data_16696 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HSV-1 ICP27 (REF-interation) peptide backbone assignment in free form ; _BMRB_accession_number 16696 _BMRB_flat_file_name bmr16696.str _Entry_type original _Submission_date 2010-01-29 _Accession_date 2010-01-29 _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 Tunnicliffe Richard B. . 2 Golovanov Alexander P. . 3 Wilson Stuart A. . 4 Hautbergue Guillaume M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 124 "13C chemical shifts" 61 "15N chemical shifts" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-01-25 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16683 'REF 54-155 with ICP27 103-138' stop_ _Original_release_date 2011-01-25 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Basis for the Recognition of Cellular mRNA Export Factor REF by Herpes Viral Proteins HSV-1 ICP27 and HVS ORF57.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21253573 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tunnicliffe Richard B. . 2 Hautbergue Guillaume M. . 3 Kalra Priti . . 4 Jackson Brian R. . 5 Whitehouse Adrian . . 6 Wilson Stuart A. . 7 Golovanov Alexander P. . stop_ _Journal_abbreviation 'PLoS Pathog.' _Journal_name_full 'PLoS pathogens' _Journal_volume 7 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1001244 _Page_last . _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ICP27 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ICP27_103-138 $ICP27_103-138 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ICP27_103-138 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ICP27_103-138 _Molecular_mass 4268.970 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; GPLGSVWSRLGARRPSCSPE RHGGKVARLQPPPTKAQPAR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 99 GLY 2 100 PRO 3 101 LEU 4 102 GLY 5 103 SER 6 104 VAL 7 105 TRP 8 106 SER 9 107 ARG 10 108 LEU 11 109 GLY 12 110 ALA 13 111 ARG 14 112 ARG 15 113 PRO 16 114 SER 17 115 CYS 18 116 SER 19 117 PRO 20 118 GLU 21 119 ARG 22 120 HIS 23 121 GLY 24 122 GLY 25 123 LYS 26 124 VAL 27 125 ALA 28 126 ARG 29 127 LEU 30 128 GLN 31 129 PRO 32 130 PRO 33 131 PRO 34 132 THR 35 133 LYS 36 134 ALA 37 135 GLN 38 136 PRO 39 137 ALA 40 138 ARG 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 PDB 2KT5 "Rrm Domain Of Mrna Export Adaptor Ref2-I Bound To Hsv-1 Icp27 Peptide" 100.00 40 100.00 100.00 6.69e-18 DBJ BAE44978 "ICP27 [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.82e-12 DBJ BAE44979 "ICP27 [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.84e-12 DBJ BAE44980 "ICP27 [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.82e-12 DBJ BAE44981 "ICP27 [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.82e-12 DBJ BAE44982 "ICP27 [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.82e-12 EMBL CAA32290 "immediate early protein [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.70e-12 GB AAF43147 "ICP27 [human herpesvirus 1]" 87.50 512 100.00 100.00 4.98e-13 GB ACM62278 "multifunctional expression regulator [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.75e-12 GB ACU57136 "immediate-early protein ICP27 [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.68e-12 GB ADD60047 "multifunctional expression regulator [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.86e-12 GB ADD60124 "multifunctional expression regulator [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.89e-12 REF YP_009137130 "multifunctional expression regulator [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.75e-12 SP P10238 "RecName: Full=mRNA export factor; AltName: Full=Immediate-early protein IE63; AltName: Full=Infected cell protein 27; Short=ICP" 87.50 512 97.14 100.00 1.70e-12 SP P36295 "RecName: Full=mRNA export factor; AltName: Full=Immediate-early protein IE63; AltName: Full=Infected cell protein 27; Short=ICP" 87.50 511 97.14 100.00 1.73e-12 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ICP27_103-138 'Human herpesvirus 1' 10298 Viruses . Simplexvirus 'Human herpesvirus 1' 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 $ICP27_103-138 'recombinant technology' . Escherichia coli 'BL21 (DE3) RP' pGEX-6P-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C/15N ICP27 103-138' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ICP27_103-138 1 mM '[U-99% 13C; U-99% 15N]' 'phosphate buffer' 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' L-Arg 50 mM 'natural abundance' L-Glu 50 mM 'natural abundance' 2-mercaptoethanol 50 mM 'natural abundance' DTT 10 mM 'natural abundance' EDTA 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details '20 mM Na phosphate buffer, pH 6.2, 50 mM NaCl, 50 mM L-Arg, 50 mM L-Glu, 50 mM 2-mercaptoethanol, 10 mM DTT, 10 mM EDTA' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 0.5 mM pH 6.2 0.05 pH pressure 1 . atm temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_shift_ref _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 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 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 'The file contains assignments for ICP27(103-138) in free form.' loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D CBCA(CO)NH' '3D 1H-15N TOCSY' '3D HBHA(CO)NH' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $shift_ref _Mol_system_component_name ICP27_103-138 _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 1 100 2 PRO HA H 4.498 0.020 1 2 100 2 PRO HB2 H 2.354 0.020 2 3 100 2 PRO HB3 H 1.980 0.020 2 4 100 2 PRO CA C 63.436 0.100 1 5 100 2 PRO CB C 32.204 0.100 1 6 101 3 LEU H H 8.524 0.020 1 7 101 3 LEU HA H 4.392 0.020 1 8 101 3 LEU HB2 H 1.689 0.020 2 9 101 3 LEU HB3 H 1.550 0.020 2 10 101 3 LEU CA C 58.080 0.100 1 11 101 3 LEU CB C 42.387 0.100 1 12 101 3 LEU N N 121.328 0.100 1 13 102 4 GLY H H 8.398 0.020 1 14 102 4 GLY HA2 H 4.124 0.020 2 15 102 4 GLY HA3 H 4.022 0.020 2 16 102 4 GLY CA C 44.360 0.100 1 17 102 4 GLY N N 109.430 0.100 1 18 103 5 SER H H 8.162 0.020 1 19 103 5 SER HA H 4.540 0.020 1 20 103 5 SER HB2 H 4.190 0.020 2 21 103 5 SER HB3 H 3.990 0.020 2 22 103 5 SER CA C 58.137 0.100 1 23 103 5 SER CB C 64.420 0.100 1 24 103 5 SER N N 115.686 0.100 1 25 104 6 VAL H H 8.072 0.020 1 26 104 6 VAL HA H 4.120 0.020 1 27 104 6 VAL HB H 2.077 0.020 1 28 104 6 VAL CA C 62.187 0.100 1 29 104 6 VAL N N 121.339 0.100 1 30 105 7 TRP H H 7.981 0.020 1 31 105 7 TRP HA H 4.660 0.020 1 32 105 7 TRP HB2 H 3.238 0.020 2 33 105 7 TRP HB3 H 3.238 0.020 2 34 105 7 TRP HE1 H 10.170 0.020 1 35 105 7 TRP CA C 56.280 0.100 1 36 105 7 TRP CB C 29.940 0.100 1 37 105 7 TRP N N 123.050 0.100 1 38 105 7 TRP NE1 N 129.309 0.100 1 39 106 8 SER H H 7.880 0.020 1 40 106 8 SER HA H 4.520 0.020 1 41 106 8 SER HB2 H 4.020 0.020 2 42 106 8 SER HB3 H 4.020 0.020 2 43 106 8 SER CA C 56.900 0.100 1 44 106 8 SER N N 116.801 0.100 1 45 107 9 ARG H H 8.025 0.020 1 46 107 9 ARG N N 122.416 0.100 1 47 108 10 LEU H H 8.032 0.020 1 48 108 10 LEU HA H 5.010 0.020 1 49 108 10 LEU HB2 H 1.841 0.020 2 50 108 10 LEU HB3 H 1.558 0.020 2 51 108 10 LEU CA C 51.200 0.100 1 52 108 10 LEU CB C 41.930 0.100 1 53 108 10 LEU N N 121.716 0.100 1 54 109 11 GLY H H 8.194 0.020 1 55 109 11 GLY HA2 H 4.001 0.020 2 56 109 11 GLY HA3 H 4.001 0.020 2 57 109 11 GLY CA C 45.055 0.100 1 58 109 11 GLY N N 109.222 0.100 1 59 110 12 ALA H H 7.976 0.020 1 60 110 12 ALA HA H 4.500 0.020 1 61 110 12 ALA HB H 1.449 0.020 1 62 110 12 ALA CA C 51.625 0.100 1 63 110 12 ALA CB C 20.598 0.100 1 64 110 12 ALA N N 123.476 0.100 1 65 111 13 ARG H H 8.197 0.020 1 66 111 13 ARG HA H 4.320 0.020 1 67 111 13 ARG CA C 56.198 0.100 1 68 111 13 ARG CB C 30.786 0.100 1 69 111 13 ARG N N 120.139 0.100 1 70 112 14 ARG H H 8.279 0.020 1 71 112 14 ARG HA H 4.336 0.020 1 72 112 14 ARG CA C 54.098 0.100 1 73 112 14 ARG N N 123.520 0.100 1 74 113 15 PRO HA H 4.434 0.020 1 75 113 15 PRO HB2 H 2.302 0.020 2 76 113 15 PRO HB3 H 2.302 0.020 2 77 113 15 PRO CA C 63.550 0.100 1 78 113 15 PRO CB C 32.017 0.100 1 79 114 16 SER H H 8.396 0.020 1 80 114 16 SER HA H 4.418 0.020 1 81 114 16 SER HB2 H 3.893 0.020 2 82 114 16 SER HB3 H 3.893 0.020 2 83 114 16 SER CA C 58.282 0.100 1 84 114 16 SER CB C 63.640 0.100 1 85 114 16 SER N N 116.077 0.100 1 86 115 17 CYS H H 8.290 0.020 1 87 115 17 CYS HA H 4.587 0.020 1 88 115 17 CYS HB2 H 2.958 0.020 2 89 115 17 CYS HB3 H 2.958 0.020 2 90 115 17 CYS CA C 58.079 0.100 1 91 115 17 CYS CB C 28.124 0.100 1 92 115 17 CYS N N 120.339 0.100 1 93 116 18 SER H H 8.333 0.020 1 94 116 18 SER HA H 4.807 0.020 1 95 116 18 SER HB2 H 3.892 0.020 2 96 116 18 SER HB3 H 3.892 0.020 2 97 116 18 SER CA C 56.851 0.100 1 98 116 18 SER N N 119.279 0.100 1 99 117 19 PRO HA H 4.437 0.020 1 100 117 19 PRO HB2 H 2.307 0.020 2 101 117 19 PRO HB3 H 1.920 0.020 2 102 117 19 PRO CA C 63.514 0.100 1 103 117 19 PRO CB C 31.919 0.100 1 104 118 20 GLU H H 8.419 0.020 1 105 118 20 GLU HA H 4.233 0.020 1 106 118 20 GLU HB2 H 1.933 0.020 2 107 118 20 GLU HB3 H 1.933 0.020 2 108 118 20 GLU CA C 56.698 0.100 1 109 118 20 GLU CB C 29.910 0.100 1 110 118 20 GLU N N 120.759 0.100 1 111 119 21 ARG H H 8.219 0.020 1 112 119 21 ARG HA H 4.334 0.020 1 113 119 21 ARG HB2 H 1.746 0.020 2 114 119 21 ARG HB3 H 1.746 0.020 2 115 119 21 ARG CA C 55.975 0.100 1 116 119 21 ARG CB C 30.650 0.100 1 117 119 21 ARG N N 121.909 0.100 1 118 120 22 HIS H H 8.421 0.020 1 119 120 22 HIS HA H 4.724 0.020 1 120 120 22 HIS HB2 H 3.165 0.020 2 121 120 22 HIS HB3 H 3.165 0.020 2 122 120 22 HIS CA C 55.830 0.100 1 123 120 22 HIS CB C 29.900 0.100 1 124 120 22 HIS N N 120.171 0.100 1 125 121 23 GLY H H 8.428 0.020 1 126 121 23 GLY HA2 H 4.007 0.020 2 127 121 23 GLY HA3 H 4.007 0.020 2 128 121 23 GLY CA C 45.055 0.100 1 129 121 23 GLY N N 110.202 0.100 1 130 122 24 GLY H H 8.299 0.020 1 131 122 24 GLY HA2 H 3.998 0.020 2 132 122 24 GLY HA3 H 3.998 0.020 2 133 122 24 GLY CA C 45.105 0.100 1 134 122 24 GLY N N 108.786 0.100 1 135 123 25 LYS H H 8.169 0.020 1 136 123 25 LYS HA H 4.368 0.020 1 137 123 25 LYS HB2 H 1.841 0.020 2 138 123 25 LYS HB3 H 1.841 0.020 2 139 123 25 LYS CA C 56.429 0.100 1 140 123 25 LYS CB C 33.015 0.100 1 141 123 25 LYS N N 120.941 0.100 1 142 124 26 VAL H H 8.106 0.020 1 143 124 26 VAL HA H 4.118 0.020 1 144 124 26 VAL HB H 2.075 0.020 1 145 124 26 VAL CA C 62.102 0.100 1 146 124 26 VAL CB C 32.668 0.100 1 147 124 26 VAL N N 121.670 0.100 1 148 125 27 ALA H H 8.301 0.020 1 149 125 27 ALA HA H 4.338 0.020 1 150 125 27 ALA HB H 1.393 0.020 1 151 125 27 ALA CA C 52.435 0.100 1 152 125 27 ALA CB C 19.151 0.100 1 153 125 27 ALA N N 128.244 0.100 1 154 126 28 ARG H H 8.206 0.020 1 155 126 28 ARG HA H 4.338 0.020 1 156 126 28 ARG HB2 H 1.858 0.020 2 157 126 28 ARG HB3 H 1.858 0.020 2 158 126 28 ARG CA C 56.001 0.100 1 159 126 28 ARG CB C 30.749 0.100 1 160 126 28 ARG N N 120.579 0.100 1 161 127 29 LEU H H 8.205 0.020 1 162 127 29 LEU HA H 4.388 0.020 1 163 127 29 LEU HB2 H 1.616 0.020 2 164 127 29 LEU HB3 H 1.616 0.020 2 165 127 29 LEU CA C 54.915 0.100 1 166 127 29 LEU CB C 42.342 0.100 1 167 127 29 LEU N N 123.692 0.100 1 168 128 30 GLN H H 8.280 0.020 1 169 128 30 GLN HA H 4.674 0.020 1 170 128 30 GLN CA C 53.393 0.100 1 171 128 30 GLN N N 122.609 0.100 1 172 131 33 PRO HA H 4.526 0.020 1 173 131 33 PRO HB2 H 2.336 0.020 2 174 131 33 PRO HB3 H 1.963 0.020 2 175 131 33 PRO CA C 62.970 0.100 1 176 131 33 PRO CB C 31.857 0.100 1 177 132 34 THR H H 8.123 0.020 1 178 132 34 THR HA H 4.317 0.020 1 179 132 34 THR HB H 4.215 0.020 1 180 132 34 THR CA C 61.833 0.100 1 181 132 34 THR CB C 69.908 0.100 1 182 132 34 THR N N 114.534 0.100 1 183 133 35 LYS H H 8.235 0.020 1 184 133 35 LYS HA H 4.353 0.020 1 185 133 35 LYS HB2 H 1.859 0.020 2 186 133 35 LYS HB3 H 1.762 0.020 2 187 133 35 LYS CA C 56.136 0.100 1 188 133 35 LYS CB C 33.083 0.100 1 189 133 35 LYS N N 123.710 0.100 1 190 134 36 ALA H H 8.243 0.020 1 191 134 36 ALA HA H 4.330 0.020 1 192 134 36 ALA HB H 1.389 0.020 1 193 134 36 ALA CA C 52.309 0.100 1 194 134 36 ALA CB C 19.151 0.100 1 195 134 36 ALA N N 125.652 0.100 1 196 135 37 GLN H H 8.280 0.020 1 197 135 37 GLN HA H 4.662 0.020 1 198 135 37 GLN HB2 H 1.960 0.020 2 199 135 37 GLN HB3 H 2.118 0.020 2 200 135 37 GLN CA C 53.487 0.100 1 201 135 37 GLN N N 120.908 0.100 1 202 136 38 PRO HA H 4.441 0.020 1 203 136 38 PRO HB2 H 1.947 0.020 2 204 136 38 PRO HB3 H 2.321 0.020 2 205 136 38 PRO CA C 63.030 0.100 1 206 136 38 PRO CB C 32.028 0.100 1 207 137 39 ALA H H 8.352 0.020 1 208 137 39 ALA HA H 4.331 0.020 1 209 137 39 ALA HB H 1.428 0.020 1 210 137 39 ALA CA C 52.518 0.100 1 211 137 39 ALA CB C 19.075 0.100 1 212 137 39 ALA N N 124.911 0.100 1 213 138 40 ARG H H 7.827 0.020 1 214 138 40 ARG HA H 4.195 0.020 1 215 138 40 ARG HB2 H 1.666 0.020 2 216 138 40 ARG HB3 H 1.797 0.020 2 217 138 40 ARG CA C 57.312 0.100 1 218 138 40 ARG N N 125.257 0.100 1 stop_ save_