data_19845 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of a Conserved Golgi Complex-targeting Signal in Coronavirus Envelope Proteins ; _BMRB_accession_number 19845 _BMRB_flat_file_name bmr19845.str _Entry_type original _Submission_date 2014-03-09 _Accession_date 2014-03-09 _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 Li Yan . . 2 Surya Wahyu . . 3 Claudine Stephanie . . 4 Torres Jaume . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 337 "13C chemical shifts" 260 "15N chemical shifts" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-05 update BMRB 'update entry citation' 2014-03-31 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of a Conserved Golgi Complex-targeting Signal in Coronavirus Envelope Proteins.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24668816 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Yan . . 2 Surya Wahyu . . 3 Claudine Stephanie . . 4 Torres Jaume . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 289 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12535 _Page_last 12549 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Coronavirus Envelope Proteins-1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Coronavirus Envelope Proteins-1' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 6066.473 _Mol_thiol_state 'not present' _Details ; ETGTLIVNSVLLFLAFVVFL LVTLAILTALRLAAYAANIV NVSLVKPTVYVYSRVKNL(P L)(LL5)(LL5)(LL5)(LL 5)(LL5)(ORI)(LL5)(LL 5)(LL5)(LL5)(LL5)(OR I) ; ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; ETGTLIVNSVLLFLAFVVFL LVTLAILTALRLAAYAANIV NVSLVKPTVYVYSRVKNL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 8 GLU 2 9 THR 3 10 GLY 4 11 THR 5 12 LEU 6 13 ILE 7 14 VAL 8 15 ASN 9 16 SER 10 17 VAL 11 18 LEU 12 19 LEU 13 20 PHE 14 21 LEU 15 22 ALA 16 23 PHE 17 24 VAL 18 25 VAL 19 26 PHE 20 27 LEU 21 28 LEU 22 29 VAL 23 30 THR 24 31 LEU 25 32 ALA 26 33 ILE 27 34 LEU 28 35 THR 29 36 ALA 30 37 LEU 31 38 ARG 32 39 LEU 33 40 ALA 34 41 ALA 35 42 TYR 36 43 ALA 37 44 ALA 38 45 ASN 39 46 ILE 40 47 VAL 41 48 ASN 42 49 VAL 43 50 SER 44 51 LEU 45 52 VAL 46 53 LYS 47 54 PRO 48 55 THR 49 56 VAL 50 57 TYR 51 58 VAL 52 59 TYR 53 60 SER 54 61 ARG 55 62 VAL 56 63 LYS 57 64 ASN 58 65 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-06-11 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 2MM4 "Structure Of A Conserved Golgi Complex-targeting Signal In Coronavirus Envelope Proteins" 100.00 58 100.00 100.00 4.07e-28 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Coronavirus . viruses . Coronavirus 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 $entity 'recombinant technology' . Escherichia coli . pTBMalE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_SARS_Etr _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.8 mM '[U-99% 13C; U-99% 15N]' DSS 0.1 mM 'natural abundance' D2O 5 % '[U-99% 2H]' SDS 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $SARS_Etr save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $SARS_Etr save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $SARS_Etr save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $SARS_Etr save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $SARS_Etr save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $SARS_Etr save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $SARS_Etr save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $SARS_Etr 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' 50 . mM pH 5.5 . pH pressure 1 . atm temperature 318 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $SARS_Etr stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Coronavirus Envelope Proteins-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 8 1 GLU H H 8.117 0.020 . 2 8 1 GLU HA H 4.294 0.020 . 3 8 1 GLU HB2 H 2.062 0.020 . 4 8 1 GLU HB3 H 1.950 0.020 . 5 8 1 GLU HG2 H 2.308 0.020 . 6 8 1 GLU HG3 H 2.253 0.020 . 7 8 1 GLU C C 174.138 0.300 . 8 8 1 GLU CA C 56.779 0.300 . 9 8 1 GLU CB C 29.545 0.300 . 10 8 1 GLU CG C 34.845 0.300 . 11 8 1 GLU N N 120.937 0.300 . 12 9 2 THR H H 7.930 0.020 . 13 9 2 THR HA H 4.213 0.020 . 14 9 2 THR HB H 4.217 0.020 . 15 9 2 THR HG2 H 1.174 0.020 . 16 9 2 THR C C 172.757 0.300 . 17 9 2 THR CA C 62.810 0.300 . 18 9 2 THR CB C 69.878 0.300 . 19 9 2 THR CG2 C 21.852 0.300 . 20 9 2 THR N N 113.692 0.300 . 21 10 3 GLY H H 8.266 0.020 . 22 10 3 GLY HA2 H 4.011 0.020 . 23 10 3 GLY HA3 H 3.903 0.020 . 24 10 3 GLY C C 171.923 0.300 . 25 10 3 GLY CA C 46.099 0.300 . 26 10 3 GLY N N 110.842 0.300 . 27 11 4 THR H H 7.753 0.020 . 28 11 4 THR HA H 4.220 0.020 . 29 11 4 THR HB H 4.217 0.020 . 30 11 4 THR HG2 H 1.147 0.020 . 31 11 4 THR C C 171.906 0.300 . 32 11 4 THR CA C 62.721 0.300 . 33 11 4 THR CB C 69.549 0.300 . 34 11 4 THR CG2 C 22.103 0.300 . 35 11 4 THR N N 113.754 0.300 . 36 12 5 LEU H H 7.980 0.020 . 37 12 5 LEU HA H 4.240 0.020 . 38 12 5 LEU HB2 H 1.660 0.020 . 39 12 5 LEU HB3 H 1.495 0.020 . 40 12 5 LEU HG H 1.571 0.020 . 41 12 5 LEU HD1 H 0.877 0.020 . 42 12 5 LEU HD2 H 0.835 0.020 . 43 12 5 LEU C C 175.221 0.300 . 44 12 5 LEU CA C 56.799 0.300 . 45 12 5 LEU CB C 42.536 0.300 . 46 12 5 LEU CG C 27.295 0.300 . 47 12 5 LEU CD1 C 25.111 0.300 . 48 12 5 LEU CD2 C 25.000 0.300 . 49 12 5 LEU N N 123.669 0.300 . 50 13 6 ILE H H 7.861 0.020 . 51 13 6 ILE HA H 3.913 0.020 . 52 13 6 ILE HB H 1.880 0.020 . 53 13 6 ILE HG12 H 1.511 0.020 . 54 13 6 ILE HG13 H 1.084 0.020 . 55 13 6 ILE HG2 H 0.826 0.020 . 56 13 6 ILE HD1 H 0.796 0.020 . 57 13 6 ILE C C 173.425 0.300 . 58 13 6 ILE CA C 62.889 0.300 . 59 13 6 ILE CB C 38.249 0.300 . 60 13 6 ILE CG1 C 28.368 0.300 . 61 13 6 ILE CG2 C 17.524 0.300 . 62 13 6 ILE CD1 C 13.103 0.300 . 63 13 6 ILE N N 120.086 0.300 . 64 14 7 VAL H H 7.549 0.020 . 65 14 7 VAL HA H 3.790 0.020 . 66 14 7 VAL HB H 2.050 0.020 . 67 14 7 VAL HG1 H 0.871 0.020 . 68 14 7 VAL HG2 H 0.934 0.020 . 69 14 7 VAL C C 173.429 0.300 . 70 14 7 VAL CA C 64.409 0.300 . 71 14 7 VAL CB C 32.007 0.300 . 72 14 7 VAL CG1 C 21.232 0.300 . 73 14 7 VAL CG2 C 21.830 0.300 . 74 14 7 VAL N N 119.785 0.300 . 75 15 8 ASN H H 8.010 0.020 . 76 15 8 ASN HA H 4.549 0.020 . 77 15 8 ASN HB2 H 2.860 0.020 . 78 15 8 ASN HB3 H 2.703 0.020 . 79 15 8 ASN HD21 H 7.439 0.020 . 80 15 8 ASN HD22 H 6.733 0.020 . 81 15 8 ASN C C 173.619 0.300 . 82 15 8 ASN CA C 54.805 0.300 . 83 15 8 ASN CB C 38.824 0.300 . 84 15 8 ASN N N 119.567 0.300 . 85 15 8 ASN ND2 N 113.209 0.300 . 86 16 9 SER H H 8.039 0.020 . 87 16 9 SER HA H 4.177 0.020 . 88 16 9 SER HB2 H 3.795 0.020 . 89 16 9 SER HB3 H 3.795 0.020 . 90 16 9 SER CA C 61.705 0.300 . 91 16 9 SER CB C 63.752 0.300 . 92 16 9 SER N N 116.730 0.300 . 93 17 10 VAL H H 7.896 0.020 . 94 17 10 VAL HA H 3.677 0.020 . 95 17 10 VAL HB H 2.185 0.020 . 96 17 10 VAL HG1 H 1.019 0.020 . 97 17 10 VAL HG2 H 0.937 0.020 . 98 17 10 VAL C C 174.474 0.300 . 99 17 10 VAL CA C 66.671 0.300 . 100 17 10 VAL CB C 31.531 0.300 . 101 17 10 VAL CG1 C 23.154 0.300 . 102 17 10 VAL CG2 C 21.471 0.300 . 103 17 10 VAL N N 122.062 0.300 . 104 18 11 LEU H H 7.857 0.020 . 105 18 11 LEU HA H 3.998 0.020 . 106 18 11 LEU HB2 H 1.867 0.020 . 107 18 11 LEU HB3 H 1.472 0.020 . 108 18 11 LEU HG H 1.802 0.020 . 109 18 11 LEU HD1 H 0.915 0.020 . 110 18 11 LEU HD2 H 0.841 0.020 . 111 18 11 LEU C C 175.511 0.300 . 112 18 11 LEU CA C 58.107 0.300 . 113 18 11 LEU CB C 41.593 0.300 . 114 18 11 LEU CG C 27.220 0.300 . 115 18 11 LEU CD1 C 25.612 0.300 . 116 18 11 LEU CD2 C 23.558 0.300 . 117 18 11 LEU N N 119.103 0.300 . 118 19 12 LEU H H 7.745 0.020 . 119 19 12 LEU HA H 4.152 0.020 . 120 19 12 LEU HB2 H 1.750 0.020 . 121 19 12 LEU HB3 H 1.569 0.020 . 122 19 12 LEU HG H 1.663 0.020 . 123 19 12 LEU HD1 H 0.849 0.020 . 124 19 12 LEU C C 175.156 0.300 . 125 19 12 LEU CA C 58.011 0.300 . 126 19 12 LEU CB C 42.027 0.300 . 127 19 12 LEU CG C 27.218 0.300 . 128 19 12 LEU CD1 C 25.040 0.300 . 129 19 12 LEU N N 118.291 0.300 . 130 20 13 PHE H H 8.002 0.020 . 131 20 13 PHE HA H 4.188 0.020 . 132 20 13 PHE HB2 H 3.239 0.020 . 133 20 13 PHE HB3 H 3.134 0.020 . 134 20 13 PHE HD1 H 7.032 0.020 . 135 20 13 PHE HD2 H 7.032 0.020 . 136 20 13 PHE HE1 H 6.965 0.020 . 137 20 13 PHE HE2 H 6.965 0.020 . 138 20 13 PHE C C 174.260 0.300 . 139 20 13 PHE CA C 61.626 0.300 . 140 20 13 PHE CB C 38.643 0.300 . 141 20 13 PHE CD1 C 131.983 0.300 . 142 20 13 PHE CE1 C 131.000 0.300 . 143 20 13 PHE N N 118.415 0.300 . 144 21 14 LEU H H 8.456 0.020 . 145 21 14 LEU HA H 3.797 0.020 . 146 21 14 LEU HB2 H 1.885 0.020 . 147 21 14 LEU HB3 H 1.783 0.020 . 148 21 14 LEU HG H 1.928 0.020 . 149 21 14 LEU HD1 H 0.808 0.020 . 150 21 14 LEU HD2 H 0.789 0.020 . 151 21 14 LEU C C 175.324 0.300 . 152 21 14 LEU CA C 58.128 0.300 . 153 21 14 LEU CB C 41.957 0.300 . 154 21 14 LEU CG C 26.796 0.300 . 155 21 14 LEU CD1 C 23.474 0.300 . 156 21 14 LEU CD2 C 23.192 0.300 . 157 21 14 LEU N N 118.571 0.300 . 158 22 15 ALA H H 8.353 0.020 . 159 22 15 ALA HA H 3.779 0.020 . 160 22 15 ALA HB H 1.405 0.020 . 161 22 15 ALA C C 175.697 0.300 . 162 22 15 ALA CA C 55.721 0.300 . 163 22 15 ALA CB C 17.788 0.300 . 164 22 15 ALA N N 120.775 0.300 . 165 23 16 PHE H H 8.121 0.020 . 166 23 16 PHE HA H 4.108 0.020 . 167 23 16 PHE HB2 H 3.215 0.020 . 168 23 16 PHE HB3 H 3.078 0.020 . 169 23 16 PHE HD1 H 6.951 0.020 . 170 23 16 PHE HD2 H 6.951 0.020 . 171 23 16 PHE HE1 H 6.985 0.020 . 172 23 16 PHE HE2 H 6.985 0.020 . 173 23 16 PHE C C 173.859 0.300 . 174 23 16 PHE CA C 61.271 0.300 . 175 23 16 PHE CB C 38.853 0.300 . 176 23 16 PHE CD2 C 131.456 0.300 . 177 23 16 PHE CE2 C 129.290 0.300 . 178 23 16 PHE N N 117.860 0.300 . 179 24 17 VAL H H 8.124 0.020 . 180 24 17 VAL HA H 3.134 0.020 . 181 24 17 VAL HB H 2.031 0.020 . 182 24 17 VAL HG1 H 0.677 0.020 . 183 24 17 VAL HG2 H 0.596 0.020 . 184 24 17 VAL C C 174.684 0.300 . 185 24 17 VAL CA C 67.419 0.300 . 186 24 17 VAL CB C 31.106 0.300 . 187 24 17 VAL CG1 C 21.279 0.300 . 188 24 17 VAL CG2 C 23.299 0.300 . 189 24 17 VAL N N 119.181 0.300 . 190 25 18 VAL H H 8.250 0.020 . 191 25 18 VAL HA H 3.324 0.020 . 192 25 18 VAL HB H 2.107 0.020 . 193 25 18 VAL HG1 H 0.727 0.020 . 194 25 18 VAL HG2 H 0.897 0.020 . 195 25 18 VAL C C 174.244 0.300 . 196 25 18 VAL CA C 67.740 0.300 . 197 25 18 VAL CB C 31.270 0.300 . 198 25 18 VAL CG1 C 21.660 0.300 . 199 25 18 VAL CG2 C 23.520 0.300 . 200 25 18 VAL N N 119.215 0.300 . 201 26 19 PHE H H 8.413 0.020 . 202 26 19 PHE HA H 3.900 0.020 . 203 26 19 PHE HB2 H 3.132 0.020 . 204 26 19 PHE HB3 H 2.997 0.020 . 205 26 19 PHE HD1 H 6.833 0.020 . 206 26 19 PHE HD2 H 6.833 0.020 . 207 26 19 PHE HE1 H 6.856 0.020 . 208 26 19 PHE HE2 H 6.856 0.020 . 209 26 19 PHE C C 175.371 0.300 . 210 26 19 PHE CA C 61.651 0.300 . 211 26 19 PHE CB C 38.760 0.300 . 212 26 19 PHE CD2 C 132.001 0.300 . 213 26 19 PHE N N 119.875 0.300 . 214 27 20 LEU H H 8.453 0.020 . 215 27 20 LEU HA H 3.533 0.020 . 216 27 20 LEU HB2 H 1.433 0.020 . 217 27 20 LEU HB3 H 1.337 0.020 . 218 27 20 LEU HG H 1.385 0.020 . 219 27 20 LEU HD1 H 0.574 0.020 . 220 27 20 LEU HD2 H 0.610 0.020 . 221 27 20 LEU C C 175.256 0.300 . 222 27 20 LEU CA C 58.211 0.300 . 223 27 20 LEU CB C 41.564 0.300 . 224 27 20 LEU CG C 26.437 0.300 . 225 27 20 LEU CD1 C 24.562 0.300 . 226 27 20 LEU CD2 C 24.053 0.300 . 227 27 20 LEU N N 122.548 0.300 . 228 28 21 LEU H H 8.248 0.020 . 229 28 21 LEU HA H 3.799 0.020 . 230 28 21 LEU HB2 H 1.808 0.020 . 231 28 21 LEU HB3 H 1.284 0.020 . 232 28 21 LEU HG H 1.765 0.020 . 233 28 21 LEU HD1 H 0.667 0.020 . 234 28 21 LEU HD2 H 0.649 0.020 . 235 28 21 LEU C C 175.881 0.300 . 236 28 21 LEU CA C 58.492 0.300 . 237 28 21 LEU CB C 41.760 0.300 . 238 28 21 LEU CG C 26.746 0.300 . 239 28 21 LEU CD1 C 25.323 0.300 . 240 28 21 LEU CD2 C 22.973 0.300 . 241 28 21 LEU N N 119.385 0.300 . 242 29 22 VAL H H 8.446 0.020 . 243 29 22 VAL HA H 3.319 0.020 . 244 29 22 VAL HB H 1.953 0.020 . 245 29 22 VAL HG1 H 0.723 0.020 . 246 29 22 VAL HG2 H 0.682 0.020 . 247 29 22 VAL C C 174.734 0.300 . 248 29 22 VAL CA C 67.192 0.300 . 249 29 22 VAL CB C 31.175 0.300 . 250 29 22 VAL CG1 C 21.261 0.300 . 251 29 22 VAL CG2 C 21.694 0.300 . 252 29 22 VAL N N 118.515 0.300 . 253 30 23 THR H H 7.923 0.020 . 254 30 23 THR HA H 3.432 0.020 . 255 30 23 THR HB H 3.896 0.020 . 256 30 23 THR HG2 H 0.834 0.020 . 257 30 23 THR CA C 68.606 0.300 . 258 30 23 THR CB C 67.147 0.300 . 259 30 23 THR CG2 C 21.245 0.300 . 260 30 23 THR N N 117.313 0.300 . 261 31 24 LEU H H 8.382 0.020 . 262 31 24 LEU HA H 3.858 0.020 . 263 31 24 LEU HB2 H 1.771 0.020 . 264 31 24 LEU HB3 H 1.416 0.020 . 265 31 24 LEU HG H 1.709 0.020 . 266 31 24 LEU HD1 H 0.710 0.020 . 267 31 24 LEU HD2 H 0.704 0.020 . 268 31 24 LEU C C 177.164 0.300 . 269 31 24 LEU CA C 58.145 0.300 . 270 31 24 LEU CB C 41.615 0.300 . 271 31 24 LEU CG C 26.825 0.300 . 272 31 24 LEU CD1 C 24.996 0.300 . 273 31 24 LEU CD2 C 23.534 0.300 . 274 31 24 LEU N N 120.629 0.300 . 275 32 25 ALA H H 8.517 0.020 . 276 32 25 ALA HA H 3.836 0.020 . 277 32 25 ALA HB H 1.387 0.020 . 278 32 25 ALA C C 175.968 0.300 . 279 32 25 ALA CA C 55.918 0.300 . 280 32 25 ALA CB C 17.802 0.300 . 281 32 25 ALA N N 125.216 0.300 . 282 33 26 ILE H H 8.288 0.020 . 283 33 26 ILE HA H 3.481 0.020 . 284 33 26 ILE HB H 1.910 0.020 . 285 33 26 ILE HG12 H 1.821 0.020 . 286 33 26 ILE HG13 H 0.867 0.020 . 287 33 26 ILE HG2 H 0.773 0.020 . 288 33 26 ILE HD1 H 0.672 0.020 . 289 33 26 ILE C C 175.004 0.300 . 290 33 26 ILE CA C 65.554 0.300 . 291 33 26 ILE CB C 37.657 0.300 . 292 33 26 ILE CG1 C 29.478 0.300 . 293 33 26 ILE CG2 C 17.208 0.300 . 294 33 26 ILE CD1 C 13.625 0.300 . 295 33 26 ILE N N 118.722 0.300 . 296 34 27 LEU H H 8.493 0.020 . 297 34 27 LEU HA H 3.893 0.020 . 298 34 27 LEU HB2 H 1.837 0.020 . 299 34 27 LEU HB3 H 1.423 0.020 . 300 34 27 LEU HG H 1.836 0.020 . 301 34 27 LEU HD1 H 0.777 0.020 . 302 34 27 LEU HD2 H 0.788 0.020 . 303 34 27 LEU C C 176.439 0.300 . 304 34 27 LEU CA C 58.436 0.300 . 305 34 27 LEU CB C 42.152 0.300 . 306 34 27 LEU CG C 26.782 0.300 . 307 34 27 LEU CD1 C 25.642 0.300 . 308 34 27 LEU CD2 C 23.493 0.300 . 309 34 27 LEU N N 118.987 0.300 . 310 35 28 THR H H 8.215 0.020 . 311 35 28 THR HA H 3.652 0.020 . 312 35 28 THR HB H 4.202 0.020 . 313 35 28 THR HG2 H 1.060 0.020 . 314 35 28 THR C C 173.366 0.300 . 315 35 28 THR CA C 68.153 0.300 . 316 35 28 THR CB C 68.162 0.300 . 317 35 28 THR CG2 C 21.272 0.300 . 318 35 28 THR N N 116.630 0.300 . 319 36 29 ALA H H 8.358 0.020 . 320 36 29 ALA HA H 3.864 0.020 . 321 36 29 ALA HB H 1.414 0.020 . 322 36 29 ALA C C 176.510 0.300 . 323 36 29 ALA CA C 55.758 0.300 . 324 36 29 ALA CB C 18.054 0.300 . 325 36 29 ALA N N 124.667 0.300 . 326 37 30 LEU H H 8.360 0.020 . 327 37 30 LEU HA H 3.973 0.020 . 328 37 30 LEU HB2 H 1.458 0.020 . 329 37 30 LEU HB3 H 1.458 0.020 . 330 37 30 LEU HG H 1.896 0.020 . 331 37 30 LEU HD1 H 0.848 0.020 . 332 37 30 LEU HD2 H 0.707 0.020 . 333 37 30 LEU C C 176.538 0.300 . 334 37 30 LEU CA C 57.853 0.300 . 335 37 30 LEU CB C 42.018 0.300 . 336 37 30 LEU CG C 26.695 0.300 . 337 37 30 LEU CD1 C 24.800 0.300 . 338 37 30 LEU CD2 C 24.289 0.300 . 339 37 30 LEU N N 116.565 0.300 . 340 38 31 ARG H H 8.082 0.020 . 341 38 31 ARG HA H 4.104 0.020 . 342 38 31 ARG HB2 H 2.002 0.020 . 343 38 31 ARG HB3 H 1.943 0.020 . 344 38 31 ARG HG2 H 1.688 0.020 . 345 38 31 ARG HG3 H 1.661 0.020 . 346 38 31 ARG HD2 H 3.188 0.020 . 347 38 31 ARG HD3 H 3.116 0.020 . 348 38 31 ARG HE H 7.226 0.020 . 349 38 31 ARG C C 176.208 0.300 . 350 38 31 ARG CA C 58.100 0.300 . 351 38 31 ARG CB C 29.502 0.300 . 352 38 31 ARG CG C 27.348 0.300 . 353 38 31 ARG CD C 43.128 0.300 . 354 38 31 ARG N N 119.392 0.300 . 355 38 31 ARG NE N 84.642 0.300 . 356 39 32 LEU H H 8.446 0.020 . 357 39 32 LEU HA H 4.243 0.020 . 358 39 32 LEU HB2 H 1.818 0.020 . 359 39 32 LEU HB3 H 1.342 0.020 . 360 39 32 LEU HG H 1.789 0.020 . 361 39 32 LEU HD1 H 0.825 0.020 . 362 39 32 LEU HD2 H 0.757 0.020 . 363 39 32 LEU C C 175.702 0.300 . 364 39 32 LEU CA C 56.979 0.300 . 365 39 32 LEU CB C 41.893 0.300 . 366 39 32 LEU CG C 27.335 0.300 . 367 39 32 LEU CD1 C 25.143 0.300 . 368 39 32 LEU CD2 C 25.139 0.300 . 369 39 32 LEU N N 120.438 0.300 . 370 40 33 ALA H H 8.321 0.020 . 371 40 33 ALA HA H 3.975 0.020 . 372 40 33 ALA HB H 1.428 0.020 . 373 40 33 ALA C C 175.838 0.300 . 374 40 33 ALA CA C 54.710 0.300 . 375 40 33 ALA CB C 18.319 0.300 . 376 40 33 ALA N N 122.512 0.300 . 377 41 34 ALA H H 8.038 0.020 . 378 41 34 ALA HA H 4.024 0.020 . 379 41 34 ALA HB H 1.349 0.020 . 380 41 34 ALA C C 176.517 0.300 . 381 41 34 ALA CA C 54.486 0.300 . 382 41 34 ALA CB C 18.468 0.300 . 383 41 34 ALA N N 119.754 0.300 . 384 42 35 TYR H H 7.814 0.020 . 385 42 35 TYR HA H 4.326 0.020 . 386 42 35 TYR HB2 H 3.094 0.020 . 387 42 35 TYR HB3 H 3.018 0.020 . 388 42 35 TYR HD1 H 7.046 0.020 . 389 42 35 TYR HD2 H 7.046 0.020 . 390 42 35 TYR HE1 H 6.707 0.020 . 391 42 35 TYR HE2 H 6.707 0.020 . 392 42 35 TYR C C 174.633 0.300 . 393 42 35 TYR CA C 60.098 0.300 . 394 42 35 TYR CB C 38.936 0.300 . 395 42 35 TYR CD1 C 131.963 0.300 . 396 42 35 TYR CE1 C 116.643 0.300 . 397 42 35 TYR N N 118.272 0.300 . 398 43 36 ALA H H 8.172 0.020 . 399 43 36 ALA HA H 4.111 0.020 . 400 43 36 ALA HB H 1.412 0.020 . 401 43 36 ALA C C 175.241 0.300 . 402 43 36 ALA CA C 53.842 0.300 . 403 43 36 ALA CB C 18.427 0.300 . 404 43 36 ALA N N 122.908 0.300 . 405 44 37 ALA H H 7.953 0.020 . 406 44 37 ALA HA H 4.051 0.020 . 407 44 37 ALA HB H 1.393 0.020 . 408 44 37 ALA C C 175.092 0.300 . 409 44 37 ALA CA C 53.611 0.300 . 410 44 37 ALA CB C 18.689 0.300 . 411 44 37 ALA N N 119.906 0.300 . 412 45 38 ASN H H 7.847 0.020 . 413 45 38 ASN HA H 4.541 0.020 . 414 45 38 ASN HB2 H 2.798 0.020 . 415 45 38 ASN HB3 H 2.702 0.020 . 416 45 38 ASN HD21 H 6.773 0.020 . 417 45 38 ASN HD22 H 7.392 0.020 . 418 45 38 ASN CA C 54.506 0.300 . 419 45 38 ASN CB C 38.602 0.300 . 420 45 38 ASN N N 114.984 0.300 . 421 45 38 ASN ND2 N 113.566 0.300 . 422 46 39 ILE H H 7.790 0.020 . 423 46 39 ILE HA H 4.033 0.020 . 424 46 39 ILE HB H 1.864 0.020 . 425 46 39 ILE HG12 H 1.434 0.020 . 426 46 39 ILE HG13 H 1.137 0.020 . 427 46 39 ILE HG2 H 0.850 0.020 . 428 46 39 ILE HD1 H 0.748 0.020 . 429 46 39 ILE C C 173.344 0.300 . 430 46 39 ILE CA C 62.357 0.300 . 431 46 39 ILE CB C 38.657 0.300 . 432 46 39 ILE CG1 C 27.847 0.300 . 433 46 39 ILE CG2 C 17.895 0.300 . 434 46 39 ILE CD1 C 13.494 0.300 . 435 46 39 ILE N N 119.155 0.300 . 436 47 40 VAL H H 7.582 0.020 . 437 47 40 VAL HA H 4.133 0.020 . 438 47 40 VAL HB H 2.119 0.020 . 439 47 40 VAL HG1 H 0.875 0.020 . 440 47 40 VAL HG2 H 0.875 0.020 . 441 47 40 VAL C C 172.672 0.300 . 442 47 40 VAL CA C 62.149 0.300 . 443 47 40 VAL CB C 32.807 0.300 . 444 47 40 VAL CG1 C 21.897 0.300 . 445 47 40 VAL N N 117.526 0.300 . 446 48 41 ASN H H 8.053 0.020 . 447 48 41 ASN HA H 4.658 0.020 . 448 48 41 ASN HB2 H 2.851 0.020 . 449 48 41 ASN HB3 H 2.671 0.020 . 450 48 41 ASN HD21 H 7.401 0.020 . 451 48 41 ASN HD22 H 6.780 0.020 . 452 48 41 ASN CA C 53.478 0.300 . 453 48 41 ASN CB C 38.573 0.300 . 454 48 41 ASN N N 120.091 0.300 . 455 48 41 ASN ND2 N 113.787 0.300 . 456 49 42 VAL H H 7.685 0.020 . 457 49 42 VAL HA H 4.133 0.020 . 458 49 42 VAL HB H 2.062 0.020 . 459 49 42 VAL HG1 H 0.878 0.020 . 460 49 42 VAL HG2 H 0.859 0.020 . 461 49 42 VAL C C 172.595 0.300 . 462 49 42 VAL CA C 62.049 0.300 . 463 49 42 VAL CB C 33.271 0.300 . 464 49 42 VAL CG1 C 21.753 0.300 . 465 49 42 VAL CG2 C 20.172 0.300 . 466 49 42 VAL N N 118.854 0.300 . 467 50 43 SER H H 8.075 0.020 . 468 50 43 SER HA H 4.466 0.020 . 469 50 43 SER HB2 H 3.793 0.020 . 470 50 43 SER HB3 H 3.793 0.020 . 471 50 43 SER C C 171.430 0.300 . 472 50 43 SER CA C 58.128 0.300 . 473 50 43 SER CB C 63.916 0.300 . 474 50 43 SER N N 118.689 0.300 . 475 51 44 LEU H H 7.991 0.020 . 476 51 44 LEU HA H 4.305 0.020 . 477 51 44 LEU HB2 H 1.503 0.020 . 478 51 44 LEU HB3 H 1.503 0.020 . 479 51 44 LEU HG H 1.606 0.020 . 480 51 44 LEU HD1 H 0.855 0.020 . 481 51 44 LEU C C 174.110 0.300 . 482 51 44 LEU CA C 55.145 0.300 . 483 51 44 LEU CB C 42.674 0.300 . 484 51 44 LEU CG C 27.208 0.300 . 485 51 44 LEU CD1 C 25.620 0.300 . 486 51 44 LEU N N 123.536 0.300 . 487 52 45 VAL H H 7.536 0.020 . 488 52 45 VAL HA H 3.992 0.020 . 489 52 45 VAL HB H 2.018 0.020 . 490 52 45 VAL HG1 H 0.861 0.020 . 491 52 45 VAL HG2 H 0.855 0.020 . 492 52 45 VAL C C 172.476 0.300 . 493 52 45 VAL CA C 62.772 0.300 . 494 52 45 VAL CB C 33.066 0.300 . 495 52 45 VAL CG1 C 20.864 0.300 . 496 52 45 VAL CG2 C 21.467 0.300 . 497 52 45 VAL N N 119.649 0.300 . 498 53 46 LYS H H 8.038 0.020 . 499 53 46 LYS HA H 4.354 0.020 . 500 53 46 LYS HB2 H 1.868 0.020 . 501 53 46 LYS HB3 H 1.778 0.020 . 502 53 46 LYS HG2 H 1.501 0.020 . 503 53 46 LYS HG3 H 1.416 0.020 . 504 53 46 LYS HD2 H 1.692 0.020 . 505 53 46 LYS HD3 H 1.643 0.020 . 506 53 46 LYS HE2 H 2.970 0.020 . 507 53 46 LYS HE3 H 2.970 0.020 . 508 53 46 LYS CA C 56.567 0.300 . 509 53 46 LYS CB C 31.689 0.300 . 510 53 46 LYS CG C 25.097 0.300 . 511 53 46 LYS CD C 29.449 0.300 . 512 53 46 LYS CE C 42.104 0.300 . 513 53 46 LYS N N 122.004 0.300 . 514 54 47 PRO HA H 4.353 0.020 . 515 54 47 PRO HB2 H 2.190 0.020 . 516 54 47 PRO HB3 H 1.883 0.020 . 517 54 47 PRO HG2 H 2.050 0.020 . 518 54 47 PRO HG3 H 1.888 0.020 . 519 54 47 PRO HD2 H 3.810 0.020 . 520 54 47 PRO HD3 H 3.765 0.020 . 521 54 47 PRO CA C 65.103 0.300 . 522 54 47 PRO CB C 32.193 0.300 . 523 54 47 PRO CG C 27.772 0.300 . 524 54 47 PRO CD C 50.245 0.300 . 525 55 48 THR H H 7.722 0.020 . 526 55 48 THR HA H 3.910 0.020 . 527 55 48 THR HB H 4.121 0.020 . 528 55 48 THR HG2 H 1.172 0.020 . 529 55 48 THR C C 172.822 0.300 . 530 55 48 THR CA C 65.030 0.300 . 531 55 48 THR CB C 68.882 0.300 . 532 55 48 THR CG2 C 22.319 0.300 . 533 55 48 THR N N 111.485 0.300 . 534 56 49 VAL H H 7.597 0.020 . 535 56 49 VAL HA H 3.772 0.020 . 536 56 49 VAL HB H 2.113 0.020 . 537 56 49 VAL HG1 H 0.896 0.020 . 538 56 49 VAL HG2 H 0.946 0.020 . 539 56 49 VAL C C 174.904 0.300 . 540 56 49 VAL CA C 64.971 0.300 . 541 56 49 VAL CB C 31.989 0.300 . 542 56 49 VAL CG1 C 21.196 0.300 . 543 56 49 VAL CG2 C 21.773 0.300 . 544 56 49 VAL N N 121.165 0.300 . 545 57 50 TYR H H 7.964 0.020 . 546 57 50 TYR HA H 4.227 0.020 . 547 57 50 TYR HB2 H 3.024 0.020 . 548 57 50 TYR HB3 H 3.024 0.020 . 549 57 50 TYR HD1 H 6.995 0.020 . 550 57 50 TYR HD2 H 6.995 0.020 . 551 57 50 TYR HE1 H 6.708 0.020 . 552 57 50 TYR HE2 H 6.708 0.020 . 553 57 50 TYR C C 174.969 0.300 . 554 57 50 TYR CA C 60.755 0.300 . 555 57 50 TYR CB C 38.453 0.300 . 556 57 50 TYR CD2 C 132.020 0.300 . 557 57 50 TYR CE2 C 117.758 0.300 . 558 57 50 TYR N N 122.177 0.300 . 559 58 51 VAL H H 8.018 0.020 . 560 58 51 VAL HA H 3.529 0.020 . 561 58 51 VAL HB H 2.126 0.020 . 562 58 51 VAL HG1 H 1.068 0.020 . 563 58 51 VAL HG2 H 0.882 0.020 . 564 58 51 VAL C C 174.250 0.300 . 565 58 51 VAL CA C 66.223 0.300 . 566 58 51 VAL CB C 31.803 0.300 . 567 58 51 VAL CG1 C 22.739 0.300 . 568 58 51 VAL CG2 C 21.699 0.300 . 569 58 51 VAL N N 119.069 0.300 . 570 59 52 TYR H H 8.142 0.020 . 571 59 52 TYR HA H 4.115 0.020 . 572 59 52 TYR HB2 H 3.016 0.020 . 573 59 52 TYR HB3 H 3.016 0.020 . 574 59 52 TYR HD1 H 6.943 0.020 . 575 59 52 TYR HD2 H 6.943 0.020 . 576 59 52 TYR HE1 H 6.692 0.020 . 577 59 52 TYR HE2 H 6.692 0.020 . 578 59 52 TYR C C 173.899 0.300 . 579 59 52 TYR CA C 60.929 0.300 . 580 59 52 TYR CB C 38.602 0.300 . 581 59 52 TYR CD2 C 131.980 0.300 . 582 59 52 TYR CE2 C 117.244 0.300 . 583 59 52 TYR N N 120.360 0.300 . 584 60 53 SER H H 8.057 0.020 . 585 60 53 SER HA H 3.979 0.020 . 586 60 53 SER HB2 H 3.871 0.020 . 587 60 53 SER HB3 H 3.871 0.020 . 588 60 53 SER C C 172.887 0.300 . 589 60 53 SER CA C 60.987 0.300 . 590 60 53 SER CB C 63.267 0.300 . 591 60 53 SER N N 113.480 0.300 . 592 61 54 ARG H H 7.606 0.020 . 593 61 54 ARG HA H 4.103 0.020 . 594 61 54 ARG HB2 H 1.811 0.020 . 595 61 54 ARG HB3 H 1.722 0.020 . 596 61 54 ARG HG2 H 1.497 0.020 . 597 61 54 ARG HG3 H 1.451 0.020 . 598 61 54 ARG HD2 H 3.035 0.020 . 599 61 54 ARG HD3 H 2.963 0.020 . 600 61 54 ARG HE H 7.039 0.020 . 601 61 54 ARG C C 175.399 0.300 . 602 61 54 ARG CA C 57.427 0.300 . 603 61 54 ARG CB C 30.008 0.300 . 604 61 54 ARG CG C 27.275 0.300 . 605 61 54 ARG CD C 42.811 0.300 . 606 61 54 ARG N N 120.962 0.300 . 607 61 54 ARG NE N 84.354 0.300 . 608 62 55 VAL H H 7.848 0.020 . 609 62 55 VAL HA H 3.805 0.020 . 610 62 55 VAL HB H 2.068 0.020 . 611 62 55 VAL HG1 H 0.944 0.020 . 612 62 55 VAL HG2 H 0.882 0.020 . 613 62 55 VAL C C 174.155 0.300 . 614 62 55 VAL CA C 64.458 0.300 . 615 62 55 VAL CB C 31.969 0.300 . 616 62 55 VAL CG1 C 22.263 0.300 . 617 62 55 VAL CG2 C 21.552 0.300 . 618 62 55 VAL N N 117.852 0.300 . 619 63 56 LYS H H 7.759 0.020 . 620 63 56 LYS HA H 4.051 0.020 . 621 63 56 LYS HB2 H 1.572 0.020 . 622 63 56 LYS HB3 H 1.502 0.020 . 623 63 56 LYS HG2 H 1.150 0.020 . 624 63 56 LYS HG3 H 1.150 0.020 . 625 63 56 LYS HD2 H 1.457 0.020 . 626 63 56 LYS HD3 H 1.457 0.020 . 627 63 56 LYS HE2 H 2.868 0.020 . 628 63 56 LYS HE3 H 2.815 0.020 . 629 63 56 LYS C C 173.615 0.300 . 630 63 56 LYS CA C 56.727 0.300 . 631 63 56 LYS CB C 32.105 0.300 . 632 63 56 LYS CG C 24.482 0.300 . 633 63 56 LYS CD C 28.869 0.300 . 634 63 56 LYS CE C 42.115 0.300 . 635 63 56 LYS N N 119.254 0.300 . 636 64 57 ASN H H 7.615 0.020 . 637 64 57 ASN HA H 4.642 0.020 . 638 64 57 ASN HB2 H 2.863 0.020 . 639 64 57 ASN HB3 H 2.626 0.020 . 640 64 57 ASN HD21 H 6.751 0.020 . 641 64 57 ASN HD22 H 7.465 0.020 . 642 64 57 ASN C C 171.750 0.300 . 643 64 57 ASN CA C 53.313 0.300 . 644 64 57 ASN CB C 39.260 0.300 . 645 64 57 ASN N N 117.696 0.300 . 646 64 57 ASN ND2 N 113.802 0.300 . 647 65 58 LEU H H 7.492 0.020 . 648 65 58 LEU HA H 4.067 0.020 . 649 65 58 LEU HB2 H 1.626 0.020 . 650 65 58 LEU HB3 H 1.510 0.020 . 651 65 58 LEU HG H 1.655 0.020 . 652 65 58 LEU HD1 H 0.863 0.020 . 653 65 58 LEU HD2 H 0.808 0.020 . 654 65 58 LEU C C 178.928 0.300 . 655 65 58 LEU CA C 56.778 0.300 . 656 65 58 LEU CB C 42.873 0.300 . 657 65 58 LEU CG C 27.062 0.300 . 658 65 58 LEU CD1 C 25.454 0.300 . 659 65 58 LEU CD2 C 23.620 0.300 . 660 65 58 LEU N N 126.142 0.300 . stop_ save_