data_6623 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments for Proinsulin C-Peptide ; _BMRB_accession_number 6623 _BMRB_flat_file_name bmr6623.str _Entry_type original _Submission_date 2005-05-10 _Accession_date 2005-05-10 _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 Munte Claudia E. . 2 Vilela Luciano . . 3 Kalbitzer Hans R. . 4 Garratt Richard C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 488 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-11-01 original author . stop_ _Original_release_date 2005-11-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of Human Proinsulin C-Peptide' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16098208 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Munte Claudia E. . 2 Vilela Luciano . . 3 Kalbitzer Hans R. . 4 Garratt Richard C. . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume 272 _Journal_issue 16 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4284 _Page_last 4293 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name C-peptide _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label C-peptide $C-peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_C-peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C-peptide _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; EAEDLQVGQVELGGGPGAGS LQPLALEGSLQ ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ALA 3 GLU 4 ASP 5 LEU 6 GLN 7 VAL 8 GLY 9 GLN 10 VAL 11 GLU 12 LEU 13 GLY 14 GLY 15 GLY 16 PRO 17 GLY 18 ALA 19 GLY 20 SER 21 LEU 22 GLN 23 PRO 24 LEU 25 ALA 26 LEU 27 GLU 28 GLY 29 SER 30 LEU 31 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 16608 Proinsulin 100.00 86 100.00 100.00 3.41e-10 PDB 1T0C "Solution Structure Of Human Proinsulin C-Peptide" 100.00 31 100.00 100.00 1.53e-09 PDB 2KQP "Nmr Structure Of Proinsulin" 100.00 86 100.00 100.00 3.41e-10 DBJ BAH59081 "human M-proinsulin [synthetic construct]" 100.00 87 100.00 100.00 2.79e-10 DBJ BAJ17943 "insulin [synthetic construct]" 100.00 110 100.00 100.00 6.70e-10 EMBL CAA23424 "unnamed protein product [synthetic construct]" 100.00 87 100.00 100.00 2.79e-10 EMBL CAA23828 "preproinsulin [Homo sapiens]" 100.00 110 100.00 100.00 6.70e-10 EMBL CAA24707 "insulin C chain [synthetic construct]" 100.00 35 100.00 100.00 7.16e-10 EMBL CAA43403 "Preproinsulin [Pan troglodytes]" 100.00 110 100.00 100.00 6.56e-10 EMBL CAA49913 "pre-proinsulin [Homo sapiens]" 100.00 110 100.00 100.00 6.70e-10 GB AAA59172 "insulin [Homo sapiens]" 100.00 110 100.00 100.00 6.70e-10 GB AAA59173 "insulin [Homo sapiens]" 100.00 110 100.00 100.00 6.70e-10 GB AAA72172 "synthetic preproinsulin [synthetic construct]" 100.00 114 100.00 100.00 7.07e-10 GB AAA72531 "proinsulin [synthetic construct]" 100.00 87 100.00 100.00 2.79e-10 GB AAH05255 "Insulin [Homo sapiens]" 100.00 110 100.00 100.00 6.70e-10 PRF 0601246A insulin,prepro 100.00 110 100.00 100.00 6.70e-10 REF NP_000198 "insulin preproprotein [Homo sapiens]" 100.00 110 100.00 100.00 6.70e-10 REF NP_001008996 "insulin preproprotein [Pan troglodytes]" 100.00 110 100.00 100.00 6.56e-10 REF NP_001172026 "insulin preproprotein [Homo sapiens]" 100.00 110 100.00 100.00 6.70e-10 REF NP_001172027 "insulin preproprotein [Homo sapiens]" 100.00 110 100.00 100.00 6.70e-10 REF NP_001278826 "insulin preproprotein [Homo sapiens]" 100.00 110 100.00 100.00 6.70e-10 SP P01308 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor [Homo" 100.00 110 100.00 100.00 6.70e-10 SP P30410 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor [Pan " 100.00 110 100.00 100.00 6.56e-10 SP Q6YK33 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor [Gori" 100.00 110 100.00 100.00 6.70e-10 SP Q8HXV2 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor [Pong" 100.00 110 100.00 100.00 7.20e-10 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $C-peptide Human 9606 Eukaryota Metazoa Homo sapiens 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 $C-peptide 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-peptide 6 mM . D2O 5 % . H2O 95 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-peptide 3 mM . TFE-d2 50 % . H2O 50 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-peptide 1.2 mM . TFE-d2 80 % . H2O 20 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_COSY _Saveframe_category NMR_applied_experiment _Experiment_name COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 pH temperature 283 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 H 1 'methyl protons' ppm 0 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name C-peptide _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 GLU HA H 3.99 0.02 1 2 1 1 GLU HB2 H 2.15 0.02 1 3 1 1 GLU HB3 H 2.05 0.02 1 4 1 1 GLU HG2 H 2.39 0.02 1 5 1 1 GLU HG3 H 2.39 0.02 1 6 2 2 ALA HA H 4.30 0.02 1 7 2 2 ALA HB H 1.41 0.02 1 8 3 3 GLU H H 8.71 0.02 1 9 3 3 GLU HA H 4.22 0.02 1 10 3 3 GLU HB2 H 2.02 0.02 1 11 3 3 GLU HB3 H 1.94 0.02 1 12 3 3 GLU HG2 H 2.27 0.02 1 13 3 3 GLU HG3 H 2.27 0.02 1 14 4 4 ASP H H 8.46 0.02 1 15 4 4 ASP HA H 4.57 0.02 1 16 4 4 ASP HB2 H 2.72 0.02 1 17 4 4 ASP HB3 H 2.61 0.02 1 18 5 5 LEU H H 8.25 0.02 1 19 5 5 LEU HA H 4.31 0.02 1 20 5 5 LEU HB2 H 1.64 0.02 1 21 5 5 LEU HB3 H 1.58 0.02 2 22 5 5 LEU HG H 1.58 0.02 1 23 5 5 LEU HD1 H 0.92 0.02 1 24 5 5 LEU HD2 H 0.85 0.02 1 25 6 6 GLN H H 8.47 0.02 1 26 6 6 GLN HA H 4.34 0.02 1 27 6 6 GLN HB2 H 2.10 0.02 1 28 6 6 GLN HB3 H 1.99 0.02 1 29 6 6 GLN HG2 H 2.35 0.02 1 30 6 6 GLN HG3 H 2.35 0.02 1 31 6 6 GLN HE21 H 7.65 0.02 1 32 6 6 GLN HE22 H 6.91 0.02 1 33 7 7 VAL H H 8.22 0.02 1 34 7 7 VAL HA H 4.08 0.02 1 35 7 7 VAL HB H 2.08 0.02 1 36 7 7 VAL HG1 H 0.94 0.02 2 37 7 7 VAL HG2 H 0.94 0.02 2 38 8 8 GLY H H 8.63 0.02 1 39 8 8 GLY HA2 H 3.95 0.02 1 40 8 8 GLY HA3 H 3.95 0.02 1 41 9 9 GLN H H 8.31 0.02 1 42 9 9 GLN HA H 4.36 0.02 1 43 9 9 GLN HB2 H 2.10 0.02 1 44 9 9 GLN HB3 H 1.98 0.02 1 45 9 9 GLN HG2 H 2.34 0.02 1 46 9 9 GLN HG3 H 2.34 0.02 1 47 9 9 GLN HE21 H 7.66 0.02 1 48 9 9 GLN HE22 H 6.92 0.02 1 49 10 10 VAL H H 8.31 0.02 1 50 10 10 VAL HA H 4.08 0.02 1 51 10 10 VAL HB H 2.04 0.02 1 52 10 10 VAL HG1 H 0.92 0.02 2 53 10 10 VAL HG2 H 0.92 0.02 2 54 11 11 GLU H H 8.65 0.02 1 55 11 11 GLU HA H 4.30 0.02 1 56 11 11 GLU HB2 H 2.01 0.02 1 57 11 11 GLU HB3 H 1.98 0.02 1 58 11 11 GLU HG2 H 2.25 0.02 1 59 11 11 GLU HG3 H 2.25 0.02 1 60 12 12 LEU H H 8.52 0.02 1 61 12 12 LEU HA H 4.34 0.02 1 62 12 12 LEU HB2 H 1.67 0.02 1 63 12 12 LEU HB3 H 1.60 0.02 1 64 12 12 LEU HG H 1.67 0.02 1 65 12 12 LEU HD1 H 0.92 0.02 1 66 12 12 LEU HD2 H 0.85 0.02 1 67 13 13 GLY H H 8.61 0.02 1 68 13 13 GLY HA2 H 3.97 0.02 1 69 13 13 GLY HA3 H 3.97 0.02 1 70 14 14 GLY H H 8.39 0.02 1 71 14 14 GLY HA2 H 3.98 0.02 1 72 14 14 GLY HA3 H 3.98 0.02 1 73 15 15 GLY H H 8.31 0.02 1 74 15 15 GLY HA2 H 4.12 0.02 1 75 15 15 GLY HA3 H 4.12 0.02 1 76 16 16 PRO HA H 4.43 0.02 1 77 16 16 PRO HB2 H 2.28 0.02 1 78 16 16 PRO HB3 H 1.98 0.02 1 79 16 16 PRO HG2 H 2.04 0.02 1 80 16 16 PRO HG3 H 2.04 0.02 1 81 16 16 PRO HD2 H 3.67 0.02 1 82 16 16 PRO HD3 H 3.62 0.02 1 83 17 17 GLY H H 8.66 0.02 1 84 17 17 GLY HA2 H 3.95 0.02 1 85 17 17 GLY HA3 H 3.95 0.02 1 86 18 18 ALA H H 8.26 0.02 1 87 18 18 ALA HA H 4.29 0.02 1 88 18 18 ALA HB H 1.40 0.02 1 89 19 19 GLY H H 8.55 0.02 1 90 19 19 GLY HA2 H 3.97 0.02 1 91 19 19 GLY HA3 H 3.97 0.02 1 92 20 20 SER H H 8.19 0.02 1 93 20 20 SER HA H 4.44 0.02 1 94 20 20 SER HB2 H 3.86 0.02 1 95 20 20 SER HB3 H 3.86 0.02 1 96 21 21 LEU H H 8.38 0.02 1 97 21 21 LEU HA H 4.37 0.02 1 98 21 21 LEU HB2 H 1.63 0.02 1 99 21 21 LEU HB3 H 1.58 0.02 1 100 21 21 LEU HG H 1.63 0.02 1 101 21 21 LEU HD1 H 0.92 0.02 1 102 21 21 LEU HD2 H 0.85 0.02 1 103 22 22 GLN H H 8.39 0.02 1 104 22 22 GLN HA H 4.60 0.02 1 105 22 22 GLN HB2 H 2.09 0.02 1 106 22 22 GLN HB3 H 1.93 0.02 1 107 22 22 GLN HG2 H 2.38 0.02 1 108 22 22 GLN HG3 H 2.38 0.02 1 109 22 22 GLN HE21 H 7.61 0.02 1 110 22 22 GLN HE22 H 6.93 0.02 1 111 23 23 PRO HA H 4.40 0.02 1 112 23 23 PRO HB2 H 2.30 0.02 1 113 23 23 PRO HB3 H 1.89 0.02 1 114 23 23 PRO HG2 H 2.01 0.02 1 115 23 23 PRO HG3 H 2.01 0.02 1 116 23 23 PRO HD2 H 3.77 0.02 1 117 23 23 PRO HD3 H 3.65 0.02 1 118 24 24 LEU H H 8.43 0.02 1 119 24 24 LEU HA H 4.28 0.02 1 120 24 24 LEU HB2 H 1.56 0.02 1 121 24 24 LEU HB3 H 1.56 0.02 1 122 24 24 LEU HG H 1.56 0.02 1 123 24 24 LEU HD1 H 0.93 0.02 1 124 24 24 LEU HD2 H 0.88 0.02 1 125 25 25 ALA H H 8.36 0.02 1 126 25 25 ALA HA H 4.31 0.02 1 127 25 25 ALA HB H 1.37 0.02 1 128 26 26 LEU H H 8.32 0.02 1 129 26 26 LEU HA H 4.33 0.02 1 130 26 26 LEU HB2 H 1.64 0.02 1 131 26 26 LEU HB3 H 1.57 0.02 1 132 26 26 LEU HG H 1.64 0.02 1 133 26 26 LEU HD1 H 0.92 0.02 1 134 26 26 LEU HD2 H 0.86 0.02 1 135 27 27 GLU H H 8.54 0.02 1 136 27 27 GLU HA H 4.25 0.02 1 137 27 27 GLU HB2 H 2.05 0.02 1 138 27 27 GLU HB3 H 1.99 0.02 1 139 27 27 GLU HG2 H 2.27 0.02 1 140 27 27 GLU HG3 H 2.27 0.02 1 141 28 28 GLY H H 8.56 0.02 1 142 28 28 GLY HA2 H 3.98 0.02 1 143 28 28 GLY HA3 H 3.98 0.02 1 144 29 29 SER H H 8.24 0.02 1 145 29 29 SER HA H 4.45 0.02 1 146 29 29 SER HB2 H 3.88 0.02 1 147 29 29 SER HB3 H 3.88 0.02 1 148 30 30 LEU H H 8.43 0.02 1 149 30 30 LEU HA H 4.40 0.02 1 150 30 30 LEU HB2 H 1.65 0.02 1 151 30 30 LEU HB3 H 1.65 0.02 1 152 30 30 LEU HG H 1.65 0.02 1 153 30 30 LEU HD1 H 0.93 0.02 1 154 30 30 LEU HD2 H 0.86 0.02 1 155 31 31 GLN H H 7.97 0.02 1 156 31 31 GLN HA H 4.14 0.02 1 157 31 31 GLN HB2 H 2.12 0.02 1 158 31 31 GLN HB3 H 1.91 0.02 1 159 31 31 GLN HG2 H 2.29 0.02 1 160 31 31 GLN HG3 H 2.29 0.02 1 161 31 31 GLN HE21 H 7.58 0.02 1 162 31 31 GLN HE22 H 6.87 0.02 1 stop_ save_ save_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name C-peptide _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 GLU HA H 4.08 0.02 1 2 1 1 GLU HB2 H 2.31 0.02 1 3 1 1 GLU HB3 H 2.14 0.02 1 4 1 1 GLU HG2 H 2.52 0.02 1 5 1 1 GLU HG3 H 2.52 0.02 1 6 2 2 ALA H H 9.00 0.02 1 7 2 2 ALA HA H 4.23 0.02 1 8 2 2 ALA HB H 1.50 0.02 1 9 3 3 GLU H H 9.13 0.02 1 10 3 3 GLU HA H 4.16 0.02 1 11 3 3 GLU HB2 H 2.06 0.02 1 12 3 3 GLU HB3 H 2.06 0.02 1 13 3 3 GLU HG2 H 2.43 0.02 1 14 3 3 GLU HG3 H 2.34 0.02 1 15 4 4 ASP H H 8.25 0.02 1 16 4 4 ASP HA H 4.55 0.02 1 17 4 4 ASP HB2 H 2.78 0.02 1 18 4 4 ASP HB3 H 2.74 0.02 1 19 5 5 LEU H H 7.82 0.02 1 20 5 5 LEU HA H 4.32 0.02 1 21 5 5 LEU HB2 H 1.79 0.02 1 22 5 5 LEU HB3 H 1.66 0.02 1 23 5 5 LEU HG H 1.67 0.02 1 24 5 5 LEU HD1 H 0.97 0.02 1 25 5 5 LEU HD2 H 0.90 0.02 1 26 6 6 GLN H H 8.11 0.02 1 27 6 6 GLN HA H 4.35 0.02 1 28 6 6 GLN HB2 H 2.21 0.02 1 29 6 6 GLN HB3 H 2.11 0.02 1 30 6 6 GLN HG2 H 2.44 0.02 1 31 6 6 GLN HG3 H 2.40 0.02 1 32 6 6 GLN HE21 H 7.41 0.02 1 33 6 6 GLN HE22 H 6.71 0.02 1 34 7 7 VAL H H 7.99 0.02 1 35 7 7 VAL HA H 3.99 0.02 1 36 7 7 VAL HB H 2.15 0.02 1 37 7 7 VAL HG1 H 1.05 0.02 1 38 7 7 VAL HG2 H 1.00 0.02 1 39 8 8 GLY H H 8.31 0.02 1 40 8 8 GLY HA2 H 3.97 0.02 1 41 8 8 GLY HA3 H 3.97 0.02 1 42 9 9 GLN H H 8.07 0.02 1 43 9 9 GLN HA H 4.30 0.02 1 44 9 9 GLN HB2 H 2.15 0.02 1 45 9 9 GLN HB3 H 2.15 0.02 1 46 9 9 GLN HG2 H 2.42 0.02 1 47 9 9 GLN HG3 H 2.42 0.02 1 48 9 9 GLN HE21 H 7.44 0.02 1 49 9 9 GLN HE22 H 6.66 0.02 1 50 10 10 VAL H H 8.02 0.02 1 51 10 10 VAL HA H 3.95 0.02 1 52 10 10 VAL HB H 2.17 0.02 1 53 10 10 VAL HG1 H 1.03 0.02 1 54 10 10 VAL HG2 H 0.97 0.02 1 55 11 11 GLU H H 8.55 0.02 1 56 11 11 GLU HA H 4.27 0.02 1 57 11 11 GLU HB2 H 2.07 0.02 1 58 11 11 GLU HB3 H 2.07 0.02 1 59 11 11 GLU HG2 H 2.34 0.02 1 60 11 11 GLU HG3 H 2.34 0.02 1 61 12 12 LEU H H 8.12 0.02 1 62 12 12 LEU HA H 4.37 0.02 1 63 12 12 LEU HB2 H 1.78 0.02 1 64 12 12 LEU HB3 H 1.65 0.02 1 65 12 12 LEU HG H 1.72 0.02 1 66 12 12 LEU HD1 H 0.95 0.02 1 67 12 12 LEU HD2 H 0.91 0.02 1 68 13 13 GLY H H 8.20 0.02 1 69 13 13 GLY HA2 H 4.01 0.02 1 70 13 13 GLY HA3 H 4.01 0.02 1 71 14 14 GLY H H 8.17 0.02 1 72 14 14 GLY HA2 H 4.02 0.02 1 73 14 14 GLY HA3 H 4.02 0.02 1 74 15 15 GLY H H 8.13 0.02 1 75 15 15 GLY HA2 H 4.22 0.02 1 76 15 15 GLY HA3 H 4.03 0.02 1 77 16 16 PRO HA H 4.43 0.02 1 78 16 16 PRO HB2 H 2.30 0.02 1 79 16 16 PRO HB3 H 2.03 0.02 1 80 16 16 PRO HG2 H 2.11 0.02 1 81 16 16 PRO HG3 H 2.07 0.02 1 82 16 16 PRO HD2 H 3.72 0.02 1 83 16 16 PRO HD3 H 3.59 0.02 1 84 17 17 GLY H H 8.48 0.02 1 85 17 17 GLY HA2 H 3.97 0.02 1 86 17 17 GLY HA3 H 3.97 0.02 1 87 18 18 ALA H H 8.09 0.02 1 88 18 18 ALA HA H 4.28 0.02 1 89 18 18 ALA HB H 1.47 0.02 1 90 19 19 GLY H H 8.43 0.02 1 91 19 19 GLY HA2 H 4.01 0.02 1 92 19 19 GLY HA3 H 3.98 0.02 1 93 20 20 SER H H 8.01 0.02 1 94 20 20 SER HA H 4.49 0.02 1 95 20 20 SER HB2 H 3.98 0.02 1 96 20 20 SER HB3 H 3.93 0.02 1 97 21 21 LEU H H 7.98 0.02 1 98 21 21 LEU HA H 4.46 0.02 1 99 21 21 LEU HB2 H 1.75 0.02 1 100 21 21 LEU HB3 H 1.69 0.02 1 101 21 21 LEU HG H 1.75 0.02 1 102 21 21 LEU HD1 H 0.95 0.02 1 103 21 21 LEU HD2 H 0.90 0.02 1 104 22 22 GLN H H 8.03 0.02 1 105 22 22 GLN HA H 4.51 0.02 1 106 22 22 GLN HB2 H 2.17 0.02 1 107 22 22 GLN HB3 H 2.09 0.02 1 108 22 22 GLN HG2 H 2.43 0.02 1 109 22 22 GLN HG3 H 2.43 0.02 1 110 22 22 GLN HE21 H 7.35 0.02 1 111 22 22 GLN HE22 H 6.63 0.02 1 112 23 23 PRO HA H 4.35 0.02 1 113 23 23 PRO HB2 H 2.36 0.02 1 114 23 23 PRO HB3 H 1.93 0.02 1 115 23 23 PRO HG2 H 2.13 0.02 1 116 23 23 PRO HG3 H 2.01 0.02 1 117 23 23 PRO HD2 H 3.76 0.02 1 118 23 23 PRO HD3 H 3.70 0.02 1 119 24 24 LEU H H 7.76 0.02 1 120 24 24 LEU HA H 4.25 0.02 1 121 24 24 LEU HB2 H 1.81 0.02 1 122 24 24 LEU HB3 H 1.63 0.02 1 123 24 24 LEU HG H 1.70 0.02 1 124 24 24 LEU HD1 H 0.98 0.02 1 125 24 24 LEU HD2 H 0.92 0.02 1 126 25 25 ALA H H 7.97 0.02 1 127 25 25 ALA HA H 4.23 0.02 1 128 25 25 ALA HB H 1.48 0.02 1 129 26 26 LEU H H 7.97 0.02 1 130 26 26 LEU HA H 4.24 0.02 1 131 26 26 LEU HB2 H 1.76 0.02 1 132 26 26 LEU HB3 H 1.70 0.02 2 133 26 26 LEU HG H 1.70 0.02 1 134 26 26 LEU HD1 H 0.94 0.02 1 135 26 26 LEU HD2 H 0.92 0.02 1 136 27 27 GLU H H 8.31 0.02 1 137 27 27 GLU HA H 4.15 0.02 1 138 27 27 GLU HB2 H 2.14 0.02 1 139 27 27 GLU HB3 H 2.14 0.02 1 140 27 27 GLU HG2 H 2.36 0.02 1 141 27 27 GLU HG3 H 2.36 0.02 1 142 28 28 GLY H H 8.33 0.02 1 143 28 28 GLY HA2 H 3.99 0.02 1 144 28 28 GLY HA3 H 3.99 0.02 1 145 29 29 SER H H 8.04 0.02 1 146 29 29 SER HA H 4.51 0.02 1 147 29 29 SER HB2 H 4.04 0.02 1 148 29 29 SER HB3 H 3.99 0.02 1 149 30 30 LEU H H 7.85 0.02 1 150 30 30 LEU HA H 4.46 0.02 1 151 30 30 LEU HB2 H 1.77 0.02 1 152 30 30 LEU HB3 H 1.68 0.02 1 153 30 30 LEU HG H 1.77 0.02 1 154 30 30 LEU HD1 H 0.95 0.02 1 155 30 30 LEU HD2 H 0.90 0.02 1 156 31 31 GLN H H 7.61 0.02 1 157 31 31 GLN HA H 4.20 0.02 1 158 31 31 GLN HB2 H 2.21 0.02 1 159 31 31 GLN HB3 H 2.00 0.02 1 160 31 31 GLN HG2 H 2.40 0.02 1 161 31 31 GLN HG3 H 2.36 0.02 1 162 31 31 GLN HE21 H 7.52 0.02 1 163 31 31 GLN HE22 H 6.67 0.02 1 stop_ save_ save_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name C-peptide _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 GLU HA H 4.04 0.02 1 2 1 1 GLU HB2 H 2.31 0.02 1 3 1 1 GLU HB3 H 2.13 0.02 1 4 1 1 GLU HG2 H 2.56 0.02 1 5 1 1 GLU HG3 H 2.56 0.02 1 6 2 2 ALA H H 8.87 0.02 1 7 2 2 ALA HA H 4.16 0.02 1 8 2 2 ALA HB H 1.51 0.02 1 9 3 3 GLU H H 9.44 0.02 1 10 3 3 GLU HA H 4.07 0.02 1 11 3 3 GLU HB2 H 2.05 0.02 1 12 3 3 GLU HB3 H 2.05 0.02 1 13 3 3 GLU HG2 H 2.50 0.02 1 14 3 3 GLU HG3 H 2.34 0.02 1 15 4 4 ASP H H 8.19 0.02 1 16 4 4 ASP HA H 4.47 0.02 1 17 4 4 ASP HB2 H 2.76 0.02 1 18 4 4 ASP HB3 H 2.76 0.02 1 19 5 5 LEU H H 7.64 0.02 1 20 5 5 LEU HA H 4.28 0.02 1 21 5 5 LEU HB2 H 1.86 0.02 1 22 5 5 LEU HB3 H 1.68 0.02 1 23 5 5 LEU HG H 1.70 0.02 1 24 5 5 LEU HD1 H 0.97 0.02 1 25 5 5 LEU HD2 H 0.90 0.02 1 26 6 6 GLN H H 7.96 0.02 1 27 6 6 GLN HA H 4.27 0.02 1 28 6 6 GLN HB2 H 2.22 0.02 1 29 6 6 GLN HB3 H 2.16 0.02 1 30 6 6 GLN HG2 H 2.45 0.02 1 31 6 6 GLN HG3 H 2.38 0.02 1 32 6 6 GLN HE21 H 7.19 0.02 1 33 6 6 GLN HE22 H 6.51 0.02 1 34 7 7 VAL H H 7.94 0.02 1 35 7 7 VAL HA H 3.90 0.02 1 36 7 7 VAL HB H 2.16 0.02 1 37 7 7 VAL HG1 H 1.07 0.02 1 38 7 7 VAL HG2 H 1.00 0.02 1 39 8 8 GLY H H 8.17 0.02 1 40 8 8 GLY HA2 H 3.94 0.02 1 41 8 8 GLY HA3 H 3.94 0.02 1 42 9 9 GLN H H 7.96 0.02 1 43 9 9 GLN HA H 4.23 0.02 1 44 9 9 GLN HB2 H 2.19 0.02 1 45 9 9 GLN HB3 H 2.19 0.02 1 46 9 9 GLN HG2 H 2.47 0.02 1 47 9 9 GLN HG3 H 2.41 0.02 1 48 9 9 GLN HE21 H 7.27 0.02 1 49 9 9 GLN HE22 H 6.46 0.02 1 50 10 10 VAL H H 7.94 0.02 1 51 10 10 VAL HA H 3.86 0.02 1 52 10 10 VAL HB H 2.22 0.02 1 53 10 10 VAL HG1 H 1.06 0.02 1 54 10 10 VAL HG2 H 0.97 0.02 1 55 11 11 GLU H H 8.56 0.02 1 56 11 11 GLU HA H 4.20 0.02 1 57 11 11 GLU HB2 H 2.10 0.02 1 58 11 11 GLU HB3 H 2.10 0.02 1 59 11 11 GLU HG2 H 2.36 0.02 1 60 11 11 GLU HG3 H 2.36 0.02 1 61 12 12 LEU H H 8.05 0.02 1 62 12 12 LEU HA H 4.35 0.02 1 63 12 12 LEU HB2 H 1.81 0.02 1 64 12 12 LEU HB3 H 1.64 0.02 1 65 12 12 LEU HG H 1.75 0.02 1 66 12 12 LEU HD1 H 0.94 0.02 1 67 12 12 LEU HD2 H 0.91 0.02 1 68 13 13 GLY H H 8.06 0.02 1 69 13 13 GLY HA2 H 4.01 0.02 1 70 13 13 GLY HA3 H 4.01 0.02 1 71 14 14 GLY H H 8.06 0.02 1 72 14 14 GLY HA2 H 4.00 0.02 1 73 14 14 GLY HA3 H 4.00 0.02 1 74 15 15 GLY H H 8.01 0.02 1 75 15 15 GLY HA2 H 4.23 0.02 1 76 15 15 GLY HA3 H 3.99 0.02 1 77 16 16 PRO HA H 4.41 0.02 1 78 16 16 PRO HB2 H 2.29 0.02 1 79 16 16 PRO HB3 H 2.00 0.02 1 80 16 16 PRO HG2 H 2.10 0.02 1 81 16 16 PRO HG3 H 2.03 0.02 1 82 16 16 PRO HD2 H 3.72 0.02 1 83 16 16 PRO HD3 H 3.58 0.02 1 84 17 17 GLY H H 8.36 0.02 1 85 17 17 GLY HA2 H 3.96 0.02 1 86 17 17 GLY HA3 H 3.96 0.02 1 87 18 18 ALA H H 7.96 0.02 1 88 18 18 ALA HA H 4.27 0.02 1 89 18 18 ALA HB H 1.47 0.02 1 90 19 19 GLY H H 8.31 0.02 1 91 19 19 GLY HA2 H 3.97 0.02 1 92 19 19 GLY HA3 H 3.97 0.02 1 93 20 20 SER H H 7.95 0.02 1 94 20 20 SER HA H 4.48 0.02 1 95 20 20 SER HB2 H 4.01 0.02 1 96 20 20 SER HB3 H 3.92 0.02 1 97 21 21 LEU H H 7.85 0.02 1 98 21 21 LEU HA H 4.47 0.02 1 99 21 21 LEU HB2 H 1.75 0.02 1 100 21 21 LEU HB3 H 1.69 0.02 1 101 21 21 LEU HG H 1.75 0.02 1 102 21 21 LEU HD1 H 0.96 0.02 1 103 21 21 LEU HD2 H 0.90 0.02 1 104 22 22 GLN H H 7.92 0.02 1 105 22 22 GLN HA H 4.49 0.02 1 106 22 22 GLN HB2 H 2.18 0.02 1 107 22 22 GLN HB3 H 2.10 0.02 1 108 22 22 GLN HG2 H 2.44 0.02 1 109 22 22 GLN HG3 H 2.44 0.02 1 110 22 22 GLN HE21 H 7.27 0.02 1 111 22 22 GLN HE22 H 6.46 0.02 1 112 23 23 PRO HA H 4.35 0.02 1 113 23 23 PRO HB2 H 2.36 0.02 1 114 23 23 PRO HB3 H 1.93 0.02 1 115 23 23 PRO HG2 H 2.13 0.02 1 116 23 23 PRO HG3 H 2.01 0.02 1 117 23 23 PRO HD2 H 3.75 0.02 1 118 23 23 PRO HD3 H 3.71 0.02 1 119 24 24 LEU H H 7.63 0.02 1 120 24 24 LEU HA H 4.24 0.02 1 121 24 24 LEU HB2 H 1.81 0.02 1 122 24 24 LEU HB3 H 1.64 0.02 1 123 24 24 LEU HG H 1.70 0.02 1 124 24 24 LEU HD1 H 0.98 0.02 1 125 24 24 LEU HD2 H 0.91 0.02 1 126 25 25 ALA H H 7.90 0.02 1 127 25 25 ALA HA H 4.22 0.02 1 128 25 25 ALA HB H 1.49 0.02 1 129 26 26 LEU H H 7.96 0.02 1 130 26 26 LEU HA H 4.22 0.02 1 131 26 26 LEU HB2 H 1.77 0.02 1 132 26 26 LEU HB3 H 1.71 0.02 2 133 26 26 LEU HG H 1.71 0.02 1 134 26 26 LEU HD1 H 1.06 0.02 1 135 26 26 LEU HD2 H 0.98 0.02 1 136 27 27 GLU H H 8.37 0.02 1 137 27 27 GLU HA H 4.12 0.02 1 138 27 27 GLU HB2 H 2.14 0.02 1 139 27 27 GLU HB3 H 2.14 0.02 1 140 27 27 GLU HG2 H 2.37 0.02 1 141 27 27 GLU HG3 H 2.37 0.02 1 142 28 28 GLY H H 8.28 0.02 1 143 28 28 GLY HA2 H 4.01 0.02 1 144 28 28 GLY HA3 H 3.93 0.02 1 145 29 29 SER H H 7.94 0.02 1 146 29 29 SER HA H 4.48 0.02 1 147 29 29 SER HB2 H 4.06 0.02 1 148 29 29 SER HB3 H 4.00 0.02 1 149 30 30 LEU H H 7.72 0.02 1 150 30 30 LEU HA H 4.43 0.02 1 151 30 30 LEU HB2 H 1.78 0.02 1 152 30 30 LEU HB3 H 1.66 0.02 1 153 30 30 LEU HG H 1.78 0.02 1 154 30 30 LEU HD1 H 0.95 0.02 1 155 30 30 LEU HD2 H 0.90 0.02 1 156 31 31 GLN H H 7.54 0.02 1 157 31 31 GLN HA H 4.19 0.02 1 158 31 31 GLN HB2 H 2.19 0.02 1 159 31 31 GLN HB3 H 1.99 0.02 1 160 31 31 GLN HG2 H 2.40 0.02 1 161 31 31 GLN HG3 H 2.37 0.02 1 162 31 31 GLN HE21 H 7.37 0.02 1 163 31 31 GLN HE22 H 6.44 0.02 1 stop_ save_