data_6969 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignment for SARS-CoV S2-HR2 ; _BMRB_accession_number 6969 _BMRB_flat_file_name bmr6969.str _Entry_type original _Submission_date 2006-02-06 _Accession_date 2006-02-06 _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 Hakansson-McReynolds Susanna . . 2 Caffrey Michael . . 3 Jiang Shaokai . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 271 "13C chemical shifts" 213 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-27 original author . stop_ _Original_release_date 2006-04-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the SARS-coronavirus HR2 domain in the prefusion state' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16507566 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hakansson-McReynolds Susanna . . 2 Jiang Shaokai . . 3 Rong Lijun . . 4 Caffrey Michael . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 281 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11965 _Page_last 11971 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'S2-HR2 trimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S2-HR2, chain 1' $Sars-CoV_S2_peptide 'S2-HR2, chain 2' $Sars-CoV_S2_peptide 'S2-HR2, chain 3' $Sars-CoV_S2_peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Sars-CoV_S2_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S2-Hr2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 55 _Mol_residue_sequence ; GSHTSPDVDLGDISGINASV VNIQKEIDRLNEVAKNLNES LIDLQELGKYEQYIK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 THR 5 SER 6 PRO 7 ASP 8 VAL 9 ASP 10 LEU 11 GLY 12 ASP 13 ILE 14 SER 15 GLY 16 ILE 17 ASN 18 ALA 19 SER 20 VAL 21 VAL 22 ASN 23 ILE 24 GLN 25 LYS 26 GLU 27 ILE 28 ASP 29 ARG 30 LEU 31 ASN 32 GLU 33 VAL 34 ALA 35 LYS 36 ASN 37 LEU 38 ASN 39 GLU 40 SER 41 LEU 42 ILE 43 ASP 44 LEU 45 GLN 46 GLU 47 LEU 48 GLY 49 LYS 50 TYR 51 GLU 52 GLN 53 TYR 54 ILE 55 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1WNC "Crystal Structure Of The Sars-Cov Spike Protein Fusion Core" 76.36 112 97.62 100.00 5.68e-18 PDB 1ZV7 "A Structure-Based Mechanism Of Sars Virus Membrane Fusion" 80.00 44 100.00 100.00 3.51e-20 PDB 1ZV8 "A Structure-Based Mechanism Of Sars Virus Membrane Fusion" 65.45 36 100.00 100.00 1.24e-13 PDB 1ZVA "A Structure-Based Mechanism Of Sars Virus Membrane Fusion" 63.64 77 100.00 100.00 3.94e-13 PDB 2BEQ "Structure Of A Proteolytically Resistant Core From The Severe Acute Respiratory Syndrome Coronavirus S2 Fusion Protein" 83.64 48 100.00 100.00 1.18e-21 PDB 2BEZ "Structure Of A Proteolitically Resistant Core From The Severe Acute Respiratory Syndrome Coronavirus S2 Fusion Protein" 76.36 42 100.00 100.00 9.92e-19 PDB 2FXP "Solution Structure Of The Sars-Coronavirus Hr2 Domain" 100.00 55 100.00 100.00 2.02e-29 DBJ BAC81348 "spike protein S [SARS coronavirus TWH]" 98.18 1255 98.15 100.00 1.88e-26 DBJ BAC81362 "spike protein S [SARS coronavirus TWJ]" 98.18 1255 98.15 100.00 1.88e-26 DBJ BAC81376 "spike protein S [SARS coronavirus TWK]" 98.18 1255 98.15 100.00 1.88e-26 DBJ BAC81390 "spike protein S [SARS coronavirus TWS]" 98.18 1255 98.15 100.00 1.88e-26 DBJ BAC81404 "spike protein S [SARS coronavirus TWY]" 98.18 1255 98.15 100.00 1.88e-26 GB AAP13441 "S protein [SARS coronavirus Urbani]" 98.18 1255 98.15 100.00 1.88e-26 GB AAP13567 "putative E2 glycoprotein precursor [SARS coronavirus CUHK-W1]" 98.18 1255 98.15 100.00 1.88e-26 GB AAP30030 "spike glycoprotein S [SARS coronavirus BJ01]" 98.18 1255 98.15 100.00 1.88e-26 GB AAP30713 "putative spike glycoprotein [SARS coronavirus CUHK-Su10]" 98.18 1255 98.15 100.00 1.88e-26 GB AAP37017 "putative spike glycoprotein S [SARS coronavirus TW1]" 98.18 1255 98.15 100.00 1.88e-26 REF NP_828851 "E2 glycoprotein precursor [SARS coronavirus]" 98.18 1255 98.15 100.00 1.88e-26 SP P59594 "RecName: Full=Spike glycoprotein; Short=S glycoprotein; AltName: Full=E2; AltName: Full=Peplomer protein; Contains: RecName: Fu" 98.18 1255 98.15 100.00 1.88e-26 SP Q0Q475 "RecName: Full=Spike glycoprotein; Short=S glycoprotein; AltName: Full=E2; AltName: Full=Peplomer protein; Contains: RecName: Fu" 98.18 1241 98.15 100.00 4.04e-26 SP Q3I5J5 "RecName: Full=Spike glycoprotein; Short=S glycoprotein; AltName: Full=E2; AltName: Full=Peplomer protein; Contains: RecName: Fu" 98.18 1241 98.15 100.00 2.88e-26 SP Q3LZX1 "RecName: Full=Spike glycoprotein; Short=S glycoprotein; AltName: Full=E2; AltName: Full=Peplomer protein; Contains: RecName: Fu" 98.18 1242 98.15 100.00 3.53e-26 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Sars-CoV_S2_peptide 'SARS coronavirus' 227859 Viruses . Coronavirus 'SARS coronavirus' 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 $Sars-CoV_S2_peptide '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 _Isotopic_labeling $Sars-CoV_S2_peptide 1 mM '[U-95% 13C; U-95% 15N]' TFE 30 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details 'Cryogenic triple resonance probe' save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label $sample_1 save_ save_HNC0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNC0 _Sample_label $sample_1 save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_1 save_ save_15N-edited_TOCSY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY-HSQC' _Sample_label $sample_1 save_ save_HCC(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCC(CO)NH _Sample_label $sample_1 save_ save_CC(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH _Sample_label $sample_1 save_ save_1H15N_NOESY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N NOESY-HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '10mM PO4, pH 7.0, 30% TFE' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 0.1 pH 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label H2O C 13 protons ppm 4.773 external indirect . . . . $citation_1 $citation_1 H2O H 1 protons ppm 4.773 internal indirect . . . 1.0 $citation_1 $citation_1 H2O N 15 protons ppm 4.773 external indirect . . . . $citation_1 $citation_1 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 'S2-HR2, chain 1' _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 3 3 HIS HA H 4.6 0.01 9 2 3 3 HIS HB2 H 3.04 0.01 1 3 3 3 HIS HB3 H 3.04 0.01 1 4 3 3 HIS CA C 56.6 0.1 1 5 3 3 HIS CB C 30.4 0.1 1 6 4 4 THR H H 7.92 0.01 1 7 4 4 THR HA H 4.27 0.01 9 8 4 4 THR C C 173.9 0.1 1 9 4 4 THR CA C 61.6 0.1 1 10 4 4 THR CB C 69.7 0.1 1 11 4 4 THR CG2 C 21.4 0.1 1 12 4 4 THR N N 113.68 0.01 1 13 5 5 SER H H 8.04 0.01 1 14 5 5 SER HA H 4.24 0.01 1 15 5 5 SER HB2 H 3.8 0.01 1 16 5 5 SER HB3 H 3.8 0.01 1 17 5 5 SER CA C 56.2 0.1 1 18 5 5 SER CB C 63.6 0.1 1 19 5 5 SER N N 118.22 0.01 1 20 6 6 PRO HD2 H 3.69 0.01 1 21 6 6 PRO HD3 H 3.69 0.01 1 22 6 6 PRO C C 176.25 0.1 1 23 6 6 PRO CA C 63.6 0.1 1 24 6 6 PRO CB C 31.8 0.1 1 25 6 6 PRO CG C 27.0 0.1 1 26 6 6 PRO CD C 50.5 0.1 1 27 7 7 ASP H H 8.21 0.01 1 28 7 7 ASP HA H 4.5 0.01 1 29 7 7 ASP HB2 H 2.56 0.01 1 30 7 7 ASP HB3 H 2.56 0.01 1 31 7 7 ASP C C 175.82 0.1 1 32 7 7 ASP CA C 54.5 0.1 1 33 7 7 ASP CB C 40.8 0.1 1 34 7 7 ASP N N 119.15 0.01 1 35 8 8 VAL H H 7.68 0.01 1 36 8 8 VAL HA H 4.03 0.01 1 37 8 8 VAL HB H 1.96 0.01 1 38 8 8 VAL HG1 H 0.80 0.01 2 39 8 8 VAL HG2 H 0.84 0.01 2 40 8 8 VAL C C 175.1 0.1 1 41 8 8 VAL CA C 62.2 0.1 1 42 8 8 VAL CB C 33.2 0.1 1 43 8 8 VAL N N 118.71 0.01 1 44 9 9 ASP H H 8.28 0.01 1 45 9 9 ASP HA H 4.61 0.01 1 46 9 9 ASP HB2 H 2.5 0.01 2 47 9 9 ASP HB3 H 2.75 0.01 2 48 9 9 ASP C C 176.4 0.1 1 49 9 9 ASP CA C 54.0 0.1 1 50 9 9 ASP CB C 41.2 0.1 1 51 9 9 ASP N N 123.70 0.01 1 52 10 10 LEU H H 8.19 0.01 1 53 10 10 LEU HA H 4.14 0.01 1 54 10 10 LEU HB2 H 1.57 0.01 1 55 10 10 LEU HB3 H 1.57 0.01 1 56 10 10 LEU HD1 H 0.78 0.01 1 57 10 10 LEU HD2 H 0.78 0.01 1 58 10 10 LEU C C 178.25 0.1 1 59 10 10 LEU CA C 56.0 0.1 1 60 10 10 LEU CB C 41.9 0.1 1 61 10 10 LEU CG C 26.85 0.1 1 62 10 10 LEU CD1 C 24.5 0.1 1 63 10 10 LEU CD2 C 22.8 0.1 1 64 10 10 LEU N N 123.43 0.01 1 65 11 11 GLY H H 8.37 0.01 1 66 11 11 GLY HA2 H 3.8 0.01 1 67 11 11 GLY HA3 H 3.8 0.01 1 68 11 11 GLY C C 174.55 0.1 1 69 11 11 GLY CA C 45.8 0.1 1 70 11 11 GLY N N 107.63 0.01 1 71 12 12 ASP H H 7.72 0.01 1 72 12 12 ASP HA H 4.64 0.01 1 73 12 12 ASP HB2 H 2.65 0.01 1 74 12 12 ASP HB3 H 2.65 0.01 1 75 12 12 ASP C C 177.25 0.1 1 76 12 12 ASP CA C 54.75 0.1 1 77 12 12 ASP CB C 41.0 0.1 1 78 12 12 ASP N N 120.40 0.01 1 79 13 13 ILE H H 7.92 0.01 1 80 13 13 ILE HA H 4.02 0.01 1 81 13 13 ILE HB H 1.9 0.01 1 82 13 13 ILE HG12 H 1.4 0.01 1 83 13 13 ILE HG13 H 1.15 0.01 1 84 13 13 ILE HG2 H 0.81 0.01 4 85 13 13 ILE HD1 H 0.81 0.01 4 86 13 13 ILE C C 176.85 0.1 1 87 13 13 ILE CA C 62.5 0.1 1 88 13 13 ILE CB C 38.15 0.1 1 89 13 13 ILE CG1 C 27.4 0.1 1 90 13 13 ILE CG2 C 17.3 0.1 1 91 13 13 ILE CD1 C 12.9 0.1 1 92 13 13 ILE N N 119.94 0.01 1 93 14 14 SER H H 8.23 0.01 1 94 14 14 SER HA H 4.2 0.01 1 95 14 14 SER HB2 H 3.85 0.01 1 96 14 14 SER HB3 H 3.85 0.01 1 97 14 14 SER C C 175.84 0.1 1 98 14 14 SER CA C 60.4 0.1 1 99 14 14 SER CB C 63.4 0.1 1 100 14 14 SER N N 116.65 0.01 1 101 15 15 GLY H H 8.03 0.01 1 102 15 15 GLY HA2 H 3.91 0.01 1 103 15 15 GLY HA3 H 3.91 0.01 1 104 15 15 GLY C C 175.3 0.1 1 105 15 15 GLY CA C 45.9 0.1 1 106 15 15 GLY N N 109.78 0.01 1 107 16 16 ILE H H 7.84 0.01 1 108 16 16 ILE HA H 3.87 0.01 1 109 16 16 ILE HB H 1.8 0.01 1 110 16 16 ILE HG12 H 1.47 0.01 1 111 16 16 ILE HG13 H 1.05 0.01 1 112 16 16 ILE HD1 H 0.8 0.01 1 113 16 16 ILE C C 176.69 0.1 1 114 16 16 ILE CA C 63.3 0.1 1 115 16 16 ILE CB C 38.2 0.1 1 116 16 16 ILE CG1 C 28.0 0.1 1 117 16 16 ILE CG2 C 16.7 0.1 1 118 16 16 ILE CD1 C 12.5 0.1 1 119 16 16 ILE N N 121.55 0.01 1 120 17 17 ASN H H 8.09 0.01 1 121 17 17 ASN HA H 4.45 0.01 1 122 17 17 ASN HB2 H 2.74 0.01 1 123 17 17 ASN HB3 H 2.74 0.01 1 124 17 17 ASN HD21 H 7.44 0.01 1 125 17 17 ASN HD22 H 6.64 0.01 1 126 17 17 ASN C C 176.02 0.1 1 127 17 17 ASN CA C 54.6 0.1 1 128 17 17 ASN CB C 38.4 0.1 1 129 17 17 ASN CG C 176.02 0.1 1 130 17 17 ASN N N 119.61 0.01 1 131 17 17 ASN ND2 N 110.82 0.01 1 132 18 18 ALA H H 8.12 0.01 1 133 18 18 ALA HA H 4.03 0.01 1 134 18 18 ALA HB H 1.39 0.01 1 135 18 18 ALA C C 179.1 0.1 1 136 18 18 ALA CA C 54.55 0.1 1 137 18 18 ALA CB C 18.1 0.1 1 138 18 18 ALA N N 121.61 0.01 1 139 19 19 SER H H 7.97 0.01 1 140 19 19 SER HA H 4.28 0.01 1 141 19 19 SER HB2 H 3.84 0.01 1 142 19 19 SER HB3 H 3.84 0.01 1 143 19 19 SER C C 175.55 0.1 1 144 19 19 SER CA C 61.35 0.1 1 145 19 19 SER CB C 62.9 0.1 1 146 19 19 SER N N 113.61 0.01 1 147 20 20 VAL H H 7.87 0.01 1 148 20 20 VAL HA H 3.69 0.01 1 149 20 20 VAL HB H 2.09 0.01 9 150 20 20 VAL HG1 H 0.95 0.01 1 151 20 20 VAL HG2 H 0.87 0.01 1 152 20 20 VAL C C 177.53 0.1 1 153 20 20 VAL CA C 65.9 0.1 1 154 20 20 VAL CB C 31.7 0.1 1 155 20 20 VAL CG1 C 21.5 0.1 1 156 20 20 VAL CG2 C 20.7 0.1 1 157 20 20 VAL N N 121.20 0.01 1 158 21 21 VAL H H 7.72 0.01 1 159 21 21 VAL HA H 3.68 0.01 1 160 21 21 VAL HB H 2.02 0.01 1 161 21 21 VAL HG1 H 0.92 0.01 1 162 21 21 VAL HG2 H 0.92 0.01 1 163 21 21 VAL C C 177.62 0.1 1 164 21 21 VAL CA C 65.9 0.1 1 165 21 21 VAL CB C 31.7 0.1 1 166 21 21 VAL CG1 C 21.9 0.1 1 167 21 21 VAL CG2 C 20.8 0.1 1 168 21 21 VAL N N 119.43 0.01 1 169 22 22 ASN H H 7.86 0.01 1 170 22 22 ASN HA H 4.46 0.01 1 171 22 22 ASN HB2 H 2.8 0.01 1 172 22 22 ASN HB3 H 2.8 0.01 1 173 22 22 ASN HD21 H 7.44 0.01 1 174 22 22 ASN HD22 H 6.77 0.01 1 175 22 22 ASN C C 177.63 0.1 1 176 22 22 ASN CA C 56.05 0.1 1 177 22 22 ASN CB C 38.3 0.1 1 178 22 22 ASN N N 117.65 0.01 1 179 22 22 ASN ND2 N 111.40 0.01 1 180 23 23 ILE H H 8.02 0.01 1 181 23 23 ILE HA H 3.72 0.01 1 182 23 23 ILE HB H 1.89 0.01 1 183 23 23 ILE HG12 H 1.65 0.01 1 184 23 23 ILE HG13 H 1.0 0.01 1 185 23 23 ILE HG2 H 0.82 0.01 4 186 23 23 ILE HD1 H 0.82 0.01 4 187 23 23 ILE C C 177.45 0.1 1 188 23 23 ILE CA C 64.9 0.1 1 189 23 23 ILE CB C 38.0 0.1 1 190 23 23 ILE CG1 C 28.8 0.1 1 191 23 23 ILE CG2 C 16.8 0.1 1 192 23 23 ILE CD1 C 12.65 0.1 1 193 23 23 ILE N N 121.38 0.01 1 194 24 24 GLN H H 8.19 0.01 1 195 24 24 GLN HA H 3.76 0.01 1 196 24 24 GLN HB2 H 2.15 0.01 1 197 24 24 GLN HG2 H 2.4 0.01 1 198 24 24 GLN HG3 H 2.4 0.01 1 199 24 24 GLN HE21 H 7.21 0.01 1 200 24 24 GLN HE22 H 6.42 0.01 1 201 24 24 GLN C C 178.11 0.1 1 202 24 24 GLN CA C 59.1 0.1 1 203 24 24 GLN CB C 27.9 0.1 1 204 24 24 GLN CG C 33.8 0.1 1 205 24 24 GLN N N 119.3 0.01 1 206 24 24 GLN NE2 N 111.58 0.01 1 207 25 25 LYS H H 8.06 0.01 1 208 25 25 LYS HA H 4.07 0.01 1 209 25 25 LYS HB2 H 1.92 0.01 1 210 25 25 LYS HB3 H 1.82 0.01 1 211 25 25 LYS HG2 H 1.45 0.01 1 212 25 25 LYS HG3 H 1.45 0.01 1 213 25 25 LYS HD2 H 1.65 0.01 1 214 25 25 LYS HD3 H 1.65 0.01 1 215 25 25 LYS C C 179.35 0.1 1 216 25 25 LYS CA C 59.1 0.1 1 217 25 25 LYS CB C 32.0 0.1 1 218 25 25 LYS CG C 25.1 0.1 1 219 25 25 LYS CD C 29.1 0.1 1 220 25 25 LYS CE C 42.1 0.1 1 221 25 25 LYS N N 117.3 0.01 1 222 26 26 GLU H H 7.72 0.01 1 223 26 26 GLU HA H 4.3 0.01 9 224 26 26 GLU HB2 H 2.25 0.01 1 225 26 26 GLU HB3 H 2.11 0.01 1 226 26 26 GLU C C 178.67 0.1 1 227 26 26 GLU CA C 58.7 0.1 1 228 26 26 GLU CB C 28.8 0.1 1 229 26 26 GLU CG C 35.0 0.1 1 230 26 26 GLU N N 120.75 0.01 1 231 27 27 ILE H H 8.31 0.01 1 232 27 27 ILE HA H 3.56 0.01 1 233 27 27 ILE HB H 1.88 0.01 1 234 27 27 ILE HG12 H 1.5 0.01 1 235 27 27 ILE HG13 H 1.11 0.01 1 236 27 27 ILE HG2 H 0.8 0.01 4 237 27 27 ILE HD1 H 0.8 0.01 4 238 27 27 ILE C C 178.4 0.1 1 239 27 27 ILE CA C 65.2 0.1 1 240 27 27 ILE CB C 37.6 0.1 1 241 27 27 ILE CG1 C 28.7 0.1 1 242 27 27 ILE CG2 C 16.85 0.1 1 243 27 27 ILE CD1 C 12.75 0.1 1 244 27 27 ILE N N 121.41 0.01 1 245 28 28 ASP H H 8.42 0.01 1 246 28 28 ASP HA H 4.38 0.01 1 247 28 28 ASP HB2 H 2.8 0.01 2 248 28 28 ASP HB3 H 2.6 0.01 2 249 28 28 ASP C C 179.35 0.1 1 250 28 28 ASP CA C 56.6 0.1 1 251 28 28 ASP CB C 40.2 0.1 1 252 28 28 ASP N N 120.13 0.01 1 253 29 29 ARG H H 7.86 0.01 1 254 29 29 ARG HA H 4.02 0.01 1 255 29 29 ARG HB2 H 1.95 0.01 1 256 29 29 ARG HG2 H 1.72 0.01 1 257 29 29 ARG HG3 H 1.72 0.01 1 258 29 29 ARG C C 178.45 0.1 1 259 29 29 ARG CA C 59.6 0.1 1 260 29 29 ARG CB C 30.0 0.1 1 261 29 29 ARG CG C 27.5 0.1 1 262 29 29 ARG CD C 43.1 0.1 1 263 29 29 ARG N N 120.89 0.01 1 264 30 30 LEU H H 8.30 0.01 1 265 30 30 LEU HA H 4.0 0.01 1 266 30 30 LEU HB2 H 1.78 0.01 1 267 30 30 LEU HB3 H 1.54 0.01 1 268 30 30 LEU HD1 H 0.78 0.01 1 269 30 30 LEU HD2 H 0.78 0.01 1 270 30 30 LEU C C 179.2 0.1 1 271 30 30 LEU CA C 58.1 0.1 1 272 30 30 LEU CB C 41.4 0.1 1 273 30 30 LEU CG C 26.7 0.1 1 274 30 30 LEU CD1 C 24.2 0.1 1 275 30 30 LEU CD2 C 23.0 0.1 1 276 30 30 LEU N N 120.51 0.01 1 277 31 31 ASN H H 8.44 0.01 1 278 31 31 ASN HA H 4.39 0.01 1 279 31 31 ASN HB2 H 2.67 0.01 2 280 31 31 ASN HB3 H 2.9 0.01 2 281 31 31 ASN HD21 H 7.7 0.01 1 282 31 31 ASN HD22 H 6.53 0.01 1 283 31 31 ASN C C 177.65 0.1 1 284 31 31 ASN CA C 56.1 0.1 1 285 31 31 ASN CB C 38.4 0.1 1 286 31 31 ASN N N 117.16 0.01 1 287 31 31 ASN ND2 N 111.55 0.01 1 288 32 32 GLU H H 7.89 0.01 1 289 32 32 GLU HA H 4.03 0.01 1 290 32 32 GLU HB2 H 2.15 0.01 1 291 32 32 GLU HB3 H 2.15 0.01 1 292 32 32 GLU HG2 H 2.42 0.01 1 293 32 32 GLU HG3 H 2.42 0.01 1 294 32 32 GLU C C 178.85 0.1 1 295 32 32 GLU CA C 59.4 0.1 1 296 32 32 GLU CB C 29.3 0.1 1 297 32 32 GLU CG C 35.8 0.1 1 298 32 32 GLU N N 121.03 0.01 1 299 33 33 VAL H H 8.16 0.01 1 300 33 33 VAL HA H 3.56 0.01 1 301 33 33 VAL HB H 2.01 0.01 1 302 33 33 VAL HG1 H 1.0 0.01 1 303 33 33 VAL HG2 H 0.85 0.01 1 304 33 33 VAL C C 178.05 0.1 1 305 33 33 VAL CA C 66.65 0.1 1 306 33 33 VAL CB C 31.45 0.1 1 307 33 33 VAL CG1 C 22.0 0.1 1 308 33 33 VAL CG2 C 20.6 0.1 1 309 33 33 VAL N N 121.07 0.01 1 310 34 34 ALA H H 8.33 0.01 1 311 34 34 ALA HA H 3.92 0.01 1 312 34 34 ALA HB H 1.41 0.01 1 313 34 34 ALA C C 179.84 0.1 1 314 34 34 ALA CA C 55.3 0.1 1 315 34 34 ALA CB C 17.65 0.1 1 316 34 34 ALA N N 121.14 0.01 1 317 35 35 LYS H H 7.90 0.01 1 318 35 35 LYS HA H 3.96 0.01 1 319 35 35 LYS HB2 H 1.88 0.01 1 320 35 35 LYS HB3 H 1.88 0.01 1 321 35 35 LYS HG2 H 1.41 0.01 1 322 35 35 LYS HG3 H 1.41 0.01 1 323 35 35 LYS HD2 H 1.65 0.01 1 324 35 35 LYS HD3 H 1.65 0.01 1 325 35 35 LYS C C 178.32 0.1 1 326 35 35 LYS CA C 59.35 0.1 1 327 35 35 LYS CB C 32.25 0.1 1 328 35 35 LYS CG C 24.6 0.1 1 329 35 35 LYS CD C 29.5 0.1 1 330 35 35 LYS CE C 42.0 0.1 1 331 35 35 LYS N N 117.90 0.01 1 332 36 36 ASN H H 7.93 0.01 1 333 36 36 ASN HA H 4.46 0.01 1 334 36 36 ASN HB2 H 2.82 0.01 2 335 36 36 ASN HB3 H 2.7 0.01 2 336 36 36 ASN HD21 H 7.34 0.01 1 337 36 36 ASN HD22 H 6.97 0.01 1 338 36 36 ASN C C 177.55 0.1 1 339 36 36 ASN CA C 55.9 0.1 1 340 36 36 ASN CB C 39.0 0.1 1 341 36 36 ASN N N 117.53 0.01 1 342 36 36 ASN ND2 N 111.98 0.01 1 343 37 37 LEU H H 8.46 0.01 1 344 37 37 LEU HA H 4.05 0.01 1 345 37 37 LEU HB2 H 1.72 0.01 1 346 37 37 LEU HB3 H 1.54 0.01 1 347 37 37 LEU HD1 H 0.79 0.01 1 348 37 37 LEU HD2 H 0.79 0.01 1 349 37 37 LEU C C 178.4 0.1 1 350 37 37 LEU CA C 57.6 0.1 1 351 37 37 LEU CB C 41.7 0.1 1 352 37 37 LEU CG C 26.7 0.1 1 353 37 37 LEU CD1 C 24.3 0.1 1 354 37 37 LEU CD2 C 23.0 0.1 1 355 37 37 LEU N N 121.75 0.01 1 356 38 38 ASN H H 8.14 0.01 1 357 38 38 ASN HA H 4.39 0.01 1 358 38 38 ASN HB2 H 2.78 0.01 1 359 38 38 ASN HB3 H 2.78 0.01 1 360 38 38 ASN HD21 H 7.48 0.01 1 361 38 38 ASN HD22 H 6.62 0.01 1 362 38 38 ASN C C 176.78 0.1 1 363 38 38 ASN CA C 56.05 0.1 1 364 38 38 ASN CB C 39.0 0.1 1 365 38 38 ASN N N 117.16 0.01 1 366 38 38 ASN ND2 N 111.43 0.01 1 367 39 39 GLU H H 8.21 0.01 1 368 39 39 GLU HA H 4.04 0.01 1 369 39 39 GLU HB2 H 2.2 0.01 1 370 39 39 GLU HB3 H 2.03 0.01 1 371 39 39 GLU HG2 H 2.42 0.01 1 372 39 39 GLU HG3 H 2.42 0.01 1 373 39 39 GLU C C 177.75 0.1 1 374 39 39 GLU CA C 58.7 0.1 1 375 39 39 GLU CB C 29.5 0.1 1 376 39 39 GLU CG C 36.45 0.1 1 377 39 39 GLU N N 118.11 0.01 1 378 40 40 SER H H 7.97 0.01 1 379 40 40 SER HA H 4.35 0.01 1 380 40 40 SER HB2 H 3.94 0.01 1 381 40 40 SER HB3 H 3.94 0.01 1 382 40 40 SER C C 174.95 0.1 1 383 40 40 SER CA C 60.5 0.1 1 384 40 40 SER CB C 63.4 0.1 1 385 40 40 SER N N 114.78 0.01 1 386 41 41 LEU H H 7.89 0.01 1 387 41 41 LEU HA H 4.15 0.01 1 388 41 41 LEU HB2 H 1.72 0.01 1 389 41 41 LEU HB3 H 1.5 0.01 1 390 41 41 LEU HD1 H 0.8 0.01 1 391 41 41 LEU HD2 H 0.8 0.01 1 392 41 41 LEU C C 178.15 0.1 1 393 41 41 LEU CA C 56.65 0.1 1 394 41 41 LEU CB C 41.7 0.1 1 395 41 41 LEU CG C 26.7 0.1 1 396 41 41 LEU CD1 C 24.6 0.1 1 397 41 41 LEU CD2 C 22.7 0.1 1 398 41 41 LEU N N 121.69 0.01 1 399 42 42 ILE H H 7.67 0.01 1 400 42 42 ILE HA H 3.85 0.01 1 401 42 42 ILE HB H 1.8 0.01 1 402 42 42 ILE HG12 H 1.5 0.01 1 403 42 42 ILE HG13 H 1.1 0.01 1 404 42 42 ILE HD1 H 0.8 0.01 1 405 42 42 ILE C C 176.83 0.1 1 406 42 42 ILE CA C 63.1 0.1 1 407 42 42 ILE CB C 38.2 0.1 1 408 42 42 ILE CG1 C 28.1 0.1 1 409 42 42 ILE CG2 C 17.1 0.1 1 410 42 42 ILE CD1 C 12.65 0.1 1 411 42 42 ILE N N 119.58 0.01 1 412 43 43 ASP H H 7.90 0.01 1 413 43 43 ASP HA H 4.5 0.01 1 414 43 43 ASP HB2 H 2.66 0.01 1 415 43 43 ASP HB3 H 2.66 0.01 1 416 43 43 ASP C C 177.68 0.1 1 417 43 43 ASP CA C 55.5 0.1 1 418 43 43 ASP CB C 40.6 0.1 1 419 43 43 ASP N N 122.01 0.01 1 420 44 44 LEU H H 8.12 0.01 1 421 44 44 LEU HA H 4.03 0.01 1 422 44 44 LEU HB2 H 1.72 0.01 1 423 44 44 LEU HB3 H 1.6 0.01 1 424 44 44 LEU HD1 H 0.8 0.01 1 425 44 44 LEU HD2 H 0.8 0.01 1 426 44 44 LEU C C 179.2 0.1 1 427 44 44 LEU CA C 57.4 0.1 1 428 44 44 LEU CB C 41.8 0.1 1 429 44 44 LEU CG C 26.8 0.1 1 430 44 44 LEU CD1 C 24.4 0.1 1 431 44 44 LEU CD2 C 23.0 0.1 1 432 44 44 LEU N N 121.61 0.01 1 433 45 45 GLN H H 8.15 0.01 1 434 45 45 GLN HA H 4.0 0.01 1 435 45 45 GLN HB2 H 2.15 0.01 2 436 45 45 GLN HB3 H 2.11 0.01 2 437 45 45 GLN HG2 H 2.42 0.01 1 438 45 45 GLN HG3 H 2.42 0.01 1 439 45 45 GLN HE21 H 7.32 0.01 1 440 45 45 GLN HE22 H 6.59 0.01 1 441 45 45 GLN C C 178.2 0.1 1 442 45 45 GLN CA C 58.3 0.1 1 443 45 45 GLN CB C 28.6 0.1 1 444 45 45 GLN CG C 34.4 0.1 1 445 45 45 GLN N N 117.73 0.01 1 446 45 45 GLN NE2 N 110.2 0.01 1 447 46 46 GLU H H 7.93 0.01 1 448 46 46 GLU HA H 4.11 0.01 1 449 46 46 GLU HB2 H 2.28 0.01 1 450 46 46 GLU HB3 H 2.07 0.01 1 451 46 46 GLU C C 178.07 0.1 1 452 46 46 GLU CA C 58.1 0.1 1 453 46 46 GLU CB C 29.5 0.1 1 454 46 46 GLU CG C 35.8 0.1 1 455 46 46 GLU N N 119.27 0.01 1 456 47 47 LEU H H 7.89 0.01 1 457 47 47 LEU HA H 4.1 0.01 1 458 47 47 LEU HB2 H 1.64 0.01 1 459 47 47 LEU HB3 H 1.64 0.01 1 460 47 47 LEU HD1 H 0.8 0.01 1 461 47 47 LEU HD2 H 0.8 0.01 1 462 47 47 LEU C C 179.05 0.1 1 463 47 47 LEU CA C 57.55 0.1 1 464 47 47 LEU CB C 41.8 0.1 1 465 47 47 LEU CG C 26.8 0.1 1 466 47 47 LEU CD1 C 24.1 0.1 1 467 47 47 LEU CD2 C 23.5 0.1 1 468 47 47 LEU N N 119.79 0.01 1 469 48 48 GLY H H 8.12 0.01 1 470 48 48 GLY HA2 H 3.84 0.01 1 471 48 48 GLY HA3 H 3.84 0.01 1 472 48 48 GLY C C 175.6 0.1 1 473 48 48 GLY CA C 46.3 0.1 1 474 48 48 GLY N N 105.47 0.01 1 475 49 49 LYS H H 7.57 0.01 1 476 49 49 LYS HA H 4.03 0.01 1 477 49 49 LYS HB2 H 1.95 0.01 1 478 49 49 LYS HB3 H 1.95 0.01 1 479 49 49 LYS HG2 H 1.22 0.01 1 480 49 49 LYS HG3 H 1.22 0.01 1 481 49 49 LYS HD2 H 1.65 0.01 1 482 49 49 LYS HD3 H 1.65 0.01 1 483 49 49 LYS C C 177.35 0.1 1 484 49 49 LYS CA C 58.1 0.1 1 485 49 49 LYS CB C 32.3 0.1 1 486 49 49 LYS CG C 24.8 0.1 1 487 49 49 LYS CD C 29.5 0.1 1 488 49 49 LYS CE C 42.1 0.1 1 489 49 49 LYS N N 119.88 0.01 1 490 50 50 TYR H H 7.80 0.01 1 491 50 50 TYR HA H 4.4 0.01 1 492 50 50 TYR HB2 H 3.15 0.01 1 493 50 50 TYR HB3 H 2.92 0.01 1 494 50 50 TYR C C 176.65 0.1 1 495 50 50 TYR CA C 59.25 0.1 1 496 50 50 TYR CB C 38.3 0.1 1 497 50 50 TYR N N 118.30 0.01 1 498 51 51 GLU H H 8.01 0.01 1 499 51 51 GLU HA H 3.96 0.01 1 500 51 51 GLU HB2 H 2.2 0.01 1 501 51 51 GLU HB3 H 1.96 0.01 1 502 51 51 GLU C C 176.95 0.1 1 503 51 51 GLU CA C 58.4 0.1 1 504 51 51 GLU CB C 29.7 0.1 1 505 51 51 GLU CG C 36.2 0.1 1 506 51 51 GLU N N 119.47 0.01 1 507 52 52 GLN H H 7.92 0.01 1 508 52 52 GLN HA H 4.07 0.01 1 509 52 52 GLN HB2 H 2.04 0.01 9 510 52 52 GLN HB3 H 1.83 0.01 9 511 52 52 GLN HE21 H 7.31 0.01 1 512 52 52 GLN HE22 H 6.62 0.01 1 513 52 52 GLN C C 176.0 0.1 1 514 52 52 GLN CA C 56.8 0.1 1 515 52 52 GLN CB C 28.8 0.1 1 516 52 52 GLN CG C 33.5 0.1 1 517 52 52 GLN N N 116.55 0.01 1 518 52 52 GLN NE2 N 111.25 0.01 1 519 53 53 TYR H H 7.84 0.01 1 520 53 53 TYR HA H 4.48 0.01 1 521 53 53 TYR HB2 H 3.1 0.01 1 522 53 53 TYR HB3 H 2.86 0.01 1 523 53 53 TYR C C 175.75 0.1 1 524 53 53 TYR CA C 58.3 0.1 1 525 53 53 TYR CB C 38.65 0.1 1 526 53 53 TYR N N 118.39 0.01 1 527 54 54 ILE H H 7.56 0.01 1 528 54 54 ILE HA H 4.07 0.01 1 529 54 54 ILE HB H 1.8 0.01 1 530 54 54 ILE HG12 H 1.35 0.01 1 531 54 54 ILE HG13 H 1.1 0.01 1 532 54 54 ILE HD1 H 0.79 0.01 1 533 54 54 ILE C C 174.76 0.1 1 534 54 54 ILE CA C 61.5 0.1 1 535 54 54 ILE CB C 38.4 0.1 1 536 54 54 ILE N N 119.15 0.01 1 537 55 55 LYS H H 7.48 0.01 1 538 55 55 LYS HA H 4.06 0.01 1 539 55 55 LYS HB2 H 1.68 0.01 1 540 55 55 LYS HB3 H 1.68 0.01 1 541 55 55 LYS HG2 H 1.33 0.01 1 542 55 55 LYS HG3 H 1.33 0.01 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 84 '84,84,85,85,85' '185,185,185,186,186,186' '236,236,236,237,237,237' stop_ save_