data_16605 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; MAUROCALCINE IN D CONFIGURATION FROM SCORPIO MAURUS PALMATUS ; _BMRB_accession_number 16605 _BMRB_flat_file_name bmr16605.str _Entry_type new _Submission_date 2009-11-11 _Accession_date 2009-11-11 _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 Dridi Kaouthar . . 2 Bernard Cedric . . 3 Darbon Herve . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 226 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-19 update BMRB 'update entry citation' 2010-06-24 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'D-Maurocalcine, a pharmacologically inert efficient cell-penetrating peptide analogue.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20610396 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Poillot Cathy . . 2 Dridi Kaouthar . . 3 Bichraoui Hicham . . 4 Pecher Julien . . 5 Alphonse Sebastien . . 6 Douzi Badreddine . . 7 Ronjat Michel . . 8 Darbon Herve . . 9 'De Waard' Michel . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 285 _Journal_issue 44 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 34168 _Page_last 34180 _Year 2010 _Details . loop_ _Keyword Maurocalcine 'Scorpio venoms' D-type 'Nuclear Magnetic Resonance' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MAUROCALCINE _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label D-MAUROCALCINE $D-MAUROCALCINE stop_ _System_molecular_weight 3858 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_D-MAUROCALCINE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common D-MAUROCALCINE _Molecular_mass 3876.699 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; GDCLPHLKLCKENKDCCSKK CKRRGTNIEKRCR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ASP 3 CYS 4 LEU 5 PRO 6 HIS 7 LEU 8 LYS 9 LEU 10 CYS 11 LYS 12 GLU 13 ASN 14 LYS 15 ASP 16 CYS 17 CYS 18 SER 19 LYS 20 LYS 21 CYS 22 LYS 23 ARG 24 ARG 25 GLY 26 THR 27 ASN 28 ILE 29 GLU 30 LYS 31 ARG 32 CYS 33 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 BMRB 4696 maurocalcin 100.00 33 100.00 100.00 1.44e-12 PDB 1C6W "Maurocalcin From Scorpio Maurus" 100.00 33 100.00 100.00 1.44e-12 SP P60254 "RecName: Full=Maurocalcin; Short=MCa; AltName: Full=Maurocalcine" 100.00 33 100.00 100.00 1.44e-12 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _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 D-MAUROCALCINE 3 CYS SG D-MAUROCALCINE 17 CYS SG single disulfide D-MAUROCALCINE 10 CYS SG D-MAUROCALCINE 21 CYS SG single disulfide D-MAUROCALCINE 16 CYS SG D-MAUROCALCINE 32 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 $D-MAUROCALCINE . . . . . . 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 $D-MAUROCALCINE 'chemical synthesis' . . . . . 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 $D-MAUROCALCINE 4 mg 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $D-MAUROCALCINE 4 mg 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.21 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2.01 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 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 processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 temperature 300 . K pH 7 . pH pressure 1 . atm stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 300 . K pH 7 . pH pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.689 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 $NMRView stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name D-MAUROCALCINE _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 GLY HA2 H 3.775 0.025 1 2 1 1 GLY HA3 H 3.775 0.025 1 3 2 2 ASP H H 8.687 0.025 1 4 2 2 ASP HA H 4.737 0.025 1 5 2 2 ASP HB2 H 2.823 0.025 1 6 2 2 ASP HB3 H 2.720 0.025 1 7 3 3 CYS H H 8.165 0.025 1 8 3 3 CYS HA H 4.646 0.025 1 9 3 3 CYS HB2 H 3.088 0.025 1 10 3 3 CYS HB3 H 2.821 0.025 1 11 4 4 LEU H H 9.114 0.025 1 12 4 4 LEU HA H 4.716 0.025 1 13 4 4 LEU HB2 H 2.096 0.025 1 14 4 4 LEU HB3 H 2.096 0.025 1 15 4 4 LEU HD1 H 1.239 0.025 1 16 4 4 LEU HD2 H 0.859 0.025 1 17 4 4 LEU HG H 1.781 0.025 1 18 5 5 PRO HA H 4.484 0.025 1 19 5 5 PRO HB2 H 2.262 0.025 1 20 5 5 PRO HB3 H 2.122 0.025 1 21 5 5 PRO HD2 H 3.938 0.025 1 22 5 5 PRO HD3 H 3.532 0.025 1 23 5 5 PRO HG2 H 2.062 0.025 1 24 5 5 PRO HG3 H 1.721 0.025 1 25 6 6 HIS H H 8.013 0.025 1 26 6 6 HIS HA H 4.071 0.025 1 27 6 6 HIS HB2 H 3.132 0.025 1 28 6 6 HIS HB3 H 2.984 0.025 1 29 6 6 HIS HD1 H 7.300 0.025 1 30 6 6 HIS HD2 H 7.300 0.025 1 31 6 6 HIS HE1 H 8.629 0.025 1 32 7 7 LEU H H 9.271 0.025 1 33 7 7 LEU HA H 3.454 0.025 1 34 7 7 LEU HB2 H 1.862 0.025 1 35 7 7 LEU HB3 H 1.478 0.025 1 36 7 7 LEU HD1 H 0.623 0.025 1 37 7 7 LEU HD2 H 0.519 0.025 1 38 7 7 LEU HG H 0.227 0.025 1 39 8 8 LYS H H 7.358 0.025 1 40 8 8 LYS HA H 4.213 0.025 1 41 8 8 LYS HB2 H 1.802 0.025 1 42 8 8 LYS HB3 H 1.714 0.025 1 43 8 8 LYS HD2 H 1.624 0.025 1 44 8 8 LYS HD3 H 1.624 0.025 1 45 8 8 LYS HE2 H 2.935 0.025 1 46 8 8 LYS HE3 H 2.857 0.025 1 47 8 8 LYS HG2 H 1.454 0.025 1 48 8 8 LYS HG3 H 1.344 0.025 1 49 8 8 LYS HZ H 7.519 0.025 1 50 9 9 LEU H H 8.147 0.025 1 51 9 9 LEU HA H 4.504 0.025 1 52 9 9 LEU HB2 H 1.507 0.025 1 53 9 9 LEU HB3 H 1.362 0.025 1 54 9 9 LEU HD1 H 0.835 0.025 1 55 9 9 LEU HD2 H 0.745 0.025 1 56 9 9 LEU HG H 1.587 0.025 1 57 10 10 CYS H H 7.879 0.025 1 58 10 10 CYS HA H 4.805 0.025 1 59 10 10 CYS HB2 H 3.017 0.025 1 60 10 10 CYS HB3 H 2.951 0.025 1 61 11 11 LYS H H 8.598 0.025 1 62 11 11 LYS HA H 4.314 0.025 1 63 11 11 LYS HB2 H 1.755 0.025 1 64 11 11 LYS HB3 H 1.528 0.025 1 65 11 11 LYS HD2 H 1.340 0.025 1 66 11 11 LYS HD3 H 1.340 0.025 1 67 11 11 LYS HE2 H 2.885 0.025 1 68 11 11 LYS HE3 H 2.885 0.025 1 69 11 11 LYS HG2 H 1.249 0.025 1 70 11 11 LYS HG3 H 1.249 0.025 1 71 11 11 LYS HZ H 7.399 0.025 1 72 12 12 GLU H H 7.741 0.025 1 73 12 12 GLU HA H 4.579 0.025 1 74 12 12 GLU HB2 H 1.748 0.025 1 75 12 12 GLU HB3 H 1.748 0.025 1 76 12 12 GLU HG2 H 2.208 0.025 1 77 12 12 GLU HG3 H 2.208 0.025 1 78 13 13 ASN H H 8.964 0.025 1 79 13 13 ASN HA H 3.874 0.025 1 80 13 13 ASN HB2 H 2.722 0.025 1 81 13 13 ASN HB3 H 2.722 0.025 1 82 13 13 ASN HD21 H 7.636 0.025 1 83 13 13 ASN HD22 H 6.764 0.025 1 84 14 14 LYS H H 8.361 0.025 1 85 14 14 LYS HA H 3.927 0.025 1 86 14 14 LYS HB2 H 1.826 0.025 1 87 14 14 LYS HB3 H 1.723 0.025 1 88 14 14 LYS HD2 H 1.514 0.025 1 89 14 14 LYS HD3 H 1.514 0.025 1 90 14 14 LYS HE2 H 2.830 0.025 1 91 14 14 LYS HE3 H 2.830 0.025 1 92 14 14 LYS HG2 H 1.211 0.025 1 93 14 14 LYS HG3 H 1.211 0.025 1 94 15 15 ASP H H 7.674 0.025 1 95 15 15 ASP HA H 4.306 0.025 1 96 15 15 ASP HB2 H 2.885 0.025 1 97 15 15 ASP HB3 H 2.885 0.025 1 98 16 16 CYS H H 7.679 0.025 1 99 16 16 CYS HA H 4.878 0.025 1 100 16 16 CYS HB2 H 3.385 0.025 1 101 16 16 CYS HB3 H 2.502 0.025 1 102 17 17 CYS H H 9.984 0.025 1 103 17 17 CYS HA H 4.402 0.025 1 104 17 17 CYS HB2 H 3.109 0.025 1 105 17 17 CYS HB3 H 2.748 0.025 1 106 18 18 SER H H 9.223 0.025 1 107 18 18 SER HA H 4.095 0.025 1 108 18 18 SER HB2 H 3.981 0.025 1 109 18 18 SER HB3 H 3.762 0.025 1 110 19 19 LYS H H 7.520 0.025 1 111 19 19 LYS HA H 4.057 0.025 1 112 19 19 LYS HB2 H 2.006 0.025 1 113 19 19 LYS HB3 H 1.835 0.025 1 114 19 19 LYS HD2 H 1.705 0.025 1 115 19 19 LYS HD3 H 1.455 0.025 1 116 19 19 LYS HE2 H 2.906 0.025 1 117 19 19 LYS HE3 H 2.906 0.025 1 118 19 19 LYS HG2 H 1.275 0.025 1 119 19 19 LYS HG3 H 1.170 0.025 1 120 19 19 LYS HZ H 7.434 0.025 1 121 20 20 LYS H H 7.300 0.025 1 122 20 20 LYS HA H 4.311 0.025 1 123 20 20 LYS HB2 H 1.575 0.025 1 124 20 20 LYS HB3 H 1.575 0.025 1 125 20 20 LYS HD2 H 1.416 0.025 1 126 20 20 LYS HD3 H 1.416 0.025 1 127 20 20 LYS HE2 H 2.845 0.025 1 128 20 20 LYS HE3 H 2.845 0.025 1 129 20 20 LYS HG2 H 1.269 0.025 1 130 20 20 LYS HG3 H 1.107 0.025 1 131 21 21 CYS H H 8.879 0.025 1 132 21 21 CYS HA H 4.836 0.025 1 133 21 21 CYS HB2 H 2.854 0.025 1 134 21 21 CYS HB3 H 2.600 0.025 1 135 22 22 LYS H H 8.242 0.025 1 136 22 22 LYS HA H 4.848 0.025 1 137 22 22 LYS HB2 H 1.872 0.025 1 138 22 22 LYS HB3 H 1.514 0.025 1 139 22 22 LYS HD2 H 1.609 0.025 1 140 22 22 LYS HD3 H 1.609 0.025 1 141 22 22 LYS HE2 H 2.883 0.025 1 142 22 22 LYS HE3 H 2.883 0.025 1 143 22 22 LYS HG2 H 1.250 0.025 1 144 22 22 LYS HG3 H 1.250 0.025 1 145 22 22 LYS HZ H 7.584 0.025 1 146 23 23 ARG H H 9.000 0.025 1 147 23 23 ARG HA H 4.516 0.025 1 148 23 23 ARG HB2 H 1.629 0.025 1 149 23 23 ARG HB3 H 1.490 0.025 1 150 23 23 ARG HD2 H 3.067 0.025 1 151 23 23 ARG HD3 H 3.067 0.025 1 152 23 23 ARG HE H 6.736 0.025 1 153 23 23 ARG HG2 H 1.380 0.025 1 154 23 23 ARG HG3 H 1.380 0.025 1 155 24 24 ARG H H 8.786 0.025 1 156 24 24 ARG HA H 4.384 0.025 1 157 24 24 ARG HB2 H 1.669 0.025 1 158 24 24 ARG HB3 H 1.635 0.025 1 159 24 24 ARG HD2 H 3.040 0.025 1 160 24 24 ARG HD3 H 3.040 0.025 1 161 24 24 ARG HE H 7.126 0.025 1 162 24 24 ARG HG2 H 1.446 0.025 1 163 24 24 ARG HG3 H 1.446 0.025 1 164 25 25 GLY H H 8.649 0.025 1 165 25 25 GLY HA2 H 3.998 0.025 1 166 25 25 GLY HA3 H 3.702 0.025 1 167 26 26 THR H H 8.424 0.025 1 168 26 26 THR HA H 4.060 0.025 1 169 26 26 THR HB H 4.302 0.025 1 170 26 26 THR HG2 H 1.094 0.025 1 171 27 27 ASN H H 7.895 0.025 1 172 27 27 ASN HA H 4.557 0.025 1 173 27 27 ASN HB2 H 2.840 0.025 1 174 27 27 ASN HB3 H 2.840 0.025 1 175 27 27 ASN HD21 H 7.592 0.025 1 176 27 27 ASN HD22 H 6.882 0.025 1 177 28 28 ILE H H 8.241 0.025 1 178 28 28 ILE HA H 3.866 0.025 1 179 28 28 ILE HB H 1.866 0.025 1 180 28 28 ILE HD1 H 0.760 0.025 1 181 28 28 ILE HG12 H 1.259 0.025 1 182 28 28 ILE HG13 H 1.182 0.025 1 183 28 28 ILE HG2 H 0.838 0.025 1 184 29 29 GLU H H 8.105 0.025 1 185 29 29 GLU HA H 4.083 0.025 1 186 29 29 GLU HB2 H 1.854 0.025 1 187 29 29 GLU HB3 H 1.729 0.025 1 188 29 29 GLU HG2 H 2.327 0.025 1 189 29 29 GLU HG3 H 2.295 0.025 1 190 30 30 LYS H H 8.389 0.025 1 191 30 30 LYS HA H 3.923 0.025 1 192 30 30 LYS HB2 H 1.736 0.025 1 193 30 30 LYS HB3 H 1.736 0.025 1 194 30 30 LYS HD2 H 1.467 0.025 1 195 30 30 LYS HD3 H 1.467 0.025 1 196 30 30 LYS HE2 H 2.771 0.025 1 197 30 30 LYS HE3 H 2.771 0.025 1 198 30 30 LYS HG2 H 0.964 0.025 1 199 30 30 LYS HG3 H 0.964 0.025 1 200 30 30 LYS HZ H 7.389 0.025 1 201 31 31 ARG H H 7.588 0.025 1 202 31 31 ARG HA H 5.138 0.025 1 203 31 31 ARG HB2 H 1.045 0.025 1 204 31 31 ARG HB3 H 1.122 0.025 1 205 31 31 ARG HD2 H 3.013 0.025 1 206 31 31 ARG HD3 H 2.762 0.025 1 207 31 31 ARG HE H 7.199 0.025 1 208 31 31 ARG HG2 H 1.230 0.025 1 209 31 31 ARG HG3 H 1.230 0.025 1 210 31 31 ARG HH22 H 6.427 0.025 1 211 31 31 ARG HH21 H 6.427 0.025 1 212 31 31 ARG HH11 H 6.904 0.025 1 213 31 31 ARG HH12 H 6.904 0.025 1 214 32 32 CYS H H 8.518 0.025 1 215 32 32 CYS HA H 5.165 0.025 1 216 32 32 CYS HB2 H 3.258 0.025 1 217 32 32 CYS HB3 H 2.798 0.025 1 218 33 33 ARG H H 9.049 0.025 1 219 33 33 ARG HA H 4.330 0.025 1 220 33 33 ARG HB2 H 2.002 0.025 1 221 33 33 ARG HB3 H 1.753 0.025 1 222 33 33 ARG HD2 H 2.987 0.025 1 223 33 33 ARG HD3 H 2.836 0.025 1 224 33 33 ARG HE H 6.629 0.025 1 225 33 33 ARG HG2 H 1.552 0.025 1 226 33 33 ARG HG3 H 1.617 0.025 1 stop_ save_