2 13 3 3 PRO HG2 H 2.002 . 2 14 3 3 PRO HG3 H 2.031 . 2 15 3 3 PRO HD2 H 3.937 . 2 16 3 3 PRO HD3 H 3.606 . 1 17 4 4 GLY H H 8.719 . 1 18 4 4 GLY HA2 H 3.914 . 2 19 4 4 GLY HA3 H 3.889 . 2 20 5 5 GLU H H 8.713 . 1 21 5 5 GLU HA H 4.207 . 1 22 5 5 GLU HB2 H 1.981 . 2 23 5 5 GLU HB3 H 1.902 . 1 24 5 5 GLU HG2 H 2.214 . 2 25 5 5 GLU HG3 H 2.285 . 2 26 6 6 ALA H H 8.472 . 9 27 6 6 ALA HA H 4.230 . 9 28 6 6 ALA HB H 1.305 . 1 29 6 6 ALA HB H 1.310 . 1 30 7 7 VAL H H 8.274 . 1 31 7 7 VAL HA H 3.993 . 1 32 7 7 VAL HB H 1.966 . 1 33 7 7 VAL HG1 H 0.877 . 2 34 7 7 VAL HG2 H 0.893 . 1 35 7 7 VAL HG2 H 0.899 . 2 36 8 8 ALA H H 8.524 . 1 37 8 8 ALA HA H 4.258 . 1 38 8 8 ALA HB H 1.308 . 1 39 8 8 ALA HB H 1.310 . 1 40 9 9 ALA H H 8.415 . 1 41 9 9 ALA HA H 4.257 . 1 42 9 9 ALA HB H 1.303 . 1 43 9 9 ALA HB H 1.310 . 1 44 10 10 SEP H H 8.749 . 1 45 10 10 SEP HA H 4.728 . 1 46 10 10 SEP HB2 H 4.045 . 2 47 10 10 SEP HB3 H 3.899 . 2 48 11 11 PRO HA H 4.355 . 1 49 11 11 PRO HB2 H 2.272 . 2 50 11 11 PRO HB3 H 2.014 . 1 51 11 11 PRO HG2 H 1.970 . 1 52 11 11 PRO HG3 H 1.887 . 2 53 11 11 PRO HD2 H 3.833 . 2 54 11 11 PRO HD3 H 3.600 . 2 55 12 12 SER H H 8.484 . 1 56 12 12 SER HA H 4.622 . 1 57 12 12 SER HB2 H 3.908 . 2 58 12 12 SER HB3 H 3.815 . 2 59 13 13 LYS H H 8.300 . 1 60 13 13 LYS HA H 4.257 . 1 61 13 13 LYS HB2 H 1.856 . 2 62 13 13 LYS HB3 H 1.872 . 2 63 13 13 LYS HG2 H 1.409 . 2 64 13 13 LYS HG3 H 1.374 . 2 65 13 13 LYS HD2 H 1.704 . 2 66 13 13 LYS HD3 H 1.616 . 2 67 13 13 LYS HE2 H 2.934 . 2 68 13 13 LYS HE3 H 3.083 . 2 69 14 14 ALA H H 8.169 . 1 70 14 14 ALA HA H 4.254 . 1 71 14 14 ALA HB H 1.320 . 1 72 14 14 ALA HB H 1.310 . 1 73 15 15 ASN H H 8.497 . 1 74 15 15 ASN HA H 4.645 . 1 75 15 15 ASN HB2 H 2.777 . 2 76 15 15 ASN HB3 H 2.789 . 2 77 15 15 ASN HD21 H 7.057 . 2 78 15 15 ASN HD22 H 7.378 . 2 79 16 16 GLY H H 8.484 . 1 80 16 16 GLY HA2 H 3.876 . 1 81 16 16 GLY HA3 H 3.853 . 2 82 17 17 GLN H H 8.305 . 1 83 17 17 GLN HA H 4.261 . 1 84 17 17 GLN HB2 H 2.081 . 2 85 17 17 GLN HB3 H 1.919 . 2 86 17 17 GLN HG2 H 2.292 . 1 87 17 17 GLN HG3 H 2.287 . 2 88 17 17 GLN HE21 H 6.914 . 2 89 17 17 GLN HE22 H 7.677 . 2 90 18 18 GLU H H 8.126 . 1 91 18 18 GLU HA H 4.238 . 1 92 18 18 GLU HB2 H 1.874 . 2 93 18 18 GLU HB3 H 1.976 . 2 94 18 18 GLU HG2 H 2.199 . 2 95 18 18 GLU HG3 H 2.214 . 2 96 19 19 ASN H H 8.710 . 1 97 19 19 ASN HA H 4.651 . 1 98 19 19 ASN HB2 H 2.730 . 2 99 19 19 ASN HB3 H 2.806 . 2 100 19 19 ASN HD21 H 7.200 . 2 101 19 19 ASN HD22 H 7.466 . 2 102 20 20 GLY H H 8.491 . 1 103 20 20 GLY HA2 H 4.060 . 2 104 20 20 GLY HA3 H 4.261 . 2 stop_ save_