data_19559 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19559 _Entry.Title ; Backbone resonance assignments of Bcl-2/xL ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-10-15 _Entry.Accession_date 2013-10-15 _Entry.Last_release_date 2014-02-12 _Entry.Original_release_date 2014-02-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Melanie Schwarten . . . 19559 2 Peixiang Ma . . . 19559 3 Matthias Stoldt . . . 19559 4 Dieter Willbold . . . 19559 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19559 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institute of Structural Biochemistry (ICS-6)' . 19559 2 . 'Institute of Physical Biology' . 19559 3 . 'Neurologisch Klinik, Heinrich-Heine-Universitaet Duesseldorf' . 19559 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19559 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 237 19559 '15N chemical shifts' 126 19559 '1H chemical shifts' 126 19559 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 . . 2014-02-12 2013-10-15 original author . 19559 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19559 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24240096 _Citation.Full_citation . _Citation.Title 'Interaction of Bcl-2 with the Autophagy-related GABAA Receptor-associated Protein (GABARAP): BIOPHYSICAL CHARACTERIZATION AND FUNCTIONAL IMPLICATIONS.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 288 _Citation.Journal_issue 52 _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 37204 _Citation.Page_last 37215 _Citation.Year 2013 _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 Peixiang Ma . . . 19559 1 2 Melanie Schwarten . . . 19559 1 3 Lars Schneider . . . 19559 1 4 Alexandra Boeske . . . 19559 1 5 Nadine Henke . . . 19559 1 6 Dmitrij Lisak . . . 19559 1 7 Stephan Weber . . . 19559 1 8 Jeannine Mohrluder . . . 19559 1 9 Matthias Stoldt . . . 19559 1 10 Birgit Strodel . . . 19559 1 11 Axel Methner . . . 19559 1 12 Silke Hoffmann . . . 19559 1 13 Oliver Weiergraber . H. . 19559 1 14 Dieter Willbold . . . 19559 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19559 _Assembly.ID 1 _Assembly.Name MS1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 19387.5379 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 Bcl-2/xL 1 $Bcl-2_xL A . yes native no no . . 'Bcl-2/Bcl-xL chimera' 19559 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Bcl-2_xL _Entity.Sf_category entity _Entity.Sf_framecode Bcl-2_xL _Entity.Entry_ID 19559 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Bcl-2_xL _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GMAHAGRTGYDNREIVMKYI HYKLSQRGYEWDAGDDVEEN RTEAPEGTESEVVHLTLRQA GDDFSRRYRRDFAEMSSQLH LTPFTARGRFATVVEELFRD GVNWGRIVAFFEFGGVMCVE SVNREMSPLVDNIALWMTEY LNRHLHTWIQDNGGWDAFVE LYGPSMR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 167 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'A56T, G70R' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 19387.5379 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Bcl-2/Bcl-xL chimera' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 yes UniProt P10415 . P10415 . . . . . . . . . . . . . . 19559 1 2 no PDB 1G5M . "Human Bcl-2, Isoform 1" . . . . . 99.40 166 98.80 98.80 5.47e-117 . . . . 19559 1 3 no PDB 1GJH . "Human Bcl-2, Isoform 2" . . . . . 99.40 166 100.00 100.00 6.54e-119 . . . . 19559 1 4 no PDB 1YSW . "Solution Structure Of The Anti-Apoptotic Protein Bcl-2 Complexed With An Acyl-Sulfonamide-Based Ligand" . . . . . 98.20 164 100.00 100.00 2.54e-117 . . . . 19559 1 5 no PDB 2O21 . "Solution Structure Of The Anti-apoptotic Protein Bcl-2 In Complex With An Acyl-sulfonamide-based Ligand" . . . . . 98.20 164 100.00 100.00 2.54e-117 . . . . 19559 1 6 no PDB 2O22 . "Solution Structure Of The Anti-Apoptotic Protein Bcl-2 In Complex With An Acyl-Sulfonamide-Based Ligand" . . . . . 98.20 164 100.00 100.00 2.54e-117 . . . . 19559 1 7 no PDB 4AQ3 . "Human Bcl-2 With Phenylacylsulfonamide Inhibitor" . . . . . 99.40 169 98.80 98.80 5.62e-117 . . . . 19559 1 8 no PDB 4IEH . "Crystal Structure Of Human Bcl-2 In Complex With A Small Molecule Inhibitor Targeting Bcl-2 Bh3 Domain Interactions" . . . . . 99.40 169 100.00 100.00 7.91e-119 . . . . 19559 1 9 no PDB 4LVT . "Bcl_2-navitoclax (abt-263) Complex" . . . . . 99.40 166 99.40 99.40 4.68e-118 . . . . 19559 1 10 no PDB 4LXD . "Bcl_2-navitoclax Analog (without Thiophenyl) Complex" . . . . . 99.40 166 99.40 99.40 4.68e-118 . . . . 19559 1 11 no PDB 4MAN . "Bcl_2-navitoclax Analog (with Indole) Complex" . . . . . 99.40 166 100.00 100.00 6.54e-119 . . . . 19559 1 12 no PDB 5AGW . "Bcl-2 Alpha Beta-1 Complex" . . . . . 99.40 166 100.00 100.00 6.54e-119 . . . . 19559 1 13 no PDB 5AGX . "Bcl-2 Alpha Beta-1 Linear Complex" . . . . . 99.40 166 100.00 100.00 6.54e-119 . . . . 19559 1 14 no DBJ BAC81344 . "Bcl-2 [Canis lupus familiaris]" . . . . . 69.46 153 98.28 100.00 4.88e-78 . . . . 19559 1 15 no GB AAY60777 . "B-cell CLL/lymphoma 2 [Bos taurus]" . . . . . 62.87 209 98.10 99.05 3.42e-70 . . . . 19559 1 16 no GB ABS57368 . "B-cell CLL/lymphoma 2 [Sus scrofa]" . . . . . 52.69 97 100.00 100.00 3.26e-57 . . . . 19559 1 17 no GB AET11880 . "Bcl2 protein [Cavia porcellus]" . . . . . 55.09 95 98.91 100.00 3.57e-58 . . . . 19559 1 18 no GB EFB24546 . "hypothetical protein PANDA_005875, partial [Ailuropoda melanoleuca]" . . . . . 62.28 119 100.00 100.00 6.17e-70 . . . . 19559 1 19 no GB ELR45759 . "Apoptosis regulator Bcl-2, partial [Bos mutus]" . . . . . 60.48 183 99.01 100.00 8.95e-67 . . . . 19559 1 20 no REF XP_003734715 . "PREDICTED: LOW QUALITY PROTEIN: apoptosis regulator Bcl-2 [Callithrix jacchus]" . . . . . 63.47 166 98.11 98.11 1.55e-70 . . . . 19559 1 21 no REF XP_006756883 . "PREDICTED: apoptosis regulator Bcl-2, partial [Myotis davidii]" . . . . . 70.66 157 97.46 98.31 2.51e-78 . . . . 19559 1 22 no REF XP_010634580 . "PREDICTED: apoptosis regulator Bcl-2, partial [Fukomys damarensis]" . . . . . 62.28 117 100.00 100.00 3.57e-69 . . . . 19559 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 . GLY . 19559 1 2 . MET . 19559 1 3 . ALA . 19559 1 4 . HIS . 19559 1 5 . ALA . 19559 1 6 . GLY . 19559 1 7 . ARG . 19559 1 8 . THR . 19559 1 9 . GLY . 19559 1 10 . TYR . 19559 1 11 . ASP . 19559 1 12 . ASN . 19559 1 13 . ARG . 19559 1 14 . GLU . 19559 1 15 . ILE . 19559 1 16 . VAL . 19559 1 17 . MET . 19559 1 18 . LYS . 19559 1 19 . TYR . 19559 1 20 . ILE . 19559 1 21 . HIS . 19559 1 22 . TYR . 19559 1 23 . LYS . 19559 1 24 . LEU . 19559 1 25 . SER . 19559 1 26 . GLN . 19559 1 27 . ARG . 19559 1 28 . GLY . 19559 1 29 . TYR . 19559 1 30 . GLU . 19559 1 31 . TRP . 19559 1 32 . ASP . 19559 1 33 . ALA . 19559 1 34 . GLY . 19559 1 35 . ASP . 19559 1 36 . ASP . 19559 1 37 . VAL . 19559 1 38 . GLU . 19559 1 39 . GLU . 19559 1 40 . ASN . 19559 1 41 . ARG . 19559 1 42 . THR . 19559 1 43 . GLU . 19559 1 44 . ALA . 19559 1 45 . PRO . 19559 1 46 . GLU . 19559 1 47 . GLY . 19559 1 48 . THR . 19559 1 49 . GLU . 19559 1 50 . SER . 19559 1 51 . GLU . 19559 1 52 . VAL . 19559 1 53 . VAL . 19559 1 54 . HIS . 19559 1 55 . LEU . 19559 1 56 . THR . 19559 1 57 . LEU . 19559 1 58 . ARG . 19559 1 59 . GLN . 19559 1 60 . ALA . 19559 1 61 . GLY . 19559 1 62 . ASP . 19559 1 63 . ASP . 19559 1 64 . PHE . 19559 1 65 . SER . 19559 1 66 . ARG . 19559 1 67 . ARG . 19559 1 68 . TYR . 19559 1 69 . ARG . 19559 1 70 . ARG . 19559 1 71 . ASP . 19559 1 72 . PHE . 19559 1 73 . ALA . 19559 1 74 . GLU . 19559 1 75 . MET . 19559 1 76 . SER . 19559 1 77 . SER . 19559 1 78 . GLN . 19559 1 79 . LEU . 19559 1 80 . HIS . 19559 1 81 . LEU . 19559 1 82 . THR . 19559 1 83 . PRO . 19559 1 84 . PHE . 19559 1 85 . THR . 19559 1 86 . ALA . 19559 1 87 . ARG . 19559 1 88 . GLY . 19559 1 89 . ARG . 19559 1 90 . PHE . 19559 1 91 . ALA . 19559 1 92 . THR . 19559 1 93 . VAL . 19559 1 94 . VAL . 19559 1 95 . GLU . 19559 1 96 . GLU . 19559 1 97 . LEU . 19559 1 98 . PHE . 19559 1 99 . ARG . 19559 1 100 . ASP . 19559 1 101 . GLY . 19559 1 102 . VAL . 19559 1 103 . ASN . 19559 1 104 . TRP . 19559 1 105 . GLY . 19559 1 106 . ARG . 19559 1 107 . ILE . 19559 1 108 . VAL . 19559 1 109 . ALA . 19559 1 110 . PHE . 19559 1 111 . PHE . 19559 1 112 . GLU . 19559 1 113 . PHE . 19559 1 114 . GLY . 19559 1 115 . GLY . 19559 1 116 . VAL . 19559 1 117 . MET . 19559 1 118 . CYS . 19559 1 119 . VAL . 19559 1 120 . GLU . 19559 1 121 . SER . 19559 1 122 . VAL . 19559 1 123 . ASN . 19559 1 124 . ARG . 19559 1 125 . GLU . 19559 1 126 . MET . 19559 1 127 . SER . 19559 1 128 . PRO . 19559 1 129 . LEU . 19559 1 130 . VAL . 19559 1 131 . ASP . 19559 1 132 . ASN . 19559 1 133 . ILE . 19559 1 134 . ALA . 19559 1 135 . LEU . 19559 1 136 . TRP . 19559 1 137 . MET . 19559 1 138 . THR . 19559 1 139 . GLU . 19559 1 140 . TYR . 19559 1 141 . LEU . 19559 1 142 . ASN . 19559 1 143 . ARG . 19559 1 144 . HIS . 19559 1 145 . LEU . 19559 1 146 . HIS . 19559 1 147 . THR . 19559 1 148 . TRP . 19559 1 149 . ILE . 19559 1 150 . GLN . 19559 1 151 . ASP . 19559 1 152 . ASN . 19559 1 153 . GLY . 19559 1 154 . GLY . 19559 1 155 . TRP . 19559 1 156 . ASP . 19559 1 157 . ALA . 19559 1 158 . PHE . 19559 1 159 . VAL . 19559 1 160 . GLU . 19559 1 161 . LEU . 19559 1 162 . TYR . 19559 1 163 . GLY . 19559 1 164 . PRO . 19559 1 165 . SER . 19559 1 166 . MET . 19559 1 167 . ARG . 19559 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 . GLY 1 1 19559 1 . MET 2 2 19559 1 . ALA 3 3 19559 1 . HIS 4 4 19559 1 . ALA 5 5 19559 1 . GLY 6 6 19559 1 . ARG 7 7 19559 1 . THR 8 8 19559 1 . GLY 9 9 19559 1 . TYR 10 10 19559 1 . ASP 11 11 19559 1 . ASN 12 12 19559 1 . ARG 13 13 19559 1 . GLU 14 14 19559 1 . ILE 15 15 19559 1 . VAL 16 16 19559 1 . MET 17 17 19559 1 . LYS 18 18 19559 1 . TYR 19 19 19559 1 . ILE 20 20 19559 1 . HIS 21 21 19559 1 . TYR 22 22 19559 1 . LYS 23 23 19559 1 . LEU 24 24 19559 1 . SER 25 25 19559 1 . GLN 26 26 19559 1 . ARG 27 27 19559 1 . GLY 28 28 19559 1 . TYR 29 29 19559 1 . GLU 30 30 19559 1 . TRP 31 31 19559 1 . ASP 32 32 19559 1 . ALA 33 33 19559 1 . GLY 34 34 19559 1 . ASP 35 35 19559 1 . ASP 36 36 19559 1 . VAL 37 37 19559 1 . GLU 38 38 19559 1 . GLU 39 39 19559 1 . ASN 40 40 19559 1 . ARG 41 41 19559 1 . THR 42 42 19559 1 . GLU 43 43 19559 1 . ALA 44 44 19559 1 . PRO 45 45 19559 1 . GLU 46 46 19559 1 . GLY 47 47 19559 1 . THR 48 48 19559 1 . GLU 49 49 19559 1 . SER 50 50 19559 1 . GLU 51 51 19559 1 . VAL 52 52 19559 1 . VAL 53 53 19559 1 . HIS 54 54 19559 1 . LEU 55 55 19559 1 . THR 56 56 19559 1 . LEU 57 57 19559 1 . ARG 58 58 19559 1 . GLN 59 59 19559 1 . ALA 60 60 19559 1 . GLY 61 61 19559 1 . ASP 62 62 19559 1 . ASP 63 63 19559 1 . PHE 64 64 19559 1 . SER 65 65 19559 1 . ARG 66 66 19559 1 . ARG 67 67 19559 1 . TYR 68 68 19559 1 . ARG 69 69 19559 1 . ARG 70 70 19559 1 . ASP 71 71 19559 1 . PHE 72 72 19559 1 . ALA 73 73 19559 1 . GLU 74 74 19559 1 . MET 75 75 19559 1 . SER 76 76 19559 1 . SER 77 77 19559 1 . GLN 78 78 19559 1 . LEU 79 79 19559 1 . HIS 80 80 19559 1 . LEU 81 81 19559 1 . THR 82 82 19559 1 . PRO 83 83 19559 1 . PHE 84 84 19559 1 . THR 85 85 19559 1 . ALA 86 86 19559 1 . ARG 87 87 19559 1 . GLY 88 88 19559 1 . ARG 89 89 19559 1 . PHE 90 90 19559 1 . ALA 91 91 19559 1 . THR 92 92 19559 1 . VAL 93 93 19559 1 . VAL 94 94 19559 1 . GLU 95 95 19559 1 . GLU 96 96 19559 1 . LEU 97 97 19559 1 . PHE 98 98 19559 1 . ARG 99 99 19559 1 . ASP 100 100 19559 1 . GLY 101 101 19559 1 . VAL 102 102 19559 1 . ASN 103 103 19559 1 . TRP 104 104 19559 1 . GLY 105 105 19559 1 . ARG 106 106 19559 1 . ILE 107 107 19559 1 . VAL 108 108 19559 1 . ALA 109 109 19559 1 . PHE 110 110 19559 1 . PHE 111 111 19559 1 . GLU 112 112 19559 1 . PHE 113 113 19559 1 . GLY 114 114 19559 1 . GLY 115 115 19559 1 . VAL 116 116 19559 1 . MET 117 117 19559 1 . CYS 118 118 19559 1 . VAL 119 119 19559 1 . GLU 120 120 19559 1 . SER 121 121 19559 1 . VAL 122 122 19559 1 . ASN 123 123 19559 1 . ARG 124 124 19559 1 . GLU 125 125 19559 1 . MET 126 126 19559 1 . SER 127 127 19559 1 . PRO 128 128 19559 1 . LEU 129 129 19559 1 . VAL 130 130 19559 1 . ASP 131 131 19559 1 . ASN 132 132 19559 1 . ILE 133 133 19559 1 . ALA 134 134 19559 1 . LEU 135 135 19559 1 . TRP 136 136 19559 1 . MET 137 137 19559 1 . THR 138 138 19559 1 . GLU 139 139 19559 1 . TYR 140 140 19559 1 . LEU 141 141 19559 1 . ASN 142 142 19559 1 . ARG 143 143 19559 1 . HIS 144 144 19559 1 . LEU 145 145 19559 1 . HIS 146 146 19559 1 . THR 147 147 19559 1 . TRP 148 148 19559 1 . ILE 149 149 19559 1 . GLN 150 150 19559 1 . ASP 151 151 19559 1 . ASN 152 152 19559 1 . GLY 153 153 19559 1 . GLY 154 154 19559 1 . TRP 155 155 19559 1 . ASP 156 156 19559 1 . ALA 157 157 19559 1 . PHE 158 158 19559 1 . VAL 159 159 19559 1 . GLU 160 160 19559 1 . LEU 161 161 19559 1 . TYR 162 162 19559 1 . GLY 163 163 19559 1 . PRO 164 164 19559 1 . SER 165 165 19559 1 . MET 166 166 19559 1 . ARG 167 167 19559 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 19559 _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 $Bcl-2_xL . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19559 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 19559 _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 $Bcl-2_xL . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . . . . pET-15b . . . . . . 19559 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C-15N_Bcl2_xL _Sample.Sf_category sample _Sample.Sf_framecode 13C-15N_Bcl2_xL _Sample.Entry_ID 19559 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _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 Bcl-2/xL '[U-13C; U-15N]' . . 1 $Bcl-2_xL . . 0.3 . . mM . . . . 19559 1 2 Tris-HCl 'natural abundance' . . . . . . 20.0 . . mM . . . . 19559 1 3 DTT 'natural abundance' . . . . . . 5.0 . . mM . . . . 19559 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19559 _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 'ionic strength' 20.000 . mM 19559 1 pH 7.800 . pH 19559 1 pressure 1.000 . atm 19559 1 temperature 298.000 . K 19559 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 19559 _Software.ID 1 _Software.Name ANALYSIS _Software.Version 2.3 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 19559 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Assignment 19559 1 'Data evaluation' 19559 1 stop_ save_ save_NmrPipe _Software.Sf_category software _Software.Sf_framecode NmrPipe _Software.Entry_ID 19559 _Software.ID 2 _Software.Name NMRPipe _Software.Version 7.9.2013.021.23.09 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NIH 'Laboratory of Chemical Physics, NIDDK, NIH, USA' http://spin.niddk.nih.gov/NMRPipe/ 19559 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Conversion 19559 2 Processing 19559 2 stop_ save_ save_VnmrJ _Software.Sf_category software _Software.Sf_framecode VnmrJ _Software.Entry_ID 19559 _Software.ID 3 _Software.Name VnmrJ _Software.Version 'different ones' _Software.Details 'NMR acquisition and processing software' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Agilent Technologies (formerly Varian)' 'Lake Forest, CA, USA' http://www.varianinc.com/cgi-bin/nav?products/nmr/software/vnmrj 19559 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data recording' 19559 3 'spectrometer operation' 19559 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_900MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 900MHz _NMR_spectrometer.Entry_ID 19559 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_800MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800MHz _NMR_spectrometer.Entry_ID 19559 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_600MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz _NMR_spectrometer.Entry_ID 19559 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 19559 _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 900MHz Varian VNMRS . 900 . . . 19559 1 2 800MHz Varian VNMRS . 800 . . . 19559 1 3 600MHz Varian VNMRS . 600 . . . 19559 1 stop_ save_ save_900_CP _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode 900_CP _NMR_spectrometer_probe.Entry_ID 19559 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer Varian _NMR_spectrometer_probe.Model '900MHz Z-axis PFG triple resonance cold probe' _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter . _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 19559 1 stop_ save_ save_800_CP _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode 800_CP _NMR_spectrometer_probe.Entry_ID 19559 _NMR_spectrometer_probe.ID 2 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer Varian _NMR_spectrometer_probe.Model '800MHz Z-axis PFG triple resonance cold probe' _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter . _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 19559 2 stop_ save_ save_600_RT _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode 600_RT _NMR_spectrometer_probe.Entry_ID 19559 _NMR_spectrometer_probe.ID 3 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer Varian _NMR_spectrometer_probe.Model '600MHz XYZ-axis PFG triple resonance room temperature probe' _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter . _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 19559 3 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19559 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 1 $13C-15N_Bcl2_xL isotropic . . 1 $sample_conditions_1 . . . 1 $900MHz 1 $900_CP . . . . . . . . . . . . . . 19559 1 2 '3D HNCA' no . . . . . . . . . . 1 $13C-15N_Bcl2_xL isotropic . . 1 $sample_conditions_1 . . . 2 $800MHz 2 $800_CP . . . . . . . . . . . . . . 19559 1 3 'CBCACONH (H[N[co[{CA|ca[C]}]]])' no . . . . . . . . . . 1 $13C-15N_Bcl2_xL isotropic . . 1 $sample_conditions_1 . . . 3 $600MHz 3 $600_RT . . . . . . . . . . . . . . 19559 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19559 _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 0.00 na indirect 0.251449530 . . . . . . . . . 19559 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19559 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19559 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_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 19559 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-15N HSQC/HMQC' 1 $13C-15N_Bcl2_xL isotropic 19559 1 2 '3D HNCA' 1 $13C-15N_Bcl2_xL isotropic 19559 1 3 'CBCACONH (H[N[co[{CA|ca[C]}]]])' 1 $13C-15N_Bcl2_xL isotropic 19559 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 5 5 ALA CA C 13 52.702 0.006 . 1 . 417 . . 5 ALA CA . 19559 1 2 . 1 1 5 5 ALA CB C 13 19.216 0.05 . 1 . 418 . . 5 ALA CB . 19559 1 3 . 1 1 6 6 GLY H H 1 8.416 0.002 . 1 . 327 . . 6 GLY H . 19559 1 4 . 1 1 6 6 GLY CA C 13 45.311 0.018 . 1 . 419 . . 6 GLY CA . 19559 1 5 . 1 1 6 6 GLY N N 15 108.981 0.065 . 1 . 328 . . 6 GLY N . 19559 1 6 . 1 1 7 7 ARG H H 1 8.198 0.001 . 1 . 285 . . 7 ARG H . 19559 1 7 . 1 1 7 7 ARG CA C 13 56.251 0.101 . 1 . 397 . . 7 ARG CA . 19559 1 8 . 1 1 7 7 ARG CB C 13 30.776 0.05 . 1 . 350 . . 7 ARG CB . 19559 1 9 . 1 1 7 7 ARG N N 15 121.302 0.05 . 1 . 286 . . 7 ARG N . 19559 1 10 . 1 1 8 8 THR H H 1 8.195 0.003 . 1 . 223 . . 8 THR H . 19559 1 11 . 1 1 8 8 THR CA C 13 62.094 0.027 . 1 . 351 . . 8 THR CA . 19559 1 12 . 1 1 8 8 THR CB C 13 69.951 0.05 . 1 . 348 . . 8 THR CB . 19559 1 13 . 1 1 8 8 THR N N 15 116.163 0.015 . 1 . 224 . . 8 THR N . 19559 1 14 . 1 1 9 9 GLY H H 1 8.289 0.002 . 1 . 221 . . 9 GLY H . 19559 1 15 . 1 1 9 9 GLY CA C 13 45.129 0.02 . 1 . 349 . . 9 GLY CA . 19559 1 16 . 1 1 9 9 GLY N N 15 111.694 0.066 . 1 . 222 . . 9 GLY N . 19559 1 17 . 1 1 10 10 TYR H H 1 8.038 0.002 . 1 . 329 . . 10 TYR H . 19559 1 18 . 1 1 10 10 TYR CA C 13 57.749 0.011 . 1 . 472 . . 10 TYR CA . 19559 1 19 . 1 1 10 10 TYR CB C 13 40.096 0.05 . 1 . 422 . . 10 TYR CB . 19559 1 20 . 1 1 10 10 TYR N N 15 119.509 0.037 . 1 . 330 . . 10 TYR N . 19559 1 21 . 1 1 11 11 ASP H H 1 8.720 0.001 . 1 . 333 . . 11 ASP H . 19559 1 22 . 1 1 11 11 ASP CA C 13 53.308 0.009 . 1 . 359 . . 11 ASP CA . 19559 1 23 . 1 1 11 11 ASP CB C 13 42.753 0.05 . 1 . 473 . . 11 ASP CB . 19559 1 24 . 1 1 11 11 ASP N N 15 123.442 0.049 . 1 . 334 . . 11 ASP N . 19559 1 25 . 1 1 12 12 ASN H H 1 9.004 0.002 . 1 . 231 . . 12 ASN H . 19559 1 26 . 1 1 12 12 ASN CA C 13 56.434 0.059 . 1 . 410 . . 12 ASN CA . 19559 1 27 . 1 1 12 12 ASN CB C 13 38.536 0.05 . 1 . 469 . . 12 ASN CB . 19559 1 28 . 1 1 12 12 ASN N N 15 125.322 0.032 . 1 . 232 . . 12 ASN N . 19559 1 29 . 1 1 13 13 ARG H H 1 8.267 0.002 . 1 . 317 . . 13 ARG H . 19559 1 30 . 1 1 13 13 ARG CA C 13 59.450 0.026 . 1 . 474 . . 13 ARG CA . 19559 1 31 . 1 1 13 13 ARG CB C 13 29.733 0.05 . 1 . 466 . . 13 ARG CB . 19559 1 32 . 1 1 13 13 ARG N N 15 119.951 0.037 . 1 . 318 . . 13 ARG N . 19559 1 33 . 1 1 14 14 GLU H H 1 7.735 0.002 . 1 . 263 . . 14 GLU H . 19559 1 34 . 1 1 14 14 GLU CA C 13 59.498 0.015 . 1 . 380 . . 14 GLU CA . 19559 1 35 . 1 1 14 14 GLU CB C 13 30.154 0.05 . 1 . 467 . . 14 GLU CB . 19559 1 36 . 1 1 14 14 GLU N N 15 120.592 0.051 . 1 . 264 . . 14 GLU N . 19559 1 37 . 1 1 15 15 ILE H H 1 7.856 0.001 . 1 . 297 . . 15 ILE H . 19559 1 38 . 1 1 15 15 ILE CA C 13 65.420 0.021 . 1 . 455 . . 15 ILE CA . 19559 1 39 . 1 1 15 15 ILE CB C 13 38.469 0.05 . 1 . 475 . . 15 ILE CB . 19559 1 40 . 1 1 15 15 ILE N N 15 118.752 0.046 . 1 . 298 . . 15 ILE N . 19559 1 41 . 1 1 16 16 VAL H H 1 7.997 0.002 . 1 . 452 . . 16 VAL H . 19559 1 42 . 1 1 16 16 VAL CA C 13 68.105 0.02 . 1 . 404 . . 16 VAL CA . 19559 1 43 . 1 1 16 16 VAL CB C 13 32.409 0.05 . 1 . 476 . . 16 VAL CB . 19559 1 44 . 1 1 16 16 VAL N N 15 120.357 0.049 . 1 . 453 . . 16 VAL N . 19559 1 45 . 1 1 17 17 MET H H 1 8.815 0.001 . 1 . 307 . . 17 MET H . 19559 1 46 . 1 1 17 17 MET CA C 13 59.029 0.011 . 1 . 335 . . 17 MET CA . 19559 1 47 . 1 1 17 17 MET CB C 13 31.769 0.05 . 1 . 456 . . 17 MET CB . 19559 1 48 . 1 1 17 17 MET N N 15 117.209 0.047 . 1 . 308 . . 17 MET N . 19559 1 49 . 1 1 18 18 LYS H H 1 8.687 0.001 . 1 . 203 . . 18 LYS H . 19559 1 50 . 1 1 18 18 LYS CA C 13 59.800 0.028 . 1 . 336 . . 18 LYS CA . 19559 1 51 . 1 1 18 18 LYS CB C 13 31.653 0.05 . 1 . 470 . . 18 LYS CB . 19559 1 52 . 1 1 18 18 LYS N N 15 118.210 0.061 . 1 . 204 . . 18 LYS N . 19559 1 53 . 1 1 19 19 TYR H H 1 7.899 0.002 . 1 . 325 . . 19 TYR H . 19559 1 54 . 1 1 19 19 TYR CA C 13 62.939 0.053 . 1 . 416 . . 19 TYR CA . 19559 1 55 . 1 1 19 19 TYR CB C 13 39.332 0.05 . 1 . 468 . . 19 TYR CB . 19559 1 56 . 1 1 19 19 TYR N N 15 124.348 0.075 . 1 . 326 . . 19 TYR N . 19559 1 57 . 1 1 20 20 ILE H H 1 8.649 0.003 . 1 . 313 . . 20 ILE H . 19559 1 58 . 1 1 20 20 ILE CA C 13 65.217 0.012 . 1 . 407 . . 20 ILE CA . 19559 1 59 . 1 1 20 20 ILE CB C 13 37.239 0.05 . 1 . 457 . . 20 ILE CB . 19559 1 60 . 1 1 20 20 ILE N N 15 119.950 0.036 . 1 . 314 . . 20 ILE N . 19559 1 61 . 1 1 21 21 HIS H H 1 8.776 0.002 . 1 . 207 . . 21 HIS H . 19559 1 62 . 1 1 21 21 HIS CA C 13 61.835 0.013 . 1 . 364 . . 21 HIS CA . 19559 1 63 . 1 1 21 21 HIS CB C 13 30.876 0.05 . 1 . 460 . . 21 HIS CB . 19559 1 64 . 1 1 21 21 HIS N N 15 118.364 0.045 . 1 . 208 . . 21 HIS N . 19559 1 65 . 1 1 22 22 TYR H H 1 7.854 0.002 . 1 . 239 . . 22 TYR H . 19559 1 66 . 1 1 22 22 TYR CA C 13 61.044 0.004 . 1 . 365 . . 22 TYR CA . 19559 1 67 . 1 1 22 22 TYR CB C 13 37.977 0.05 . 1 . 478 . . 22 TYR CB . 19559 1 68 . 1 1 22 22 TYR N N 15 120.993 0.059 . 1 . 240 . . 22 TYR N . 19559 1 69 . 1 1 23 23 LYS H H 1 8.207 0.003 . 1 . 211 . . 23 LYS H . 19559 1 70 . 1 1 23 23 LYS CA C 13 57.280 0.023 . 1 . 477 . . 23 LYS CA . 19559 1 71 . 1 1 23 23 LYS CB C 13 30.448 0.05 . 1 . 408 . . 23 LYS CB . 19559 1 72 . 1 1 23 23 LYS N N 15 119.798 0.034 . 1 . 212 . . 23 LYS N . 19559 1 73 . 1 1 24 24 LEU H H 1 8.287 0.002 . 1 . 315 . . 24 LEU H . 19559 1 74 . 1 1 24 24 LEU CA C 13 58.011 0.007 . 1 . 409 . . 24 LEU CA . 19559 1 75 . 1 1 24 24 LEU CB C 13 40.513 0.05 . 1 . 479 . . 24 LEU CB . 19559 1 76 . 1 1 24 24 LEU N N 15 117.970 0.074 . 1 . 316 . . 24 LEU N . 19559 1 77 . 1 1 25 25 SER H H 1 8.369 0.002 . 1 . 2 . . 25 SER H . 19559 1 78 . 1 1 25 25 SER CA C 13 61.764 0.004 . 1 . 1 . . 25 SER CA . 19559 1 79 . 1 1 25 25 SER CB C 13 62.374 0.05 . 1 . 480 . . 25 SER CB . 19559 1 80 . 1 1 25 25 SER N N 15 118.859 0.026 . 1 . 3 . . 25 SER N . 19559 1 81 . 1 1 26 26 GLN H H 1 7.752 0.002 . 1 . 6 . . 26 GLN H . 19559 1 82 . 1 1 26 26 GLN CA C 13 58.093 0.013 . 1 . 4 . . 26 GLN CA . 19559 1 83 . 1 1 26 26 GLN CB C 13 29.202 0.05 . 1 . 5 . . 26 GLN CB . 19559 1 84 . 1 1 26 26 GLN N N 15 122.186 0.032 . 1 . 7 . . 26 GLN N . 19559 1 85 . 1 1 27 27 ARG H H 1 7.140 0.003 . 1 . 10 . . 27 ARG H . 19559 1 86 . 1 1 27 27 ARG CA C 13 53.699 0.007 . 1 . 8 . . 27 ARG CA . 19559 1 87 . 1 1 27 27 ARG CB C 13 29.765 0.05 . 1 . 9 . . 27 ARG CB . 19559 1 88 . 1 1 27 27 ARG N N 15 116.960 0.033 . 1 . 11 . . 27 ARG N . 19559 1 89 . 1 1 28 28 GLY H H 1 7.711 0.001 . 1 . 13 . . 28 GLY H . 19559 1 90 . 1 1 28 28 GLY CA C 13 45.628 0.02 . 1 . 12 . . 28 GLY CA . 19559 1 91 . 1 1 28 28 GLY N N 15 108.116 0.058 . 1 . 14 . . 28 GLY N . 19559 1 92 . 1 1 29 29 TYR H H 1 7.754 0.001 . 1 . 16 . . 29 TYR H . 19559 1 93 . 1 1 29 29 TYR CA C 13 56.180 0.014 . 1 . 15 . . 29 TYR CA . 19559 1 94 . 1 1 29 29 TYR CB C 13 39.757 0.05 . 1 . 188 . . 29 TYR CB . 19559 1 95 . 1 1 29 29 TYR N N 15 122.023 0.022 . 1 . 17 . . 29 TYR N . 19559 1 96 . 1 1 30 30 GLU H H 1 8.179 0.002 . 1 . 19 . . 30 GLU H . 19559 1 97 . 1 1 30 30 GLU CA C 13 55.237 0.009 . 1 . 18 . . 30 GLU CA . 19559 1 98 . 1 1 30 30 GLU CB C 13 30.229 0.05 . 1 . 189 . . 30 GLU CB . 19559 1 99 . 1 1 30 30 GLU N N 15 126.529 0.024 . 1 . 20 . . 30 GLU N . 19559 1 100 . 1 1 31 31 TRP H H 1 8.423 0.003 . 1 . 23 . . 31 TRP H . 19559 1 101 . 1 1 31 31 TRP CA C 13 56.302 0.007 . 1 . 21 . . 31 TRP CA . 19559 1 102 . 1 1 31 31 TRP CB C 13 30.701 0.05 . 1 . 22 . . 31 TRP CB . 19559 1 103 . 1 1 31 31 TRP N N 15 127.782 0.053 . 1 . 24 . . 31 TRP N . 19559 1 104 . 1 1 32 32 ASP H H 1 8.099 0.004 . 1 . 27 . . 32 ASP H . 19559 1 105 . 1 1 32 32 ASP CA C 13 53.506 0.007 . 1 . 25 . . 32 ASP CA . 19559 1 106 . 1 1 32 32 ASP CB C 13 41.210 0.05 . 1 . 26 . . 32 ASP CB . 19559 1 107 . 1 1 32 32 ASP N N 15 128.157 0.048 . 1 . 28 . . 32 ASP N . 19559 1 108 . 1 1 33 33 ALA H H 1 7.436 0.05 . 1 . 31 . . 33 ALA H . 19559 1 109 . 1 1 33 33 ALA CA C 13 52.347 0.014 . 1 . 29 . . 33 ALA CA . 19559 1 110 . 1 1 33 33 ALA CB C 13 18.942 0.05 . 1 . 30 . . 33 ALA CB . 19559 1 111 . 1 1 33 33 ALA N N 15 125.776 0.032 . 1 . 32 . . 33 ALA N . 19559 1 112 . 1 1 34 34 GLY H H 1 8.045 0.001 . 1 . 34 . . 34 GLY H . 19559 1 113 . 1 1 34 34 GLY CA C 13 45.236 0.017 . 1 . 33 . . 34 GLY CA . 19559 1 114 . 1 1 34 34 GLY N N 15 107.631 0.051 . 1 . 35 . . 34 GLY N . 19559 1 115 . 1 1 35 35 ASP H H 1 7.998 0.001 . 1 . 37 . . 35 ASP H . 19559 1 116 . 1 1 35 35 ASP CA C 13 54.277 0.004 . 1 . 36 . . 35 ASP CA . 19559 1 117 . 1 1 35 35 ASP CB C 13 41.374 0.05 . 1 . 190 . . 35 ASP CB . 19559 1 118 . 1 1 35 35 ASP N N 15 120.491 0.06 . 1 . 38 . . 35 ASP N . 19559 1 119 . 1 1 36 36 ASP H H 1 8.285 0.001 . 1 . 41 . . 36 ASP H . 19559 1 120 . 1 1 36 36 ASP CA C 13 54.266 0.004 . 1 . 39 . . 36 ASP CA . 19559 1 121 . 1 1 36 36 ASP CB C 13 41.091 0.05 . 1 . 40 . . 36 ASP CB . 19559 1 122 . 1 1 36 36 ASP N N 15 121.164 0.063 . 1 . 42 . . 36 ASP N . 19559 1 123 . 1 1 37 37 VAL H H 1 7.920 0.002 . 1 . 45 . . 37 VAL H . 19559 1 124 . 1 1 37 37 VAL CA C 13 62.346 0.005 . 1 . 43 . . 37 VAL CA . 19559 1 125 . 1 1 37 37 VAL CB C 13 32.619 0.05 . 1 . 44 . . 37 VAL CB . 19559 1 126 . 1 1 37 37 VAL N N 15 120.026 0.041 . 1 . 46 . . 37 VAL N . 19559 1 127 . 1 1 38 38 GLU H H 1 8.334 0.001 . 1 . 48 . . 38 GLU H . 19559 1 128 . 1 1 38 38 GLU CA C 13 56.962 0.014 . 1 . 482 . . 38 GLU CA . 19559 1 129 . 1 1 38 38 GLU CB C 13 30.215 0.05 . 1 . 371 . . 38 GLU CB . 19559 1 130 . 1 1 38 38 GLU N N 15 124.426 0.064 . 1 . 49 . . 38 GLU N . 19559 1 131 . 1 1 39 39 GLU H H 1 8.354 0.002 . 1 . 251 . . 39 GLU H . 19559 1 132 . 1 1 39 39 GLU CA C 13 57.100 0.024 . 1 . 47 . . 39 GLU CA . 19559 1 133 . 1 1 39 39 GLU CB C 13 30.222 0.05 . 1 . 483 . . 39 GLU CB . 19559 1 134 . 1 1 39 39 GLU N N 15 121.870 0.035 . 1 . 252 . . 39 GLU N . 19559 1 135 . 1 1 40 40 ASN H H 1 8.373 0.001 . 1 . 291 . . 40 ASN H . 19559 1 136 . 1 1 40 40 ASN CA C 13 53.226 0.018 . 1 . 481 . . 40 ASN CA . 19559 1 137 . 1 1 40 40 ASN CB C 13 38.656 0.05 . 1 . 484 . . 40 ASN CB . 19559 1 138 . 1 1 40 40 ASN N N 15 119.454 0.05 . 1 . 292 . . 40 ASN N . 19559 1 139 . 1 1 41 41 ARG H H 1 8.164 0.001 . 1 . 217 . . 41 ARG H . 19559 1 140 . 1 1 41 41 ARG CA C 13 56.337 0.05 . 1 . 344 . . 41 ARG CA . 19559 1 141 . 1 1 41 41 ARG N N 15 122.252 0.035 . 1 . 218 . . 41 ARG N . 19559 1 142 . 1 1 45 45 PRO CA C 13 63.201 0.002 . 1 . 376 . . 45 PRO CA . 19559 1 143 . 1 1 45 45 PRO CB C 13 32.069 0.05 . 1 . 377 . . 45 PRO CB . 19559 1 144 . 1 1 46 46 GLU H H 1 8.599 0.002 . 1 . 259 . . 46 GLU H . 19559 1 145 . 1 1 46 46 GLU CA C 13 56.977 0.006 . 1 . 342 . . 46 GLU CA . 19559 1 146 . 1 1 46 46 GLU CB C 13 30.272 0.05 . 1 . 341 . . 46 GLU CB . 19559 1 147 . 1 1 46 46 GLU N N 15 121.618 0.054 . 1 . 260 . . 46 GLU N . 19559 1 148 . 1 1 47 47 GLY H H 1 8.473 0.004 . 1 . 215 . . 47 GLY H . 19559 1 149 . 1 1 47 47 GLY CA C 13 45.495 0.014 . 1 . 343 . . 47 GLY CA . 19559 1 150 . 1 1 47 47 GLY N N 15 110.821 0.038 . 1 . 216 . . 47 GLY N . 19559 1 151 . 1 1 48 48 THR H H 1 8.064 0.01 . 1 . 434 . . 48 THR H . 19559 1 152 . 1 1 48 48 THR CA C 13 62.189 0.042 . 1 . 436 . . 48 THR CA . 19559 1 153 . 1 1 48 48 THR CB C 13 69.825 0.05 . 1 . 440 . . 48 THR CB . 19559 1 154 . 1 1 48 48 THR N N 15 113.653 0.028 . 1 . 435 . . 48 THR N . 19559 1 155 . 1 1 49 49 GLU H H 1 8.291 0.001 . 1 . 287 . . 49 GLU H . 19559 1 156 . 1 1 49 49 GLU CA C 13 56.266 0.05 . 1 . 439 . . 49 GLU CA . 19559 1 157 . 1 1 49 49 GLU N N 15 123.282 0.031 . 1 . 288 . . 49 GLU N . 19559 1 158 . 1 1 56 56 THR H H 1 8.116 0.05 . 1 . 319 . . 56 THR H . 19559 1 159 . 1 1 56 56 THR CA C 13 67.390 0.07 . 1 . 411 . . 56 THR CA . 19559 1 160 . 1 1 56 56 THR N N 15 117.954 0.033 . 1 . 320 . . 56 THR N . 19559 1 161 . 1 1 57 57 LEU H H 1 8.513 0.002 . 1 . 277 . . 57 LEU H . 19559 1 162 . 1 1 57 57 LEU CA C 13 58.735 0.012 . 1 . 393 . . 57 LEU CA . 19559 1 163 . 1 1 57 57 LEU CB C 13 42.094 0.05 . 1 . 406 . . 57 LEU CB . 19559 1 164 . 1 1 57 57 LEU N N 15 124.202 0.053 . 1 . 278 . . 57 LEU N . 19559 1 165 . 1 1 58 58 ARG H H 1 7.890 0.001 . 1 . 311 . . 58 ARG H . 19559 1 166 . 1 1 58 58 ARG CA C 13 59.753 0.031 . 1 . 400 . . 58 ARG CA . 19559 1 167 . 1 1 58 58 ARG CB C 13 29.844 0.05 . 1 . 399 . . 58 ARG CB . 19559 1 168 . 1 1 58 58 ARG N N 15 117.857 0.075 . 1 . 312 . . 58 ARG N . 19559 1 169 . 1 1 59 59 GLN H H 1 7.595 0.003 . 1 . 295 . . 59 GLN H . 19559 1 170 . 1 1 59 59 GLN CA C 13 58.705 0.023 . 1 . 401 . . 59 GLN CA . 19559 1 171 . 1 1 59 59 GLN CB C 13 28.601 0.05 . 1 . 442 . . 59 GLN CB . 19559 1 172 . 1 1 59 59 GLN N N 15 119.170 0.066 . 1 . 296 . . 59 GLN N . 19559 1 173 . 1 1 60 60 ALA H H 1 8.659 0.003 . 1 . 289 . . 60 ALA H . 19559 1 174 . 1 1 60 60 ALA CA C 13 54.992 0.02 . 1 . 361 . . 60 ALA CA . 19559 1 175 . 1 1 60 60 ALA CB C 13 18.990 0.05 . 1 . 360 . . 60 ALA CB . 19559 1 176 . 1 1 60 60 ALA N N 15 123.606 0.063 . 1 . 290 . . 60 ALA N . 19559 1 177 . 1 1 61 61 GLY H H 1 9.177 0.002 . 1 . 233 . . 61 GLY H . 19559 1 178 . 1 1 61 61 GLY CA C 13 47.296 0.012 . 1 . 362 . . 61 GLY CA . 19559 1 179 . 1 1 61 61 GLY N N 15 109.712 0.037 . 1 . 234 . . 61 GLY N . 19559 1 180 . 1 1 62 62 ASP H H 1 8.307 0.003 . 1 . 438 . . 62 ASP H . 19559 1 181 . 1 1 62 62 ASP CA C 13 57.353 0.042 . 1 . 441 . . 62 ASP CA . 19559 1 182 . 1 1 62 62 ASP CB C 13 40.299 0.05 . 1 . 487 . . 62 ASP CB . 19559 1 183 . 1 1 62 62 ASP N N 15 123.089 0.045 . 1 . 437 . . 62 ASP N . 19559 1 184 . 1 1 63 63 ASP H H 1 8.311 0.003 . 1 . 271 . . 63 ASP H . 19559 1 185 . 1 1 63 63 ASP CA C 13 57.661 0.021 . 1 . 486 . . 63 ASP CA . 19559 1 186 . 1 1 63 63 ASP CB C 13 41.509 0.05 . 1 . 488 . . 63 ASP CB . 19559 1 187 . 1 1 63 63 ASP N N 15 120.699 0.053 . 1 . 272 . . 63 ASP N . 19559 1 188 . 1 1 64 64 PHE H H 1 8.423 0.005 . 1 . 305 . . 64 PHE H . 19559 1 189 . 1 1 64 64 PHE CA C 13 61.995 0.018 . 1 . 378 . . 64 PHE CA . 19559 1 190 . 1 1 64 64 PHE CB C 13 39.951 0.05 . 1 . 465 . . 64 PHE CB . 19559 1 191 . 1 1 64 64 PHE N N 15 122.344 0.02 . 1 . 306 . . 64 PHE N . 19559 1 192 . 1 1 65 65 SER H H 1 8.609 0.002 . 1 . 261 . . 65 SER H . 19559 1 193 . 1 1 65 65 SER CA C 13 61.573 0.027 . 1 . 379 . . 65 SER CA . 19559 1 194 . 1 1 65 65 SER CB C 13 63.011 0.05 . 1 . 485 . . 65 SER CB . 19559 1 195 . 1 1 65 65 SER N N 15 114.960 0.034 . 1 . 262 . . 65 SER N . 19559 1 196 . 1 1 66 66 ARG H H 1 7.626 0.002 . 1 . 281 . . 66 ARG H . 19559 1 197 . 1 1 66 66 ARG CA C 13 58.779 0.043 . 1 . 396 . . 66 ARG CA . 19559 1 198 . 1 1 66 66 ARG CB C 13 30.718 0.05 . 1 . 462 . . 66 ARG CB . 19559 1 199 . 1 1 66 66 ARG N N 15 120.038 0.032 . 1 . 282 . . 66 ARG N . 19559 1 200 . 1 1 67 67 ARG H H 1 7.823 0.004 . 1 . 255 . . 67 ARG H . 19559 1 201 . 1 1 67 67 ARG CA C 13 58.247 0.024 . 1 . 463 . . 67 ARG CA . 19559 1 202 . 1 1 67 67 ARG CB C 13 31.002 0.05 . 1 . 357 . . 67 ARG CB . 19559 1 203 . 1 1 67 67 ARG N N 15 119.245 0.025 . 1 . 256 . . 67 ARG N . 19559 1 204 . 1 1 68 68 TYR H H 1 8.001 0.002 . 1 . 229 . . 68 TYR H . 19559 1 205 . 1 1 68 68 TYR CA C 13 57.781 0.05 . 1 . 358 . . 68 TYR CA . 19559 1 206 . 1 1 68 68 TYR N N 15 118.841 0.055 . 1 . 230 . . 68 TYR N . 19559 1 207 . 1 1 85 85 THR CA C 13 62.166 0.05 . 1 . 369 . . 85 THR CA . 19559 1 208 . 1 1 85 85 THR CB C 13 70.190 0.05 . 1 . 370 . . 85 THR CB . 19559 1 209 . 1 1 86 86 ALA H H 1 8.019 0.005 . 1 . 247 . . 86 ALA H . 19559 1 210 . 1 1 86 86 ALA CA C 13 56.179 0.017 . 1 . 489 . . 86 ALA CA . 19559 1 211 . 1 1 86 86 ALA CB C 13 19.419 0.05 . 1 . 461 . . 86 ALA CB . 19559 1 212 . 1 1 86 86 ALA N N 15 125.545 0.07 . 1 . 248 . . 86 ALA N . 19559 1 213 . 1 1 87 87 ARG H H 1 8.392 0.002 . 1 . 245 . . 87 ARG H . 19559 1 214 . 1 1 87 87 ARG CA C 13 59.155 0.034 . 1 . 420 . . 87 ARG CA . 19559 1 215 . 1 1 87 87 ARG CB C 13 29.167 0.05 . 1 . 471 . . 87 ARG CB . 19559 1 216 . 1 1 87 87 ARG N N 15 119.231 0.019 . 1 . 246 . . 87 ARG N . 19559 1 217 . 1 1 88 88 GLY H H 1 8.086 0.002 . 1 . 331 . . 88 GLY H . 19559 1 218 . 1 1 88 88 GLY CA C 13 46.640 0.05 . 1 . 421 . . 88 GLY CA . 19559 1 219 . 1 1 88 88 GLY N N 15 107.157 0.026 . 1 . 332 . . 88 GLY N . 19559 1 220 . 1 1 91 91 ALA H H 1 8.230 0.002 . 1 . 51 . . 91 ALA H . 19559 1 221 . 1 1 91 91 ALA CA C 13 55.083 0.017 . 1 . 50 . . 91 ALA CA . 19559 1 222 . 1 1 91 91 ALA CB C 13 18.323 0.05 . 1 . 192 . . 91 ALA CB . 19559 1 223 . 1 1 91 91 ALA N N 15 118.949 0.011 . 1 . 52 . . 91 ALA N . 19559 1 224 . 1 1 92 92 THR H H 1 7.986 0.003 . 1 . 54 . . 92 THR H . 19559 1 225 . 1 1 92 92 THR CA C 13 66.395 0.015 . 1 . 53 . . 92 THR CA . 19559 1 226 . 1 1 92 92 THR CB C 13 69.236 0.05 . 1 . 191 . . 92 THR CB . 19559 1 227 . 1 1 92 92 THR N N 15 114.004 0.046 . 1 . 55 . . 92 THR N . 19559 1 228 . 1 1 93 93 VAL H H 1 7.680 0.004 . 1 . 57 . . 93 VAL H . 19559 1 229 . 1 1 93 93 VAL CA C 13 66.329 0.043 . 1 . 56 . . 93 VAL CA . 19559 1 230 . 1 1 93 93 VAL CB C 13 31.379 0.05 . 1 . 193 . . 93 VAL CB . 19559 1 231 . 1 1 93 93 VAL N N 15 122.778 0.029 . 1 . 58 . . 93 VAL N . 19559 1 232 . 1 1 94 94 VAL H H 1 7.742 0.05 . 1 . 60 . . 94 VAL H . 19559 1 233 . 1 1 94 94 VAL CA C 13 66.884 0.014 . 1 . 59 . . 94 VAL CA . 19559 1 234 . 1 1 94 94 VAL CB C 13 31.067 0.05 . 1 . 194 . . 94 VAL CB . 19559 1 235 . 1 1 94 94 VAL N N 15 118.042 0.029 . 1 . 61 . . 94 VAL N . 19559 1 236 . 1 1 95 95 GLU H H 1 7.653 0.001 . 1 . 63 . . 95 GLU H . 19559 1 237 . 1 1 95 95 GLU CA C 13 59.160 0.019 . 1 . 62 . . 95 GLU CA . 19559 1 238 . 1 1 95 95 GLU CB C 13 29.054 0.05 . 1 . 195 . . 95 GLU CB . 19559 1 239 . 1 1 95 95 GLU N N 15 118.757 0.059 . 1 . 64 . . 95 GLU N . 19559 1 240 . 1 1 96 96 GLU H H 1 7.276 0.001 . 1 . 66 . . 96 GLU H . 19559 1 241 . 1 1 96 96 GLU CA C 13 58.910 0.027 . 1 . 65 . . 96 GLU CA . 19559 1 242 . 1 1 96 96 GLU CB C 13 29.190 0.05 . 1 . 196 . . 96 GLU CB . 19559 1 243 . 1 1 96 96 GLU N N 15 118.174 0.048 . 1 . 67 . . 96 GLU N . 19559 1 244 . 1 1 97 97 LEU H H 1 8.043 0.002 . 1 . 69 . . 97 LEU H . 19559 1 245 . 1 1 97 97 LEU CA C 13 57.473 0.038 . 1 . 68 . . 97 LEU CA . 19559 1 246 . 1 1 97 97 LEU CB C 13 42.313 0.05 . 1 . 197 . . 97 LEU CB . 19559 1 247 . 1 1 97 97 LEU N N 15 121.170 0.059 . 1 . 70 . . 97 LEU N . 19559 1 248 . 1 1 98 98 PHE H H 1 6.953 0.002 . 1 . 73 . . 98 PHE H . 19559 1 249 . 1 1 98 98 PHE CA C 13 57.558 0.024 . 1 . 71 . . 98 PHE CA . 19559 1 250 . 1 1 98 98 PHE CB C 13 38.762 0.05 . 1 . 72 . . 98 PHE CB . 19559 1 251 . 1 1 98 98 PHE N N 15 111.958 0.059 . 1 . 74 . . 98 PHE N . 19559 1 252 . 1 1 99 99 ARG H H 1 7.315 0.002 . 1 . 77 . . 99 ARG H . 19559 1 253 . 1 1 99 99 ARG CA C 13 60.042 0.014 . 1 . 75 . . 99 ARG CA . 19559 1 254 . 1 1 99 99 ARG CB C 13 30.118 0.05 . 1 . 76 . . 99 ARG CB . 19559 1 255 . 1 1 99 99 ARG N N 15 124.790 0.052 . 1 . 78 . . 99 ARG N . 19559 1 256 . 1 1 100 100 ASP H H 1 8.593 0.004 . 1 . 81 . . 100 ASP H . 19559 1 257 . 1 1 100 100 ASP CA C 13 53.755 0.005 . 1 . 79 . . 100 ASP CA . 19559 1 258 . 1 1 100 100 ASP CB C 13 40.834 0.05 . 1 . 80 . . 100 ASP CB . 19559 1 259 . 1 1 100 100 ASP N N 15 116.476 0.048 . 1 . 82 . . 100 ASP N . 19559 1 260 . 1 1 101 101 GLY H H 1 7.491 0.001 . 1 . 84 . . 101 GLY H . 19559 1 261 . 1 1 101 101 GLY CA C 13 43.818 0.021 . 1 . 83 . . 101 GLY CA . 19559 1 262 . 1 1 101 101 GLY N N 15 109.007 0.042 . 1 . 85 . . 101 GLY N . 19559 1 263 . 1 1 102 102 VAL H H 1 8.139 0.001 . 1 . 88 . . 102 VAL H . 19559 1 264 . 1 1 102 102 VAL CA C 13 62.504 0.024 . 1 . 86 . . 102 VAL CA . 19559 1 265 . 1 1 102 102 VAL CB C 13 33.086 0.05 . 1 . 87 . . 102 VAL CB . 19559 1 266 . 1 1 102 102 VAL N N 15 120.126 0.042 . 1 . 89 . . 102 VAL N . 19559 1 267 . 1 1 103 103 ASN H H 1 6.332 0.003 . 1 . 92 . . 103 ASN H . 19559 1 268 . 1 1 103 103 ASN CA C 13 51.967 0.027 . 1 . 90 . . 103 ASN CA . 19559 1 269 . 1 1 103 103 ASN CB C 13 39.802 0.05 . 1 . 91 . . 103 ASN CB . 19559 1 270 . 1 1 103 103 ASN N N 15 116.133 0.043 . 1 . 93 . . 103 ASN N . 19559 1 271 . 1 1 104 104 TRP H H 1 8.723 0.001 . 1 . 96 . . 104 TRP H . 19559 1 272 . 1 1 104 104 TRP CA C 13 61.199 0.052 . 1 . 94 . . 104 TRP CA . 19559 1 273 . 1 1 104 104 TRP CB C 13 31.034 0.05 . 1 . 95 . . 104 TRP CB . 19559 1 274 . 1 1 104 104 TRP N N 15 119.250 0.044 . 1 . 97 . . 104 TRP N . 19559 1 275 . 1 1 105 105 GLY H H 1 8.566 0.003 . 1 . 99 . . 105 GLY H . 19559 1 276 . 1 1 105 105 GLY CA C 13 47.467 0.005 . 1 . 98 . . 105 GLY CA . 19559 1 277 . 1 1 105 105 GLY N N 15 107.235 0.024 . 1 . 100 . . 105 GLY N . 19559 1 278 . 1 1 106 106 ARG H H 1 8.074 0.004 . 1 . 102 . . 106 ARG H . 19559 1 279 . 1 1 106 106 ARG CA C 13 58.451 0.026 . 1 . 101 . . 106 ARG CA . 19559 1 280 . 1 1 106 106 ARG CB C 13 31.228 0.05 . 1 . 198 . . 106 ARG CB . 19559 1 281 . 1 1 106 106 ARG N N 15 122.075 0.033 . 1 . 103 . . 106 ARG N . 19559 1 282 . 1 1 107 107 ILE H H 1 7.721 0.001 . 1 . 104 . . 107 ILE H . 19559 1 283 . 1 1 107 107 ILE CA C 13 67.015 0.064 . 1 . 199 . . 107 ILE CA . 19559 1 284 . 1 1 107 107 ILE N N 15 121.471 0.045 . 1 . 105 . . 107 ILE N . 19559 1 285 . 1 1 108 108 VAL H H 1 8.415 0.003 . 1 . 283 . . 108 VAL H . 19559 1 286 . 1 1 108 108 VAL CA C 13 68.303 0.027 . 1 . 374 . . 108 VAL CA . 19559 1 287 . 1 1 108 108 VAL CB C 13 31.292 0.05 . 1 . 464 . . 108 VAL CB . 19559 1 288 . 1 1 108 108 VAL N N 15 121.984 0.045 . 1 . 284 . . 108 VAL N . 19559 1 289 . 1 1 109 109 ALA H H 1 7.517 0.003 . 1 . 257 . . 109 ALA H . 19559 1 290 . 1 1 109 109 ALA CA C 13 55.120 0.034 . 1 . 375 . . 109 ALA CA . 19559 1 291 . 1 1 109 109 ALA CB C 13 18.865 0.05 . 1 . 337 . . 109 ALA CB . 19559 1 292 . 1 1 109 109 ALA N N 15 121.038 0.094 . 1 . 258 . . 109 ALA N . 19559 1 293 . 1 1 110 110 PHE H H 1 8.121 0.003 . 1 . 209 . . 110 PHE H . 19559 1 294 . 1 1 110 110 PHE CA C 13 60.724 0.013 . 1 . 338 . . 110 PHE CA . 19559 1 295 . 1 1 110 110 PHE CB C 13 38.767 0.05 . 1 . 451 . . 110 PHE CB . 19559 1 296 . 1 1 110 110 PHE N N 15 120.929 0.065 . 1 . 210 . . 110 PHE N . 19559 1 297 . 1 1 111 111 PHE H H 1 8.043 0.002 . 1 . 249 . . 111 PHE H . 19559 1 298 . 1 1 111 111 PHE CA C 13 63.250 0.014 . 1 . 200 . . 111 PHE CA . 19559 1 299 . 1 1 111 111 PHE CB C 13 36.959 0.05 . 1 . 202 . . 111 PHE CB . 19559 1 300 . 1 1 111 111 PHE N N 15 120.612 0.073 . 1 . 250 . . 111 PHE N . 19559 1 301 . 1 1 112 112 GLU H H 1 8.318 0.002 . 1 . 108 . . 112 GLU H . 19559 1 302 . 1 1 112 112 GLU CA C 13 58.871 0.025 . 1 . 106 . . 112 GLU CA . 19559 1 303 . 1 1 112 112 GLU CB C 13 29.689 0.05 . 1 . 107 . . 112 GLU CB . 19559 1 304 . 1 1 112 112 GLU N N 15 118.523 0.05 . 1 . 109 . . 112 GLU N . 19559 1 305 . 1 1 113 113 PHE H H 1 9.103 0.006 . 1 . 111 . . 113 PHE H . 19559 1 306 . 1 1 113 113 PHE CA C 13 60.959 0.033 . 1 . 110 . . 113 PHE CA . 19559 1 307 . 1 1 113 113 PHE CB C 13 38.094 0.05 . 1 . 201 . . 113 PHE CB . 19559 1 308 . 1 1 113 113 PHE N N 15 121.864 0.045 . 1 . 112 . . 113 PHE N . 19559 1 309 . 1 1 114 114 GLY H H 1 8.154 0.002 . 1 . 114 . . 114 GLY H . 19559 1 310 . 1 1 114 114 GLY CA C 13 47.894 0.063 . 1 . 113 . . 114 GLY CA . 19559 1 311 . 1 1 114 114 GLY N N 15 107.880 0.069 . 1 . 115 . . 114 GLY N . 19559 1 312 . 1 1 115 115 GLY H H 1 8.972 0.001 . 1 . 116 . . 115 GLY H . 19559 1 313 . 1 1 115 115 GLY N N 15 109.250 0.04 . 1 . 117 . . 115 GLY N . 19559 1 314 . 1 1 118 118 CYS CA C 13 65.167 0.021 . 1 . 458 . . 118 CYS CA . 19559 1 315 . 1 1 118 118 CYS CB C 13 25.984 0.05 . 1 . 459 . . 118 CYS CB . 19559 1 316 . 1 1 119 119 VAL H H 1 8.097 0.002 . 1 . 237 . . 119 VAL H . 19559 1 317 . 1 1 119 119 VAL CA C 13 66.989 0.014 . 1 . 415 . . 119 VAL CA . 19559 1 318 . 1 1 119 119 VAL N N 15 121.713 0.047 . 1 . 238 . . 119 VAL N . 19559 1 319 . 1 1 120 120 GLU H H 1 8.565 0.001 . 1 . 323 . . 120 GLU H . 19559 1 320 . 1 1 120 120 GLU CA C 13 58.795 0.031 . 1 . 412 . . 120 GLU CA . 19559 1 321 . 1 1 120 120 GLU CB C 13 29.007 0.05 . 1 . 413 . . 120 GLU CB . 19559 1 322 . 1 1 120 120 GLU N N 15 119.172 0.032 . 1 . 324 . . 120 GLU N . 19559 1 323 . 1 1 121 121 SER H H 1 7.588 0.002 . 1 . 321 . . 121 SER H . 19559 1 324 . 1 1 121 121 SER CA C 13 63.597 0.006 . 1 . 414 . . 121 SER CA . 19559 1 325 . 1 1 121 121 SER CB C 13 61.910 0.05 . 1 . 450 . . 121 SER CB . 19559 1 326 . 1 1 121 121 SER N N 15 115.573 0.043 . 1 . 322 . . 121 SER N . 19559 1 327 . 1 1 122 122 VAL H H 1 7.286 0.003 . 1 . 241 . . 122 VAL H . 19559 1 328 . 1 1 122 122 VAL CA C 13 66.275 0.037 . 1 . 366 . . 122 VAL CA . 19559 1 329 . 1 1 122 122 VAL N N 15 121.487 0.052 . 1 . 242 . . 122 VAL N . 19559 1 330 . 1 1 123 123 ASN H H 1 8.334 0.004 . 1 . 303 . . 123 ASN H . 19559 1 331 . 1 1 123 123 ASN CA C 13 55.629 0.06 . 1 . 390 . . 123 ASN CA . 19559 1 332 . 1 1 123 123 ASN CB C 13 38.465 0.05 . 1 . 391 . . 123 ASN CB . 19559 1 333 . 1 1 123 123 ASN N N 15 121.673 0.029 . 1 . 304 . . 123 ASN N . 19559 1 334 . 1 1 124 124 ARG H H 1 7.544 0.001 . 1 . 273 . . 124 ARG H . 19559 1 335 . 1 1 124 124 ARG CA C 13 55.164 0.001 . 1 . 367 . . 124 ARG CA . 19559 1 336 . 1 1 124 124 ARG CB C 13 29.737 0.05 . 1 . 368 . . 124 ARG CB . 19559 1 337 . 1 1 124 124 ARG N N 15 117.255 0.031 . 1 . 274 . . 124 ARG N . 19559 1 338 . 1 1 125 125 GLU H H 1 7.822 0.002 . 1 . 243 . . 125 GLU H . 19559 1 339 . 1 1 125 125 GLU CA C 13 57.763 0.05 . 1 . 454 . . 125 GLU CA . 19559 1 340 . 1 1 125 125 GLU N N 15 114.389 0.073 . 1 . 244 . . 125 GLU N . 19559 1 341 . 1 1 128 128 PRO CA C 13 65.957 0.05 . 1 . 385 . . 128 PRO CA . 19559 1 342 . 1 1 128 128 PRO CB C 13 31.394 0.05 . 1 . 384 . . 128 PRO CB . 19559 1 343 . 1 1 129 129 LEU H H 1 7.842 0.001 . 1 . 267 . . 129 LEU H . 19559 1 344 . 1 1 129 129 LEU CA C 13 56.496 0.013 . 1 . 386 . . 129 LEU CA . 19559 1 345 . 1 1 129 129 LEU CB C 13 41.790 0.05 . 1 . 398 . . 129 LEU CB . 19559 1 346 . 1 1 129 129 LEU N N 15 114.737 0.05 . 1 . 268 . . 129 LEU N . 19559 1 347 . 1 1 130 130 VAL H H 1 7.720 0.002 . 1 . 293 . . 130 VAL H . 19559 1 348 . 1 1 130 130 VAL CA C 13 66.699 0.034 . 1 . 387 . . 130 VAL CA . 19559 1 349 . 1 1 130 130 VAL CB C 13 31.686 0.05 . 1 . 388 . . 130 VAL CB . 19559 1 350 . 1 1 130 130 VAL N N 15 119.193 0.033 . 1 . 294 . . 130 VAL N . 19559 1 351 . 1 1 131 131 ASP H H 1 7.166 0.003 . 1 . 269 . . 131 ASP H . 19559 1 352 . 1 1 131 131 ASP CA C 13 57.497 0.019 . 1 . 389 . . 131 ASP CA . 19559 1 353 . 1 1 131 131 ASP CB C 13 40.720 0.05 . 1 . 372 . . 131 ASP CB . 19559 1 354 . 1 1 131 131 ASP N N 15 115.449 0.091 . 1 . 270 . . 131 ASP N . 19559 1 355 . 1 1 132 132 ASN H H 1 6.752 0.002 . 1 . 253 . . 132 ASN H . 19559 1 356 . 1 1 132 132 ASN CA C 13 55.615 0.015 . 1 . 373 . . 132 ASN CA . 19559 1 357 . 1 1 132 132 ASN N N 15 117.308 0.041 . 1 . 254 . . 132 ASN N . 19559 1 358 . 1 1 133 133 ILE H H 1 7.919 0.003 . 1 . 205 . . 133 ILE H . 19559 1 359 . 1 1 133 133 ILE CA C 13 65.003 0.029 . 1 . 448 . . 133 ILE CA . 19559 1 360 . 1 1 133 133 ILE CB C 13 37.259 0.05 . 1 . 449 . . 133 ILE CB . 19559 1 361 . 1 1 133 133 ILE N N 15 120.438 0.024 . 1 . 206 . . 133 ILE N . 19559 1 362 . 1 1 134 134 ALA H H 1 8.068 0.003 . 1 . 299 . . 134 ALA H . 19559 1 363 . 1 1 134 134 ALA CA C 13 55.203 0.012 . 1 . 355 . . 134 ALA CA . 19559 1 364 . 1 1 134 134 ALA CB C 13 17.977 0.05 . 1 . 356 . . 134 ALA CB . 19559 1 365 . 1 1 134 134 ALA N N 15 120.791 0.078 . 1 . 300 . . 134 ALA N . 19559 1 366 . 1 1 135 135 LEU H H 1 7.171 0.002 . 1 . 227 . . 135 LEU H . 19559 1 367 . 1 1 135 135 LEU CA C 13 58.523 0.044 . 1 . 352 . . 135 LEU CA . 19559 1 368 . 1 1 135 135 LEU CB C 13 41.153 0.05 . 1 . 353 . . 135 LEU CB . 19559 1 369 . 1 1 135 135 LEU N N 15 122.117 0.032 . 1 . 228 . . 135 LEU N . 19559 1 370 . 1 1 136 136 TRP H H 1 8.606 0.001 . 1 . 225 . . 136 TRP H . 19559 1 371 . 1 1 136 136 TRP CA C 13 58.055 0.01 . 1 . 354 . . 136 TRP CA . 19559 1 372 . 1 1 136 136 TRP CB C 13 27.582 0.05 . 1 . 339 . . 136 TRP CB . 19559 1 373 . 1 1 136 136 TRP N N 15 122.463 0.042 . 1 . 226 . . 136 TRP N . 19559 1 374 . 1 1 137 137 MET H H 1 9.115 0.003 . 1 . 213 . . 137 MET H . 19559 1 375 . 1 1 137 137 MET CA C 13 60.358 0.024 . 1 . 340 . . 137 MET CA . 19559 1 376 . 1 1 137 137 MET CB C 13 38.010 0.05 . 1 . 445 . . 137 MET CB . 19559 1 377 . 1 1 137 137 MET N N 15 119.547 0.059 . 1 . 214 . . 137 MET N . 19559 1 378 . 1 1 138 138 THR H H 1 8.207 0.001 . 1 . 443 . . 138 THR H . 19559 1 379 . 1 1 138 138 THR CA C 13 68.521 0.011 . 1 . 405 . . 138 THR CA . 19559 1 380 . 1 1 138 138 THR N N 15 118.280 0.065 . 1 . 444 . . 138 THR N . 19559 1 381 . 1 1 139 139 GLU H H 1 8.950 0.002 . 1 . 309 . . 139 GLU H . 19559 1 382 . 1 1 139 139 GLU CA C 13 59.787 0.02 . 1 . 392 . . 139 GLU CA . 19559 1 383 . 1 1 139 139 GLU CB C 13 30.074 0.05 . 1 . 446 . . 139 GLU CB . 19559 1 384 . 1 1 139 139 GLU N N 15 121.211 0.055 . 1 . 310 . . 139 GLU N . 19559 1 385 . 1 1 140 140 TYR H H 1 8.413 0.003 . 1 . 275 . . 140 TYR H . 19559 1 386 . 1 1 140 140 TYR CA C 13 63.540 0.019 . 1 . 381 . . 140 TYR CA . 19559 1 387 . 1 1 140 140 TYR CB C 13 39.089 0.05 . 1 . 382 . . 140 TYR CB . 19559 1 388 . 1 1 140 140 TYR N N 15 121.422 0.041 . 1 . 276 . . 140 TYR N . 19559 1 389 . 1 1 141 141 LEU H H 1 8.565 0.002 . 1 . 265 . . 141 LEU H . 19559 1 390 . 1 1 141 141 LEU CA C 13 59.204 0.062 . 1 . 383 . . 141 LEU CA . 19559 1 391 . 1 1 141 141 LEU CB C 13 42.730 0.05 . 1 . 447 . . 141 LEU CB . 19559 1 392 . 1 1 141 141 LEU N N 15 120.778 0.068 . 1 . 266 . . 141 LEU N . 19559 1 393 . 1 1 142 142 ASN H H 1 8.614 0.002 . 1 . 120 . . 142 ASN H . 19559 1 394 . 1 1 142 142 ASN CA C 13 55.832 0.017 . 1 . 118 . . 142 ASN CA . 19559 1 395 . 1 1 142 142 ASN CB C 13 38.235 0.05 . 1 . 119 . . 142 ASN CB . 19559 1 396 . 1 1 142 142 ASN N N 15 116.099 0.03 . 1 . 121 . . 142 ASN N . 19559 1 397 . 1 1 143 143 ARG H H 1 8.502 0.001 . 1 . 124 . . 143 ARG H . 19559 1 398 . 1 1 143 143 ARG CA C 13 57.868 0.017 . 1 . 122 . . 143 ARG CA . 19559 1 399 . 1 1 143 143 ARG CB C 13 31.221 0.05 . 1 . 123 . . 143 ARG CB . 19559 1 400 . 1 1 143 143 ARG N N 15 117.215 0.031 . 1 . 125 . . 143 ARG N . 19559 1 401 . 1 1 144 144 HIS H H 1 7.946 0.001 . 1 . 128 . . 144 HIS H . 19559 1 402 . 1 1 144 144 HIS CA C 13 57.126 0.022 . 1 . 126 . . 144 HIS CA . 19559 1 403 . 1 1 144 144 HIS CB C 13 31.416 0.05 . 1 . 127 . . 144 HIS CB . 19559 1 404 . 1 1 144 144 HIS N N 15 115.200 0.054 . 1 . 129 . . 144 HIS N . 19559 1 405 . 1 1 145 145 LEU H H 1 7.251 0.003 . 1 . 131 . . 145 LEU H . 19559 1 406 . 1 1 145 145 LEU CA C 13 55.296 0.009 . 1 . 130 . . 145 LEU CA . 19559 1 407 . 1 1 145 145 LEU CB C 13 43.308 0.05 . 1 . 423 . . 145 LEU CB . 19559 1 408 . 1 1 145 145 LEU N N 15 117.502 0.043 . 1 . 132 . . 145 LEU N . 19559 1 409 . 1 1 146 146 HIS H H 1 8.011 0.002 . 1 . 134 . . 146 HIS H . 19559 1 410 . 1 1 146 146 HIS CA C 13 60.562 0.004 . 1 . 133 . . 146 HIS CA . 19559 1 411 . 1 1 146 146 HIS CB C 13 31.971 0.05 . 1 . 424 . . 146 HIS CB . 19559 1 412 . 1 1 146 146 HIS N N 15 121.381 0.069 . 1 . 135 . . 146 HIS N . 19559 1 413 . 1 1 147 147 THR H H 1 8.067 0.004 . 1 . 137 . . 147 THR H . 19559 1 414 . 1 1 147 147 THR CA C 13 66.419 0.014 . 1 . 136 . . 147 THR CA . 19559 1 415 . 1 1 147 147 THR N N 15 113.637 0.027 . 1 . 138 . . 147 THR N . 19559 1 416 . 1 1 148 148 TRP H H 1 7.552 0.003 . 1 . 140 . . 148 TRP H . 19559 1 417 . 1 1 148 148 TRP CA C 13 62.809 0.025 . 1 . 139 . . 148 TRP CA . 19559 1 418 . 1 1 148 148 TRP CB C 13 28.406 0.05 . 1 . 425 . . 148 TRP CB . 19559 1 419 . 1 1 148 148 TRP N N 15 122.815 0.034 . 1 . 141 . . 148 TRP N . 19559 1 420 . 1 1 149 149 ILE H H 1 8.348 0.002 . 1 . 143 . . 149 ILE H . 19559 1 421 . 1 1 149 149 ILE CA C 13 66.356 0.016 . 1 . 142 . . 149 ILE CA . 19559 1 422 . 1 1 149 149 ILE CB C 13 35.197 0.05 . 1 . 426 . . 149 ILE CB . 19559 1 423 . 1 1 149 149 ILE N N 15 120.766 0.054 . 1 . 144 . . 149 ILE N . 19559 1 424 . 1 1 150 150 GLN H H 1 8.208 0.001 . 1 . 146 . . 150 GLN H . 19559 1 425 . 1 1 150 150 GLN CA C 13 58.552 0.006 . 1 . 145 . . 150 GLN CA . 19559 1 426 . 1 1 150 150 GLN CB C 13 28.625 0.05 . 1 . 427 . . 150 GLN CB . 19559 1 427 . 1 1 150 150 GLN N N 15 118.235 0.046 . 1 . 147 . . 150 GLN N . 19559 1 428 . 1 1 151 151 ASP H H 1 8.079 0.002 . 1 . 149 . . 151 ASP H . 19559 1 429 . 1 1 151 151 ASP CA C 13 55.967 0.011 . 1 . 148 . . 151 ASP CA . 19559 1 430 . 1 1 151 151 ASP CB C 13 40.396 0.05 . 1 . 428 . . 151 ASP CB . 19559 1 431 . 1 1 151 151 ASP N N 15 120.478 0.083 . 1 . 150 . . 151 ASP N . 19559 1 432 . 1 1 152 152 ASN H H 1 7.138 0.001 . 1 . 152 . . 152 ASN H . 19559 1 433 . 1 1 152 152 ASN CA C 13 53.347 0.015 . 1 . 151 . . 152 ASN CA . 19559 1 434 . 1 1 152 152 ASN CB C 13 37.782 0.05 . 1 . 429 . . 152 ASN CB . 19559 1 435 . 1 1 152 152 ASN N N 15 118.417 0.039 . 1 . 153 . . 152 ASN N . 19559 1 436 . 1 1 153 153 GLY H H 1 7.336 0.001 . 1 . 155 . . 153 GLY H . 19559 1 437 . 1 1 153 153 GLY CA C 13 46.036 0.012 . 1 . 154 . . 153 GLY CA . 19559 1 438 . 1 1 153 153 GLY N N 15 105.665 0.031 . 1 . 156 . . 153 GLY N . 19559 1 439 . 1 1 154 154 GLY H H 1 8.642 0.001 . 1 . 158 . . 154 GLY H . 19559 1 440 . 1 1 154 154 GLY CA C 13 44.650 0.013 . 1 . 157 . . 154 GLY CA . 19559 1 441 . 1 1 154 154 GLY N N 15 109.455 0.035 . 1 . 159 . . 154 GLY N . 19559 1 442 . 1 1 155 155 TRP H H 1 8.534 0.003 . 1 . 162 . . 155 TRP H . 19559 1 443 . 1 1 155 155 TRP CA C 13 60.480 0.015 . 1 . 160 . . 155 TRP CA . 19559 1 444 . 1 1 155 155 TRP CB C 13 28.929 0.05 . 1 . 161 . . 155 TRP CB . 19559 1 445 . 1 1 155 155 TRP N N 15 118.867 0.032 . 1 . 163 . . 155 TRP N . 19559 1 446 . 1 1 156 156 ASP H H 1 8.612 0.002 . 1 . 166 . . 156 ASP H . 19559 1 447 . 1 1 156 156 ASP CA C 13 57.921 0.031 . 1 . 164 . . 156 ASP CA . 19559 1 448 . 1 1 156 156 ASP CB C 13 40.839 0.05 . 1 . 165 . . 156 ASP CB . 19559 1 449 . 1 1 156 156 ASP N N 15 117.432 0.05 . 1 . 167 . . 156 ASP N . 19559 1 450 . 1 1 157 157 ALA H H 1 7.437 0.001 . 1 . 170 . . 157 ALA H . 19559 1 451 . 1 1 157 157 ALA CA C 13 54.879 0.014 . 1 . 168 . . 157 ALA CA . 19559 1 452 . 1 1 157 157 ALA CB C 13 18.913 0.05 . 1 . 169 . . 157 ALA CB . 19559 1 453 . 1 1 157 157 ALA N N 15 123.215 0.039 . 1 . 171 . . 157 ALA N . 19559 1 454 . 1 1 158 158 PHE H H 1 6.641 0.003 . 1 . 174 . . 158 PHE H . 19559 1 455 . 1 1 158 158 PHE CA C 13 61.053 0.004 . 1 . 172 . . 158 PHE CA . 19559 1 456 . 1 1 158 158 PHE CB C 13 37.561 0.05 . 1 . 173 . . 158 PHE CB . 19559 1 457 . 1 1 158 158 PHE N N 15 120.438 0.046 . 1 . 175 . . 158 PHE N . 19559 1 458 . 1 1 159 159 VAL H H 1 7.872 0.001 . 1 . 177 . . 159 VAL H . 19559 1 459 . 1 1 159 159 VAL CA C 13 66.618 0.02 . 1 . 176 . . 159 VAL CA . 19559 1 460 . 1 1 159 159 VAL CB C 13 31.846 0.05 . 1 . 430 . . 159 VAL CB . 19559 1 461 . 1 1 159 159 VAL N N 15 119.091 0.038 . 1 . 178 . . 159 VAL N . 19559 1 462 . 1 1 160 160 GLU H H 1 7.696 0.002 . 1 . 180 . . 160 GLU H . 19559 1 463 . 1 1 160 160 GLU CA C 13 59.140 0.017 . 1 . 179 . . 160 GLU CA . 19559 1 464 . 1 1 160 160 GLU CB C 13 29.721 0.05 . 1 . 431 . . 160 GLU CB . 19559 1 465 . 1 1 160 160 GLU N N 15 120.219 0.062 . 1 . 181 . . 160 GLU N . 19559 1 466 . 1 1 161 161 LEU H H 1 7.553 0.001 . 1 . 183 . . 161 LEU H . 19559 1 467 . 1 1 161 161 LEU CA C 13 57.049 0.036 . 1 . 182 . . 161 LEU CA . 19559 1 468 . 1 1 161 161 LEU CB C 13 43.528 0.05 . 1 . 432 . . 161 LEU CB . 19559 1 469 . 1 1 161 161 LEU N N 15 118.776 0.025 . 1 . 184 . . 161 LEU N . 19559 1 470 . 1 1 162 162 TYR H H 1 7.977 0.002 . 1 . 186 . . 162 TYR H . 19559 1 471 . 1 1 162 162 TYR CA C 13 59.541 0.017 . 1 . 185 . . 162 TYR CA . 19559 1 472 . 1 1 162 162 TYR CB C 13 38.838 0.05 . 1 . 394 . . 162 TYR CB . 19559 1 473 . 1 1 162 162 TYR N N 15 116.138 0.041 . 1 . 187 . . 162 TYR N . 19559 1 474 . 1 1 163 163 GLY H H 1 7.991 0.002 . 1 . 279 . . 163 GLY H . 19559 1 475 . 1 1 163 163 GLY CA C 13 46.316 0.05 . 1 . 395 . . 163 GLY CA . 19559 1 476 . 1 1 163 163 GLY N N 15 110.922 0.052 . 1 . 280 . . 163 GLY N . 19559 1 477 . 1 1 164 164 PRO CA C 13 63.948 0.013 . 1 . 345 . . 164 PRO CA . 19559 1 478 . 1 1 164 164 PRO CB C 13 31.958 0.05 . 1 . 346 . . 164 PRO CB . 19559 1 479 . 1 1 165 165 SER H H 1 8.090 0.003 . 1 . 219 . . 165 SER H . 19559 1 480 . 1 1 165 165 SER CA C 13 59.034 0.019 . 1 . 347 . . 165 SER CA . 19559 1 481 . 1 1 165 165 SER CB C 13 63.635 0.05 . 1 . 433 . . 165 SER CB . 19559 1 482 . 1 1 165 165 SER N N 15 114.743 0.067 . 1 . 220 . . 165 SER N . 19559 1 483 . 1 1 166 166 MET H H 1 8.098 0.002 . 1 . 235 . . 166 MET H . 19559 1 484 . 1 1 166 166 MET CA C 13 55.328 0.014 . 1 . 363 . . 166 MET CA . 19559 1 485 . 1 1 166 166 MET CB C 13 32.673 0.05 . 1 . 402 . . 166 MET CB . 19559 1 486 . 1 1 166 166 MET N N 15 122.442 0.027 . 1 . 236 . . 166 MET N . 19559 1 487 . 1 1 167 167 ARG H H 1 7.721 0.003 . 1 . 301 . . 167 ARG H . 19559 1 488 . 1 1 167 167 ARG CA C 13 57.390 0.05 . 1 . 403 . . 167 ARG CA . 19559 1 489 . 1 1 167 167 ARG N N 15 127.138 0.06 . 1 . 302 . . 167 ARG N . 19559 1 stop_ save_