data_1403 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Human Calcitonin Gene-Related Peptide by 1H NMR and Distance Geometry with Restrained Molecular Dynamics ; _BMRB_accession_number 1403 _BMRB_flat_file_name bmr1403.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _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 Breeze Alexander L. . 2 Harvey Timothy S. . 3 Bazzo Renzo . . 4 Campbell Iain D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 186 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-14 update BMRB 'Complete natural source information' 2008-07-16 update BMRB 'Updating non-standard residue' 2006-09-09 update BMRB 'Updated non-standard residue nomenclature' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Breeze, Alexander L., Harvey, Timothy S., Bazzo, Renzo, Campbell, Iain D., "Solution Structure of Human Calcitonin Gene-Related Peptide by 1H NMR and Distance Geometry with Restrained Molecular Dynamics," Biochemistry 30 (2), 575-582 (1991). ; _Citation_title ; Solution Structure of Human Calcitonin Gene-Related Peptide by 1H NMR and Distance Geometry with Restrained Molecular Dynamics ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Breeze Alexander L. . 2 Harvey Timothy S. . 3 Bazzo Renzo . . 4 Campbell Iain D. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 30 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 575 _Page_last 582 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_calcitonin_C _Saveframe_category molecular_system _Mol_system_name 'calcitonin C' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'calcitonin C' $calcitonin_C stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_calcitonin_C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'calcitonin C' _Name_variant 'calcitonin-gene-related peptide (hCGRP-1)' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 39 _Mol_residue_sequence ; XACDTATCVTHRLAGLLSRS GGVVKNNFVPTNVGSKAFX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 NH2 2 2 ALA 3 3 CYS 4 4 ASP 5 5 THR 6 6 ALA 7 7 THR 8 8 CYS 9 9 VAL 10 10 THR 11 11 HIS 12 12 ARG 13 13 LEU 14 14 ALA 15 15 GLY 16 16 LEU 17 17 LEU 18 18 SER 19 19 ARG 20 20 SER 21 21 GLY 22 22 GLY 23 23 VAL 24 24 VAL 25 25 LYS 26 26 ASN 27 27 ASN 28 28 PHE 29 29 VAL 30 30 PRO 31 31 THR 32 32 ASN 33 33 VAL 34 34 GLY 35 35 SER 36 36 LYS 37 37 ALA 38 38 PHE 39 39 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 EMBL CAA26190 "prepro calcitonin gene related peptide [Homo sapiens]" 94.87 53 100.00 100.00 4.83e-17 EMBL CAA34070 "cgrp propeptide [Homo sapiens]" 94.87 128 100.00 100.00 2.68e-17 GB AAA51912 "alpha-calcitonin related peptide, partial [Homo sapiens]" 94.87 52 100.00 100.00 5.33e-17 GB AAA51914 "preprocalcitonin gene-related protein [Homo sapiens]" 94.87 128 100.00 100.00 2.68e-17 GB AAA52011 "calcitonin gene related protein, partial [Homo sapiens]" 94.87 72 100.00 100.00 1.01e-17 GB AAA52012 "calcitonin-related peptide, partial [Homo sapiens]" 94.87 52 100.00 100.00 5.33e-17 GB EAW68469 "calcitonin/calcitonin-related polypeptide, alpha, isoform CRA_b [Homo sapiens]" 94.87 128 100.00 100.00 2.68e-17 PRF 1005250A "calcitonin gene related peptide" 94.87 37 100.00 100.00 1.10e-16 REF NP_001029125 "calcitonin gene-related peptide 1 isoform alpha-CGRP preproprotein [Homo sapiens]" 94.87 128 100.00 100.00 2.68e-17 REF XP_003282389 "PREDICTED: calcitonin gene-related peptide 1 isoform X2 [Nomascus leucogenys]" 94.87 128 100.00 100.00 1.70e-17 REF XP_004050795 "PREDICTED: calcitonin gene-related peptide 1 isoform 3 [Gorilla gorilla gorilla]" 94.87 128 100.00 100.00 3.85e-17 REF XP_008004177 "PREDICTED: calcitonin gene-related peptide 1 isoform X2 [Chlorocebus sabaeus]" 94.87 243 100.00 100.00 2.23e-16 REF XP_008969708 "PREDICTED: calcitonin gene-related peptide 1 isoform X2 [Pan paniscus]" 94.87 128 100.00 100.00 2.68e-17 SP P06881 "RecName: Full=Calcitonin gene-related peptide 1; AltName: Full=Alpha-type CGRP; AltName: Full=Calcitonin gene-related peptide I" 94.87 128 100.00 100.00 4.56e-17 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? N N N . 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 HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $calcitonin_C human 9606 Eukaryota Metazoa Homo sapiens generic 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 $calcitonin_C 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.7 . pH temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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 CF3CD2OD H . CDH ppm 3.88 . . . . . 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'calcitonin C' _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 ALA HA H 1.47 . 1 2 . 2 ALA HB H 4 . 1 3 . 3 CYS H H 8.77 . 1 4 . 3 CYS HA H 4.84 . 1 5 . 3 CYS HB2 H 3.11 . 2 6 . 3 CYS HB3 H 3.02 . 2 7 . 4 ASP H H 8.64 . 1 8 . 4 ASP HA H 4.83 . 1 9 . 4 ASP HB2 H 2.88 . 2 10 . 4 ASP HB3 H 2.7 . 2 11 . 5 THR H H 7.36 . 1 12 . 5 THR HA H 4.55 . 1 13 . 5 THR HB H 4.57 . 1 14 . 5 THR HG2 H 1.32 . 1 15 . 6 ALA H H 8.92 . 1 16 . 6 ALA HA H 4.05 . 1 17 . 6 ALA HB H 1.44 . 1 18 . 7 THR H H 8.03 . 1 19 . 7 THR HA H 3.89 . 1 20 . 7 THR HB H 4 . 1 21 . 7 THR HG2 H 1.13 . 1 22 . 8 CYS H H 7.68 . 1 23 . 8 CYS HA H 4.12 . 1 24 . 8 CYS HB2 H 3.35 . 2 25 . 8 CYS HB3 H 3.19 . 2 26 . 9 VAL H H 8.36 . 1 27 . 9 VAL HA H 3.53 . 1 28 . 9 VAL HB H 2.05 . 1 29 . 9 VAL HG1 H 0.98 . 2 30 . 9 VAL HG2 H 0.9 . 2 31 . 10 THR H H 8.28 . 1 32 . 10 THR HA H 3.88 . 1 33 . 10 THR HB H 4.15 . 1 34 . 10 THR HG2 H 1.24 . 1 35 . 11 HIS H H 7.83 . 1 36 . 11 HIS HA H 4.3 . 1 37 . 11 HIS HB2 H 3.34 . 2 38 . 11 HIS HB3 H 3.28 . 2 39 . 11 HIS HD2 H 7.28 . 1 40 . 11 HIS HE1 H 8.49 . 1 41 . 12 ARG H H 8.19 . 1 42 . 12 ARG HA H 4.11 . 1 43 . 12 ARG HB2 H 2.06 . 2 44 . 12 ARG HB3 H 1.96 . 2 45 . 12 ARG HG2 H 1.84 . 2 46 . 12 ARG HG3 H 1.65 . 2 47 . 12 ARG HD2 H 3.18 . 1 48 . 12 ARG HD3 H 3.18 . 1 49 . 12 ARG HE H 7.12 . 1 50 . 13 LEU H H 8.41 . 1 51 . 13 LEU HA H 4.09 . 1 52 . 13 LEU HB2 H 1.74 . 2 53 . 13 LEU HB3 H 1.62 . 2 54 . 13 LEU HG H 1.7 . 1 55 . 13 LEU HD1 H 0.83 . 2 56 . 13 LEU HD2 H 0.81 . 2 57 . 14 ALA H H 8.21 . 1 58 . 14 ALA HA H 3.97 . 1 59 . 14 ALA HB H 1.41 . 1 60 . 15 GLY H H 7.9 . 1 61 . 15 GLY HA2 H 3.84 . 2 62 . 15 GLY HA3 H 3.77 . 2 63 . 16 LEU H H 7.9 . 1 64 . 16 LEU HA H 4.13 . 1 65 . 16 LEU HB2 H 1.84 . 2 66 . 16 LEU HB3 H 1.65 . 2 67 . 16 LEU HG H 1.68 . 1 68 . 16 LEU HD1 H 0.86 . 1 69 . 16 LEU HD2 H 0.86 . 1 70 . 17 LEU H H 8.55 . 1 71 . 17 LEU HA H 4.05 . 1 72 . 17 LEU HB2 H 1.79 . 2 73 . 17 LEU HB3 H 1.44 . 2 74 . 17 LEU HG H 1.74 . 1 75 . 17 LEU HD1 H 0.78 . 1 76 . 17 LEU HD2 H 0.78 . 1 77 . 18 SER H H 8.01 . 1 78 . 18 SER HA H 4.24 . 1 79 . 18 SER HB2 H 4.01 . 2 80 . 18 SER HB3 H 3.97 . 2 81 . 19 ARG H H 7.69 . 1 82 . 19 ARG HA H 4.32 . 1 83 . 19 ARG HB2 H 1.96 . 2 84 . 19 ARG HB3 H 1.87 . 2 85 . 19 ARG HG2 H 1.76 . 2 86 . 19 ARG HG3 H 1.69 . 2 87 . 19 ARG HD2 H 3.15 . 1 88 . 19 ARG HD3 H 3.15 . 1 89 . 19 ARG HE H 7.14 . 1 90 . 20 SER H H 7.94 . 1 91 . 20 SER HA H 4.41 . 1 92 . 20 SER HB2 H 3.97 . 2 93 . 20 SER HB3 H 3.92 . 2 94 . 21 GLY H H 8.12 . 1 95 . 21 GLY HA2 H 3.98 . 2 96 . 21 GLY HA3 H 3.9 . 2 97 . 22 GLY H H 8.11 . 1 98 . 22 GLY HA2 H 3.93 . 2 99 . 22 GLY HA3 H 3.85 . 2 100 . 23 VAL H H 7.69 . 1 101 . 23 VAL HA H 4.03 . 1 102 . 23 VAL HB H 2.06 . 1 103 . 23 VAL HG1 H 0.93 . 2 104 . 23 VAL HG2 H 0.89 . 2 105 . 24 VAL H H 7.81 . 1 106 . 24 VAL HA H 4 . 1 107 . 24 VAL HB H 2.04 . 1 108 . 24 VAL HG1 H 0.88 . 1 109 . 24 VAL HG2 H 0.88 . 1 110 . 25 LYS H H 8.03 . 1 111 . 25 LYS HA H 4.24 . 1 112 . 25 LYS HB2 H 1.79 . 2 113 . 25 LYS HB3 H 1.72 . 2 114 . 25 LYS HG2 H 1.38 . 1 115 . 25 LYS HG3 H 1.38 . 1 116 . 25 LYS HD2 H 1.65 . 2 117 . 25 LYS HD3 H 1.63 . 2 118 . 25 LYS HE2 H 2.94 . 1 119 . 25 LYS HE3 H 2.94 . 1 120 . 25 LYS HZ H 7.5 . 1 121 . 26 ASN H H 8.1 . 1 122 . 26 ASN HA H 4.6 . 1 123 . 26 ASN HB2 H 2.73 . 2 124 . 26 ASN HB3 H 2.67 . 2 125 . 26 ASN HD21 H 7.39 . 2 126 . 26 ASN HD22 H 6.63 . 2 127 . 27 ASN H H 8.13 . 1 128 . 27 ASN HA H 4.63 . 1 129 . 27 ASN HB2 H 2.61 . 2 130 . 27 ASN HB3 H 2.67 . 2 131 . 27 ASN HD21 H 7.3 . 2 132 . 27 ASN HD22 H 6.61 . 2 133 . 28 PHE H H 7.97 . 1 134 . 28 PHE HA H 4.55 . 1 135 . 28 PHE HB2 H 3.07 . 2 136 . 28 PHE HB3 H 3.01 . 2 137 . 28 PHE HD1 H 7.18 . 1 138 . 28 PHE HD2 H 7.18 . 1 139 . 29 VAL H H 7.62 . 1 140 . 29 VAL HA H 4.3 . 1 141 . 29 VAL HB H 1.98 . 1 142 . 29 VAL HG1 H 0.88 . 2 143 . 29 VAL HG2 H 0.85 . 2 144 . 30 PRO HA H 4.36 . 1 145 . 30 PRO HB2 H 2.22 . 2 146 . 30 PRO HB3 H 1.94 . 2 147 . 30 PRO HG2 H 1.99 . 1 148 . 30 PRO HG3 H 1.99 . 1 149 . 30 PRO HD2 H 3.66 . 2 150 . 30 PRO HD3 H 3.55 . 2 151 . 31 THR H H 7.78 . 1 152 . 31 THR HA H 4.21 . 1 153 . 31 THR HB H 4.19 . 1 154 . 31 THR HG2 H 1.17 . 1 155 . 32 ASN H H 8.23 . 1 156 . 32 ASN HA H 4.69 . 1 157 . 32 ASN HB2 H 2.82 . 2 158 . 32 ASN HB3 H 2.76 . 2 159 . 32 ASN HD21 H 7.42 . 2 160 . 32 ASN HD22 H 6.66 . 2 161 . 33 VAL H H 7.84 . 1 162 . 33 VAL HA H 4 . 1 163 . 33 VAL HB H 2.08 . 1 164 . 33 VAL HG1 H 0.9 . 2 165 . 33 VAL HG2 H 0.88 . 2 166 . 34 GLY H H 8.24 . 1 167 . 34 GLY HA2 H 3.93 . 2 168 . 34 GLY HA3 H 3.86 . 2 169 . 35 SER H H 7.94 . 1 170 . 35 SER HA H 4.33 . 1 171 . 35 SER HB2 H 3.91 . 2 172 . 35 SER HB3 H 3.82 . 2 173 . 36 LYS H H 8.05 . 1 174 . 36 LYS HA H 4.24 . 1 175 . 36 LYS HB2 H 1.79 . 2 176 . 36 LYS HB3 H 1.72 . 2 177 . 36 LYS HG2 H 1.38 . 1 178 . 36 LYS HG3 H 1.38 . 1 179 . 36 LYS HD2 H 1.65 . 2 180 . 36 LYS HD3 H 1.63 . 2 181 . 36 LYS HE2 H 2.94 . 1 182 . 36 LYS HE3 H 2.94 . 1 183 . 36 LYS HZ H 7.5 . 1 184 . 37 ALA H H 7.91 . 1 185 . 37 ALA HA H 4.14 . 1 186 . 37 ALA HB H 1.18 . 1 stop_ save_