data_25230 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Human FAAP20 UBZ-Ubiquitin Complex ; _BMRB_accession_number 25230 _BMRB_flat_file_name bmr25230.str _Entry_type original _Submission_date 2014-09-16 _Accession_date 2014-09-16 _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 Wang Su . . 2 Wojtaszek Jessica L. . 3 Zhou Pei . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 710 "13C chemical shifts" 522 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-22 update BMRB 'update entry citation' 2014-12-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25229 'Human FAAP20 UBZ' stop_ _Original_release_date 2016-09-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Ubiquitin recognition by FAAP20 expands the complex interface beyond the canonical UBZ domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25414354 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wojtaszek Jessica L. . 2 Wang Su . . 3 Kim Hyungjin . . 4 Wu Qinglin . . 5 D'Andrea Alan D . 6 Zhou Pei . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 42 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13997 _Page_last 14005 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human FAAP20 UBZ-Ubiquitin Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label UBZ $UBZ Ubiquitin $Ubiquitin 'ZINC ION' $entity_ZN 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_UBZ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common UBZ _Molecular_mass 4853.517 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; SHMGAAALRSCPMCQKEFAP RLTQLDVDSHLAQCLAESTE DVTW ; loop_ _Residue_seq_code _Residue_label 1 SER 2 HIS 3 MET 4 GLY 5 ALA 6 ALA 7 ALA 8 LEU 9 ARG 10 SER 11 CYS 12 PRO 13 MET 14 CYS 15 GLN 16 LYS 17 GLU 18 PHE 19 ALA 20 PRO 21 ARG 22 LEU 23 THR 24 GLN 25 LEU 26 ASP 27 VAL 28 ASP 29 SER 30 HIS 31 LEU 32 ALA 33 GLN 34 CYS 35 LEU 36 ALA 37 GLU 38 SER 39 THR 40 GLU 41 ASP 42 VAL 43 THR 44 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ubiquitin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ubiquitin _Molecular_mass 8802.141 _Mol_thiol_state . _Details . _Residue_count 78 _Mol_residue_sequence ; SHMQIFVKTLTGKTITLEVE PSDTIENVKAKIQDKEGIPP DQQRLIFAGKQLEDGRTLSD YNIQKESTLHLVLRLRGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 99 SER 2 100 HIS 3 101 MET 4 102 GLN 5 103 ILE 6 104 PHE 7 105 VAL 8 106 LYS 9 107 THR 10 108 LEU 11 109 THR 12 110 GLY 13 111 LYS 14 112 THR 15 113 ILE 16 114 THR 17 115 LEU 18 116 GLU 19 117 VAL 20 118 GLU 21 119 PRO 22 120 SER 23 121 ASP 24 122 THR 25 123 ILE 26 124 GLU 27 125 ASN 28 126 VAL 29 127 LYS 30 128 ALA 31 129 LYS 32 130 ILE 33 131 GLN 34 132 ASP 35 133 LYS 36 134 GLU 37 135 GLY 38 136 ILE 39 137 PRO 40 138 PRO 41 139 ASP 42 140 GLN 43 141 GLN 44 142 ARG 45 143 LEU 46 144 ILE 47 145 PHE 48 146 ALA 49 147 GLY 50 148 LYS 51 149 GLN 52 150 LEU 53 151 GLU 54 152 ASP 55 153 GLY 56 154 ARG 57 155 THR 58 156 LEU 59 157 SER 60 158 ASP 61 159 TYR 62 160 ASN 63 161 ILE 64 162 GLN 65 163 LYS 66 164 GLU 67 165 SER 68 166 THR 69 167 LEU 70 168 HIS 71 169 LEU 72 170 VAL 73 171 LEU 74 172 ARG 75 173 LEU 76 174 ARG 77 175 GLY 78 176 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $UBZ Human 9606 Eukaryota Metazoa Homo sapiens C1orf86 $Ubiquitin Human 9606 Eukaryota Metazoa Homo sapiens . 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 $UBZ 'recombinant technology' . . . . pet15b $Ubiquitin 'recombinant technology' . . . . pet15b $entity_ZN 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N13C_Ubi _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ubiquitin 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' $UBZ 2 mM 'natural abundance' stop_ save_ save_15N13C_UBZ_Ubi _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UBZ 0.8 mM '[U-100% 13C; U-100% 15N]' $Ubiquitin 0.8 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' stop_ save_ save_15N13C_UBZ_Ubi_NOE _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ubiquitin 3 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' $UBZ 3 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_15N13C_UBZ_NOE _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ubiquitin 3 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' $UBZ 3 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_15N13C_Ubi_NOE _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ubiquitin 3 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' $UBZ 3 mM 'natural abundance' stop_ save_ save_15N13C_Ubi_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ubiquitin 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' $UBZ 2 mM 'natural abundance' stop_ save_ save_15N13C_UBZ_Ubi_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UBZ 0.8 mM '[U-100% 13C; U-100% 15N]' $Ubiquitin 0.8 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SCRUB _Saveframe_category software _Name SCRUB _Version . loop_ _Vendor _Address _Electronic_address 'Coggins and Zhou' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N13C_Ubi save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N13C_UBZ_Ubi save_ save_4D_sparse-sampled_HCCH_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D sparse-sampled HCCH TOCSY' _Sample_label $15N13C_Ubi_D2O save_ save_3D_sparse-sampled_HA(CA)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HA(CA)NH' _Sample_label $15N13C_Ubi save_ save_3D_sparse-sampled_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HNCO' _Sample_label $15N13C_Ubi save_ save_3D_sparse-sampled_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HNCA' _Sample_label $15N13C_Ubi save_ save_3D_sparse-sampled_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HNCACB' _Sample_label $15N13C_Ubi save_ save_3D_sparse-sampled_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HN(CO)CA' _Sample_label $15N13C_Ubi save_ save_3D_sparse-sampled_HN(COCA)CB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HN(COCA)CB' _Sample_label $15N13C_Ubi save_ save_4D_sparse-sampled_HC(CO)NH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '4D sparse-sampled HC(CO)NH-TOCSY' _Sample_label $15N13C_Ubi save_ save_4D_sparse-sampled_CHNH_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '4D sparse-sampled CHNH NOESY' _Sample_label $15N13C_Ubi save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N13C_Ubi save_ save_3D_sparse-sampled_HA(CACO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HA(CACO)NH' _Sample_label $15N13C_UBZ_Ubi save_ save_3D_sparse-sampled_HA(CA)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HA(CA)NH' _Sample_label $15N13C_UBZ_Ubi save_ save_3D_sparse-sampled_HNCO_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HNCO' _Sample_label $15N13C_UBZ_Ubi save_ save_3D_sparse-sampled_HNCA_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HNCA' _Sample_label $15N13C_UBZ_Ubi save_ save_3D_sparse-sampled_HNCACB_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HNCACB' _Sample_label $15N13C_UBZ_Ubi save_ save_3D_sparse-sampled_HN(CO)CA_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HN(CO)CA' _Sample_label $15N13C_UBZ_Ubi save_ save_4D_sparse-sampled_HC(CO)NH-TOCSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '4D sparse-sampled HC(CO)NH-TOCSY' _Sample_label $15N13C_UBZ_Ubi save_ save_4D_sparse-sampled_CHNH_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '4D sparse-sampled CHNH NOESY' _Sample_label $15N13C_UBZ_Ubi save_ save_3D_sparse-sampled_HN(COCA)CB_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HN(COCA)CB' _Sample_label $15N13C_UBZ_Ubi save_ save_3D_1H-15N_NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N13C_UBZ_Ubi save_ save_4D_sparse-sampled_CHCH_NOESY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '4D sparse-sampled CHCH NOESY' _Sample_label $15N13C_UBZ_Ubi_NOE save_ save_4D_sparse-sampled_CHCH_NOESY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '4D sparse-sampled CHCH NOESY' _Sample_label $15N13C_UBZ_NOE save_ save_4D_sparse-sampled_CHCH_NOESY_25 _Saveframe_category NMR_applied_experiment _Experiment_name '4D sparse-sampled CHCH NOESY' _Sample_label $15N13C_Ubi_NOE save_ save_3D_sparse-sampled_HNCACO_26 _Saveframe_category NMR_applied_experiment _Experiment_name '3D sparse-sampled HNCACO' _Sample_label $15N13C_UBZ_Ubi save_ save_4D_sparse-sampled_HCCH_TOCSY_27 _Saveframe_category NMR_applied_experiment _Experiment_name '4D sparse-sampled HCCH TOCSY' _Sample_label $15N13C_UBZ_Ubi_D2O save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7 . pH pressure 1 . atm temperature 298 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D sparse-sampled HNCO' '4D sparse-sampled CHNH NOESY' '3D 1H-15N NOESY' '4D sparse-sampled CHCH NOESY' stop_ loop_ _Sample_label $15N13C_Ubi $15N13C_UBZ_Ubi $15N13C_UBZ_NOE $15N13C_Ubi_NOE stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name UBZ _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 2 2 HIS C C 177.389 0.400 1 2 3 3 MET H H 8.448 0.020 1 3 3 3 MET HA H 4.412 0.020 1 4 3 3 MET HB2 H 1.951 0.020 1 5 3 3 MET HB3 H 1.951 0.020 1 6 3 3 MET HG2 H 2.471 0.020 1 7 3 3 MET HG3 H 2.471 0.020 1 8 3 3 MET HE H 2.017 0.020 1 9 3 3 MET C C 176.544 0.400 1 10 3 3 MET CA C 54.967 0.400 1 11 3 3 MET CB C 31.913 0.400 1 12 3 3 MET CG C 31.418 0.400 1 13 3 3 MET CE C 16.315 0.400 1 14 3 3 MET N N 122.082 0.400 1 15 4 4 GLY H H 8.459 0.020 1 16 4 4 GLY HA2 H 3.951 0.020 1 17 4 4 GLY HA3 H 3.951 0.020 1 18 4 4 GLY C C 173.781 0.400 1 19 4 4 GLY CA C 44.584 0.400 1 20 4 4 GLY N N 110.366 0.400 1 21 5 5 ALA H H 8.253 0.020 1 22 5 5 ALA HA H 4.297 0.020 1 23 5 5 ALA HB H 1.368 0.020 1 24 5 5 ALA C C 177.465 0.400 1 25 5 5 ALA CA C 51.884 0.400 1 26 5 5 ALA CB C 18.921 0.400 1 27 5 5 ALA N N 124.049 0.400 1 28 6 6 ALA H H 8.322 0.020 1 29 6 6 ALA HA H 4.281 0.020 1 30 6 6 ALA HB H 1.322 0.020 1 31 6 6 ALA C C 177.249 0.400 1 32 6 6 ALA CA C 51.851 0.400 1 33 6 6 ALA CB C 18.877 0.400 1 34 6 6 ALA N N 123.132 0.400 1 35 7 7 ALA H H 8.231 0.020 1 36 7 7 ALA HA H 4.263 0.020 1 37 7 7 ALA HB H 1.343 0.020 1 38 7 7 ALA C C 177.348 0.400 1 39 7 7 ALA CA C 51.585 0.400 1 40 7 7 ALA CB C 18.799 0.400 1 41 7 7 ALA N N 123.675 0.400 1 42 8 8 LEU H H 8.104 0.020 1 43 8 8 LEU HA H 4.389 0.020 1 44 8 8 LEU HB2 H 1.636 0.020 1 45 8 8 LEU HB3 H 1.636 0.020 1 46 8 8 LEU HG H 1.734 0.020 1 47 8 8 LEU HD1 H 0.947 0.020 2 48 8 8 LEU HD2 H 0.952 0.020 2 49 8 8 LEU C C 177.090 0.400 1 50 8 8 LEU CA C 54.534 0.400 1 51 8 8 LEU CB C 42.732 0.400 1 52 8 8 LEU CG C 26.652 0.400 1 53 8 8 LEU CD1 C 25.390 0.400 1 54 8 8 LEU CD2 C 23.795 0.400 1 55 8 8 LEU N N 121.187 0.400 1 56 9 9 ARG H H 8.797 0.020 1 57 9 9 ARG HA H 4.486 0.020 1 58 9 9 ARG HB2 H 1.959 0.020 2 59 9 9 ARG HB3 H 1.783 0.020 2 60 9 9 ARG HG2 H 1.686 0.020 1 61 9 9 ARG HG3 H 1.686 0.020 1 62 9 9 ARG HD2 H 3.182 0.020 1 63 9 9 ARG HD3 H 3.182 0.020 1 64 9 9 ARG C C 176.109 0.400 1 65 9 9 ARG CA C 55.761 0.400 1 66 9 9 ARG CB C 30.679 0.400 1 67 9 9 ARG CG C 26.630 0.400 1 68 9 9 ARG CD C 42.480 0.400 1 69 9 9 ARG N N 121.721 0.400 1 70 10 10 SER H H 7.555 0.020 1 71 10 10 SER HA H 4.265 0.020 1 72 10 10 SER HB2 H 3.313 0.020 2 73 10 10 SER HB3 H 3.002 0.020 2 74 10 10 SER C C 178.260 0.400 1 75 10 10 SER CA C 55.374 0.400 1 76 10 10 SER CB C 64.945 0.400 1 77 10 10 SER N N 112.067 0.400 1 78 11 11 CYS H H 7.980 0.020 1 79 11 11 CYS HA H 4.198 0.020 1 80 11 11 CYS HB2 H 2.927 0.020 2 81 11 11 CYS HB3 H 2.268 0.020 2 82 11 11 CYS CA C 55.881 0.400 1 83 11 11 CYS CB C 30.802 0.400 1 84 11 11 CYS N N 124.756 0.400 1 85 12 12 PRO HA H 4.289 0.020 1 86 12 12 PRO HB2 H 1.680 0.020 2 87 12 12 PRO HB3 H 2.276 0.020 2 88 12 12 PRO HG2 H 0.874 0.020 2 89 12 12 PRO HG3 H 1.222 0.020 2 90 12 12 PRO HD2 H 3.671 0.020 2 91 12 12 PRO HD3 H 3.377 0.020 2 92 12 12 PRO C C 176.179 0.400 1 93 12 12 PRO CA C 63.891 0.400 1 94 12 12 PRO CB C 31.799 0.400 1 95 12 12 PRO CG C 25.487 0.400 1 96 12 12 PRO CD C 50.373 0.400 1 97 13 13 MET H H 8.777 0.020 1 98 13 13 MET HA H 4.258 0.020 1 99 13 13 MET HB2 H 2.078 0.020 2 100 13 13 MET HB3 H 1.960 0.020 2 101 13 13 MET HG2 H 2.656 0.020 2 102 13 13 MET HG3 H 1.921 0.020 2 103 13 13 MET HE H 1.734 0.020 1 104 13 13 MET C C 176.255 0.400 1 105 13 13 MET CA C 57.472 0.400 1 106 13 13 MET CB C 33.892 0.400 1 107 13 13 MET CG C 32.637 0.400 1 108 13 13 MET CE C 18.354 0.400 1 109 13 13 MET N N 119.495 0.400 1 110 14 14 CYS H H 8.280 0.020 1 111 14 14 CYS HA H 4.883 0.020 1 112 14 14 CYS HB2 H 3.169 0.020 2 113 14 14 CYS HB3 H 2.695 0.020 2 114 14 14 CYS C C 176.154 0.400 1 115 14 14 CYS CA C 58.426 0.400 1 116 14 14 CYS CB C 31.194 0.400 1 117 14 14 CYS N N 118.342 0.400 1 118 15 15 GLN H H 7.680 0.020 1 119 15 15 GLN HA H 3.891 0.020 1 120 15 15 GLN HB2 H 2.173 0.020 2 121 15 15 GLN HB3 H 2.324 0.020 2 122 15 15 GLN HG2 H 2.102 0.020 1 123 15 15 GLN HG3 H 2.102 0.020 1 124 15 15 GLN HE21 H 7.180 0.020 2 125 15 15 GLN HE22 H 6.472 0.020 2 126 15 15 GLN C C 174.702 0.400 1 127 15 15 GLN CA C 57.446 0.400 1 128 15 15 GLN CB C 24.986 0.400 1 129 15 15 GLN CG C 33.672 0.400 1 130 15 15 GLN N N 115.275 0.400 1 131 15 15 GLN NE2 N 112.391 0.400 1 132 16 16 LYS H H 8.187 0.020 1 133 16 16 LYS HA H 3.885 0.020 1 134 16 16 LYS HB2 H 1.707 0.020 2 135 16 16 LYS HB3 H 1.093 0.020 2 136 16 16 LYS HG2 H 1.186 0.020 2 137 16 16 LYS HG3 H 1.004 0.020 2 138 16 16 LYS HD2 H 1.420 0.020 2 139 16 16 LYS HD3 H 1.214 0.020 2 140 16 16 LYS HE2 H 2.854 0.020 1 141 16 16 LYS HE3 H 2.854 0.020 1 142 16 16 LYS C C 175.463 0.400 1 143 16 16 LYS CA C 56.823 0.400 1 144 16 16 LYS CB C 32.909 0.400 1 145 16 16 LYS CG C 24.367 0.400 1 146 16 16 LYS CD C 28.689 0.400 1 147 16 16 LYS CE C 41.306 0.400 1 148 16 16 LYS N N 123.016 0.400 1 149 17 17 GLU H H 8.422 0.020 1 150 17 17 GLU HA H 3.852 0.020 1 151 17 17 GLU HB2 H 1.786 0.020 1 152 17 17 GLU HB3 H 1.786 0.020 1 153 17 17 GLU HG2 H 1.982 0.020 2 154 17 17 GLU HG3 H 2.193 0.020 2 155 17 17 GLU CA C 55.638 0.400 1 156 17 17 GLU CB C 30.122 0.400 1 157 17 17 GLU CG C 36.158 0.400 1 158 17 17 GLU N N 124.246 0.400 1 159 18 18 PHE H H 7.998 0.020 1 160 18 18 PHE HA H 4.660 0.020 1 161 18 18 PHE HB2 H 2.815 0.020 2 162 18 18 PHE HB3 H 2.638 0.020 2 163 18 18 PHE HD1 H 6.737 0.020 1 164 18 18 PHE HD2 H 6.737 0.020 1 165 18 18 PHE HE1 H 6.550 0.020 1 166 18 18 PHE HE2 H 6.550 0.020 1 167 18 18 PHE HZ H 6.710 0.020 1 168 18 18 PHE CA C 54.443 0.400 1 169 18 18 PHE CB C 37.669 0.400 1 170 18 18 PHE CD1 C 130.113 0.400 1 171 18 18 PHE CD2 C 130.113 0.400 1 172 18 18 PHE CE1 C 129.613 0.400 1 173 18 18 PHE CE2 C 129.613 0.400 1 174 18 18 PHE CZ C 127.234 0.400 1 175 18 18 PHE N N 124.027 0.400 1 176 19 19 ALA H H 8.304 0.020 1 177 19 19 ALA HA H 4.514 0.020 1 178 19 19 ALA HB H 1.432 0.020 1 179 19 19 ALA C C 176.379 0.400 1 180 19 19 ALA CA C 50.459 0.400 1 181 19 19 ALA CB C 17.142 0.400 1 182 19 19 ALA N N 129.037 0.400 1 183 20 20 PRO HA H 4.300 0.020 1 184 20 20 PRO HB2 H 2.332 0.020 2 185 20 20 PRO HB3 H 1.885 0.020 2 186 20 20 PRO HG2 H 2.031 0.020 1 187 20 20 PRO HG3 H 2.031 0.020 1 188 20 20 PRO HD2 H 3.776 0.020 1 189 20 20 PRO HD3 H 3.776 0.020 1 190 20 20 PRO C C 176.955 0.400 1 191 20 20 PRO CA C 64.247 0.400 1 192 20 20 PRO CB C 31.452 0.400 1 193 20 20 PRO CG C 27.078 0.400 1 194 20 20 PRO CD C 50.121 0.400 1 195 21 21 ARG H H 7.599 0.020 1 196 21 21 ARG HA H 4.163 0.020 1 197 21 21 ARG HB2 H 1.832 0.020 1 198 21 21 ARG HB3 H 1.832 0.020 1 199 21 21 ARG HG2 H 1.461 0.020 1 200 21 21 ARG HG3 H 1.461 0.020 1 201 21 21 ARG HD2 H 3.136 0.020 1 202 21 21 ARG HD3 H 3.136 0.020 1 203 21 21 ARG C C 176.779 0.400 1 204 21 21 ARG CA C 55.705 0.400 1 205 21 21 ARG CB C 28.626 0.400 1 206 21 21 ARG CG C 26.582 0.400 1 207 21 21 ARG CD C 42.571 0.400 1 208 21 21 ARG N N 111.617 0.400 1 209 22 22 LEU H H 7.512 0.020 1 210 22 22 LEU HA H 4.319 0.020 1 211 22 22 LEU HB2 H 1.441 0.020 2 212 22 22 LEU HB3 H 1.667 0.020 2 213 22 22 LEU HG H 1.837 0.020 1 214 22 22 LEU HD1 H 0.793 0.020 2 215 22 22 LEU HD2 H 0.932 0.020 2 216 22 22 LEU C C 177.933 0.400 1 217 22 22 LEU CA C 55.270 0.400 1 218 22 22 LEU CB C 41.182 0.400 1 219 22 22 LEU CG C 26.872 0.400 1 220 22 22 LEU CD1 C 22.250 0.400 1 221 22 22 LEU CD2 C 25.485 0.400 1 222 22 22 LEU N N 121.114 0.400 1 223 23 23 THR H H 9.058 0.020 1 224 23 23 THR HA H 4.360 0.020 1 225 23 23 THR HB H 4.646 0.020 1 226 23 23 THR HG2 H 1.336 0.020 1 227 23 23 THR C C 175.139 0.400 1 228 23 23 THR CA C 59.968 0.400 1 229 23 23 THR CB C 70.887 0.400 1 230 23 23 THR CG2 C 21.177 0.400 1 231 23 23 THR N N 114.258 0.400 1 232 24 24 GLN H H 8.835 0.020 1 233 24 24 GLN HA H 3.713 0.020 1 234 24 24 GLN HB2 H 2.119 0.020 2 235 24 24 GLN HB3 H 1.959 0.020 2 236 24 24 GLN HG2 H 2.133 0.020 1 237 24 24 GLN HG3 H 2.133 0.020 1 238 24 24 GLN HE21 H 7.750 0.020 2 239 24 24 GLN HE22 H 6.558 0.020 2 240 24 24 GLN C C 177.591 0.400 1 241 24 24 GLN CA C 58.284 0.400 1 242 24 24 GLN CB C 28.206 0.400 1 243 24 24 GLN CG C 33.085 0.400 1 244 24 24 GLN N N 120.754 0.400 1 245 24 24 GLN NE2 N 114.644 0.400 1 246 25 25 LEU H H 7.899 0.020 1 247 25 25 LEU HA H 4.142 0.020 1 248 25 25 LEU HB2 H 1.668 0.020 1 249 25 25 LEU HB3 H 1.668 0.020 1 250 25 25 LEU HG H 1.758 0.020 1 251 25 25 LEU HD1 H 1.075 0.020 2 252 25 25 LEU HD2 H 1.002 0.020 2 253 25 25 LEU C C 178.984 0.400 1 254 25 25 LEU CA C 57.811 0.400 1 255 25 25 LEU CB C 41.439 0.400 1 256 25 25 LEU CG C 27.028 0.400 1 257 25 25 LEU CD1 C 24.247 0.400 1 258 25 25 LEU CD2 C 24.556 0.400 1 259 25 25 LEU N N 118.814 0.400 1 260 26 26 ASP H H 7.553 0.020 1 261 26 26 ASP HA H 4.211 0.020 1 262 26 26 ASP HB2 H 2.936 0.020 2 263 26 26 ASP HB3 H 2.545 0.020 2 264 26 26 ASP C C 179.490 0.400 1 265 26 26 ASP CA C 56.819 0.400 1 266 26 26 ASP CB C 41.224 0.400 1 267 26 26 ASP N N 120.208 0.400 1 268 27 27 VAL H H 7.880 0.020 1 269 27 27 VAL HA H 2.807 0.020 1 270 27 27 VAL HB H 1.708 0.020 1 271 27 27 VAL HG1 H 0.179 0.020 2 272 27 27 VAL HG2 H 0.191 0.020 2 273 27 27 VAL C C 177.068 0.400 1 274 27 27 VAL CA C 66.385 0.400 1 275 27 27 VAL CB C 30.940 0.400 1 276 27 27 VAL CG1 C 19.605 0.400 1 277 27 27 VAL CG2 C 21.743 0.400 1 278 27 27 VAL N N 123.015 0.400 1 279 28 28 ASP H H 8.369 0.020 1 280 28 28 ASP HA H 4.036 0.020 1 281 28 28 ASP HB2 H 2.476 0.020 2 282 28 28 ASP HB3 H 2.044 0.020 2 283 28 28 ASP C C 177.819 0.400 1 284 28 28 ASP CA C 57.496 0.400 1 285 28 28 ASP CB C 39.560 0.400 1 286 28 28 ASP N N 120.893 0.400 1 287 29 29 SER H H 7.894 0.020 1 288 29 29 SER HB2 H 3.893 0.020 1 289 29 29 SER HB3 H 3.893 0.020 1 290 29 29 SER C C 177.067 0.400 1 291 29 29 SER CB C 62.305 0.400 1 292 29 29 SER N N 112.819 0.400 1 293 30 30 HIS H H 7.619 0.020 1 294 30 30 HIS HA H 4.037 0.020 1 295 30 30 HIS HB2 H 3.490 0.020 2 296 30 30 HIS HB3 H 3.206 0.020 2 297 30 30 HIS HD2 H 6.973 0.020 1 298 30 30 HIS HE1 H 7.702 0.020 1 299 30 30 HIS C C 177.079 0.400 1 300 30 30 HIS CA C 60.141 0.400 1 301 30 30 HIS CB C 27.086 0.400 1 302 30 30 HIS CD2 C 126.920 0.400 1 303 30 30 HIS CE1 C 138.342 0.400 1 304 30 30 HIS N N 120.983 0.400 1 305 31 31 LEU H H 8.657 0.020 1 306 31 31 LEU HA H 3.728 0.020 1 307 31 31 LEU HB2 H 2.068 0.020 2 308 31 31 LEU HB3 H 1.230 0.020 2 309 31 31 LEU HG H 1.993 0.020 1 310 31 31 LEU HD1 H 0.697 0.020 2 311 31 31 LEU HD2 H 0.848 0.020 2 312 31 31 LEU C C 178.111 0.400 1 313 31 31 LEU CA C 57.531 0.400 1 314 31 31 LEU CB C 41.663 0.400 1 315 31 31 LEU CG C 26.072 0.400 1 316 31 31 LEU CD1 C 23.321 0.400 1 317 31 31 LEU CD2 C 26.563 0.400 1 318 31 31 LEU N N 118.614 0.400 1 319 32 32 ALA H H 8.296 0.020 1 320 32 32 ALA HA H 3.767 0.020 1 321 32 32 ALA HB H 1.323 0.020 1 322 32 32 ALA C C 178.082 0.400 1 323 32 32 ALA CA C 54.601 0.400 1 324 32 32 ALA CB C 17.854 0.400 1 325 32 32 ALA N N 119.459 0.400 1 326 33 33 GLN H H 7.537 0.020 1 327 33 33 GLN HA H 3.878 0.020 1 328 33 33 GLN HB2 H 2.055 0.020 1 329 33 33 GLN HB3 H 2.055 0.020 1 330 33 33 GLN HG2 H 2.340 0.020 1 331 33 33 GLN HG3 H 2.340 0.020 1 332 33 33 GLN HE21 H 7.596 0.020 2 333 33 33 GLN HE22 H 6.778 0.020 2 334 33 33 GLN C C 178.653 0.400 1 335 33 33 GLN CA C 58.477 0.400 1 336 33 33 GLN CB C 27.623 0.400 1 337 33 33 GLN CG C 33.251 0.400 1 338 33 33 GLN N N 117.648 0.400 1 339 33 33 GLN NE2 N 112.402 0.400 1 340 34 34 CYS H H 8.265 0.020 1 341 34 34 CYS HA H 3.848 0.020 1 342 34 34 CYS HB2 H 2.469 0.020 2 343 34 34 CYS HB3 H 2.941 0.020 2 344 34 34 CYS C C 178.744 0.400 1 345 34 34 CYS CA C 65.538 0.400 1 346 34 34 CYS CB C 26.753 0.400 1 347 34 34 CYS N N 119.676 0.400 1 348 35 35 LEU H H 8.764 0.020 1 349 35 35 LEU HA H 4.238 0.020 1 350 35 35 LEU HB2 H 2.010 0.020 2 351 35 35 LEU HB3 H 1.558 0.020 2 352 35 35 LEU HG H 1.537 0.020 1 353 35 35 LEU HD1 H 1.232 0.020 2 354 35 35 LEU HD2 H 0.851 0.020 2 355 35 35 LEU C C 179.090 0.400 1 356 35 35 LEU CA C 57.022 0.400 1 357 35 35 LEU CB C 41.168 0.400 1 358 35 35 LEU CG C 27.046 0.400 1 359 35 35 LEU CD1 C 23.299 0.400 1 360 35 35 LEU CD2 C 25.451 0.400 1 361 35 35 LEU N N 122.036 0.400 1 362 36 36 ALA H H 8.169 0.020 1 363 36 36 ALA HA H 3.896 0.020 1 364 36 36 ALA HB H 1.560 0.020 1 365 36 36 ALA C C 179.254 0.400 1 366 36 36 ALA CA C 54.240 0.400 1 367 36 36 ALA CB C 18.519 0.400 1 368 36 36 ALA N N 121.371 0.400 1 369 37 37 GLU H H 7.374 0.020 1 370 37 37 GLU HA H 4.208 0.020 1 371 37 37 GLU HB2 H 2.134 0.020 2 372 37 37 GLU HB3 H 1.967 0.020 2 373 37 37 GLU HG2 H 2.445 0.020 2 374 37 37 GLU HG3 H 2.284 0.020 2 375 37 37 GLU C C 176.714 0.400 1 376 37 37 GLU CA C 55.830 0.400 1 377 37 37 GLU CB C 29.922 0.400 1 378 37 37 GLU CG C 35.798 0.400 1 379 37 37 GLU N N 114.105 0.400 1 380 38 38 SER H H 7.486 0.020 1 381 38 38 SER HA H 4.423 0.020 1 382 38 38 SER HB2 H 4.053 0.020 1 383 38 38 SER HB3 H 4.053 0.020 1 384 38 38 SER C C 176.119 0.400 1 385 38 38 SER CA C 58.229 0.400 1 386 38 38 SER CB C 63.245 0.400 1 387 38 38 SER N N 115.555 0.400 1 388 39 39 THR H H 8.894 0.020 1 389 39 39 THR HA H 4.148 0.020 1 390 39 39 THR HB H 4.310 0.020 1 391 39 39 THR HG2 H 1.238 0.020 1 392 39 39 THR C C 174.936 0.400 1 393 39 39 THR CA C 63.523 0.400 1 394 39 39 THR CB C 68.170 0.400 1 395 39 39 THR CG2 C 21.525 0.400 1 396 39 39 THR N N 120.165 0.400 1 397 40 40 GLU H H 7.962 0.020 1 398 40 40 GLU HA H 4.471 0.020 1 399 40 40 GLU HB2 H 2.023 0.020 2 400 40 40 GLU HB3 H 1.797 0.020 2 401 40 40 GLU HG2 H 2.185 0.020 1 402 40 40 GLU HG3 H 2.185 0.020 1 403 40 40 GLU C C 175.888 0.400 1 404 40 40 GLU CA C 54.035 0.400 1 405 40 40 GLU CB C 31.340 0.400 1 406 40 40 GLU CG C 35.435 0.400 1 407 40 40 GLU N N 119.436 0.400 1 408 41 41 ASP H H 8.748 0.020 1 409 41 41 ASP HA H 4.489 0.020 1 410 41 41 ASP HB2 H 2.694 0.020 2 411 41 41 ASP HB3 H 2.475 0.020 2 412 41 41 ASP C C 175.466 0.400 1 413 41 41 ASP CA C 54.124 0.400 1 414 41 41 ASP CB C 39.747 0.400 1 415 41 41 ASP N N 122.486 0.400 1 416 42 42 VAL H H 7.506 0.020 1 417 42 42 VAL HA H 4.307 0.020 1 418 42 42 VAL HB H 2.076 0.020 1 419 42 42 VAL HG1 H 1.000 0.020 2 420 42 42 VAL HG2 H 1.037 0.020 2 421 42 42 VAL C C 174.810 0.400 1 422 42 42 VAL CA C 61.108 0.400 1 423 42 42 VAL CB C 34.251 0.400 1 424 42 42 VAL CG1 C 20.283 0.400 1 425 42 42 VAL CG2 C 21.194 0.400 1 426 42 42 VAL N N 120.843 0.400 1 427 43 43 THR H H 8.259 0.020 1 428 43 43 THR HA H 4.310 0.020 1 429 43 43 THR HB H 4.005 0.020 1 430 43 43 THR HG2 H 1.035 0.020 1 431 43 43 THR C C 172.690 0.400 1 432 43 43 THR CA C 60.110 0.400 1 433 43 43 THR CB C 70.453 0.400 1 434 43 43 THR CG2 C 20.642 0.400 1 435 43 43 THR N N 117.225 0.400 1 436 44 44 TRP H H 7.657 0.020 1 437 44 44 TRP HA H 4.586 0.020 1 438 44 44 TRP HB2 H 3.298 0.020 1 439 44 44 TRP HB3 H 3.298 0.020 1 440 44 44 TRP HD1 H 7.306 0.020 1 441 44 44 TRP HE1 H 10.508 0.020 1 442 44 44 TRP HE3 H 7.362 0.020 1 443 44 44 TRP HZ2 H 7.031 0.020 1 444 44 44 TRP HZ3 H 7.044 0.020 1 445 44 44 TRP HH2 H 6.821 0.020 1 446 44 44 TRP CA C 58.562 0.400 1 447 44 44 TRP CB C 29.132 0.400 1 448 44 44 TRP CD1 C 126.850 0.400 1 449 44 44 TRP CE3 C 120.625 0.400 1 450 44 44 TRP CZ2 C 112.946 0.400 1 451 44 44 TRP CZ3 C 120.915 0.400 1 452 44 44 TRP CH2 C 121.957 0.400 1 453 44 44 TRP N N 126.730 0.400 1 454 44 44 TRP NE1 N 129.530 0.400 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D sparse-sampled HNCO' '4D sparse-sampled CHNH NOESY' '3D 1H-15N NOESY' '4D sparse-sampled CHCH NOESY' stop_ loop_ _Sample_label $15N13C_Ubi $15N13C_UBZ_Ubi $15N13C_UBZ_NOE $15N13C_Ubi_NOE stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Ubiquitin _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 99 1 SER C C 174.010 0.400 1 2 100 2 HIS H H 8.253 0.020 1 3 100 2 HIS HA H 4.681 0.020 1 4 100 2 HIS HB2 H 3.046 0.020 1 5 100 2 HIS HB3 H 3.046 0.020 1 6 100 2 HIS HD2 H 6.872 0.020 1 7 100 2 HIS HE1 H 7.948 0.020 1 8 100 2 HIS C C 174.438 0.400 1 9 100 2 HIS CA C 55.954 0.400 1 10 100 2 HIS CB C 30.214 0.400 1 11 100 2 HIS CD2 C 118.731 0.400 1 12 100 2 HIS CE1 C 137.213 0.400 1 13 100 2 HIS N N 120.046 0.400 1 14 101 3 MET H H 9.193 0.020 1 15 101 3 MET HA H 4.584 0.020 1 16 101 3 MET HB2 H 1.824 0.020 2 17 101 3 MET HB3 H 1.921 0.020 2 18 101 3 MET HG2 H 2.313 0.020 2 19 101 3 MET HG3 H 1.973 0.020 2 20 101 3 MET HE H 1.599 0.020 1 21 101 3 MET C C 172.832 0.400 1 22 101 3 MET CA C 54.166 0.400 1 23 101 3 MET CB C 34.607 0.400 1 24 101 3 MET CG C 31.439 0.400 1 25 101 3 MET CE C 17.414 0.400 1 26 101 3 MET N N 119.920 0.400 1 27 102 4 GLN H H 8.371 0.020 1 28 102 4 GLN HA H 5.386 0.020 1 29 102 4 GLN HB2 H 1.541 0.020 2 30 102 4 GLN HB3 H 1.769 0.020 2 31 102 4 GLN HG2 H 1.924 0.020 2 32 102 4 GLN HG3 H 2.171 0.020 2 33 102 4 GLN HE21 H 6.780 0.020 2 34 102 4 GLN HE22 H 7.735 0.020 2 35 102 4 GLN C C 175.959 0.400 1 36 102 4 GLN CA C 53.700 0.400 1 37 102 4 GLN CB C 30.227 0.400 1 38 102 4 GLN CG C 33.604 0.400 1 39 102 4 GLN N N 120.701 0.400 1 40 102 4 GLN NE2 N 112.049 0.400 1 41 103 5 ILE H H 8.338 0.020 1 42 103 5 ILE HA H 4.078 0.020 1 43 103 5 ILE HB H 1.687 0.020 1 44 103 5 ILE HG12 H 0.761 0.020 2 45 103 5 ILE HG13 H 1.009 0.020 2 46 103 5 ILE HG2 H 0.557 0.020 1 47 103 5 ILE HD1 H 0.515 0.020 1 48 103 5 ILE C C 172.224 0.400 1 49 103 5 ILE CA C 59.009 0.400 1 50 103 5 ILE CB C 41.623 0.400 1 51 103 5 ILE CG1 C 24.373 0.400 1 52 103 5 ILE CG2 C 17.366 0.400 1 53 103 5 ILE CD1 C 13.731 0.400 1 54 103 5 ILE N N 114.081 0.400 1 55 104 6 PHE H H 8.626 0.020 1 56 104 6 PHE HA H 5.605 0.020 1 57 104 6 PHE HB2 H 2.991 0.020 2 58 104 6 PHE HB3 H 2.795 0.020 2 59 104 6 PHE HD1 H 7.031 0.020 1 60 104 6 PHE HD2 H 7.031 0.020 1 61 104 6 PHE HE1 H 7.192 0.020 1 62 104 6 PHE HE2 H 7.192 0.020 1 63 104 6 PHE HZ H 7.182 0.020 1 64 104 6 PHE C C 174.977 0.400 1 65 104 6 PHE CA C 54.574 0.400 1 66 104 6 PHE CB C 40.723 0.400 1 67 104 6 PHE CD1 C 131.436 0.400 1 68 104 6 PHE CD2 C 131.436 0.400 1 69 104 6 PHE CE1 C 130.423 0.400 1 70 104 6 PHE CE2 C 130.423 0.400 1 71 104 6 PHE CZ C 128.999 0.400 1 72 104 6 PHE N N 118.529 0.400 1 73 105 7 VAL H H 9.394 0.020 1 74 105 7 VAL HA H 4.618 0.020 1 75 105 7 VAL HB H 1.883 0.020 1 76 105 7 VAL HG1 H 0.620 0.020 2 77 105 7 VAL HG2 H 0.655 0.020 2 78 105 7 VAL C C 174.457 0.400 1 79 105 7 VAL CA C 60.043 0.400 1 80 105 7 VAL CB C 33.569 0.400 1 81 105 7 VAL CG1 C 22.571 0.400 1 82 105 7 VAL CG2 C 20.215 0.400 1 83 105 7 VAL N N 121.513 0.400 1 84 106 8 LYS H H 9.086 0.020 1 85 106 8 LYS HA H 5.069 0.020 1 86 106 8 LYS HB2 H 1.139 0.020 2 87 106 8 LYS HB3 H 1.367 0.020 2 88 106 8 LYS HG2 H 1.151 0.020 2 89 106 8 LYS HG3 H 1.353 0.020 2 90 106 8 LYS HD2 H 1.534 0.020 1 91 106 8 LYS HD3 H 1.534 0.020 1 92 106 8 LYS HE2 H 2.862 0.020 1 93 106 8 LYS HE3 H 2.862 0.020 1 94 106 8 LYS CA C 54.198 0.400 1 95 106 8 LYS CB C 34.134 0.400 1 96 106 8 LYS CG C 24.451 0.400 1 97 106 8 LYS CD C 28.633 0.400 1 98 106 8 LYS CE C 41.193 0.400 1 99 106 8 LYS N N 128.655 0.400 1 100 107 9 THR H H 8.740 0.020 1 101 107 9 THR HA H 5.007 0.020 1 102 107 9 THR HB H 4.756 0.020 1 103 107 9 THR HG2 H 1.116 0.020 1 104 107 9 THR C C 176.578 0.400 1 105 107 9 THR CA C 59.416 0.400 1 106 107 9 THR CB C 70.372 0.400 1 107 107 9 THR CG2 C 20.835 0.400 1 108 108 10 LEU H H 9.481 0.020 1 109 108 10 LEU HA H 4.311 0.020 1 110 108 10 LEU HB2 H 1.730 0.020 2 111 108 10 LEU HB3 H 1.870 0.020 2 112 108 10 LEU HG H 1.912 0.020 1 113 108 10 LEU HD1 H 0.918 0.020 2 114 108 10 LEU HD2 H 1.008 0.020 2 115 108 10 LEU C C 178.533 0.400 1 116 108 10 LEU CA C 56.116 0.400 1 117 108 10 LEU CB C 41.035 0.400 1 118 108 10 LEU CG C 26.890 0.400 1 119 108 10 LEU CD1 C 22.919 0.400 1 120 108 10 LEU CD2 C 25.586 0.400 1 121 108 10 LEU N N 121.708 0.400 1 122 109 11 THR H H 7.656 0.020 1 123 109 11 THR HA H 4.417 0.020 1 124 109 11 THR HB H 4.549 0.020 1 125 109 11 THR HG2 H 1.202 0.020 1 126 109 11 THR C C 175.296 0.400 1 127 109 11 THR CA C 60.587 0.400 1 128 109 11 THR CB C 68.521 0.400 1 129 109 11 THR CG2 C 21.369 0.400 1 130 109 11 THR N N 106.043 0.400 1 131 110 12 GLY H H 7.782 0.020 1 132 110 12 GLY HA2 H 3.585 0.020 2 133 110 12 GLY HA3 H 4.293 0.020 2 134 110 12 GLY C C 173.863 0.400 1 135 110 12 GLY CA C 44.969 0.400 1 136 110 12 GLY N N 109.173 0.400 1 137 111 13 LYS H H 7.319 0.020 1 138 111 13 LYS HA H 4.341 0.020 1 139 111 13 LYS HB2 H 1.710 0.020 1 140 111 13 LYS HB3 H 1.710 0.020 1 141 111 13 LYS HG2 H 1.161 0.020 2 142 111 13 LYS HG3 H 1.343 0.020 2 143 111 13 LYS HD2 H 1.539 0.020 1 144 111 13 LYS HD3 H 1.539 0.020 1 145 111 13 LYS HE2 H 2.871 0.020 1 146 111 13 LYS HE3 H 2.871 0.020 1 147 111 13 LYS C C 175.606 0.400 1 148 111 13 LYS CA C 55.596 0.400 1 149 111 13 LYS CB C 33.178 0.400 1 150 111 13 LYS CG C 24.558 0.400 1 151 111 13 LYS CD C 28.763 0.400 1 152 111 13 LYS CE C 41.258 0.400 1 153 111 13 LYS N N 121.947 0.400 1 154 112 14 THR H H 8.630 0.020 1 155 112 14 THR HA H 4.926 0.020 1 156 112 14 THR HB H 3.850 0.020 1 157 112 14 THR HG2 H 0.956 0.020 1 158 112 14 THR C C 173.978 0.400 1 159 112 14 THR CA C 61.740 0.400 1 160 112 14 THR CB C 69.416 0.400 1 161 112 14 THR CG2 C 21.177 0.400 1 162 112 14 THR N N 120.638 0.400 1 163 113 15 ILE H H 9.646 0.020 1 164 113 15 ILE HA H 4.309 0.020 1 165 113 15 ILE HB H 1.779 0.020 1 166 113 15 ILE HG12 H 1.432 0.020 2 167 113 15 ILE HG13 H 1.015 0.020 2 168 113 15 ILE HG2 H 0.812 0.020 1 169 113 15 ILE HD1 H 0.648 0.020 1 170 113 15 ILE C C 175.249 0.400 1 171 113 15 ILE CA C 59.668 0.400 1 172 113 15 ILE CB C 40.170 0.400 1 173 113 15 ILE CG1 C 26.667 0.400 1 174 113 15 ILE CG2 C 17.198 0.400 1 175 113 15 ILE CD1 C 14.125 0.400 1 176 113 15 ILE N N 129.748 0.400 1 177 114 16 THR H H 8.867 0.020 1 178 114 16 THR HA H 4.919 0.020 1 179 114 16 THR HB H 3.975 0.020 1 180 114 16 THR HG2 H 1.085 0.020 1 181 114 16 THR C C 173.585 0.400 1 182 114 16 THR CA C 61.816 0.400 1 183 114 16 THR CB C 69.058 0.400 1 184 114 16 THR CG2 C 21.195 0.400 1 185 114 16 THR N N 123.552 0.400 1 186 115 17 LEU H H 8.780 0.020 1 187 115 17 LEU HA H 4.752 0.020 1 188 115 17 LEU HB2 H 1.142 0.020 2 189 115 17 LEU HB3 H 1.322 0.020 2 190 115 17 LEU HG H 1.386 0.020 1 191 115 17 LEU HD1 H 0.673 0.020 2 192 115 17 LEU HD2 H 0.719 0.020 2 193 115 17 LEU C C 174.727 0.400 1 194 115 17 LEU CA C 52.161 0.400 1 195 115 17 LEU CB C 45.911 0.400 1 196 115 17 LEU CG C 26.282 0.400 1 197 115 17 LEU CD1 C 26.727 0.400 1 198 115 17 LEU CD2 C 23.635 0.400 1 199 115 17 LEU N N 125.231 0.400 1 200 116 18 GLU H H 8.188 0.020 1 201 116 18 GLU HA H 4.851 0.020 1 202 116 18 GLU HB2 H 1.798 0.020 1 203 116 18 GLU HB3 H 1.798 0.020 1 204 116 18 GLU HG2 H 2.022 0.020 2 205 116 18 GLU HG3 H 2.129 0.020 2 206 116 18 GLU C C 175.813 0.400 1 207 116 18 GLU CA C 55.010 0.400 1 208 116 18 GLU CB C 29.731 0.400 1 209 116 18 GLU CG C 36.185 0.400 1 210 116 18 GLU N N 121.943 0.400 1 211 117 19 VAL H H 8.813 0.020 1 212 117 19 VAL HA H 4.701 0.020 1 213 117 19 VAL HB H 2.324 0.020 1 214 117 19 VAL HG1 H 0.376 0.020 2 215 117 19 VAL HG2 H 0.641 0.020 2 216 117 19 VAL C C 173.657 0.400 1 217 117 19 VAL CA C 58.259 0.400 1 218 117 19 VAL CB C 36.157 0.400 1 219 117 19 VAL CG1 C 18.931 0.400 1 220 117 19 VAL CG2 C 21.547 0.400 1 221 117 19 VAL N N 116.641 0.400 1 222 118 20 GLU H H 8.592 0.020 1 223 118 20 GLU HA H 4.893 0.020 1 224 118 20 GLU HB2 H 1.576 0.020 2 225 118 20 GLU HB3 H 1.968 0.020 2 226 118 20 GLU HG2 H 1.944 0.020 2 227 118 20 GLU HG3 H 2.085 0.020 2 228 118 20 GLU CA C 53.034 0.400 1 229 118 20 GLU CB C 31.029 0.400 1 230 118 20 GLU CG C 35.912 0.400 1 231 118 20 GLU N N 118.601 0.400 1 232 119 21 PRO HA H 4.064 0.020 1 233 119 21 PRO HB2 H 1.933 0.020 2 234 119 21 PRO HB3 H 2.356 0.020 2 235 119 21 PRO HG2 H 1.984 0.020 2 236 119 21 PRO HG3 H 2.126 0.020 2 237 119 21 PRO HD2 H 3.779 0.020 1 238 119 21 PRO HD3 H 3.779 0.020 1 239 119 21 PRO C C 175.113 0.400 1 240 119 21 PRO CA C 65.013 0.400 1 241 119 21 PRO CB C 31.437 0.400 1 242 119 21 PRO CG C 27.536 0.400 1 243 119 21 PRO CD C 50.165 0.400 1 244 120 22 SER H H 7.114 0.020 1 245 120 22 SER HA H 4.316 0.020 1 246 120 22 SER HB2 H 3.745 0.020 2 247 120 22 SER HB3 H 4.068 0.020 2 248 120 22 SER C C 180.310 0.400 1 249 120 22 SER CA C 56.706 0.400 1 250 120 22 SER CB C 62.896 0.400 1 251 120 22 SER N N 103.772 0.400 1 252 121 23 ASP H H 8.034 0.020 1 253 121 23 ASP HA H 4.628 0.020 1 254 121 23 ASP HB2 H 2.465 0.020 2 255 121 23 ASP HB3 H 2.896 0.020 2 256 121 23 ASP C C 176.137 0.400 1 257 121 23 ASP CA C 55.619 0.400 1 258 121 23 ASP CB C 40.516 0.400 1 259 121 23 ASP N N 123.929 0.400 1 260 122 24 THR H H 7.850 0.020 1 261 122 24 THR HA H 4.889 0.020 1 262 122 24 THR HB H 4.801 0.020 1 263 122 24 THR HG2 H 1.208 0.020 1 264 122 24 THR C C 176.629 0.400 1 265 122 24 THR CA C 59.012 0.400 1 266 122 24 THR CB C 70.651 0.400 1 267 122 24 THR CG2 C 21.672 0.400 1 268 122 24 THR N N 108.706 0.400 1 269 123 25 ILE H H 8.586 0.020 1 270 123 25 ILE HA H 3.630 0.020 1 271 123 25 ILE HB H 2.573 0.020 1 272 123 25 ILE HG12 H 1.240 0.020 2 273 123 25 ILE HG13 H 1.839 0.020 2 274 123 25 ILE HG2 H 0.695 0.020 1 275 123 25 ILE HD1 H 0.470 0.020 1 276 123 25 ILE CA C 61.563 0.400 1 277 123 25 ILE CB C 33.541 0.400 1 278 123 25 ILE CG1 C 26.941 0.400 1 279 123 25 ILE CG2 C 17.281 0.400 1 280 123 25 ILE CD1 C 8.609 0.400 1 281 123 25 ILE N N 121.629 0.400 1 282 124 26 GLU H H 9.676 0.020 1 283 124 26 GLU HA H 3.791 0.020 1 284 124 26 GLU HB2 H 1.978 0.020 1 285 124 26 GLU HB3 H 1.978 0.020 1 286 124 26 GLU HG2 H 2.254 0.020 1 287 124 26 GLU HG3 H 2.254 0.020 1 288 124 26 GLU C C 178.650 0.400 1 289 124 26 GLU CA C 59.949 0.400 1 290 124 26 GLU CB C 28.704 0.400 1 291 124 26 GLU CG C 35.592 0.400 1 292 125 27 ASN H H 7.963 0.020 1 293 125 27 ASN HA H 4.488 0.020 1 294 125 27 ASN HB2 H 3.191 0.020 2 295 125 27 ASN HB3 H 2.794 0.020 2 296 125 27 ASN HD21 H 6.932 0.020 2 297 125 27 ASN HD22 H 7.926 0.020 2 298 125 27 ASN C C 178.196 0.400 1 299 125 27 ASN CA C 55.199 0.400 1 300 125 27 ASN CB C 37.817 0.400 1 301 125 27 ASN N N 120.836 0.400 1 302 125 27 ASN ND2 N 109.847 0.400 1 303 126 28 VAL H H 8.143 0.020 1 304 126 28 VAL HA H 3.330 0.020 1 305 126 28 VAL HB H 2.312 0.020 1 306 126 28 VAL HG1 H 0.620 0.020 2 307 126 28 VAL HG2 H 0.902 0.020 2 308 126 28 VAL C C 177.573 0.400 1 309 126 28 VAL CA C 67.185 0.400 1 310 126 28 VAL CB C 30.342 0.400 1 311 126 28 VAL CG1 C 20.711 0.400 1 312 126 28 VAL CG2 C 23.466 0.400 1 313 126 28 VAL N N 122.382 0.400 1 314 127 29 LYS H H 8.527 0.020 1 315 127 29 LYS HA H 4.546 0.020 1 316 127 29 LYS HB2 H 1.391 0.020 2 317 127 29 LYS HB3 H 1.924 0.020 2 318 127 29 LYS HG2 H 1.339 0.020 2 319 127 29 LYS HG3 H 1.486 0.020 2 320 127 29 LYS HD2 H 1.640 0.020 1 321 127 29 LYS HD3 H 1.640 0.020 1 322 127 29 LYS HE2 H 2.464 0.020 1 323 127 29 LYS HE3 H 2.464 0.020 1 324 127 29 LYS C C 174.617 0.400 1 325 127 29 LYS CA C 58.805 0.400 1 326 127 29 LYS CB C 33.044 0.400 1 327 127 29 LYS CG C 25.979 0.400 1 328 127 29 LYS CD C 29.592 0.400 1 329 127 29 LYS CE C 41.793 0.400 1 330 127 29 LYS N N 119.423 0.400 1 331 128 30 ALA H H 8.072 0.020 1 332 128 30 ALA HA H 4.108 0.020 1 333 128 30 ALA HB H 1.596 0.020 1 334 128 30 ALA C C 180.134 0.400 1 335 128 30 ALA CA C 54.594 0.400 1 336 128 30 ALA CB C 17.278 0.400 1 337 128 30 ALA N N 123.834 0.400 1 338 129 31 LYS H H 8.012 0.020 1 339 129 31 LYS HA H 4.149 0.020 1 340 129 31 LYS HB2 H 1.878 0.020 2 341 129 31 LYS HB3 H 2.106 0.020 2 342 129 31 LYS HG2 H 1.553 0.020 2 343 129 31 LYS HG3 H 1.746 0.020 2 344 129 31 LYS HD2 H 1.389 0.020 2 345 129 31 LYS HD3 H 1.726 0.020 2 346 129 31 LYS HE2 H 2.893 0.020 2 347 129 31 LYS HE3 H 3.158 0.020 2 348 129 31 LYS C C 180.234 0.400 1 349 129 31 LYS CA C 59.403 0.400 1 350 129 31 LYS CB C 33.038 0.400 1 351 129 31 LYS CG C 26.048 0.400 1 352 129 31 LYS CD C 29.809 0.400 1 353 129 31 LYS CE C 41.682 0.400 1 354 129 31 LYS N N 120.848 0.400 1 355 130 32 ILE H H 8.329 0.020 1 356 130 32 ILE HA H 3.446 0.020 1 357 130 32 ILE HB H 2.352 0.020 1 358 130 32 ILE HG12 H 0.622 0.020 2 359 130 32 ILE HG13 H 1.972 0.020 2 360 130 32 ILE HG2 H 0.640 0.020 1 361 130 32 ILE HD1 H 0.848 0.020 1 362 130 32 ILE C C 178.081 0.400 1 363 130 32 ILE CA C 65.896 0.400 1 364 130 32 ILE CB C 36.280 0.400 1 365 130 32 ILE CG1 C 30.877 0.400 1 366 130 32 ILE CG2 C 16.709 0.400 1 367 130 32 ILE CD1 C 14.206 0.400 1 368 130 32 ILE N N 121.737 0.400 1 369 131 33 GLN H H 8.494 0.020 1 370 131 33 GLN HA H 3.792 0.020 1 371 131 33 GLN HB2 H 1.959 0.020 2 372 131 33 GLN HB3 H 2.492 0.020 2 373 131 33 GLN HG2 H 2.209 0.020 2 374 131 33 GLN HG3 H 1.874 0.020 2 375 131 33 GLN HE21 H 7.661 0.020 2 376 131 33 GLN HE22 H 6.849 0.020 2 377 131 33 GLN C C 178.841 0.400 1 378 131 33 GLN CA C 59.553 0.400 1 379 131 33 GLN CB C 27.202 0.400 1 380 131 33 GLN CG C 33.228 0.400 1 381 131 33 GLN N N 123.755 0.400 1 382 131 33 GLN NE2 N 110.359 0.400 1 383 132 34 ASP H H 8.151 0.020 1 384 132 34 ASP HA H 4.273 0.020 1 385 132 34 ASP HB2 H 2.763 0.020 1 386 132 34 ASP HB3 H 2.763 0.020 1 387 132 34 ASP C C 177.332 0.400 1 388 132 34 ASP CA C 56.749 0.400 1 389 132 34 ASP CB C 40.595 0.400 1 390 132 34 ASP N N 120.339 0.400 1 391 133 35 LYS H H 7.511 0.020 1 392 133 35 LYS HA H 4.229 0.020 1 393 133 35 LYS HB2 H 1.979 0.020 2 394 133 35 LYS HB3 H 1.799 0.020 2 395 133 35 LYS HG2 H 1.551 0.020 1 396 133 35 LYS HG3 H 1.551 0.020 1 397 133 35 LYS HD2 H 1.650 0.020 1 398 133 35 LYS HD3 H 1.650 0.020 1 399 133 35 LYS HE2 H 3.099 0.020 1 400 133 35 LYS HE3 H 3.099 0.020 1 401 133 35 LYS C C 177.835 0.400 1 402 133 35 LYS CA C 57.928 0.400 1 403 133 35 LYS CB C 33.553 0.400 1 404 133 35 LYS CG C 24.881 0.400 1 405 133 35 LYS CD C 28.373 0.400 1 406 133 35 LYS CE C 41.520 0.400 1 407 133 35 LYS N N 115.719 0.400 1 408 134 36 GLU H H 8.717 0.020 1 409 134 36 GLU HA H 4.495 0.020 1 410 134 36 GLU HB2 H 1.612 0.020 2 411 134 36 GLU HB3 H 2.227 0.020 2 412 134 36 GLU HG2 H 2.054 0.020 1 413 134 36 GLU HG3 H 2.054 0.020 1 414 134 36 GLU C C 177.837 0.400 1 415 134 36 GLU CA C 54.565 0.400 1 416 134 36 GLU CB C 32.939 0.400 1 417 134 36 GLU CG C 35.877 0.400 1 418 134 36 GLU N N 113.820 0.400 1 419 135 37 GLY H H 8.553 0.020 1 420 135 37 GLY HA2 H 4.081 0.020 2 421 135 37 GLY HA3 H 3.853 0.020 2 422 135 37 GLY C C 173.876 0.400 1 423 135 37 GLY CA C 45.743 0.400 1 424 135 37 GLY N N 109.443 0.400 1 425 136 38 ILE H H 6.143 0.020 1 426 136 38 ILE HA H 4.344 0.020 1 427 136 38 ILE HB H 1.378 0.020 1 428 136 38 ILE HG12 H 1.057 0.020 2 429 136 38 ILE HG13 H 1.347 0.020 2 430 136 38 ILE HG2 H 0.904 0.020 1 431 136 38 ILE HD1 H 0.728 0.020 1 432 136 38 ILE CA C 57.321 0.400 1 433 136 38 ILE CB C 40.177 0.400 1 434 136 38 ILE CG1 C 26.479 0.400 1 435 136 38 ILE CG2 C 17.711 0.400 1 436 136 38 ILE CD1 C 13.022 0.400 1 437 136 38 ILE N N 120.574 0.400 1 438 137 39 PRO HA H 4.573 0.020 1 439 137 39 PRO HB2 H 1.923 0.020 2 440 137 39 PRO HB3 H 2.359 0.020 2 441 137 39 PRO HG2 H 2.014 0.020 1 442 137 39 PRO HG3 H 2.014 0.020 1 443 137 39 PRO HD2 H 4.121 0.020 2 444 137 39 PRO HD3 H 3.514 0.020 2 445 137 39 PRO CA C 61.074 0.400 1 446 137 39 PRO CB C 31.409 0.400 1 447 137 39 PRO CG C 27.771 0.400 1 448 137 39 PRO CD C 50.468 0.400 1 449 138 40 PRO HA H 4.072 0.020 1 450 138 40 PRO HB2 H 2.171 0.020 2 451 138 40 PRO HB3 H 1.947 0.020 2 452 138 40 PRO HG2 H 1.588 0.020 2 453 138 40 PRO HG3 H 2.126 0.020 2 454 138 40 PRO HD2 H 3.699 0.020 1 455 138 40 PRO HD3 H 3.699 0.020 1 456 138 40 PRO C C 178.240 0.400 1 457 138 40 PRO CA C 65.508 0.400 1 458 138 40 PRO CB C 32.610 0.400 1 459 138 40 PRO CG C 27.208 0.400 1 460 138 40 PRO CD C 50.729 0.400 1 461 139 41 ASP H H 8.564 0.020 1 462 139 41 ASP HA H 4.349 0.020 1 463 139 41 ASP HB2 H 2.622 0.020 2 464 139 41 ASP HB3 H 2.748 0.020 2 465 139 41 ASP C C 177.200 0.400 1 466 139 41 ASP CA C 55.011 0.400 1 467 139 41 ASP CB C 39.308 0.400 1 468 139 41 ASP N N 113.663 0.400 1 469 140 42 GLN H H 7.732 0.020 1 470 140 42 GLN HA H 4.449 0.020 1 471 140 42 GLN HB2 H 2.357 0.020 2 472 140 42 GLN HB3 H 1.797 0.020 2 473 140 42 GLN HG2 H 2.375 0.020 1 474 140 42 GLN HG3 H 2.375 0.020 1 475 140 42 GLN HE21 H 7.652 0.020 2 476 140 42 GLN HE22 H 6.710 0.020 2 477 140 42 GLN C C 175.050 0.400 1 478 140 42 GLN CA C 55.241 0.400 1 479 140 42 GLN CB C 29.743 0.400 1 480 140 42 GLN CG C 33.961 0.400 1 481 140 42 GLN N N 117.732 0.400 1 482 140 42 GLN NE2 N 109.977 0.400 1 483 141 43 GLN H H 7.475 0.020 1 484 141 43 GLN HA H 4.257 0.020 1 485 141 43 GLN HB2 H 1.874 0.020 1 486 141 43 GLN HB3 H 1.874 0.020 1 487 141 43 GLN HG2 H 1.598 0.020 2 488 141 43 GLN HG3 H 2.505 0.020 2 489 141 43 GLN HE21 H 6.017 0.020 2 490 141 43 GLN HE22 H 6.456 0.020 2 491 141 43 GLN C C 176.736 0.400 1 492 141 43 GLN CA C 56.220 0.400 1 493 141 43 GLN CB C 30.931 0.400 1 494 141 43 GLN CG C 33.045 0.400 1 495 141 43 GLN N N 117.204 0.400 1 496 141 43 GLN NE2 N 104.344 0.400 1 497 142 44 ARG H H 8.639 0.020 1 498 142 44 ARG HA H 4.546 0.020 1 499 142 44 ARG HB2 H 1.496 0.020 2 500 142 44 ARG HB3 H 1.818 0.020 2 501 142 44 ARG HG2 H 1.387 0.020 2 502 142 44 ARG HG3 H 1.510 0.020 2 503 142 44 ARG HD2 H 3.077 0.020 2 504 142 44 ARG HD3 H 3.187 0.020 2 505 142 44 ARG C C 174.517 0.400 1 506 142 44 ARG CA C 53.116 0.400 1 507 142 44 ARG CB C 30.569 0.400 1 508 142 44 ARG CG C 26.497 0.400 1 509 142 44 ARG CD C 42.222 0.400 1 510 142 44 ARG N N 121.467 0.400 1 511 143 45 LEU H H 8.773 0.020 1 512 143 45 LEU HA H 5.498 0.020 1 513 143 45 LEU HB2 H 1.099 0.020 2 514 143 45 LEU HB3 H 1.459 0.020 2 515 143 45 LEU HG H 1.383 0.020 1 516 143 45 LEU HD1 H 0.694 0.020 2 517 143 45 LEU HD2 H 0.757 0.020 2 518 143 45 LEU C C 175.398 0.400 1 519 143 45 LEU CA C 52.432 0.400 1 520 143 45 LEU CB C 46.396 0.400 1 521 143 45 LEU CG C 26.841 0.400 1 522 143 45 LEU CD1 C 26.346 0.400 1 523 143 45 LEU CD2 C 23.882 0.400 1 524 143 45 LEU N N 122.577 0.400 1 525 144 46 ILE H H 9.132 0.020 1 526 144 46 ILE HA H 5.142 0.020 1 527 144 46 ILE HB H 1.603 0.020 1 528 144 46 ILE HG12 H 0.951 0.020 2 529 144 46 ILE HG13 H 1.398 0.020 2 530 144 46 ILE HG2 H 0.804 0.020 1 531 144 46 ILE HD1 H 0.824 0.020 1 532 144 46 ILE C C 175.537 0.400 1 533 144 46 ILE CA C 58.402 0.400 1 534 144 46 ILE CB C 42.278 0.400 1 535 144 46 ILE CG1 C 27.691 0.400 1 536 144 46 ILE CG2 C 16.744 0.400 1 537 144 46 ILE CD1 C 13.696 0.400 1 538 144 46 ILE N N 122.143 0.400 1 539 145 47 PHE H H 8.640 0.020 1 540 145 47 PHE HA H 4.751 0.020 1 541 145 47 PHE HB2 H 2.641 0.020 2 542 145 47 PHE HB3 H 3.328 0.020 2 543 145 47 PHE HD1 H 7.498 0.020 1 544 145 47 PHE HD2 H 7.498 0.020 1 545 145 47 PHE HE1 H 7.417 0.020 1 546 145 47 PHE HE2 H 7.417 0.020 1 547 145 47 PHE C C 173.984 0.400 1 548 145 47 PHE CA C 57.969 0.400 1 549 145 47 PHE CB C 43.839 0.400 1 550 145 47 PHE CD1 C 131.745 0.400 1 551 145 47 PHE CD2 C 131.745 0.400 1 552 145 47 PHE CE1 C 128.995 0.400 1 553 145 47 PHE CE2 C 128.995 0.400 1 554 145 47 PHE N N 123.561 0.400 1 555 146 48 ALA H H 10.533 0.020 1 556 146 48 ALA HA H 3.440 0.020 1 557 146 48 ALA HB H 0.804 0.020 1 558 146 48 ALA C C 178.702 0.400 1 559 146 48 ALA CA C 51.281 0.400 1 560 146 48 ALA CB C 16.039 0.400 1 561 146 48 ALA N N 135.791 0.400 1 562 147 49 GLY H H 9.808 0.020 1 563 147 49 GLY HA2 H 3.327 0.020 2 564 147 49 GLY HA3 H 4.035 0.020 2 565 147 49 GLY C C 173.614 0.400 1 566 147 49 GLY CA C 44.938 0.400 1 567 147 49 GLY N N 104.584 0.400 1 568 148 50 LYS H H 7.768 0.020 1 569 148 50 LYS HA H 4.802 0.020 1 570 148 50 LYS HB2 H 1.760 0.020 1 571 148 50 LYS HB3 H 1.760 0.020 1 572 148 50 LYS HG2 H 1.540 0.020 1 573 148 50 LYS HG3 H 1.540 0.020 1 574 148 50 LYS HD2 H 1.879 0.020 1 575 148 50 LYS HD3 H 1.879 0.020 1 576 148 50 LYS HE2 H 3.183 0.020 1 577 148 50 LYS HE3 H 3.183 0.020 1 578 148 50 LYS C C 175.069 0.400 1 579 148 50 LYS CA C 54.159 0.400 1 580 148 50 LYS CB C 34.583 0.400 1 581 148 50 LYS CG C 23.921 0.400 1 582 148 50 LYS CD C 28.613 0.400 1 583 148 50 LYS CE C 41.770 0.400 1 584 148 50 LYS N N 119.356 0.400 1 585 149 51 GLN H H 8.192 0.020 1 586 149 51 GLN HA H 4.669 0.020 1 587 149 51 GLN HB2 H 1.229 0.020 2 588 149 51 GLN HB3 H 1.704 0.020 2 589 149 51 GLN HG2 H 1.551 0.020 1 590 149 51 GLN HG3 H 1.551 0.020 1 591 149 51 GLN HE21 H 5.354 0.020 2 592 149 51 GLN HE22 H 7.088 0.020 2 593 149 51 GLN C C 175.963 0.400 1 594 149 51 GLN CA C 54.623 0.400 1 595 149 51 GLN CB C 28.507 0.400 1 596 149 51 GLN CG C 34.939 0.400 1 597 149 51 GLN N N 119.679 0.400 1 598 149 51 GLN NE2 N 111.093 0.400 1 599 150 52 LEU H H 8.437 0.020 1 600 150 52 LEU HA H 3.910 0.020 1 601 150 52 LEU HB2 H 1.391 0.020 2 602 150 52 LEU HB3 H 0.952 0.020 2 603 150 52 LEU HG H 1.375 0.020 1 604 150 52 LEU HD1 H -0.228 0.020 2 605 150 52 LEU HD2 H 0.499 0.020 2 606 150 52 LEU C C 176.268 0.400 1 607 150 52 LEU CA C 54.143 0.400 1 608 150 52 LEU CB C 40.611 0.400 1 609 150 52 LEU CG C 25.221 0.400 1 610 150 52 LEU CD1 C 18.829 0.400 1 611 150 52 LEU CD2 C 25.443 0.400 1 612 150 52 LEU N N 123.857 0.400 1 613 151 53 GLU H H 8.524 0.020 1 614 151 53 GLU HA H 4.308 0.020 1 615 151 53 GLU HB2 H 1.957 0.020 2 616 151 53 GLU HB3 H 2.115 0.020 2 617 151 53 GLU HG2 H 2.306 0.020 1 618 151 53 GLU HG3 H 2.306 0.020 1 619 151 53 GLU C C 176.029 0.400 1 620 151 53 GLU CA C 55.695 0.400 1 621 151 53 GLU CB C 31.417 0.400 1 622 151 53 GLU CG C 36.217 0.400 1 623 151 53 GLU N N 123.762 0.400 1 624 152 54 ASP H H 8.155 0.020 1 625 152 54 ASP HA H 4.257 0.020 1 626 152 54 ASP HB2 H 2.478 0.020 1 627 152 54 ASP HB3 H 2.478 0.020 1 628 152 54 ASP CA C 56.432 0.400 1 629 152 54 ASP CB C 40.602 0.400 1 630 152 54 ASP N N 120.924 0.400 1 631 153 55 GLY HA2 H 3.840 0.020 2 632 153 55 GLY HA3 H 4.088 0.020 2 633 153 55 GLY C C 174.744 0.400 1 634 153 55 GLY CA C 44.765 0.400 1 635 154 56 ARG H H 7.474 0.020 1 636 154 56 ARG HA H 4.608 0.020 1 637 154 56 ARG HB2 H 1.933 0.020 2 638 154 56 ARG HB3 H 2.126 0.020 2 639 154 56 ARG HG2 H 1.721 0.020 2 640 154 56 ARG HG3 H 1.550 0.020 2 641 154 56 ARG HD2 H 2.987 0.020 1 642 154 56 ARG HD3 H 2.987 0.020 1 643 154 56 ARG C C 175.240 0.400 1 644 154 56 ARG CA C 53.903 0.400 1 645 154 56 ARG CB C 31.766 0.400 1 646 154 56 ARG CG C 27.062 0.400 1 647 154 56 ARG CD C 42.282 0.400 1 648 154 56 ARG N N 119.483 0.400 1 649 155 57 THR H H 8.773 0.020 1 650 155 57 THR HA H 5.157 0.020 1 651 155 57 THR HB H 4.492 0.020 1 652 155 57 THR HG2 H 1.096 0.020 1 653 155 57 THR C C 176.342 0.400 1 654 155 57 THR CA C 59.028 0.400 1 655 155 57 THR CB C 72.820 0.400 1 656 155 57 THR CG2 C 21.728 0.400 1 657 155 57 THR N N 108.631 0.400 1 658 156 58 LEU H H 8.254 0.020 1 659 156 58 LEU HA H 4.003 0.020 1 660 156 58 LEU HB2 H 2.063 0.020 2 661 156 58 LEU HB3 H 1.164 0.020 2 662 156 58 LEU HG H 1.716 0.020 1 663 156 58 LEU HD1 H 0.569 0.020 2 664 156 58 LEU HD2 H 0.703 0.020 2 665 156 58 LEU C C 180.666 0.400 1 666 156 58 LEU CA C 58.345 0.400 1 667 156 58 LEU CB C 39.515 0.400 1 668 156 58 LEU CG C 26.062 0.400 1 669 156 58 LEU CD1 C 22.760 0.400 1 670 156 58 LEU CD2 C 26.376 0.400 1 671 156 58 LEU N N 117.797 0.400 1 672 157 59 SER H H 8.383 0.020 1 673 157 59 SER HA H 4.212 0.020 1 674 157 59 SER HB2 H 3.725 0.020 1 675 157 59 SER HB3 H 3.725 0.020 1 676 157 59 SER C C 178.243 0.400 1 677 157 59 SER CA C 60.708 0.400 1 678 157 59 SER CB C 62.031 0.400 1 679 157 59 SER N N 113.448 0.400 1 680 158 60 ASP H H 8.009 0.020 1 681 158 60 ASP HA H 4.226 0.020 1 682 158 60 ASP HB2 H 2.224 0.020 2 683 158 60 ASP HB3 H 2.969 0.020 2 684 158 60 ASP C C 177.458 0.400 1 685 158 60 ASP CA C 56.920 0.400 1 686 158 60 ASP CB C 39.940 0.400 1 687 158 60 ASP N N 124.804 0.400 1 688 159 61 TYR H H 7.250 0.020 1 689 159 61 TYR HA H 4.705 0.020 1 690 159 61 TYR HB2 H 3.532 0.020 2 691 159 61 TYR HB3 H 2.514 0.020 2 692 159 61 TYR HD1 H 7.175 0.020 1 693 159 61 TYR HD2 H 7.175 0.020 1 694 159 61 TYR HE1 H 6.823 0.020 1 695 159 61 TYR HE2 H 6.823 0.020 1 696 159 61 TYR C C 174.592 0.400 1 697 159 61 TYR CA C 57.928 0.400 1 698 159 61 TYR CB C 39.492 0.400 1 699 159 61 TYR CD1 C 132.722 0.400 1 700 159 61 TYR CD2 C 132.722 0.400 1 701 159 61 TYR CE1 C 117.631 0.400 1 702 159 61 TYR CE2 C 117.631 0.400 1 703 159 61 TYR N N 115.690 0.400 1 704 160 62 ASN H H 8.228 0.020 1 705 160 62 ASN HA H 4.330 0.020 1 706 160 62 ASN HB2 H 2.764 0.020 2 707 160 62 ASN HB3 H 3.284 0.020 2 708 160 62 ASN HD21 H 7.595 0.020 2 709 160 62 ASN HD22 H 6.845 0.020 2 710 160 62 ASN C C 174.269 0.400 1 711 160 62 ASN CA C 53.651 0.400 1 712 160 62 ASN CB C 36.890 0.400 1 713 160 62 ASN N N 116.318 0.400 1 714 160 62 ASN ND2 N 111.718 0.400 1 715 161 63 ILE H H 7.479 0.020 1 716 161 63 ILE HA H 3.388 0.020 1 717 161 63 ILE HB H 1.391 0.020 1 718 161 63 ILE HG12 H -0.240 0.020 2 719 161 63 ILE HG13 H 1.279 0.020 2 720 161 63 ILE HG2 H 0.418 0.020 1 721 161 63 ILE HD1 H 0.474 0.020 1 722 161 63 ILE C C 174.183 0.400 1 723 161 63 ILE CA C 62.091 0.400 1 724 161 63 ILE CB C 36.248 0.400 1 725 161 63 ILE CG1 C 28.823 0.400 1 726 161 63 ILE CG2 C 17.232 0.400 1 727 161 63 ILE CD1 C 14.154 0.400 1 728 161 63 ILE N N 119.249 0.400 1 729 162 64 GLN H H 7.719 0.020 1 730 162 64 GLN HA H 4.452 0.020 1 731 162 64 GLN HB2 H 1.828 0.020 2 732 162 64 GLN HB3 H 2.192 0.020 2 733 162 64 GLN HG2 H 2.279 0.020 1 734 162 64 GLN HG3 H 2.279 0.020 1 735 162 64 GLN HE21 H 7.322 0.020 2 736 162 64 GLN HE22 H 6.839 0.020 2 737 162 64 GLN C C 175.316 0.400 1 738 162 64 GLN CA C 52.932 0.400 1 739 162 64 GLN CB C 31.344 0.400 1 740 162 64 GLN CG C 32.867 0.400 1 741 162 64 GLN N N 125.202 0.400 1 742 162 64 GLN NE2 N 112.297 0.400 1 743 163 65 LYS H H 8.448 0.020 1 744 163 65 LYS HA H 3.916 0.020 1 745 163 65 LYS HB2 H 1.833 0.020 2 746 163 65 LYS HB3 H 1.986 0.020 2 747 163 65 LYS HG2 H 1.456 0.020 1 748 163 65 LYS HG3 H 1.456 0.020 1 749 163 65 LYS HD2 H 1.699 0.020 1 750 163 65 LYS HD3 H 1.699 0.020 1 751 163 65 LYS HE2 H 2.997 0.020 1 752 163 65 LYS HE3 H 2.997 0.020 1 753 163 65 LYS C C 176.029 0.400 1 754 163 65 LYS CA C 57.337 0.400 1 755 163 65 LYS CB C 32.099 0.400 1 756 163 65 LYS CG C 23.888 0.400 1 757 163 65 LYS CD C 29.324 0.400 1 758 163 65 LYS CE C 41.321 0.400 1 759 163 65 LYS N N 120.331 0.400 1 760 164 66 GLU H H 9.331 0.020 1 761 164 66 GLU HA H 3.222 0.020 1 762 164 66 GLU HB2 H 2.355 0.020 2 763 164 66 GLU HB3 H 2.500 0.020 2 764 164 66 GLU HG2 H 2.180 0.020 1 765 164 66 GLU HG3 H 2.180 0.020 1 766 164 66 GLU C C 175.077 0.400 1 767 164 66 GLU CA C 57.951 0.400 1 768 164 66 GLU CB C 25.426 0.400 1 769 164 66 GLU CG C 36.906 0.400 1 770 164 66 GLU N N 115.204 0.400 1 771 165 67 SER H H 7.765 0.020 1 772 165 67 SER HA H 4.544 0.020 1 773 165 67 SER HB2 H 3.477 0.020 2 774 165 67 SER HB3 H 3.734 0.020 2 775 165 67 SER C C 171.894 0.400 1 776 165 67 SER CA C 60.629 0.400 1 777 165 67 SER CB C 64.273 0.400 1 778 165 67 SER N N 115.623 0.400 1 779 166 68 THR H H 8.780 0.020 1 780 166 68 THR HA H 5.209 0.020 1 781 166 68 THR HB H 4.024 0.020 1 782 166 68 THR HG2 H 0.851 0.020 1 783 166 68 THR C C 173.275 0.400 1 784 166 68 THR CA C 61.747 0.400 1 785 166 68 THR CB C 69.235 0.400 1 786 166 68 THR CG2 C 21.164 0.400 1 787 166 68 THR N N 117.617 0.400 1 788 167 69 LEU H H 9.351 0.020 1 789 167 69 LEU HA H 5.129 0.020 1 790 167 69 LEU HB2 H 1.562 0.020 2 791 167 69 LEU HB3 H 1.664 0.020 2 792 167 69 LEU HG H 1.727 0.020 1 793 167 69 LEU HD1 H 0.511 0.020 2 794 167 69 LEU HD2 H 0.571 0.020 2 795 167 69 LEU C C 175.635 0.400 1 796 167 69 LEU CA C 53.763 0.400 1 797 167 69 LEU CB C 44.192 0.400 1 798 167 69 LEU CG C 29.803 0.400 1 799 167 69 LEU CD1 C 25.283 0.400 1 800 167 69 LEU CD2 C 24.254 0.400 1 801 167 69 LEU N N 128.562 0.400 1 802 168 70 HIS H H 9.076 0.020 1 803 168 70 HIS HA H 5.032 0.020 1 804 168 70 HIS HB2 H 2.729 0.020 2 805 168 70 HIS HB3 H 2.902 0.020 2 806 168 70 HIS HE1 H 7.499 0.020 1 807 168 70 HIS CA C 56.103 0.400 1 808 168 70 HIS CB C 31.918 0.400 1 809 168 70 HIS CE1 C 136.419 0.400 1 810 168 70 HIS N N 119.190 0.400 1 811 169 71 LEU HA H 5.091 0.020 1 812 169 71 LEU HB2 H 1.003 0.020 2 813 169 71 LEU HB3 H 1.510 0.020 2 814 169 71 LEU HG H 1.245 0.020 1 815 169 71 LEU HD1 H 0.675 0.020 2 816 169 71 LEU HD2 H 0.787 0.020 2 817 169 71 LEU C C 175.036 0.400 1 818 169 71 LEU CA C 53.372 0.400 1 819 169 71 LEU CB C 44.246 0.400 1 820 169 71 LEU CG C 27.126 0.400 1 821 169 71 LEU CD1 C 25.873 0.400 1 822 169 71 LEU CD2 C 23.236 0.400 1 823 170 72 VAL H H 9.419 0.020 1 824 170 72 VAL HA H 4.174 0.020 1 825 170 72 VAL HB H 1.827 0.020 1 826 170 72 VAL HG1 H 0.859 0.020 2 827 170 72 VAL HG2 H 1.056 0.020 2 828 170 72 VAL C C 173.759 0.400 1 829 170 72 VAL CA C 60.725 0.400 1 830 170 72 VAL CB C 34.743 0.400 1 831 170 72 VAL CG1 C 20.485 0.400 1 832 170 72 VAL CG2 C 21.919 0.400 1 833 170 72 VAL N N 129.174 0.400 1 834 171 73 LEU H H 8.450 0.020 1 835 171 73 LEU HA H 5.139 0.020 1 836 171 73 LEU HB2 H 1.421 0.020 2 837 171 73 LEU HB3 H 1.697 0.020 2 838 171 73 LEU HG H 1.616 0.020 1 839 171 73 LEU HD1 H 0.808 0.020 2 840 171 73 LEU HD2 H 0.911 0.020 2 841 171 73 LEU C C 177.208 0.400 1 842 171 73 LEU CA C 53.125 0.400 1 843 171 73 LEU CB C 41.770 0.400 1 844 171 73 LEU CG C 27.480 0.400 1 845 171 73 LEU CD1 C 23.876 0.400 1 846 171 73 LEU CD2 C 24.658 0.400 1 847 171 73 LEU N N 126.392 0.400 1 848 172 74 ARG H H 8.885 0.020 1 849 172 74 ARG HA H 4.409 0.020 1 850 172 74 ARG HB2 H 1.465 0.020 2 851 172 74 ARG HB3 H 1.765 0.020 2 852 172 74 ARG HG2 H 1.481 0.020 1 853 172 74 ARG HG3 H 1.481 0.020 1 854 172 74 ARG HD2 H 3.026 0.020 2 855 172 74 ARG HD3 H 3.141 0.020 2 856 172 74 ARG C C 175.051 0.400 1 857 172 74 ARG CA C 54.122 0.400 1 858 172 74 ARG CB C 30.389 0.400 1 859 172 74 ARG CG C 26.450 0.400 1 860 172 74 ARG CD C 42.013 0.400 1 861 172 74 ARG N N 123.942 0.400 1 862 173 75 LEU H H 8.497 0.020 1 863 173 75 LEU HA H 4.328 0.020 1 864 173 75 LEU HB2 H 1.552 0.020 1 865 173 75 LEU HB3 H 1.552 0.020 1 866 173 75 LEU HG H 1.575 0.020 1 867 173 75 LEU HD1 H 0.821 0.020 2 868 173 75 LEU HD2 H 0.874 0.020 2 869 173 75 LEU C C 177.384 0.400 1 870 173 75 LEU CA C 54.367 0.400 1 871 173 75 LEU CB C 41.931 0.400 1 872 173 75 LEU CG C 26.709 0.400 1 873 173 75 LEU CD1 C 23.088 0.400 1 874 173 75 LEU CD2 C 24.492 0.400 1 875 173 75 LEU N N 124.576 0.400 1 876 174 76 ARG H H 8.450 0.020 1 877 174 76 ARG HA H 4.313 0.020 1 878 174 76 ARG HB2 H 1.788 0.020 1 879 174 76 ARG HB3 H 1.788 0.020 1 880 174 76 ARG HG2 H 1.609 0.020 1 881 174 76 ARG HG3 H 1.609 0.020 1 882 174 76 ARG HD2 H 3.169 0.020 1 883 174 76 ARG HD3 H 3.169 0.020 1 884 174 76 ARG C C 176.613 0.400 1 885 174 76 ARG CA C 55.681 0.400 1 886 174 76 ARG CB C 30.450 0.400 1 887 174 76 ARG CG C 26.670 0.400 1 888 174 76 ARG CD C 42.717 0.400 1 889 174 76 ARG N N 122.095 0.400 1 890 175 77 GLY H H 8.512 0.020 1 891 175 77 GLY HA2 H 3.935 0.020 1 892 175 77 GLY HA3 H 3.935 0.020 1 893 175 77 GLY C C 173.526 0.400 1 894 175 77 GLY CA C 44.674 0.400 1 895 175 77 GLY N N 111.270 0.400 1 896 176 78 GLY H H 8.005 0.020 1 897 176 78 GLY HA2 H 3.734 0.020 1 898 176 78 GLY HA3 H 3.734 0.020 1 899 176 78 GLY CA C 45.509 0.400 1 900 176 78 GLY N N 115.315 0.400 1 stop_ save_