data_4421 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4421 _Entry.Title ; 13C,15N and 1H Assigned Chemical Shifts for PhoB DNA-binding Domain. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-09-26 _Entry.Accession_date 1999-10-01 _Entry.Last_release_date 2001-05-01 _Entry.Original_release_date 2001-05-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Hideyasu Okamura . . . 4421 2 Shingo Hanaoka . . . 4421 3 Aritaka Nagadoi . . . 4421 4 Kozo Makino . . . 4421 5 Yoshihumi Nishimura . . . 4421 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4421 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 316 4421 '15N chemical shifts' 103 4421 '1H chemical shifts' 733 4421 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2001-05-01 1999-09-26 original author . 4421 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4421 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title '13C, 15N and 1H Assigned Chemical Shifts for PhoB DNA-binding Domain.' _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hideyasu Okamura . . . 4421 1 2 Shingo Hanaoka . . . 4421 1 3 Aritaka Nagdoi . . . 4421 1 4 Kozo Makino . . . 4421 1 5 Yoshihumi Nishimura . . . 4421 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PhoB_DNA-binding_domain _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PhoB_DNA-binding_domain _Assembly.Entry_ID 4421 _Assembly.ID 1 _Assembly.Name 'PhoB DNA-binding domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4421 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'PhoB DNA-binding domain' 1 $PhoB_DNA-binding_domain . . . native . . . . . 4421 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID PhoB abbreviation 4421 1 'PhoB DNA-binding domain' system 4421 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PhoB_DNA-binding_domain _Entity.Sf_category entity _Entity.Sf_framecode PhoB_DNA-binding_domain _Entity.Entry_ID 4421 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'PHOSPHATE REGULON TRANSCRIPTIONAL REGULATORY PROTEIN PHOB' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAVEEVIEMQGLSLDPTSHR VMAGEEPLEMGPTEFKLLHF FMTHPERVYSREQLLNHVWG TNVYVEDRTVDVHIRRLRKA LEPGGHDRMVQTVRGTGYRF STRF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1GXP . "Phob Effector Domain In Complex With Pho Box Dna." . . . . . 100.00 106 100.00 100.00 5.64e-69 . . . . 4421 1 2 no PDB 1GXQ . "Crystal Structure Of The Phob Effector Domain" . . . . . 100.00 106 100.00 100.00 5.64e-69 . . . . 4421 1 3 no PDB 1QQI . "Solution Structure Of The Dna-Binding And Transactivation Domain Of Phob From Escherichia Coli" . . . . . 100.00 104 100.00 100.00 5.85e-69 . . . . 4421 1 4 no PDB 2Z33 . "Solution Structure Of The Dna Complex Of Phob Dna- BindingTRANSACTIVATION DOMAIN" . . . . . 100.00 104 100.00 100.00 5.85e-69 . . . . 4421 1 5 no PDB 3T72 . "Phob(E)-Sigma70(4)-(Rnap-Betha-Flap-Tip-Helix)-Dna Transcription Activation Sub-Complex" . . . . . 98.08 102 100.00 100.00 2.73e-67 . . . . 4421 1 6 no DBJ BAB33872 . "positive response regulator for pho regulon PhoB [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 229 100.00 100.00 7.50e-68 . . . . 4421 1 7 no DBJ BAE76179 . "DNA-binding response regulator in two-component regulatory system with PhoR (or CreC) [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 229 100.00 100.00 7.50e-68 . . . . 4421 1 8 no DBJ BAG75943 . "two-component response regulator [Escherichia coli SE11]" . . . . . 100.00 229 100.00 100.00 7.50e-68 . . . . 4421 1 9 no DBJ BAI23770 . "DNA-binding response regulator PhoB [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 229 100.00 100.00 7.50e-68 . . . . 4421 1 10 no DBJ BAI29241 . "DNA-binding response regulator PhoB [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 229 100.00 100.00 7.50e-68 . . . . 4421 1 11 no EMBL CAA27659 . "unnamed protein product [Escherichia coli]" . . . . . 100.00 229 100.00 100.00 7.50e-68 . . . . 4421 1 12 no EMBL CAA56927 . "phoB [Shigella flexneri]" . . . . . 100.00 229 98.08 99.04 2.61e-66 . . . . 4421 1 13 no EMBL CAP74933 . "Phosphate regulon transcriptional regulatory protein [Escherichia coli LF82]" . . . . . 100.00 229 100.00 100.00 7.50e-68 . . . . 4421 1 14 no EMBL CAQ30868 . "PhoB transcriptional dual regulator [Escherichia coli BL21(DE3)]" . . . . . 100.00 229 100.00 100.00 7.50e-68 . . . . 4421 1 15 no EMBL CAQ97270 . "DNA-binding response regulator in two-component regulatory system with PhoR (or CreC) [Escherichia coli IAI1]" . . . . . 100.00 229 100.00 100.00 7.50e-68 . . . . 4421 1 16 no GB AAA26535 . "phosphate regulatory protein phoB [Shigella dysenteriae]" . . . . . 100.00 229 99.04 99.04 4.04e-67 . . . . 4421 1 17 no GB AAB18123 . "phosphate regulon transcriptional regulatory protein phoB [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 229 100.00 100.00 7.50e-68 . . . . 4421 1 18 no GB AAC73502 . "response regulator in two-component regulatory system with PhoR [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 229 100.00 100.00 7.50e-68 . . . . 4421 1 19 no GB AAG54745 . "positive response regulator for pho regulon, sensor is PhoR (or CreC) [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 229 100.00 100.00 7.50e-68 . . . . 4421 1 20 no GB AAL09901 . "PhoB [CRIM plasmid pAH150]" . . . . . 100.00 229 100.00 100.00 7.50e-68 . . . . 4421 1 21 no REF NP_308476 . "transcriptional regulator PhoB [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 229 100.00 100.00 7.50e-68 . . . . 4421 1 22 no REF NP_414933 . "response regulator in two-component regulatory system with PhoR [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 229 100.00 100.00 7.50e-68 . . . . 4421 1 23 no REF NP_706287 . "transcriptional regulator PhoB [Shigella flexneri 2a str. 301]" . . . . . 100.00 229 98.08 100.00 1.10e-66 . . . . 4421 1 24 no REF WP_000113916 . "DNA-binding response regulator [Shigella sonnei]" . . . . . 100.00 229 100.00 100.00 7.26e-68 . . . . 4421 1 25 no REF WP_000113917 . "MULTISPECIES: DNA-binding response regulator [Escherichia]" . . . . . 100.00 229 100.00 100.00 6.95e-68 . . . . 4421 1 26 no SP P0AFJ5 . "RecName: Full=Phosphate regulon transcriptional regulatory protein PhoB" . . . . . 100.00 229 100.00 100.00 7.50e-68 . . . . 4421 1 27 no SP P0AFJ6 . "RecName: Full=Phosphate regulon transcriptional regulatory protein PhoB" . . . . . 100.00 229 100.00 100.00 7.50e-68 . . . . 4421 1 28 no SP P45606 . "RecName: Full=Phosphate regulon transcriptional regulatory protein PhoB" . . . . . 100.00 229 99.04 99.04 4.04e-67 . . . . 4421 1 29 no SP P45607 . "RecName: Full=Phosphate regulon transcriptional regulatory protein PhoB" . . . . . 100.00 229 98.08 100.00 1.10e-66 . . . . 4421 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID PhoB abbreviation 4421 1 'PHOSPHATE REGULON TRANSCRIPTIONAL REGULATORY PROTEIN PHOB' common 4421 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 126 MET . 4421 1 2 127 ALA . 4421 1 3 128 VAL . 4421 1 4 129 GLU . 4421 1 5 130 GLU . 4421 1 6 131 VAL . 4421 1 7 132 ILE . 4421 1 8 133 GLU . 4421 1 9 134 MET . 4421 1 10 135 GLN . 4421 1 11 136 GLY . 4421 1 12 137 LEU . 4421 1 13 138 SER . 4421 1 14 139 LEU . 4421 1 15 140 ASP . 4421 1 16 141 PRO . 4421 1 17 142 THR . 4421 1 18 143 SER . 4421 1 19 144 HIS . 4421 1 20 145 ARG . 4421 1 21 146 VAL . 4421 1 22 147 MET . 4421 1 23 148 ALA . 4421 1 24 149 GLY . 4421 1 25 150 GLU . 4421 1 26 151 GLU . 4421 1 27 152 PRO . 4421 1 28 153 LEU . 4421 1 29 154 GLU . 4421 1 30 155 MET . 4421 1 31 156 GLY . 4421 1 32 157 PRO . 4421 1 33 158 THR . 4421 1 34 159 GLU . 4421 1 35 160 PHE . 4421 1 36 161 LYS . 4421 1 37 162 LEU . 4421 1 38 163 LEU . 4421 1 39 164 HIS . 4421 1 40 165 PHE . 4421 1 41 166 PHE . 4421 1 42 167 MET . 4421 1 43 168 THR . 4421 1 44 169 HIS . 4421 1 45 170 PRO . 4421 1 46 171 GLU . 4421 1 47 172 ARG . 4421 1 48 173 VAL . 4421 1 49 174 TYR . 4421 1 50 175 SER . 4421 1 51 176 ARG . 4421 1 52 177 GLU . 4421 1 53 178 GLN . 4421 1 54 179 LEU . 4421 1 55 180 LEU . 4421 1 56 181 ASN . 4421 1 57 182 HIS . 4421 1 58 183 VAL . 4421 1 59 184 TRP . 4421 1 60 185 GLY . 4421 1 61 186 THR . 4421 1 62 187 ASN . 4421 1 63 188 VAL . 4421 1 64 189 TYR . 4421 1 65 190 VAL . 4421 1 66 191 GLU . 4421 1 67 192 ASP . 4421 1 68 193 ARG . 4421 1 69 194 THR . 4421 1 70 195 VAL . 4421 1 71 196 ASP . 4421 1 72 197 VAL . 4421 1 73 198 HIS . 4421 1 74 199 ILE . 4421 1 75 200 ARG . 4421 1 76 201 ARG . 4421 1 77 202 LEU . 4421 1 78 203 ARG . 4421 1 79 204 LYS . 4421 1 80 205 ALA . 4421 1 81 206 LEU . 4421 1 82 207 GLU . 4421 1 83 208 PRO . 4421 1 84 209 GLY . 4421 1 85 210 GLY . 4421 1 86 211 HIS . 4421 1 87 212 ASP . 4421 1 88 213 ARG . 4421 1 89 214 MET . 4421 1 90 215 VAL . 4421 1 91 216 GLN . 4421 1 92 217 THR . 4421 1 93 218 VAL . 4421 1 94 219 ARG . 4421 1 95 220 GLY . 4421 1 96 221 THR . 4421 1 97 222 GLY . 4421 1 98 223 TYR . 4421 1 99 224 ARG . 4421 1 100 225 PHE . 4421 1 101 226 SER . 4421 1 102 227 THR . 4421 1 103 228 ARG . 4421 1 104 229 PHE . 4421 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 4421 1 . ALA 2 2 4421 1 . VAL 3 3 4421 1 . GLU 4 4 4421 1 . GLU 5 5 4421 1 . VAL 6 6 4421 1 . ILE 7 7 4421 1 . GLU 8 8 4421 1 . MET 9 9 4421 1 . GLN 10 10 4421 1 . GLY 11 11 4421 1 . LEU 12 12 4421 1 . SER 13 13 4421 1 . LEU 14 14 4421 1 . ASP 15 15 4421 1 . PRO 16 16 4421 1 . THR 17 17 4421 1 . SER 18 18 4421 1 . HIS 19 19 4421 1 . ARG 20 20 4421 1 . VAL 21 21 4421 1 . MET 22 22 4421 1 . ALA 23 23 4421 1 . GLY 24 24 4421 1 . GLU 25 25 4421 1 . GLU 26 26 4421 1 . PRO 27 27 4421 1 . LEU 28 28 4421 1 . GLU 29 29 4421 1 . MET 30 30 4421 1 . GLY 31 31 4421 1 . PRO 32 32 4421 1 . THR 33 33 4421 1 . GLU 34 34 4421 1 . PHE 35 35 4421 1 . LYS 36 36 4421 1 . LEU 37 37 4421 1 . LEU 38 38 4421 1 . HIS 39 39 4421 1 . PHE 40 40 4421 1 . PHE 41 41 4421 1 . MET 42 42 4421 1 . THR 43 43 4421 1 . HIS 44 44 4421 1 . PRO 45 45 4421 1 . GLU 46 46 4421 1 . ARG 47 47 4421 1 . VAL 48 48 4421 1 . TYR 49 49 4421 1 . SER 50 50 4421 1 . ARG 51 51 4421 1 . GLU 52 52 4421 1 . GLN 53 53 4421 1 . LEU 54 54 4421 1 . LEU 55 55 4421 1 . ASN 56 56 4421 1 . HIS 57 57 4421 1 . VAL 58 58 4421 1 . TRP 59 59 4421 1 . GLY 60 60 4421 1 . THR 61 61 4421 1 . ASN 62 62 4421 1 . VAL 63 63 4421 1 . TYR 64 64 4421 1 . VAL 65 65 4421 1 . GLU 66 66 4421 1 . ASP 67 67 4421 1 . ARG 68 68 4421 1 . THR 69 69 4421 1 . VAL 70 70 4421 1 . ASP 71 71 4421 1 . VAL 72 72 4421 1 . HIS 73 73 4421 1 . ILE 74 74 4421 1 . ARG 75 75 4421 1 . ARG 76 76 4421 1 . LEU 77 77 4421 1 . ARG 78 78 4421 1 . LYS 79 79 4421 1 . ALA 80 80 4421 1 . LEU 81 81 4421 1 . GLU 82 82 4421 1 . PRO 83 83 4421 1 . GLY 84 84 4421 1 . GLY 85 85 4421 1 . HIS 86 86 4421 1 . ASP 87 87 4421 1 . ARG 88 88 4421 1 . MET 89 89 4421 1 . VAL 90 90 4421 1 . GLN 91 91 4421 1 . THR 92 92 4421 1 . VAL 93 93 4421 1 . ARG 94 94 4421 1 . GLY 95 95 4421 1 . THR 96 96 4421 1 . GLY 97 97 4421 1 . TYR 98 98 4421 1 . ARG 99 99 4421 1 . PHE 100 100 4421 1 . SER 101 101 4421 1 . THR 102 102 4421 1 . ARG 103 103 4421 1 . PHE 104 104 4421 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4421 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PhoB_DNA-binding_domain . 562 . . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 4421 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 4421 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PhoB_DNA-binding_domain . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4421 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4421 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PHOSPHATE REGULON TRANSCRIPTIONAL REGULATORY PROTEIN PHOB' '{U-95% 13C; U-90% 15N]' . . 1 $PhoB_DNA-binding_domain . . . 1.0 2.0 mM . . . . 4421 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 4421 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 0.1 na 4421 1 temperature 300 1 K 4421 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 4421 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 4421 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 4421 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4421 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4421 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4421 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4421 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4421 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_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 4421 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 4421 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA CA C 13 50.300 0.1 . 1 . . . . . . . . 4421 1 2 . 1 1 2 2 ALA HA H 1 4.130 0.01 . 1 . . . . . . . . 4421 1 3 . 1 1 2 2 ALA CB C 13 18.200 0.1 . 1 . . . . . . . . 4421 1 4 . 1 1 2 2 ALA HB1 H 1 1.580 0.01 . 1 . . . . . . . . 4421 1 5 . 1 1 2 2 ALA HB2 H 1 1.580 0.01 . 1 . . . . . . . . 4421 1 6 . 1 1 2 2 ALA HB3 H 1 1.580 0.01 . 1 . . . . . . . . 4421 1 7 . 1 1 3 3 VAL CA C 13 61.600 0.1 . 1 . . . . . . . . 4421 1 8 . 1 1 3 3 VAL HA H 1 4.180 0.01 . 1 . . . . . . . . 4421 1 9 . 1 1 3 3 VAL CB C 13 31.200 0.1 . 1 . . . . . . . . 4421 1 10 . 1 1 3 3 VAL HB H 1 2.150 0.01 . 1 . . . . . . . . 4421 1 11 . 1 1 3 3 VAL CG1 C 13 19.600 0.1 . 1 . . . . . . . . 4421 1 12 . 1 1 3 3 VAL HG11 H 1 1.000 0.01 . 1 . . . . . . . . 4421 1 13 . 1 1 3 3 VAL HG12 H 1 1.000 0.01 . 1 . . . . . . . . 4421 1 14 . 1 1 3 3 VAL HG13 H 1 1.000 0.01 . 1 . . . . . . . . 4421 1 15 . 1 1 3 3 VAL CG2 C 13 19.600 0.1 . 1 . . . . . . . . 4421 1 16 . 1 1 3 3 VAL HG21 H 1 1.000 0.01 . 1 . . . . . . . . 4421 1 17 . 1 1 3 3 VAL HG22 H 1 1.000 0.01 . 1 . . . . . . . . 4421 1 18 . 1 1 3 3 VAL HG23 H 1 1.000 0.01 . 1 . . . . . . . . 4421 1 19 . 1 1 4 4 GLU N N 15 124.300 0.1 . 1 . . . . . . . . 4421 1 20 . 1 1 4 4 GLU H H 1 8.630 0.01 . 1 . . . . . . . . 4421 1 21 . 1 1 4 4 GLU CA C 13 55.300 0.1 . 1 . . . . . . . . 4421 1 22 . 1 1 4 4 GLU HA H 1 4.390 0.01 . 1 . . . . . . . . 4421 1 23 . 1 1 4 4 GLU CB C 13 29.000 0.1 . 1 . . . . . . . . 4421 1 24 . 1 1 4 4 GLU HB3 H 1 2.080 0.01 . 2 . . . . . . . . 4421 1 25 . 1 1 4 4 GLU HB2 H 1 1.950 0.01 . 2 . . . . . . . . 4421 1 26 . 1 1 4 4 GLU HG2 H 1 2.320 0.01 . 1 . . . . . . . . 4421 1 27 . 1 1 4 4 GLU HG3 H 1 2.320 0.01 . 1 . . . . . . . . 4421 1 28 . 1 1 5 5 GLU N N 15 121.300 0.1 . 1 . . . . . . . . 4421 1 29 . 1 1 5 5 GLU H H 1 8.280 0.01 . 1 . . . . . . . . 4421 1 30 . 1 1 5 5 GLU CA C 13 54.900 0.1 . 1 . . . . . . . . 4421 1 31 . 1 1 5 5 GLU HA H 1 4.380 0.01 . 1 . . . . . . . . 4421 1 32 . 1 1 5 5 GLU CB C 13 29.900 0.1 . 1 . . . . . . . . 4421 1 33 . 1 1 5 5 GLU HB3 H 1 2.140 0.01 . 2 . . . . . . . . 4421 1 34 . 1 1 5 5 GLU HB2 H 1 1.970 0.01 . 2 . . . . . . . . 4421 1 35 . 1 1 5 5 GLU HG2 H 1 2.320 0.01 . 1 . . . . . . . . 4421 1 36 . 1 1 5 5 GLU HG3 H 1 2.320 0.01 . 1 . . . . . . . . 4421 1 37 . 1 1 6 6 VAL N N 15 119.400 0.1 . 1 . . . . . . . . 4421 1 38 . 1 1 6 6 VAL H H 1 7.980 0.01 . 1 . . . . . . . . 4421 1 39 . 1 1 6 6 VAL CA C 13 61.900 0.1 . 1 . . . . . . . . 4421 1 40 . 1 1 6 6 VAL HA H 1 4.320 0.01 . 1 . . . . . . . . 4421 1 41 . 1 1 6 6 VAL CB C 13 31.200 0.1 . 1 . . . . . . . . 4421 1 42 . 1 1 6 6 VAL HB H 1 2.020 0.01 . 1 . . . . . . . . 4421 1 43 . 1 1 6 6 VAL CG1 C 13 19.800 0.1 . 2 . . . . . . . . 4421 1 44 . 1 1 6 6 VAL HG11 H 1 0.860 0.01 . 2 . . . . . . . . 4421 1 45 . 1 1 6 6 VAL HG12 H 1 0.860 0.01 . 2 . . . . . . . . 4421 1 46 . 1 1 6 6 VAL HG13 H 1 0.860 0.01 . 2 . . . . . . . . 4421 1 47 . 1 1 6 6 VAL CG2 C 13 21.500 0.1 . 2 . . . . . . . . 4421 1 48 . 1 1 6 6 VAL HG21 H 1 1.020 0.01 . 2 . . . . . . . . 4421 1 49 . 1 1 6 6 VAL HG22 H 1 1.020 0.01 . 2 . . . . . . . . 4421 1 50 . 1 1 6 6 VAL HG23 H 1 1.020 0.01 . 2 . . . . . . . . 4421 1 51 . 1 1 7 7 ILE N N 15 128.100 0.1 . 1 . . . . . . . . 4421 1 52 . 1 1 7 7 ILE H H 1 8.740 0.01 . 1 . . . . . . . . 4421 1 53 . 1 1 7 7 ILE CA C 13 59.400 0.1 . 1 . . . . . . . . 4421 1 54 . 1 1 7 7 ILE HA H 1 4.310 0.01 . 1 . . . . . . . . 4421 1 55 . 1 1 7 7 ILE CB C 13 38.800 0.1 . 1 . . . . . . . . 4421 1 56 . 1 1 7 7 ILE HB H 1 1.820 0.01 . 1 . . . . . . . . 4421 1 57 . 1 1 7 7 ILE CG1 C 13 26.100 0.1 . 2 . . . . . . . . 4421 1 58 . 1 1 7 7 ILE HG12 H 1 1.690 0.01 . 1 . . . . . . . . 4421 1 59 . 1 1 7 7 ILE HG13 H 1 1.120 0.01 . 1 . . . . . . . . 4421 1 60 . 1 1 7 7 ILE CG2 C 13 17.200 0.1 . 2 . . . . . . . . 4421 1 61 . 1 1 7 7 ILE HG21 H 1 0.940 0.01 . 1 . . . . . . . . 4421 1 62 . 1 1 7 7 ILE HG22 H 1 0.940 0.01 . 1 . . . . . . . . 4421 1 63 . 1 1 7 7 ILE HG23 H 1 0.940 0.01 . 1 . . . . . . . . 4421 1 64 . 1 1 7 7 ILE CD1 C 13 13.400 0.1 . 1 . . . . . . . . 4421 1 65 . 1 1 7 7 ILE HD11 H 1 0.880 0.01 . 1 . . . . . . . . 4421 1 66 . 1 1 7 7 ILE HD12 H 1 0.880 0.01 . 1 . . . . . . . . 4421 1 67 . 1 1 7 7 ILE HD13 H 1 0.880 0.01 . 1 . . . . . . . . 4421 1 68 . 1 1 8 8 GLU N N 15 126.500 0.1 . 1 . . . . . . . . 4421 1 69 . 1 1 8 8 GLU H H 1 8.570 0.01 . 1 . . . . . . . . 4421 1 70 . 1 1 8 8 GLU CA C 13 53.400 0.1 . 1 . . . . . . . . 4421 1 71 . 1 1 8 8 GLU HA H 1 5.480 0.01 . 1 . . . . . . . . 4421 1 72 . 1 1 8 8 GLU CB C 13 31.100 0.1 . 1 . . . . . . . . 4421 1 73 . 1 1 8 8 GLU HB3 H 1 1.980 0.01 . 2 . . . . . . . . 4421 1 74 . 1 1 8 8 GLU HB2 H 1 1.810 0.01 . 2 . . . . . . . . 4421 1 75 . 1 1 8 8 GLU CG C 13 34.900 0.1 . 1 . . . . . . . . 4421 1 76 . 1 1 8 8 GLU HG2 H 1 2.170 0.01 . 2 . . . . . . . . 4421 1 77 . 1 1 8 8 GLU HG3 H 1 1.960 0.01 . 2 . . . . . . . . 4421 1 78 . 1 1 9 9 MET N N 15 122.700 0.1 . 1 . . . . . . . . 4421 1 79 . 1 1 9 9 MET H H 1 8.960 0.01 . 1 . . . . . . . . 4421 1 80 . 1 1 9 9 MET CA C 13 54.400 0.1 . 1 . . . . . . . . 4421 1 81 . 1 1 9 9 MET HA H 1 4.640 0.01 . 1 . . . . . . . . 4421 1 82 . 1 1 9 9 MET CB C 13 35.100 0.1 . 1 . . . . . . . . 4421 1 83 . 1 1 9 9 MET HB3 H 1 2.200 0.01 . 2 . . . . . . . . 4421 1 84 . 1 1 9 9 MET HB2 H 1 1.950 0.01 . 2 . . . . . . . . 4421 1 85 . 1 1 9 9 MET CG C 13 30.800 0.1 . 1 . . . . . . . . 4421 1 86 . 1 1 9 9 MET HG2 H 1 2.610 0.01 . 2 . . . . . . . . 4421 1 87 . 1 1 9 9 MET HG3 H 1 2.530 0.01 . 2 . . . . . . . . 4421 1 88 . 1 1 9 9 MET CE C 13 16.500 0.1 . 1 . . . . . . . . 4421 1 89 . 1 1 9 9 MET HE1 H 1 2.250 0.01 . 1 . . . . . . . . 4421 1 90 . 1 1 9 9 MET HE2 H 1 2.250 0.01 . 1 . . . . . . . . 4421 1 91 . 1 1 9 9 MET HE3 H 1 2.250 0.01 . 1 . . . . . . . . 4421 1 92 . 1 1 10 10 GLN N N 15 120.900 0.1 . 1 . . . . . . . . 4421 1 93 . 1 1 10 10 GLN H H 1 9.250 0.01 . 1 . . . . . . . . 4421 1 94 . 1 1 10 10 GLN CA C 13 55.000 0.1 . 1 . . . . . . . . 4421 1 95 . 1 1 10 10 GLN HA H 1 4.050 0.01 . 1 . . . . . . . . 4421 1 96 . 1 1 10 10 GLN CB C 13 26.100 0.1 . 1 . . . . . . . . 4421 1 97 . 1 1 10 10 GLN HB3 H 1 2.140 0.01 . 1 . . . . . . . . 4421 1 98 . 1 1 10 10 GLN HB2 H 1 2.640 0.01 . 1 . . . . . . . . 4421 1 99 . 1 1 10 10 GLN CG C 13 32.800 0.1 . 1 . . . . . . . . 4421 1 100 . 1 1 10 10 GLN HG2 H 1 2.530 0.01 . 2 . . . . . . . . 4421 1 101 . 1 1 10 10 GLN HG3 H 1 2.500 0.01 . 2 . . . . . . . . 4421 1 102 . 1 1 10 10 GLN NE2 N 15 111.600 0.1 . 1 . . . . . . . . 4421 1 103 . 1 1 10 10 GLN HE21 H 1 7.620 0.01 . 2 . . . . . . . . 4421 1 104 . 1 1 10 10 GLN HE22 H 1 6.880 0.01 . 2 . . . . . . . . 4421 1 105 . 1 1 11 11 GLY N N 15 107.100 0.1 . 1 . . . . . . . . 4421 1 106 . 1 1 11 11 GLY H H 1 8.970 0.01 . 1 . . . . . . . . 4421 1 107 . 1 1 11 11 GLY CA C 13 44.300 0.1 . 1 . . . . . . . . 4421 1 108 . 1 1 11 11 GLY HA2 H 1 4.530 0.01 . 2 . . . . . . . . 4421 1 109 . 1 1 11 11 GLY HA3 H 1 3.740 0.01 . 2 . . . . . . . . 4421 1 110 . 1 1 12 12 LEU N N 15 126.000 0.1 . 1 . . . . . . . . 4421 1 111 . 1 1 12 12 LEU H H 1 8.080 0.01 . 1 . . . . . . . . 4421 1 112 . 1 1 12 12 LEU CA C 13 52.200 0.1 . 1 . . . . . . . . 4421 1 113 . 1 1 12 12 LEU HA H 1 4.950 0.01 . 1 . . . . . . . . 4421 1 114 . 1 1 12 12 LEU CB C 13 42.000 0.1 . 1 . . . . . . . . 4421 1 115 . 1 1 12 12 LEU HB3 H 1 1.900 0.01 . 1 . . . . . . . . 4421 1 116 . 1 1 12 12 LEU HB2 H 1 0.410 0.01 . 1 . . . . . . . . 4421 1 117 . 1 1 12 12 LEU CG C 13 25.400 0.1 . 1 . . . . . . . . 4421 1 118 . 1 1 12 12 LEU HG H 1 1.160 0.01 . 1 . . . . . . . . 4421 1 119 . 1 1 12 12 LEU CD1 C 13 22.500 0.1 . 1 . . . . . . . . 4421 1 120 . 1 1 12 12 LEU HD11 H 1 0.650 0.01 . 2 . . . . . . . . 4421 1 121 . 1 1 12 12 LEU HD12 H 1 0.650 0.01 . 2 . . . . . . . . 4421 1 122 . 1 1 12 12 LEU HD13 H 1 0.650 0.01 . 2 . . . . . . . . 4421 1 123 . 1 1 12 12 LEU CD2 C 13 25.800 0.1 . 1 . . . . . . . . 4421 1 124 . 1 1 12 12 LEU HD21 H 1 0.850 0.01 . 2 . . . . . . . . 4421 1 125 . 1 1 12 12 LEU HD22 H 1 0.850 0.01 . 2 . . . . . . . . 4421 1 126 . 1 1 12 12 LEU HD23 H 1 0.850 0.01 . 2 . . . . . . . . 4421 1 127 . 1 1 13 13 SER N N 15 119.800 0.1 . 1 . . . . . . . . 4421 1 128 . 1 1 13 13 SER H H 1 9.320 0.01 . 1 . . . . . . . . 4421 1 129 . 1 1 13 13 SER CA C 13 54.600 0.1 . 1 . . . . . . . . 4421 1 130 . 1 1 13 13 SER HA H 1 5.590 0.01 . 1 . . . . . . . . 4421 1 131 . 1 1 13 13 SER CB C 13 64.700 0.1 . 1 . . . . . . . . 4421 1 132 . 1 1 13 13 SER HB3 H 1 3.630 0.01 . 1 . . . . . . . . 4421 1 133 . 1 1 13 13 SER HB2 H 1 3.630 0.01 . 1 . . . . . . . . 4421 1 134 . 1 1 14 14 LEU N N 15 126.300 0.1 . 1 . . . . . . . . 4421 1 135 . 1 1 14 14 LEU H H 1 9.200 0.01 . 1 . . . . . . . . 4421 1 136 . 1 1 14 14 LEU CA C 13 54.000 0.1 . 1 . . . . . . . . 4421 1 137 . 1 1 14 14 LEU HA H 1 4.870 0.01 . 1 . . . . . . . . 4421 1 138 . 1 1 14 14 LEU CB C 13 44.800 0.1 . 1 . . . . . . . . 4421 1 139 . 1 1 14 14 LEU HB3 H 1 1.580 0.01 . 1 . . . . . . . . 4421 1 140 . 1 1 14 14 LEU HB2 H 1 1.420 0.01 . 1 . . . . . . . . 4421 1 141 . 1 1 14 14 LEU CG C 13 26.300 0.1 . 1 . . . . . . . . 4421 1 142 . 1 1 14 14 LEU HG H 1 1.270 0.01 . 1 . . . . . . . . 4421 1 143 . 1 1 14 14 LEU CD1 C 13 25.100 0.1 . 1 . . . . . . . . 4421 1 144 . 1 1 14 14 LEU HD11 H 1 0.240 0.01 . 2 . . . . . . . . 4421 1 145 . 1 1 14 14 LEU HD12 H 1 0.240 0.01 . 2 . . . . . . . . 4421 1 146 . 1 1 14 14 LEU HD13 H 1 0.240 0.01 . 2 . . . . . . . . 4421 1 147 . 1 1 14 14 LEU CD2 C 13 23.600 0.1 . 1 . . . . . . . . 4421 1 148 . 1 1 14 14 LEU HD21 H 1 0.380 0.01 . 2 . . . . . . . . 4421 1 149 . 1 1 14 14 LEU HD22 H 1 0.380 0.01 . 2 . . . . . . . . 4421 1 150 . 1 1 14 14 LEU HD23 H 1 0.380 0.01 . 2 . . . . . . . . 4421 1 151 . 1 1 15 15 ASP N N 15 126.100 0.1 . 1 . . . . . . . . 4421 1 152 . 1 1 15 15 ASP H H 1 8.730 0.01 . 1 . . . . . . . . 4421 1 153 . 1 1 15 15 ASP CA C 13 48.500 0.1 . 1 . . . . . . . . 4421 1 154 . 1 1 15 15 ASP HA H 1 5.340 0.01 . 1 . . . . . . . . 4421 1 155 . 1 1 15 15 ASP CB C 13 41.600 0.1 . 1 . . . . . . . . 4421 1 156 . 1 1 15 15 ASP HB3 H 1 3.220 0.01 . 1 . . . . . . . . 4421 1 157 . 1 1 15 15 ASP HB2 H 1 2.560 0.01 . 1 . . . . . . . . 4421 1 158 . 1 1 16 16 PRO CA C 13 63.000 0.1 . 1 . . . . . . . . 4421 1 159 . 1 1 16 16 PRO HA H 1 4.120 0.01 . 1 . . . . . . . . 4421 1 160 . 1 1 16 16 PRO CB C 13 31.200 0.1 . 1 . . . . . . . . 4421 1 161 . 1 1 16 16 PRO HB3 H 1 2.020 0.01 . 1 . . . . . . . . 4421 1 162 . 1 1 16 16 PRO HB2 H 1 2.020 0.01 . 1 . . . . . . . . 4421 1 163 . 1 1 16 16 PRO CG C 13 25.700 0.1 . 1 . . . . . . . . 4421 1 164 . 1 1 16 16 PRO HG2 H 1 2.060 0.01 . 2 . . . . . . . . 4421 1 165 . 1 1 16 16 PRO HG3 H 1 1.780 0.01 . 2 . . . . . . . . 4421 1 166 . 1 1 16 16 PRO CD C 13 50.100 0.1 . 1 . . . . . . . . 4421 1 167 . 1 1 16 16 PRO HD2 H 1 4.180 0.01 . 2 . . . . . . . . 4421 1 168 . 1 1 16 16 PRO HD3 H 1 3.900 0.01 . 2 . . . . . . . . 4421 1 169 . 1 1 17 17 THR N N 15 113.500 0.1 . 1 . . . . . . . . 4421 1 170 . 1 1 17 17 THR H H 1 8.330 0.01 . 1 . . . . . . . . 4421 1 171 . 1 1 17 17 THR CA C 13 63.800 0.1 . 1 . . . . . . . . 4421 1 172 . 1 1 17 17 THR HA H 1 4.190 0.01 . 1 . . . . . . . . 4421 1 173 . 1 1 17 17 THR CB C 13 67.000 0.1 . 1 . . . . . . . . 4421 1 174 . 1 1 17 17 THR HB H 1 4.280 0.01 . 1 . . . . . . . . 4421 1 175 . 1 1 17 17 THR CG2 C 13 20.600 0.1 . 1 . . . . . . . . 4421 1 176 . 1 1 17 17 THR HG21 H 1 1.260 0.01 . 1 . . . . . . . . 4421 1 177 . 1 1 17 17 THR HG22 H 1 1.260 0.01 . 1 . . . . . . . . 4421 1 178 . 1 1 17 17 THR HG23 H 1 1.260 0.01 . 1 . . . . . . . . 4421 1 179 . 1 1 18 18 SER N N 15 114.300 0.1 . 1 . . . . . . . . 4421 1 180 . 1 1 18 18 SER H H 1 7.450 0.01 . 1 . . . . . . . . 4421 1 181 . 1 1 18 18 SER CA C 13 57.100 0.1 . 1 . . . . . . . . 4421 1 182 . 1 1 18 18 SER HA H 1 4.390 0.01 . 1 . . . . . . . . 4421 1 183 . 1 1 18 18 SER CB C 13 63.100 0.1 . 1 . . . . . . . . 4421 1 184 . 1 1 18 18 SER HB3 H 1 3.890 0.01 . 2 . . . . . . . . 4421 1 185 . 1 1 18 18 SER HB2 H 1 3.780 0.01 . 2 . . . . . . . . 4421 1 186 . 1 1 19 19 HIS N N 15 115.700 0.1 . 1 . . . . . . . . 4421 1 187 . 1 1 19 19 HIS H H 1 7.940 0.01 . 1 . . . . . . . . 4421 1 188 . 1 1 19 19 HIS CA C 13 55.500 0.1 . 1 . . . . . . . . 4421 1 189 . 1 1 19 19 HIS HA H 1 3.740 0.01 . 1 . . . . . . . . 4421 1 190 . 1 1 19 19 HIS CB C 13 24.000 0.1 . 1 . . . . . . . . 4421 1 191 . 1 1 19 19 HIS HB3 H 1 2.520 0.01 . 1 . . . . . . . . 4421 1 192 . 1 1 19 19 HIS HB2 H 1 3.120 0.01 . 1 . . . . . . . . 4421 1 193 . 1 1 19 19 HIS HD1 H 1 6.610 0.01 . 4 . . . . . . . . 4421 1 194 . 1 1 19 19 HIS HD2 H 1 6.610 0.01 . 4 . . . . . . . . 4421 1 195 . 1 1 19 19 HIS HE1 H 1 8.200 0.01 . 1 . . . . . . . . 4421 1 196 . 1 1 20 20 ARG N N 15 117.800 0.1 . 1 . . . . . . . . 4421 1 197 . 1 1 20 20 ARG H H 1 7.580 0.01 . 1 . . . . . . . . 4421 1 198 . 1 1 20 20 ARG CA C 13 54.800 0.1 . 1 . . . . . . . . 4421 1 199 . 1 1 20 20 ARG HA H 1 4.620 0.01 . 1 . . . . . . . . 4421 1 200 . 1 1 20 20 ARG CB C 13 31.800 0.1 . 1 . . . . . . . . 4421 1 201 . 1 1 20 20 ARG HB3 H 1 1.740 0.01 . 1 . . . . . . . . 4421 1 202 . 1 1 20 20 ARG HB2 H 1 1.740 0.01 . 1 . . . . . . . . 4421 1 203 . 1 1 20 20 ARG CG C 13 25.800 0.1 . 1 . . . . . . . . 4421 1 204 . 1 1 20 20 ARG HG2 H 1 1.540 0.01 . 1 . . . . . . . . 4421 1 205 . 1 1 20 20 ARG HG3 H 1 1.540 0.01 . 1 . . . . . . . . 4421 1 206 . 1 1 20 20 ARG CD C 13 42.200 0.1 . 1 . . . . . . . . 4421 1 207 . 1 1 20 20 ARG HD2 H 1 3.260 0.01 . 1 . . . . . . . . 4421 1 208 . 1 1 20 20 ARG HD3 H 1 3.260 0.01 . 1 . . . . . . . . 4421 1 209 . 1 1 21 21 VAL N N 15 127.800 0.1 . 1 . . . . . . . . 4421 1 210 . 1 1 21 21 VAL H H 1 9.210 0.01 . 1 . . . . . . . . 4421 1 211 . 1 1 21 21 VAL CA C 13 59.300 0.1 . 1 . . . . . . . . 4421 1 212 . 1 1 21 21 VAL HA H 1 9.200 0.01 . 1 . . . . . . . . 4421 1 213 . 1 1 21 21 VAL CB C 13 32.700 0.1 . 1 . . . . . . . . 4421 1 214 . 1 1 21 21 VAL HB H 1 2.080 0.01 . 1 . . . . . . . . 4421 1 215 . 1 1 21 21 VAL CG1 C 13 20.800 0.1 . 1 . . . . . . . . 4421 1 216 . 1 1 21 21 VAL HG11 H 1 0.910 0.01 . 2 . . . . . . . . 4421 1 217 . 1 1 21 21 VAL HG12 H 1 0.910 0.01 . 2 . . . . . . . . 4421 1 218 . 1 1 21 21 VAL HG13 H 1 0.910 0.01 . 2 . . . . . . . . 4421 1 219 . 1 1 21 21 VAL CG2 C 13 21.100 0.1 . 1 . . . . . . . . 4421 1 220 . 1 1 21 21 VAL HG21 H 1 1.110 0.01 . 2 . . . . . . . . 4421 1 221 . 1 1 21 21 VAL HG22 H 1 1.110 0.01 . 2 . . . . . . . . 4421 1 222 . 1 1 21 21 VAL HG23 H 1 1.110 0.01 . 2 . . . . . . . . 4421 1 223 . 1 1 22 22 MET N N 15 124.400 0.1 . 1 . . . . . . . . 4421 1 224 . 1 1 22 22 MET H H 1 9.030 0.01 . 1 . . . . . . . . 4421 1 225 . 1 1 22 22 MET CA C 13 52.300 0.1 . 1 . . . . . . . . 4421 1 226 . 1 1 22 22 MET HA H 1 5.190 0.01 . 1 . . . . . . . . 4421 1 227 . 1 1 22 22 MET CB C 13 34.700 0.1 . 1 . . . . . . . . 4421 1 228 . 1 1 22 22 MET HB3 H 1 1.900 0.01 . 1 . . . . . . . . 4421 1 229 . 1 1 22 22 MET HB2 H 1 1.900 0.01 . 1 . . . . . . . . 4421 1 230 . 1 1 22 22 MET CG C 13 30.300 0.1 . 1 . . . . . . . . 4421 1 231 . 1 1 22 22 MET HG2 H 1 2.480 0.01 . 2 . . . . . . . . 4421 1 232 . 1 1 22 22 MET HG3 H 1 2.230 0.01 . 2 . . . . . . . . 4421 1 233 . 1 1 22 22 MET CE C 13 15.200 0.1 . 1 . . . . . . . . 4421 1 234 . 1 1 22 22 MET HE1 H 1 1.920 0.01 . 1 . . . . . . . . 4421 1 235 . 1 1 22 22 MET HE2 H 1 1.920 0.01 . 1 . . . . . . . . 4421 1 236 . 1 1 22 22 MET HE3 H 1 1.920 0.01 . 1 . . . . . . . . 4421 1 237 . 1 1 23 23 ALA N N 15 124.900 0.1 . 1 . . . . . . . . 4421 1 238 . 1 1 23 23 ALA H H 1 8.900 0.01 . 1 . . . . . . . . 4421 1 239 . 1 1 23 23 ALA CA C 13 48.900 0.1 . 1 . . . . . . . . 4421 1 240 . 1 1 23 23 ALA HA H 1 5.020 0.01 . 1 . . . . . . . . 4421 1 241 . 1 1 23 23 ALA CB C 13 18.300 0.1 . 1 . . . . . . . . 4421 1 242 . 1 1 23 23 ALA HB1 H 1 1.490 0.01 . 1 . . . . . . . . 4421 1 243 . 1 1 23 23 ALA HB2 H 1 1.490 0.01 . 1 . . . . . . . . 4421 1 244 . 1 1 23 23 ALA HB3 H 1 1.490 0.01 . 1 . . . . . . . . 4421 1 245 . 1 1 24 24 GLY N N 15 115.000 0.1 . 1 . . . . . . . . 4421 1 246 . 1 1 24 24 GLY H H 1 8.850 0.01 . 1 . . . . . . . . 4421 1 247 . 1 1 24 24 GLY CA C 13 46.200 0.1 . 1 . . . . . . . . 4421 1 248 . 1 1 24 24 GLY HA2 H 1 4.120 0.01 . 2 . . . . . . . . 4421 1 249 . 1 1 24 24 GLY HA3 H 1 3.780 0.01 . 2 . . . . . . . . 4421 1 250 . 1 1 25 25 GLU N N 15 124.600 0.1 . 1 . . . . . . . . 4421 1 251 . 1 1 25 25 GLU H H 1 9.070 0.01 . 1 . . . . . . . . 4421 1 252 . 1 1 25 25 GLU CA C 13 55.100 0.1 . 1 . . . . . . . . 4421 1 253 . 1 1 25 25 GLU HA H 1 4.360 0.01 . 1 . . . . . . . . 4421 1 254 . 1 1 25 25 GLU CB C 13 28.600 0.1 . 1 . . . . . . . . 4421 1 255 . 1 1 25 25 GLU HB3 H 1 1.940 0.01 . 1 . . . . . . . . 4421 1 256 . 1 1 25 25 GLU HB2 H 1 2.290 0.01 . 1 . . . . . . . . 4421 1 257 . 1 1 25 25 GLU CG C 13 35.100 0.1 . 1 . . . . . . . . 4421 1 258 . 1 1 25 25 GLU HG2 H 1 2.300 0.01 . 1 . . . . . . . . 4421 1 259 . 1 1 25 25 GLU HG3 H 1 2.300 0.01 . 1 . . . . . . . . 4421 1 260 . 1 1 26 26 GLU N N 15 121.900 0.1 . 1 . . . . . . . . 4421 1 261 . 1 1 26 26 GLU H H 1 8.090 0.01 . 1 . . . . . . . . 4421 1 262 . 1 1 26 26 GLU CA C 13 51.900 0.1 . 1 . . . . . . . . 4421 1 263 . 1 1 26 26 GLU HA H 1 4.950 0.01 . 1 . . . . . . . . 4421 1 264 . 1 1 26 26 GLU CB C 13 30.600 0.1 . 1 . . . . . . . . 4421 1 265 . 1 1 26 26 GLU HB3 H 1 2.240 0.01 . 2 . . . . . . . . 4421 1 266 . 1 1 26 26 GLU HB2 H 1 2.130 0.01 . 2 . . . . . . . . 4421 1 267 . 1 1 26 26 GLU CG C 13 34.100 0.1 . 1 . . . . . . . . 4421 1 268 . 1 1 26 26 GLU HG2 H 1 2.350 0.01 . 1 . . . . . . . . 4421 1 269 . 1 1 26 26 GLU HG3 H 1 2.350 0.01 . 1 . . . . . . . . 4421 1 270 . 1 1 27 27 PRO CA C 13 61.600 0.1 . 1 . . . . . . . . 4421 1 271 . 1 1 27 27 PRO HA H 1 5.080 0.01 . 1 . . . . . . . . 4421 1 272 . 1 1 27 27 PRO CB C 13 31.000 0.1 . 1 . . . . . . . . 4421 1 273 . 1 1 27 27 PRO HB3 H 1 2.280 0.01 . 2 . . . . . . . . 4421 1 274 . 1 1 27 27 PRO HB2 H 1 2.020 0.01 . 2 . . . . . . . . 4421 1 275 . 1 1 27 27 PRO CG C 13 26.100 0.1 . 1 . . . . . . . . 4421 1 276 . 1 1 27 27 PRO HG2 H 1 2.260 0.01 . 2 . . . . . . . . 4421 1 277 . 1 1 27 27 PRO HG3 H 1 2.010 0.01 . 2 . . . . . . . . 4421 1 278 . 1 1 27 27 PRO CD C 13 49.500 0.1 . 1 . . . . . . . . 4421 1 279 . 1 1 27 27 PRO HD2 H 1 4.090 0.01 . 2 . . . . . . . . 4421 1 280 . 1 1 27 27 PRO HD3 H 1 3.920 0.01 . 2 . . . . . . . . 4421 1 281 . 1 1 28 28 LEU N N 15 123.000 0.1 . 1 . . . . . . . . 4421 1 282 . 1 1 28 28 LEU H H 1 8.700 0.01 . 1 . . . . . . . . 4421 1 283 . 1 1 28 28 LEU CA C 13 52.000 0.1 . 1 . . . . . . . . 4421 1 284 . 1 1 28 28 LEU HA H 1 4.820 0.01 . 1 . . . . . . . . 4421 1 285 . 1 1 28 28 LEU CB C 13 41.600 0.1 . 1 . . . . . . . . 4421 1 286 . 1 1 28 28 LEU HB3 H 1 1.270 0.01 . 1 . . . . . . . . 4421 1 287 . 1 1 28 28 LEU HB2 H 1 1.520 0.01 . 1 . . . . . . . . 4421 1 288 . 1 1 28 28 LEU CG C 13 25.400 0.1 . 1 . . . . . . . . 4421 1 289 . 1 1 28 28 LEU HG H 1 1.680 0.01 . 1 . . . . . . . . 4421 1 290 . 1 1 28 28 LEU CD1 C 13 24.900 0.1 . 1 . . . . . . . . 4421 1 291 . 1 1 28 28 LEU HD11 H 1 0.930 0.01 . 2 . . . . . . . . 4421 1 292 . 1 1 28 28 LEU HD12 H 1 0.930 0.01 . 2 . . . . . . . . 4421 1 293 . 1 1 28 28 LEU HD13 H 1 0.930 0.01 . 2 . . . . . . . . 4421 1 294 . 1 1 28 28 LEU CD2 C 13 20.800 0.1 . 1 . . . . . . . . 4421 1 295 . 1 1 28 28 LEU HD21 H 1 1.010 0.01 . 2 . . . . . . . . 4421 1 296 . 1 1 28 28 LEU HD22 H 1 1.010 0.01 . 2 . . . . . . . . 4421 1 297 . 1 1 28 28 LEU HD23 H 1 1.010 0.01 . 2 . . . . . . . . 4421 1 298 . 1 1 29 29 GLU N N 15 123.100 0.1 . 1 . . . . . . . . 4421 1 299 . 1 1 29 29 GLU H H 1 8.620 0.01 . 1 . . . . . . . . 4421 1 300 . 1 1 29 29 GLU CA C 13 54.500 0.1 . 1 . . . . . . . . 4421 1 301 . 1 1 29 29 GLU HA H 1 4.650 0.01 . 1 . . . . . . . . 4421 1 302 . 1 1 29 29 GLU CB C 13 29.500 0.1 . 1 . . . . . . . . 4421 1 303 . 1 1 29 29 GLU HB3 H 1 2.020 0.01 . 1 . . . . . . . . 4421 1 304 . 1 1 29 29 GLU HB2 H 1 2.020 0.01 . 1 . . . . . . . . 4421 1 305 . 1 1 29 29 GLU CG C 13 34.700 0.1 . 1 . . . . . . . . 4421 1 306 . 1 1 29 29 GLU HG2 H 1 2.290 0.01 . 1 . . . . . . . . 4421 1 307 . 1 1 29 29 GLU HG3 H 1 2.290 0.01 . 1 . . . . . . . . 4421 1 308 . 1 1 30 30 MET N N 15 120.300 0.1 . 1 . . . . . . . . 4421 1 309 . 1 1 30 30 MET H H 1 8.430 0.01 . 1 . . . . . . . . 4421 1 310 . 1 1 30 30 MET CA C 13 53.600 0.1 . 1 . . . . . . . . 4421 1 311 . 1 1 30 30 MET HA H 1 4.870 0.01 . 1 . . . . . . . . 4421 1 312 . 1 1 30 30 MET CB C 13 33.700 0.1 . 1 . . . . . . . . 4421 1 313 . 1 1 30 30 MET HB3 H 1 2.310 0.01 . 1 . . . . . . . . 4421 1 314 . 1 1 30 30 MET HB2 H 1 2.020 0.01 . 1 . . . . . . . . 4421 1 315 . 1 1 30 30 MET CG C 13 28.700 0.1 . 1 . . . . . . . . 4421 1 316 . 1 1 30 30 MET HG2 H 1 2.630 0.01 . 2 . . . . . . . . 4421 1 317 . 1 1 30 30 MET HG3 H 1 2.560 0.01 . 2 . . . . . . . . 4421 1 318 . 1 1 30 30 MET CE C 13 15.400 0.1 . 1 . . . . . . . . 4421 1 319 . 1 1 30 30 MET HE1 H 1 1.830 0.01 . 1 . . . . . . . . 4421 1 320 . 1 1 30 30 MET HE2 H 1 1.830 0.01 . 1 . . . . . . . . 4421 1 321 . 1 1 30 30 MET HE3 H 1 1.830 0.01 . 1 . . . . . . . . 4421 1 322 . 1 1 31 31 GLY N N 15 109.500 0.1 . 1 . . . . . . . . 4421 1 323 . 1 1 31 31 GLY H H 1 8.700 0.01 . 1 . . . . . . . . 4421 1 324 . 1 1 31 31 GLY CA C 13 43.600 0.1 . 1 . . . . . . . . 4421 1 325 . 1 1 31 31 GLY HA2 H 1 4.520 0.01 . 2 . . . . . . . . 4421 1 326 . 1 1 31 31 GLY HA3 H 1 4.140 0.01 . 2 . . . . . . . . 4421 1 327 . 1 1 32 32 PRO CA C 13 63.900 0.1 . 1 . . . . . . . . 4421 1 328 . 1 1 32 32 PRO HA H 1 4.470 0.01 . 1 . . . . . . . . 4421 1 329 . 1 1 32 32 PRO CB C 13 30.600 0.1 . 1 . . . . . . . . 4421 1 330 . 1 1 32 32 PRO HB3 H 1 2.390 0.01 . 1 . . . . . . . . 4421 1 331 . 1 1 32 32 PRO HB2 H 1 2.390 0.01 . 1 . . . . . . . . 4421 1 332 . 1 1 32 32 PRO CG C 13 26.200 0.1 . 1 . . . . . . . . 4421 1 333 . 1 1 32 32 PRO HG2 H 1 2.190 0.01 . 2 . . . . . . . . 4421 1 334 . 1 1 32 32 PRO HG3 H 1 2.140 0.01 . 2 . . . . . . . . 4421 1 335 . 1 1 32 32 PRO CD C 13 48.500 0.1 . 1 . . . . . . . . 4421 1 336 . 1 1 32 32 PRO HD3 H 1 3.960 0.01 . 2 . . . . . . . . 4421 1 337 . 1 1 32 32 PRO HD2 H 1 3.770 0.01 . 2 . . . . . . . . 4421 1 338 . 1 1 33 33 THR N N 15 117.300 0.1 . 1 . . . . . . . . 4421 1 339 . 1 1 33 33 THR H H 1 8.870 0.01 . 1 . . . . . . . . 4421 1 340 . 1 1 33 33 THR CA C 13 65.400 0.1 . 1 . . . . . . . . 4421 1 341 . 1 1 33 33 THR HA H 1 3.650 0.01 . 1 . . . . . . . . 4421 1 342 . 1 1 33 33 THR CB C 13 66.300 0.1 . 1 . . . . . . . . 4421 1 343 . 1 1 33 33 THR HB H 1 3.900 0.01 . 1 . . . . . . . . 4421 1 344 . 1 1 33 33 THR HG21 H 1 0.320 0.01 . 1 . . . . . . . . 4421 1 345 . 1 1 33 33 THR HG22 H 1 0.320 0.01 . 1 . . . . . . . . 4421 1 346 . 1 1 33 33 THR HG23 H 1 0.320 0.01 . 1 . . . . . . . . 4421 1 347 . 1 1 33 33 THR CG2 C 13 20.700 0.01 . 1 . . . . . . . . 4421 1 348 . 1 1 34 34 GLU N N 15 122.000 0.1 . 1 . . . . . . . . 4421 1 349 . 1 1 34 34 GLU H H 1 8.060 0.01 . 1 . . . . . . . . 4421 1 350 . 1 1 34 34 GLU CA C 13 61.500 0.1 . 1 . . . . . . . . 4421 1 351 . 1 1 34 34 GLU HA H 1 3.850 0.01 . 1 . . . . . . . . 4421 1 352 . 1 1 34 34 GLU CB C 13 27.700 0.1 . 1 . . . . . . . . 4421 1 353 . 1 1 34 34 GLU HB3 H 1 2.070 0.01 . 1 . . . . . . . . 4421 1 354 . 1 1 34 34 GLU HB2 H 1 2.490 0.01 . 1 . . . . . . . . 4421 1 355 . 1 1 34 34 GLU CG C 13 38.400 0.1 . 1 . . . . . . . . 4421 1 356 . 1 1 34 34 GLU HG2 H 1 2.490 0.01 . 2 . . . . . . . . 4421 1 357 . 1 1 34 34 GLU HG3 H 1 2.310 0.01 . 2 . . . . . . . . 4421 1 358 . 1 1 35 35 PHE N N 15 118.900 0.1 . 1 . . . . . . . . 4421 1 359 . 1 1 35 35 PHE H H 1 8.440 0.01 . 1 . . . . . . . . 4421 1 360 . 1 1 35 35 PHE CA C 13 61.300 0.1 . 1 . . . . . . . . 4421 1 361 . 1 1 35 35 PHE HA H 1 3.920 0.01 . 1 . . . . . . . . 4421 1 362 . 1 1 35 35 PHE CB C 13 38.000 0.1 . 1 . . . . . . . . 4421 1 363 . 1 1 35 35 PHE HB3 H 1 3.170 0.01 . 1 . . . . . . . . 4421 1 364 . 1 1 35 35 PHE HB2 H 1 3.010 0.01 . 1 . . . . . . . . 4421 1 365 . 1 1 35 35 PHE HD1 H 1 6.990 0.01 . 1 . . . . . . . . 4421 1 366 . 1 1 35 35 PHE HD2 H 1 6.990 0.01 . 1 . . . . . . . . 4421 1 367 . 1 1 35 35 PHE HE1 H 1 6.850 0.01 . 1 . . . . . . . . 4421 1 368 . 1 1 35 35 PHE HE2 H 1 6.850 0.01 . 1 . . . . . . . . 4421 1 369 . 1 1 35 35 PHE HZ H 1 6.700 0.01 . 1 . . . . . . . . 4421 1 370 . 1 1 36 36 LYS N N 15 118.900 0.1 . 1 . . . . . . . . 4421 1 371 . 1 1 36 36 LYS H H 1 7.930 0.01 . 1 . . . . . . . . 4421 1 372 . 1 1 36 36 LYS CA C 13 58.700 0.1 . 1 . . . . . . . . 4421 1 373 . 1 1 36 36 LYS HA H 1 3.910 0.01 . 1 . . . . . . . . 4421 1 374 . 1 1 36 36 LYS CB C 13 31.600 0.1 . 1 . . . . . . . . 4421 1 375 . 1 1 36 36 LYS HB3 H 1 1.710 0.01 . 1 . . . . . . . . 4421 1 376 . 1 1 36 36 LYS HB2 H 1 1.810 0.01 . 1 . . . . . . . . 4421 1 377 . 1 1 36 36 LYS CG C 13 24.400 0.1 . 1 . . . . . . . . 4421 1 378 . 1 1 36 36 LYS HG2 H 1 1.670 0.01 . 2 . . . . . . . . 4421 1 379 . 1 1 36 36 LYS HG3 H 1 1.400 0.01 . 2 . . . . . . . . 4421 1 380 . 1 1 36 36 LYS CD C 13 28.100 0.1 . 1 . . . . . . . . 4421 1 381 . 1 1 36 36 LYS HD2 H 1 1.580 0.01 . 1 . . . . . . . . 4421 1 382 . 1 1 36 36 LYS HD3 H 1 1.580 0.01 . 1 . . . . . . . . 4421 1 383 . 1 1 36 36 LYS CE C 13 40.700 0.1 . 1 . . . . . . . . 4421 1 384 . 1 1 36 36 LYS HE2 H 1 2.900 0.01 . 1 . . . . . . . . 4421 1 385 . 1 1 36 36 LYS HE3 H 1 2.900 0.01 . 1 . . . . . . . . 4421 1 386 . 1 1 37 37 LEU N N 15 120.800 0.1 . 1 . . . . . . . . 4421 1 387 . 1 1 37 37 LEU H H 1 8.090 0.01 . 1 . . . . . . . . 4421 1 388 . 1 1 37 37 LEU CA C 13 56.400 0.1 . 1 . . . . . . . . 4421 1 389 . 1 1 37 37 LEU HA H 1 3.660 0.01 . 1 . . . . . . . . 4421 1 390 . 1 1 37 37 LEU CB C 13 41.400 0.1 . 1 . . . . . . . . 4421 1 391 . 1 1 37 37 LEU HB3 H 1 1.620 0.01 . 1 . . . . . . . . 4421 1 392 . 1 1 37 37 LEU HB2 H 1 1.620 0.01 . 1 . . . . . . . . 4421 1 393 . 1 1 37 37 LEU CG C 13 25.200 0.1 . 1 . . . . . . . . 4421 1 394 . 1 1 37 37 LEU HG H 1 1.460 0.01 . 1 . . . . . . . . 4421 1 395 . 1 1 37 37 LEU CD1 C 13 23.700 0.1 . 2 . . . . . . . . 4421 1 396 . 1 1 37 37 LEU HD11 H 1 0.780 0.01 . 2 . . . . . . . . 4421 1 397 . 1 1 37 37 LEU HD12 H 1 0.780 0.01 . 2 . . . . . . . . 4421 1 398 . 1 1 37 37 LEU HD13 H 1 0.780 0.01 . 2 . . . . . . . . 4421 1 399 . 1 1 37 37 LEU CD2 C 13 23.600 0.1 . 2 . . . . . . . . 4421 1 400 . 1 1 37 37 LEU HD21 H 1 0.670 0.01 . 2 . . . . . . . . 4421 1 401 . 1 1 37 37 LEU HD22 H 1 0.670 0.01 . 2 . . . . . . . . 4421 1 402 . 1 1 37 37 LEU HD23 H 1 0.670 0.01 . 2 . . . . . . . . 4421 1 403 . 1 1 38 38 LEU N N 15 120.000 0.1 . 1 . . . . . . . . 4421 1 404 . 1 1 38 38 LEU H H 1 8.560 0.01 . 1 . . . . . . . . 4421 1 405 . 1 1 38 38 LEU CA C 13 56.500 0.1 . 1 . . . . . . . . 4421 1 406 . 1 1 38 38 LEU HA H 1 3.990 0.01 . 1 . . . . . . . . 4421 1 407 . 1 1 38 38 LEU CB C 13 38.700 0.1 . 1 . . . . . . . . 4421 1 408 . 1 1 38 38 LEU HB3 H 1 1.650 0.01 . 1 . . . . . . . . 4421 1 409 . 1 1 38 38 LEU HB2 H 1 1.650 0.01 . 1 . . . . . . . . 4421 1 410 . 1 1 38 38 LEU CG C 13 25.000 0.1 . 1 . . . . . . . . 4421 1 411 . 1 1 38 38 LEU HG H 1 1.370 0.01 . 1 . . . . . . . . 4421 1 412 . 1 1 38 38 LEU CD1 C 13 25.900 0.1 . 1 . . . . . . . . 4421 1 413 . 1 1 38 38 LEU HD11 H 1 0.810 0.01 . 2 . . . . . . . . 4421 1 414 . 1 1 38 38 LEU HD12 H 1 0.810 0.01 . 2 . . . . . . . . 4421 1 415 . 1 1 38 38 LEU HD13 H 1 0.810 0.01 . 2 . . . . . . . . 4421 1 416 . 1 1 38 38 LEU CD2 C 13 25.900 0.1 . 1 . . . . . . . . 4421 1 417 . 1 1 38 38 LEU HD21 H 1 0.800 0.01 . 2 . . . . . . . . 4421 1 418 . 1 1 38 38 LEU HD22 H 1 0.800 0.01 . 2 . . . . . . . . 4421 1 419 . 1 1 38 38 LEU HD23 H 1 0.800 0.01 . 2 . . . . . . . . 4421 1 420 . 1 1 39 39 HIS N N 15 118.500 0.1 . 1 . . . . . . . . 4421 1 421 . 1 1 39 39 HIS H H 1 8.880 0.01 . 1 . . . . . . . . 4421 1 422 . 1 1 39 39 HIS CA C 13 57.400 0.1 . 1 . . . . . . . . 4421 1 423 . 1 1 39 39 HIS HA H 1 3.790 0.01 . 1 . . . . . . . . 4421 1 424 . 1 1 39 39 HIS CB C 13 29.700 0.1 . 1 . . . . . . . . 4421 1 425 . 1 1 39 39 HIS HB3 H 1 2.980 0.01 . 1 . . . . . . . . 4421 1 426 . 1 1 39 39 HIS HB2 H 1 2.480 0.01 . 1 . . . . . . . . 4421 1 427 . 1 1 39 39 HIS HD2 H 1 6.670 0.01 . 1 . . . . . . . . 4421 1 428 . 1 1 39 39 HIS HE1 H 1 7.840 0.01 . 1 . . . . . . . . 4421 1 429 . 1 1 40 40 PHE N N 15 120.300 0.1 . 1 . . . . . . . . 4421 1 430 . 1 1 40 40 PHE H H 1 7.980 0.01 . 1 . . . . . . . . 4421 1 431 . 1 1 40 40 PHE CA C 13 61.300 0.1 . 1 . . . . . . . . 4421 1 432 . 1 1 40 40 PHE HA H 1 3.640 0.01 . 1 . . . . . . . . 4421 1 433 . 1 1 40 40 PHE CB C 13 37.100 0.1 . 1 . . . . . . . . 4421 1 434 . 1 1 40 40 PHE HB3 H 1 2.690 0.01 . 1 . . . . . . . . 4421 1 435 . 1 1 40 40 PHE HB2 H 1 2.810 0.01 . 1 . . . . . . . . 4421 1 436 . 1 1 40 40 PHE HD1 H 1 6.240 0.01 . 1 . . . . . . . . 4421 1 437 . 1 1 40 40 PHE HD2 H 1 6.240 0.01 . 1 . . . . . . . . 4421 1 438 . 1 1 40 40 PHE HE1 H 1 5.670 0.01 . 1 . . . . . . . . 4421 1 439 . 1 1 40 40 PHE HE2 H 1 5.670 0.01 . 1 . . . . . . . . 4421 1 440 . 1 1 40 40 PHE HZ H 1 5.400 0.01 . 1 . . . . . . . . 4421 1 441 . 1 1 41 41 PHE N N 15 121.400 0.1 . 1 . . . . . . . . 4421 1 442 . 1 1 41 41 PHE H H 1 8.650 0.01 . 1 . . . . . . . . 4421 1 443 . 1 1 41 41 PHE CA C 13 59.100 0.1 . 1 . . . . . . . . 4421 1 444 . 1 1 41 41 PHE HA H 1 4.120 0.01 . 1 . . . . . . . . 4421 1 445 . 1 1 41 41 PHE CB C 13 36.700 0.1 . 1 . . . . . . . . 4421 1 446 . 1 1 41 41 PHE HB3 H 1 2.640 0.01 . 1 . . . . . . . . 4421 1 447 . 1 1 41 41 PHE HB2 H 1 2.640 0.01 . 1 . . . . . . . . 4421 1 448 . 1 1 41 41 PHE HD1 H 1 7.270 0.01 . 1 . . . . . . . . 4421 1 449 . 1 1 41 41 PHE HD2 H 1 7.270 0.01 . 1 . . . . . . . . 4421 1 450 . 1 1 41 41 PHE HE1 H 1 7.210 0.01 . 1 . . . . . . . . 4421 1 451 . 1 1 41 41 PHE HE2 H 1 7.210 0.01 . 1 . . . . . . . . 4421 1 452 . 1 1 41 41 PHE HZ H 1 7.050 0.01 . 1 . . . . . . . . 4421 1 453 . 1 1 42 42 MET N N 15 113.400 0.1 . 1 . . . . . . . . 4421 1 454 . 1 1 42 42 MET H H 1 8.650 0.01 . 1 . . . . . . . . 4421 1 455 . 1 1 42 42 MET CA C 13 58.100 0.1 . 1 . . . . . . . . 4421 1 456 . 1 1 42 42 MET HA H 1 3.510 0.01 . 1 . . . . . . . . 4421 1 457 . 1 1 42 42 MET CB C 13 33.100 0.1 . 1 . . . . . . . . 4421 1 458 . 1 1 42 42 MET HB3 H 1 2.070 0.01 . 1 . . . . . . . . 4421 1 459 . 1 1 42 42 MET HB2 H 1 1.630 0.01 . 1 . . . . . . . . 4421 1 460 . 1 1 42 42 MET CG C 13 32.200 0.1 . 1 . . . . . . . . 4421 1 461 . 1 1 42 42 MET HG2 H 1 2.250 0.01 . 2 . . . . . . . . 4421 1 462 . 1 1 42 42 MET HG3 H 1 1.900 0.01 . 2 . . . . . . . . 4421 1 463 . 1 1 42 42 MET CE C 13 16.000 0.1 . 1 . . . . . . . . 4421 1 464 . 1 1 42 42 MET HE1 H 1 1.900 0.01 . 1 . . . . . . . . 4421 1 465 . 1 1 42 42 MET HE2 H 1 1.900 0.01 . 1 . . . . . . . . 4421 1 466 . 1 1 42 42 MET HE3 H 1 1.900 0.01 . 1 . . . . . . . . 4421 1 467 . 1 1 43 43 THR N N 15 102.900 0.1 . 1 . . . . . . . . 4421 1 468 . 1 1 43 43 THR H H 1 7.130 0.01 . 1 . . . . . . . . 4421 1 469 . 1 1 43 43 THR CA C 13 59.800 0.1 . 1 . . . . . . . . 4421 1 470 . 1 1 43 43 THR HA H 1 4.170 0.01 . 1 . . . . . . . . 4421 1 471 . 1 1 43 43 THR CB C 13 69.000 0.1 . 1 . . . . . . . . 4421 1 472 . 1 1 43 43 THR HB H 1 4.050 0.01 . 1 . . . . . . . . 4421 1 473 . 1 1 43 43 THR CG2 C 13 21.200 0.1 . 1 . . . . . . . . 4421 1 474 . 1 1 43 43 THR HG21 H 1 1.090 0.01 . 1 . . . . . . . . 4421 1 475 . 1 1 43 43 THR HG22 H 1 1.090 0.01 . 1 . . . . . . . . 4421 1 476 . 1 1 43 43 THR HG23 H 1 1.090 0.01 . 1 . . . . . . . . 4421 1 477 . 1 1 44 44 HIS N N 15 121.200 0.1 . 1 . . . . . . . . 4421 1 478 . 1 1 44 44 HIS H H 1 7.460 0.01 . 1 . . . . . . . . 4421 1 479 . 1 1 44 44 HIS CA C 13 53.400 0.1 . 1 . . . . . . . . 4421 1 480 . 1 1 44 44 HIS HA H 1 4.740 0.01 . 1 . . . . . . . . 4421 1 481 . 1 1 44 44 HIS CB C 13 26.700 0.1 . 1 . . . . . . . . 4421 1 482 . 1 1 44 44 HIS HB3 H 1 3.560 0.01 . 1 . . . . . . . . 4421 1 483 . 1 1 44 44 HIS HB2 H 1 2.200 0.01 . 1 . . . . . . . . 4421 1 484 . 1 1 44 44 HIS HD2 H 1 6.940 0.01 . 1 . . . . . . . . 4421 1 485 . 1 1 44 44 HIS HE1 H 1 8.130 0.01 . 1 . . . . . . . . 4421 1 486 . 1 1 45 45 PRO CA C 13 63.100 0.1 . 1 . . . . . . . . 4421 1 487 . 1 1 45 45 PRO HA H 1 5.030 0.01 . 1 . . . . . . . . 4421 1 488 . 1 1 45 45 PRO CB C 13 31.800 0.1 . 1 . . . . . . . . 4421 1 489 . 1 1 45 45 PRO HB3 H 1 2.380 0.01 . 2 . . . . . . . . 4421 1 490 . 1 1 45 45 PRO HB2 H 1 2.290 0.01 . 2 . . . . . . . . 4421 1 491 . 1 1 45 45 PRO CG C 13 25.900 0.1 . 1 . . . . . . . . 4421 1 492 . 1 1 45 45 PRO HG2 H 1 2.070 0.01 . 1 . . . . . . . . 4421 1 493 . 1 1 45 45 PRO HG3 H 1 2.070 0.01 . 1 . . . . . . . . 4421 1 494 . 1 1 45 45 PRO CD C 13 48.200 0.1 . 1 . . . . . . . . 4421 1 495 . 1 1 45 45 PRO HD3 H 1 3.350 0.01 . 1 . . . . . . . . 4421 1 496 . 1 1 45 45 PRO HD2 H 1 3.350 0.01 . 1 . . . . . . . . 4421 1 497 . 1 1 46 46 GLU N N 15 111.800 0.1 . 1 . . . . . . . . 4421 1 498 . 1 1 46 46 GLU H H 1 9.730 0.01 . 1 . . . . . . . . 4421 1 499 . 1 1 46 46 GLU CA C 13 56.800 0.1 . 1 . . . . . . . . 4421 1 500 . 1 1 46 46 GLU HA H 1 4.000 0.01 . 1 . . . . . . . . 4421 1 501 . 1 1 46 46 GLU CB C 13 25.500 0.1 . 1 . . . . . . . . 4421 1 502 . 1 1 46 46 GLU HB3 H 1 2.440 0.01 . 1 . . . . . . . . 4421 1 503 . 1 1 46 46 GLU HB2 H 1 2.440 0.01 . 1 . . . . . . . . 4421 1 504 . 1 1 46 46 GLU CG C 13 34.000 0.1 . 1 . . . . . . . . 4421 1 505 . 1 1 46 46 GLU HG2 H 1 2.570 0.01 . 2 . . . . . . . . 4421 1 506 . 1 1 46 46 GLU HG3 H 1 2.270 0.01 . 2 . . . . . . . . 4421 1 507 . 1 1 47 47 ARG N N 15 120.000 0.1 . 1 . . . . . . . . 4421 1 508 . 1 1 47 47 ARG H H 1 7.870 0.01 . 1 . . . . . . . . 4421 1 509 . 1 1 47 47 ARG CA C 13 54.000 0.1 . 1 . . . . . . . . 4421 1 510 . 1 1 47 47 ARG HA H 1 4.550 0.01 . 1 . . . . . . . . 4421 1 511 . 1 1 47 47 ARG CB C 13 31.600 0.1 . 1 . . . . . . . . 4421 1 512 . 1 1 47 47 ARG HB3 H 1 1.810 0.01 . 2 . . . . . . . . 4421 1 513 . 1 1 47 47 ARG HB2 H 1 1.670 0.01 . 2 . . . . . . . . 4421 1 514 . 1 1 47 47 ARG CG C 13 25.700 0.1 . 1 . . . . . . . . 4421 1 515 . 1 1 47 47 ARG HG2 H 1 1.630 0.01 . 2 . . . . . . . . 4421 1 516 . 1 1 47 47 ARG HG3 H 1 1.440 0.01 . 2 . . . . . . . . 4421 1 517 . 1 1 47 47 ARG CD C 13 42.000 0.1 . 1 . . . . . . . . 4421 1 518 . 1 1 47 47 ARG HD2 H 1 3.230 0.01 . 1 . . . . . . . . 4421 1 519 . 1 1 47 47 ARG HD3 H 1 3.230 0.01 . 1 . . . . . . . . 4421 1 520 . 1 1 48 48 VAL N N 15 122.600 0.1 . 1 . . . . . . . . 4421 1 521 . 1 1 48 48 VAL H H 1 8.410 0.01 . 1 . . . . . . . . 4421 1 522 . 1 1 48 48 VAL CA C 13 60.900 0.1 . 1 . . . . . . . . 4421 1 523 . 1 1 48 48 VAL HA H 1 4.370 0.01 . 1 . . . . . . . . 4421 1 524 . 1 1 48 48 VAL CB C 13 30.700 0.1 . 1 . . . . . . . . 4421 1 525 . 1 1 48 48 VAL HB H 1 1.950 0.01 . 1 . . . . . . . . 4421 1 526 . 1 1 48 48 VAL CG1 C 13 21.500 0.1 . 1 . . . . . . . . 4421 1 527 . 1 1 48 48 VAL HG11 H 1 0.980 0.01 . 2 . . . . . . . . 4421 1 528 . 1 1 48 48 VAL HG12 H 1 0.980 0.01 . 2 . . . . . . . . 4421 1 529 . 1 1 48 48 VAL HG13 H 1 0.980 0.01 . 2 . . . . . . . . 4421 1 530 . 1 1 48 48 VAL CG2 C 13 20.100 0.1 . 1 . . . . . . . . 4421 1 531 . 1 1 48 48 VAL HG21 H 1 0.770 0.01 . 2 . . . . . . . . 4421 1 532 . 1 1 48 48 VAL HG22 H 1 0.770 0.01 . 2 . . . . . . . . 4421 1 533 . 1 1 48 48 VAL HG23 H 1 0.770 0.01 . 2 . . . . . . . . 4421 1 534 . 1 1 49 49 TYR N N 15 126.800 0.1 . 1 . . . . . . . . 4421 1 535 . 1 1 49 49 TYR H H 1 9.480 0.01 . 1 . . . . . . . . 4421 1 536 . 1 1 49 49 TYR CA C 13 56.600 0.1 . 1 . . . . . . . . 4421 1 537 . 1 1 49 49 TYR HA H 1 5.100 0.01 . 1 . . . . . . . . 4421 1 538 . 1 1 49 49 TYR CB C 13 41.400 0.1 . 1 . . . . . . . . 4421 1 539 . 1 1 49 49 TYR HB3 H 1 3.190 0.01 . 1 . . . . . . . . 4421 1 540 . 1 1 49 49 TYR HB2 H 1 2.840 0.01 . 1 . . . . . . . . 4421 1 541 . 1 1 49 49 TYR HD1 H 1 6.990 0.01 . 1 . . . . . . . . 4421 1 542 . 1 1 49 49 TYR HD2 H 1 6.990 0.01 . 1 . . . . . . . . 4421 1 543 . 1 1 49 49 TYR HE1 H 1 7.330 0.01 . 1 . . . . . . . . 4421 1 544 . 1 1 49 49 TYR HE2 H 1 7.330 0.01 . 1 . . . . . . . . 4421 1 545 . 1 1 50 50 SER N N 15 117.800 0.1 . 1 . . . . . . . . 4421 1 546 . 1 1 50 50 SER H H 1 9.290 0.01 . 1 . . . . . . . . 4421 1 547 . 1 1 50 50 SER CA C 13 55.400 0.1 . 1 . . . . . . . . 4421 1 548 . 1 1 50 50 SER HA H 1 5.050 0.01 . 1 . . . . . . . . 4421 1 549 . 1 1 50 50 SER CB C 13 64.600 0.1 . 1 . . . . . . . . 4421 1 550 . 1 1 50 50 SER HB3 H 1 4.190 0.01 . 1 . . . . . . . . 4421 1 551 . 1 1 50 50 SER HB2 H 1 4.650 0.01 . 1 . . . . . . . . 4421 1 552 . 1 1 51 51 ARG N N 15 119.700 0.1 . 1 . . . . . . . . 4421 1 553 . 1 1 51 51 ARG H H 1 9.220 0.01 . 1 . . . . . . . . 4421 1 554 . 1 1 51 51 ARG CA C 13 60.600 0.1 . 1 . . . . . . . . 4421 1 555 . 1 1 51 51 ARG HA H 1 4.090 0.01 . 1 . . . . . . . . 4421 1 556 . 1 1 51 51 ARG CB C 13 28.400 0.1 . 1 . . . . . . . . 4421 1 557 . 1 1 51 51 ARG HB3 H 1 2.020 0.01 . 1 . . . . . . . . 4421 1 558 . 1 1 51 51 ARG HB2 H 1 2.020 0.01 . 1 . . . . . . . . 4421 1 559 . 1 1 51 51 ARG CD C 13 42.000 0.1 . 1 . . . . . . . . 4421 1 560 . 1 1 51 51 ARG HD2 H 1 3.430 0.01 . 1 . . . . . . . . 4421 1 561 . 1 1 51 51 ARG HD3 H 1 3.430 0.01 . 1 . . . . . . . . 4421 1 562 . 1 1 52 52 GLU N N 15 117.600 0.01 . 1 . . . . . . . . 4421 1 563 . 1 1 52 52 GLU H H 1 8.840 0.01 . 1 . . . . . . . . 4421 1 564 . 1 1 52 52 GLU CA C 13 59.100 0.1 . 1 . . . . . . . . 4421 1 565 . 1 1 52 52 GLU HA H 1 3.950 0.01 . 1 . . . . . . . . 4421 1 566 . 1 1 52 52 GLU CB C 13 28.000 0.1 . 1 . . . . . . . . 4421 1 567 . 1 1 52 52 GLU HB3 H 1 2.160 0.01 . 2 . . . . . . . . 4421 1 568 . 1 1 52 52 GLU HB2 H 1 1.990 0.01 . 2 . . . . . . . . 4421 1 569 . 1 1 52 52 GLU CG C 13 35.300 0.1 . 1 . . . . . . . . 4421 1 570 . 1 1 52 52 GLU HG2 H 1 2.350 0.01 . 2 . . . . . . . . 4421 1 571 . 1 1 52 52 GLU HG3 H 1 2.320 0.01 . 2 . . . . . . . . 4421 1 572 . 1 1 53 53 GLN N N 15 118.300 0.1 . 1 . . . . . . . . 4421 1 573 . 1 1 53 53 GLN H H 1 8.010 0.01 . 1 . . . . . . . . 4421 1 574 . 1 1 53 53 GLN CA C 13 57.600 0.1 . 1 . . . . . . . . 4421 1 575 . 1 1 53 53 GLN HA H 1 4.210 0.01 . 1 . . . . . . . . 4421 1 576 . 1 1 53 53 GLN CB C 13 28.200 0.1 . 1 . . . . . . . . 4421 1 577 . 1 1 53 53 GLN HB3 H 1 2.220 0.01 . 1 . . . . . . . . 4421 1 578 . 1 1 53 53 GLN HB2 H 1 2.790 0.01 . 1 . . . . . . . . 4421 1 579 . 1 1 53 53 GLN HG2 H 1 2.530 0.01 . 2 . . . . . . . . 4421 1 580 . 1 1 53 53 GLN HG3 H 1 2.490 0.01 . 2 . . . . . . . . 4421 1 581 . 1 1 53 53 GLN NE2 N 15 112.100 0.1 . 1 . . . . . . . . 4421 1 582 . 1 1 53 53 GLN HE21 H 1 7.850 0.01 . 2 . . . . . . . . 4421 1 583 . 1 1 53 53 GLN HE22 H 1 7.070 0.01 . 2 . . . . . . . . 4421 1 584 . 1 1 54 54 LEU N N 15 119.300 0.1 . 1 . . . . . . . . 4421 1 585 . 1 1 54 54 LEU H H 1 8.460 0.01 . 1 . . . . . . . . 4421 1 586 . 1 1 54 54 LEU CA C 13 57.000 0.1 . 1 . . . . . . . . 4421 1 587 . 1 1 54 54 LEU HA H 1 3.620 0.01 . 1 . . . . . . . . 4421 1 588 . 1 1 54 54 LEU CB C 13 40.700 0.1 . 1 . . . . . . . . 4421 1 589 . 1 1 54 54 LEU HB3 H 1 1.100 0.01 . 1 . . . . . . . . 4421 1 590 . 1 1 54 54 LEU HB2 H 1 2.110 0.01 . 1 . . . . . . . . 4421 1 591 . 1 1 54 54 LEU CG C 13 25.600 0.1 . 1 . . . . . . . . 4421 1 592 . 1 1 54 54 LEU HG H 1 1.880 0.01 . 1 . . . . . . . . 4421 1 593 . 1 1 54 54 LEU CD1 C 13 25.400 0.1 . 1 . . . . . . . . 4421 1 594 . 1 1 54 54 LEU HD11 H 1 0.900 0.01 . 2 . . . . . . . . 4421 1 595 . 1 1 54 54 LEU HD12 H 1 0.900 0.01 . 2 . . . . . . . . 4421 1 596 . 1 1 54 54 LEU HD13 H 1 0.900 0.01 . 2 . . . . . . . . 4421 1 597 . 1 1 54 54 LEU CD2 C 13 22.000 0.1 . 1 . . . . . . . . 4421 1 598 . 1 1 54 54 LEU HD21 H 1 0.290 0.01 . 2 . . . . . . . . 4421 1 599 . 1 1 54 54 LEU HD22 H 1 0.290 0.01 . 2 . . . . . . . . 4421 1 600 . 1 1 54 54 LEU HD23 H 1 0.290 0.01 . 2 . . . . . . . . 4421 1 601 . 1 1 55 55 LEU N N 15 120.200 0.1 . 1 . . . . . . . . 4421 1 602 . 1 1 55 55 LEU H H 1 8.620 0.01 . 1 . . . . . . . . 4421 1 603 . 1 1 55 55 LEU CA C 13 57.400 0.1 . 1 . . . . . . . . 4421 1 604 . 1 1 55 55 LEU HA H 1 4.350 0.01 . 1 . . . . . . . . 4421 1 605 . 1 1 55 55 LEU CB C 13 40.200 0.1 . 1 . . . . . . . . 4421 1 606 . 1 1 55 55 LEU HB3 H 1 1.580 0.01 . 1 . . . . . . . . 4421 1 607 . 1 1 55 55 LEU HB2 H 1 1.870 0.01 . 1 . . . . . . . . 4421 1 608 . 1 1 55 55 LEU CG C 13 25.600 0.1 . 1 . . . . . . . . 4421 1 609 . 1 1 55 55 LEU HG H 1 1.520 0.01 . 1 . . . . . . . . 4421 1 610 . 1 1 55 55 LEU CD1 C 13 23.800 0.1 . 1 . . . . . . . . 4421 1 611 . 1 1 55 55 LEU HD11 H 1 0.630 0.01 . 2 . . . . . . . . 4421 1 612 . 1 1 55 55 LEU HD12 H 1 0.630 0.01 . 2 . . . . . . . . 4421 1 613 . 1 1 55 55 LEU HD13 H 1 0.630 0.01 . 2 . . . . . . . . 4421 1 614 . 1 1 55 55 LEU CD2 C 13 22.300 0.1 . 1 . . . . . . . . 4421 1 615 . 1 1 55 55 LEU HD21 H 1 0.340 0.01 . 2 . . . . . . . . 4421 1 616 . 1 1 55 55 LEU HD22 H 1 0.340 0.01 . 2 . . . . . . . . 4421 1 617 . 1 1 55 55 LEU HD23 H 1 0.340 0.01 . 2 . . . . . . . . 4421 1 618 . 1 1 56 56 ASN H H 1 7.810 0.01 . 1 . . . . . . . . 4421 1 619 . 1 1 56 56 ASN CA C 13 55.000 0.1 . 1 . . . . . . . . 4421 1 620 . 1 1 56 56 ASN HA H 1 4.260 0.01 . 1 . . . . . . . . 4421 1 621 . 1 1 56 56 ASN CB C 13 37.500 0.1 . 1 . . . . . . . . 4421 1 622 . 1 1 56 56 ASN HB3 H 1 2.590 0.01 . 1 . . . . . . . . 4421 1 623 . 1 1 56 56 ASN HB2 H 1 2.770 0.01 . 1 . . . . . . . . 4421 1 624 . 1 1 56 56 ASN ND2 N 15 111.400 0.1 . 1 . . . . . . . . 4421 1 625 . 1 1 56 56 ASN HD21 H 1 7.310 0.01 . 2 . . . . . . . . 4421 1 626 . 1 1 56 56 ASN HD22 H 1 6.980 0.01 . 2 . . . . . . . . 4421 1 627 . 1 1 57 57 HIS N N 15 114.500 0.1 . 1 . . . . . . . . 4421 1 628 . 1 1 57 57 HIS H H 1 8.060 0.01 . 1 . . . . . . . . 4421 1 629 . 1 1 57 57 HIS CA C 13 57.900 0.1 . 1 . . . . . . . . 4421 1 630 . 1 1 57 57 HIS HA H 1 4.240 0.01 . 1 . . . . . . . . 4421 1 631 . 1 1 57 57 HIS CB C 13 29.900 0.1 . 1 . . . . . . . . 4421 1 632 . 1 1 57 57 HIS HB3 H 1 2.360 0.01 . 1 . . . . . . . . 4421 1 633 . 1 1 57 57 HIS HB2 H 1 2.070 0.01 . 1 . . . . . . . . 4421 1 634 . 1 1 57 57 HIS HD2 H 1 6.560 0.01 . 1 . . . . . . . . 4421 1 635 . 1 1 57 57 HIS HE1 H 1 7.940 0.01 . 1 . . . . . . . . 4421 1 636 . 1 1 58 58 VAL N N 15 116.900 0.1 . 1 . . . . . . . . 4421 1 637 . 1 1 58 58 VAL H H 1 8.310 0.01 . 1 . . . . . . . . 4421 1 638 . 1 1 58 58 VAL CA C 13 63.200 0.1 . 1 . . . . . . . . 4421 1 639 . 1 1 58 58 VAL HA H 1 3.570 0.01 . 1 . . . . . . . . 4421 1 640 . 1 1 58 58 VAL CB C 13 29.600 0.1 . 1 . . . . . . . . 4421 1 641 . 1 1 58 58 VAL HB H 1 1.910 0.01 . 1 . . . . . . . . 4421 1 642 . 1 1 58 58 VAL CG1 C 13 20.800 0.1 . 1 . . . . . . . . 4421 1 643 . 1 1 58 58 VAL HG11 H 1 0.230 0.01 . 2 . . . . . . . . 4421 1 644 . 1 1 58 58 VAL HG12 H 1 0.230 0.01 . 2 . . . . . . . . 4421 1 645 . 1 1 58 58 VAL HG13 H 1 0.230 0.01 . 2 . . . . . . . . 4421 1 646 . 1 1 58 58 VAL CG2 C 13 18.800 0.1 . 1 . . . . . . . . 4421 1 647 . 1 1 58 58 VAL HG21 H 1 -0.270 0.01 . 2 . . . . . . . . 4421 1 648 . 1 1 58 58 VAL HG22 H 1 -0.270 0.01 . 2 . . . . . . . . 4421 1 649 . 1 1 58 58 VAL HG23 H 1 -0.270 0.01 . 2 . . . . . . . . 4421 1 650 . 1 1 59 59 TRP N N 15 120.100 0.1 . 1 . . . . . . . . 4421 1 651 . 1 1 59 59 TRP H H 1 7.890 0.01 . 1 . . . . . . . . 4421 1 652 . 1 1 59 59 TRP CA C 13 60.500 0.1 . 1 . . . . . . . . 4421 1 653 . 1 1 59 59 TRP HA H 1 4.530 0.01 . 1 . . . . . . . . 4421 1 654 . 1 1 59 59 TRP CB C 13 29.300 0.1 . 1 . . . . . . . . 4421 1 655 . 1 1 59 59 TRP HB3 H 1 3.200 0.01 . 1 . . . . . . . . 4421 1 656 . 1 1 59 59 TRP HB2 H 1 3.530 0.01 . 1 . . . . . . . . 4421 1 657 . 1 1 59 59 TRP HD1 H 1 7.230 0.01 . 1 . . . . . . . . 4421 1 658 . 1 1 59 59 TRP NE1 N 15 128.800 0.1 . 1 . . . . . . . . 4421 1 659 . 1 1 59 59 TRP HE1 H 1 10.040 0.01 . 1 . . . . . . . . 4421 1 660 . 1 1 59 59 TRP HE3 H 1 7.820 0.01 . 1 . . . . . . . . 4421 1 661 . 1 1 59 59 TRP HZ2 H 1 6.530 0.01 . 2 . . . . . . . . 4421 1 662 . 1 1 59 59 TRP HZ3 H 1 6.530 0.01 . 2 . . . . . . . . 4421 1 663 . 1 1 59 59 TRP HH2 H 1 6.780 0.01 . 1 . . . . . . . . 4421 1 664 . 1 1 60 60 GLY N N 15 107.800 0.1 . 1 . . . . . . . . 4421 1 665 . 1 1 60 60 GLY H H 1 7.860 0.01 . 1 . . . . . . . . 4421 1 666 . 1 1 60 60 GLY CA C 13 44.100 0.1 . 1 . . . . . . . . 4421 1 667 . 1 1 60 60 GLY HA2 H 1 4.300 0.01 . 2 . . . . . . . . 4421 1 668 . 1 1 60 60 GLY HA3 H 1 4.010 0.01 . 2 . . . . . . . . 4421 1 669 . 1 1 61 61 THR N N 15 110.900 0.1 . 1 . . . . . . . . 4421 1 670 . 1 1 61 61 THR H H 1 8.080 0.01 . 1 . . . . . . . . 4421 1 671 . 1 1 61 61 THR CA C 13 60.500 0.1 . 1 . . . . . . . . 4421 1 672 . 1 1 61 61 THR HA H 1 4.460 0.01 . 1 . . . . . . . . 4421 1 673 . 1 1 61 61 THR CB C 13 68.200 0.1 . 1 . . . . . . . . 4421 1 674 . 1 1 61 61 THR HB H 1 4.310 0.01 . 1 . . . . . . . . 4421 1 675 . 1 1 61 61 THR CG2 C 13 20.000 0.1 . 1 . . . . . . . . 4421 1 676 . 1 1 61 61 THR HG21 H 1 1.200 0.01 . 1 . . . . . . . . 4421 1 677 . 1 1 61 61 THR HG22 H 1 1.200 0.01 . 1 . . . . . . . . 4421 1 678 . 1 1 61 61 THR HG23 H 1 1.200 0.01 . 1 . . . . . . . . 4421 1 679 . 1 1 62 62 ASN N N 15 119.800 0.1 . 1 . . . . . . . . 4421 1 680 . 1 1 62 62 ASN H H 1 8.520 0.01 . 1 . . . . . . . . 4421 1 681 . 1 1 62 62 ASN CA C 13 52.200 0.1 . 1 . . . . . . . . 4421 1 682 . 1 1 62 62 ASN HA H 1 4.740 0.01 . 1 . . . . . . . . 4421 1 683 . 1 1 62 62 ASN CB C 13 37.300 0.1 . 1 . . . . . . . . 4421 1 684 . 1 1 62 62 ASN HB3 H 1 2.880 0.01 . 1 . . . . . . . . 4421 1 685 . 1 1 62 62 ASN HB2 H 1 2.880 0.01 . 1 . . . . . . . . 4421 1 686 . 1 1 62 62 ASN ND2 N 15 112.500 0.1 . 1 . . . . . . . . 4421 1 687 . 1 1 62 62 ASN HD21 H 1 7.640 0.01 . 2 . . . . . . . . 4421 1 688 . 1 1 62 62 ASN HD22 H 1 6.950 0.01 . 2 . . . . . . . . 4421 1 689 . 1 1 63 63 VAL N N 15 117.000 0.1 . 1 . . . . . . . . 4421 1 690 . 1 1 63 63 VAL H H 1 7.580 0.01 . 1 . . . . . . . . 4421 1 691 . 1 1 63 63 VAL CA C 13 60.200 0.1 . 1 . . . . . . . . 4421 1 692 . 1 1 63 63 VAL HA H 1 4.210 0.01 . 1 . . . . . . . . 4421 1 693 . 1 1 63 63 VAL CB C 13 32.100 0.1 . 1 . . . . . . . . 4421 1 694 . 1 1 63 63 VAL HB H 1 2.000 0.01 . 1 . . . . . . . . 4421 1 695 . 1 1 63 63 VAL CG1 C 13 18.600 0.1 . 2 . . . . . . . . 4421 1 696 . 1 1 63 63 VAL HG11 H 1 0.830 0.01 . 2 . . . . . . . . 4421 1 697 . 1 1 63 63 VAL HG12 H 1 0.830 0.01 . 2 . . . . . . . . 4421 1 698 . 1 1 63 63 VAL HG13 H 1 0.830 0.01 . 2 . . . . . . . . 4421 1 699 . 1 1 63 63 VAL CG2 C 13 19.700 0.1 . 2 . . . . . . . . 4421 1 700 . 1 1 63 63 VAL HG21 H 1 0.870 0.01 . 2 . . . . . . . . 4421 1 701 . 1 1 63 63 VAL HG22 H 1 0.870 0.01 . 2 . . . . . . . . 4421 1 702 . 1 1 63 63 VAL HG23 H 1 0.870 0.01 . 2 . . . . . . . . 4421 1 703 . 1 1 64 64 TYR N N 15 124.000 0.1 . 1 . . . . . . . . 4421 1 704 . 1 1 64 64 TYR H H 1 8.440 0.01 . 1 . . . . . . . . 4421 1 705 . 1 1 64 64 TYR CA C 13 56.800 0.1 . 1 . . . . . . . . 4421 1 706 . 1 1 64 64 TYR HA H 1 4.580 0.01 . 1 . . . . . . . . 4421 1 707 . 1 1 64 64 TYR CB C 13 36.900 0.1 . 1 . . . . . . . . 4421 1 708 . 1 1 64 64 TYR HB3 H 1 3.010 0.01 . 2 . . . . . . . . 4421 1 709 . 1 1 64 64 TYR HB2 H 1 2.950 0.01 . 2 . . . . . . . . 4421 1 710 . 1 1 64 64 TYR HD1 H 1 7.100 0.01 . 1 . . . . . . . . 4421 1 711 . 1 1 64 64 TYR HD2 H 1 7.100 0.01 . 1 . . . . . . . . 4421 1 712 . 1 1 64 64 TYR HE1 H 1 6.820 0.01 . 1 . . . . . . . . 4421 1 713 . 1 1 64 64 TYR HE2 H 1 6.820 0.01 . 1 . . . . . . . . 4421 1 714 . 1 1 65 65 VAL N N 15 122.200 0.1 . 1 . . . . . . . . 4421 1 715 . 1 1 65 65 VAL H H 1 7.450 0.01 . 1 . . . . . . . . 4421 1 716 . 1 1 65 65 VAL CA C 13 59.500 0.1 . 1 . . . . . . . . 4421 1 717 . 1 1 65 65 VAL HA H 1 4.060 0.01 . 1 . . . . . . . . 4421 1 718 . 1 1 65 65 VAL CB C 13 32.800 0.1 . 1 . . . . . . . . 4421 1 719 . 1 1 65 65 VAL HB H 1 1.770 0.01 . 1 . . . . . . . . 4421 1 720 . 1 1 65 65 VAL CG1 C 13 18.600 0.1 . 2 . . . . . . . . 4421 1 721 . 1 1 65 65 VAL HG11 H 1 0.570 0.01 . 2 . . . . . . . . 4421 1 722 . 1 1 65 65 VAL HG12 H 1 0.570 0.01 . 2 . . . . . . . . 4421 1 723 . 1 1 65 65 VAL HG13 H 1 0.570 0.01 . 2 . . . . . . . . 4421 1 724 . 1 1 65 65 VAL CG2 C 13 20.000 0.1 . 2 . . . . . . . . 4421 1 725 . 1 1 65 65 VAL HG21 H 1 0.610 0.01 . 2 . . . . . . . . 4421 1 726 . 1 1 65 65 VAL HG22 H 1 0.610 0.01 . 2 . . . . . . . . 4421 1 727 . 1 1 65 65 VAL HG23 H 1 0.610 0.01 . 2 . . . . . . . . 4421 1 728 . 1 1 66 66 GLU N N 15 122.000 0.1 . 1 . . . . . . . . 4421 1 729 . 1 1 66 66 GLU H H 1 8.290 0.01 . 1 . . . . . . . . 4421 1 730 . 1 1 66 66 GLU CA C 13 54.700 0.1 . 1 . . . . . . . . 4421 1 731 . 1 1 66 66 GLU HA H 1 4.290 0.01 . 1 . . . . . . . . 4421 1 732 . 1 1 66 66 GLU CB C 13 29.400 0.1 . 1 . . . . . . . . 4421 1 733 . 1 1 66 66 GLU HB3 H 1 2.190 0.01 . 2 . . . . . . . . 4421 1 734 . 1 1 66 66 GLU HB2 H 1 1.990 0.01 . 2 . . . . . . . . 4421 1 735 . 1 1 66 66 GLU CG C 13 35.000 0.1 . 1 . . . . . . . . 4421 1 736 . 1 1 66 66 GLU HG2 H 1 2.340 0.01 . 1 . . . . . . . . 4421 1 737 . 1 1 66 66 GLU HG3 H 1 2.340 0.01 . 1 . . . . . . . . 4421 1 738 . 1 1 67 67 ASP N N 15 122.900 0.1 . 1 . . . . . . . . 4421 1 739 . 1 1 67 67 ASP H H 1 8.670 0.01 . 1 . . . . . . . . 4421 1 740 . 1 1 67 67 ASP CA C 13 55.800 0.1 . 1 . . . . . . . . 4421 1 741 . 1 1 67 67 ASP HA H 1 4.220 0.01 . 1 . . . . . . . . 4421 1 742 . 1 1 67 67 ASP CB C 13 38.900 0.1 . 1 . . . . . . . . 4421 1 743 . 1 1 67 67 ASP HB3 H 1 2.700 0.01 . 2 . . . . . . . . 4421 1 744 . 1 1 67 67 ASP HB2 H 1 2.630 0.01 . 2 . . . . . . . . 4421 1 745 . 1 1 68 68 ARG N N 15 116.700 0.1 . 1 . . . . . . . . 4421 1 746 . 1 1 68 68 ARG H H 1 8.350 0.01 . 1 . . . . . . . . 4421 1 747 . 1 1 68 68 ARG CA C 13 56.300 0.1 . 1 . . . . . . . . 4421 1 748 . 1 1 68 68 ARG HA H 1 4.350 0.01 . 1 . . . . . . . . 4421 1 749 . 1 1 68 68 ARG CB C 13 28.200 0.1 . 1 . . . . . . . . 4421 1 750 . 1 1 68 68 ARG HB3 H 1 1.950 0.01 . 1 . . . . . . . . 4421 1 751 . 1 1 68 68 ARG HB2 H 1 1.950 0.01 . 1 . . . . . . . . 4421 1 752 . 1 1 68 68 ARG CG C 13 25.600 0.1 . 1 . . . . . . . . 4421 1 753 . 1 1 68 68 ARG HG2 H 1 1.650 0.01 . 1 . . . . . . . . 4421 1 754 . 1 1 68 68 ARG HG3 H 1 1.650 0.01 . 1 . . . . . . . . 4421 1 755 . 1 1 68 68 ARG CD C 13 42.000 0.1 . 1 . . . . . . . . 4421 1 756 . 1 1 68 68 ARG HD2 H 1 3.210 0.01 . 1 . . . . . . . . 4421 1 757 . 1 1 68 68 ARG HD3 H 1 3.210 0.01 . 1 . . . . . . . . 4421 1 758 . 1 1 69 69 THR N N 15 116.300 0.1 . 1 . . . . . . . . 4421 1 759 . 1 1 69 69 THR H H 1 7.840 0.01 . 1 . . . . . . . . 4421 1 760 . 1 1 69 69 THR CA C 13 64.800 0.1 . 1 . . . . . . . . 4421 1 761 . 1 1 69 69 THR HA H 1 3.990 0.01 . 1 . . . . . . . . 4421 1 762 . 1 1 69 69 THR CB C 13 67.900 0.1 . 1 . . . . . . . . 4421 1 763 . 1 1 69 69 THR HB H 1 3.990 0.01 . 1 . . . . . . . . 4421 1 764 . 1 1 69 69 THR CG2 C 13 20.500 0.1 . 1 . . . . . . . . 4421 1 765 . 1 1 69 69 THR HG21 H 1 1.030 0.01 . 1 . . . . . . . . 4421 1 766 . 1 1 69 69 THR HG22 H 1 1.030 0.01 . 1 . . . . . . . . 4421 1 767 . 1 1 69 69 THR HG23 H 1 1.030 0.01 . 1 . . . . . . . . 4421 1 768 . 1 1 70 70 VAL N N 15 120.300 0.1 . 1 . . . . . . . . 4421 1 769 . 1 1 70 70 VAL H H 1 7.750 0.01 . 1 . . . . . . . . 4421 1 770 . 1 1 70 70 VAL CA C 13 65.700 0.1 . 1 . . . . . . . . 4421 1 771 . 1 1 70 70 VAL HA H 1 3.560 0.01 . 1 . . . . . . . . 4421 1 772 . 1 1 70 70 VAL CB C 13 30.300 0.1 . 1 . . . . . . . . 4421 1 773 . 1 1 70 70 VAL HB H 1 2.160 0.01 . 1 . . . . . . . . 4421 1 774 . 1 1 70 70 VAL CG1 C 13 21.300 0.1 . 1 . . . . . . . . 4421 1 775 . 1 1 70 70 VAL HG11 H 1 0.780 0.01 . 2 . . . . . . . . 4421 1 776 . 1 1 70 70 VAL HG12 H 1 0.780 0.01 . 2 . . . . . . . . 4421 1 777 . 1 1 70 70 VAL HG13 H 1 0.780 0.01 . 2 . . . . . . . . 4421 1 778 . 1 1 70 70 VAL CG2 C 13 20.700 0.1 . 1 . . . . . . . . 4421 1 779 . 1 1 70 70 VAL HG21 H 1 0.980 0.01 . 2 . . . . . . . . 4421 1 780 . 1 1 70 70 VAL HG22 H 1 0.980 0.01 . 2 . . . . . . . . 4421 1 781 . 1 1 70 70 VAL HG23 H 1 0.980 0.01 . 2 . . . . . . . . 4421 1 782 . 1 1 71 71 ASP N N 15 118.100 0.1 . 1 . . . . . . . . 4421 1 783 . 1 1 71 71 ASP H H 1 7.810 0.01 . 1 . . . . . . . . 4421 1 784 . 1 1 71 71 ASP CA C 13 56.700 0.1 . 1 . . . . . . . . 4421 1 785 . 1 1 71 71 ASP HA H 1 4.260 0.01 . 1 . . . . . . . . 4421 1 786 . 1 1 71 71 ASP CB C 13 39.300 0.1 . 1 . . . . . . . . 4421 1 787 . 1 1 71 71 ASP HB3 H 1 2.790 0.01 . 1 . . . . . . . . 4421 1 788 . 1 1 71 71 ASP HB2 H 1 2.870 0.01 . 1 . . . . . . . . 4421 1 789 . 1 1 72 72 VAL N N 15 119.200 0.1 . 1 . . . . . . . . 4421 1 790 . 1 1 72 72 VAL H H 1 8.040 0.01 . 1 . . . . . . . . 4421 1 791 . 1 1 72 72 VAL CA C 13 65.100 0.1 . 1 . . . . . . . . 4421 1 792 . 1 1 72 72 VAL HA H 1 3.660 0.01 . 1 . . . . . . . . 4421 1 793 . 1 1 72 72 VAL CB C 13 30.600 0.1 . 1 . . . . . . . . 4421 1 794 . 1 1 72 72 VAL HB H 1 2.180 0.01 . 1 . . . . . . . . 4421 1 795 . 1 1 72 72 VAL CG1 C 13 21.200 0.1 . 1 . . . . . . . . 4421 1 796 . 1 1 72 72 VAL HG11 H 1 1.070 0.01 . 2 . . . . . . . . 4421 1 797 . 1 1 72 72 VAL HG12 H 1 1.070 0.01 . 2 . . . . . . . . 4421 1 798 . 1 1 72 72 VAL HG13 H 1 1.070 0.01 . 2 . . . . . . . . 4421 1 799 . 1 1 72 72 VAL CG2 C 13 18.700 0.1 . 1 . . . . . . . . 4421 1 800 . 1 1 72 72 VAL HG21 H 1 0.620 0.01 . 2 . . . . . . . . 4421 1 801 . 1 1 72 72 VAL HG22 H 1 0.620 0.01 . 2 . . . . . . . . 4421 1 802 . 1 1 72 72 VAL HG23 H 1 0.620 0.01 . 2 . . . . . . . . 4421 1 803 . 1 1 73 73 HIS N N 15 117.900 0.01 . 1 . . . . . . . . 4421 1 804 . 1 1 73 73 HIS H H 1 7.690 0.01 . 1 . . . . . . . . 4421 1 805 . 1 1 73 73 HIS CA C 13 59.700 0.1 . 1 . . . . . . . . 4421 1 806 . 1 1 73 73 HIS HA H 1 4.380 0.01 . 1 . . . . . . . . 4421 1 807 . 1 1 73 73 HIS CB C 13 27.600 0.1 . 1 . . . . . . . . 4421 1 808 . 1 1 73 73 HIS HB3 H 1 3.160 0.01 . 1 . . . . . . . . 4421 1 809 . 1 1 73 73 HIS HB2 H 1 3.300 0.01 . 1 . . . . . . . . 4421 1 810 . 1 1 73 73 HIS HD2 H 1 7.440 0.01 . 1 . . . . . . . . 4421 1 811 . 1 1 73 73 HIS HE1 H 1 8.090 0.01 . 1 . . . . . . . . 4421 1 812 . 1 1 74 74 ILE N N 15 122.500 0.1 . 1 . . . . . . . . 4421 1 813 . 1 1 74 74 ILE H H 1 8.730 0.01 . 1 . . . . . . . . 4421 1 814 . 1 1 74 74 ILE CA C 13 61.900 0.1 . 1 . . . . . . . . 4421 1 815 . 1 1 74 74 ILE HA H 1 3.840 0.01 . 1 . . . . . . . . 4421 1 816 . 1 1 74 74 ILE CB C 13 33.700 0.1 . 1 . . . . . . . . 4421 1 817 . 1 1 74 74 ILE HB H 1 2.190 0.01 . 1 . . . . . . . . 4421 1 818 . 1 1 74 74 ILE CG1 C 13 25.800 0.1 . 2 . . . . . . . . 4421 1 819 . 1 1 74 74 ILE HG12 H 1 1.380 0.01 . 1 . . . . . . . . 4421 1 820 . 1 1 74 74 ILE HG13 H 1 0.720 0.01 . 1 . . . . . . . . 4421 1 821 . 1 1 74 74 ILE CG2 C 13 14.800 0.1 . 2 . . . . . . . . 4421 1 822 . 1 1 74 74 ILE HG21 H 1 0.690 0.01 . 1 . . . . . . . . 4421 1 823 . 1 1 74 74 ILE HG22 H 1 0.690 0.01 . 1 . . . . . . . . 4421 1 824 . 1 1 74 74 ILE HG23 H 1 0.690 0.01 . 1 . . . . . . . . 4421 1 825 . 1 1 74 74 ILE CD1 C 13 9.100 0.1 . 1 . . . . . . . . 4421 1 826 . 1 1 74 74 ILE HD11 H 1 0.410 0.01 . 1 . . . . . . . . 4421 1 827 . 1 1 74 74 ILE HD12 H 1 0.410 0.01 . 1 . . . . . . . . 4421 1 828 . 1 1 74 74 ILE HD13 H 1 0.410 0.01 . 1 . . . . . . . . 4421 1 829 . 1 1 75 75 ARG N N 15 120.100 0.1 . 1 . . . . . . . . 4421 1 830 . 1 1 75 75 ARG H H 1 8.030 0.01 . 1 . . . . . . . . 4421 1 831 . 1 1 75 75 ARG CA C 13 59.100 0.1 . 1 . . . . . . . . 4421 1 832 . 1 1 75 75 ARG HA H 1 4.140 0.01 . 1 . . . . . . . . 4421 1 833 . 1 1 75 75 ARG CB C 13 28.500 0.1 . 1 . . . . . . . . 4421 1 834 . 1 1 75 75 ARG HB3 H 1 2.080 0.01 . 1 . . . . . . . . 4421 1 835 . 1 1 75 75 ARG HB2 H 1 2.080 0.01 . 1 . . . . . . . . 4421 1 836 . 1 1 75 75 ARG CG C 13 26.600 0.1 . 1 . . . . . . . . 4421 1 837 . 1 1 75 75 ARG HG2 H 1 1.930 0.01 . 2 . . . . . . . . 4421 1 838 . 1 1 75 75 ARG HG3 H 1 1.720 0.01 . 2 . . . . . . . . 4421 1 839 . 1 1 75 75 ARG CD C 13 42.500 0.1 . 1 . . . . . . . . 4421 1 840 . 1 1 75 75 ARG HD2 H 1 3.290 0.01 . 2 . . . . . . . . 4421 1 841 . 1 1 75 75 ARG HD3 H 1 3.340 0.01 . 2 . . . . . . . . 4421 1 842 . 1 1 76 76 ARG N N 15 119.100 0.1 . 1 . . . . . . . . 4421 1 843 . 1 1 76 76 ARG H H 1 8.140 0.01 . 1 . . . . . . . . 4421 1 844 . 1 1 76 76 ARG CA C 13 58.700 0.1 . 1 . . . . . . . . 4421 1 845 . 1 1 76 76 ARG HA H 1 4.120 0.01 . 1 . . . . . . . . 4421 1 846 . 1 1 76 76 ARG CB C 13 29.300 0.1 . 1 . . . . . . . . 4421 1 847 . 1 1 76 76 ARG HB3 H 1 1.970 0.01 . 1 . . . . . . . . 4421 1 848 . 1 1 76 76 ARG HB2 H 1 2.130 0.01 . 1 . . . . . . . . 4421 1 849 . 1 1 76 76 ARG CG C 13 26.600 0.1 . 1 . . . . . . . . 4421 1 850 . 1 1 76 76 ARG HG2 H 1 1.880 0.01 . 2 . . . . . . . . 4421 1 851 . 1 1 76 76 ARG HG3 H 1 1.670 0.01 . 2 . . . . . . . . 4421 1 852 . 1 1 76 76 ARG CD C 13 42.600 0.1 . 1 . . . . . . . . 4421 1 853 . 1 1 76 76 ARG HD2 H 1 3.130 0.01 . 2 . . . . . . . . 4421 1 854 . 1 1 76 76 ARG HD3 H 1 3.000 0.01 . 2 . . . . . . . . 4421 1 855 . 1 1 77 77 LEU N N 15 123.400 0.1 . 1 . . . . . . . . 4421 1 856 . 1 1 77 77 LEU H H 1 8.800 0.01 . 1 . . . . . . . . 4421 1 857 . 1 1 77 77 LEU CA C 13 57.000 0.1 . 1 . . . . . . . . 4421 1 858 . 1 1 77 77 LEU HA H 1 4.220 0.01 . 1 . . . . . . . . 4421 1 859 . 1 1 77 77 LEU CB C 13 40.400 0.1 . 1 . . . . . . . . 4421 1 860 . 1 1 77 77 LEU HB3 H 1 2.430 0.01 . 1 . . . . . . . . 4421 1 861 . 1 1 77 77 LEU HB2 H 1 1.630 0.01 . 1 . . . . . . . . 4421 1 862 . 1 1 77 77 LEU CG C 13 26.300 0.1 . 1 . . . . . . . . 4421 1 863 . 1 1 77 77 LEU HG H 1 1.680 0.01 . 1 . . . . . . . . 4421 1 864 . 1 1 77 77 LEU CD1 C 13 22.600 0.1 . 1 . . . . . . . . 4421 1 865 . 1 1 77 77 LEU HD11 H 1 1.150 0.01 . 2 . . . . . . . . 4421 1 866 . 1 1 77 77 LEU HD12 H 1 1.150 0.01 . 2 . . . . . . . . 4421 1 867 . 1 1 77 77 LEU HD13 H 1 1.150 0.01 . 2 . . . . . . . . 4421 1 868 . 1 1 77 77 LEU CD2 C 13 24.800 0.1 . 1 . . . . . . . . 4421 1 869 . 1 1 77 77 LEU HD21 H 1 1.110 0.01 . 2 . . . . . . . . 4421 1 870 . 1 1 77 77 LEU HD22 H 1 1.110 0.01 . 2 . . . . . . . . 4421 1 871 . 1 1 77 77 LEU HD23 H 1 1.110 0.01 . 2 . . . . . . . . 4421 1 872 . 1 1 78 78 ARG N N 15 117.200 0.1 . 1 . . . . . . . . 4421 1 873 . 1 1 78 78 ARG H H 1 8.720 0.01 . 1 . . . . . . . . 4421 1 874 . 1 1 78 78 ARG CA C 13 60.500 0.1 . 1 . . . . . . . . 4421 1 875 . 1 1 78 78 ARG HA H 1 3.730 0.01 . 1 . . . . . . . . 4421 1 876 . 1 1 78 78 ARG CB C 13 28.800 0.1 . 1 . . . . . . . . 4421 1 877 . 1 1 78 78 ARG HB3 H 1 2.130 0.01 . 1 . . . . . . . . 4421 1 878 . 1 1 78 78 ARG HB2 H 1 2.070 0.01 . 1 . . . . . . . . 4421 1 879 . 1 1 78 78 ARG CG C 13 28.600 0.1 . 1 . . . . . . . . 4421 1 880 . 1 1 78 78 ARG HG2 H 1 2.010 0.01 . 2 . . . . . . . . 4421 1 881 . 1 1 78 78 ARG HG3 H 1 1.690 0.01 . 2 . . . . . . . . 4421 1 882 . 1 1 78 78 ARG CD C 13 42.800 0.1 . 1 . . . . . . . . 4421 1 883 . 1 1 78 78 ARG HD2 H 1 3.330 0.01 . 1 . . . . . . . . 4421 1 884 . 1 1 78 78 ARG HD3 H 1 3.330 0.01 . 1 . . . . . . . . 4421 1 885 . 1 1 78 78 ARG NE N 15 84.200 0.1 . 1 . . . . . . . . 4421 1 886 . 1 1 78 78 ARG HE H 1 6.610 0.01 . 1 . . . . . . . . 4421 1 887 . 1 1 79 79 LYS N N 15 116.100 0.1 . 1 . . . . . . . . 4421 1 888 . 1 1 79 79 LYS H H 1 7.920 0.01 . 1 . . . . . . . . 4421 1 889 . 1 1 79 79 LYS CA C 13 57.400 0.1 . 1 . . . . . . . . 4421 1 890 . 1 1 79 79 LYS HA H 1 4.190 0.01 . 1 . . . . . . . . 4421 1 891 . 1 1 79 79 LYS CB C 13 30.200 0.1 . 1 . . . . . . . . 4421 1 892 . 1 1 79 79 LYS HB3 H 1 2.030 0.01 . 1 . . . . . . . . 4421 1 893 . 1 1 79 79 LYS HB2 H 1 2.030 0.01 . 1 . . . . . . . . 4421 1 894 . 1 1 79 79 LYS CG C 13 23.100 0.1 . 1 . . . . . . . . 4421 1 895 . 1 1 79 79 LYS HG2 H 1 1.620 0.01 . 1 . . . . . . . . 4421 1 896 . 1 1 79 79 LYS HG3 H 1 1.620 0.01 . 1 . . . . . . . . 4421 1 897 . 1 1 79 79 LYS CD C 13 26.900 0.1 . 1 . . . . . . . . 4421 1 898 . 1 1 79 79 LYS HD2 H 1 1.780 0.01 . 1 . . . . . . . . 4421 1 899 . 1 1 79 79 LYS HD3 H 1 1.780 0.01 . 1 . . . . . . . . 4421 1 900 . 1 1 79 79 LYS CE C 13 40.700 0.1 . 1 . . . . . . . . 4421 1 901 . 1 1 79 79 LYS HE2 H 1 3.050 0.01 . 1 . . . . . . . . 4421 1 902 . 1 1 79 79 LYS HE3 H 1 3.050 0.01 . 1 . . . . . . . . 4421 1 903 . 1 1 80 80 ALA N N 15 121.000 0.1 . 1 . . . . . . . . 4421 1 904 . 1 1 80 80 ALA H H 1 7.950 0.01 . 1 . . . . . . . . 4421 1 905 . 1 1 80 80 ALA CA C 13 53.000 0.1 . 1 . . . . . . . . 4421 1 906 . 1 1 80 80 ALA HA H 1 4.360 0.01 . 1 . . . . . . . . 4421 1 907 . 1 1 80 80 ALA CB C 13 17.500 0.1 . 1 . . . . . . . . 4421 1 908 . 1 1 80 80 ALA HB1 H 1 1.740 0.01 . 1 . . . . . . . . 4421 1 909 . 1 1 80 80 ALA HB2 H 1 1.740 0.01 . 1 . . . . . . . . 4421 1 910 . 1 1 80 80 ALA HB3 H 1 1.740 0.01 . 1 . . . . . . . . 4421 1 911 . 1 1 81 81 LEU N N 15 112.800 0.1 . 1 . . . . . . . . 4421 1 912 . 1 1 81 81 LEU H H 1 7.670 0.01 . 1 . . . . . . . . 4421 1 913 . 1 1 81 81 LEU CA C 13 53.200 0.1 . 1 . . . . . . . . 4421 1 914 . 1 1 81 81 LEU HA H 1 4.500 0.01 . 1 . . . . . . . . 4421 1 915 . 1 1 81 81 LEU CB C 13 41.600 0.1 . 1 . . . . . . . . 4421 1 916 . 1 1 81 81 LEU HB3 H 1 1.670 0.01 . 1 . . . . . . . . 4421 1 917 . 1 1 81 81 LEU HB2 H 1 1.770 0.01 . 1 . . . . . . . . 4421 1 918 . 1 1 81 81 LEU CG C 13 25.000 0.1 . 1 . . . . . . . . 4421 1 919 . 1 1 81 81 LEU HG H 1 2.020 0.01 . 1 . . . . . . . . 4421 1 920 . 1 1 81 81 LEU CD1 C 13 24.700 0.1 . 1 . . . . . . . . 4421 1 921 . 1 1 81 81 LEU HD11 H 1 0.850 0.01 . 1 . . . . . . . . 4421 1 922 . 1 1 81 81 LEU HD12 H 1 0.850 0.01 . 1 . . . . . . . . 4421 1 923 . 1 1 81 81 LEU HD13 H 1 0.850 0.01 . 1 . . . . . . . . 4421 1 924 . 1 1 81 81 LEU CD2 C 13 21.700 0.1 . 1 . . . . . . . . 4421 1 925 . 1 1 81 81 LEU HD21 H 1 0.850 0.01 . 1 . . . . . . . . 4421 1 926 . 1 1 81 81 LEU HD22 H 1 0.850 0.01 . 1 . . . . . . . . 4421 1 927 . 1 1 81 81 LEU HD23 H 1 0.850 0.01 . 1 . . . . . . . . 4421 1 928 . 1 1 82 82 GLU N N 15 122.700 0.1 . 1 . . . . . . . . 4421 1 929 . 1 1 82 82 GLU H H 1 7.720 0.01 . 1 . . . . . . . . 4421 1 930 . 1 1 82 82 GLU CA C 13 59.300 0.1 . 1 . . . . . . . . 4421 1 931 . 1 1 82 82 GLU HA H 1 4.430 0.01 . 1 . . . . . . . . 4421 1 932 . 1 1 82 82 GLU CB C 13 27.300 0.1 . 1 . . . . . . . . 4421 1 933 . 1 1 82 82 GLU HB3 H 1 2.330 0.01 . 1 . . . . . . . . 4421 1 934 . 1 1 82 82 GLU HB2 H 1 2.180 0.01 . 1 . . . . . . . . 4421 1 935 . 1 1 82 82 GLU CG C 13 35.600 0.1 . 1 . . . . . . . . 4421 1 936 . 1 1 82 82 GLU HG2 H 1 2.820 0.01 . 2 . . . . . . . . 4421 1 937 . 1 1 82 82 GLU HG3 H 1 2.260 0.01 . 2 . . . . . . . . 4421 1 938 . 1 1 83 83 PRO CA C 13 66.200 0.1 . 1 . . . . . . . . 4421 1 939 . 1 1 83 83 PRO HA H 1 4.380 0.01 . 1 . . . . . . . . 4421 1 940 . 1 1 83 83 PRO CB C 13 29.900 0.1 . 1 . . . . . . . . 4421 1 941 . 1 1 83 83 PRO HB3 H 1 2.490 0.01 . 2 . . . . . . . . 4421 1 942 . 1 1 83 83 PRO HB2 H 1 1.810 0.01 . 2 . . . . . . . . 4421 1 943 . 1 1 83 83 PRO CG C 13 26.900 0.1 . 1 . . . . . . . . 4421 1 944 . 1 1 83 83 PRO HG2 H 1 2.250 0.01 . 2 . . . . . . . . 4421 1 945 . 1 1 83 83 PRO HG3 H 1 2.090 0.01 . 2 . . . . . . . . 4421 1 946 . 1 1 83 83 PRO CD C 13 49.600 0.1 . 1 . . . . . . . . 4421 1 947 . 1 1 83 83 PRO HD3 H 1 3.910 0.01 . 2 . . . . . . . . 4421 1 948 . 1 1 83 83 PRO HD2 H 1 3.650 0.01 . 2 . . . . . . . . 4421 1 949 . 1 1 84 84 GLY N N 15 104.700 0.1 . 1 . . . . . . . . 4421 1 950 . 1 1 84 84 GLY H H 1 8.680 0.01 . 1 . . . . . . . . 4421 1 951 . 1 1 84 84 GLY CA C 13 43.700 0.1 . 1 . . . . . . . . 4421 1 952 . 1 1 84 84 GLY HA2 H 1 4.430 0.01 . 2 . . . . . . . . 4421 1 953 . 1 1 84 84 GLY HA3 H 1 3.850 0.01 . 2 . . . . . . . . 4421 1 954 . 1 1 85 85 GLY N N 15 107.600 0.1 . 1 . . . . . . . . 4421 1 955 . 1 1 85 85 GLY H H 1 8.460 0.01 . 1 . . . . . . . . 4421 1 956 . 1 1 85 85 GLY CA C 13 44.300 0.1 . 1 . . . . . . . . 4421 1 957 . 1 1 85 85 GLY HA2 H 1 4.070 0.01 . 1 . . . . . . . . 4421 1 958 . 1 1 85 85 GLY HA3 H 1 4.070 0.01 . 1 . . . . . . . . 4421 1 959 . 1 1 86 86 HIS N N 15 116.300 0.1 . 1 . . . . . . . . 4421 1 960 . 1 1 86 86 HIS H H 1 7.410 0.01 . 1 . . . . . . . . 4421 1 961 . 1 1 86 86 HIS CA C 13 58.500 0.1 . 1 . . . . . . . . 4421 1 962 . 1 1 86 86 HIS HA H 1 4.270 0.01 . 1 . . . . . . . . 4421 1 963 . 1 1 86 86 HIS CB C 13 29.900 0.1 . 1 . . . . . . . . 4421 1 964 . 1 1 86 86 HIS HB3 H 1 3.650 0.01 . 1 . . . . . . . . 4421 1 965 . 1 1 86 86 HIS HB2 H 1 3.100 0.01 . 1 . . . . . . . . 4421 1 966 . 1 1 86 86 HIS HD2 H 1 7.360 0.01 . 1 . . . . . . . . 4421 1 967 . 1 1 87 87 ASP N N 15 199.900 0.1 . 1 . . . . . . . . 4421 1 968 . 1 1 87 87 ASP H H 1 9.400 0.01 . 1 . . . . . . . . 4421 1 969 . 1 1 87 87 ASP CA C 13 55.700 0.1 . 1 . . . . . . . . 4421 1 970 . 1 1 87 87 ASP HA H 1 3.980 0.01 . 1 . . . . . . . . 4421 1 971 . 1 1 87 87 ASP CB C 13 38.100 0.1 . 1 . . . . . . . . 4421 1 972 . 1 1 87 87 ASP HB3 H 1 3.080 0.01 . 1 . . . . . . . . 4421 1 973 . 1 1 87 87 ASP HB2 H 1 2.420 0.01 . 1 . . . . . . . . 4421 1 974 . 1 1 88 88 ARG N N 15 115.700 0.1 . 1 . . . . . . . . 4421 1 975 . 1 1 88 88 ARG H H 1 6.990 0.01 . 1 . . . . . . . . 4421 1 976 . 1 1 88 88 ARG CA C 13 56.000 0.1 . 1 . . . . . . . . 4421 1 977 . 1 1 88 88 ARG HA H 1 4.070 0.01 . 1 . . . . . . . . 4421 1 978 . 1 1 88 88 ARG CB C 13 28.500 0.1 . 1 . . . . . . . . 4421 1 979 . 1 1 88 88 ARG HB3 H 1 1.620 0.01 . 2 . . . . . . . . 4421 1 980 . 1 1 88 88 ARG HB2 H 1 1.420 0.01 . 2 . . . . . . . . 4421 1 981 . 1 1 88 88 ARG CG C 13 25.400 0.1 . 1 . . . . . . . . 4421 1 982 . 1 1 88 88 ARG HG2 H 1 1.580 0.01 . 2 . . . . . . . . 4421 1 983 . 1 1 88 88 ARG HG3 H 1 1.490 0.01 . 2 . . . . . . . . 4421 1 984 . 1 1 88 88 ARG CD C 13 41.900 0.1 . 1 . . . . . . . . 4421 1 985 . 1 1 88 88 ARG HD2 H 1 3.100 0.01 . 2 . . . . . . . . 4421 1 986 . 1 1 88 88 ARG HD3 H 1 2.950 0.01 . 2 . . . . . . . . 4421 1 987 . 1 1 88 88 ARG NE N 15 84.500 0.1 . 1 . . . . . . . . 4421 1 988 . 1 1 88 88 ARG HE H 1 7.180 0.01 . 1 . . . . . . . . 4421 1 989 . 1 1 89 89 MET N N 15 115.700 0.1 . 1 . . . . . . . . 4421 1 990 . 1 1 89 89 MET H H 1 7.570 0.01 . 1 . . . . . . . . 4421 1 991 . 1 1 89 89 MET CA C 13 56.300 0.1 . 1 . . . . . . . . 4421 1 992 . 1 1 89 89 MET HA H 1 4.250 0.01 . 1 . . . . . . . . 4421 1 993 . 1 1 89 89 MET CB C 13 33.000 0.1 . 1 . . . . . . . . 4421 1 994 . 1 1 89 89 MET HB3 H 1 1.200 0.01 . 1 . . . . . . . . 4421 1 995 . 1 1 89 89 MET HB2 H 1 1.670 0.01 . 1 . . . . . . . . 4421 1 996 . 1 1 89 89 MET CG C 13 32.300 0.1 . 1 . . . . . . . . 4421 1 997 . 1 1 89 89 MET HG2 H 1 2.380 0.01 . 2 . . . . . . . . 4421 1 998 . 1 1 89 89 MET HG3 H 1 2.360 0.01 . 2 . . . . . . . . 4421 1 999 . 1 1 89 89 MET CE C 13 17.200 0.1 . 1 . . . . . . . . 4421 1 1000 . 1 1 89 89 MET HE1 H 1 2.000 0.01 . 1 . . . . . . . . 4421 1 1001 . 1 1 89 89 MET HE2 H 1 2.000 0.01 . 1 . . . . . . . . 4421 1 1002 . 1 1 89 89 MET HE3 H 1 2.000 0.01 . 1 . . . . . . . . 4421 1 1003 . 1 1 90 90 VAL N N 15 116.200 0.1 . 1 . . . . . . . . 4421 1 1004 . 1 1 90 90 VAL H H 1 7.170 0.01 . 1 . . . . . . . . 4421 1 1005 . 1 1 90 90 VAL CA C 13 60.500 0.1 . 1 . . . . . . . . 4421 1 1006 . 1 1 90 90 VAL HA H 1 3.970 0.01 . 1 . . . . . . . . 4421 1 1007 . 1 1 90 90 VAL CB C 13 29.900 0.1 . 1 . . . . . . . . 4421 1 1008 . 1 1 90 90 VAL HB H 1 2.240 0.01 . 1 . . . . . . . . 4421 1 1009 . 1 1 90 90 VAL CG1 C 13 19.100 0.1 . 1 . . . . . . . . 4421 1 1010 . 1 1 90 90 VAL HG11 H 1 0.890 0.01 . 2 . . . . . . . . 4421 1 1011 . 1 1 90 90 VAL HG12 H 1 0.890 0.01 . 2 . . . . . . . . 4421 1 1012 . 1 1 90 90 VAL HG13 H 1 0.890 0.01 . 2 . . . . . . . . 4421 1 1013 . 1 1 90 90 VAL CG2 C 13 20.200 0.1 . 1 . . . . . . . . 4421 1 1014 . 1 1 90 90 VAL HG21 H 1 0.760 0.01 . 2 . . . . . . . . 4421 1 1015 . 1 1 90 90 VAL HG22 H 1 0.760 0.01 . 2 . . . . . . . . 4421 1 1016 . 1 1 90 90 VAL HG23 H 1 0.760 0.01 . 2 . . . . . . . . 4421 1 1017 . 1 1 91 91 GLN N N 15 128.300 0.1 . 1 . . . . . . . . 4421 1 1018 . 1 1 91 91 GLN H H 1 9.330 0.01 . 1 . . . . . . . . 4421 1 1019 . 1 1 91 91 GLN CA C 13 54.100 0.1 . 1 . . . . . . . . 4421 1 1020 . 1 1 91 91 GLN HA H 1 4.700 0.01 . 1 . . . . . . . . 4421 1 1021 . 1 1 91 91 GLN CB C 13 28.600 0.1 . 1 . . . . . . . . 4421 1 1022 . 1 1 91 91 GLN HB3 H 1 1.990 0.01 . 1 . . . . . . . . 4421 1 1023 . 1 1 91 91 GLN HB2 H 1 1.990 0.01 . 1 . . . . . . . . 4421 1 1024 . 1 1 91 91 GLN HG2 H 1 2.350 0.1 . 1 . . . . . . . . 4421 1 1025 . 1 1 91 91 GLN HG3 H 1 2.350 0.01 . 1 . . . . . . . . 4421 1 1026 . 1 1 91 91 GLN NE2 N 15 109.800 0.1 . 1 . . . . . . . . 4421 1 1027 . 1 1 91 91 GLN HE21 H 1 7.300 0.01 . 2 . . . . . . . . 4421 1 1028 . 1 1 91 91 GLN HE22 H 1 7.000 0.01 . 2 . . . . . . . . 4421 1 1029 . 1 1 92 92 THR N N 15 120.600 0.1 . 1 . . . . . . . . 4421 1 1030 . 1 1 92 92 THR H H 1 9.090 0.01 . 1 . . . . . . . . 4421 1 1031 . 1 1 92 92 THR CA C 13 61.400 0.1 . 1 . . . . . . . . 4421 1 1032 . 1 1 92 92 THR HA H 1 4.450 0.01 . 1 . . . . . . . . 4421 1 1033 . 1 1 92 92 THR CB C 13 68.300 0.1 . 1 . . . . . . . . 4421 1 1034 . 1 1 92 92 THR HB H 1 4.190 0.01 . 1 . . . . . . . . 4421 1 1035 . 1 1 92 92 THR CG2 C 13 21.200 0.1 . 1 . . . . . . . . 4421 1 1036 . 1 1 92 92 THR HG21 H 1 1.160 0.01 . 1 . . . . . . . . 4421 1 1037 . 1 1 92 92 THR HG22 H 1 1.160 0.01 . 1 . . . . . . . . 4421 1 1038 . 1 1 92 92 THR HG23 H 1 1.160 0.01 . 1 . . . . . . . . 4421 1 1039 . 1 1 93 93 VAL N N 15 129.700 0.1 . 1 . . . . . . . . 4421 1 1040 . 1 1 93 93 VAL H H 1 8.740 0.01 . 1 . . . . . . . . 4421 1 1041 . 1 1 93 93 VAL CA C 13 60.100 0.1 . 1 . . . . . . . . 4421 1 1042 . 1 1 93 93 VAL HA H 1 4.170 0.01 . 1 . . . . . . . . 4421 1 1043 . 1 1 93 93 VAL CB C 13 30.100 0.1 . 1 . . . . . . . . 4421 1 1044 . 1 1 93 93 VAL HB H 1 1.610 0.01 . 1 . . . . . . . . 4421 1 1045 . 1 1 93 93 VAL CG1 C 13 19.600 0.1 . 1 . . . . . . . . 4421 1 1046 . 1 1 93 93 VAL HG11 H 1 0.760 0.01 . 2 . . . . . . . . 4421 1 1047 . 1 1 93 93 VAL HG12 H 1 0.760 0.01 . 2 . . . . . . . . 4421 1 1048 . 1 1 93 93 VAL HG13 H 1 0.760 0.01 . 2 . . . . . . . . 4421 1 1049 . 1 1 93 93 VAL CG2 C 13 18.600 0.1 . 1 . . . . . . . . 4421 1 1050 . 1 1 93 93 VAL HG21 H 1 0.850 0.01 . 2 . . . . . . . . 4421 1 1051 . 1 1 93 93 VAL HG22 H 1 0.850 0.01 . 2 . . . . . . . . 4421 1 1052 . 1 1 93 93 VAL HG23 H 1 0.850 0.01 . 2 . . . . . . . . 4421 1 1053 . 1 1 94 94 ARG N N 15 127.000 0.1 . 1 . . . . . . . . 4421 1 1054 . 1 1 94 94 ARG H H 1 8.970 0.01 . 1 . . . . . . . . 4421 1 1055 . 1 1 94 94 ARG CA C 13 57.000 0.1 . 1 . . . . . . . . 4421 1 1056 . 1 1 94 94 ARG HA H 1 3.950 0.01 . 1 . . . . . . . . 4421 1 1057 . 1 1 94 94 ARG CB C 13 27.900 0.1 . 1 . . . . . . . . 4421 1 1058 . 1 1 94 94 ARG HB3 H 1 3.270 0.01 . 2 . . . . . . . . 4421 1 1059 . 1 1 94 94 ARG HB2 H 1 1.680 0.01 . 2 . . . . . . . . 4421 1 1060 . 1 1 95 95 GLY CA C 13 44.600 0.1 . 1 . . . . . . . . 4421 1 1061 . 1 1 95 95 GLY HA2 H 1 4.270 0.01 . 2 . . . . . . . . 4421 1 1062 . 1 1 95 95 GLY HA3 H 1 3.860 0.01 . 2 . . . . . . . . 4421 1 1063 . 1 1 96 96 THR N N 15 112.500 0.1 . 1 . . . . . . . . 4421 1 1064 . 1 1 96 96 THR H H 1 8.100 0.01 . 1 . . . . . . . . 4421 1 1065 . 1 1 96 96 THR CA C 13 62.200 0.1 . 1 . . . . . . . . 4421 1 1066 . 1 1 96 96 THR HA H 1 4.480 0.01 . 1 . . . . . . . . 4421 1 1067 . 1 1 96 96 THR CB C 13 69.600 0.1 . 1 . . . . . . . . 4421 1 1068 . 1 1 96 96 THR HB H 1 3.930 0.01 . 1 . . . . . . . . 4421 1 1069 . 1 1 96 96 THR CG2 C 13 20.600 0.1 . 1 . . . . . . . . 4421 1 1070 . 1 1 96 96 THR HG21 H 1 1.170 0.01 . 1 . . . . . . . . 4421 1 1071 . 1 1 96 96 THR HG22 H 1 1.170 0.01 . 1 . . . . . . . . 4421 1 1072 . 1 1 96 96 THR HG23 H 1 1.170 0.01 . 1 . . . . . . . . 4421 1 1073 . 1 1 97 97 GLY N N 15 108.400 0.1 . 1 . . . . . . . . 4421 1 1074 . 1 1 97 97 GLY H H 1 7.870 0.01 . 1 . . . . . . . . 4421 1 1075 . 1 1 97 97 GLY CA C 13 44.500 0.1 . 1 . . . . . . . . 4421 1 1076 . 1 1 97 97 GLY HA2 H 1 4.400 0.01 . 1 . . . . . . . . 4421 1 1077 . 1 1 97 97 GLY HA3 H 1 4.400 0.01 . 1 . . . . . . . . 4421 1 1078 . 1 1 98 98 TYR N N 15 121.300 0.1 . 1 . . . . . . . . 4421 1 1079 . 1 1 98 98 TYR H H 1 9.340 0.01 . 1 . . . . . . . . 4421 1 1080 . 1 1 98 98 TYR CA C 13 56.100 0.1 . 1 . . . . . . . . 4421 1 1081 . 1 1 98 98 TYR HA H 1 5.750 0.01 . 1 . . . . . . . . 4421 1 1082 . 1 1 98 98 TYR CB C 13 43.400 0.1 . 1 . . . . . . . . 4421 1 1083 . 1 1 98 98 TYR HB3 H 1 3.200 0.01 . 1 . . . . . . . . 4421 1 1084 . 1 1 98 98 TYR HB2 H 1 2.830 0.01 . 1 . . . . . . . . 4421 1 1085 . 1 1 98 98 TYR HD1 H 1 7.030 0.01 . 1 . . . . . . . . 4421 1 1086 . 1 1 98 98 TYR HD2 H 1 7.030 0.01 . 1 . . . . . . . . 4421 1 1087 . 1 1 98 98 TYR HE1 H 1 6.790 0.01 . 1 . . . . . . . . 4421 1 1088 . 1 1 98 98 TYR HE2 H 1 6.790 0.01 . 1 . . . . . . . . 4421 1 1089 . 1 1 99 99 ARG N N 15 119.100 0.1 . 1 . . . . . . . . 4421 1 1090 . 1 1 99 99 ARG H H 1 9.180 0.01 . 1 . . . . . . . . 4421 1 1091 . 1 1 99 99 ARG CA C 13 53.100 0.1 . 1 . . . . . . . . 4421 1 1092 . 1 1 99 99 ARG HA H 1 5.270 0.01 . 1 . . . . . . . . 4421 1 1093 . 1 1 99 99 ARG CB C 13 35.200 0.1 . 1 . . . . . . . . 4421 1 1094 . 1 1 99 99 ARG HB3 H 1 1.620 0.01 . 2 . . . . . . . . 4421 1 1095 . 1 1 99 99 ARG HB2 H 1 1.570 0.01 . 2 . . . . . . . . 4421 1 1096 . 1 1 99 99 ARG CG C 13 25.400 0.1 . 1 . . . . . . . . 4421 1 1097 . 1 1 99 99 ARG HG2 H 1 1.570 0.01 . 2 . . . . . . . . 4421 1 1098 . 1 1 99 99 ARG HG3 H 1 1.310 0.01 . 2 . . . . . . . . 4421 1 1099 . 1 1 99 99 ARG CD C 13 42.800 0.1 . 1 . . . . . . . . 4421 1 1100 . 1 1 99 99 ARG HD2 H 1 3.060 0.01 . 2 . . . . . . . . 4421 1 1101 . 1 1 99 99 ARG HD3 H 1 2.970 0.01 . 2 . . . . . . . . 4421 1 1102 . 1 1 99 99 ARG NE N 15 122.700 0.1 . 1 . . . . . . . . 4421 1 1103 . 1 1 99 99 ARG HE H 1 6.930 0.01 . 1 . . . . . . . . 4421 1 1104 . 1 1 100 100 PHE N N 15 127.300 0.1 . 1 . . . . . . . . 4421 1 1105 . 1 1 100 100 PHE H H 1 9.570 0.01 . 1 . . . . . . . . 4421 1 1106 . 1 1 100 100 PHE CA C 13 54.200 0.1 . 1 . . . . . . . . 4421 1 1107 . 1 1 100 100 PHE HA H 1 5.520 0.01 . 1 . . . . . . . . 4421 1 1108 . 1 1 100 100 PHE CB C 13 40.700 0.1 . 1 . . . . . . . . 4421 1 1109 . 1 1 100 100 PHE HB3 H 1 3.080 0.01 . 1 . . . . . . . . 4421 1 1110 . 1 1 100 100 PHE HB2 H 1 2.230 0.01 . 1 . . . . . . . . 4421 1 1111 . 1 1 100 100 PHE HD1 H 1 6.690 0.01 . 1 . . . . . . . . 4421 1 1112 . 1 1 100 100 PHE HD2 H 1 6.690 0.01 . 1 . . . . . . . . 4421 1 1113 . 1 1 100 100 PHE HE1 H 1 7.170 0.01 . 1 . . . . . . . . 4421 1 1114 . 1 1 100 100 PHE HE2 H 1 7.170 0.01 . 1 . . . . . . . . 4421 1 1115 . 1 1 100 100 PHE HZ H 1 7.110 0.01 . 1 . . . . . . . . 4421 1 1116 . 1 1 101 101 SER N N 15 121.300 0.1 . 1 . . . . . . . . 4421 1 1117 . 1 1 101 101 SER H H 1 8.900 0.01 . 1 . . . . . . . . 4421 1 1118 . 1 1 101 101 SER CA C 13 54.400 0.1 . 1 . . . . . . . . 4421 1 1119 . 1 1 101 101 SER HA H 1 4.990 0.01 . 1 . . . . . . . . 4421 1 1120 . 1 1 101 101 SER CB C 13 64.100 0.1 . 1 . . . . . . . . 4421 1 1121 . 1 1 101 101 SER HB3 H 1 3.420 0.01 . 1 . . . . . . . . 4421 1 1122 . 1 1 101 101 SER HB2 H 1 3.420 0.01 . 1 . . . . . . . . 4421 1 1123 . 1 1 102 102 THR N N 15 113.700 0.1 . 1 . . . . . . . . 4421 1 1124 . 1 1 102 102 THR H H 1 8.710 0.01 . 1 . . . . . . . . 4421 1 1125 . 1 1 102 102 THR CA C 13 60.500 0.1 . 1 . . . . . . . . 4421 1 1126 . 1 1 102 102 THR HA H 1 4.230 0.01 . 1 . . . . . . . . 4421 1 1127 . 1 1 102 102 THR CB C 13 67.900 0.1 . 1 . . . . . . . . 4421 1 1128 . 1 1 102 102 THR HB H 1 4.490 0.01 . 1 . . . . . . . . 4421 1 1129 . 1 1 102 102 THR CG2 C 13 20.900 0.1 . 1 . . . . . . . . 4421 1 1130 . 1 1 102 102 THR HG21 H 1 1.310 0.01 . 1 . . . . . . . . 4421 1 1131 . 1 1 102 102 THR HG22 H 1 1.310 0.01 . 1 . . . . . . . . 4421 1 1132 . 1 1 102 102 THR HG23 H 1 1.310 0.01 . 1 . . . . . . . . 4421 1 1133 . 1 1 103 103 ARG N N 15 123.300 0.1 . 1 . . . . . . . . 4421 1 1134 . 1 1 103 103 ARG H H 1 8.430 0.01 . 1 . . . . . . . . 4421 1 1135 . 1 1 103 103 ARG CA C 13 54.400 0.1 . 1 . . . . . . . . 4421 1 1136 . 1 1 103 103 ARG HA H 1 4.300 0.01 . 1 . . . . . . . . 4421 1 1137 . 1 1 103 103 ARG CB C 13 28.900 0.1 . 1 . . . . . . . . 4421 1 1138 . 1 1 103 103 ARG HB3 H 1 1.750 0.01 . 2 . . . . . . . . 4421 1 1139 . 1 1 103 103 ARG HB2 H 1 1.690 0.01 . 2 . . . . . . . . 4421 1 1140 . 1 1 103 103 ARG CG C 13 25.500 0.01 . 1 . . . . . . . . 4421 1 1141 . 1 1 103 103 ARG HG2 H 1 1.560 0.1 . 2 . . . . . . . . 4421 1 1142 . 1 1 103 103 ARG HG3 H 1 1.520 0.01 . 2 . . . . . . . . 4421 1 1143 . 1 1 103 103 ARG CD C 13 42.100 0.1 . 1 . . . . . . . . 4421 1 1144 . 1 1 103 103 ARG HD2 H 1 3.140 0.01 . 1 . . . . . . . . 4421 1 1145 . 1 1 103 103 ARG HD3 H 1 3.140 0.01 . 1 . . . . . . . . 4421 1 1146 . 1 1 104 104 PHE N N 15 126.500 0.1 . 1 . . . . . . . . 4421 1 1147 . 1 1 104 104 PHE H H 1 7.560 0.01 . 1 . . . . . . . . 4421 1 1148 . 1 1 104 104 PHE CA C 13 57.000 0.1 . 1 . . . . . . . . 4421 1 1149 . 1 1 104 104 PHE HA H 1 4.260 0.01 . 1 . . . . . . . . 4421 1 1150 . 1 1 104 104 PHE CB C 13 28.600 0.1 . 1 . . . . . . . . 4421 1 1151 . 1 1 104 104 PHE HB3 H 1 2.960 0.01 . 1 . . . . . . . . 4421 1 1152 . 1 1 104 104 PHE HB2 H 1 2.960 0.01 . 1 . . . . . . . . 4421 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 193 4421 1 1 194 4421 1 stop_ save_