data_4747 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Random Coil Chemical Shifts in Acidic 8 M Urea and Their Implementation into NMRView ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schwarzinger Stephan . . 2 Kroon Gerard "J. A." . 3 Foss Ted R. . 4 Wright Peter E. . 5 Dyson "H. Jane" . . stop_ _BMRB_accession_number 4747 _BMRB_flat_file_name bmr4747.str _Entry_type new _Submission_date 2000-05-30 _Accession_date 2000-05-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 22 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 175 '13C chemical shifts' 114 '15N chemical shifts' 20 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Random coil chemical shifts in acidic 8 M urea: implementation of random coil shift data in NMRView ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 20513405 _PubMed_ID 11061227 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schwarzinger Stephan . . 2 Kroon Gerard "J. A." . 3 Foss Ted R. . 4 Wright Peter E. . 5 Dyson "H. Jane" . . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume 18 _Page_first 43 _Page_last 48 _Year 2000 loop_ _Keyword 'random coil' 'chemical shift' CSI peptide denaturant NMRView stop_ save_ ################################## # Molecular system description # ################################## save_GGXGG _Saveframe_category molecular_system _Mol_system_name "Ac-GGXGG-NH2 pentapeptides" _Abbreviation_common GGXGG _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ac-GGAGG-NH2 $Ac-GGAGG-NH2 'Ac-GGC-CGG-NH2 monomer 1' $Ac-GGC-CGG-NH2 'Ac-GGC-CGG-NH2 monomer 2' $Ac-GGC-CGG-NH2 Ac-GGCGG-NH2 $Ac-GGCGG-NH2 Ac-GGDGG-NH2 $Ac-GGDGG-NH2 Ac-GGEGG-NH2 $Ac-GGEGG-NH2 Ac-GGFGG-NH2 $Ac-GGFGG-NH2 Ac-GGGGG-NH2 $Ac-GGGGG-NH2 Ac-GGHGG-NH2 $Ac-GGHGG-NH2 Ac-GGIGG-NH2 $Ac-GGIGG-NH2 Ac-GGKGG-NH2 $Ac-GGKGG-NH2 Ac-GGLGG-NH2 $Ac-GGLGG-NH2 Ac-GGMGG-NH2 $Ac-GGMGG-NH2 Ac-GGNGG-NH2 $Ac-GGNGG-NH2 Ac-GGPtGG-NH2 $Ac-GGPtGG-NH2 Ac-GGPcGG-NH2 $Ac-GGPcGG-NH2 Ac-GGQGG-NH2 $Ac-GGQGG-NH2 Ac-GGRGG-NH2 $Ac-GGRGG-NH2 Ac-GGSGG-NH2 $Ac-GGSGG-NH2 Ac-GGTGG-NH2 $Ac-GGTGG-NH2 Ac-GGVGG-NH2 $Ac-GGVGG-NH2 Ac-GGWGG-NH2 $Ac-GGWGG-NH2 Ac-GGYGG-NH2 $Ac-GGYGG-NH2 stop_ _System_physical_state denatured _System_oligomer_state monomer/dimer _System_paramagnetic no _System_thiol_state 'free and disulfide bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 "Ac-GGC-CGG-NH2 monomer 1" 1 "Ac-GGC-CGG-NH2 monomer 2" stop_ save_ ######################## # Monomeric polymers # ######################## save_Ac-GGAGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGAGG-NH2 _Name_variant . _Abbreviation_common Ac-GGAGG-NH2 _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 5 _Mol_residue_sequence ; XGAGX ; loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 ALA 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGC-CGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGC-CGG-NH2 _Name_variant . _Abbreviation_common Ac-GGC-CGG-NH2 _Mol_thiol_state 'all disulfide bound' _Residue_count 5 _Mol_residue_sequence XGCGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 CYS 5 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGCGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGCGG-NH2 _Name_variant . _Abbreviation_common Ac-GGCGG-NH2 _Mol_thiol_state 'all free' _Residue_count 5 _Mol_residue_sequence XGCGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 CYS 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGDGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGDGG-NH2 _Name_variant . _Abbreviation_common Ac-GGDGG-NH2 _Mol_thiol_state 'not present' _Residue_count 5 _Mol_residue_sequence XGDGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 ASP 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGEGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGEGG-NH2 _Name_variant . _Abbreviation_common Ac-GGEGG-NH2 _Mol_thiol_state 'not present' _Residue_count 5 _Mol_residue_sequence XGEGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 GLU 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGFGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGFGG-NH2 _Name_variant . _Abbreviation_common Ac-GGFGG-NH2 _Mol_thiol_state 'not present' _Residue_count 5 _Mol_residue_sequence XGFGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 PHE 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGGGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGGGG-NH2 _Name_variant . _Abbreviation_common Ac-GGGGG-NH2 _Mol_thiol_state 'not present' _Residue_count 5 _Mol_residue_sequence XGGGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 GLY 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGHGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGHGG-NH2 _Name_variant . _Abbreviation_common Ac-GGHGG-NH2 _Mol_thiol_state 'not present' _Residue_count 5 _Mol_residue_sequence XGHGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 HIS 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGIGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGIGG-NH2 _Name_variant . _Abbreviation_common Ac-GGIGG-NH2 _Mol_thiol_state 'not present' _Residue_count 5 _Mol_residue_sequence XGIGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 ILE 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGKGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGKGG-NH2 _Name_variant . _Abbreviation_common Ac-GGKGG-NH2 _Mol_thiol_state 'not present' _Residue_count 5 _Mol_residue_sequence XGKGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 LYS 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGLGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGLGG-NH2 _Name_variant . _Abbreviation_common Ac-GGLGG-NH2 _Mol_thiol_state 'not present' _Residue_count 5 _Mol_residue_sequence XGLGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 LEU 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGMGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGMGG-NH2 _Name_variant . _Abbreviation_common Ac-GGMGG-NH2 _Mol_thiol_state 'not present' _Residue_count 5 _Mol_residue_sequence XGMGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 MET 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGNGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGNGG-NH2 _Name_variant . _Abbreviation_common Ac-GGNGG-NH2 _Mol_thiol_state 'not present' _Residue_count 5 _Mol_residue_sequence XGNGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 ASN 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGPtGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGPtGG-NH2 _Name_variant . _Abbreviation_common Ac-GGPtGG-NH2 _Mol_thiol_state 'not present' _Details 'Proline is in trans' _Residue_count 5 _Mol_residue_sequence XGPGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 PRO 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGPcGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGPcGG-NH2 _Name_variant . _Abbreviation_common Ac-GGPcGG-NH2 _Mol_thiol_state 'not present' _Details "Proline is in cis" _Residue_count 5 _Mol_residue_sequence XGPGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 PRO 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGQGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGQGG-NH2 _Name_variant . _Abbreviation_common Ac-GGQGG-NH2 _Mol_thiol_state 'not present' _Residue_count 5 _Mol_residue_sequence XGQGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 GLN 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGRGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGRGG-NH2 _Name_variant . _Abbreviation_common Ac-GGRGG-NH2 _Mol_thiol_state 'not present' _Residue_count 5 _Mol_residue_sequence XGRGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 ARG 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGSGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGSGG-NH2 _Name_variant . _Abbreviation_common Ac-GGSGG-NH2 _Mol_thiol_state 'not present' _Residue_count 5 _Mol_residue_sequence XGSGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 SER 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGTGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGTGG-NH2 _Name_variant . _Abbreviation_common Ac-GGTGG-NH2 _Mol_thiol_state 'not present' _Residue_count 5 _Mol_residue_sequence XGTGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 THR 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGVGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGVGG-NH2 _Name_variant . _Abbreviation_common Ac-GGVGG-NH2 _Mol_thiol_state 'not present' _Residue_count 5 _Mol_residue_sequence XGVGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 VAL 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGWGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGWGG-NH2 _Name_variant . _Abbreviation_common Ac-GGWGG-NH2 _Mol_thiol_state 'not present' _Residue_count 5 _Mol_residue_sequence XGWGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 TRP 4 GLY 5 GLY_NH2 stop_ save_ save_Ac-GGYGG-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-GGYGG-NH2 _Name_variant . _Abbreviation_common Ac-GGYGG-NH2 _Mol_thiol_state 'not present' _Residue_count 5 _Mol_residue_sequence XGYGX loop_ _Residue_seq_code _Residue_label 1 GLY_AC 2 GLY 3 TYR 4 GLY 5 GLY_NH2 stop_ save_ ###################### # Polymer residues # ###################### save_GLY_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common glycinamide _Abbreviation_common GLY-NH2 _Name_IUPAC . _BMRB_code GLY_NH2 _PDB_code . _Standard_residue_derivative GLY loop_ _Mol_label _Residue_seq_code $Ac-GGAGG-NH2 5 $Ac-GGC-CGG-NH2 5 $Ac-GGC-CGG-NH2 5 $Ac-GGCGG-NH2 5 $Ac-GGDGG-NH2 5 $Ac-GGEGG-NH2 5 $Ac-GGFGG-NH2 5 $Ac-GGGGG-NH2 5 $Ac-GGHGG-NH2 5 $Ac-GGIGG-NH2 5 $Ac-GGKGG-NH2 5 $Ac-GGLGG-NH2 5 $Ac-GGMGG-NH2 5 $Ac-GGNGG-NH2 5 $Ac-GGPtGG-NH2 5 $Ac-GGPcGG-NH2 5 $Ac-GGQGG-NH2 5 $Ac-GGRGG-NH2 5 $Ac-GGSGG-NH2 5 $Ac-GGTGG-NH2 5 $Ac-GGVGG-NH2 5 $Ac-GGWGG-NH2 5 $Ac-GGYGG-NH2 5 stop_ _Mol_empirical_formula 'C2 H5 N2 O1' _Mol_paramagnetic no _Details ; HT1 is the hydrogen atom that is closest to being in a cis conformation with respect to O. Based on the 1969 IUPAC recommendations case 3.3.3. example iii ; 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 ? ? C C C ? 0 ? ? O O O ? 0 ? ? NT NT N ? 0 ? ? H H H ? 0 ? ? HA2 1HA H ? 0 ? ? HA3 2HA H ? 0 ? ? HT1 1HNT H ? 0 ? ? HT2 2HNT 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 N CA SING N H N H SING CA C CA C SING CA HA2 CA 1HA SING CA HA3 CA 2HA DOUB C O C O SING C NT C NT SING NT HT1 NT 1HNT SING NT HT2 NT 2HNT stop_ _Drawing_ASCII ; H HA3 HT2 | | / ~N-----CA--C--NT | || \ HA2 O HT1 ; save_ save_GLY_AC _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'N-acetyl glycine' _Abbreviation_common Ac-GLY _Name_IUPAC . _BMRB_code GLY_AC _PDB_code . _Standard_residue_derivative GLY loop_ _Mol_label _Residue_seq_code $Ac-GGAGG-NH2 1 $Ac-GGC-CGG-NH2 1 $Ac-GGC-CGG-NH2 1 $Ac-GGCGG-NH2 1 $Ac-GGDGG-NH2 1 $Ac-GGEGG-NH2 1 $Ac-GGFGG-NH2 1 $Ac-GGGGG-NH2 1 $Ac-GGHGG-NH2 1 $Ac-GGIGG-NH2 1 $Ac-GGKGG-NH2 1 $Ac-GGLGG-NH2 1 $Ac-GGMGG-NH2 1 $Ac-GGNGG-NH2 1 $Ac-GGPtGG-NH2 1 $Ac-GGPcGG-NH2 1 $Ac-GGQGG-NH2 1 $Ac-GGRGG-NH2 1 $Ac-GGSGG-NH2 1 $Ac-GGTGG-NH2 1 $Ac-GGVGG-NH2 1 $Ac-GGWGG-NH2 1 $Ac-GGYGG-NH2 1 stop_ _Mol_empirical_formula 'C4 H6 N1 O2' _Mol_paramagnetic no _Details . 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 ? ? C C C ? 0 ? ? C1 ? C ? 0 ? ? C2 ? C ? 0 ? ? O O O ? 0 ? ? O1 ? O ? 0 ? ? H H H ? 0 ? ? HA2 1HA H ? 0 ? ? HA3 2HA H ? 0 ? ? H21 ? H ? 0 ? ? H22 ? H ? 0 ? ? H23 ? 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 N CA SING N H N H SING N C1 N ? SING CA C CA C SING CA HA2 CA 1HA SING CA HA3 CA 2HA DOUB C O C O DOUB C1 O1 ? ? SING C2 C1 ? ? SING H21 C2 ? ? SING H22 C2 ? ? SING H23 C2 ? ? stop_ _Drawing_ASCII ; H23 O HA3 \ || | H22--C2-C1-N-CA--C~ / | | || H21 H HA2 O ; save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide "Ac-GGC-CGG-NH2 monomer 1" 3 CYS SG "Ac-GGC-CGG-NH2 monomer 2" 3 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GGXGG . . . . . . 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 $GGXGG 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_GGXGG _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GGXGG . mM 20 40 . urea 8 M . . . DSS 10 mM . . . HCl 150 mM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance DMX' _Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1D-1H (watergate and presaturation) 1D-13C TOCSY DQF-COSY 15N-HSQC (natural abundance) 13C-HSQC (natural abundance) 13CO-HSQC (natural abundance) ; save_ ####################### # Sample conditions # ####################### save_conditions_GGXGG _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.3 0.05 n/a temperature 293 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_GGXGG _Saveframe_category chemical_shift_reference 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 H 1 'methyl protons' ppm 0.0 internal direct . . . . DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_Ac-GGAGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGAGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 ALA H H 8.35 . 1 2 3 ALA HA H 4.35 . 1 3 3 ALA HB H 1.42 . 1 4 3 ALA C C 178.5 . 1 5 3 ALA CA C 52.82 . 1 6 3 ALA CB C 19.26 . 1 7 3 ALA N N 125 . 1 8 5 GLY_NH2 HT1 H 7.51 . 1 9 5 GLY_NH2 HT2 H 7.16 . 1 stop_ save_ save_chemical_shift_Ac-GGC-CGG-NH2_monomer _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name "Ac-GGC-CGG-NH2 monomer 1" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 CYS H H 8.54 . 1 2 3 CYS HA H 4.76 . 1 3 3 CYS HB2 H 3.29 . 1 4 3 CYS HB3 H 3.02 . 1 5 3 CYS C C 175.5 . 1 6 3 CYS CA C 55.63 . 1 7 3 CYS CB C 41.22 . 1 8 3 CYS N N 118.7 . 1 stop_ save_ save_chemical_shift_Ac-GGCGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGCGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 CYS H H 8.44 . 1 2 3 CYS HA H 4.59 . 1 3 3 CYS HB2 H 2.98 . 1 4 3 CYS HB3 H 2.98 . 1 5 3 CYS C C 175.3 . 1 6 3 CYS CA C 58.63 . 1 7 3 CYS CB C 28.34 . 1 8 3 CYS N N 118.8 . 1 9 5 GLY_NH2 HT1 H 7.53 . 1 10 5 GLY_NH2 HT2 H 7.16 . 1 stop_ save_ save_chemical_shift_Ac-GGDGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGDGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 ASP H H 8.56 . 1 2 3 ASP HA H 4.82 . 1 3 3 ASP HB2 H 2.98 . 1 4 3 ASP HB3 H 2.91 . 1 5 3 ASP C C 175.9 . 1 6 3 ASP CA C 52.99 . 1 7 3 ASP CB C 38.33 . 1 8 3 ASP CG C 177.4 . 1 9 3 ASP N N 119.1 . 1 10 5 GLY_NH2 HT1 H 7.51 . 1 11 5 GLY_NH2 HT2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGEGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGEGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 GLU H H 8.4 . 1 2 3 GLU HA H 4.42 . 1 3 3 GLU HB2 H 2.18 . 1 4 3 GLU HB3 H 2.01 . 1 5 3 GLU HG2 H 2.5 . 1 6 3 GLU HG3 H 2.5 . 1 7 3 GLU C C 176.8 . 1 8 3 GLU CA C 56.09 . 1 9 3 GLU CB C 28.88 . 1 10 3 GLU CG C 32.88 . 1 11 3 GLU CD C 180 . 1 12 3 GLU N N 120.2 . 1 13 5 GLY_NH2 HT1 H 7.52 . 1 14 5 GLY_NH2 HT2 H 7.16 . 1 stop_ save_ save_chemical_shift_Ac-GGFGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGFGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 PHE H H 8.31 . 1 2 3 PHE HA H 4.65 . 1 3 3 PHE HB2 H 3.19 . 1 4 3 PHE HB3 H 3.04 . 1 5 3 PHE HD1 H 7.28 . 1 6 3 PHE HE1 H 7.38 . 1 7 3 PHE HZ H 7.33 . 1 8 3 PHE HE2 H 7.38 . 1 9 3 PHE HD2 H 7.28 . 1 10 3 PHE C C 176.6 . 1 11 3 PHE CA C 58.09 . 1 12 3 PHE CB C 39.75 . 1 13 3 PHE CG C 139.2 . 1 14 3 PHE CD1 C 132 . 1 15 3 PHE CE1 C 131.5 . 1 16 3 PHE CZ C 130 . 1 17 3 PHE CE2 C 131.5 . 1 18 3 PHE CD2 C 132 . 1 19 3 PHE N N 120.7 . 1 20 5 GLY_NH2 HT1 H 7.51 . 1 21 5 GLY_NH2 HT2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGGGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGGGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 GLY H H 8.41 . 1 2 3 GLY HA2 H 4.02 . 2 3 3 GLY C C 174.9 . 1 4 3 GLY CA C 45.39 . 1 5 3 GLY N N 107.5 . 1 6 5 GLY_NH2 HT1 H 7.53 . 1 7 5 GLY_NH2 HT2 H 7.15 . 1 stop_ save_ save_chemical_shift_Ac-GGHGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGHGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 HIS H H 8.56 . 1 2 3 HIS HA H 4.79 . 1 3 3 HIS HB2 H 3.35 . 1 4 3 HIS HB3 H 3.19 . 1 5 3 HIS HE1 H 8.61 . 1 6 3 HIS HD2 H 7.31 . 1 7 3 HIS C C 175.1 . 1 8 3 HIS CA C 55.39 . 1 9 3 HIS CB C 29.12 . 1 10 3 HIS CE1 C 136.4 . 1 11 3 HIS CD2 C 120.2 . 1 12 3 HIS CG C 131.4 . 1 13 3 HIS N N 118.1 . 1 14 5 GLY_NH2 HT1 H 7.55 . 1 15 5 GLY_NH2 HT2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGIGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGIGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 ILE H H 8.17 . 1 2 3 ILE HA H 4.21 . 1 3 3 ILE HB H 1.89 . 1 4 3 ILE HG12 H 1.48 . 1 5 3 ILE HG13 H 1.19 . 1 6 3 ILE HG2 H 0.93 . 1 7 3 ILE HD1 H 0.88 . 1 8 3 ILE C C 177.1 . 1 9 3 ILE CA C 61.62 . 1 10 3 ILE CB C 38.91 . 1 11 3 ILE CG1 C 27.46 . 1 12 3 ILE CG2 C 17.47 . 1 13 3 ILE CD1 C 13.16 . 1 14 3 ILE N N 120.4 . 1 15 5 GLY_NH2 HT1 H 7.52 . 1 16 5 GLY_NH2 HT2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGKGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGKGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 LYS H H 8.36 . 1 2 3 LYS HA H 4.36 . 1 3 3 LYS HB2 H 1.89 . 1 4 3 LYS HB3 H 1.77 . 1 5 3 LYS HG2 H 1.47 . 1 6 3 LYS HG3 H 1.42 . 1 7 3 LYS HD2 H 1.68 . 1 8 3 LYS HD3 H 1.68 . 1 9 3 LYS C C 177.4 . 1 10 3 LYS CA C 56.71 . 1 11 3 LYS CB C 33.21 . 1 12 3 LYS CG C 25.01 . 1 13 3 LYS CD C 29.33 . 1 14 3 LYS CE C 42.35 . 1 15 3 LYS N N 121.6 . 1 16 5 GLY_NH2 HT1 H 7.53 . 1 17 5 GLY_NH2 HT2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGLGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGLGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 LEU H H 8.28 . 1 2 3 LEU HA H 4.38 . 1 3 3 LEU HB2 H 1.67 . 1 4 3 LEU HB3 H 1.62 . 1 5 3 LEU HG H 1.62 . 1 6 3 LEU HD1 H 0.93 . 1 7 3 LEU HD2 H 0.88 . 1 8 3 LEU C C 178.2 . 1 9 3 LEU CA C 55.47 . 1 10 3 LEU CB C 42.46 . 1 11 3 LEU CG C 27.11 . 1 12 3 LEU CD1 C 24.99 . 1 13 3 LEU CD2 C 23.32 . 1 14 3 LEU N N 122.4 . 1 15 5 GLY_NH2 HT1 H 7.52 . 1 16 5 GLY_NH2 HT2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGMGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGMGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 MET H H 8.42 . 1 2 3 MET HA H 4.52 . 1 3 3 MET HB2 H 2.15 . 1 4 3 MET HB3 H 2.03 . 1 5 3 MET HG2 H 2.63 . 1 6 3 MET HG3 H 2.64 . 1 7 3 MET HE H 2.11 . 1 8 3 MET C C 177.1 . 1 9 3 MET CA C 55.77 . 1 10 3 MET CB C 32.94 . 1 11 3 MET CG C 32.25 . 1 12 3 MET CE C 16.96 . 1 13 3 MET N N 120.3 . 1 14 5 GLY_NH2 HT1 H 7.53 . 1 15 5 GLY_NH2 HT2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGNGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGNGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 ASN H H 8.51 . 1 2 3 ASN HA H 4.79 . 1 3 3 ASN HB2 H 2.88 . 1 4 3 ASN HB3 H 2.81 . 1 5 3 ASN HD21 H 7.59 . 1 6 3 ASN HD22 H 7.01 . 1 7 3 ASN C C 176.1 . 1 8 3 ASN CA C 53.33 . 1 9 3 ASN CB C 39.09 . 1 10 3 ASN CG C 177.3 . 1 11 3 ASN N N 119 . 1 12 5 GLY_NH2 HT1 H 7.51 . 1 13 5 GLY_NH2 HT2 H 7.18 . 1 stop_ save_ save_chemical_shift_Ac-GGPtGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGPtGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 PRO HA H 4.45 . 1 2 3 PRO HB2 H 2.29 . 1 3 3 PRO HB3 H 1.99 . 1 4 3 PRO HG2 H 2.04 . 1 5 3 PRO HG3 H 2.04 . 1 6 3 PRO HD2 H 3.67 . 1 7 3 PRO HD3 H 3.61 . 1 8 3 PRO C C 177.8 . 1 9 3 PRO CA C 63.7 . 1 10 3 PRO CB C 32.22 . 1 11 3 PRO CG C 27.32 . 1 12 3 PRO CD C 49.81 . 1 13 5 GLY_NH2 HT1 H 7.5 . 1 14 5 GLY_NH2 HT2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGPcGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGPcGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 PRO HA H 4.6 . 1 2 3 PRO HB2 H 2.39 . 1 3 3 PRO HB3 H 2.18 . 1 4 3 PRO HG2 H 1.95 . 1 5 3 PRO HG3 H 1.88 . 1 6 3 PRO HD2 H 3.6 . 1 7 3 PRO HD3 H 3.54 . 1 8 3 PRO CA C 63 . 1 9 3 PRO CB C 34.8 . 1 10 3 PRO CG C 24.9 . 1 11 3 PRO CD C 50.4 . 1 stop_ save_ save_chemical_shift_Ac-GGQGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGQGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 GLN H H 8.44 . 1 2 3 GLN HA H 4.38 . 1 3 3 GLN HB2 H 2.17 . 1 4 3 GLN HB3 H 2.01 . 1 5 3 GLN HG2 H 2.39 . 1 6 3 GLN HG3 H 2.39 . 1 7 3 GLN HE21 H 7.5 . 1 8 3 GLN HE22 H 6.91 . 1 9 3 GLN C C 176.8 . 1 10 3 GLN CA C 56.22 . 1 11 3 GLN CB C 29.53 . 1 12 3 GLN CG C 33.96 . 1 13 3 GLN CD C 180.5 . 1 14 3 GLN N N 120.5 . 1 15 5 GLN_NH2 HT1 H 7.53 . 1 16 5 GLN_NH2 HT2 H 7.16 . 1 stop_ save_ save_chemical_shift_Ac-GGRGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGRGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 ARG H H 8.39 . 1 2 3 ARG HA H 4.38 . 1 3 3 ARG HB2 H 1.91 . 1 4 3 ARG HB3 H 1.79 . 1 5 3 ARG HG2 H 1.68 . 1 6 3 ARG HG3 H 1.64 . 1 7 3 ARG HD2 H 3.2 . 1 8 3 ARG HD3 H 3.2 . 1 9 3 ARG HE H 7.2 . 1 10 3 ARG C C 177.1 . 1 11 3 ARG CA C 56.48 . 1 12 3 ARG CB C 30.93 . 1 13 3 ARG CG C 27.33 . 1 14 3 ARG CD C 43.55 . 1 15 3 ARG CZ C 159.7 . 1 16 3 ARG N N 121.2 . 1 17 5 GLN_NH2 HT1 H 7.53 . 1 18 5 GLN_NH2 HT2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGSGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGSGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 SER H H 8.43 . 1 2 3 SER HA H 4.51 . 1 3 3 SER HB2 H 3.95 . 1 4 3 SER HB3 H 3.9 . 1 5 3 SER C C 175.4 . 1 6 3 SER CA C 58.67 . 1 7 3 SER CB C 64.06 . 1 8 3 SER N N 115.5 . 1 9 5 GLN_NH2 HT1 H 7.52 . 1 10 5 GLN_NH2 HT2 H 7.16 . 1 stop_ save_ save_chemical_shift_Ac-GGTGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGTGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 THR H H 8.25 . 1 2 3 THR HA H 4.43 . 1 3 3 THR HB H 4.33 . 1 4 3 THR HG2 H 1.22 . 1 5 3 THR C C 175.6 . 1 6 3 THR CA C 62.01 . 1 7 3 THR CB C 70.01 . 1 8 3 THR CG2 C 21.6 . 1 9 3 THR N N 112 . 1 10 5 GLY_NH2 HT1 H 7.53 . 1 11 5 GLY_NH2 HT2 H 7.16 . 1 stop_ save_ save_chemical_shift_Ac-GGVGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGVGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 VAL H H 8.16 . 1 2 3 VAL HA H 4.16 . 1 3 3 VAL HB H 2.11 . 1 4 3 VAL HG1 H 0.96 . 1 5 3 VAL HG2 H 0.96 . 1 6 3 VAL C C 177 . 1 7 3 VAL CA C 62.61 . 1 8 3 VAL CB C 32.82 . 1 9 3 VAL CG1 C 21.11 . 1 10 3 VAL CG2 C 20.34 . 1 11 3 VAL N N 119.3 . 1 12 5 GLY_NH2 HT1 H 7.52 . 1 13 5 GLY_NH2 HT2 H 7.17 . 1 stop_ save_ save_chemical_shift_Ac-GGWGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGWGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 TRP H H 8.22 . 1 2 3 TRP HA H 4.7 . 1 3 3 TRP HB2 H 3.34 . 1 4 3 TRP HB3 H 3.25 . 1 5 3 TRP HE1 H 10.63 . 1 6 3 TRP HD1 H 7.28 . 1 7 3 TRP HE3 H 7.65 . 1 8 3 TRP HZ3 H 7.18 . 1 9 3 TRP HH2 H 7.26 . 1 10 3 TRP HZ2 H 7.51 . 1 11 3 TRP C C 177.1 . 1 12 3 TRP CA C 57.6 . 1 13 3 TRP CB C 29.75 . 1 14 3 TRP CD1 C 127.4 . 1 15 3 TRP CG C 111.7 . 1 16 3 TRP CE3 C 122.2 . 1 17 3 TRP CZ3 C 124.8 . 1 18 3 TRP CH2 C 121.1 . 1 19 3 TRP CZ2 C 114.8 . 1 20 3 TRP CE2 C 139 . 1 21 3 TRP CD2 C 129.6 . 1 22 3 TRP N N 122.1 . 1 23 5 GLY_NH2 HT1 H 7.44 . 1 24 5 GLY_NH2 HT2 H 7.14 . 1 stop_ save_ save_chemical_shift_Ac-GGYGG-NH2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_GGXGG stop_ _Sample_conditions_label $conditions_GGXGG _Chem_shift_reference_set_label $chemical_shift_reference_GGXGG _Mol_system_component_name Ac-GGYGG-NH2 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 TYR H H 8.26 . 1 2 3 TYR HA H 4.58 . 1 3 3 TYR HB2 H 3.09 . 1 4 3 TYR HB3 H 2.97 . 1 5 3 TYR HD1 H 7.15 . 1 6 3 TYR HE1 H 6.86 . 1 7 3 TYR HE2 H 6.86 . 1 8 3 TYR HD2 H 7.15 . 1 9 3 TYR C C 176.7 . 1 10 3 TYR CA C 58.28 . 1 11 3 TYR CB C 38.94 . 1 12 3 TYR CG C 130.8 . 1 13 3 TYR CD1 C 133.3 . 1 14 3 TYR CE1 C 118.3 . 1 15 3 TYR CZ C 157.5 . 1 16 3 TYR CE2 C 118.3 . 1 17 3 TYR CD2 C 133.3 . 1 18 3 TYR N N 120.9 . 1 19 5 GLY_NH2 HT1 H 7.5 . 1 20 5 GLY_NH2 HT2 H 7.17 . 1 stop_ save_