data_26548 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state NMR sequential assignments of the N-terminal domain of HpDnaB helicase ; _BMRB_accession_number 26548 _BMRB_flat_file_name bmr26548.str _Entry_type original _Submission_date 2015-03-24 _Accession_date 2015-03-24 _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 Wiegand Thomas . . 2 Gardiennet Carole . . 3 Meier Beat . . 4 Bockmann Anja . . 5 Cadalbert Riccardo . . 6 Lacabanne Denis . . 7 Kunert Britta . . 8 Guentert Peter . . 9 Terradot Laurent . . 10 Ravotti Francesco . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 499 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-13 update BMRB 'update entry citation' 2015-08-24 original author 'original release' stop_ _Original_release_date 2015-08-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solid-state NMR sequential assignments of the N-terminal domain of HpDnaB helicase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26280528 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wiegand Thomas . . 2 Gardiennet Carole . . 3 Ravotti Francesco . . 4 Cadalbert Riccardo . . 5 Lacabanne Denis . . 6 Kunert Britta . . 7 Guentert Peter . . 8 Terradot Laurent . . 9 Bockmann Anja . . 10 Meier Beat . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 10 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13 _Page_last 23 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HpDnaB_Nter _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HpDnaB_Nter_chainA $HpDnaB_Nter HpDnaB_Nter_chainB $HpDnaB_Nter 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_HpDnaB_Nter _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HpDnaB_Nter _Molecular_mass . _Mol_thiol_state 'all free' _Details 'The first 6 residues - GIDPFT - are a tag' ############################## # Polymer residue sequence # ############################## _Residue_count 159 _Mol_residue_sequence ; GIDPFTMDHLKHLQQLQNIE RIVLSGIVLANHKIEEVHSV LEPSDFYYPPNGLFFEIALK LHEEDCPIDENFIRQKMPKD KQIKEEDLVAIFAASPIDNI EAYVEEIKNASIKRKLFGLA NTIREQALESAQKSSDILGA VEREVYALLNGSTIEGFRN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 GLY 2 -4 ILE 3 -3 ASP 4 -2 PRO 5 -1 PHE 6 0 THR 7 1 MET 8 2 ASP 9 3 HIS 10 4 LEU 11 5 LYS 12 6 HIS 13 7 LEU 14 8 GLN 15 9 GLN 16 10 LEU 17 11 GLN 18 12 ASN 19 13 ILE 20 14 GLU 21 15 ARG 22 16 ILE 23 17 VAL 24 18 LEU 25 19 SER 26 20 GLY 27 21 ILE 28 22 VAL 29 23 LEU 30 24 ALA 31 25 ASN 32 26 HIS 33 27 LYS 34 28 ILE 35 29 GLU 36 30 GLU 37 31 VAL 38 32 HIS 39 33 SER 40 34 VAL 41 35 LEU 42 36 GLU 43 37 PRO 44 38 SER 45 39 ASP 46 40 PHE 47 41 TYR 48 42 TYR 49 43 PRO 50 44 PRO 51 45 ASN 52 46 GLY 53 47 LEU 54 48 PHE 55 49 PHE 56 50 GLU 57 51 ILE 58 52 ALA 59 53 LEU 60 54 LYS 61 55 LEU 62 56 HIS 63 57 GLU 64 58 GLU 65 59 ASP 66 60 CYS 67 61 PRO 68 62 ILE 69 63 ASP 70 64 GLU 71 65 ASN 72 66 PHE 73 67 ILE 74 68 ARG 75 69 GLN 76 70 LYS 77 71 MET 78 72 PRO 79 73 LYS 80 74 ASP 81 75 LYS 82 76 GLN 83 77 ILE 84 78 LYS 85 79 GLU 86 80 GLU 87 81 ASP 88 82 LEU 89 83 VAL 90 84 ALA 91 85 ILE 92 86 PHE 93 87 ALA 94 88 ALA 95 89 SER 96 90 PRO 97 91 ILE 98 92 ASP 99 93 ASN 100 94 ILE 101 95 GLU 102 96 ALA 103 97 TYR 104 98 VAL 105 99 GLU 106 100 GLU 107 101 ILE 108 102 LYS 109 103 ASN 110 104 ALA 111 105 SER 112 106 ILE 113 107 LYS 114 108 ARG 115 109 LYS 116 110 LEU 117 111 PHE 118 112 GLY 119 113 LEU 120 114 ALA 121 115 ASN 122 116 THR 123 117 ILE 124 118 ARG 125 119 GLU 126 120 GLN 127 121 ALA 128 122 LEU 129 123 GLU 130 124 SER 131 125 ALA 132 126 GLN 133 127 LYS 134 128 SER 135 129 SER 136 130 ASP 137 131 ILE 138 132 LEU 139 133 GLY 140 134 ALA 141 135 VAL 142 136 GLU 143 137 ARG 144 138 GLU 145 139 VAL 146 140 TYR 147 141 ALA 148 142 LEU 149 143 LEU 150 144 ASN 151 145 GLY 152 146 SER 153 147 THR 154 148 ILE 155 149 GLU 156 150 GLY 157 151 PHE 158 152 ARG 159 153 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HpDnaB_Nter 'H. pylori' 210 Bacteria . Helicobacter pylori 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 $HpDnaB_Nter 'purified from the natural source' . Helicobacter pylori . pET151 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HpDnaB_Nter 23.5 mg/mL '[U-100% 13C; U-100% 15N]' TRIS-HCl 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' HEPES 100 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' glycerol 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN_v._3.2 _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN_v._2.4.1 _Version . loop_ _Vendor _Address _Electronic_address 'Fogh et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_13C-13C_DARR_10ms_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 10ms' _Sample_label $sample_1 save_ save_2D_13C-13C_DARR_20ms_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 20ms' _Sample_label $sample_1 save_ save_2D_13C-13C_DARR_50ms_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 50ms' _Sample_label $sample_1 save_ save_2D_13C-13C_DARR_200ms_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 200ms' _Sample_label $sample_1 save_ save_2D_15N-13C_NCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-13C NCA' _Sample_label $sample_1 save_ save_3D_15N-13C-13C_NCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-13C-13C NCACB' _Sample_label $sample_1 save_ save_3D_15N-13C-13C_NCACX_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-13C-13C NCACX' _Sample_label $sample_1 save_ save_3D_15N-13C-13C_NCAOCX_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-13C-13C NCAOCX' _Sample_label $sample_1 save_ save_3D_13C-15N-13C_CANCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-15N-13C CANCO' _Sample_label $sample_1 save_ save_3D_15N-13C-13C_NcoCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-13C-13C NcoCACB' _Sample_label $sample_1 save_ save_3D_15N-13C-13C_CANcoCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-13C-13C CANcoCA' _Sample_label $sample_1 save_ save_3D_15N-13C-13C_NCaCBCX_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-13C-13C NCaCBCX' _Sample_label $sample_1 save_ save_3D_13C-13C-13C_CCC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-13C-13C CCC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'microcrystals were obtained after one week' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 293 . 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 DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144953 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.10132912 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_ _Experiment_label '2D 13C-13C DARR 10ms' '2D 13C-13C DARR 20ms' '2D 13C-13C DARR 50ms' '2D 13C-13C DARR 200ms' '2D 15N-13C NCA' '3D 15N-13C-13C NCACB' '3D 15N-13C-13C NCACX' '3D 15N-13C-13C NCAOCX' '3D 13C-15N-13C CANCO' '3D 15N-13C-13C NcoCACB' '3D 15N-13C-13C CANcoCA' '3D 15N-13C-13C NCaCBCX' '3D 13C-13C-13C CCC' 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 HpDnaB_Nter_chainA _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 14 20 GLU C C 178.621 0.010 1 2 14 20 GLU CA C 59.498 0.055 1 3 14 20 GLU CB C 29.380 0.035 1 4 14 20 GLU CG C 36.386 0.000 1 5 14 20 GLU CD C 183.475 0.068 1 6 14 20 GLU N N 121.541 0.180 1 7 15 21 ARG C C 177.674 0.054 1 8 15 21 ARG CA C 60.522 0.028 1 9 15 21 ARG CB C 29.406 0.005 1 10 15 21 ARG CG C 29.185 0.003 1 11 15 21 ARG CD C 43.805 0.058 1 12 15 21 ARG CZ C 159.285 0.056 1 13 15 21 ARG N N 117.554 0.115 1 14 16 22 ILE C C 179.241 0.131 1 15 16 22 ILE CA C 65.642 0.062 1 16 16 22 ILE CB C 38.161 0.160 1 17 16 22 ILE CG1 C 29.582 0.088 1 18 16 22 ILE CG2 C 17.338 0.080 1 19 16 22 ILE CD1 C 14.302 0.045 1 20 16 22 ILE N N 119.751 0.174 1 21 17 23 VAL C C 177.142 0.081 1 22 17 23 VAL CA C 67.298 0.104 1 23 17 23 VAL CB C 31.624 0.090 1 24 17 23 VAL CG1 C 21.359 0.075 2 25 17 23 VAL CG2 C 25.318 0.087 2 26 17 23 VAL N N 121.157 0.236 1 27 18 24 LEU C C 178.805 0.104 1 28 18 24 LEU CA C 57.800 0.069 1 29 18 24 LEU CB C 40.578 0.088 1 30 18 24 LEU CG C 26.165 0.113 1 31 18 24 LEU CD1 C 21.690 0.053 2 32 18 24 LEU CD2 C 23.573 0.035 2 33 18 24 LEU N N 117.813 0.204 1 34 19 25 SER C C 177.764 0.011 1 35 19 25 SER CA C 60.952 0.050 1 36 19 25 SER CB C 63.210 0.085 1 37 19 25 SER N N 114.916 0.139 1 38 20 26 GLY C C 176.446 0.021 1 39 20 26 GLY CA C 47.031 0.072 1 40 20 26 GLY N N 107.978 0.107 1 41 21 27 ILE C C 177.123 0.089 1 42 21 27 ILE CA C 63.410 0.061 1 43 21 27 ILE CB C 38.128 0.074 1 44 21 27 ILE CG1 C 28.519 0.051 1 45 21 27 ILE CG2 C 18.453 0.073 1 46 21 27 ILE CD1 C 14.835 0.036 1 47 21 27 ILE N N 121.161 0.120 1 48 22 28 VAL C C 177.418 0.085 1 49 22 28 VAL CA C 66.449 0.066 1 50 22 28 VAL CB C 31.287 0.119 1 51 22 28 VAL CG1 C 23.334 0.034 2 52 22 28 VAL CG2 C 21.994 0.024 2 53 22 28 VAL N N 122.228 0.147 1 54 23 29 LEU C C 177.014 0.081 1 55 23 29 LEU CA C 56.804 0.053 1 56 23 29 LEU CB C 42.047 0.103 1 57 23 29 LEU CG C 27.189 0.094 1 58 23 29 LEU CD1 C 24.368 0.000 2 59 23 29 LEU CD2 C 23.641 0.000 2 60 23 29 LEU N N 117.244 0.157 1 61 24 30 ALA C C 175.417 0.064 1 62 24 30 ALA CA C 50.133 0.077 1 63 24 30 ALA CB C 18.728 0.089 1 64 24 30 ALA N N 124.028 0.088 1 65 25 31 ASN C C 176.876 0.077 1 66 25 31 ASN CA C 56.027 0.053 1 67 25 31 ASN CB C 38.844 0.062 1 68 25 31 ASN CG C 176.760 0.010 1 69 25 31 ASN N N 121.528 0.170 1 70 26 32 HIS C C 177.542 0.020 1 71 26 32 HIS CA C 58.216 0.101 1 72 26 32 HIS CB C 29.082 0.075 1 73 26 32 HIS CG C 134.992 0.020 1 74 26 32 HIS CD2 C 119.582 0.070 1 75 26 32 HIS N N 114.332 0.160 1 76 27 33 LYS C C 177.565 0.034 1 77 27 33 LYS CA C 57.826 0.086 1 78 27 33 LYS CB C 32.383 0.084 1 79 27 33 LYS CG C 26.324 0.139 1 80 27 33 LYS CD C 29.364 0.047 1 81 27 33 LYS CE C 42.078 0.009 1 82 27 33 LYS N N 120.063 0.073 1 83 28 34 ILE C C 175.823 0.054 1 84 28 34 ILE CA C 65.286 0.103 1 85 28 34 ILE CB C 37.549 0.051 1 86 28 34 ILE CG1 C 30.936 0.061 1 87 28 34 ILE CG2 C 15.128 0.004 1 88 28 34 ILE CD1 C 16.079 0.030 1 89 28 34 ILE N N 119.248 0.204 1 90 29 35 GLU C C 179.084 0.085 1 91 29 35 GLU CA C 59.464 0.108 1 92 29 35 GLU CB C 29.190 0.058 1 93 29 35 GLU CG C 36.410 0.000 1 94 29 35 GLU CD C 183.107 0.000 1 95 29 35 GLU N N 120.901 0.120 1 96 30 36 GLU C C 180.349 0.097 1 97 30 36 GLU CA C 58.827 0.068 1 98 30 36 GLU CB C 29.278 0.075 1 99 30 36 GLU CG C 36.273 0.057 1 100 30 36 GLU CD C 183.463 0.004 1 101 30 36 GLU N N 120.299 0.151 1 102 31 37 VAL C C 178.483 0.076 1 103 31 37 VAL CA C 66.921 0.089 1 104 31 37 VAL CB C 31.886 0.064 1 105 31 37 VAL CG1 C 22.921 0.096 1 106 31 37 VAL N N 120.426 0.087 1 107 32 38 HIS C C 174.937 0.087 1 108 32 38 HIS CA C 54.374 0.050 1 109 32 38 HIS CB C 29.469 0.043 1 110 32 38 HIS CG C 131.174 0.056 1 111 32 38 HIS CD2 C 121.835 0.066 1 112 32 38 HIS CE1 C 136.210 0.000 1 113 32 38 HIS N N 118.728 0.062 1 114 33 39 SER C C 174.036 0.087 1 115 33 39 SER CA C 61.067 0.041 1 116 33 39 SER CB C 63.002 0.052 1 117 33 39 SER N N 113.222 0.117 1 118 34 40 VAL C C 174.915 0.036 1 119 34 40 VAL CA C 63.592 0.047 1 120 34 40 VAL CB C 34.711 0.056 1 121 34 40 VAL CG1 C 21.973 0.115 2 122 34 40 VAL CG2 C 21.326 0.080 2 123 34 40 VAL N N 118.589 0.087 1 124 35 41 LEU C C 175.758 0.069 1 125 35 41 LEU CA C 53.476 0.061 1 126 35 41 LEU CB C 45.036 0.074 1 127 35 41 LEU CG C 26.157 0.076 1 128 35 41 LEU CD1 C 23.271 0.053 1 129 35 41 LEU N N 117.725 0.144 1 130 36 42 GLU C C 176.795 0.046 1 131 36 42 GLU CA C 53.257 0.054 1 132 36 42 GLU CB C 30.475 0.072 1 133 36 42 GLU CG C 35.236 0.031 1 134 36 42 GLU CD C 184.237 0.005 1 135 36 42 GLU N N 118.233 0.077 1 136 37 43 PRO C C 178.106 0.089 1 137 37 43 PRO CA C 67.237 0.103 1 138 37 43 PRO CB C 31.514 0.072 1 139 37 43 PRO CG C 28.690 0.000 1 140 37 43 PRO CD C 50.332 0.058 1 141 37 43 PRO N N 134.820 0.116 1 142 38 44 SER C C 175.427 0.089 1 143 38 44 SER CA C 59.759 0.047 1 144 38 44 SER CB C 62.718 0.057 1 145 38 44 SER N N 107.867 0.098 1 146 39 45 ASP C C 174.938 0.115 1 147 39 45 ASP CA C 56.548 0.083 1 148 39 45 ASP CB C 43.108 0.067 1 149 39 45 ASP CG C 179.819 0.021 1 150 39 45 ASP N N 120.919 0.081 1 151 40 46 PHE C C 176.773 0.154 1 152 40 46 PHE CA C 58.753 0.064 1 153 40 46 PHE CB C 37.762 0.092 1 154 40 46 PHE CG C 141.494 0.045 1 155 40 46 PHE CD1 C 131.383 0.116 1 156 40 46 PHE CD2 C 131.383 0.116 1 157 40 46 PHE CE1 C 130.264 0.015 1 158 40 46 PHE CE2 C 130.264 0.015 1 159 40 46 PHE N N 116.421 0.236 1 160 41 47 TYR CA C 59.228 0.024 1 161 41 47 TYR N N 131.379 0.175 1 162 42 48 TYR C C 174.810 0.000 1 163 43 49 PRO C C 175.341 0.102 1 164 43 49 PRO CA C 66.490 0.074 1 165 43 49 PRO CB C 29.114 0.074 1 166 43 49 PRO CG C 27.907 0.041 1 167 43 49 PRO CD C 50.764 0.096 1 168 43 49 PRO N N 141.526 0.116 1 169 44 50 PRO C C 177.877 0.051 1 170 44 50 PRO CA C 65.878 0.075 1 171 44 50 PRO CB C 32.023 0.078 1 172 44 50 PRO CG C 28.956 0.077 1 173 44 50 PRO CD C 48.785 0.092 1 174 44 50 PRO N N 134.163 0.176 1 175 45 51 ASN C C 177.181 0.079 1 176 45 51 ASN CA C 54.368 0.052 1 177 45 51 ASN CB C 37.468 0.111 1 178 45 51 ASN CG C 173.511 0.034 1 179 45 51 ASN N N 113.256 0.168 1 180 46 52 GLY C C 175.755 0.043 1 181 46 52 GLY CA C 47.592 0.043 1 182 46 52 GLY N N 107.449 0.125 1 183 47 53 LEU C C 178.340 0.072 1 184 47 53 LEU CA C 57.195 0.059 1 185 47 53 LEU CB C 41.285 0.079 1 186 47 53 LEU CG C 27.086 0.051 1 187 47 53 LEU CD1 C 24.624 0.000 1 188 47 53 LEU CD2 C 24.624 0.000 1 189 47 53 LEU N N 121.966 0.112 1 190 48 54 PHE C C 176.913 0.073 1 191 48 54 PHE CA C 61.808 0.072 1 192 48 54 PHE CB C 38.829 0.072 1 193 48 54 PHE CG C 138.279 0.000 1 194 48 54 PHE CD1 C 132.322 0.000 1 195 48 54 PHE CD2 C 132.322 0.000 1 196 48 54 PHE N N 120.233 0.070 1 197 49 55 PHE C C 175.868 0.044 1 198 49 55 PHE CA C 60.518 0.086 1 199 49 55 PHE CB C 38.893 0.060 1 200 49 55 PHE CG C 139.036 0.039 1 201 49 55 PHE CD1 C 130.893 0.049 1 202 49 55 PHE CD2 C 130.893 0.049 1 203 49 55 PHE CE1 C 128.610 0.000 1 204 49 55 PHE CE2 C 128.610 0.000 1 205 49 55 PHE N N 118.163 0.199 1 206 50 56 GLU C C 179.357 0.095 1 207 50 56 GLU CA C 60.219 0.083 1 208 50 56 GLU CB C 29.917 0.085 1 209 50 56 GLU CG C 36.550 0.049 1 210 50 56 GLU CD C 182.449 0.000 1 211 50 56 GLU N N 118.432 0.073 1 212 51 57 ILE C C 177.591 0.051 1 213 51 57 ILE CA C 64.854 0.103 1 214 51 57 ILE CB C 37.725 0.083 1 215 51 57 ILE CG1 C 28.428 0.054 1 216 51 57 ILE CG2 C 18.481 0.057 1 217 51 57 ILE CD1 C 14.110 0.091 1 218 51 57 ILE N N 120.251 0.201 1 219 52 58 ALA C C 178.784 0.071 1 220 52 58 ALA CA C 55.277 0.038 1 221 52 58 ALA CB C 17.541 0.071 1 222 52 58 ALA N N 122.554 0.041 1 223 53 59 LEU C C 179.892 0.038 1 224 53 59 LEU CA C 57.638 0.049 1 225 53 59 LEU CB C 41.402 0.058 1 226 53 59 LEU CG C 25.440 0.035 1 227 53 59 LEU CD1 C 24.713 0.017 1 228 53 59 LEU N N 117.452 0.101 1 229 54 60 LYS C C 179.069 0.081 1 230 54 60 LYS CA C 58.770 0.036 1 231 54 60 LYS CB C 31.752 0.040 1 232 54 60 LYS CG C 24.739 0.016 1 233 54 60 LYS CE C 41.465 0.013 1 234 54 60 LYS N N 121.294 0.125 1 235 55 61 LEU C C 178.976 0.190 1 236 55 61 LEU CA C 57.856 0.064 1 237 55 61 LEU CB C 40.551 0.100 1 238 55 61 LEU CG C 27.114 0.107 1 239 55 61 LEU CD1 C 23.628 0.035 1 240 55 61 LEU N N 119.648 0.126 1 241 56 62 HIS C C 179.361 0.084 1 242 56 62 HIS CA C 59.459 0.058 1 243 56 62 HIS CB C 29.798 0.064 1 244 56 62 HIS CG C 132.681 0.081 1 245 56 62 HIS CD2 C 120.099 0.037 1 246 56 62 HIS N N 117.872 0.184 1 247 57 63 GLU C C 177.607 0.071 1 248 57 63 GLU CA C 58.714 0.043 1 249 57 63 GLU CB C 29.390 0.036 1 250 57 63 GLU CG C 36.245 0.124 1 251 57 63 GLU N N 120.335 0.197 1 252 58 64 GLU C C 174.991 0.097 1 253 58 64 GLU CA C 55.367 0.059 1 254 58 64 GLU CB C 29.456 0.046 1 255 58 64 GLU CG C 36.333 0.058 1 256 58 64 GLU CD C 183.796 0.010 1 257 58 64 GLU N N 116.933 0.077 1 258 59 65 ASP C C 174.888 0.121 1 259 59 65 ASP CA C 55.239 0.052 1 260 59 65 ASP CB C 39.273 0.083 1 261 59 65 ASP CG C 181.795 0.064 1 262 59 65 ASP N N 117.251 0.095 1 263 60 66 CYS C C 171.449 0.080 1 264 60 66 CYS CA C 56.359 0.065 1 265 60 66 CYS CB C 28.774 0.056 1 266 60 66 CYS N N 117.409 0.185 1 267 61 67 PRO C C 173.549 0.051 1 268 61 67 PRO CA C 62.471 0.074 1 269 61 67 PRO CB C 32.053 0.051 1 270 61 67 PRO CG C 27.537 0.059 1 271 61 67 PRO CD C 50.176 0.064 1 272 61 67 PRO N N 135.509 0.116 1 273 62 68 ILE C C 174.108 0.102 1 274 62 68 ILE CA C 60.190 0.055 1 275 62 68 ILE CB C 37.312 0.075 1 276 62 68 ILE CG1 C 27.426 0.049 1 277 62 68 ILE CG2 C 19.081 0.035 1 278 62 68 ILE CD1 C 15.749 0.043 1 279 62 68 ILE N N 118.142 0.088 1 280 63 69 ASP C C 174.819 0.089 1 281 63 69 ASP CA C 51.498 0.073 1 282 63 69 ASP CB C 42.241 0.067 1 283 63 69 ASP CG C 177.399 0.037 1 284 63 69 ASP N N 121.776 0.133 1 285 64 70 GLU C C 176.961 0.079 1 286 64 70 GLU CA C 60.330 0.072 1 287 64 70 GLU CB C 28.486 0.040 1 288 64 70 GLU CG C 35.512 0.094 1 289 64 70 GLU CD C 182.180 0.000 1 290 64 70 GLU N N 118.687 0.165 1 291 65 71 ASN C C 178.023 0.063 1 292 65 71 ASN CA C 55.992 0.053 1 293 65 71 ASN CB C 38.322 0.065 1 294 65 71 ASN CG C 176.108 0.021 1 295 65 71 ASN N N 115.869 0.142 1 296 66 72 PHE C C 178.626 0.080 1 297 66 72 PHE CA C 63.078 0.085 1 298 66 72 PHE CB C 39.019 0.036 1 299 66 72 PHE CG C 141.932 0.085 1 300 66 72 PHE CD1 C 131.526 0.045 1 301 66 72 PHE CD2 C 131.526 0.045 1 302 66 72 PHE N N 119.532 0.112 1 303 67 73 ILE C C 177.216 0.075 1 304 67 73 ILE CA C 63.173 0.052 1 305 67 73 ILE CB C 35.928 0.049 1 306 67 73 ILE CG1 C 27.586 0.061 1 307 67 73 ILE CG2 C 16.302 0.031 1 308 67 73 ILE CD1 C 10.198 0.028 1 309 67 73 ILE N N 119.550 0.073 1 310 68 74 ARG C C 179.741 0.084 1 311 68 74 ARG CA C 60.286 0.059 1 312 68 74 ARG CB C 29.888 0.083 1 313 68 74 ARG CG C 28.449 0.045 1 314 68 74 ARG CD C 42.964 0.069 1 315 68 74 ARG CZ C 160.483 0.030 1 316 68 74 ARG N N 115.011 0.117 1 317 69 75 GLN C C 178.009 0.005 1 318 69 75 GLN CA C 58.536 0.071 1 319 69 75 GLN CB C 29.458 0.045 1 320 69 75 GLN CG C 34.155 0.052 1 321 69 75 GLN N N 116.957 0.141 1 322 70 76 LYS C C 175.796 0.054 1 323 70 76 LYS CA C 54.514 0.120 1 324 70 76 LYS CB C 32.372 0.068 1 325 70 76 LYS CG C 25.436 0.047 1 326 70 76 LYS CD C 28.492 0.000 1 327 70 76 LYS N N 116.605 0.166 1 328 71 77 MET C C 173.690 0.030 1 329 71 77 MET CA C 53.791 0.084 1 330 71 77 MET CB C 32.470 0.049 1 331 71 77 MET CG C 32.086 0.000 1 332 71 77 MET N N 121.808 0.165 1 333 77 83 ILE C C 175.227 0.047 1 334 77 83 ILE CA C 61.033 0.123 1 335 77 83 ILE CB C 39.542 0.066 1 336 77 83 ILE CG2 C 18.065 0.002 1 337 77 83 ILE N N 123.692 0.046 1 338 78 84 LYS C C 178.193 0.075 1 339 78 84 LYS CA C 56.574 0.063 1 340 78 84 LYS CB C 32.779 0.090 1 341 78 84 LYS CG C 25.327 0.052 1 342 78 84 LYS CD C 29.108 0.033 1 343 78 84 LYS N N 127.908 0.168 1 344 79 85 GLU C C 178.662 0.122 1 345 79 85 GLU CA C 59.645 0.076 1 346 79 85 GLU CB C 29.318 0.086 1 347 79 85 GLU CG C 34.849 0.043 1 348 79 85 GLU CD C 183.302 0.092 1 349 79 85 GLU N N 124.050 0.151 1 350 80 86 GLU C C 178.806 0.099 1 351 80 86 GLU CA C 59.561 0.028 1 352 80 86 GLU CB C 28.911 0.049 1 353 80 86 GLU CG C 36.021 0.000 1 354 80 86 GLU CD C 180.615 0.000 1 355 80 86 GLU N N 115.347 0.115 1 356 81 87 ASP C C 177.880 0.152 1 357 81 87 ASP CA C 56.821 0.066 1 358 81 87 ASP CB C 41.770 0.038 1 359 81 87 ASP N N 118.240 0.104 1 360 82 88 LEU C C 178.748 0.065 1 361 82 88 LEU CA C 57.497 0.078 1 362 82 88 LEU CB C 42.097 0.039 1 363 82 88 LEU CG C 26.116 0.068 1 364 82 88 LEU CD1 C 23.872 0.000 1 365 82 88 LEU N N 120.836 0.152 1 366 83 89 VAL C C 177.952 0.078 1 367 83 89 VAL CA C 66.079 0.069 1 368 83 89 VAL CB C 31.796 0.068 1 369 83 89 VAL CG1 C 22.749 0.033 2 370 83 89 VAL CG2 C 21.078 0.037 2 371 83 89 VAL N N 118.830 0.170 1 372 84 90 ALA C C 179.398 0.086 1 373 84 90 ALA CA C 54.156 0.063 1 374 84 90 ALA CB C 17.844 0.036 1 375 84 90 ALA N N 117.399 0.130 1 376 85 91 ILE C C 176.872 0.045 1 377 85 91 ILE CA C 64.882 0.090 1 378 85 91 ILE CB C 38.016 0.075 1 379 85 91 ILE CG1 C 30.715 0.048 1 380 85 91 ILE CG2 C 16.409 0.039 1 381 85 91 ILE CD1 C 13.866 0.000 1 382 85 91 ILE N N 116.293 0.101 1 383 86 92 PHE C C 177.346 0.038 1 384 86 92 PHE CA C 60.302 0.068 1 385 86 92 PHE CB C 38.192 0.055 1 386 86 92 PHE CG C 141.235 0.072 1 387 86 92 PHE CD1 C 132.170 0.056 1 388 86 92 PHE CD2 C 132.170 0.056 1 389 86 92 PHE CE1 C 130.038 0.000 1 390 86 92 PHE CE2 C 130.038 0.000 1 391 86 92 PHE N N 114.989 0.177 1 392 87 93 ALA C C 177.762 0.056 1 393 87 93 ALA CA C 51.944 0.077 1 394 87 93 ALA CB C 19.199 0.058 1 395 87 93 ALA N N 118.652 0.090 1 396 88 94 ALA C C 177.692 0.165 1 397 88 94 ALA CA C 52.249 0.043 1 398 88 94 ALA CB C 18.720 0.068 1 399 88 94 ALA N N 122.653 0.160 1 400 89 95 SER C C 172.208 0.000 1 401 89 95 SER CA C 56.125 0.054 1 402 89 95 SER CB C 63.204 0.038 1 403 89 95 SER N N 119.913 0.191 1 404 94 100 ILE C C 176.902 0.000 1 405 95 101 GLU C C 178.585 0.027 1 406 95 101 GLU CA C 60.789 0.066 1 407 95 101 GLU CB C 28.972 0.050 1 408 95 101 GLU CG C 36.616 0.000 1 409 95 101 GLU CD C 184.124 0.003 1 410 95 101 GLU N N 123.198 0.134 1 411 96 102 ALA C C 180.718 0.068 1 412 96 102 ALA CA C 54.713 0.034 1 413 96 102 ALA CB C 18.084 0.029 1 414 96 102 ALA N N 120.622 0.263 1 415 97 103 TYR CA C 59.489 0.042 1 416 97 103 TYR CB C 40.210 0.000 1 417 97 103 TYR CG C 138.268 0.000 1 418 97 103 TYR CE1 C 118.628 0.000 1 419 97 103 TYR CE2 C 118.628 0.000 1 420 97 103 TYR CZ C 159.315 0.000 1 421 97 103 TYR N N 117.867 0.173 1 422 100 106 GLU C C 179.645 0.000 1 423 100 106 GLU CA C 58.856 0.000 1 424 101 107 ILE C C 178.600 0.099 1 425 101 107 ILE CA C 65.119 0.073 1 426 101 107 ILE CB C 38.677 0.026 1 427 101 107 ILE CG1 C 28.857 0.006 1 428 101 107 ILE CG2 C 17.099 0.073 1 429 101 107 ILE CD1 C 15.882 0.000 1 430 101 107 ILE N N 120.802 0.126 1 431 102 108 LYS C C 177.815 0.039 1 432 102 108 LYS CA C 57.708 0.123 1 433 102 108 LYS CB C 31.613 0.080 1 434 102 108 LYS CG C 23.585 0.057 1 435 102 108 LYS CD C 27.814 0.000 1 436 102 108 LYS CE C 42.187 0.000 1 437 102 108 LYS N N 120.406 0.211 1 438 103 109 ASN CA C 55.796 0.045 1 439 103 109 ASN CB C 37.782 0.000 1 440 103 109 ASN N N 117.336 0.102 1 441 104 110 ALA C C 179.310 0.054 1 442 104 110 ALA CA C 55.254 0.071 1 443 104 110 ALA CB C 17.681 0.156 1 444 104 110 ALA N N 122.086 0.325 1 445 105 111 SER C C 178.263 0.000 1 446 105 111 SER CA C 60.398 0.039 1 447 105 111 SER CB C 62.741 0.034 1 448 105 111 SER N N 113.415 0.123 1 449 106 112 ILE C C 178.706 0.024 1 450 106 112 ILE CA C 65.396 0.066 1 451 106 112 ILE CB C 38.059 0.048 1 452 106 112 ILE CG2 C 16.085 0.000 1 453 106 112 ILE N N 118.876 0.180 1 454 107 113 LYS C C 178.462 0.075 1 455 107 113 LYS CA C 61.421 0.064 1 456 107 113 LYS CB C 32.818 0.083 1 457 107 113 LYS CG C 28.144 0.030 1 458 107 113 LYS N N 118.532 0.214 1 459 108 114 ARG C C 180.291 0.115 1 460 108 114 ARG CA C 60.861 0.064 1 461 108 114 ARG CB C 29.842 0.082 1 462 108 114 ARG CD C 43.922 0.048 1 463 108 114 ARG N N 117.617 0.158 1 464 109 115 LYS C C 180.550 0.101 1 465 109 115 LYS CA C 59.731 0.084 1 466 109 115 LYS CB C 32.797 0.045 1 467 109 115 LYS CG C 25.964 0.076 1 468 109 115 LYS CD C 29.757 0.000 1 469 109 115 LYS CE C 42.183 0.000 1 470 109 115 LYS N N 122.032 0.094 1 471 110 116 LEU C C 177.848 0.000 1 472 110 116 LEU CA C 57.960 0.053 1 473 110 116 LEU CB C 42.834 0.068 1 474 110 116 LEU CG C 26.621 0.021 1 475 110 116 LEU N N 120.971 0.221 1 476 111 117 PHE C C 176.942 0.159 1 477 111 117 PHE CA C 62.289 0.148 1 478 111 117 PHE CB C 39.115 0.047 1 479 111 117 PHE N N 119.576 0.032 1 480 112 118 GLY C C 177.282 0.218 1 481 112 118 GLY CA C 47.483 0.132 1 482 112 118 GLY N N 106.244 0.170 1 483 113 119 LEU C C 177.362 0.035 1 484 113 119 LEU CA C 57.979 0.087 1 485 113 119 LEU CB C 43.136 0.088 1 486 113 119 LEU CG C 26.619 0.069 1 487 113 119 LEU CD1 C 25.544 0.012 2 488 113 119 LEU CD2 C 22.915 0.006 2 489 113 119 LEU N N 122.416 0.184 1 490 114 120 ALA C C 179.220 0.108 1 491 114 120 ALA CA C 55.288 0.061 1 492 114 120 ALA CB C 17.779 0.120 1 493 114 120 ALA N N 119.975 0.156 1 494 115 121 ASN C C 177.000 0.035 1 495 115 121 ASN CA C 56.902 0.125 1 496 115 121 ASN CB C 39.198 0.081 1 497 115 121 ASN CG C 175.630 0.000 1 498 115 121 ASN N N 115.901 0.349 1 499 116 122 THR C C 176.903 0.058 1 500 116 122 THR CA C 67.161 0.090 1 501 116 122 THR CB C 68.626 0.085 1 502 116 122 THR CG2 C 21.241 0.060 1 503 116 122 THR N N 117.008 0.210 1 504 117 123 ILE CA C 65.985 0.123 1 505 117 123 ILE CB C 38.144 0.091 1 506 117 123 ILE CG1 C 27.789 0.000 1 507 117 123 ILE CG2 C 17.264 0.018 1 508 117 123 ILE N N 121.230 0.124 1 509 120 126 GLN C C 179.405 0.059 1 510 120 126 GLN CA C 58.807 0.056 1 511 120 126 GLN CB C 27.699 0.056 1 512 120 126 GLN CG C 34.810 0.026 1 513 120 126 GLN N N 120.004 0.164 1 514 121 127 ALA C C 180.294 0.063 1 515 121 127 ALA CA C 55.089 0.074 1 516 121 127 ALA CB C 17.193 0.033 1 517 121 127 ALA N N 124.326 0.133 1 518 122 128 LEU C C 180.508 0.037 1 519 122 128 LEU CA C 57.837 0.057 1 520 122 128 LEU CB C 40.862 0.064 1 521 122 128 LEU CG C 26.595 0.000 1 522 122 128 LEU CD1 C 25.923 0.092 1 523 122 128 LEU N N 118.823 0.168 1 524 123 129 GLU C C 179.100 0.028 1 525 123 129 GLU CA C 59.494 0.096 1 526 123 129 GLU CB C 29.308 0.081 1 527 123 129 GLU CG C 36.306 0.034 1 528 123 129 GLU CD C 182.863 0.000 1 529 123 129 GLU N N 121.925 0.160 1 530 124 130 SER C C 178.152 0.133 1 531 124 130 SER CA C 61.362 0.072 1 532 124 130 SER CB C 62.648 0.023 1 533 124 130 SER N N 115.624 0.063 1 534 125 131 ALA C C 179.510 0.031 1 535 125 131 ALA CA C 55.347 0.121 1 536 125 131 ALA CB C 17.219 0.031 1 537 125 131 ALA N N 124.826 0.086 1 538 126 132 GLN C C 178.525 0.094 1 539 126 132 GLN CA C 59.082 0.095 1 540 126 132 GLN CB C 27.770 0.038 1 541 126 132 GLN CG C 33.511 0.000 1 542 126 132 GLN N N 121.326 0.214 1 543 127 133 LYS C C 180.594 0.087 1 544 127 133 LYS CA C 59.669 0.062 1 545 127 133 LYS CB C 32.039 0.059 1 546 127 133 LYS CG C 25.962 0.026 1 547 127 133 LYS CD C 29.280 0.047 1 548 127 133 LYS CE C 42.130 0.000 1 549 127 133 LYS N N 119.858 0.189 1 550 128 134 SER C C 177.174 0.047 1 551 128 134 SER CA C 62.148 0.031 1 552 128 134 SER CB C 62.459 0.063 1 553 128 134 SER N N 113.871 0.110 1 554 129 135 SER C C 176.908 0.046 1 555 129 135 SER CA C 62.613 0.052 1 556 129 135 SER CB C 62.670 0.068 1 557 129 135 SER N N 120.667 0.075 1 558 130 136 ASP C C 179.560 0.118 1 559 130 136 ASP CA C 57.324 0.045 1 560 130 136 ASP CB C 40.005 0.075 1 561 130 136 ASP CG C 178.350 0.008 1 562 130 136 ASP N N 123.283 0.164 1 563 131 137 ILE C C 177.490 0.032 1 564 131 137 ILE CA C 63.655 0.049 1 565 131 137 ILE CB C 38.372 0.003 1 566 131 137 ILE CD1 C 18.496 0.000 1 567 131 137 ILE N N 121.220 0.160 1 568 132 138 LEU C C 178.832 0.082 1 569 132 138 LEU CA C 58.271 0.067 1 570 132 138 LEU CB C 41.887 0.103 1 571 132 138 LEU CG C 26.713 0.080 1 572 132 138 LEU CD1 C 24.029 0.000 1 573 132 138 LEU N N 121.821 0.222 1 574 133 139 GLY C C 176.145 0.062 1 575 133 139 GLY CA C 47.076 0.049 1 576 133 139 GLY N N 104.652 0.207 1 577 134 140 ALA C C 180.729 0.171 1 578 134 140 ALA CA C 54.821 0.078 1 579 134 140 ALA CB C 18.181 0.061 1 580 134 140 ALA N N 123.642 0.094 1 581 135 141 VAL C C 178.506 0.011 1 582 135 141 VAL CA C 66.388 0.064 1 583 135 141 VAL CB C 31.958 0.053 1 584 135 141 VAL CG1 C 22.195 0.024 2 585 135 141 VAL CG2 C 23.919 0.099 2 586 135 141 VAL N N 118.681 0.122 1 587 147 153 THR C C 177.142 0.082 1 588 147 153 THR CA C 60.720 0.080 1 589 147 153 THR CB C 71.390 0.151 1 590 147 153 THR CG2 C 22.131 0.083 1 591 147 153 THR N N 108.640 0.000 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details 'resonances which show peak doubling' loop_ _Experiment_label '2D 13C-13C DARR 10ms' '2D 13C-13C DARR 20ms' '2D 13C-13C DARR 50ms' '2D 13C-13C DARR 200ms' '3D 15N-13C-13C NCACB' '3D 15N-13C-13C NCACX' '3D 15N-13C-13C NCAOCX' '3D 13C-15N-13C CANCO' '3D 15N-13C-13C NcoCACB' '3D 15N-13C-13C CANcoCA' '3D 15N-13C-13C NCaCBCX' '3D 13C-13C-13C CCC' 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 HpDnaB_Nter_chainB _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 1 116 122 THR C C 176.692 0.000 1 2 116 122 THR CA C 67.121 0.017 1 3 116 122 THR CB C 68.387 0.049 1 4 116 122 THR CG2 C 21.630 0.057 1 5 116 122 THR N N 116.396 0.110 1 6 123 129 GLU C C 179.413 0.000 1 7 123 129 GLU CA C 59.648 0.096 1 8 123 129 GLU CB C 31.556 0.021 1 9 123 129 GLU N N 118.067 0.002 1 10 124 130 SER C C 177.513 0.048 1 11 124 130 SER CA C 62.419 0.036 1 12 124 130 SER CB C 62.520 0.026 1 13 124 130 SER N N 117.552 0.198 1 14 125 131 ALA CA C 55.318 0.036 1 15 125 131 ALA CB C 17.234 0.055 1 16 125 131 ALA N N 126.374 0.113 1 17 127 133 LYS CA C 59.529 0.082 1 18 127 133 LYS CB C 33.260 0.136 1 19 127 133 LYS CG C 25.982 0.082 1 20 127 133 LYS N N 119.471 0.142 1 stop_ save_