data_6805 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Letter to the Editor: NMR assignments of the free and bound-state components of an anti-idiotypic affibody complex ; _BMRB_accession_number 6805 _BMRB_flat_file_name bmr6805.str _Entry_type original _Submission_date 2005-09-01 _Accession_date 2005-09-01 _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 Dogan Jakob . . 2 Lendel Christofer . . 3 Hard Torleif . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 358 "13C chemical shifts" 247 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-07 update author 'complete entry citation' 2006-04-20 update author 'update the protein names, etc.' 2006-03-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Assignments of the Free and Bound-state Protein Components of an Anti-idiotypic Affibody Complex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16456703 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dogan Jakob . . 2 Lendel Christofer . . 3 Hard Torleif . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 'Suppl. 5' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13 _Page_last 13 _Year 2006 _Details 'The first and second authors contributed equally to this publication' save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name anti-Ztaq _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label anti-Ztaq $anti-Ztaq stop_ _System_molecular_weight 6419.3 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_anti-Ztaq _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common anti-Ztaq _Molecular_mass 6419.3 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; VDNKFNKERVIAIGEIMRLP NLNSLQVVAFINSLRDDPSQ SANLLAEAKKLNDAQAPK ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 ASP 3 ASN 4 LYS 5 PHE 6 ASN 7 LYS 8 GLU 9 ARG 10 VAL 11 ILE 12 ALA 13 ILE 14 GLY 15 GLU 16 ILE 17 MET 18 ARG 19 LEU 20 PRO 21 ASN 22 LEU 23 ASN 24 SER 25 LEU 26 GLN 27 VAL 28 VAL 29 ALA 30 PHE 31 ILE 32 ASN 33 SER 34 LEU 35 ARG 36 ASP 37 ASP 38 PRO 39 SER 40 GLN 41 SER 42 ALA 43 ASN 44 LEU 45 LEU 46 ALA 47 GLU 48 ALA 49 LYS 50 LYS 51 LEU 52 ASN 53 ASP 54 ALA 55 GLN 56 ALA 57 PRO 58 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 6806 anti-Ztaq 100.00 58 100.00 100.00 2.89e-31 PDB 2B87 "Structural Basis For Molecular Recognition In An Affibody:affibody Complex" 100.00 58 100.00 100.00 2.89e-31 PDB 2B89 "Structural Basis For Molecular Recognition In An Affibody:affibody Complex" 100.00 58 100.00 100.00 2.89e-31 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 $anti-Ztaq . . . . . . 'It is an engineered protein based on Staphylocoocal protein A.' 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 $anti-Ztaq 'recombinant technology' . . . . . 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 _Concentration_max_value _Isotopic_labeling $anti-Ztaq 1.5 mM . '[U-13C; U-15N]' 'Potassium Phosphate' 20 mM . . 'Sodium Chloride' 50 mM . . 'Sodium Azide' 0.01 % . . D2O 10 '% v/v' 100 . stop_ save_ ############################ # Computer software used # ############################ save_ANSIG_for_WINDOWS _Saveframe_category software _Name 'ANSIG for WINDOWS' _Version . loop_ _Task assignment 'Data analysis' stop_ _Details 'Data analysis and assignment' save_ save_BRUKER_XWIN-NMR _Saveframe_category software _Name XWIN-NMR _Version . loop_ _Task processing stop_ _Details processing save_ save_NMRPIPE _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 600 _Details . save_ save_500MHz _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 500 _Details . save_ save_800MHz _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label . save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_(H)CC(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH _Sample_label . save_ save_15N-NOESY_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-NOESY HSQC' _Sample_label . save_ save_15N-TOCSY_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-TOCSY HSQC' _Sample_label . save_ save_13C-NOESY_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-NOESY HSQC' _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '20mM KPi, 50mM NaCl, 0.01% NaN3, 10 vol% D2O, pH=6.4, T=298K' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.4 0.1 pH pressure 1 0 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 H2O H 1 protons ppm 4.753 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name anti-Ztaq _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 VAL HA H 3.77 0.005 1 2 1 1 VAL HB H 2.18 0.005 1 3 1 1 VAL HG1 H 1.01 0.005 1 4 1 1 VAL HG2 H 1.01 0.005 1 5 1 1 VAL CA C 61.3 0.05 1 6 1 1 VAL CB C 32.9 0.05 1 7 1 1 VAL CG1 C 20.5 0.05 1 8 1 1 VAL CG2 C 19.8 0.05 1 9 2 2 ASP HA H 4.70 0.005 1 10 2 2 ASP HB2 H 2.71 0.005 2 11 2 2 ASP HB3 H 2.64 0.005 2 12 2 2 ASP C C 175.7 0.05 1 13 2 2 ASP CA C 54.2 0.05 1 14 2 2 ASP CB C 41.5 0.05 1 15 3 3 ASN H H 8.56 0.005 1 16 3 3 ASN HA H 4.69 0.005 1 17 3 3 ASN HB2 H 2.80 0.005 1 18 3 3 ASN HB3 H 2.80 0.005 1 19 3 3 ASN HD21 H 6.89 0.005 2 20 3 3 ASN HD22 H 7.62 0.005 2 21 3 3 ASN C C 175.8 0.05 1 22 3 3 ASN CA C 53.3 0.05 1 23 3 3 ASN CB C 39.0 0.05 1 24 3 3 ASN N N 121.7 0.05 1 25 3 3 ASN ND2 N 113.2 0.05 1 26 4 4 LYS H H 8.38 0.005 1 27 4 4 LYS HA H 4.11 0.005 1 28 4 4 LYS HB2 H 1.70 0.005 1 29 4 4 LYS HB3 H 1.62 0.005 1 30 4 4 LYS HG2 H 1.17 0.005 1 31 4 4 LYS HG3 H 1.17 0.005 1 32 4 4 LYS HD2 H 1.56 0.005 1 33 4 4 LYS HD3 H 1.56 0.005 1 34 4 4 LYS HE2 H 2.89 0.005 1 35 4 4 LYS HE3 H 2.89 0.005 1 36 4 4 LYS C C 177.1 0.05 1 37 4 4 LYS CA C 57.8 0.05 1 38 4 4 LYS CB C 32.6 0.05 1 39 4 4 LYS CG C 24.6 0.05 1 40 4 4 LYS CD C 29.1 0.05 1 41 4 4 LYS CE C 42.0 0.05 1 42 4 4 LYS N N 122.3 0.05 1 43 5 5 PHE H H 8.34 0.005 1 44 5 5 PHE HA H 4.56 0.005 1 45 5 5 PHE HB2 H 2.95 0.005 1 46 5 5 PHE HB3 H 3.14 0.005 1 47 5 5 PHE HD1 H 7.21 0.005 1 48 5 5 PHE HD2 H 7.21 0.005 1 49 5 5 PHE HE1 H 7.36 0.005 1 50 5 5 PHE HE2 H 7.36 0.005 1 51 5 5 PHE HZ H 7.31 0.005 1 52 5 5 PHE C C 175.8 0.05 1 53 5 5 PHE CA C 58.6 0.05 1 54 5 5 PHE CB C 38.5 0.05 1 55 5 5 PHE N N 119.2 0.05 1 56 6 6 ASN H H 7.82 0.005 1 57 6 6 ASN HA H 4.53 0.005 1 58 6 6 ASN HB2 H 2.91 0.005 2 59 6 6 ASN HB3 H 2.84 0.005 2 60 6 6 ASN HD21 H 6.96 0.005 2 61 6 6 ASN HD22 H 7.69 0.005 2 62 6 6 ASN C C 176.5 0.05 1 63 6 6 ASN CA C 54.9 0.05 1 64 6 6 ASN CB C 38.7 0.05 1 65 6 6 ASN N N 120.3 0.05 1 66 6 6 ASN ND2 N 113.1 0.05 1 67 7 7 LYS H H 8.40 0.005 1 68 7 7 LYS HA H 3.98 0.005 1 69 7 7 LYS HB2 H 1.88 0.005 2 70 7 7 LYS HB3 H 1.83 0.005 2 71 7 7 LYS HG2 H 1.49 0.005 2 72 7 7 LYS HG3 H 1.40 0.005 2 73 7 7 LYS HD2 H 1.70 0.005 1 74 7 7 LYS HD3 H 1.70 0.005 1 75 7 7 LYS HE2 H 2.96 0.005 1 76 7 7 LYS HE3 H 2.96 0.005 1 77 7 7 LYS C C 178.1 0.05 1 78 7 7 LYS CA C 59.6 0.05 1 79 7 7 LYS CB C 32.2 0.05 1 80 7 7 LYS CG C 24.9 0.05 1 81 7 7 LYS CD C 29.3 0.05 1 82 7 7 LYS CE C 42.0 0.05 1 83 7 7 LYS N N 121.6 0.05 1 84 8 8 GLU H H 8.48 0.005 1 85 8 8 GLU HA H 3.98 0.005 1 86 8 8 GLU HB2 H 2.07 0.005 1 87 8 8 GLU HB3 H 2.19 0.005 1 88 8 8 GLU HG2 H 2.42 0.005 2 89 8 8 GLU HG3 H 2.38 0.005 2 90 8 8 GLU C C 179.1 0.05 1 91 8 8 GLU CA C 59.9 0.05 1 92 8 8 GLU CB C 29.0 0.05 1 93 8 8 GLU CG C 37.0 0.05 1 94 8 8 GLU N N 119.6 0.05 1 95 9 9 ARG H H 8.22 0.005 1 96 9 9 ARG HA H 4.16 0.005 1 97 9 9 ARG HB2 H 2.06 0.005 2 98 9 9 ARG HB3 H 1.84 0.005 2 99 9 9 ARG HG2 H 1.69 0.005 2 100 9 9 ARG HG3 H 1.62 0.005 2 101 9 9 ARG HD2 H 3.12 0.005 2 102 9 9 ARG HD3 H 3.08 0.005 2 103 9 9 ARG HE H 7.40 0.005 1 104 9 9 ARG C C 177.3 0.05 1 105 9 9 ARG CA C 59.4 0.05 1 106 9 9 ARG CB C 30.2 0.05 1 107 9 9 ARG CG C 27.2 0.05 1 108 9 9 ARG CD C 44.0 0.05 1 109 9 9 ARG N N 121.4 0.05 1 110 9 9 ARG NE N 83.9 0.05 1 111 10 10 VAL H H 7.79 0.005 1 112 10 10 VAL HA H 3.63 0.005 1 113 10 10 VAL HB H 2.21 0.005 1 114 10 10 VAL HG1 H 0.96 0.005 1 115 10 10 VAL HG2 H 1.07 0.005 1 116 10 10 VAL C C 178.9 0.05 1 117 10 10 VAL CA C 66.4 0.05 1 118 10 10 VAL CB C 31.8 0.05 1 119 10 10 VAL CG1 C 21.6 0.05 1 120 10 10 VAL CG2 C 23.0 0.05 1 121 10 10 VAL N N 119.5 0.05 1 122 11 11 ILE H H 7.95 0.005 1 123 11 11 ILE HA H 3.74 0.005 1 124 11 11 ILE HB H 1.88 0.005 1 125 11 11 ILE HG12 H 1.68 0.005 2 126 11 11 ILE HG13 H 1.18 0.005 2 127 11 11 ILE HG2 H 0.89 0.005 1 128 11 11 ILE HD1 H 0.82 0.005 1 129 11 11 ILE C C 178.6 0.05 1 130 11 11 ILE CA C 64.3 0.05 1 131 11 11 ILE CB C 38.0 0.05 1 132 11 11 ILE CG1 C 29.0 0.05 1 133 11 11 ILE CG2 C 17.2 0.05 1 134 11 11 ILE CD1 C 13.0 0.05 1 135 11 11 ILE N N 122.1 0.05 1 136 12 12 ALA H H 8.08 0.005 1 137 12 12 ALA HA H 4.04 0.005 1 138 12 12 ALA HB H 1.47 0.005 1 139 12 12 ALA C C 179.2 0.05 1 140 12 12 ALA CA C 55.5 0.05 1 141 12 12 ALA CB C 18.4 0.05 1 142 12 12 ALA N N 122.9 0.05 1 143 13 13 ILE H H 8.34 0.005 1 144 13 13 ILE HA H 3.39 0.005 1 145 13 13 ILE HB H 1.88 0.005 1 146 13 13 ILE HG12 H 1.95 0.005 2 147 13 13 ILE HG13 H 0.89 0.005 2 148 13 13 ILE HG2 H 0.84 0.005 1 149 13 13 ILE HD1 H 0.81 0.005 1 150 13 13 ILE C C 177.7 0.05 1 151 13 13 ILE CA C 66.0 0.05 1 152 13 13 ILE CB C 37.8 0.05 1 153 13 13 ILE CG1 C 30.3 0.05 1 154 13 13 ILE CG2 C 17.4 0.05 1 155 13 13 ILE CD1 C 13.9 0.05 1 156 13 13 ILE N N 117.7 0.05 1 157 14 14 GLY H H 7.81 0.005 1 158 14 14 GLY HA2 H 3.88 0.005 2 159 14 14 GLY HA3 H 3.62 0.005 2 160 14 14 GLY C C 176.1 0.05 1 161 14 14 GLY CA C 47.3 0.05 1 162 14 14 GLY N N 105.9 0.05 1 163 15 15 GLU H H 7.85 0.005 1 164 15 15 GLU HA H 3.99 0.005 1 165 15 15 GLU HB2 H 2.08 0.005 2 166 15 15 GLU HB3 H 1.96 0.005 2 167 15 15 GLU HG2 H 2.29 0.005 2 168 15 15 GLU HG3 H 2.22 0.005 2 169 15 15 GLU C C 179.9 0.05 1 170 15 15 GLU CA C 59.1 0.05 1 171 15 15 GLU CB C 30.0 0.05 1 172 15 15 GLU CG C 36.2 0.05 1 173 15 15 GLU N N 120.0 0.05 1 174 16 16 ILE H H 8.25 0.005 1 175 16 16 ILE HA H 3.48 0.005 1 176 16 16 ILE HB H 1.87 0.005 1 177 16 16 ILE HG12 H 1.73 0.005 2 178 16 16 ILE HG13 H 0.63 0.005 2 179 16 16 ILE HG2 H 0.80 0.005 1 180 16 16 ILE HD1 H 0.44 0.005 1 181 16 16 ILE C C 177.8 0.05 1 182 16 16 ILE CA C 64.9 0.05 1 183 16 16 ILE CB C 37.7 0.05 1 184 16 16 ILE CG1 C 30.0 0.05 1 185 16 16 ILE CG2 C 17.3 0.05 1 186 16 16 ILE CD1 C 12.8 0.05 1 187 16 16 ILE N N 121.2 0.05 1 188 17 17 MET H H 7.89 0.005 1 189 17 17 MET HA H 4.10 0.005 1 190 17 17 MET HB2 H 2.03 0.005 2 191 17 17 MET HB3 H 2.01 0.005 2 192 17 17 MET HG2 H 2.62 0.005 2 193 17 17 MET HG3 H 2.52 0.005 2 194 17 17 MET HE H 1.96 0.005 1 195 17 17 MET C C 176.7 0.05 1 196 17 17 MET CA C 57.4 0.05 1 197 17 17 MET CB C 32.1 0.05 1 198 17 17 MET CG C 32.6 0.05 1 199 17 17 MET CE C 17.0 0.05 1 200 17 17 MET N N 114.9 0.05 1 201 18 18 ARG H H 7.19 0.005 1 202 18 18 ARG HA H 4.38 0.005 1 203 18 18 ARG HB2 H 1.96 0.005 1 204 18 18 ARG HB3 H 1.82 0.005 1 205 18 18 ARG HG2 H 1.73 0.005 2 206 18 18 ARG HG3 H 1.69 0.005 2 207 18 18 ARG HD2 H 3.16 0.005 1 208 18 18 ARG HD3 H 3.16 0.005 1 209 18 18 ARG HE H 7.23 0.005 1 210 18 18 ARG C C 176.2 0.05 1 211 18 18 ARG CA C 56.0 0.05 1 212 18 18 ARG CB C 31.1 0.05 1 213 18 18 ARG CG C 27.6 0.05 1 214 18 18 ARG CD C 43.6 0.05 1 215 18 18 ARG N N 116.4 0.05 1 216 18 18 ARG NE N 85.2 0.05 1 217 19 19 LEU H H 7.19 0.005 1 218 19 19 LEU HA H 4.49 0.005 1 219 19 19 LEU HB2 H 1.94 0.005 1 220 19 19 LEU HB3 H 1.20 0.005 1 221 19 19 LEU HG H 2.06 0.005 1 222 19 19 LEU HD1 H 0.70 0.005 1 223 19 19 LEU HD2 H 0.81 0.005 1 224 19 19 LEU C C 176.6 0.05 1 225 19 19 LEU CA C 52.6 0.05 1 226 19 19 LEU CB C 39.7 0.05 1 227 19 19 LEU CG C 25.3 0.05 1 228 19 19 LEU CD1 C 27.2 0.05 1 229 19 19 LEU CD2 C 23.3 0.05 1 230 19 19 LEU N N 124.8 0.05 1 231 20 20 PRO HA H 4.38 0.005 1 232 20 20 PRO HB2 H 2.27 0.005 2 233 20 20 PRO HB3 H 1.96 0.005 2 234 20 20 PRO HG2 H 2.11 0.005 2 235 20 20 PRO HG3 H 1.96 0.005 2 236 20 20 PRO HD2 H 4.06 0.005 2 237 20 20 PRO HD3 H 3.80 0.005 2 238 20 20 PRO C C 178.0 0.05 1 239 20 20 PRO CA C 64.6 0.05 1 240 20 20 PRO CB C 32.8 0.05 1 241 20 20 PRO CG C 27.2 0.05 1 242 20 20 PRO CD C 51.3 0.05 1 243 21 21 ASN H H 8.81 0.005 1 244 21 21 ASN HA H 4.96 0.005 1 245 21 21 ASN HB2 H 2.88 0.005 2 246 21 21 ASN HB3 H 2.84 0.005 2 247 21 21 ASN HD21 H 6.98 0.005 2 248 21 21 ASN HD22 H 7.41 0.005 2 249 21 21 ASN C C 176.4 0.05 1 250 21 21 ASN CA C 52.6 0.05 1 251 21 21 ASN CB C 38.8 0.05 1 252 21 21 ASN N N 114.0 0.05 1 253 21 21 ASN ND2 N 115.6 0.05 1 254 22 22 LEU H H 6.74 0.005 1 255 22 22 LEU HA H 4.44 0.005 1 256 22 22 LEU HB2 H 1.83 0.005 1 257 22 22 LEU HB3 H 1.49 0.005 1 258 22 22 LEU HG H 1.69 0.005 1 259 22 22 LEU HD1 H 0.98 0.005 1 260 22 22 LEU HD2 H 0.85 0.005 1 261 22 22 LEU C C 176.9 0.05 1 262 22 22 LEU CA C 54.3 0.05 1 263 22 22 LEU CB C 42.7 0.05 1 264 22 22 LEU CG C 27.2 0.05 1 265 22 22 LEU CD1 C 27.1 0.05 1 266 22 22 LEU CD2 C 22.4 0.05 1 267 22 22 LEU N N 119.1 0.05 1 268 23 23 ASN H H 8.84 0.005 1 269 23 23 ASN HA H 4.97 0.005 1 270 23 23 ASN HB2 H 3.21 0.005 1 271 23 23 ASN HB3 H 2.80 0.005 1 272 23 23 ASN HD21 H 7.00 0.005 2 273 23 23 ASN HD22 H 7.65 0.005 2 274 23 23 ASN C C 176.4 0.05 1 275 23 23 ASN CA C 51.4 0.05 1 276 23 23 ASN CB C 39.3 0.05 1 277 23 23 ASN N N 121.4 0.05 1 278 23 23 ASN ND2 N 113.8 0.05 1 279 24 24 SER H H 8.77 0.005 1 280 24 24 SER HA H 4.08 0.005 1 281 24 24 SER HB2 H 3.90 0.005 1 282 24 24 SER HB3 H 3.90 0.005 1 283 24 24 SER C C 176.1 0.05 1 284 24 24 SER CA C 62.3 0.05 1 285 24 24 SER CB C 62.9 0.05 1 286 24 24 SER N N 115.6 0.05 1 287 25 25 LEU H H 7.92 0.005 1 288 25 25 LEU HA H 4.05 0.005 1 289 25 25 LEU HB2 H 1.53 0.005 2 290 25 25 LEU HB3 H 1.81 0.005 2 291 25 25 LEU HG H 1.66 0.005 1 292 25 25 LEU HD1 H 0.88 0.005 1 293 25 25 LEU HD2 H 0.84 0.005 1 294 25 25 LEU C C 180.4 0.05 1 295 25 25 LEU CA C 58.0 0.05 1 296 25 25 LEU CB C 41.3 0.05 1 297 25 25 LEU CG C 27.1 0.05 1 298 25 25 LEU CD1 C 25.0 0.05 1 299 25 25 LEU CD2 C 23.5 0.05 1 300 25 25 LEU N N 122.5 0.05 1 301 26 26 GLN H H 8.07 0.005 1 302 26 26 GLN HA H 3.93 0.005 1 303 26 26 GLN HB2 H 2.58 0.005 1 304 26 26 GLN HB3 H 1.69 0.005 1 305 26 26 GLN HG2 H 2.67 0.005 2 306 26 26 GLN HG3 H 2.31 0.005 2 307 26 26 GLN HE21 H 7.66 0.005 2 308 26 26 GLN HE22 H 8.34 0.005 2 309 26 26 GLN C C 178.3 0.05 1 310 26 26 GLN CA C 58.3 0.05 1 311 26 26 GLN CB C 28.6 0.05 1 312 26 26 GLN CG C 34.4 0.05 1 313 26 26 GLN N N 120.7 0.05 1 314 26 26 GLN NE2 N 114.1 0.05 1 315 27 27 VAL H H 8.01 0.005 1 316 27 27 VAL HA H 3.51 0.005 1 317 27 27 VAL HB H 2.19 0.005 1 318 27 27 VAL HG1 H 0.93 0.005 1 319 27 27 VAL HG2 H 1.03 0.005 1 320 27 27 VAL C C 177.6 0.05 1 321 27 27 VAL CA C 68.1 0.05 1 322 27 27 VAL CB C 32.0 0.05 1 323 27 27 VAL CG1 C 22.1 0.05 1 324 27 27 VAL CG2 C 23.9 0.05 1 325 27 27 VAL N N 119.4 0.05 1 326 28 28 VAL H H 7.84 0.005 1 327 28 28 VAL HA H 3.46 0.005 1 328 28 28 VAL HB H 2.08 0.005 1 329 28 28 VAL HG1 H 0.91 0.005 1 330 28 28 VAL HG2 H 1.06 0.005 1 331 28 28 VAL C C 177.1 0.05 1 332 28 28 VAL CA C 66.9 0.05 1 333 28 28 VAL CB C 31.7 0.05 1 334 28 28 VAL CG1 C 21.3 0.05 1 335 28 28 VAL CG2 C 23.5 0.05 1 336 28 28 VAL N N 118.3 0.05 1 337 29 29 ALA H H 7.69 0.005 1 338 29 29 ALA HA H 4.09 0.005 1 339 29 29 ALA HB H 1.31 0.005 1 340 29 29 ALA C C 181.4 0.05 1 341 29 29 ALA CA C 55.4 0.05 1 342 29 29 ALA CB C 17.8 0.05 1 343 29 29 ALA N N 122.1 0.05 1 344 30 30 PHE H H 8.15 0.005 1 345 30 30 PHE HA H 4.36 0.005 1 346 30 30 PHE HB2 H 3.14 0.005 1 347 30 30 PHE HB3 H 2.96 0.005 1 348 30 30 PHE HD1 H 7.24 0.005 1 349 30 30 PHE HD2 H 7.24 0.005 1 350 30 30 PHE HE1 H 7.26 0.005 1 351 30 30 PHE HE2 H 7.26 0.005 1 352 30 30 PHE HZ H 7.09 0.005 1 353 30 30 PHE C C 178.2 0.05 1 354 30 30 PHE CA C 62.3 0.05 1 355 30 30 PHE CB C 39.3 0.05 1 356 30 30 PHE N N 117.6 0.05 1 357 31 31 ILE H H 8.52 0.005 1 358 31 31 ILE HA H 3.60 0.005 1 359 31 31 ILE HB H 1.99 0.005 1 360 31 31 ILE HG12 H 1.78 0.005 2 361 31 31 ILE HG13 H 1.20 0.005 2 362 31 31 ILE HG2 H 0.85 0.005 1 363 31 31 ILE HD1 H 0.79 0.005 1 364 31 31 ILE C C 178.3 0.05 1 365 31 31 ILE CA C 65.6 0.05 1 366 31 31 ILE CB C 36.7 0.05 1 367 31 31 ILE CG1 C 29.4 0.05 1 368 31 31 ILE CG2 C 17.5 0.05 1 369 31 31 ILE CD1 C 13.5 0.05 1 370 31 31 ILE N N 120.3 0.05 1 371 32 32 ASN H H 8.83 0.005 1 372 32 32 ASN HA H 4.38 0.005 1 373 32 32 ASN HB2 H 2.90 0.005 2 374 32 32 ASN HB3 H 2.87 0.005 2 375 32 32 ASN HD21 H 6.81 0.005 2 376 32 32 ASN HD22 H 7.55 0.005 2 377 32 32 ASN C C 178.0 0.05 1 378 32 32 ASN CA C 56.4 0.05 1 379 32 32 ASN CB C 37.9 0.05 1 380 32 32 ASN N N 120.1 0.05 1 381 32 32 ASN ND2 N 112.7 0.05 1 382 33 33 SER H H 8.05 0.005 1 383 33 33 SER HA H 4.27 0.005 1 384 33 33 SER HB2 H 4.07 0.005 1 385 33 33 SER HB3 H 3.94 0.005 1 386 33 33 SER C C 176.3 0.05 1 387 33 33 SER CA C 62.4 0.05 1 388 33 33 SER CB C 63.4 0.05 1 389 33 33 SER N N 117.2 0.05 1 390 34 34 LEU H H 8.06 0.005 1 391 34 34 LEU HA H 3.88 0.005 1 392 34 34 LEU HB2 H 1.31 0.005 2 393 34 34 LEU HB3 H 1.91 0.005 2 394 34 34 LEU HG H 1.83 0.005 1 395 34 34 LEU HD1 H 0.80 0.005 1 396 34 34 LEU HD2 H 0.85 0.005 1 397 34 34 LEU C C 178.0 0.05 1 398 34 34 LEU CA C 57.3 0.05 1 399 34 34 LEU CB C 42.3 0.05 1 400 34 34 LEU CG C 27.2 0.05 1 401 34 34 LEU CD1 C 26.2 0.05 1 402 34 34 LEU CD2 C 25.6 0.05 1 403 34 34 LEU N N 123.5 0.05 1 404 35 35 ARG H H 8.03 0.005 1 405 35 35 ARG HA H 3.92 0.005 1 406 35 35 ARG HB2 H 2.08 0.005 1 407 35 35 ARG HB3 H 1.90 0.005 1 408 35 35 ARG HG2 H 1.86 0.005 2 409 35 35 ARG HG3 H 1.56 0.005 2 410 35 35 ARG HD2 H 3.17 0.005 1 411 35 35 ARG HD3 H 3.17 0.005 1 412 35 35 ARG HE H 7.26 0.005 1 413 35 35 ARG C C 177.9 0.05 1 414 35 35 ARG CA C 58.9 0.05 1 415 35 35 ARG CB C 30.0 0.05 1 416 35 35 ARG CG C 27.5 0.05 1 417 35 35 ARG CD C 43.8 0.05 1 418 35 35 ARG N N 119.0 0.05 1 419 35 35 ARG NE N 85.2 0.05 1 420 36 36 ASP H H 7.60 0.005 1 421 36 36 ASP HA H 4.47 0.005 1 422 36 36 ASP HB2 H 2.69 0.005 1 423 36 36 ASP HB3 H 2.69 0.005 1 424 36 36 ASP C C 176.9 0.05 1 425 36 36 ASP CA C 56.5 0.05 1 426 36 36 ASP CB C 41.1 0.05 1 427 36 36 ASP N N 118.2 0.05 1 428 37 37 ASP H H 7.61 0.005 1 429 37 37 ASP HA H 4.96 0.005 1 430 37 37 ASP HB2 H 2.55 0.005 2 431 37 37 ASP HB3 H 2.90 0.005 2 432 37 37 ASP CA C 51.6 0.05 1 433 37 37 ASP CB C 40.6 0.05 1 434 37 37 ASP N N 114.8 0.05 1 435 38 38 PRO HA H 4.41 0.005 1 436 38 38 PRO HB2 H 2.14 0.005 2 437 38 38 PRO HB3 H 1.96 0.005 2 438 38 38 PRO HG2 H 2.04 0.005 2 439 38 38 PRO HG3 H 1.96 0.005 2 440 38 38 PRO HD2 H 3.90 0.005 2 441 38 38 PRO HD3 H 3.56 0.005 2 442 38 38 PRO C C 178.5 0.05 1 443 38 38 PRO CA C 64.2 0.05 1 444 38 38 PRO CB C 31.9 0.05 1 445 38 38 PRO CG C 27.1 0.05 1 446 38 38 PRO CD C 50.3 0.05 1 447 39 39 SER H H 8.19 0.005 1 448 39 39 SER HA H 3.72 0.005 1 449 39 39 SER HB2 H 3.74 0.005 1 450 39 39 SER HB3 H 3.74 0.005 1 451 39 39 SER C C 175.9 0.05 1 452 39 39 SER CA C 61.0 0.05 1 453 39 39 SER CB C 62.6 0.05 1 454 39 39 SER N N 117.0 0.05 1 455 40 40 GLN H H 7.48 0.005 1 456 40 40 GLN HA H 4.55 0.005 1 457 40 40 GLN HB2 H 1.91 0.005 1 458 40 40 GLN HB3 H 2.57 0.005 1 459 40 40 GLN HG2 H 2.39 0.005 2 460 40 40 GLN HG3 H 2.23 0.005 2 461 40 40 GLN HE21 H 6.82 0.005 2 462 40 40 GLN HE22 H 7.46 0.005 2 463 40 40 GLN C C 175.9 0.05 1 464 40 40 GLN CA C 55.3 0.05 1 465 40 40 GLN CB C 28.3 0.05 1 466 40 40 GLN CG C 33.5 0.05 1 467 40 40 GLN N N 120.7 0.05 1 468 40 40 GLN NE2 N 114.4 0.05 1 469 41 41 SER H H 7.52 0.005 1 470 41 41 SER HA H 3.87 0.005 1 471 41 41 SER HB2 H 3.90 0.005 2 472 41 41 SER HB3 H 3.73 0.005 2 473 41 41 SER C C 174.4 0.05 1 474 41 41 SER CA C 63.8 0.05 1 475 41 41 SER CB C 63.2 0.05 1 476 41 41 SER N N 116.4 0.05 1 477 42 42 ALA H H 8.53 0.005 1 478 42 42 ALA HA H 4.08 0.005 1 479 42 42 ALA HB H 1.41 0.005 1 480 42 42 ALA C C 181.0 0.05 1 481 42 42 ALA CA C 55.6 0.05 1 482 42 42 ALA CB C 17.6 0.05 1 483 42 42 ALA N N 123.4 0.05 1 484 43 43 ASN H H 8.05 0.005 1 485 43 43 ASN HA H 4.48 0.005 1 486 43 43 ASN HB2 H 2.85 0.005 1 487 43 43 ASN HB3 H 2.85 0.005 1 488 43 43 ASN HD21 H 6.96 0.005 2 489 43 43 ASN HD22 H 7.72 0.005 2 490 43 43 ASN C C 178.0 0.05 1 491 43 43 ASN CA C 56.0 0.05 1 492 43 43 ASN CB C 38.1 0.05 1 493 43 43 ASN N N 119.1 0.05 1 494 43 43 ASN ND2 N 113.4 0.05 1 495 44 44 LEU H H 8.66 0.005 1 496 44 44 LEU HA H 4.19 0.005 1 497 44 44 LEU HB2 H 1.81 0.005 1 498 44 44 LEU HB3 H 1.33 0.005 1 499 44 44 LEU HG H 1.86 0.005 1 500 44 44 LEU HD1 H 0.85 0.005 1 501 44 44 LEU HD2 H 1.03 0.005 1 502 44 44 LEU C C 178.7 0.05 1 503 44 44 LEU CA C 57.9 0.05 1 504 44 44 LEU CB C 41.7 0.05 1 505 44 44 LEU CG C 27.4 0.05 1 506 44 44 LEU CD1 C 26.0 0.05 1 507 44 44 LEU CD2 C 23.4 0.05 1 508 44 44 LEU N N 122.3 0.05 1 509 45 45 LEU H H 8.33 0.005 1 510 45 45 LEU HA H 3.82 0.005 1 511 45 45 LEU HB2 H 1.81 0.005 2 512 45 45 LEU HB3 H 1.51 0.005 2 513 45 45 LEU HG H 1.55 0.005 1 514 45 45 LEU HD1 H 0.86 0.005 1 515 45 45 LEU HD2 H 0.86 0.005 1 516 45 45 LEU C C 178.2 0.05 1 517 45 45 LEU CA C 58.0 0.05 1 518 45 45 LEU CB C 41.5 0.05 1 519 45 45 LEU CG C 27.2 0.05 1 520 45 45 LEU CD1 C 23.9 0.05 1 521 45 45 LEU CD2 C 25.1 0.05 1 522 45 45 LEU N N 120.4 0.05 1 523 46 46 ALA H H 7.56 0.005 1 524 46 46 ALA HA H 4.03 0.005 1 525 46 46 ALA HB H 1.53 0.005 1 526 46 46 ALA C C 181.2 0.05 1 527 46 46 ALA CA C 55.4 0.05 1 528 46 46 ALA CB C 17.7 0.05 1 529 46 46 ALA N N 120.7 0.05 1 530 47 47 GLU H H 8.04 0.005 1 531 47 47 GLU HA H 4.03 0.005 1 532 47 47 GLU HB2 H 2.27 0.005 1 533 47 47 GLU HB3 H 2.27 0.005 1 534 47 47 GLU HG2 H 2.46 0.005 2 535 47 47 GLU HG3 H 2.44 0.005 2 536 47 47 GLU C C 179.0 0.05 1 537 47 47 GLU CA C 59.3 0.05 1 538 47 47 GLU CB C 29.5 0.05 1 539 47 47 GLU CG C 35.8 0.05 1 540 47 47 GLU N N 120.6 0.05 1 541 48 48 ALA H H 8.51 0.005 1 542 48 48 ALA HA H 3.66 0.005 1 543 48 48 ALA HB H 0.59 0.005 1 544 48 48 ALA C C 179.5 0.05 1 545 48 48 ALA CA C 55.4 0.05 1 546 48 48 ALA CB C 17.5 0.05 1 547 48 48 ALA N N 124.5 0.05 1 548 49 49 LYS H H 8.31 0.005 1 549 49 49 LYS HA H 3.78 0.005 1 550 49 49 LYS HB2 H 1.81 0.005 1 551 49 49 LYS HB3 H 1.95 0.005 1 552 49 49 LYS HG2 H 1.59 0.005 2 553 49 49 LYS HG3 H 1.34 0.005 2 554 49 49 LYS HD2 H 1.66 0.005 2 555 49 49 LYS HD3 H 1.60 0.005 2 556 49 49 LYS HE2 H 2.95 0.005 2 557 49 49 LYS HE3 H 2.81 0.005 2 558 49 49 LYS C C 178.8 0.05 1 559 49 49 LYS CA C 60.3 0.05 1 560 49 49 LYS CB C 32.3 0.05 1 561 49 49 LYS CG C 26.6 0.05 1 562 49 49 LYS CD C 29.4 0.05 1 563 49 49 LYS CE C 41.9 0.05 1 564 49 49 LYS N N 118.9 0.05 1 565 50 50 LYS H H 7.69 0.005 1 566 50 50 LYS HA H 4.12 0.005 1 567 50 50 LYS HB2 H 1.95 0.005 1 568 50 50 LYS HB3 H 1.95 0.005 1 569 50 50 LYS HG2 H 1.62 0.005 2 570 50 50 LYS HG3 H 1.42 0.005 2 571 50 50 LYS HD2 H 1.71 0.005 1 572 50 50 LYS HD3 H 1.71 0.005 1 573 50 50 LYS HE2 H 2.93 0.005 1 574 50 50 LYS HE3 H 2.93 0.005 1 575 50 50 LYS C C 179.9 0.05 1 576 50 50 LYS CA C 59.6 0.05 1 577 50 50 LYS CB C 32.5 0.05 1 578 50 50 LYS CG C 25.1 0.05 1 579 50 50 LYS CD C 29.6 0.05 1 580 50 50 LYS CE C 42.0 0.05 1 581 50 50 LYS N N 121.0 0.05 1 582 51 51 LEU H H 8.14 0.005 1 583 51 51 LEU HA H 4.14 0.005 1 584 51 51 LEU HB2 H 1.73 0.005 1 585 51 51 LEU HB3 H 1.73 0.005 1 586 51 51 LEU HG H 1.58 0.005 1 587 51 51 LEU HD1 H 0.97 0.005 1 588 51 51 LEU HD2 H 0.97 0.005 1 589 51 51 LEU C C 178.2 0.05 1 590 51 51 LEU CA C 57.7 0.05 1 591 51 51 LEU CB C 42.1 0.05 1 592 51 51 LEU CG C 26.8 0.05 1 593 51 51 LEU CD1 C 24.0 0.05 1 594 51 51 LEU CD2 C 24.6 0.05 1 595 51 51 LEU N N 123.2 0.05 1 596 52 52 ASN H H 8.57 0.005 1 597 52 52 ASN HA H 3.93 0.005 1 598 52 52 ASN HB2 H 3.09 0.005 2 599 52 52 ASN HB3 H 2.40 0.005 2 600 52 52 ASN HD21 H 6.84 0.005 2 601 52 52 ASN HD22 H 7.94 0.005 2 602 52 52 ASN C C 177.6 0.05 1 603 52 52 ASN CA C 58.1 0.05 1 604 52 52 ASN CB C 41.6 0.05 1 605 52 52 ASN N N 117.6 0.05 1 606 52 52 ASN ND2 N 116.8 0.05 1 607 53 53 ASP H H 8.06 0.005 1 608 53 53 ASP HA H 4.47 0.005 1 609 53 53 ASP HB2 H 2.77 0.005 2 610 53 53 ASP HB3 H 2.72 0.005 2 611 53 53 ASP C C 178.9 0.05 1 612 53 53 ASP CA C 57.0 0.05 1 613 53 53 ASP CB C 40.0 0.05 1 614 53 53 ASP N N 119.5 0.05 1 615 54 54 ALA H H 8.05 0.005 1 616 54 54 ALA HA H 4.23 0.005 1 617 54 54 ALA HB H 1.58 0.005 1 618 54 54 ALA C C 179.4 0.05 1 619 54 54 ALA CA C 54.3 0.05 1 620 54 54 ALA CB C 18.5 0.05 1 621 54 54 ALA N N 123.6 0.05 1 622 55 55 GLN H H 7.55 0.005 1 623 55 55 GLN HA H 4.37 0.005 1 624 55 55 GLN HB2 H 1.74 0.005 1 625 55 55 GLN HB3 H 2.49 0.005 1 626 55 55 GLN HG2 H 2.63 0.005 2 627 55 55 GLN HG3 H 2.32 0.005 2 628 55 55 GLN HE21 H 7.22 0.005 2 629 55 55 GLN HE22 H 8.68 0.005 2 630 55 55 GLN C C 174.1 0.05 1 631 55 55 GLN CA C 55.0 0.05 1 632 55 55 GLN CB C 28.2 0.05 1 633 55 55 GLN CG C 35.7 0.05 1 634 55 55 GLN N N 115.7 0.05 1 635 55 55 GLN NE2 N 111.7 0.05 1 636 56 56 ALA H H 7.09 0.005 1 637 56 56 ALA HA H 4.34 0.005 1 638 56 56 ALA HB H 1.43 0.005 1 639 56 56 ALA C C 175.5 0.05 1 640 56 56 ALA CA C 51.0 0.05 1 641 56 56 ALA CB C 17.9 0.05 1 642 56 56 ALA N N 125.2 0.05 1 643 57 57 PRO HA H 4.42 0.005 1 644 57 57 PRO HB2 H 2.30 0.005 2 645 57 57 PRO HB3 H 1.96 0.005 2 646 57 57 PRO HG2 H 2.10 0.005 2 647 57 57 PRO HG3 H 2.06 0.005 2 648 57 57 PRO HD2 H 3.79 0.005 2 649 57 57 PRO HD3 H 3.62 0.005 2 650 57 57 PRO C C 176.1 0.05 1 651 57 57 PRO CA C 63.3 0.05 1 652 57 57 PRO CB C 32.0 0.05 1 653 57 57 PRO CG C 27.5 0.05 1 654 57 57 PRO CD C 50.6 0.05 1 655 58 58 LYS H H 8.04 0.005 1 656 58 58 LYS HA H 4.17 0.005 1 657 58 58 LYS HB2 H 1.70 0.005 1 658 58 58 LYS HB3 H 1.85 0.005 1 659 58 58 LYS HG2 H 1.43 0.005 1 660 58 58 LYS HG3 H 1.43 0.005 1 661 58 58 LYS HD2 H 1.68 0.005 1 662 58 58 LYS HD3 H 1.68 0.005 1 663 58 58 LYS HE2 H 3.02 0.005 1 664 58 58 LYS HE3 H 3.02 0.005 1 665 58 58 LYS C C 181.5 0.05 1 666 58 58 LYS CA C 57.6 0.05 1 667 58 58 LYS CB C 33.8 0.05 1 668 58 58 LYS CG C 24.6 0.05 1 669 58 58 LYS CD C 29.0 0.05 1 670 58 58 LYS CE C 42.3 0.05 1 671 58 58 LYS N N 128.1 0.05 1 stop_ save_