data_16745 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 13C Chemical Shift Assignments for Antimicrobial Peptide Sm-AMP-1.1a ; _BMRB_accession_number 16745 _BMRB_flat_file_name bmr16745.str _Entry_type original _Submission_date 2010-02-26 _Accession_date 2010-02-26 _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 Bozin Timur N. . 2 Bocharov Eduard V. . 3 Sobol Vladimir A. . 4 Vassilevski Alexander A. . 5 Arseniev Alexander A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 182 "13C chemical shifts" 90 "coupling constants" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ _Original_release_date 2012-08-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Common chickweed (Stellaria media) antifungal peptides with chitin-binding domain provide unique plant defense strategy ; _Citation_status 'in preparation' _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 Vassilevski Alexander . . 2 Musolyamov Alexander . . 3 Nikonorova Alexandra . . 4 Finkina Ekaterina . . 5 Slavokhotova Anna . . 6 Shagin Dmitry . . 7 Bozin Timur . . 8 Bocharov Eduard . . 9 Ovchinnikova Tatyana . . 10 Arseniev Alexander . . 11 Babakov Alexei . . 12 Lukyanov Sergey . . 13 Grishin Eugene . . 14 Egorov Tsezi . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Sm-AMP-1.1a monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Sm-AMP-1.1a monomer' $Sm-AMP-1.1a stop_ _System_molecular_weight 3469 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Sm-AMP-1.1a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sm-AMP-1.1a _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function antifungal antimicrobial chitin-binding stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; SGPNGQCGPGWGGCRGGLCC SQYGYCGSGPKYCAH ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLY 3 PRO 4 ASN 5 GLY 6 GLN 7 CYS 8 GLY 9 PRO 10 GLY 11 TRP 12 GLY 13 GLY 14 CYS 15 ARG 16 GLY 17 GLY 18 LEU 19 CYS 20 CYS 21 SER 22 GLN 23 TYR 24 GLY 25 TYR 26 CYS 27 GLY 28 SER 29 GLY 30 PRO 31 LYS 32 TYR 33 CYS 34 ALA 35 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 PDB 2KUS "Spatial Structure Of Antimicrobial Peptide Sm-Amp-1.1a" 100.00 35 100.00 100.00 6.20e-14 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Sm-AMP-1.1a 'Stellaria media' 13274 Eukaryota Viridiplantae Stellaria media 'antimicrobial peptide obtained from seeds' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Sm-AMP-1.1a 'purified from the natural source' . Stellaria media . 'wild type' . 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 $Sm-AMP-1.1a 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sm-AMP-1.1a 0.5 mM 'natural abundance' D2O 100 % 'natural abundance' NaCl 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 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' 20 . mM pH 4.5 . pH pressure 1 . atm temperature 303 . 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 C 13 protons ppm 4.75 internal indirect . . . 0.251449530 water H 1 protons ppm 4.75 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Sm-AMP-1.1a monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 SER HA H 4.373 0.02 1 2 1 1 SER HB2 H 3.974 0.02 1 3 1 1 SER HB3 H 3.974 0.02 1 4 1 1 SER CA C 57.541 0.3 1 5 1 1 SER CB C 63.923 0.3 1 6 2 2 GLY H H 9.397 0.02 1 7 2 2 GLY HA2 H 4.740 0.02 1 8 2 2 GLY HA3 H 3.577 0.02 1 9 2 2 GLY CA C 44.925 0.3 1 10 3 3 PRO HA H 4.425 0.02 1 11 3 3 PRO HB2 H 1.985 0.02 1 12 3 3 PRO HB3 H 2.430 0.02 1 13 3 3 PRO HD2 H 3.897 0.02 2 14 3 3 PRO HD3 H 3.489 0.02 2 15 3 3 PRO HG2 H 2.160 0.02 1 16 3 3 PRO HG3 H 2.160 0.02 1 17 3 3 PRO CA C 64.699 0.3 1 18 3 3 PRO CB C 31.803 0.3 1 19 3 3 PRO CD C 49.866 0.3 1 20 3 3 PRO CG C 27.160 0.3 1 21 4 4 ASN H H 8.525 0.02 1 22 4 4 ASN HA H 5.070 0.02 1 23 4 4 ASN HB2 H 2.402 0.02 1 24 4 4 ASN HB3 H 3.076 0.02 1 25 4 4 ASN HD21 H 7.568 0.02 1 26 4 4 ASN HD22 H 6.893 0.02 1 27 4 4 ASN CA C 51.937 0.3 1 28 4 4 ASN CB C 38.996 0.3 1 29 5 5 GLY H H 7.773 0.02 1 30 5 5 GLY HA2 H 3.563 0.02 1 31 5 5 GLY HA3 H 4.460 0.02 1 32 5 5 GLY CA C 45.288 0.3 1 33 6 6 GLN H H 8.697 0.02 1 34 6 6 GLN HA H 3.803 0.02 1 35 6 6 GLN HB2 H 0.155 0.02 1 36 6 6 GLN HB3 H 0.652 0.02 1 37 6 6 GLN HE21 H 7.352 0.02 1 38 6 6 GLN HE22 H 6.939 0.02 1 39 6 6 GLN HG2 H 1.645 0.02 1 40 6 6 GLN HG3 H 1.594 0.02 1 41 6 6 GLN CA C 56.490 0.3 1 42 6 6 GLN CB C 27.592 0.3 1 43 6 6 GLN CG C 33.366 0.3 1 44 7 7 CYS H H 8.138 0.02 1 45 7 7 CYS HA H 5.152 0.02 1 46 7 7 CYS HB2 H 3.150 0.02 1 47 7 7 CYS HB3 H 3.150 0.02 1 48 7 7 CYS CA C 54.232 0.3 1 49 7 7 CYS CB C 47.876 0.3 1 50 8 8 GLY H H 8.166 0.02 1 51 8 8 GLY HA2 H 3.883 0.02 1 52 8 8 GLY HA3 H 4.696 0.02 1 53 8 8 GLY CA C 43.477 0.3 1 54 9 9 PRO HA H 4.267 0.02 1 55 9 9 PRO HB2 H 1.920 0.02 1 56 9 9 PRO HB3 H 2.308 0.02 1 57 9 9 PRO HD2 H 3.717 0.02 1 58 9 9 PRO HD3 H 3.717 0.02 1 59 9 9 PRO HG2 H 2.032 0.02 1 60 9 9 PRO HG3 H 2.207 0.02 1 61 9 9 PRO CA C 64.673 0.3 1 62 9 9 PRO CB C 31.292 0.3 1 63 9 9 PRO CD C 49.381 0.3 1 64 9 9 PRO CG C 27.450 0.3 1 65 10 10 GLY H H 8.731 0.02 1 66 10 10 GLY HA2 H 3.877 0.02 2 67 10 10 GLY HA3 H 3.465 0.02 2 68 10 10 GLY CA C 45.218 0.3 1 69 11 11 TRP H H 7.975 0.02 1 70 11 11 TRP HA H 4.813 0.02 1 71 11 11 TRP HB2 H 2.718 0.02 1 72 11 11 TRP HB3 H 3.156 0.02 1 73 11 11 TRP HD1 H 6.725 0.02 1 74 11 11 TRP HE1 H 10.017 0.02 1 75 11 11 TRP HE3 H 7.575 0.02 1 76 11 11 TRP HH2 H 7.254 0.02 1 77 11 11 TRP HZ2 H 7.499 0.02 1 78 11 11 TRP HZ3 H 7.200 0.02 1 79 11 11 TRP CB C 32.761 0.3 1 80 11 11 TRP CD1 C 127.719 0.3 1 81 11 11 TRP CE3 C 120.259 0.3 1 82 11 11 TRP CH2 C 125.493 3 1 83 11 11 TRP CZ2 C 114.745 0.3 1 84 11 11 TRP CZ3 C 122.679 3 1 85 12 12 GLY H H 8.260 0.02 1 86 12 12 GLY HA2 H 3.893 0.02 1 87 12 12 GLY HA3 H 4.481 0.02 1 88 12 12 GLY CA C 43.976 0.3 1 89 13 13 GLY H H 8.200 0.02 1 90 13 13 GLY HA2 H 4.481 0.02 2 91 13 13 GLY HA3 H 3.853 0.02 2 92 13 13 GLY CA C 43.960 0.3 1 93 14 14 CYS H H 8.764 0.02 1 94 14 14 CYS HA H 4.787 0.02 1 95 14 14 CYS HB2 H 2.524 0.02 1 96 14 14 CYS HB3 H 2.987 0.02 1 97 14 14 CYS CA C 54.411 3 1 98 14 14 CYS CB C 41.302 0.3 1 99 15 15 ARG H H 8.730 0.02 1 100 15 15 ARG HA H 4.464 0.02 1 101 15 15 ARG HB2 H 1.876 0.02 2 102 15 15 ARG HB3 H 1.821 0.02 2 103 15 15 ARG HD2 H 3.214 0.02 1 104 15 15 ARG HD3 H 3.214 0.02 1 105 15 15 ARG HE H 7.201 0.02 1 106 15 15 ARG HG2 H 1.683 0.02 1 107 15 15 ARG HG3 H 1.683 0.02 1 108 15 15 ARG CA C 55.621 0.3 1 109 15 15 ARG CB C 31.119 0.3 1 110 15 15 ARG CD C 43.277 0.3 1 111 15 15 ARG CG C 26.842 0.3 1 112 16 16 GLY H H 8.545 0.02 1 113 16 16 GLY HA2 H 3.887 0.02 2 114 16 16 GLY HA3 H 3.815 0.02 2 115 16 16 GLY CA C 46.852 0.3 1 116 17 17 GLY H H 8.683 0.02 1 117 17 17 GLY HA2 H 4.206 0.02 2 118 17 17 GLY HA3 H 3.700 0.02 2 119 17 17 GLY CA C 44.882 0.3 1 120 18 18 LEU H H 7.503 0.02 1 121 18 18 LEU HA H 4.504 0.02 1 122 18 18 LEU HB2 H 1.858 0.02 1 123 18 18 LEU HB3 H 1.374 0.02 1 124 18 18 LEU HD1 H 0.790 0.02 1 125 18 18 LEU HD2 H 0.650 0.02 1 126 18 18 LEU HG H 1.559 0.02 1 127 18 18 LEU CA C 54.214 0.3 1 128 18 18 LEU CB C 42.959 0.3 1 129 18 18 LEU CD1 C 25.341 0.3 1 130 18 18 LEU CD2 C 22.610 0.3 1 131 18 18 LEU CG C 27.498 0.3 1 132 19 19 CYS H H 9.208 0.02 1 133 19 19 CYS HA H 4.591 0.02 1 134 19 19 CYS HB2 H 2.588 0.02 1 135 19 19 CYS HB3 H 3.833 0.02 1 136 19 19 CYS CA C 54.112 0.3 1 137 19 19 CYS CB C 50.732 0.3 1 138 20 20 CYS H H 8.870 0.02 1 139 20 20 CYS HA H 4.966 0.02 1 140 20 20 CYS HB2 H 3.066 0.02 1 141 20 20 CYS HB3 H 2.994 0.02 1 142 20 20 CYS CA C 54.837 0.3 1 143 20 20 CYS CB C 39.957 0.3 1 144 21 21 SER H H 9.459 0.02 1 145 21 21 SER HA H 4.924 0.02 1 146 21 21 SER HB2 H 4.400 0.02 1 147 21 21 SER HB3 H 4.455 0.02 1 148 21 21 SER HG H 5.970 0.02 1 149 21 21 SER CA C 57.586 2 1 150 21 21 SER CB C 66.502 0.3 1 151 22 22 GLN H H 9.247 0.02 1 152 22 22 GLN HA H 4.138 0.02 1 153 22 22 GLN HB2 H 1.928 0.02 2 154 22 22 GLN HB3 H 1.790 0.02 2 155 22 22 GLN HE21 H 7.325 0.02 1 156 22 22 GLN HE22 H 6.823 0.02 1 157 22 22 GLN HG2 H 1.928 0.02 2 158 22 22 GLN HG3 H 1.619 0.02 2 159 22 22 GLN CA C 57.528 0.3 5 160 22 22 GLN CB C 28.104 0.3 1 161 22 22 GLN CG C 32.836 0.3 1 162 23 23 TYR H H 7.525 0.02 1 163 23 23 TYR HA H 4.739 0.02 1 164 23 23 TYR HB2 H 2.817 0.02 1 165 23 23 TYR HB3 H 3.545 0.02 1 166 23 23 TYR HD1 H 7.199 0.02 1 167 23 23 TYR HD2 H 7.199 0.02 1 168 23 23 TYR HE1 H 6.866 0.02 1 169 23 23 TYR HE2 H 6.866 0.02 1 170 23 23 TYR CB C 38.059 0.3 1 171 23 23 TYR CD1 C 132.851 0.3 1 172 23 23 TYR CD2 C 132.851 0.3 1 173 23 23 TYR CE1 C 118.314 0.3 1 174 23 23 TYR CE2 C 118.314 0.3 1 175 24 24 GLY H H 7.971 0.02 1 176 24 24 GLY HA2 H 3.703 0.02 1 177 24 24 GLY HA3 H 4.060 0.02 1 178 24 24 GLY CA C 46.852 0.3 1 179 25 25 TYR H H 7.471 0.02 1 180 25 25 TYR HA H 5.173 0.02 1 181 25 25 TYR HB2 H 2.771 0.02 1 182 25 25 TYR HB3 H 3.195 0.02 1 183 25 25 TYR HD1 H 6.951 0.02 1 184 25 25 TYR HD2 H 6.951 0.02 1 185 25 25 TYR HE1 H 6.661 0.02 1 186 25 25 TYR HE2 H 6.661 0.02 1 187 25 25 TYR CA C 57.577 0.3 1 188 25 25 TYR CB C 43.132 0.3 1 189 25 25 TYR CD1 C 133.184 0.3 1 190 25 25 TYR CD2 C 133.184 0.3 1 191 25 25 TYR CE1 C 117.897 0.3 1 192 25 25 TYR CE2 C 117.897 0.3 1 193 26 26 CYS H H 9.010 0.02 1 194 26 26 CYS HA H 5.527 0.02 1 195 26 26 CYS HB2 H 2.886 0.02 1 196 26 26 CYS HB3 H 2.834 0.02 1 197 26 26 CYS CA C 54.533 0.3 1 198 26 26 CYS CB C 42.023 0.3 1 199 27 27 GLY H H 8.926 0.02 1 200 27 27 GLY HA2 H 3.639 0.02 1 201 27 27 GLY HA3 H 2.113 0.02 1 202 27 27 GLY CA C 45.139 0.3 1 203 28 28 SER H H 8.050 0.02 1 204 28 28 SER HA H 5.109 0.02 1 205 28 28 SER HB2 H 3.825 0.02 1 206 28 28 SER HB3 H 3.740 0.02 1 207 28 28 SER CA C 56.701 0.3 1 208 28 28 SER CB C 65.725 0.3 1 209 29 29 GLY H H 8.394 0.02 1 210 29 29 GLY HA2 H 4.021 0.02 1 211 29 29 GLY HA3 H 4.598 0.02 1 212 29 29 GLY CA C 44.964 0.3 1 213 30 30 PRO HA H 4.381 0.02 1 214 30 30 PRO HB2 H 1.985 0.02 1 215 30 30 PRO HB3 H 2.340 0.02 1 216 30 30 PRO HD2 H 3.860 0.02 2 217 30 30 PRO HD3 H 3.670 0.02 2 218 30 30 PRO HG2 H 2.078 0.02 1 219 30 30 PRO HG3 H 2.078 0.02 1 220 30 30 PRO CA C 65.087 0.3 1 221 30 30 PRO CB C 31.969 0.3 1 222 30 30 PRO CD C 49.757 0.3 1 223 30 30 PRO CG C 27.159 0.3 1 224 31 31 LYS H H 8.757 0.02 1 225 31 31 LYS HA H 4.138 0.02 1 226 31 31 LYS HB2 H 1.846 0.02 1 227 31 31 LYS HB3 H 1.655 0.02 1 228 31 31 LYS HD2 H 1.655 0.02 1 229 31 31 LYS HD3 H 1.655 0.02 1 230 31 31 LYS HE2 H 2.957 0.02 1 231 31 31 LYS HE3 H 2.957 0.02 1 232 31 31 LYS HG2 H 1.441 0.02 2 233 31 31 LYS HG3 H 1.224 0.02 2 234 31 31 LYS HZ H 7.528 0.02 1 235 31 31 LYS CA C 57.934 0.3 5 236 31 31 LYS CB C 31.624 0.3 1 237 31 31 LYS CD C 28.811 0.3 1 238 31 31 LYS CE C 42.023 0.3 1 239 31 31 LYS CG C 25.163 0.3 1 240 32 32 TYR H H 7.772 0.02 1 241 32 32 TYR HA H 4.211 0.02 1 242 32 32 TYR HB2 H 2.568 0.02 1 243 32 32 TYR HB3 H 2.939 0.02 1 244 32 32 TYR HD1 H 7.273 0.02 1 245 32 32 TYR HD2 H 7.273 0.02 1 246 32 32 TYR HE1 H 6.767 0.02 1 247 32 32 TYR HE2 H 6.767 0.02 1 248 32 32 TYR CA C 59.644 0.3 1 249 32 32 TYR CB C 41.014 0.3 1 250 32 32 TYR CD1 C 134.018 3 1 251 32 32 TYR CD2 C 134.018 3 1 252 32 32 TYR CE1 C 117.831 0.3 1 253 32 32 TYR CE2 C 117.831 0.3 1 254 33 33 CYS H H 8.351 0.02 1 255 33 33 CYS HA H 4.618 0.02 1 256 33 33 CYS HB2 H 2.809 0.02 1 257 33 33 CYS HB3 H 3.259 0.02 1 258 33 33 CYS CA C 54.593 0.3 1 259 33 33 CYS CB C 43.154 0.3 1 260 34 34 ALA H H 8.180 0.02 1 261 34 34 ALA HA H 4.350 0.02 1 262 34 34 ALA HB H 1.406 0.02 1 263 34 34 ALA CA C 52.715 0.3 1 264 34 34 ALA CB C 19.112 0.3 1 265 35 35 HIS H H 7.936 0.02 1 266 35 35 HIS HA H 4.463 0.02 1 267 35 35 HIS HB2 H 3.265 0.02 2 268 35 35 HIS HB3 H 3.132 0.02 2 269 35 35 HIS HD2 H 7.257 0.02 1 270 35 35 HIS HE1 H 8.595 0.02 1 271 35 35 HIS CA C 55.857 0.3 1 272 35 35 HIS CB C 29.576 0.3 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 159 235 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Software_label $XEASY $NMRPipe stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _Mol_system_component_name 'Sm-AMP-1.1a monomer' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHAHB 3 PRO HA 3 PRO HB2 5.3 . . 1.5 2 3JHAHB 3 PRO HA 3 PRO HB3 8.9 . . 1.5 3 3JHNHA 4 ASN H 4 ASN HA 10.0 . . 1.0 4 3JHAHB 4 ASN HA 4 ASN HB2 9.2 . . 1.5 5 3JHAHB 4 ASN HA 4 ASN HB3 5.0 . . 1.5 6 3JHNHA 6 GLN H 6 GLN HA 3.9 . . 1.0 7 3JHAHB 6 GLN HA 6 GLN HB2 12.3 . . 1.5 8 3JHAHB 6 GLN HA 6 GLN HB3 4.3 . . 1.5 9 3JHNHA 7 CYS H 7 CYS HA 9.0 . . 1.0 10 3JHAHB 9 PRO HA 9 PRO HB2 9.5 . . 1.5 11 3JHAHB 9 PRO HA 9 PRO HB3 8.0 . . 1.5 12 3JHNHA 11 TRP H 11 TRP HA 9.2 . . 1.0 13 3JHAHB 11 TRP HA 11 TRP HB2 11.4 . . 1.5 14 3JHAHB 11 TRP HA 11 TRP HB3 3.4 . . 1.5 15 3JHNHA 14 CYS H 14 CYS HA 8.7 . . 1.0 16 3JHAHB 14 CYS HA 14 CYS HB2 10.9 . . 1.5 17 3JHAHB 14 CYS HA 14 CYS HB3 4.3 . . 1.5 18 3JHNHA 15 ARG H 15 ARG HA 6.0 . . 1.0 19 3JHAHB 15 ARG HA 15 ARG HB2 6.4 . . 1.5 20 3JHAHB 15 ARG HA 15 ARG HB3 8.6 . . 1.5 21 3JHNHA 18 LEU H 18 LEU HA 8.1 . . 1.0 22 3JHAHB 18 LEU HA 18 LEU HB2 12.2 . . 1.5 23 3JHAHB 18 LEU HA 18 LEU HB3 2.7 . . 1.5 24 3JHNHA 19 CYS H 19 CYS HA 9.5 . . 1.0 25 3JHAHB 19 CYS HA 19 CYS HB2 11.8 . . 1.5 26 3JHAHB 19 CYS HA 19 CYS HB3 3.9 . . 1.5 27 3JHNHA 20 CYS H 20 CYS HA 8.0 . . 1.0 28 3JHAHB 20 CYS HA 20 CYS HB2 3.3 . . 1.5 29 3JHAHB 20 CYS HA 20 CYS HB3 9.2 . . 1.5 30 3JHNHA 21 SER H 21 SER HA 4.5 . . 1.0 31 3JHAHB 21 SER HA 21 SER HB2 3.0 . . 1.5 32 3JHAHB 21 SER HA 21 SER HB3 2.2 . . 1.5 33 3JHNHA 22 GLN H 22 GLN HA 4.9 . . 1.0 34 3JHAHB 22 GLN HA 22 GLN HB2 5.0 . . 1.5 35 3JHAHB 22 GLN HA 22 GLN HB3 5.0 . . 1.5 36 3JHNHA 23 TYR H 23 TYR HA 9.6 . . 1.0 37 3JHAHB 23 TYR HA 23 TYR HB2 11.8 . . 1.5 38 3JHAHB 23 TYR HA 23 TYR HB3 3.8 . . 1.5 39 3JHNHA 25 TYR H 25 TYR HA 9.9 . . 1.0 40 3JHAHB 25 TYR HA 25 TYR HB2 10.6 . . 1.5 41 3JHAHB 25 TYR HA 25 TYR HB3 2.6 . . 1.5 42 3JHNHA 26 CYS H 26 CYS HA 5.0 . . 1.0 43 3JHAHB 26 CYS HA 26 CYS HB2 10.4 . . 1.5 44 3JHAHB 26 CYS HA 26 CYS HB3 2.7 . . 1.5 45 3JHNHA 28 SER H 28 SER HA 9.4 . . 1.0 46 3JHAHB 28 SER HA 28 SER HB2 3.9 . . 1.5 47 3JHAHB 28 SER HA 28 SER HB3 4.5 . . 1.5 48 3JHAHB 30 PRO HA 30 PRO HB2 6.6 . . 1.5 49 3JHAHB 30 PRO HA 30 PRO HB3 11.5 . . 1.5 50 3JHNHA 31 LYS H 31 LYS HA 5.7 . . 1.0 51 3JHNHA 32 TYR H 32 TYR HA 10.9 . . 1.0 52 3JHAHB 32 TYR HA 32 TYR HB2 10.9 . . 1.5 53 3JHAHB 32 TYR HA 32 TYR HB3 3.2 . . 1.5 54 3JHNHA 33 CYS H 33 CYS HA 7.5 . . 1.0 55 3JHAHB 33 CYS HA 33 CYS HB2 12.1 . . 1.5 56 3JHAHB 33 CYS HA 33 CYS HB3 3.0 . . 1.5 57 3JHNHA 34 ALA H 34 ALA HA 6.1 . . 1.0 58 3JHNHA 35 HIS H 35 HIS HA 7.6 . . 1.0 59 3JHAHB 35 HIS HA 35 HIS HB2 5.5 . . 1.5 60 3JHAHB 35 HIS HA 35 HIS HB3 7.1 . . 1.5 stop_ save_